#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:28:17 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268668 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243093.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_7243093
loop_
_publ_author_name
'Tseng, Tien-Wen'
'Luo, Tzuoo-Tsair'
'Tseng, Kuo-Yang'
'Hong, Yu-Xian'
'Huang, Guang-Cheng'
_publ_section_title
;
 Bent-bis(triazolyl)-based coordination polymers tuned by dicarboxylate
 ligands: syntheses, structures and properties
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5293
_journal_page_last               5305
_journal_paper_doi               10.1039/D1CE00780G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C48 H30 Co2 N14 O14'
_chemical_formula_weight         1144.72
_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-2018/3
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.658(3)
_cell_angle_beta                 94.168(3)
_cell_angle_gamma                92.148(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1573(10)
_cell_length_b                   12.9967(12)
_cell_length_c                   17.9410(17)
_cell_measurement_reflns_used    7424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.25
_cell_volume                     2258.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_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  0.1153
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56660
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.152
_diffrn_reflns_theta_min         1.189
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_type   numerical
_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    1.683
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0511
_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)+(0.0331P)²+0.5403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6476
_reflns_number_total             9894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00780g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7243093--7243099.cif.'
_cod_database_code               7243093
_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.
;
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 0.32750(4) -0.89228(3) 0.51568(2) 0.01104(11) Uani 1 1 d . . . . .
Co2 Co 0.18565(4) 0.10508(3) 0.01126(3) 0.01184(12) Uani 1 1 d . . . . .
C1 C 0.7416(3) -0.7910(2) 0.55786(18) 0.0116(7) Uani 1 1 d . . . . .
C2 C 0.8667(3) -0.8307(2) 0.55289(17) 0.0115(7) Uani 1 1 d . . . . .
H2 H 0.877482 -0.901357 0.553034 0.014 Uiso 1 1 calc R U . . .
C3 C 0.9762(3) -0.7660(2) 0.54769(18) 0.0120(7) Uani 1 1 d . . . . .
C4 C 0.9607(3) -0.6602(2) 0.54972(18) 0.0141(7) Uani 1 1 d . . . . .
H4 H 1.033077 -0.615204 0.547866 0.017 Uiso 1 1 calc R U . . .
C5 C 0.8350(3) -0.6226(2) 0.55457(18) 0.0135(7) Uani 1 1 d . . . . .
C6 C 0.7255(3) -0.6855(2) 0.55833(18) 0.0127(7) Uani 1 1 d . . . . .
H6 H 0.642285 -0.657847 0.561122 0.015 Uiso 1 1 calc R U . . .
C7 C 0.6212(3) -0.8634(2) 0.55747(17) 0.0108(7) Uani 1 1 d . . . . .
C8 C 1.1087(3) -0.8110(3) 0.53578(18) 0.0120(7) Uani 1 1 d . . . . .
C9 C -0.2099(3) 0.2116(2) 0.04919(18) 0.0114(7) Uani 1 1 d . . . . .
C10 C -0.3393(3) 0.1730(2) 0.04881(17) 0.0129(7) Uani 1 1 d . . . . .
H10 H -0.355869 0.103568 0.051849 0.015 Uiso 1 1 calc R U . . .
C11 C -0.4448(3) 0.2372(2) 0.04391(18) 0.0117(7) Uani 1 1 d . . . . .
C12 C -0.4205(3) 0.3419(3) 0.04115(18) 0.0145(7) Uani 1 1 d . . . . .
H12 H -0.489341 0.386796 0.040109 0.017 Uiso 1 1 calc R U . . .
C13 C -0.2910(3) 0.3771(2) 0.04000(18) 0.0125(7) Uani 1 1 d . . . . .
C14 C -0.1852(3) 0.3147(2) 0.04311(17) 0.0125(7) Uani 1 1 d . . . . .
H14 H -0.099370 0.340847 0.041188 0.015 Uiso 1 1 calc R U . . .
C15 C -0.0967(3) 0.1398(3) 0.05066(18) 0.0121(7) Uani 1 1 d . . . . .
C16 C -0.5844(3) 0.1905(3) 0.03390(18) 0.0125(7) Uani 1 1 d . . . . .
C17 C 0.4463(3) -0.6452(2) 0.31805(18) 0.0122(7) Uani 1 1 d . . . . .
C18 C 0.3936(3) -0.6389(3) 0.24652(19) 0.0164(8) Uani 1 1 d . . . . .
