#------------------------------------------------------------------------------
#$Date: 2020-03-10 01:40:36 +0200 (Tue, 10 Mar 2020) $
#$Revision: 249209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134371.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_4134371
loop_
_publ_author_name
'Ociepa, Micha'
'Wierzba, Aleksandra J.'
'Turkowska, Joanna'
'Gryko, Dorota'
_publ_section_title
;
 Polarity-Reversal Strategy for Functionalization of Electrophilic
 Strained Molecules via Light-Driven Cobalt Catalysis.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00245
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_sum            'C62 H84 Cl Co N4 O20 S'
_chemical_formula_weight         1331.77
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
_cell_angle_alpha                95.530(2)
_cell_angle_beta                 105.779(2)
_cell_angle_gamma                100.114(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5732(2)
_cell_length_b                   12.8414(3)
_cell_length_c                   13.5828(2)
_cell_measurement_reflns_used    23080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0830
_cell_measurement_theta_min      2.7090
_cell_volume                     1563.48(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.156
_diffrn_reflns_theta_min         2.261
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 6888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         16142
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+0.3413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.833
_reflns_number_gt                15377
_reflns_number_total             16142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00245_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1563.47(6)
_cod_database_code               4134371
_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'
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
C1 C 0.3775(3) 0.1580(2) 0.55136(18) 0.0130(4) Uani 1 1 d . . . . .
H1 H 0.381224 0.091614 0.507998 0.016 Uiso 1 1 calc R U . . .
C1A C 0.1478(3) -0.2180(2) 0.47475(19) 0.0175(5) Uani 1 1 d . . . . .
H1AA H 0.220509 -0.236508 0.532912 0.026 Uiso 1 1 calc R U . . .
H1AB H 0.182649 -0.222597 0.413304 0.026 Uiso 1 1 calc R U . . .
H1AC H 0.052177 -0.268009 0.460439 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4903(3) 0.1686(2) 0.65863(18) 0.0147(5) Uani 1 1 d . . . . .
H2A H 0.519612 0.100687 0.675372 0.018 Uiso 1 1 calc R U . . .
H2B H 0.460941 0.204099 0.715562 0.018 Uiso 1 1 calc R U . . .
C3 C 0.6041(3) 0.2435(2) 0.62079(19) 0.0153(5) Uani 1 1 d . . . . .
H3 H 0.647331 0.312642 0.668928 0.018 Uiso 1 1 calc R U . . .
C4 C 0.4762(3) 0.2544(2) 0.52632(19) 0.0165(5) Uani 1 1 d . . . . .
H4A H 0.441463 0.322200 0.533450 0.020 Uiso 1 1 calc R U . . .
H4B H 0.496355 0.240854 0.459034 0.020 Uiso 1 1 calc R U . . .
C5 C 0.6519(3) 0.0519(2) 0.52520(19) 0.0158(5) Uani 1 1 d . . . . .
C6 C 0.6495(3) -0.0355(2) 0.5777(2) 0.0216(6) Uani 1 1 d . . . . .
H6 H 0.694317 -0.026002 0.650373 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5807(4) -0.1375(2) 0.5228(2) 0.0267(6) Uani 1 1 d . . . . .
H7 H 0.578719 -0.197997 0.557973 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5151(3) -0.1503(2) 0.4163(2) 0.0278(6) Uani 1 1 d . . . . .
H8 H 0.468725 -0.219699 0.378804 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5169(3) -0.0620(2) 0.3646(2) 0.0218(6) Uani 1 1 d . . . . .
H9 H 0.471934 -0.071443 0.291900 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5840(3) 0.0397(2) 0.4187(2) 0.0193(5) Uani 1 1 d . . . . .
H10 H 0.583699 0.100290 0.383746 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2023(3) 0.37989(19) 0.63538(18) 0.0118(4) Uani 1 1 d . . . . .
C12 C 0.1852(3) 0.42026(19) 0.54466(19) 0.0133(5) Uani 1 1 d . . . . .
C13 C 0.1506(3) 0.35169(19) 0.44720(18) 0.0117(4) Uani 1 1 d . . . . .
