#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:54:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718430.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_7718430
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         'C47 H37 Co3 N3 O14, 2(C2 H3 N)'
_chemical_formula_sum            'C51 H43 Co3 N5 O14'
_chemical_formula_weight         1126.69
_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-2019/3
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.4600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2559(5)
_cell_length_b                   8.7824(2)
_cell_length_c                   26.6128(5)
_cell_measurement_reflns_used    32445
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.516
_cell_measurement_theta_min      2.477
_cell_volume                     5491.1(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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32445
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.477
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6931
_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            purple
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0546
_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)+(0.0820P)²+22.7870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5601
_reflns_number_total             6312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00149h3.cif
_cod_data_source_block           FO6500_JUMP-4(def)
_cod_depositor_comments
'Adding full bibliography for 7718427--7718430.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718430
_shelx_shelxl_version_number     2019/3
_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_min   0.900
_shelx_estimated_absorpt_t_max   0.917
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 0.54412(2) 0.12924(4) 0.51341(2) 0.02138(13) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.500000 0.500000 0.01659(14) Uani 1 2 d S . P . .
O1 O 0.56264(10) 0.1928(2) 0.59338(10) 0.0268(5) Uani 1 1 d . . . . .
O2 O 0.54910(9) 0.4464(2) 0.58584(9) 0.0266(5) Uani 1 1 d . . . . .
O3 O 0.95656(8) 0.3974(2) 0.96968(9) 0.0205(4) Uani 1 1 d . . . . .
O4 O 0.93967(9) 0.1624(2) 0.98899(10) 0.0258(5) Uani 1 1 d . . . . .
O5 O 0.6234(2) 0.7789(7) 1.0249(3) 0.0332(18) Uani 0.82(2) 1 d . . P A 1
O5A O 0.6056(8) 0.838(2) 0.9998(10) 0.020(5) Uani 0.18(2) 1 d . . P A 2
O6 O 0.54233(8) 0.6574(2) 0.97454(9) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.68445(11) 0.3907(4) 0.86168(12) 0.0311(6) Uani 1 1 d . . . . .
C1 C 0.56597(12) 0.3245(3) 0.61422(13) 0.0223(6) Uani 1 1 d . . . . .
C2 C 0.59378(12) 0.3379(4) 0.67936(14) 0.0248(6) Uani 1 1 d . . . . .
C3 C 0.59154(15) 0.4752(4) 0.70408(15) 0.0356(8) Uani 1 1 d . . . . .
H3A H 0.570422 0.557783 0.679525 0.043 Uiso 1 1 calc R U . . .
C4 C 0.61964(15) 0.4933(4) 0.76396(16) 0.0370(8) Uani 1 1 d . . . . .
H4A H 0.617194 0.587030 0.780379 0.044 Uiso 1 1 calc R U . . .
C5 C 0.65158(12) 0.3733(4) 0.80011(14) 0.0283(7) Uani 1 1 d . . . . .
C6 C 0.65364(15) 0.2355(4) 0.77562(15) 0.0345(8) Uani 1 1 d . . . . .
H6A H 0.674799 0.152921 0.800139 0.041 Uiso 1 1 calc R U . . .
C7 C 0.62509(15) 0.2179(4) 0.71583(15) 0.0335(7) Uani 1 1 d . . . . .
H7A H 0.626807 0.123358 0.699442 0.040 Uiso 1 1 calc R U . . .
C8 C 0.74490(12) 0.3690(4) 0.88872(13) 0.0251(6) Uani 1 1 d . . . . .
C9 C 0.77239(14) 0.2764(4) 0.93703(15) 0.0328(7) Uani 1 1 d . . . . .
H9A H 0.751463 0.228557 0.952326 0.039 Uiso 1 1 calc R U . . .
C10 C 0.83067(13) 0.2529(4) 0.96336(15) 0.0308(7) Uani 1 1 d . . . . .
H10A H 0.849507 0.187147 0.996101 0.037 Uiso 1 1 calc R U . . .
