#------------------------------------------------------------------------------
#$Date: 2022-01-27 11:50:32 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/89/4038965.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_4038965
loop_
_publ_author_name
'Lamprecht, Zandria'
'Malan, Frederick P.'
'Liles, David C.'
'Lotz, Simon'
'Bezuidenhout, Daniela I.'
_publ_section_title
;
 Synthesis and structure of annulated
 dithieno[2,3-b;3ʹ,2ʹ-d]thienyl- and ring-opened
 3,3ʹ-bithienyl Fischer carbene complexes
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              121466
_journal_paper_doi               10.1016/j.jorganchem.2020.121466
_journal_volume                  925
_journal_year                    2020
_chemical_formula_sum            'C20 H18 Cr O6 S3'
_chemical_formula_weight         502.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 114.7700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   52.4504(19)
_cell_length_b                   7.4685(3)
_cell_length_c                   25.3205(9)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.800
_cell_measurement_theta_min      2.266
_cell_volume                     9006.1(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker kappa, Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            126740
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'I\ms micro focus'
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       blade
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²+15.8847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6651
_reflns_number_total             7672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1111111.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4038965
_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_min   0.738
_shelx_estimated_absorpt_t_max   0.914
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.66992(2) 0.50511(5) 0.47415(2) 0.02179(11) Uani 1 1 d . . . . .
Cr21 Cr 0.51908(2) 0.02022(5) 0.62862(2) 0.02240(11) Uani 1 1 d . . . . .
S1 S 0.63192(2) 0.50620(7) 0.61493(2) 0.02197(14) Uani 1 1 d . . . . .
S2 S 0.76115(2) 0.66615(9) 0.80236(3) 0.03182(16) Uani 1 1 d . . . . .
S3 S 0.65037(2) 0.53386(8) 0.74430(2) 0.02366(14) Uani 1 1 d . . . . .
S21 S 0.61750(2) 0.03241(8) 0.74815(2) 0.02401(14) Uani 1 1 d . . . . .
S22 S 0.64877(2) 0.01179(10) 0.52701(3) 0.04422(19) Uani 1 1 d . . . . .
S23 S 0.67150(2) 0.01934(9) 0.73254(3) 0.03222(16) Uani 1 1 d . . . . .
O1 O 0.70654(6) 0.5204(3) 0.40887(11) 0.0624(7) Uani 1 1 d . . . . .
O2 O 0.70846(4) 0.7951(3) 0.55051(8) 0.0399(4) Uani 1 1 d . . . . .
O3 O 0.63377(4) 0.7889(2) 0.38995(7) 0.0405(4) Uani 1 1 d . . . . .
O4 O 0.63947(4) 0.2061(3) 0.38968(8) 0.0459(5) Uani 1 1 d . . . . .
O5 O 0.70803(4) 0.2234(3) 0.55576(8) 0.0433(5) Uani 1 1 d . . . . .
O6 O 0.61793(3) 0.4760(2) 0.50231(7) 0.0288(4) Uani 1 1 d . . . . .
O21 O 0.46314(4) 0.0041(3) 0.52406(9) 0.0580(6) Uani 1 1 d . . . . .
O22 O 0.53787(5) -0.2838(3) 0.57329(9) 0.0516(5) Uani 1 1 d . . . . .
O23 O 0.53547(5) 0.3107(3) 0.56433(10) 0.0558(6) Uani 1 1 d . . . . .
O24 O 0.49442(4) 0.3138(3) 0.67618(8) 0.0431(5) Uani 1 1 d . . . . .
O25 O 0.49444(4) -0.2615(2) 0.68023(8) 0.0380(4) Uani 1 1 d . . . . .
O26 O 0.56685(3) 0.0327(2) 0.75345(7) 0.0259(4) Uani 1 1 d . . . . .
C1 C 0.69273(6) 0.5133(3) 0.43390(12) 0.0365(6) Uani 1 1 d . . . . .
C2 C 0.69321(5) 0.6883(3) 0.52268(10) 0.0267(5) Uani 1 1 d . . . . .
