data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. C. Matthews
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C36 H35 Cr N15 O5.50'
_chemical_formula_weight          817.79
 
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'
 'Cr'  'Cr'   0.3209   0.6236
 '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
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.138(2)
_cell_length_b                    11.861(2)
_cell_length_c                    17.072(3)
_cell_angle_alpha                 105.284(1)
_cell_angle_beta                  93.568(1)
_cell_angle_gamma                 110.9903(8)
_cell_volume                      1820.6(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     8206
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Rod
_exptl_crystal_colour             Yellow
_exptl_crystal_size_max           0.28
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.492
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              848
_exptl_absorpt_coefficient_mu     0.383
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9003
_exptl_absorpt_correction_T_max   0.9848
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
_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 Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             38174
_diffrn_reflns_av_R_equivalents   0.0850
_diffrn_reflns_av_sigmaI/netI     0.0692
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          3.03
_diffrn_reflns_theta_max          27.48
_reflns_number_total              8330
_reflns_number_gt                 6194
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_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)+(0.0526P)²+1.6579P] 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_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8330
_refine_ls_number_parameters      559
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.0902
_refine_ls_R_factor_gt            0.0595
_refine_ls_wR_factor_ref          0.1443
_refine_ls_wR_factor_gt           0.1322
_refine_ls_goodness_of_fit_ref    1.078
_refine_ls_restrained_S_all       1.077
_refine_ls_shift/su_max           0.000
_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
Cr1 Cr 0.77548(4) 0.37649(4) 0.24838(3) 0.02267(13) Uani 1 1 d . . .
C1 C 0.6861(3) 0.5549(2) 0.20147(16) 0.0241(6) Uani 1 1 d . . .
C2 C 0.6986(3) 0.5468(3) 0.07819(16) 0.0259(6) Uani 1 1 d . . .
C3 C 0.6667(3) 0.5780(3) 0.28746(17) 0.0275(6) Uani 1 1 d . . .
C4 C 0.6134(3) 0.6642(3) 0.32885(18) 0.0329(6) Uani 1 1 d . . .
H4 H 0.5891 0.7172 0.3026 0.039 Uiso 1 1 calc R . .
C5 C 0.5960(3) 0.6717(3) 0.40984(19) 0.0379(7) Uani 1 1 d . . .
H5 H 0.5602 0.7309 0.4399 0.045 Uiso 1 1 calc R . .
C6 C 0.6307(3) 0.5937(3) 0.44651(19) 0.0382(7) Uani 1 1 d . . .
H6 H 0.6177 0.5970 0.5016 0.046 Uiso 1 1 calc R . .
C7 C 0.6853(3) 0.5094(3) 0.40147(18) 0.0321(6) Uani 1 1 d . . .
H7 H 0.7103 0.4559 0.4269 0.039 Uiso 1 1 calc R . .
C8 C 0.6881(3) 0.5736(3) -0.00043(17) 0.0266(6) Uani 1 1 d . . .
C9 C 0.6444(3) 0.6691(3) -0.00750(18) 0.0297(6) Uani 1 1 d . . .
H9 H 0.6233 0.7199 0.0392 0.036 Uiso 1 1 calc R . .
C10 C 0.6316(3) 0.6899(3) -0.08294(18) 0.0318(6) Uani 1 1 d . . .
H10 H 0.6015 0.7550 -0.0887 0.038 Uiso 1 1 calc R . .
C11 C 0.6630(3) 0.6151(3) -0.14990(18) 0.0325(7) Uani 1 1 d . . .
H11 H 0.6553 0.6273 -0.2025 0.039 Uiso 1 1 calc R . .
C12 C 0.7060(3) 0.5221(3) -0.13784(18) 0.0347(7) Uani 1 1 d . . .
H12 H 0.7270 0.4702 -0.1839 0.042 Uiso 1 1 calc R . .
N1 N 0.7289(2) 0.4605(2) 0.16882(13) 0.0247(5) Uani 1 1 d . . .
N2 N 0.7379(2) 0.4539(2) 0.08867(14) 0.0271(5) Uani 1 1 d . . .
