#------------------------------------------------------------------------------
#$Date: 2021-06-05 19:26:29 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265871 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128216.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_7128216
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         'C34 H65 Cl13 Cr6 O9, 2(C4 H8 O1)'
_chemical_formula_sum            'C42 H81 Cl13 Cr6 O11'
_chemical_formula_weight         1534.91
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                110.075(4)
_cell_angle_beta                 97.234(2)
_cell_angle_gamma                110.542(4)
_cell_formula_units_Z            2
_cell_length_a                   14.106(5)
_cell_length_b                   16.474(6)
_cell_length_c                   16.918(6)
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     3319(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0681
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48530
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.690
_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    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/pentane'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         15150
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0835P)²+1.8529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12410
_reflns_number_total             15150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01514a2.cif
_cod_data_source_block           Cr6CCl_OH
_cod_depositor_comments
'Adding full bibliography for 7128214--7128217.cif.'
_cod_database_code               7128216
_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   0.970
_shelx_estimated_absorpt_t_min   0.863
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.26343(6) 0.82153(5) 0.53432(5) 0.02821(18) Uani 1 1 d . . . . .
Cr2 Cr 0.03626(6) 0.73664(5) 0.39709(5) 0.02544(17) Uani 1 1 d . . . . .
Cr3 Cr 0.24031(6) 0.78460(5) 0.33747(5) 0.02906(18) Uani 1 1 d . . . . .
Cr4 Cr 0.03496(6) 0.73069(5) 0.19858(5) 0.02481(17) Uani 1 1 d . . . . .
Cr5 Cr 0.10361(6) 0.77215(5) 0.03917(5) 0.02557(17) Uani 1 1 d . . . . .
Cr6 Cr 0.05373(6) 0.92348(5) 0.18798(5) 0.02554(17) Uani 1 1 d . . . . .
Cl1 Cl 0.19935(10) 0.72632(9) 0.60539(8) 0.0361(3) Uani 1 1 d . . . . .
Cl2 Cl 0.12237(9) 0.86962(8) 0.53501(7) 0.0299(2) Uani 1 1 d . . . . .
Cl3 Cl 0.32802(10) 0.92767(8) 0.46440(7) 0.0341(3) Uani 1 1 d . . . . .
Cl4 Cl 0.39009(10) 0.76005(10) 0.32890(8) 0.0399(3) Uani 1 1 d . . . . .
Cl5 Cl -0.06783(9) 0.61170(7) 0.25824(7) 0.0274(2) Uani 1 1 d . . . . .
Cl6 Cl 0.15057(9) 0.65707(8) 0.19914(7) 0.0316(3) Uani 1 1 d . . . . .
Cl7 Cl -0.03954(9) 0.64189(7) 0.04580(7) 0.0276(2) Uani 1 1 d . . . . .
Cl8 Cl 0.23919(10) 0.89229(8) 0.02928(8) 0.0346(3) Uani 1 1 d . . . . .
Cl9 Cl -0.01460(9) 0.84523(8) 0.03158(7) 0.0287(2) Uani 1 1 d . . . . .
Cl10 Cl 0.12234(10) 1.00475(8) 0.33990(7) 0.0311(3) Uani 1 1 d . . . . .
Cl11 Cl -0.08466(9) 0.80171(8) 0.20354(7) 0.0282(2) Uani 1 1 d . . . . .
C1 C 0.1750(4) 0.7205(3) 0.4120(3) 0.0283(10) Uani 1 1 d . . . . .
Cl12 Cl 0.16362(9) 0.60308(8) 0.38186(8) 0.0339(3) Uani 1 1 d . . . . .
C2 C 0.1295(4) 0.8366(3) 0.1711(3) 0.0264(9) Uani 1 1 d . . . . .
Cl13 Cl 0.26371(9) 0.89137(8) 0.23871(7) 0.0296(2) Uani 1 1 d . . . . .
O1 O 0.1046(2) 0.8068(2) 0.32804(19) 0.0253(7) Uani 1 1 d D . . . .
H1 H 0.105(4) 0.860(2) 0.341(4) 0.043(17) Uiso 1 1 d D . . . .
O2 O 0.3985(3) 0.8008(2) 0.5432(2) 0.0332(8) Uani 1 1 d . . . . .
C3 C 0.5023(4) 0.8752(4) 0.5587(4) 0.0428(13) Uani 1 1 d . . . . .
