#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:41:00 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706301.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_7706301
loop_
_publ_author_name
'Lamprecht, Zandria'
'Malan, Frederick P.'
'Fernández, Israel'
'Lotz, Simon'
'Bezuidenhout, Daniela I.'
_publ_section_title
;
 Chelated Fischer carbene complexes of annulated thiophenes: synthesis,
 structure and electrochemistry.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15339
_journal_page_last               15354
_journal_paper_doi               10.1039/d0dt03298k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30.85 H22.85 Cr2 O12 S3'
_chemical_formula_weight         785.75
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-12 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.964(4)
_cell_angle_beta                 99.888(4)
_cell_angle_gamma                103.629(4)
_cell_formula_units_Z            4
_cell_length_a                   10.7421(13)
_cell_length_b                   16.0557(18)
_cell_length_c                   21.988(3)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.25
_cell_volume                     3507.1(8)
_computing_cell_refinement       'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_data_collection       'APEX III (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0438
_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       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108937
_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         26.372
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.8793.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.244
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         14354
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0706
_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)+(0.0422P)²+22.9566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10935
_reflns_number_total             14354
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03298k2.cif
_cod_data_source_block           mo_ZL334F4_0m_a
_cod_original_cell_volume        3507.1(7)
_cod_database_code               7706301
_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.
;
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 0.63433(8) 0.26235(5) 0.45072(4) 0.01660(18) Uani 1 1 d . . . . .
Cr2 Cr 0.82489(7) 0.92297(5) 0.34908(4) 0.01435(17) Uani 1 1 d . . . . .
Cr3 Cr 0.16812(8) 0.05666(5) 0.16277(4) 0.01975(19) Uani 1 1 d . . . . .
Cr4 Cr 0.36804(8) 0.71972(6) 0.06587(4) 0.0246(2) Uani 1 1 d . . . . .
S1 S 0.42377(13) 0.47122(9) 0.41067(8) 0.0301(3) Uani 1 1 d . . . . .
S2 S 0.80419(12) 0.58748(8) 0.39081(7) 0.0213(3) Uani 1 1 d . . . . .
S3 S 0.48871(12) 0.70123(8) 0.37100(7) 0.0249(3) Uani 1 1 d . . . . .
S4 S -0.04467(13) 0.26151(9) 0.11572(7) 0.0234(3) Uani 1 1 d . . . . .
S5 S 0.33741(14) 0.37755(10) 0.09803(9) 0.0371(4) Uani 1 1 d . . . . .
S6 S 0.02959(13) 0.49866(9) 0.08872(7) 0.0270(3) Uani 1 1 d . . . . .
O1 O 0.7438(4) 0.3954(2) 0.58045(19) 0.0289(9) Uani 1 1 d . . . . .
O2 O 0.5121(4) 0.1066(3) 0.4999(2) 0.0355(10) Uani 1 1 d . . . . .
O3 O 0.8514(4) 0.1748(3) 0.4768(2) 0.0353(10) Uani 1 1 d . . . . .
O4 O 0.5488(5) 0.1759(3) 0.3073(2) 0.0429(11) Uani 1 1 d . . . . .
O5 O 0.8447(4) 0.4070(3) 0.4193(2) 0.0357(10) Uani 1 1 d . . . . .
O6 O 0.3560(3) 0.2980(2) 0.44210(18) 0.0214(8) Uani 1 1 d . . . . .
O7 O 0.8457(4) 0.9815(3) 0.4926(2) 0.0339(9) Uani 1 1 d . . . . .
O8 O 0.8020(4) 1.0983(2) 0.3249(2) 0.0323(9) Uani 1 1 d . . . . .
O9 O 1.1014(4) 1.0245(2) 0.3484(2) 0.0309(9) Uani 1 1 d . . . . .
O10 O 0.7485(4) 0.8184(3) 0.2098(2) 0.0359(10) Uani 1 1 d . . . . .
O11 O 0.5259(3) 0.8827(2) 0.35162(16) 0.0169(7) Uani 1 1 d . . . . .
O12 O 0.9495(3) 0.7672(2) 0.36173(19) 0.0243(8) Uani 1 1 d . . . . .
O13 O 0.2441(5) 0.1849(3) 0.2952(2) 0.0465(12) Uani 1 1 d . . . . .
O14 O 0.0510(4) -0.1014(3) 0.21056(19) 0.0306(9) Uani 1 1 d . . . . .
O15 O 0.3888(4) -0.0266(3) 0.1939(2) 0.0345(10) Uani 1 1 d . . . . .
O16 O 0.1025(5) -0.0402(3) 0.0210(2) 0.0420(11) Uani 1 1 d . . . . .
O17 O -0.1136(3) 0.0869(2) 0.14627(18) 0.0248(8) Uani 1 1 d . . . . .
O18 O 0.3757(4) 0.1952(2) 0.1241(2) 0.0287(9) Uani 1 1 d . . . . .
O19 O 0.4337(6) 0.7797(4) 0.2116(3) 0.0600(14) Uani 1 1 d . . . . .
O20 O 0.3490(4) 0.8979(3) 0.0453(2) 0.0373(10) Uani 1 1 d . . . . .
O21 O 0.2532(5) 0.6295(3) -0.0748(2) 0.0499(12) Uani 1 1 d . . . . .
O22 O 0.6349(4) 0.8103(3) 0.0469(2) 0.0434(11) Uani 1 1 d . . . . .
O23 O 0.0709(4) 0.6825(2) 0.07297(19) 0.0273(8) Uani 1 1 d . . . . .
O24 O 0.4917(4) 0.5646(3) 0.0825(3) 0.0497(13) Uani 1 1 d . . . . .
