#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:54:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718427.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_7718427
loop_
_publ_author_name
'Akintola, Oluseun'
'Görls, Helmar'
'Plass, Winfried'
_publ_section_title
;
 Solvent-directed assembly in MOFs with linear trinuclear cobalt(II)
 nodes: formation of inverted Figaro chains.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6946
_journal_page_last               6956
_journal_paper_doi               10.1039/d5dt00149h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C45.60 H34 Co3 N3.20 O14, 1.6(C3 H7 N O), 0.4(H2 O)'
_chemical_formula_sum            'C50.4 H46 Co3 N4.8 O16'
_chemical_formula_weight         1151.71
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.729(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2842(5)
_cell_length_b                   8.8715(2)
_cell_length_c                   26.6608(6)
_cell_measurement_reflns_used    16197
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.460
_cell_measurement_theta_min      1.737
_cell_volume                     5547.2(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16197
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         1.737
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.068
_refine_diff_density_max         2.336
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0861
_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)+(0.1061P)²+64.9632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5000
_reflns_number_total             6325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00149h3.cif
_cod_data_source_block           FO6390_JUMP-4(dmf)
_cod_depositor_comments
'Adding full bibliography for 7718427--7718430.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C50.40 H46 Co3 N4.80 O16'
_cod_database_code               7718427
_shelx_shelxl_version_number     2019/1
_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_min   0.902
_shelx_estimated_absorpt_t_max   0.938
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 0.54278(3) 0.87035(8) 0.50825(3) 0.0208(2) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.500000 0.500000 0.0163(2) Uani 1 2 d S . P . .
O1 O 0.56417(16) 0.8120(4) 0.59051(15) 0.0234(8) Uani 1 1 d . . . . .
O2 O 0.54796(16) 0.5619(4) 0.58545(15) 0.0242(8) Uani 1 1 d . . . . .
O3 O 0.54182(15) 0.3446(4) 0.97274(15) 0.0207(8) Uani 1 1 d . . . . .
O4 O 0.62038(19) 0.2121(5) 1.0167(2) 0.0415(12) Uani 1 1 d . . . . .
O5 O 0.93808(15) 0.8402(4) 0.98577(16) 0.0222(8) Uani 1 1 d . . . . .
O6 O 0.95618(15) 0.6006(4) 0.97346(17) 0.0243(8) Uani 1 1 d . . . . .
N1 N 0.68252(19) 0.6222(6) 0.86055(19) 0.0278(11) Uani 1 1 d . . . . .
C1 C 0.5660(2) 0.6844(6) 0.6123(2) 0.0212(11) Uani 1 1 d . . . . .
C2 C 0.5929(2) 0.6755(6) 0.6775(2) 0.0217(11) Uani 1 1 d . . . . .
C3 C 0.5831(2) 0.5494(8) 0.7028(2) 0.0325(14) Uani 1 1 d . . . . .
H3A H 0.557336 0.473577 0.678490 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6105(3) 0.5340(8) 0.7628(2) 0.0344(15) Uani 1 1 d . . . . .
H4A H 0.602556 0.449352 0.779275 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6498(2) 0.6421(7) 0.7991(2) 0.0248(12) Uani 1 1 d . . . . .
C6 C 0.6588(3) 0.7674(7) 0.7737(3) 0.0333(14) Uani 1 1 d . . . . .
H6A H 0.684809 0.842988 0.798027 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6308(3) 0.7846(7) 0.7140(2) 0.0318(13) Uani 1 1 d . . . . .
H7A H 0.637618 0.871660 0.697643 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6599(2) 0.5489(7) 0.8916(2) 0.0229(11) Uani 1 1 d . . . . .
C9 C 0.6034(2) 0.5721(7) 0.8765(2) 0.0274(12) Uani 1 1 d . . . . .
H9A H 0.579516 0.635796 0.844581 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5819(2) 0.5025(7) 0.9080(2) 0.0261(12) Uani 1 1 d . . . . .
H10A H 0.543920 0.521964 0.898546 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6162(2) 0.4039(6) 0.9534(2) 0.0216(11) Uani 1 1 d . . . . .
C12 C 0.6727(2) 0.3802(6) 0.9680(2) 0.0254(11) Uani 1 1 d . . . . .
H12A H 0.696067 0.312851 0.998836 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6951(2) 0.4530(7) 0.9383(2) 0.0256(11) Uani 1 1 d . . . . .
H13A H 0.733815 0.438446 0.949407 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5926(2) 0.3187(6) 0.9836(2) 0.0234(11) Uani 1 1 d . . . . .
