#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:26:29 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/82/7128217.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_7128217
loop_
_publ_author_name
'Kurogi, Takashi'
'Irifune, Keiichi'
'Enoki, Takahiro'
'Takai, Kazuhiko'
_publ_section_title
;
 A trinuclear chromium(iii) chlorocarbyne.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5199
_journal_page_last               5202
_journal_paper_doi               10.1039/d1cc01514a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C25 H48 Cl7 Cr3 O6'
_chemical_formula_sum            'C25 H48 Cl7 Cr3 O6'
_chemical_formula_weight         848.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.951(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.107(3)
_cell_length_b                   18.184(5)
_cell_length_c                   19.257(5)
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3530.7(17)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56404
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.478
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/hexane'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0704P)²+6.8293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6940
_reflns_number_total             8088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01514a2.cif
_cod_data_source_block           Cr3CCl_monoclinic
_cod_depositor_comments
'Adding full bibliography for 7128214--7128217.cif.'
_cod_database_code               7128217
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.867
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.23945(7) 0.32142(4) 0.10986(4) 0.02927(19) Uani 1 1 d . . . . .
Cr2 Cr 0.06892(8) 0.24370(4) 0.22475(4) 0.0319(2) Uani 1 1 d . . . . .
Cr3 Cr 0.14506(8) 0.15316(4) 0.09068(4) 0.0318(2) Uani 1 1 d . . . . .
Cl1 Cl 0.22218(12) 0.34325(7) -0.00922(6) 0.0355(3) Uani 1 1 d . . . . .
Cl2 Cl 0.27809(11) 0.30419(7) 0.23347(6) 0.0331(3) Uani 1 1 d . . . . .
Cl3 Cl -0.04178(13) 0.35106(7) 0.24741(6) 0.0394(3) Uani 1 1 d . . . . .
Cl4 Cl 0.17868(12) 0.12876(6) 0.21168(6) 0.0337(3) Uani 1 1 d . . . . .
Cl5 Cl -0.05872(13) 0.09527(8) 0.08207(7) 0.0443(3) Uani 1 1 d . . . . .
Cl6 Cl 0.35955(11) 0.21136(6) 0.09361(6) 0.0311(2) Uani 1 1 d . . . . .
C1 C 0.0789(5) 0.2542(3) 0.1185(2) 0.0346(11) Uani 1 1 d . . . . .
Cl7 Cl -0.07011(13) 0.28700(9) 0.07473(7) 0.0461(3) Uani 1 1 d . . . . .
O1 O 0.4321(3) 0.38262(18) 0.11753(18) 0.0354(8) Uani 1 1 d . . . . .
C2 C 0.4631(5) 0.4466(3) 0.0764(3) 0.0412(12) Uani 1 1 d . . . . .
H2A H 0.405379 0.488529 0.086945 0.049 Uiso 1 1 calc R . . . .
H2B H 0.450375 0.435429 0.026024 0.049 Uiso 1 1 calc R . . . .
C3 C 0.6074(6) 0.4646(3) 0.0964(3) 0.0462(13) Uani 1 1 d . . . . .
H3A H 0.665044 0.448859 0.059591 0.055 Uiso 1 1 calc R . . . .
H3B H 0.619495 0.518054 0.104486 0.055 Uiso 1 1 calc R . . . .
C4 C 0.6382(6) 0.4217(3) 0.1627(3) 0.0542(15) Uani 1 1 d . . . . .
H4A H 0.733239 0.408118 0.168100 0.065 Uiso 1 1 calc R . . . .
H4B H 0.615087 0.450248 0.203890 0.065 Uiso 1 1 calc R . . . .
C5 C 0.5540(5) 0.3563(3) 0.1529(3) 0.0436(13) Uani 1 1 d . . . . .
H5A H 0.596746 0.319135 0.124225 0.052 Uiso 1 1 calc R . . . .
