data_02sot130
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;

;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C116 H180 Cl8 N16 O8'
_chemical_formula_weight          2210.36
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    11.9582(2)
_cell_length_b                    23.1506(3)
_cell_length_c                    23.5489(4)
_cell_angle_alpha                 79.2250(10)
_cell_angle_beta                  82.9650(10)
_cell_angle_gamma                 75.4470(10)
_cell_volume                      6179.28(17)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     43544
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.60
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.18
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.188
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2376
_exptl_absorpt_coefficient_mu     0.241
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8689
_exptl_absorpt_correction_T_max   0.9579
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius KappaCCD'
_diffrn_measurement_method        'φ & ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             60524
_diffrn_reflns_av_R_equivalents   0.0828
_diffrn_reflns_av_sigmaI/netI     0.0874
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -29
_diffrn_reflns_limit_k_max        30
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          2.91
_diffrn_reflns_theta_max          27.45
_reflns_number_total              25507
_reflns_number_gt                 14788
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
'DENZO (Otwinowskin & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_cell_refinement        'DENZO & COLLECT'
_computing_data_reduction          'DENZO & COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.1085P)²+0.4931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_number_reflns          25507
_refine_ls_number_parameters      1394
_refine_ls_number_restraints      12
_refine_ls_R_factor_all           0.1288
_refine_ls_R_factor_gt            0.0701
_refine_ls_wR_factor_ref          0.2074
_refine_ls_wR_factor_gt           0.1710
_refine_ls_goodness_of_fit_ref    1.013
_refine_ls_restrained_S_all       1.013
_refine_ls_shift/su_max           0.050
_refine_ls_shift/su_mean          0.004
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
H6N H -0.003(3) -0.1698(16) 0.8801(15) 0.038(10) Uiso 1 1 d . . .
H7N H 0.494(3) 0.3297(14) 0.8810(14) 0.024(9) Uiso 1 1 d . . .
H1N H 0.758(3) -0.0805(15) 0.6195(15) 0.030(9) Uiso 1 1 d . . .
H12N H 1.251(3) 0.4244(15) 0.6207(15) 0.031(9) Uiso 1 1 d . . .
H3N H 0.527(3) -0.0810(17) 0.7184(15) 0.041(10) Uiso 1 1 d . . .
H4N H 0.218(3) -0.1703(15) 0.7787(14) 0.030(8) Uiso 1 1 d . . .
H10N H 1.026(4) 0.4295(17) 0.7201(16) 0.049(11) Uiso 1 1 d . . .
H9N H 0.732(4) 0.3308(17) 0.7935(16) 0.050(11) Uiso 1 1 d . . .
C1 C 0.9076(2) -0.10625(12) 0.58040(11) 0.0216(6) Uani 1 1 d . . .
C2 C 0.8974(3) -0.16535(12) 0.58085(13) 0.0286(6) Uani 1 1 d . . .
H2 H 0.8289 -0.1774 0.5979 0.034 Uiso 1 1 calc R . .
C3 C 0.9868(3) -0.20610(14) 0.55656(14) 0.0365(8) Uani 1 1 d . . .
H3 H 0.9795 -0.2461 0.5567 0.044 Uiso 1 1 calc R . .
C4 C 1.0873(3) -0.18885(14) 0.53190(14) 0.0396(8) Uani 1 1 d . . .
H4 H 1.1485 -0.2167 0.5148 0.048 Uiso 1 1 calc R . .
C5 C 1.0977(3) -0.13093(14) 0.53242(13) 0.0358(8) Uani 1 1 d . . .
H5 H 1.1672 -0.1194 0.5162 0.043 Uiso 1 1 calc R . .
C6 C 1.0081(2) -0.08906(12) 0.55635(12) 0.0255(6) Uani 1 1 d . . .
H6 H 1.0159 -0.0492 0.5562 0.031 Uiso 1 1 calc R . .
C7 C 0.7822(2) -0.00500(11) 0.59406(10) 0.0167(5) Uani 1 1 d . . .
C8 C 0.6640(2) 0.02012(11) 0.61777(11) 0.0175(5) Uani 1 1 d . . .
C9 C 0.5975(2) 0.07951(11) 0.60779(11) 0.0180(5) Uani 1 1 d . . .
C10 C 0.4930(2) 0.07967(11) 0.64104(11) 0.0182(5) Uani 1 1 d . . .
C11 C 0.4991(2) 0.02043(11) 0.66923(11) 0.0177(5) Uani 1 1 d . . .
C12 C 0.4154(2) -0.00684(12) 0.70969(12) 0.0222(6) Uani 1 1 d . . .
C13 C 0.3913(3) -0.10552(14) 0.76522(14) 0.0351(7) Uani 1 1 d . . .
H13A H 0.3192 -0.0809 0.7821 0.042 Uiso 1 1 calc R . .
H13B H 0.4370 -0.1296 0.7976 0.042 Uiso 1 1 calc R . .
C14 C 0.3606(3) -0.14815(14) 0.73080(14) 0.0349(7) Uani 1 1 d . . .
H14A H 0.3163 -0.1241 0.6980 0.042 Uiso 1 1 calc R . .
H14B H 0.4328 -0.1734 0.7147 0.042 Uiso 1 1 calc R . .
C15 C 0.3335(2) -0.24578(12) 0.78713(11) 0.0211(6) Uani 1 1 d . . .
C16 C 0.2484(2) -0.27208(11) 0.82687(11) 0.0182(5) Uani 1 1 d . . .
C17 C 0.2519(2) -0.33194(11) 0.85406(11) 0.0186(5) Uani 1 1 d . . .
C18 C 0.1472(2) -0.33118(11) 0.88689(11) 0.0183(5) Uani 1 1 d . . .
C19 C 0.0821(2) -0.27126(11) 0.87813(11) 0.0167(5) Uani 1 1 d . . .
C20 C -0.0359(2) -0.24587(11) 0.90123(11) 0.0168(5) Uani 1 1 d . . .
C21 C -0.1595(2) -0.14393(12) 0.91507(12) 0.0241(6) Uani 1 1 d . . .
C22 C -0.2620(2) -0.15956(13) 0.93726(13) 0.0289(7) Uani 1 1 d . . .
H22 H -0.2706 -0.1993 0.9377 0.035 Uiso 1 1 calc R . .
C23 C -0.3527(3) -0.11686(14) 0.95902(14) 0.0393(8) Uani 1 1 d . . .
H23 H -0.4235 -0.1276 0.9742 0.047 Uiso 1 1 calc R . .
C24 C -0.3410(3) -0.05917(15) 0.95885(15) 0.0461(9) Uani 1 1 d . . .
H24 H -0.4034 -0.0305 0.9742 0.055 Uiso 1 1 calc R . .
C25 C -0.2396(3) -0.04295(14) 0.93660(16) 0.0456(9) Uani 1 1 d . . .
H25 H -0.2322 -0.0030 0.9363 0.055 Uiso 1 1 calc R . .
C26 C -0.1475(3) -0.08500(13) 0.91452(14) 0.0367(8) Uani 1 1 d . . .
H26 H -0.0772 -0.0739 0.8992 0.044 Uiso 1 1 calc R . .
N1 N 0.8111(2) -0.06685(10) 0.60422(10) 0.0216(5) Uani 1 1 d . . .
N2 N 0.60366(19) -0.01595(9) 0.65447(9) 0.0184(5) Uani 1 1 d . . .
N3 N 0.4570(2) -0.06598(12) 0.72970(13) 0.0368(7) Uani 1 1 d . . .