C14 C 0.1956(3) 0.5400(2) 0.54929(19) 0.0186(5) Uani 1 1 d . . . . .
H14A H 0.096627 0.555597 0.540121 0.028 Uiso 1 1 calc R U . . .
H14B H 0.234726 0.564774 0.494111 0.028 Uiso 1 1 calc R U . . .
H14C H 0.262066 0.576911 0.616632 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2096(3) 0.4439(2) 0.73793(18) 0.0137(5) Uani 1 1 d . . . . .
H15 H 0.272617 0.517125 0.747750 0.016 Uiso 1 1 calc R U . . .
C16 C 0.2863(3) 0.3770(2) 0.81579(18) 0.0162(5) Uani 1 1 d . . . . .
C17 C 0.2392(3) 0.2678(2) 0.75071(18) 0.0129(4) Uani 1 1 d . . . . .
C18 C 0.0492(3) 0.4508(2) 0.73622(19) 0.0166(5) Uani 1 1 d . . . . .
H18A H -0.003532 0.467317 0.667974 0.020 Uiso 1 1 calc R U . . .
H18B H -0.003682 0.380203 0.744580 0.020 Uiso 1 1 calc R U . . .
C19 C 0.0433(3) 0.5361(2) 0.8215(2) 0.0188(5) Uani 1 1 d . . . . .
H19A H 0.074278 0.511095 0.889262 0.023 Uiso 1 1 calc R U . . .
H19B H 0.114819 0.602764 0.823662 0.023 Uiso 1 1 calc R U . . .
C20 C -0.1088(3) 0.5602(2) 0.8051(2) 0.0240(6) Uani 1 1 d . . . . .
C21 C -0.2405(5) 0.6866(3) 0.8520(4) 0.0528(12) Uani 1 1 d . . . . .
H21A H -0.296048 0.682534 0.779072 0.079 Uiso 1 1 calc R U . . .
H21B H -0.221662 0.760135 0.887326 0.079 Uiso 1 1 calc R U . . .
H21C H -0.298517 0.638355 0.884936 0.079 Uiso 1 1 calc R U . . .
C22 C 0.4554(3) 0.4129(2) 0.8391(3) 0.0299(7) Uani 1 1 d . . . . .
H22A H 0.488925 0.483920 0.881379 0.045 Uiso 1 1 calc R U . . .
H22B H 0.480387 0.416072 0.773924 0.045 Uiso 1 1 calc R U . . .
H22C H 0.504668 0.361653 0.876735 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1149(3) 0.3880(2) 0.34021(18) 0.0123(5) Uani 1 1 d . . . . .
C26 C 0.2612(3) 0.4466(2) 0.32516(19) 0.0167(5) Uani 1 1 d . . . . .
H26A H 0.307420 0.507760 0.380509 0.025 Uiso 1 1 calc R U . . .
H26B H 0.240076 0.472083 0.257982 0.025 Uiso 1 1 calc R U . . .
H26C H 0.328945 0.397290 0.327424 0.025 Uiso 1 1 calc R U . . .
C27 C -0.0026(3) 0.4588(2) 0.32459(19) 0.0148(5) Uani 1 1 d . . . . .
H27A H 0.045536 0.531634 0.362520 0.018 Uiso 1 1 calc R U . . .
H27B H -0.037970 0.464504 0.250117 0.018 Uiso 1 1 calc R U . . .
C28 C -0.1377(3) 0.4166(2) 0.3614(2) 0.0163(5) Uani 1 1 d . . . . .
H28A H -0.216812 0.371329 0.302282 0.020 Uiso 1 1 calc R U . . .
H28B H -0.108401 0.370989 0.414970 0.020 Uiso 1 1 calc R U . . .
C29 C -0.1988(3) 0.5049(2) 0.40518(19) 0.0164(5) Uani 1 1 d . . . . .
C30 C -0.3585(4) 0.5478(3) 0.4987(3) 0.0314(7) Uani 1 1 d . . . . .
H30A H -0.403975 0.590273 0.447648 0.047 Uiso 1 1 calc R U . . .
