#------------------------------------------------------------------------------
#$Date: 2019-11-25 10:42:19 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/01/4130134.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_4130134
loop_
_publ_author_name
'Hang, Xinxin'
'Liu, Bing'
'Zhu, Xiaofei'
'Wang, Shentang'
'Han, Haitao'
'Liao, Wuping'
'Liu, Yunling'
'Hu, Chunhua'
_publ_section_title
;
 Discrete {Ni40} Coordination Cage: A Calixarene-Based Johnson-Type (J17)
 Hexadecahedron.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2969
_journal_page_last               2972
_journal_paper_doi               10.1021/jacs.6b00695
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C264 H236 Cl6 Co20 N8 O52 S16'
_chemical_formula_weight         6256.85
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.4471(19)
_cell_length_b                   30.4471(19)
_cell_length_c                   21.8623(14)
_cell_measurement_reflns_used    4646
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      18.97
_cell_measurement_theta_min      2.21
_cell_volume                     20267(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      192(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2500
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            164697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.989
_diffrn_reflns_theta_max         21.989
_diffrn_reflns_theta_min         1.495
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_description       needle
_exptl_crystal_F_000             6380
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1143P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3719
_reflns_number_total             6421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b00695_si_002.cif
_cod_data_source_block           x59_sq
_cod_original_cell_volume        20267(3)
_cod_database_code               4130134
_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   0.767
_shelx_estimated_absorpt_t_max   0.914
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.36818(5) 0.27322(5) 0.5000 0.0315(4) Uani 1 2 d S T P . .
Co2 Co 0.31682(3) 0.32781(3) 0.60509(5) 0.0320(3) Uani 1 1 d . . . . .
Co3 Co 0.26612(5) 0.38275(5) 0.5000 0.0319(4) Uani 1 2 d S T P . .
Co4 Co 0.42727(6) 0.50503(6) 0.0000 0.0497(5) Uani 1 2 d S T P . .
Cl1 Cl 0.34801(9) 0.35699(9) 0.5000 0.0368(7) Uani 1 2 d S T P A .
Cl2 Cl 0.5000 0.5000 0.0743(3) 0.0809(18) Uani 1 4 d S T P . .
S1 S 0.35576(11) 0.18951(10) 0.5000 0.0430(8) Uani 1 2 d S T P A .
S2 S 0.26894(7) 0.28368(7) 0.67713(9) 0.0368(6) Uani 1 1 d . . . . .
S3 S 0.18232(10) 0.37793(10) 0.5000 0.0404(8) Uani 1 2 d S T P A .
O2 O 0.25871(16) 0.33672(16) 0.5645(2) 0.0323(13) Uani 1 1 d . . . . .
O3 O 0.27798(18) 0.42730(17) 0.4339(2) 0.0388(14) Uani 1 1 d . . . . .
O4 O 0.31290(17) 0.38907(17) 0.3592(2) 0.0370(14) Uani 1 1 d . . . . .
O5 O 0.28232(17) 0.58638(17) 0.4345(2) 0.0375(14) Uani 1 1 d . . . . .
O6 O 0.32042(17) 0.62223(16) 0.3602(2) 0.0361(14) Uani 1 1 d . . . . .
O7 O 0.4319(3) 0.4414(3) 0.0000 0.061(3) Uani 1 2 d S T P . .
H7O H 0.4133 0.4184 0.0000 0.091 Uiso 1 2 d R U P . .
