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#$Date: 2024-02-04 13:59:35 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714652.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_7714652
loop_
_publ_author_name
'Belova, Svetlana A.'
'Belov, Alexander S.'
'Danshina, Anastasia A.'
'Zubavichus, Yan V.'
'Aleshin, Dmitriy Yu'
'Pavlov, Alexander A.'
'Efimov, Nikolay N.'
'Voloshin, Yan Z.'
_publ_section_title
;
 Effects of solvatomorphism, the nature of a chelating ligand synthon and
 a counterion on the single crystal XRD structure and SMM properties of
 paramagnetic monocapped cobalt(II) tris-pyrazoloximates.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1482
_journal_page_last               1491
_journal_paper_doi               10.1039/d3dt03025c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H23 B Co N9 O3, Cl, C H Cl3'
_chemical_formula_sum            'C22 H24 B Cl4 Co N9 O3'
_chemical_formula_weight         674.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-07-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-03 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3209(17)
_cell_length_b                   19.369(4)
_cell_length_c                   18.121(4)
_cell_measurement_reflns_used    2305
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2905.4(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'MarExperts mardtb goniostat and Rayonix SX 165 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9626
_diffrn_reflns_av_R_equivalents  0.1508
_diffrn_reflns_av_unetI/netI     0.2182
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15044
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        35.279
_diffrn_reflns_theta_max         38.568
_diffrn_reflns_theta_min         3.061
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.7094.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0742
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3669
_reflns_number_total             6162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03025c2.cif
_cod_data_source_block           AB366
_cod_depositor_comments
'Adding full bibliography for 7714650--7714658.cif.'
_cod_original_cell_volume        2905.5(10)
_cod_database_code               7714652
_shelxl_version_number           2014/6
_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   0.977
_shelx_estimated_absorpt_t_min   0.731
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N9(H9), C3(H3A), C4(H4), C8(H8), C9(H9A), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.44137(6) 0.36748(2) 0.28723(3) 0.0276(2) Uani 1 1 d . . . . .
O1 O 0.5468(3) 0.36917(11) 0.45964(15) 0.0337(6) Uani 1 1 d . . . . .
O2 O 0.2836(3) 0.30959(10) 0.42399(14) 0.0318(6) Uani 1 1 d . . . . .
O3 O 0.2984(3) 0.43756(10) 0.42316(14) 0.0307(6) Uani 1 1 d . . . . .
N1 N 0.5997(4) 0.36911(12) 0.38979(18) 0.0284(7) Uani 1 1 d . . . . .
N2 N 0.6823(4) 0.36625(13) 0.25409(19) 0.0328(8) Uani 1 1 d . . . . .
N3 N 0.7575(4) 0.36948(13) 0.19111(19) 0.0326(8) Uani 1 1 d . . . . .
H3 H 0.7079 0.3654 0.1461 0.039 Uiso 1 1 calc R U . . .
N4 N 0.2980(4) 0.30164(13) 0.34930(17) 0.0294(7) Uani 1 1 d . . . . .
N5 N 0.3314(4) 0.29237(13) 0.20798(17) 0.0303(7) Uani 1 1 d . . . . .
N6 N 0.3138(4) 0.28080(13) 0.13370(17) 0.0327(8) Uani 1 1 d . . . . .
H6 H 0.3715 0.3015 0.1021 0.039 Uiso 1 1 calc R U . . .
N7 N 0.3236(4) 0.44412(13) 0.34886(18) 0.0287(7) Uani 1 1 d . . . . .
N8 N 0.3726(4) 0.45114(13) 0.20956(18) 0.0316(8) Uani 1 1 d . . . . .
N9 N 0.3831(4) 0.46874(14) 0.13795(19) 0.0394(8) Uani 1 1 d . . . . .
H9 H 0.4316 0.4432 0.1067 0.047 Uiso 1 1 calc R U . . .
C1 C 0.7538(5) 0.37566(15) 0.3865(2) 0.0290(9) Uani 1 1 d . . . . .
