 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C44 H50 N O10 Re'
_chemical_formula_weight          939.05
 
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'
 'Re'  'Re'  -1.0185   7.2310
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
_symmetry_space_group_name_hall   '-P 2ybc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    7.7320(4)
_cell_length_b                    9.8233(4)
_cell_length_c                    56.321(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  92.4020(10)
_cell_angle_gamma                 90.00
_cell_volume                      4274.0(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unknown
_exptl_crystal_colour             unknown
_exptl_crystal_size_max           0.05
_exptl_crystal_size_mid           0.02
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.459
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1904
_exptl_absorpt_coefficient_mu     2.900
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.8686
_exptl_absorpt_correction_T_max   0.9443
_exptl_absorpt_process_details    'SORTAV (R.H. Blessing, 1995, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             29502
_diffrn_reflns_av_R_equivalents   0.0908
_diffrn_reflns_av_sigmaI/netI     0.0935
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -61
_diffrn_reflns_limit_l_max        66
_diffrn_reflns_theta_min          2.95
_diffrn_reflns_theta_max          25.03
_reflns_number_total              7099
_reflns_number_gt                 4131
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_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 > 2σ(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)+(0.0149P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        0
_refine_ls_number_reflns          7099
_refine_ls_number_parameters      507
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0980
_refine_ls_R_factor_gt            0.0386
_refine_ls_wR_factor_ref          0.0691
_refine_ls_wR_factor_gt           0.0575
_refine_ls_goodness_of_fit_ref    0.931
_refine_ls_restrained_S_all       0.931
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
Re1 Re 0.02241(3) 0.524274(19) 0.059728(4) 0.06399(10) Uani 1 1 d . . .
O4 O 0.4017(4) 0.8538(4) -0.03895(7) 0.0861(11) Uani 1 1 d . . .
O2 O 0.8019(4) 0.9771(3) -0.13509(7) 0.0835(11) Uani 1 1 d . . .
C17 C 0.4034(7) 0.9780(7) -0.04930(10) 0.0722(16) Uani 1 1 d . . .
C42 C 0.1352(7) 0.4465(5) 0.03111(12) 0.0871(18) Uani 1 1 d . . .
O5 O -0.3276(4) 0.6609(3) 0.14652(7) 0.0635(9) Uani 1 1 d . . .
C15 C 0.5826(7) 0.8604(6) -0.08109(11) 0.0885(18) Uani 1 1 d . . .
H15 H 0.5679 0.7779 -0.0733 0.106 Uiso 1 1 calc R . .
N1 N 0.0743(5) 0.7342(4) 0.04861(7) 0.0593(11) Uani 1 1 d . . .
C43 C 0.2424(8) 0.5210(5) 0.07689(11) 0.0761(17) Uani 1 1 d . . .
O3 O 0.3260(5) 1.0733(4) -0.04106(6) 0.0859(12) Uani 1 1 d . . .
C14 C 0.5112(6) 0.9780(6) -0.07160(10) 0.0668(14) Uani 1 1 d . . .
C18 C 0.3150(8) 0.8341(5) -0.01689(11) 0.0709(15) Uani 1 1 d . . .
C5 C 1.0347(6) 1.0181(5) -0.26299(9) 0.0737(15) Uani 1 1 d . . .
H5A H 1.1544 1.0365 -0.2582 0.088 Uiso 1 1 calc R . .
H5B H 1.0214 0.9200 -0.2635 0.088 Uiso 1 1 calc R . .
C25 C -0.0653(6) 0.7883(5) 0.08515(9) 0.0550(13) Uani 1 1 d . . .
C11 C 0.6997(6) 0.9843(7) -0.11401(10) 0.0695(15) Uani 1 1 d . . .
C41 C -0.2105(8) 0.5296(6) 0.04616(10) 0.0806(17) Uani 1 1 d . . .
C10 C 0.7461(8) 1.0313(5) -0.15569(10) 0.0681(15) Uani 1 1 d . . .
C30 C -0.0884(6) 0.6473(5) 0.08876(8) 0.0535(13) Uani 1 1 d . . .
C7 C 0.9536(6) 1.0159(4) -0.21901(9) 0.0667(14) Uani 1 1 d . . .
H7A H 1.0712 1.0394 -0.2139 0.080 Uiso 1 1 calc R . .
H7B H 0.9481 0.9175 -0.2202 0.080 Uiso 1 1 calc R . .