C1 C 0.7001(5) 0.3434(3) 0.5331(3) 0.0223(11) Uani 1 1 d . . . . .
C2 C 0.5493(5) 0.1653(3) 0.4802(3) 0.0222(11) Uani 1 1 d . . . . .
C3 C 0.7742(5) 0.2110(3) 0.4646(3) 0.0212(11) Uani 1 1 d . . . . .
C4 C 0.5782(5) 0.2046(3) 0.3604(3) 0.0250(12) Uani 1 1 d . . . . .
C5 C 0.7268(5) 0.3705(3) 0.4256(2) 0.0173(10) Uani 1 1 d . . . . .
C6 C 0.9474(7) 0.3627(5) 0.4307(5) 0.069(3) Uani 1 1 d . . . . .
H6A H 0.932240 0.309536 0.395147 0.083 Uiso 0.693(11) 1 calc R U P A 1
H6B H 0.948995 0.344253 0.471026 0.083 Uiso 0.693(11) 1 calc R U P A 1
H6C H 0.909629 0.297870 0.422895 0.083 Uiso 0.307(11) 1 calc R U P A 2
H6D H 1.002747 0.387146 0.474738 0.083 Uiso 0.307(11) 1 calc R U P A 2
C8 C 0.4796(5) 0.3153(3) 0.4384(2) 0.0183(10) Uani 1 1 d . . . . .
C9 C 0.2933(5) 0.2152(3) 0.4556(3) 0.0223(11) Uani 1 1 d . . . . .
H9A H 0.336149 0.213351 0.498773 0.027 Uiso 1 1 calc R U . . .
H9B H 0.300644 0.163989 0.423922 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1511(5) 0.2115(4) 0.4520(3) 0.0270(12) Uani 1 1 d . . . . .
H10A H 0.110222 0.214387 0.409360 0.040 Uiso 1 1 calc R U . . .
H10B H 0.145114 0.261847 0.484173 0.040 Uiso 1 1 calc R U . . .
H10C H 0.105191 0.155930 0.460127 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5184(5) 0.3994(3) 0.4225(3) 0.0198(11) Uani 1 1 d . . . . .
C12 C 0.6460(5) 0.4298(3) 0.4160(2) 0.0186(10) Uani 1 1 d . . . . .
C13 C 0.6680(5) 0.5142(3) 0.4028(3) 0.0216(11) Uani 1 1 d . . . . .
C14 C 0.5564(5) 0.5443(3) 0.3981(3) 0.0258(12) Uani 1 1 d . . . . .
C15 C 0.5814(5) 0.6286(3) 0.3840(3) 0.0225(11) Uani 1 1 d . . . . .
C16 C 0.7113(5) 0.6601(3) 0.3798(3) 0.0197(11) Uani 1 1 d . . . . .
C17 C 0.7377(5) 0.7452(3) 0.3680(2) 0.0177(10) Uani 1 1 d . . . . .
C18 C 0.6253(5) 0.7750(3) 0.3620(2) 0.0186(10) Uani 1 1 d . . . . .
C19 C 0.8547(5) 0.8071(3) 0.3615(2) 0.0175(10) Uani 1 1 d . . . . .
C20 C 1.0773(5) 0.8132(4) 0.3529(3) 0.0325(14) Uani 1 1 d . . . . .
H20A H 1.125563 0.862000 0.391369 0.039 Uiso 1 1 calc R U . . .
H20B H 1.065218 0.838716 0.315726 0.039 Uiso 1 1 calc R U . . .
C21 C 1.1515(8) 0.7468(6) 0.3421(6) 0.091(4) Uani 1 1 d . . . . .
H21A H 1.110820 0.704485 0.300296 0.136 Uiso 1 1 calc R U . . .
H21B H 1.150001 0.715024 0.375641 0.136 Uiso 1 1 calc R U . . .
H21C H 1.242873 0.776846 0.343190 0.136 Uiso 1 1 calc R U . . .
C22 C 0.6385(4) 0.8625(3) 0.3522(2) 0.0122(9) Uani 1 1 d . . . . .
C23 C 0.5181(5) 0.9694(3) 0.3444(3) 0.0211(11) Uani 1 1 d . . . . .
H23A H 0.538843 0.978111 0.303639 0.025 Uiso 1 1 calc R U . . .
H23B H 0.580903 1.016925 0.380064 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3777(5) 0.9707(4) 0.3451(3) 0.0302(13) Uani 1 1 d . . . . .
H24A H 0.316982 0.924258 0.308913 0.045 Uiso 1 1 calc R U . . .
H24B H 0.367383 1.028711 0.341608 0.045 Uiso 1 1 calc R U . . .
H24C H 0.357845 0.960020 0.385139 0.045 Uiso 1 1 calc R U . . .
C25 C 0.8436(5) 0.9625(3) 0.4398(3) 0.0209(11) Uani 1 1 d . . . . .
C26 C 0.8019(5) 1.0301(3) 0.3345(3) 0.0218(11) Uani 1 1 d . . . . .
C27 C 1.0000(5) 0.9819(3) 0.3491(3) 0.0201(11) Uani 1 1 d . . . . .
C28 C 0.7785(5) 0.8600(3) 0.2613(3) 0.0214(11) Uani 1 1 d . . . . .
C29 C 0.2158(5) 0.1357(4) 0.2464(3) 0.0283(12) Uani 1 1 d . . . . .
C30 C 0.0861(5) -0.0403(4) 0.1914(3) 0.0234(11) Uani 1 1 d . . . . .
C31 C 0.3111(5) 0.0108(4) 0.1817(3) 0.0246(11) Uani 1 1 d . . . . .
C32 C 0.1255(5) -0.0057(4) 0.0740(3) 0.0276(12) Uani 1 1 d . . . . .
