#------------------------------------------------------------------------------
#$Date: 2026-04-29 00:57:40 +0200 (Wed, 29 Apr 2026) $
#$Revision: 305647 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720938.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_7720938
loop_
_publ_author_name
'Liao, Chengjie'
'Liu, Ting'
'Chang, Hui'
'Li, Fengyu'
'Lu, Jin'
'Zhang, Dexiang'
'Wen, Tian'
'Jiang, Zhi-Qiang'
_publ_section_title
;
 Two-component bimetallic sulfides Enhancing OER Activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00794E
_journal_year                    2026
_chemical_formula_moiety         '0.25(C168 H124 Co8 N16 O32)'
_chemical_formula_sum            'C42 H31 Co2 N4 O8'
_chemical_formula_weight         837.57
_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             2025-09-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2025-09-28 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.353(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1162(4)
_cell_length_b                   14.0082(2)
_cell_length_c                   16.8283(3)
_cell_measurement_reflns_used    12169
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.5010
_cell_measurement_theta_min      4.0140
_cell_volume                     4173.21(15)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23169
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.749
_diffrn_reflns_theta_min         4.024
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.683
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.146
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4333
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1608
_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)+(0.1240P)²+246.8318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4234
_refine_ls_wR_factor_ref         0.4248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4030
_reflns_number_total             4333
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00794e2.cif
_cod_data_source_block           PZH-9
_cod_original_cell_volume        4173.21(14)
_cod_database_code               7720938
_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, {H29,H29A,H29B} of C29, All N(H) groups
 At 1.5 times of:
  {H26A,H26B,H26C} of C26, {H28A,H28B,H28C} of C28, {H35A,H35B,H35C} of C35,
  {H37A,H37B,H37C} of C37
2. Restrained planarity
 N1, N2, C21, C29, C22, C24, C25, C23, C27
 with sigma of 0.1
 C5, C2, C11, C10, C7, C6
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C32) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C10) = Uanis(C7) = Uanis(C6) = Uanis(C2) = Uanis(C11)
Uanis(C3) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C9) =
Uanis(C8)
4. Others
 Fixed Sof: H29(0.5) H29A(0.5) H29B(0.5) N2(0.5) C6(0.5) H6(0.5) C7(0.5)
 H7(0.5) C10(0.5) C11(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5)
 H18(0.5) C19(0.5) H19(0.5) C21(0.5) H21(0.5) C22(0.5) C23(0.5) C24(0.5)
 H24(0.5) C25(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C27(0.5) C28(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) N3(0.5) H3(0.5) C3(0.5) C4(0.5) C8(0.5) H8(0.5)
 C9(0.5) H9(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5)
 H15(0.5) C30(0.5) C31(0.5) C32(0.5) C33(0.5) H33(0.5) C34(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C24(H24), N3(H3), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C33(H33)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C)
;
_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 0.33215(9) 0.74599(11) 0.54704(10) 0.0185(5) Uani 1 1 d . . . . .
O1 O 0.3235(5) 0.6579(7) 0.6365(6) 0.041(2) Uani 1 1 d . . . . .
O2 O 0.1982(6) 0.6602(8) 0.5574(6) 0.057(3) Uani 1 1 d . . . . .
O3 O 0.3125(4) 0.3595(6) 0.9564(5) 0.0336(19) Uani 1 1 d . . . . .
O4 O 0.1884(5) 0.3548(6) 0.8825(6) 0.039(2) Uani 1 1 d . . . . .
N1 N 0.4468(6) 0.7558(9) 0.6072(7) 0.043(3) Uani 1 1 d . . . . .
C1 C 0.2582(7) 0.6372(8) 0.6261(7) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.2531(6) 0.5785(7) 0.6977(6) 0.0222(16) Uani 1 1 d . . . . .
C5 C 0.2508(6) 0.4579(8) 0.8308(7) 0.026(2) Uani 1 1 d . . . . .
C20 C 0.2505(6) 0.3873(8) 0.8946(7) 0.026(2) Uani 1 1 d . . . . .
C29 C 0.6338(7) 0.7795(13) 0.6360(9) 0.051(4) Uani 1 1 d . . . . .