O1 O 0.3208(16) 0.2687(16) 0.562(2) 0.032(5) Uani 0.655(9) 1 d . U P A 1
C1 C 0.3109(8) 0.2327(12) 0.5894(14) 0.027(4) Uani 0.655(9) 1 d . U P A 1
C2 C 0.2851(8) 0.2324(9) 0.6433(12) 0.030(5) Uani 0.655(9) 1 d . U P A 1
C3 C 0.2754(5) 0.1933(5) 0.6733(7) 0.049(5) Uani 0.655(9) 1 d . U P A 1
H3 H 0.2583 0.1943 0.7096 0.059 Uiso 0.655(9) 1 calc R U P A 1
C4 C 0.2900(6) 0.1526(4) 0.6518(7) 0.057(4) Uani 0.655(9) 1 d D U P A 1
C5 C 0.3137(5) 0.1528(5) 0.5975(8) 0.052(5) Uani 0.655(9) 1 d . U P A 1
H5 H 0.3232 0.1257 0.5806 0.062 Uiso 0.655(9) 1 calc R U P A 1
C6 C 0.3238(6) 0.1918(7) 0.5671(12) 0.028(5) Uani 0.655(9) 1 d . U P A 1
C7 C 0.2824(5) 0.1111(4) 0.6882(8) 0.100(7) Uani 0.655(9) 1 d D U P A 1
C8 C 0.2666(7) 0.1165(6) 0.7524(8) 0.146(6) Uani 0.655(9) 1 d D U P A 1
H8A H 0.2875 0.1346 0.7754 0.218 Uiso 0.655(9) 1 calc R U P A 1
H8B H 0.2378 0.1308 0.7523 0.218 Uiso 0.655(9) 1 calc R U P A 1
H8C H 0.2641 0.0876 0.7718 0.218 Uiso 0.655(9) 1 calc R U P A 1
C9 C 0.2476(6) 0.0830(7) 0.6586(9) 0.146(6) Uani 0.655(9) 1 d D . P A 1
H9A H 0.2553 0.0777 0.6157 0.218 Uiso 0.655(9) 1 calc R U P A 1
H9B H 0.2455 0.0549 0.6802 0.218 Uiso 0.655(9) 1 calc R U P A 1
H9C H 0.2192 0.0981 0.6607 0.218 Uiso 0.655(9) 1 calc R U P A 1
C10 C 0.3235(5) 0.0824(6) 0.6909(10) 0.146(6) Uani 0.655(9) 1 d D . P A 1
H10A H 0.3349 0.0781 0.6494 0.218 Uiso 0.655(9) 1 calc R U P A 1
H10B H 0.3458 0.0969 0.7160 0.218 Uiso 0.655(9) 1 calc R U P A 1
H10C H 0.3161 0.0539 0.7088 0.218 Uiso 0.655(9) 1 calc R U P A 1
O1' O 0.324(3) 0.269(3) 0.570(4) 0.032(5) Uani 0.345(9) 1 d . U P A 2
C1' C 0.3022(17) 0.232(2) 0.588(3) 0.040(11) Uani 0.345(9) 1 d . U P A 2
C2' C 0.2729(16) 0.232(2) 0.634(2) 0.040(12) Uani 0.345(9) 1 d . U P A 2
C3' C 0.2524(10) 0.1958(11) 0.6516(15) 0.054(9) Uani 0.345(9) 1 d . U P A 2
H3' H 0.2331 0.1974 0.6857 0.065 Uiso 0.345(9) 1 calc R U P A 2
C4' C 0.2575(10) 0.1553(9) 0.6226(14) 0.061(8) Uani 0.345(9) 1 d D U P A 2
C5' C 0.2887(11) 0.1555(11) 0.5775(15) 0.057(9) Uani 0.345(9) 1 d . U P A 2
H5' H 0.2959 0.1283 0.5587 0.068 Uiso 0.345(9) 1 calc R U P A 2
C6' C 0.3096(13) 0.1913(15) 0.558(2) 0.034(10) Uani 0.345(9) 1 d . U P A 2
C7' C 0.2342(10) 0.1125(9) 0.6346(17) 0.091(12) Uani 0.345(9) 1 d D U P A 2
C8' C 0.1893(11) 0.1256(12) 0.658(2) 0.161(13) Uani 0.345(9) 1 d D U P A 2
H8D H 0.1721 0.0992 0.6670 0.242 Uiso 0.345(9) 1 calc R U P A 2
H8E H 0.1926 0.1430 0.6956 0.242 Uiso 0.345(9) 1 calc R U P A 2
H8F H 0.1741 0.1432 0.6271 0.242 Uiso 0.345(9) 1 calc R U P A 2
