#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:08:08 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710459.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_7710459
loop_
_publ_author_name
'Shao, Dong'
'Moorthy, Shruti'
'Zhou, Yue'
'Wu, Si-Tong'
'Zhu, Jing-Yan'
'Yang, Jiong'
'Wu, Dong-Qing'
'Tian, Zhengfang'
'Singh, Saurabh Kumar'
_publ_section_title
;
 Field-induced slow magnetic relaxation behaviours in binuclear cobalt(II)
 metallocycles and exchange-coupled clusters.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9357
_journal_page_last               9368
_journal_paper_doi               10.1039/d2dt01620f
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C44 H48 Co2 N12 O8 S4, 3(C3 H7 N1 O1)'
_chemical_formula_sum            'C53 H69 Co2 N15 O11 S4'
_chemical_formula_weight         1338.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.5390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.7630(16)
_cell_length_b                   9.1196(5)
_cell_length_c                   26.128(2)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.71
_cell_volume                     6352.4(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29206
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_min         2.374
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5079
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1428 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.6812.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.060
_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     402
_refine_ls_number_reflns         7525
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0376
_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)+(0.0416P)²+7.8109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6654
_reflns_number_total             7525
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01620f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7710458--7710459.cif.'
_cod_original_cell_volume        6352.6(7)
_cod_database_code               7710459
_shelx_shelxl_version_number     2014/7
_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.
;
_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. Restrained distances
 C25-O5
 1.22 with sigma of 0.02
 C25-N7
 1.36 with sigma of 0.02
 N7-C13
 1.45 with sigma of 0.02
 N7-C27
 1.46 with sigma of 0.02
 C25-C13
 2.46 with sigma of 0.04
 C25-C27
 2.45 with sigma of 0.04
 N7-C13 \\sim N7-C27
 with sigma of 0.02
 N3-C3 \\sim N2-C15
 with sigma of 0.02
 C11-C23 \\sim C7-C29
 with sigma of 0.04
 O2-C11 \\sim O3-C7
 with sigma of 0.02
 C23-C3 \\sim C29-C15
 with sigma of 0.04
 C11-C3 \\sim C7-C15
 with sigma of 0.04
 O2-N3 \\sim O3-N2
 with sigma of 0.04
 N3-C11 \\sim N2-C7
 with sigma of 0.02
 N3-C23 \\sim N2-C29
 with sigma of 0.02
3. Restrained planarity
 O5, N7, C13, C25, C27
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O5 \\sim N7 \\sim C13 \\sim C25 \\sim C27: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C23) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.01
Uanis(O2) = Uanis(O3) = Uanis(C7) = Uanis(N2) = Uanis(C3) = Uanis(C11) =
Uanis(N3) = Uanis(C23) = Uanis(C29) = Uanis(C15)
5. Rigid body (RIGU) restrains
 O5, N7, C13, C25, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O3)=Sof(N2)=Sof(C7)=Sof(H7)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(1)
 Sof(O2)=Sof(N3)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C11)=Sof(H11)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Fixed Sof: O5(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C25(0.5) H25(0.5)
 C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C24(H24A,H24B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C28(H28), C30(H30), C11(H11), C7(H7),
 C25(H25)
7.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C23(H23A,H23B,
 H23C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C13(H13A,H13B,H13C), C27(H27A,
 H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35923(2) 0.53582(2) 0.72486(2) 0.02093(6) Uani 1 1 d . . . . .
S1 S 0.33580(2) 0.86954(4) 0.70450(2) 0.02399(9) Uani 1 1 d . . . . .
S2 S 0.42509(2) 0.34489(4) 0.84331(2) 0.02203(9) Uani 1 1 d . . . . .
O1 O 0.30117(5) 0.79484(15) 0.64549(6) 0.0348(3) Uani 1 1 d . . . . .
O4 O 0.31385(5) 0.96216(15) 0.72754(7) 0.0350(3) Uani 1 1 d . . . . .
