#------------------------------------------------------------------------------
#$Date: 2022-03-17 23:56:01 +0100 (jue 17 de mar de 2022) $
#$Revision: 273755 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/98/7129865.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_7129865
loop_
_publ_author_name
'Gillen , Jonathan'
'Moore, Connor'
'Vuong, My'
'Shajahan, Juvairia'
'Anstey, Mitchell Ryan'
'Alston, Jeffrey R.'
'Bejger, Christopher Michael'
_publ_section_title
;
 Synthesis and Disassembly of an Organometallic Polymer Comprising
 Redox-active Co4S4 Clusters and Janus Biscarbene Linkers
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00953F
_journal_year                    2022
_chemical_formula_moiety         'C52 H72 Co4 N8 S4'
_chemical_formula_sum            'C52 H72 Co4 N8 S4'
_chemical_formula_weight         1173.13
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc29hh0b
_audit_creation_date             2020-12-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-12-20 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                94.342(3)
_cell_angle_beta                 95.063(3)
_cell_angle_gamma                93.514(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9073(5)
_cell_length_b                   13.2862(5)
_cell_length_c                   17.5673(6)
_cell_measurement_reflns_used    13965
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.2120
_cell_measurement_theta_min      3.6450
_cell_volume                     2985.22(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4419
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  19.00   1.00    4.09    --   -8.98 -57.00   0.00  101
  2  ω    -19.00  82.00   1.00    4.09    --    9.13  57.00 -90.00  101
  3  ω     -4.00  50.00   1.00    4.09    --    9.13 -99.00  30.00   54
  4  ω    -23.00  85.00   1.00    4.09    --    9.13  77.00 -90.00  108
  5  ω    -67.00  42.00   1.00    4.09    --    9.13 -77.00 150.00  109
  6  ω    -15.00  83.00   1.00    4.09    --    9.13  38.00-180.00   98
  7  ω     -4.00  50.00   1.00    4.09    --    9.13 -99.00  60.00   54
  8  ω     -4.00  50.00   1.00    4.09    --    9.13 -99.00-150.00   54
  9  ω     -4.00  25.00   1.00    4.09    --    9.13 -99.00   0.00   29
 10  ω     -4.00  50.00   1.00    4.09    --    9.13 -99.00 -90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0356113000
_diffrn_orient_matrix_UB_12      0.0367241000
_diffrn_orient_matrix_UB_13      -0.0124031000
_diffrn_orient_matrix_UB_21      -0.0420331000
_diffrn_orient_matrix_UB_22      0.0226455000
_diffrn_orient_matrix_UB_23      -0.0193269000
_diffrn_orient_matrix_UB_31      -0.0047893000
_diffrn_orient_matrix_UB_32      0.0319148000
_diffrn_orient_matrix_UB_33      0.0335661000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59734
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.632
_diffrn_reflns_theta_min         3.370
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         13795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0321P)²+2.7770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10150
_reflns_number_total             13795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00953f2.cif
_cod_data_source_block           g2-50
_cod_database_code               7129865
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Co4 S4 N8 C52 H72'
_chemical_oxdiff_usercomment     JG_CB_Co4S4N8C52H72
_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   0.837
_shelx_estimated_absorpt_t_min   0.580
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C21(H21), C47(H47), C50(H50), C37(H37), C34(H34), C8(H8), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C44(H44), C19(H19), C46(H46), C18(H18), C20(H20), C17(H17),
 C45(H45), C33(H33), C30(H30), C7(H7), C32(H32), C31(H31), C6(H6), C4(H4),
 C5(H5)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C51(H51A,H51B,
 H51C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C22(H22A,H22B,H22C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C),
 C35(H35A,H35B,H35C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C13(H13A,H13B,
 H13C), C9(H9A,H9B,H9C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 45 electrons were 
found in a volume of 445Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[C4H10O] per Asymmetric Unit 
which account for 42 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-12-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.876
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
Co3 Co 0.47965(3) 0.28238(3) 0.76505(2) 0.01559(9) Uani 1 1 d . . . . .
Co2 Co 0.39020(3) 0.45669(3) 0.75642(2) 0.01553(9) Uani 1 1 d . . . . .
Co4 Co 0.28127(3) 0.29044(3) 0.78772(2) 0.01545(9) Uani 1 1 d . . . . .
Co1 Co 0.34166(3) 0.30576(3) 0.64905(2) 0.01493(9) Uani 1 1 d . . . . .
S3 S 0.35108(5) 0.16984(5) 0.71548(4) 0.01699(14) Uani 1 1 d . . . . .
S1 S 0.49620(5) 0.39177(5) 0.67540(4) 0.01707(14) Uani 1 1 d . . . . .
S2 S 0.23025(5) 0.40263(5) 0.70482(4) 0.01773(14) Uani 1 1 d . . . . .
S4 S 0.41407(5) 0.37213(5) 0.86087(4) 0.01823(15) Uani 1 1 d . . . . .
N7 N 0.12177(17) 0.30917(16) 0.89889(12) 0.0164(5) Uani 1 1 d . . . . .
N3 N 0.37491(18) 0.68152(16) 0.75101(13) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.52255(18) 0.64368(16) 0.80811(12) 0.0178(5) Uani 1 1 d . . . . .