H5B H 0.536777 0.334047 0.198260 0.052 Uiso 1 1 calc R . . . .
O2 O 0.1566(3) 0.42392(18) 0.12603(16) 0.0341(7) Uani 1 1 d . . . . .
C6A C 0.182(2) 0.4670(12) 0.1905(11) 0.027(3) Uani 0.58(3) 1 d . U P A 1
H6AA H 0.272234 0.487995 0.194255 0.033 Uiso 0.58(3) 1 calc R . P A 1
H6AB H 0.167620 0.437316 0.232430 0.033 Uiso 0.58(3) 1 calc R . P A 1
C7A C 0.073(2) 0.5286(12) 0.1783(8) 0.037(3) Uani 0.58(3) 1 d . U P A 1
H7AA H -0.004428 0.517227 0.205582 0.044 Uiso 0.58(3) 1 calc R . P A 1
H7AB H 0.109181 0.576755 0.194086 0.044 Uiso 0.58(3) 1 calc R . P A 1
C8A C 0.0327(15) 0.5320(8) 0.1086(6) 0.040(3) Uani 0.58(3) 1 d . U P A 1
H8AA H 0.093965 0.562589 0.083002 0.048 Uiso 0.58(3) 1 calc R . P A 1
H8AB H -0.058159 0.552215 0.101416 0.048 Uiso 0.58(3) 1 calc R . P A 1
C9A C 0.0370(15) 0.4529(7) 0.0859(7) 0.037(3) Uani 0.58(3) 1 d . U P A 1
H9AA H -0.043766 0.426163 0.097630 0.045 Uiso 0.58(3) 1 calc R . P A 1
H9AB H 0.046259 0.449100 0.035128 0.045 Uiso 0.58(3) 1 calc R . P A 1
C6B C 0.192(4) 0.477(2) 0.1806(16) 0.038(5) Uani 0.42(3) 1 d . U P A 2
H6BA H 0.263608 0.509556 0.166232 0.046 Uiso 0.42(3) 1 calc R . P A 2
H6BB H 0.224051 0.451089 0.223831 0.046 Uiso 0.42(3) 1 calc R . P A 2
C7B C 0.069(3) 0.5214(18) 0.1929(11) 0.036(4) Uani 0.42(3) 1 d . U P A 2
H7BA H 0.089471 0.574075 0.201076 0.043 Uiso 0.42(3) 1 calc R . P A 2
H7BB H 0.020703 0.501675 0.231824 0.043 Uiso 0.42(3) 1 calc R . P A 2
C8B C -0.0128(19) 0.5072(11) 0.1159(8) 0.038(3) Uani 0.42(3) 1 d . U P A 2
H8BA H -0.092277 0.476409 0.121121 0.046 Uiso 0.42(3) 1 calc R . P A 2
H8BB H -0.040974 0.554447 0.094062 0.046 Uiso 0.42(3) 1 calc R . P A 2
C9B C 0.084(2) 0.4681(10) 0.0724(8) 0.033(3) Uani 0.42(3) 1 d . U P A 2
H9BA H 0.038251 0.436824 0.036195 0.039 Uiso 0.42(3) 1 calc R . P A 2
H9BB H 0.143316 0.503094 0.050256 0.039 Uiso 0.42(3) 1 calc R . P A 2
O3 O 0.0992(3) 0.2222(2) 0.33872(17) 0.0398(8) Uani 1 1 d . . . . .
C10 C 0.0065(6) 0.2419(3) 0.3902(3) 0.0497(14) Uani 1 1 d . . . . .
H10A H -0.078799 0.215675 0.380840 0.060 Uiso 1 1 calc R . . . .
H10B H -0.010722 0.295457 0.389426 0.060 Uiso 1 1 calc R . . . .
C11 C 0.0722(7) 0.2188(4) 0.4598(3) 0.0550(15) Uani 1 1 d . . . . .