C3 C 0.64674(5) 0.6820(3) 0.42225(9) 0.0272(5) Uani 1 1 d . . . . .
C4 C 0.64987(5) 0.3185(3) 0.42223(10) 0.0299(5) Uani 1 1 d . . . . .
C5 C 0.69355(5) 0.3288(3) 0.52536(10) 0.0284(5) Uani 1 1 d . . . . .
C6 C 0.64564(5) 0.4978(3) 0.52144(10) 0.0222(5) Uani 1 1 d . . . . .
C7 C 0.59883(5) 0.4483(4) 0.44214(10) 0.0376(6) Uani 1 1 d . . . . .
H7A H 0.602048 0.329746 0.428548 0.045 Uiso 1 1 calc R U . . .
H7B H 0.601493 0.541954 0.417225 0.045 Uiso 1 1 calc R U . . .
C8 C 0.56976(6) 0.4587(5) 0.43978(13) 0.0556(9) Uani 1 1 d . . . . .
H8A H 0.555906 0.439272 0.399717 0.083 Uiso 1 1 calc R U . . .
H8B H 0.566853 0.577094 0.453014 0.083 Uiso 1 1 calc R U . . .
H8C H 0.567558 0.366411 0.465079 0.083 Uiso 1 1 calc R U . . .
C9 C 0.65591(5) 0.5149(3) 0.58377(10) 0.0214(5) Uani 1 1 d . . . . .
C10 C 0.68288(5) 0.5322(3) 0.62702(9) 0.0214(5) Uani 1 1 d . . . . .
H10 H 0.698977 0.537919 0.618885 0.026 Uiso 1 1 calc R U . . .
C11 C 0.68459(4) 0.5407(3) 0.68386(9) 0.0199(5) Uani 1 1 d . . . . .
C12 C 0.65800(5) 0.5273(3) 0.68366(9) 0.0201(5) Uani 1 1 d . . . . .
C13 C 0.71125(4) 0.5652(3) 0.73582(9) 0.0198(4) Uani 1 1 d . . . . .
C14 C 0.71764(5) 0.4899(3) 0.79155(10) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.704979 0.416417 0.799830 0.027 Uiso 1 1 calc R U . . .
C15 C 0.74395(5) 0.5341(3) 0.83211(10) 0.0241(5) Uani 1 1 d . . . . .
H15 H 0.751615 0.496246 0.871554 0.029 Uiso 1 1 calc R U . . .
C16 C 0.73313(4) 0.6638(3) 0.73574(10) 0.0272(5) Uani 1 1 d . . . . .
H16 H 0.732849 0.724272 0.702482 0.033 Uiso 1 1 calc R U . . .
C17 C 0.61233(5) 0.5282(3) 0.71113(10) 0.0230(5) Uani 1 1 d . . . . .
H17A H 0.604915 0.633328 0.685377 0.028 Uiso 1 1 calc R U . . .
H17B H 0.605694 0.418573 0.687297 0.028 Uiso 1 1 calc R U . . .
C18 C 0.60175(5) 0.5304(3) 0.75872(10) 0.0226(5) Uani 1 1 d . . . . .
H18A H 0.609271 0.424878 0.784195 0.027 Uiso 1 1 calc R U . . .
H18B H 0.608848 0.639182 0.782822 0.027 Uiso 1 1 calc R U . . .
C19 C 0.56984(5) 0.5280(3) 0.73387(10) 0.0255(5) Uani 1 1 d . . . . .
H19A H 0.562344 0.634559 0.708852 0.031 Uiso 1 1 calc R U . . .
H19B H 0.562744 0.420251 0.709285 0.031 Uiso 1 1 calc R U . . .
C20 C 0.55927(5) 0.5275(3) 0.78101(11) 0.0325(6) Uani 1 1 d . . . . .
H20A H 0.538691 0.527013 0.763164 0.049 Uiso 1 1 calc R U . . .
H20B H 0.566068 0.634713 0.805200 0.049 Uiso 1 1 calc R U . . .
H20C H 0.566194 0.420437 0.805214 0.049 Uiso 1 1 calc R U . . .