C11 C 0.86146(11) 0.3260(3) 0.94163(12) 0.0192(5) Uani 1 1 d . . . . .
C12 C 0.83396(13) 0.4210(4) 0.89392(14) 0.0269(6) Uani 1 1 d . . . . .
H12A H 0.855041 0.472527 0.879596 0.032 Uiso 1 1 calc R U . . .
C13 C 0.77531(13) 0.4413(4) 0.86680(14) 0.0317(7) Uani 1 1 d . . . . .
H13A H 0.756185 0.504550 0.833346 0.038 Uiso 1 1 calc R U . . .
C14 C 0.92340(11) 0.2920(3) 0.96889(12) 0.0174(5) Uani 1 1 d . . . . .
C15 C 0.66206(13) 0.4616(4) 0.89304(14) 0.0255(6) Uani 1 1 d . . . . .
C16 C 0.60475(13) 0.4444(4) 0.87557(14) 0.0284(7) Uani 1 1 d . . . . .
H16A H 0.580618 0.386199 0.841807 0.034 Uiso 1 1 calc R U . . .
C17 C 0.58271(13) 0.5114(3) 0.90690(14) 0.0251(6) Uani 1 1 d . . . . .
H17A H 0.543811 0.496801 0.895200 0.030 Uiso 1 1 calc R U . . .
C18 C 0.61750(13) 0.6005(4) 0.95575(14) 0.0256(6) Uani 1 1 d . . . . .
C19 C 0.67487(14) 0.6174(4) 0.97325(15) 0.0310(7) Uani 1 1 d . . . . .
H19A H 0.698853 0.677074 1.006646 0.037 Uiso 1 1 calc R U . . .
C20 C 0.69718(13) 0.5487(4) 0.94264(14) 0.0297(7) Uani 1 1 d . . . . .
H20A H 0.736392 0.560317 0.955199 0.036 Uiso 1 1 calc R U . . .
C21 C 0.59357(14) 0.6832(4) 0.98667(15) 0.0290(7) Uani 1 1 d . . . . .
O1E O 0.53841(17) 0.0355(4) 0.43599(16) 0.0609(9) Uani 0.5 1 d . . P B -1
C1E C 0.5042(3) 0.0797(7) 0.3858(3) 0.0248(12) Uani 0.5 1 d . . P B -1
H1EA H 0.474113 0.145690 0.380004 0.030 Uiso 0.5 1 calc R U P B -1
N1E N 0.5078(3) 0.0398(8) 0.3414(3) 0.0401(14) Uani 0.5 1 d . . P B -1
C2E C 0.5502(5) -0.0671(10) 0.3485(4) 0.058(3) Uani 0.5 1 d . . P B -1
H2E1 H 0.540940 -0.103659 0.309496 0.070 Uiso 0.5 1 calc R U P B -1
H2E2 H 0.548188 -0.155928 0.370354 0.070 Uiso 0.5 1 calc R U P B -1
C3E C 0.6132(5) -0.0054(13) 0.3812(6) 0.070(3) Uani 0.5 1 d . . P B -1
H3EA H 0.639133 -0.086838 0.384229 0.105 Uiso 0.5 1 calc R U P B -1
H3EB H 0.623337 0.028986 0.420307 0.105 Uiso 0.5 1 calc R U P B -1
H3EC H 0.616242 0.080132 0.359248 0.105 Uiso 0.5 1 calc R U P B -1
C4E C 0.4681(4) 0.1043(11) 0.2836(4) 0.0471(19) Uani 0.5 1 d . . P B -1
H4E1 H 0.436800 0.156207 0.285485 0.057 Uiso 0.5 1 calc R U P B -1
H4E2 H 0.451152 0.019927 0.255218 0.057 Uiso 0.5 1 calc R U P B -1
C5E C 0.4950(6) 0.2156(12) 0.2618(5) 0.067(3) Uani 0.5 1 d . . P B -1