C33 C 0.0121(5) 0.1072(3) 0.1443(3) 0.0222(11) Uani 1 1 d . . . . .
C34 C -0.1724(5) 0.0068(4) 0.1632(3) 0.0267(12) Uani 1 1 d . . . . .
H34A H -0.127469 0.008447 0.206871 0.032 Uiso 1 1 calc R U . . .
H34B H -0.164432 -0.045756 0.132995 0.032 Uiso 1 1 calc R U . . .
C35 C -0.3155(5) 0.0018(4) 0.1599(3) 0.0375(15) Uani 1 1 d . . . . .
H35A H -0.357800 0.002853 0.117014 0.056 Uiso 1 1 calc R U . . .
H35B H -0.321989 0.052625 0.191435 0.056 Uiso 1 1 calc R U . . .
H35C H -0.359549 -0.053357 0.169214 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2588(5) 0.1625(3) 0.1340(3) 0.0217(11) Uani 1 1 d . . . . .
C37 C 0.4761(6) 0.1486(4) 0.1329(3) 0.0374(15) Uani 1 1 d . . . . .
H37A H 0.442468 0.086683 0.106255 0.045 Uiso 1 1 calc R U . . .
H37B H 0.500404 0.147636 0.178240 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5913(7) 0.1966(5) 0.1138(4) 0.054(2) Uani 1 1 d . . . . .
H38A H 0.565428 0.198659 0.069248 0.081 Uiso 1 1 calc R U . . .
H38B H 0.659925 0.165936 0.117874 0.081 Uiso 1 1 calc R U . . .
H38C H 0.625395 0.257221 0.141400 0.081 Uiso 1 1 calc R U . . .
C39 C 0.0498(5) 0.1902(3) 0.1278(2) 0.0215(11) Uani 1 1 d . . . . .
C40 C 0.1776(5) 0.2197(3) 0.1220(3) 0.0234(11) Uani 1 1 d . . . . .
C41 C 0.2005(5) 0.3034(4) 0.1083(3) 0.0253(12) Uani 1 1 d . . . . .
C42 C 0.0904(5) 0.3355(3) 0.1040(3) 0.0238(11) Uani 1 1 d . . . . .
C43 C 0.1167(5) 0.4210(4) 0.0938(3) 0.0262(12) Uani 1 1 d . . . . .
C44 C 0.2476(5) 0.4527(4) 0.0892(3) 0.0321(14) Uani 1 1 d . . . . .
C45 C 0.2766(5) 0.5406(4) 0.0821(3) 0.0309(13) Uani 1 1 d . . . . .
C46 C 0.1674(5) 0.5730(3) 0.0806(3) 0.0261(12) Uani 1 1 d . . . . .
C47 C 0.1850(6) 0.6627(4) 0.0740(3) 0.0271(12) Uani 1 1 d . . . . .
C48 C 0.3955(5) 0.6027(4) 0.0779(3) 0.0309(13) Uani 1 1 d . . . . .
C49 C 0.6249(6) 0.6161(5) 0.0828(5) 0.060(2) Uani 1 1 d . . . . .
H49A H 0.623848 0.636373 0.043175 0.072 Uiso 0.693(11) 1 calc R U P A 1
H49B H 0.656975 0.668838 0.119835 0.072 Uiso 0.693(11) 1 calc R U P A 1
H49C H 0.633252 0.680433 0.091735 0.072 Uiso 0.307(11) 1 calc R U P A 2
H49D H 0.648675 0.596488 0.041671 0.072 Uiso 0.307(11) 1 calc R U P A 2
C51 C 0.0630(5) 0.7688(3) 0.0656(3) 0.0271(12) Uani 1 1 d . . . . .
H51A H 0.085302 0.777611 0.025109 0.032 Uiso 1 1 calc R U . . .
H51B H 0.125307 0.816309 0.101479 0.032 Uiso 1 1 calc R U . . .
C52 C -0.0770(6) 0.7714(4) 0.0652(3) 0.0338(14) Uani 1 1 d . . . . .
H52A H -0.137280 0.725767 0.028415 0.051 Uiso 1 1 calc R U . . .
H52B H -0.085405 0.829930 0.062063 0.051 Uiso 1 1 calc R U . . .
H52C H -0.098983 0.760172 0.104722 0.051 Uiso 1 1 calc R U . . .
C53 C 0.4122(6) 0.7603(4) 0.1576(3) 0.0359(14) Uani 1 1 d . . . . .
C54 C 0.3468(5) 0.8293(4) 0.0540(3) 0.0279(12) Uani 1 1 d . . . . .
C55 C 0.3004(6) 0.6639(4) -0.0225(3) 0.0310(13) Uani 1 1 d . . . . .
C56 C 0.5373(6) 0.7719(4) 0.0558(3) 0.0306(13) Uani 1 1 d . . . . .