C9' C 0.2158(14) 0.0939(13) 0.5750(17) 0.161(13) Uani 0.345(9) 1 d D . P A 2
H9D H 0.2007 0.0661 0.5834 0.242 Uiso 0.345(9) 1 calc R U P A 2
H9E H 0.1949 0.1148 0.5572 0.242 Uiso 0.345(9) 1 calc R U P A 2
H9F H 0.2399 0.0887 0.5461 0.242 Uiso 0.345(9) 1 calc R U P A 2
C10' C 0.2673(13) 0.0749(11) 0.629(3) 0.161(13) Uani 0.345(9) 1 d D . P A 2
H10D H 0.2525 0.0469 0.6371 0.242 Uiso 0.345(9) 1 calc R U P A 2
H10E H 0.2800 0.0746 0.5882 0.242 Uiso 0.345(9) 1 calc R U P A 2
H10F H 0.2908 0.0790 0.6595 0.242 Uiso 0.345(9) 1 calc R U P A 2
C11 C 0.2208(3) 0.3270(3) 0.5903(4) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.2181(3) 0.3003(3) 0.6424(4) 0.038(2) Uani 1 1 d . . . . .
C13 C 0.1785(3) 0.2904(3) 0.6684(4) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.1778 0.2726 0.7041 0.061 Uiso 1 1 calc R U . . .
C14 C 0.1388(3) 0.3058(3) 0.6440(5) 0.057(3) Uani 1 1 d . . . . .
C15 C 0.1408(3) 0.3320(3) 0.5930(4) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.1144 0.3435 0.5762 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1811(3) 0.3420(3) 0.5654(4) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.0951(4) 0.2965(5) 0.6749(7) 0.105(5) Uani 1 1 d . . . . .
C18 C 0.0717(4) 0.3380(5) 0.6934(7) 0.142(4) Uani 1 1 d . U . . .
H18A H 0.0429 0.3305 0.7107 0.213 Uiso 1 1 calc R U . . .
H18B H 0.0677 0.3568 0.6575 0.213 Uiso 1 1 calc R U . . .
H18C H 0.0892 0.3536 0.7242 0.213 Uiso 1 1 calc R U . . .
C19 C 0.0638(4) 0.2753(5) 0.6268(7) 0.142(4) Uani 1 1 d . . . . .
H19A H 0.0755 0.2467 0.6142 0.213 Uiso 1 1 calc R U . . .
H19B H 0.0616 0.2946 0.5910 0.213 Uiso 1 1 calc R U . . .
H19C H 0.0346 0.2714 0.6448 0.213 Uiso 1 1 calc R U . . .
C20 C 0.0981(4) 0.2676(5) 0.7306(7) 0.142(4) Uani 1 1 d . . . . .
H20A H 0.1131 0.2836 0.7635 0.213 Uiso 1 1 calc R U . . .
H20B H 0.1146 0.2410 0.7206 0.213 Uiso 1 1 calc R U . . .
H20C H 0.0684 0.2596 0.7440 0.213 Uiso 1 1 calc R U . . .
N1 N 0.3854(3) 0.5075(3) 0.0788(4) 0.058(2) Uani 1 1 d . . . . .
C21 C 0.3619(3) 0.4761(3) 0.0994(5) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.3559 0.4522 0.0728 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3447(4) 0.4745(3) 0.1571(4) 0.064(3) Uani 1 1 d . . . . .
H22 H 0.3264 0.4504 0.1679 0.077 Uiso 1 1 calc R U . . .
C23 C 0.3525(4) 0.5056(3) 0.1990(4) 0.060(3) Uani 1 1 d . . . . .
C24 C 0.3823(4) 0.5382(4) 0.1809(5) 0.094(4) Uani 1 1 d . U . . .
H24 H 0.3931 0.5594 0.2090 0.113 Uiso 1 1 calc R U . . .
C25 C 0.3953(4) 0.5380(4) 0.1206(6) 0.091(4) Uani 1 1 d . U . . .
