#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:46:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179154 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/15/4311586.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311586
loop_
_publ_author_name
'Donald J. Darensbourg'
'Ryan M. Mackiewicz'
'Jody L. Rodgers'
'Cindy C. Fang'
'Damon R. Billodeaux'
'Joseph H. Reibenspies'
_publ_section_title
;
 Cyclohexene Oxide/CO2 Copolymerization Catalyzed by Chromium(III) Salen
 Complexes and N-Methylimidazole: Effects of Varying Salen Ligand
 Substituents and Relative Cocatalyst Loading
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6024
_journal_page_last               6034
_journal_paper_doi               10.1021/ic049182e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C52 H77 Cl Cr N2 O6'
_chemical_formula_weight         913.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.164(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.253(16)
_cell_length_b                   26.26(3)
_cell_length_c                   11.705(12)
_cell_measurement_reflns_used    218
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      46.522
_cell_measurement_theta_min      4.313
_cell_volume                     4945(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'η-ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20777
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        'less than 1%'
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0522P)²+17.4488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                4788
_reflns_number_total             7143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049182esi20040629_114309_6.cif
_cod_data_source_block           complex11a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311586
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'
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 0.71124(4) 0.95561(3) 0.58981(6) 0.0157(2) Uani 1 1 d . . .
Cl1 Cl 0.61984(7) 0.95041(5) 0.72282(10) 0.0217(3) Uani 1 1 d . . .
O1 O 0.80163(19) 0.93046(12) 0.6965(3) 0.0184(7) Uani 1 1 d . . .
O2 O 0.73977(19) 1.02609(12) 0.6190(3) 0.0202(8) Uani 1 1 d . . .
N1 N 0.6783(2) 0.88479(14) 0.5370(3) 0.0152(9) Uani 1 1 d . . .
N2 N 0.6184(2) 0.97541(14) 0.4664(3) 0.0144(9) Uani 1 1 d . . .
C1 C 0.8191(3) 0.88356(17) 0.7302(4) 0.0166(10) Uani 1 1 d . . .
C2 C 0.7799(3) 0.84020(17) 0.6738(4) 0.0166(10) Uani 1 1 d . . .
C3 C 0.8057(3) 0.79070(18) 0.7074(4) 0.0183(11) Uani 1 1 d . . .
H3 H 0.7791 0.7625 0.6667 0.022 Uiso 1 1 calc R . .
C4 C 0.8684(3) 0.78165(18) 0.7978(4) 0.0196(11) Uani 1 1 d . . .
C5 C 0.9033(3) 0.82506(18) 0.8565(4) 0.0212(11) Uani 1 1 d . . .
H5 H 0.9451 0.8197 0.9208 0.025 Uiso 1 1 calc R . .
C6 C 0.8817(3) 0.87447(18) 0.8281(4) 0.0173(10) Uani 1 1 d . . .
C7 C 0.7118(3) 0.84340(17) 0.5817(4) 0.0166(10) Uani 1 1 d . . .
H7 H 0.6891 0.8122 0.5506 0.020 Uiso 1 1 calc R . .
C8 C 0.7063(3) 1.06791(17) 0.5732(4) 0.0156(10) Uani 1 1 d . . .
C9 C 0.6355(3) 1.06722(17) 0.4862(4) 0.0157(10) Uani 1 1 d . . .
C10 C 0.6013(3) 1.11329(18) 0.4385(4) 0.0185(11) Uani 1 1 d . . .
H10 H 0.5532 1.1119 0.3820 0.022 Uiso 1 1 calc R . .
C11 C 0.6347(3) 1.15993(18) 0.4707(4) 0.0186(11) Uani 1 1 d . . .
C12 C 0.7049(3) 1.15964(19) 0.5586(4) 0.0225(11) Uani 1 1 d . . .
H12 H 0.7292 1.1915 0.5823 0.027 Uiso 1 1 calc R . .
C13 C 0.7399(3) 1.11655(18) 0.6116(4) 0.0188(11) Uani 1 1 d . . .
C14 C 0.5957(3) 1.02148(17) 0.4400(4) 0.0156(10) Uani 1 1 d . . .
