#------------------------------------------------------------------------------
#$Date: 2026-05-05 10:55:50 +0200 (Tue, 05 May 2026) $
#$Revision: 305777 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/64/1576491.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_1576491
loop_
_publ_author_name
'Koutsianos, Athanasios'
'Svensson Grape, Erik'
'Pallach, Roman'
'Keupp, Julian'
'Schmid, Rochus'
'Inge, A. Ken'
'Henke, Sebastian'
_publ_section_title
;
 Deciphering the guest-free crystal structures and thermal breathing of
 the flexible metal-organic frameworks ZIF-7 and ZIF-9.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              7185
_journal_page_last               7193
_journal_paper_doi               10.1039/d5sc08614k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C42 H30 Co3 N12'
_chemical_formula_weight         879.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.07(3)
_cell_angle_beta                 108.14(3)
_cell_angle_gamma                94.47(3)
_cell_formula_units_Z            2
_cell_length_a                   11.340(2)
_cell_length_b                   14.680(3)
_cell_length_c                   14.610(3)
_cell_measurement_reflns_used    23530
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      0.899
_cell_measurement_theta_min      0.054
_cell_volume                     2106.7(10)
_computing_cell_refinement
;
KABSCH, W. XDS. Acta Crystallogr. D, 2010, 66: 125-132.
;
_computing_data_collection
;
Stef Smeets, Bin Wang, Magdalena O. Cichocka, Jonas Angstrom, & Wei Wan.
(2018, April 11). Instamatic (Version 0.6).
Zenodo. http://doi.org/10.5281/zenodo.1217026
;
_computing_data_reduction
;
KABSCH, W. XDS. Acta Crystallogr. D, 2010, 66: 125-132.
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'JEOL JEM 2100 LaB6'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_av_unetI/netI     0.1847
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23530
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.054
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       stubby
_exptl_crystal_F_000             331
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       1870(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1501
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2534P)²+0.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3922
_refine_ls_wR_factor_ref         0.4509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4375
_reflns_number_total             7572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08614k2.cif
_cod_data_source_block           np_ZIF-9_3DED
_cod_depositor_comments
'Adding full bibliography for 1576489--1576492.cif.'
_cod_original_cell_volume        2106.7(9)
_cod_database_code               1576491
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.7594(3) 0.6824(2) 0.42876(19) 0.0415(7) Uani 1 1 d . . . . .
Co2 Co 1.2021(3) 1.0081(2) 0.76104(19) 0.0403(7) Uani 1 1 d . . . . .
Co3 Co 1.4346(3) 1.2741(2) 1.20930(19) 0.0412(7) Uani 1 1 d . . . . .
N1 N 0.5554(7) 0.3928(5) 0.2201(6) 0.0416(17) Uani 1 1 d . . . . .
N2 N 0.6963(8) 0.5466(5) 0.3066(6) 0.0447(18) Uani 1 1 d . . . . .
N3 N 0.9370(7) 0.7391(6) 0.5460(5) 0.047(2) Uani 1 1 d . . . . .
N4 N 1.0703(7) 0.8748(6) 0.6915(5) 0.046(2) Uani 1 1 d . . . . .
N5 N 1.2151(7) 1.0684(6) 0.6559(6) 0.0408(16) Uani 1 1 d . . . . .
N6 N 1.2658(8) 1.1939(6) 0.6066(5) 0.0457(19) Uani 1 1 d . . . . .
N7 N 1.1988(8) 1.1230(6) 0.8900(5) 0.0448(19) Uani 1 1 d . . . . .
N8 N 1.2839(7) 1.2241(6) 1.0683(5) 0.0417(17) Uani 1 1 d . . . . .
N9 N 1.4947(7) 1.1422(6) 1.1915(6) 0.0451(18) Uani 1 1 d . . . . .
N10 N 1.6296(7) 1.0365(6) 1.2011(6) 0.0474(19) Uani 1 1 d . . . . .
N11 N 1.4313(7) 1.3150(5) 1.3579(5) 0.0383(16) Uani 1 1 d . . . . .