C21 C 0.48445(6) 0.0116(4) 0.56412(12) 0.0366(6) Uani 1 1 d . . . . .
C22 C 0.53142(5) -0.1689(3) 0.59425(10) 0.0302(5) Uani 1 1 d . . . . .
C23 C 0.53010(5) 0.2018(3) 0.58903(11) 0.0323(6) Uani 1 1 d . . . . .
C24 C 0.50469(5) 0.2046(3) 0.66017(10) 0.0290(5) Uani 1 1 d . . . . .
C25 C 0.50488(5) -0.1559(3) 0.66325(10) 0.0267(5) Uani 1 1 d . . . . .
C26 C 0.55917(5) 0.0279(3) 0.69595(10) 0.0214(5) Uani 1 1 d . . . . .
C27 C 0.54704(5) 0.0277(3) 0.77940(10) 0.0296(5) Uani 1 1 d . . . . .
H27A H 0.535511 -0.082392 0.767634 0.036 Uiso 1 1 calc R U . . .
H27B H 0.534398 0.132855 0.767001 0.036 Uiso 1 1 calc R U . . .
C28 C 0.56418(5) 0.0305(3) 0.84425(10) 0.0314(6) Uani 1 1 d . . . . .
H28A H 0.576889 -0.072754 0.855699 0.047 Uiso 1 1 calc R U . . .
H28B H 0.551631 0.024679 0.863972 0.047 Uiso 1 1 calc R U . . .
H28C H 0.575190 0.141220 0.855276 0.047 Uiso 1 1 calc R U . . .
C29 C 0.58489(5) 0.0282(3) 0.68815(10) 0.0225(5) Uani 1 1 d . . . . .
C30 C 0.58887(5) 0.0214(3) 0.63777(10) 0.0233(5) Uani 1 1 d . . . . .
H30 H 0.573619 0.019785 0.600356 0.028 Uiso 1 1 calc R U . . .
C31 C 0.61701(5) 0.0168(3) 0.64542(10) 0.0222(5) Uani 1 1 d . . . . .
C32 C 0.63518(5) 0.0236(3) 0.70433(10) 0.0233(5) Uani 1 1 d . . . . .
C33 C 0.62441(5) 0.0020(3) 0.59560(10) 0.0237(5) Uani 1 1 d . . . . .
C34 C 0.60493(5) -0.0603(4) 0.54075(11) 0.0389(6) Uani 1 1 d . . . . .
H34 H 0.586468 -0.099299 0.533078 0.047 Uiso 1 1 calc R U . . .
C35 C 0.61635(5) -0.0578(4) 0.49751(10) 0.0321(6) Uani 1 1 d . . . . .
H35 H 0.606408 -0.091641 0.457931 0.039 Uiso 1 1 calc R U . . .
C36 C 0.64960(5) 0.0446(3) 0.59441(11) 0.0326(6) Uani 1 1 d . . . . .
H36 H 0.665527 0.086985 0.627045 0.039 Uiso 1 1 calc R U . . .