N8 N 0.20316(18) 0.17208(15) 0.91034(12) 0.0169(5) Uani 1 1 d . . . . .
N6 N 0.66694(18) 0.17587(17) 0.73152(13) 0.0224(5) Uani 1 1 d . . . . .
N5 N 0.66571(18) 0.20941(16) 0.85483(13) 0.0219(5) Uani 1 1 d . . . . .
N1 N 0.17740(19) 0.22127(17) 0.53004(13) 0.0229(5) Uani 1 1 d . . . . .
C14 C 0.4290(2) 0.60178(19) 0.77407(14) 0.0169(6) Uani 1 1 d . . . . .
N2 N 0.3174(2) 0.26733(19) 0.47808(13) 0.0285(6) Uani 1 1 d . . . . .
C40 C 0.1908(2) 0.25045(19) 0.86510(14) 0.0172(6) Uani 1 1 d . . . . .
C1 C 0.2766(2) 0.26261(19) 0.54653(15) 0.0183(6) Uani 1 1 d . . . . .
C24 C 0.6022(2) 0.5846(2) 0.84587(15) 0.0200(6) Uani 1 1 d . . . . .
H24 H 0.574573 0.513839 0.840202 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4339(2) 0.7727(2) 0.76980(15) 0.0210(6) Uani 1 1 d . . . . .
C21 C 0.2667(2) 0.6695(2) 0.71588(16) 0.0232(6) Uani 1 1 d . . . . .
H21 H 0.246044 0.596909 0.712496 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5288(2) 0.74865(19) 0.80578(15) 0.0192(6) Uani 1 1 d . . . . .
C27 C 0.6097(2) 0.21808(19) 0.78618(16) 0.0208(6) Uani 1 1 d . . . . .
C42 C 0.1463(2) 0.1832(2) 0.97376(14) 0.0187(6) Uani 1 1 d . . . . .
C41 C 0.0950(2) 0.2721(2) 0.96659(15) 0.0188(6) Uani 1 1 d . . . . .
C43 C 0.1320(2) 0.1243(2) 1.03451(15) 0.0228(6) Uani 1 1 d . . . . .
H43 H 0.165111 0.064484 1.038917 0.027 Uiso 1 1 calc R U . . .
C47 C 0.0860(2) 0.4014(2) 0.86632(16) 0.0226(6) Uani 1 1 d . . . . .
H47 H 0.110499 0.401801 0.815105 0.027 Uiso 1 1 calc R U . . .
C50 C 0.2702(2) 0.0894(2) 0.89318(15) 0.0215(6) Uani 1 1 d . . . . .
H50 H 0.300033 0.102859 0.845279 0.026 Uiso 1 1 calc R U . . .
C44 C 0.0672(2) 0.1575(2) 1.08812(16) 0.0275(7) Uani 1 1 d . . . . .
H44 H 0.055873 0.118858 1.128946 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7591(2) 0.1660(2) 0.84374(18) 0.0261(7) Uani 1 1 d . . . . .
C19 C 0.4930(3) 0.9472(2) 0.78421(17) 0.0284(7) Uani 1 1 d . . . . .
H19 H 0.481827 1.014661 0.777999 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6342(2) 0.1687(2) 0.64907(16) 0.0256(7) Uani 1 1 d . . . . .
H37 H 0.565091 0.195376 0.643232 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7599(2) 0.1442(2) 0.76504(19) 0.0274(7) Uani 1 1 d . . . . .
C26 C 0.7025(2) 0.5890(2) 0.80699(18) 0.0307(7) Uani 1 1 d . . . . .
H26A H 0.687226 0.570346 0.753113 0.046 Uiso 1 1 calc R U . . .
H26B H 0.748945 0.542828 0.828780 0.046 Uiso 1 1 calc R U . . .
H26C H 0.734814 0.656429 0.814472 0.046 Uiso 1 1 calc R U . . .
C48 C 0.1396(3) 0.4936(2) 0.91322(18) 0.0312(7) Uani 1 1 d . . . . .
H48A H 0.121925 0.493421 0.965171 0.047 Uiso 1 1 calc R U . . .
H48B H 0.116958 0.553829 0.891807 0.047 Uiso 1 1 calc R U . . .
H48C H 0.213692 0.491907 0.912374 0.047 Uiso 1 1 calc R U . . .
C46 C 0.0316(2) 0.3060(2) 1.02189(15) 0.0239(6) Uani 1 1 d . . . . .
H46 H -0.000930 0.366166 1.018172 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1535(3) 0.2032(2) 0.45139(16) 0.0268(7) Uani 1 1 d . . . . .
C18 C 0.5875(3) 0.9223(2) 0.81956(17) 0.0279(7) Uani 1 1 d . . . . .
H18 H 0.638824 0.973509 0.835771 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4151(2) 0.8728(2) 0.75800(16) 0.0240(6) Uani 1 1 d . . . . .
H20 H 0.352330 0.889240 0.733386 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6072(2) 0.8232(2) 0.83123(16) 0.0246(6) Uani 1 1 d . . . . .
H17 H 0.670414 0.807065 0.855225 0.029 Uiso 1 1 calc R U . . .
C52 C 0.3608(2) 0.0898(2) 0.95439(17) 0.0268(7) Uani 1 1 d . . . . .
