#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:53:14 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/54/4515455.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_4515455
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, Cl O4'
_chemical_formula_sum            'C57 H36 Cl Co3 N15 O11'
_chemical_formula_weight         1319.25
_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                   16.6138(8)
_cell_length_b                   16.6138(8)
_cell_length_c                   24.2258(12)
_cell_measurement_reflns_used    7662
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      55.077
_cell_measurement_theta_min      4.394
_cell_volume                     5790.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0578
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25592
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.669
_diffrn_reflns_theta_min         1.415
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_description       block
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     358
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0587
_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)+(0.0965P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4886
_reflns_number_total             7121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mm848_kr.cif
_cod_data_source_block           mm848
_cod_original_cell_volume        5790.9(6)
_cod_database_code               4515455
_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   0.875
_shelx_estimated_absorpt_t_max   0.982
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 0.73470(7) 0.26441(7) 0.29431(6) 0.0531(3) Uani 1 1 d . . . . .
O2 O 0.6667 0.3333 0.3115(2) 0.0461(16) Uani 1 3 d S T P A .
N11 N 0.8073(8) 0.1921(8) 0.2727(6) 0.033(3) Uani 0.490(16) 1 d D U P A 3
C12 C 0.9026(9) 0.2378(10) 0.2700(8) 0.056(4) Uani 0.490(16) 1 d D U P A 3
H12 H 0.9360 0.3036 0.2735 0.067 Uiso 0.490(16) 1 calc R U P A 3
C13 C 0.9485(8) 0.1945(8) 0.2627(7) 0.051(4) Uani 0.490(16) 1 d D U P A 3
H13 H 1.0138 0.2301 0.2577 0.061 Uiso 0.490(16) 1 calc R U P A 3
C14 C 0.9056(8) 0.0967(8) 0.2621(8) 0.050(4) Uani 0.490(16) 1 d D U P A 3
C15 C 0.8092(8) 0.0499(8) 0.2635(7) 0.047(4) Uani 0.490(16) 1 d D U P A 3
H15 H 0.7752 -0.0160 0.2610 0.056 Uiso 0.490(16) 1 calc R U P A 3
C16 C 0.7647(9) 0.0972(9) 0.2683(7) 0.046(4) Uani 0.490(16) 1 d D U P A 3
H16 H 0.6987 0.0630 0.2687 0.055 Uiso 0.490(16) 1 calc R U P A 3
C17 C 0.9558(9) 0.0427(8) 0.2589(7) 0.044(4) Uani 0.490(16) 1 d D U P A 3
N18 N 0.9049(7) -0.0454(7) 0.2601(6) 0.043(3) Uani 0.490(16) 1 d D U P A 3
N11B N 0.7994(10) 0.1865(10) 0.2951(8) 0.063(5) Uani 0.510(16) 1 d D U P A 4
C12B C 0.8944(10) 0.2366(10) 0.2980(7) 0.059(4) Uani 0.510(16) 1 d D U P A 4
H12B H 0.9248 0.3025 0.3001 0.071 Uiso 0.510(16) 1 calc R U P A 4
C13B C 0.9434(8) 0.1957(8) 0.2979(7) 0.049(4) Uani 0.510(16) 1 d D U P A 4
H13B H 1.0086 0.2327 0.3032 0.059 Uiso 0.510(16) 1 calc R U P A 4
C14B C 0.9048(9) 0.0988(9) 0.2903(8) 0.049(4) Uani 0.510(16) 1 d D U P A 4
C15B C 0.8084(7) 0.0457(9) 0.2978(7) 0.052(4) Uani 0.510(16) 1 d D U P A 4
H15B H 0.7775 -0.0200 0.3019 0.062 Uiso 0.510(16) 1 calc R U P A 4
C16B C 0.7627(10) 0.0922(10) 0.2988(8) 0.057(4) Uani 0.510(16) 1 d D U P A 4
H16B H 0.6971 0.0560 0.3025 0.068 Uiso 0.510(16) 1 calc R U P A 4
C17B C 0.9562(8) 0.0454(8) 0.2878(8) 0.036(3) Uani 0.510(16) 1 d D U P A 4
N18B N 0.9058(6) -0.0416(7) 0.2955(7) 0.044(3) Uani 0.510(16) 1 d D U P A 4
C21 C 0.3591(8) -0.1464(6) 0.6842(4) 0.100(3) Uani 1 1 d . . . . .
