#------------------------------------------------------------------------------
#$Date: 2020-09-25 05:29:28 +0300 (Fri, 25 Sep 2020) $
#$Revision: 256753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241303.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_7241303
loop_
_publ_author_name
'Gao, Lingling'
'Bian, Yongjun'
'Tian, Yuan'
'chen, yongqiang'
'Hu, Tuoping'
_publ_section_title
;
 Structural Diversity, Gas Adsorption and Magnetic Property of Three
 Coordination Polymers based on Rigid Multicarboxylate Ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01201G
_journal_year                    2020
_chemical_formula_moiety         '0.5(C126 H82 Co4 N16 O24), C2 H3 N, 2(H2 O)'
_chemical_formula_sum            'C65 H48 Co2 N9 O14'
_chemical_formula_weight         1296.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_audit_update_record
;
2019-02-24 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3720(3)
_cell_length_b                   16.8173(4)
_cell_length_c                   16.8664(4)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.355
_cell_measurement_theta_min      2.487
_cell_volume                     2909.81(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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  0.0586
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47972
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         2.326
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0615 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.9469. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0731
_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)+18.2271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5248
_reflns_number_total             5918
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01201g2.cif
_cod_data_source_block           mo_0814_2_0m
_cod_database_code               7241303
_shelx_shelxl_version_number     2016/6
_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   0.968
_shelx_estimated_absorpt_t_min   0.909
_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,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 N5, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N5(0.5) C34(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5)
5.a Riding coordinates:
 O6(H6A,H6B)
5.b Free rotating group:
 O7(H7A,H7B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33)
5.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 1.000000 0.82656(5) 0.250000 0.0126(2) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.65544(5) 0.750000 0.0111(2) Uani 1 2 d S T P . .
O1 O 0.9285(3) 0.8231(2) 0.35892(19) 0.0177(7) Uani 1 1 d . . . . .
O2 O 1.0887(3) 0.7609(3) 0.4376(2) 0.0299(9) Uani 1 1 d . . . . .
O3 O 0.6740(3) 0.6864(2) 0.71963(19) 0.0174(7) Uani 1 1 d . . . . .
O4 O 0.5159(3) 0.7478(2) 0.6424(2) 0.0176(7) Uani 1 1 d . . . . .
O5 O 0.8980(4) 0.4313(2) 0.7177(2) 0.0312(9) Uani 1 1 d . . . . .
O6 O 1.1336(3) 0.7305(2) 0.2930(2) 0.0220(8) Uani 1 1 d . . . . .
H6A H 1.133883 0.735422 0.344079 0.033 Uiso 1 1 d R . . . .
H6B H 1.101103 0.684072 0.275029 0.033 Uiso 1 1 d R . . . .
N1 N 0.5856(4) 0.5770(2) 0.8349(2) 0.0170(8) Uani 1 1 d . . . . .
N2 N 0.7469(4) 0.5202(3) 0.9174(3) 0.0220(9) Uani 1 1 d . . . . .
N3 N 0.8551(4) 0.9118(2) 0.2108(2) 0.0134(8) Uani 1 1 d . . . . .
N4 N 0.6885(4) 0.9715(2) 0.1348(2) 0.0187(9) Uani 1 1 d . . . . .
N5 N 1.380(2) 0.7733(14) 0.2684(16) 0.117(7) Uani 0.5 1 d . U . A -1
C1 C 0.9768(5) 0.7910(3) 0.4236(3) 0.0179(10) Uani 1 1 d . . . . .
C2 C 0.8909(4) 0.7842(3) 0.4887(3) 0.0135(9) Uani 1 1 d . . . . .
C3 C 0.9389(4) 0.7441(3) 0.5587(3) 0.0129(9) Uani 1 1 d . . . . .
H3 H 1.027862 0.728397 0.567539 0.015 Uiso 1 1 calc R . . . .
C4 C 0.8598(4) 0.7261(2) 0.6164(2) 0.0098(8) Uani 1 1 d . . . . .
C5 C 0.7292(4) 0.7512(3) 0.6037(3) 0.0117(9) Uani 1 1 d . . . . .