C2 C 0.7993(5) 0.37527(15) 0.3105(2) 0.0285(9) Uani 1 1 d . . . . .
C3 C 0.9501(5) 0.38376(18) 0.2828(2) 0.0346(10) Uani 1 1 d . . . . .
H3A H 1.0521 0.3908 0.3104 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9174(5) 0.37969(17) 0.2062(2) 0.0399(11) Uani 1 1 d . . . . .
H4 H 0.9939 0.3834 0.1709 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8769(5) 0.3853(2) 0.4529(3) 0.0464(11) Uani 1 1 d . . . . .
H5A H 0.8592 0.4300 0.4762 0.070 Uiso 1 1 calc R U . . .
H5B H 0.9858 0.3841 0.4369 0.070 Uiso 1 1 calc R U . . .
H5C H 0.8655 0.3482 0.4887 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2042(4) 0.25544(16) 0.3153(2) 0.0285(8) Uani 1 1 d . . . . .
C7 C 0.2194(4) 0.25072(16) 0.2357(2) 0.0302(9) Uani 1 1 d . . . . .
C8 C 0.1334(5) 0.21328(16) 0.1781(2) 0.0339(10) Uani 1 1 d . . . . .
H8 H 0.0494 0.1808 0.1824 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1963(5) 0.23356(17) 0.1138(2) 0.0359(9) Uani 1 1 d . . . . .
H9A H 0.1638 0.2175 0.0650 0.043 Uiso 1 1 calc R U . . .
C10 C 0.0819(5) 0.21495(17) 0.3530(2) 0.0396(10) Uani 1 1 d . . . . .
H10A H 0.1360 0.1911 0.3963 0.059 Uiso 1 1 calc R U . . .
H10B H 0.0300 0.1810 0.3182 0.059 Uiso 1 1 calc R U . . .
H10C H 0.0000 0.2464 0.3689 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2617(4) 0.49969(17) 0.3163(2) 0.0303(9) Uani 1 1 d . . . . .
C12 C 0.2891(5) 0.50389(17) 0.2378(2) 0.0322(9) Uani 1 1 d . . . . .
C13 C 0.2476(5) 0.55355(18) 0.1829(2) 0.0388(10) Uani 1 1 d . . . . .
H13 H 0.1882 0.5949 0.1880 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3110(5) 0.52989(18) 0.1197(2) 0.0428(10) Uani 1 1 d . . . . .
H14 H 0.3049 0.5522 0.0728 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1696(5) 0.55291(17) 0.3550(2) 0.0416(10) Uani 1 1 d . . . . .
H15A H 0.0785 0.5308 0.3760 0.062 Uiso 1 1 calc R U . . .
H15B H 0.1290 0.5885 0.3194 0.062 Uiso 1 1 calc R U . . .
H15C H 0.2411 0.5742 0.3949 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3237(4) 0.37517(16) 0.5445(2) 0.0272(9) Uani 1 1 d . . . . .
C17 C 0.3667(4) 0.43417(16) 0.5895(2) 0.0316(9) Uani 1 1 d . . . . .
H17 H 0.4227 0.4712 0.5691 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3290(5) 0.43906(17) 0.6622(2) 0.0347(9) Uani 1 1 d . . . . .
H18 H 0.3594 0.4791 0.6905 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2472(5) 0.38590(18) 0.6941(2) 0.0384(10) Uani 1 1 d . . . . .
H19 H 0.2212 0.3893 0.7438 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2041(5) 0.32715(18) 0.6514(2) 0.0373(10) Uani 1 1 d . . . . .
H20 H 0.1480 0.2905 0.6724 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2423(4) 0.32189(17) 0.5789(2) 0.0340(9) Uani 1 1 d . . . . .
H21 H 0.2129 0.2812 0.5514 0.041 Uiso 1 1 calc R U . . .
B1 B 0.3660(6) 0.37185(18) 0.4597(2) 0.0283(10) Uani 1 1 d . . . . .
Cl1 Cl 0.55025(13) 0.36282(4) 0.03651(5) 0.0396(3) Uani 1 1 d . . . . .
