#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515633.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_1515633
loop_
_publ_author_name
'Alkordi, Mohamed H.'
'Belof, Jonathan L.'
'Rivera, Edwin'
'Wojtas, Lukasz'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Insight into the construction of metal--organic polyhedra: metal--organic
 cubes as a case study
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1695
_journal_paper_doi               10.1039/c1sc00269d
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C138 H156 Cl16 Co10 N72 O11.5 S3'
_chemical_formula_weight         4260.03
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-03-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 131.977(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.550(2)
_cell_length_b                   22.5268(19)
_cell_length_c                   19.4189(16)
_cell_measurement_temperature    293(2)
_cell_volume                     9284.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30149
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             4340
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1403P)²+13.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2748
_reflns_number_gt                3582
_reflns_number_total             7712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00269d.txt
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C138 H156 Cl16 Co10 N72 O11.50 S3'
_cod_database_code               1515633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.69700(5) 0.36775(6) 0.65704(8) 0.0581(4) Uani 1 1 d . C .
Co02 Co 0.46766(5) 0.36878(6) 0.25672(8) 0.0608(4) Uani 1 1 d . . .
Co3 Co 0.5000 0.22332(9) 0.0000 0.0866(7) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.5000 0.5000 0.0833(16) Uani 1 4 d S . .
Cl2 Cl 0.8210(2) 0.5000 0.0498(4) 0.1153(16) Uani 1 2 d S . .
Cl3 Cl 0.0000 0.6439(2) 0.5000 0.1335(19) Uani 1 2 d S . .
Cl4 Cl 0.7726(3) 0.9822(4) 0.6131(4) 0.116(5) Uani 0.50 1 d P . .
Cl5 Cl 0.7500 0.2500 0.0000 0.127(4) Uani 0.50 2 d SP . .
Cl6 Cl 0.52826(11) 0.16990(12) 0.12246(17) 0.0748(8) Uani 1 1 d . . .
Cl7 Cl 0.58523(15) 0.27956(15) 0.0563(2) 0.1237(14) Uani 1 1 d . . .
C3 C 0.7303(3) 0.4694(4) 0.6180(5) 0.051(2) Uani 1 1 d . . .
C4 C 0.7550(4) 0.4198(5) 0.6037(6) 0.061(3) Uani 1 1 d . . .
C6 C 0.7699(4) 0.3154(5) 0.6097(7) 0.076(3) Uani 1 1 d . . .
H6A H 0.7350 0.2906 0.5609 0.092 Uiso 1 1 calc . A 1
H6B H 0.7955 0.2926 0.6668 0.092 Uiso 1 1 calc . B 1
C13 C 0.5476(4) 0.2979(4) 0.4131(6) 0.054(2) Uani 1 1 d . . .
C14 C 0.6018(4) 0.2979(4) 0.5071(6) 0.055(2) Uani 1 1 d . C .
C16 C 0.5026(5) 0.2573(5) 0.3367(7) 0.069(3) Uani 1 1 d . . .
C18 C 0.4147(5) 0.2457(5) 0.1762(7) 0.089(4) Uani 1 1 d . . .
H18A H 0.3747 0.2664 0.1370 0.107 Uiso 1 1 calc R . .
H18B H 0.4272 0.2401 0.1408 0.107 Uiso 1 1 calc R . .
C19 C 0.4068(7) 0.1873(7) 0.2011(11) 0.147(6) Uani 1 1 d . . .
H19A H 0.3799 0.1925 0.2148 0.177 Uiso 1 1 calc R . .
H19B H 0.3843 0.1619 0.1471 0.177 Uiso 1 1 calc R . .
C20 C 0.4604(9) 0.1576(6) 0.2748(12) 0.147(6) Uani 1 1 d . . .
H20A H 0.4795 0.1385 0.2540 0.176 Uiso 1 1 calc R . .
H20B H 0.4487 0.1268 0.2957 0.176 Uiso 1 1 calc R . .
C22 C 0.6442(4) 0.2555(5) 0.5832(6) 0.067(3) Uani 1 1 d . C .