O6 O 0.47814(5) 0.32075(15) 0.88807(6) 0.0352(3) Uani 1 1 d . . . . .
O7 O 0.39914(5) 0.25039(13) 0.78876(6) 0.0292(3) Uani 1 1 d . . . . .
N1 N 0.37010(5) 0.74352(15) 0.75246(6) 0.0239(3) Uani 1 1 d . . . . .
N4 N 0.41094(5) 0.50648(15) 0.81614(6) 0.0233(3) Uani 1 1 d . . . . .
N5 N 0.20866(5) 0.04398(17) 0.30538(7) 0.0276(3) Uani 1 1 d . . . . .
N6 N 0.38372(6) 0.48171(17) 0.67272(7) 0.0271(3) Uani 1 1 d . . . . .
N8 N 0.41147(6) 0.50650(19) 0.61438(7) 0.0302(3) Uani 1 1 d . . . . .
N9 N 0.26696(5) 0.18761(18) 0.31628(7) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.40720(6) 0.76626(18) 0.81748(7) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.40295(6) 0.3841(2) 0.48753(8) 0.0296(4) Uani 1 1 d . . . . .
H2 H 0.4345 0.3439 0.5164 0.036 Uiso 1 1 calc R U . . .
C4 C 0.42269(7) 0.9012(2) 0.84814(8) 0.0300(4) Uani 1 1 d . . . . .
H4 H 0.4074 0.9870 0.8258 0.036 Uiso 1 1 calc R U . . .
C5 C 0.25231(7) -0.0354(2) 0.33197(10) 0.0351(4) Uani 1 1 d . . . . .
H5 H 0.2564 -0.1337 0.3435 0.042 Uiso 1 1 calc R U . . .
C6 C 0.46107(7) 0.9077(2) 0.91217(9) 0.0360(4) Uani 1 1 d . . . . .
H6 H 0.4717 0.9981 0.9323 0.043 Uiso 1 1 calc R U . . .
C8 C 0.48335(7) 0.7808(2) 0.94585(9) 0.0333(4) Uani 1 1 d . . . . .
H8 H 0.5088 0.7861 0.9887 0.040 Uiso 1 1 calc R U . . .
C9 C 0.29248(6) 0.3223(2) 0.31809(8) 0.0312(4) Uani 1 1 d . . . . .
H9A H 0.2676 0.3949 0.2902 0.037 Uiso 1 1 calc R U . . .
H9B H 0.3129 0.3010 0.3032 0.037 Uiso 1 1 calc R U . . .
C10 C 0.46809(6) 0.64484(19) 0.91629(8) 0.0259(3) Uani 1 1 d . . . . .
H10 H 0.4833 0.5598 0.9394 0.031 Uiso 1 1 calc R U . . .
C12 C 0.43010(6) 0.63567(17) 0.85205(7) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.37340(8) 0.9832(2) 0.69313(9) 0.0341(4) Uani 1 1 d . . . . .
H14A H 0.3882 0.9258 0.6771 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3994 1.0266 0.7325 0.051 Uiso 1 1 calc R U . . .
H14C H 0.3531 1.0591 0.6636 0.051 Uiso 1 1 calc R U . . .
C16 C 0.39743(8) 0.3146(2) 0.88352(9) 0.0346(4) Uani 1 1 d . . . . .
H16A H 0.4048 0.2167 0.9001 0.052 Uiso 1 1 calc R U . . .
H16B H 0.3618 0.3269 0.8549 0.052 Uiso 1 1 calc R U . . .
H16C H 0.4107 0.3836 0.9174 0.052 Uiso 1 1 calc R U . . .
C17 C 0.37255(6) 0.3262(2) 0.42742(8) 0.0283(4) Uani 1 1 d . . . . .
H17 H 0.3840 0.2479 0.4161 0.034 Uiso 1 1 calc R U . . .