H5E1 H 0.506011 0.307907 0.285783 0.101 Uiso 0.5 1 calc R U P B -1
H5E2 H 0.467678 0.242089 0.221170 0.101 Uiso 0.5 1 calc R U P B -1
H5E3 H 0.528841 0.169442 0.264142 0.101 Uiso 0.5 1 calc R U P B -1
O1W O 0.53841(17) 0.0355(4) 0.43599(16) 0.0609(9) Uani 0.5 1 d . . P B -2
H1W1 H 0.570843 0.071897 0.432876 0.091 Uiso 0.5 1 d R U P B -2
H1W2 H 0.502908 0.069608 0.401916 0.091 Uiso 0.5 1 d R U P B -2
C1D C 0.7418(10) -0.118(2) 0.8016(14) 0.144(4) Uani 0.569(10) 1 d . . P C 1
C2D C 0.7961(9) -0.026(2) 0.8494(12) 0.144(4) Uani 0.569(10) 1 d . . P C 1
H2D1 H 0.830775 -0.074865 0.854555 0.217 Uiso 0.569(10) 1 calc R U P C 1
H2D2 H 0.794315 0.079027 0.836597 0.217 Uiso 0.569(10) 1 calc R U P C 1
H2D3 H 0.796702 -0.027634 0.886547 0.217 Uiso 0.569(10) 1 calc R U P C 1
N1D N 0.7003(7) -0.1586(18) 0.7718(9) 0.144(4) Uani 0.569(10) 1 d . . P C 1
N1DA N 0.7918(11) -0.109(2) 0.8566(14) 0.144(4) Uani 0.431(10) 1 d . . P C 2
C2DA C 0.6925(10) -0.159(3) 0.8191(14) 0.144(4) Uani 0.431(10) 1 d . . P C 2
H2D4 H 0.673524 -0.090479 0.833152 0.217 Uiso 0.431(10) 1 calc R U P C 2
H2D5 H 0.673944 -0.150629 0.776608 0.217 Uiso 0.431(10) 1 calc R U P C 2
H2D6 H 0.689949 -0.263689 0.829910 0.217 Uiso 0.431(10) 1 calc R U P C 2
C1DA C 0.7403(13) -0.124(3) 0.8402(16) 0.144(4) Uani 0.431(10) 1 d . . 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 0.0033 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
O5A Co1 O1 112.9(8) 6_565 . ?
O1 Co1 O3 103.10(9) . 8_455 ?
O1 Co1 O3 93.88(9) . 4_646 ?
O3 Co1 O3 82.95(8) 8_455 4_646 ?
O1 Co1 O6 101.68(9) . 6_565 ?
O3 Co1 O6 95.18(8) 8_455 6_565 ?
O3 Co1 O6 164.33(8) 4_646 6_565 ?
O5A Co1 O1W 61.2(9) 6_565 . ?
O1 Co1 O1W 169.25(12) . . ?
O3 Co1 O1W 85.14(12) 8_455 . ?
O3 Co1 O1W 80.16(11) 4_646 . ?
O6 Co1 O1W 84.18(11) 6_565 . ?
O1 Co1 O1E 169.25(12) . . ?
O3 Co1 O1E 85.14(12) 8_455 . ?
O3 Co1 O1E 80.16(11) 4_646 . ?
O6 Co1 O1E 84.18(11) 6_565 . ?
O1 Co1 O5 92.8(2) . 6_565 ?
O3 Co1 O5 154.10(12) 8_455 6_565 ?
O3 Co1 O5 116.59(13) 4_646 6_565 ?
O6 Co1 O5 61.26(10) 6_565 6_565 ?
O1E Co1 O5 82.0(2) . 6_565 ?
O5A Co1 C21 34.9(5) 6_565 6_565 ?
O1 Co1 C21 104.00(11) . 6_565 ?
O3 Co1 C21 124.01(10) 8_455 6_565 ?
O3 Co1 C21 141.66(10) 4_646 6_565 ?