H21 H 0.3089 -0.1383 0.6729 0.120 Uiso 1 1 calc R U . . .
N22 N 0.3611(4) -0.1882(4) 0.7313(3) 0.0640(16) Uani 1 1 d . . . . .
N23 N 0.4497(4) -0.1871(4) 0.7318(3) 0.0708(18) Uani 1 1 d . . . . .
C24 C 0.4945(7) -0.1455(6) 0.6846(4) 0.093(3) Uani 1 1 d . . . . .
H24 H 0.5531 -0.1366 0.6733 0.111 Uiso 1 1 calc R U . . .
N25 N 0.4390(6) -0.1174(5) 0.6549(3) 0.096(2) Uani 1 1 d . . . . .
C51 C 0.5820(6) 0.0680(8) 0.4539(4) 0.109(6) Uani 0.502(10) 1 d G U P B 1
H51 H 0.6444 0.0899 0.4428 0.131 Uiso 0.502(10) 1 calc R U P B 1
C52 C 0.5243(8) 0.0874(8) 0.4219(4) 0.078(5) Uani 0.502(10) 1 d G U P B 1
C53 C 0.4329(7) 0.0552(9) 0.4381(4) 0.118(7) Uani 0.502(10) 1 d G U P B 1
H53 H 0.3935 0.0685 0.4162 0.141 Uiso 0.502(10) 1 calc R U P B 1
C54 C 0.3993(6) 0.0037(9) 0.4863(4) 0.101(6) Uani 0.502(10) 1 d G U P B 1
H54 H 0.3368 -0.0182 0.4974 0.122 Uiso 0.502(10) 1 calc R U P B 1
C55 C 0.4569(5) -0.0156(6) 0.5184(3) 0.091(5) Uani 0.502(10) 1 d G U P B 1
C56 C 0.5483(5) 0.0165(6) 0.5022(3) 0.075(4) Uani 0.502(10) 1 d G U P B 1
C57 C 0.6059(6) -0.0029(9) 0.5342(4) 0.141(8) Uani 0.502(10) 1 d G U P B 1
H57 H 0.6684 0.0191 0.5231 0.169 Uiso 0.502(10) 1 calc R U P B 1
C58 C 0.5722(8) -0.0544(9) 0.5824(4) 0.106(6) Uani 0.502(10) 1 d G U P B 1
H58 H 0.6117 -0.0676 0.6043 0.127 Uiso 0.502(10) 1 calc R U P B 1
C59 C 0.4809(8) -0.0865(8) 0.5986(4) 0.095(6) Uani 0.502(10) 1 d G U P B 1
C60 C 0.4232(6) -0.0671(8) 0.5666(4) 0.100(6) Uani 0.502(10) 1 d G U P B 1
H60 H 0.3608 -0.0891 0.5777 0.120 Uiso 0.502(10) 1 calc R U P B 1
C51B C 0.5069(8) -0.0693(8) 0.5664(4) 0.104(6) Uani 0.498(10) 1 d G U P B 2
H51B H 0.5459 -0.0935 0.5766 0.124 Uiso 0.498(10) 1 calc R U P B 2
C52B C 0.4331(8) -0.0840(8) 0.6002(4) 0.096(6) Uani 0.498(10) 1 d G U P B 2
C53B C 0.3762(8) -0.0485(9) 0.5853(4) 0.101(6) Uani 0.498(10) 1 d G U P B 2
H53B H 0.3257 -0.0586 0.6084 0.121 Uiso 0.498(10) 1 calc R U P B 2
C54B C 0.3929(7) 0.0016(9) 0.5366(4) 0.133(7) Uani 0.498(10) 1 d G U P B 2
H54B H 0.3540 0.0259 0.5264 0.159 Uiso 0.498(10) 1 calc R U P B 2
C55B C 0.4667(6) 0.0163(6) 0.5028(3) 0.083(5) Uani 0.498(10) 1 d G U P B 2
C56B C 0.5237(6) -0.0191(6) 0.5177(3) 0.090(5) Uani 0.498(10) 1 d G U P B 2
C57B C 0.5974(7) -0.0044(9) 0.4840(5) 0.111(6) Uani 0.498(10) 1 d G U P B 2
H57B H 0.6364 -0.0287 0.4941 0.134 Uiso 0.498(10) 1 calc R U P B 2
C58B C 0.6142(8) 0.0457(10) 0.4352(4) 0.124(7) Uani 0.498(10) 1 d G U P B 2
H58B H 0.6646 0.0558 0.4122 0.149 Uiso 0.498(10) 1 calc R U P B 2
C59B C 0.5572(9) 0.0812(10) 0.4203(4) 0.103(7) Uani 0.498(10) 1 d G U P B 2
C60B C 0.4834(9) 0.0665(9) 0.4541(4) 0.107(6) Uani 0.498(10) 1 d G U P B 2
H60B H 0.4445 0.0907 0.4439 0.129 Uiso 0.498(10) 1 calc R U P B 2
C36 C 0.5764(9) 0.1433(7) 0.3702(4) 0.093(3) Uani 1 1 d . . . . .