C24 C 0.6769(7) 0.1540(6) 0.6461(11) 0.177(9) Uani 1 1 d . . .
H24A H 0.6565 0.1375 0.6664 0.212 Uiso 1 1 calc R . .
H24B H 0.6865 0.1217 0.6242 0.212 Uiso 1 1 calc R . .
C25 C 0.7300(8) 0.1809(7) 0.7168(10) 0.170(8) Uani 1 1 d . . .
H25A H 0.7601 0.1714 0.7104 0.204 Uiso 1 1 calc R . .
H25B H 0.7442 0.1599 0.7715 0.204 Uiso 1 1 calc R . .
C26 C 0.7399(4) 0.2436(5) 0.7417(7) 0.081(3) Uani 1 1 d . . .
H26A H 0.7822 0.2549 0.7694 0.097 Uiso 1 1 calc R . .
H26B H 0.7361 0.2501 0.7872 0.097 Uiso 1 1 calc R . .
C33 C 0.6923(4) 0.3771(4) 0.7949(5) 0.059(3) Uani 1 1 d . . .
C34 C 0.3456(4) 0.3804(4) 0.1858(5) 0.056(2) Uani 1 1 d . . .
C36 C 0.7592(4) 0.3761(5) 0.8423(6) 0.075(3) Uani 1 1 d . . .
C38 C 0.8353(4) 0.3772(5) 0.8303(6) 0.070(3) Uani 1 1 d . . .
H38A H 0.8384 0.4018 0.7926 0.084 Uiso 1 1 calc R . .
H38B H 0.8495 0.3375 0.8326 0.084 Uiso 1 1 calc R . .
C39 C 0.8778(4) 0.4033(6) 0.9304(7) 0.100(4) Uani 1 1 d . . .
H39A H 0.9216 0.4012 0.9594 0.120 Uiso 1 1 calc R . .
H39B H 0.8672 0.4448 0.9270 0.120 Uiso 1 1 calc R . .
C40 C 0.8697(4) 0.3716(7) 0.9854(7) 0.115(5) Uani 1 1 d . . .
H40A H 0.8936 0.3906 1.0454 0.137 Uiso 1 1 calc R . .
H40B H 0.8847 0.3312 0.9950 0.137 Uiso 1 1 calc R . .
C42 C 0.3405(4) 0.3882(4) 0.1058(6) 0.060(3) Uani 1 1 d . . .
C44 C 0.2793(6) 0.4061(8) -0.0588(7) 0.142(6) Uani 1 1 d . . .
H44A H 0.2468 0.3787 -0.1055 0.171 Uiso 1 1 calc R . .
H44B H 0.2664 0.4458 -0.0848 0.171 Uiso 1 1 calc R . .
C45 C 0.3342(6) 0.3923(10) -0.0366(8) 0.195(10) Uani 1 1 d . . .
H45A H 0.3384 0.4210 -0.0695 0.235 Uiso 1 1 calc R . .
H45B H 0.3267 0.3544 -0.0661 0.235 Uiso 1 1 calc R . .
C46 C 0.3960(4) 0.3877(5) 0.0537(6) 0.081(3) Uani 1 1 d . . .
H46A H 0.4193 0.4238 0.0672 0.097 Uiso 1 1 calc R . .
H46B H 0.4182 0.3549 0.0541 0.097 Uiso 1 1 calc R . .
C53 C 0.5248(4) 0.4700(4) 0.2597(5) 0.054(2) Uani 1 1 d . . .
C54 C 0.5528(5) 0.4183(5) 0.2496(6) 0.063(3) Uani 1 1 d . . .
C56 C 0.6260(6) 0.3774(7) 0.2383(12) 0.133(6) Uani 1 1 d . . .
H56A H 0.6037 0.3724 0.1732 0.160 Uiso 1 1 calc R . .
H56B H 0.6701 0.3846 0.2715 0.160 Uiso 1 1 calc R . .
C57 C 0.6199(5) 0.3245(5) 0.2735(9) 0.094(4) Uani 1 1 d . . .
H57A H 0.6467 0.3277 0.3401 0.113 Uiso 1 1 calc R . .
