#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/50/4305092.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_4305092
loop_
_publ_author_name
'Kevin A. Kreisel'
'Glenn P. A. Yap'
'Klaus H. Theopold'
_publ_section_title
;
Synthesis, Characterization, and Electronic Structure of Diimine Complexes
of Chromium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5293
_journal_page_last               5303
_journal_paper_doi               10.1021/ic800302w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C63 H97.5 Cl4 Cr2 N4 O2.75'
_chemical_formula_weight         1200.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.121(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3679(15)
_cell_length_b                   40.969(4)
_cell_length_c                   22.124(2)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.45
_cell_volume                     13239(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            123794
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.8230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5132
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_platon_squeeze_details
; 
Data set was treated
with Squeeze filter (Platon) (Spek, A.L. (1990),
Acta Cryst. A46, C-34.)
consistent with initial solutions showing 14 diethyl
ether cocrystallized in the cell.
;
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         23305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0716
_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)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                14736
_reflns_number_total             23305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800302w-file001_1.cif
_cod_data_source_block           klat042s
_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_original_formula_sum        'C63 H97.50 Cl4 Cr2 N4 O2.75'
_cod_database_code               4305092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.93225(5) 0.149334(17) 0.05812(3) 0.01433(17) Uani 1 1 d . . .
Cr2 Cr 0.73650(5) 0.132657(17) 0.05889(3) 0.01433(17) Uani 1 1 d . . .
Cr3 Cr -0.07931(5) 0.134578(17) 0.64555(3) 0.01413(17) Uani 1 1 d . . .
Cr4 Cr 0.11764(5) 0.154573(17) 0.65538(3) 0.01396(17) Uani 1 1 d . . .
Cl1 Cl 0.87803(8) 0.14109(3) 0.14527(5) 0.0175(3) Uani 1 1 d . . .
Cl2 Cl 0.84170(8) 0.10207(3) 0.02011(5) 0.0179(3) Uani 1 1 d . . .
Cl3 Cl 0.79551(8) 0.17983(3) 0.01567(5) 0.0169(3) Uani 1 1 d . . .
Cl5 Cl 0.06450(7) 0.10628(3) 0.68955(5) 0.0174(3) Uani 1 1 d . . .
Cl6 Cl 0.01174(8) 0.18052(3) 0.69851(5) 0.0185(3) Uani 1 1 d . . .
Cl7 Cl -0.00951(7) 0.14575(3) 0.56359(5) 0.0173(3) Uani 1 1 d . . .
Cl8 Cl -0.12434(8) 0.12727(3) 0.73413(5) 0.0225(3) Uani 1 1 d . . .
Cl4 Cl 0.65661(8) 0.16768(3) 0.10171(5) 0.0197(3) Uani 1 1 d . . .
N1 N 1.0497(2) 0.12580(9) 0.09493(16) 0.0145(9) Uani 1 1 d . . .
N2 N 1.0126(2) 0.18705(8) 0.09452(16) 0.0153(9) Uani 1 1 d . . .
N3 N 0.6880(2) 0.09487(8) 0.09266(17) 0.0151(9) Uani 1 1 d . . .
N4 N 0.6293(2) 0.12300(8) -0.01573(16) 0.0142(8) Uani 1 1 d . . .
N5 N -0.1533(2) 0.09693(8) 0.60286(16) 0.0133(8) Uani 1 1 d . . .
N6 N -0.1929(2) 0.15821(8) 0.59953(16) 0.0147(9) Uani 1 1 d . . .
N7 N 0.2257(2) 0.15945(8) 0.73223(16) 0.0132(8) Uani 1 1 d . . .
N8 N 0.2117(2) 0.13372(8) 0.62284(16) 0.0131(8) Uani 1 1 d . . .
O1 O 0.9474(2) 0.15316(7) -0.03109(13) 0.0193(7) Uani 1 1 d . . .
O2 O 0.1368(2) 0.19929(7) 0.61975(14) 0.0184(7) Uani 1 1 d . . .
C1 C 1.0899(3) 0.08235(11) 0.1751(2) 0.0214(11) Uani 1 1 d . . .
C2 C 1.1082(3) 0.04950(12) 0.1904(2) 0.0297(13) Uani 1 1 d . . .
H2A H 1.1212 0.0427 0.2334 0.036 Uiso 1 1 calc R . .
C3 C 1.1079(4) 0.02705(12) 0.1454(3) 0.0345(14) Uani 1 1 d . . .
H3C H 1.1220 0.0049 0.1570 0.041 Uiso 1 1 calc R . .
C4 C 1.0868(3) 0.03649(12) 0.0817(2) 0.0282(13) Uani 1 1 d . . .
H4C H 1.0864 0.0207 0.0501 0.034 Uiso 1 1 calc R . .
C5 C 1.0664(3) 0.06879(11) 0.0643(2) 0.0220(11) Uani 1 1 d . . .
C6 C 1.0690(3) 0.09173(11) 0.1116(2) 0.0193(11) Uani 1 1 d . . .
C7 C 1.0931(3) 0.10600(11) 0.2292(2) 0.0236(12) Uani 1 1 d . . .
H7B H 1.0687 0.1275 0.2096 0.028 Uiso 1 1 calc R . .
C8 C 1.0332(3) 0.09492(12) 0.2689(2) 0.0317(13) Uani 1 1 d . . .
H8B H 1.0299 0.1123 0.2985 0.048 Uiso 1 1 calc R . .
H8C H 1.0597 0.0753 0.2929 0.048 Uiso 1 1 calc R . .
H8D H 0.9715 0.0900 0.2407 0.048 Uiso 1 1 calc R . .
C9 C 1.1915(3) 0.11157(13) 0.2713(2) 0.0369(14) Uani 1 1 d . . .
H9A H 1.2283 0.1194 0.2452 0.055 Uiso 1 1 calc R . .
H9B H 1.2171 0.0910 0.2919 0.055 Uiso 1 1 calc R . .
H9C H 1.1922 0.1279 0.3039 0.055 Uiso 1 1 calc R . .
C10 C 1.0474(3) 0.07870(11) -0.0050(2) 0.0236(12) Uani 1 1 d . . .
H10A H 1.0146 0.1001 -0.0113 0.028 Uiso 1 1 calc R . .
C11 C 0.9877(4) 0.05443(11) -0.0525(2) 0.0321(13) Uani 1 1 d . . .
H11R H 0.9307 0.0507 -0.0424 0.048 Uiso 1 1 calc R . .
H11S H 1.0207 0.0337 -0.0499 0.048 Uiso 1 1 calc R . .
H11T H 0.9734 0.0633 -0.0956 0.048 Uiso 1 1 calc R . .
C12 C 1.1384(4) 0.08373(13) -0.0180(3) 0.0382(15) Uani 1 1 d . . .
H12X H 1.1748 0.1001 0.0115 0.057 Uiso 1 1 calc R . .
H12Y H 1.1267 0.0913 -0.0619 0.057 Uiso 1 1 calc R . .
H12Z H 1.1720 0.0630 -0.0121 0.057 Uiso 1 1 calc R . .
C13 C 1.1209(3) 0.14602(11) 0.1125(2) 0.0190(11) Uani 1 1 d . . .
H13A H 1.1821 0.1382 0.1243 0.023 Uiso 1 1 calc R . .
C14 C 1.1016(3) 0.17912(11) 0.1126(2) 0.0185(11) Uani 1 1 d . . .
H14A H 1.1485 0.1951 0.1247 0.022 Uiso 1 1 calc R . .
C15 C 0.9657(3) 0.24452(11) 0.0655(2) 0.0186(11) Uani 1 1 d . . .
C16 C 0.9487(3) 0.27533(11) 0.0850(2) 0.0237(12) Uani 1 1 d . . .
H16A H 0.9329 0.2925 0.0546 0.028 Uiso 1 1 calc R . .
C17 C 0.9538(3) 0.28196(11) 0.1472(2) 0.0258(12) Uani 1 1 d . . .
H17A H 0.9412 0.3032 0.1594 0.031 Uiso 1 1 calc R . .
C18 C 0.9775(3) 0.25706(11) 0.1916(2) 0.0239(12) Uani 1 1 d . . .
H18A H 0.9804 0.2615 0.2343 0.029 Uiso 1 1 calc R . .
C19 C 0.9973(3) 0.22585(11) 0.1758(2) 0.0175(11) Uani 1 1 d . . .
C20 C 0.9908(3) 0.21963(10) 0.1118(2) 0.0157(10) Uani 1 1 d . . .
C21 C 0.9649(3) 0.23947(11) -0.0022(2) 0.0214(11) Uani 1 1 d . . .
H21A H 0.9608 0.2154 -0.0106 0.026 Uiso 1 1 calc R . .
C22 C 0.8831(4) 0.25536(12) -0.0511(2) 0.0336(14) Uani 1 1 d . . .
H22A H 0.8265 0.2484 -0.0434 0.050 Uiso 1 1 calc R . .
H22B H 0.8817 0.2488 -0.0940 0.050 Uiso 1 1 calc R . .
H22C H 0.8887 0.2792 -0.0473 0.050 Uiso 1 1 calc R . .
C23 C 1.0550(4) 0.25129(13) -0.0100(3) 0.0390(15) Uani 1 1 d . . .
H23A H 1.1061 0.2398 0.0202 0.058 Uiso 1 1 calc R . .
H23B H 1.0614 0.2748 -0.0018 0.058 Uiso 1 1 calc R . .
H23C H 1.0553 0.2469 -0.0535 0.058 Uiso 1 1 calc R . .
C24 C 1.0267(3) 0.20002(11) 0.2279(2) 0.0215(11) Uani 1 1 d . . .