H3A H 0.529199 0.923053 0.620346 0.051 Uiso 1 1 calc R . . . .
H3B H 0.498825 0.907970 0.519770 0.051 Uiso 1 1 calc R . . . .
C4 C 0.5721(4) 0.8239(4) 0.5384(4) 0.0458(14) Uani 1 1 d . . . . .
H4A H 0.645347 0.864498 0.576248 0.055 Uiso 1 1 calc R . . . .
H4B H 0.572380 0.804326 0.476189 0.055 Uiso 1 1 calc R . . . .
C5 C 0.5217(5) 0.7378(5) 0.5578(5) 0.0583(17) Uani 1 1 d . . . . .
H5A H 0.541191 0.754751 0.621530 0.070 Uiso 1 1 calc R . . . .
H5B H 0.541553 0.686008 0.526882 0.070 Uiso 1 1 calc R . . . .
C6 C 0.4049(4) 0.7100(4) 0.5224(4) 0.0460(14) Uani 1 1 d . . . . .
H6A H 0.380025 0.670755 0.458337 0.055 Uiso 1 1 calc R . . . .
H6B H 0.362306 0.673895 0.551424 0.055 Uiso 1 1 calc R . . . .
O3 O 0.3545(3) 0.9433(2) 0.6607(2) 0.0365(8) Uani 1 1 d . . . . .
C7 C 0.3962(5) 1.0427(3) 0.6762(4) 0.0479(15) Uani 1 1 d . . . . .
H7A H 0.340413 1.057813 0.651685 0.057 Uiso 1 1 calc R . . . .
H7B H 0.454358 1.058500 0.649041 0.057 Uiso 1 1 calc R . . . .
C8 C 0.4359(5) 1.0974(4) 0.7745(4) 0.0537(16) Uani 1 1 d . . . . .
H8A H 0.378784 1.105878 0.799973 0.064 Uiso 1 1 calc R . . . .
H8B H 0.494464 1.160684 0.791776 0.064 Uiso 1 1 calc R . . . .
C9 C 0.4734(5) 1.0332(4) 0.8020(4) 0.0529(16) Uani 1 1 d . . . . .
H9A H 0.546494 1.046043 0.798867 0.064 Uiso 1 1 calc R . . . .
H9B H 0.470831 1.042759 0.862601 0.064 Uiso 1 1 calc R . . . .
C10 C 0.3982(4) 0.9339(4) 0.7378(3) 0.0382(12) Uani 1 1 d . . . . .
H10A H 0.435741 0.892383 0.722991 0.046 Uiso 1 1 calc R . . . .
H10B H 0.341677 0.906110 0.762565 0.046 Uiso 1 1 calc R . . . .
O4 O -0.0453(3) 0.6590(2) 0.4575(2) 0.0310(7) Uani 1 1 d . . . . .
C11 C -0.0713(5) 0.5596(3) 0.4377(4) 0.0394(12) Uani 1 1 d . . . . .
H11A H -0.006759 0.548935 0.447064 0.047 Uiso 0.64(2) 1 calc R . P A 1
H11B H -0.115086 0.518049 0.376397 0.047 Uiso 0.64(2) 1 calc R . P A 1
H11C H -0.019776 0.553519 0.478176 0.047 Uiso 0.36(2) 1 calc R . P A 2
H11D H -0.071788 0.525099 0.376731 0.047 Uiso 0.36(2) 1 calc R . P A 2
C12A C -0.1321(11) 0.5410(7) 0.5015(9) 0.047(3) Uani 0.64(2) 1 d . . P A 1
H12A H -0.191401 0.476750 0.473083 0.056 Uiso 0.64(2) 1 calc R . P A 1
H12B H -0.085584 0.544745 0.552809 0.056 Uiso 0.64(2) 1 calc R . P A 1
C12B C -0.186(2) 0.5187(12) 0.4504(17) 0.046(6) Uani 0.36(2) 1 d . . P A 2
H12C H -0.198106 0.465395 0.468300 0.055 Uiso 0.36(2) 1 calc R . P A 2
H12D H -0.242386 0.498781 0.397577 0.055 Uiso 0.36(2) 1 calc R . P A 2
C13 C -0.1721(5) 0.6147(4) 0.5291(4) 0.0503(15) Uani 1 1 d . . . . .