H14 H 0.5477 1.0255 0.3841 0.019 Uiso 1 1 calc R . .
C15 C 0.6081(3) 0.88418(18) 0.4477(4) 0.0172(11) Uani 1 1 d . . .
C16 C 0.5763(3) 0.93138(18) 0.4122(4) 0.0166(10) Uani 1 1 d . . .
C17 C 0.5065(3) 0.93477(18) 0.3275(4) 0.0187(11) Uani 1 1 d . . .
H17 H 0.4847 0.9671 0.3024 0.022 Uiso 1 1 calc R . .
C18 C 0.4697(3) 0.89058(18) 0.2807(4) 0.0199(11) Uani 1 1 d . . .
H18 H 0.4219 0.8926 0.2239 0.024 Uiso 1 1 calc R . .
C19 C 0.5018(3) 0.84330(19) 0.3157(4) 0.0232(11) Uani 1 1 d . . .
H19 H 0.4759 0.8133 0.2827 0.028 Uiso 1 1 calc R . .
C20 C 0.5712(3) 0.83964(18) 0.3983(4) 0.0194(11) Uani 1 1 d . . .
H20 H 0.5937 0.8072 0.4214 0.023 Uiso 1 1 calc R . .
C21 C 0.8940(3) 0.72680(18) 0.8331(4) 0.0236(11) Uani 1 1 d . . .
C22 C 0.8207(3) 0.6995(2) 0.8769(5) 0.0348(14) Uani 1 1 d . . .
H22A H 0.8375 0.6649 0.9016 0.052 Uiso 1 1 calc R . .
H22B H 0.7736 0.6979 0.8146 0.052 Uiso 1 1 calc R . .
H22C H 0.8043 0.7184 0.9423 0.052 Uiso 1 1 calc R . .
C23 C 0.9166(3) 0.6976(2) 0.7284(4) 0.0291(12) Uani 1 1 d . . .
H23A H 0.9631 0.7147 0.6993 0.044 Uiso 1 1 calc R . .
H23B H 0.8684 0.6968 0.6677 0.044 Uiso 1 1 calc R . .
H23C H 0.9328 0.6627 0.7514 0.044 Uiso 1 1 calc R . .
C24 C 0.9684(4) 0.7250(2) 0.9275(5) 0.0358(14) Uani 1 1 d . . .
H24A H 0.9850 0.6895 0.9430 0.054 Uiso 1 1 calc R . .
H24B H 0.9536 0.7406 0.9979 0.054 Uiso 1 1 calc R . .
H24C H 1.0147 0.7439 0.9024 0.054 Uiso 1 1 calc R . .
C25 C 0.9211(3) 0.92009(18) 0.8980(4) 0.0225(11) Uani 1 1 d . . .
C26 C 0.9845(3) 0.9027(2) 0.9998(5) 0.0321(13) Uani 1 1 d . . .
H26A H 0.9566 0.8818 1.0521 0.048 Uiso 1 1 calc R . .
H26B H 1.0095 0.9325 1.0413 0.048 Uiso 1 1 calc R . .
H26C H 1.0280 0.8825 0.9710 0.048 Uiso 1 1 calc R . .
C27 C 0.9674(3) 0.9546(2) 0.8217(4) 0.0294(12) Uani 1 1 d . . .
H27A H 1.0051 0.9338 0.7826 0.044 Uiso 1 1 calc R . .
H27B H 0.9995 0.9802 0.8700 0.044 Uiso 1 1 calc R . .
H27C H 0.9271 0.9716 0.7640 0.044 Uiso 1 1 calc R . .
C28 C 0.8545(3) 0.9512(2) 0.9475(4) 0.0308(13) Uani 1 1 d . . .
H28A H 0.8108 0.9611 0.8848 0.046 Uiso 1 1 calc R . .
H28B H 0.8798 0.9819 0.9852 0.046 Uiso 1 1 calc R . .
H28C H 0.8302 0.9306 1.0040 0.046 Uiso 1 1 calc R . .
C29 C 0.8127(3) 1.11972(18) 0.7096(4) 0.0223(11) Uani 1 1 d . . .