H57B H 0.6338 0.2904 0.2607 0.113 Uiso 1 1 calc R . .
C58 C 0.5514(4) 0.3148(4) 0.2291(6) 0.070(3) Uani 1 1 d . . .
H58A H 0.5255 0.3063 0.1637 0.084 Uiso 1 1 calc R . .
H58B H 0.5494 0.2809 0.2578 0.084 Uiso 1 1 calc R . .
C62 C 0.5237(14) 0.0000 0.127(2) 0.210(12) Uiso 1 2 d S . .
C63 C 0.502(3) 0.0000 0.245(4) 0.43(4) Uiso 1 2 d S . .
C71 C 0.8081(9) 0.3318(7) 0.5868(14) 0.147(7) Uani 1 1 d . C 1
H71A H 0.8506 0.3191 0.6399 0.177 Uiso 1 1 calc . D 1
H71B H 0.7940 0.3054 0.5366 0.177 Uiso 1 1 calc . E 1
C81 C 0.8150(10) 0.3814(8) 0.5647(19) 0.202(11) Uani 1 1 d . C 1
H81A H 0.7955 0.3801 0.5004 0.243 Uiso 1 1 calc . F 1
H81B H 0.8596 0.3891 0.6022 0.243 Uiso 1 1 calc . G 1
C91 C 1.0000 0.9364(13) 1.0000 0.177(10) Uiso 1 2 d S . .
C500 C 0.5796(3) 0.3904(4) 0.4590(5) 0.0398(19) Uani 1 1 d . . .
H500 H 0.5813 0.4316 0.4584 0.048 Uiso 1 1 calc R . .
C501 C 0.4596(5) 0.5000 0.2722(7) 0.047(3) Uani 1 2 d S . .
H501 H 0.4303 0.5000 0.2788 0.057 Uiso 1 2 calc SR . .
C502 C 0.6770(5) 0.5000 0.6552(7) 0.050(3) Uani 1 2 d S . .
H502 H 0.6522 0.5000 0.6703 0.060 Uiso 1 2 calc SR . .
C503 C 0.4042(4) 0.3733(3) 0.3334(6) 0.046(2) Uani 1 1 d . . .
H503 H 0.4394 0.3712 0.3965 0.055 Uiso 1 1 calc R . .
N2 N 0.6976(3) 0.4500(3) 0.6426(4) 0.0449(18) Uani 1 1 d . . .
N5 N 0.7456(3) 0.3677(4) 0.6205(5) 0.0519(18) Uani 1 1 d . C .
N12 N 0.5350(3) 0.3564(3) 0.3850(4) 0.0491(18) Uani 1 1 d . . .
N15 N 0.6210(3) 0.3561(3) 0.5335(4) 0.0487(18) Uani 1 1 d . . .
N17 N 0.4624(3) 0.2827(3) 0.2582(5) 0.060(2) Uani 1 1 d . . .
N21 N 0.5088(5) 0.1987(4) 0.3561(6) 0.118(4) Uani 1 1 d . . .
N23 N 0.6332(4) 0.1976(4) 0.5683(7) 0.118(4) Uani 1 1 d . . .
N24 N 0.6932(3) 0.2814(3) 0.6589(5) 0.0562(19) Uani 1 1 d . . .
N32 N 0.6536(3) 0.3733(3) 0.7004(4) 0.0497(19) Uani 1 1 d . . .
N35 N 0.4072(3) 0.3766(3) 0.2689(4) 0.0476(18) Uani 1 1 d . . .
N37 N 0.7710(3) 0.3751(3) 0.7900(4) 0.0528(19) Uani 1 1 d . . .
N41 N 0.8013(4) 0.3716(6) 0.9357(5) 0.133(5) Uani 1 1 d . . .
N43 N 0.2856(3) 0.4034(5) 0.0246(5) 0.088(3) Uani 1 1 d . . .
N44 N 0.3936(3) 0.3781(3) 0.1258(4) 0.060(2) Uani 1 1 d . . .
N52 N 0.4822(3) 0.4501(3) 0.2671(4) 0.0459(18) Uani 1 1 d . . .