H13A H -0.186907 0.624792 0.586477 0.060 Uiso 0.64(2) 1 calc R . P A 1
H13B H -0.235953 0.599693 0.484821 0.060 Uiso 0.64(2) 1 calc R . P A 1
H13C H -0.236427 0.625461 0.518776 0.060 Uiso 0.36(2) 1 calc R . P A 2
H13D H -0.162309 0.608079 0.585138 0.060 Uiso 0.36(2) 1 calc R . P A 2
C14 C -0.0792(4) 0.6976(4) 0.5346(3) 0.0353(11) Uani 1 1 d . . . . .
H14A H -0.099131 0.749145 0.533125 0.042 Uiso 1 1 calc R . . . .
H14B H -0.022477 0.723202 0.589187 0.042 Uiso 1 1 calc R . . . .
O5 O -0.0936(2) 0.7824(2) 0.3950(2) 0.0285(7) Uani 1 1 d . . . . .
C15 C -0.2046(4) 0.7187(3) 0.3538(3) 0.0345(11) Uani 1 1 d . . . . .
H15A H -0.223618 0.661720 0.366769 0.041 Uiso 1 1 calc R . . . .
H15B H -0.221775 0.697714 0.289429 0.041 Uiso 1 1 calc R . . . .
C16 C -0.2618(4) 0.7771(4) 0.3931(4) 0.0414(12) Uani 1 1 d . . . . .
H16A H -0.269884 0.775748 0.450010 0.050 Uiso 1 1 calc R . . . .
H16B H -0.332339 0.753900 0.353121 0.050 Uiso 1 1 calc R . . . .
C17 C -0.1909(4) 0.8758(4) 0.4051(3) 0.0396(12) Uani 1 1 d . . . . .
H17A H -0.202992 0.925207 0.450246 0.048 Uiso 1 1 calc R . . . .
H17B H -0.201043 0.883188 0.349376 0.048 Uiso 1 1 calc R . . . .
C18 C -0.0825(4) 0.8804(3) 0.4345(3) 0.0332(11) Uani 1 1 d . . . . .
H18A H -0.030867 0.921436 0.414241 0.040 Uiso 1 1 calc R . . . .
H18B H -0.058196 0.906634 0.499216 0.040 Uiso 1 1 calc R . . . .
O6 O 0.1902(2) 0.6949(2) 0.0268(2) 0.0299(7) Uani 1 1 d . . . . .
C19 C 0.1460(4) 0.5909(3) -0.0201(3) 0.0316(11) Uani 1 1 d . . . . .
H19A H 0.091882 0.568324 -0.075526 0.038 Uiso 1 1 calc R . . . .
H19B H 0.113537 0.559576 0.016335 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2393(4) 0.5700(4) -0.0383(4) 0.0388(12) Uani 1 1 d . . . . .
H20A H 0.255959 0.579330 -0.090558 0.047 Uiso 1 1 calc R . . . .
H20B H 0.227127 0.504327 -0.046318 0.047 Uiso 1 1 calc R . . . .
C21 C 0.3261(4) 0.6447(4) 0.0460(4) 0.0415(13) Uani 1 1 d . . . . .
H21A H 0.321686 0.623527 0.094040 0.050 Uiso 1 1 calc R . . . .
H21B H 0.396839 0.657622 0.036635 0.050 Uiso 1 1 calc R . . . .
C22 C 0.3041(4) 0.7315(3) 0.0661(4) 0.0375(12) Uani 1 1 d . . . . .
H22A H 0.323166 0.768902 0.130244 0.045 Uiso 1 1 calc R . . . .
H22B H 0.344826 0.772847 0.040169 0.045 Uiso 1 1 calc R . . . .
O7 O 0.0442(3) 0.6954(2) -0.1028(2) 0.0330(8) Uani 1 1 d . . . . .
C23 C -0.0650(4) 0.6396(4) -0.1533(3) 0.0360(11) Uani 1 1 d . . . . .
H23A H -0.110223 0.669030 -0.127133 0.043 Uiso 1 1 calc R . . . .
H23B H -0.090332 0.573729 -0.157305 0.043 Uiso 1 1 calc R . . . .
C24 C -0.0646(5) 0.6402(4) -0.2415(3) 0.0462(14) Uani 1 1 d . . . . .
H24A H -0.063824 0.700151 -0.242504 0.055 Uiso 1 1 calc R . . . .
H24B H -0.126199 0.585313 -0.288021 0.055 Uiso 1 1 calc R . . . .
C25 C 0.0378(5) 0.6324(4) -0.2516(4) 0.0485(15) Uani 1 1 d . . . . .