C15 C 0.7429(2) 0.6401(7) 0.8885(2) 0.0228(11) Uani 1 1 d . . . . .
C16 C 0.7707(2) 0.7351(7) 0.9365(2) 0.0267(12) Uani 1 1 d . . . . .
H16A H 0.749843 0.786829 0.950833 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8293(2) 0.7537(7) 0.9634(2) 0.0247(11) Uani 1 1 d . . . . .
H17A H 0.848406 0.820788 0.995484 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8606(2) 0.6743(6) 0.9436(2) 0.0205(10) Uani 1 1 d . . . . .
C19 C 0.8330(2) 0.5762(6) 0.8965(2) 0.0230(11) Uani 1 1 d . . . . .
H19A H 0.854162 0.520896 0.883461 0.028 Uiso 1 1 calc R U . . .
C20 C 0.7742(2) 0.5593(7) 0.8688(2) 0.0228(11) Uani 1 1 d . . . . .
H20A H 0.755046 0.492977 0.836427 0.027 Uiso 1 1 calc R U . . .
C21 C 0.9228(2) 0.7079(6) 0.9699(2) 0.0197(10) Uani 1 1 d . . . . .
O7 O 0.5366(5) 0.958(2) 0.4321(6) 0.054(3) Uani 0.6 1 d D . P A 1
N2 N 0.4833(6) 0.9576(14) 0.3308(4) 0.076(4) Uani 0.6 1 d D . P A 1
C22 C 0.4968(6) 0.9148(15) 0.3852(4) 0.060(3) Uani 0.6 1 d D . P A 1
H22 H 0.472410 0.841868 0.387156 0.072 Uiso 0.6 1 calc R U P A 1
C23 C 0.4373(7) 0.891(2) 0.2759(6) 0.082(5) Uani 0.6 1 d D . P A 1
H23A H 0.414525 0.972189 0.248942 0.124 Uiso 0.6 1 calc R U P A 1
H23B H 0.412781 0.828349 0.284221 0.124 Uiso 0.6 1 calc R U P A 1
H23C H 0.454045 0.829335 0.257993 0.124 Uiso 0.6 1 calc R U P A 1
C24 C 0.5223(8) 1.072(2) 0.3298(8) 0.103(7) Uani 0.6 1 d D . P A 1
H24A H 0.505816 1.112306 0.290262 0.154 Uiso 0.6 1 calc R U P A 1
H24B H 0.559162 1.024813 0.341679 0.154 Uiso 0.6 1 calc R U P A 1
H24C H 0.527689 1.153523 0.356879 0.154 Uiso 0.6 1 calc R U P A 1
O1W O 0.5157(10) 0.953(4) 0.4220(10) 0.054(3) Uani 0.4 1 d . . P A 2
H1WA H 0.534252 1.004904 0.410522 0.080 Uiso 0.4 1 d R U P A 2
H1WB H 0.482372 0.921713 0.397522 0.080 Uiso 0.4 1 d R U P A 2
O8 O 0.6872(4) 1.2480(10) 0.7535(4) 0.0788(19) Uani 0.8 1 d D . P B 1
N3 N 0.7555(4) 1.1007(12) 0.8233(3) 0.0788(19) Uani 0.8 1 d D . P B 1
C25 C 0.7247(4) 1.1540(11) 0.7685(4) 0.062(3) Uani 0.8 1 d D . P B 1
H25 H 0.732539 1.116255 0.740017 0.093 Uiso 0.8 1 calc R U P B 1
C26 C 0.8004(5) 0.9911(13) 0.8353(7) 0.086(4) Uani 0.8 1 d D . P B 1
H26A H 0.797793 0.961589 0.798521 0.128 Uiso 0.8 1 calc R U P B 1
H26B H 0.795742 0.901859 0.854060 0.128 Uiso 0.8 1 calc R U P B 1
H26C H 0.837832 1.036594 0.861166 0.128 Uiso 0.8 1 calc R U P B 1
C27 C 0.7428(7) 1.1487(14) 0.8684(5) 0.079(3) Uani 0.8 1 d D . P B 1
H27A H 0.703577 1.186075 0.849686 0.118 Uiso 0.8 1 calc R U P B 1
H27B H 0.769211 1.229071 0.892050 0.118 Uiso 0.8 1 calc R U P B 1
H27C H 0.747291 1.062706 0.893498 0.118 Uiso 0.8 1 calc R U P B 1
O2W O 0.5827(16) 1.262(4) 0.6419(14) 0.0788(19) Uani 0.2 1 d . . P A .