Cl1S Cl 0.0132(2) 0.38920(9) 0.00101(9) 0.1102(7) Uani 1 1 d . . . . .
Cl2S Cl 0.19299(17) 0.45901(5) -0.10688(9) 0.0701(4) Uani 1 1 d . . . . .
Cl3S Cl 0.11894(15) 0.31264(5) -0.12252(8) 0.0657(4) Uani 1 1 d . . . . .
C1S C 0.1666(6) 0.3804(2) -0.0592(3) 0.0592(13) Uani 1 1 d . . . . .
H1S H 0.2702 0.3689 -0.0288 0.071 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 0.0070 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 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.2283 0.2894 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2560 1.6600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0125 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0220 0.0120 '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 N5 138.86(10) . . ?
N1 Co1 N8 129.69(10) . . ?
N2 Co1 N1 74.75(13) . . ?
N2 Co1 N5 98.59(12) . . ?
N2 Co1 N7 129.72(11) . . ?
N2 Co1 N8 91.08(11) . . ?
N4 Co1 N1 83.15(12) . . ?
N4 Co1 N2 136.46(11) . . ?
N4 Co1 N5 74.32(11) . . ?
N4 Co1 N7 80.25(11) . . ?
N4 Co1 N8 131.04(11) . . ?
N5 Co1 N8 90.33(11) . . ?
N7 Co1 N1 79.28(11) . . ?
N7 Co1 N5 128.27(12) . . ?
N7 Co1 N8 73.70(11) . . ?
N1 O1 B1 114.3(3) . . ?
N4 O2 B1 115.5(2) . . ?
N7 O3 B1 114.5(2) . . ?
O1 N1 Co1 124.3(2) . . ?
C1 N1 Co1 118.7(3) . . ?
C1 N1 O1 116.8(3) . . ?
N3 N2 Co1 139.2(3) . . ?
C2 N2 Co1 114.1(3) . . ?
C2 N2 N3 105.8(3) . . ?
N2 N3 H3 124.3 . . ?
C4 N3 N2 111.5(3) . . ?
C4 N3 H3 124.3 . . ?
O2 N4 Co1 123.88(19) . . ?
C6 N4 Co1 120.0(2) . . ?
C6 N4 O2 115.7(3) . . ?
N6 N5 Co1 139.4(2) . . ?
N6 N5 C7 104.9(3) . . ?
C7 N5 Co1 114.1(2) . . ?
N5 N6 H6 124.0 . . ?
N5 N6 C9 112.1(3) . . ?
C9 N6 H6 124.0 . . ?
O3 N7 Co1 124.14(18) . . ?
C11 N7 Co1 120.9(3) . . ?
C11 N7 O3 114.9(3) . . ?
N9 N8 Co1 140.1(2) . . ?
N9 N8 C12 104.9(3) . . ?
C12 N8 Co1 115.1(2) . . ?
N8 N9 H9 123.7 . . ?
N8 N9 C14 112.6(3) . . ?
C14 N9 H9 123.7 . . ?
N1 C1 C2 113.2(3) . . ?
N1 C1 C5 124.7(4) . . ?
C2 C1 C5 122.1(4) . . ?
N2 C2 C1 118.5(3) . . ?
N2 C2 C3 110.3(4) . . ?
C3 C2 C1 131.2(4) . . ?
C2 C3 H3A 127.5 . . ?
C4 C3 C2 104.9(4) . . ?
C4 C3 H3A 127.5 . . ?
N3 C4 C3 107.5(3) . . ?
N3 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C7 113.7(3) . . ?
N4 C6 C10 123.0(3) . . ?
C7 C6 C10 123.1(3) . . ?
N5 C7 C6 117.1(3) . . ?
N5 C7 C8 110.3(3) . . ?
C8 C7 C6 132.5(3) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 C7 105.7(3) . . ?
C9 C8 H8 127.1 . . ?
N6 C9 C8 107.0(3) . . ?
N6 C9 H9A 126.5 . . ?
C8 C9 H9A 126.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 C12 113.0(3) . . ?