N55 N 0.5996(4) 0.4287(4) 0.2502(7) 0.092(3) Uani 1 1 d . . .
N59 N 0.5276(3) 0.3666(4) 0.2404(5) 0.0549(19) Uani 1 1 d . . .
N91 N 0.7867(6) 0.4311(5) 0.5773(10) 0.147(5) Uani 1 1 d . C 1
O1 O 0.9098(17) 1.0000 0.909(2) 0.182(13) Uiso 0.50 2 d SP . .
O2 O 0.6037(11) -0.0190(10) 0.3030(15) 0.072(8) Uiso 0.25 1 d P . .
O100 O 0.6613(8) 1.0000 0.6950(12) 0.167(6) Uiso 1 2 d S . .
O101 O 0.617(2) 1.0000 0.585(3) 0.219(16) Uiso 0.50 2 d SP . .
O102 O 0.9149(18) 0.588(2) 0.548(3) 0.212(17) Uiso 0.33 1 d P . .
O103 O 0.7943(19) 0.0000 0.793(3) 0.273(18) Uiso 0.60 2 d SP . .
O104 O 0.9374(7) 0.5354(7) 0.5222(11) 0.254(7) Uiso 1 1 d . . .
S11 S 0.9733(5) 1.0000 1.0056(7) 0.116(3) Uani 0.50 2 d SP . .
S61 S 0.5398(4) 0.0278(4) 0.2270(6) 0.163(4) Uani 0.50 1 d 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'
S S 0.1246 0.1234 '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
N2 Co01 N15 93.7(3) . .
N2 Co01 N32 94.3(3) . .
N15 Co01 N32 92.1(3) . .
N2 Co01 N5 82.2(3) . .
N15 Co01 N5 91.7(3) . .
N32 Co01 N5 175.0(3) . .
N2 Co01 N24 173.9(3) . .
N15 Co01 N24 81.6(3) . .
N32 Co01 N24 89.8(3) . .
N5 Co01 N24 93.9(3) . .
N2 Co01 N37 90.3(3) . .
N15 Co01 N37 173.1(3) . .
N32 Co01 N37 81.9(3) . .
N5 Co01 N37 94.4(3) . .
N24 Co01 N37 94.8(3) . .
N52 Co02 N12 92.6(3) . .
N52 Co02 N35 92.9(3) . .
N12 Co02 N35 93.3(3) . .
N52 Co02 N59 83.5(3) . .
N12 Co02 N59 88.9(3) . .
N35 Co02 N59 175.8(3) . .
N52 Co02 N44 90.2(3) . .
N12 Co02 N44 175.0(3) . .
N35 Co02 N44 82.4(3) . .
N59 Co02 N44 95.5(3) . .
N52 Co02 N17 173.6(3) . .
N12 Co02 N17 81.6(3) . .
N35 Co02 N17 90.3(3) . .
N59 Co02 N17 93.5(3) . .
N44 Co02 N17 95.7(3) . .
Cl7 Co3 Cl7 112.2(2) . 2_655
Cl7 Co3 Cl6 108.35(12) . 2_655
Cl7 Co3 Cl6 105.93(10) 2_655 2_655
Cl7 Co3 Cl6 105.93(10) . .
Cl7 Co3 Cl6 108.34(12) 2_655 .
Cl6 Co3 Cl6 116.21(16) 2_655 .
N2 C3 C3 108.5(5) . 6_565
N2 C3 C4 110.8(8) . .
C3 C3 C4 140.7(6) 6_565 .
N5 C4 N91 125.4(10) . .
N5 C4 C3 116.3(9) . .
N91 C4 C3 118.2(10) . .
N5 C6 C71 111.1(10) . .
N5 C6 H6A 109.4 . .
C71 C6 H6A 109.4 . .
N5 C6 H6B 109.4 . .
C71 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
N12 C13 C14 106.5(7) . .
N12 C13 C16 112.1(8) . .
C14 C13 C16 141.3(10) . .
N15 C14 C13 107.7(8) . .
N15 C14 C22 112.8(7) . .
C13 C14 C22 139.5(9) . .
N17 C16 N21 128.0(9) . .