H18 H 0.332014 -0.691633 0.215973 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4336(3) -0.5530(3) 0.2209(2) 0.0191(8) Uani 1 1 d . . . . .
H19 H 0.400024 -0.548149 0.172537 0.023 Uiso 1 1 calc R U . . .
C20 C 0.5235(3) -0.4745(3) 0.2674(2) 0.0181(8) Uani 1 1 d . . . . .
C21 C 0.5760(3) -0.4801(3) 0.33919(19) 0.0176(8) Uani 1 1 d . . . . .
H21 H 0.635899 -0.426268 0.370281 0.021 Uiso 1 1 calc R U . . .
C22 C 0.5376(3) -0.5676(3) 0.36403(19) 0.0169(8) Uani 1 1 d . . . . .
H22 H 0.573447 -0.573828 0.411634 0.020 Uiso 1 1 calc R U . . .
C23 C 0.3999(3) -0.7388(2) 0.41845(18) 0.0126(7) Uani 1 1 d . . . . .
H23 H 0.427560 -0.682806 0.462974 0.015 Uiso 1 1 calc R U . . .
C24 C 0.3253(3) -0.8863(3) 0.34145(19) 0.0159(8) Uani 1 1 d . . . . .
H24 H 0.289197 -0.956685 0.323281 0.019 Uiso 1 1 calc R U . . .
C25 C 0.4962(3) -0.3191(3) 0.22120(19) 0.0149(7) Uani 1 1 d . . . . .
C26 C 0.3726(3) -0.2983(3) 0.24653(18) 0.0162(8) Uani 1 1 d . . . . .
H26 H 0.335357 -0.338230 0.276065 0.019 Uiso 1 1 calc R U . . .
C27 C 0.3040(3) -0.2177(3) 0.22785(18) 0.0161(7) Uani 1 1 d . . . . .
H27 H 0.220283 -0.203444 0.244539 0.019 Uiso 1 1 calc R U . . .
C28 C 0.3609(3) -0.1584(2) 0.18411(18) 0.0134(7) Uani 1 1 d . . . . .
C29 C 0.4846(3) -0.1798(3) 0.15853(18) 0.0161(7) Uani 1 1 d . . . . .
H29 H 0.522220 -0.139962 0.129055 0.019 Uiso 1 1 calc R U . . .
C30 C 0.5519(3) -0.2605(3) 0.17694(19) 0.0163(8) Uani 1 1 d . . . . .
H30 H 0.635065 -0.275645 0.159556 0.020 Uiso 1 1 calc R U . . .
C31 C 0.3210(3) -0.0159(2) 0.11748(18) 0.0128(7) Uani 1 1 d . . . . .
H31 H 0.401142 -0.015428 0.095583 0.015 Uiso 1 1 calc R U . . .
C32 C 0.1294(3) 0.0158(3) 0.15161(18) 0.0173(8) Uani 1 1 d . . . . .
H32 H 0.047709 0.045905 0.156672 0.021 Uiso 1 1 calc R U . . .
C33 C 0.1654(3) -1.1540(2) 0.69068(18) 0.0129(7) Uani 1 1 d . . . . .
C34 C 0.0297(3) -1.1671(3) 0.67397(19) 0.0193(8) Uani 1 1 d . . . . .
H34 H -0.014307 -1.122607 0.649399 0.023 Uiso 1 1 calc R U . . .
C35 C -0.0393(3) -1.2469(3) 0.6943(2) 0.0209(8) Uani 1 1 d . . . . .
H35 H -0.130414 -1.257235 0.682418 0.025 Uiso 1 1 calc R U . . .
C36 C 0.0258(3) -1.3117(3) 0.73209(19) 0.0168(8) Uani 1 1 d . . . . .
C37 C 0.1606(3) -1.2979(3) 0.74960(19) 0.0182(8) Uani 1 1 d . . . . .
H37 H 0.204093 -1.341406 0.775220 0.022 Uiso 1 1 calc R U . . .
C38 C 0.2315(3) -1.2181(3) 0.72868(19) 0.0172(8) Uani 1 1 d . . . . .
H38 H 0.322668 -1.208118 0.740198 0.021 Uiso 1 1 calc R U . . .
C39 C 0.2030(3) -1.0197(2) 0.61698(18) 0.0133(7) Uani 1 1 d . . . . .
H39 H 0.119156 -1.024792 0.591123 0.016 Uiso 1 1 calc R U . . .
C40 C 0.4013(3) -0.9766(3) 0.65858(18) 0.0176(8) Uani 1 1 d . . . . .