N7 C11 C15 123.5(3) . . ?
C12 C11 C15 123.6(3) . . ?
N8 C12 C11 117.3(3) . . ?
N8 C12 C13 110.2(3) . . ?
C13 C12 C11 132.5(3) . . ?
C12 C13 H13 127.1 . . ?
C14 C13 C12 105.8(3) . . ?
C14 C13 H13 127.1 . . ?
N9 C14 C13 106.5(4) . . ?
N9 C14 H14 126.7 . . ?
C13 C14 H14 126.7 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 B1 120.7(3) . . ?
C21 C16 C17 115.8(3) . . ?
C21 C16 B1 123.5(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(4) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
O1 B1 O3 110.8(3) . . ?
O1 B1 C16 108.5(3) . . ?
O2 B1 O1 112.6(3) . . ?
O2 B1 O3 110.7(3) . . ?
O2 B1 C16 108.0(3) . . ?
O3 B1 C16 106.0(3) . . ?
Cl1S C1S Cl2S 110.5(2) . . ?
Cl1S C1S H1S 108.5 . . ?
Cl2S C1S H1S 108.5 . . ?
Cl3S C1S Cl1S 110.2(3) . . ?
Cl3S C1S Cl2S 110.6(3) . . ?
Cl3S C1S H1S 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.166(3) . ?
Co1 N2 2.151(3) . ?
Co1 N4 2.142(3) . ?
Co1 N5 2.179(3) . ?
Co1 N7 2.153(3) . ?
Co1 N8 2.184(3) . ?
O1 N1 1.382(4) . ?
O1 B1 1.506(5) . ?
O2 N4 1.379(4) . ?
O2 B1 1.501(5) . ?
O3 N7 1.389(4) . ?
O3 B1 1.516(4) . ?
N1 C1 1.296(5) . ?
N2 N3 1.358(4) . ?
N2 C2 1.349(5) . ?
N3 H3 0.8800 . ?
N3 C4 1.345(5) . ?
N4 C6 1.301(4) . ?
N5 N6 1.358(4) . ?
N5 C7 1.366(4) . ?
N6 H6 0.8800 . ?
N6 C9 1.360(5) . ?
N7 C11 1.307(4) . ?
N8 N9 1.353(4) . ?
N8 C12 1.364(4) . ?
N9 H9 0.8800 . ?
N9 C14 1.354(5) . ?
C1 C2 1.466(5) . ?
C1 C5 1.510(6) . ?
C2 C3 1.408(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.464(5) . ?
C6 C10 1.503(5) . ?
C7 C8 1.405(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(5) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.465(5) . ?
C11 C15 1.500(5) . ?
C12 C13 1.402(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.429(5) . ?
C16 C21 1.413(5) . ?
C16 B1 1.612(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.403(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9500 . ?
Cl1S C1S 1.769(5) . ?
Cl2S C1S 1.775(5) . ?
Cl3S C1S 1.762(5) . ?
C1S H1S 1.0000 . ?
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
Co1 N1 C1 C2 -4.9(3) . . . . ?
Co1 N1 C1 C5 173.1(3) . . . . ?
Co1 N2 N3 C4 167.9(2) . . . . ?
Co1 N2 C2 C1 7.8(3) . . . . ?
Co1 N2 C2 C3 -171.5(2) . . . . ?
Co1 N4 C6 C7 4.8(4) . . . . ?
Co1 N4 C6 C10 -170.4(3) . . . . ?
Co1 N5 N6 C9 -164.3(3) . . . . ?
Co1 N5 C7 C6 -7.9(4) . . . . ?
Co1 N5 C7 C8 168.9(2) . . . . ?
Co1 N7 C11 C12 -2.7(4) . . . . ?
Co1 N7 C11 C15 176.2(3) . . . . ?
Co1 N8 N9 C14 178.6(3) . . . . ?
Co1 N8 C12 C11 2.4(4) . . . . ?
Co1 N8 C12 C13 -178.4(3) . . . . ?
