#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:30:43 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707241.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_7707241
loop_
_publ_author_name
'Chainok, Kittipong'
'Jittirattanakun, Siripak'
'Theppitak, Chatphorn'
'Jiajaroen, Suwadee'
'Puangsing, Praifon'
'Saphu, Watcharin'
'Kielar, Filip'
'Dungkaew, Winya'
'Rungtaweevoranit, Bunyarat'
'Sukwattanasinitt, Mongkol'
_publ_section_title
;
 Coordination-driven self-assembly of a series of dinuclear
 M₂L₂ mesocates with a bis-bidentate pyridylimine
 ligand.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7736
_journal_page_last               7743
_journal_paper_doi               10.1039/d1dt00146a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C64 H44 Co2 N12 O4 S4), 9(C H4 O)'
_chemical_formula_sum            'C137 H124 Co4 N24 O17 S8'
_chemical_formula_weight         2870.79
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-01 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.9740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.1254(6)
_cell_length_b                   13.9281(4)
_cell_length_c                   24.4535(9)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.107
_cell_measurement_theta_min      3.846
_cell_volume                     6762.3(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33871
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.226
_diffrn_reflns_theta_min         3.877
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.533
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.5836.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Dark-red
_exptl_crystal_colour_primary    Dark-red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       rod
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6601
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0793P)²+26.4990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6080
_reflns_number_total             6601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00146a2.cif
_cod_data_source_block           1co
_cod_depositor_comments
'Adding full bibliography for 7707240--7707244.cif.'
_cod_database_code               7707241
_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   0.608
_shelx_estimated_absorpt_t_min   0.270
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-C35
 1.4 with sigma of 0.001
 O4-C34 \\sim O4-C34A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C34) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O5, C35
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C34, O4
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O4, C34A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(H4B)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(H4A)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Fixed Sof: O5(0.25) H5A(0.25) C35(0.25) H35A(0.25) H35B(0.25) H35C(0.25)
6.a Riding coordinates:
 O3(H3A), O5(H5A), C35(H35A,H35B,H35C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
6.c Tetrahedral OH refined with riding coordinates:
 O4(H4A), O4(H4B)
6.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F)
;
_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 0.32442(2) 0.71084(3) 0.68685(2) 0.02184(16) Uani 1 1 d . . . . .
S1 S 0.14199(5) 0.93795(7) 0.64530(5) 0.0466(3) Uani 1 1 d . . . . .
S2 S 0.41383(5) 0.69052(7) 0.89717(4) 0.0367(2) Uani 1 1 d . . . . .
O1 O 0.42913(13) 0.91144(16) 0.47375(11) 0.0347(6) Uani 1 1 d . . . . .
O2 O 0.55921(13) 0.75473(16) 0.33331(12) 0.0372(6) Uani 1 1 d . . . . .
O3 O 0.23516(17) 0.4138(3) 0.35951(17) 0.0673(9) Uani 1 1 d . . . . .
H3A H 0.263378 0.454875 0.357556 0.101 Uiso 1 1 d R U . . .
O4 O 0.2442(2) 0.4170(3) 0.47462(18) 0.0781(11) Uani 1 1 d D U . . .
H4A H 0.239327 0.418780 0.439076 0.117 Uiso 0.58(5) 1 calc R U P A 1
H4B H 0.234458 0.418919 0.438338 0.117 Uiso 0.42(5) 1 calc R U P A 2
O5 O 0.5002(6) 0.5113(11) 0.4983(9) 0.0355(19) Uani 0.25 1 d D U P B -1
H5A H 0.515453 0.455797 0.497847 0.053 Uiso 0.25 1 d R U P B -1
N1 N 0.24284(14) 0.7993(2) 0.67263(13) 0.0308(6) Uani 1 1 d . . . . .
N2 N 0.35247(14) 0.70036(19) 0.77683(13) 0.0274(6) Uani 1 1 d . . . . .
N3 N 0.26485(12) 0.58305(18) 0.67002(12) 0.0244(5) Uani 1 1 d . . . . .
N4 N 0.30291(12) 0.68386(18) 0.59351(11) 0.0234(5) Uani 1 1 d . . . . .
N5 N 0.58233(12) 0.35901(17) 0.31274(11) 0.0214(5) Uani 1 1 d . . . . .