H30B H -0.276438 0.594596 0.553300 0.047 Uiso 1 1 calc R U . . .
H30C H -0.432974 0.513251 0.529107 0.047 Uiso 1 1 calc R U . . .
C31 C 0.0511(3) 0.27873(19) 0.26708(17) 0.0115(4) Uani 1 1 d . . . . .
H31 H -0.059141 0.262494 0.253359 0.014 Uiso 1 1 calc R U . . .
C32 C 0.1141(3) 0.19688(19) 0.33208(17) 0.0110(4) Uani 1 1 d . . . . .
H32 H 0.208915 0.186526 0.318965 0.013 Uiso 1 1 calc R U . . .
C33 C 0.0836(3) 0.2748(2) 0.16155(18) 0.0145(5) Uani 1 1 d . . . . .
H33A H 0.192399 0.289092 0.173257 0.017 Uiso 1 1 calc R U . . .
H33B H 0.041154 0.202195 0.121429 0.017 Uiso 1 1 calc R U . . .
C34 C 0.0191(3) 0.3557(2) 0.09990(19) 0.0173(5) Uani 1 1 d . . . . .
C35 C -0.2043(4) 0.4063(3) 0.0190(3) 0.0380(8) Uani 1 1 d . . . . .
H35A H -0.203152 0.394265 -0.053155 0.057 Uiso 1 1 calc R U . . .
H35B H -0.153851 0.480139 0.049979 0.057 Uiso 1 1 calc R U . . .
H35C H -0.307225 0.394257 0.021235 0.057 Uiso 1 1 calc R U . . .
C36 C 0.1574(3) -0.05717(19) 0.60160(18) 0.0120(4) Uani 1 1 d . . . . .
C37 C 0.1293(3) -0.10521(19) 0.50190(18) 0.0128(5) Uani 1 1 d . . . . .
C38 C 0.0770(3) -0.05001(19) 0.41649(18) 0.0112(4) Uani 1 1 d . . . . .
C39 C 0.2371(3) 0.1738(2) 0.79159(18) 0.0132(4) Uani 1 1 d . . . . .
H39 H 0.267850 0.178539 0.864828 0.016 Uiso 1 1 calc R U . . .
C40 C 0.1933(3) 0.0727(2) 0.73345(18) 0.0119(4) Uani 1 1 d . . . . .
C41 C 0.1672(3) -0.02717(19) 0.78062(18) 0.0125(4) Uani 1 1 d . . . . .
H41 H 0.243378 -0.021102 0.849089 0.015 Uiso 1 1 calc R U . . .
C42 C 0.1899(3) -0.1120(2) 0.69902(18) 0.0127(5) Uani 1 1 d . . . . .
C43 C 0.0897(3) -0.2223(2) 0.68806(19) 0.0170(5) Uani 1 1 d . . . . .
H43A H -0.012673 -0.220442 0.650363 0.025 Uiso 1 1 calc R U . . .
H43B H 0.093428 -0.240723 0.756942 0.025 Uiso 1 1 calc R U . . .
H43C H 0.124270 -0.276044 0.649879 0.025 Uiso 1 1 calc R U . . .
C44 C 0.3569(3) -0.1177(2) 0.72825(18) 0.0147(5) Uani 1 1 d . . . . .
H44A H 0.379633 -0.146310 0.665366 0.018 Uiso 1 1 calc R U . . .
H44B H 0.417828 -0.044345 0.752849 0.018 Uiso 1 1 calc R U . . .
C45 C 0.4008(3) -0.1867(2) 0.81081(19) 0.0171(5) Uani 1 1 d . . . . .
C46 C 0.4716(4) -0.1919(3) 0.9909(2) 0.0327(7) Uani 1 1 d . . . . .
H46A H 0.406623 -0.262823 0.979029 0.049 Uiso 1 1 calc R U . . .
H46B H 0.470313 -0.151407 1.055533 0.049 Uiso 1 1 calc R U . . .
H46C H 0.573149 -0.199787 0.995960 0.049 Uiso 1 1 calc R U . . .
C47 C -0.0021(3) -0.10566(19) 0.30687(17) 0.0126(4) Uani 1 1 d . . . . .
