#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:25:25 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/12/7701220.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_7701220
loop_
_publ_author_name
'Feng, Lu'
'Zhou, Min'
'Ye, Fan'
'Chen, Chang'
'Hou, Haobo'
_publ_section_title
;
 Water adsorption and proton conduction of a cobalt(ii) complex assembled
 by triazine-based polycarboxylate.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15192
_journal_page_last               15197
_journal_paper_doi               10.1039/c9dt03038g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C80 H110 Co3 N22 O44'
_chemical_formula_weight         2260.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-05 deposited with the CCDC.    2019-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.484(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4850(6)
_cell_length_b                   15.4909(9)
_cell_length_c                   28.1342(16)
_cell_measurement_reflns_used    3931
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.72
_cell_volume                     4982.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41255
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.728
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       needle
_exptl_crystal_F_000             2354
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0815P)²+0.5551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5646
_reflns_number_total             8680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03038g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7701220.cif.'
_cod_database_code               7701220
_shelx_shelxl_version_number     2014/7
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co -0.06066(4) -0.02122(3) 0.19336(2) 0.01966(16) Uani 1 1 d . . .
Co2 Co 0.0000 -0.5000 0.5000 0.0210(2) Uani 1 2 d S . P
O1 O -0.0887(2) 0.06773(17) 0.13538(10) 0.0249(6) Uani 1 1 d . . .
O2 O 0.0683(2) 0.0442(2) 0.09810(10) 0.0316(7) Uani 1 1 d . . .
H2 H 0.0922 0.0560 0.0716 0.047 Uiso 1 1 calc R U .
O3 O 0.1575(2) 0.04851(18) 0.02081(10) 0.0264(6) Uani 1 1 d . . .
O4 O 0.1565(2) 0.07501(19) -0.05649(10) 0.0312(7) Uani 1 1 d . . .
O5 O -0.1210(3) 0.2424(2) 0.18917(13) 0.0466(9) Uani 1 1 d . . .
O6 O -0.1118(2) 0.3725(2) 0.15848(13) 0.0394(8) Uani 1 1 d . . .
H6 H -0.0634 0.4133 0.1604 0.059 Uiso 1 1 calc R U .
O7 O 0.0020(2) 0.50579(19) 0.15419(12) 0.0384(8) Uani 1 1 d . . .
O8 O 0.1587(3) 0.5870(2) 0.17163(14) 0.0523(10) Uani 1 1 d . . .
O9 O 0.4946(4) 0.5042(3) 0.08134(19) 0.0825(16) Uani 1 1 d . . .
O10 O 0.4984(3) 0.3737(3) 0.05127(15) 0.0623(11) Uani 1 1 d . . .
H10 H 0.4564 0.3439 0.0314 0.093 Uiso 1 1 calc R U .
O11 O 0.4241(3) 0.2723(3) -0.01456(16) 0.0676(12) Uani 1 1 d . . .
O12 O 0.3403(4) 0.2592(3) -0.0873(2) 0.0804(14) Uani 1 1 d . . .
O13 O -0.0673(2) -0.12042(17) 0.14467(10) 0.0249(6) Uani 1 1 d . . .
H13A H -0.0776 -0.1001 0.1169 0.037 Uiso 1 1 d R U .
H13B H -0.0323 -0.1686 0.1467 0.037 Uiso 1 1 d R U .
O14 O -0.0520(2) 0.08970(18) 0.23447(11) 0.0313(7) Uani 1 1 d . . .
H14A H -0.0383 0.0765 0.2634 0.047 Uiso 1 1 d R U .
H14B H -0.0748 0.1392 0.2245 0.047 Uiso 1 1 d R U .
O15 O 0.1034(2) -0.41205(18) 0.54178(10) 0.0309(7) Uani 1 1 d . . .
H15A H 0.0850 -0.3614 0.5334 0.046 Uiso 1 1 d R U .
H15B H 0.1762 -0.4202 0.5485 0.046 Uiso 1 1 d R U .
O16 O -0.1502(2) -0.44823(19) 0.52264(12) 0.0364(8) Uani 1 1 d . . .
H16A H -0.2050 -0.4841 0.5181 0.055 Uiso 1 1 d R U .
H16B H -0.1600 -0.3949 0.5173 0.055 Uiso 1 1 d R U .
N1 N 0.0694(3) 0.2639(2) 0.09708(12) 0.0234(8) Uani 1 1 d . . .
N2 N 0.2028(3) 0.3783(2) 0.08413(13) 0.0264(8) Uani 1 1 d . . .
N3 N 0.1432(3) 0.2801(2) 0.02088(12) 0.0248(8) Uani 1 1 d . . .
