#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:52:55 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/54/4515454.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_4515454
loop_
_publ_author_name
'Brunet, Gabriel'
'Robeyns, Koen'
'Huynh, Racheal P. S.'
'Lin, Jian-Bin'
'Collins, Sean P.'
'Facey, Glenn A.'
'Shimizu, George K. H.'
'Woo, Tom K.'
'Murugesu, Muralee'
_publ_section_title
;
 Design Strategy for the Controlled Generation of Cationic Frameworks and
 Ensuing Anion-Exchange Capabilities.
;
_journal_issue                   3
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              3181
_journal_page_last               3188
_journal_paper_doi               10.1021/acsami.8b15946
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C57 H36 Co3 N15 O7'
_chemical_formula_sum            'C57 H36 Co3 N15 O7'
_chemical_formula_weight         1219.80
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.6264(7)
_cell_length_b                   16.6264(7)
_cell_length_c                   24.2500(13)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.3610
_cell_measurement_theta_min      1.7050
_cell_volume                     5805.5(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.814
_diffrn_reflns_theta_max         23.814
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.698
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5110
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0517
_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)+(0.0986P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3814
_reflns_number_total             5110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mm834_kr.cif
_cod_data_source_block           mm834
_cod_original_cell_volume        5805.5(6)
_cod_database_code               4515454
_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.
;
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73527(8) 0.26453(8) 0.29502(7) 0.0283(3) Uani 1 1 d . . . . .
O2 O 0.6667 0.3333 0.3119(2) 0.0151(15) Uani 1 3 d S T P A .
N11 N 0.8058(9) 0.1925(9) 0.2764(7) 0.022(3) Uani 0.531(16) 1 d D U P A 3
C12 C 0.9013(9) 0.2382(10) 0.2713(7) 0.029(4) Uani 0.531(16) 1 d D U P A 3
H12 H 0.9345 0.3042 0.2716 0.034 Uiso 0.531(16) 1 calc R U P A 3
C13 C 0.9510(9) 0.1916(9) 0.2659(7) 0.033(4) Uani 0.531(16) 1 d D U P A 3
H13 H 1.0167 0.2251 0.2622 0.040 Uiso 0.531(16) 1 calc R U P A 3
C14 C 0.9030(9) 0.0964(9) 0.2659(6) 0.029(4) Uani 0.531(16) 1 d D U P A 3
C15 C 0.8111(9) 0.0496(9) 0.2661(7) 0.030(4) Uani 0.531(16) 1 d D U P A 3
H15 H 0.7782 -0.0162 0.2632 0.036 Uiso 0.531(16) 1 calc R U P A 3
C16 C 0.7618(10) 0.0997(9) 0.2707(7) 0.029(4) Uani 0.531(16) 1 d D U P A 3
H16 H 0.6958 0.0661 0.2697 0.035 Uiso 0.531(16) 1 calc R U P A 3
C17 C 0.9558(10) 0.0472(10) 0.2595(9) 0.050(5) Uani 0.531(16) 1 d D U P A 3
N18 N 0.9029(7) -0.0497(8) 0.2614(5) 0.033(3) Uani 0.531(16) 1 d D U P A 3
N11B N 0.8048(11) 0.1925(11) 0.3022(8) 0.038(5) Uani 0.469(16) 1 d D U P A 4
C12B C 0.9005(11) 0.2372(10) 0.2986(8) 0.028(4) Uani 0.469(16) 1 d D U P A 4
H12B H 0.9339 0.3031 0.2962 0.034 Uiso 0.469(16) 1 calc R U P A 4
C13B C 0.9505(11) 0.1905(10) 0.2982(9) 0.035(4) Uani 0.469(16) 1 d D U P A 4
H13B H 1.0161 0.2231 0.3025 0.042 Uiso 0.469(16) 1 calc R U P A 4
C14B C 0.9018(11) 0.0956(10) 0.2914(9) 0.029(4) Uani 0.469(16) 1 d D U P A 4
C15B C 0.8105(11) 0.0487(11) 0.2981(8) 0.036(5) Uani 0.469(16) 1 d D U P A 4
H15B H 0.7782 -0.0169 0.3023 0.043 Uiso 0.469(16) 1 calc R U P A 4
C16B C 0.7614(11) 0.0994(12) 0.2991(8) 0.030(4) Uani 0.469(16) 1 d D U P A 4
H16B H 0.6955 0.0656 0.2974 0.035 Uiso 0.469(16) 1 calc R U P A 4
C17B C 0.9547(11) 0.0457(11) 0.2883(9) 0.028(4) Uani 0.469(16) 1 d D U P A 4
N18B N 0.9033(7) -0.0492(9) 0.3010(6) 0.026(3) Uani 0.469(16) 1 d D U P A 4
C21 C 0.3625(7) -0.1452(6) 0.6884(4) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.3118 -0.1370 0.6785 0.081 Uiso 1 1 calc R U . . .