H24A H 1.0275 0.1784 0.2071 0.026 Uiso 1 1 calc R . .
C25 C 0.9605(3) 0.19769(11) 0.2665(2) 0.0265(12) Uani 1 1 d . . .
H25A H 0.8977 0.1965 0.2376 0.040 Uiso 1 1 calc R . .
H25B H 0.9671 0.2170 0.2936 0.040 Uiso 1 1 calc R . .
H25C H 0.9741 0.1781 0.2931 0.040 Uiso 1 1 calc R . .
C26 C 1.1248(3) 0.20736(12) 0.2713(2) 0.0324(13) Uani 1 1 d . . .
H26A H 1.1669 0.2072 0.2460 0.049 Uiso 1 1 calc R . .
H26B H 1.1435 0.1907 0.3047 0.049 Uiso 1 1 calc R . .
H26C H 1.1262 0.2289 0.2909 0.049 Uiso 1 1 calc R . .
C27 C 0.7362(3) 0.08408(11) 0.2081(2) 0.0223(12) Uani 1 1 d . . .
C28 C 0.7889(4) 0.06514(12) 0.2591(2) 0.0334(14) Uani 1 1 d . . .
H28A H 0.7937 0.0717 0.3012 0.040 Uiso 1 1 calc R . .
C29 C 0.8340(4) 0.03739(13) 0.2503(2) 0.0354(14) Uani 1 1 d . . .
H29A H 0.8713 0.0255 0.2858 0.042 Uiso 1 1 calc R . .
C30 C 0.8243(3) 0.02704(12) 0.1891(3) 0.0326(14) Uani 1 1 d . . .
H30A H 0.8529 0.0073 0.1829 0.039 Uiso 1 1 calc R . .
C31 C 0.7732(3) 0.04508(11) 0.1361(2) 0.0225(12) Uani 1 1 d . . .
C32 C 0.7328(3) 0.07413(11) 0.1466(2) 0.0197(11) Uani 1 1 d . . .
C33 C 0.6799(4) 0.11197(12) 0.2209(2) 0.0291(13) Uani 1 1 d . . .
H33A H 0.6486 0.1227 0.1791 0.035 Uiso 1 1 calc R . .
C34 C 0.7387(4) 0.13772(13) 0.2641(2) 0.0418(15) Uani 1 1 d . . .
H34A H 0.7825 0.1466 0.2444 0.063 Uiso 1 1 calc R . .
H34B H 0.7719 0.1278 0.3052 0.063 Uiso 1 1 calc R . .
H34C H 0.6994 0.1553 0.2707 0.063 Uiso 1 1 calc R . .
C35 C 0.6054(4) 0.09931(14) 0.2474(2) 0.0422(15) Uani 1 1 d . . .
H35A H 0.5642 0.0848 0.2162 0.063 Uiso 1 1 calc R . .
H35B H 0.5705 0.1178 0.2560 0.063 Uiso 1 1 calc R . .
H35C H 0.6339 0.0873 0.2869 0.063 Uiso 1 1 calc R . .
C36 C 0.7578(4) 0.03111(12) 0.0705(2) 0.0331(14) Uani 1 1 d . . .
H36A H 0.7379 0.0495 0.0394 0.040 Uiso 1 1 calc R . .
C37 C 0.6791(4) 0.00589(12) 0.0550(3) 0.0419(15) Uani 1 1 d . . .
H37A H 0.6236 0.0163 0.0588 0.063 Uiso 1 1 calc R . .
H37B H 0.6963 -0.0124 0.0848 0.063 Uiso 1 1 calc R . .
H37C H 0.6674 -0.0021 0.0114 0.063 Uiso 1 1 calc R . .
C38 C 0.8424(4) 0.01620(14) 0.0606(3) 0.0518(18) Uani 1 1 d . . .
H38A H 0.8920 0.0323 0.0712 0.078 Uiso 1 1 calc R . .
H38B H 0.8287 0.0096 0.0160 0.078 Uiso 1 1 calc R . .
H38C H 0.8611 -0.0029 0.0881 0.078 Uiso 1 1 calc R . .
C39 C 0.6012(3) 0.08874(10) 0.0591(2) 0.0179(11) Uani 1 1 d . . .
H39A H 0.5633 0.0749 0.0746 0.022 Uiso 1 1 calc R . .
C40 C 0.5693(3) 0.10393(11) -0.0001(2) 0.0202(11) Uani 1 1 d . . .
H40A H 0.5086 0.1009 -0.0276 0.024 Uiso 1 1 calc R . .
C41 C 0.5830(3) 0.16223(11) -0.1051(2) 0.0214(11) Uani 1 1 d . . .
C42 C 0.5689(4) 0.16844(13) -0.1695(2) 0.0347(14) Uani 1 1 d . . .
H42A H 0.5501 0.1896 -0.1858 0.042 Uiso 1 1 calc R . .
C43 C 0.5815(4) 0.14464(14) -0.2101(2) 0.0413(15) Uani 1 1 d . . .
H43A H 0.5716 0.1495 -0.2537 0.050 Uiso 1 1 calc R . .
C44 C 0.6086(4) 0.11354(14) -0.1870(2) 0.0379(14) Uani 1 1 d . . .
H44A H 0.6163 0.0971 -0.2153 0.045 Uiso 1 1 calc R . .
C45 C 0.6247(3) 0.10598(12) -0.1231(2) 0.0260(12) Uani 1 1 d . . .
C46 C 0.6114(3) 0.13068(11) -0.0824(2) 0.0169(10) Uani 1 1 d . . .
C47 C 0.5621(3) 0.18816(11) -0.0636(2) 0.0194(11) Uani 1 1 d . . .
H47A H 0.6045 0.1846 -0.0195 0.023 Uiso 1 1 calc R . .
C48 C 0.4651(3) 0.18406(12) -0.0609(2) 0.0326(13) Uani 1 1 d . . .
H48A H 0.4584 0.1624 -0.0441 0.049 Uiso 1 1 calc R . .
H48B H 0.4216 0.1864 -0.1037 0.049 Uiso 1 1 calc R . .
H48C H 0.4526 0.2008 -0.0330 0.049 Uiso 1 1 calc R . .
C49 C 0.5775(4) 0.22325(12) -0.0829(2) 0.0373(14) Uani 1 1 d . . .
H49A H 0.6402 0.2254 -0.0847 0.056 Uiso 1 1 calc R . .
H49B H 0.5681 0.2386 -0.0516 0.056 Uiso 1 1 calc R . .
H49C H 0.5341 0.2281 -0.1249 0.056 Uiso 1 1 calc R . .
C50 C 0.6545(3) 0.07159(12) -0.1005(2) 0.0269(12) Uani 1 1 d . . .
H50A H 0.6799 0.0721 -0.0531 0.032 Uiso 1 1 calc R . .
C51 C 0.5738(4) 0.04729(12) -0.1185(2) 0.0370(14) Uani 1 1 d . . .
H51A H 0.5286 0.0538 -0.0978 0.055 Uiso 1 1 calc R . .
H51B H 0.5964 0.0253 -0.1044 0.055 Uiso 1 1 calc R . .
H51C H 0.5451 0.0473 -0.1648 0.055 Uiso 1 1 calc R . .
C52 C 0.7298(4) 0.05894(14) -0.1264(3) 0.0427(16) Uani 1 1 d . . .
H52A H 0.7810 0.0744 -0.1156 0.064 Uiso 1 1 calc R . .
H52B H 0.7053 0.0567 -0.1727 0.064 Uiso 1 1 calc R . .
H52C H 0.7512 0.0377 -0.1073 0.064 Uiso 1 1 calc R . .
C53 C 0.8740(3) 0.14602(12) -0.0904(2) 0.0256(12) Uani 1 1 d . . .
H53A H 0.8133 0.1458 -0.0835 0.031 Uiso 1 1 calc R . .
H53B H 0.8840 0.1248 -0.1084 0.031 Uiso 1 1 calc R . .
C54 C 0.8816(3) 0.17359(12) -0.1325(2) 0.0293(13) Uani 1 1 d . . .
H54A H 0.8533 0.1937 -0.1221 0.035 Uiso 1 1 calc R . .
H54B H 0.8520 0.1681 -0.1778 0.035 Uiso 1 1 calc R . .
C55 C 0.9836(4) 0.17772(13) -0.1180(2) 0.0346(14) Uani 1 1 d . . .
H55A H 0.9998 0.2011 -0.1191 0.042 Uiso 1 1 calc R . .
H55B H 1.0057 0.1656 -0.1491 0.042 Uiso 1 1 calc R . .
C56 C 1.0255(3) 0.16355(11) -0.0504(2) 0.0244(12) Uani 1 1 d . . .
H56A H 1.0659 0.1448 -0.0509 0.029 Uiso 1 1 calc R . .
H56B H 1.0615 0.1804 -0.0210 0.029 Uiso 1 1 calc R . .
C57 C 0.2118(3) 0.19416(11) 0.8202(2) 0.0194(11) Uani 1 1 d . . .
C58 C 0.2145(3) 0.19590(13) 0.8838(2) 0.0277(13) Uani 1 1 d . . .
H58A H 0.2026 0.2163 0.9003 0.033 Uiso 1 1 calc R . .
C59 C 0.2339(3) 0.16916(13) 0.9236(2) 0.0292(13) Uani 1 1 d . . .
H59A H 0.2355 0.1714 0.9667 0.035 Uiso 1 1 calc R . .
C60 C 0.2508(3) 0.13920(12) 0.9011(2) 0.0233(12) Uani 1 1 d . . .
H60A H 0.2647 0.1209 0.9288 0.028 Uiso 1 1 calc R . .