N4 N 0.0039(3) 0.1782(2) 0.03318(11) 0.0206(7) Uani 1 1 d . . .
N5 N 0.1334(3) 0.3563(2) 0.15784(12) 0.0269(8) Uani 1 1 d . . .
N6 N 0.2667(3) 0.3943(2) 0.00955(14) 0.0314(9) Uani 1 1 d . . .
N7 N -0.2516(2) -0.0213(2) 0.19300(11) 0.0210(7) Uani 1 1 d . . .
N8 N 0.1321(3) -0.0218(2) 0.19659(12) 0.0239(8) Uani 1 1 d . . .
N9 N -0.0531(3) -0.1097(2) 0.25071(12) 0.0227(7) Uani 1 1 d . . .
N10 N -0.0128(3) -0.4091(2) 0.44160(12) 0.0235(8) Uani 1 1 d . . .
C1 C 0.0753(3) 0.2435(2) 0.05112(14) 0.0219(9) Uani 1 1 d . . .
C2 C 0.1361(3) 0.3322(3) 0.11127(15) 0.0245(9) Uani 1 1 d . . .
C3 C 0.2025(3) 0.3489(3) 0.03948(16) 0.0263(10) Uani 1 1 d . . .
C4 C 0.0136(3) 0.1472(3) -0.01448(14) 0.0230(9) Uani 1 1 d . . .
H4A H 0.0224 0.1971 -0.0358 0.028 Uiso 1 1 calc R U .
H4B H -0.0595 0.1167 -0.0260 0.028 Uiso 1 1 calc R U .
C5 C -0.0806(3) 0.1425(3) 0.06265(14) 0.0222(9) Uani 1 1 d . . .
H5A H -0.1408 0.1112 0.0418 0.027 Uiso 1 1 calc R U .
H5B H -0.1201 0.1907 0.0777 0.027 Uiso 1 1 calc R U .
C6 C 0.0686(3) 0.3037(3) 0.18877(16) 0.0325(10) Uani 1 1 d . . .
H6A H 0.0876 0.3236 0.2220 0.039 Uiso 1 1 calc R U .
H6B H 0.0964 0.2434 0.1870 0.039 Uiso 1 1 calc R U .
C7 C 0.1862(4) 0.4371(3) 0.17454(17) 0.0336(11) Uani 1 1 d . . .
H7A H 0.2587 0.4459 0.1587 0.040 Uiso 1 1 calc R U .
H7B H 0.2091 0.4322 0.2093 0.040 Uiso 1 1 calc R U .
C8 C 0.3334(4) 0.4688(3) 0.02767(19) 0.0390(12) Uani 1 1 d . . .
H8A H 0.2847 0.5026 0.0481 0.047 Uiso 1 1 calc R U .
H8B H 0.3488 0.5059 0.0003 0.047 Uiso 1 1 calc R U .
C9 C 0.2661(4) 0.3680(3) -0.03992(18) 0.0382(11) Uani 1 1 d . . .
H9A H 0.2876 0.4183 -0.0590 0.046 Uiso 1 1 calc R U .
H9B H 0.1857 0.3506 -0.0519 0.046 Uiso 1 1 calc R U .
C10 C 0.1168(3) 0.0861(3) -0.01750(14) 0.0224(9) Uani 1 1 d . . .
C11 C -0.0318(3) 0.0818(2) 0.10148(14) 0.0216(9) Uani 1 1 d . . .
C12 C -0.0633(4) 0.3040(3) 0.17806(16) 0.0320(10) Uani 1 1 d . . .
C13 C 0.1098(4) 0.5160(3) 0.16591(17) 0.0327(10) Uani 1 1 d . . .
C14 C 0.4492(4) 0.4491(4) 0.0562(2) 0.0530(15) Uani 1 1 d . . .
C15 C 0.3491(5) 0.2939(3) -0.0479(2) 0.0512(14) Uani 1 1 d . . .
C16 C -0.3213(3) -0.0621(3) 0.15959(16) 0.0340(11) Uani 1 1 d . . .
H16 H -0.2863 -0.0913 0.1349 0.041 Uiso 1 1 calc R U .
C17 C -0.4409(3) -0.0642(3) 0.15900(16) 0.0362(11) Uani 1 1 d . . .
H17 H -0.4866 -0.0948 0.1346 0.043 Uiso 1 1 calc R U .
C18 C -0.4942(3) -0.0216(3) 0.19408(15) 0.0261(9) Uani 1 1 d . . .
C19 C -0.4223(3) 0.0218(3) 0.22926(16) 0.0291(10) Uani 1 1 d . . .