C6 C 0.6341(4) 0.7283(3) 0.6582(3) 0.0126(9) Uani 1 1 d . . . . .
C7 C 0.7094(5) 0.5813(3) 0.8661(3) 0.0200(10) Uani 1 1 d . . . . .
H7 H 0.766297 0.622442 0.854116 0.024 Uiso 1 1 calc R . . . .
C8 C 0.6384(5) 0.4726(3) 0.9197(3) 0.0223(11) Uani 1 1 d . . . . .
C9 C 0.5370(5) 0.5088(3) 0.8672(3) 0.0197(10) Uani 1 1 d . . . . .
C10 C 0.4126(5) 0.4766(3) 0.8562(3) 0.0232(11) Uani 1 1 d . . . . .
H10 H 0.343698 0.500101 0.820457 0.028 Uiso 1 1 calc R . . . .
C11 C 0.3929(6) 0.4084(4) 0.8997(4) 0.0348(14) Uani 1 1 d . . . . .
H11 H 0.308696 0.385009 0.893642 0.042 Uiso 1 1 calc R . . . .
C12 C 0.4945(6) 0.3736(4) 0.9521(4) 0.0395(16) Uani 1 1 d . . . . .
H12 H 0.477343 0.327198 0.980893 0.047 Uiso 1 1 calc R . . . .
C13 C 0.6188(6) 0.4048(4) 0.9632(4) 0.0332(14) Uani 1 1 d . . . . .
H13 H 0.687477 0.381032 0.998851 0.040 Uiso 1 1 calc R . . . .
C14 C 0.8757(5) 0.5098(3) 0.9603(3) 0.0208(10) Uani 1 1 d . . . . .
C15 C 0.9410(5) 0.4385(3) 0.9523(3) 0.0218(11) Uani 1 1 d . . . . .
H15 H 0.900289 0.396948 0.919552 0.026 Uiso 1 1 calc R . . . .
C16 C 1.0672(5) 0.4291(3) 0.9932(3) 0.0214(10) Uani 1 1 d . . . . .
H16 H 1.113335 0.380902 0.988773 0.026 Uiso 1 1 calc R . . . .
C17 C 0.6849(4) 0.7965(3) 0.5352(3) 0.0153(9) Uani 1 1 d . . . . .
H17 H 0.598752 0.817276 0.528477 0.018 Uiso 1 1 calc R . . . .
C18 C 0.7628(5) 0.8117(3) 0.4775(3) 0.0165(9) Uani 1 1 d . . . . .
H18 H 0.729527 0.840571 0.430574 0.020 Uiso 1 1 calc R . . . .
C19 C 0.9260(4) 0.6799(3) 0.6873(2) 0.0096(8) Uani 1 1 d . . . . .
C20 C 0.9256(4) 0.5972(3) 0.6879(3) 0.0120(9) Uani 1 1 d . . . . .
H20 H 0.874460 0.568732 0.645936 0.014 Uiso 1 1 calc R . . . .
C21 C 1.000000 0.5565(4) 0.750000 0.0120(12) Uani 1 2 d S T P . .
C22 C 1.000000 0.4672(4) 0.750000 0.0103(12) Uani 1 2 d S TU P . .
C23 C 1.000000 0.7207(4) 0.750000 0.0135(13) Uani 1 2 d S T P . .
H23 H 1.000003 0.777141 0.750000 0.016 Uiso 1 2 calc RS T P . .
C24 C 0.7735(5) 0.9097(3) 0.1427(3) 0.0195(10) Uani 1 1 d . . . . .
H24 H 0.774214 0.869238 0.103554 0.023 Uiso 1 1 calc R . . . .
C25 C 0.7159(5) 1.0180(3) 0.2036(3) 0.0168(10) Uani 1 1 d . . . . .
C26 C 0.8213(4) 0.9796(3) 0.2504(3) 0.0160(9) Uani 1 1 d . . . . .
C27 C 0.8774(4) 1.0128(3) 0.3240(3) 0.0169(10) Uani 1 1 d . . . . .
H27 H 0.947301 0.987261 0.357199 0.020 Uiso 1 1 calc R . . . .