H11A H 0.111013 0.261790 0.485360 0.066 Uiso 1 1 calc R . . . .
H11B H 0.007746 0.194607 0.488791 0.066 Uiso 1 1 calc R . . . .
C12 C 0.1777(6) 0.1664(4) 0.4417(3) 0.0534(15) Uani 1 1 d . . . . .
H12A H 0.142121 0.115940 0.434970 0.064 Uiso 1 1 calc R . . . .
H12B H 0.251923 0.165520 0.478073 0.064 Uiso 1 1 calc R . . . .
C13 C 0.2201(6) 0.1979(4) 0.3750(3) 0.0504(15) Uani 1 1 d . . . . .
H13A H 0.281887 0.239634 0.384057 0.061 Uiso 1 1 calc R . . . .
H13B H 0.264304 0.160143 0.347664 0.061 Uiso 1 1 calc R . . . .
O4 O -0.1055(3) 0.1867(2) 0.23226(19) 0.0397(8) Uani 1 1 d . . . . .
C14 C -0.2388(5) 0.2108(3) 0.2066(3) 0.0486(14) Uani 1 1 d . . . . .
H14A H -0.266425 0.254132 0.233134 0.058 Uiso 1 1 calc R . . . .
H14B H -0.239872 0.224252 0.156739 0.058 Uiso 1 1 calc R . . . .
C15 C -0.3283(7) 0.1486(4) 0.2163(5) 0.076(2) Uani 1 1 d . . . . .
H15A H -0.341730 0.119447 0.173028 0.092 Uiso 1 1 calc R . . . .
H15B H -0.415521 0.166094 0.230040 0.092 Uiso 1 1 calc R . . . .
C16 C -0.2597(6) 0.1038(4) 0.2733(4) 0.067(2) Uani 1 1 d . . . . .
H16A H -0.287821 0.051648 0.270240 0.080 Uiso 1 1 calc R . . . .
H16B H -0.277751 0.123294 0.319716 0.080 Uiso 1 1 calc R . . . .
C17 C -0.1144(5) 0.1120(3) 0.2597(3) 0.0466(13) Uani 1 1 d . . . . .
H17A H -0.057230 0.106182 0.303149 0.056 Uiso 1 1 calc R . . . .
H17B H -0.087987 0.075340 0.225236 0.056 Uiso 1 1 calc R . . . .
O5 O 0.2545(3) 0.04552(18) 0.08001(17) 0.0357(7) Uani 1 1 d . . . . .
C18 C 0.3898(5) 0.0338(3) 0.1058(3) 0.0465(13) Uani 1 1 d . . . . .
H18A H 0.399482 0.040019 0.156941 0.056 Uiso 1 1 calc R . . . .
H18B H 0.449518 0.069036 0.084252 0.056 Uiso 1 1 calc R . . . .
C19 C 0.4217(6) -0.0439(3) 0.0858(3) 0.0529(15) Uani 1 1 d . . . . .
H19A H 0.489796 -0.065481 0.119198 0.064 Uiso 1 1 calc R . . . .
H19B H 0.454140 -0.045776 0.038478 0.064 Uiso 1 1 calc R . . . .
C20 C 0.2904(6) -0.0842(4) 0.0883(4) 0.0585(16) Uani 1 1 d . . . . .
H20A H 0.272317 -0.114308 0.045876 0.070 Uiso 1 1 calc R . . . .
H20B H 0.291458 -0.116757 0.129527 0.070 Uiso 1 1 calc R . . . .
C21 C 0.1870(7) -0.0246(3) 0.0927(4) 0.0629(18) Uani 1 1 d . . . . .
H21A H 0.112842 -0.032596 0.057143 0.075 Uiso 1 1 calc R . . . .
H21B H 0.151190 -0.024449 0.139241 0.075 Uiso 1 1 calc R . . . .
O6 O 0.1375(3) 0.1591(2) -0.01569(17) 0.0373(8) Uani 1 1 d . . . . .