C30 C 0.7867(3) 1.0952(2) 0.8184(4) 0.0266(12) Uani 1 1 d . . .
H30A H 0.7408 1.1147 0.8428 0.040 Uiso 1 1 calc R . .
H30B H 0.8340 1.0953 0.8804 0.040 Uiso 1 1 calc R . .
H30C H 0.7686 1.0601 0.8012 0.040 Uiso 1 1 calc R . .
C31 C 0.8884(3) 1.09190(19) 0.6764(5) 0.0258(12) Uani 1 1 d . . .
H31A H 0.8756 1.0556 0.6661 0.039 Uiso 1 1 calc R . .
H31B H 0.9356 1.0962 0.7378 0.039 Uiso 1 1 calc R . .
H31C H 0.9025 1.1061 0.6042 0.039 Uiso 1 1 calc R . .
C32 C 0.8384(3) 1.17496(19) 0.7390(5) 0.0298(13) Uani 1 1 d . . .
H32A H 0.8593 1.1906 0.6728 0.045 Uiso 1 1 calc R . .
H32B H 0.8821 1.1754 0.8059 0.045 Uiso 1 1 calc R . .
H32C H 0.7901 1.1941 0.7571 0.045 Uiso 1 1 calc R . .
C33 C 0.6049(3) 1.21041(18) 0.4132(4) 0.0238(11) Uani 1 1 d . . .
C34 C 0.5893(3) 1.25083(19) 0.5027(5) 0.0284(12) Uani 1 1 d . . .
H34A H 0.5441 1.2395 0.5438 0.043 Uiso 1 1 calc R . .
H34B H 0.5740 1.2831 0.4634 0.043 Uiso 1 1 calc R . .
H34C H 0.6400 1.2556 0.5579 0.043 Uiso 1 1 calc R . .
C35 C 0.6713(3) 1.2304(2) 0.3445(5) 0.0349(14) Uani 1 1 d . . .
H35A H 0.7243 1.2336 0.3956 0.052 Uiso 1 1 calc R . .
H35B H 0.6545 1.2639 0.3122 0.052 Uiso 1 1 calc R . .
H35C H 0.6777 1.2067 0.2817 0.052 Uiso 1 1 calc R . .
C36 C 0.5237(3) 1.20272(19) 0.3303(5) 0.0282(12) Uani 1 1 d . . .
H36A H 0.5337 1.1798 0.2676 0.042 Uiso 1 1 calc R . .
H36B H 0.5038 1.2357 0.2980 0.042 Uiso 1 1 calc R . .
H36C H 0.4816 1.1877 0.3723 0.042 Uiso 1 1 calc R . .
O1A O 0.79191(18) 0.95518(13) 0.4632(3) 0.0211(7) Uani 1 1 d . . .
C1A C 0.7699(4) 0.9583(4) 0.3430(5) 0.067(2) Uani 1 1 d . . .
H1A1 H 0.7376 0.9897 0.3221 0.080 Uiso 1 1 calc R . .
H1A2 H 0.7355 0.9286 0.3142 0.080 Uiso 1 1 calc R . .
C2A C 0.8495(3) 0.9589(2) 0.2908(5) 0.0369(14) Uani 1 1 d . . .
H2A1 H 0.8593 0.9255 0.2559 0.044 Uiso 1 1 calc R . .
H2A2 H 0.8478 0.9856 0.2308 0.044 Uiso 1 1 calc R . .
C3A C 0.9156(4) 0.9702(4) 0.3904(5) 0.074(3) Uani 1 1 d . . .
H3A H 0.9712 0.9804 0.3860 0.089 Uiso 1 1 calc R . .
C4A C 0.8799(4) 0.9630(4) 0.4913(6) 0.072(3) Uani 1 1 d . . .
H4A1 H 0.8907 0.9932 0.5418 0.086 Uiso 1 1 calc R . .
H4A2 H 0.9056 0.9330 0.5337 0.086 Uiso 1 1 calc R . .
O1S O 0.6530(3) 0.72251(13) 0.5133(3) 0.0384(10) Uani 1 1 d . . .