C18 C 0.38142(7) 0.5618(2) 0.62887(8) 0.0277(4) Uani 1 1 d . . . . .
H18 H 0.3616 0.6450 0.6106 0.033 Uiso 1 1 calc R U . . .
C19 C 0.21900(6) 0.1782(2) 0.29675(8) 0.0273(3) Uani 1 1 d . . . . .
H19 H 0.1962 0.2554 0.2795 0.033 Uiso 1 1 calc R U . . .
C20 C 0.41727(8) 0.3693(2) 0.68665(9) 0.0350(4) Uani 1 1 d . . . . .
H20 H 0.4266 0.2956 0.7162 0.042 Uiso 1 1 calc R U . . .
C21 C 0.28849(7) 0.0528(2) 0.33857(10) 0.0366(4) Uani 1 1 d . . . . .
H21 H 0.3214 0.0268 0.3550 0.044 Uiso 1 1 calc R U . . .
C22 C 0.43424(8) 0.3837(2) 0.65052(10) 0.0382(4) Uani 1 1 d . . . . .
H22 H 0.4568 0.3227 0.6502 0.046 Uiso 1 1 calc R U . . .
C24 C 0.42022(7) 0.5684(3) 0.56961(9) 0.0361(4) Uani 1 1 d . . . . .
H24A H 0.4549 0.5521 0.5853 0.043 Uiso 1 1 calc R U . . .
H24B H 0.4146 0.6735 0.5667 0.043 Uiso 1 1 calc R U . . .
C26 C 0.38648(7) 0.5019(2) 0.50477(8) 0.0294(4) Uani 1 1 d . . . . .
C28 C 0.33893(7) 0.5586(2) 0.46147(9) 0.0339(4) Uani 1 1 d . . . . .
H28 H 0.3274 0.6364 0.4729 0.041 Uiso 1 1 calc R U . . .
C30 C 0.30842(7) 0.5004(2) 0.40139(9) 0.0327(4) Uani 1 1 d . . . . .
H30 H 0.2766 0.5392 0.3727 0.039 Uiso 1 1 calc R U . . .
C31 C 0.32528(6) 0.3840(2) 0.38393(8) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.36224(19) -0.1370(5) 0.5608(2) 0.0733(5) Uani 0.606(7) 1 d D . P A 1
N3 N 0.3082(3) 0.0450(8) 0.5085(5) 0.0733(5) Uani 0.606(7) 1 d D . P A 1
C3 C 0.2674(2) -0.0417(7) 0.5014(3) 0.0733(5) Uani 0.606(7) 1 d D . P A 1
H3A H 0.2768 -0.1433 0.5090 0.110 Uiso 0.606(7) 1 calc R U P A 1
H3B H 0.2376 -0.0302 0.4595 0.110 Uiso 0.606(7) 1 calc R U P A 1
H3C H 0.2611 -0.0083 0.5311 0.110 Uiso 0.606(7) 1 calc R U P A 1
C11 C 0.3533(3) -0.0105(8) 0.5407(4) 0.0733(5) Uani 0.606(7) 1 d D . P A 1
H11 H 0.3797 0.0479 0.5488 0.088 Uiso 0.606(7) 1 calc R U P A 1
C23 C 0.2932(2) 0.1836(6) 0.4747(3) 0.0733(5) Uani 0.606(7) 1 d D U P A 1
H23A H 0.2875 0.2546 0.4970 0.110 Uiso 0.606(7) 1 calc R U P A 1
H23B H 0.2630 0.1698 0.4333 0.110 Uiso 0.606(7) 1 calc R U P A 1
H23C H 0.3194 0.2178 0.4715 0.110 Uiso 0.606(7) 1 calc R U P A 1
O3 O 0.3750(3) -0.1226(8) 0.5602(3) 0.0733(5) Uani 0.394(7) 1 d D . P A 2
N2 N 0.3119(4) 0.0473(12) 0.5105(7) 0.0733(5) Uani 0.394(7) 1 d D . P A 2