C22A C 0.035(3) 0.1886(16) -0.0614(17) 0.039(4) Uani 0.58(4) 1 d . U P B 1
H22A H 0.009239 0.238112 -0.045503 0.046 Uiso 0.58(4) 1 calc R . P B 1
H22B H -0.044594 0.156457 -0.062514 0.046 Uiso 0.58(4) 1 calc R . P B 1
C23A C 0.0880(16) 0.1932(11) -0.1338(7) 0.049(3) Uani 0.58(4) 1 d . U P B 1
H23A H 0.015583 0.192438 -0.171124 0.059 Uiso 0.58(4) 1 calc R . P B 1
H23B H 0.143331 0.237520 -0.138873 0.059 Uiso 0.58(4) 1 calc R . P B 1
C24A C 0.168(2) 0.1249(13) -0.1333(9) 0.048(3) Uani 0.58(4) 1 d . U P B 1
H24A H 0.230646 0.123770 -0.170805 0.057 Uiso 0.58(4) 1 calc R . P B 1
H24B H 0.113346 0.079759 -0.134844 0.057 Uiso 0.58(4) 1 calc R . P B 1
C25A C 0.246(2) 0.1407(14) -0.0530(12) 0.050(4) Uani 0.58(4) 1 d . U P B 1
H25A H 0.291718 0.096155 -0.033953 0.060 Uiso 0.58(4) 1 calc R . P B 1
H25B H 0.310237 0.181717 -0.053939 0.060 Uiso 0.58(4) 1 calc R . P B 1
C22B C 0.024(4) 0.190(3) -0.060(2) 0.045(6) Uani 0.42(4) 1 d . U P B 2
H22C H 0.020102 0.244014 -0.057676 0.055 Uiso 0.42(4) 1 calc R . P B 2
H22D H -0.062228 0.168905 -0.047728 0.055 Uiso 0.42(4) 1 calc R . P B 2
C23B C 0.061(2) 0.163(2) -0.1318(10) 0.054(5) Uani 0.42(4) 1 d . U P B 2
H23C H 0.079929 0.205357 -0.161791 0.065 Uiso 0.42(4) 1 calc R . P B 2
H23D H -0.012567 0.134218 -0.154948 0.065 Uiso 0.42(4) 1 calc R . P B 2
C24B C 0.187(3) 0.114(2) -0.1201(15) 0.052(5) Uani 0.42(4) 1 d . U P B 2
H24C H 0.163510 0.061678 -0.129290 0.063 Uiso 0.42(4) 1 calc R . P B 2
H24D H 0.254136 0.128696 -0.152374 0.063 Uiso 0.42(4) 1 calc R . P B 2
C25B C 0.228(3) 0.121(2) -0.0637(15) 0.051(5) Uani 0.42(4) 1 d . U P B 2
H25C H 0.312162 0.148996 -0.063659 0.061 Uiso 0.42(4) 1 calc R . P B 2
H25D H 0.250332 0.071474 -0.044329 0.061 Uiso 0.42(4) 1 calc R . P B 2
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'
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
Cl1 Cr1 Cl2 174.49(6) . . ?
Cl1 Cr1 Cl6 91.05(5) . . ?
Cl6 Cr1 Cl2 88.34(5) . . ?
C1 Cr1 Cl1 100.15(14) . . ?
C1 Cr1 Cl2 85.27(14) . . ?
C1 Cr1 Cl6 85.57(14) . . ?
C1 Cr1 O1 169.12(16) . . ?
C1 Cr1 O2 101.16(17) . . ?
O1 Cr1 Cl1 89.20(9) . . ?
O1 Cr1 Cl2 85.31(9) . . ?
O1 Cr1 Cl6 88.71(10) . . ?
O2 Cr1 Cl1 89.48(9) . . ?
O2 Cr1 Cl2 90.47(9) . . ?