C37 C 0.68152(6) 0.0161(4) 0.80965(12) 0.0483(8) Uani 0.678(4) 1 d D . P A 1
H37A H 0.676216 0.129033 0.822897 0.058 Uiso 0.678(4) 1 calc R U P A 1
H37B H 0.672707 -0.085734 0.820773 0.058 Uiso 0.678(4) 1 calc R U P A 1
C38 C 0.71486(8) -0.0062(6) 0.83606(19) 0.0370(10) Uani 0.678(4) 1 d D U P A 1
H38A H 0.719379 -0.133526 0.833162 0.044 Uiso 0.678(4) 1 calc R U P A 1
H38B H 0.722139 0.064736 0.812320 0.044 Uiso 0.678(4) 1 calc R U P A 1
C39 C 0.72962(11) 0.0522(9) 0.8985(2) 0.0821(18) Uani 0.678(4) 1 d D U P A 1
H39A H 0.749332 0.010106 0.915166 0.098 Uiso 0.678(4) 1 calc R U P A 1
H39B H 0.729675 0.184530 0.900920 0.098 Uiso 0.678(4) 1 calc R U P A 1
C40 C 0.71497(12) -0.0232(7) 0.9303(3) 0.0618(13) Uani 0.678(4) 1 d D U P A 1
H40A H 0.724319 0.013581 0.971194 0.093 Uiso 0.678(4) 1 calc R U P A 1
H40B H 0.695529 0.019744 0.913665 0.093 Uiso 0.678(4) 1 calc R U P A 1
H40C H 0.715120 -0.154089 0.927863 0.093 Uiso 0.678(4) 1 calc R U P A 1
C37A C 0.68152(6) 0.0161(4) 0.80965(12) 0.0483(8) Uani 0.322(4) 1 d . . P A 2
H37C H 0.674159 0.129761 0.817825 0.058 Uiso 0.322(4) 1 calc R U P A 2
H37D H 0.669909 -0.079784 0.815464 0.058 Uiso 0.322(4) 1 calc R U P A 2
C38A C 0.70657(18) -0.0030(13) 0.8535(4) 0.0370(10) Uani 0.322(4) 1 d D U P A 2
H38C H 0.708177 0.118195 0.870478 0.044 Uiso 0.322(4) 1 calc R U P A 2
H38D H 0.718058 0.004412 0.830982 0.044 Uiso 0.322(4) 1 calc R U P A 2
C39A C 0.7274(2) -0.0945(17) 0.9055(4) 0.0821(18) Uani 0.322(4) 1 d D U P A 2
H39C H 0.718441 -0.207959 0.909047 0.098 Uiso 0.322(4) 1 calc R U P A 2
H39D H 0.743114 -0.128236 0.895707 0.098 Uiso 0.322(4) 1 calc R U P A 2
C40A C 0.7402(2) -0.0184(14) 0.9642(5) 0.0618(13) Uani 0.322(4) 1 d D U P A 2
H40D H 0.753266 -0.105468 0.990877 0.093 Uiso 0.322(4) 1 calc R U P A 2
H40E H 0.750471 0.090943 0.963738 0.093 Uiso 0.322(4) 1 calc R U P A 2
H40F H 0.725546 0.010408 0.977214 0.093 Uiso 0.322(4) 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'
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'
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
C1 Cr1 C5 90.63(11) . .
C1 Cr1 C3 88.31(11) . .
C5 Cr1 C3 178.93(10) . .
C1 Cr1 C2 86.79(11) . .
C5 Cr1 C2 89.93(10) . .
C3 Cr1 C2 89.90(10) . .
C1 Cr1 C4 86.67(11) . .
C5 Cr1 C4 88.72(10) . .
C3 Cr1 C4 91.33(10) . .
C2 Cr1 C4 173.31(10) . .
C1 Cr1 C6 178.15(11) . .
C5 Cr1 C6 88.32(9) . .
C3 Cr1 C6 92.74(9) . .
C2 Cr1 C6 91.69(9) . .
C4 Cr1 C6 94.82(10) . .
C21 Cr21 C25 87.36(11) . .
C21 Cr21 C24 88.89(11) . .
C25 Cr21 C24 90.37(10) . .
C21 Cr21 C22 88.10(11) . .
C25 Cr21 C22 88.36(10) . .
C24 Cr21 C22 176.78(10) . .
C21 Cr21 C23 87.88(11) . .
C25 Cr21 C23 175.02(10) . .
C24 Cr21 C23 88.10(11) . .
C22 Cr21 C23 92.92(11) . .
C21 Cr21 C26 175.45(10) . .
C25 Cr21 C26 95.63(9) . .
C24 Cr21 C26 94.51(9) . .
C22 Cr21 C26 88.55(9) . .
C23 Cr21 C26 89.21(10) . .
C12 S1 C9 92.05(11) . .
C15 S2 C16 91.99(11) . .
C12 S3 C17 101.87(10) . .
C32 S21 C29 91.96(11) . .
C35 S22 C36 95.07(12) . .
C32 S23 C37A 102.63(13) . .
C32 S23 C37 102.63(13) . .
C6 O6 C7 124.63(19) . .
C26 O26 C27 123.24(18) . .
O1 C1 Cr1 179.1(3) . .