H29 H 0.6804 0.7505 0.6705 0.062 Uiso 0.5 1 calc R . P A 1
H29A H 0.6766 0.7631 0.6935 0.062 Uiso 0.5 1 calc R . P B 2
H29B H 0.6434 0.8420 0.6187 0.062 Uiso 0.5 1 calc R . P B 2
N2 N 0.5612(11) 0.6806(14) 0.6902(12) 0.031(4) Uani 0.5 1 d . . P C 1
C6 C 0.2984(12) 0.5003(15) 0.7306(13) 0.0222(16) Uani 0.5 1 d . . P D 1
H6 H 0.3310 0.4866 0.7073 0.027 Uiso 0.5 1 calc R . P D 1
C7 C 0.2994(13) 0.4402(16) 0.7956(14) 0.0222(16) Uani 0.5 1 d . . P D 1
H7 H 0.3322 0.3883 0.8156 0.027 Uiso 0.5 1 calc R . P D 1
C10 C 0.2048(13) 0.5372(17) 0.8062(15) 0.0222(16) Uani 0.5 1 d . . P D 1
C11 C 0.2020(14) 0.5984(18) 0.7353(13) 0.0222(16) Uani 0.5 1 d . . P D 1
C16 C 0.1632(14) 0.5683(17) 0.8525(18) 0.034(5) Uani 0.5 1 d . . P D 1
H16 H 0.1630 0.5298 0.8975 0.040 Uiso 0.5 1 calc R . P D 1
C17 C 0.1239(14) 0.6535(18) 0.8312(18) 0.037(6) Uani 0.5 1 d . . P D 1
H17 H 0.0989 0.6735 0.8627 0.044 Uiso 0.5 1 calc R . P D 1
C18 C 0.122(2) 0.709(2) 0.761(2) 0.051(8) Uani 0.5 1 d . . P D 1
H18 H 0.0943 0.7653 0.7456 0.061 Uiso 0.5 1 calc R . P D 1
C19 C 0.1606(14) 0.6860(18) 0.7130(18) 0.036(6) Uani 0.5 1 d . . P D 1
H19 H 0.1592 0.7259 0.6681 0.043 Uiso 0.5 1 calc R . P D 1
C21 C 0.4937(11) 0.6823(14) 0.6731(12) 0.025(4) Uani 0.5 1 d . . P C 1
H21 H 0.4743 0.6405 0.6999 0.029 Uiso 0.5 1 calc R . P C 1
C22 C 0.5721(12) 0.7546(18) 0.6392(14) 0.019(5) Uani 0.5 1 d . U P C 1
C23 C 0.5010(14) 0.793(2) 0.5882(18) 0.022(6) Uani 0.5 1 d . . P C 1
C24 C 0.4894(13) 0.8655(16) 0.5288(15) 0.028(4) Uani 0.5 1 d . U P C 1
H24 H 0.4419 0.8928 0.4949 0.033 Uiso 0.5 1 calc R . P C 1
C25 C 0.5538(13) 0.8975(19) 0.5212(15) 0.032(5) Uani 0.5 1 d . . P C 1
C26 C 0.541(2) 0.977(2) 0.453(2) 0.059(9) Uani 0.5 1 d . . P C 1
H26A H 0.5004 0.9597 0.3955 0.089 Uiso 0.5 1 calc GR . P C 1
H26B H 0.5865 0.9855 0.4482 0.089 Uiso 0.5 1 calc GR . P C 1
H26C H 0.5293 1.0352 0.4736 0.089 Uiso 0.5 1 calc GR . P C 1
C27 C 0.6211(15) 0.861(2) 0.5699(19) 0.040(6) Uani 0.5 1 d . . P C 1
C28 C 0.6866(16) 0.893(2) 0.553(3) 0.057(9) Uani 0.5 1 d . . P C 1
H28A H 0.7338 0.8812 0.6065 0.086 Uiso 0.5 1 calc GR . P C 1
H28B H 0.6819 0.9600 0.5397 0.086 Uiso 0.5 1 calc GR . P C 1
H28C H 0.6850 0.8579 0.5035 0.086 Uiso 0.5 1 calc GR . P C 1