C57 C 1.1080(16) 0.3491(8) 0.2755(6) 0.056(4) Uani 0.579(9) 1 d . . P B 1
H57 H 1.190222 0.335895 0.279841 0.067 Uiso 0.579(9) 1 calc R U P B 1
C58 C 0.9996(14) 0.2886(9) 0.2800(6) 0.050(3) Uani 0.579(9) 1 d . . P B 1
H58 H 1.007373 0.234654 0.289329 0.060 Uiso 0.579(9) 1 calc R U P B 1
C59 C 0.877(2) 0.3058(14) 0.2707(7) 0.097(4) Uani 0.579(9) 1 d . . P B 1
H59 H 0.799532 0.262682 0.271363 0.117 Uiso 0.579(9) 1 calc R U P B 1
C60 C 0.8703(19) 0.3859(13) 0.2608(7) 0.076(6) Uani 0.579(9) 1 d . . P B 1
H60 H 0.787840 0.398781 0.256006 0.091 Uiso 0.579(9) 1 calc R U P B 1
C61 C 0.976(3) 0.4469(12) 0.2575(7) 0.092(7) Uani 0.579(9) 1 d . . P B 1
H61 H 0.968245 0.501974 0.250200 0.110 Uiso 0.579(9) 1 calc R U P B 1
C62 C 1.099(2) 0.4285(10) 0.2650(7) 0.071(5) Uani 0.579(9) 1 d . . P B 1
H62 H 1.175577 0.471057 0.262750 0.085 Uiso 0.579(9) 1 calc R U P B 1
C50A C 0.7093(10) 0.5591(8) 0.0867(8) 0.064(4) Uani 0.693(11) 1 d . . P A 1
H50A H 0.709922 0.539704 0.126159 0.096 Uiso 0.693(11) 1 calc R U P A 1
H50B H 0.798955 0.591588 0.086879 0.096 Uiso 0.693(11) 1 calc R U P A 1
H50C H 0.676674 0.507206 0.049810 0.096 Uiso 0.693(11) 1 calc R U P A 1
C7A C 1.0766(9) 0.4313(7) 0.4350(6) 0.043(2) Uani 0.693(11) 1 d . . P A 1
H7AA H 1.071199 0.451355 0.395728 0.065 Uiso 0.693(11) 1 calc R U P A 1
H7AB H 1.149378 0.404317 0.440341 0.065 Uiso 0.693(11) 1 calc R U P A 1
H7AC H 1.092115 0.482025 0.471696 0.065 Uiso 0.693(11) 1 calc R U P A 1
C63 C 0.387(3) 0.397(2) 0.2571(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
H63 H 0.345635 0.343914 0.266834 0.117 Uiso 0.418(10) 1 calc R U P C 1
C64 C 0.514(3) 0.4066(19) 0.2511(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
H64 H 0.556863 0.361795 0.254186 0.117 Uiso 0.418(10) 1 calc R U P C 1
C65 C 0.578(3) 0.4917(18) 0.2394(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
H65 H 0.667108 0.506214 0.235382 0.117 Uiso 0.418(10) 1 calc R U P C 1
C66 C 0.503(3) 0.5475(19) 0.2349(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
H66 H 0.544121 0.602462 0.227406 0.117 Uiso 0.418(10) 1 calc R U P C 1
C67 C 0.376(3) 0.5351(18) 0.2397(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
H67 H 0.335148 0.580656 0.235461 0.117 Uiso 0.418(10) 1 calc R U P C 1
C68 C 0.306(3) 0.4593(18) 0.2504(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
C50B C 0.722(2) 0.5904(15) 0.1458(13) 0.043(2) Uani 0.307(11) 1 d . . P A 2
H50D H 0.706992 0.619322 0.186695 0.065 Uiso 0.307(11) 1 calc R U P A 2
H50E H 0.815285 0.611714 0.145723 0.065 Uiso 0.307(11) 1 calc R U P A 2
H50F H 0.697642 0.526034 0.140088 0.065 Uiso 0.307(11) 1 calc R U P A 2
C7B C 1.037(3) 0.388(2) 0.3733(18) 0.066(10) Uani 0.307(11) 1 d . . P A 2
H7BA H 0.980147 0.362505 0.330357 0.099 Uiso 0.307(11) 1 calc R U P A 2
H7BB H 1.112719 0.363716 0.377109 0.099 Uiso 0.307(11) 1 calc R U P A 2
H7BC H 1.068743 0.452848 0.380844 0.099 Uiso 0.307(11) 1 calc R U P A 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'
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'
S S 0.1246 0.1234 '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
C3 Cr1 C1 90.9(2) . . ?
C3 Cr1 C2 80.8(2) . . ?
C1 Cr1 C2 95.5(2) . . ?
C3 Cr1 C4 94.3(2) . . ?
C1 Cr1 C4 166.8(2) . . ?
C2 Cr1 C4 97.4(2) . . ?
C3 Cr1 C5 99.7(2) . . ?
C1 Cr1 C5 80.7(2) . . ?
C2 Cr1 C5 176.1(2) . . ?
C4 Cr1 C5 86.4(2) . . ?
C3 Cr1 C8 177.5(2) . . ?
C1 Cr1 C8 88.3(2) . . ?
C2 Cr1 C8 96.9(2) . . ?
C4 Cr1 C8 86.9(2) . . ?
C5 Cr1 C8 82.50(19) . . ?
C26 Cr2 C27 79.9(2) . . ?
C26 Cr2 C28 95.5(2) . . ?
C27 Cr2 C28 95.3(2) . . ?
C26 Cr2 C25 93.5(2) . . ?
C27 Cr2 C25 96.0(2) . . ?
C28 Cr2 C25 166.6(2) . . ?
C26 Cr2 C19 177.2(2) . . ?
C27 Cr2 C19 98.2(2) . . ?
C28 Cr2 C19 82.7(2) . . ?
C25 Cr2 C19 88.8(2) . . ?
C26 Cr2 C22 99.7(2) . . ?
C27 Cr2 C22 178.0(2) . . ?
C28 Cr2 C22 86.7(2) . . ?
C25 Cr2 C22 82.1(2) . . ?
C19 Cr2 C22 82.30(19) . . ?
C31 Cr3 C30 80.3(2) . . ?
C31 Cr3 C29 91.6(2) . . ?
C30 Cr3 C29 92.7(2) . . ?
C31 Cr3 C32 92.6(2) . . ?
C30 Cr3 C32 96.2(2) . . ?
C29 Cr3 C32 170.7(2) . . ?
C31 Cr3 C36 99.2(2) . . ?