N4 N 0.2932(2) -0.18664(11) 0.76625(12) 0.0324(6) Uani 1 1 d . . .
N5 N 0.14406(19) -0.23543(9) 0.84228(9) 0.0180(5) Uani 1 1 d . . .
N6 N -0.0615(2) -0.18404(10) 0.89321(10) 0.0236(5) Uani 1 1 d . . .
O1 O 0.84764(16) 0.02632(8) 0.56849(8) 0.0207(4) Uani 1 1 d . . .
O2 O 0.31664(16) 0.02129(9) 0.72458(8) 0.0247(4) Uani 1 1 d . . .
O3 O 0.43230(16) -0.27449(9) 0.77296(8) 0.0259(4) Uani 1 1 d . . .
O4 O -0.10431(16) -0.27659(8) 0.92475(8) 0.0224(4) Uani 1 1 d . . .
Cl1 Cl 0.63005(6) 0.13946(3) 0.55902(3) 0.02254(15) Uani 1 1 d . . .
Cl2 Cl 0.38145(6) 0.14320(3) 0.64505(3) 0.02646(16) Uani 1 1 d . . .
Cl3 Cl 0.36049(5) -0.39624(3) 0.84799(3) 0.02506(16) Uani 1 1 d . . .
Cl4 Cl 0.11174(6) -0.39188(3) 0.93349(3) 0.02410(16) Uani 1 1 d . . .
C27 C 0.3408(2) 0.35316(11) 0.91699(11) 0.0207(6) Uani 1 1 d . . .
C28 C 0.3391(3) 0.41487(13) 0.90654(13) 0.0307(7) Uani 1 1 d . . .
H28 H 0.4049 0.4285 0.8876 0.037 Uiso 1 1 calc R . .
C29 C 0.2405(3) 0.45601(14) 0.92410(14) 0.0382(8) Uani 1 1 d . . .
H29 H 0.2390 0.4980 0.9173 0.046 Uiso 1 1 calc R . .
C30 C 0.1450(3) 0.43623(14) 0.95139(13) 0.0376(8) Uani 1 1 d . . .
H30 H 0.0776 0.4646 0.9630 0.045 Uiso 1 1 calc R . .
C31 C 0.1472(3) 0.37544(14) 0.96181(12) 0.0311(7) Uani 1 1 d . . .
H31 H 0.0812 0.3621 0.9808 0.037 Uiso 1 1 calc R . .
C32 C 0.2451(2) 0.33335(13) 0.94486(12) 0.0248(6) Uani 1 1 d . . .
H32 H 0.2462 0.2914 0.9523 0.030 Uiso 1 1 calc R . .
C33 C 0.4802(2) 0.25286(11) 0.91285(11) 0.0174(5) Uani 1 1 d . . .
C34 C 0.6000(2) 0.22981(11) 0.89074(11) 0.0173(5) Uani 1 1 d . . .
C35 C 0.6692(2) 0.17105(11) 0.90189(11) 0.0185(5) Uani 1 1 d . . .
C36 C 0.7730(2) 0.17168(12) 0.86833(11) 0.0195(5) Uani 1 1 d . . .
C37 C 0.7640(2) 0.23110(11) 0.83881(11) 0.0201(6) Uani 1 1 d . . .
C38 C 0.8465(2) 0.25883(13) 0.79841(12) 0.0251(6) Uani 1 1 d . . .
C39 C 0.8675(3) 0.35833(15) 0.74266(16) 0.0437(9) Uani 1 1 d . . .
H39A H 0.8216 0.3791 0.7093 0.052 Uiso 1 1 calc R . .
H39B H 0.9419 0.3342 0.7273 0.052 Uiso 1 1 calc R . .
C40 C 0.8918(3) 0.40527(15) 0.77359(15) 0.0416(8) Uani 1 1 d . . .
H40A H 0.8176 0.4301 0.7881 0.050 Uiso 1 1 calc R . .
H40B H 0.9365 0.3846 0.8074 0.050 Uiso 1 1 calc R . .
C41 C 0.9116(2) 0.50154(13) 0.71090(12) 0.0251(6) Uani 1 1 d . . .
C42 C 0.9931(2) 0.52634(12) 0.66708(11) 0.0202(5) Uani 1 1 d . . .
C43 C 0.9848(2) 0.58402(11) 0.63423(11) 0.0202(6) Uani 1 1 d . . .
C44 C 1.0889(2) 0.58218(11) 0.59951(11) 0.0191(5) Uani 1 1 d . . .
C45 C 1.1565(2) 0.52374(11) 0.61397(11) 0.0185(5) Uani 1 1 d . . .
C46 C 1.2760(2) 0.49845(11) 0.59241(11) 0.0181(5) Uani 1 1 d . . .
C47 C 1.4076(2) 0.39638(12) 0.58666(12) 0.0231(6) Uani 1 1 d . . .
C48 C 1.5076(3) 0.41393(13) 0.56208(13) 0.0305(7) Uani 1 1 d . . .
H48 H 1.5117 0.4550 0.5580 0.037 Uiso 1 1 calc R . .
C49 C 1.6020(3) 0.37091(14) 0.54349(13) 0.0350(7) Uani 1 1 d . . .
H49 H 1.6709 0.3827 0.5268 0.042 Uiso 1 1 calc R . .
C50 C 1.5963(3) 0.31097(14) 0.54911(14) 0.0397(8) Uani 1 1 d . . .
H50 H 1.6608 0.2820 0.5359 0.048 Uiso 1 1 calc R . .
C51 C 1.4972(3) 0.29366(14) 0.57393(14) 0.0393(8) Uani 1 1 d . . .
H51 H 1.4936 0.2525 0.5781 0.047 Uiso 1 1 calc R . .
C52 C 1.4023(3) 0.33582(13) 0.59292(14) 0.0334(7) Uani 1 1 d . . .
H52 H 1.3340 0.3236 0.6101 0.040 Uiso 1 1 calc R . .
N7 N 0.4444(2) 0.31449(10) 0.89842(10) 0.0204(5) Uani 1 1 d . . .
N8 N 0.65748(19) 0.26624(9) 0.85327(9) 0.0196(5) Uani 1 1 d . . .
N9 N 0.8053(3) 0.31843(13) 0.78037(14) 0.0454(8) Uani 1 1 d . . .
N10 N 0.9562(3) 0.44400(13) 0.73561(13) 0.0404(7) Uani 1 1 d . . .
N11 N 1.09782(19) 0.48962(9) 0.65402(9) 0.0199(5) Uani 1 1 d . . .
N12 N 1.3063(2) 0.43677(10) 0.60571(11) 0.0257(5) Uani 1 1 d . . .
O5 O 0.41782(16) 0.22050(8) 0.94018(8) 0.0210(4) Uani 1 1 d . . .
O6 O 0.94422(16) 0.23074(9) 0.78154(8) 0.0281(4) Uani 1 1 d . . .
O7 O 0.81235(17) 0.53003(10) 0.72539(9) 0.0316(5) Uani 1 1 d . . .
O8 O 1.34150(16) 0.52932(8) 0.56583(8) 0.0241(4) Uani 1 1 d . . .
Cl5 Cl 0.63970(6) 0.11116(3) 0.95180(3) 0.02386(16) Uani 1 1 d . . .
Cl6 Cl 0.88602(6) 0.10893(3) 0.86441(3) 0.03226(18) Uani 1 1 d . . .
Cl7 Cl 0.87335(6) 0.64790(3) 0.63533(3) 0.03347(19) Uani 1 1 d . . .
Cl8 Cl 1.11793(6) 0.63895(3) 0.54565(3) 0.02575(16) Uani 1 1 d . . .