H47 H 0.060728 -0.153648 0.287053 0.015 Uiso 1 1 calc R U . . .
C48 C 0.0042(3) -0.01072(19) 0.24284(17) 0.0123(4) Uani 1 1 d . . . . .
C49 C 0.0140(3) 0.08686(18) 0.32649(17) 0.0106(4) Uani 1 1 d . . . . .
C50 C -0.1400(3) 0.1008(2) 0.33060(19) 0.0142(5) Uani 1 1 d . . . . .
H50A H -0.129426 0.157360 0.387571 0.021 Uiso 1 1 calc R U . . .
H50B H -0.195421 0.033423 0.341808 0.021 Uiso 1 1 calc R U . . .
H50C H -0.193754 0.120390 0.265068 0.021 Uiso 1 1 calc R U . . .
C51 C -0.1546(3) -0.1760(2) 0.29817(19) 0.0151(5) Uani 1 1 d . . . . .
H51A H -0.151716 -0.200981 0.365273 0.018 Uiso 1 1 calc R U . . .
H51B H -0.231371 -0.132454 0.283137 0.018 Uiso 1 1 calc R U . . .
C52 C -0.1972(3) -0.2734(2) 0.2128(2) 0.0192(5) Uani 1 1 d . . . . .
H52A H -0.201664 -0.248410 0.145543 0.023 Uiso 1 1 calc R U . . .
H52B H -0.119711 -0.316371 0.227284 0.023 Uiso 1 1 calc R U . . .
C53 C -0.3445(3) -0.3425(2) 0.2057(2) 0.0197(5) Uani 1 1 d . . . . .
C54 C -0.4849(3) -0.5193(2) 0.1684(3) 0.0294(6) Uani 1 1 d . . . . .
H54A H -0.572296 -0.495213 0.129111 0.044 Uiso 1 1 calc R U . . .
H54B H -0.488405 -0.522559 0.239471 0.044 Uiso 1 1 calc R U . . .
H54C H -0.484081 -0.590490 0.135582 0.044 Uiso 1 1 calc R U . . .
C55 C 0.1489(3) 0.0000(2) 0.20976(18) 0.0142(5) Uani 1 1 d . . . . .
H55A H 0.162469 0.065553 0.177500 0.017 Uiso 1 1 calc R U . . .
H55B H 0.235054 0.007565 0.271937 0.017 Uiso 1 1 calc R U . . .
C56 C 0.0086(3) -0.0471(2) 0.79289(19) 0.0150(5) Uani 1 1 d . . . . .
H56A H -0.064623 -0.052637 0.724242 0.018 Uiso 1 1 calc R U . . .
H56B H -0.011100 -0.116239 0.818480 0.018 Uiso 1 1 calc R U . . .
C57 C -0.0127(3) 0.0413(2) 0.86731(19) 0.0159(5) Uani 1 1 d . . . . .
H57A H 0.056591 0.044101 0.936950 0.019 Uiso 1 1 calc R U . . .
H57B H 0.012330 0.110964 0.843878 0.019 Uiso 1 1 calc R U . . .
C58 C -0.1689(3) 0.0247(2) 0.87451(18) 0.0158(5) Uani 1 1 d . . . . .
C59 C 0.1443(3) -0.0962(2) 0.1338(2) 0.0182(5) Uani 1 1 d . . . . .
C60 C 0.1876(4) -0.2727(2) 0.1192(3) 0.0318(7) Uani 1 1 d . . . . .
H60A H 0.183785 -0.260840 0.048343 0.048 Uiso 1 1 calc R U . . .
H60B H 0.095638 -0.320774 0.118441 0.048 Uiso 1 1 calc R U . . .
H60C H 0.272415 -0.305033 0.147821 0.048 Uiso 1 1 calc R U . . .
C61 C -0.3325(3) 0.1048(2) 0.9453(2) 0.0224(6) Uani 1 1 d . . . . .
H61A H -0.398340 0.115392 0.879514 0.034 Uiso 1 1 calc R U . . .
H61B H -0.328400 0.161801 1.000090 0.034 Uiso 1 1 calc R U . . .