N3 N 0.5547(12) 0.8326(15) 0.7094(14) 0.032(4) Uani 0.5 1 d . U P C 2
H3 H 0.5873 0.8635 0.7557 0.038 Uiso 0.5 1 calc R . P C 2
C3 C 0.196(2) 0.589(3) 0.714(2) 0.045(3) Uani 0.5 1 d . U P D 2
C4 C 0.1911(15) 0.5270(19) 0.7794(16) 0.027(5) Uani 0.5 1 d . U P D 2
C8 C 0.3139(19) 0.524(2) 0.752(2) 0.045(3) Uani 0.5 1 d . . P D 2
H8 H 0.3579 0.5291 0.7475 0.054 Uiso 0.5 1 calc R . P D 2
C9 C 0.311(2) 0.463(2) 0.815(2) 0.045(3) Uani 0.5 1 d . . P D 2
H9 H 0.3524 0.4228 0.8471 0.054 Uiso 0.5 1 calc R . P D 2
C12 C 0.1313(18) 0.650(2) 0.662(2) 0.045(3) Uani 0.5 1 d . U P D 2
H12 H 0.1313 0.6874 0.6164 0.054 Uiso 0.5 1 calc R . P D 2
C13 C 0.0702(17) 0.654(2) 0.677(2) 0.045(3) Uani 0.5 1 d . U P D 2
H13 H 0.0298 0.6949 0.6436 0.054 Uiso 0.5 1 calc R . P D 2
C14 C 0.0702(16) 0.597(2) 0.7452(19) 0.045(3) Uani 0.5 1 d . U P D 2
H14 H 0.0302 0.6022 0.7580 0.054 Uiso 0.5 1 calc R . P D 2
C15 C 0.1286(17) 0.530(2) 0.795(2) 0.045(3) Uani 0.5 1 d . U P D 2
H15 H 0.1256 0.4904 0.8375 0.054 Uiso 0.5 1 calc R . P D 2
C30 C 0.4967(15) 0.747(2) 0.5854(17) 0.029(6) Uani 0.5 1 d . . P C 2
C31 C 0.4779(11) 0.8207(19) 0.6820(17) 0.033(5) Uani 0.5 1 d . . P C 2
C32 C 0.5670(14) 0.785(2) 0.6470(16) 0.025(5) Uani 0.5 1 d . U P C 2
C33 C 0.4920(17) 0.692(2) 0.5151(19) 0.043(6) Uani 0.5 1 d . . P C 2
H33 H 0.4446 0.6697 0.4730 0.051 Uiso 0.5 1 calc R . P C 2
C34 C 0.5555(16) 0.666(3) 0.5024(19) 0.053(8) Uani 0.5 1 d . . P C 2
C35 C 0.5559(14) 0.591(2) 0.4175(18) 0.042(6) Uani 0.5 1 d . . P C 2
H35A H 0.5374 0.6265 0.3620 0.063 Uiso 0.5 1 calc GR . P C 2
H35B H 0.5239 0.5371 0.4086 0.063 Uiso 0.5 1 calc GR . P C 2
H35C H 0.6064 0.5700 0.4359 0.063 Uiso 0.5 1 calc GR . P C 2
C36 C 0.6281(14) 0.710(2) 0.5687(18) 0.041(6) Uani 0.5 1 d . . P C 2
C37 C 0.6994(18) 0.696(3) 0.558(3) 0.060(9) Uani 0.5 1 d . . P C 2
H37A H 0.6931 0.7292 0.5047 0.090 Uiso 0.5 1 calc GR . P C 2
H37B H 0.7070 0.6296 0.5526 0.090 Uiso 0.5 1 calc GR . P C 2
H37C H 0.7424 0.7220 0.6099 0.090 Uiso 0.5 1 calc GR . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Co1 Co1 87.2(3) . 7_566 ?
O1 Co1 O2 160.0(4) . 7_566 ?
O1 Co1 O3 93.5(4) . 6_565 ?
O1 Co1 O4 85.0(4) . 4_556 ?
O1 Co1 N1 98.6(4) . . ?
O2 Co1 Co1 73.1(3) 7_566 7_566 ?