C69 C 0.0611(2) 0.08643(13) 0.59821(12) 0.0244(6) Uani 1 1 d . . .
H69A H 0.0126 0.0616 0.5879 0.029 Uiso 1 1 calc R . .
H69B H 0.0611 0.1210 0.5663 0.029 Uiso 1 1 calc R . .
C70 C 0.1841(3) 0.04848(14) 0.60220(13) 0.0306(7) Uani 1 1 d . . .
H70A H 0.1842 0.0114 0.6311 0.037 Uiso 1 1 calc R . .
H70B H 0.2323 0.0716 0.6155 0.037 Uiso 1 1 calc R . .
C71 C 0.2356(3) 0.03098(15) 0.54386(13) 0.0313(7) Uani 1 1 d . . .
H71A H 0.1833 0.0111 0.5292 0.038 Uiso 1 1 calc R . .
H71B H 0.2408 0.0681 0.5159 0.038 Uiso 1 1 calc R . .
C72 C 0.3545(3) -0.0111(2) 0.54698(16) 0.0528(11) Uani 1 1 d . . .
H72A H 0.4081 0.0093 0.5591 0.079 Uiso 1 1 calc R . .
H72B H 0.3824 -0.0223 0.5087 0.079 Uiso 1 1 calc R . .
H72C H 0.3503 -0.0476 0.5752 0.079 Uiso 1 1 calc R . .
C73 C 0.0610(2) 0.15956(13) 0.66434(13) 0.0289(7) Uani 1 1 d . . .
H73A H 0.0284 0.1714 0.7023 0.035 Uiso 1 1 calc R . .
H73B H 0.1449 0.1419 0.6671 0.035 Uiso 1 1 calc R . .
C74 C 0.0459(4) 0.21596(16) 0.61906(16) 0.0481(9) Uani 1 1 d . B .
H74A H -0.0378 0.2338 0.6153 0.058 Uiso 1 1 calc R . .
H74B H 0.0815 0.2051 0.5811 0.058 Uiso 1 1 calc R . .
C75 C 0.1014(3) 0.26224(15) 0.63495(18) 0.0466(9) Uani 1 1 d . . .
H75A H 0.1842 0.2440 0.6411 0.056 Uiso 1 1 calc R A 1
H75B H 0.0622 0.2758 0.6713 0.056 Uiso 1 1 calc R A 1
C76 C 0.089(6) 0.3232(16) 0.579(4) 0.084(12) Uani 0.36(9) 1 d P B 1
H76A H 0.0082 0.3371 0.5693 0.126 Uiso 0.36(9) 1 calc PR B 1
H76B H 0.1385 0.3110 0.5449 0.126 Uiso 0.36(9) 1 calc PR B 1
H76C H 0.1132 0.3562 0.5912 0.126 Uiso 0.36(9) 1 calc PR B 1
C76' C 0.0705(15) 0.3216(9) 0.6005(10) 0.047(3) Uani 0.64(9) 1 d P B 2
H76D H 0.0965 0.3191 0.5597 0.070 Uiso 0.64(9) 1 calc PR B 2
H76E H 0.1080 0.3491 0.6141 0.070 Uiso 0.64(9) 1 calc PR B 2
H76F H -0.0138 0.3370 0.6044 0.070 Uiso 0.64(9) 1 calc PR B 2
C77 C 0.0224(2) 0.06080(13) 0.70585(12) 0.0280(6) Uani 1 1 d . . .
H77A H 0.1064 0.0460 0.7106 0.034 Uiso 1 1 calc R . .
H77B H -0.0143 0.0779 0.7410 0.034 Uiso 1 1 calc R . .
C78 C -0.0268(3) 0.00774(14) 0.70194(13) 0.0300(7) Uani 1 1 d . . .
H78A H -0.0012 -0.0051 0.6637 0.036 Uiso 1 1 calc R . .
H78B H -0.1125 0.0205 0.7049 0.036 Uiso 1 1 calc R . .
C79 C 0.0117(3) -0.04584(15) 0.74983(14) 0.0379(8) Uani 1 1 d . . .
H79A H 0.0974 -0.0586 0.7471 0.045 Uiso 1 1 calc R . .
H79B H -0.0143 -0.0332 0.7881 0.045 Uiso 1 1 calc R . .
C80 C -0.0378(3) -0.09892(15) 0.74503(15) 0.0443(9) Uani 1 1 d . . .
H80A H -0.1227 -0.0867 0.7488 0.066 Uiso 1 1 calc R . .
H80B H -0.0111 -0.1326 0.7760 0.066 Uiso 1 1 calc R . .
H80C H -0.0117 -0.1117 0.7072 0.066 Uiso 1 1 calc R . .
C81 C -0.1235(2) 0.13625(13) 0.64568(13) 0.0266(6) Uani 1 1 d . . .
H81A H -0.1317 0.1662 0.6095 0.032 Uiso 1 1 calc R . .
H81B H -0.1571 0.1028 0.6405 0.032 Uiso 1 1 calc R . .
C82 C -0.1941(3) 0.16627(16) 0.69505(14) 0.0350(7) Uani 1 1 d . . .
H82A H -0.1888 0.1366 0.7314 0.042 Uiso 1 1 calc R . .
H82B H -0.1623 0.2002 0.7006 0.042 Uiso 1 1 calc R . .
C83 C -0.3197(3) 0.18975(16) 0.68174(15) 0.0386(8) Uani 1 1 d . . .
H83A H -0.3230 0.2156 0.6431 0.046 Uiso 1 1 calc R . .
H83B H -0.3522 0.1549 0.6796 0.046 Uiso 1 1 calc R . .
C84 C -0.3950(3) 0.22567(19) 0.72538(17) 0.0524(10) Uani 1 1 d . . .
H84A H -0.3902 0.2011 0.7641 0.079 Uiso 1 1 calc R . .
H84B H -0.4756 0.2368 0.7152 0.079 Uiso 1 1 calc R . .
H84C H -0.3683 0.2624 0.7252 0.079 Uiso 1 1 calc R . .
N14 N 0.0051(2) 0.11113(11) 0.65355(10) 0.0245(5) Uani 1 1 d . . .
C53 C 0.2018(3) 0.09391(16) 0.84052(14) 0.0366(8) Uani 1 1 d . . .
H53A H 0.1179 0.1119 0.8378 0.044 Uiso 1 1 calc R . .
H53B H 0.2342 0.0826 0.8023 0.044 Uiso 1 1 calc R . .
C54 C 0.2160(3) 0.03721(17) 0.88479(16) 0.0480(9) Uani 1 1 d . . .
H54A H 0.1809 0.0475 0.9230 0.058 Uiso 1 1 calc R . .
H54B H 0.2995 0.0188 0.8883 0.058 Uiso 1 1 calc R . .
C55 C 0.1587(3) -0.00804(16) 0.86790(18) 0.0459(9) Uani 1 1 d . . .
H55A H 0.0738 0.0086 0.8693 0.055 Uiso 1 1 calc R . .
H55B H 0.1860 -0.0138 0.8275 0.055 Uiso 1 1 calc R . .
C56 C 0.1839(4) -0.0683(2) 0.9067(2) 0.0684(13) Uani 1 1 d . . .
H56A H 0.2679 -0.0832 0.9086 0.103 Uiso 1 1 calc R . .
H56B H 0.1533 -0.0971 0.8912 0.103 Uiso 1 1 calc R . .
H56C H 0.1472 -0.0640 0.9457 0.103 Uiso 1 1 calc R . .