H40 H 0.485626 -0.943020 0.665577 0.021 Uiso 1 1 calc R U . . .
C41 C -0.0114(3) -1.4741(3) 0.7710(2) 0.0184(8) Uani 1 1 d . . . . .
C42 C -0.0698(3) -1.5005(3) 0.83049(19) 0.0180(8) Uani 1 1 d . . . . .
H42 H -0.130199 -1.455907 0.858208 0.022 Uiso 1 1 calc R U . . .
C43 C -0.0385(3) -1.5932(2) 0.84886(19) 0.0148(7) Uani 1 1 d . . . . .
H43 H -0.079227 -1.612365 0.888145 0.018 Uiso 1 1 calc R U . . .
C44 C 0.0540(3) -1.6576(2) 0.80842(18) 0.0143(7) Uani 1 1 d . . . . .
C45 C 0.1114(3) -1.6329(3) 0.74776(19) 0.0169(8) Uani 1 1 d . . . . .
H45 H 0.171704 -1.677612 0.720060 0.020 Uiso 1 1 calc R U . . .
C46 C 0.0778(3) -1.5402(3) 0.72865(19) 0.0188(8) Uani 1 1 d . . . . .
H46 H 0.114932 -1.522707 0.687655 0.023 Uiso 1 1 calc R U . . .
C47 C 0.1099(3) -1.7527(2) 0.90709(19) 0.0135(7) Uani 1 1 d . . . . .
H47 H 0.092917 -1.697703 0.950911 0.016 Uiso 1 1 calc R U . . .
C48 C 0.1633(3) -1.8972(3) 0.83180(19) 0.0175(8) Uani 1 1 d . . . . .
H48 H 0.192244 -1.966442 0.814729 0.021 Uiso 1 1 calc R U . . .
N1 N 0.8184(3) -0.5116(2) 0.55265(16) 0.0189(6) Uani 1 1 d . . . . .
N2 N -0.2654(3) 0.4848(2) 0.03106(16) 0.0176(6) Uani 1 1 d . . . . .
N3 N 0.3505(2) -0.8340(2) 0.41860(15) 0.0121(6) Uani 1 1 d . . . . .
N4 N 0.3559(2) -0.8296(2) 0.29423(15) 0.0167(6) Uani 1 1 d . . . . .
N5 N 0.4047(2) -0.7341(2) 0.34526(15) 0.0127(6) Uani 1 1 d . . . . .
N6 N 0.2210(2) 0.0433(2) 0.10781(15) 0.0134(6) Uani 1 1 d . . . . .
N7 N 0.1650(2) -0.0565(2) 0.18615(16) 0.0169(6) Uani 1 1 d . . . . .
N8 N 0.2892(2) -0.0766(2) 0.16354(14) 0.0114(6) Uani 1 1 d . . . . .
N9 N 0.3037(2) -0.9585(2) 0.60871(15) 0.0120(6) Uani 1 1 d . . . . .
N10 N 0.3672(2) -1.0452(2) 0.69610(16) 0.0199(7) Uani 1 1 d . . . . .
N11 N 0.2382(2) -1.0735(2) 0.66784(15) 0.0131(6) Uani 1 1 d . . . . .
N12 N 0.1534(2) -1.8462(2) 0.90858(15) 0.0138(6) Uani 1 1 d . . . . .
N13 N 0.1289(3) -1.8414(2) 0.78314(15) 0.0169(6) Uani 1 1 d . . . . .
N14 N 0.0935(2) -1.7479(2) 0.83364(15) 0.0138(6) Uani 1 1 d . . . . .
O1 O 0.51141(19) -0.82122(16) 0.55794(12) 0.0139(5) Uani 1 1 d . . . . .
O2 O 0.63744(19) -0.95900(16) 0.55657(12) 0.0142(5) Uani 1 1 d . . . . .
O3 O 1.11361(19) -0.90753(17) 0.49499(12) 0.0136(5) Uani 1 1 d . . . . .
O4 O 1.21238(19) -0.75268(16) 0.56489(12) 0.0148(5) Uani 1 1 d . . . . .
O5 O 0.7069(2) -0.48668(17) 0.53738(14) 0.0237(6) Uani 1 1 d . . . . .
O6 O 0.9172(2) -0.44937(18) 0.56649(14) 0.0272(6) Uani 1 1 d . . . . .
O7 O 0.01673(19) 0.17891(16) 0.04642(12) 0.0135(5) Uani 1 1 d . . . . .