H19 H -0.4550 0.0524 0.2541 0.035 Uiso 1 1 calc R U .
C20 C -0.3027(3) 0.0190(3) 0.22712(15) 0.0260(9) Uani 1 1 d . . .
H20 H -0.2542 0.0475 0.2515 0.031 Uiso 1 1 calc R U .
C21 C -0.6238(3) -0.0212(3) 0.19469(14) 0.0261(10) Uani 1 1 d . . .
C22 C -0.6841(3) 0.0522(3) 0.20658(17) 0.0317(11) Uani 1 1 d . . .
H22 H -0.6430 0.1041 0.2147 0.038 Uiso 1 1 calc R U .
C23 C 0.1962(3) 0.0492(3) 0.20649(17) 0.0329(11) Uani 1 1 d . . .
H23 H 0.1566 0.1006 0.2139 0.039 Uiso 1 1 calc R U .
C24 C 0.1911(3) -0.0920(3) 0.18619(17) 0.0317(10) Uani 1 1 d . . .
H24 H 0.1480 -0.1437 0.1796 0.038 Uiso 1 1 calc R U .
C25 C -0.6900(3) -0.0951(3) 0.18431(16) 0.0346(11) Uani 1 1 d . . .
H25 H -0.6533 -0.1472 0.1760 0.042 Uiso 1 1 calc R U .
C26 C 0.0190(3) -0.0978(3) 0.29094(15) 0.0268(10) Uani 1 1 d . . .
H26 H 0.0643 -0.0465 0.2939 0.032 Uiso 1 1 calc R U .
C27 C 0.0301(3) -0.1559(3) 0.32771(15) 0.0299(10) Uani 1 1 d . . .
H27 H 0.0845 -0.1456 0.3547 0.036 Uiso 1 1 calc R U .
C28 C -0.0375(3) -0.2293(3) 0.32563(14) 0.0226(9) Uani 1 1 d . . .
C29 C -0.1146(3) -0.2417(3) 0.28455(15) 0.0261(9) Uani 1 1 d . . .
H29 H -0.1635 -0.2912 0.2815 0.031 Uiso 1 1 calc R U .
C30 C -0.1186(3) -0.1816(3) 0.24878(15) 0.0271(10) Uani 1 1 d . . .
H30 H -0.1708 -0.1913 0.2210 0.033 Uiso 1 1 calc R U .
C31 C -0.0294(3) -0.2928(2) 0.36505(14) 0.0223(9) Uani 1 1 d . . .
C32 C 0.0768(3) -0.3094(3) 0.39183(15) 0.0271(10) Uani 1 1 d . . .
H32 H 0.1460 -0.2809 0.3843 0.032 Uiso 1 1 calc R U .
C33 C 0.0810(3) -0.3668(3) 0.42905(15) 0.0261(9) Uani 1 1 d . . .
H33 H 0.1543 -0.3771 0.4468 0.031 Uiso 1 1 calc R U .
C34 C -0.1145(3) -0.3944(3) 0.41511(15) 0.0281(10) Uani 1 1 d . . .
H34 H -0.1820 -0.4248 0.4229 0.034 Uiso 1 1 calc R U .
C35 C -0.1264(3) -0.3382(3) 0.37759(15) 0.0261(9) Uani 1 1 d . . .
H35 H -0.2006 -0.3301 0.3601 0.031 Uiso 1 1 calc R U .
N11 N 0.1898(4) 0.6796(3) 0.0109(2) 0.0598(13) Uani 1 1 d . . .
C36 C 0.1336(5) 0.6535(4) 0.0476(2) 0.0548(15) Uani 1 1 d . . .
H36 H 0.1461 0.6842 0.0769 0.066 Uiso 1 1 calc R U .
C37 C 0.0585(5) 0.5842(4) 0.0450(2) 0.0523(14) Uani 1 1 d . . .
H37 H 0.0199 0.5675 0.0720 0.063 Uiso 1 1 calc R U .
C38 C 0.0397(4) 0.5387(3) 0.00193(19) 0.0456(13) Uani 1 1 d . . .
C39 C 0.0974(4) 0.5665(4) -0.0356(2) 0.0493(14) Uani 1 1 d . . .
H39 H 0.0867 0.5373 -0.0654 0.059 Uiso 1 1 calc R U .
C40 C 0.1699(5) 0.6358(4) -0.0303(2) 0.0562(15) Uani 1 1 d . . .
H40 H 0.2084 0.6542 -0.0569 0.067 Uiso 1 1 calc R U .
O17 O 0.3588(5) 0.7887(3) 0.0455(3) 0.155(3) Uani 1 1 d . . .