O2S O 0.6300(4) 0.0243(2) 0.1719(4) 0.091(2) Uani 1 1 d . . .
O3S O 0.2014(7) 0.8615(6) 0.8299(10) 0.195(5) Uani 1 1 d . . .
C1S C 0.6674(4) 0.6868(2) 0.4250(5) 0.0431(15) Uani 1 1 d . . .
H1S1 H 0.7258 0.6890 0.4101 0.052 Uiso 1 1 calc R . .
H1S2 H 0.6304 0.6943 0.3523 0.052 Uiso 1 1 calc R . .
C2S C 0.6498(5) 0.6351(2) 0.4673(5) 0.0551(18) Uani 1 1 d . . .
H2S1 H 0.6897 0.6099 0.4445 0.066 Uiso 1 1 calc R . .
H2S2 H 0.5926 0.6242 0.4365 0.066 Uiso 1 1 calc R . .
C3S C 0.6598(4) 0.6410(2) 0.5967(5) 0.0371(14) Uani 1 1 d . . .
H3S1 H 0.6261 0.6158 0.6326 0.045 Uiso 1 1 calc R . .
H3S2 H 0.7188 0.6381 0.6318 0.045 Uiso 1 1 calc R . .
C4S C 0.6274(3) 0.6944(2) 0.6063(5) 0.0315(13) Uani 1 1 d . . .
H4S1 H 0.5660 0.6942 0.6004 0.038 Uiso 1 1 calc R . .
H4S2 H 0.6508 0.7098 0.6812 0.038 Uiso 1 1 calc R . .
C5S C 0.6500(7) 0.0026(3) 0.0699(7) 0.097(3) Uani 1 1 d . . .
H5S1 H 0.7099 -0.0060 0.0797 0.117 Uiso 1 1 calc R . .
H5S2 H 0.6179 -0.0292 0.0528 0.117 Uiso 1 1 calc R . .
C6S C 0.6322(8) 0.0354(3) -0.0178(7) 0.121(5) Uani 1 1 d . . .
H6S1 H 0.5973 0.0182 -0.0827 0.145 Uiso 1 1 calc R . .
H6S2 H 0.6843 0.0464 -0.0450 0.145 Uiso 1 1 calc R . .
C7S C 0.5882(4) 0.0798(3) 0.0180(5) 0.0509(17) Uani 1 1 d . . .
H7S1 H 0.5316 0.0825 -0.0259 0.061 Uiso 1 1 calc R . .
H7S2 H 0.6191 0.1117 0.0082 0.061 Uiso 1 1 calc R . .
C8S C 0.5852(4) 0.0688(3) 0.1429(5) 0.0518(18) Uani 1 1 d . . .
H8S1 H 0.6098 0.0974 0.1911 0.062 Uiso 1 1 calc R . .
H8S2 H 0.5268 0.0644 0.1564 0.062 Uiso 1 1 calc R . .
C9S C 0.1337(11) 0.8217(4) 0.8265(10) 0.147(6) Uani 1 1 d . . .
H9S1 H 0.1574 0.7883 0.8526 0.176 Uiso 1 1 calc R . .
H9S2 H 0.0922 0.8318 0.8765 0.176 Uiso 1 1 calc R . .
C10S C 0.1007(7) 0.8198(4) 0.7216(12) 0.117(4) Uani 1 1 d . . .
H10A H 0.0399 0.8157 0.7178 0.141 Uiso 1 1 calc R . .
H10B H 0.1223 0.7896 0.6846 0.141 Uiso 1 1 calc R . .
C11S C 0.1189(7) 0.8680(7) 0.6546(8) 0.149(7) Uani 1 1 d . . .
H11A H 0.1306 0.8594 0.5761 0.179 Uiso 1 1 calc R . .
H11B H 0.0716 0.8921 0.6482 0.179 Uiso 1 1 calc R . .
C12S C 0.1893(8) 0.8887(5) 0.7215(14) 0.133(5) Uani 1 1 d . . .
H12A H 0.1807 0.9254 0.7351 0.159 Uiso 1 1 calc R . .