O2 Cr1 Cl6 173.04(11) . . ?
O2 Cr1 O1 84.36(13) . . ?
Cl2 Cr2 Cl4 89.72(5) . . ?
Cl3 Cr2 Cl2 92.04(6) . . ?
Cl3 Cr2 Cl4 174.71(5) . . ?
C1 Cr2 Cl2 85.60(15) . . ?
C1 Cr2 Cl3 99.59(14) . . ?
C1 Cr2 Cl4 85.51(14) . . ?
C1 Cr2 O3 168.28(17) . . ?
O3 Cr2 Cl2 87.15(10) . . ?
O3 Cr2 Cl3 89.85(10) . . ?
O3 Cr2 Cl4 85.25(10) . . ?
O4 Cr2 Cl2 171.50(11) . . ?
O4 Cr2 Cl3 89.09(11) . . ?
O4 Cr2 Cl4 88.44(11) . . ?
O4 Cr2 C1 102.52(18) . . ?
O4 Cr2 O3 84.43(14) . . ?
Cl4 Cr3 Cl6 89.50(5) . . ?
Cl5 Cr3 Cl4 92.97(5) . . ?
Cl5 Cr3 Cl6 177.01(6) . . ?
C1 Cr3 Cl4 86.44(13) . . ?
C1 Cr3 Cl5 97.04(15) . . ?
C1 Cr3 Cl6 84.77(15) . . ?
C1 Cr3 O5 166.80(17) . . ?
C1 Cr3 O6 103.00(17) . . ?
O5 Cr3 Cl4 83.67(9) . . ?
O5 Cr3 Cl5 92.19(10) . . ?
O5 Cr3 Cl6 86.43(10) . . ?
O6 Cr3 Cl4 170.09(11) . . ?
O6 Cr3 Cl5 88.87(11) . . ?
O6 Cr3 Cl6 88.40(10) . . ?
O6 Cr3 O5 86.53(13) . . ?
Cr2 Cl2 Cr1 84.69(4) . . ?
Cr3 Cl4 Cr2 84.48(4) . . ?
Cr1 Cl6 Cr3 84.60(5) . . ?
Cr1 C1 Cr2 103.2(2) . . ?
Cr3 C1 Cr1 103.9(2) . . ?
Cr3 C1 Cr2 102.5(2) . . ?
Cl7 C1 Cr1 114.3(2) . . ?
Cl7 C1 Cr2 113.8(2) . . ?
Cl7 C1 Cr3 117.4(3) . . ?
C2 O1 Cr1 125.5(3) . . ?
C5 O1 Cr1 125.1(3) . . ?
C5 O1 C2 108.1(4) . . ?
O1 C2 C3 105.9(4) . . ?
C4 C3 C2 104.0(4) . . ?
C5 C4 C3 103.1(5) . . ?
O1 C5 C4 105.1(4) . . ?
C6A O2 Cr1 123.8(9) . . ?
C6A O2 C9A 109.6(10) . . ?
C9A O2 Cr1 124.2(5) . . ?
C6B O2 Cr1 128.4(13) . . ?
C6B O2 C9B 103.5(14) . . ?
C9B O2 Cr1 125.0(7) . . ?
O2 C6A C7A 100.0(15) . . ?
C8A C7A C6A 109.3(16) . . ?
C7A C8A C9A 103.3(13) . . ?
O2 C9A C8A 103.1(9) . . ?
O2 C6B C7B 108(3) . . ?
C6B C7B C8B 98(2) . . ?
C9B C8B C7B 105.4(17) . . ?
O2 C9B C8B 100.3(11) . . ?
C10 O3 Cr2 125.2(3) . . ?
C13 O3 Cr2 126.0(3) . . ?
C13 O3 C10 108.1(4) . . ?
O3 C10 C11 105.7(5) . . ?
C12 C11 C10 104.4(4) . . ?