H17A H 0.3052 0.7539 0.0350 0.186 Uiso 1 1 d R U .
H17B H 0.3881 0.7709 0.0726 0.186 Uiso 1 1 d R U .
O18 O 0.7267(4) 0.1593(3) 0.33151(16) 0.0771(13) Uani 1 1 d . . .
H18A H 0.7582 0.1886 0.3548 0.116 Uiso 1 1 d R U .
H18B H 0.7457 0.1067 0.3360 0.116 Uiso 1 1 d R U .
O19 O 0.6982(3) 0.4930(3) 0.1452(2) 0.0839(16) Uani 1 1 d . . .
H19A H 0.7466 0.4517 0.1438 0.126 Uiso 1 1 d R U .
H19B H 0.6426 0.4859 0.1233 0.126 Uiso 1 1 d R U .
O20 O 0.0491(6) 0.2321(8) 0.3702(3) 0.229(5) Uani 1 1 d . . .
H20A H -0.0211 0.2303 0.3774 0.344 Uiso 1 1 d R U .
H20B H 0.0921 0.2488 0.3947 0.344 Uiso 1 1 d R U .
O21 O 0.1105(4) 0.1284(4) 0.3058(2) 0.146(3) Uani 1 1 d . . .
H21A H 0.1799 0.1088 0.3069 0.218 Uiso 1 1 d R U .
H21B H 0.0715 0.1093 0.2809 0.218 Uiso 1 1 d R U .
O22 O 0.5051(3) 0.2163(2) 0.34185(19) 0.0801(14) Uani 1 1 d . . .
H22A H 0.5322 0.1675 0.3512 0.120 Uiso 1 1 d R U .
H22B H 0.5501 0.2558 0.3539 0.120 Uiso 1 1 d 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 0.0033 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'
Co Co 0.3494 0.9721 '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
O13 Co1 O14 172.15(12) . .
O13 Co1 N9 91.15(12) . .
O14 Co1 N9 96.65(13) . .
O13 Co1 O1 88.86(11) . .
O14 Co1 O1 83.50(11) . .
N9 Co1 O1 173.71(11) . .
O13 Co1 N7 91.32(11) . .
O14 Co1 N7 89.86(11) . .
N9 Co1 N7 88.36(12) . .
O1 Co1 N7 85.36(11) . .
O13 Co1 N8 89.86(11) . .
O14 Co1 N8 89.21(12) . .
N9 Co1 N8 89.87(11) . .
O1 Co1 N8 96.42(11) . .
N7 Co1 N8 177.89(12) . .
O16 Co2 O16 180.0 3_546 .
O16 Co2 O15 88.85(12) 3_546 .
O16 Co2 O15 91.15(12) . .
O16 Co2 O15 91.15(12) 3_546 3_546
O16 Co2 O15 88.85(12) . 3_546
O15 Co2 O15 180.0 . 3_546
O16 Co2 N10 90.96(12) 3_546 .
O16 Co2 N10 89.04(12) . .
O15 Co2 N10 89.79(11) . .
O15 Co2 N10 90.21(11) 3_546 .
O16 Co2 N10 89.04(12) 3_546 3_546
O16 Co2 N10 90.96(12) . 3_546
O15 Co2 N10 90.21(11) . 3_546
O15 Co2 N10 89.79(11) 3_546 3_546
N10 Co2 N10 180.0 . 3_546
C11 O1 Co1 131.0(2) . .
C11 O2 H2 109.5 . .
C12 O6 H6 109.5 . .
C14 O10 H10 109.5 . .
Co1 O13 H13A 109.5 . .
Co1 O13 H13B 128.8 . .
H13A O13 H13B 114.6 . .
Co1 O14 H14A 109.5 . .
Co1 O14 H14B 124.6 . .
H14A O14 H14B 124.3 . .
Co2 O15 H15A 109.6 . .
Co2 O15 H15B 121.5 . .
H15A O15 H15B 114.7 . .
Co2 O16 H16A 109.4 . .
Co2 O16 H16B 115.4 . .
H16A O16 H16B 122.3 . .
C1 N1 C2 113.1(3) . .
C3 N2 C2 113.8(3) . .
C1 N3 C3 113.2(4) . .
C1 N4 C4 119.6(3) . .
C1 N4 C5 118.9(3) . .
C4 N4 C5 121.5(3) . .
C2 N5 C7 120.0(4) . .
C2 N5 C6 118.8(3) . .
C7 N5 C6 120.9(4) . .
C3 N6 C9 119.6(4) . .
C3 N6 C8 119.4(4) . .
C9 N6 C8 120.9(4) . .