C7 C 0.3579(4) -0.0010(12) 0.5384(6) 0.0733(5) Uani 0.394(7) 1 d D . P A 2
H7 H 0.3808 0.0666 0.5422 0.088 Uiso 0.394(7) 1 calc R U P A 2
C15 C 0.2720(4) -0.0546(10) 0.4897(5) 0.0733(5) Uani 0.394(7) 1 d D . P A 2
H15A H 0.2699 -0.1205 0.4596 0.110 Uiso 0.394(7) 1 calc R U P A 2
H15B H 0.2410 -0.0022 0.4705 0.110 Uiso 0.394(7) 1 calc R U P A 2
H15C H 0.2784 -0.1094 0.5251 0.110 Uiso 0.394(7) 1 calc R U P A 2
C29 C 0.3100(4) 0.2093(9) 0.5070(5) 0.0733(5) Uani 0.394(7) 1 d D . P A 2
H29A H 0.3093 0.2480 0.5406 0.110 Uiso 0.394(7) 1 calc R U P A 2
H29B H 0.2803 0.2394 0.4674 0.110 Uiso 0.394(7) 1 calc R U P A 2
H29C H 0.3390 0.2456 0.5106 0.110 Uiso 0.394(7) 1 calc R U P A 2
O5 O 0.5075(2) 1.1098(5) 0.7761(3) 0.103(2) Uani 0.5 1 d D U P B -1
N7 N 0.5000 0.8707(3) 0.7500 0.0513(7) Uani 1 2 d DS TU P . .
C13 C 0.4949(2) 0.7231(6) 0.7689(3) 0.0732(19) Uani 0.5 1 d D U P C -1
H13A H 0.5178 0.6570 0.7692 0.110 Uiso 0.5 1 calc R U P C -1
H13B H 0.4612 0.6887 0.7397 0.110 Uiso 0.5 1 calc R U P C -1
H13C H 0.5024 0.7277 0.8103 0.110 Uiso 0.5 1 calc R U P C -1
C25 C 0.5064(2) 0.9844(7) 0.7886(3) 0.0599(14) Uani 0.5 1 d D U P B -1
H25 H 0.5101 0.9629 0.8258 0.072 Uiso 0.5 1 calc R U P B -1
C27 C 0.4879(2) 0.8948(10) 0.6904(3) 0.0753(18) Uani 0.5 1 d D U P C -1
H27A H 0.4524 0.8828 0.6598 0.113 Uiso 0.5 1 calc R U P C -1
H27B H 0.5055 0.8256 0.6821 0.113 Uiso 0.5 1 calc R U P C -1
H27C H 0.4974 0.9926 0.6878 0.113 Uiso 0.5 1 calc R U P C -1
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'
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'
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 114.30(6) . 7_556 ?
N1 Co1 N6 115.09(6) . . ?
N4 Co1 N1 81.04(6) . . ?
N4 Co1 N5 113.56(6) . 7_556 ?
N4 Co1 N6 112.62(6) . . ?
N6 Co1 N5 115.57(6) . 7_556 ?
O1 S1 O4 116.50(8) . . ?
O1 S1 N1 104.90(8) . . ?
O1 S1 C14 106.81(9) . . ?
O4 S1 N1 112.90(8) . . ?
O4 S1 C14 106.97(9) . . ?
N1 S1 C14 108.39(9) . . ?
O6 S2 O7 116.77(8) . . ?
O6 S2 N4 114.02(8) . . ?
O6 S2 C16 106.72(9) . . ?
O7 S2 N4 105.17(7) . . ?
O7 S2 C16 106.41(9) . . ?
N4 S2 C16 107.16(9) . . ?
S1 N1 Co1 120.63(8) . . ?
C1 N1 Co1 115.05(10) . . ?
C1 N1 S1 124.15(11) . . ?
S2 N4 Co1 119.18(8) . . ?
C12 N4 Co1 115.30(10) . . ?