N6 N 0.60875(13) 0.17064(18) 0.31054(11) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.20108(16) 0.8560(2) 0.66102(15) 0.0281(7) Uani 1 1 d . . . . .
C2 C 0.37729(16) 0.6952(2) 0.82639(16) 0.0279(7) Uani 1 1 d . . . . .
C3 C 0.24263(16) 0.5351(2) 0.70751(15) 0.0306(7) Uani 1 1 d . . . . .
H3 H 0.252161 0.559812 0.745684 0.037 Uiso 1 1 calc R U . . .
C4 C 0.20603(19) 0.4501(3) 0.69217(17) 0.0390(8) Uani 1 1 d . . . . .
H4 H 0.191560 0.417308 0.719875 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1910(2) 0.4142(3) 0.63746(18) 0.0425(9) Uani 1 1 d . . . . .
H5 H 0.164679 0.357627 0.626084 0.051 Uiso 1 1 calc R U . . .
C6 C 0.21504(19) 0.4618(3) 0.59849(16) 0.0375(8) Uani 1 1 d . . . . .
H6 H 0.206789 0.437296 0.560428 0.045 Uiso 1 1 calc R U . . .
C7 C 0.25135(16) 0.5461(2) 0.61656(14) 0.0273(6) Uani 1 1 d . . . . .
C8 C 0.27709(16) 0.6014(2) 0.57730(14) 0.0268(6) Uani 1 1 d . . . . .
H8 H 0.274501 0.576127 0.540515 0.032 Uiso 1 1 calc R U . . .
C9 C 0.33177(15) 0.7373(2) 0.55814(13) 0.0239(6) Uani 1 1 d . . . . .
C10 C 0.32628(15) 0.8369(2) 0.55848(14) 0.0263(6) Uani 1 1 d . . . . .
H10 H 0.300180 0.866489 0.578643 0.032 Uiso 1 1 calc R U . . .
C11 C 0.35891(16) 0.8931(2) 0.52937(14) 0.0273(6) Uani 1 1 d . . . . .
H11 H 0.355414 0.961105 0.529780 0.033 Uiso 1 1 calc R U . . .
C12 C 0.39665(16) 0.8495(2) 0.49966(14) 0.0268(6) Uani 1 1 d . . . . .
C13 C 0.40069(17) 0.7499(2) 0.49758(15) 0.0295(7) Uani 1 1 d . . . . .
H13 H 0.425274 0.720157 0.476140 0.035 Uiso 1 1 calc R U . . .
C14 C 0.36826(16) 0.6947(2) 0.52728(15) 0.0280(7) Uani 1 1 d . . . . .
H14 H 0.371182 0.626657 0.526393 0.034 Uiso 1 1 calc R U . . .
C15 C 0.46116(16) 0.8707(2) 0.43784(15) 0.0267(7) Uani 1 1 d . . . . .
C16 C 0.53055(17) 0.8673(2) 0.45840(15) 0.0319(7) Uani 1 1 d . . . . .
H16 H 0.555342 0.891494 0.495960 0.038 Uiso 1 1 calc R U . . .
C17 C 0.56383(16) 0.8281(2) 0.42333(16) 0.0316(7) Uani 1 1 d . . . . .
H17 H 0.611628 0.825728 0.436393 0.038 Uiso 1 1 calc R U . . .
C18 C 0.52616(18) 0.7925(2) 0.36929(17) 0.0304(7) Uani 1 1 d . . . . .
C19 C 0.45629(18) 0.7975(2) 0.34879(17) 0.0322(7) Uani 1 1 d . . . . .
H19 H 0.431199 0.774032 0.311115 0.039 Uiso 1 1 calc R U . . .
C20 C 0.42365(16) 0.8367(2) 0.38374(16) 0.0304(7) Uani 1 1 d . . . . .
H20 H 0.375879 0.840214 0.370525 0.036 Uiso 1 1 calc R U . . .
C21 C 0.56187(16) 0.6559(2) 0.32977(15) 0.0271(7) Uani 1 1 d . . . . .
C22 C 0.58922(15) 0.6202(2) 0.28946(14) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.603919 0.663012 0.266012 0.031 Uiso 1 1 calc R U . . .
C23 C 0.59483(14) 0.5223(2) 0.28381(14) 0.0239(6) Uani 1 1 d . . . . .
H23 H 0.613561 0.497774 0.256443 0.029 Uiso 1 1 calc R U . . .