C20 N7 C16 117.1(3) . .
C20 N7 Co1 120.5(2) . .
C16 N7 Co1 122.4(3) . .
C24 N8 C23 115.9(3) . .
C24 N8 Co1 121.7(3) . .
C23 N8 Co1 122.3(3) . .
C30 N9 C26 116.4(3) . .
C30 N9 Co1 121.7(2) . .
C26 N9 Co1 121.9(3) . .
C33 N10 C34 116.8(3) . .
C33 N10 Co2 121.5(2) . .
C34 N10 Co2 121.7(3) . .
N3 C1 N1 127.0(4) . .
N3 C1 N4 116.5(4) . .
N1 C1 N4 116.5(3) . .
N2 C2 N1 126.3(4) . .
N2 C2 N5 117.9(4) . .
N1 C2 N5 115.9(4) . .
N2 C3 N3 126.3(4) . .
N2 C3 N6 116.8(4) . .
N3 C3 N6 116.8(4) . .
N4 C4 C10 112.9(3) . .
N4 C4 H4A 109.0 . .
C10 C4 H4A 109.0 . .
N4 C4 H4B 109.0 . .
C10 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
N4 C5 C11 115.5(3) . .
N4 C5 H5A 108.4 . .
C11 C5 H5A 108.4 . .
N4 C5 H5B 108.4 . .
C11 C5 H5B 108.4 . .
H5A C5 H5B 107.5 . .
N5 C6 C12 116.1(3) . .
N5 C6 H6A 108.3 . .
C12 C6 H6A 108.3 . .
N5 C6 H6B 108.3 . .
C12 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
N5 C7 C13 115.3(3) . .
N5 C7 H7A 108.4 . .
C13 C7 H7A 108.4 . .
N5 C7 H7B 108.4 . .
C13 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
N6 C8 C14 115.6(4) . .
N6 C8 H8A 108.4 . .
C14 C8 H8A 108.4 . .
N6 C8 H8B 108.4 . .
C14 C8 H8B 108.4 . .
H8A C8 H8B 107.4 . .
N6 C9 C15 114.0(4) . .
N6 C9 H9A 108.7 . .
C15 C9 H9A 108.7 . .
N6 C9 H9B 108.7 . .
C15 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
O4 C10 O3 123.3(4) . .
O4 C10 C4 119.3(3) . .
O3 C10 C4 117.4(4) . .
O1 C11 O2 121.2(3) . .
O1 C11 C5 119.0(3) . .
O2 C11 C5 119.8(4) . .
O5 C12 O6 121.8(4) . .
O5 C12 C6 120.3(4) . .
O6 C12 C6 117.8(4) . .
O8 C13 O7 124.6(4) . .
O8 C13 C7 116.6(4) . .
O7 C13 C7 118.8(4) . .
O9 C14 O10 122.0(5) . .
O9 C14 C8 118.7(5) . .
O10 C14 C8 119.3(5) . .
O12 C15 O11 123.2(5) . .
O12 C15 C9 117.7(5) . .
O11 C15 C9 119.1(5) . .
N7 C16 C17 123.5(4) . .
N7 C16 H16 118.2 . .
C17 C16 H16 118.2 . .
C16 C17 C18 119.5(4) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C17 C18 C19 117.6(4) . .
C17 C18 C21 121.5(4) . .
C19 C18 C21 120.9(4) . .
C20 C19 C18 118.5(4) . .
C20 C19 H19 120.8 . .
C18 C19 H19 120.8 . .
N7 C20 C19 123.8(4) . .
N7 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
C22 C21 C25 116.7(4) . .
C22 C21 C18 121.9(4) . .
C25 C21 C18 121.4(4) . .
C23 C22 C21 119.6(4) 1_455 .
C23 C22 H22 120.2 1_455 .
C21 C22 H22 120.2 . .
N8 C23 C22 123.9(4) . 1_655
N8 C23 H23 118.0 . .
C22 C23 H23 118.0 1_655 .
N8 C24 C25 124.6(4) . 1_655
N8 C24 H24 117.7 . .
C25 C24 H24 117.7 1_655 .
C24 C25 C21 119.3(4) 1_455 .
C24 C25 H25 120.3 1_455 .
C21 C25 H25 120.3 . .
N9 C26 C27 123.3(4) . .
N9 C26 H26 118.3 . .
C27 C26 H26 118.3 . .
C26 C27 C28 120.0(4) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C29 117.3(4) . .
C27 C28 C31 121.5(3) . .
C29 C28 C31 121.2(3) . .
C30 C29 C28 119.2(4) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
N9 C30 C29 123.7(3) . .