H52A H 0.396512 0.155826 0.961407 0.040 Uiso 1 1 calc R U . . .
H52B H 0.408134 0.040944 0.938719 0.040 Uiso 1 1 calc R U . . .
H52C H 0.335079 0.072836 1.001765 0.040 Uiso 1 1 calc R U . . .
C51 C 0.2067(2) -0.0115(2) 0.87843(16) 0.0268(7) Uani 1 1 d . . . . .
H51A H 0.174050 -0.026455 0.923664 0.040 Uiso 1 1 calc R U . . .
H51B H 0.251817 -0.063760 0.865632 0.040 Uiso 1 1 calc R U . . .
H51C H 0.154165 -0.007866 0.836680 0.040 Uiso 1 1 calc R U . . .
C45 C 0.0185(2) 0.2474(2) 1.08255(16) 0.0290(7) Uani 1 1 d . . . . .
H45 H -0.023660 0.268476 1.120178 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6319(2) 0.2470(2) 0.92911(16) 0.0265(7) Uani 1 1 d . . . . .
H34 H 0.560075 0.266107 0.919220 0.032 Uiso 1 1 calc R U . . .
C33 C 0.8422(2) 0.1438(2) 0.8946(2) 0.0346(8) Uani 1 1 d . . . . .
H33 H 0.842043 0.157818 0.947236 0.042 Uiso 1 1 calc R U . . .
C38 C 0.7061(3) 0.2358(3) 0.6075(2) 0.0396(8) Uani 1 1 d . . . . .
H38A H 0.709399 0.303831 0.630627 0.059 Uiso 1 1 calc R U . . .
H38B H 0.679713 0.234691 0.554545 0.059 Uiso 1 1 calc R U . . .
H38C H 0.774639 0.211212 0.610883 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2436(3) 0.2314(2) 0.41825(17) 0.0343(8) Uani 1 1 d . . . . .
C49 C -0.0318(2) 0.4007(2) 0.85546(18) 0.0328(7) Uani 1 1 d . . . . .
H49A H -0.059609 0.338105 0.828228 0.049 Uiso 1 1 calc R U . . .
H49B H -0.051649 0.456125 0.826614 0.049 Uiso 1 1 calc R U . . .
H49C H -0.058854 0.407327 0.904642 0.049 Uiso 1 1 calc R U . . .
C30 C 0.8437(2) 0.1001(2) 0.7341(2) 0.0364(8) Uani 1 1 d . . . . .
H30 H 0.844450 0.085487 0.681516 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2569(3) 0.7010(3) 0.63469(18) 0.0396(8) Uani 1 1 d . . . . .
H22A H 0.277991 0.771572 0.635079 0.059 Uiso 1 1 calc R U . . .
H22B H 0.185793 0.689181 0.613261 0.059 Uiso 1 1 calc R U . . .
H22C H 0.300824 0.662100 0.604216 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0628(3) 0.1643(2) 0.40673(18) 0.0362(8) Uani 1 1 d . . . . .
H7 H 0.002947 0.143582 0.428816 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1091(3) 0.1953(3) 0.58950(18) 0.0354(8) Uani 1 1 d . . . . .
H8 H 0.147419 0.218133 0.639066 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6178(3) 0.6159(2) 0.93139(16) 0.0321(7) Uani 1 1 d . . . . .
H25A H 0.644566 0.685251 0.939429 0.048 Uiso 1 1 calc R U . . .
H25B H 0.666412 0.573740 0.955721 0.048 Uiso 1 1 calc R U . . .
H25C H 0.552283 0.608343 0.953006 0.048 Uiso 1 1 calc R U . . .
C32 C 0.9250(3) 0.0999(2) 0.8629(2) 0.0426(10) Uani 1 1 d . . . . .
H32 H 0.981604 0.084114 0.895270 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1937(3) 0.7211(3) 0.7672(2) 0.0366(8) Uani 1 1 d . . . . .
H23A H 0.207819 0.702797 0.818695 0.055 Uiso 1 1 calc R U . . .
H23B H 0.122783 0.699943 0.748956 0.055 Uiso 1 1 calc R U . . .
H23C H 0.204276 0.793100 0.766234 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4281(3) 0.2973(3) 0.47060(18) 0.0362(8) Uani 1 1 d . . . . .
H11 H 0.460975 0.317247 0.522404 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6298(3) 0.1662(2) 0.98570(19) 0.0378(8) Uani 1 1 d . . . . .
H36A H 0.595557 0.104754 0.960779 0.057 Uiso 1 1 calc R U . . .
H36B H 0.592741 0.188622 1.028177 0.057 Uiso 1 1 calc R U . . .
H36C H 0.699950 0.154162 1.003956 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6216(3) 0.0586(2) 0.61559(19) 0.0367(8) Uani 1 1 d . . . . .
H39A H 0.688028 0.029671 0.619824 0.055 Uiso 1 1 calc R U . . .
H39B H 0.595288 0.055915 0.562577 0.055 Uiso 1 1 calc R U . . .
H39C H 0.573633 0.021103 0.643322 0.055 Uiso 1 1 calc R U . . .
C31 C 0.9257(3) 0.0791(2) 0.7852(2) 0.0433(9) Uani 1 1 d . . . . .
