#------------------------------------------------------------------------------
#$Date: 2023-02-23 10:44:56 +0200 (Thu, 23 Feb 2023) $
#$Revision: 281102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712372.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_7712372
loop_
_publ_author_name
'Belov, Alexander S.'
'Belova, Svetlana A.'
'Efimov, Nikolay N.'
'Zlobina, Veronika V.'
'Novikov, Valentin V.'
'Nelyubina, Yulya V.'
'Zubavichus, Yan V.'
'Voloshin, Yan Z.'
'Pavlov, Alexander A.'
_publ_section_title
;
 Synthesis, X-ray structure and magnetic properties of the apically
 functionalized monocapped cobalt(II) tris-pyridineoximates possessing SMM
 behaviour.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt04073e
_journal_year                    2023
_chemical_formula_moiety         'C29 H30 B Co N6 O5 S2, Cl O4'
_chemical_formula_sum            'C29 H30 B Cl Co N6 O9 S2'
_chemical_formula_weight         775.90
_chemical_properties_physical
'Either radiation damage under the beam or desolvation'
_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_date             2022-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-16 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.71(3)
_cell_angle_beta                 112.39(3)
_cell_angle_gamma                95.43(3)
_cell_formula_units_Z            2
_cell_length_a                   10.939(2)
_cell_length_b                   13.525(3)
_cell_length_c                   14.224(3)
_cell_measurement_reflns_used    660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      3.6
_cell_measurement_theta_min      32.0
_cell_volume                     1838.4(9)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9699
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.2146
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10450
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        32.495
_diffrn_reflns_theta_max         32.495
_diffrn_reflns_theta_min         3.571
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       prism
_exptl_crystal_F_000             798
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane -- hexane'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0057(12)
_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   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0975
_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)+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3526
_reflns_number_total             4910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04073e2.cif
_cod_data_source_block           ss1052
_cod_original_cell_volume        1838.4(8)
_cod_database_code               7712372
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.950
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42329(10) 0.62288(7) 0.74015(7) 0.0357(4) Uani 1 1 d . . . . .
S1 S -0.0992(2) 0.00483(16) 0.07419(18) 0.0573(7) Uani 1 1 d . . . . .
S2 S -0.2180(3) -0.00923(17) 0.15710(19) 0.0630(7) Uani 1 1 d . . . . .
O1 O 0.1914(5) 0.5411(3) 0.5179(4) 0.0378(12) Uani 1 1 d . . . . .
O2 O 0.3841(5) 0.4496(3) 0.5412(4) 0.0369(12) Uani 1 1 d . . . . .
O3 O 0.2197(5) 0.4085(3) 0.6112(4) 0.0427(13) Uani 1 1 d . . . . .
O4 O -0.2753(7) -0.1177(4) 0.1224(5) 0.0692(19) Uani 1 1 d . . . . .
O5 O -0.3045(7) 0.0651(4) 0.1448(5) 0.0668(17) Uani 1 1 d . . . . .
N1 N 0.2828(7) 0.6303(5) 0.5971(5) 0.0407(16) Uani 1 1 d . . . . .
N2 N 0.4666(7) 0.7865(4) 0.7447(5) 0.0393(16) Uani 1 1 d . . . . .
N3 N 0.4776(7) 0.5100(4) 0.6427(5) 0.0376(15) Uani 1 1 d . . . . .
N4 N 0.6328(6) 0.6211(4) 0.8385(5) 0.0357(15) Uani 1 1 d . . . . .
N5 N 0.2764(6) 0.4880(4) 0.7078(5) 0.0374(15) Uani 1 1 d . . . . .
N6 N 0.3813(7) 0.6487(4) 0.8795(5) 0.0393(15) Uani 1 1 d . . . . .
C1 C 0.2678(8) 0.7194(5) 0.5808(5) 0.0346(18) Uani 1 1 d . . . . .
C2 C 0.3777(8) 0.8067(5) 0.6580(6) 0.0371(19) Uani 1 1 d . . . . .
C3 C 0.5739(9) 0.8622(5) 0.8139(6) 0.0398(19) Uani 1 1 d . . . . .
H3 H 0.632973 0.849997 0.876944 0.048 Uiso 1 1 calc R . . . .
C4 C 0.6044(10) 0.9565(6) 0.8001(7) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.683701 1.007346 0.850368 0.062 Uiso 1 1 calc R . . . .