C24 C 0.57317(14) 0.4593(2) 0.31802(14) 0.0224(6) Uani 1 1 d . . . . .
C25 C 0.54570(15) 0.4959(2) 0.35822(14) 0.0249(6) Uani 1 1 d . . . . .
H25 H 0.530813 0.453135 0.381557 0.030 Uiso 1 1 calc R U . . .
C26 C 0.54001(16) 0.5943(2) 0.36432(15) 0.0283(7) Uani 1 1 d . . . . .
H26 H 0.521422 0.619089 0.391720 0.034 Uiso 1 1 calc R U . . .
C27 C 0.53889(15) 0.3003(2) 0.31935(14) 0.0246(6) Uani 1 1 d . . . . .
H27 H 0.499181 0.323692 0.324716 0.030 Uiso 1 1 calc R U . . .
C28 C 0.55082(15) 0.1968(2) 0.31858(14) 0.0241(6) Uani 1 1 d . . . . .
C29 C 0.50611(16) 0.1311(2) 0.32742(15) 0.0288(7) Uani 1 1 d . . . . .
H29 H 0.466218 0.152059 0.333476 0.035 Uiso 1 1 calc R U . . .
C30 C 0.52080(17) 0.0340(2) 0.32724(15) 0.0317(7) Uani 1 1 d . . . . .
H30 H 0.491084 -0.012802 0.333204 0.038 Uiso 1 1 calc R U . . .
C31 C 0.57924(18) 0.0065(2) 0.31826(16) 0.0325(7) Uani 1 1 d . . . . .
H31 H 0.590027 -0.059612 0.317418 0.039 Uiso 1 1 calc R U . . .
C32 C 0.62221(16) 0.0769(2) 0.31044(14) 0.0273(6) Uani 1 1 d . . . . .
H32 H 0.662668 0.057568 0.304815 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2225(2) 0.3193(3) 0.3444(3) 0.0645(14) Uani 1 1 d . . . . .
H33A H 0.212316 0.312189 0.302401 0.097 Uiso 1 1 calc R U . . .
H33B H 0.183894 0.297447 0.354675 0.097 Uiso 1 1 calc R U . . .
H33C H 0.262149 0.280713 0.365319 0.097 Uiso 1 1 calc R U . . .
C34 C 0.2997(9) 0.3608(16) 0.5039(6) 0.061(3) Uani 0.58(5) 1 d D U P A 1
H34A H 0.297996 0.300905 0.482373 0.092 Uiso 0.58(5) 1 calc R U P A 1
H34B H 0.299365 0.346086 0.542939 0.092 Uiso 0.58(5) 1 calc R U P A 1
H34C H 0.341066 0.395777 0.506918 0.092 Uiso 0.58(5) 1 calc R U P A 1
C35 C 0.4319(5) 0.5062(10) 0.4921(6) 0.033(2) Uani 0.25 1 d D U P B -1
H35A H 0.423236 0.447266 0.510311 0.050 Uiso 0.25 1 d R U P B -1
H35B H 0.419016 0.561996 0.510311 0.050 Uiso 0.25 1 d R U P B -1
H35C H 0.405356 0.505306 0.450451 0.050 Uiso 0.25 1 d R U P B -1
C34A C 0.3163(9) 0.3931(18) 0.5023(9) 0.056(4) Uani 0.42(5) 1 d D U P A 2
H34D H 0.325490 0.331037 0.487634 0.085 Uiso 0.42(5) 1 calc R U P A 2
H34E H 0.327437 0.389407 0.544557 0.085 Uiso 0.42(5) 1 calc R U P A 2
H34F H 0.343751 0.442949 0.493003 0.085 Uiso 0.42(5) 1 calc R U P A 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'
S S 0.3331 0.5567 '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 98.10(11) . . ?
N1 Co1 N3 93.57(10) . . ?
N1 Co1 N4 93.61(11) . . ?
N1 Co1 N5 165.72(11) . 5_666 ?
N1 Co1 N6 92.80(10) . 5_666 ?
N2 Co1 N3 94.67(10) . . ?
N2 Co1 N4 165.53(10) . . ?
N2 Co1 N5 91.89(10) . 5_666 ?
N2 Co1 N6 94.31(10) . 5_666 ?
N3 Co1 N4 76.05(10) . . ?
N3 Co1 N5 95.76(9) . 5_666 ?