C57 C 0.3858(2) 0.11566(15) 0.86154(13) 0.0318(7) Uani 1 1 d . . .
H57A H 0.3917 0.0857 0.8977 0.038 Uiso 1 1 calc R . .
H57B H 0.4201 0.1487 0.8673 0.038 Uiso 1 1 calc R . .
C58 C 0.4582(2) 0.08495(16) 0.81231(14) 0.0361(8) Uani 1 1 d . . .
H58A H 0.4276 0.0505 0.8070 0.043 Uiso 1 1 calc R . .
H58B H 0.4534 0.1141 0.7756 0.043 Uiso 1 1 calc R . .
C59 C 0.5835(3) 0.06261(16) 0.82720(14) 0.0381(8) Uani 1 1 d . . .
H59A H 0.5862 0.0373 0.8661 0.046 Uiso 1 1 calc R . .
H59B H 0.6151 0.0978 0.8289 0.046 Uiso 1 1 calc R . .
C60 C 0.6592(3) 0.02602(18) 0.78349(16) 0.0452(9) Uani 1 1 d . . .
H60A H 0.6315 -0.0104 0.7834 0.068 Uiso 1 1 calc R . .
H60B H 0.7395 0.0143 0.7941 0.068 Uiso 1 1 calc R . .
H60C H 0.6556 0.0506 0.7448 0.068 Uiso 1 1 calc R . .
C61 C 0.2424(3) 0.19220(15) 0.79986(12) 0.0363(8) Uani 1 1 d . . .
H61A H 0.2798 0.1750 0.7649 0.044 Uiso 1 1 calc R . .
H61B H 0.1586 0.2071 0.7947 0.044 Uiso 1 1 calc R . .
C62 C 0.2912(3) 0.24543(16) 0.80354(13) 0.0427(8) Uani 1 1 d . . .
H62A H 0.3769 0.2331 0.8002 0.051 Uiso 1 1 calc R . .
H62B H 0.2660 0.2585 0.8417 0.051 Uiso 1 1 calc R . .
C63 C 0.2500(4) 0.2988(2) 0.75488(16) 0.0620(12) Uani 1 1 d . . .
H63A H 0.2798 0.2863 0.7168 0.074 Uiso 1 1 calc R . .
H63B H 0.1643 0.3088 0.7566 0.074 Uiso 1 1 calc R . .
C64 C 0.2893(5) 0.3535(2) 0.7594(2) 0.0790(15) Uani 1 1 d . . .
H64A H 0.2564 0.3675 0.7960 0.119 Uiso 1 1 calc R . .
H64B H 0.2634 0.3854 0.7268 0.119 Uiso 1 1 calc R . .
H64C H 0.3741 0.3437 0.7582 0.119 Uiso 1 1 calc R . .
C65 C 0.2009(2) 0.16659(14) 0.90740(12) 0.0288(7) Uani 1 1 d . . .
H65A H 0.1973 0.1321 0.9390 0.035 Uiso 1 1 calc R . .
H65B H 0.2504 0.1902 0.9190 0.035 Uiso 1 1 calc R . .
C66 C 0.0788(3) 0.20674(16) 0.90119(13) 0.0349(7) Uani 1 1 d . . .
H66A H 0.0824 0.2446 0.8741 0.042 Uiso 1 1 calc R . .
H66B H 0.0307 0.1856 0.8851 0.042 Uiso 1 1 calc R . .
C67 C 0.0243(3) 0.22153(15) 0.96045(13) 0.0343(7) Uani 1 1 d . . .
H67A H 0.0117 0.1840 0.9857 0.041 Uiso 1 1 calc R . .
H67B H 0.0785 0.2372 0.9787 0.041 Uiso 1 1 calc R . .
C68 C -0.0909(3) 0.2683(2) 0.95589(15) 0.0512(11) Uani 1 1 d . . .
H68A H -0.0792 0.3052 0.9301 0.077 Uiso 1 1 calc R . .
H68B H -0.1212 0.2779 0.9945 0.077 Uiso 1 1 calc R . .
H68C H -0.1464 0.2520 0.9402 0.077 Uiso 1 1 calc R . .
N13 N 0.2582(2) 0.14183(12) 0.85209(10) 0.0302(6) Uani 1 1 d . . .
C101 C 0.4485(3) 0.32160(15) 0.35732(14) 0.0357(7) Uani 1 1 d . . .
H10A H 0.4839 0.3041 0.3222 0.043 Uiso 1 1 calc R . .
H10B H 0.3651 0.3386 0.3521 0.043 Uiso 1 1 calc R . .
C102 C 0.4595(4) 0.27065(18) 0.40895(17) 0.0529(10) Uani 1 1 d . . .
H10C H 0.5425 0.2521 0.4140 0.064 Uiso 1 1 calc R . .
H10D H 0.4247 0.2874 0.4445 0.064 Uiso 1 1 calc R . .
C103 C 0.3999(3) 0.22264(17) 0.40110(17) 0.0485(9) Uani 1 1 d . . .
H10E H 0.3171 0.2417 0.3958 0.058 Uiso 1 1 calc R . .
H10F H 0.4347 0.2064 0.3653 0.058 Uiso 1 1 calc R . .
C104 C 0.4078(5) 0.1707(2) 0.4511(2) 0.0854(17) Uani 1 1 d . . .
H10G H 0.4894 0.1525 0.4578 0.128 Uiso 1 1 calc R . .
H10H H 0.3720 0.1402 0.4419 0.128 Uiso 1 1 calc R . .
H10I H 0.3671 0.1857 0.4861 0.128 Uiso 1 1 calc R . .
C105 C 0.6311(2) 0.35040(13) 0.37086(12) 0.0259(6) Uani 1 1 d . . .
H10J H 0.6386 0.3239 0.4091 0.031 Uiso 1 1 calc R . .
H10K H 0.6628 0.3856 0.3725 0.031 Uiso 1 1 calc R . .
C106 C 0.7046(2) 0.31555(14) 0.32500(13) 0.0298(7) Uani 1 1 d . . .
H10L H 0.6807 0.2773 0.3262 0.036 Uiso 1 1 calc R . .
H10M H 0.6928 0.3399 0.2860 0.036 Uiso 1 1 calc R . .
C107 C 0.8319(3) 0.30168(14) 0.33643(14) 0.0330(7) Uani 1 1 d . . .
H10N H 0.8558 0.3402 0.3333 0.040 Uiso 1 1 calc R . .
H10O H 0.8417 0.2800 0.3766 0.040 Uiso 1 1 calc R . .
C108 C 0.9106(3) 0.26372(18) 0.29475(16) 0.0480(9) Uani 1 1 d . . .
H10P H 0.8891 0.2249 0.2985 0.072 Uiso 1 1 calc R . .
H10Q H 0.9913 0.2565 0.3039 0.072 Uiso 1 1 calc R . .
H10R H 0.9023 0.2852 0.2549 0.072 Uiso 1 1 calc R . .
C109 C 0.4446(3) 0.40561(14) 0.41149(12) 0.0298(7) Uani 1 1 d . . .
H10S H 0.4426 0.3751 0.4469 0.036 Uiso 1 1 calc R . .
H10T H 0.4929 0.4324 0.4180 0.036 Uiso 1 1 calc R . .
C110 C 0.3222(3) 0.4432(2) 0.40302(16) 0.0509(11) Uani 1 1 d . . .
H11A H 0.3245 0.4776 0.3712 0.061 Uiso 1 1 calc R . .
H11B H 0.2755 0.4181 0.3917 0.061 Uiso 1 1 calc R . .