C61 C 0.2475(3) 0.13569(11) 0.8373(2) 0.0193(11) Uani 1 1 d . . .
C62 C 0.2285(3) 0.16333(11) 0.7982(2) 0.0185(11) Uani 1 1 d . . .
C63 C 0.2013(3) 0.22439(11) 0.7808(2) 0.0242(12) Uani 1 1 d . . .
H63A H 0.1774 0.2176 0.7352 0.029 Uiso 1 1 calc R . .
C64 C 0.2940(3) 0.24044(12) 0.7904(2) 0.0344(14) Uani 1 1 d . . .
H64A H 0.3351 0.2250 0.7791 0.052 Uiso 1 1 calc R . .
H64B H 0.3204 0.2469 0.8350 0.052 Uiso 1 1 calc R . .
H64C H 0.2862 0.2598 0.7632 0.052 Uiso 1 1 calc R . .
C65 C 0.1326(4) 0.24919(12) 0.7923(3) 0.0396(15) Uani 1 1 d . . .
H65A H 0.0743 0.2382 0.7881 0.059 Uiso 1 1 calc R . .
H65B H 0.1226 0.2668 0.7610 0.059 Uiso 1 1 calc R . .
H65C H 0.1572 0.2583 0.8353 0.059 Uiso 1 1 calc R . .
C66 C 0.2645(3) 0.10213(11) 0.8150(2) 0.0222(12) Uani 1 1 d . . .
H66A H 0.2477 0.1030 0.7676 0.027 Uiso 1 1 calc R . .
C67 C 0.2064(4) 0.07532(11) 0.8316(2) 0.0303(13) Uani 1 1 d . . .
H67A H 0.1422 0.0822 0.8187 0.045 Uiso 1 1 calc R . .
H67B H 0.2279 0.0714 0.8776 0.045 Uiso 1 1 calc R . .
H67C H 0.2120 0.0552 0.8092 0.045 Uiso 1 1 calc R . .
C68 C 0.3652(3) 0.09252(13) 0.8405(2) 0.0391(15) Uani 1 1 d . . .
H68A H 0.4026 0.1093 0.8290 0.059 Uiso 1 1 calc R . .
H68B H 0.3744 0.0716 0.8219 0.059 Uiso 1 1 calc R . .
H68C H 0.3833 0.0905 0.8869 0.059 Uiso 1 1 calc R . .
C69 C 0.3037(3) 0.15210(10) 0.7207(2) 0.0167(11) Uani 1 1 d . . .
H69A H 0.3617 0.1560 0.7514 0.020 Uiso 1 1 calc R . .
C70 C 0.2961(3) 0.13847(10) 0.6619(2) 0.0179(11) Uani 1 1 d . . .
H70A H 0.3486 0.1328 0.6501 0.022 Uiso 1 1 calc R . .
C71 C 0.1832(3) 0.12376(11) 0.5074(2) 0.0223(12) Uani 1 1 d . . .
C72 C 0.1825(3) 0.10237(12) 0.4585(2) 0.0269(12) Uani 1 1 d . . .
H72A H 0.1703 0.1104 0.4164 0.032 Uiso 1 1 calc R . .
C73 C 0.1991(4) 0.06995(13) 0.4704(2) 0.0359(14) Uani 1 1 d . . .
H73A H 0.1984 0.0555 0.4366 0.043 Uiso 1 1 calc R . .
C74 C 0.2170(4) 0.05800(12) 0.5316(2) 0.0312(13) Uani 1 1 d . . .
H74A H 0.2287 0.0354 0.5392 0.037 Uiso 1 1 calc R . .
C75 C 0.2181(3) 0.07825(11) 0.5823(2) 0.0216(11) Uani 1 1 d . . .
C76 C 0.2035(3) 0.11165(11) 0.5697(2) 0.0188(11) Uani 1 1 d . . .
C77 C 0.1678(3) 0.15982(11) 0.4927(2) 0.0228(12) Uani 1 1 d . . .
H77A H 0.1547 0.1707 0.5294 0.027 Uiso 1 1 calc R . .
C78 C 0.2550(4) 0.17480(12) 0.4850(3) 0.0366(14) Uani 1 1 d . . .
H78A H 0.3066 0.1706 0.5233 0.055 Uiso 1 1 calc R . .
H78B H 0.2467 0.1984 0.4786 0.055 Uiso 1 1 calc R . .
H78C H 0.2674 0.1650 0.4481 0.055 Uiso 1 1 calc R . .
C79 C 0.0876(4) 0.16622(13) 0.4328(2) 0.0367(14) Uani 1 1 d . . .
H79A H 0.0329 0.1551 0.4362 0.055 Uiso 1 1 calc R . .
H79B H 0.1025 0.1579 0.3956 0.055 Uiso 1 1 calc R . .
H79C H 0.0760 0.1897 0.4280 0.055 Uiso 1 1 calc R . .
C80 C 0.2359(4) 0.06303(12) 0.6478(2) 0.0288(13) Uani 1 1 d . . .
H80A H 0.2284 0.0806 0.6772 0.035 Uiso 1 1 calc R . .
C81 C 0.1655(4) 0.03619(12) 0.6469(3) 0.0426(16) Uani 1 1 d . . .
H81A H 0.1711 0.0298 0.6906 0.064 Uiso 1 1 calc R . .
H81B H 0.1770 0.0172 0.6235 0.064 Uiso 1 1 calc R . .
H81C H 0.1036 0.0445 0.6259 0.064 Uiso 1 1 calc R . .
C82 C 0.3337(4) 0.05018(13) 0.6740(2) 0.0434(16) Uani 1 1 d . . .
H82A H 0.3769 0.0681 0.6766 0.065 Uiso 1 1 calc R . .
H82B H 0.3436 0.0331 0.6458 0.065 Uiso 1 1 calc R . .
H82C H 0.3433 0.0411 0.7166 0.065 Uiso 1 1 calc R . .
C83 C -0.1188(3) 0.05740(11) 0.5298(2) 0.0199(11) Uani 1 1 d . . .
C84 C -0.0924(3) 0.02578(11) 0.5186(2) 0.0248(12) Uani 1 1 d . . .
H84A H -0.0875 0.0204 0.4780 0.030 Uiso 1 1 calc R . .
C85 C -0.0737(3) 0.00266(11) 0.5650(2) 0.0280(13) Uani 1 1 d . . .
H85A H -0.0556 -0.0186 0.5567 0.034 Uiso 1 1 calc R . .
C86 C -0.0809(3) 0.00989(11) 0.6236(2) 0.0278(13) Uani 1 1 d . . .
H86A H -0.0682 -0.0066 0.6553 0.033 Uiso 1 1 calc R . .
C87 C -0.1059(3) 0.04032(11) 0.6378(2) 0.0232(12) Uani 1 1 d . . .
C88 C -0.1256(3) 0.06464(10) 0.5903(2) 0.0154(10) Uani 1 1 d . . .
C89 C -0.1425(3) 0.08200(11) 0.4766(2) 0.0222(12) Uani 1 1 d . . .
H89A H -0.1427 0.1040 0.4963 0.027 Uiso 1 1 calc R . .
C90 C -0.2385(3) 0.07644(13) 0.4301(2) 0.0345(14) Uani 1 1 d . . .
H90A H -0.2831 0.0762 0.4536 0.052 Uiso 1 1 calc R . .
H90B H -0.2402 0.0555 0.4084 0.052 Uiso 1 1 calc R . .
H90C H -0.2537 0.0941 0.3987 0.052 Uiso 1 1 calc R . .
C91 C -0.0726(3) 0.08330(12) 0.4407(2) 0.0302(13) Uani 1 1 d . . .
H91A H -0.0111 0.0861 0.4710 0.045 Uiso 1 1 calc R . .
H91B H -0.0867 0.1017 0.4109 0.045 Uiso 1 1 calc R . .
H91C H -0.0749 0.0629 0.4171 0.045 Uiso 1 1 calc R . .
C92 C -0.1154(5) 0.04679(13) 0.7023(3) 0.0512(19) Uani 1 1 d . . .
H92A H -0.1187 0.0710 0.7073 0.061 Uiso 1 1 calc R . .
C93 C -0.2028(5) 0.03248(18) 0.7074(3) 0.078(3) Uani 1 1 d . . .
H93A H -0.2550 0.0423 0.6751 0.117 Uiso 1 1 calc R . .
H93B H -0.2075 0.0369 0.7498 0.117 Uiso 1 1 calc R . .
H93C H -0.2029 0.0088 0.7005 0.117 Uiso 1 1 calc R . .
C94 C -0.0328(5) 0.03422(15) 0.7564(3) 0.070(2) Uani 1 1 d . . .
H94A H -0.0364 0.0423 0.7972 0.106 Uiso 1 1 calc R . .
H94B H 0.0239 0.0420 0.7499 0.106 Uiso 1 1 calc R . .
H94C H -0.0331 0.0103 0.7566 0.106 Uiso 1 1 calc R . .
C95 C -0.2421(3) 0.10479(11) 0.5814(2) 0.0183(11) Uani 1 1 d . . .
H95A H -0.2884 0.0886 0.5684 0.022 Uiso 1 1 calc R . .
C96 C -0.2631(3) 0.13772(11) 0.5792(2) 0.0166(10) Uani 1 1 d . . .
H96A H -0.3244 0.1453 0.5639 0.020 Uiso 1 1 calc R . .
C97 C -0.2059(3) 0.19997(11) 0.5170(2) 0.0206(11) Uani 1 1 d . . .
C98 C -0.2007(3) 0.23270(11) 0.5018(2) 0.0267(12) Uani 1 1 d . . .
H98A H -0.2027 0.2384 0.4598 0.032 Uiso 1 1 calc R . .