N12 N 1.3584(7) 1.3342(6) 1.4934(5) 0.0405(16) Uani 1 1 d . . . . .
C1 C 0.5917(8) 0.4150(6) 0.1449(6) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.5497(9) 0.3593(7) 0.0320(6) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.490602 0.296990 -0.003404 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6025(11) 0.4036(7) -0.0231(7) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.573962 0.372123 -0.097715 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6994(10) 0.4964(8) 0.0331(7) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.736660 0.521476 -0.005396 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7380(10) 0.5484(7) 0.1411(7) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.801383 0.608432 0.176711 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6807(8) 0.5100(6) 0.1984(6) 0.0390(18) Uani 1 1 d . . . . .
C7 C 0.6194(8) 0.4738(6) 0.3123(5) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.611044 0.479314 0.376740 0.048 Uiso 1 1 calc R U . . .
C8 C 1.0677(8) 0.7931(6) 0.7214(6) 0.042(2) Uani 1 1 d . . . . .
C9 C 1.1296(9) 0.7836(7) 0.8186(7) 0.054(3) Uani 1 1 d . . . . .
H9 H 1.183578 0.839627 0.879835 0.064 Uiso 1 1 calc R U . . .
C10 C 1.1074(9) 0.6876(8) 0.8199(7) 0.052(2) Uani 1 1 d . . . . .
H10 H 1.144260 0.680368 0.884163 0.062 Uiso 1 1 calc R U . . .
C11 C 1.0317(9) 0.6024(7) 0.7282(8) 0.056(3) Uani 1 1 d . . . . .
H11 H 1.023590 0.538661 0.731096 0.067 Uiso 1 1 calc R U . . .
C12 C 0.9679(8) 0.6109(7) 0.6320(7) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.914266 0.554231 0.571262 0.062 Uiso 1 1 calc R U . . .
C13 C 0.9865(9) 0.7053(7) 0.6293(7) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.9916(7) 0.8380(6) 0.5891(6) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.975825 0.878500 0.550292 0.049 Uiso 1 1 calc R U . . .
C15 C 1.2573(9) 1.0263(6) 0.5722(6) 0.045(2) Uani 1 1 d . . . . .
C16 C 1.2695(12) 0.9253(7) 0.5211(7) 0.062(3) Uani 1 1 d . . . . .
H16 H 1.247060 0.873565 0.540979 0.075 Uiso 1 1 calc R U . . .
C17 C 1.3149(12) 0.9095(8) 0.4433(8) 0.069(3) Uani 1 1 d . . . . .
H17 H 1.329454 0.844848 0.410660 0.083 Uiso 1 1 calc R U . . .
C18 C 1.3431(11) 0.9843(8) 0.4058(8) 0.064(3) Uani 1 1 d . . . . .
H18 H 1.368441 0.965675 0.346607 0.076 Uiso 1 1 calc R U . . .
C19 C 1.3339(10) 1.0825(7) 0.4542(7) 0.056(3) Uani 1 1 d . . . . .
H19 H 1.356214 1.132310 0.431687 0.068 Uiso 1 1 calc R U . . .
C20 C 1.2880(8) 1.1057(6) 0.5417(7) 0.044(2) Uani 1 1 d . . . . .
C21 C 1.2213(8) 1.1690(6) 0.6727(6) 0.0413(19) Uani 1 1 d . . . . .
H21 H 1.197112 1.215153 0.724818 0.050 Uiso 1 1 calc R U . . .
C22 C 1.1299(8) 1.1954(6) 0.9076(7) 0.046(2) Uani 1 1 d . . . . .
C23 C 1.0208(9) 1.2131(8) 0.8379(8) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.983733 1.170387 0.765080 0.067 Uiso 1 1 calc R U . . .
C24 C 0.9720(10) 1.2957(8) 0.8823(8) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.902956 1.310504 0.837122 0.067 Uiso 1 1 calc R U . . .
C25 C 1.0224(11) 1.3605(9) 0.9950(9) 0.065(3) Uani 1 1 d . . . . .
H25 H 0.986120 1.415508 1.022501 0.078 Uiso 1 1 calc R U . . .