C29 C -0.1766(6) 0.6111(5) 0.10991(9) 0.0564(13) Uani 1 1 d . . .
H29 H -0.1970 0.5195 0.1128 0.068 Uiso 1 1 calc R . .
O1 O 0.6119(5) 1.0873(4) -0.15662(6) 0.0957(13) Uani 1 1 d . . .
C13 C 0.5360(7) 1.0980(6) -0.08371(10) 0.0764(16) Uani 1 1 d . . .
H13 H 0.4887 1.1780 -0.0780 0.092 Uiso 1 1 calc R . .
O7 O -0.3464(6) 0.5311(5) 0.03941(8) 0.1195(16) Uani 1 1 d . . .
C9 C 0.8711(6) 0.9984(4) -0.17566(9) 0.0663(14) Uani 1 1 d . . .
H9A H 0.9866 1.0266 -0.1704 0.080 Uiso 1 1 calc R . .
H9B H 0.8735 0.9004 -0.1778 0.080 Uiso 1 1 calc R . .
O8 O -0.0728(5) 0.2416(4) 0.07914(7) 0.1109(15) Uani 1 1 d . . .
C28 C -0.2332(6) 0.7067(5) 0.12630(9) 0.0562(13) Uani 1 1 d . . .
C26 C -0.1256(6) 0.8841(5) 0.10160(10) 0.0671(15) Uani 1 1 d . . .
H26 H -0.1098 0.9764 0.0987 0.081 Uiso 1 1 calc R . .
C44 C -0.0363(7) 0.3490(6) 0.07204(10) 0.0787(17) Uani 1 1 d . . .
C35 C -0.4561(6) 0.7220(4) 0.25525(8) 0.0672(14) Uani 1 1 d . . .
H35A H -0.4640 0.8204 0.2543 0.081 Uiso 1 1 calc R . .
H35B H -0.3372 0.6996 0.2598 0.081 Uiso 1 1 calc R . .
C16 C 0.6775(7) 0.8626(6) -0.10232(11) 0.0890(18) Uani 1 1 d . . .
H16 H 0.7238 0.7827 -0.1082 0.107 Uiso 1 1 calc R . .
C24 C 0.0210(6) 0.8265(5) 0.06309(9) 0.0623(14) Uani 1 1 d . . .
H24 H 0.0371 0.9180 0.0596 0.075 Uiso 1 1 calc R . .
O9 O 0.3643(6) 0.5173(4) 0.08722(8) 0.1136(16) Uani 1 1 d . . .
O6 O -0.1602(5) 0.7769(4) 0.17102(6) 0.1035(14) Uani 1 1 d . . .
C38 C -0.6474(6) 0.6927(5) 0.32010(9) 0.0764(16) Uani 1 1 d . . .
H38A H -0.7672 0.7112 0.3154 0.092 Uiso 1 1 calc R . .
H38B H -0.6362 0.5952 0.3225 0.092 Uiso 1 1 calc R . .
C34 C -0.4944(6) 0.6659(5) 0.23105(8) 0.0660(14) Uani 1 1 d . . .
H34A H -0.6134 0.6879 0.2264 0.079 Uiso 1 1 calc R . .
H34B H -0.4855 0.5675 0.2319 0.079 Uiso 1 1 calc R . .
C21 C 0.1552(7) 0.7722(5) 0.02615(10) 0.0607(14) Uani 1 1 d . . .
O10 O 0.2007(6) 0.4006(4) 0.01423(8) 0.1262(17) Uani 1 1 d . . .
C33 C -0.3752(6) 0.7176(5) 0.21118(8) 0.0694(15) Uani 1 1 d . . .
H33A H -0.3840 0.8160 0.2104 0.083 Uiso 1 1 calc R . .
H33B H -0.2564 0.6955 0.2158 0.083 Uiso 1 1 calc R . .
C12 C 0.6324(7) 1.1033(6) -0.10488(10) 0.0767(16) Uani 1 1 d . . .
H12 H 0.6496 1.1860 -0.1125 0.092 Uiso 1 1 calc R . .
C23 C 0.4101(8) 0.7861(6) 0.00075(11) 0.100(2) Uani 1 1 d . . .
H23 H 0.5282 0.7726 -0.0007 0.120 Uiso 1 1 calc R . .
C27 C -0.2092(6) 0.8439(5) 0.12227(9) 0.0653(14) Uani 1 1 d . . .
