#------------------------------------------------------------------------------
#$Date: 2022-03-25 10:14:02 +0200 (Fri, 25 Mar 2022) $
#$Revision: 273974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/48/8104860.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_8104860
loop_
_publ_author_name
'Li, Huixing'
'Han, Xinlong'
'Cao, Bin'
_publ_section_title
;
 Crystal structure of
 catena-poly[trans-tetraaqua(μ2-1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol)-k2N:N′)cobalt(II)]
 dinitrate -- 1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol) --
 water (1/3/2), C72H68CoN18O12
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              463
_journal_page_last               465
_journal_paper_doi               10.1515/ncrs-2020-0572
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C72 H68 Co N18 O12'
_chemical_formula_sum            'C72 H68 Co N18 O12'
_chemical_formula_weight         1436.37
_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   mixed
_cell_angle_alpha                96.294(8)
_cell_angle_beta                 96.371(8)
_cell_angle_gamma                105.025(9)
_cell_formula_units_Z            1
_cell_length_a                   9.2801(10)
_cell_length_b                   11.6017(11)
_cell_length_c                   16.4968(15)
_cell_measurement_reflns_used    2192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1290
_cell_measurement_theta_min      4.0210
_cell_volume                     1687.0(3)
_computing_cell_refinement       'APEX2-2008 [1]'
_computing_data_collection       'APEX2-2008 [1]'
_computing_data_reduction        'SAINT- 2008 [1]'
_computing_molecular_graphics    'SHELXTL [2]'
_computing_publication_material  'SHELXTL [2]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'Bruker SHELXTL [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.1535
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11546
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.507
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008 [1]'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             749
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0631
_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)+(0.0089P)²+0.0168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3359
_reflns_number_total             5939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0572_suppl.cif
_cod_data_source_block           1
_cod_database_code               8104860
_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   0.921
_shelx_estimated_absorpt_t_max   0.936
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 1.000000 1.000000 0.500000 0.0353(2) Uani 1 2 d S . P A 2
O1 O 1.0038(3) 0.8289(2) 0.44874(16) 0.0541(8) Uani 1 1 d D . . A 2
H1A H 1.0705(19) 0.7956(18) 0.466(2) 0.081 Uiso 1 1 d D U . B 2
H1B H 0.9293(18) 0.7712(14) 0.4250(19) 0.081 Uiso 1 1 d D U . C 2
O2 O 1.1532(3) 1.0772(2) 0.42165(13) 0.0459(7) Uani 1 1 d D . . A 2