N22 N 0.3662(5) -0.1854(5) 0.7323(3) 0.0435(18) Uani 1 1 d . . . . .
N23 N 0.4493(5) -0.1856(5) 0.7329(3) 0.0414(17) Uani 1 1 d . . . . .
C24 C 0.4932(6) -0.1449(6) 0.6879(4) 0.068(3) Uani 1 1 d . . . . .
H24 H 0.5519 -0.1365 0.6773 0.081 Uiso 1 1 calc R U . . .
N25 N 0.4414(6) -0.1152(5) 0.6573(3) 0.064(2) Uani 1 1 d . U . . .
C26 C 0.5812(7) 0.0664(9) 0.4552(4) 0.078(6) Uani 0.496(11) 1 d G U P B 1
H26 H 0.6428 0.0860 0.4433 0.094 Uiso 0.496(11) 1 calc R U P B 1
C27 C 0.5245(8) 0.0880(9) 0.4239(4) 0.059(5) Uani 0.496(11) 1 d G U P B 1
C28 C 0.4344(8) 0.0593(10) 0.4412(5) 0.086(6) Uani 0.496(11) 1 d G U P B 1
H28 H 0.3957 0.0740 0.4198 0.104 Uiso 0.496(11) 1 calc R U P B 1
C29 C 0.4011(6) 0.0090(9) 0.4898(5) 0.078(6) Uani 0.496(11) 1 d G U P B 1
H29 H 0.3395 -0.0106 0.5017 0.093 Uiso 0.496(11) 1 calc R U P B 1
C30 C 0.4578(5) -0.0126(6) 0.5211(3) 0.077(6) Uani 0.496(11) 1 d G U P B 1
C31 C 0.5479(6) 0.0161(7) 0.5038(3) 0.059(5) Uani 0.496(11) 1 d G U P B 1
C32 C 0.6046(7) -0.0054(10) 0.5351(4) 0.099(7) Uani 0.496(11) 1 d G U P B 1
H32 H 0.6662 0.0142 0.5232 0.119 Uiso 0.496(11) 1 calc R U P B 1
C33 C 0.5713(8) -0.0557(10) 0.5837(4) 0.068(5) Uani 0.496(11) 1 d G U P B 1
H33 H 0.6100 -0.0705 0.6051 0.082 Uiso 0.496(11) 1 calc R U P B 1
C34 C 0.4812(8) -0.0844(9) 0.6010(4) 0.072(6) Uani 0.496(11) 1 d G U P B 1
C35 C 0.4245(7) -0.0628(9) 0.5697(4) 0.075(6) Uani 0.496(11) 1 d G U P B 1
H35 H 0.3629 -0.0824 0.5816 0.090 Uiso 0.496(11) 1 calc R U P B 1
C26B C 0.5117(8) -0.0628(9) 0.5696(4) 0.076(6) Uani 0.504(11) 1 d G U P B 2
H26B H 0.5535 -0.0827 0.5812 0.092 Uiso 0.504(11) 1 calc R U P B 2
C27B C 0.4331(8) -0.0854(9) 0.6008(4) 0.073(6) Uani 0.504(11) 1 d G U P B 2
C28B C 0.3718(7) -0.0562(9) 0.5840(4) 0.067(5) Uani 0.504(11) 1 d G U P B 2
H28B H 0.3181 -0.0716 0.6053 0.080 Uiso 0.504(11) 1 calc R U P B 2
C29B C 0.3893(7) -0.0044(9) 0.5360(4) 0.094(6) Uani 0.504(11) 1 d G U P B 2
H29B H 0.3474 0.0155 0.5245 0.113 Uiso 0.504(11) 1 calc R U P B 2
C30B C 0.4679(6) 0.0182(6) 0.5048(3) 0.060(5) Uani 0.504(11) 1 d G U P B 2