N3 Co1 N6 168.15(10) . 5_666 ?
N5 Co1 N4 78.24(9) 5_666 . ?
N6 Co1 N4 93.58(10) 5_666 . ?
N6 Co1 N5 76.22(9) 5_666 5_666 ?
C12 O1 C15 117.2(2) . . ?
C21 O2 C18 117.0(2) . . ?
C33 O3 H3A 135.9 . . ?
C34 O4 H4A 109.5 . . ?
C34A O4 H4B 109.5 . . ?
C35 O5 H5A 109.7 . . ?
C1 N1 Co1 171.4(3) . . ?
C2 N2 Co1 170.1(3) . . ?
C3 N3 Co1 127.1(2) . . ?
C7 N3 Co1 115.0(2) . . ?
C7 N3 C3 117.8(3) . . ?
C8 N4 Co1 113.0(2) . . ?
C8 N4 C9 120.5(3) . . ?
C9 N4 Co1 124.1(2) . . ?
C24 N5 Co1 125.80(18) . 5_666 ?
C27 N5 Co1 113.4(2) . 5_666 ?
C27 N5 C24 119.4(2) . . ?
C28 N6 Co1 113.86(19) . 5_666 ?
C32 N6 Co1 127.6(2) . 5_666 ?
C32 N6 C28 117.8(3) . . ?
N1 C1 S1 179.2(4) . . ?
N2 C2 S2 178.5(3) . . ?
N3 C3 H3 119.0 . . ?
N3 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 H6 120.8 . . ?
N3 C7 C6 123.0(3) . . ?
N3 C7 C8 115.6(3) . . ?
C6 C7 C8 121.4(3) . . ?
N4 C8 C7 118.9(3) . . ?
N4 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 N4 117.6(3) . . ?
C14 C9 N4 122.7(3) . . ?
C14 C9 C10 119.6(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
O1 C12 C11 115.5(3) . . ?
O1 C12 C13 124.0(3) . . ?
C11 C12 C13 120.6(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.9(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 O1 117.8(3) . . ?
C20 C15 O1 120.1(3) . . ?
C20 C15 C16 122.1(3) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 O2 119.2(3) . . ?
C17 C18 C19 121.5(3) . . ?
C19 C18 O2 119.2(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 119.1(3) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O2 C21 C22 115.8(3) . . ?
O2 C21 C26 123.3(3) . . ?
C26 C21 C22 120.9(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 N5 118.8(3) . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 N5 121.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 H26 120.5 . . ?
N5 C27 H27 120.2 . . ?
N5 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
N6 C28 C27 115.8(3) . . ?
N6 C28 C29 123.0(3) . . ?
C29 C28 C27 121.3(3) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
N6 C32 C31 122.6(3) . . ?
N6 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 H35A 109.8 . . ?
O5 C35 H35B 110.2 . . ?
O5 C35 H35C 108.4 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.4 . . ?
O4 C34A H34D 109.5 . . ?
O4 C34A H34E 109.5 . . ?
O4 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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 2.049(3) . ?
Co1 N2 2.079(3) . ?
Co1 N3 2.137(3) . ?
Co1 N4 2.202(3) . ?
Co1 N5 2.194(2) 5_666 ?
Co1 N6 2.159(3) 5_666 ?
S1 C1 1.637(3) . ?
S2 C2 1.638(4) . ?
O1 C12 1.383(4) . ?
O1 C15 1.399(4) . ?
O2 C18 1.400(4) . ?
O2 C21 1.381(4) . ?
O3 H3A 0.8397 . ?
O3 C33 1.367(6) . ?
O4 H4A 0.8400 . ?
O4 H4B 0.8400 . ?
O4 C34 1.388(9) . ?
O4 C34A 1.478(14) . ?
O5 H5A 0.8396 . ?
O5 C35 1.4001(10) . ?
N1 C1 1.145(4) . ?
N2 C2 1.147(5) . ?
N3 C3 1.342(4) . ?
N3 C7 1.342(4) . ?
N4 C8 1.275(4) . ?
N4 C9 1.426(4) . ?
N5 C24 1.422(4) . ?
N5 C27 1.280(4) . ?
N6 C28 1.354(4) . ?
N6 C32 1.336(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(5) . ?
C7 C8 1.472(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(4) . ?
C9 C14 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 C13 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 C20 1.373(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(5) . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C26 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 C25 1.397(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.465(4) . ?