C11 C12 C13 101.9(5) . . ?
O3 C13 C12 104.5(5) . . ?
C14 O4 Cr2 126.6(3) . . ?
C17 O4 Cr2 124.6(3) . . ?
C17 O4 C14 108.7(4) . . ?
C15 C14 O4 106.6(5) . . ?
C14 C15 C16 104.8(5) . . ?
C15 C16 C17 102.9(5) . . ?
O4 C17 C16 103.8(4) . . ?
C18 O5 Cr3 123.7(3) . . ?
C18 O5 C21 104.8(4) . . ?
C21 O5 Cr3 119.9(3) . . ?
O5 C18 C19 105.4(5) . . ?
C18 C19 C20 104.0(5) . . ?
C21 C20 C19 105.4(5) . . ?
O5 C21 C20 106.3(5) . . ?
C22A O6 Cr3 127.9(13) . . ?
C25A O6 Cr3 121.8(10) . . ?
C25A O6 C22A 109.9(16) . . ?
C22B O6 Cr3 124.6(18) . . ?
C22B O6 C25B 107(2) . . ?
C25B O6 Cr3 127.1(12) . . ?
O6 C22A C23A 107(2) . . ?
C24A C23A C22A 100.2(16) . . ?
C23A C24A C25A 94.7(16) . . ?
O6 C25A C24A 100.3(15) . . ?
O6 C22B C23B 100(3) . . ?
C22B C23B C24B 108(2) . . ?
C25B C24B C23B 108(3) . . ?
C24B C25B O6 116(3) . . ?
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 Cl1 2.3220(14) . ?
Cr1 Cl2 2.4060(14) . ?
Cr1 Cl6 2.3725(14) . ?
Cr1 C1 2.047(5) . ?
Cr1 O1 2.238(3) . ?
Cr1 O2 2.076(3) . ?
Cr2 Cl2 2.3788(15) . ?
Cr2 Cl3 2.3067(15) . ?
Cr2 Cl4 2.3876(15) . ?
Cr2 C1 2.065(5) . ?
Cr2 O3 2.229(3) . ?
Cr2 O4 2.058(4) . ?
Cr3 Cl4 2.3733(15) . ?
Cr3 Cl5 2.3088(16) . ?
Cr3 Cl6 2.4096(15) . ?
Cr3 C1 2.040(5) . ?
Cr3 O5 2.264(3) . ?
Cr3 O6 2.047(3) . ?
C1 Cl7 1.777(5) . ?
O1 C2 1.454(6) . ?
O1 C5 1.448(6) . ?
C2 C3 1.518(8) . ?
C3 C4 1.510(7) . ?
C4 C5 1.467(8) . ?
O2 C6A 1.47(2) . ?
O2 C9A 1.486(11) . ?
O2 C6B 1.45(4) . ?
O2 C9B 1.463(15) . ?
C6A C7A 1.58(4) . ?
C7A C8A 1.375(19) . ?
C8A C9A 1.505(19) . ?
C6B C7B 1.52(6) . ?
C7B C8B 1.67(3) . ?
C8B C9B 1.51(2) . ?
O3 C10 1.455(6) . ?
O3 C13 1.435(6) . ?
C10 C11 1.514(8) . ?
C11 C12 1.489(9) . ?
C12 C13 1.498(7) . ?
O4 C14 1.470(6) . ?
O4 C17 1.461(6) . ?
C14 C15 1.468(9) . ?
C15 C16 1.498(9) . ?
C16 C17 1.518(8) . ?
O5 C18 1.439(6) . ?
O5 C21 1.474(7) . ?
C18 C19 1.506(8) . ?
C19 C20 1.519(9) . ?
C20 C21 1.512(9) . ?
O6 C22A 1.42(3) . ?
O6 C25A 1.39(2) . ?
O6 C22B 1.49(4) . ?
O6 C25B 1.52(3) . ?