H27 H -0.2473 0.9084 0.1329 0.078 Uiso 1 1 calc R . .
C36 C -0.5739(6) 0.6729(5) 0.27552(8) 0.0694(15) Uani 1 1 d . . .
H36A H -0.6934 0.6936 0.2710 0.083 Uiso 1 1 calc R . .
H36B H -0.5639 0.5748 0.2769 0.083 Uiso 1 1 calc R . .
C6 C 0.9199(6) 1.0728(5) -0.24300(9) 0.0730(15) Uani 1 1 d . . .
H6A H 0.9345 1.1708 -0.2421 0.088 Uiso 1 1 calc R . .
H6B H 0.7998 1.0554 -0.2477 0.088 Uiso 1 1 calc R . .
C8 C 0.8310(6) 1.0610(5) -0.19888(9) 0.0705(15) Uani 1 1 d . . .
H8A H 0.8379 1.1592 -0.1972 0.085 Uiso 1 1 calc R . .
H8B H 0.7127 1.0385 -0.2038 0.085 Uiso 1 1 calc R . .
C22 C 0.3284(8) 0.7541(6) 0.02260(10) 0.098(2) Uani 1 1 d . . .
H22 H 0.3972 0.7190 0.0351 0.117 Uiso 1 1 calc R . .
C31 C -0.2849(8) 0.7092(5) 0.16803(10) 0.0649(15) Uani 1 1 d . . .
C32 C -0.4124(6) 0.6627(4) 0.18712(8) 0.0613(14) Uani 1 1 d . . .
H32A H -0.5286 0.6898 0.1820 0.074 Uiso 1 1 calc R . .
H32B H -0.4104 0.5641 0.1880 0.074 Uiso 1 1 calc R . .
C3 C 1.1133(7) 1.0060(5) -0.30727(11) 0.0795(16) Uani 1 1 d . . .
H3A H 1.2346 1.0210 -0.3030 0.095 Uiso 1 1 calc R . .
H3B H 1.0942 0.9085 -0.3071 0.095 Uiso 1 1 calc R . .
C37 C -0.5318(6) 0.7350(5) 0.29920(9) 0.0720(15) Uani 1 1 d . . .
H37A H -0.5384 0.8332 0.2975 0.086 Uiso 1 1 calc R . .
H37B H -0.4127 0.7126 0.3037 0.086 Uiso 1 1 calc R . .
C4 C 1.0063(7) 1.0692(5) -0.28745(9) 0.0755(15) Uani 1 1 d . . .
H4A H 1.0284 1.1664 -0.2872 0.091 Uiso 1 1 calc R . .
H4B H 0.8848 1.0569 -0.2919 0.091 Uiso 1 1 calc R . .
C20 C 0.0616(7) 0.8201(5) 0.00823(11) 0.0805(17) Uani 1 1 d . . .
H20 H -0.0564 0.8346 0.0096 0.097 Uiso 1 1 calc R . .
C1 C 1.1872(8) 0.9834(6) -0.35138(10) 0.115(2) Uani 1 1 d . . .
H1A H 1.3089 0.9955 -0.3479 0.173 Uiso 1 1 calc R . .
H1B H 1.1562 1.0244 -0.3664 0.173 Uiso 1 1 calc R . .
H1C H 1.1608 0.8880 -0.3520 0.173 Uiso 1 1 calc R . .
C19 C 0.1420(8) 0.8501(5) -0.01353(10) 0.0903(18) Uani 1 1 d . . .
H19 H 0.0726 0.8826 -0.0262 0.108 Uiso 1 1 calc R . .
C2 C 1.0826(7) 1.0525(5) -0.33147(11) 0.0951(18) Uani 1 1 d . . .
H2A H 1.1064 1.1494 -0.3318 0.114 Uiso 1 1 calc R . .
H2B H 0.9604 1.0408 -0.3356 0.114 Uiso 1 1 calc R . .
C39 C -0.6067(7) 0.7620(5) 0.34323(10) 0.0944(19) Uani 1 1 d . . .
H39A H -0.6152 0.8595 0.3407 0.113 Uiso 1 1 calc R . .
H39B H -0.4872 0.7421 0.3480 0.113 Uiso 1 1 calc R . .
C40 C -0.7229(8) 0.7236(5) 0.36447(10) 0.113(2) Uani 1 1 d . . .