O6 Co1 C21 31.58(9) 6_565 6_565 ?
O1W Co1 C21 76.25(13) . 6_565 ?
O1E Co1 C21 76.25(13) . 6_565 ?
O5 Co1 C21 30.64(11) 6_565 6_565 ?
O2 Co2 O2 180.0 . 5_666 ?
O2 Co2 O4 91.29(9) . 8_455 ?
O2 Co2 O4 88.71(9) 5_666 8_455 ?
O2 Co2 O4 88.71(9) . 4_656 ?
O2 Co2 O4 91.29(9) 5_666 4_656 ?
O4 Co2 O4 180.00(13) 8_455 4_656 ?
O2 Co2 O6 93.05(9) . 6_565 ?
O2 Co2 O6 86.95(9) 5_666 6_565 ?
O4 Co2 O6 91.57(8) 8_455 6_565 ?
O4 Co2 O6 88.43(8) 4_656 6_565 ?
O2 Co2 O6 86.95(9) . 2_656 ?
O2 Co2 O6 93.05(9) 5_666 2_656 ?
O4 Co2 O6 88.43(8) 8_455 2_656 ?
O4 Co2 O6 91.57(8) 4_656 2_656 ?
O6 Co2 O6 180.00(11) 6_565 2_656 ?
C1 O1 Co1 130.1(2) . . ?
C1 O2 Co2 134.9(2) . . ?
C14 O3 Co1 121.86(17) . 8_556 ?
C14 O3 Co1 128.50(18) . 4_656 ?
Co1 O3 Co1 97.04(8) 8_556 4_656 ?
C14 O4 Co2 140.7(2) . 4_646 ?
C21 O5 Co1 86.9(3) . 6_566 ?
C21 O5A Co1 94.2(7) . 6_566 ?
C21 O6 Co2 137.2(2) . 2_656 ?
C21 O6 Co1 88.19(18) . 6_566 ?
Co2 O6 Co1 107.51(9) 2_656 6_566 ?
C15 N1 C5 121.5(2) . . ?
C15 N1 C8 119.6(3) . . ?
C5 N1 C8 117.1(2) . . ?
O2 C1 O1 126.3(3) . . ?
O2 C1 C2 116.3(3) . . ?
O1 C1 C2 117.3(3) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 119.7(3) . . ?
C7 C2 C1 121.1(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 N1 118.8(3) . . ?
C4 C5 N1 121.5(3) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7A 119.8 . . ?
C2 C7 H7A 119.8 . . ?
C9 C8 C13 120.3(3) . . ?
C9 C8 N1 119.2(3) . . ?
C13 C8 N1 120.4(3) . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 C14 121.4(3) . . ?
C10 C11 C14 118.5(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C8 C13 C12 119.8(3) . . ?
C8 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
O4 C14 O3 124.0(2) . . ?
O4 C14 C11 117.6(3) . . ?
O3 C14 C11 118.5(2) . . ?
C16 C15 C20 119.2(3) . . ?
C16 C15 N1 120.3(3) . . ?
C20 C15 N1 120.5(3) . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 C21 120.0(3) . . ?
C17 C18 C21 120.8(3) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O5 C21 O6 119.8(3) . . ?
O6 C21 O5A 108.7(7) . . ?
O5 C21 C18 119.8(3) . . ?
O6 C21 C18 120.4(3) . . ?
O5A C21 C18 120.2(6) . . ?
O5 C21 Co1 62.5(3) . 6_566 ?
O6 C21 Co1 60.24(16) . 6_566 ?
C18 C21 Co1 163.1(3) . 6_566 ?
C1E O1E Co1 124.1(4) . . ?
O1E C1E N1E 122.6(6) . . ?
O1E C1E H1EA 118.7 . . ?
N1E C1E H1EA 118.7 . . ?
C1E N1E C2E 119.5(6) . . ?
C1E N1E C4E 119.8(7) . . ?
C2E N1E C4E 120.7(7) . . ?
N1E C2E C3E 115.5(8) . . ?