C31B C 0.5291(6) -0.0110(6) 0.5216(3) 0.075(6) Uani 0.504(11) 1 d G U P B 2
C32B C 0.6078(7) 0.0116(10) 0.4904(5) 0.087(6) Uani 0.504(11) 1 d G U P B 2
H32B H 0.6496 -0.0084 0.5019 0.104 Uiso 0.504(11) 1 calc R U P B 2
C33B C 0.6252(8) 0.0634(10) 0.4424(5) 0.097(7) Uani 0.504(11) 1 d G U P B 2
H33B H 0.6790 0.0788 0.4211 0.116 Uiso 0.504(11) 1 calc R U P B 2
C34B C 0.5640(9) 0.0925(10) 0.4256(4) 0.067(6) Uani 0.504(11) 1 d G U P B 2
C35B C 0.4854(8) 0.0700(9) 0.4568(4) 0.080(6) Uani 0.504(11) 1 d G U P B 2
H35B H 0.4435 0.0899 0.4452 0.096 Uiso 0.504(11) 1 calc R U P B 2
C36 C 0.5717(8) 0.1457(6) 0.3713(4) 0.059(2) Uani 1 1 d . . . . .
O37 O 0.5159(4) 0.1672(4) 0.3531(3) 0.0579(19) Uani 1 1 d . . . . .
O38 O 0.6517(4) 0.1673(4) 0.3529(3) 0.0535(18) 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 N11B 163.4(6) . .
O2 Co1 O38 87.5(2) . .
N11B Co1 O38 80.8(6) . .
O2 Co1 O37 87.3(2) . 2_655
N11B Co1 O37 81.8(6) . 2_655
O38 Co1 O37 93.4(3) . 2_655
O2 Co1 N11 179.2(5) . .
O38 Co1 N11 92.8(5) . .
O37 Co1 N11 93.4(5) 2_655 .
O2 Co1 N23 90.1(2) . 5_554
N11B Co1 N23 101.3(6) . 5_554
O38 Co1 N23 89.2(3) . 5_554
O37 Co1 N23 176.3(3) 2_655 5_554
N11 Co1 N23 89.1(5) . 5_554
O2 Co1 N22 89.8(2) . 4_654
N11B Co1 N22 102.4(6) . 4_654
O38 Co1 N22 176.2(3) . 4_654
O37 Co1 N22 89.2(3) 2_655 4_654
N11 Co1 N22 89.9(4) . 4_654
N23 Co1 N22 88.1(3) 5_554 4_654
Co1 O2 Co1 116.02(10) . 3_665
Co1 O2 Co1 116.01(10) . 2_655
Co1 O2 Co1 116.01(10) 3_665 2_655
C16 N11 C12 116.0(9) . .
C16 N11 Co1 122.5(10) . .
C12 N11 Co1 121.4(10) . .
N11 C12 C13 122.8(12) . .
N11 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
C14 C13 C12 118.5(11) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
C15 C14 C13 120.9(10) . .
C15 C14 C17 120.4(11) . .
C13 C14 C17 118.4(11) . .
C14 C15 C16 119.0(11) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
N11 C16 C15 122.2(12) . .
N11 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
N18 C17 N18 125.8(12) 3_765 .
N18 C17 C14 117.8(13) 3_765 .
N18 C17 C14 115.4(12) . .
C17 N18 C17 114.0(12) 2_645 .