C28 C 0.8265(5) 1.0842(3) 0.3461(3) 0.0234(11) Uani 1 1 d . . . . .
H28 H 0.864317 1.108842 0.394731 0.028 Uiso 1 1 calc R . . . .
C29 C 0.7204(5) 1.1214(3) 0.2986(3) 0.0232(11) Uani 1 1 d . . . . .
H29 H 0.687155 1.169780 0.316565 0.028 Uiso 1 1 calc R . . . .
C30 C 0.6632(5) 1.0890(3) 0.2262(3) 0.0211(10) Uani 1 1 d . . . . .
H30 H 0.591913 1.114035 0.193847 0.025 Uiso 1 1 calc R . . . .
C31 C 0.5912(5) 0.9867(3) 0.0661(3) 0.0184(10) Uani 1 1 d . . . . .
C32 C 0.6287(5) 0.9837(3) -0.0093(3) 0.0226(11) Uani 1 1 d . . . . .
H32 H 0.716493 0.972406 -0.015143 0.027 Uiso 1 1 calc R . . . .
C33 C 0.5359(5) 0.9976(3) -0.0764(3) 0.0231(11) Uani 1 1 d . . . . .
H33 H 0.559851 0.996241 -0.128662 0.028 Uiso 1 1 calc R . . . .
C34 C 1.487(3) 0.7529(15) 0.2748(15) 0.101(7) Uani 0.5 1 d . U . A -1
C35 C 1.619(2) 0.7200(17) 0.2797(15) 0.098(7) Uani 0.5 1 d . U . A -1
H35A H 1.651942 0.728781 0.228711 0.147 Uiso 0.5 1 calc GR . . A -1
H35B H 1.617545 0.662850 0.290733 0.147 Uiso 0.5 1 calc GR . . A -1
H35C H 1.677204 0.746570 0.322938 0.147 Uiso 0.5 1 calc GR . . A -1
O7 O 1.3368(6) 0.7955(4) 0.5093(4) 0.0755(18) Uani 1 1 d . . . . .
H7A H 1.269002 0.768509 0.518396 0.113 Uiso 1 1 d G . . . .
H7B H 1.397929 0.781999 0.548004 0.113 Uiso 1 1 d G . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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 O1 176.82(19) 2_755 . ?
O1 Co1 O6 88.92(13) . 2_755 ?
O1 Co1 O6 88.92(13) 2_755 . ?
O1 Co1 O6 88.72(13) 2_755 2_755 ?
O1 Co1 O6 88.72(13) . . ?
O1 Co1 N3 94.14(14) 2_755 . ?
O1 Co1 N3 94.14(14) . 2_755 ?
O1 Co1 N3 88.02(14) . . ?
O1 Co1 N3 88.02(14) 2_755 2_755 ?
O6 Co1 O6 84.42(19) . 2_755 ?
N3 Co1 O6 174.12(15) 2_755 2_755 ?
N3 Co1 O6 90.63(14) . 2_755 ?
N3 Co1 O6 90.63(14) 2_755 . ?
N3 Co1 O6 174.12(15) . . ?
N3 Co1 N3 94.5(2) . 2_755 ?
O3 Co2 O3 150.0(2) 2_656 . ?
O3 Co2 N1 107.49(15) 2_656 . ?
O3 Co2 N1 91.84(14) . . ?
O3 Co2 N1 107.49(15) . 2_656 ?
O3 Co2 N1 91.84(15) 2_656 2_656 ?
N1 Co2 N1 99.9(2) . 2_656 ?
C1 O1 Co1 129.1(3) . . ?
C6 O3 Co2 98.9(3) . . ?
Co1 O6 H6A 99.7 . . ?
Co1 O6 H6B 110.4 . . ?
H6A O6 H6B 111.8 . . ?
C7 N1 Co2 122.7(3) . . ?
C7 N1 C9 106.1(4) . . ?
C9 N1 Co2 131.1(3) . . ?
C7 N2 C8 107.2(4) . . ?
C7 N2 C14 124.8(4) . . ?
C8 N2 C14 128.0(4) . . ?
C24 N3 Co1 126.1(3) . . ?