N9 C30 H30 118.1 . .
C29 C30 H30 118.1 . .
C35 C31 C32 116.8(4) . .
C35 C31 C28 122.1(3) . .
C32 C31 C28 121.1(3) . .
C33 C32 C31 119.8(4) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
N10 C33 C32 123.3(3) . .
N10 C33 H33 118.4 . .
C32 C33 H33 118.4 . .
N10 C34 C35 123.7(4) . .
N10 C34 H34 118.2 . .
C35 C34 H34 118.2 . .
C34 C35 C31 119.7(3) . .
C34 C35 H35 120.2 . .
C31 C35 H35 120.2 . .
C36 N11 C40 117.5(5) . .
N11 C36 C37 123.0(6) . .
N11 C36 H36 118.5 . .
C37 C36 H36 118.5 . .
C36 C37 C38 118.9(6) . .
C36 C37 H37 120.6 . .
C38 C37 H37 120.6 . .
C39 C38 C37 117.5(5) . .
C39 C38 C38 122.0(6) . 3_565
C37 C38 C38 120.4(6) . 3_565
C40 C39 C38 120.1(6) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
N11 C40 C39 123.1(6) . .
N11 C40 H40 118.5 . .
C39 C40 H40 118.5 . .
H17A O17 H17B 108.4 . .
H18A O18 H18B 108.2 . .
H19A O19 H19B 108.8 . .
H20A O20 H20B 108.0 . .
H21A O21 H21B 108.8 . .
H22A O22 H22B 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O13 2.055(3) .
Co1 O14 2.068(3) .
Co1 N9 2.113(3) .
Co1 O1 2.136(3) .
Co1 N7 2.192(3) .
Co1 N8 2.207(3) .
Co2 O16 2.058(3) 3_546
Co2 O16 2.058(3) .
Co2 O15 2.093(3) .
Co2 O15 2.093(3) 3_546
Co2 N10 2.159(3) .
Co2 N10 2.159(3) 3_546
O1 C11 1.226(5) .
O2 C11 1.300(5) .
O2 H2 0.8400 .
O3 C10 1.274(5) .
O4 C10 1.240(5) .
O5 C12 1.219(5) .
O6 C12 1.298(5) .
O6 H6 0.8400 .
O7 C13 1.261(5) .
O8 C13 1.238(5) .
O9 C14 1.196(7) .
O10 C14 1.311(7) .
O10 H10 0.8400 .
O11 C15 1.256(7) .
O12 C15 1.230(7) .
O13 H13A 0.8400 .
O13 H13B 0.8478 .
O14 H14A 0.8399 .
O14 H14B 0.8496 .
O15 H15A 0.8401 .
O15 H15B 0.8487 .
O16 H16A 0.8400 .
O16 H16B 0.8450 .
N1 C1 1.339(5) .
N1 C2 1.344(5) .
N2 C3 1.336(6) .
N2 C2 1.339(5) .
N3 C1 1.335(5) .
N3 C3 1.343(5) .
N4 C1 1.368(5) .
N4 C4 1.439(5) .
N4 C5 1.446(5) .
N5 C2 1.366(5) .
N5 C7 1.449(5) .
N5 C6 1.449(6) .
N6 C3 1.366(5) .
N6 C9 1.449(6) .
N6 C8 1.451(6) .
N7 C20 1.328(5) .
N7 C16 1.335(5) .
N8 C24 1.328(5) .
N8 C23 1.338(5) .
N9 C30 1.342(5) .
N9 C26 1.350(5) .
N10 C33 1.336(5) .
N10 C34 1.344(5) .
C4 C10 1.525(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C11 1.508(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C12 1.516(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C13 1.511(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C14 1.516(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C15 1.522(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C16 C17 1.372(6) .
C16 H16 0.9500 .
C17 C18 1.379(6) .
C17 H17 0.9500 .
C18 C19 1.399(6) .
C18 C21 1.490(5) .
C19 C20 1.382(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.388(6) .
C21 C25 1.390(6) .
C22 C23 1.376(6) 1_455
C22 H22 0.9500 .
C23 C22 1.376(6) 1_655
C23 H23 0.9500 .
C24 C25 1.373(6) 1_655
C24 H24 0.9500 .
C25 C24 1.373(6) 1_455
C25 H25 0.9500 .
C26 C27 1.368(6) .
C26 H26 0.9500 .
C27 C28 1.375(6) .
C27 H27 0.9500 .
C28 C29 1.400(5) .
C28 C31 1.478(5) .
C29 C30 1.369(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C35 1.392(5) .
C31 C32 1.395(5) .
C32 C33 1.372(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.365(6) .