C30 Cr3 C36 178.7(2) . . ?
C29 Cr3 C36 86.1(2) . . ?
C32 Cr3 C36 85.1(2) . . ?
C31 Cr3 C33 178.6(2) . . ?
C30 Cr3 C33 99.1(2) . . ?
C29 Cr3 C33 87.2(2) . . ?
C32 Cr3 C33 88.7(2) . . ?
C36 Cr3 C33 81.4(2) . . ?
C56 Cr4 C54 80.2(2) . . ?
C56 Cr4 C55 93.8(3) . . ?
C54 Cr4 C55 91.5(2) . . ?
C56 Cr4 C53 95.4(3) . . ?
C54 Cr4 C53 94.0(3) . . ?
C55 Cr4 C53 169.9(2) . . ?
C56 Cr4 C47 178.4(3) . . ?
C54 Cr4 C47 99.6(2) . . ?
C55 Cr4 C47 84.6(2) . . ?
C53 Cr4 C47 86.2(2) . . ?
C56 Cr4 C48 98.3(2) . . ?
C54 Cr4 C48 178.4(2) . . ?
C55 Cr4 C48 88.2(3) . . ?
C53 Cr4 C48 86.5(3) . . ?
C47 Cr4 C48 81.9(2) . . ?
C14 S1 C11 90.3(2) . . ?
C16 S2 C13 89.8(2) . . ?
C18 S3 C15 90.1(2) . . ?
C39 S4 C42 89.9(2) . . ?
C44 S5 C41 90.6(3) . . ?
C46 S6 C43 90.5(2) . . ?
C5 O5 C6 119.0(4) . . ?
C8 O6 C9 119.6(4) . . ?
C22 O11 C23 119.3(4) . . ?
C19 O12 C20 119.7(4) . . ?
C33 O17 C34 120.0(4) . . ?
C36 O18 C37 119.7(4) . . ?
C47 O23 C51 119.0(4) . . ?
C48 O24 C49 118.8(5) . . ?
O1 C1 Cr1 175.6(5) . . ?
O2 C2 Cr1 172.5(5) . . ?
O3 C3 Cr1 172.6(5) . . ?
O4 C4 Cr1 175.8(5) . . ?
O5 C5 C12 108.4(4) . . ?
O5 C5 Cr1 137.8(4) . . ?
C12 C5 Cr1 113.6(3) . . ?
O5 C6 C7A 105.5(6) . . ?
O5 C6 C7B 101.2(9) . . ?
O5 C6 H6A 110.6 . . ?
C7A C6 H6A 110.6 . . ?
O5 C6 H6B 110.6 . . ?
C7A C6 H6B 110.6 . . ?
H6A C6 H6B 108.8 . . ?
O5 C6 H6C 111.5 . . ?
C7B C6 H6C 111.5 . . ?
O5 C6 H6D 111.5 . . ?
C7B C6 H6D 111.5 . . ?
H6C C6 H6D 109.4 . . ?
O6 C8 C11 109.5(4) . . ?
O6 C8 Cr1 139.6(3) . . ?
C11 C8 Cr1 110.9(3) . . ?
O6 C9 C10 107.2(4) . . ?
O6 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O6 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 118.7(4) . . ?
C12 C11 S1 113.3(4) . . ?
C8 C11 S1 128.0(4) . . ?
C11 C12 C13 111.1(4) . . ?
C11 C12 C5 114.2(4) . . ?
C13 C12 C5 134.7(4) . . ?
C14 C13 C12 112.7(4) . . ?
C14 C13 S2 113.5(4) . . ?
C12 C13 S2 133.8(4) . . ?
C13 C14 C15 111.2(4) . . ?
C13 C14 S1 112.7(4) . . ?
C15 C14 S1 136.1(4) . . ?
C16 C15 C14 112.1(4) . . ?
C16 C15 S3 112.7(3) . . ?
C14 C15 S3 135.2(4) . . ?
C15 C16 C17 112.2(4) . . ?
C15 C16 S2 113.3(3) . . ?
C17 C16 S2 134.5(4) . . ?
C18 C17 C16 111.4(4) . . ?
C18 C17 C19 114.5(4) . . ?
C16 C17 C19 134.2(4) . . ?
C17 C18 C22 117.6(4) . . ?
C17 C18 S3 113.6(3) . . ?
C22 C18 S3 128.8(4) . . ?
O12 C19 C17 108.1(4) . . ?
O12 C19 Cr2 138.4(4) . . ?
C17 C19 Cr2 113.4(3) . . ?
O12 C20 C21 107.1(5) . . ?
O12 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
O12 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O11 C22 C18 109.9(4) . . ?
O11 C22 Cr2 137.7(3) . . ?
C18 C22 Cr2 112.2(3) . . ?
O11 C23 C24 106.0(4) . . ?
O11 C23 H23A 110.5 . . ?
C24 C23 H23A 110.5 . . ?
O11 C23 H23B 110.5 . . ?
C24 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 Cr2 174.9(5) . . ?
O8 C26 Cr2 172.4(4) . . ?
O9 C27 Cr2 173.3(4) . . ?
O10 C28 Cr2 176.4(5) . . ?
O13 C29 Cr3 177.9(5) . . ?
O14 C30 Cr3 171.6(5) . . ?
O15 C31 Cr3 171.8(5) . . ?
O16 C32 Cr3 177.8(5) . . ?
O17 C33 C39 110.4(4) . . ?
O17 C33 Cr3 137.6(4) . . ?
C39 C33 Cr3 111.9(4) . . ?
O17 C34 C35 107.2(4) . . ?
O17 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
O17 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O18 C36 C40 109.3(4) . . ?
O18 C36 Cr3 136.9(4) . . ?