O2 Co1 O4 87.7(4) 7_566 4_556 ?
O3 Co1 Co1 81.6(2) 6_565 7_566 ?
O3 Co1 O2 87.2(4) 6_565 7_566 ?
O3 Co1 O4 160.1(3) 6_565 4_556 ?
O3 Co1 N1 101.2(4) 6_565 . ?
O4 Co1 Co1 78.5(2) 4_556 7_566 ?
N1 Co1 Co1 173.4(3) . 7_566 ?
N1 Co1 O2 100.9(4) . 7_566 ?
N1 Co1 O4 98.7(4) . 4_556 ?
C1 O1 Co1 119.1(8) . . ?
C1 O2 Co1 136.3(9) . 7_566 ?
C20 O3 Co1 128.0(8) . 6_566 ?
C20 O4 Co1 128.6(8) . 4_546 ?
C21 N1 Co1 119.6(10) . . ?
C23 N1 Co1 138.2(14) . . ?
C23 N1 C21 98.3(16) . . ?
C30 N1 Co1 137.5(14) . . ?
C30 N1 C31 104.5(18) . . ?
C31 N1 Co1 113.5(11) . . ?
O1 C1 C2 118.3(10) . . ?
O2 C1 O1 123.1(11) . . ?
O2 C1 C2 118.5(11) . . ?
C6 C2 C1 118.6(13) . . ?
C6 C2 C11 116.6(15) . . ?
C11 C2 C1 124.8(13) . . ?
C3 C2 C1 121(2) . . ?
C3 C2 C8 121(2) . . ?
C8 C2 C1 117.7(17) . . ?
C20 C5 C4 126.4(14) . . ?
C7 C5 C20 116.3(13) . . ?
C10 C5 C20 122.0(13) . . ?
C10 C5 C7 121.7(16) . . ?
C9 C5 C20 119.5(18) . . ?
C9 C5 C4 114(2) . . ?
O3 C20 O4 123.2(11) . . ?
O3 C20 C5 118.2(10) . . ?
O4 C20 C5 118.5(9) . . ?
H29A C29 H29B 107.7 . . ?
C22 C29 H29 123.4 . . ?
C22 C29 C27 113.2(17) . . ?
C27 C29 H29 123.4 . . ?
C32 C29 H29A 108.9 . . ?
C32 C29 H29B 108.9 . . ?
C32 C29 C36 113.6(18) . . ?
C36 C29 H29A 108.9 . . ?
C36 C29 H29B 108.9 . . ?
C21 N2 C22 108.0(19) . . ?
C2 C6 H6 117.6 . . ?
C2 C6 C7 125(2) . . ?
C7 C6 H6 117.6 . . ?
C5 C7 H7 120.5 . . ?
C6 C7 C5 119(2) . . ?
C6 C7 H7 120.5 . . ?
C5 C10 C11 119(2) . . ?
C5 C10 C16 124(2) . . ?
C11 C10 C16 117(2) . . ?
C10 C11 C2 119(2) . . ?
C19 C11 C2 119(2) . . ?
C19 C11 C10 121(2) . . ?
C10 C16 H16 119.2 . . ?
C17 C16 C10 122(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 119(2) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 117.9 . . ?
C19 C18 C17 124(2) . . ?
C19 C18 H18 117.9 . . ?
C11 C19 H19 121.2 . . ?
C18 C19 C11 118(2) . . ?
C18 C19 H19 121.2 . . ?
N1 C21 H21 122.5 . . ?
N2 C21 N1 115.0(18) . . ?
N2 C21 H21 122.5 . . ?
C29 C22 N2 129(2) . . ?
C29 C22 C23 126(2) . . ?
C23 C22 N2 104(2) . . ?
N1 C23 C22 114(2) . . ?
C24 C23 N1 125(2) . . ?
C24 C23 C22 121(2) . . ?
C23 C24 H24 121.6 . . ?
C23 C24 C25 117(2) . . ?
C25 C24 H24 121.6 . . ?
C24 C25 C26 117(2) . . ?
C27 C25 C24 122(2) . . ?
C27 C25 C26 120(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 119(2) . . ?