C99 C -0.1929(3) 0.25672(12) 0.5454(2) 0.0307(13) Uani 1 1 d . . .
H99A H -0.1881 0.2788 0.5337 0.037 Uiso 1 1 calc R . .
C100 C -0.1918(3) 0.24923(11) 0.6068(2) 0.0257(12) Uani 1 1 d . . .
H10B H -0.1878 0.2663 0.6367 0.031 Uiso 1 1 calc R . .
C101 C -0.1965(3) 0.21685(10) 0.6251(2) 0.0170(11) Uani 1 1 d . . .
C102 C -0.2002(3) 0.19218(11) 0.5805(2) 0.0184(11) Uani 1 1 d . . .
C103 C -0.2195(3) 0.17424(11) 0.4651(2) 0.0259(12) Uani 1 1 d . . .
H10C H -0.2002 0.1528 0.4866 0.031 Uiso 1 1 calc R . .
C104 C -0.3209(3) 0.17132(12) 0.4261(2) 0.0328(13) Uani 1 1 d . . .
H10D H -0.3563 0.1645 0.4539 0.049 Uiso 1 1 calc R . .
H10E H -0.3279 0.1550 0.3924 0.049 Uiso 1 1 calc R . .
H10F H -0.3433 0.1925 0.4069 0.049 Uiso 1 1 calc R . .
C105 C -0.1610(3) 0.18051(13) 0.4218(2) 0.0332(13) Uani 1 1 d . . .
H10G H -0.0987 0.1863 0.4477 0.050 Uiso 1 1 calc R . .
H10H H -0.1875 0.1985 0.3928 0.050 Uiso 1 1 calc R . .
H10I H -0.1593 0.1608 0.3972 0.050 Uiso 1 1 calc R . .
C106 C -0.2040(3) 0.20910(11) 0.6902(2) 0.0211(11) Uani 1 1 d . . .
H10J H -0.1718 0.1879 0.7043 0.025 Uiso 1 1 calc R . .
C107 C -0.3043(3) 0.20444(13) 0.6857(2) 0.0347(14) Uani 1 1 d . . .
H10K H -0.3305 0.1866 0.6561 0.052 Uiso 1 1 calc R . .
H10L H -0.3381 0.2246 0.6704 0.052 Uiso 1 1 calc R . .
H10M H -0.3086 0.1991 0.7278 0.052 Uiso 1 1 calc R . .
C108 C -0.1598(3) 0.23462(12) 0.7406(2) 0.0307(13) Uani 1 1 d . . .
H10N H -0.0952 0.2371 0.7437 0.046 Uiso 1 1 calc R . .
H10O H -0.1646 0.2276 0.7817 0.046 Uiso 1 1 calc R . .
H10P H -0.1913 0.2556 0.7287 0.046 Uiso 1 1 calc R . .
C109 C 0.0619(3) 0.22096(11) 0.5840(2) 0.0260(12) Uani 1 1 d . . .
H10Q H 0.0091 0.2195 0.6005 0.031 Uiso 1 1 calc R . .
H10R H 0.0413 0.2154 0.5381 0.031 Uiso 1 1 calc R . .
C110 C 0.1035(4) 0.25393(12) 0.5946(3) 0.0345(14) Uani 1 1 d . . .
H11U H 0.1042 0.2627 0.6365 0.041 Uiso 1 1 calc R . .
H11V H 0.0700 0.2693 0.5608 0.041 Uiso 1 1 calc R . .
C111 C 0.2006(4) 0.24806(12) 0.5925(3) 0.0387(15) Uani 1 1 d . . .
H11W H 0.2022 0.2474 0.5481 0.046 Uiso 1 1 calc R . .
H11X H 0.2431 0.2652 0.6162 0.046 Uiso 1 1 calc R . .
C112 C 0.2243(3) 0.21490(11) 0.6245(2) 0.0228(12) Uani 1 1 d . . .
H11Y H 0.2593 0.2016 0.6027 0.027 Uiso 1 1 calc R . .
H11Z H 0.2616 0.2176 0.6696 0.027 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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Cr1 N2 80.78(15) . . ?
N1 Cr1 O1 94.05(13) . . ?
N2 Cr1 O1 95.04(13) . . ?
N1 Cr1 Cl1 95.90(10) . . ?
N2 Cr1 Cl1 96.53(11) . . ?
O1 Cr1 Cl1 165.81(9) . . ?
N1 Cr1 Cl3 177.29(11) . . ?
N2 Cr1 Cl3 96.51(11) . . ?
O1 Cr1 Cl3 86.04(9) . . ?
Cl1 Cr1 Cl3 84.50(4) . . ?
N1 Cr1 Cl2 96.15(11) . . ?
N2 Cr1 Cl2 176.30(11) . . ?
O1 Cr1 Cl2 87.22(9) . . ?
Cl1 Cr1 Cl2 81.68(4) . . ?
Cl3 Cr1 Cl2 86.56(4) . . ?
N3 Cr2 N4 81.00(15) . . ?
N3 Cr2 Cl4 91.19(11) . . ?
N4 Cr2 Cl4 93.25(11) . . ?
N3 Cr2 Cl2 95.85(11) . . ?
N4 Cr2 Cl2 94.34(11) . . ?
Cl4 Cr2 Cl2 170.37(5) . . ?
N3 Cr2 Cl1 99.53(11) . . ?
N4 Cr2 Cl1 173.86(11) . . ?
Cl4 Cr2 Cl1 92.85(5) . . ?
Cl2 Cr2 Cl1 79.53(4) . . ?
N3 Cr2 Cl3 179.34(12) . . ?
N4 Cr2 Cl3 98.35(11) . . ?
Cl4 Cr2 Cl3 88.76(5) . . ?
Cl2 Cr2 Cl3 84.28(4) . . ?
Cl1 Cr2 Cl3 81.12(4) . . ?
N5 Cr3 N6 81.45(15) . . ?
N5 Cr3 Cl8 91.41(11) . . ?
N6 Cr3 Cl8 92.94(11) . . ?
N5 Cr3 Cl5 97.86(11) . . ?
N6 Cr3 Cl5 172.77(11) . . ?
Cl8 Cr3 Cl5 94.27(5) . . ?
N5 Cr3 Cl6 179.63(12) . . ?
N6 Cr3 Cl6 98.80(11) . . ?
Cl8 Cr3 Cl6 88.30(5) . . ?
Cl5 Cr3 Cl6 81.92(4) . . ?
N5 Cr3 Cl7 96.50(10) . . ?
N6 Cr3 Cl7 92.72(11) . . ?
Cl8 Cr3 Cl7 170.88(5) . . ?
Cl5 Cr3 Cl7 80.19(4) . . ?
Cl6 Cr3 Cl7 83.77(4) . . ?
N7 Cr4 N8 81.11(15) . . ?
N7 Cr4 O2 93.29(13) . . ?
N8 Cr4 O2 92.12(13) . . ?
N7 Cr4 Cl5 95.21(11) . . ?
N8 Cr4 Cl5 96.80(10) . . ?
O2 Cr4 Cl5 168.52(9) . . ?
N7 Cr4 Cl7 176.94(11) . . ?
N8 Cr4 Cl7 97.02(11) . . ?
O2 Cr4 Cl7 89.19(9) . . ?
Cl5 Cr4 Cl7 82.58(4) . . ?
N7 Cr4 Cl6 96.07(11) . . ?
N8 Cr4 Cl6 177.09(11) . . ?
O2 Cr4 Cl6 87.31(9) . . ?
Cl5 Cr4 Cl6 84.14(4) . . ?
Cl7 Cr4 Cl6 85.82(4) . . ?
Cr1 Cl1 Cr2 80.47(4) . . ?
Cr1 Cl2 Cr2 80.45(4) . . ?
Cr1 Cl3 Cr2 79.64(4) . . ?
Cr4 Cl5 Cr3 80.35(4) . . ?
Cr4 Cl6 Cr3 79.79(4) . . ?
Cr4 Cl7 Cr3 79.99(4) . . ?
C13 N1 C6 116.1(4) . . ?
C13 N1 Cr1 112.2(3) . . ?
C6 N1 Cr1 131.3(3) . . ?
C14 N2 C20 116.2(4) . . ?
C14 N2 Cr1 112.4(3) . . ?
C20 N2 Cr1 130.9(3) . . ?
C39 N3 C32 118.9(4) . . ?
C39 N3 Cr2 111.7(3) . . ?
C32 N3 Cr2 129.4(3) . . ?
C40 N4 C46 117.6(4) . . ?
C40 N4 Cr2 111.4(3) . . ?
C46 N4 Cr2 130.8(3) . . ?
C95 N5 C88 118.8(4) . . ?
C95 N5 Cr3 110.7(3) . . ?
C88 N5 Cr3 130.4(3) . . ?
C96 N6 C102 121.8(4) . . ?
C96 N6 Cr3 111.0(3) . . ?
C102 N6 Cr3 126.6(3) . . ?
C69 N7 C62 117.8(4) . . ?
C69 N7 Cr4 112.1(3) . . ?
C62 N7 Cr4 128.8(3) . . ?
C70 N8 C76 115.9(4) . . ?
C70 N8 Cr4 111.9(3) . . ?
C76 N8 Cr4 131.8(3) . . ?
C56 O1 C53 105.7(3) . . ?
C56 O1 Cr1 130.6(3) . . ?
C53 O1 Cr1 123.7(3) . . ?
C112 O2 C109 108.8(3) . . ?
C112 O2 Cr4 127.0(3) . . ?
C109 O2 Cr4 124.2(3) . . ?
C6 C1 C2 118.5(4) . . ?
C6 C1 C7 123.8(4) . . ?