H25A H 0.029147 0.565711 -0.269504 0.058 Uiso 1 1 calc R . . . .
H25B H 0.062883 0.655399 -0.295283 0.058 Uiso 1 1 calc R . . . .
C26 C 0.1120(4) 0.6951(4) -0.1619(3) 0.0404(12) Uani 1 1 d . . . . .
H26A H 0.162500 0.669241 -0.148387 0.048 Uiso 1 1 calc R . . . .
H26B H 0.151953 0.760389 -0.156729 0.048 Uiso 1 1 calc R . . . .
O8 O -0.0520(3) 0.9939(2) 0.1873(2) 0.0326(8) Uani 1 1 d . . . . .
C27 C -0.0323(5) 1.0857(4) 0.2528(4) 0.0427(13) Uani 1 1 d . . . . .
H27A H 0.022950 1.137337 0.245353 0.051 Uiso 0.62(3) 1 calc R . P B 1
H27B H -0.009368 1.089987 0.312417 0.051 Uiso 0.62(3) 1 calc R . P B 1
H27C H 0.042458 1.131115 0.269075 0.051 Uiso 0.38(3) 1 calc R . P B 2
H27D H -0.050316 1.080579 0.306126 0.051 Uiso 0.38(3) 1 calc R . P B 2
C28A C -0.1374(12) 1.0933(10) 0.2384(8) 0.047(4) Uani 0.62(3) 1 d . . P B 1
H28A H -0.174378 1.078879 0.281247 0.057 Uiso 0.62(3) 1 calc R . P B 1
H28B H -0.126273 1.158251 0.244665 0.057 Uiso 0.62(3) 1 calc R . P B 1
C28B C -0.1042(17) 1.1168(13) 0.2084(16) 0.047(6) Uani 0.38(3) 1 d . . P B 2
H28C H -0.125568 1.159816 0.251842 0.056 Uiso 0.38(3) 1 calc R . P B 2
H28D H -0.069636 1.149596 0.173684 0.056 Uiso 0.38(3) 1 calc R . P B 2
C29 C -0.1976(6) 1.0236(5) 0.1499(5) 0.071(2) Uani 1 1 d . . . . .
H29A H -0.185349 1.052671 0.107655 0.086 Uiso 0.62(3) 1 calc R . P B 1
H29B H -0.273943 0.997232 0.145052 0.086 Uiso 0.62(3) 1 calc R . P B 1
H29C H -0.254215 1.011552 0.179284 0.086 Uiso 0.38(3) 1 calc R . P B 2
H29D H -0.225955 1.025264 0.094234 0.086 Uiso 0.38(3) 1 calc R . P B 2
C30 C -0.1601(4) 0.9491(4) 0.1331(4) 0.0418(13) Uani 1 1 d . . . . .
H30A H -0.204156 0.898231 0.148372 0.050 Uiso 1 1 calc R . . . .
H30B H -0.163235 0.920540 0.070388 0.050 Uiso 1 1 calc R . . . .
O9 O 0.1572(3) 1.0373(2) 0.1749(2) 0.0291(7) Uani 1 1 d . . . . .
C31 C 0.2682(4) 1.0957(3) 0.2233(3) 0.0367(12) Uani 1 1 d . . . . .
H31A H 0.314297 1.074078 0.190300 0.044 Uiso 1 1 calc R . . . .
H31B H 0.283223 1.094368 0.281470 0.044 Uiso 1 1 calc R . . . .
C32 C 0.2829(6) 1.1942(4) 0.2322(4) 0.0609(18) Uani 1 1 d . . . . .
H32A H 0.357372 1.234570 0.239810 0.073 Uiso 1 1 calc R . . . .
H32B H 0.260155 1.226038 0.282377 0.073 Uiso 1 1 calc R . . . .
C33 C 0.2120(5) 1.1739(4) 0.1454(4) 0.0545(17) Uani 1 1 d . . . . .
H33A H 0.174320 1.215573 0.155058 0.065 Uiso 1 1 calc R . . . .
H33B H 0.254275 1.185498 0.104709 0.065 Uiso 1 1 calc R . . . .
C34 C 0.1351(4) 1.0711(3) 0.1085(3) 0.0348(11) Uani 1 1 d . . . . .
H34A H 0.061657 1.064777 0.097416 0.042 Uiso 1 1 calc R . . . .