C40 C36 Cr3 113.8(4) . . ?
O18 C37 C38 107.3(5) . . ?
O18 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O18 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C33 117.6(5) . . ?
C40 C39 S4 114.2(4) . . ?
C33 C39 S4 128.1(4) . . ?
C39 C40 C41 110.8(5) . . ?
C39 C40 C36 114.9(5) . . ?
C41 C40 C36 134.2(5) . . ?
C42 C41 C40 113.2(5) . . ?
C42 C41 S5 112.4(4) . . ?
C40 C41 S5 134.3(4) . . ?
C41 C42 C43 112.5(5) . . ?
C41 C42 S4 111.9(4) . . ?
C43 C42 S4 135.6(4) . . ?
C44 C43 C42 112.1(5) . . ?
C44 C43 S6 112.1(4) . . ?
C42 C43 S6 135.7(4) . . ?
C43 C44 C45 112.3(5) . . ?
C43 C44 S5 112.4(4) . . ?
C45 C44 S5 135.2(4) . . ?
C46 C45 C44 111.5(5) . . ?
C46 C45 C48 115.0(5) . . ?
C44 C45 C48 133.5(5) . . ?
C45 C46 C47 116.7(5) . . ?
C45 C46 S6 113.6(4) . . ?
C47 C46 S6 129.7(4) . . ?
O23 C47 C46 108.6(5) . . ?
O23 C47 Cr4 138.3(4) . . ?
C46 C47 Cr4 113.0(4) . . ?
O24 C48 C45 108.3(5) . . ?
O24 C48 Cr4 138.4(4) . . ?
C45 C48 Cr4 113.3(4) . . ?
C50A C49 O24 107.6(6) . . ?
O24 C49 C50B 101.4(8) . . ?
C50A C49 H49A 110.2 . . ?
O24 C49 H49A 110.2 . . ?
C50A C49 H49B 110.2 . . ?
O24 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
O24 C49 H49C 111.5 . . ?
C50B C49 H49C 111.5 . . ?
O24 C49 H49D 111.5 . . ?
C50B C49 H49D 111.5 . . ?
H49C C49 H49D 109.3 . . ?
O23 C51 C52 107.0(4) . . ?
O23 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
O23 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O19 C53 Cr4 176.1(6) . . ?
O20 C54 Cr4 171.7(5) . . ?
O21 C55 Cr4 176.2(5) . . ?
O22 C56 Cr4 172.5(5) . . ?
C58 C57 C62 120.5(15) . . ?
C58 C57 H57 119.7 . . ?
C62 C57 H57 119.7 . . ?
C57 C58 C59 120.2(15) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C60 C59 C58 118.3(19) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C61 C60 C59 122.4(19) . . ?
C61 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C60 C61 C62 119.2(17) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C57 C62 C61 119.3(16) . . ?
C57 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C49 C50A H50A 109.5 . . ?
C49 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C64 C63 C68 128(3) . . ?
C64 C63 H63 115.8 . . ?
C68 C63 H63 115.8 . . ?
C63 C64 C65 115(3) . . ?
C63 C64 H64 122.6 . . ?
C65 C64 H64 122.6 . . ?
C66 C65 C64 115(3) . . ?
C66 C65 H65 122.3 . . ?
C64 C65 H65 122.3 . . ?
C65 C66 C67 128(3) . . ?
C65 C66 H66 115.9 . . ?
C67 C66 H66 115.9 . . ?
C66 C67 C68 122(3) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C63 111(3) . . ?
C49 C50B H50D 109.5 . . ?
C49 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C6 C7B H7BA 109.5 . . ?
C6 C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C6 C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
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 C3 1.887(5) . ?
Cr1 C1 1.903(6) . ?
Cr1 C2 1.906(5) . ?
Cr1 C4 1.930(6) . ?
Cr1 C5 2.021(5) . ?
Cr1 C8 2.040(5) . ?
Cr2 C26 1.877(5) . ?
Cr2 C27 1.896(5) . ?
Cr2 C28 1.902(6) . ?
Cr2 C25 1.924(6) . ?
Cr2 C19 2.024(5) . ?
Cr2 C22 2.028(5) . ?
Cr3 C31 1.875(5) . ?
Cr3 C30 1.884(6) . ?
Cr3 C29 1.912(6) . ?
Cr3 C32 1.921(6) . ?
Cr3 C36 2.029(5) . ?
Cr3 C33 2.043(5) . ?
Cr4 C56 1.885(6) . ?
Cr4 C54 1.890(6) . ?
Cr4 C55 1.896(7) . ?
Cr4 C53 1.923(7) . ?
Cr4 C47 2.019(6) . ?
Cr4 C48 2.031(6) . ?
S1 C14 1.722(5) . ?
S1 C11 1.736(5) . ?
S2 C16 1.731(5) . ?
S2 C13 1.745(5) . ?
S3 C18 1.725(5) . ?
S3 C15 1.737(5) . ?
S4 C39 1.729(5) . ?
S4 C42 1.739(5) . ?
S5 C44 1.734(6) . ?
S5 C41 1.741(5) . ?
S6 C46 1.731(5) . ?
S6 C43 1.737(5) . ?
O1 C1 1.136(6) . ?
O2 C2 1.134(6) . ?
O3 C3 1.145(6) . ?
O4 C4 1.123(7) . ?
O5 C5 1.307(6) . ?
O5 C6 1.461(7) . ?
O6 C8 1.311(6) . ?
O6 C9 1.457(5) . ?
O7 C25 1.131(6) . ?
O8 C26 1.157(6) . ?
O9 C27 1.147(6) . ?
O10 C28 1.136(6) . ?
O11 C22 1.322(5) . ?