O37 O 0.5191(4) 0.1673(4) 0.3522(3) 0.0874(19) Uani 1 1 d . . . . .
O38 O 0.6498(5) 0.1645(4) 0.3510(3) 0.0893(18) Uani 1 1 d . . . . .
Cl51 Cl 0.3333 0.6667 0.5381(15) 0.85(4) Uani 1 3 d GS TU P . .
O52 O 0.269(3) 0.581(3) 0.512(3) 0.84(6) Uani 0.3333 1 d G U P . .
O53 O 0.312(4) 0.737(3) 0.522(3) 0.99(7) Uani 0.3333 1 d G U P . .
O54 O 0.325(4) 0.653(5) 0.5967(16) 0.40(2) Uani 0.3333 1 d G U P . .
O55 O 0.4253(14) 0.692(3) 0.520(2) 0.61(4) Uani 0.3333 1 d G U P . .
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'
Cl Cl 0.1484 0.1585 '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 167.2(6) . .
O2 Co1 O38 88.2(2) . .
N11B Co1 O38 81.4(5) . .
O2 Co1 O37 86.0(2) . 2_655
N11B Co1 O37 87.7(5) . 2_655
O38 Co1 O37 95.4(2) . 2_655
O2 Co1 N22 90.93(19) . 4_654
N11B Co1 N22 100.1(5) . 4_654
O38 Co1 N22 174.9(3) . 4_654
O37 Co1 N22 89.5(2) 2_655 4_654
O2 Co1 N23 90.8(2) . 5_554
N11B Co1 N23 96.3(5) . 5_554
O38 Co1 N23 88.8(3) . 5_554
O37 Co1 N23 174.6(3) 2_655 5_554
N22 Co1 N23 86.2(3) 4_654 5_554
O2 Co1 N11 177.8(5) . .
O38 Co1 N11 93.5(4) . .
O37 Co1 N11 95.3(4) 2_655 .
N22 Co1 N11 87.3(4) 4_654 .
N23 Co1 N11 87.9(4) 5_554 .
Co1 O2 Co1 115.85(11) 3_665 2_655
Co1 O2 Co1 115.84(11) 3_665 .
Co1 O2 Co1 115.84(11) 2_655 .
C12 N11 C16 115.0(9) . .
C12 N11 Co1 121.1(8) . .
C16 N11 Co1 123.3(8) . .
C13 C12 N11 122.3(12) . .
C13 C12 H12 118.8 . .
N11 C12 H12 118.8 . .
C12 C13 C14 122.9(11) . .
C12 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C15 C14 C13 115.0(8) . .
C15 C14 C17 119.7(10) . .
C13 C14 C17 125.3(10) . .
C16 C15 C14 119.9(10) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 N11 124.6(11) . .
C15 C16 H16 117.7 . .
N11 C16 H16 117.7 . .
N18 C17 N18 129.0(11) . 3_765
N18 C17 C14 115.9(10) . .
N18 C17 C14 114.8(10) 3_765 .
C17 N18 C17 110.9(11) . 2_645
C12B N11B C16B 114.3(11) . .
C12B N11B Co1 115.1(10) . .
C16B N11B Co1 130.3(10) . .
C13B C12B N11B 121.1(12) . .
C13B C12B H12B 119.5 . .
N11B C12B H12B 119.5 . .
C12B C13B C14B 123.5(11) . .
C12B C13B H13B 118.3 . .
C14B C13B H13B 118.3 . .
C15B C14B C13B 115.1(9) . .
C15B C14B C17B 116.1(10) . .
C13B C14B C17B 127.4(10) . .
C16B C15B C14B 116.2(11) . .