C111 C 0.2655(3) 0.46686(17) 0.45752(15) 0.0430(9) Uani 1 1 d . . .
H11C H 0.2576 0.4321 0.4881 0.052 Uiso 1 1 calc R . .
H11D H 0.3172 0.4881 0.4708 0.052 Uiso 1 1 calc R . .
C112 C 0.1481(3) 0.5093(2) 0.45089(19) 0.0695(15) Uani 1 1 d . . .
H11E H 0.1538 0.5427 0.4191 0.104 Uiso 1 1 calc R . .
H11F H 0.1204 0.5254 0.4870 0.104 Uiso 1 1 calc R . .
H11G H 0.0936 0.4874 0.4423 0.104 Uiso 1 1 calc R . .
C113 C 0.4861(3) 0.41613(16) 0.30344(13) 0.0424(9) Uani 1 1 d . . .
H11H H 0.5201 0.3933 0.2714 0.051 Uiso 1 1 calc R . .
H11I H 0.4020 0.4311 0.2990 0.051 Uiso 1 1 calc R . .
C114 C 0.5388(5) 0.46931(16) 0.29745(15) 0.0624(13) Uani 1 1 d . . .
H11J H 0.6241 0.4560 0.2914 0.075 Uiso 1 1 calc R . .
H11K H 0.5200 0.4871 0.3335 0.075 Uiso 1 1 calc R . .
C115 C 0.4927(8) 0.5169(2) 0.24637(19) 0.132(3) Uani 1 1 d U . .
H11L H 0.5442 0.5060 0.2118 0.159 Uiso 1 1 calc R . .
H11M H 0.4161 0.5106 0.2408 0.159 Uiso 1 1 calc R . .
C116 C 0.4801(9) 0.5698(3) 0.2439(3) 0.199(6) Uani 1 1 d U . .
H11L H 0.4481 0.5812 0.2817 0.299 Uiso 1 1 calc R . .
H11M H 0.4268 0.5915 0.2144 0.299 Uiso 1 1 calc R . .
H11N H 0.5552 0.5805 0.2337 0.299 Uiso 1 1 calc R . .
N16 N 0.5030(2) 0.37297(11) 0.36084(10) 0.0281(6) Uani 1 1 d . . .
C85 C 0.1416(2) 0.40349(13) 0.11752(13) 0.0279(6) Uani 1 1 d . . .
H85A H 0.1129 0.3673 0.1161 0.033 Uiso 1 1 calc R . .
H85B H 0.1403 0.4274 0.0780 0.033 Uiso 1 1 calc R . .
C86 C 0.0567(3) 0.44121(14) 0.15775(14) 0.0328(7) Uani 1 1 d . . .
H86A H 0.1002 0.4630 0.1761 0.039 Uiso 1 1 calc R . .
H86B H 0.0003 0.4720 0.1339 0.039 Uiso 1 1 calc R . .
C87 C -0.0094(3) 0.40708(16) 0.20473(14) 0.0409(8) Uani 1 1 d . . .
H87A H 0.0371 0.3919 0.2388 0.049 Uiso 1 1 calc R . .
H87B H -0.0227 0.3718 0.1908 0.049 Uiso 1 1 calc R . .
C88 C -0.1280(3) 0.4479(2) 0.22325(16) 0.0518(10) Uani 1 1 d . . .
H88A H -0.1154 0.4846 0.2339 0.078 Uiso 1 1 calc R . .
H88B H -0.1656 0.4257 0.2566 0.078 Uiso 1 1 calc R . .
H88C H -0.1777 0.4590 0.1909 0.078 Uiso 1 1 calc R . .
C89 C 0.3188(2) 0.43572(12) 0.13506(13) 0.0265(6) Uani 1 1 d . . .
H89A H 0.4025 0.4201 0.1405 0.032 Uiso 1 1 calc R . .
H89B H 0.2822 0.4538 0.1697 0.032 Uiso 1 1 calc R . .
C90 C 0.3055(3) 0.48570(14) 0.08221(14) 0.0354(7) Uani 1 1 d . . .
H90A H 0.3338 0.4678 0.0466 0.042 Uiso 1 1 calc R . .
H90B H 0.2226 0.5061 0.0795 0.042 Uiso 1 1 calc R . .
C91 C 0.3735(3) 0.53154(14) 0.08674(15) 0.0404(8) Uani 1 1 d . . .
H91A H 0.4561 0.5106 0.0900 0.048 Uiso 1 1 calc R . .
H91B H 0.3449 0.5489 0.1226 0.048 Uiso 1 1 calc R . .
C92 C 0.3643(4) 0.58272(17) 0.0352(2) 0.0663(13) Uani 1 1 d . . .
H92A H 0.3950 0.5660 -0.0004 0.099 Uiso 1 1 calc R . .
H92B H 0.4090 0.6110 0.0408 0.099 Uiso 1 1 calc R . .
H92C H 0.2828 0.6040 0.0319 0.099 Uiso 1 1 calc R . .
C93 C 0.3311(2) 0.34700(12) 0.08506(12) 0.0264(6) Uani 1 1 d . . .
H93A H 0.2891 0.3161 0.0818 0.032 Uiso 1 1 calc R . .
H93B H 0.3279 0.3752 0.0478 0.032 Uiso 1 1 calc R . .
C94 C 0.4571(3) 0.31557(15) 0.09355(13) 0.0335(7) Uani 1 1 d . . .
H94A H 0.5031 0.3462 0.0910 0.040 Uiso 1 1 calc R . .
H94B H 0.4631 0.2904 0.1325 0.040 Uiso 1 1 calc R . .
C95 C 0.5047(3) 0.27597(14) 0.04738(13) 0.0340(7) Uani 1 1 d . . .
H95A H 0.4550 0.2473 0.0488 0.041 Uiso 1 1 calc R . .
H95B H 0.5006 0.3018 0.0088 0.041 Uiso 1 1 calc R . .
C96 C 0.6279(3) 0.24074(18) 0.05415(16) 0.0493(10) Uani 1 1 d . . .
H96A H 0.6770 0.2686 0.0549 0.074 Uiso 1 1 calc R . .
H96B H 0.6554 0.2187 0.0215 0.074 Uiso 1 1 calc R . .
H96C H 0.6314 0.2119 0.0905 0.074 Uiso 1 1 calc R . .
C97 C 0.2794(3) 0.34310(13) 0.19198(12) 0.0271(6) Uani 1 1 d . . .
H97A H 0.3611 0.3346 0.2012 0.033 Uiso 1 1 calc R . .
H97B H 0.2312 0.3662 0.2213 0.033 Uiso 1 1 calc R . .
C98 C 0.2450(3) 0.28361(14) 0.19729(14) 0.0356(7) Uani 1 1 d . . .
H98A H 0.2838 0.2625 0.1647 0.043 Uiso 1 1 calc R . .
H98B H 0.1602 0.2912 0.1954 0.043 Uiso 1 1 calc R . .
C99 C 0.2796(3) 0.24429(14) 0.25439(13) 0.0371(7) Uani 1 1 d . . .
H99A H 0.3629 0.2404 0.2577 0.045 Uiso 1 1 calc R . .
H99B H 0.2352 0.2640 0.2867 0.045 Uiso 1 1 calc R . .
C100 C 0.2573(4) 0.18194(15) 0.25942(17) 0.0530(10) Uani 1 1 d . . .
H10U H 0.1739 0.1854 0.2595 0.079 Uiso 1 1 calc R . .
H10V H 0.2855 0.1570 0.2956 0.079 Uiso 1 1 calc R . .