C12 N4 S2 125.43(11) . . ?
C5 N5 Co1 126.43(13) . 7_556 ?
C19 N5 Co1 126.92(12) . 7_556 ?
C19 N5 C5 106.17(15) . . ?
C18 N6 Co1 127.52(13) . . ?
C18 N6 C20 105.81(16) . . ?
C20 N6 Co1 124.94(13) . . ?
C18 N8 C22 107.86(16) . . ?
C18 N8 C24 126.51(17) . . ?
C22 N8 C24 125.59(17) . . ?
C19 N9 C9 125.66(16) . . ?
C19 N9 C21 107.71(15) . . ?
C21 N9 C9 126.44(15) . . ?
N1 C1 C12 114.12(14) . . ?
C4 C1 N1 126.22(15) . . ?
C4 C1 C12 119.65(14) . . ?
C17 C2 H2 119.9 . . ?
C17 C2 C26 120.22(17) . . ?
C26 C2 H2 119.9 . . ?
C1 C4 H4 119.9 . . ?
C6 C4 C1 120.10(17) . . ?
C6 C4 H4 120.0 . . ?
N5 C5 H5 125.5 . . ?
C21 C5 N5 109.03(18) . . ?
C21 C5 H5 125.5 . . ?
C4 C6 H6 119.8 . . ?
C8 C6 C4 120.30(17) . . ?
C8 C6 H6 119.8 . . ?
C6 C8 H8 119.7 . . ?
C6 C8 C10 120.52(16) . . ?
C10 C8 H8 119.7 . . ?
N9 C9 H9A 109.4 . . ?
N9 C9 H9B 109.4 . . ?
N9 C9 C31 111.24(14) . . ?
H9A C9 H9B 108.0 . . ?
C31 C9 H9A 109.4 . . ?
C31 C9 H9B 109.4 . . ?
C8 C10 H10 119.9 . . ?
C8 C10 C12 120.20(16) . . ?
C12 C10 H10 119.9 . . ?
N4 C12 C1 114.40(13) . . ?
C10 C12 N4 126.39(15) . . ?
C10 C12 C1 119.21(15) . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17 119.7 . . ?
C2 C17 C31 120.61(18) . . ?
C31 C17 H17 119.7 . . ?
N6 C18 N8 110.81(17) . . ?
N6 C18 H18 124.6 . . ?
N8 C18 H18 124.6 . . ?
N5 C19 N9 110.68(16) . . ?
N5 C19 H19 124.7 . . ?
N9 C19 H19 124.7 . . ?
N6 C20 H20 125.4 . . ?
C22 C20 N6 109.22(18) . . ?
C22 C20 H20 125.4 . . ?
N9 C21 H21 126.8 . . ?
C5 C21 N9 106.41(16) . . ?
C5 C21 H21 126.8 . . ?
N8 C22 H22 126.9 . . ?
C20 C22 N8 106.29(17) . . ?
C20 C22 H22 126.9 . . ?
N8 C24 H24A 109.1 . . ?
N8 C24 H24B 109.1 . . ?
N8 C24 C26 112.58(16) . . ?
H24A C24 H24B 107.8 . . ?
C26 C24 H24A 109.1 . . ?
C26 C24 H24B 109.1 . . ?
C2 C26 C24 120.35(17) . . ?
C28 C26 C2 119.18(17) . . ?
C28 C26 C24 120.46(18) . . ?
C26 C28 H28 119.7 . . ?
C30 C28 C26 120.60(18) . . ?
C30 C28 H28 119.7 . . ?
C28 C30 H30 119.9 . . ?
C28 C30 C31 120.11(17) . . ?
C31 C30 H30 119.9 . . ?
C17 C31 C9 120.57(17) . . ?
C17 C31 C30 119.26(16) . . ?
C30 C31 C9 120.16(16) . . ?
C11 N3 C3 118.6(6) . . ?
C11 N3 C23 125.7(7) . . ?