H40A H -0.8422 0.7405 0.3600 0.170 Uiso 1 1 calc R . .
H40B H -0.6899 0.7779 0.3781 0.170 Uiso 1 1 calc R . .
H40C H -0.7077 0.6290 0.3683 0.170 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Re1 C44 1.918(6) . ?
Re1 C43 1.921(6) . ?
Re1 C41 1.927(6) . ?
Re1 C42 2.015(7) . ?
Re1 N1 2.196(4) . ?
Re1 C30 2.233(4) . ?
O4 C17 1.352(5) . ?
O4 C18 1.450(6) . ?
O2 C10 1.332(6) . ?
O2 C11 1.455(6) . ?
C17 O3 1.214(6) . ?
C17 C14 1.537(7) . ?
C42 O10 1.185(6) . ?
O5 C31 1.330(5) . ?
O5 C28 1.449(5) . ?
C15 C14 1.396(6) . ?
C15 C16 1.429(6) . ?
C15 H15 0.9300 . ?
N1 C24 1.298(5) . ?
N1 C21 1.482(5) . ?
C43 O9 1.087(6) . ?
C14 C13 1.379(6) . ?
C18 C23 1.299(6) . ?
C18 C19 1.368(6) . ?
C5 C4 1.474(6) . ?
C5 C6 1.558(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C25 C30 1.413(5) . ?
C25 C26 1.413(6) . ?
C25 C24 1.483(6) . ?
C11 C16 1.379(6) . ?
C11 C12 1.387(6) . ?
C41 O7 1.103(6) . ?
C10 O1 1.173(5) . ?
C10 C9 1.548(6) . ?
C30 C29 1.441(5) . ?
C7 C6 1.475(6) . ?
C7 C8 1.571(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C29 C28 1.399(5) . ?
C29 H29 0.9300 . ?
C13 C12 1.433(6) . ?
C13 H13 0.9300 . ?
C9 C8 1.467(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O8 C44 1.167(5) . ?
C28 C27 1.381(6) . ?
C26 C27 1.412(5) . ?
C26 H26 0.9300 . ?
C35 C34 1.488(5) . ?
C35 C36 1.566(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C16 H16 0.9300 . ?
C24 H24 0.9300 . ?
O6 C31 1.178(5) . ?
C38 C39 1.492(6) . ?
C38 C37 1.564(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C34 C33 1.564(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C21 C20 1.305(6) . ?
C21 C22 1.374(6) . ?
C33 C32 1.475(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C12 H12 0.9300 . ?
C23 C22 1.442(6) . ?
C23 H23 0.9300 . ?
C27 H27 0.9300 . ?
C36 C37 1.490(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C22 H22 0.9300 . ?
C31 C32 1.557(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C3 C2 1.448(6) . ?
C3 C4 1.546(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 C19 1.428(6) . ?
C20 H20 0.9300 . ?
C1 C2 1.565(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 H19 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C39 C40 1.572(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
 
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
C44 Re1 C43 91.2(2) . . ?
C44 Re1 C41 86.4(2) . . ?
C43 Re1 C41 173.1(2) . . ?
C44 Re1 C42 93.8(2) . . ?
C43 Re1 C42 89.6(2) . . ?
C41 Re1 C42 97.0(2) . . ?
C44 Re1 N1 174.04(19) . . ?
C43 Re1 N1 89.46(18) . . ?
C41 Re1 N1 92.29(19) . . ?
C42 Re1 N1 92.15(19) . . ?
C44 Re1 C30 96.7(2) . . ?
C43 Re1 C30 90.0(2) . . ?
C41 Re1 C30 84.0(2) . . ?
C42 Re1 C30 169.5(2) . . ?
N1 Re1 C30 77.34(17) . . ?
C17 O4 C18 120.2(4) . . ?
C10 O2 C11 121.6(4) . . ?
O3 C17 O4 121.2(6) . . ?
O3 C17 C14 127.3(6) . . ?
O4 C17 C14 111.6(5) . . ?
O10 C42 Re1 179.7(6) . . ?
C31 O5 C28 119.4(4) . . ?
C14 C15 C16 122.2(5) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C24 N1 C21 121.1(4) . . ?
C24 N1 Re1 114.2(3) . . ?
C21 N1 Re1 124.6(3) . . ?
O9 C43 Re1 177.6(6) . . ?