H61C H -0.370656 0.035253 0.962639 0.034 Uiso 1 1 calc R U . . .
C62 C -0.1295(3) -0.0221(2) 0.14648(18) 0.0178(5) Uani 1 1 d . . . . .
H62A H -0.127685 -0.079920 0.094457 0.027 Uiso 1 1 calc R U . . .
H62B H -0.124506 0.045161 0.117864 0.027 Uiso 1 1 calc R U . . .
H62C H -0.221588 -0.038913 0.165640 0.027 Uiso 1 1 calc R U . . .
C63 C 0.2455(4) 0.3777(2) 0.9171(2) 0.0297(7) Uani 1 1 d . . . . .
H63A H 0.265031 0.451630 0.951613 0.045 Uiso 1 1 calc R U . . .
H63B H 0.305396 0.336660 0.962263 0.045 Uiso 1 1 calc R U . . .
H63C H 0.139969 0.345262 0.902279 0.045 Uiso 1 1 calc R U . . .
N1 N 0.2039(2) 0.27394(16) 0.64798(15) 0.0108(4) Uani 1 1 d . . . . .
N2 N 0.1663(2) 0.05216(16) 0.62996(15) 0.0110(4) Uani 1 1 d . . . . .
N3 N 0.0875(2) 0.05246(16) 0.42606(15) 0.0110(4) Uani 1 1 d . . . . .
N4 N 0.1455(2) 0.24950(16) 0.44133(15) 0.0106(4) Uani 1 1 d . . . . .
O1 O 0.8133(2) 0.24124(16) 0.53051(14) 0.0220(4) Uani 1 1 d . . . . .
O2 O 0.8362(2) 0.16533(16) 0.69411(14) 0.0224(4) Uani 1 1 d . . . . .
O3 O -0.1006(3) 0.65525(17) 0.8588(2) 0.0360(6) Uani 1 1 d . . . . .
O4 O -0.2235(3) 0.5021(2) 0.7533(2) 0.0441(6) Uani 1 1 d . . . . .
O5 O -0.1606(2) 0.59855(16) 0.40356(18) 0.0292(5) Uani 1 1 d . . . . .
O6 O -0.3027(2) 0.46714(17) 0.44865(18) 0.0292(5) Uani 1 1 d . . . . .
O7 O 0.0880(2) 0.43150(16) 0.07526(15) 0.0250(4) Uani 1 1 d . . . . .
O8 O 0.4192(2) -0.13510(16) 0.90541(14) 0.0205(4) Uani 1 1 d . . . . .
O9 O -0.1286(2) 0.33327(17) 0.07606(14) 0.0238(4) Uani 1 1 d . . . . .
O10 O 0.4160(2) -0.27768(16) 0.79445(16) 0.0291(5) Uani 1 1 d . . . . .
O11 O -0.4453(2) -0.31229(19) 0.2282(2) 0.0385(6) Uani 1 1 d . . . . .
O12 O -0.3517(2) -0.44483(16) 0.16983(16) 0.0256(4) Uani 1 1 d . . . . .
O13 O -0.2691(2) -0.05081(16) 0.83142(15) 0.0223(4) Uani 1 1 d . . . . .
O14 O -0.1842(2) 0.10787(15) 0.93566(14) 0.0192(4) Uani 1 1 d . . . . .
O15 O 0.0886(3) -0.10755(18) 0.04184(15) 0.0340(5) Uani 1 1 d . . . . .
O16 O 0.2040(2) -0.17143(15) 0.18242(14) 0.0209(4) Uani 1 1 d . . . . .
O17 O 0.6095(3) 0.23086(18) 1.15337(17) 0.0337(5) Uani 1 1 d . . . . .
O18 O 0.4804(3) 0.05922(17) 1.15850(17) 0.0312(5) Uani 1 1 d . . . . .
O19 O 0.4368(2) 0.21042(18) 1.24810(16) 0.0283(5) Uani 1 1 d . . . . .
O20 O 0.3534(3) 0.1773(2) 1.06693(16) 0.0379(6) Uani 1 1 d . . . . .