C2 C1 C7 117.7(4) . . ?
C3 C2 C1 121.5(5) . . ?
C2 C3 C4 120.0(5) . . ?
C5 C4 C3 120.3(5) . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 C10 119.3(4) . . ?
C6 C5 C10 121.8(4) . . ?
C1 C6 C5 120.9(4) . . ?
C1 C6 N1 119.1(4) . . ?
C5 C6 N1 120.0(4) . . ?
C8 C7 C9 110.8(4) . . ?
C8 C7 C1 112.6(4) . . ?
C9 C7 C1 110.9(4) . . ?
C5 C10 C12 109.0(4) . . ?
C5 C10 C11 113.9(4) . . ?
C12 C10 C11 110.3(4) . . ?
N1 C13 C14 116.8(4) . . ?
N2 C14 C13 115.8(4) . . ?
C16 C15 C20 117.9(4) . . ?
C16 C15 C21 119.4(4) . . ?
C20 C15 C21 122.5(4) . . ?
C17 C16 C15 122.1(5) . . ?
C16 C17 C18 118.8(4) . . ?
C19 C18 C17 122.2(5) . . ?
C18 C19 C20 117.8(4) . . ?
C18 C19 C24 119.2(4) . . ?
C20 C19 C24 123.0(4) . . ?
C15 C20 C19 121.1(4) . . ?
C15 C20 N2 120.3(4) . . ?
C19 C20 N2 118.6(4) . . ?
C15 C21 C22 113.3(4) . . ?
C15 C21 C23 109.9(4) . . ?
C22 C21 C23 111.2(4) . . ?
C25 C24 C19 112.0(4) . . ?
C25 C24 C26 110.9(4) . . ?
C19 C24 C26 109.7(4) . . ?
C28 C27 C32 117.2(5) . . ?
C28 C27 C33 119.3(4) . . ?
C32 C27 C33 123.2(4) . . ?
C29 C28 C27 122.3(5) . . ?
C28 C29 C30 119.2(5) . . ?
C29 C30 C31 121.3(5) . . ?
C32 C31 C30 118.2(5) . . ?
C32 C31 C36 122.6(4) . . ?
C30 C31 C36 119.0(4) . . ?
C31 C32 C27 121.6(4) . . ?
C31 C32 N3 118.9(4) . . ?
C27 C32 N3 119.4(4) . . ?
C27 C33 C34 112.4(4) . . ?
C27 C33 C35 110.8(4) . . ?
C34 C33 C35 111.3(4) . . ?
C31 C36 C38 114.1(5) . . ?
C31 C36 C37 110.1(4) . . ?
C38 C36 C37 110.3(4) . . ?
N3 C39 C40 115.9(4) . . ?
N4 C40 C39 115.8(4) . . ?
C42 C41 C46 117.7(4) . . ?
C42 C41 C47 120.0(4) . . ?
C46 C41 C47 122.2(4) . . ?
C43 C42 C41 121.8(5) . . ?
C42 C43 C44 119.7(5) . . ?
C43 C44 C45 121.1(5) . . ?
C44 C45 C46 118.3(5) . . ?
C44 C45 C50 118.7(5) . . ?
C46 C45 C50 123.0(4) . . ?
C41 C46 C45 121.4(4) . . ?
C41 C46 N4 120.2(4) . . ?
C45 C46 N4 118.3(4) . . ?
C41 C47 C48 110.1(4) . . ?
C41 C47 C49 114.2(4) . . ?
C48 C47 C49 110.6(4) . . ?
C45 C50 C52 112.1(4) . . ?
C45 C50 C51 112.2(4) . . ?
C52 C50 C51 109.0(4) . . ?
O1 C53 C54 102.6(4) . . ?
C53 C54 C55 103.4(4) . . ?
C54 C55 C56 104.8(4) . . ?
O1 C56 C55 105.1(4) . . ?
C58 C57 C62 116.3(4) . . ?
C58 C57 C63 120.7(4) . . ?
C62 C57 C63 122.7(4) . . ?
C59 C58 C57 122.4(5) . . ?
C58 C59 C60 120.2(5) . . ?
C59 C60 C61 120.2(5) . . ?
C62 C61 C60 118.3(4) . . ?
C62 C61 C66 124.0(4) . . ?
C60 C61 C66 117.8(4) . . ?
C61 C62 C57 122.6(4) . . ?
C61 C62 N7 117.8(4) . . ?
C57 C62 N7 119.6(4) . . ?
C57 C63 C64 110.5(4) . . ?
C57 C63 C65 113.8(4) . . ?
C64 C63 C65 110.6(4) . . ?
C61 C66 C68 111.9(4) . . ?
C61 C66 C67 113.7(4) . . ?
C68 C66 C67 109.1(4) . . ?
N7 C69 C70 116.8(4) . . ?
N8 C70 C69 116.6(4) . . ?
C72 C71 C76 119.1(4) . . ?
C72 C71 C77 118.9(4) . . ?
C76 C71 C77 121.9(4) . . ?
C73 C72 C71 120.5(5) . . ?
C72 C73 C74 120.1(5) . . ?
C73 C74 C75 121.8(5) . . ?
C74 C75 C76 117.5(4) . . ?
C74 C75 C80 118.5(4) . . ?
C76 C75 C80 124.0(4) . . ?
C75 C76 C71 120.8(4) . . ?
C75 C76 N8 118.6(4) . . ?
C71 C76 N8 120.6(4) . . ?
C71 C77 C79 112.6(4) . . ?
C71 C77 C78 109.4(4) . . ?
C79 C77 C78 109.4(4) . . ?
C75 C80 C82 111.5(4) . . ?
C75 C80 C81 111.2(4) . . ?
C82 C80 C81 111.3(4) . . ?
C84 C83 C88 118.3(4) . . ?
C84 C83 C89 119.5(4) . . ?
C88 C83 C89 122.1(4) . . ?
C85 C84 C83 120.9(5) . . ?
C84 C85 C86 120.3(5) . . ?
C85 C86 C87 121.8(5) . . ?
C86 C87 C88 118.8(4) . . ?
C86 C87 C92 119.8(4) . . ?
C88 C87 C92 121.4(4) . . ?
C83 C88 C87 119.9(4) . . ?
C83 C88 N5 119.4(4) . . ?
C87 C88 N5 120.8(4) . . ?
C83 C89 C91 113.1(4) . . ?
C83 C89 C90 111.9(4) . . ?
C91 C89 C90 110.1(4) . . ?
C93 C92 C87 110.8(5) . . ?
C93 C92 C94 110.7(5) . . ?
C87 C92 C94 112.3(5) . . ?
N5 C95 C96 116.6(4) . . ?
N6 C96 C95 116.6(4) . . ?
C98 C97 C102 117.8(4) . . ?
C98 C97 C103 119.4(4) . . ?
C102 C97 C103 122.9(4) . . ?
C99 C98 C97 121.9(5) . . ?
C98 C99 C100 120.4(5) . . ?
C99 C100 C101 120.5(5) . . ?
C100 C101 C102 118.5(4) . . ?
C100 C101 C106 120.1(4) . . ?
C102 C101 C106 121.3(4) . . ?
C101 C102 C97 120.8(4) . . ?
C101 C102 N6 120.4(4) . . ?
C97 C102 N6 118.7(4) . . ?
C105 C103 C97 112.7(4) . . ?
C105 C103 C104 110.7(4) . . ?
C97 C103 C104 110.8(4) . . ?
C101 C106 C108 113.8(4) . . ?
C101 C106 C107 109.8(4) . . ?
C108 C106 C107 110.1(4) . . ?
O2 C109 C110 103.7(4) . . ?
C109 C110 C111 103.2(4) . . ?
C112 C111 C110 102.7(4) . . ?
O2 C112 C111 105.9(4) . . ?
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 N1 1.984(4) . ?
Cr1 N2 1.986(4) . ?
Cr1 O1 2.064(3) . ?
Cr1 Cl1 2.3507(13) . ?
Cr1 Cl3 2.3729(13) . ?
Cr1 Cl2 2.3802(13) . ?
Cr2 N3 1.964(3) . ?
Cr2 N4 1.976(4) . ?
Cr2 Cl4 2.2776(13) . ?
Cr2 Cl2 2.4047(13) . ?
Cr2 Cl1 2.4324(13) . ?
Cr2 Cl3 2.4517(13) . ?
Cr3 N5 1.974(3) . ?
Cr3 N6 1.978(3) . ?
Cr3 Cl8 2.2920(13) . ?
Cr3 Cl5 2.4162(13) . ?
Cr3 Cl6 2.4195(13) . ?
Cr3 Cl7 2.4202(13) . ?
Cr4 N7 1.983(3) . ?
Cr4 N8 1.996(3) . ?
Cr4 O2 2.052(3) . ?
Cr4 Cl5 2.3531(13) . ?
Cr4 Cl7 2.3673(13) . ?
Cr4 Cl6 2.3781(13) . ?
N1 C13 1.330(5) . ?
N1 C6 1.451(5) . ?
N2 C14 1.339(5) . ?
N2 C20 1.456(5) . ?
N3 C39 1.333(5) . ?
N3 C32 1.452(5) . ?
N4 C40 1.334(5) . ?
N4 C46 1.448(5) . ?
N5 C95 1.337(5) . ?
N5 C88 1.443(5) . ?
N6 C96 1.330(5) . ?
N6 C102 1.448(5) . ?
N7 C69 1.336(5) . ?
N7 C62 1.456(5) . ?
N8 C70 1.331(5) . ?
N8 C76 1.457(5) . ?
O1 C56 1.457(5) . ?
O1 C53 1.469(5) . ?
O2 C112 1.463(5) . ?