H2A H 1.158(4) 1.0397(18) 0.3752(8) 0.069 Uiso 1 1 d D U . D 2
H2B H 1.163(4) 1.1499(7) 0.4138(14) 0.069 Uiso 1 1 d D U . E 2
N1 N 0.8093(3) 0.9885(2) 0.41180(16) 0.0358(7) Uani 1 1 d . . . A 2
N2 N 0.6616(3) 0.9836(2) 0.29555(16) 0.0350(7) Uani 1 1 d . . . A 2
N3 N 0.7781(4) 0.2720(3) 0.4883(2) 0.0570(10) Uani 1 1 d . . . F 2
N4 N 0.6408(4) 0.2913(3) 0.3748(2) 0.0481(9) Uani 1 1 d . . . F 2
N5 N 0.3760(4) 0.3408(3) -0.2191(2) 0.0506(9) Uani 1 1 d . . . F 2
N6 N 0.2387(4) 0.3217(3) -0.3417(2) 0.0698(12) Uani 1 1 d . . . F 2
N7 N 0.1667(4) 0.3067(3) 0.3836(2) 0.0612(10) Uani 1 1 d . . . G 2
N8 N 0.1175(3) 0.4093(3) 0.28392(19) 0.0450(8) Uani 1 1 d . . . G 2
C1 C 0.8038(4) 0.9973(3) 0.3322(2) 0.0389(10) Uani 1 1 d . . . A 2
H1 H 0.887689 1.011180 0.304849 0.047 Uiso 1 1 calc R U . A 2
C2 C 0.6624(4) 0.9681(3) 0.4258(2) 0.0450(10) Uani 1 1 d . . . A 2
H2 H 0.630182 0.957500 0.476524 0.054 Uiso 1 1 calc R U . A 2
C3 C 0.5711(4) 0.9656(3) 0.3555(2) 0.0497(11) Uani 1 1 d . . . A 2
H3 H 0.467304 0.954003 0.349193 0.060 Uiso 1 1 calc R U . A 2
C4 C 0.6161(4) 0.9879(3) 0.2102(2) 0.0334(9) Uani 1 1 d . . . A 2
C5 C 0.4714(4) 0.9269(3) 0.1737(2) 0.0441(10) Uani 1 1 d . . . A 2
H5 H 0.404050 0.882063 0.203798 0.053 Uiso 1 1 calc R U . A 2
C6 C 0.4277(4) 0.9330(3) 0.0921(2) 0.0478(11) Uani 1 1 d . . . A 2
H6 H 0.329225 0.893042 0.068277 0.057 Uiso 1 1 calc R U . A 2
C7 C 0.5244(4) 0.9962(3) 0.04438(18) 0.0348(9) Uani 1 1 d . . . A 2
C8 C 0.6685(4) 1.0564(3) 0.0828(2) 0.0564(12) Uani 1 1 d . . . A 2
H8 H 0.736570 1.100478 0.052723 0.068 Uiso 1 1 calc R U . A 2
C9 C 0.7140(4) 1.0527(3) 0.1652(2) 0.0542(12) Uani 1 1 d . . . A 2
H9 H 0.811462 1.094468 0.189772 0.065 Uiso 1 1 calc R U . A 2
C10 C 0.6345(5) 0.2678(4) 0.5039(3) 0.0612(12) Uani 1 1 d . . . F 2
H10 H 0.600940 0.258794 0.554485 0.073 Uiso 1 1 calc R U . F 2
C11 C 0.5491(5) 0.2788(4) 0.4344(3) 0.0590(12) Uani 1 1 d . . . F 2
H11 H 0.447978 0.277956 0.428453 0.071 Uiso 1 1 calc R U . F 2
C12 C 0.7769(4) 0.2861(3) 0.4109(3) 0.0542(11) Uani 1 1 d . . . F 2
H12 H 0.860263 0.292013 0.383447 0.065 Uiso 1 1 calc R U . F 2
C13 C 0.6016(4) 0.3016(3) 0.2902(2) 0.0433(10) Uani 1 1 d . . . F 2
C14 C 0.4634(4) 0.2341(3) 0.2476(3) 0.0550(12) Uani 1 1 d . . . F 2
H14 H 0.395416 0.183114 0.274212 0.066 Uiso 1 1 calc R U . F 2
C15 C 0.4269(4) 0.2425(4) 0.1661(3) 0.0579(12) Uani 1 1 d . . . F 2
H15 H 0.332361 0.198385 0.138623 0.069 Uiso 1 1 calc R U . F 2
C16 C 0.5262(4) 0.3146(3) 0.1234(2) 0.0430(10) Uani 1 1 d . . . F 2
C17 C 0.6656(4) 0.3813(3) 0.1673(2) 0.0539(11) Uani 1 1 d . . . F 2
H17 H 0.735348 0.430710 0.140784 0.065 Uiso 1 1 calc R U . F 2
C18 C 0.7010(4) 0.3745(3) 0.2497(2) 0.0524(11) Uani 1 1 d . . . F 2
H18 H 0.793941 0.420220 0.278205 0.063 Uiso 1 1 calc R U . F 2
C19 C 0.4886(4) 0.3222(3) 0.0343(3) 0.0454(10) Uani 1 1 d . . . F 2
C20 C 0.3460(5) 0.2666(4) -0.0087(3) 0.0613(12) Uani 1 1 d . . . F 2
H20 H 0.272345 0.224095 0.019095 0.074 Uiso 1 1 calc R U . F 2