H25 H 0.4130 0.5619 0.1074 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3348(3) 0.5054(3) 0.2630(4) 0.049(2) Uani 1 1 d . U . . .
C27 C 0.3244(3) 0.4663(3) 0.2930(4) 0.043(2) Uani 1 1 d . U . . .
H27 H 0.3283 0.4392 0.2722 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3087(3) 0.4661(3) 0.3516(4) 0.038(2) Uani 1 1 d . U . . .
C29 C 0.3009(3) 0.5062(3) 0.3799(4) 0.042(2) Uani 1 1 d . U . . .
H29 H 0.2879 0.5067 0.4194 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3116(3) 0.5452(3) 0.3518(4) 0.038(2) Uani 1 1 d . U . . .
C31 C 0.3275(3) 0.5447(3) 0.2943(4) 0.048(2) Uani 1 1 d . U . . .
H31 H 0.3340 0.5718 0.2747 0.058 Uiso 1 1 calc R U . . .
C32 C 0.2993(3) 0.4234(3) 0.3838(4) 0.037(2) Uani 1 1 d . . . . .
C33 C 0.3045(3) 0.5885(3) 0.3853(4) 0.036(2) 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'
S S 0.1246 0.1234 '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
O1 Co1 O1 86(2) . 10_556
O1 Co1 O5 91.4(12) . 12_656
O1 Co1 O5 175.2(14) 10_556 12_656
O1 Co1 O5 175.2(14) . 3_655
O1 Co1 O5 91.4(12) 10_556 3_655
O5 Co1 O5 90.8(3) 12_656 3_655
O5 Co1 O1' 174(3) 12_656 10_556
O5 Co1 O1' 85(2) 3_655 10_556
O5 Co1 O1' 85(2) 12_656 .
O5 Co1 O1' 174(3) 3_655 .
O1' Co1 O1' 98(5) 10_556 .
O1 Co1 S1 79.8(14) . .
O1 Co1 S1 79.8(14) 10_556 .
O5 Co1 S1 103.73(17) 12_656 .
O5 Co1 S1 103.73(17) 3_655 .
O1' Co1 S1 81(3) 10_556 .
O1' Co1 S1 81(3) . .
O1 Co1 Cl1 84.1(14) . .
O1 Co1 Cl1 84.1(14) 10_556 .
O5 Co1 Cl1 91.55(16) 12_656 .
O5 Co1 Cl1 91.55(16) 3_655 .
O1' Co1 Cl1 84(3) 10_556 .
O1' Co1 Cl1 84(3) . .
S1 Co1 Cl1 158.03(12) . .
O1' Co2 O2 93(3) . .
O1' Co2 O6 86(3) . 12_656
O2 Co2 O6 175.4(2) . 12_656
O1' Co2 O4 176(3) . 10_556
O2 Co2 O4 89.7(2) . 10_556
O6 Co2 O4 90.7(2) 12_656 10_556
O2 Co2 O1 88.1(12) . .
O6 Co2 O1 91.2(13) 12_656 .
O4 Co2 O1 175.0(11) 10_556 .
O1' Co2 S2 80(3) . .
O2 Co2 S2 80.72(15) . .
O6 Co2 S2 103.67(16) 12_656 .
O4 Co2 S2 102.42(17) 10_556 .
O1 Co2 S2 81.6(12) . .
O1' Co2 Cl1 86(2) . .
O2 Co2 Cl1 83.46(16) . .
O6 Co2 Cl1 91.95(17) 12_656 .
O4 Co2 Cl1 92.68(17) 10_556 .
O1 Co2 Cl1 82.7(12) . .
S2 Co2 Cl1 157.98(9) . .
O2 Co3 O2 89.6(3) . 10_556
O2 Co3 O3 175.8(2) . .
O2 Co3 O3 89.2(2) 10_556 .
O2 Co3 O3 89.2(2) . 10_556
O2 Co3 O3 175.8(2) 10_556 10_556
O3 Co3 O3 91.7(3) . 10_556
O2 Co3 S3 81.22(16) . .