H34B H 0.145089 1.034088 0.052777 0.042 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'
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'
O O 0.0106 0.0060 '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 93.05(5) . . ?
Cl1 Cr1 Cl3 177.00(6) . . ?
Cl2 Cr1 Cl3 84.60(5) . . ?
C1 Cr1 Cl1 95.36(14) . . ?
C1 Cr1 Cl2 85.53(14) . . ?
C1 Cr1 Cl3 86.32(14) . . ?
C1 Cr1 O2 100.99(17) . . ?
C1 Cr1 O3 172.69(16) . . ?
O2 Cr1 Cl1 91.43(10) . . ?
O2 Cr1 Cl2 171.72(10) . . ?
O2 Cr1 Cl3 90.68(10) . . ?
O2 Cr1 O3 83.51(14) . . ?
O3 Cr1 Cl1 90.25(10) . . ?
O3 Cr1 Cl2 89.51(10) . . ?
O3 Cr1 Cl3 87.87(10) . . ?
Cl5 Cr2 Cl2 172.12(5) . . ?
C1 Cr2 Cl2 85.28(13) . . ?
C1 Cr2 Cl5 102.47(13) . . ?
C1 Cr2 O5 169.41(15) . . ?
O1 Cr2 Cl2 94.90(10) . . ?
O1 Cr2 Cl5 84.98(10) . . ?
O1 Cr2 C1 81.27(16) . . ?
O1 Cr2 O4 174.69(14) . . ?
O1 Cr2 O5 94.07(13) . . ?
O4 Cr2 Cl2 89.37(10) . . ?
O4 Cr2 Cl5 90.36(10) . . ?
O4 Cr2 C1 102.27(17) . . ?
O4 Cr2 O5 83.09(13) . . ?
O5 Cr2 Cl2 85.66(9) . . ?
O5 Cr2 Cl5 86.49(9) . . ?
Cl4 Cr3 Cl3 93.78(6) . . ?
Cl4 Cr3 Cl6 89.34(5) . . ?
Cl6 Cr3 Cl3 170.81(5) . . ?
C1 Cr3 Cl3 88.66(14) . . ?
C1 Cr3 Cl4 106.02(14) . . ?
C1 Cr3 Cl6 98.79(14) . . ?
C1 Cr3 O1 80.97(16) . . ?
O1 Cr3 Cl3 90.26(9) . . ?
O1 Cr3 Cl4 171.98(10) . . ?
O1 Cr3 Cl6 85.64(9) . . ?
Cl6 Cr4 Cl5 82.93(5) . . ?
Cl6 Cr4 Cl7 91.18(5) . . ?
Cl6 Cr4 Cl11 176.92(5) . . ?
Cl7 Cr4 Cl5 101.87(5) . . ?
Cl7 Cr4 Cl11 90.49(5) . . ?
Cl11 Cr4 Cl5 94.19(5) . . ?
C2 Cr4 Cl5 171.18(13) . . ?
C2 Cr4 Cl6 95.80(14) . . ?
C2 Cr4 Cl7 86.87(13) . . ?
C2 Cr4 Cl11 86.88(14) . . ?
O1 Cr4 Cl5 79.41(9) . . ?
O1 Cr4 Cl6 86.85(10) . . ?
O1 Cr4 Cl7 177.51(10) . . ?
O1 Cr4 Cl11 91.55(10) . . ?
O1 Cr4 C2 91.82(15) . . ?
Cl8 Cr5 Cl7 178.36(5) . . ?
Cl8 Cr5 Cl9 92.96(6) . . ?
Cl9 Cr5 Cl7 87.85(5) . . ?
C2 Cr5 Cl7 85.01(13) . . ?
C2 Cr5 Cl8 96.49(13) . . ?
C2 Cr5 Cl9 84.71(14) . . ?
C2 Cr5 O7 169.01(16) . . ?
O6 Cr5 Cl7 89.02(10) . . ?
O6 Cr5 Cl8 89.97(10) . . ?
O6 Cr5 Cl9 171.20(10) . . ?
O6 Cr5 C2 103.21(17) . . ?
O6 Cr5 O7 84.01(13) . . ?
O7 Cr5 Cl7 86.86(9) . . ?
O7 Cr5 Cl8 91.74(10) . . ?
O7 Cr5 Cl9 87.61(10) . . ?
Cl10 Cr6 Cl9 178.01(5) . . ?
Cl10 Cr6 Cl11 90.54(5) . . ?