S1 S 0.74415(6) 0.18048(5) 0.59508(5) 0.01546(12) Uani 1 1 d . . . . .
Co1 Co 0.16815(3) 0.15846(2) 0.54160(2) 0.00924(7) Uani 1 1 d . . . . .
Cl1 Cl 0.46958(7) 0.16903(5) 1.15598(5) 0.01793(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
C2 C1 C4 90.23(18) . . ?
C2 C1 Co1 119.10(15) . . ?
C4 C1 Co1 120.36(17) . . ?
C1 C2 C3 88.56(18) . . ?
C2 C3 C4 89.41(18) . . ?
C2 C3 S1 112.94(17) . . ?
C4 C3 S1 117.18(17) . . ?
C1 C4 C3 88.29(18) . . ?
C6 C5 C10 121.0(3) . . ?
C6 C5 S1 119.1(2) . . ?
C10 C5 S1 119.9(2) . . ?
C5 C6 C7 119.5(3) . . ?
C8 C7 C6 119.7(3) . . ?
C9 C8 C7 120.4(3) . . ?
C10 C9 C8 120.2(3) . . ?
C9 C10 C5 119.1(3) . . ?
C12 C11 N1 126.1(2) . . ?
C12 C11 C15 124.3(2) . . ?
N1 C11 C15 109.38(19) . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 C14 117.5(2) . . ?
C13 C12 C14 120.9(2) . . ?
N4 C13 C12 122.1(2) . . ?
N4 C13 C25 112.4(2) . . ?
C12 C13 C25 125.4(2) . . ?
C11 C15 C16 101.23(19) . . ?
C11 C15 C18 107.92(19) . . ?
C16 C15 C18 115.8(2) . . ?
C17 C16 C63 112.6(2) . . ?
C17 C16 C15 100.59(19) . . ?
C63 C16 C15 116.6(2) . . ?
C17 C16 C22 107.8(2) . . ?
C63 C16 C22 109.8(2) . . ?
C15 C16 C22 108.8(2) . . ?
N1 C17 C39 124.5(2) . . ?
N1 C17 C16 112.0(2) . . ?
C39 C17 C16 123.5(2) . . ?
C19 C18 C15 113.0(2) . . ?
C20 C19 C18 112.7(2) . . ?
O4 C20 O3 123.8(3) . . ?
O4 C20 C19 125.6(3) . . ?
O3 C20 C19 110.5(3) . . ?
C13 C25 C26 108.4(2) . . ?
C13 C25 C27 113.15(19) . . ?
C26 C25 C27 111.3(2) . . ?
C13 C25 C31 101.52(19) . . ?
C26 C25 C31 111.80(19) . . ?
C27 C25 C31 110.3(2) . . ?
C28 C27 C25 114.2(2) . . ?
C29 C28 C27 112.9(2) . . ?
O5 C29 O6 122.3(2) . . ?
O5 C29 C28 125.9(2) . . ?
O6 C29 C28 111.9(2) . . ?
C32 C31 C33 113.39(19) . . ?
C32 C31 C25 104.36(18) . . ?
C33 C31 C25 115.1(2) . . ?
N4 C32 C31 103.65(18) . . ?
N4 C32 C49 104.22(18) . . ?
C31 C32 C49 119.5(2) . . ?
C34 C33 C31 111.73(19) . . ?
O7 C34 O9 123.1(2) . . ?
O7 C34 C33 126.3(3) . . ?
O9 C34 C33 110.5(2) . . ?
C37 C36 N2 123.9(2) . . ?
C37 C36 C42 126.1(2) . . ?
N2 C36 C42 109.90(19) . . ?
C36 C37 C38 120.7(2) . . ?
C36 C37 C1A 122.9(2) . . ?
C38 C37 C1A 116.4(2) . . ?
N3 C38 C37 123.4(2) . . ?
N3 C38 C47 112.8(2) . . ?
C37 C38 C47 123.8(2) . . ?
C17 C39 C40 124.6(2) . . ?
N2 C40 C39 125.0(2) . . ?
N2 C40 C41 112.5(2) . . ?