O2 Co3 S3 81.21(16) 10_556 .
O3 Co3 S3 102.57(17) . .
O3 Co3 S3 102.57(17) 10_556 .
O2 Co3 Cl1 84.11(16) . .
O2 Co3 Cl1 84.11(16) 10_556 .
O3 Co3 Cl1 91.78(16) . .
O3 Co3 Cl1 91.77(16) 10_556 .
S3 Co3 Cl1 159.25(11) . .
O7 Co4 O7 163.1(5) . 11_565
O7 Co4 N1 94.5(3) . .
O7 Co4 N1 95.5(3) 11_565 .
O7 Co4 N1 94.5(3) . 10
O7 Co4 N1 95.5(3) 11_565 10
N1 Co4 N1 106.9(5) . 10
O7 Co4 Cl2 83.4(2) . .
O7 Co4 Cl2 83.0(2) 11_565 .
N1 Co4 Cl2 90.3(2) . .
N1 Co4 Cl2 162.7(2) 10 .
Co3 Cl1 Co1 120.99(12) . .
Co3 Cl1 Co2 75.98(7) . 10_556
Co1 Cl1 Co2 75.94(7) . 10_556
Co3 Cl1 Co2 75.98(7) . .
Co1 Cl1 Co2 75.94(7) . .
Co2 Cl1 Co2 120.98(12) 10_556 .
C6 S1 C6 112.7(15) 10_556 .
C6' S1 C6' 84(3) 10_556 .
C6 S1 Co1 92.4(7) 10_556 .
C6 S1 Co1 92.4(7) . .
C6' S1 Co1 94.6(14) 10_556 .
C6' S1 Co1 94.6(14) . .
C2 S2 C12 107.9(9) . .
C12 S2 C2' 94.7(16) . .
C2 S2 Co2 92.7(7) . .
C12 S2 Co2 94.8(3) . .
C2' S2 Co2 95.7(16) . .
C16 S3 C16 105.2(5) . 10_556
C16 S3 Co3 93.2(3) . .
C16 S3 Co3 93.2(3) 10_556 .
C11 O2 Co2 123.7(5) . .
C11 O2 Co3 123.9(5) . .
Co2 O2 Co3 108.0(2) . .
C32 O3 Co3 130.0(5) . .
C32 O4 Co2 128.7(5) . 10_556
C33 O5 Co1 129.8(5) . 11_566
C33 O6 Co2 128.8(5) . 11_566
Co4 O7 Co4 106.9(5) . 3_655
Co4 O7 H7O 136.9 . .
Co4 O7 H7O 116.3 3_655 .
C1 O1 Co1 123(4) . .
C1 O1 Co2 121(4) . .
Co1 O1 Co2 107.3(16) . .
O1 C1 C6 122(4) . .
O1 C1 C2 122(4) . .
C6 C1 C2 116(2) . .
C3 C2 C1 121(2) . .
C3 C2 S2 119.5(16) . .
C1 C2 S2 119(2) . .
C2 C3 C4 122.2(16) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 116.6(12) . .
C5 C4 C7 122.2(14) . .
C3 C4 C7 121.1(13) . .
C4 C5 C6 121.7(15) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C1 C6 C5 122.2(19) . .
C1 C6 S1 118.8(18) . .
C5 C6 S1 118.9(14) . .
C8 C7 C9 103.8(12) . .
C8 C7 C4 116.9(13) . .
C9 C7 C4 110.9(15) . .
C8 C7 C10 106.9(12) . .
C9 C7 C10 105.6(12) . .
C4 C7 C10 111.9(14) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C1' O1' Co2 126(8) . .
C1' O1' Co1 125(9) . .
Co2 O1' Co1 109(3) . .
C2' C1' O1' 122(8) . .
C2' C1' C6' 118(5) . .
O1' C1' C6' 121(8) . .
C3' C2' C1' 121(5) . .
C3' C2' S2 123(4) . .
C1' C2' S2 116(4) . .