H10W H 0.2981 0.1630 0.2264 0.079 Uiso 1 1 calc R . .
N15 N 0.2672(2) 0.38235(10) 0.13271(10) 0.0251(5) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C6 1.383(4) . ?
C1 C2 1.402(4) . ?
C1 N1 1.408(3) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.228(3) . ?
C7 N1 1.368(3) . ?
C7 C8 1.471(4) . ?
C8 N2 1.358(3) . ?
C8 C9 1.397(4) . ?
C9 C10 1.391(4) . ?
C9 Cl1 1.721(3) . ?
C10 C11 1.396(4) . ?
C10 Cl2 1.728(2) . ?
C11 N2 1.366(3) . ?
C11 C12 1.473(4) . ?
C12 O2 1.241(3) . ?
C12 N3 1.348(4) . ?
C13 N3 1.438(4) . ?
C13 C14 1.523(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.435(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O3 1.241(3) . ?
C15 N4 1.350(4) . ?
C15 C16 1.465(4) . ?
C16 N5 1.372(3) . ?
C16 C17 1.406(4) . ?
C17 C18 1.386(4) . ?
C17 Cl3 1.728(2) . ?
C18 C19 1.401(3) . ?
C18 Cl4 1.723(3) . ?
C19 N5 1.358(3) . ?
C19 C20 1.465(4) . ?
C20 O4 1.231(3) . ?
C20 N6 1.368(3) . ?
C21 C22 1.379(4) . ?
C21 C26 1.405(4) . ?
C21 N6 1.409(3) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N1 H1N 0.79(4) . ?
N3 H3N 0.85(4) . ?
N4 H4N 0.92(3) . ?
N6 H6N 0.85(4) . ?
C27 C32 1.385(4) . ?
C27 C28 1.399(4) . ?
C27 N7 1.408(3) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O5 1.231(3) . ?
C33 N7 1.372(3) . ?
C33 C34 1.465(4) . ?
C34 N8 1.352(3) . ?
C34 C35 1.399(4) . ?
C35 C36 1.390(4) . ?
C35 Cl5 1.721(3) . ?
C36 C37 1.405(4) . ?
C36 Cl6 1.726(2) . ?
C37 N8 1.370(3) . ?
C37 C38 1.467(4) . ?
C38 O6 1.244(3) . ?
C38 N9 1.348(4) . ?
C39 N9 1.440(4) . ?
C39 C40 1.517(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N10 1.440(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O7 1.245(3) . ?
C41 N10 1.352(4) . ?
C41 C42 1.469(4) . ?
C42 N11 1.362(3) . ?
C42 C43 1.399(4) . ?
C43 C44 1.399(4) . ?
C43 Cl7 1.726(3) . ?
C44 C45 1.395(4) . ?
C44 Cl8 1.719(3) . ?
C45 N11 1.358(3) . ?
C45 C46 1.469(4) . ?
C46 O8 1.229(3) . ?
C46 N12 1.367(3) . ?
C47 C48 1.385(4) . ?
C47 C52 1.399(4) . ?
C47 N12 1.413(3) . ?
C48 C49 1.391(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
N7 H7N 0.79(4) . ?
N9 H9N 0.89(4) . ?
N10 H10N 0.88(4) . ?
N12 H12N 0.80(4) . ?
C69 C70 1.515(4) . ?
C69 N14 1.532(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.519(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.509(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.511(5) . ?
C73 N14 1.514(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.516(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76' 1.44(2) . ?
C75 C76 1.73(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?
C77 C78 1.510(4) . ?
C77 N14 1.524(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.529(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.519(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.521(4) . ?
C81 N14 1.523(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.513(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.508(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C53 C54 1.503(5) . ?
C53 N13 1.514(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.519(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.501(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N13 1.522(3) . ?
C57 C58 1.533(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.519(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.520(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.510(5) . ?
C61 N13 1.523(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.544(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.482(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.529(4) . ?
C65 N13 1.535(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.527(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.526(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C101 N16 1.512(4) . ?
C101 C102 1.520(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.511(5) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.510(6) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 N16 1.522(3) . ?
C105 C106 1.525(4) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C106 C107 1.522(4) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C107 C108 1.517(4) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 C110 1.519(4) . ?
C109 N16 1.532(3) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 C111 1.507(4) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.505(5) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 C114 1.495(6) . ?
C113 N16 1.525(4) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 C115 1.525(5) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C115 C116 1.189(8) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C85 N15 1.523(3) . ?
C85 C86 1.523(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.499(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.557(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 N15 1.526(4) . ?
C89 C90 1.527(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.515(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.523(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.519(4) . ?
C93 N15 1.527(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.518(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.505(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.514(4) . ?
C97 N15 1.518(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.516(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.513(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10U 0.9800 . ?
C100 H10V 0.9800 . ?
C100 H10W 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C6 C1 C2 119.9(2) . . ?
C6 C1 N1 123.5(2) . . ?
C2 C1 N1 116.6(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O1 C7 N1 124.0(2) . . ?
O1 C7 C8 123.5(2) . . ?
N1 C7 C8 112.5(2) . . ?
N2 C8 C9 110.5(2) . . ?
N2 C8 C7 120.6(2) . . ?
C9 C8 C7 128.9(2) . . ?
C10 C9 C8 106.2(2) . . ?
C10 C9 Cl1 125.8(2) . . ?
C8 C9 Cl1 127.7(2) . . ?
C9 C10 C11 106.7(2) . . ?
C9 C10 Cl2 124.4(2) . . ?
C11 C10 Cl2 128.9(2) . . ?
N2 C11 C10 110.0(2) . . ?
N2 C11 C12 118.4(2) . . ?
C10 C11 C12 131.5(2) . . ?
O2 C12 N3 122.8(3) . . ?
O2 C12 C11 124.0(2) . . ?
N3 C12 C11 113.2(2) . . ?
N3 C13 C14 111.9(3) . . ?
N3 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N3 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N4 C14 C13 111.6(3) . . ?
N4 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
O3 C15 N4 122.7(3) . . ?
O3 C15 C16 124.2(2) . . ?
N4 C15 C16 113.1(2) . . ?
N5 C16 C17 109.4(2) . . ?
N5 C16 C15 119.4(2) . . ?
C17 C16 C15 131.2(2) . . ?
C18 C17 C16 106.8(2) . . ?
C18 C17 Cl3 124.6(2) . . ?
C16 C17 Cl3 128.6(2) . . ?
C17 C18 C19 106.7(2) . . ?
C17 C18 Cl4 125.5(2) . . ?
C19 C18 Cl4 127.6(2) . . ?
N5 C19 C18 110.1(2) . . ?
N5 C19 C20 120.7(2) . . ?
C18 C19 C20 129.2(2) . . ?
O4 C20 N6 123.9(2) . . ?
O4 C20 C19 123.9(2) . . ?
N6 C20 C19 112.1(2) . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 N6 124.3(3) . . ?
C26 C21 N6 115.9(3) . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C7 N1 C1 128.4(3) . . ?
C7 N1 H1N 112(2) . . ?
C1 N1 H1N 118(2) . . ?
C8 N2 C11 106.5(2) . . ?
C12 N3 C13 125.4(3) . . ?
C12 N3 H3N 116(3) . . ?
C13 N3 H3N 118(3) . . ?
C15 N4 C14 125.2(3) . . ?
C15 N4 H4N 115(2) . . ?
C14 N4 H4N 119(2) . . ?
C19 N5 C16 107.0(2) . . ?
C20 N6 C21 128.9(3) . . ?
C20 N6 H6N 112(2) . . ?