C24 N3 C26 105.3(4) . . ?
C26 N3 Co1 128.6(3) . . ?
C24 N4 C25 107.3(4) . . ?
C24 N4 C31 125.6(4) . . ?
C25 N4 C31 127.0(4) . . ?
O1 C1 O2 125.3(4) . . ?
O1 C1 C2 117.4(4) . . ?
O2 C1 C2 117.3(4) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 C18 119.5(4) . . ?
C18 C2 C1 121.8(4) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C19 114.9(4) . . ?
C5 C4 C19 126.4(4) . . ?
C4 C5 C6 122.5(4) . . ?
C17 C5 C4 118.7(4) . . ?
C17 C5 C6 118.7(4) . . ?
O3 C6 C5 118.7(4) . . ?
O4 C6 O3 120.4(4) . . ?
O4 C6 C5 120.9(4) . . ?
N1 C7 N2 112.5(4) . . ?
N1 C7 H7 123.8 . . ?
N2 C7 H7 123.8 . . ?
N2 C8 C9 105.5(4) . . ?
N2 C8 C13 132.3(5) . . ?
C13 C8 C9 122.2(5) . . ?
N1 C9 C8 108.7(4) . . ?
C10 C9 N1 130.7(4) . . ?
C10 C9 C8 120.6(5) . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.2(5) . . ?
C11 C10 H10 121.4 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 H13 121.7 . . ?
C12 C13 C8 116.6(5) . . ?
C12 C13 H13 121.7 . . ?
C15 C14 N2 119.1(5) . . ?
C16 C14 N2 119.2(5) 3_767 . ?
C16 C14 C15 121.6(5) 3_767 . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.9(5) . . ?
C16 C15 H15 120.6 . . ?
C14 C16 C15 119.5(5) 3_767 . ?
C14 C16 H16 120.3 3_767 . ?
C15 C16 H16 120.3 . . ?
C5 C17 H17 119.1 . . ?
C18 C17 C5 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C2 C18 H18 120.3 . . ?
C17 C18 C2 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C4 121.4(4) . . ?
C20 C19 C23 119.2(4) . . ?
C23 C19 C4 119.1(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C20 120.8(6) 2_756 . ?
C20 C21 C22 119.6(3) 2_756 . ?
C20 C21 C22 119.6(3) . . ?
O5 C22 O5 123.2(6) . 2_756 ?
O5 C22 C21 118.4(3) . . ?
O5 C22 C21 118.4(3) 2_756 . ?
C19 C23 C19 121.1(6) . 2_756 ?
C19 C23 H23 119.5 . . ?
C19 C23 H23 119.5 2_756 . ?
N3 C24 N4 112.9(4) . . ?
N3 C24 H24 123.5 . . ?
N4 C24 H24 123.5 . . ?
N4 C25 C26 104.8(4) . . ?
C30 C25 N4 132.1(4) . . ?
C30 C25 C26 123.1(4) . . ?
N3 C26 C25 109.7(4) . . ?
N3 C26 C27 130.4(4) . . ?
C27 C26 C25 119.9(4) . . ?
C26 C27 H27 121.4 . . ?
C28 C27 C26 117.2(4) . . ?
C28 C27 H27 121.4 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 121.9(5) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 H30 121.8 . . ?
C29 C30 C25 116.4(4) . . ?
C29 C30 H30 121.8 . . ?
C32 C31 N4 118.2(4) . . ?
C33 C31 N4 120.1(4) 3_675 . ?
C33 C31 C32 121.7(4) 3_675 . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C33 C32 119.2(5) 3_675 . ?
C31 C33 H33 120.4 3_675 . ?
C32 C33 H33 120.4 . . ?
N5 C34 C35 175(3) . . ?
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 . . ?
H7A O7 H7B 104.5 . . ?
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 O1 2.081(3) 2_755 ?
Co1 O1 2.081(3) . ?
Co1 O6 2.182(3) . ?
Co1 O6 2.182(3) 2_755 ?
Co1 N3 2.111(4) 2_755 ?
Co1 N3 2.111(4) . ?
Co2 O3 2.016(3) . ?