C16B N11B C12B 115.2(11) . .
C16B N11B Co1 122.4(12) . .
C12B N11B Co1 121.0(11) . .
N11B C12B C13B 123.2(13) . .
N11B C12B H12B 118.4 . .
C13B C12B H12B 118.4 . .
C14B C13B C12B 117.9(12) . .
C14B C13B H13B 121.1 . .
C12B C13B H13B 121.1 . .
C15B C14B C13B 120.2(11) . .
C15B C14B C17B 120.2(13) . .
C13B C14B C17B 118.3(13) . .
C14B C15B C16B 118.4(13) . .
C14B C15B H15B 120.8 . .
C16B C15B H15B 120.8 . .
N11B C16B C15B 122.8(13) . .
N11B C16B H16B 118.6 . .
C15B C16B H16B 118.6 . .
N18B C17B N18B 120.6(14) 3_765 .
N18B C17B C14B 116.2(14) 3_765 .
N18B C17B C14B 114.9(13) . .
C17B N18B C17B 109.7(13) 2_645 .
N22 C21 N25 111.2(8) . .
N22 C21 H21 124.4 . .
N25 C21 H21 124.4 . .
C21 N22 N23 108.6(8) . .
C21 N22 Co1 132.8(7) . 4_545
N23 N22 Co1 117.9(5) . 4_545
C24 N23 N22 106.9(7) . .
C24 N23 Co1 133.5(7) . 5
N22 N23 Co1 118.7(5) . 5
N23 C24 N25 110.2(8) . .
N23 C24 H24 124.9 . .
N25 C24 H24 124.9 . .
C21 N25 C24 103.0(6) . .
C21 N25 C27B 113.3(9) . .
C24 N25 C27B 141.5(9) . .
C21 N25 C34 143.8(9) . .
C24 N25 C34 111.2(9) . .
C27 C26 C31 120.0 . .
C27 C26 H26 120.0 . .
C31 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 C36 125.8(7) . .
C26 C27 C36 114.2(7) . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 C35 120.0 . .
C29 C30 C35 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 C26 120.0 . .
C30 C31 C26 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 N25 110.3(7) . .
C33 C34 N25 127.7(7) . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
C27B C26B C31B 120.0 . .
C27B C26B H26B 120.0 . .
C31B C26B H26B 120.0 . .
C28B C27B C26B 120.0 . .
C28B C27B N25 126.5(7) . .
C26B C27B N25 111.0(7) . .
C27B C28B C29B 120.0 . .
C27B C28B H28B 120.0 . .
C29B C28B H28B 120.0 . .
C30B C29B C28B 120.0 . .
C30B C29B H29B 120.0 . .
C28B C29B H29B 120.0 . .
C29B C30B C31B 120.0 . .
C29B C30B C35B 120.0 . .
C31B C30B C35B 120.0 . .
C32B C31B C30B 120.0 . .
C32B C31B C26B 120.0 . .
C30B C31B C26B 120.0 . .
C31B C32B C33B 120.0 . .
C31B C32B H32B 120.0 . .
C33B C32B H32B 120.0 . .
C32B C33B C34B 120.0 . .
C32B C33B H33B 120.0 . .
C34B C33B H33B 120.0 . .
C35B C34B C33B 120.0 . .
C35B C34B C36 114.4(8) . .
C33B C34B C36 125.5(8) . .
C34B C35B C30B 120.0 . .
C34B C35B H35B 120.0 . .
C30B C35B H35B 120.0 . .
O37 C36 O38 128.9(8) . .
O37 C36 C27 104.6(9) . .
O38 C36 C27 126.5(9) . .
O37 C36 C34B 127.5(10) . .
O38 C36 C34B 103.5(9) . .
C36 O37 Co1 131.9(6) . 3_665
C36 O38 Co1 131.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0203(13) .
Co1 N11B 2.045(13) .
Co1 O38 2.066(6) .
Co1 O37 2.075(6) 2_655
Co1 N11 2.102(10) .