C5 C 0.5146(11) 0.9747(6) 0.7095(8) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.531200 1.039167 0.696756 0.069 Uiso 1 1 calc R . . . .
C6 C 0.4007(9) 0.8980(6) 0.6379(7) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.339034 0.909198 0.575205 0.059 Uiso 1 1 calc R . . . .
C7 C 0.1504(9) 0.7305(6) 0.4867(6) 0.047(2) Uani 1 1 d . . . . .
H7A H 0.184051 0.751666 0.438438 0.071 Uiso 1 1 calc GR . . . .
H7B H 0.105839 0.783646 0.512696 0.071 Uiso 1 1 calc GR . . . .
H7C H 0.085335 0.663284 0.447896 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.5935(9) 0.4888(5) 0.6748(6) 0.0382(19) Uani 1 1 d . . . . .
C9 C 0.6882(8) 0.5568(5) 0.7834(6) 0.0367(18) Uani 1 1 d . . . . .
C10 C 0.7139(9) 0.6826(5) 0.9371(6) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.676239 0.728938 0.975233 0.051 Uiso 1 1 calc R . . . .
C11 C 0.8517(8) 0.6830(6) 0.9879(6) 0.0427(19) Uani 1 1 d . . . . .
H11 H 0.905084 0.726729 1.059442 0.051 Uiso 1 1 calc R . . . .
C12 C 0.9079(9) 0.6192(6) 0.9323(6) 0.047(2) Uani 1 1 d . . . . .
H12 H 1.002086 0.620727 0.963098 0.056 Uiso 1 1 calc R . . . .
C13 C 0.8244(9) 0.5520(5) 0.8297(6) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.859790 0.503313 0.791723 0.052 Uiso 1 1 calc R . . . .
C14 C 0.6365(8) 0.4032(5) 0.6111(6) 0.0423(19) Uani 1 1 d . . . . .
H14A H 0.561472 0.368271 0.540636 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.661203 0.352061 0.649326 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.714595 0.433486 0.602009 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.2511(8) 0.4726(5) 0.7842(6) 0.0400(19) Uani 1 1 d . . . . .
C16 C 0.3102(9) 0.5638(6) 0.8823(6) 0.045(2) Uani 1 1 d . . . . .
C17 C 0.4245(8) 0.7374(6) 0.9617(6) 0.0398(18) Uani 1 1 d . . . . .
H17 H 0.471244 0.797561 0.957044 0.048 Uiso 1 1 calc R . . . .
C18 C 0.4040(9) 0.7452(6) 1.0528(6) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.435554 0.809152 1.110107 0.061 Uiso 1 1 calc R . . . .
C19 C 0.3367(10) 0.6577(6) 1.0580(7) 0.057(2) Uani 1 1 d . . . . .
H19 H 0.323624 0.660704 1.120870 0.069 Uiso 1 1 calc R . . . .
C20 C 0.2873(9) 0.5655(6) 0.9743(6) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.239612 0.505135 0.978057 0.063 Uiso 1 1 calc R . . . .
C21 C 0.1682(9) 0.3735(6) 0.7786(6) 0.051(2) Uani 1 1 d . . . . .
H21A H 0.088089 0.389040 0.789780 0.076 Uiso 1 1 calc GR . . . .
H21B H 0.222997 0.345809 0.834437 0.076 Uiso 1 1 calc GR . . . .
H21C H 0.139704 0.321418 0.708152 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.1527(8) 0.3564(5) 0.4089(6) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.0136(8) 0.3526(5) 0.3519(6) 0.0397(19) Uani 1 1 d . . . . .
H23 H -0.029066 0.399075 0.384700 0.048 Uiso 1 1 calc R . . . .
C24 C -0.0615(8) 0.2843(5) 0.2514(6) 0.0428(19) Uani 1 1 d . . . . .
H24 H -0.155369 0.282652 0.216989 0.051 Uiso 1 1 calc R . . . .
C25 C -0.0028(9) 0.2170(6) 0.1984(6) 0.043(2) Uani 1 1 d . . . . .
C26 C 0.1334(9) 0.2202(6) 0.2523(7) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.175481 0.174455 0.218156 0.062 Uiso 1 1 calc R . . . .
C27 C 0.2101(8) 0.2882(5) 0.3547(6) 0.0411(19) Uani 1 1 d . . . . .
H27 H 0.303698 0.288637 0.388927 0.049 Uiso 1 1 calc R . . . .