C16B C15B H15B 121.9 . .
C14B C15B H15B 121.9 . .
C15B C16B N11B 127.4(12) . .
C15B C16B H16B 116.3 . .
N11B C16B H16B 116.3 . .
N18B C17B N18B 123.4(11) . 3_765
N18B C17B C14B 114.7(9) . .
N18B C17B C14B 118.3(11) 3_765 .
C17B N18B C17B 112.7(10) . 2_645
N22 C21 N25 110.7(8) . .
N22 C21 H21 124.6 . .
N25 C21 H21 124.6 . .
C21 N22 N23 106.6(7) . .
C21 N22 Co1 135.7(6) . 4_545
N23 N22 Co1 117.1(4) . 4_545
C24 N23 N22 107.1(7) . .
C24 N23 Co1 134.4(6) . 5
N22 N23 Co1 117.7(4) . 5
N23 C24 N25 108.4(8) . .
N23 C24 H24 125.8 . .
N25 C24 H24 125.8 . .
C21 N25 C24 107.2(6) . .
C21 N25 C52B 111.7(8) . .
C24 N25 C52B 139.8(9) . .
C21 N25 C59 142.9(8) . .
C24 N25 C59 107.9(8) . .
C52 C51 C56 120.0 . .
C52 C51 H51 120.0 . .
C56 C51 H51 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 C36 110.4(7) . .
C53 C52 C36 129.6(7) . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 H54 120.0 . .
C53 C54 H54 120.0 . .
C54 C55 C56 120.0 . .
C54 C55 C60 120.0 . .
C56 C55 C60 120.0 . .
C57 C56 C55 120.0 . .
C57 C56 C51 120.0 . .
C55 C56 C51 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C58 C59 C60 120.0 . .
C58 C59 N25 128.2(7) . .
C60 C59 N25 109.3(7) . .
C59 C60 C55 120.0 . .
C59 C60 H60 120.0 . .
C55 C60 H60 120.0 . .
C52B C51B C56B 120.0 . .
C52B C51B H51B 120.0 . .
C56B C51B H51B 120.0 . .
C53B C52B C51B 120.0 . .
C53B C52B N25 125.9(7) . .
C51B C52B N25 112.4(7) . .
C52B C53B C54B 120.0 . .
C52B C53B H53B 120.0 . .
C54B C53B H53B 120.0 . .
C55B C54B C53B 120.0 . .
C55B C54B H54B 120.0 . .
C53B C54B H54B 120.0 . .
C56B C55B C54B 120.0 . .
C56B C55B C60B 120.0 . .
C54B C55B C60B 120.0 . .
C57B C56B C55B 120.0 . .
C57B C56B C51B 120.0 . .
C55B C56B C51B 120.0 . .
C56B C57B C58B 120.0 . .
C56B C57B H57B 120.0 . .
C58B C57B H57B 120.0 . .
C59B C58B C57B 120.0 . .
C59B C58B H58B 120.0 . .
C57B C58B H58B 120.0 . .
C60B C59B C58B 120.0 . .
C60B C59B C36 117.2(8) . .
C58B C59B C36 122.6(8) . .
C59B C60B C55B 120.0 . .
C59B C60B H60B 120.0 . .
C55B C60B H60B 120.0 . .
O38 C36 O37 126.2(8) . .
O38 C36 C59B 110.6(9) . .
O37 C36 C59B 123.2(10) . .
O38 C36 C52 133.2(9) . .
O37 C36 C52 100.6(9) . .
C36 O37 Co1 133.3(6) . 3_665
C36 O38 Co1 133.4(6) . .
O52 Cl51 O52 102(3) 2_665 .
O52 Cl51 O52 101.7(6) 2_665 3_565
O52 Cl51 O52 102(3) . 3_565
O52 Cl51 O54 121(3) 2_665 3_565
O52 Cl51 O54 119(4) . 3_565
O52 Cl51 O54 109(3) 3_565 3_565
O52 Cl51 O54 109(3) 2_665 2_665
O52 Cl51 O54 121(5) . 2_665
O52 Cl51 O54 119(3) 3_565 2_665
O54 Cl51 O54 14(4) 3_565 2_665
O52 Cl51 O55 106(3) 2_665 3_565
O52 Cl51 O55 9.2(5) . 3_565
O52 Cl51 O55 108.6(16) 3_565 3_565
O54 Cl51 O55 110(4) 3_565 3_565
O54 Cl51 O55 112(4) 2_665 3_565
O52 Cl51 O54 119.0(8) 2_665 .