H31 H 0.983037 0.050056 0.766432 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0664(3) 0.1581(3) 0.3281(2) 0.0514(11) Uani 1 1 d . . . . .
H6 H 0.006202 0.137284 0.296388 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6974(3) 0.3424(2) 0.9611(2) 0.0400(9) Uani 1 1 d . . . . .
H35A H 0.768120 0.326220 0.973147 0.060 Uiso 1 1 calc R U . . .
H35B H 0.669982 0.369768 1.006739 0.060 Uiso 1 1 calc R U . . .
H35C H 0.695343 0.391357 0.923624 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4394(3) 0.3870(3) 0.4253(2) 0.0502(10) Uani 1 1 d . . . . .
H12A H 0.416666 0.367773 0.372381 0.075 Uiso 1 1 calc R U . . .
H12B H 0.511178 0.412110 0.429808 0.075 Uiso 1 1 calc R U . . .
H12C H 0.397613 0.438855 0.444449 0.075 Uiso 1 1 calc R U . . .
C10 C 0.0908(3) 0.0827(3) 0.5881(2) 0.0548(11) Uani 1 1 d . . . . .
H10A H 0.049281 0.057708 0.541701 0.082 Uiso 1 1 calc R U . . .
H10B H 0.054927 0.065928 0.631485 0.082 Uiso 1 1 calc R U . . .
H10C H 0.156528 0.052412 0.590111 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2489(3) 0.2186(3) 0.33937(19) 0.0503(10) Uani 1 1 d . . . . .
H4 H 0.310402 0.233701 0.317429 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4840(3) 0.2079(3) 0.4391(2) 0.0503(10) Uani 1 1 d . . . . .
H13A H 0.472537 0.151566 0.469091 0.075 Uiso 1 1 calc R U . . .
H13B H 0.557423 0.226353 0.441425 0.075 Uiso 1 1 calc R U . . .
H13C H 0.457515 0.189543 0.386749 0.075 Uiso 1 1 calc R U . . .
C9 C 0.0096(3) 0.2515(3) 0.5843(2) 0.0581(11) Uani 1 1 d . . . . .
H9A H 0.027036 0.322401 0.581811 0.087 Uiso 1 1 calc R U . . .
H9B H -0.026933 0.241713 0.628733 0.087 Uiso 1 1 calc R U . . .
H9C H -0.034023 0.225827 0.539038 0.087 Uiso 1 1 calc R U . . .
C5 C 0.1584(4) 0.1824(3) 0.2951(2) 0.0638(13) Uani 1 1 d . . . . .
H5 H 0.158869 0.174042 0.242077 0.077 Uiso 1 1 calc R U . . .
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'
Co Co 0.3494 0.9721 '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'
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
Co4 Co3 Co2 60.452(14) . . ?
Co4 Co3 Co1 60.169(13) . . ?
Co1 Co3 Co2 60.137(13) . . ?
S3 Co3 Co2 102.25(2) . . ?
S3 Co3 Co4 54.31(2) . . ?
S3 Co3 Co1 53.66(2) . . ?
S3 Co3 S1 104.90(3) . . ?
S3 Co3 S4 105.60(3) . . ?
S1 Co3 Co2 53.18(2) . . ?
S1 Co3 Co4 101.62(2) . . ?
S1 Co3 Co1 53.74(2) . . ?
S1 Co3 S4 104.19(3) . . ?
S4 Co3 Co2 53.31(2) . . ?
S4 Co3 Co4 53.48(2) . . ?
S4 Co3 Co1 101.20(2) . . ?
C27 Co3 Co2 145.80(8) . . ?
C27 Co3 Co4 147.72(8) . . ?
C27 Co3 Co1 139.69(8) . . ?
C27 Co3 S3 111.49(8) . . ?
C27 Co3 S1 110.43(9) . . ?
C27 Co3 S4 119.09(8) . . ?
Co3 Co2 Co4 59.296(13) . . ?
Co1 Co2 Co3 59.491(13) . . ?
Co1 Co2 Co4 59.566(13) . . ?
S1 Co2 Co3 53.66(2) . . ?
S1 Co2 Co4 101.05(2) . . ?
S1 Co2 Co1 53.58(2) . . ?
S1 Co2 S2 104.58(3) . . ?
S1 Co2 S4 105.12(3) . . ?
S2 Co2 Co3 100.98(2) . . ?
S2 Co2 Co4 53.79(2) . . ?
S2 Co2 Co1 53.45(2) . . ?
S4 Co2 Co3 53.81(2) . . ?
S4 Co2 Co4 53.11(2) . . ?
S4 Co2 Co1 101.06(2) . . ?
S4 Co2 S2 104.40(3) . . ?
C14 Co2 Co3 138.74(8) . . ?
C14 Co2 Co4 151.32(8) . . ?
C14 Co2 Co1 144.14(8) . . ?
C14 Co2 S1 107.39(8) . . ?
C14 Co2 S2 120.06(8) . . ?
C14 Co2 S4 114.00(8) . . ?
Co3 Co4 Co2 60.253(13) . . ?
Co3 Co4 Co1 59.956(13) . . ?
Co1 Co4 Co2 60.000(13) . . ?
S3 Co4 Co3 53.77(2) . . ?
S3 Co4 Co2 101.66(2) . . ?