O8 O -0.12309(19) 0.04718(16) 0.05604(12) 0.0131(5) Uani 1 1 d . . . . .
O9 O -0.60592(19) 0.09198(17) -0.00315(12) 0.0152(5) Uani 1 1 d . . . . .
O10 O -0.6772(2) 0.24906(17) 0.05935(12) 0.0172(5) Uani 1 1 d . . . . .
O11 O -0.1589(2) 0.50419(17) 0.00785(13) 0.0208(6) Uani 1 1 d . . . . .
O12 O -0.3514(2) 0.54969(18) 0.04685(15) 0.0283(6) Uani 1 1 d . . . . .
O13 O -0.0565(2) -1.38405(19) 0.75278(14) 0.0273(6) Uani 1 1 d . . . . .
O14 O 0.5761(2) -0.39333(18) 0.23987(14) 0.0245(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 O2 104.61(8) . 2_636 ?
O1 Co1 N9 95.05(9) . . ?
O2 Co1 N9 90.70(9) 2_636 . ?
O1 Co1 N3 86.35(9) . . ?
O2 Co1 N3 86.47(9) 2_636 . ?
N9 Co1 N3 177.08(10) . . ?
O1 Co1 O3 158.35(8) . 1_455 ?
O2 Co1 O3 96.94(8) 2_636 1_455 ?
N9 Co1 O3 86.69(8) . 1_455 ?
N3 Co1 O3 92.95(8) . 1_455 ?
O1 Co1 O4 97.79(8) . 1_455 ?
O2 Co1 O4 156.62(8) 2_636 1_455 ?
N9 Co1 O4 93.95(9) . 1_455 ?
N3 Co1 O4 88.38(9) . 1_455 ?
O3 Co1 O4 60.56(8) 1_455 1_455 ?
O1 Co1 C8 128.02(10) . 1_455 ?
O2 Co1 C8 127.10(9) 2_636 1_455 ?
N9 Co1 C8 89.71(9) . 1_455 ?
N3 Co1 C8 91.43(9) . 1_455 ?
O3 Co1 C8 30.32(9) 1_455 1_455 ?
O4 Co1 C8 30.25(9) 1_455 1_455 ?
O7 Co2 O8 105.28(8) . 2 ?
O7 Co2 N12 86.86(9) . 1_574 ?
O8 Co2 N12 86.96(9) 2 1_574 ?
O7 Co2 N6 96.46(9) . . ?
O8 Co2 N6 88.77(9) 2 . ?
N12 Co2 N6 175.16(10) 1_574 . ?
O7 Co2 O9 157.10(8) . 1_655 ?
O8 Co2 O9 97.47(8) 2 1_655 ?
N12 Co2 O9 91.80(9) 1_574 1_655 ?
N6 Co2 O9 86.50(9) . 1_655 ?
O7 Co2 O10 96.50(8) . 1_655 ?
O8 Co2 O10 157.31(8) 2 1_655 ?
N12 Co2 O10 87.96(9) 1_574 1_655 ?
N6 Co2 O10 95.13(9) . 1_655 ?
O9 Co2 O10 60.61(8) 1_655 1_655 ?
O7 Co2 C16 126.74(10) . 1_655 ?
O8 Co2 C16 127.66(9) 2 1_655 ?
N12 Co2 C16 90.19(9) 1_574 1_655 ?
N6 Co2 C16 90.63(9) . 1_655 ?
O9 Co2 C16 30.37(9) 1_655 1_655 ?
O10 Co2 C16 30.24(9) 1_655 1_655 ?
C6 C1 C2 119.6(3) . . ?
C6 C1 C7 119.4(3) . . ?
C2 C1 C7 120.9(3) . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C8 119.4(3) . . ?
C2 C3 C8 121.0(3) . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 122.9(3) . . ?
C6 C5 N1 119.0(3) . . ?
C4 C5 N1 118.1(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
O2 C7 O1 125.4(3) . . ?
O2 C7 C1 118.5(3) . . ?
O1 C7 C1 116.0(3) . . ?
O4 C8 O3 121.5(3) . . ?
O4 C8 C3 120.2(3) . . ?
O3 C8 C3 118.3(3) . . ?
O4 C8 Co1 61.39(16) . 1_655 ?
O3 C8 Co1 60.10(15) . 1_655 ?
C3 C8 Co1 178.1(2) . 1_655 ?
C10 C9 C14 119.6(3) . . ?
C10 C9 C15 120.5(3) . . ?
C14 C9 C15 119.8(3) . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 C16 119.6(3) . . ?