C21 N6 H6N 117(2) . . ?
C32 C27 C28 120.1(2) . . ?
C32 C27 N7 124.0(2) . . ?
C28 C27 N7 115.8(3) . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 119.4(3) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
O5 C33 N7 123.8(2) . . ?
O5 C33 C34 123.9(2) . . ?
N7 C33 C34 112.3(2) . . ?
N8 C34 C35 110.8(2) . . ?
N8 C34 C33 120.8(2) . . ?
C35 C34 C33 128.4(2) . . ?
C36 C35 C34 106.1(2) . . ?
C36 C35 Cl5 125.8(2) . . ?
C34 C35 Cl5 127.8(2) . . ?
C35 C36 C37 106.8(2) . . ?
C35 C36 Cl6 124.3(2) . . ?
C37 C36 Cl6 128.9(2) . . ?
N8 C37 C36 109.5(2) . . ?
N8 C37 C38 119.1(2) . . ?
C36 C37 C38 131.4(2) . . ?
O6 C38 N9 122.7(3) . . ?
O6 C38 C37 124.2(3) . . ?
N9 C38 C37 113.1(2) . . ?
N9 C39 C40 112.2(3) . . ?
N9 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
N9 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
N10 C40 C39 111.5(3) . . ?
N10 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
N10 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
O7 C41 N10 122.5(3) . . ?
O7 C41 C42 124.6(3) . . ?
N10 C41 C42 112.9(2) . . ?
N11 C42 C43 109.9(2) . . ?
N11 C42 C41 118.6(2) . . ?
C43 C42 C41 131.5(2) . . ?
C44 C43 C42 106.8(2) . . ?
C44 C43 Cl7 124.1(2) . . ?
C42 C43 Cl7 129.0(2) . . ?
C45 C44 C43 105.7(2) . . ?
C45 C44 Cl8 128.3(2) . . ?
C43 C44 Cl8 125.7(2) . . ?
N11 C45 C44 110.9(2) . . ?
N11 C45 C46 120.7(2) . . ?
C44 C45 C46 128.3(2) . . ?
O8 C46 N12 123.9(2) . . ?
O8 C46 C45 123.8(2) . . ?
N12 C46 C45 112.3(2) . . ?
C48 C47 C52 120.0(2) . . ?
C48 C47 N12 123.7(2) . . ?
C52 C47 N12 116.2(3) . . ?
C47 C48 C49 119.4(3) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 119.8(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.5(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 119.7(3) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 120.2 . . ?
C33 N7 C27 128.6(3) . . ?
C33 N7 H7N 113(2) . . ?
C27 N7 H7N 118(2) . . ?
C34 N8 C37 106.7(2) . . ?
C38 N9 C39 126.0(3) . . ?
C38 N9 H9N 112(3) . . ?
C39 N9 H9N 122(3) . . ?
C41 N10 C40 125.3(3) . . ?
C41 N10 H10N 112(3) . . ?
C40 N10 H10N 121(3) . . ?
C45 N11 C42 106.6(2) . . ?
C46 N12 C47 128.6(3) . . ?
C46 N12 H12N 110(2) . . ?
C47 N12 H12N 120(2) . . ?
C70 C69 N14 115.1(2) . . ?
C70 C69 H69A 108.5 . . ?
N14 C69 H69A 108.5 . . ?
C70 C69 H69B 108.5 . . ?
N14 C69 H69B 108.5 . . ?
H69A C69 H69B 107.5 . . ?
C69 C70 C71 111.0(2) . . ?
C69 C70 H70A 109.4 . . ?
C71 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C71 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C72 C71 C70 112.7(2) . . ?
C72 C71 H71A 109.0 . . ?
C70 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
C70 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N14 115.6(2) . . ?
C74 C73 H73A 108.4 . . ?
N14 C73 H73A 108.4 . . ?
C74 C73 H73B 108.4 . . ?
N14 C73 H73B 108.4 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 C75 111.3(3) . . ?
C73 C74 H74A 109.4 . . ?
C75 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
C75 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C76' C75 C74 114.4(8) . . ?
C76' C75 C76 16(3) . . ?
C74 C75 C76 108.6(17) . . ?
C76' C75 H75A 118.6 . . ?
C74 C75 H75A 110.0 . . ?
C76 C75 H75A 110.0 . . ?
C76' C75 H75B 94.1 . . ?
C74 C75 H75B 110.0 . . ?
C76 C75 H75B 110.0 . . ?
H75A C75 H75B 108.3 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
C75 C76' H76D 109.5 . . ?
C75 C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C75 C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
C78 C77 N14 114.4(2) . . ?
C78 C77 H77A 108.7 . . ?
N14 C77 H77A 108.7 . . ?
C78 C77 H77B 108.7 . . ?
N14 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 C79 112.0(2) . . ?
C77 C78 H78A 109.2 . . ?
C79 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
C79 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C80 C79 C78 111.3(3) . . ?
C80 C79 H79A 109.4 . . ?
C78 C79 H79A 109.4 . . ?
C80 C79 H79B 109.4 . . ?
C78 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N14 115.5(2) . . ?
C82 C81 H81A 108.4 . . ?
N14 C81 H81A 108.4 . . ?
C82 C81 H81B 108.4 . . ?
N14 C81 H81B 108.4 . . ?
H81A C81 H81B 107.5 . . ?
C83 C82 C81 110.3(2) . . ?
C83 C82 H82A 109.6 . . ?
C81 C82 H82A 109.6 . . ?
C83 C82 H82B 109.6 . . ?
C81 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
C84 C83 C82 114.5(3) . . ?
C84 C83 H83A 108.6 . . ?
C82 C83 H83A 108.6 . . ?
C84 C83 H83B 108.6 . . ?
C82 C83 H83B 108.6 . . ?
H83A C83 H83B 107.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C73 N14 C81 111.2(2) . . ?
C73 N14 C77 107.2(2) . . ?
C81 N14 C77 110.3(2) . . ?
C73 N14 C69 110.7(2) . . ?
C81 N14 C69 107.3(2) . . ?
C77 N14 C69 110.2(2) . . ?
C54 C53 N13 115.8(2) . . ?
C54 C53 H53A 108.3 . . ?
N13 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
N13 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 C55 111.1(3) . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C56 C55 C54 112.8(3) . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N13 C57 C58 115.3(2) . . ?
N13 C57 H57A 108.4 . . ?
C58 C57 H57A 108.4 . . ?
N13 C57 H57B 108.4 . . ?
C58 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C59 C58 C57 109.2(2) . . ?
C59 C58 H58A 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
C58 C59 C60 112.7(3) . . ?
C58 C59 H59A 109.0 . . ?
C60 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
C60 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N13 115.2(2) . . ?
C62 C61 H61A 108.5 . . ?
N13 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
N13 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 C63 110.9(3) . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 112.7(3) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N13 114.2(2) . . ?
C66 C65 H65A 108.7 . . ?
N13 C65 H65A 108.7 . . ?
C66 C65 H65B 108.7 . . ?
N13 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C67 C66 C65 109.6(2) . . ?
C67 C66 H66A 109.8 . . ?
C65 C66 H66A 109.8 . . ?
C67 C66 H66B 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 C66 112.0(3) . . ?
C68 C67 H67A 109.2 . . ?
C66 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
C66 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C53 N13 C57 111.0(2) . . ?
C53 N13 C61 107.0(2) . . ?
C57 N13 C61 111.2(3) . . ?
C53 N13 C65 110.6(2) . . ?
C57 N13 C65 106.9(2) . . ?
C61 N13 C65 110.2(2) . . ?