S3 Co4 Co1 53.45(2) . . ?
S2 Co4 Co3 101.35(2) . . ?
S2 Co4 Co2 53.27(2) . . ?
S2 Co4 Co1 53.52(2) . . ?
S2 Co4 S3 104.56(3) . . ?
S4 Co4 Co3 54.30(2) . . ?
S4 Co4 Co2 53.41(2) . . ?
S4 Co4 Co1 101.66(2) . . ?
S4 Co4 S3 105.87(3) . . ?
S4 Co4 S2 104.19(3) . . ?
C40 Co4 Co3 136.92(8) . . ?
C40 Co4 Co2 137.52(7) . . ?
C40 Co4 Co1 157.28(8) . . ?
C40 Co4 S3 119.13(8) . . ?
C40 Co4 S2 120.09(8) . . ?
C40 Co4 S4 101.06(8) . . ?
Co3 Co1 Co2 60.373(13) . . ?
Co3 Co1 Co4 59.875(13) . . ?
Co4 Co1 Co2 60.434(13) . . ?
S3 Co1 Co3 53.92(2) . . ?
S3 Co1 Co2 102.65(2) . . ?
S3 Co1 Co4 54.24(2) . . ?
S3 Co1 S1 105.37(3) . . ?
S3 Co1 S2 105.98(3) . . ?
S1 Co1 Co3 53.98(2) . . ?
S1 Co1 Co2 53.33(2) . . ?
S1 Co1 Co4 101.56(2) . . ?
S2 Co1 Co3 101.82(2) . . ?
S2 Co1 Co2 53.61(2) . . ?
S2 Co1 Co4 54.20(2) . . ?
S2 Co1 S1 104.49(3) . . ?
C1 Co1 Co3 150.34(8) . . ?
C1 Co1 Co2 147.39(8) . . ?
C1 Co1 Co4 133.16(8) . . ?
C1 Co1 S3 108.09(8) . . ?
C1 Co1 S1 125.25(9) . . ?
C1 Co1 S2 106.28(8) . . ?
Co3 S3 Co4 71.93(2) . . ?
Co1 S3 Co3 72.42(2) . . ?
Co1 S3 Co4 72.31(2) . . ?
Co2 S1 Co3 73.17(2) . . ?
Co2 S1 Co1 73.10(2) . . ?
Co1 S1 Co3 72.28(2) . . ?
Co2 S2 Co4 72.94(2) . . ?
Co1 S2 Co2 72.94(2) . . ?
Co1 S2 Co4 72.28(2) . . ?
Co2 S4 Co3 72.87(2) . . ?
Co4 S4 Co3 72.22(2) . . ?
Co4 S4 Co2 73.48(2) . . ?
C40 N7 C41 111.2(2) . . ?
C40 N7 C47 122.3(2) . . ?
C41 N7 C47 126.5(2) . . ?
C14 N3 C15 110.8(2) . . ?
C14 N3 C21 122.9(2) . . ?
C15 N3 C21 126.2(2) . . ?
C14 N4 C24 123.4(2) . . ?
C14 N4 C16 111.0(2) . . ?
C16 N4 C24 125.5(2) . . ?
C40 N8 C42 111.0(2) . . ?
C40 N8 C50 123.1(2) . . ?
C42 N8 C50 125.9(2) . . ?
C27 N6 C37 123.6(2) . . ?
C27 N6 C29 110.7(2) . . ?
C29 N6 C37 125.6(2) . . ?
C27 N5 C28 110.7(2) . . ?
C27 N5 C34 123.2(2) . . ?
C28 N5 C34 126.0(2) . . ?
C1 N1 C2 110.9(2) . . ?
C1 N1 C8 123.0(2) . . ?
C2 N1 C8 126.1(2) . . ?
N3 C14 Co2 128.99(19) . . ?
N4 C14 Co2 125.31(19) . . ?
N4 C14 N3 105.5(2) . . ?
C1 N2 C3 110.5(3) . . ?
C1 N2 C11 123.6(2) . . ?
C3 N2 C11 125.7(3) . . ?
N7 C40 Co4 126.16(19) . . ?
N7 C40 N8 105.4(2) . . ?
N8 C40 Co4 126.3(2) . . ?
N1 C1 Co1 125.2(2) . . ?
N2 C1 Co1 128.8(2) . . ?
N2 C1 N1 106.0(2) . . ?
N4 C24 H24 106.8 . . ?
N4 C24 C26 111.9(2) . . ?
N4 C24 C25 110.4(2) . . ?
C26 C24 H24 106.8 . . ?
C26 C24 C25 113.5(2) . . ?
C25 C24 H24 106.8 . . ?
N3 C15 C16 106.5(2) . . ?
N3 C15 C20 132.8(3) . . ?
C16 C15 C20 120.6(3) . . ?
N3 C21 H21 106.5 . . ?
N3 C21 C22 112.2(2) . . ?
N3 C21 C23 111.1(2) . . ?
C22 C21 H21 106.5 . . ?
C22 C21 C23 113.4(3) . . ?
C23 C21 H21 106.5 . . ?
C15 C16 N4 106.2(2) . . ?
C17 C16 N4 132.5(3) . . ?
C17 C16 C15 121.4(2) . . ?