Co2 O3 2.016(3) 2_656 ?
Co2 N1 2.051(4) . ?
Co2 N1 2.052(4) 2_656 ?
O1 C1 1.253(6) . ?
O2 C1 1.256(6) . ?
O3 C6 1.270(5) . ?
O4 C6 1.260(5) . ?
O5 C22 1.269(5) . ?
O6 H6A 0.8654 . ?
O6 H6B 0.8853 . ?
N1 C7 1.315(6) . ?
N1 C9 1.394(6) . ?
N2 C7 1.362(6) . ?
N2 C8 1.387(6) . ?
N2 C14 1.433(6) . ?
N3 C24 1.322(6) . ?
N3 C26 1.392(6) . ?
N4 C24 1.356(6) . ?
N4 C25 1.394(6) . ?
N4 C31 1.442(6) . ?
N5 C34 1.15(3) . ?
C1 C2 1.518(6) . ?
C2 C3 1.387(6) . ?
C2 C18 1.392(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(6) . ?
C4 C5 1.405(6) . ?
C4 C19 1.504(6) . ?
C5 C6 1.494(6) . ?
C5 C17 1.403(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(7) . ?
C8 C13 1.388(7) . ?
C9 C10 1.386(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(7) . ?
C14 C16 1.373(7) 3_767 ?
C15 H15 0.9500 . ?
C15 C16 1.396(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.378(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(6) . ?
C19 C23 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C21 C22 1.503(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.408(6) . ?
C25 C30 1.389(7) . ?
C26 C27 1.407(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.409(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(7) . ?
C31 C33 1.380(7) 3_675 ?
C32 H32 0.9500 . ?
C32 C33 1.393(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.47(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O7 H7A 0.8698 . ?
O7 H7B 0.8703 . ?
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 O1 C1 O2 8.3(8) . . . . ?
Co1 O1 C1 C2 -168.4(3) . . . . ?
Co1 N3 C24 N4 178.2(3) . . . . ?
Co1 N3 C26 C25 -177.8(3) . . . . ?
Co1 N3 C26 C27 4.2(7) . . . . ?
Co2 O3 C6 O4 10.5(5) . . . . ?
Co2 O3 C6 C5 -167.2(3) . . . . ?
Co2 N1 C7 N2 -176.1(3) . . . . ?
Co2 N1 C9 C8 175.8(4) . . . . ?
Co2 N1 C9 C10 -5.7(8) . . . . ?
O1 C1 C2 C3 175.6(4) . . . . ?
O1 C1 C2 C18 0.6(7) . . . . ?
O2 C1 C2 C3 -1.4(7) . . . . ?
O2 C1 C2 C18 -176.4(5) . . . . ?
N1 C9 C10 C11 -177.6(5) . . . . ?
N2 C8 C9 N1 -0.3(6) . . . . ?
N2 C8 C9 C10 -179.0(5) . . . . ?
N2 C8 C13 C12 178.0(6) . . . . ?
N2 C14 C15 C16 179.0(4) . . . . ?
N3 C26 C27 C28 176.3(5) . . . . ?
N4 C25 C26 N3 -0.5(5) . . . . ?
N4 C25 C26 C27 177.8(4) . . . . ?
N4 C25 C30 C29 -176.4(5) . . . . ?
N4 C31 C32 C33 179.5(5) . . . . ?
C1 C2 C3 C4 -171.2(4) . . . . ?
C1 C2 C18 C17 173.2(4) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C2 C3 C4 C19 178.0(4) . . . . ?
C3 C2 C18 C17 -1.8(7) . . . . ?
C3 C4 C5 C6 174.2(4) . . . . ?
C3 C4 C5 C17 -2.9(6) . . . . ?
C3 C4 C19 C20 -90.4(5) . . . . ?
C3 C4 C19 C23 83.1(5) . . . . ?
C4 C5 C6 O3 2.1(6) . . . . ?
C4 C5 C6 O4 -175.6(4) . . . . ?
C4 C5 C17 C18 5.0(7) . . . . ?
C4 C19 C20 C21 172.5(3) . . . . ?