O11 C23 1.453(5) . ?
O12 C19 1.324(6) . ?
O12 C20 1.463(6) . ?
O13 C29 1.137(7) . ?
O14 C30 1.154(6) . ?
O15 C31 1.164(6) . ?
O16 C32 1.138(7) . ?
O17 C33 1.322(6) . ?
O17 C34 1.446(6) . ?
O18 C36 1.315(6) . ?
O18 C37 1.458(6) . ?
O19 C53 1.131(8) . ?
O20 C54 1.153(7) . ?
O21 C55 1.134(7) . ?
O22 C56 1.155(7) . ?
O23 C47 1.335(7) . ?
O23 C51 1.448(6) . ?
O24 C48 1.319(7) . ?
O24 C49 1.473(7) . ?
C5 C12 1.454(7) . ?
C6 C7A 1.530(11) . ?
C6 C7B 1.77(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C8 C11 1.450(6) . ?
C9 C10 1.502(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.384(7) . ?
C12 C13 1.418(7) . ?
C13 C14 1.390(7) . ?
C14 C15 1.426(6) . ?
C15 C16 1.394(7) . ?
C16 C17 1.415(6) . ?
C17 C18 1.395(7) . ?
C17 C19 1.456(6) . ?
C18 C22 1.443(6) . ?
C20 C21 1.481(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.516(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 C39 1.439(7) . ?
C34 C35 1.509(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C40 1.440(7) . ?
C37 C38 1.473(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.380(7) . ?
C40 C41 1.412(7) . ?
C41 C42 1.394(7) . ?
C42 C43 1.408(7) . ?
C43 C44 1.406(7) . ?
C44 C45 1.419(8) . ?
C45 C46 1.389(8) . ?
C45 C48 1.454(7) . ?
C46 C47 1.449(7) . ?
C49 C50A 1.436(12) . ?
C49 C50B 1.77(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C51 C52 1.512(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C57 C58 1.361(19) . ?
C57 C62 1.36(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.40(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.36(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.34(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.42(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C63 C64 1.365(18) . ?
C63 C68 1.49(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.47(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.349(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.36(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.362(18) . ?
C67 H67 0.9500 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
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
C6 O5 C5 C12 176.2(6) . . . . ?
C6 O5 C5 Cr1 2.0(10) . . . . ?
C5 O5 C6 C7A -167.0(7) . . . . ?
C5 O5 C6 C7B 144.9(13) . . . . ?
C9 O6 C8 C11 178.1(4) . . . . ?
C9 O6 C8 Cr1 -4.4(8) . . . . ?
C8 O6 C9 C10 -175.9(5) . . . . ?
O6 C8 C11 C12 -179.7(5) . . . . ?
Cr1 C8 C11 C12 2.0(6) . . . . ?
O6 C8 C11 S1 1.1(7) . . . . ?
Cr1 C8 C11 S1 -177.3(3) . . . . ?
C14 S1 C11 C12 -0.9(5) . . . . ?
C14 S1 C11 C8 178.3(5) . . . . ?
C8 C11 C12 C13 -177.8(5) . . . . ?
S1 C11 C12 C13 1.6(6) . . . . ?
C8 C11 C12 C5 0.8(7) . . . . ?
S1 C11 C12 C5 -179.9(4) . . . . ?
O5 C5 C12 C11 -179.0(5) . . . . ?
Cr1 C5 C12 C11 -3.2(6) . . . . ?
O5 C5 C12 C13 -0.9(8) . . . . ?
Cr1 C5 C12 C13 174.9(5) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C5 C12 C13 C14 -179.7(6) . . . . ?
C11 C12 C13 S2 178.9(5) . . . . ?
C5 C12 C13 S2 0.8(10) . . . . ?
C16 S2 C13 C14 0.4(5) . . . . ?
C16 S2 C13 C12 179.9(6) . . . . ?
C12 C13 C14 C15 -179.2(5) . . . . ?
S2 C13 C14 C15 0.4(7) . . . . ?
C12 C13 C14 S1 0.8(7) . . . . ?
S2 C13 C14 S1 -179.5(3) . . . . ?
C11 S1 C14 C13 0.1(5) . . . . ?
C11 S1 C14 C15 -179.9(7) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
S1 C14 C15 C16 178.7(5) . . . . ?
C13 C14 C15 S3 179.0(5) . . . . ?
S1 C14 C15 S3 -1.1(11) . . . . ?
C18 S3 C15 C16 -1.4(5) . . . . ?
C18 S3 C15 C14 178.4(7) . . . . ?
C14 C15 C16 C17 -177.9(5) . . . . ?
S3 C15 C16 C17 1.9(6) . . . . ?
C14 C15 C16 S2 1.5(7) . . . . ?
S3 C15 C16 S2 -178.6(3) . . . . ?
C13 S2 C16 C15 -1.1(5) . . . . ?
C13 S2 C16 C17 178.2(6) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
S2 C16 C17 C18 179.2(5) . . . . ?
C15 C16 C17 C19 177.9(6) . . . . ?
S2 C16 C17 C19 -1.4(10) . . . . ?
C16 C17 C18 C22 177.7(5) . . . . ?
C19 C17 C18 C22 -1.8(7) . . . . ?
C16 C17 C18 S3 0.4(6) . . . . ?
C19 C17 C18 S3 -179.1(4) . . . . ?
C15 S3 C18 C17 0.5(4) . . . . ?
C15 S3 C18 C22 -176.4(5) . . . . ?
C20 O12 C19 C17 177.3(5) . . . . ?
C20 O12 C19 Cr2 2.5(8) . . . . ?
C18 C17 C19 O12 -173.7(4) . . . . ?
C16 C17 C19 O12 6.8(8) . . . . ?