C23 N3 C3 115.5(6) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C11 N3 122.6(6) . . ?
O2 C11 H11 118.7 . . ?
N3 C11 H11 118.7 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 N2 C15 119.6(9) . . ?
C7 N2 C29 111.4(9) . . ?
C15 N2 C29 128.9(9) . . ?
O3 C7 N2 129.1(10) . . ?
O3 C7 H7 115.5 . . ?
N2 C7 H7 115.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 N7 C13 116.1(4) . . ?
C25 N7 C27 121.9(6) . . ?
C27 N7 C13 120.5(5) . . ?
N7 C13 H13A 109.5 . . ?
N7 C13 H13B 109.5 . . ?
N7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C25 N7 122.5(6) . . ?
O5 C25 H25 118.7 . . ?
N7 C25 H25 118.7 . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 1.9840(14) . ?
Co1 N4 1.9831(14) . ?
Co1 N5 2.0145(15) 7_556 ?
Co1 N6 2.0036(15) . ?
S1 O1 1.4474(13) . ?
S1 O4 1.4479(14) . ?
S1 N1 1.5865(14) . ?
S1 C14 1.7622(19) . ?
S2 O6 1.4401(13) . ?
S2 O7 1.4451(13) . ?
S2 N4 1.5837(14) . ?
S2 C16 1.7632(19) . ?
N1 C1 1.416(2) . ?
N4 C12 1.406(2) . ?
N5 Co1 2.0144(15) 7_556 ?
N5 C5 1.377(2) . ?
N5 C19 1.324(2) . ?
N6 C18 1.323(2) . ?
N6 C20 1.388(2) . ?
N8 C18 1.342(2) . ?
N8 C22 1.372(3) . ?
N8 C24 1.469(2) . ?
N9 C9 1.471(2) . ?
N9 C19 1.343(2) . ?
N9 C21 1.367(3) . ?
C1 C4 1.393(2) . ?
C1 C12 1.418(2) . ?
C2 H2 0.9300 . ?
C2 C17 1.385(2) . ?
C2 C26 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C6 1.392(3) . ?
C5 H5 0.9300 . ?
C5 C21 1.358(3) . ?
C6 H6 0.9300 . ?
C6 C8 1.378(3) . ?
C8 H8 0.9300 . ?
C8 C10 1.391(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C31 1.510(2) . ?
C10 H10 0.9300 . ?
C10 C12 1.395(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C31 1.386(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C22 1.352(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C26 1.511(3) . ?
C26 C28 1.388(3) . ?
C28 H28 0.9300 . ?
C28 C30 1.386(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(3) . ?
O2 C11 1.231(6) . ?
N3 C3 1.469(8) . ?
N3 C11 1.304(7) . ?
N3 C23 1.454(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C11 H11 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O3 C7 1.223(10) . ?
N2 C7 1.311(11) . ?
N2 C15 1.429(11) . ?
N2 C29 1.479(11) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O5 C25 1.196(7) . ?
N7 C13 1.477(6) . ?
N7 C25 1.374(6) . ?
N7 C27 1.384(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C25 H25 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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 C4 178.27(14) . . . . ?
Co1 N1 C1 C12 -0.47(18) . . . . ?
Co1 N4 C12 C1 3.33(18) . . . . ?
Co1 N4 C12 C10 -176.96(14) . . . . ?
Co1 N5 C5 C21 172.06(14) 7_556 . . . ?
Co1 N5 C19 N9 -172.17(12) 7_556 . . . ?
Co1 N6 C18 N8 165.47(12) . . . . ?
Co1 N6 C20 C22 -166.29(14) . . . . ?
S1 N1 C1 C4 -6.5(3) . . . . ?
S1 N1 C1 C12 174.72(12) . . . . ?
S2 N4 C12 C1 -173.04(12) . . . . ?
S2 N4 C12 C10 6.7(2) . . . . ?