Co1 N23 2.141(7) 5_554
Co1 N22 2.164(7) 4_654
O2 Co1 2.0203(13) 3_665
O2 Co1 2.0203(13) 2_655
N11 C16 1.343(15) .
N11 C12 1.382(15) .
C12 C13 1.392(15) .
C12 H12 0.9500 .
C13 C14 1.372(15) .
C13 H13 0.9500 .
C14 C15 1.323(15) .
C14 C17 1.477(12) .
C15 C16 1.436(15) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 N18 1.322(17) 3_765
C17 N18 1.397(14) .
N18 C17 1.322(17) 2_645
N11B C16B 1.344(16) .
N11B C12B 1.383(16) .
C12B C13B 1.393(15) .
C12B H12B 0.9500 .
C13B C14B 1.377(16) .
C13B H13B 0.9500 .
C14B C15B 1.325(16) .
C14B C17B 1.481(12) .
C15B C16B 1.437(15) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C17B N18B 1.37(2) 3_765
C17B N18B 1.403(15) .
N18B C17B 1.37(2) 2_645
C21 N22 1.275(11) .
C21 N25 1.373(13) .
C21 H21 0.9500 .
N22 N23 1.384(9) .
N22 Co1 2.164(7) 4_545
N23 C24 1.298(10) .
N23 Co1 2.141(7) 5
C24 N25 1.400(13) .
C24 H24 0.9500 .
N25 C27B 1.486(11) .
N25 C34 1.491(11) .
C26 C27 1.3900 .
C26 C31 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 C36 1.554(12) .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C35 H35 0.9500 .
C26B C27B 1.3900 .
C26B C31B 1.3900 .
C26B H26B 0.9500 .
C27B C28B 1.3900 .
C28B C29B 1.3900 .
C28B H28B 0.9500 .
C29B C30B 1.3900 .
C29B H29B 0.9500 .
C30B C31B 1.3900 .
C30B C35B 1.3900 .
C31B C32B 1.3900 .
C32B C33B 1.3900 .
C32B H32B 0.9500 .
C33B C34B 1.3900 .
C33B H33B 0.9500 .
C34B C35B 1.3900 .
C34B C36 1.556(12) .
C35B H35B 0.9500 .
C36 O37 1.229(12) .
C36 O38 1.273(12) .
O37 Co1 2.075(6) 3_665
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
C16 N11 C12 C13 -6(2) . .
Co1 N11 C12 C13 171.7(12) . .
N11 C12 C13 C14 0(2) . .
C12 C13 C14 C15 6(2) . .
C12 C13 C14 C17 179.3(14) . .
C13 C14 C15 C16 -5(2) . .
C17 C14 C15 C16 -178.1(14) . .
C12 N11 C16 C15 7(2) . .
Co1 N11 C16 C15 -170.6(11) . .
C14 C15 C16 N11 -2(2) . .
C15 C14 C17 N18 -177.8(16) . 3_765
C13 C14 C17 N18 9(2) . 3_765
C15 C14 C17 N18 -8(2) . .
C13 C14 C17 N18 178.2(15) . .
N18 C17 N18 C17 -7(4) 3_765 2_645
C14 C17 N18 C17 -175.5(8) . 2_645
C16B N11B C12B C13B -7(3) . .
Co1 N11B C12B C13B -174.0(14) . .
N11B C12B C13B C14B 12(3) . .
C12B C13B C14B C15B -16(3) . .
C12B C13B C14B C17B 177.2(17) . .
C13B C14B C15B C16B 15(3) . .
C17B C14B C15B C16B -177.9(17) . .
C12B N11B C16B C15B 7(3) . .
Co1 N11B C16B C15B 173.2(14) . .
C14B C15B C16B N11B -11(3) . .
C15B C14B C17B N18B -157.5(19) . 3_765
C13B C14B C17B N18B 10(3) . 3_765
C15B C14B C17B N18B -9(3) . .
C13B C14B C17B N18B 158.3(18) . .
N18B C17B N18B C17B -43(3) 3_765 2_645
C14B C17B N18B C17B 170.3(11) . 2_645
N25 C21 N22 N23 -0.7(11) . .