C21 C 0.3093(4) 0.2721(4) -0.0913(3) 0.0636(13) Uani 1 1 d . . . F 2
H21 H 0.212724 0.232601 -0.118275 0.076 Uiso 1 1 calc R U . F 2
C22 C 0.4141(4) 0.3354(3) -0.1338(2) 0.0461(10) Uani 1 1 d . . . F 2
C23 C 0.5564(4) 0.3932(4) -0.0931(3) 0.0607(12) Uani 1 1 d . . . F 2
H23 H 0.628751 0.438122 -0.120528 0.073 Uiso 1 1 calc R U . F 2
C24 C 0.5901(4) 0.3837(3) -0.0109(3) 0.0581(12) Uani 1 1 d . . . F 2
H24 H 0.687728 0.421311 0.015320 0.070 Uiso 1 1 calc R U . F 2
C25 C 0.2369(5) 0.3047(4) -0.2648(3) 0.0675(14) Uani 1 1 d . . . F 2
H25 H 0.149281 0.271190 -0.243565 0.081 Uiso 1 1 calc R U . F 2
C26 C 0.3871(6) 0.3714(4) -0.3473(3) 0.0792(15) Uani 1 1 d . . . F 2
H26 H 0.424473 0.393081 -0.395106 0.095 Uiso 1 1 calc R U . F 2
C27 C 0.4713(5) 0.3843(4) -0.2733(3) 0.0766(15) Uani 1 1 d . . . F 2
H27 H 0.575213 0.416802 -0.261092 0.092 Uiso 1 1 calc R U . F 2
C28 C 0.1692(5) 0.4196(4) 0.4179(3) 0.0702(14) Uani 1 1 d . . . G 2
H28 H 0.188047 0.447873 0.474074 0.084 Uiso 1 1 calc R U . G 2
C29 C 0.1398(5) 0.4853(4) 0.3572(3) 0.0636(13) Uani 1 1 d . . . G 2
H29 H 0.135770 0.564945 0.363992 0.076 Uiso 1 1 calc R U . G 2
C30 C 0.1349(4) 0.3041(4) 0.3042(3) 0.0558(12) Uani 1 1 d . . . G 2
H30 H 0.125348 0.236641 0.265719 0.067 Uiso 1 1 calc R U . G 2
C31 C 0.0848(4) 0.4368(3) 0.2028(2) 0.0438(10) Uani 1 1 d . . . G 2
C32 C 0.0821(4) 0.5500(3) 0.1893(2) 0.0515(11) Uani 1 1 d . . . G 2
H32 H 0.103378 0.611364 0.233803 0.062 Uiso 1 1 calc R U . G 2
C33 C 0.0486(4) 0.5747(3) 0.1112(2) 0.0512(11) Uani 1 1 d . . . G 2
H33 H 0.046078 0.652578 0.103957 0.061 Uiso 1 1 calc R U . G 2
C34 C 0.0180(4) 0.4864(3) 0.0423(2) 0.0418(10) Uani 1 1 d . . . G 2
C35 C 0.0209(4) 0.3720(3) 0.0576(2) 0.0537(11) Uani 1 1 d . . . G 2
H35 H -0.000031 0.310292 0.013362 0.064 Uiso 1 1 calc R U . G 2
C36 C 0.0534(4) 0.3462(3) 0.1357(3) 0.0562(12) Uani 1 1 d . . . G 2
H36 H 0.054475 0.268310 0.143628 0.067 Uiso 1 1 calc R U . G 2
O3 O 0.0674(4) 0.8692(4) 0.1503(3) 0.1113(15) Uani 1 1 d . U . H 2
O4 O 0.1134(5) 1.0287(4) 0.2370(3) 0.1302(19) Uani 1 1 d . U . H 2
O5A O 0.0664(13) 1.0425(10) 0.1122(7) 0.113(4) Uani 0.5 1 d . U P I 1
N9 N 0.0805(10) 0.9815(12) 0.1664(9) 0.083(3) Uani 0.5 1 d . U P I 1
O1WA O 0.1943(11) 0.8175(8) 0.3102(6) 0.107(3) Uani 0.5 1 d . U P J 1
H1WA H 0.146102 0.839748 0.347110 0.161 Uiso 0.5 1 d R U P J 1
H1WB H 0.150363 0.821427 0.262940 0.161 Uiso 0.5 1 d R U P J 1
O5B O 0.1640(15) 0.8836(13) 0.2780(8) 0.161(6) Uani 0.5 1 d . U P H 2
N9B N 0.1127(11) 0.9224(11) 0.2226(8) 0.086(3) Uani 0.5 1 d . U P H 2
O1WB O 0.0484(14) 1.0747(9) 0.0584(6) 0.118(4) Uani 0.5 1 d . U P K 2
H1WC H 0.003260 1.046526 0.009772 0.177 Uiso 0.5 1 d R U P K 2
H1WD H 0.111260 1.035676 0.071562 0.177 Uiso 0.5 1 d R U P K 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'
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
O1 Co1 O2 89.62(11) . .
O1 Co1 O2 90.38(11) 2_776 .
O1 Co1 N1 89.55(10) . .