O2 C2 Cr1 175.5(2) . .
O3 C3 Cr1 176.6(2) . .
O4 C4 Cr1 174.7(2) . .
O5 C5 Cr1 179.0(2) . .
O6 C6 C9 104.94(19) . .
O6 C6 Cr1 129.01(16) . .
C9 C6 Cr1 126.05(16) . .
O6 C7 C8 106.2(2) . .
O6 C7 H7A 110.5 . .
C8 C7 H7A 110.5 . .
O6 C7 H7B 110.5 . .
C8 C7 H7B 110.5 . .
H7A C7 H7B 108.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C6 131.4(2) . .
C10 C9 S1 109.71(17) . .
C6 C9 S1 118.82(17) . .
C9 C10 C11 114.8(2) . .
C9 C10 H10 122.6 . .
C11 C10 H10 122.6 . .
C12 C11 C10 110.98(19) . .
C12 C11 C13 125.71(19) . .
C10 C11 C13 123.30(19) . .
C11 C12 S1 112.45(16) . .
C11 C12 S3 126.36(17) . .
S1 C12 S3 121.19(13) . .
C16 C13 C14 111.48(19) . .
C16 C13 C11 123.3(2) . .
C14 C13 C11 125.3(2) . .
C15 C14 C13 113.1(2) . .
C15 C14 H14 123.4 . .
C13 C14 H14 123.4 . .
C14 C15 S2 111.11(17) . .
C14 C15 H15 124.4 . .
S2 C15 H15 124.4 . .
C13 C16 S2 112.29(17) . .
C13 C16 H16 123.9 . .
S2 C16 H16 123.9 . .
C18 C17 S3 109.17(15) . .
C18 C17 H17A 109.8 . .
S3 C17 H17A 109.8 . .
C18 C17 H17B 109.8 . .
S3 C17 H17B 109.8 . .
H17A C17 H17B 108.3 . .
C19 C18 C17 112.02(18) . .
C19 C18 H18A 109.2 . .
C17 C18 H18A 109.2 . .
C19 C18 H18B 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C20 C19 C18 112.2(2) . .
C20 C19 H19A 109.2 . .
C18 C19 H19A 109.2 . .
C20 C19 H19B 109.2 . .
C18 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O21 C21 Cr21 179.1(3) . .
O22 C22 Cr21 177.7(2) . .
O23 C23 Cr21 177.1(2) . .
O24 C24 Cr21 175.6(2) . .
O25 C25 Cr21 174.7(2) . .
O26 C26 C29 106.03(19) . .
O26 C26 Cr21 129.23(16) . .
C29 C26 Cr21 124.74(16) . .
O26 C27 C28 106.33(19) . .
O26 C27 H27A 110.5 . .
C28 C27 H27A 110.5 . .
O26 C27 H27B 110.5 . .
C28 C27 H27B 110.5 . .
H27A C27 H27B 108.7 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C26 129.8(2) . .
C30 C29 S21 109.45(17) . .
C26 C29 S21 120.75(17) . .
C29 C30 C31 115.5(2) . .
C29 C30 H30 122.2 . .
C31 C30 H30 122.2 . .
C32 C31 C30 110.7(2) . .
C32 C31 C33 127.7(2) . .
C30 C31 C33 121.5(2) . .
C31 C32 S21 112.32(17) . .
C31 C32 S23 125.53(18) . .
S21 C32 S23 122.13(14) . .
C36 C33 C34 111.2(2) . .
C36 C33 C31 127.2(2) . .
C34 C33 C31 121.7(2) . .
C33 C34 C35 112.3(2) . .
C33 C34 H34 123.8 . .
C35 C34 H34 123.8 . .
C34 C35 S22 109.86(18) . .
C34 C35 H35 125.1 . .
S22 C35 H35 125.1 . .
C33 C36 S22 111.57(19) . .
C33 C36 H36 124.2 . .
S22 C36 H36 124.2 . .
C38 C37 S23 103.1(3) . .
C38 C37 H37A 111.1 . .
S23 C37 H37A 111.1 . .
C38 C37 H37B 111.1 . .