C10 C11 C16 120.3(3) . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C14 C13 C12 123.4(3) . . ?
C14 C13 N2 118.4(3) . . ?
C12 C13 N2 118.2(3) . . ?
C13 C14 C9 118.3(3) . . ?
C13 C14 H14 120.8 . . ?
C9 C14 H14 120.8 . . ?
O8 C15 O7 125.7(3) . . ?
O8 C15 C9 117.9(3) . . ?
O7 C15 C9 116.5(3) . . ?
O10 C16 O9 121.6(3) . . ?
O10 C16 C11 120.7(3) . . ?
O9 C16 C11 117.7(3) . . ?
O10 C16 Co2 62.04(16) . 1_455 ?
O9 C16 Co2 59.61(15) . 1_455 ?
C11 C16 Co2 177.0(2) . 1_455 ?
C22 C17 C18 121.1(3) . . ?
C22 C17 N5 119.4(3) . . ?
C18 C17 N5 119.4(3) . . ?
C17 C18 C19 119.1(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 O14 121.1(3) . . ?
C21 C20 O14 117.1(3) . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C21 119.9(3) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C23 N5 110.4(3) . . ?
N3 C23 H23 124.8 . . ?
N5 C23 H23 124.8 . . ?
N4 C24 N3 114.8(3) . . ?
N4 C24 H24 122.6 . . ?
N3 C24 H24 122.6 . . ?
C26 C25 O14 124.6(3) . . ?
C26 C25 C30 120.5(3) . . ?
O14 C25 C30 114.9(3) . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 N8 119.8(3) . . ?
C27 C28 N8 119.7(3) . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
N6 C31 N8 109.9(3) . . ?
N6 C31 H31 125.0 . . ?
N8 C31 H31 125.0 . . ?
N7 C32 N6 115.0(3) . . ?
N7 C32 H32 122.5 . . ?
N6 C32 H32 122.5 . . ?
C34 C33 C38 120.9(3) . . ?
C34 C33 N11 119.4(3) . . ?
C38 C33 N11 119.7(3) . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 O13 125.3(3) . . ?
C37 C36 C35 120.4(3) . . ?
O13 C36 C35 114.2(3) . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 119.6(3) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
N9 C39 N11 110.3(3) . . ?
N9 C39 H39 124.8 . . ?
N11 C39 H39 124.8 . . ?
N10 C40 N9 114.7(3) . . ?
N10 C40 H40 122.6 . . ?
N9 C40 H40 122.6 . . ?
C42 C41 C46 120.8(3) . . ?
C42 C41 O13 115.7(3) . . ?
C46 C41 O13 123.3(3) . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 N14 120.6(3) . . ?
C43 C44 N14 118.2(3) . . ?
C44 C45 C46 119.1(3) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C41 C46 C45 119.6(3) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
N12 C47 N14 110.3(3) . . ?
N12 C47 H47 124.9 . . ?
N14 C47 H47 124.9 . . ?
N13 C48 N12 115.3(3) . . ?
N13 C48 H48 122.4 . . ?
N12 C48 H48 122.4 . . ?
O5 N1 O6 123.9(3) . . ?
O5 N1 C5 118.0(3) . . ?
O6 N1 C5 118.1(3) . . ?
O12 N2 O11 124.0(3) . . ?
O12 N2 C13 118.3(3) . . ?
O11 N2 C13 117.7(3) . . ?
C23 N3 C24 102.9(3) . . ?
C23 N3 Co1 128.0(2) . . ?
C24 N3 Co1 129.0(2) . . ?
C24 N4 N5 102.3(3) . . ?
C23 N5 N4 109.6(2) . . ?
C23 N5 C17 129.2(3) . . ?
N4 N5 C17 121.2(3) . . ?
C31 N6 C32 102.8(3) . . ?
C31 N6 Co2 124.9(2) . . ?
C32 N6 Co2 127.2(2) . . ?
C32 N7 N8 102.5(2) . . ?
C31 N8 N7 109.7(2) . . ?
C31 N8 C28 129.4(3) . . ?
N7 N8 C28 120.7(2) . . ?
C39 N9 C40 103.1(3) . . ?
C39 N9 Co1 127.3(2) . . ?
C40 N9 Co1 126.7(2) . . ?
C40 N10 N11 102.4(2) . . ?
C39 N11 N10 109.4(2) . . ?
C39 N11 C33 130.1(3) . . ?
N10 N11 C33 120.4(2) . . ?