O52 Cl51 O54 108.60(5) . .
O52 Cl51 O54 121.2(11) 3_565 .
O54 Cl51 O54 14(4) 3_565 .
O54 Cl51 O54 14(5) 2_665 .
O55 Cl51 O54 99.6(6) 3_565 .
O52 Cl51 O53 108.6(16) 2_665 2_665
O52 Cl51 O53 11.0(6) . 2_665
O52 Cl51 O53 108(2) 3_565 2_665
O54 Cl51 O53 108(4) 3_565 2_665
O54 Cl51 O53 110(4) 2_665 2_665
O55 Cl51 O53 3.0(14) 3_565 2_665
O54 Cl51 O53 97.6(8) . 2_665
O52 Cl51 O53 108(2) 2_665 .
O52 Cl51 O53 108.6 . .
O52 Cl51 O53 11.0(15) 3_565 .
O54 Cl51 O53 98(4) 3_565 .
O54 Cl51 O53 108(3) 2_665 .
O55 Cl51 O53 114(3) 3_565 .
O54 Cl51 O53 110.3 . .
O53 Cl51 O53 113(3) 2_665 .
O52 Cl51 O53 11.0(12) 2_665 3_565
O52 Cl51 O53 108(2) . 3_565
O52 Cl51 O53 108.6(18) 3_565 3_565
O54 Cl51 O53 110(3) 3_565 3_565
O54 Cl51 O53 98(4) 2_665 3_565
O55 Cl51 O53 110(2) 3_565 3_565
O54 Cl51 O53 108.1(8) . 3_565
O53 Cl51 O53 113.2(8) 2_665 3_565
O53 Cl51 O53 113(3) . 3_565
O52 Cl51 O55 9.2(14) 2_665 .
O52 Cl51 O55 108.6 . .
O52 Cl51 O55 106(2) 3_565 .
O54 Cl51 O55 112(3) 3_565 .
O54 Cl51 O55 100(4) 2_665 .
O55 Cl51 O55 111(3) 3_565 .
O54 Cl51 O55 110.3 . .
O53 Cl51 O55 114(3) 2_665 .
O53 Cl51 O55 110.3 . .
O53 Cl51 O55 3(2) 3_565 .
O52 Cl51 O55 109(2) 2_665 2_665
O52 Cl51 O55 106(3) . 2_665
O52 Cl51 O55 9.2(18) 3_565 2_665
O54 Cl51 O55 100(4) 3_565 2_665
O54 Cl51 O55 110(3) 2_665 2_665
O55 Cl51 O55 111.5(7) 3_565 2_665
O54 Cl51 O55 112.0(9) . 2_665
O53 Cl51 O55 110.3(16) 2_665 2_665
O53 Cl51 O55 3(3) . 2_665
O53 Cl51 O55 114(2) 3_565 2_665
O55 Cl51 O55 111(4) . 2_665
O55 O52 O53 14(8) 3_565 2_665
O55 O52 Cl51 86(10) 3_565 .
O53 O52 Cl51 85(10) 2_665 .
O55 O53 O52 46(10) 2_665 3_565
O55 O53 Cl51 89(10) 2_665 .
O52 O53 Cl51 84(10) 3_565 .
O54 O54 O54 60.00(10) 2_665 3_565
O54 O54 Cl51 83.2(10) 2_665 .
O54 O54 Cl51 83.2(9) 3_565 .
O53 O55 O52 120(10) 3_565 2_665
O53 O55 Cl51 88(10) 3_565 .
O52 O55 Cl51 84(10) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0141(14) .
Co1 N11B 2.055(13) .
Co1 O38 2.071(7) .
Co1 O37 2.088(6) 2_655
Co1 N22 2.120(6) 4_654
Co1 N23 2.122(7) 5_554
Co1 N11 2.150(10) .
O2 Co1 2.0140(14) 3_665
O2 Co1 2.0140(14) 2_655
N11 C12 1.372(14) .
N11 C16 1.372(13) .
C12 C13 1.296(13) .
C12 H12 0.9500 .
C13 C14 1.410(13) .
C13 H13 0.9500 .
C14 C15 1.387(13) .
C14 C17 1.503(11) .
C15 C16 1.327(12) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 N18 1.272(12) .