Cl11 Cr6 Cl9 91.15(5) . . ?
C2 Cr6 Cl9 84.55(13) . . ?
C2 Cr6 Cl10 96.62(13) . . ?
C2 Cr6 Cl11 86.32(13) . . ?
C2 Cr6 O8 169.49(15) . . ?
O8 Cr6 Cl9 87.37(9) . . ?
O8 Cr6 Cl10 91.65(9) . . ?
O8 Cr6 Cl11 87.13(10) . . ?
O9 Cr6 Cl9 88.59(10) . . ?
O9 Cr6 Cl10 89.58(9) . . ?
O9 Cr6 Cl11 171.42(11) . . ?
O9 Cr6 C2 102.19(16) . . ?
O9 Cr6 O8 84.29(13) . . ?
Cr2 Cl2 Cr1 85.16(5) . . ?
Cr3 Cl3 Cr1 81.89(5) . . ?
Cr2 Cl5 Cr4 84.13(5) . . ?
Cr3 Cl6 Cr4 83.34(5) . . ?
Cr4 Cl7 Cr5 83.44(4) . . ?
Cr5 Cl9 Cr6 84.85(4) . . ?
Cr4 Cl11 Cr6 83.75(5) . . ?
Cr1 C1 Cr2 103.7(2) . . ?
Cr3 C1 Cr1 100.9(2) . . ?
Cr3 C1 Cr2 98.8(2) . . ?
Cl12 C1 Cr1 119.1(3) . . ?
Cl12 C1 Cr2 116.8(2) . . ?
Cl12 C1 Cr3 114.5(2) . . ?
Cr4 C2 Cr5 103.16(19) . . ?
Cr4 C2 Cr6 102.2(2) . . ?
Cr5 C2 Cr6 104.9(2) . . ?
Cl13 C2 Cr4 111.9(2) . . ?
Cl13 C2 Cr5 117.4(2) . . ?
Cl13 C2 Cr6 115.5(2) . . ?
Cr2 O1 Cr3 98.78(14) . . ?
Cr4 O1 Cr2 111.31(14) . . ?
Cr4 O1 Cr3 99.88(14) . . ?
C3 O2 Cr1 123.4(3) . . ?
C6 O2 Cr1 126.3(3) . . ?
C6 O2 C3 109.7(4) . . ?
O2 C3 C4 105.2(4) . . ?
C3 C4 C5 103.2(5) . . ?
C4 C5 C6 101.6(5) . . ?
O2 C6 C5 103.9(4) . . ?
C7 O3 Cr1 126.2(3) . . ?
C7 O3 C10 109.7(4) . . ?
C10 O3 Cr1 123.3(3) . . ?
O3 C7 C8 105.4(4) . . ?
C7 C8 C9 102.0(5) . . ?
C10 C9 C8 104.8(5) . . ?
O3 C10 C9 105.6(4) . . ?
C11 O4 Cr2 126.8(3) . . ?
C11 O4 C14 107.9(3) . . ?
C14 O4 Cr2 125.1(3) . . ?
O4 C11 C12A 103.4(5) . . ?
O4 C11 C12B 104.9(7) . . ?
C13 C12A C11 107.0(7) . . ?
C11 C12B C13 96.9(12) . . ?
C12A C13 C14 99.1(6) . . ?
C14 C13 C12B 110.1(7) . . ?
O4 C14 C13 104.4(4) . . ?
C15 O5 Cr2 125.0(3) . . ?
C15 O5 C18 109.0(3) . . ?
C18 O5 Cr2 126.1(3) . . ?
O5 C15 C16 104.6(4) . . ?
C15 C16 C17 103.1(4) . . ?
C16 C17 C18 101.9(4) . . ?
O5 C18 C17 105.9(4) . . ?
C19 O6 Cr5 124.2(3) . . ?
C19 O6 C22 109.0(3) . . ?
C22 O6 Cr5 126.7(3) . . ?
O6 C19 C20 104.7(4) . . ?
C19 C20 C21 100.9(4) . . ?
C22 C21 C20 103.8(4) . . ?
O6 C22 C21 105.4(4) . . ?
C23 O7 Cr5 126.5(3) . . ?
C23 O7 C26 109.8(4) . . ?
C26 O7 Cr5 123.8(3) . . ?
O7 C23 C24 103.6(4) . . ?
C23 C24 C25 101.7(4) . . ?
C26 C25 C24 103.2(4) . . ?