C47 N12 C48 102.9(3) . . ?
C47 N12 Co2 124.4(2) . 1_536 ?
C48 N12 Co2 132.7(2) . 1_536 ?
C48 N13 N14 101.4(3) . . ?
C47 N14 N13 110.2(2) . . ?
C47 N14 C44 126.9(3) . . ?
N13 N14 C44 122.7(3) . . ?
C7 O1 Co1 129.3(2) . . ?
C7 O2 Co1 142.8(2) . 2_636 ?
C8 O3 Co1 89.58(17) . 1_655 ?
C8 O4 Co1 88.36(18) . 1_655 ?
C15 O7 Co2 130.7(2) . . ?
C15 O8 Co2 141.2(2) . 2 ?
C16 O9 Co2 90.03(17) . 1_455 ?
C16 O10 Co2 87.72(18) . 1_455 ?
C36 O13 C41 122.8(2) . . ?
C25 O14 C20 120.8(2) . . ?
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 2.045(2) . ?
Co1 O2 2.056(2) 2_636 ?
Co1 N9 2.110(2) . ?
Co1 N3 2.113(2) . ?
Co1 O3 2.169(2) 1_455 ?
Co1 O4 2.198(2) 1_455 ?
Co1 C8 2.502(3) 1_455 ?
Co2 O7 2.048(2) . ?
Co2 O8 2.050(2) 2 ?
Co2 N12 2.121(3) 1_574 ?
Co2 N6 2.122(2) . ?
Co2 O9 2.159(2) 1_655 ?
Co2 O10 2.212(2) 1_655 ?
Co2 C16 2.502(3) 1_655 ?
C1 C6 1.384(4) . ?
C1 C2 1.388(4) . ?
C1 C7 1.514(4) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(4) . ?
C3 C8 1.492(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(4) . ?
C5 N1 1.467(4) . ?
C6 H6 0.9300 . ?
C7 O2 1.255(3) . ?
C7 O1 1.260(3) . ?
C8 O4 1.261(3) . ?
C8 O3 1.263(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.390(4) . ?
C9 C15 1.511(4) . ?
C10 C11 1.396(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 C16 1.500(4) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(4) . ?
C13 N2 1.469(4) . ?
C14 H14 0.9300 . ?
C15 O8 1.256(3) . ?
C15 O7 1.258(3) . ?
C16 O10 1.261(3) . ?
C16 O9 1.265(4) . ?
C17 C22 1.378(4) . ?
C17 C18 1.380(4) . ?
C17 N5 1.438(4) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(4) . ?
C20 O14 1.392(3) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N3 1.319(4) . ?
C23 N5 1.336(4) . ?
C23 H23 0.9300 . ?
C24 N4 1.317(4) . ?
C24 N3 1.356(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(4) . ?
C25 O14 1.381(3) . ?
C25 C30 1.382(4) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(4) . ?
C28 N8 1.429(4) . ?
C29 C30 1.378(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 N6 1.328(4) . ?
C31 N8 1.343(4) . ?
C31 H31 0.9300 . ?
C32 N7 1.313(4) . ?
C32 N6 1.361(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(4) . ?
C33 C38 1.383(4) . ?
C33 N11 1.428(4) . ?
C34 C35 1.379(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(4) . ?
C36 O13 1.381(4) . ?
C37 C38 1.392(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 N9 1.316(4) . ?
C39 N11 1.337(4) . ?
C39 H39 0.9300 . ?
C40 N10 1.312(4) . ?
C40 N9 1.359(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(4) . ?
C41 C46 1.386(5) . ?
C41 O13 1.387(4) . ?
C42 C43 1.380(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(4) . ?
C44 N14 1.434(4) . ?
C45 C46 1.392(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 N12 1.316(4) . ?
C47 N14 1.335(4) . ?
C47 H47 0.9300 . ?
C48 N13 1.322(4) . ?
C48 N12 1.360(4) . ?
C48 H48 0.9300 . ?
N1 O5 1.224(3) . ?
N1 O6 1.229(3) . ?
N2 O12 1.228(3) . ?
N2 O11 1.230(3) . ?
N4 N5 1.364(3) . ?
N7 N8 1.365(3) . ?
N10 N11 1.367(3) . ?
N13 N14 1.370(3) . ?
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
C6 C1 C2 C3 -0.5(5) . . . . ?