N25 C21 N22 Co1 -170.9(6) . 4_545
C21 N22 N23 C24 -0.4(10) . .
Co1 N22 N23 C24 171.4(6) 4_545 .
C21 N22 N23 Co1 -171.5(6) . 5
Co1 N22 N23 Co1 0.4(8) 4_545 5
N22 N23 C24 N25 1.3(10) . .
Co1 N23 C24 N25 170.5(6) 5 .
N22 C21 N25 C24 1.4(11) . .
N22 C21 N25 C27B 168.2(9) . .
N22 C21 N25 C34 161.8(13) . .
N23 C24 N25 C21 -1.6(11) . .
N23 C24 N25 C27B -162.0(13) . .
N23 C24 N25 C34 -169.4(9) . .
C31 C26 C27 C28 0.0 . .
C31 C26 C27 C36 179.0(10) . .
C26 C27 C28 C29 0.0 . .
C36 C27 C28 C29 -178.9(11) . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C28 C29 C30 C35 180.0 . .
C29 C30 C31 C32 180.0 . .
C35 C30 C31 C32 0.0 . .
C29 C30 C31 C26 0.0 . .
C35 C30 C31 C26 180.0 . .
C27 C26 C31 C32 180.0 . .
C27 C26 C31 C30 0.0 . .
C30 C31 C32 C33 0.0 . .
C26 C31 C32 C33 180.0 . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C32 C33 C34 N25 -162.1(11) . .
C21 N25 C34 C35 15.4(17) . .
C24 N25 C34 C35 174.8(7) . .
C21 N25 C34 C33 178.8(11) . .
C24 N25 C34 C33 -21.7(13) . .
C33 C34 C35 C30 0.0 . .
N25 C34 C35 C30 164.9(9) . .
C31 C30 C35 C34 0.0 . .
C29 C30 C35 C34 180.0 . .
C31B C26B C27B C28B 0.0 . .
C31B C26B C27B N25 -163.2(10) . .
C21 N25 C27B C28B 23.0(13) . .
C24 N25 C27B C28B -177.9(10) . .
C21 N25 C27B C26B -175.2(7) . .
C24 N25 C27B C26B -16.1(16) . .
C26B C27B C28B C29B 0.0 . .
N25 C27B C28B C29B 160.4(11) . .
C27B C28B C29B C30B 0.0 . .
C28B C29B C30B C31B 0.0 . .
C28B C29B C30B C35B 180.0 . .
C29B C30B C31B C32B 180.0 . .
C35B C30B C31B C32B 0.0 . .
C29B C30B C31B C26B 0.0 . .
C35B C30B C31B C26B 180.0 . .
C27B C26B C31B C32B 180.0 . .
C27B C26B C31B C30B 0.0 . .
C30B C31B C32B C33B 0.0 . .
C26B C31B C32B C33B 180.0 . .
C31B C32B C33B C34B 0.0 . .
C32B C33B C34B C35B 0.0 . .
C32B C33B C34B C36 -176.3(12) . .
C33B C34B C35B C30B 0.0 . .
C36 C34B C35B C30B 176.7(10) . .
C29B C30B C35B C34B 180.0 . .
C31B C30B C35B C34B 0.0 . .
C28 C27 C36 O37 6.9(13) . .
C26 C27 C36 O37 -172.1(6) . .
C28 C27 C36 O38 -175.0(9) . .
C26 C27 C36 O38 6.0(13) . .
C35B C34B C36 O37 -1.8(14) . .
C33B C34B C36 O37 174.7(9) . .
C35B C34B C36 O38 173.4(6) . .
C33B C34B C36 O38 -10.1(12) . .
O38 C36 O37 Co1 -12.8(16) . 3_665
C27 C36 O37 Co1 165.3(7) . 3_665
C34B C36 O37 Co1 161.3(9) . 3_665
O37 C36 O38 Co1 12.6(16) . .
C27 C36 O38 Co1 -165.0(8) . .
C34B C36 O38 Co1 -162.5(7) . .