N6 C27 Co3 124.99(19) . . ?
N5 C27 Co3 129.3(2) . . ?
N5 C27 N6 105.6(2) . . ?
N8 C42 C41 106.1(2) . . ?
C43 C42 N8 132.9(3) . . ?
C43 C42 C41 121.0(3) . . ?
N7 C41 C42 106.3(2) . . ?
N7 C41 C46 133.0(3) . . ?
C46 C41 C42 120.7(3) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 C42 117.8(3) . . ?
C44 C43 H43 121.1 . . ?
N7 C47 H47 106.6 . . ?
N7 C47 C48 109.3(2) . . ?
N7 C47 C49 112.3(2) . . ?
C48 C47 H47 106.6 . . ?
C49 C47 H47 106.6 . . ?
C49 C47 C48 114.9(2) . . ?
N8 C50 H50 106.8 . . ?
N8 C50 C52 111.0(2) . . ?
N8 C50 C51 111.1(2) . . ?
C52 C50 H50 106.8 . . ?
C52 C50 C51 113.9(2) . . ?
C51 C50 H50 106.8 . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
N5 C28 C29 106.6(2) . . ?
N5 C28 C33 132.4(3) . . ?
C29 C28 C33 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
N6 C37 H37 106.8 . . ?
N6 C37 C38 110.9(3) . . ?
N6 C37 C39 111.3(2) . . ?
C38 C37 H37 106.8 . . ?
C38 C37 C39 113.8(3) . . ?
C39 C37 H37 106.8 . . ?
N6 C29 C28 106.3(3) . . ?
N6 C29 C30 132.3(3) . . ?
C28 C29 C30 121.4(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C46 H46 121.0 . . ?
C45 C46 C41 118.0(3) . . ?
C45 C46 H46 121.0 . . ?
N1 C2 C3 106.0(2) . . ?
N1 C2 C7 132.5(3) . . ?
C3 C2 C7 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C15 C20 H20 121.1 . . ?
C19 C20 C15 117.8(3) . . ?
C19 C20 H20 121.1 . . ?
C16 C17 H17 121.2 . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 H17 121.2 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
N5 C34 H34 107.0 . . ?
N5 C34 C36 112.5(2) . . ?
N5 C34 C35 110.4(3) . . ?
C36 C34 H34 107.0 . . ?
C36 C34 C35 112.6(3) . . ?
C35 C34 H34 107.0 . . ?
C28 C33 H33 121.6 . . ?
C32 C33 C28 116.9(3) . . ?
C32 C33 H33 121.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C3 C2 106.6(3) . . ?
N2 C3 C4 131.9(3) . . ?
C2 C3 C4 121.5(3) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C29 C30 H30 121.6 . . ?
C31 C30 C29 116.8(3) . . ?
C31 C30 H30 121.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C7 H7 121.7 . . ?
C6 C7 C2 116.7(3) . . ?
C6 C7 H7 121.7 . . ?
N1 C8 H8 106.8 . . ?
N1 C8 C10 109.9(3) . . ?
N1 C8 C9 112.0(3) . . ?
C10 C8 H8 106.8 . . ?
C10 C8 C9 114.1(3) . . ?
C9 C8 H8 106.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.9(3) . . ?
C31 C32 H32 119.1 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C11 H11 107.0 . . ?
N2 C11 C12 111.8(3) . . ?
N2 C11 C13 110.9(3) . . ?
C12 C11 H11 107.0 . . ?
C12 C11 C13 112.7(3) . . ?
C13 C11 H11 107.0 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(3) . . ?
C32 C31 H31 119.0 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 H4 121.5 . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 H4 121.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
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
Co3 Co2 2.6589(5) . ?
Co3 Co4 2.6332(5) . ?
Co3 Co1 2.6353(5) . ?
Co3 S3 2.2342(7) . ?
Co3 S1 2.2375(7) . ?
Co3 S4 2.2457(7) . ?
Co3 C27 1.949(3) . ?
Co2 Co4 2.6642(5) . ?
Co2 Co1 2.6527(5) . ?
Co2 S1 2.2236(8) . ?
Co2 S2 2.2336(8) . ?
Co2 S4 2.2312(7) . ?
Co2 C14 1.956(3) . ?
Co4 Co1 2.6410(5) . ?
Co4 S3 2.2496(7) . ?
Co4 S2 2.2486(7) . ?
Co4 S4 2.2224(7) . ?
Co4 C40 1.951(3) . ?
Co1 S3 2.2268(7) . ?
Co1 S1 2.2308(8) . ?
Co1 S2 2.2292(8) . ?
Co1 C1 1.948(3) . ?
N7 C40 1.365(3) . ?
N7 C41 1.384(3) . ?
N7 C47 1.474(3) . ?
N3 C14 1.371(3) . ?
N3 C15 1.392(3) . ?
N3 C21 1.471(3) . ?
N4 C14 1.366(3) . ?
N4 C24 1.473(3) . ?
N4 C16 1.396(3) . ?
N8 C40 1.366(3) . ?
N8 C42 1.391(3) . ?
N8 C50 1.469(3) . ?
N6 C27 1.370(4) . ?
N6 C37 1.467(4) . ?
N6 C29 1.392(4) . ?
N5 C27 1.367(3) . ?