S23 C37 H37B 111.1 . .
H37A C37 H37B 109.1 . .
C39 C38 C37 113.6(4) . .
C39 C38 H38A 108.8 . .
C37 C38 H38A 108.8 . .
C39 C38 H38B 108.8 . .
C37 C38 H38B 108.8 . .
H38A C38 H38B 107.7 . .
C40 C39 C38 108.3(4) . .
C40 C39 H39A 110.0 . .
C38 C39 H39A 110.0 . .
C40 C39 H39B 110.0 . .
C38 C39 H39B 110.0 . .
H39A C39 H39B 108.4 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38A C37A S23 130.4(5) . .
C38A C37A H37C 104.7 . .
S23 C37A H37C 104.7 . .
C38A C37A H37D 104.7 . .
S23 C37A H37D 104.7 . .
H37C C37A H37D 105.7 . .
C37A C38A C39A 153.9(10) . .
C37A C38A H38C 98.0 . .
C39A C38A H38C 98.0 . .
C37A C38A H38D 98.0 . .
C39A C38A H38D 98.0 . .
H38C C38A H38D 103.7 . .
C40A C39A C38A 125.3(11) . .
C40A C39A H39C 106.0 . .
C38A C39A H39C 106.0 . .
C40A C39A H39D 106.0 . .
C38A C39A H39D 106.0 . .
H39C C39A H39D 106.3 . .
C39A C40A H40D 109.5 . .
C39A C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C39A C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C1 1.870(3) .
Cr1 C5 1.899(2) .
Cr1 C3 1.901(2) .
Cr1 C2 1.902(3) .
Cr1 C4 1.902(3) .
Cr1 C6 2.082(2) .
Cr21 C21 1.867(3) .
Cr21 C25 1.898(3) .
Cr21 C24 1.900(3) .
Cr21 C22 1.909(3) .
Cr21 C23 1.914(3) .
Cr21 C26 2.080(2) .
S1 C12 1.712(2) .
S1 C9 1.744(2) .
S2 C15 1.710(2) .
S2 C16 1.711(2) .
S3 C12 1.742(2) .
S3 C17 1.812(2) .
S21 C32 1.720(2) .
S21 C29 1.748(2) .
S22 C35 1.629(3) .
S22 C36 1.707(3) .
S23 C32 1.732(2) .
S23 C37A 1.797(3) .
S23 C37 1.797(3) .
O1 C1 1.146(3) .
O2 C2 1.140(3) .
O3 C3 1.141(3) .
O4 C4 1.142(3) .
O5 C5 1.140(3) .
O6 C6 1.336(3) .
O6 C7 1.445(3) .
O21 C21 1.154(3) .
O22 C22 1.133(3) .
O23 C23 1.131(3) .
O24 C24 1.141(3) .
O25 C25 1.142(3) .
O26 C26 1.339(3) .
O26 C27 1.444(3) .
C6 C9 1.444(3) .
C7 C8 1.503(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.386(3) .
C10 C11 1.405(3) .
C10 H10 0.9500 .
C11 C12 1.396(3) .
C11 C13 1.476(3) .
C13 C16 1.365(3) .
C13 C14 1.423(3) .
C14 C15 1.371(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.523(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.521(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.512(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C26 C29 1.443(3) .
C27 C28 1.506(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.377(3) .
C30 C31 1.406(3) .
C30 H30 0.9500 .
C31 C32 1.395(3) .
C31 C33 1.471(3) .
C33 C36 1.371(3) .
C33 C34 1.414(4) .
C34 C35 1.452(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.598(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.504(6) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.442(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C37A C38A 1.326(9) .
C37A H37C 0.9900 .
C37A H37D 0.9900 .
C38A C39A 1.479(9) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C39A C40A 1.464(9) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 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
C7 O6 C6 C9 -178.3(2) . . . .
C7 O6 C6 Cr1 1.4(3) . . . .
C6 O6 C7 C8 -171.6(2) . . . .
O6 C6 C9 C10 176.8(2) . . . .
Cr1 C6 C9 C10 -2.9(3) . . . .
O6 C6 C9 S1 -0.7(2) . . . .