O1 Co1 N1 90.45(10) 2_776 .
O2 Co1 N1 92.49(10) . .
O2 Co1 N1 87.51(10) 2_776 .
N1 Co1 N1 180.0 2_776 .
Co1 O1 H1A 122.6(18) . .
Co1 O1 H1B 127.4(17) . .
H1A O1 H1B 105.17(18) . .
Co1 O2 H2A 121.9(19) . .
Co1 O2 H2B 120(2) . .
H2A O2 H2B 105.16(17) . .
C1 N1 C2 104.6(3) . .
C1 N1 Co1 128.7(2) . .
C2 N1 Co1 126.7(2) . .
C1 N2 C3 106.7(3) . .
C1 N2 C4 126.2(3) . .
C3 N2 C4 127.2(3) . .
C12 N3 C10 105.0(3) . .
C12 N4 C11 106.2(3) . .
C12 N4 C13 126.1(4) . .
C11 N4 C13 127.7(3) . .
C25 N5 C27 104.5(4) . .
C25 N5 C22 127.7(4) . .
C27 N5 C22 127.8(3) . .
C25 N6 C26 104.8(4) . .
C30 N7 C28 105.5(3) . .
C30 N8 C29 106.0(3) . .
C30 N8 C31 126.8(4) . .
C29 N8 C31 127.2(4) . .
N1 C1 N2 111.9(3) . .
N1 C1 H1 124.1 . .
N2 C1 H1 124.1 . .
C3 C2 N1 110.5(3) . .
C3 C2 H2 124.7 . .
N1 C2 H2 124.7 . .
C2 C3 N2 106.4(3) . .
C2 C3 H3 126.8 . .
N2 C3 H3 126.8 . .
C9 C4 C5 119.8(3) . .
C9 C4 N2 120.7(3) . .
C5 C4 N2 119.6(3) . .
C6 C5 C4 119.3(3) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C7 122.5(3) . .
C5 C6 H6 118.7 . .
C7 C6 H6 118.7 . .
C6 C7 C8 116.8(3) . .
C7 C8 C9 121.6(3) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C4 C9 C8 120.1(3) . .
C4 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 N3 109.8(4) . .
C11 C10 H10 125.1 . .
N3 C10 H10 125.1 . .
C10 C11 N4 106.5(4) . .
C10 C11 H11 126.8 . .
N4 C11 H11 126.8 . .
N3 C12 N4 112.5(4) . .
N3 C12 H12 123.7 . .
N4 C12 H12 123.7 . .
C18 C13 C14 119.2(4) . .
C18 C13 N4 121.0(3) . .
C14 C13 N4 119.8(4) . .
C15 C14 C13 119.8(4) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 122.1(4) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C15 C16 C17 117.1(4) . .
C15 C16 C19 122.4(3) . .
C17 C16 C19 120.4(4) . .
C18 C17 C16 120.6(4) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C13 C18 C17 121.1(4) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C24 C19 C20 115.2(4) . .
C24 C19 C16 123.3(3) . .
C20 C19 C16 121.6(4) . .
C21 C20 C19 122.4(4) . .
C21 C20 H20 118.8 . .
C19 C20 H20 118.8 . .
C22 C21 C20 120.4(4) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 119.1(4) . .
C21 C22 N5 120.3(4) . .
C23 C22 N5 120.7(4) . .
C22 C23 C24 119.0(4) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
C19 C24 C23 124.0(4) . .
C19 C24 H24 118.0 . .
C23 C24 H24 118.0 . .
N6 C25 N5 113.2(4) . .
N6 C25 H25 123.4 . .
N5 C25 H25 123.4 . .
C27 C26 N6 109.9(4) . .
C27 C26 H26 125.1 . .
N6 C26 H26 125.1 . .
C26 C27 N5 107.6(4) . .
C26 C27 H27 126.2 . .
N5 C27 H27 126.2 . .
N7 C28 C29 109.7(4) . .
N7 C28 H28 125.1 . .
C29 C28 H28 125.1 . .
C28 C29 N8 106.0(4) . .
C28 C29 H29 127.0 . .
N8 C29 H29 127.0 . .
N7 C30 N8 112.8(4) . .
N7 C30 H30 123.6 . .
N8 C30 H30 123.6 . .
C32 C31 C36 118.8(4) . .
C32 C31 N8 121.6(4) . .
C36 C31 N8 119.6(4) . .