C22A C23A 1.53(3) . ?
C23A C24A 1.48(2) . ?
C24A C25A 1.71(4) . ?
C22B C23B 1.54(5) . ?
C23B C24B 1.56(3) . ?
C24B C25B 1.15(5) . ?
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
Cr1 O1 C2 C3 -175.9(3) . . . . ?
Cr1 O1 C5 C4 -163.2(4) . . . . ?
Cr1 O2 C6A C7A -168.9(11) . . . . ?
Cr1 O2 C9A C8A -170.7(10) . . . . ?
Cr1 O2 C6B C7B -151.9(16) . . . . ?
Cr1 O2 C9B C8B 148.5(12) . . . . ?
Cr2 O3 C10 C11 -178.0(4) . . . . ?
Cr2 O3 C13 C12 -160.2(4) . . . . ?
Cr2 O4 C14 C15 173.4(5) . . . . ?
Cr2 O4 C17 C16 164.4(4) . . . . ?
Cr3 O5 C18 C19 -178.6(3) . . . . ?
Cr3 O5 C21 C20 -174.5(4) . . . . ?
Cr3 O6 C22A C23A 169.5(11) . . . . ?
Cr3 O6 C25A C24A 159.9(8) . . . . ?
Cr3 O6 C22B C23B -167.5(16) . . . . ?
Cr3 O6 C25B C24B 159(2) . . . . ?
O1 C2 C3 C4 -15.2(6) . . . . ?
C2 O1 C5 C4 28.7(6) . . . . ?
C2 C3 C4 C5 32.1(6) . . . . ?
C3 C4 C5 O1 -37.5(6) . . . . ?
C5 O1 C2 C3 -7.9(6) . . . . ?
O2 C6A C7A C8A -19(2) . . . . ?
O2 C6B C7B C8B -23(3) . . . . ?
C6A O2 C9A C8A 26(2) . . . . ?
C6A C7A C8A C9A 36(2) . . . . ?
C7A C8A C9A O2 -38(2) . . . . ?
C9A O2 C6A C7A -6(2) . . . . ?
C6B O2 C9B C8B -50(3) . . . . ?
C6B C7B C8B C9B -8(3) . . . . ?
C7B C8B C9B O2 34(2) . . . . ?
C9B O2 C6B C7B 47(3) . . . . ?
O3 C10 C11 C12 -17.6(7) . . . . ?
C10 O3 C13 C12 28.9(6) . . . . ?
C10 C11 C12 C13 34.2(7) . . . . ?
C11 C12 C13 O3 -39.1(6) . . . . ?
C13 O3 C10 C11 -7.0(6) . . . . ?
O4 C14 C15 C16 23.7(8) . . . . ?
C14 O4 C17 C16 -19.9(6) . . . . ?
C14 C15 C16 C17 -35.4(8) . . . . ?
C15 C16 C17 O4 33.8(7) . . . . ?
C17 O4 C14 C15 -2.1(7) . . . . ?
O5 C18 C19 C20 -31.9(6) . . . . ?
C18 O5 C21 C20 -30.1(6) . . . . ?
C18 C19 C20 C21 12.9(7) . . . . ?
C19 C20 C21 O5 9.9(7) . . . . ?
C21 O5 C18 C19 38.7(6) . . . . ?
O6 C22A C23A C24A 37(2) . . . . ?
O6 C22B C23B C24B 5(4) . . . . ?
C22A O6 C25A C24A -26.5(19) . . . . ?
C22A C23A C24A C25A -47.7(19) . . . . ?
C23A C24A C25A O6 47.5(18) . . . . ?
C25A O6 C22A C23A -4(2) . . . . ?
C22B O6 C25B C24B -10(4) . . . . ?
C22B C23B C24B C25B -11(4) . . . . ?
C23B C24B C25B O6 13(4) . . . . ?
C25B O6 C22B C23B 1(3) . . . . ?