O2 C109 1.475(5) . ?
C1 C6 1.393(6) . ?
C1 C2 1.395(6) . ?
C1 C7 1.530(6) . ?
C2 C3 1.355(7) . ?
C3 C4 1.399(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.399(6) . ?
C5 C10 1.522(6) . ?
C7 C8 1.525(6) . ?
C7 C9 1.526(6) . ?
C10 C12 1.528(6) . ?
C10 C11 1.528(6) . ?
C13 C14 1.389(6) . ?
C15 C16 1.385(6) . ?
C15 C20 1.411(6) . ?
C15 C21 1.509(6) . ?
C16 C17 1.381(6) . ?
C17 C18 1.383(6) . ?
C18 C19 1.384(6) . ?
C19 C20 1.412(6) . ?
C19 C24 1.526(6) . ?
C21 C22 1.525(6) . ?
C21 C23 1.526(6) . ?
C24 C25 1.519(6) . ?
C24 C26 1.544(6) . ?
C27 C28 1.401(6) . ?
C27 C32 1.406(6) . ?
C27 C33 1.511(6) . ?
C28 C29 1.376(7) . ?
C29 C30 1.381(7) . ?
C30 C31 1.402(6) . ?
C31 C32 1.395(6) . ?
C31 C36 1.509(6) . ?
C33 C34 1.518(7) . ?
C33 C35 1.530(7) . ?
C36 C38 1.512(7) . ?
C36 C37 1.546(7) . ?
C39 C40 1.394(6) . ?
C41 C42 1.397(6) . ?
C41 C46 1.406(6) . ?
C41 C47 1.503(6) . ?
C42 C43 1.380(7) . ?
C43 C44 1.388(7) . ?
C44 C45 1.393(6) . ?
C45 C46 1.411(6) . ?
C45 C50 1.517(6) . ?
C47 C48 1.521(6) . ?
C47 C49 1.539(6) . ?
C50 C52 1.531(6) . ?
C50 C51 1.543(6) . ?
C53 C54 1.491(6) . ?
C54 C55 1.509(7) . ?
C55 C56 1.545(6) . ?
C57 C58 1.397(6) . ?
C57 C62 1.405(6) . ?
C57 C63 1.495(6) . ?
C58 C59 1.379(7) . ?
C59 C60 1.380(6) . ?
C60 C61 1.404(6) . ?
C61 C62 1.399(6) . ?
C61 C66 1.511(6) . ?
C63 C64 1.522(6) . ?
C63 C65 1.544(6) . ?
C66 C68 1.525(6) . ?
C66 C67 1.530(6) . ?
C69 C70 1.387(6) . ?
C71 C72 1.391(6) . ?
C71 C76 1.405(6) . ?
C71 C77 1.516(6) . ?
C72 C73 1.362(7) . ?
C73 C74 1.386(7) . ?
C74 C75 1.390(6) . ?
C75 C76 1.400(6) . ?
C75 C80 1.523(6) . ?
C77 C79 1.526(6) . ?
C77 C78 1.531(6) . ?
C80 C82 1.526(7) . ?
C80 C81 1.538(7) . ?
C83 C84 1.402(6) . ?
C83 C88 1.406(6) . ?
C83 C89 1.506(6) . ?
C84 C85 1.361(6) . ?
C85 C86 1.366(6) . ?
C86 C87 1.370(6) . ?
C87 C88 1.412(6) . ?
C87 C92 1.502(7) . ?
C89 C91 1.524(6) . ?
C89 C90 1.530(6) . ?
C92 C93 1.500(9) . ?
C92 C94 1.538(8) . ?
C95 C96 1.384(6) . ?
C97 C98 1.391(6) . ?
C97 C102 1.417(6) . ?
C97 C103 1.524(6) . ?
C98 C99 1.356(6) . ?
C99 C100 1.389(6) . ?
C100 C101 1.395(6) . ?
C101 C102 1.401(6) . ?
C101 C106 1.513(6) . ?
C103 C105 1.526(6) . ?
C103 C104 1.533(6) . ?
C106 C108 1.525(6) . ?
C106 C107 1.526(6) . ?
C109 C110 1.482(6) . ?
C110 C111 1.526(7) . ?
C111 C112 1.523(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cr1 Cl1 Cr2 -139.65(11) . . . . ?
N2 Cr1 Cl1 Cr2 138.99(11) . . . . ?
O1 Cr1 Cl1 Cr2 -5.4(4) . . . . ?
Cl3 Cr1 Cl1 Cr2 43.04(4) . . . . ?
Cl2 Cr1 Cl1 Cr2 -44.28(4) . . . . ?
N3 Cr2 Cl1 Cr1 138.30(11) . . . . ?
Cl4 Cr2 Cl1 Cr1 -130.01(4) . . . . ?
Cl2 Cr2 Cl1 Cr1 44.05(4) . . . . ?
Cl3 Cr2 Cl1 Cr1 -41.72(4) . . . . ?
N1 Cr1 Cl2 Cr2 140.02(10) . . . . ?
O1 Cr1 Cl2 Cr2 -126.21(9) . . . . ?
Cl1 Cr1 Cl2 Cr2 44.93(4) . . . . ?
Cl3 Cr1 Cl2 Cr2 -40.01(4) . . . . ?
N3 Cr2 Cl2 Cr1 -142.02(11) . . . . ?
N4 Cr2 Cl2 Cr1 136.61(11) . . . . ?
Cl1 Cr2 Cl2 Cr1 -43.37(4) . . . . ?
Cl3 Cr2 Cl2 Cr1 38.63(4) . . . . ?
N2 Cr1 Cl3 Cr2 -138.72(10) . . . . ?
O1 Cr1 Cl3 Cr2 126.65(9) . . . . ?
Cl1 Cr1 Cl3 Cr2 -42.75(4) . . . . ?
Cl2 Cr1 Cl3 Cr2 39.21(4) . . . . ?
N4 Cr2 Cl3 Cr1 -132.44(11) . . . . ?
Cl4 Cr2 Cl3 Cr1 134.45(4) . . . . ?
Cl2 Cr2 Cl3 Cr1 -38.88(4) . . . . ?
Cl1 Cr2 Cl3 Cr1 41.37(4) . . . . ?
N7 Cr4 Cl5 Cr3 137.98(11) . . . . ?
N8 Cr4 Cl5 Cr3 -140.38(11) . . . . ?
O2 Cr4 Cl5 Cr3 0.4(5) . . . . ?
Cl7 Cr4 Cl5 Cr3 -44.15(4) . . . . ?
Cl6 Cr4 Cl5 Cr3 42.39(4) . . . . ?
N5 Cr3 Cl5 Cr4 138.56(10) . . . . ?
Cl8 Cr3 Cl5 Cr4 -129.42(4) . . . . ?
Cl6 Cr3 Cl5 Cr4 -41.74(4) . . . . ?
Cl7 Cr3 Cl5 Cr4 43.28(4) . . . . ?
N7 Cr4 Cl6 Cr3 -137.05(10) . . . . ?
O2 Cr4 Cl6 Cr3 129.93(9) . . . . ?
Cl5 Cr4 Cl6 Cr3 -42.41(4) . . . . ?
Cl7 Cr4 Cl6 Cr3 40.55(4) . . . . ?
N6 Cr3 Cl6 Cr4 -131.44(11) . . . . ?
Cl8 Cr3 Cl6 Cr4 135.85(5) . . . . ?
Cl5 Cr3 Cl6 Cr4 41.29(4) . . . . ?
Cl7 Cr3 Cl6 Cr4 -39.64(4) . . . . ?
N8 Cr4 Cl7 Cr3 140.10(10) . . . . ?
O2 Cr4 Cl7 Cr3 -127.87(9) . . . . ?
Cl5 Cr4 Cl7 Cr3 44.11(4) . . . . ?
Cl6 Cr4 Cl7 Cr3 -40.50(4) . . . . ?
N5 Cr3 Cl7 Cr4 -139.91(11) . . . . ?
N6 Cr3 Cl7 Cr4 138.39(11) . . . . ?
Cl5 Cr3 Cl7 Cr4 -43.02(4) . . . . ?
Cl6 Cr3 Cl7 Cr4 39.83(4) . . . . ?
N2 Cr1 N1 C13 -12.1(3) . . . . ?
O1 Cr1 N1 C13 82.4(3) . . . . ?
Cl1 Cr1 N1 C13 -107.8(3) . . . . ?
Cl2 Cr1 N1 C13 170.0(3) . . . . ?
N2 Cr1 N1 C6 160.5(4) . . . . ?
O1 Cr1 N1 C6 -105.1(4) . . . . ?
Cl1 Cr1 N1 C6 64.8(4) . . . . ?
Cl2 Cr1 N1 C6 -17.5(4) . . . . ?
N1 Cr1 N2 C14 11.9(3) . . . . ?
O1 Cr1 N2 C14 -81.4(3) . . . . ?
Cl1 Cr1 N2 C14 106.9(3) . . . . ?
Cl3 Cr1 N2 C14 -167.9(3) . . . . ?
N1 Cr1 N2 C20 -159.1(4) . . . . ?
O1 Cr1 N2 C20 107.6(4) . . . . ?
Cl1 Cr1 N2 C20 -64.1(4) . . . . ?
Cl3 Cr1 N2 C20 21.0(4) . . . . ?
N4 Cr2 N3 C39 -17.6(3) . . . . ?
Cl4 Cr2 N3 C39 75.5(3) . . . . ?
Cl2 Cr2 N3 C39 -111.1(3) . . . . ?
Cl1 Cr2 N3 C39 168.6(3) . . . . ?
N4 Cr2 N3 C32 162.5(4) . . . . ?