C34 H34 0.9500 .
C35 H35 0.9500 .
N11 C36 1.331(8) .
N11 C40 1.343(8) .
C36 C37 1.375(8) .
C36 H36 0.9500 .
C37 C38 1.401(8) .
C37 H37 0.9500 .
C38 C39 1.369(7) .
C38 C38 1.503(11) 3_565
C39 C40 1.359(8) .
C39 H39 0.9500 .
C40 H40 0.9500 .
O17 H17A 0.8500 .
O17 H17B 0.8499 .
O18 H18A 0.8499 .
O18 H18B 0.8502 .
O19 H19A 0.8500 .
O19 H19B 0.8500 .
O20 H20A 0.8499 .
O20 H20B 0.8499 .
O21 H21A 0.8500 .
O21 H21B 0.8500 .
O22 H22A 0.8499 .
O22 H22B 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O22 H22B O13 0.85 1.93 2.646(5) 141.5 2
O22 H22A O7 0.85 2.54 3.264(5) 144.0 2_545
O21 H21B O14 0.85 1.86 2.676(5) 160.8 .
O21 H21A O8 0.85 1.92 2.742(5) 160.8 2_545
O20 H20B O17 0.85 1.83 2.652(10) 162.4 2_545
O20 H20A O12 0.85 1.96 2.782(9) 162.1 4_566
O19 H19B O9 0.85 2.00 2.814(5) 161.6 .
O19 H19A O6 0.85 2.05 2.868(5) 162.2 1_655
O18 H18B O19 0.85 1.93 2.776(6) 171.5 2_645
O18 H18A O12 0.85 1.97 2.819(7) 171.8 4_666
O17 H17B O20 0.85 1.80 2.652(10) 179.4 2
O17 H17A N11 0.85 1.84 2.686(7) 178.5 .
C37 H37 O7 0.95 2.53 3.423(7) 156.7 .
C35 H35 O5 0.95 2.62 3.530(5) 161.6 2_445
C33 H33 O3 0.95 2.54 3.453(5) 160.9 2_545
C25 H25 O20 0.95 2.63 3.552(12) 163.6 2_445
C24 H24 O13 0.95 2.60 3.115(5) 114.6 .
C23 H23 O14 0.95 2.52 3.093(5) 118.6 .
C20 H20 O14 0.95 2.50 3.069(5) 118.3 .
C16 H16 O13 0.95 2.54 3.120(5) 119.2 .
O16 H16B O17 0.85 1.83 2.553(6) 142.6 4_566
O16 H16A O3 0.84 1.88 2.697(4) 165.2 4_556
O15 H15B O4 0.85 1.91 2.756(4) 171.1 2_545
O15 H15A O12 0.84 2.51 2.989(5) 117.5 2_545
O15 H15A O11 0.84 2.14 2.965(5) 168.2 2_545
O14 H14B O5 0.85 1.93 2.767(4) 168.3 .
O14 H14A O21 0.84 2.15 2.676(5) 120.9 .
O13 H13B O22 0.85 1.83 2.646(5) 160.1 2_545
O13 H13A O4 0.84 1.89 2.686(4) 157.9 3
O14 H14B O5 0.85 1.93 2.767(4) 168.3 .
O16 H16A O3 0.84 1.88 2.697(4) 165.2 4_556
O17 H17B O20 0.85 1.80 2.652(10) 179.4 2
O18 H18B O19 0.85 1.93 2.776(6) 171.5 2_645
O20 H20B O17 0.85 1.83 2.652(10) 162.4 2_545
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_4
C3 N3 C1 N1 -6.0(5) . .
C3 N3 C1 N4 174.0(3) . .
C2 N1 C1 N3 4.1(5) . .
C2 N1 C1 N4 -175.9(3) . .
C4 N4 C1 N3 6.0(5) . .
C5 N4 C1 N3 -173.4(3) . .
C4 N4 C1 N1 -174.0(3) . .
C5 N4 C1 N1 6.6(5) . .
C3 N2 C2 N1 -2.3(5) . .
C3 N2 C2 N5 178.4(3) . .
C1 N1 C2 N2 0.4(5) . .
C1 N1 C2 N5 179.8(3) . .
C7 N5 C2 N2 9.7(5) . .
C6 N5 C2 N2 -175.6(3) . .
C7 N5 C2 N1 -169.7(3) . .
C6 N5 C2 N1 5.0(5) . .
C2 N2 C3 N3 0.0(5) . .
C2 N2 C3 N6 178.5(3) . .
C1 N3 C3 N2 3.7(5) . .
C1 N3 C3 N6 -174.8(3) . .