C39 C40 C41 122.4(2) . . ?
C40 C41 C56 109.40(19) . . ?
C40 C41 C42 101.11(18) . . ?
C56 C41 C42 114.2(2) . . ?
C43 C42 C36 114.7(2) . . ?
C43 C42 C44 111.7(2) . . ?
C36 C42 C44 107.02(19) . . ?
C43 C42 C41 112.64(19) . . ?
C36 C42 C41 101.14(18) . . ?
C44 C42 C41 108.89(19) . . ?
C45 C44 C42 113.7(2) . . ?
O10 C45 O8 123.6(2) . . ?
O10 C45 C44 124.8(2) . . ?
O8 C45 C44 111.6(2) . . ?
C38 C47 C51 111.86(19) . . ?
C38 C47 C48 102.37(18) . . ?
C51 C47 C48 118.9(2) . . ?
C62 C48 C55 109.32(19) . . ?
C62 C48 C47 115.0(2) . . ?
C55 C48 C47 107.77(19) . . ?
C62 C48 C49 111.9(2) . . ?
C55 C48 C49 111.27(19) . . ?
C47 C48 C49 101.34(17) . . ?
N3 C49 C50 106.96(18) . . ?
N3 C49 C32 102.42(18) . . ?
C50 C49 C32 110.12(19) . . ?
N3 C49 C48 103.11(18) . . ?
C50 C49 C48 111.80(19) . . ?
C32 C49 C48 120.84(18) . . ?
C52 C51 C47 112.0(2) . . ?
C53 C52 C51 111.9(2) . . ?
O11 C53 O12 122.9(3) . . ?
O11 C53 C52 125.7(3) . . ?
O12 C53 C52 111.3(2) . . ?
C59 C55 C48 111.8(2) . . ?
C57 C56 C41 112.7(2) . . ?
C58 C57 C56 112.5(2) . . ?
O13 C58 O14 123.5(2) . . ?
O13 C58 C57 126.3(2) . . ?
O14 C58 C57 110.2(2) . . ?
O15 C59 O16 123.1(2) . . ?
O15 C59 C55 125.1(3) . . ?
O16 C59 C55 111.7(2) . . ?
C17 N1 C11 108.37(19) . . ?
C17 N1 Co1 125.44(17) . . ?
C11 N1 Co1 126.17(15) . . ?
C40 N2 C36 108.7(2) . . ?
C40 N2 Co1 124.70(17) . . ?
C36 N2 Co1 126.03(15) . . ?
C38 N3 C49 111.83(19) . . ?
C38 N3 Co1 131.10(17) . . ?
C49 N3 Co1 116.98(15) . . ?
C13 N4 C32 111.91(19) . . ?
C13 N4 Co1 132.47(16) . . ?
C32 N4 Co1 115.62(15) . . ?
C20 O3 C21 116.0(3) . . ?
C29 O6 C30 114.9(2) . . ?
C45 O8 C46 115.8(2) . . ?
C34 O9 C35 116.2(2) . . ?
C53 O12 C54 115.4(2) . . ?
C58 O14 C61 116.0(2) . . ?
C59 O16 C60 116.5(2) . . ?
O1 S1 O2 118.52(12) . . ?
O1 S1 C5 109.08(11) . . ?
O2 S1 C5 107.29(12) . . ?
O1 S1 C3 108.52(12) . . ?
O2 S1 C3 106.54(11) . . ?
C5 S1 C3 106.23(11) . . ?
N3 Co1 N4 82.75(9) . . ?
N3 Co1 N1 166.04(8) . . ?
N4 Co1 N1 91.28(9) . . ?
N3 Co1 N2 90.09(9) . . ?
N4 Co1 N2 171.63(9) . . ?
N1 Co1 N2 94.73(8) . . ?
N3 Co1 C1 95.77(9) . . ?
N4 Co1 C1 94.65(9) . . ?
N1 Co1 C1 97.29(9) . . ?
N2 Co1 C1 90.36(9) . . ?
O20 Cl1 O18 110.04(15) . . ?
O20 Cl1 O17 110.12(15) . . ?