O1 S1 N1 Co1 -0.40(12) . . . . ?
O1 S1 N1 C1 -175.33(14) . . . . ?
O4 S1 N1 Co1 127.47(10) . . . . ?
O4 S1 N1 C1 -47.46(16) . . . . ?
O6 S2 N4 Co1 136.98(9) . . . . ?
O6 S2 N4 C12 -46.78(17) . . . . ?
O7 S2 N4 Co1 7.80(11) . . . . ?
O7 S2 N4 C12 -175.96(14) . . . . ?
N1 C1 C4 C6 -177.55(18) . . . . ?
N1 C1 C12 N4 -1.8(2) . . . . ?
N1 C1 C12 C10 178.43(15) . . . . ?
N5 C5 C21 N9 0.4(2) . . . . ?
N6 C20 C22 N8 0.5(2) . . . . ?
N8 C24 C26 C2 -94.3(2) . . . . ?
N8 C24 C26 C28 86.5(2) . . . . ?
N9 C9 C31 C17 80.5(2) . . . . ?
N9 C9 C31 C30 -100.0(2) . . . . ?
C1 C4 C6 C8 -1.2(3) . . . . ?
C2 C17 C31 C9 179.05(16) . . . . ?
C2 C17 C31 C30 -0.4(3) . . . . ?
C2 C26 C28 C30 -1.0(3) . . . . ?
C4 C1 C12 N4 179.33(15) . . . . ?
C4 C1 C12 C10 -0.4(2) . . . . ?
C4 C6 C8 C10 0.5(3) . . . . ?
C5 N5 C19 N9 0.3(2) . . . . ?
C6 C8 C10 C12 0.2(3) . . . . ?
C8 C10 C12 N4 -179.98(17) . . . . ?
C8 C10 C12 C1 -0.3(3) . . . . ?
C9 N9 C19 N5 -175.32(16) . . . . ?
C9 N9 C21 C5 175.01(17) . . . . ?
C12 C1 C4 C6 1.1(3) . . . . ?
C14 S1 N1 Co1 -114.22(11) . . . . ?
C14 S1 N1 C1 70.85(16) . . . . ?
C16 S2 N4 Co1 -105.17(11) . . . . ?
C16 S2 N4 C12 71.08(16) . . . . ?
C17 C2 C26 C24 -177.97(17) . . . . ?
C17 C2 C26 C28 1.3(3) . . . . ?
C18 N6 C20 C22 -0.3(2) . . . . ?
C18 N8 C22 C20 -0.5(2) . . . . ?
C18 N8 C24 C26 -94.7(2) . . . . ?
C19 N5 C5 C21 -0.4(2) . . . . ?
C19 N9 C9 C31 101.1(2) . . . . ?
C19 N9 C21 C5 -0.2(2) . . . . ?
C20 N6 C18 N8 0.0(2) . . . . ?
C21 N9 C9 C31 -73.3(2) . . . . ?
C21 N9 C19 N5 0.0(2) . . . . ?
C22 N8 C18 N6 0.3(2) . . . . ?
C22 N8 C24 C26 87.8(2) . . . . ?
C24 N8 C18 N6 -177.58(16) . . . . ?
C24 N8 C22 C20 177.41(17) . . . . ?
C24 C26 C28 C30 178.22(18) . . . . ?
C26 C2 C17 C31 -0.6(3) . . . . ?
C26 C28 C30 C31 0.0(3) . . . . ?
C28 C30 C31 C9 -178.80(17) . . . . ?
C28 C30 C31 C17 0.7(3) . . . . ?
C3 N3 C11 O2 6.2(15) . . . . ?
C23 N3 C11 O2 -169.4(9) . . . . ?
C15 N2 C7 O3 -14(2) . . . . ?
C29 N2 C7 O3 164.3(13) . . . . ?
C13 N7 C25 O5 -174.6(6) . . . . ?
C27 N7 C25 O5 -8.5(8) . . . . ?