C9 N6 C3 N2 -177.4(3) . .
C8 N6 C3 N2 1.9(5) . .
C9 N6 C3 N3 1.3(5) . .
C8 N6 C3 N3 -179.5(3) . .
C1 N4 C4 C10 78.9(4) . .
C5 N4 C4 C10 -101.7(4) . .
C1 N4 C5 C11 -76.6(4) . .
C4 N4 C5 C11 103.9(4) . .
C2 N5 C6 C12 -68.4(5) . .
C7 N5 C6 C12 106.2(4) . .
C2 N5 C7 C13 84.0(5) . .
C6 N5 C7 C13 -90.6(5) . .
C3 N6 C8 C14 79.4(5) . .
C9 N6 C8 C14 -101.3(5) . .
C3 N6 C9 C15 -81.6(5) . .
C8 N6 C9 C15 99.2(5) . .
N4 C4 C10 O4 -158.7(3) . .
N4 C4 C10 O3 21.6(5) . .
Co1 O1 C11 O2 -5.4(6) . .
Co1 O1 C11 C5 173.2(2) . .
N4 C5 C11 O1 160.2(3) . .
N4 C5 C11 O2 -21.2(5) . .
N5 C6 C12 O5 153.7(4) . .
N5 C6 C12 O6 -28.7(6) . .
N5 C7 C13 O8 -167.2(4) . .
N5 C7 C13 O7 13.8(6) . .
N6 C8 C14 O9 -162.3(5) . .
N6 C8 C14 O10 20.0(7) . .
N6 C9 C15 O12 168.8(5) . .
N6 C9 C15 O11 -12.5(6) . .
C20 N7 C16 C17 0.0(7) . .
Co1 N7 C16 C17 179.0(4) . .
N7 C16 C17 C18 0.8(7) . .
C16 C17 C18 C19 -0.5(7) . .
C16 C17 C18 C21 179.3(4) . .
C17 C18 C19 C20 -0.4(6) . .
C21 C18 C19 C20 179.7(4) . .
C16 N7 C20 C19 -1.0(6) . .
Co1 N7 C20 C19 180.0(3) . .
C18 C19 C20 N7 1.3(7) . .
C17 C18 C21 C22 -140.0(5) . .
C19 C18 C21 C22 39.9(6) . .
C17 C18 C21 C25 41.4(6) . .
C19 C18 C21 C25 -138.8(4) . .
C25 C21 C22 C23 -1.5(6) . 1_455
C18 C21 C22 C23 179.8(4) . 1_455
C24 N8 C23 C22 -0.4(7) . 1_655
Co1 N8 C23 C22 -176.8(4) . 1_655
C23 N8 C24 C25 -1.1(7) . 1_655
Co1 N8 C24 C25 175.3(4) . 1_655
C22 C21 C25 C24 0.1(6) . 1_455
C18 C21 C25 C24 178.8(4) . 1_455
C30 N9 C26 C27 2.3(6) . .
Co1 N9 C26 C27 -176.7(3) . .
N9 C26 C27 C28 -2.6(7) . .
C26 C27 C28 C29 1.1(6) . .
C26 C27 C28 C31 -178.9(4) . .
C27 C28 C29 C30 0.4(6) . .
C31 C28 C29 C30 -179.5(4) . .
C26 N9 C30 C29 -0.7(6) . .
Co1 N9 C30 C29 178.4(3) . .
C28 C29 C30 N9 -0.7(7) . .
C27 C28 C31 C35 145.1(4) . .
C29 C28 C31 C35 -35.0(6) . .
C27 C28 C31 C32 -34.4(6) . .
C29 C28 C31 C32 145.6(4) . .
C35 C31 C32 C33 -1.3(6) . .
C28 C31 C32 C33 178.2(4) . .
C34 N10 C33 C32 1.3(6) . .
Co2 N10 C33 C32 179.2(3) . .
C31 C32 C33 N10 0.0(7) . .
C33 N10 C34 C35 -1.5(6) . .
Co2 N10 C34 C35 -179.3(3) . .
N10 C34 C35 C31 0.2(7) . .
C32 C31 C35 C34 1.1(6) . .
C28 C31 C35 C34 -178.3(4) . .
C40 N11 C36 C37 0.7(7) . .
N11 C36 C37 C38 0.0(7) . .
C36 C37 C38 C39 -0.4(7) . .
C36 C37 C38 C38 178.6(5) . 3_565
C37 C38 C39 C40 0.1(7) . .
C38 C38 C39 C40 -178.8(5) 3_565 .
C36 N11 C40 C39 -0.9(7) . .
C38 C39 C40 N11 0.6(8) . .