O18 Cl1 O17 109.29(14) . . ?
O20 Cl1 O19 109.02(13) . . ?
O18 Cl1 O19 109.43(13) . . ?
O17 Cl1 O19 108.92(13) . . ?
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
C1 C2 1.537(3) . ?
C1 C4 1.544(3) . ?
C1 Co1 1.974(2) . ?
C1A C37 1.513(3) . ?
C2 C3 1.552(3) . ?
C3 C4 1.551(3) . ?
C3 S1 1.776(2) . ?
C5 C6 1.386(4) . ?
C5 C10 1.396(4) . ?
C5 S1 1.771(3) . ?
C6 C7 1.395(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.390(4) . ?
C9 C10 1.386(4) . ?
C11 C12 1.363(3) . ?
C11 N1 1.390(3) . ?
C11 C15 1.525(3) . ?
C12 C13 1.439(3) . ?
C12 C14 1.517(3) . ?
C13 N4 1.298(3) . ?
C13 C25 1.537(3) . ?
C15 C16 1.539(3) . ?
C15 C18 1.548(3) . ?
C16 C17 1.508(3) . ?
C16 C63 1.528(4) . ?
C16 C22 1.538(4) . ?
C17 N1 1.357(3) . ?
C17 C39 1.377(3) . ?
C18 C19 1.536(3) . ?
C19 C20 1.504(4) . ?
C20 O4 1.203(4) . ?
C20 O3 1.338(3) . ?
C21 O3 1.447(4) . ?
C25 C26 1.545(3) . ?
C25 C27 1.550(3) . ?
C25 C31 1.558(3) . ?
C27 C28 1.540(3) . ?
C28 C29 1.509(3) . ?
C29 O5 1.198(3) . ?
C29 O6 1.334(3) . ?
C30 O6 1.440(3) . ?
C31 C32 1.536(3) . ?
C31 C33 1.546(3) . ?
C32 N4 1.497(3) . ?
C32 C49 1.544(3) . ?
C33 C34 1.508(4) . ?
C34 O7 1.205(3) . ?
C34 O9 1.333(3) . ?
C35 O9 1.442(4) . ?
C36 C37 1.367(3) . ?
C36 N2 1.401(3) . ?
C36 C42 1.542(3) . ?
C37 C38 1.437(3) . ?
C38 N3 1.293(3) . ?
C38 C47 1.514(3) . ?
C39 C40 1.384(3) . ?
C40 N2 1.349(3) . ?
C40 C41 1.500(3) . ?
C41 C56 1.552(3) . ?
C41 C42 1.563(3) . ?
C42 C43 1.533(4) . ?
C42 C44 1.556(3) . ?
C44 C45 1.511(3) . ?
C45 O10 1.210(3) . ?
C45 O8 1.339(3) . ?
C46 O8 1.452(3) . ?
C47 C51 1.544(3) . ?
C47 C48 1.566(3) . ?
C48 C62 1.536(3) . ?
C48 C55 1.557(3) . ?
C48 C49 1.580(3) . ?
C49 N3 1.492(3) . ?
C49 C50 1.531(3) . ?
C51 C52 1.535(3) . ?
C52 C53 1.502(4) . ?
C53 O11 1.202(3) . ?
C53 O12 1.340(3) . ?
C54 O12 1.447(3) . ?
C55 C59 1.518(3) . ?
C56 C57 1.525(3) . ?
C57 C58 1.504(3) . ?
C58 O13 1.209(3) . ?
C58 O14 1.342(3) . ?
C59 O15 1.201(3) . ?
C59 O16 1.345(3) . ?
C60 O16 1.447(3) . ?
C61 O14 1.455(3) . ?
N1 Co1 1.8825(19) . ?
N2 Co1 1.903(2) . ?
N3 Co1 1.8634(19) . ?
N4 Co1 1.872(2) . ?
O1 S1 1.4433(19) . ?
O2 S1 1.4454(19) . ?
O17 Cl1 1.443(2) . ?
O18 Cl1 1.435(2) . ?
O19 Cl1 1.4459(19) . ?
O20 Cl1 1.430(2) . ?