C28 C29 1.384(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9801 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9802 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
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 N3 C3 C4 -177.6(3) . . . . ?
Co1 N3 C7 C6 178.1(3) . . . . ?
Co1 N3 C7 C8 -2.5(3) . . . . ?
Co1 N4 C8 C7 13.5(4) . . . . ?
Co1 N4 C9 C10 -52.5(3) . . . . ?
Co1 N4 C9 C14 123.0(3) . . . . ?
Co1 N5 C24 C23 47.7(4) 5_666 . . . ?
Co1 N5 C24 C25 -129.5(3) 5_666 . . . ?
Co1 N5 C27 C28 -7.9(4) 5_666 . . . ?
Co1 N6 C28 C27 8.3(3) 5_666 . . . ?
Co1 N6 C28 C29 -169.7(3) 5_666 . . . ?
Co1 N6 C32 C31 169.2(3) 5_666 . . . ?
O1 C12 C13 C14 177.3(3) . . . . ?
O1 C15 C16 C17 -179.3(3) . . . . ?
O1 C15 C20 C19 179.5(3) . . . . ?
O2 C18 C19 C20 -178.6(3) . . . . ?
O2 C21 C22 C23 178.9(3) . . . . ?
O2 C21 C26 C25 -179.0(3) . . . . ?
N3 C3 C4 C5 -0.9(6) . . . . ?
N3 C7 C8 N4 -7.8(4) . . . . ?
N4 C9 C10 C11 173.8(3) . . . . ?
N4 C9 C14 C13 -174.1(3) . . . . ?
N5 C24 C25 C26 177.2(3) . . . . ?
N5 C27 C28 N6 -0.1(5) . . . . ?
N5 C27 C28 C29 177.9(3) . . . . ?
N6 C28 C29 C30 -0.9(5) . . . . ?
C3 N3 C7 C6 0.8(5) . . . . ?
C3 N3 C7 C8 -179.8(3) . . . . ?
C3 C4 C5 C6 2.4(6) . . . . ?
C4 C5 C6 C7 -2.2(6) . . . . ?
C5 C6 C7 N3 0.7(6) . . . . ?
C5 C6 C7 C8 -178.7(3) . . . . ?
C6 C7 C8 N4 171.6(3) . . . . ?
C7 N3 C3 C4 -0.7(5) . . . . ?
C8 N4 C9 C10 146.5(3) . . . . ?
C8 N4 C9 C14 -38.0(4) . . . . ?
C9 N4 C8 C7 176.5(3) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C9 C14 C13 1.3(5) . . . . ?
C10 C11 C12 O1 -177.8(3) . . . . ?
C10 C11 C12 C13 1.6(5) . . . . ?
C11 C12 C13 C14 -2.1(5) . . . . ?
C12 O1 C15 C16 -107.1(3) . . . . ?
C12 O1 C15 C20 73.8(4) . . . . ?
C12 C13 C14 C9 0.7(5) . . . . ?
C14 C9 C10 C11 -1.9(5) . . . . ?
C15 O1 C12 C11 -172.8(3) . . . . ?
C15 O1 C12 C13 7.8(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C15 C20 C19 0.4(5) . . . . ?
C16 C17 C18 O2 178.7(3) . . . . ?
C16 C17 C18 C19 1.6(5) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 O2 C21 C22 174.0(3) . . . . ?
C18 O2 C21 C26 -7.0(5) . . . . ?
C18 C19 C20 C15 0.5(5) . . . . ?
C20 C15 C16 C17 -0.2(5) . . . . ?
C21 O2 C18 C17 102.8(3) . . . . ?
C21 O2 C18 C19 -80.0(4) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C21 C26 C25 0.0(5) . . . . ?
C22 C23 C24 N5 -177.4(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 N5 C27 C28 -175.1(3) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
C26 C21 C22 C23 -0.1(5) . . . . ?
C27 N5 C24 C23 -146.8(3) . . . . ?
C27 N5 C24 C25 35.9(4) . . . . ?
C27 C28 C29 C30 -178.8(3) . . . . ?
C28 N6 C32 C31 0.0(5) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
C30 C31 C32 N6 -0.9(5) . . . . ?
C32 N6 C28 C27 179.0(3) . . . . ?
C32 N6 C28 C29 1.0(5) . . . . ?