N16 C101 C102 116.4(2) . . ?
N16 C101 H10A 108.2 . . ?
C102 C101 H10A 108.2 . . ?
N16 C101 H10B 108.2 . . ?
C102 C101 H10B 108.2 . . ?
H10A C101 H10B 107.4 . . ?
C103 C102 C101 111.6(3) . . ?
C103 C102 H10C 109.3 . . ?
C101 C102 H10C 109.3 . . ?
C103 C102 H10D 109.3 . . ?
C101 C102 H10D 109.3 . . ?
H10C C102 H10D 108.0 . . ?
C104 C103 C102 114.1(3) . . ?
C104 C103 H10E 108.7 . . ?
C102 C103 H10E 108.7 . . ?
C104 C103 H10F 108.7 . . ?
C102 C103 H10F 108.7 . . ?
H10E C103 H10F 107.6 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N16 C105 C106 115.0(2) . . ?
N16 C105 H10J 108.5 . . ?
C106 C105 H10J 108.5 . . ?
N16 C105 H10K 108.5 . . ?
C106 C105 H10K 108.5 . . ?
H10J C105 H10K 107.5 . . ?
C107 C106 C105 109.6(2) . . ?
C107 C106 H10L 109.8 . . ?
C105 C106 H10L 109.8 . . ?
C107 C106 H10M 109.8 . . ?
C105 C106 H10M 109.8 . . ?
H10L C106 H10M 108.2 . . ?
C108 C107 C106 113.0(2) . . ?
C108 C107 H10N 109.0 . . ?
C106 C107 H10N 109.0 . . ?
C108 C107 H10O 109.0 . . ?
C106 C107 H10O 109.0 . . ?
H10N C107 H10O 107.8 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C110 C109 N16 114.9(2) . . ?
C110 C109 H10S 108.5 . . ?
N16 C109 H10S 108.5 . . ?
C110 C109 H10T 108.5 . . ?
N16 C109 H10T 108.5 . . ?
H10S C109 H10T 107.5 . . ?
C111 C110 C109 111.5(3) . . ?
C111 C110 H11A 109.3 . . ?
C109 C110 H11A 109.3 . . ?
C111 C110 H11B 109.3 . . ?
C109 C110 H11B 109.3 . . ?
H11A C110 H11B 108.0 . . ?
C112 C111 C110 114.5(3) . . ?
C112 C111 H11C 108.6 . . ?
C110 C111 H11C 108.6 . . ?
C112 C111 H11D 108.6 . . ?
C110 C111 H11D 108.6 . . ?
H11C C111 H11D 107.6 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C114 C113 N16 114.7(3) . . ?
C114 C113 H11H 108.6 . . ?
N16 C113 H11H 108.6 . . ?
C114 C113 H11I 108.6 . . ?
N16 C113 H11I 108.6 . . ?
H11H C113 H11I 107.6 . . ?
C113 C114 C115 110.3(4) . . ?
C113 C114 H11J 109.6 . . ?
C115 C114 H11J 109.6 . . ?
C113 C114 H11K 109.6 . . ?
C115 C114 H11K 109.6 . . ?
H11J C114 H11K 108.1 . . ?
C116 C115 C114 124.6(6) . . ?
C116 C115 H11L 106.2 . . ?
C114 C115 H11L 106.2 . . ?
C116 C115 H11M 106.2 . . ?
C114 C115 H11M 106.2 . . ?
H11L C115 H11M 106.4 . . ?
C115 C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
H11L C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
C101 N16 C105 111.6(2) . . ?
C101 N16 C113 106.5(2) . . ?
C105 N16 C113 110.7(2) . . ?
C101 N16 C109 110.8(2) . . ?
C105 N16 C109 106.9(2) . . ?
C113 N16 C109 110.3(2) . . ?
N15 C85 C86 117.1(2) . . ?
N15 C85 H85A 108.0 . . ?
C86 C85 H85A 108.0 . . ?
N15 C85 H85B 108.0 . . ?
C86 C85 H85B 108.0 . . ?
H85A C85 H85B 107.3 . . ?
C87 C86 C85 116.0(3) . . ?
C87 C86 H86A 108.3 . . ?
C85 C86 H86A 108.3 . . ?
C87 C86 H86B 108.3 . . ?
C85 C86 H86B 108.3 . . ?
H86A C86 H86B 107.4 . . ?
C86 C87 C88 111.3(3) . . ?
C86 C87 H87A 109.4 . . ?
C88 C87 H87A 109.4 . . ?
C86 C87 H87B 109.4 . . ?
C88 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N15 C89 C90 116.0(2) . . ?
N15 C89 H89A 108.3 . . ?
C90 C89 H89A 108.3 . . ?
N15 C89 H89B 108.3 . . ?
C90 C89 H89B 108.3 . . ?
H89A C89 H89B 107.4 . . ?
C91 C90 C89 110.5(2) . . ?
C91 C90 H90A 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 108.1 . . ?
C90 C91 C92 113.3(3) . . ?
C90 C91 H91A 108.9 . . ?
C92 C91 H91A 108.9 . . ?
C90 C91 H91B 108.9 . . ?
C92 C91 H91B 108.9 . . ?
H91A C91 H91B 107.7 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 N15 115.7(2) . . ?
C94 C93 H93A 108.3 . . ?
N15 C93 H93A 108.3 . . ?
C94 C93 H93B 108.3 . . ?
N15 C93 H93B 108.3 . . ?
H93A C93 H93B 107.4 . . ?
C95 C94 C93 109.9(2) . . ?
C95 C94 H94A 109.7 . . ?
C93 C94 H94A 109.7 . . ?
C95 C94 H94B 109.7 . . ?
C93 C94 H94B 109.7 . . ?
H94A C94 H94B 108.2 . . ?
C96 C95 C94 113.5(3) . . ?
C96 C95 H95A 108.9 . . ?
C94 C95 H95A 108.9 . . ?
C96 C95 H95B 108.9 . . ?
C94 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 N15 114.7(2) . . ?
C98 C97 H97A 108.6 . . ?
N15 C97 H97A 108.6 . . ?
C98 C97 H97B 108.6 . . ?
N15 C97 H97B 108.6 . . ?
H97A C97 H97B 107.6 . . ?
C97 C98 C99 109.7(3) . . ?
C97 C98 H98A 109.7 . . ?
C99 C98 H98A 109.7 . . ?
C97 C98 H98B 109.7 . . ?
C99 C98 H98B 109.7 . . ?
H98A C98 H98B 108.2 . . ?
C100 C99 C98 111.8(3) . . ?
C100 C99 H99A 109.2 . . ?
C98 C99 H99A 109.2 . . ?
C100 C99 H99B 109.2 . . ?
C98 C99 H99B 109.2 . . ?
H99A C99 H99B 107.9 . . ?
C99 C100 H10U 109.5 . . ?
C99 C100 H10V 109.5 . . ?
H10U C100 H10V 109.5 . . ?
C99 C100 H10W 109.5 . . ?
H10U C100 H10W 109.5 . . ?
H10V C100 H10W 109.5 . . ?
C97 N15 C85 112.3(2) . . ?
C97 N15 C89 105.8(2) . . ?
C85 N15 C89 111.4(2) . . ?
C97 N15 C93 110.9(2) . . ?
C85 N15 C93 105.5(2) . . ?
C89 N15 C93 111.1(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.902
_diffrn_reflns_theta_full              27.45
_diffrn_measured_fraction_theta_full   0.902
_refine_diff_density_max    0.793
_refine_diff_density_min   -0.548
_refine_diff_density_rms    0.081