C18 C17 C19 Cr2 2.5(6) . . . . ?
C16 C17 C19 Cr2 -177.0(5) . . . . ?
C19 O12 C20 C21 -168.6(7) . . . . ?
C23 O11 C22 C18 178.0(4) . . . . ?
C23 O11 C22 Cr2 3.2(7) . . . . ?
C17 C18 C22 O11 -176.0(4) . . . . ?
S3 C18 C22 O11 0.9(6) . . . . ?
C17 C18 C22 Cr2 0.3(6) . . . . ?
S3 C18 C22 Cr2 177.1(3) . . . . ?
C22 O11 C23 C24 179.5(4) . . . . ?
C34 O17 C33 C39 -178.8(5) . . . . ?
C34 O17 C33 Cr3 -2.9(8) . . . . ?
C33 O17 C34 C35 -179.0(5) . . . . ?
C37 O18 C36 C40 -179.8(5) . . . . ?
C37 O18 C36 Cr3 1.8(9) . . . . ?
C36 O18 C37 C38 175.7(6) . . . . ?
O17 C33 C39 C40 -178.3(5) . . . . ?
Cr3 C33 C39 C40 4.7(6) . . . . ?
O17 C33 C39 S4 3.5(7) . . . . ?
Cr3 C33 C39 S4 -173.5(3) . . . . ?
C42 S4 C39 C40 -1.2(5) . . . . ?
C42 S4 C39 C33 177.0(5) . . . . ?
C33 C39 C40 C41 -177.6(5) . . . . ?
S4 C39 C40 C41 0.9(6) . . . . ?
C33 C39 C40 C36 -0.4(7) . . . . ?
S4 C39 C40 C36 178.0(4) . . . . ?
O18 C36 C40 C39 177.0(5) . . . . ?
Cr3 C36 C40 C39 -4.2(6) . . . . ?
O18 C36 C40 C41 -6.7(9) . . . . ?
Cr3 C36 C40 C41 172.1(5) . . . . ?
C39 C40 C41 C42 0.1(7) . . . . ?
C36 C40 C41 C42 -176.3(6) . . . . ?
C39 C40 C41 S5 177.5(5) . . . . ?
C36 C40 C41 S5 1.1(11) . . . . ?
C44 S5 C41 C42 0.9(5) . . . . ?
C44 S5 C41 C40 -176.6(6) . . . . ?
C40 C41 C42 C43 176.8(5) . . . . ?
S5 C41 C42 C43 -1.3(7) . . . . ?
C40 C41 C42 S4 -1.0(7) . . . . ?
S5 C41 C42 S4 -179.0(3) . . . . ?
C39 S4 C42 C41 1.2(5) . . . . ?
C39 S4 C42 C43 -175.8(6) . . . . ?
C41 C42 C43 C44 1.1(8) . . . . ?
S4 C42 C43 C44 178.0(5) . . . . ?
C41 C42 C43 S6 -175.7(5) . . . . ?
S4 C42 C43 S6 1.3(11) . . . . ?
C46 S6 C43 C44 0.0(5) . . . . ?
C46 S6 C43 C42 176.7(7) . . . . ?
C42 C43 C44 C45 -177.0(5) . . . . ?
S6 C43 C44 C45 0.5(7) . . . . ?
C42 C43 C44 S5 -0.4(7) . . . . ?
S6 C43 C44 S5 177.1(3) . . . . ?
C41 S5 C44 C43 -0.2(5) . . . . ?
C41 S5 C44 C45 175.2(7) . . . . ?
C43 C44 C45 C46 -0.9(8) . . . . ?
S5 C44 C45 C46 -176.4(6) . . . . ?
C43 C44 C45 C48 177.4(7) . . . . ?
S5 C44 C45 C48 1.9(13) . . . . ?
C44 C45 C46 C47 179.5(5) . . . . ?
C48 C45 C46 C47 0.9(8) . . . . ?
C44 C45 C46 S6 0.9(7) . . . . ?
C48 C45 C46 S6 -177.7(5) . . . . ?
C43 S6 C46 C45 -0.5(5) . . . . ?
C43 S6 C46 C47 -178.9(6) . . . . ?
C51 O23 C47 C46 -179.0(5) . . . . ?
C51 O23 C47 Cr4 -1.9(9) . . . . ?
C45 C46 C47 O23 179.6(5) . . . . ?
S6 C46 C47 O23 -2.0(8) . . . . ?
C45 C46 C47 Cr4 1.8(7) . . . . ?
S6 C46 C47 Cr4 -179.9(4) . . . . ?
C49 O24 C48 C45 -177.0(6) . . . . ?
C49 O24 C48 Cr4 3.9(11) . . . . ?
C46 C45 C48 O24 177.5(6) . . . . ?
C44 C45 C48 O24 -0.7(10) . . . . ?
C46 C45 C48 Cr4 -3.1(7) . . . . ?
C44 C45 C48 Cr4 178.6(6) . . . . ?
C48 O24 C49 C50A -178.7(9) . . . . ?
C48 O24 C49 C50B 135.1(11) . . . . ?
C47 O23 C51 C52 179.2(5) . . . . ?
C62 C57 C58 C59 3(2) . . . . ?
C57 C58 C59 C60 -3(2) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C58 C57 C62 C61 -1(2) . . . . ?
C60 C61 C62 C57 0(2) . . . . ?
C68 C63 C64 C65 3(3) . . . . ?
C63 C64 C65 C66 -1(3) . . . . ?
C64 C65 C66 C67 0(3) . . . . ?
C65 C66 C67 C68 0(4) . . . . ?
C66 C67 C68 C63 1(3) . . . . ?
C64 C63 C68 C67 -3(3) . . . . ?