N3 N 0.6653(2) 0.6126(2) 0.14723(14) 0.0265(5) Uani 1 1 d . . .
N4 N 0.7037(2) 0.5013(2) 0.32378(13) 0.0254(5) Uani 1 1 d . . .
N5 N 0.7200(3) 0.5001(2) -0.06510(15) 0.0325(5) Uani 1 1 d . . .
C21 C 0.9834(3) 0.3940(3) 0.37767(16) 0.0264(6) Uani 1 1 d . . .
C22 C 0.8999(3) 0.2512(3) 0.43192(17) 0.0283(6) Uani 1 1 d . . .
C23 C 1.0635(3) 0.5025(3) 0.35033(16) 0.0256(6) Uani 1 1 d . . .
C24 C 1.1993(3) 0.5903(3) 0.38701(18) 0.0315(6) Uani 1 1 d . . .
H24 H 1.2502 0.5816 0.4322 0.038 Uiso 1 1 calc R . .
C25 C 1.2610(3) 0.6920(3) 0.35698(19) 0.0339(7) Uani 1 1 d . . .
H25 H 1.3539 0.7547 0.3820 0.041 Uiso 1 1 calc R . .
C26 C 1.1849(3) 0.7003(3) 0.28995(18) 0.0316(6) Uani 1 1 d . . .
H26 H 1.2253 0.7685 0.2680 0.038 Uiso 1 1 calc R . .
C27 C 1.0496(3) 0.6083(3) 0.25540(17) 0.0275(6) Uani 1 1 d . . .
H27 H 0.9985 0.6140 0.2090 0.033 Uiso 1 1 calc R . .
C28 C 0.8846(3) 0.1711(3) 0.48665(17) 0.0317(6) Uani 1 1 d . . .
C29 C 1.0004(4) 0.1847(3) 0.54062(19) 0.0401(7) Uani 1 1 d . . .
H29 H 1.0932 0.2455 0.5429 0.048 Uiso 1 1 calc R . .
C30 C 0.9792(4) 0.1083(3) 0.5914(2) 0.0487(9) Uani 1 1 d . . .
H30 H 1.0573 0.1154 0.6288 0.058 Uiso 1 1 calc R . .
C31 C 0.8439(4) 0.0225(3) 0.5869(2) 0.0485(9) Uani 1 1 d . . .
H31 H 0.8267 -0.0307 0.6212 0.058 Uiso 1 1 calc R . .
C32 C 0.7322(4) 0.0140(3) 0.5316(2) 0.0478(9) Uani 1 1 d . . .
H32 H 0.6385 -0.0455 0.5294 0.057 Uiso 1 1 calc R . .
N21 N 0.8473(2) 0.3245(2) 0.33894(13) 0.0250(5) Uani 1 1 d . . .
N22 N 0.7920(2) 0.2306(2) 0.37429(14) 0.0268(5) Uani 1 1 d . . .
N23 N 1.0231(3) 0.3522(2) 0.43660(14) 0.0307(5) Uani 1 1 d . . .
N24 N 0.9874(2) 0.5110(2) 0.28497(13) 0.0239(5) Uani 1 1 d . . .
N25 N 0.7503(3) 0.0859(2) 0.48098(16) 0.0418(7) Uani 1 1 d . . .
C41 C 0.5698(3) 0.1287(3) 0.16130(16) 0.0246(6) Uani 1 1 d . . .
C42 C 0.3702(3) 0.0990(3) 0.19691(16) 0.0258(6) Uani 1 1 d . . .
C43 C 0.6972(3) 0.1297(2) 0.12454(16) 0.0244(6) Uani 1 1 d . . .
C44 C 0.7047(3) 0.0307(3) 0.06294(17) 0.0294(6) Uani 1 1 d . . .
H44 H 0.6253 -0.0486 0.0427 0.035 Uiso 1 1 calc R . .
C45 C 0.8319(3) 0.0501(3) 0.03128(18) 0.0332(7) Uani 1 1 d . . .