N17 C16 C13 114.3(9) . .
N21 C16 C13 117.8(10) . .
C19 C18 N17 112.5(10) . .
C19 C18 H18A 109.1 . .
N17 C18 H18A 109.1 . .
C19 C18 H18B 109.1 . .
N17 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
C20 C19 C18 117.8(13) . .
C20 C19 H19A 107.9 . .
C18 C19 H19A 107.9 . .
C20 C19 H19B 107.9 . .
C18 C19 H19B 107.9 . .
H19A C19 H19B 107.2 . .
C19 C20 N21 112.7(12) . .
C19 C20 H20A 109.1 . .
N21 C20 H20A 109.1 . .
C19 C20 H20B 109.1 . .
N21 C20 H20B 109.1 . .
H20A C20 H20B 107.8 . .
N24 C22 N23 127.1(9) . .
N24 C22 C14 112.5(9) . .
N23 C22 C14 120.2(9) . .
C25 C24 N23 110.2(12) . .
C25 C24 H24A 109.6 . .
N23 C24 H24A 109.6 . .
C25 C24 H24B 109.6 . .
N23 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
C24 C25 C26 128.3(13) . .
C24 C25 H25A 105.2 . .
C26 C25 H25A 105.2 . .
C24 C25 H25B 105.2 . .
C26 C25 H25B 105.2 . .
H25A C25 H25B 105.9 . .
C25 C26 N24 111.1(9) . .
C25 C26 H26A 109.4 . .
N24 C26 H26A 109.4 . .
C25 C26 H26B 109.4 . .
N24 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C34 C33 N32 107.0(7) 2_656 .
C34 C33 C36 140.3(8) 2_656 .
N32 C33 C36 112.6(8) . .
C33 C34 N35 107.5(7) 2_656 .
C33 C34 C42 139.6(8) 2_656 .
N35 C34 C42 112.9(8) . .
N37 C36 N41 126.9(9) . .
N37 C36 C33 115.6(7) . .
N41 C36 C33 117.3(9) . .
N37 C38 C39 109.7(8) . .
N37 C38 H38A 109.7 . .
C39 C38 H38A 109.7 . .
N37 C38 H38B 109.7 . .
C39 C38 H38B 109.7 . .
H38A C38 H38B 108.2 . .
C40 C39 C38 111.3(10) . .
C40 C39 H39A 109.4 . .
C38 C39 H39A 109.4 . .
C40 C39 H39B 109.4 . .
C38 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C39 C40 N41 108.3(9) . .
C39 C40 H40A 110.0 . .
N41 C40 H40A 110.0 . .
C39 C40 H40B 110.0 . .
N41 C40 H40B 110.0 . .
H40A C40 H40B 108.4 . .
N44 C42 N43 127.7(9) . .
N44 C42 C34 112.9(8) . .
N43 C42 C34 119.3(8) . .
C45 C44 N43 111.6(10) . .
C45 C44 H44A 109.3 . .
N43 C44 H44A 109.3 . .
C45 C44 H44B 109.3 . .
N43 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
C44 C45 C46 128.3(11) . .
C44 C45 H45A 105.2 . .
C46 C45 H45A 105.2 . .
C44 C45 H45B 105.2 . .
C46 C45 H45B 105.2 . .
H45A C45 H45B 105.9 . .
C45 C46 N44 112.0(9) . .
C45 C46 H46A 109.2 . .
N44 C46 H46A 109.2 . .
C45 C46 H46B 109.2 . .
N44 C46 H46B 109.2 . .
H46A C46 H46B 107.9 . .
C53 C53 N52 108.8(4) 6_565 .
C53 C53 C54 141.0(6) 6_565 .
N52 C53 C54 110.1(8) . .
N59 C54 N55 127.2(9) . .
N59 C54 C53 114.4(9) . .
N55 C54 C53 118.4(10) . .
C57 C56 N55 109.6(11) . .
C57 C56 H56A 109.7 . .
N55 C56 H56A 109.7 . .
C57 C56 H56B 109.7 . .
N55 C56 H56B 109.7 . .
H56A C56 H56B 108.2 . .