C17 N18 1.354(15) 3_765
N18 C17 1.354(15) 2_645
N11B C12B 1.369(14) .
N11B C16B 1.371(14) .
C12B C13B 1.295(13) .
C12B H12B 0.9500 .
C13B C14B 1.416(14) .
C13B H13B 0.9500 .
C14B C15B 1.402(14) .
C14B C17B 1.509(10) .
C15B C16B 1.326(12) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C17B N18B 1.272(12) .
C17B N18B 1.399(14) 3_765
N18B C17B 1.399(14) 2_645
C21 N22 1.343(9) .
C21 N25 1.364(13) .
C21 H21 0.9500 .
N22 N23 1.463(9) .
N22 Co1 2.120(6) 4_545
N23 C24 1.350(9) .
N23 Co1 2.122(7) 5
C24 N25 1.421(12) .
C24 H24 0.9500 .
N25 C52B 1.457(10) .
N25 C59 1.499(11) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C51 H51 0.9500 .
C52 C53 1.3900 .
C52 C36 1.541(12) .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
C57 H57 0.9500 .
C58 C59 1.3900 .
C58 H58 0.9500 .
C59 C60 1.3900 .
C60 H60 0.9500 .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C51B H51B 0.9500 .
C52B C53B 1.3900 .
C53B C54B 1.3900 .
C53B H53B 0.9500 .
C54B C55B 1.3900 .
C54B H54B 0.9500 .
C55B C56B 1.3900 .
C55B C60B 1.3900 .
C56B C57B 1.3900 .
C57B C58B 1.3900 .
C57B H57B 0.9500 .
C58B C59B 1.3900 .
C58B H58B 0.9500 .
C59B C60B 1.3900 .
C59B C36 1.520(11) .
C60B H60B 0.9500 .
C36 O38 1.183(11) .
C36 O37 1.279(11) .
O37 Co1 2.088(6) 3_665
Cl51 O52 1.43(5) 2_665
Cl51 O52 1.4296 .
Cl51 O52 1.43(7) 3_565
Cl51 O54 1.434(15) 3_565
Cl51 O54 1.434(15) 2_665
Cl51 O55 1.43(5) 3_565
Cl51 O54 1.4336 .
Cl51 O53 1.43(6) 2_665
Cl51 O53 1.4336 .
Cl51 O53 1.43(4) 3_565
Cl51 O55 1.4336 .
Cl51 O55 1.43(4) 2_665
O52 O55 0.229(14) 3_565
O52 O53 0.27(2) 2_665
O53 O55 0.08(7) 2_665
O53 O52 0.27(3) 3_565
O54 O54 0.34(12) 2_665
O54 O54 0.34(11) 3_565
O55 O53 0.08(6) 3_565
O55 O52 0.23(3) 2_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 1(2) . .
Co1 N11 C12 C13 172.6(14) . .
N11 C12 C13 C14 -6(3) . .
C12 C13 C14 C15 7(2) . .
C12 C13 C14 C17 -174.3(16) . .
C13 C14 C15 C16 -4(2) . .
C17 C14 C15 C16 177.6(15) . .
C14 C15 C16 N11 -1(3) . .
C12 N11 C16 C15 2(2) . .
Co1 N11 C16 C15 -169.1(13) . .
C15 C14 C17 N18 -3(2) . .
C13 C14 C17 N18 178.3(16) . .
C15 C14 C17 N18 -177.3(15) . 3_765
C13 C14 C17 N18 4(2) . 3_765
N18 C17 N18 C17 -5(3) 3_765 2_645
C14 C17 N18 C17 -177.9(9) . 2_645
C16B N11B C12B C13B 7(3) . .
Co1 N11B C12B C13B -178.9(14) . .
N11B C12B C13B C14B 5(3) . .
C12B C13B C14B C15B -17(3) . .
C12B C13B C14B C17B 177.9(17) . .
C13B C14B C15B C16B 14(2) . .
C17B C14B C15B C16B -178.5(15) . .
C14B C15B C16B N11B -2(3) . .
C12B N11B C16B C15B -9(3) . .
Co1 N11B C16B C15B 178.3(14) . .
C15B C14B C17B N18B -3(2) . .
C13B C14B C17B N18B 162.0(17) . .