H45 H 0.8402 -0.0160 -0.0112 0.040 Uiso 1 1 calc R . .
C46 C 0.9452(3) 0.1658(3) 0.06212(18) 0.0347(7) Uani 1 1 d . . .
H46 H 1.0318 0.1809 0.0403 0.042 Uiso 1 1 calc R . .
C47 C 0.9319(3) 0.2595(3) 0.12490(18) 0.0307(6) Uani 1 1 d . . .
H47 H 1.0112 0.3386 0.1465 0.037 Uiso 1 1 calc R . .
C48 C 0.2156(3) 0.0431(3) 0.20070(17) 0.0300(6) Uani 1 1 d . . .
C49 C 0.1549(3) 0.1203(3) 0.24169(18) 0.0291(6) Uani 1 1 d . . .
H49 H 0.2107 0.2078 0.2683 0.035 Uiso 1 1 calc R . .
C50 C 0.0124(3) 0.0700(4) 0.2440(2) 0.0447(8) Uani 1 1 d . . .
H50 H -0.0308 0.1231 0.2736 0.054 Uiso 1 1 calc R . .
C51 C -0.0709(3) -0.0560(4) 0.2045(2) 0.0451(9) Uani 1 1 d . . .
H51 H -0.1709 -0.0895 0.2054 0.054 Uiso 1 1 calc R . .
C52 C -0.0051(3) -0.1323(3) 0.1635(2) 0.0438(8) Uani 1 1 d . . .
H52 H -0.0605 -0.2198 0.1367 0.053 Uiso 1 1 calc R . .
N41 N 0.5841(2) 0.2339(2) 0.22037(14) 0.0250(5) Uani 1 1 d . . .
N42 N 0.4544(2) 0.2157(2) 0.24449(14) 0.0272(5) Uani 1 1 d . . .
N43 N 0.4366(2) 0.0397(2) 0.14312(14) 0.0273(5) Uani 1 1 d . . .
N44 N 0.8116(2) 0.2430(2) 0.15650(13) 0.0244(5) Uani 1 1 d . . .
N45 N 0.1393(3) -0.0839(3) 0.16087(17) 0.0466(7) Uani 1 1 d . . .
O1W O 0.4047(2) -0.2057(2) 0.03426(15) 0.0444(6) Uani 1 1 d D . .
H1WA H 0.375(3) -0.150(2) 0.058(2) 0.067 Uiso 1 1 d D . .
H1WB H 0.331(2) -0.2724(18) 0.012(2) 0.067 Uiso 1 1 d D . .
O2W O 0.5184(3) 0.2348(3) 0.42900(14) 0.0490(6) Uani 1 1 d D . .
H2WA H 0.582(3) 0.208(4) 0.414(2) 0.074 Uiso 1 1 d D . .
H2WB H 0.471(4) 0.233(4) 0.3860(12) 0.074 Uiso 1 1 d D . .
O3W O 0.5514(3) -0.1923(3) 0.18356(16) 0.0573(7) Uani 1 1 d D . .
H3WA H 0.524(4) -0.164(4) 0.2275(12) 0.086 Uiso 1 1 d D . .
H3WB H 0.487(3) -0.205(4) 0.1445(14) 0.086 Uiso 1 1 d D . .
O4W O 0.5143(3) -0.0735(3) 0.34209(18) 0.0678(8) Uani 1 1 d D . .
H4WA H 0.537(5) -0.073(4) 0.2953(11) 0.102 Uiso 1 1 d D . .
H4WB H 0.582(3) -0.013(3) 0.3768(18) 0.102 Uiso 1 1 d D . .
O5W O 0.9199(4) 0.3741(4) -0.0691(2) 0.0899(11) Uani 1 1 d D . .
H5WA H 0.900(6) 0.438(3) -0.051(4) 0.135 Uiso 1 1 d D . .
H5WB H 0.847(4) 0.311(3) -0.069(4) 0.135 Uiso 1 1 d D . .
O6W O 0.6965(9) 0.6513(8) 0.6349(5) 0.099(2) Uani 0.50 1 d PD . .