H12B H 0.2386 0.8848 0.6814 0.159 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cr1 O2 94.18(14) . . ?
O1 Cr1 N2 173.60(14) . . ?
O2 Cr1 N2 90.93(14) . . ?
O1 Cr1 N1 91.57(15) . . ?
O2 Cr1 N1 172.34(14) . . ?
N2 Cr1 N1 83.00(15) . . ?
O1 Cr1 O1A 87.73(15) . . ?
O2 Cr1 O1A 88.38(14) . . ?
N2 Cr1 O1A 88.57(15) . . ?
N1 Cr1 O1A 86.79(14) . . ?
O1 Cr1 Cl1 92.73(13) . . ?
O2 Cr1 Cl1 95.69(11) . . ?
N2 Cr1 Cl1 90.59(13) . . ?
N1 Cr1 Cl1 89.08(11) . . ?
O1A Cr1 Cl1 175.85(10) . . ?
C1 O1 Cr1 129.5(3) . . ?
C8 O2 Cr1 131.2(3) . . ?
C7 N1 C15 122.1(4) . . ?
C7 N1 Cr1 125.2(3) . . ?
C15 N1 Cr1 112.6(3) . . ?
C14 N2 C16 123.0(4) . . ?
C14 N2 Cr1 125.2(3) . . ?
C16 N2 Cr1 111.8(3) . . ?
O1 C1 C2 123.3(4) . . ?
O1 C1 C6 119.6(4) . . ?
C2 C1 C6 117.1(4) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 C7 115.6(4) . . ?
C1 C2 C7 123.3(4) . . ?
C4 C3 C2 122.1(4) . . ?
C3 C4 C5 115.9(4) . . ?
C3 C4 C21 120.6(4) . . ?
C5 C4 C21 123.4(4) . . ?
C6 C5 C4 125.1(5) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C25 122.3(4) . . ?
C1 C6 C25 119.2(4) . . ?
N1 C7 C2 126.1(4) . . ?
O2 C8 C9 122.0(4) . . ?
O2 C8 C13 120.1(4) . . ?
C9 C8 C13 117.9(4) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 C14 116.0(4) . . ?
C8 C9 C14 123.8(4) . . ?
C11 C10 C9 122.6(4) . . ?
C10 C11 C12 116.1(4) . . ?
C10 C11 C33 124.3(4) . . ?
C12 C11 C33 119.5(4) . . ?
C13 C12 C11 124.7(5) . . ?
C12 C13 C8 118.5(4) . . ?
C12 C13 C29 121.4(4) . . ?
C8 C13 C29 120.2(4) . . ?
N2 C14 C9 126.7(4) . . ?
C16 C15 C20 120.2(4) . . ?
C16 C15 N1 115.7(4) . . ?
C20 C15 N1 124.0(4) . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 N2 116.8(4) . . ?
C17 C16 N2 123.1(4) . . ?
C18 C17 C16 119.3(4) . . ?
C17 C18 C19 120.8(4) . . ?
C20 C19 C18 120.3(5) . . ?
C19 C20 C15 119.4(5) . . ?
C24 C21 C23 108.0(4) . . ?
C24 C21 C22 108.6(4) . . ?
C23 C21 C22 108.5(4) . . ?
C24 C21 C4 112.4(4) . . ?
C23 C21 C4 109.8(4) . . ?
C22 C21 C4 109.4(4) . . ?
C26 C25 C28 107.4(4) . . ?
C26 C25 C6 111.4(4) . . ?
C28 C25 C6 110.7(4) . . ?
C26 C25 C27 107.2(4) . . ?
C28 C25 C27 109.6(4) . . ?
C6 C25 C27 110.5(4) . . ?
C31 C29 C13 110.4(4) . . ?
C31 C29 C32 107.8(4) . . ?
C13 C29 C32 112.1(4) . . ?
C31 C29 C30 109.7(4) . . ?
C13 C29 C30 108.9(4) . . ?
C32 C29 C30 107.9(4) . . ?
C35 C33 C11 109.0(4) . . ?
C35 C33 C34 108.5(4) . . ?
C11 C33 C34 111.7(4) . . ?
C35 C33 C36 108.7(4) . . ?