C28 C -0.0862(9) 0.1440(6) 0.0861(6) 0.053(2) Uani 1 1 d . . . . .
H28A H -0.045820 0.159439 0.038525 0.063 Uiso 1 1 calc R . . . .
H28B H -0.178507 0.158167 0.060717 0.063 Uiso 1 1 calc R . . . .
C29 C -0.1028(11) 0.0230(7) 0.2932(7) 0.072(3) Uani 1 1 d . . . . .
H29A H -0.034217 -0.019595 0.299333 0.109 Uiso 1 1 calc GR . . . .
H29B H -0.151780 0.009285 0.335230 0.109 Uiso 1 1 calc GR . . . .
H29C H -0.058605 0.097313 0.320455 0.109 Uiso 1 1 calc GR . . . .
B1 B 0.2422(10) 0.4420(6) 0.5252(7) 0.040(2) Uani 1 1 d . . . . .
Cl1 Cl -0.1734(2) 0.20306(14) -0.23706(15) 0.0465(6) Uani 1 1 d . . . . .
O6 O -0.1365(6) 0.3140(4) -0.1981(4) 0.0510(14) Uani 1 1 d . . . . .
O7 O -0.3013(7) 0.1719(4) -0.3293(5) 0.0747(19) Uani 1 1 d . . . . .
O8 O -0.0692(7) 0.1644(4) -0.2661(5) 0.0707(19) Uani 1 1 d . . . . .
O9 O -0.1792(6) 0.1636(4) -0.1530(4) 0.0566(16) 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 0.0080 0.0030 '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'
B B 0.0040 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.2300 0.2930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2415 1.6882 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0212 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1970 0.2304 '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
N1 Co1 N2 74.3(3) . . ?
N1 Co1 N3 84.3(2) . . ?
N1 Co1 N4 148.4(2) . . ?
N1 Co1 N5 83.1(2) . . ?
N1 Co1 N6 121.2(2) . . ?
N3 Co1 N2 118.8(2) . . ?
N3 Co1 N4 74.5(2) . . ?
N3 Co1 N5 80.0(2) . . ?
N3 Co1 N6 140.2(2) . . ?
N4 Co1 N2 95.4(2) . . ?
N5 Co1 N2 148.2(3) . . ?
N5 Co1 N4 115.1(2) . . ?
N5 Co1 N6 74.2(2) . . ?
N6 Co1 N2 98.5(2) . . ?
N6 Co1 N4 89.6(2) . . ?
C28 S1 S2 99.7(3) . . ?
O4 S2 S1 105.2(3) . . ?
O4 S2 O5 120.1(4) . . ?
O4 S2 C29 106.4(4) . . ?
O5 S2 S1 108.7(3) . . ?
O5 S2 C29 109.8(4) . . ?
C29 S2 S1 105.6(4) . . ?
N1 O1 B1 112.5(6) . . ?
N3 O2 B1 114.5(5) . . ?
N5 O3 B1 111.5(5) . . ?
O1 N1 Co1 121.7(4) . . ?
C1 N1 Co1 121.2(5) . . ?
C1 N1 O1 116.9(6) . . ?
C2 N2 Co1 113.5(5) . . ?
C3 N2 Co1 128.4(5) . . ?
C3 N2 C2 117.7(6) . . ?
O2 N3 Co1 120.9(4) . . ?
C8 N3 Co1 122.2(5) . . ?
C8 N3 O2 116.8(6) . . ?
C9 N4 Co1 113.1(5) . . ?
C10 N4 Co1 128.5(5) . . ?
C10 N4 C9 117.8(7) . . ?
O3 N5 Co1 123.0(4) . . ?
C15 N5 Co1 119.4(5) . . ?
C15 N5 O3 117.0(5) . . ?
C16 N6 Co1 114.1(4) . . ?
C17 N6 Co1 126.1(5) . . ?
C17 N6 C16 119.8(6) . . ?
N1 C1 C2 113.8(7) . . ?
N1 C1 C7 123.1(6) . . ?
C2 C1 C7 123.1(6) . . ?
N2 C2 C1 115.7(6) . . ?
C6 C2 N2 121.7(7) . . ?
C6 C2 C1 121.9(7) . . ?
N2 C3 H3 117.9 . . ?
N2 C3 C4 124.2(8) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.3(8) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5 120.3 . . ?
C2 C6 C5 119.5(8) . . ?
C2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 113.7(6) . . ?
N3 C8 C14 124.9(7) . . ?