H6WA H 0.662(15) 0.616(9) 0.670(5) 0.148 Uiso 0.50 1 d PD . .
H6WB H 0.705(15) 0.727(4) 0.653(7) 0.148 Uiso 0.50 1 d PD . .
 
 
_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
Cr1 N41 1.990(2) . ?
Cr1 N21 1.996(2) . ?
Cr1 N1 2.008(2) . ?
Cr1 N4 2.065(2) . ?
Cr1 N44 2.068(2) . ?
Cr1 N24 2.098(2) . ?
C1 N3 1.335(3) . ?
C1 N1 1.343(3) . ?
C1 C3 1.460(4) . ?
C2 N2 1.346(3) . ?
C2 N3 1.366(3) . ?
C2 C8 1.465(4) . ?
C3 N4 1.365(3) . ?
C3 C4 1.378(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 N4 1.334(4) . ?
C7 H7 0.9500 . ?
C8 N5 1.350(4) . ?
C8 C9 1.386(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 N5 1.344(4) . ?
C12 H12 0.9500 . ?
N1 N2 1.361(3) . ?
C21 N23 1.332(3) . ?
C21 N21 1.344(3) . ?
C21 C23 1.465(4) . ?
C22 N22 1.331(4) . ?
C22 N23 1.367(4) . ?
C22 C28 1.477(4) . ?
C23 N24 1.364(3) . ?
C23 C24 1.377(4) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 N24 1.345(3) . ?
C27 H27 0.9500 . ?
C28 N25 1.352(4) . ?
C28 C29 1.380(4) . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.366(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 N25 1.344(4) . ?
C32 H32 0.9500 . ?
N21 N22 1.367(3) . ?
C41 N43 1.337(3) . ?
C41 N41 1.336(4) . ?
C41 C43 1.469(4) . ?
C42 N42 1.334(4) . ?
C42 N43 1.366(4) . ?
C42 C48 1.480(4) . ?
C43 N44 1.366(3) . ?
C43 C44 1.384(4) . ?
C44 C45 1.395(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(4) . ?
C46 H46 0.9500 . ?
C47 N44 1.336(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.351(4) . ?
C48 N45 1.375(4) . ?
C49 C50 1.359(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(5) . ?
C51 H51 0.9500 . ?
C52 N45 1.376(4) . ?
C52 H52 0.9500 . ?
N41 N42 1.362(3) . ?
O1W H1WA 0.842(5) . ?
O1W H1WB 0.843(5) . ?
O2W H2WA 0.840(5) . ?
O2W H2WB 0.841(5) . ?
O3W H3WA 0.844(5) . ?
O3W H3WB 0.845(5) . ?
O4W H4WA 0.846(5) . ?
O4W H4WB 0.843(5) . ?
O5W H5WA 0.844(5) . ?
O5W H5WB 0.844(5) . ?
O6W H6WA 0.841(5) . ?
O6W H6WB 0.841(5) . ?
 
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
N41 Cr1 N21 94.01(9) . . ?
N41 Cr1 N1 95.31(9) . . ?
N21 Cr1 N1 169.60(9) . . ?
N41 Cr1 N4 93.12(9) . . ?
N21 Cr1 N4 95.31(9) . . ?
N1 Cr1 N4 79.58(9) . . ?
N41 Cr1 N44 79.35(9) . . ?
N21 Cr1 N44 93.66(9) . . ?
N1 Cr1 N44 92.60(9) . . ?
N4 Cr1 N44 168.68(9) . . ?
N41 Cr1 N24 172.08(9) . . ?
N21 Cr1 N24 78.70(9) . . ?
N1 Cr1 N24 92.22(9) . . ?
N4 Cr1 N24 90.65(9) . . ?
N44 Cr1 N24 97.87(9) . . ?
N3 C1 N1 112.5(2) . . ?
N3 C1 C3 130.0(2) . . ?
N1 C1 C3 117.4(2) . . ?
N2 C2 N3 114.0(2) . . ?