H2W1 H 0.579110 1.359409 0.622706 0.118 Uiso 0.2 1 d R U P . .
H2W2 H 0.621647 1.251037 0.674990 0.118 Uiso 0.2 1 d R U P . .
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'
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'
Co Co 0.3494 0.9721 '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 O6 98.54(16) . 8_465 ?
O1 Co1 O6 92.01(16) . 4_656 ?
O6 Co1 O6 81.93(16) 8_465 4_656 ?
O1 Co1 O7 167.8(4) . . ?
O6 Co1 O7 90.6(4) 8_465 . ?
O6 Co1 O7 81.3(5) 4_656 . ?
O1 Co1 O3 100.60(15) . 6_565 ?
O6 Co1 O3 99.26(15) 8_465 6_565 ?
O6 Co1 O3 166.97(15) 4_656 6_565 ?
O7 Co1 O3 85.7(5) . 6_565 ?
O1 Co1 O4 94.35(18) . 6_565 ?
O6 Co1 O4 158.85(17) 8_465 6_565 ?
O6 Co1 O4 114.42(16) 4_656 6_565 ?
O7 Co1 O4 79.4(4) . 6_565 ?
O3 Co1 O4 61.72(15) 6_565 6_565 ?
O1 Co1 O1W 174.0(8) . . ?
O6 Co1 O1W 77.8(7) 8_465 . ?
O6 Co1 O1W 82.8(8) 4_656 . ?
O3 Co1 O1W 84.8(8) 6_565 . ?
O4 Co1 O1W 90.5(7) 6_565 . ?
O1 Co1 C14 102.88(17) . 6_565 ?
O6 Co1 C14 128.95(17) 8_465 6_565 ?
O6 Co1 C14 141.77(18) 4_656 6_565 ?
O7 Co1 C14 77.1(5) . 6_565 ?
O3 Co1 C14 31.56(16) 6_565 6_565 ?
O4 Co1 C14 30.68(17) 6_565 6_565 ?
O1W Co1 C14 83.1(8) . 6_565 ?
O1 Co1 O2W 62.7(4) . . ?
O6 Co1 O2W 91.0(5) 8_465 . ?
O6 Co1 O2W 29.6(4) 4_656 . ?
O7 Co1 O2W 109.4(7) . . ?
O3 Co1 O2W 161.7(4) 6_565 . ?
O4 Co1 O2W 109.9(5) 6_565 . ?
O1W Co1 O2W 112.3(9) . . ?
C14 Co1 O2W 140.0(5) 6_565 . ?
O2 Co2 O2 180.0 5_666 . ?
O2 Co2 O5 88.98(15) 5_666 8_465 ?
O2 Co2 O5 91.02(15) . 8_465 ?
O2 Co2 O5 91.02(15) 5_666 4_646 ?
O2 Co2 O5 88.98(15) . 4_646 ?
O5 Co2 O5 180.0(2) 8_465 4_646 ?
O2 Co2 O3 93.26(15) 5_666 2_656 ?
O2 Co2 O3 86.75(15) . 2_656 ?
O5 Co2 O3 88.67(14) 8_465 2_656 ?
O5 Co2 O3 91.33(14) 4_646 2_656 ?
O2 Co2 O3 86.74(15) 5_666 6_565 ?
O2 Co2 O3 93.25(15) . 6_565 ?
O5 Co2 O3 91.33(14) 8_465 6_565 ?
O5 Co2 O3 88.67(14) 4_646 6_565 ?
O3 Co2 O3 180.00(15) 2_656 6_565 ?
C1 O1 Co1 130.5(3) . . ?
C1 O2 Co2 135.3(3) . . ?
C14 O3 Co1 88.4(3) . 6_566 ?
C14 O3 Co2 137.8(3) . 2_656 ?
Co1 O3 Co2 108.32(16) 6_566 2_656 ?
C14 O4 Co1 88.5(3) . 6_566 ?
C21 O5 Co2 143.3(4) . 4_656 ?
C21 O6 Co1 123.0(3) . 8_566 ?
C21 O6 Co1 131.5(3) . 4_646 ?
Co1 O6 Co1 98.07(16) 8_566 4_646 ?
C8 N1 C5 121.7(4) . . ?
C8 N1 C15 118.4(4) . . ?
C5 N1 C15 117.8(4) . . ?
O2 C1 O1 127.1(5) . . ?
O2 C1 C2 115.6(5) . . ?