C2' C3' C4' 124(4) . .
C2' C3' H3' 118.1 . .
C4' C3' H3' 118.1 . .
C5' C4' C3' 114(3) . .
C5' C4' C7' 117(3) . .
C3' C4' C7' 129(3) . .
C6' C5' C4' 124(3) . .
C6' C5' H5' 117.9 . .
C4' C5' H5' 117.9 . .
C5' C6' C1' 119(4) . .
C5' C6' S1 123(3) . .
C1' C6' S1 117(4) . .
C4' C7' C8' 105(2) . .
C4' C7' C9' 110(3) . .
C8' C7' C9' 93(3) . .
C4' C7' C10' 109(3) . .
C8' C7' C10' 145(3) . .
C9' C7' C10' 84(3) . .
C7' C8' H8D 109.5 . .
C7' C8' H8E 109.5 . .
H8D C8' H8E 109.5 . .
C7' C8' H8F 109.5 . .
H8D C8' H8F 109.5 . .
H8E C8' H8F 109.5 . .
C7' C9' H9D 109.5 . .
C7' C9' H9E 109.5 . .
H9D C9' H9E 109.5 . .
C7' C9' H9F 109.5 . .
H9D C9' H9F 109.5 . .
H9E C9' H9F 109.5 . .
C7' C10' H10D 109.5 . .
C7' C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C7' C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
O2 C11 C16 121.0(7) . .
O2 C11 C12 122.0(7) . .
C16 C11 C12 117.0(8) . .
C13 C12 C11 121.2(8) . .
C13 C12 S2 121.5(7) . .
C11 C12 S2 117.1(6) . .
C12 C13 C14 122.0(8) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C15 C14 C13 117.7(8) . .
C15 C14 C17 120.6(9) . .
C13 C14 C17 121.6(9) . .
C14 C15 C16 121.0(9) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C11 C16 C15 121.2(8) . .
C11 C16 S3 119.3(6) . .
C15 C16 S3 119.5(7) . .
C20 C17 C18 107.5(13) . .
C20 C17 C14 114.7(10) . .
C18 C17 C14 112.2(11) . .
C20 C17 C19 110.0(12) . .
C18 C17 C19 103.8(11) . .
C14 C17 C19 108.2(11) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C21 N1 C25 113.9(9) . .
C21 N1 Co4 126.2(7) . .
C25 N1 Co4 116.1(7) . .
N1 C21 C22 124.6(9) . .
N1 C21 H21 117.7 . .
C22 C21 H21 117.7 . .
C23 C22 C21 122.5(9) . .
C23 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
C22 C23 C24 115.1(9) . .
C22 C23 C26 124.9(9) . .
C24 C23 C26 119.9(9) . .
C25 C24 C23 117.0(11) . .
C25 C24 H24 121.5 . .
C23 C24 H24 121.5 . .
N1 C25 C24 126.3(11) . .
N1 C25 H25 116.9 . .
C24 C25 H25 116.9 . .
C27 C26 C31 117.7(8) . .
C27 C26 C23 121.5(8) . .
C31 C26 C23 120.8(8) . .
C28 C27 C26 121.6(8) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C27 C28 C29 118.2(7) . .
C27 C28 C32 120.6(8) . .
C29 C28 C32 121.3(7) . .
C30 C29 C28 121.3(8) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C31 C30 C29 119.6(8) . .
C31 C30 C33 120.6(8) . .
C29 C30 C33 119.8(7) . .
C30 C31 C26 121.6(8) . .
C30 C31 H31 119.2 . .
C26 C31 H31 119.2 . .
O4 C32 O3 128.1(7) . .
O4 C32 C28 117.3(8) . .
O3 C32 C28 114.6(8) . .
O6 C33 O5 128.0(7) . .
O6 C33 C30 116.0(7) . .
O5 C33 C30 116.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.98(5) .
Co1 O1 1.98(5) 10_556
Co1 O5 2.010(5) 12_656
Co1 O5 2.010(5) 3_655
Co1 O1' 2.04(10) 10_556
Co1 O1' 2.04(10) .