Cl4 Cr2 N3 C32 -104.4(4) . . . . ?
Cl2 Cr2 N3 C32 69.0(4) . . . . ?
Cl1 Cr2 N3 C32 -11.3(4) . . . . ?
Cl4 Cr2 N4 C40 -73.4(3) . . . . ?
Cl2 Cr2 N4 C40 112.5(3) . . . . ?
Cl3 Cr2 N4 C40 -162.6(3) . . . . ?
N3 Cr2 N4 C46 -156.5(4) . . . . ?
Cl4 Cr2 N4 C46 112.8(4) . . . . ?
Cl2 Cr2 N4 C46 -61.3(4) . . . . ?
Cl3 Cr2 N4 C46 23.6(4) . . . . ?
N6 Cr3 N5 C95 -16.4(3) . . . . ?
Cl8 Cr3 N5 C95 76.4(3) . . . . ?
Cl5 Cr3 N5 C95 170.9(3) . . . . ?
Cl7 Cr3 N5 C95 -108.2(3) . . . . ?
N6 Cr3 N5 C88 160.9(4) . . . . ?
Cl8 Cr3 N5 C88 -106.4(4) . . . . ?
Cl5 Cr3 N5 C88 -11.9(4) . . . . ?
Cl7 Cr3 N5 C88 69.1(4) . . . . ?
N5 Cr3 N6 C96 15.9(3) . . . . ?
Cl8 Cr3 N6 C96 -75.1(3) . . . . ?
Cl6 Cr3 N6 C96 -163.8(3) . . . . ?
Cl7 Cr3 N6 C96 112.1(3) . . . . ?
N5 Cr3 N6 C102 -155.0(4) . . . . ?
Cl8 Cr3 N6 C102 114.0(3) . . . . ?
Cl6 Cr3 N6 C102 25.3(3) . . . . ?
Cl7 Cr3 N6 C102 -58.8(3) . . . . ?
N8 Cr4 N7 C69 10.2(3) . . . . ?
O2 Cr4 N7 C69 -81.4(3) . . . . ?
Cl5 Cr4 N7 C69 106.3(3) . . . . ?
Cl6 Cr4 N7 C69 -169.0(3) . . . . ?
N8 Cr4 N7 C62 -156.6(4) . . . . ?
O2 Cr4 N7 C62 111.8(4) . . . . ?
Cl5 Cr4 N7 C62 -60.5(4) . . . . ?
Cl6 Cr4 N7 C62 24.2(4) . . . . ?
N7 Cr4 N8 C70 -10.6(3) . . . . ?
O2 Cr4 N8 C70 82.4(3) . . . . ?
Cl5 Cr4 N8 C70 -104.8(3) . . . . ?
Cl7 Cr4 N8 C70 171.8(3) . . . . ?
N7 Cr4 N8 C76 160.9(4) . . . . ?
O2 Cr4 N8 C76 -106.1(4) . . . . ?
Cl5 Cr4 N8 C76 66.7(4) . . . . ?
Cl7 Cr4 N8 C76 -16.6(4) . . . . ?
N1 Cr1 O1 C56 -47.6(3) . . . . ?
N2 Cr1 O1 C56 33.5(4) . . . . ?
Cl1 Cr1 O1 C56 178.0(3) . . . . ?
Cl3 Cr1 O1 C56 129.7(3) . . . . ?
Cl2 Cr1 O1 C56 -143.6(3) . . . . ?
N1 Cr1 O1 C53 134.2(3) . . . . ?
N2 Cr1 O1 C53 -144.7(3) . . . . ?
Cl1 Cr1 O1 C53 -0.2(6) . . . . ?
Cl3 Cr1 O1 C53 -48.5(3) . . . . ?
Cl2 Cr1 O1 C53 38.2(3) . . . . ?
N7 Cr4 O2 C112 35.9(3) . . . . ?
N8 Cr4 O2 C112 -45.3(3) . . . . ?
Cl5 Cr4 O2 C112 173.7(4) . . . . ?
Cl7 Cr4 O2 C112 -142.3(3) . . . . ?
Cl6 Cr4 O2 C112 131.8(3) . . . . ?
N7 Cr4 O2 C109 -144.7(3) . . . . ?
N8 Cr4 O2 C109 134.1(3) . . . . ?
Cl5 Cr4 O2 C109 -6.9(7) . . . . ?
Cl7 Cr4 O2 C109 37.1(3) . . . . ?
Cl6 Cr4 O2 C109 -48.7(3) . . . . ?
C6 C1 C2 C3 1.4(8) . . . . ?
C7 C1 C2 C3 -179.2(5) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C3 C4 C5 C10 177.6(4) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
C7 C1 C6 C5 -179.4(4) . . . . ?
C2 C1 C6 N1 179.9(4) . . . . ?
C7 C1 C6 N1 0.5(7) . . . . ?
C4 C5 C6 C1 -1.2(7) . . . . ?
C10 C5 C6 C1 -177.6(4) . . . . ?
C4 C5 C6 N1 178.8(4) . . . . ?
C10 C5 C6 N1 2.5(7) . . . . ?
C13 N1 C6 C1 71.6(5) . . . . ?
Cr1 N1 C6 C1 -100.7(5) . . . . ?
C13 N1 C6 C5 -108.4(5) . . . . ?
Cr1 N1 C6 C5 79.3(5) . . . . ?
C6 C1 C7 C8 126.6(5) . . . . ?
C2 C1 C7 C8 -52.8(6) . . . . ?
C6 C1 C7 C9 -108.7(5) . . . . ?
C2 C1 C7 C9 71.9(6) . . . . ?
C4 C5 C10 C12 -81.7(5) . . . . ?
C6 C5 C10 C12 94.7(5) . . . . ?
C4 C5 C10 C11 41.9(6) . . . . ?
C6 C5 C10 C11 -141.8(5) . . . . ?
C6 N1 C13 C14 -163.3(4) . . . . ?
Cr1 N1 C13 C14 10.4(5) . . . . ?
C20 N2 C14 C13 162.5(4) . . . . ?
Cr1 N2 C14 C13 -9.9(5) . . . . ?
N1 C13 C14 N2 -0.3(6) . . . . ?
C20 C15 C16 C17 -1.2(7) . . . . ?
C21 C15 C16 C17 -176.1(4) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C17 C18 C19 C20 -1.2(7) . . . . ?
C17 C18 C19 C24 177.6(4) . . . . ?
C16 C15 C20 C19 0.6(7) . . . . ?
C21 C15 C20 C19 175.3(4) . . . . ?
C16 C15 C20 N2 -177.9(4) . . . . ?
C21 C15 C20 N2 -3.2(6) . . . . ?
C18 C19 C20 C15 0.6(6) . . . . ?
C24 C19 C20 C15 -178.2(4) . . . . ?
C18 C19 C20 N2 179.1(4) . . . . ?
C24 C19 C20 N2 0.3(6) . . . . ?
C14 N2 C20 C15 104.3(5) . . . . ?
Cr1 N2 C20 C15 -85.0(5) . . . . ?
C14 N2 C20 C19 -74.3(5) . . . . ?
Cr1 N2 C20 C19 96.5(5) . . . . ?
C16 C15 C21 C22 -45.9(6) . . . . ?
C20 C15 C21 C22 139.5(5) . . . . ?
C16 C15 C21 C23 79.1(5) . . . . ?
C20 C15 C21 C23 -95.5(5) . . . . ?
C18 C19 C24 C25 51.6(5) . . . . ?
C20 C19 C24 C25 -129.7(4) . . . . ?
C18 C19 C24 C26 -72.1(5) . . . . ?
C20 C19 C24 C26 106.6(5) . . . . ?
C32 C27 C28 C29 -1.7(7) . . . . ?
C33 C27 C28 C29 173.0(5) . . . . ?
C27 C28 C29 C30 -2.6(8) . . . . ?
C28 C29 C30 C31 3.1(8) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C29 C30 C31 C36 -174.5(5) . . . . ?
C30 C31 C32 C27 -5.1(7) . . . . ?
C36 C31 C32 C27 169.9(5) . . . . ?
C30 C31 C32 N3 173.5(4) . . . . ?
C36 C31 C32 N3 -11.6(7) . . . . ?
C28 C27 C32 C31 5.6(7) . . . . ?
C33 C27 C32 C31 -168.9(4) . . . . ?
C28 C27 C32 N3 -173.0(4) . . . . ?
C33 C27 C32 N3 12.5(7) . . . . ?
C39 N3 C32 C31 85.0(5) . . . . ?
Cr2 N3 C32 C31 -95.1(5) . . . . ?
C39 N3 C32 C27 -96.4(5) . . . . ?
Cr2 N3 C32 C27 83.5(5) . . . . ?
C28 C27 C33 C34 61.0(6) . . . . ?
C32 C27 C33 C34 -124.6(5) . . . . ?
C28 C27 C33 C35 -64.1(6) . . . . ?
C32 C27 C33 C35 110.3(5) . . . . ?
C32 C31 C36 C38 140.8(5) . . . . ?
C30 C31 C36 C38 -44.2(6) . . . . ?
C32 C31 C36 C37 -94.6(5) . . . . ?
C30 C31 C36 C37 80.4(6) . . . . ?
C32 N3 C39 C40 -164.9(4) . . . . ?
Cr2 N3 C39 C40 15.2(5) . . . . ?
C46 N4 C40 C39 160.5(4) . . . . ?
Cr2 N4 C40 C39 -14.2(5) . . . . ?
N3 C39 C40 N4 -0.6(6) . . . . ?
C46 C41 C42 C43 0.4(8) . . . . ?
C47 C41 C42 C43 -175.7(5) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C42 C43 C44 C45 -1.0(9) . . . . ?