O1 C1 C2 117.4(5) . . ?
C7 C2 C3 118.4(5) . . ?
C7 C2 C1 121.5(5) . . ?
C3 C2 C1 119.9(5) . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 N1 119.9(5) . . ?
C4 C5 N1 121.5(5) . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C2 120.5(5) . . ?
C6 C7 H7A 119.8 . . ?
C2 C7 H7A 119.8 . . ?
C9 C8 C13 119.9(5) . . ?
C9 C8 N1 120.7(5) . . ?
C13 C8 N1 119.4(5) . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 C14 120.6(5) . . ?
C12 C11 C14 119.9(5) . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C8 119.3(5) . . ?
C12 C13 H13A 120.3 . . ?
C8 C13 H13A 120.3 . . ?
O4 C14 O3 119.3(5) . . ?
O4 C14 C11 119.9(5) . . ?
O3 C14 C11 120.6(5) . . ?
O4 C14 Co1 60.8(3) . 6_566 ?
O3 C14 Co1 60.0(3) . 6_566 ?
C11 C14 Co1 163.0(4) . 6_566 ?
C16 C15 C20 120.3(5) . . ?
C16 C15 N1 119.3(5) . . ?
C20 C15 N1 120.4(5) . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 C21 120.7(5) . . ?
C17 C18 C21 119.1(5) . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C15 120.1(5) . . ?
C19 C20 H20A 119.9 . . ?
C15 C20 H20A 119.9 . . ?
O5 C21 O6 124.7(5) . . ?
O5 C21 C18 116.7(5) . . ?
O6 C21 C18 118.5(5) . . ?
C22 O7 Co1 117.6(13) . . ?
C22 N2 C24 114.0(13) . . ?
C22 N2 C23 125.3(13) . . ?
C24 N2 C23 120.6(13) . . ?
O7 C22 N2 128.3(16) . . ?
O7 C22 H22 115.8 . . ?
N2 C22 H22 115.8 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Co1 O1W H1WA 128.9 . . ?
Co1 O1W H1WB 111.1 . . ?
H1WA O1W H1WB 120.0 . . ?
C25 N3 C26 117.3(9) . . ?
C25 N3 C27 120.5(10) . . ?
C26 N3 C27 122.2(10) . . ?
O8 C25 N3 123.6(10) . . ?
O8 C25 H25 118.2 . . ?
N3 C25 H25 118.2 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Co1 O2W H2W1 109.4 . . ?
Co1 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 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 O1 2.028(4) . ?
Co1 O6 2.066(4) 8_465 ?
Co1 O6 2.097(4) 4_656 ?
Co1 O7 2.099(18) . ?
Co1 O3 2.124(4) 6_565 ?
Co1 O4 2.140(4) 6_565 ?
Co1 O1W 2.15(3) . ?
Co1 C14 2.451(6) 6_565 ?
Co1 O2W 4.69(4) . ?
Co2 O2 2.039(4) 5_666 ?
Co2 O2 2.039(4) . ?
Co2 O5 2.086(4) 8_465 ?
Co2 O5 2.086(4) 4_646 ?
Co2 O3 2.139(4) 2_656 ?
Co2 O3 2.139(4) 6_565 ?
O1 C1 1.262(7) . ?
O2 C1 1.254(7) . ?
O3 C14 1.283(6) . ?
O4 C14 1.251(7) . ?
O5 C21 1.245(6) . ?
O6 C21 1.287(7) . ?
N1 C8 1.419(7) . ?
N1 C5 1.420(7) . ?
N1 C15 1.429(6) . ?
C1 C2 1.504(7) . ?
C2 C7 1.387(8) . ?
C2 C3 1.401(8) . ?
C3 C4 1.382(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(8) . ?
C6 C7 1.379(8) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.395(8) . ?
C8 C13 1.405(8) . ?
C9 C10 1.389(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.399(8) . ?
C11 C14 1.472(8) . ?
C12 C13 1.382(8) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.390(8) . ?
C15 C20 1.406(8) . ?
C16 C17 1.388(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.402(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.390(7) . ?
C18 C21 1.497(7) . ?
C19 C20 1.390(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
O7 C22 1.227(6) . ?
N2 C22 1.353(6) . ?
N2 C24 1.478(6) . ?
N2 C23 1.481(6) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
O8 C25 1.217(6) . ?
N3 C25 1.345(6) . ?
N3 C26 1.467(6) . ?
N3 C27 1.474(6) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O2W H2W1 0.9800 . ?
O2W H2W2 0.9800 . ?