C26 C 1.1250(10) 1.3396(8) 1.0613(8) 0.054(2) Uani 1 1 d . . . . .
H26 H 1.156062 1.378341 1.135131 0.065 Uiso 1 1 calc R U . . .
C27 C 1.1826(9) 1.2617(7) 1.0195(7) 0.045(2) Uani 1 1 d . . . . .
C28 C 1.2891(8) 1.1428(6) 0.9868(6) 0.0402(19) Uani 1 1 d . . . . .
H28 H 1.350361 1.103208 0.996485 0.048 Uiso 1 1 calc R U . . .
C29 C 1.4203(7) 1.0505(6) 1.1689(6) 0.0388(18) Uani 1 1 d . . . . .
C30 C 1.2876(9) 1.0159(7) 1.1407(8) 0.054(2) Uani 1 1 d . . . . .
H30 H 1.231122 1.059936 1.135713 0.065 Uiso 1 1 calc R U . . .
C31 C 1.2414(9) 0.9176(7) 1.1207(7) 0.052(2) Uani 1 1 d . . . . .
H31 H 1.153101 0.895021 1.102615 0.063 Uiso 1 1 calc R U . . .
C32 C 1.3284(9) 0.8465(6) 1.1270(7) 0.050(2) Uani 1 1 d . . . . .
H32 H 1.295713 0.779307 1.112791 0.060 Uiso 1 1 calc R U . . .
C33 C 1.4563(9) 0.8799(6) 1.1537(7) 0.049(2) Uani 1 1 d . . . . .
H33 H 1.512789 0.835826 1.158486 0.058 Uiso 1 1 calc R U . . .
C34 C 1.5036(8) 0.9812(6) 1.1741(6) 0.0387(19) Uani 1 1 d . . . . .
C35 C 1.6126(8) 1.1287(7) 1.2090(6) 0.047(2) Uani 1 1 d . . . . .
H35 H 1.681235 1.180834 1.226072 0.057 Uiso 1 1 calc R U . . .
C36 C 1.5344(9) 1.3304(7) 1.4475(7) 0.046(2) Uani 1 1 d . . . . .
C37 C 1.6682(8) 1.3394(7) 1.4665(7) 0.048(2) Uani 1 1 d . . . . .
H37 H 1.698619 1.329813 1.410756 0.057 Uiso 1 1 calc R U . . .
C38 C 1.7549(10) 1.3634(7) 1.5718(7) 0.056(3) Uani 1 1 d . . . . .
H38 H 1.843433 1.369737 1.585507 0.067 Uiso 1 1 calc R U . . .
C39 C 1.7093(9) 1.3779(7) 1.6571(7) 0.053(3) Uani 1 1 d . . . . .
H39 H 1.767909 1.393052 1.725948 0.064 Uiso 1 1 calc R U . . .
C40 C 1.5792(9) 1.3697(7) 1.6389(7) 0.054(3) Uani 1 1 d . . . . .
H40 H 1.549619 1.377868 1.694920 0.065 Uiso 1 1 calc R U . . .
C41 C 1.4911(9) 1.3488(7) 1.5356(6) 0.050(2) Uani 1 1 d . . . . .
C42 C 1.3277(8) 1.3168(6) 1.3888(6) 0.042(2) Uani 1 1 d . . . . .
H42 H 1.243308 1.307025 1.342268 0.050 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.0000 0.0000 '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
N2 Co1 N12 98.8(3) . 2_777 ?
N2 Co1 N3 127.4(4) . . ?
N12 Co1 N3 103.8(3) 2_777 . ?
N2 Co1 N6 117.2(3) . 2_776 ?
N12 Co1 N6 108.7(4) 2_777 2_776 ?
N3 Co1 N6 99.4(3) . 2_776 ?
N7 Co2 N10 109.5(3) . 2_877 ?
N7 Co2 N5 106.5(3) . . ?
N10 Co2 N5 102.7(3) 2_877 . ?
N7 Co2 N4 120.8(4) . . ?
N10 Co2 N4 102.4(3) 2_877 . ?
N5 Co2 N4 113.4(3) . . ?
N11 Co3 N8 128.5(4) . . ?