O7 C26 C25 104.8(4) . . ?
C27 O8 Cr6 124.5(3) . . ?
C27 O8 C30 108.8(4) . . ?
C30 O8 Cr6 125.7(3) . . ?
O8 C27 C28A 105.2(5) . . ?
O8 C27 C28B 103.6(8) . . ?
C29 C28A C27 105.2(7) . . ?
C29 C28B C27 102.8(11) . . ?
C28A C29 C30 105.4(7) . . ?
C30 C29 C28B 106.9(8) . . ?
O8 C30 C29 106.9(5) . . ?
C31 O9 Cr6 128.0(3) . . ?
C31 O9 C34 106.5(3) . . ?
C34 O9 Cr6 125.4(3) . . ?
O9 C31 C32 102.9(4) . . ?
C31 C32 C33 103.0(5) . . ?
C34 C33 C32 106.3(4) . . ?
O9 C34 C33 105.6(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 Cl1 2.3013(14) . ?
Cr1 Cl2 2.3860(16) . ?
Cr1 Cl3 2.4209(14) . ?
Cr1 C1 2.034(5) . ?
Cr1 O2 2.046(3) . ?
Cr1 O3 2.191(3) . ?
Cr2 Cl2 2.3725(14) . ?
Cr2 Cl5 2.3668(14) . ?
Cr2 C1 2.061(5) . ?
Cr2 O1 2.015(3) . ?
Cr2 O4 2.041(3) . ?
Cr2 O5 2.213(3) . ?
Cr3 Cl3 2.3467(15) . ?
Cr3 Cl4 2.2988(17) . ?
Cr3 Cl6 2.3463(14) . ?
Cr3 C1 2.020(5) . ?
Cr3 O1 2.068(3) . ?
Cr4 Cl5 2.5876(14) . ?
Cr4 Cl6 2.3499(16) . ?
Cr4 Cl7 2.3593(14) . ?
Cr4 Cl11 2.3616(15) . ?
Cr4 C2 2.028(4) . ?
Cr4 O1 2.011(3) . ?
Cr5 Cl7 2.4240(14) . ?
Cr5 Cl8 2.2922(14) . ?
Cr5 Cl9 2.3890(15) . ?
Cr5 C2 2.035(4) . ?
Cr5 O6 2.033(3) . ?
Cr5 O7 2.176(3) . ?
Cr6 Cl9 2.3949(15) . ?
Cr6 Cl10 2.3317(15) . ?
Cr6 Cl11 2.3765(14) . ?
Cr6 C2 2.036(5) . ?
Cr6 O8 2.188(3) . ?
Cr6 O9 2.034(3) . ?
C1 Cl12 1.764(5) . ?
C2 Cl13 1.804(5) . ?
O2 C3 1.462(6) . ?
O2 C6 1.454(6) . ?
C3 C4 1.507(8) . ?
C4 C5 1.515(9) . ?
C5 C6 1.521(8) . ?
O3 C7 1.444(6) . ?
O3 C10 1.453(6) . ?
C7 C8 1.507(7) . ?
C8 C9 1.510(9) . ?
C9 C10 1.501(8) . ?
O4 C11 1.450(5) . ?
O4 C14 1.461(5) . ?
C11 C12A 1.506(10) . ?
C11 C12B 1.59(2) . ?
C12A C13 1.472(12) . ?
C12B C13 1.61(2) . ?
C13 C14 1.488(7) . ?
O5 C15 1.452(5) . ?
O5 C18 1.461(5) . ?
C15 C16 1.504(7) . ?
C16 C17 1.505(7) . ?
C17 C18 1.514(7) . ?
O6 C19 1.465(5) . ?
O6 C22 1.470(6) . ?
C19 C20 1.515(7) . ?
C20 C21 1.531(7) . ?
C21 C22 1.504(7) . ?
O7 C23 1.444(6) . ?
O7 C26 1.467(6) . ?
C23 C24 1.496(7) . ?
C24 C25 1.520(8) . ?
C25 C26 1.493(7) . ?
O8 C27 1.439(6) . ?
O8 C30 1.450(6) . ?
C27 C28A 1.527(13) . ?
C27 C28B 1.513(18) . ?
C28A C29 1.448(12) . ?
C28B C29 1.51(2) . ?
C29 C30 1.455(8) . ?
O9 C31 1.458(6) . ?
O9 C34 1.461(5) . ?
C31 C32 1.511(7) . ?