C31 C32 C33 120.9(4) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C32 C33 C34 121.9(4) . .
C32 C33 H33 119.1 . .
C34 C33 H33 119.1 . .
C35 C34 C33 116.1(3) . .
C35 C34 C34 122.2(4) . 2_565
C33 C34 C34 121.7(4) . 2_565
C36 C35 C34 122.5(4) . .
C36 C35 H35 118.8 . .
C34 C35 H35 118.8 . .
C35 C36 C31 119.8(4) . .
C35 C36 H36 120.1 . .
C31 C36 H36 120.1 . .
H1WA O1WA H1WB 109.5 . .
O5B N9B O4 115.1(13) . .
O5B N9B O3 126.8(15) . .
O4 N9B O3 117.9(14) . .
H1WC O1WB H1WD 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.081(2) .
Co1 O1 2.081(2) 2_776
Co1 O2 2.120(2) .
Co1 O2 2.120(2) 2_776
Co1 N1 2.129(3) 2_776
Co1 N1 2.129(3) .
O1 H1A 0.8500(11) .
O1 H1B 0.8498(11) .
O2 H2A 0.8499(10) .
O2 H2B 0.8500(11) .
N1 C1 1.324(4) .
N1 C2 1.372(4) .
N2 C1 1.351(4) .
N2 C3 1.366(4) .
N2 C4 1.434(4) .
N3 C12 1.304(4) .
N3 C10 1.375(5) .
N4 C12 1.353(4) .
N4 C11 1.365(4) .
N4 C13 1.428(4) .
N5 C25 1.359(4) .
N5 C27 1.370(5) .
N5 C22 1.425(4) .
N6 C25 1.305(5) .
N6 C26 1.367(5) .
N7 C30 1.307(4) .
N7 C28 1.362(5) .
N8 C30 1.344(4) .
N8 C29 1.377(4) .
N8 C31 1.428(4) .
C1 H1 0.9300 .
C2 C3 1.351(4) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.364(4) .
C4 C5 1.380(4) .
C5 C6 1.376(4) .
C5 H5 0.9300 .
C6 C7 1.381(4) .
C6 H6 0.9300 .
C7 C8 1.382(4) .
C7 C7 1.503(6) 2_675
C8 C9 1.386(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.357(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.367(5) .
C13 C14 1.383(4) .
C14 C15 1.370(5) .
C14 H14 0.9300 .
C15 C16 1.387(5) .
C15 H15 0.9300 .
C16 C17 1.396(4) .
C16 C19 1.489(5) .
C17 C18 1.378(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.371(5) .
C19 C20 1.385(5) .
C20 C21 1.381(5) .
C20 H20 0.9300 .
C21 C22 1.367(5) .
C21 H21 0.9300 .
C22 C23 1.374(5) .
C23 C24 1.380(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.345(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.368(5) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.361(5) .
C31 C36 1.389(5) .
C32 C33 1.371(5) .
C32 H32 0.9300 .
C33 C34 1.395(5) .
C33 H33 0.9300 .
C34 C35 1.385(5) .
C34 C34 1.484(7) 2_565
C35 C36 1.373(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
O3 N9B 1.253(12) .
O4 N9B 1.228(13) .
O5A N9 1.216(13) .
O1WA H1WA 0.8500 .
O1WA H1WB 0.8500 .
O5B N9B 1.171(14) .
O1WB H1WC 0.8500 .
O1WB H1WD 0.8499 .
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
C2 N1 C1 N2 0.0(4) . . . .
Co1 N1 C1 N2 179.2(2) . . . .
C3 N2 C1 N1 0.3(4) . . . .
C4 N2 C1 N1 -179.9(3) . . . .
C1 N1 C2 C3 -0.4(4) . . . .
Co1 N1 C2 C3 -179.5(2) . . . .
N1 C2 C3 N2 0.6(4) . . . .
C1 N2 C3 C2 -0.5(4) . . . .
C4 N2 C3 C2 179.7(3) . . . .
C1 N2 C4 C9 -27.0(5) . . . .
C3 N2 C4 C9 152.7(4) . . . .
C1 N2 C4 C5 153.7(3) . . . .
C3 N2 C4 C5 -26.6(5) . . . .
C9 C4 C5 C6 -0.4(6) . . . .
N2 C4 C5 C6 178.9(3) . . . .
C4 C5 C6 C7 1.4(6) . . . .