N11 Co3 N9 99.4(3) . . ?
N8 Co3 N9 98.6(3) . . ?
N11 Co3 N1 104.3(3) . 1_666 ?
N8 Co3 N1 108.4(3) . 1_666 ?
N9 Co3 N1 118.5(3) . 1_666 ?
C7 N1 C1 104.0(6) . . ?
C7 N1 Co3 123.0(5) . 1_444 ?
C1 N1 Co3 133.0(6) . 1_444 ?
C7 N2 C6 104.0(6) . . ?
C7 N2 Co1 118.4(6) . . ?
C6 N2 Co1 135.0(5) . . ?
C14 N3 C13 105.1(6) . . ?
C14 N3 Co1 121.4(6) . . ?
C13 N3 Co1 125.2(5) . . ?
C14 N4 C8 105.6(6) . . ?
C14 N4 Co2 121.9(5) . . ?
C8 N4 Co2 129.6(5) . . ?
C21 N5 C15 105.8(6) . . ?
C21 N5 Co2 125.6(6) . . ?
C15 N5 Co2 126.1(6) . . ?
C21 N6 C20 105.7(7) . . ?
C21 N6 Co1 125.7(7) . 2_776 ?
C20 N6 Co1 125.0(5) . 2_776 ?
C22 N7 C28 105.4(8) . . ?
C22 N7 Co2 135.8(6) . . ?
C28 N7 Co2 118.6(7) . . ?
C28 N8 C27 104.0(7) . . ?
C28 N8 Co3 117.0(6) . . ?
C27 N8 Co3 137.3(6) . . ?
C35 N9 C29 106.1(7) . . ?
C35 N9 Co3 127.3(6) . . ?
C29 N9 Co3 126.3(6) . . ?
C35 N10 C34 104.1(8) . . ?
C35 N10 Co2 127.4(6) . 2_877 ?
C34 N10 Co2 127.9(6) . 2_877 ?
C42 N11 C36 104.9(6) . . ?
C42 N11 Co3 128.9(5) . . ?
C36 N11 Co3 125.4(6) . . ?
C42 N12 C41 105.9(7) . . ?
C42 N12 Co1 129.1(6) . 2_777 ?
C41 N12 Co1 124.2(5) . 2_777 ?
N1 C1 C6 108.4(6) . . ?
N1 C1 C2 129.7(7) . . ?
C6 C1 C2 121.9(6) . . ?
C3 C2 C1 116.1(7) . . ?
C3 C2 H2 122.0 . . ?
C1 C2 H2 122.0 . . ?
C2 C3 C4 121.4(8) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.4(8) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.8(8) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 132.3(7) . . ?
N2 C6 C1 107.6(6) . . ?
C5 C6 C1 120.1(7) . . ?
N1 C7 N2 116.0(7) . . ?
N1 C7 H7 122.0 . . ?
N2 C7 H7 122.0 . . ?
N4 C8 C9 132.8(8) . . ?
N4 C8 C13 107.8(6) . . ?
C9 C8 C13 119.4(8) . . ?
C10 C9 C8 117.7(8) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C11 C10 C9 122.0(7) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 120.9(8) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 118.0(8) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 N3 131.9(8) . . ?
C12 C13 C8 121.9(7) . . ?
N3 C13 C8 106.2(7) . . ?
N4 C14 N3 115.2(7) . . ?
N4 C14 H14 122.4 . . ?
N3 C14 H14 122.4 . . ?
N5 C15 C16 130.1(7) . . ?
N5 C15 C20 106.5(8) . . ?
C16 C15 C20 123.3(9) . . ?
C17 C16 C15 115.3(8) . . ?
C17 C16 H16 122.3 . . ?
C15 C16 H16 122.3 . . ?
C16 C17 C18 124.3(10) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
C19 C18 C17 121.6(10) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 116.8(8) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
N6 C20 C15 109.1(7) . . ?
N6 C20 C19 132.5(7) . . ?
C15 C20 C19 118.4(8) . . ?
N6 C21 N5 112.9(8) . . ?
N6 C21 H21 123.5 . . ?