C43 C44 C45 C46 1.0(8) . . . . ?
C43 C44 C45 C50 -179.9(5) . . . . ?
C42 C41 C46 C45 -0.4(7) . . . . ?
C47 C41 C46 C45 175.7(4) . . . . ?
C42 C41 C46 N4 178.4(4) . . . . ?
C47 C41 C46 N4 -5.5(7) . . . . ?
C44 C45 C46 C41 -0.3(7) . . . . ?
C50 C45 C46 C41 -179.4(4) . . . . ?
C44 C45 C46 N4 -179.1(4) . . . . ?
C50 C45 C46 N4 1.7(7) . . . . ?
C40 N4 C46 C41 107.9(5) . . . . ?
Cr2 N4 C46 C41 -78.6(5) . . . . ?
C40 N4 C46 C45 -73.3(5) . . . . ?
Cr2 N4 C46 C45 100.2(5) . . . . ?
C42 C41 C47 C48 93.2(5) . . . . ?
C46 C41 C47 C48 -82.8(5) . . . . ?
C42 C41 C47 C49 -31.9(6) . . . . ?
C46 C41 C47 C49 152.1(4) . . . . ?
C44 C45 C50 C52 45.6(6) . . . . ?
C46 C45 C50 C52 -135.3(5) . . . . ?
C44 C45 C50 C51 -77.5(6) . . . . ?
C46 C45 C50 C51 101.6(5) . . . . ?
C56 O1 C53 C54 -42.2(4) . . . . ?
Cr1 O1 C53 C54 136.3(3) . . . . ?
O1 C53 C54 C55 40.6(5) . . . . ?
C53 C54 C55 C56 -24.3(5) . . . . ?
C53 O1 C56 C55 26.4(4) . . . . ?
Cr1 O1 C56 C55 -152.0(3) . . . . ?
C54 C55 C56 O1 -0.9(5) . . . . ?
C62 C57 C58 C59 1.0(7) . . . . ?
C63 C57 C58 C59 -172.9(4) . . . . ?
C57 C58 C59 C60 -0.5(7) . . . . ?
C58 C59 C60 C61 -0.7(7) . . . . ?
C59 C60 C61 C62 1.3(7) . . . . ?
C59 C60 C61 C66 -178.6(4) . . . . ?
C60 C61 C62 C57 -0.7(7) . . . . ?
C66 C61 C62 C57 179.1(4) . . . . ?
C60 C61 C62 N7 179.7(4) . . . . ?
C66 C61 C62 N7 -0.4(6) . . . . ?
C58 C57 C62 C61 -0.4(7) . . . . ?
C63 C57 C62 C61 173.4(4) . . . . ?
C58 C57 C62 N7 179.2(4) . . . . ?
C63 C57 C62 N7 -7.1(6) . . . . ?
C69 N7 C62 C61 -66.7(5) . . . . ?
Cr4 N7 C62 C61 99.5(4) . . . . ?
C69 N7 C62 C57 113.7(5) . . . . ?
Cr4 N7 C62 C57 -80.1(5) . . . . ?
C58 C57 C63 C64 84.7(5) . . . . ?
C62 C57 C63 C64 -88.8(5) . . . . ?
C58 C57 C63 C65 -40.4(6) . . . . ?
C62 C57 C63 C65 146.1(4) . . . . ?
C62 C61 C66 C68 106.7(5) . . . . ?
C60 C61 C66 C68 -73.4(5) . . . . ?
C62 C61 C66 C67 -129.2(5) . . . . ?
C60 C61 C66 C67 50.7(6) . . . . ?
C62 N7 C69 C70 160.0(4) . . . . ?
Cr4 N7 C69 C70 -8.4(5) . . . . ?
C76 N8 C70 C69 -163.7(4) . . . . ?
Cr4 N8 C70 C69 9.3(5) . . . . ?
N7 C69 C70 N8 -0.7(6) . . . . ?
C76 C71 C72 C73 1.6(7) . . . . ?
C77 C71 C72 C73 177.8(5) . . . . ?
C71 C72 C73 C74 -0.1(8) . . . . ?
C72 C73 C74 C75 0.3(8) . . . . ?
C73 C74 C75 C76 -2.1(8) . . . . ?
C73 C74 C75 C80 178.5(5) . . . . ?
C74 C75 C76 C71 3.7(7) . . . . ?
C80 C75 C76 C71 -177.0(4) . . . . ?
C74 C75 C76 N8 -175.1(4) . . . . ?
C80 C75 C76 N8 4.2(7) . . . . ?
C72 C71 C76 C75 -3.5(7) . . . . ?
C77 C71 C76 C75 -179.5(4) . . . . ?
C72 C71 C76 N8 175.3(4) . . . . ?
C77 C71 C76 N8 -0.8(7) . . . . ?
C70 N8 C76 C75 70.9(5) . . . . ?
Cr4 N8 C76 C75 -100.3(5) . . . . ?
C70 N8 C76 C71 -107.8(5) . . . . ?
Cr4 N8 C76 C71 80.9(5) . . . . ?
C72 C71 C77 C79 45.9(6) . . . . ?
C76 C71 C77 C79 -138.0(5) . . . . ?
C72 C71 C77 C78 -76.0(5) . . . . ?
C76 C71 C77 C78 100.1(5) . . . . ?
C74 C75 C80 C82 67.7(6) . . . . ?
C76 C75 C80 C82 -111.7(5) . . . . ?
C74 C75 C80 C81 -57.3(6) . . . . ?
C76 C75 C80 C81 123.3(5) . . . . ?
C88 C83 C84 C85 -0.1(7) . . . . ?
C89 C83 C84 C85 -177.6(4) . . . . ?
C83 C84 C85 C86 0.3(8) . . . . ?
C84 C85 C86 C87 -0.6(8) . . . . ?
C85 C86 C87 C88 0.7(8) . . . . ?
C85 C86 C87 C92 178.2(5) . . . . ?
C84 C83 C88 C87 0.1(7) . . . . ?
C89 C83 C88 C87 177.6(4) . . . . ?
C84 C83 C88 N5 -179.5(4) . . . . ?
C89 C83 C88 N5 -2.0(6) . . . . ?
C86 C87 C88 C83 -0.4(7) . . . . ?
C92 C87 C88 C83 -177.9(5) . . . . ?
C86 C87 C88 N5 179.2(4) . . . . ?
C92 C87 C88 N5 1.7(7) . . . . ?
C95 N5 C88 C83 78.4(5) . . . . ?
Cr3 N5 C88 C83 -98.7(5) . . . . ?
C95 N5 C88 C87 -101.2(5) . . . . ?
Cr3 N5 C88 C87 81.7(5) . . . . ?
C84 C83 C89 C91 -47.2(6) . . . . ?
C88 C83 C89 C91 135.3(5) . . . . ?
C84 C83 C89 C90 77.9(6) . . . . ?
C88 C83 C89 C90 -99.6(5) . . . . ?
C86 C87 C92 C93 -76.2(7) . . . . ?
C88 C87 C92 C93 101.3(5) . . . . ?
C86 C87 C92 C94 48.1(7) . . . . ?
C88 C87 C92 C94 -134.4(5) . . . . ?
C88 N5 C95 C96 -163.2(4) . . . . ?
Cr3 N5 C95 C96 14.4(5) . . . . ?
C102 N6 C96 C95 158.5(4) . . . . ?
Cr3 N6 C96 C95 -12.9(5) . . . . ?
N5 C95 C96 N6 -1.1(6) . . . . ?
C102 C97 C98 C99 -1.8(7) . . . . ?
C103 C97 C98 C99 176.9(5) . . . . ?
C97 C98 C99 C100 -1.4(8) . . . . ?
C98 C99 C100 C101 1.5(8) . . . . ?
C99 C100 C101 C102 1.5(7) . . . . ?
C99 C100 C101 C106 -174.4(4) . . . . ?
C100 C101 C102 C97 -4.7(7) . . . . ?
C106 C101 C102 C97 171.2(4) . . . . ?
C100 C101 C102 N6 171.7(4) . . . . ?
C106 C101 C102 N6 -12.4(6) . . . . ?
C98 C97 C102 C101 4.8(7) . . . . ?
C103 C97 C102 C101 -173.8(4) . . . . ?
C98 C97 C102 N6 -171.6(4) . . . . ?
C103 C97 C102 N6 9.7(7) . . . . ?
C96 N6 C102 C101 112.3(5) . . . . ?
Cr3 N6 C102 C101 -77.7(5) . . . . ?
C96 N6 C102 C97 -71.2(6) . . . . ?
Cr3 N6 C102 C97 98.8(4) . . . . ?
C98 C97 C103 C105 42.5(6) . . . . ?
C102 C97 C103 C105 -138.9(5) . . . . ?
C98 C97 C103 C104 -82.2(5) . . . . ?
C102 C97 C103 C104 96.4(5) . . . . ?
C100 C101 C106 C108 -28.8(6) . . . . ?
C102 C101 C106 C108 155.4(4) . . . . ?
C100 C101 C106 C107 95.1(5) . . . . ?
C102 C101 C106 C107 -80.6(5) . . . . ?
C112 O2 C109 C110 -25.8(5) . . . . ?
Cr4 O2 C109 C110 154.7(3) . . . . ?
O2 C109 C110 C111 38.5(5) . . . . ?
C109 C110 C111 C112 -36.8(5) . . . . ?
C109 O2 C112 C111 2.4(5) . . . . ?
Cr4 O2 C112 C111 -178.1(3) . . . . ?
C110 C111 C112 O2 21.1(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 1.000 1414.7 227.9
2 0.500 0.000 0.500 1414.6 228.0