C15B C14B C17B N18B -162.9(15) . 3_765
C13B C14B C17B N18B 3(3) . 3_765
N18B C17B N18B C17B -27(3) 3_765 2_645
C14B C17B N18B C17B 174.5(9) . 2_645
N25 C21 N22 N23 -0.9(10) . .
N25 C21 N22 Co1 -171.3(6) . 4_545
C21 N22 N23 C24 -0.7(9) . .
Co1 N22 N23 C24 171.8(5) 4_545 .
C21 N22 N23 Co1 -171.3(6) . 5
Co1 N22 N23 Co1 1.1(7) 4_545 5
N22 N23 C24 N25 1.9(9) . .
Co1 N23 C24 N25 170.3(6) 5 .
N22 C21 N25 C24 2.0(11) . .
N22 C21 N25 C52B 171.8(9) . .
N22 C21 N25 C59 162.8(12) . .
N23 C24 N25 C21 -2.4(10) . .
N23 C24 N25 C52B -167.6(12) . .
N23 C24 N25 C59 -170.4(8) . .
C56 C51 C52 C53 0.0 . .
C56 C51 C52 C36 -178.9(9) . .
C51 C52 C53 C54 0.0 . .
C36 C52 C53 C54 178.6(11) . .
C52 C53 C54 C55 0.0 . .
C53 C54 C55 C56 0.0 . .
C53 C54 C55 C60 180.0 . .
C54 C55 C56 C57 180.0 . .
C60 C55 C56 C57 0.0 . .
C54 C55 C56 C51 0.0 . .
C60 C55 C56 C51 180.0 . .
C52 C51 C56 C57 180.0 . .
C52 C51 C56 C55 0.0 . .
C55 C56 C57 C58 0.0 . .
C51 C56 C57 C58 180.0 . .
C56 C57 C58 C59 0.0 . .
C57 C58 C59 C60 0.0 . .
C57 C58 C59 N25 -160.3(11) . .
C21 N25 C59 C58 175.5(11) . .
C24 N25 C59 C58 -23.8(12) . .
C21 N25 C59 C60 13.6(16) . .
C24 N25 C59 C60 174.2(6) . .
C58 C59 C60 C55 0.0 . .
N25 C59 C60 C55 163.7(9) . .
C54 C55 C60 C59 180.0 . .
C56 C55 C60 C59 0.0 . .
C56B C51B C52B C53B 0.0 . .
C56B C51B C52B N25 -166.1(9) . .
C21 N25 C52B C53B 25.3(12) . .
C24 N25 C52B C53B -170.0(10) . .
C21 N25 C52B C51B -169.6(7) . .
C24 N25 C52B C51B -4.9(15) . .
C51B C52B C53B C54B 0.0 . .
N25 C52B C53B C54B 164.1(11) . .
C52B C53B C54B C55B 0.0 . .
C53B C54B C55B C56B 0.0 . .
C53B C54B C55B C60B 180.0 . .
C54B C55B C56B C57B 180.0 . .
C60B C55B C56B C57B 0.0 . .
C54B C55B C56B C51B 0.0 . .
C60B C55B C56B C51B 180.0 . .
C52B C51B C56B C57B 180.0 . .
C52B C51B C56B C55B 0.0 . .
C55B C56B C57B C58B 0.0 . .
C51B C56B C57B C58B 180.0 . .
C56B C57B C58B C59B 0.0 . .
C57B C58B C59B C60B 0.0 . .
C57B C58B C59B C36 174.7(11) . .
C58B C59B C60B C55B 0.0 . .
C36 C59B C60B C55B -175.0(11) . .
C56B C55B C60B C59B 0.0 . .
C54B C55B C60B C59B 180.0 . .
C60B C59B C36 O38 166.9(7) . .
C58B C59B C36 O38 -8.0(14) . .
C60B C59B C36 O37 -13.7(14) . .
C58B C59B C36 O37 171.4(8) . .
C51 C52 C36 O38 8.0(16) . .
C53 C52 C36 O38 -170.7(11) . .
C51 C52 C36 O37 -169.3(6) . .
C53 C52 C36 O37 12.0(13) . .
O38 C36 O37 Co1 -11.9(17) . 3_665
C59B C36 O37 Co1 168.8(8) . 3_665
C52 C36 O37 Co1 165.6(7) . 3_665
O37 C36 O38 Co1 14.8(17) . .
C59B C36 O38 Co1 -165.9(7) . .
C52 C36 O38 Co1 -161.9(9) . .