N1E C2E H2E1 108.4 . . ?
C3E C2E H2E1 108.4 . . ?
N1E C2E H2E2 108.4 . . ?
C3E C2E H2E2 108.4 . . ?
H2E1 C2E H2E2 107.5 . . ?
C2E C3E H3EA 109.5 . . ?
C2E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
C2E C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
N1E C4E C5E 114.2(8) . . ?
N1E C4E H4E1 108.7 . . ?
C5E C4E H4E1 108.7 . . ?
N1E C4E H4E2 108.7 . . ?
C5E C4E H4E2 108.7 . . ?
H4E1 C4E H4E2 107.6 . . ?
C4E C5E H5E1 109.5 . . ?
C4E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
C4E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
Co1 O1W H1W1 109.0 . . ?
Co1 O1W H1W2 109.1 . . ?
H1W1 O1W H1W2 109.4 . . ?
N1D C1D C2D 167(2) . . ?
C1D C2D H2D1 109.5 . . ?
C1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
C1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
C1DA C2DA H2D4 109.5 . . ?
C1DA C2DA H2D5 109.5 . . ?
H2D4 C2DA H2D5 109.5 . . ?
C1DA C2DA H2D6 109.5 . . ?
H2D4 C2DA H2D6 109.5 . . ?
H2D5 C2DA H2D6 109.5 . . ?
C2DA C1DA N1DA 168(3) . . ?
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 O5A 1.908(13) 6_565 ?
Co1 O1 2.001(2) . ?
Co1 O3 2.071(2) 8_455 ?
Co1 O3 2.088(2) 4_646 ?
Co1 O6 2.129(2) 6_565 ?
Co1 O1W 2.150(3) . ?
Co1 O1E 2.150(3) . ?
Co1 O5 2.177(5) 6_565 ?
Co1 C21 2.451(3) 6_565 ?
Co2 O2 2.033(2) . ?
Co2 O2 2.033(2) 5_666 ?
Co2 O4 2.082(2) 8_455 ?
Co2 O4 2.082(2) 4_656 ?
Co2 O6 2.120(2) 6_565 ?
Co2 O6 2.120(2) 2_656 ?
O1 C1 1.266(4) . ?
O2 C1 1.255(4) . ?
O3 C14 1.286(4) . ?
O4 C14 1.240(3) . ?
O5 C21 1.251(5) . ?
O5A C21 1.405(17) . ?
O6 C21 1.284(4) . ?
N1 C15 1.405(4) . ?
N1 C5 1.422(4) . ?
N1 C8 1.437(4) . ?
C1 C2 1.504(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.393(4) . ?
C3 C4 1.383(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.390(5) . ?
C6 C7 1.380(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.378(5) . ?
C8 C13 1.386(5) . ?
C9 C10 1.389(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(4) . ?
C11 C14 1.491(4) . ?
C12 C13 1.392(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.394(4) . ?
C15 C20 1.401(5) . ?
C16 C17 1.382(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.397(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.395(4) . ?
C18 C21 1.474(4) . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
O1E C1E 1.243(7) . ?
C1E N1E 1.283(9) . ?
C1E H1EA 0.9500 . ?
N1E C2E 1.425(11) . ?
N1E C4E 1.472(10) . ?
C2E C3E 1.577(16) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
C4E C5E 1.505(13) . ?
C4E H4E1 0.9900 . ?
C4E H4E2 0.9900 . ?
C5E H5E1 0.9800 . ?
C5E H5E2 0.9800 . ?
C5E H5E3 0.9800 . ?
O1W H1W1 0.9820 . ?
O1W H1W2 0.9791 . ?
C1D N1D 1.06(2) . ?
C1D C2D 1.59(3) . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
N1DA C1DA 1.25(3) . ?
C2DA C1DA 1.17(3) . ?
C2DA H2D4 0.9800 . ?
C2DA H2D5 0.9800 . ?
C2DA H2D6 0.9800 . ?