C11 C33 C36 110.7(4) . . ?
C34 C33 C36 108.1(4) . . ?
C1A O1A C4A 108.9(4) . . ?
C1A O1A Cr1 127.4(3) . . ?
C4A O1A Cr1 122.4(3) . . ?
O1A C1A C2A 107.2(4) . . ?
C3A C2A C1A 104.4(5) . . ?
C4A C3A C2A 106.9(5) . . ?
C3A C4A O1A 110.2(5) . . ?
C4S O1S C1S 107.8(4) . . ?
C8S O2S C5S 108.0(5) . . ?
C12S O3S C9S 108.1(10) . . ?
O1S C1S C2S 107.3(5) . . ?
C1S C2S C3S 104.0(5) . . ?
C4S C3S C2S 100.5(5) . . ?
O1S C4S C3S 106.3(4) . . ?
C6S C5S O2S 109.9(7) . . ?
C5S C6S C7S 110.8(7) . . ?
C6S C7S C8S 102.1(6) . . ?
O2S C8S C7S 108.2(5) . . ?
C10S C9S O3S 105.0(11) . . ?
C9S C10S C11S 112.0(11) . . ?
C12S C11S C10S 103.6(10) . . ?
C11S C12S O3S 107.3(12) . . ?
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 O1 1.906(3) . ?
Cr1 O2 1.926(4) . ?
Cr1 N2 2.004(4) . ?
Cr1 N1 2.008(4) . ?
Cr1 O1A 2.113(4) . ?
Cr1 Cl1 2.303(2) . ?
O1 C1 1.312(6) . ?
O2 C8 1.306(5) . ?
N1 C7 1.292(6) . ?
N1 C15 1.434(6) . ?
N2 C14 1.289(6) . ?
N2 C16 1.444(6) . ?
C1 C2 1.421(7) . ?
C1 C6 1.440(6) . ?
C2 C3 1.405(7) . ?
C2 C7 1.434(6) . ?
C3 C4 1.381(7) . ?
C4 C5 1.408(7) . ?
C4 C21 1.540(7) . ?
C5 C6 1.373(7) . ?
C6 C25 1.538(7) . ?
C8 C9 1.425(6) . ?
C8 C13 1.436(7) . ?
C9 C10 1.413(7) . ?
C9 C14 1.433(7) . ?
C10 C11 1.371(7) . ?
C11 C12 1.423(7) . ?
C11 C33 1.534(7) . ?
C12 C13 1.374(7) . ?
C13 C29 1.530(7) . ?
C15 C16 1.384(7) . ?
C15 C20 1.401(7) . ?
C16 C17 1.399(6) . ?
C17 C18 1.382(7) . ?
C18 C19 1.386(7) . ?
C19 C20 1.381(7) . ?
C21 C24 1.518(7) . ?
C21 C23 1.534(7) . ?
C21 C22 1.539(7) . ?
C25 C26 1.530(7) . ?
C25 C28 1.534(7) . ?
C25 C27 1.542(7) . ?
C29 C31 1.527(7) . ?
C29 C32 1.535(7) . ?
C29 C30 1.538(7) . ?
C33 C35 1.528(7) . ?
C33 C34 1.537(7) . ?
C33 C36 1.537(7) . ?
O1A C1A 1.404(6) . ?
O1A C4A 1.437(7) . ?
C1A C2A 1.506(8) . ?
C2A C3A 1.499(8) . ?
C3A C4A 1.400(9) . ?
O1S C4S 1.424(6) . ?
O1S C1S 1.440(7) . ?
O2S C8S 1.392(8) . ?
O2S C5S 1.402(9) . ?
O3S C12S 1.445(15) . ?
O3S C9S 1.514(16) . ?
C1S C2S 1.486(9) . ?
C2S C3S 1.508(8) . ?
C3S C4S 1.508(7) . ?
C5S C6S 1.339(11) . ?
C6S C7S 1.462(10) . ?
C7S C8S 1.498(9) . ?
C9S C10S 1.269(15) . ?
C10S C11S 1.541(17) . ?
C11S C12S 1.400(16) . ?