C7 C1 C2 C3 175.4(3) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C1 C2 C3 C8 -174.9(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C8 C3 C4 C5 174.9(3) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C3 C4 C5 N1 -176.9(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
N1 C5 C6 C1 178.2(3) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C7 C1 C6 C5 -176.7(3) . . . . ?
C6 C1 C7 O2 179.6(3) . . . . ?
C2 C1 C7 O2 3.6(4) . . . . ?
C6 C1 C7 O1 -0.3(4) . . . . ?
C2 C1 C7 O1 -176.3(3) . . . . ?
C4 C3 C8 O4 35.6(4) . . . . ?
C2 C3 C8 O4 -147.6(3) . . . . ?
C4 C3 C8 O3 -143.2(3) . . . . ?
C2 C3 C8 O3 33.6(4) . . . . ?
C14 C9 C10 C11 -1.3(5) . . . . ?
C15 C9 C10 C11 -177.1(3) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C9 C10 C11 C16 172.7(3) . . . . ?
C10 C11 C12 C13 2.7(5) . . . . ?
C16 C11 C12 C13 -171.4(3) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C11 C12 C13 N2 175.4(3) . . . . ?
C12 C13 C14 C9 -1.2(5) . . . . ?
N2 C13 C14 C9 -178.1(3) . . . . ?
C10 C9 C14 C13 2.6(5) . . . . ?
C15 C9 C14 C13 178.4(3) . . . . ?
C10 C9 C15 O8 -4.0(4) . . . . ?
C14 C9 C15 O8 -179.8(3) . . . . ?
C10 C9 C15 O7 176.1(3) . . . . ?
C14 C9 C15 O7 0.2(4) . . . . ?
C12 C11 C16 O10 -34.2(4) . . . . ?
C10 C11 C16 O10 151.6(3) . . . . ?
C12 C11 C16 O9 143.3(3) . . . . ?
C10 C11 C16 O9 -30.8(4) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
N5 C17 C18 C19 179.7(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C18 C19 C20 O14 173.2(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
O14 C20 C21 C22 -172.2(3) . . . . ?
C18 C17 C22 C21 1.2(5) . . . . ?
N5 C17 C22 C21 -178.4(3) . . . . ?
C20 C21 C22 C17 -1.6(5) . . . . ?
O14 C25 C26 C27 176.3(3) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C26 C27 C28 N8 178.8(3) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
N8 C28 C29 C30 -178.4(3) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
C26 C25 C30 C29 0.7(5) . . . . ?
O14 C25 C30 C29 -176.2(3) . . . . ?
C38 C33 C34 C35 -1.4(5) . . . . ?
N11 C33 C34 C35 178.2(3) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C34 C35 C36 O13 176.5(3) . . . . ?
O13 C36 C37 C38 -176.7(3) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C34 C33 C38 C37 0.8(5) . . . . ?
N11 C33 C38 C37 -178.8(3) . . . . ?
C36 C37 C38 C33 0.1(5) . . . . ?
C46 C41 C42 C43 0.7(5) . . . . ?
O13 C41 C42 C43 175.2(3) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C42 C43 C44 C45 -2.7(5) . . . . ?
C42 C43 C44 N14 174.3(3) . . . . ?
C43 C44 C45 C46 1.7(5) . . . . ?
N14 C44 C45 C46 -175.3(3) . . . . ?
C42 C41 C46 C45 -1.7(5) . . . . ?
O13 C41 C46 C45 -175.8(3) . . . . ?
C44 C45 C46 C41 0.6(5) . . . . ?
C6 C5 N1 O5 -15.7(4) . . . . ?
C4 C5 N1 O5 162.1(3) . . . . ?
C6 C5 N1 O6 164.3(3) . . . . ?
C4 C5 N1 O6 -17.9(4) . . . . ?
C14 C13 N2 O12 -162.8(3) . . . . ?
C12 C13 N2 O12 20.2(4) . . . . ?
C14 C13 N2 O11 17.5(4) . . . . ?
C12 C13 N2 O11 -159.5(3) . . . . ?
N5 C23 N3 C24 -0.2(3) . . . . ?
N5 C23 N3 Co1 176.61(18) . . . . ?
N4 C24 N3 C23 0.0(3) . . . . ?
N4 C24 N3 Co1 -176.79(19) . . . . ?
N3 C24 N4 N5 0.2(3) . . . . ?
N3 C23 N5 N4 0.4(3) . . . . ?
N3 C23 N5 C17 177.4(3) . . . . ?
C24 N4 N5 C23 -0.3(3) . . . . ?
C24 N4 N5 C17 -177.6(3) . . . . ?