C9 C8 C14 121.3(8) . . ?
N4 C9 C8 115.8(7) . . ?
N4 C9 C13 121.6(7) . . ?
C13 C9 C8 122.6(7) . . ?
N4 C10 H10 118.2 . . ?
N4 C10 C11 123.6(7) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(8) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(8) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 H13 120.3 . . ?
C12 C13 C9 119.3(7) . . ?
C12 C13 H13 120.3 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 113.0(6) . . ?
N5 C15 C21 125.6(6) . . ?
C16 C15 C21 121.4(6) . . ?
N6 C16 C15 117.2(6) . . ?
N6 C16 C20 120.6(7) . . ?
C20 C16 C15 122.1(7) . . ?
N6 C17 H17 118.6 . . ?
N6 C17 C18 122.8(7) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.7(7) . . ?
C19 C18 H18 121.2 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(7) . . ?
C20 C19 H19 119.2 . . ?
C16 C20 H20 121.3 . . ?
C19 C20 C16 117.5(7) . . ?
C19 C20 H20 121.3 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 B1 121.6(7) . . ?
C27 C22 C23 116.0(7) . . ?
C27 C22 B1 122.2(8) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.2(7) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(8) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C28 120.6(8) . . ?
C26 C25 C24 117.5(7) . . ?
C26 C25 C28 121.9(7) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(7) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.3(8) . . ?
C26 C27 H27 119.3 . . ?
S1 C28 H28A 108.7 . . ?
S1 C28 H28B 108.7 . . ?
C25 C28 S1 114.2(6) . . ?
C25 C28 H28A 108.7 . . ?
C25 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 B1 C22 104.9(7) . . ?
O2 B1 O1 114.0(6) . . ?
O2 B1 O3 111.0(7) . . ?
O2 B1 C22 106.2(6) . . ?
O3 B1 O1 109.8(6) . . ?
O3 B1 C22 110.7(6) . . ?
O6 Cl1 O7 108.7(4) . . ?
O6 Cl1 O8 108.1(3) . . ?
O6 Cl1 O9 109.5(3) . . ?
O7 Cl1 O8 110.4(4) . . ?
O7 Cl1 O9 111.8(4) . . ?
O9 Cl1 O8 108.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.064(7) . ?
Co1 N2 2.198(5) . ?
Co1 N3 2.080(6) . ?
Co1 N4 2.190(6) . ?
Co1 N5 2.139(6) . ?
Co1 N6 2.153(6) . ?
S1 S2 2.085(3) . ?
S1 C28 1.833(8) . ?
S2 O4 1.418(6) . ?
S2 O5 1.442(6) . ?
S2 C29 1.771(10) . ?
O1 N1 1.396(7) . ?
O1 B1 1.511(9) . ?
O2 N3 1.384(8) . ?
O2 B1 1.470(10) . ?
O3 N5 1.379(7) . ?
O3 B1 1.500(10) . ?
N1 C1 1.297(9) . ?
N2 C2 1.359(9) . ?
N2 C3 1.333(10) . ?
N3 C8 1.262(10) . ?
N4 C9 1.360(9) . ?
N4 C10 1.329(9) . ?
N5 C15 1.278(9) . ?
N6 C16 1.342(9) . ?
N6 C17 1.337(8) . ?
C1 C2 1.454(10) . ?
C1 C7 1.515(10) . ?
C2 C6 1.359(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(12) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.478(10) . ?
C8 C14 1.509(10) . ?
C9 C13 1.397(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(11) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.475(10) . ?
C15 C21 1.513(10) . ?
C16 C20 1.420(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(10) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.414(11) . ?
C22 C27 1.399(10) . ?
C22 B1 1.617(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(10) . ?
C25 C26 1.382(12) . ?
C25 C28 1.509(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(11) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl1 O6 1.419(5) . ?
Cl1 O7 1.437(7) . ?
Cl1 O8 1.451(6) . ?
Cl1 O9 1.447(5) . ?
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 -0.323 -0.341 -0.841 433.5 106.0 ?
2 0.267 0.944 0.187 0.0 0.0 ?
3 0.383 0.903 0.293 0.0 0.0 ?
4 0.400 0.889 0.293 0.0 0.0 ?
5 0.600 0.111 0.707 0.0 0.0 ?
6 0.617 0.097 0.707 0.0 0.0 ?
7 0.733 0.056 0.813 0.0 0.0 ?