N5 C28 1.390(4) . ?
N5 C34 1.474(4) . ?
N1 C1 1.360(4) . ?
N1 C2 1.388(4) . ?
N1 C8 1.472(4) . ?
N2 C1 1.359(4) . ?
N2 C3 1.390(4) . ?
N2 C11 1.479(4) . ?
C24 H24 0.9800 . ?
C24 C26 1.516(4) . ?
C24 C25 1.520(4) . ?
C15 C16 1.394(4) . ?
C15 C20 1.395(4) . ?
C21 H21 0.9800 . ?
C21 C22 1.514(4) . ?
C21 C23 1.518(4) . ?
C16 C17 1.391(4) . ?
C42 C41 1.398(4) . ?
C42 C43 1.389(4) . ?
C41 C46 1.391(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(4) . ?
C47 H47 0.9800 . ?
C47 C48 1.516(4) . ?
C47 C49 1.515(4) . ?
C50 H50 0.9800 . ?
C50 C52 1.517(4) . ?
C50 C51 1.520(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(4) . ?
C28 C29 1.392(4) . ?
C28 C33 1.394(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.389(4) . ?
C19 C20 1.389(4) . ?
C37 H37 0.9800 . ?
C37 C38 1.519(4) . ?
C37 C39 1.528(4) . ?
C29 C30 1.394(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.382(4) . ?
C2 C3 1.391(5) . ?
C2 C7 1.398(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(4) . ?
C20 H20 0.9300 . ?
C17 H17 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C45 H45 0.9300 . ?
C34 H34 0.9800 . ?
C34 C36 1.518(4) . ?
C34 C35 1.521(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.387(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C3 C4 1.392(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.382(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.383(5) . ?
C8 H8 0.9800 . ?
C8 C10 1.498(5) . ?
C8 C9 1.524(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C31 1.373(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.489(5) . ?
C11 C13 1.521(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C31 H31 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.398(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5 0.9300 . ?
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
N7 C41 C46 C45 177.6(3) . . . . ?
N3 C15 C16 N4 -0.8(3) . . . . ?
N3 C15 C16 C17 179.2(2) . . . . ?
N3 C15 C20 C19 -179.5(3) . . . . ?
N4 C16 C17 C18 179.9(3) . . . . ?
N8 C42 C41 N7 1.0(3) . . . . ?
N8 C42 C41 C46 -179.3(2) . . . . ?
N8 C42 C43 C44 -178.7(3) . . . . ?
N6 C29 C30 C31 179.2(3) . . . . ?
N5 C28 C29 N6 0.4(3) . . . . ?
N5 C28 C29 C30 179.7(3) . . . . ?
N5 C28 C33 C32 -179.8(3) . . . . ?
N1 C2 C3 N2 -1.2(3) . . . . ?
N1 C2 C3 C4 176.8(3) . . . . ?
N1 C2 C7 C6 179.0(3) . . . . ?
C14 N3 C15 C16 0.2(3) . . . . ?
C14 N3 C15 C20 178.9(3) . . . . ?
C14 N3 C21 C22 -117.4(3) . . . . ?
C14 N3 C21 C23 114.4(3) . . . . ?
C14 N4 C24 C26 117.6(3) . . . . ?
C14 N4 C24 C25 -114.9(3) . . . . ?
C14 N4 C16 C15 1.1(3) . . . . ?
C14 N4 C16 C17 -178.9(3) . . . . ?
N2 C3 C4 C5 -178.6(4) . . . . ?
C40 N7 C41 C42 -2.7(3) . . . . ?
C40 N7 C41 C46 177.7(3) . . . . ?
C40 N7 C47 C48 -104.8(3) . . . . ?
C40 N7 C47 C49 126.5(3) . . . . ?
C40 N8 C42 C41 0.9(3) . . . . ?
C40 N8 C42 C43 178.7(3) . . . . ?
C40 N8 C50 C52 115.3(3) . . . . ?
C40 N8 C50 C51 -116.9(3) . . . . ?
C1 N1 C2 C3 2.2(3) . . . . ?
C1 N1 C2 C7 -178.5(3) . . . . ?
C1 N1 C8 C10 -111.4(3) . . . . ?
C1 N1 C8 C9 120.7(3) . . . . ?
C1 N2 C3 C2 -0.1(4) . . . . ?
C1 N2 C3 C4 -177.9(4) . . . . ?
C1 N2 C11 C12 -121.6(3) . . . . ?
C1 N2 C11 C13 111.8(3) . . . . ?
C24 N4 C14 Co2 -8.7(4) . . . . ?
C24 N4 C14 N3 175.7(2) . . . . ?
C24 N4 C16 C15 -175.5(2) . . . . ?
C24 N4 C16 C17 4.6(5) . . . . ?
C15 N3 C14 Co2 -174.9(2) . . . . ?
C15 N3 C14 N4 0.4(3) . . . . ?
C15 N3 C21 C22 66.8(4) . . . . ?
C15 N3 C21 C23 -61.3(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C21 N3 C14 Co2 8.7(4) . . . . ?
C21 N3 C14 N4 -175.9(2) . . . . ?
C21 N3 C15 C16 176.4(2) . . . . ?
C21 N3 C15 C20 -4.9(5) . . . . ?