C13 C14 C15 116.9(5) . . ?
C13 C14 C17 119.7(6) . . ?
C15 C14 C17 123.4(6) . . ?
C23 C18 C19 117.5(6) . . ?
C23 C18 O4 115.9(6) . . ?
C19 C18 O4 126.4(6) . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5A 107.5 . . ?
C6 C5 H5A 107.5 . . ?
C4 C5 H5B 107.5 . . ?
C6 C5 H5B 107.5 . . ?
H5A C5 H5B 107.0 . . ?
C30 C25 C26 120.8(5) . . ?
C30 C25 C24 115.6(4) . . ?
C26 C25 C24 123.6(5) . . ?
C16 C11 C12 119.8(5) . . ?
C16 C11 O2 115.5(6) . . ?
C12 C11 O2 124.6(5) . . ?
O7 C41 Re1 176.7(6) . . ?
O1 C10 O2 118.7(5) . . ?
O1 C10 C9 130.1(5) . . ?
O2 C10 C9 111.1(5) . . ?
C25 C30 C29 115.3(4) . . ?
C25 C30 Re1 111.8(3) . . ?
C29 C30 Re1 132.9(3) . . ?
C6 C7 C8 117.7(4) . . ?
C6 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
C6 C7 H7B 107.9 . . ?
C8 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C28 C29 C30 123.5(4) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C14 C13 C12 122.0(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C8 C9 C10 116.4(4) . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C27 C28 C29 119.9(5) . . ?
C27 C28 O5 120.5(4) . . ?
C29 C28 O5 119.5(5) . . ?
C27 C26 C25 121.9(5) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
O8 C44 Re1 178.8(5) . . ?
C34 C35 C36 117.0(4) . . ?
C34 C35 H35A 108.0 . . ?
C36 C35 H35A 108.0 . . ?
C34 C35 H35B 108.0 . . ?
C36 C35 H35B 108.0 . . ?
H35A C35 H35B 107.3 . . ?
C11 C16 C15 119.4(5) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N1 C24 C25 121.0(5) . . ?
N1 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C39 C38 C37 115.5(5) . . ?
C39 C38 H38A 108.4 . . ?
C37 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
C35 C34 C33 115.7(4) . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C20 C21 C22 116.5(5) . . ?
C20 C21 N1 120.7(5) . . ?
C22 C21 N1 122.7(5) . . ?
C32 C33 C34 116.1(4) . . ?
C32 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C18 C23 C22 118.5(6) . . ?
C18 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C28 C27 C26 118.6(5) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C37 C36 C35 114.5(4) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C7 C6 C5 116.6(4) . . ?
C7 C6 H6A 108.2 . . ?
C5 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C9 C8 C7 114.5(4) . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C21 C22 C23 124.1(5) . . ?
C21 C22 H22 117.9 . . ?
C23 C22 H22 117.9 . . ?
O6 C31 O5 120.1(5) . . ?
O6 C31 C32 127.3(5) . . ?
O5 C31 C32 112.6(5) . . ?
C33 C32 C31 115.0(4) . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3A 107.6 . . ?
C4 C3 H3A 107.6 . . ?
C2 C3 H3B 107.6 . . ?
C4 C3 H3B 107.6 . . ?
H3A C3 H3B 107.1 . . ?
C36 C37 C38 117.0(4) . . ?
C36 C37 H37A 108.0 . . ?
C38 C37 H37A 108.0 . . ?
C36 C37 H37B 108.0 . . ?
C38 C37 H37B 108.0 . . ?
H37A C37 H37B 107.3 . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4A 107.7 . . ?
C3 C4 H4A 107.7 . . ?
C5 C4 H4B 107.7 . . ?
C3 C4 H4B 107.7 . . ?
H4A C4 H4B 107.1 . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C19 C20 123.9(5) . . ?
C18 C19 H19 118.0 . . ?
C20 C19 H19 118.0 . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
C3 C2 H2B 107.8 . . ?
C1 C2 H2B 107.8 . . ?
H2A C2 H2B 107.2 . . ?
C38 C39 C40 116.7(5) . . ?
C38 C39 H39A 108.1 . . ?
C40 C39 H39A 108.1 . . ?
C38 C39 H39B 108.1 . . ?
C40 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.941
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.941
_refine_diff_density_max    0.449
_refine_diff_density_min   -0.722
_refine_diff_density_rms    0.116