Co1 S1 2.577(4) .
Co1 Cl1 2.623(3) .
Co2 O1' 1.95(11) .
Co2 O2 1.998(5) .
Co2 O6 2.018(5) 12_656
Co2 O4 2.026(5) 10_556
Co2 O1 2.04(6) .
Co2 S2 2.532(2) .
Co2 Cl1 2.6402(18) .
Co3 O2 2.000(5) .
Co3 O2 2.000(5) 10_556
Co3 O3 2.015(5) .
Co3 O3 2.015(5) 10_556
Co3 S3 2.556(3) .
Co3 Cl1 2.614(3) .
Co4 O7 1.942(9) .
Co4 O7 1.967(8) 11_565
Co4 N1 2.145(8) .
Co4 N1 2.145(8) 10
Co4 Cl2 2.750(4) .
Cl1 Co2 2.6401(18) 10_556
S1 C6 1.76(2) 10_556
S1 C6 1.76(2) .
S1 C6' 1.90(5) 10_556
S1 C6' 1.90(5) .
S2 C2 1.80(3) .
S2 C12 1.798(8) .
S2 C2' 1.83(6) .
S3 C16 1.801(8) .
S3 C16 1.801(8) 10_556
O2 C11 1.319(9) .
O3 C32 1.277(9) .
O4 C32 1.247(9) .
O4 Co2 2.026(5) 10_556
O5 C33 1.271(9) .
O5 Co1 2.010(5) 11_566
O6 C33 1.261(9) .
O6 Co2 2.018(5) 11_566
O7 Co4 1.967(8) 3_655
O7 H7O 0.9020 .
O1 C1 1.28(5) .
C1 C6 1.39(3) .
C1 C2 1.42(3) .
C2 C3 1.39(3) .
C3 C4 1.398(19) .
C3 H3 0.9500 .
C4 C5 1.389(19) .
C4 C7 1.510(9) .
C5 C6 1.40(2) .
C5 H5 0.9500 .
C7 C8 1.49(2) .
C7 C9 1.508(10) .
C7 C10 1.527(9) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
O1' C1' 1.39(10) .
C1' C2' 1.35(6) .
C1' C6' 1.41(7) .
C2' C3' 1.32(5) .
C3' C4' 1.39(4) .
C3' H3' 0.9500 .
C4' C5' 1.37(4) .
C4' C7' 1.508(10) .
C5' C6' 1.33(5) .
C5' H5' 0.9500 .
C7' C8' 1.515(10) .
C7' C9' 1.529(10) .
C7' C10' 1.532(10) .
C8' H8D 0.9800 .
C8' H8E 0.9800 .
C8' H8F 0.9800 .
C9' H9D 0.9800 .
C9' H9E 0.9800 .
C9' H9F 0.9800 .
C10' H10D 0.9800 .
C10' H10E 0.9800 .
C10' H10F 0.9800 .
C11 C16 1.401(11) .
C11 C12 1.402(11) .
C12 C13 1.366(11) .
C13 C14 1.401(12) .
C13 H13 0.9500 .
C14 C15 1.373(12) .
C14 C17 1.517(14) .
C15 C16 1.402(11) .
C15 H15 0.9500 .
C17 C20 1.504(17) .
C17 C18 1.506(18) .
C17 C19 1.560(19) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
N1 C21 1.277(11) .
N1 C25 1.338(13) .
C21 C22 1.366(12) .
C21 H21 0.9500 .
C22 C23 1.337(12) .
C22 H22 0.9500 .
C23 C24 1.402(13) .
C23 C26 1.500(12) .
C24 C25 1.375(14) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.395(11) .
C26 C31 1.396(11) .
C27 C28 1.369(11) .
C27 H27 0.9500 .
C28 C29 1.388(11) .
C28 C32 1.505(11) .
C29 C30 1.376(10) .
C29 H29 0.9500 .
C30 C31 1.346(11) .
C30 C33 1.527(11) .
C31 H31 0.9500 .