C16 N4 C14 Co2 174.65(19) . . . . ?
C16 N4 C14 N3 -0.9(3) . . . . ?
C16 N4 C24 C26 -66.2(3) . . . . ?
C16 N4 C24 C25 61.3(3) . . . . ?
C16 C15 C20 C19 -0.9(4) . . . . ?
C27 N6 C37 C38 112.9(3) . . . . ?
C27 N6 C37 C39 -119.4(3) . . . . ?
C27 N6 C29 C28 1.1(3) . . . . ?
C27 N6 C29 C30 -178.1(3) . . . . ?
C27 N5 C28 C29 -1.7(3) . . . . ?
C27 N5 C28 C33 178.4(3) . . . . ?
C27 N5 C34 C36 126.9(3) . . . . ?
C27 N5 C34 C35 -106.3(3) . . . . ?
C42 N8 C40 Co4 161.56(18) . . . . ?
C42 N8 C40 N7 -2.5(3) . . . . ?
C42 N8 C50 C52 -63.3(3) . . . . ?
C42 N8 C50 C51 64.5(3) . . . . ?
C42 C41 C46 C45 -2.0(4) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C41 N7 C40 Co4 -160.90(19) . . . . ?
C41 N7 C40 N8 3.2(3) . . . . ?
C41 N7 C47 C48 72.9(3) . . . . ?
C41 N7 C47 C49 -55.8(3) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C41 C46 C45 C44 0.1(4) . . . . ?
C43 C42 C41 N7 -177.1(2) . . . . ?
C43 C42 C41 C46 2.6(4) . . . . ?
C43 C44 C45 C46 1.3(5) . . . . ?
C47 N7 C40 Co4 17.1(4) . . . . ?
C47 N7 C40 N8 -178.8(2) . . . . ?
C47 N7 C41 C42 179.4(2) . . . . ?
C47 N7 C41 C46 -0.2(5) . . . . ?
C50 N8 C40 Co4 -17.3(3) . . . . ?
C50 N8 C40 N7 178.6(2) . . . . ?
C50 N8 C42 C41 179.7(2) . . . . ?
C50 N8 C42 C43 -2.5(5) . . . . ?
C28 N5 C27 Co3 -174.4(2) . . . . ?
C28 N5 C27 N6 2.4(3) . . . . ?
C28 N5 C34 C36 -56.7(4) . . . . ?
C28 N5 C34 C35 70.1(3) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C28 C33 C32 C31 0.0(5) . . . . ?
C19 C18 C17 C16 0.4(4) . . . . ?
C37 N6 C27 Co3 -3.5(4) . . . . ?
C37 N6 C27 N5 179.5(2) . . . . ?
C37 N6 C29 C28 179.4(2) . . . . ?
C37 N6 C29 C30 0.3(5) . . . . ?
C29 N6 C27 Co3 174.9(2) . . . . ?
C29 N6 C27 N5 -2.1(3) . . . . ?
C29 N6 C37 C38 -65.3(4) . . . . ?
C29 N6 C37 C39 62.4(4) . . . . ?
C29 C28 C33 C32 0.4(4) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C2 N1 C1 Co1 177.27(19) . . . . ?
C2 N1 C1 N2 -2.3(3) . . . . ?
C2 N1 C8 C10 65.1(4) . . . . ?
C2 N1 C8 C9 -62.8(4) . . . . ?
C2 C3 C4 C5 3.9(6) . . . . ?
C2 C7 C6 C5 4.6(5) . . . . ?
C18 C19 C20 C15 1.3(4) . . . . ?
C20 C15 C16 N4 -179.7(2) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C20 C19 C18 C17 -1.1(5) . . . . ?
C34 N5 C27 Co3 2.4(4) . . . . ?
C34 N5 C27 N6 179.2(2) . . . . ?
C34 N5 C28 C29 -178.5(2) . . . . ?
C34 N5 C28 C33 1.7(5) . . . . ?
C33 C28 C29 N6 -179.8(3) . . . . ?
C33 C28 C29 C30 -0.5(4) . . . . ?
C33 C32 C31 C30 -0.4(5) . . . . ?
C3 N2 C1 Co1 -178.0(2) . . . . ?
C3 N2 C1 N1 1.4(3) . . . . ?
C3 N2 C11 C12 64.8(4) . . . . ?
C3 N2 C11 C13 -61.8(4) . . . . ?
C3 C2 C7 C6 -1.8(5) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C7 C2 C3 N2 179.4(3) . . . . ?
C7 C2 C3 C4 -2.5(5) . . . . ?
C7 C6 C5 C4 -3.3(7) . . . . ?
C8 N1 C1 Co1 -5.8(4) . . . . ?
C8 N1 C1 N2 174.7(3) . . . . ?
C8 N1 C2 C3 -174.7(3) . . . . ?
C8 N1 C2 C7 4.6(5) . . . . ?
C11 N2 C1 Co1 7.5(4) . . . . ?
C11 N2 C1 N1 -173.0(3) . . . . ?
C11 N2 C3 C2 174.2(3) . . . . ?
C11 N2 C3 C4 -3.6(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 299.2 44.5 '1 Et2O'
2 0.253 -0.049 0.568 72.5 0.0 ?
3 0.747 0.049 0.432 72.5 0.0 ?