Cr1 C6 C9 S1 179.66(11) . . . .
C12 S1 C9 C10 0.43(17) . . . .
C12 S1 C9 C6 178.38(18) . . . .
C6 C9 C10 C11 -178.3(2) . . . .
S1 C9 C10 C11 -0.7(2) . . . .
C9 C10 C11 C12 0.7(3) . . . .
C9 C10 C11 C13 -177.9(2) . . . .
C10 C11 C12 S1 -0.3(2) . . . .
C13 C11 C12 S1 178.23(17) . . . .
C10 C11 C12 S3 -179.32(16) . . . .
C13 C11 C12 S3 -0.7(3) . . . .
C9 S1 C12 C11 -0.05(17) . . . .
C9 S1 C12 S3 178.98(14) . . . .
C17 S3 C12 C11 175.4(2) . . . .
C17 S3 C12 S1 -3.50(16) . . . .
C12 C11 C13 C16 -145.3(2) . . . .
C10 C11 C13 C16 33.1(3) . . . .
C12 C11 C13 C14 35.2(3) . . . .
C10 C11 C13 C14 -146.4(2) . . . .
C16 C13 C14 C15 0.4(3) . . . .
C11 C13 C14 C15 180.0(2) . . . .
C13 C14 C15 S2 -0.5(3) . . . .
C16 S2 C15 C14 0.36(19) . . . .
C14 C13 C16 S2 -0.2(3) . . . .
C11 C13 C16 S2 -179.71(17) . . . .
C15 S2 C16 C13 -0.10(19) . . . .
C12 S3 C17 C18 179.20(15) . . . .
S3 C17 C18 C19 179.36(15) . . . .
C17 C18 C19 C20 179.17(19) . . . .
C27 O26 C26 C29 -177.78(19) . . . .
C27 O26 C26 Cr21 1.9(3) . . . .
C26 O26 C27 C28 178.45(19) . . . .
O26 C26 C29 C30 178.8(2) . . . .
Cr21 C26 C29 C30 -1.0(3) . . . .
O26 C26 C29 S21 0.5(2) . . . .
Cr21 C26 C29 S21 -179.27(11) . . . .
C32 S21 C29 C30 -0.32(17) . . . .
C32 S21 C29 C26 178.28(18) . . . .
C26 C29 C30 C31 -177.6(2) . . . .
S21 C29 C30 C31 0.8(3) . . . .
C29 C30 C31 C32 -1.0(3) . . . .
C29 C30 C31 C33 177.48(19) . . . .
C30 C31 C32 S21 0.8(2) . . . .
C33 C31 C32 S21 -177.65(18) . . . .
C30 C31 C32 S23 179.46(16) . . . .
C33 C31 C32 S23 1.1(3) . . . .
C29 S21 C32 C31 -0.26(17) . . . .
C29 S21 C32 S23 -179.01(15) . . . .
C37A S23 C32 C31 -176.1(2) . . . .
C37 S23 C32 C31 -176.1(2) . . . .
C37A S23 C32 S21 2.47(18) . . . .
C37 S23 C32 S21 2.47(18) . . . .
C32 C31 C33 C36 -21.1(4) . . . .
C30 C31 C33 C36 160.6(2) . . . .
C32 C31 C33 C34 159.4(2) . . . .
C30 C31 C33 C34 -18.9(3) . . . .
C36 C33 C34 C35 -1.7(3) . . . .
C31 C33 C34 C35 177.9(2) . . . .
C33 C34 C35 S22 1.6(3) . . . .
C36 S22 C35 C34 -0.9(2) . . . .
C34 C33 C36 S22 1.0(3) . . . .
C31 C33 C36 S22 -178.50(18) . . . .
C35 S22 C36 C33 -0.1(2) . . . .
C32 S23 C37 C38 175.0(2) . . . .
S23 C37 C38 C39 159.2(4) . . . .
C37 C38 C39 C40 46.6(6) . . . .
C32 S23 C37A C38A 173.5(6) . . . .
S23 C37A C38A C39A -119(2) . . . .
C37A C38A C39A C40A -117(2) . . . .