C25 C27 C29 121(2) . . ?
C25 C27 C28 119(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 N3 H3 127.3 . . ?
C32 N3 H3 127.3 . . ?
C32 N3 C31 105(2) . . ?
C2 C3 C4 119(3) . . ?
C2 C3 C12 124(3) . . ?
C4 C3 C12 116(3) . . ?
C3 C4 C5 121(2) . . ?
C15 C4 C5 118(2) . . ?
C15 C4 C3 121(3) . . ?
C2 C8 H8 119.4 . . ?
C2 C8 C9 121(3) . . ?
C9 C8 H8 119.4 . . ?
C5 C9 C8 123(3) . . ?
C5 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C3 C12 H12 118.6 . . ?
C13 C12 C3 123(3) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118(3) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 123(3) . . ?
C15 C14 H14 118.6 . . ?
C4 C15 C14 118(3) . . ?
C4 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
N1 C30 C32 115(3) . . ?
N1 C30 C33 126(3) . . ?
C33 C30 C32 119(3) . . ?
N1 C31 C31 140.1(12) . 2_656 ?
N3 C31 N1 108.5(19) . . ?
N3 C31 C31 78.7(16) . 2_656 ?
N3 C32 C29 130(2) . . ?
N3 C32 C30 105(2) . . ?
C30 C32 C29 124(2) . . ?
C30 C33 H33 117.8 . . ?
C30 C33 C34 124(3) . . ?
C34 C33 H33 117.8 . . ?
C33 C34 C35 128(3) . . ?
C33 C34 C36 114(3) . . ?
C36 C34 C35 118(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 . . ?
C29 C36 C34 123(2) . . ?
C29 C36 C37 116(3) . . ?
C34 C36 C37 120(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 Co1 2.911(3) 7_566 ?
Co1 O1 2.016(9) . ?
Co1 O2 2.042(9) 7_566 ?
Co1 O3 2.023(8) 6_565 ?
Co1 O4 2.090(8) 4_556 ?
Co1 N1 2.036(10) . ?
O1 C1 1.274(15) . ?
O2 Co1 2.042(9) 7_566 ?
O2 C1 1.253(15) . ?
O3 Co1 2.023(8) 6_566 ?
O3 C20 1.247(13) . ?
O4 Co1 2.090(8) 4_546 ?
O4 C20 1.252(14) . ?
N1 C21 1.48(2) . ?
N1 C23 1.38(3) . ?
N1 C30 1.23(3) . ?
N1 C31 1.43(3) . ?
C1 C2 1.503(14) . ?
C2 C6 1.36(2) . ?
C2 C11 1.47(3) . ?
C2 C3 1.31(4) . ?
C2 C8 1.36(4) . ?
C5 C20 1.462(15) . ?
C5 C7 1.38(3) . ?
C5 C10 1.38(3) . ?
C5 C4 1.46(3) . ?
C5 C9 1.37(4) . ?
C29 H29 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C22 1.31(3) . ?
C29 C27 1.53(3) . ?
C29 C32 1.44(3) . ?
C29 C36 1.45(3) . ?
N2 C21 1.25(3) . ?
N2 C22 1.43(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.37(3) . ?
C7 H7 0.9300 . ?
C10 C11 1.45(3) . ?
C10 C16 1.46(3) . ?
C11 C19 1.43(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.38(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.41(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.39(4) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.38(3) . ?
C23 C24 1.37(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.43(3) . ?
C25 C26 1.53(4) . ?
C25 C27 1.31(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.54(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N3 H3 0.8600 . ?
N3 C31 1.40(3) . ?
N3 C32 1.36(3) . ?
C3 C4 1.44(4) . ?
C3 C12 1.45(5) . ?
C4 C15 1.40(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.38(5) . ?
C9 H9 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.37(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.40(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.42(4) . ?
C15 H15 0.9300 . ?
C30 C32 1.40(4) . ?
C30 C33 1.38(4) . ?
C31 C31 2.02(5) 2_656 ?
C33 H33 0.9300 . ?
C33 C34 1.44(4) . ?
C34 C35 1.77(4) . ?
C34 C36 1.49(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.54(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