N5 C21 H21 123.5 . . ?
N7 C22 C23 131.8(9) . . ?
N7 C22 C27 108.5(7) . . ?
C23 C22 C27 119.7(9) . . ?
C24 C23 C22 117.2(9) . . ?
C24 C23 H23 121.4 . . ?
C22 C23 H23 121.4 . . ?
C23 C24 C25 123.1(9) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C26 C25 C24 118.4(10) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 120.5(9) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 N8 131.7(8) . . ?
C26 C27 C22 120.9(8) . . ?
N8 C27 C22 107.2(8) . . ?
N8 C28 N7 114.9(8) . . ?
N8 C28 H28 122.6 . . ?
N7 C28 H28 122.6 . . ?
N9 C29 C30 133.5(8) . . ?
N9 C29 C34 107.6(7) . . ?
C30 C29 C34 118.8(7) . . ?
C31 C30 C29 119.7(9) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.1(9) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 119.2(8) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 119.6(9) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 N10 132.4(9) . . ?
C33 C34 C29 121.6(8) . . ?
N10 C34 C29 106.0(7) . . ?
N9 C35 N10 116.1(8) . . ?
N9 C35 H35 121.9 . . ?
N10 C35 H35 121.9 . . ?
N11 C36 C37 131.5(8) . . ?
N11 C36 C41 108.9(8) . . ?
C37 C36 C41 119.4(7) . . ?
C38 C37 C36 118.7(9) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C37 C38 C39 121.0(9) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120.5(7) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.8(9) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
N12 C41 C40 132.8(9) . . ?
N12 C41 C36 106.4(6) . . ?
C40 C41 C36 120.7(9) . . ?
N12 C42 N11 113.7(7) . . ?
N12 C42 H42 123.1 . . ?
N11 C42 H42 123.1 . . ?
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 N2 2.024(8) . ?
Co1 N12 2.057(8) 2_777 ?
Co1 N3 2.061(7) . ?
Co1 N6 2.075(8) 2_776 ?
Co2 N7 2.041(9) . ?
Co2 N10 2.043(9) 2_877 ?
Co2 N5 2.064(7) . ?
Co2 N4 2.066(7) . ?
Co3 N11 2.047(7) . ?
Co3 N8 2.057(7) . ?
Co3 N9 2.057(9) . ?
Co3 N1 2.059(7) 1_666 ?
N1 C7 1.364(10) . ?
N1 C1 1.414(10) . ?
N2 C7 1.369(10) . ?
N2 C6 1.422(11) . ?
N3 C14 1.359(11) . ?
N3 C13 1.448(11) . ?
N4 C14 1.356(10) . ?
N4 C8 1.417(11) . ?
N5 C21 1.400(11) . ?
N5 C15 1.405(13) . ?
N6 C21 1.359(10) . ?
N6 C20 1.398(13) . ?
N7 C22 1.365(13) . ?
N7 C28 1.374(10) . ?
N8 C28 1.370(12) . ?
N8 C27 1.415(12) . ?
N9 C35 1.326(12) . ?
N9 C29 1.400(11) . ?
N10 C35 1.351(13) . ?
N10 C34 1.447(11) . ?
N11 C42 1.382(12) . ?
N11 C36 1.388(11) . ?
N12 C42 1.377(10) . ?
N12 C41 1.402(12) . ?
C1 C6 1.443(11) . ?
C1 C2 1.448(10) . ?
C2 C3 1.430(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.462(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.436(10) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.437(11) . ?
C8 C13 1.455(11) . ?
C9 C10 1.420(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(12) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.441(14) . ?
C15 C20 1.444(11) . ?
C16 C17 1.343(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.447(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.466(14) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.446(13) . ?
C22 C27 1.461(12) . ?
C23 C24 1.401(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.466(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(13) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.428(12) . ?
C29 C34 1.448(12) . ?
C30 C31 1.387(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.498(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.430(10) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.441(12) . ?
C36 C41 1.462(13) . ?
C37 C38 1.439(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.447(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.432(10) . ?
C40 H40 0.9500 . ?
C42 H42 0.9500 . ?