O1 N1 C1 C2 -179.8(2) . . . . ?
O1 N1 C1 C5 -1.9(4) . . . . ?
O2 N4 C6 C7 177.8(3) . . . . ?
O2 N4 C6 C10 2.7(5) . . . . ?
O3 N7 C11 C12 -179.1(3) . . . . ?
O3 N7 C11 C15 -0.2(5) . . . . ?
N1 O1 B1 O2 63.1(3) . . . . ?
N1 O1 B1 O3 -61.5(3) . . . . ?
N1 O1 B1 C16 -177.4(2) . . . . ?
N1 C1 C2 N2 -2.1(4) . . . . ?
N1 C1 C2 C3 177.0(3) . . . . ?
N2 N3 C4 C3 -0.3(4) . . . . ?
N2 C2 C3 C4 0.3(4) . . . . ?
N3 N2 C2 C1 178.8(3) . . . . ?
N3 N2 C2 C3 -0.4(3) . . . . ?
N4 O2 B1 O1 -64.6(4) . . . . ?
N4 O2 B1 O3 60.0(4) . . . . ?
N4 O2 B1 C16 175.6(3) . . . . ?
N4 C6 C7 N5 2.3(5) . . . . ?
N4 C6 C7 C8 -173.6(4) . . . . ?
N5 N6 C9 C8 0.2(4) . . . . ?
N5 C7 C8 C9 -0.1(4) . . . . ?
N6 N5 C7 C6 -176.5(3) . . . . ?
N6 N5 C7 C8 0.3(4) . . . . ?
N7 O3 B1 O1 62.4(4) . . . . ?
N7 O3 B1 O2 -63.3(4) . . . . ?
N7 O3 B1 C16 179.9(3) . . . . ?
N7 C11 C12 N8 0.1(5) . . . . ?
N7 C11 C12 C13 -178.9(4) . . . . ?
N8 N9 C14 C13 -0.7(4) . . . . ?
N8 C12 C13 C14 -0.9(4) . . . . ?
N9 N8 C12 C11 -178.7(3) . . . . ?
N9 N8 C12 C13 0.5(4) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C2 N2 N3 C4 0.4(3) . . . . ?
C2 C3 C4 N3 0.0(4) . . . . ?
C5 C1 C2 N2 179.9(3) . . . . ?
C5 C1 C2 C3 -1.0(5) . . . . ?
C6 C7 C8 C9 176.0(4) . . . . ?
C7 N5 N6 C9 -0.3(4) . . . . ?
C7 C8 C9 N6 -0.1(4) . . . . ?
C10 C6 C7 N5 177.5(3) . . . . ?
C10 C6 C7 C8 1.6(6) . . . . ?
C11 C12 C13 C14 178.2(4) . . . . ?
C12 N8 N9 C14 0.1(4) . . . . ?
C12 C13 C14 N9 0.9(4) . . . . ?
C15 C11 C12 N8 -178.8(3) . . . . ?
C15 C11 C12 C13 2.1(6) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C17 C16 C21 C20 1.1(5) . . . . ?
C17 C16 B1 O1 66.4(4) . . . . ?
C17 C16 B1 O2 -171.2(3) . . . . ?
C17 C16 B1 O3 -52.6(4) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C16 -0.9(6) . . . . ?
C21 C16 C17 C18 -0.7(5) . . . . ?
C21 C16 B1 O1 -114.2(4) . . . . ?
C21 C16 B1 O2 8.2(5) . . . . ?
C21 C16 B1 O3 126.8(3) . . . . ?
B1 O1 N1 Co1 -3.1(3) . . . . ?
B1 O1 N1 C1 171.5(3) . . . . ?
B1 O2 N4 Co1 4.6(4) . . . . ?
B1 O2 N4 C6 -168.2(3) . . . . ?
B1 O3 N7 Co1 1.9(4) . . . . ?
B1 O3 N7 C11 178.2(3) . . . . ?
B1 C16 C17 C18 178.7(3) . . . . ?
B1 C16 C21 C20 -178.3(3) . . . . ?