C4 C19 C23 C19 -173.2(4) . . . 2_756 ?
C5 C4 C19 C20 89.1(6) . . . . ?
C5 C4 C19 C23 -97.4(5) . . . . ?
C5 C17 C18 C2 -2.7(7) . . . . ?
C6 C5 C17 C18 -172.1(4) . . . . ?
C7 N1 C9 C8 0.3(6) . . . . ?
C7 N1 C9 C10 178.8(6) . . . . ?
C7 N2 C8 C9 0.3(6) . . . . ?
C7 N2 C8 C13 -177.5(6) . . . . ?
C7 N2 C14 C15 -124.5(6) . . . . ?
C7 N2 C14 C16 54.1(7) . . . 3_767 ?
C8 N2 C7 N1 -0.1(6) . . . . ?
C8 N2 C14 C15 55.9(7) . . . . ?
C8 N2 C14 C16 -125.4(6) . . . 3_767 ?
C8 C9 C10 C11 0.7(8) . . . . ?
C9 N1 C7 N2 -0.1(6) . . . . ?
C9 C8 C13 C12 0.5(9) . . . . ?
C9 C10 C11 C12 -0.2(9) . . . . ?
C10 C11 C12 C13 -0.2(11) . . . . ?
C11 C12 C13 C8 0.0(10) . . . . ?
C13 C8 C9 N1 177.8(5) . . . . ?
C13 C8 C9 C10 -0.9(8) . . . . ?
C14 N2 C7 N1 -179.7(5) . . . . ?
C14 N2 C8 C9 179.9(5) . . . . ?
C14 N2 C8 C13 2.1(10) . . . . ?
C14 C15 C16 C14 -0.3(8) . . . 3_767 ?
C16 C14 C15 C16 0.3(8) 3_767 . . . ?
C17 C5 C6 O3 179.1(4) . . . . ?
C17 C5 C6 O4 1.4(6) . . . . ?
C18 C2 C3 C4 3.9(7) . . . . ?
C19 C4 C5 C6 -5.3(7) . . . . ?
C19 C4 C5 C17 177.6(4) . . . . ?
C19 C20 C21 C20 0.5(3) . . . 2_756 ?
C19 C20 C21 C22 -179.5(3) . . . . ?
C20 C19 C23 C19 0.5(3) . . . 2_756 ?
C20 C21 C22 O5 -30.3(3) . . . . ?
C20 C21 C22 O5 -30.3(3) 2_756 . . 2_756 ?
C20 C21 C22 O5 149.7(3) . . . 2_756 ?
C20 C21 C22 O5 149.7(3) 2_756 . . . ?
C23 C19 C20 C21 -1.0(6) . . . . ?
C24 N3 C26 C25 0.2(5) . . . . ?
C24 N3 C26 C27 -177.8(5) . . . . ?
C24 N4 C25 C26 0.5(5) . . . . ?
C24 N4 C25 C30 177.4(5) . . . . ?
C24 N4 C31 C32 -48.1(7) . . . . ?
C24 N4 C31 C33 131.0(5) . . . 3_675 ?
C25 N4 C24 N3 -0.4(6) . . . . ?
C25 N4 C31 C32 129.8(5) . . . . ?
C25 N4 C31 C33 -51.2(7) . . . 3_675 ?
C25 C26 C27 C28 -1.5(7) . . . . ?
C26 N3 C24 N4 0.1(6) . . . . ?
C26 C25 C30 C29 0.0(7) . . . . ?
C26 C27 C28 C29 2.0(8) . . . . ?
C27 C28 C29 C30 -1.4(8) . . . . ?
C28 C29 C30 C25 0.4(8) . . . . ?
C30 C25 C26 N3 -177.7(4) . . . . ?
C30 C25 C26 C27 0.6(7) . . . . ?
C31 N4 C24 N3 177.8(4) . . . . ?
C31 N4 C25 C26 -177.7(4) . . . . ?
C31 N4 C25 C30 -0.8(9) . . . . ?
C31 C32 C33 C31 -0.5(9) . . . 3_675 ?
C33 C31 C32 C33 0.5(9) 3_675 . . . ?