C32 C33 1.525(8) . ?
C33 C34 1.500(7) . ?
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 O2 C3 C4 -166.5(3) . . . . ?
Cr1 O2 C6 C5 -168.8(4) . . . . ?
Cr1 O3 C7 C8 170.8(4) . . . . ?
Cr1 O3 C10 C9 167.6(4) . . . . ?
Cr2 O4 C11 C12A -179.4(7) . . . . ?
Cr2 O4 C11 C12B -143.3(11) . . . . ?
Cr2 O4 C14 C13 154.7(4) . . . . ?
Cr2 O5 C15 C16 162.8(3) . . . . ?
Cr2 O5 C18 C17 172.6(3) . . . . ?
Cr5 O6 C19 C20 161.3(3) . . . . ?
Cr5 O6 C22 C21 173.5(3) . . . . ?
Cr5 O7 C23 C24 155.9(3) . . . . ?
Cr5 O7 C26 C25 178.9(3) . . . . ?
Cr6 O8 C27 C28A -166.0(8) . . . . ?
Cr6 O8 C27 C28B 161.2(12) . . . . ?
Cr6 O8 C30 C29 -176.3(4) . . . . ?
Cr6 O9 C31 C32 -144.5(4) . . . . ?
Cr6 O9 C34 C33 157.1(4) . . . . ?
O2 C3 C4 C5 -27.9(6) . . . . ?
C3 O2 C6 C5 20.0(6) . . . . ?
C3 C4 C5 C6 39.4(6) . . . . ?
C4 C5 C6 O2 -36.5(6) . . . . ?
C6 O2 C3 C4 5.0(6) . . . . ?
O3 C7 C8 C9 33.2(6) . . . . ?
C7 O3 C10 C9 -2.1(6) . . . . ?
C7 C8 C9 C10 -34.3(6) . . . . ?
C8 C9 C10 O3 23.1(6) . . . . ?
C10 O3 C7 C8 -19.8(6) . . . . ?
O4 C11 C12A C13 21.2(11) . . . . ?
O4 C11 C12B C13 -33.4(14) . . . . ?
C11 O4 C14 C13 -30.4(5) . . . . ?
C11 C12A C13 C14 -38.6(10) . . . . ?
C11 C12B C13 C14 15.7(15) . . . . ?
C12A C13 C14 O4 41.6(8) . . . . ?
C12B C13 C14 O4 7.1(12) . . . . ?
C14 O4 C11 C12A 5.9(8) . . . . ?
C14 O4 C11 C12B 42.0(12) . . . . ?
O5 C15 C16 C17 35.0(5) . . . . ?
C15 O5 C18 C17 -7.5(5) . . . . ?
C15 C16 C17 C18 -38.9(5) . . . . ?
C16 C17 C18 O5 28.8(5) . . . . ?
C18 O5 C15 C16 -17.1(5) . . . . ?
O6 C19 C20 C21 37.1(5) . . . . ?
C19 O6 C22 C21 -3.6(5) . . . . ?
C19 C20 C21 C22 -39.2(5) . . . . ?
C20 C21 C22 O6 27.0(5) . . . . ?
C22 O6 C19 C20 -21.6(5) . . . . ?
O7 C23 C24 C25 38.3(5) . . . . ?
C23 O7 C26 C25 -2.2(5) . . . . ?
C23 C24 C25 C26 -39.8(5) . . . . ?
C24 C25 C26 O7 26.1(5) . . . . ?
C26 O7 C23 C24 -23.0(5) . . . . ?
O8 C27 C28A C29 -19.4(13) . . . . ?
O8 C27 C28B C29 32.6(18) . . . . ?
C27 O8 C30 C29 15.3(7) . . . . ?
C27 C28A C29 C30 28.7(14) . . . . ?
C27 C28B C29 C30 -24.0(19) . . . . ?
C28A C29 C30 O8 -27.6(11) . . . . ?
C28B C29 C30 O8 6.3(14) . . . . ?
C30 O8 C27 C28A 2.6(9) . . . . ?
C30 O8 C27 C28B -30.3(13) . . . . ?
O9 C31 C32 C33 -36.1(6) . . . . ?
C31 O9 C34 C33 -27.4(6) . . . . ?
C31 C32 C33 C34 19.8(7) . . . . ?
C32 C33 C34 O9 3.8(7) . . . . ?
C34 O9 C31 C32 40.1(5) . . . . ?