C22 C17 N5 C23 27.6(5) . . . . ?
C18 C17 N5 C23 -152.1(3) . . . . ?
C22 C17 N5 N4 -155.7(3) . . . . ?
C18 C17 N5 N4 24.6(4) . . . . ?
N8 C31 N6 C32 1.0(3) . . . . ?
N8 C31 N6 Co2 -155.3(2) . . . . ?
N7 C32 N6 C31 -0.9(4) . . . . ?
N7 C32 N6 Co2 154.6(2) . . . . ?
N6 C32 N7 N8 0.5(4) . . . . ?
N6 C31 N8 N7 -0.8(3) . . . . ?
N6 C31 N8 C28 174.1(3) . . . . ?
C32 N7 N8 C31 0.2(3) . . . . ?
C32 N7 N8 C28 -175.2(3) . . . . ?
C29 C28 N8 C31 3.6(5) . . . . ?
C27 C28 N8 C31 -174.6(3) . . . . ?
C29 C28 N8 N7 177.9(3) . . . . ?
C27 C28 N8 N7 -0.3(4) . . . . ?
N11 C39 N9 C40 -1.2(3) . . . . ?
N11 C39 N9 Co1 160.5(2) . . . . ?
N10 C40 N9 C39 0.5(4) . . . . ?
N10 C40 N9 Co1 -161.2(2) . . . . ?
N9 C40 N10 N11 0.3(4) . . . . ?
N9 C39 N11 N10 1.4(4) . . . . ?
N9 C39 N11 C33 -175.0(3) . . . . ?
C40 N10 N11 C39 -1.0(3) . . . . ?
C40 N10 N11 C33 175.9(3) . . . . ?
C34 C33 N11 C39 -16.2(5) . . . . ?
C38 C33 N11 C39 163.4(3) . . . . ?
C34 C33 N11 N10 167.7(3) . . . . ?
C38 C33 N11 N10 -12.7(4) . . . . ?
N14 C47 N12 C48 0.5(3) . . . . ?
N14 C47 N12 Co2 -176.92(18) . . . 1_536 ?
N13 C48 N12 C47 0.0(3) . . . . ?
N13 C48 N12 Co2 177.1(2) . . . 1_536 ?
N12 C48 N13 N14 -0.5(3) . . . . ?
N12 C47 N14 N13 -0.8(3) . . . . ?
N12 C47 N14 C44 -176.7(3) . . . . ?
C48 N13 N14 C47 0.7(3) . . . . ?
C48 N13 N14 C44 176.8(3) . . . . ?
C45 C44 N14 C47 140.4(3) . . . . ?
C43 C44 N14 C47 -36.6(4) . . . . ?
C45 C44 N14 N13 -35.1(4) . . . . ?
C43 C44 N14 N13 147.9(3) . . . . ?
O2 C7 O1 Co1 -26.9(4) . . . . ?
C1 C7 O1 Co1 152.9(2) . . . . ?
O1 C7 O2 Co1 101.6(4) . . . 2_636 ?
C1 C7 O2 Co1 -78.3(4) . . . 2_636 ?
O4 C8 O3 Co1 2.4(3) . . . 1_655 ?
C3 C8 O3 Co1 -178.9(2) . . . 1_655 ?
O3 C8 O4 Co1 -2.3(3) . . . 1_655 ?
C3 C8 O4 Co1 178.9(2) . . . 1_655 ?
O8 C15 O7 Co2 22.6(5) . . . . ?
C9 C15 O7 Co2 -157.5(2) . . . . ?
O7 C15 O8 Co2 -96.4(4) . . . 2 ?
C9 C15 O8 Co2 83.7(4) . . . 2 ?
O10 C16 O9 Co2 -1.2(3) . . . 1_455 ?
C11 C16 O9 Co2 -178.7(2) . . . 1_455 ?
O9 C16 O10 Co2 1.1(3) . . . 1_455 ?
C11 C16 O10 Co2 178.6(3) . . . 1_455 ?
C37 C36 O13 C41 -21.6(5) . . . . ?
C35 C36 O13 C41 161.8(3) . . . . ?
C42 C41 O13 C36 142.5(3) . . . . ?
C46 C41 O13 C36 -43.2(5) . . . . ?
C26 C25 O14 C20 18.6(5) . . . . ?
C30 C25 O14 C20 -164.5(3) . . . . ?
C19 C20 O14 C25 64.5(4) . . . . ?
C21 C20 O14 C25 -122.6(3) . . . . ?