C5 C6 C7 C8 -1.4(6) . . . .
C5 C6 C7 C7 -179.3(4) . . . 2_675
C6 C7 C8 C9 0.5(6) . . . .
C7 C7 C8 C9 178.5(4) 2_675 . . .
C5 C4 C9 C8 -0.5(6) . . . .
N2 C4 C9 C8 -179.8(3) . . . .
C7 C8 C9 C4 0.5(6) . . . .
C12 N3 C10 C11 0.4(5) . . . .
N3 C10 C11 N4 -0.6(5) . . . .
C12 N4 C11 C10 0.6(4) . . . .
C13 N4 C11 C10 177.7(3) . . . .
C10 N3 C12 N4 -0.1(5) . . . .
C11 N4 C12 N3 -0.3(4) . . . .
C13 N4 C12 N3 -177.5(3) . . . .
C12 N4 C13 C18 -39.6(6) . . . .
C11 N4 C13 C18 143.8(4) . . . .
C12 N4 C13 C14 138.1(4) . . . .
C11 N4 C13 C14 -38.4(6) . . . .
C18 C13 C14 C15 -1.1(6) . . . .
N4 C13 C14 C15 -178.9(4) . . . .
C13 C14 C15 C16 1.9(6) . . . .
C14 C15 C16 C17 -1.3(6) . . . .
C14 C15 C16 C19 178.7(4) . . . .
C15 C16 C17 C18 0.0(6) . . . .
C19 C16 C17 C18 -180.0(3) . . . .
C14 C13 C18 C17 -0.2(6) . . . .
N4 C13 C18 C17 177.6(3) . . . .
C16 C17 C18 C13 0.7(6) . . . .
C15 C16 C19 C24 -173.5(4) . . . .
C17 C16 C19 C24 6.4(6) . . . .
C15 C16 C19 C20 6.5(6) . . . .
C17 C16 C19 C20 -173.5(4) . . . .
C24 C19 C20 C21 0.5(6) . . . .
C16 C19 C20 C21 -179.6(4) . . . .
C19 C20 C21 C22 -1.0(7) . . . .
C20 C21 C22 C23 0.0(6) . . . .
C20 C21 C22 N5 180.0(3) . . . .
C25 N5 C22 C21 10.8(6) . . . .
C27 N5 C22 C21 -169.7(4) . . . .
C25 N5 C22 C23 -169.3(4) . . . .
C27 N5 C22 C23 10.3(6) . . . .
C21 C22 C23 C24 1.4(6) . . . .
N5 C22 C23 C24 -178.6(3) . . . .
C20 C19 C24 C23 1.0(6) . . . .
C16 C19 C24 C23 -178.9(4) . . . .
C22 C23 C24 C19 -1.9(7) . . . .
C26 N6 C25 N5 0.3(5) . . . .
C27 N5 C25 N6 0.2(5) . . . .
C22 N5 C25 N6 179.9(3) . . . .
C25 N6 C26 C27 -0.6(5) . . . .
N6 C26 C27 N5 0.8(6) . . . .
C25 N5 C27 C26 -0.6(5) . . . .
C22 N5 C27 C26 179.7(4) . . . .
C30 N7 C28 C29 -0.7(5) . . . .
N7 C28 C29 N8 0.6(5) . . . .
C30 N8 C29 C28 -0.2(5) . . . .
C31 N8 C29 C28 -179.3(4) . . . .
C28 N7 C30 N8 0.5(5) . . . .
C29 N8 C30 N7 -0.2(5) . . . .
C31 N8 C30 N7 178.9(3) . . . .
C30 N8 C31 C32 -174.4(4) . . . .
C29 N8 C31 C32 4.5(6) . . . .
C30 N8 C31 C36 6.3(6) . . . .
C29 N8 C31 C36 -174.8(4) . . . .
C36 C31 C32 C33 0.3(6) . . . .
N8 C31 C32 C33 -179.1(4) . . . .
C31 C32 C33 C34 -0.9(6) . . . .
C32 C33 C34 C35 1.2(6) . . . .
C32 C33 C34 C34 -179.9(4) . . . 2_565
C33 C34 C35 C36 -0.7(6) . . . .
C34 C34 C35 C36 -179.7(4) 2_565 . . .
C34 C35 C36 C31 0.1(6) . . . .
C32 C31 C36 C35 0.2(6) . . . .
N8 C31 C36 C35 179.5(3) . . . .