N2 C2 C8 123.6(2) . . ?
N3 C2 C8 122.4(2) . . ?
N4 C3 C4 122.1(3) . . ?
N4 C3 C1 112.7(2) . . ?
C4 C3 C1 125.1(3) . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
N4 C7 C6 122.2(3) . . ?
N4 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
N5 C8 C9 122.1(3) . . ?
N5 C8 C2 117.2(2) . . ?
C9 C8 C2 120.7(3) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
N5 C12 C11 124.2(3) . . ?
N5 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C1 N1 N2 108.0(2) . . ?
C1 N1 Cr1 115.08(17) . . ?
N2 N1 Cr1 136.78(18) . . ?
C2 N2 N1 103.8(2) . . ?
C1 N3 C2 101.7(2) . . ?
C7 N4 C3 118.6(2) . . ?
C7 N4 Cr1 126.34(19) . . ?
C3 N4 Cr1 115.02(18) . . ?
C12 N5 C8 117.1(3) . . ?
N23 C21 N21 113.1(2) . . ?
N23 C21 C23 130.3(2) . . ?
N21 C21 C23 116.5(2) . . ?
N22 C22 N23 114.7(2) . . ?
N22 C22 C28 121.8(3) . . ?
N23 C22 C28 123.5(3) . . ?
N24 C23 C24 122.2(2) . . ?
N24 C23 C21 112.9(2) . . ?
C24 C23 C21 124.9(2) . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N24 C27 C26 122.5(3) . . ?
N24 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
N25 C28 C29 122.9(3) . . ?
N25 C28 C22 115.6(3) . . ?
C29 C28 C22 121.5(3) . . ?
C28 C29 C30 119.0(3) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
N25 C32 C31 123.0(3) . . ?
N25 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C21 N21 N22 107.2(2) . . ?
C21 N21 Cr1 117.01(17) . . ?
N22 N21 Cr1 135.83(18) . . ?
C22 N22 N21 103.9(2) . . ?
C21 N23 C22 101.1(2) . . ?
C27 N24 C23 118.0(2) . . ?
C27 N24 Cr1 126.98(18) . . ?
C23 N24 Cr1 114.74(17) . . ?
C32 N25 C28 117.0(3) . . ?
N43 C41 N41 113.0(2) . . ?
N43 C41 C43 130.3(3) . . ?
N41 C41 C43 116.7(2) . . ?
N42 C42 N43 114.8(2) . . ?
N42 C42 C48 121.4(3) . . ?
N43 C42 C48 123.7(3) . . ?
N44 C43 C44 121.9(2) . . ?
N44 C43 C41 112.5(2) . . ?
C44 C43 C41 125.6(2) . . ?
C43 C44 C45 118.3(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 119.4(3) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 119.3(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
N44 C47 C46 122.4(3) . . ?
N44 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C49 C48 N45 122.8(3) . . ?
C49 C48 C42 118.3(3) . . ?
N45 C48 C42 118.9(3) . . ?
C48 C49 C50 118.5(3) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C49 C50 C51 121.7(3) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C52 118.2(3) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
N45 C52 C51 121.2(3) . . ?
N45 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C41 N41 N42 107.7(2) . . ?
C41 N41 Cr1 116.49(17) . . ?
N42 N41 Cr1 135.70(18) . . ?
C42 N42 N41 103.6(2) . . ?
C41 N43 C42 100.9(2) . . ?
C47 N44 C43 118.6(2) . . ?
C47 N44 Cr1 126.35(19) . . ?
C43 N44 Cr1 114.99(17) . . ?
C48 N45 C52 117.5(3) . . ?
H1WA O1W H1WB 106.5(9) . . ?
H2WA O2W H2WB 106.8(9) . . ?
H3WA O3W H3WB 106.2(9) . . ?
H4WA O4W H4WB 105.8(9) . . ?
H5WA O5W H5WB 106.0(9) . . ?
H6WA O6W H6WB 106.8(9) . . ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    0.467
_refine_diff_density_min   -0.525
_refine_diff_density_rms    0.089