C56 C57 C58 111.3(9) . .
C56 C57 H57A 109.4 . .
C58 C57 H57A 109.4 . .
C56 C57 H57B 109.4 . .
C58 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
N59 C58 C57 110.7(8) . .
N59 C58 H58A 109.5 . .
C57 C58 H58A 109.5 . .
N59 C58 H58B 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 108.1 . .
S61 C62 S61 41.0(9) . 6
S61 C63 S61 50(2) . 6
C81 C71 C6 129.9(13) . .
C81 C71 H71A 104.8 . .
C6 C71 H71A 104.8 . .
C81 C71 H71B 104.8 . .
C6 C71 H71B 104.8 . .
H71A C71 H71B 105.8 . .
C71 C81 N91 112.7(14) . .
C71 C81 H81A 109.1 . .
N91 C81 H81A 109.1 . .
C71 C81 H81B 109.1 . .
N91 C81 H81B 109.1 . .
H81A C81 H81B 107.8 . .
S11 C91 S11 60.6(13) 5_777 .
N15 C500 N12 110.1(7) . .
N15 C500 H500 125.0 . .
N12 C500 H500 125.0 . .
N52 C501 N52 115.2(11) 6_565 .
N52 C501 H501 122.4 6_565 .
N52 C501 H501 122.4 . .
N2 C502 N2 111.1(11) 6_565 .
N2 C502 H502 124.4 6_565 .
N2 C502 H502 124.4 . .
N32 C503 N35 112.7(7) 2_656 .
N32 C503 H503 123.6 2_656 .
N35 C503 H503 123.6 . .
C502 N2 C3 105.9(8) . .
C502 N2 Co01 137.7(6) . .
C3 N2 Co01 116.2(5) . .
C4 N5 C6 120.1(8) . .
C4 N5 Co01 114.3(6) . .
C6 N5 Co01 125.5(7) . .
C500 N12 C13 108.1(6) . .
C500 N12 Co02 136.2(6) . .
C13 N12 Co02 115.4(5) . .
C500 N15 C14 107.6(7) . .
C500 N15 Co01 136.4(6) . .
C14 N15 Co01 115.9(5) . .
C16 N17 C18 118.7(9) . .
C16 N17 Co02 116.5(6) . .
C18 N17 Co02 124.8(7) . .
C16 N21 C20 116.4(10) . .
C22 N23 C24 120.3(10) . .
C22 N24 C26 118.1(8) . .
C22 N24 Co01 117.1(6) . .
C26 N24 Co01 124.6(6) . .
C503 N32 C33 106.9(7) 2_656 .
C503 N32 Co01 138.7(6) 2_656 .
C33 N32 Co01 114.4(5) . .
C503 N35 C34 105.8(7) . .
C503 N35 Co02 139.2(5) . .
C34 N35 Co02 114.4(6) . .
C36 N37 C38 119.4(7) . .
C36 N37 Co01 115.3(6) . .
C38 N37 Co01 125.3(6) . .
C36 N41 C40 118.2(9) . .
C42 N43 C44 119.1(9) . .
C42 N44 C46 118.4(7) . .
C42 N44 Co02 116.0(6) . .
C46 N44 Co02 124.1(6) . .
C501 N52 C53 103.6(8) . .
C501 N52 Co02 139.2(7) . .
C53 N52 Co02 116.9(5) . .
C54 N55 C56 118.0(10) . .
C54 N59 C58 117.7(8) . .
C54 N59 Co02 114.8(6) . .
C58 N59 Co02 127.2(7) . .
C4 N91 C81 120.1(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 N2 1.876(7) .
Co01 N15 1.889(6) .
Co01 N32 1.913(7) .
Co01 N5 1.935(7) .
Co01 N24 1.951(7) .
Co01 N37 1.965(6) .
Co02 N52 1.860(7) .
Co02 N12 1.890(6) .
Co02 N35 1.900(7) .
Co02 N59 1.937(7) .
Co02 N44 1.946(7) .
Co02 N17 1.947(8) .
Co3 Cl7 2.272(3) .
Co3 Cl7 2.272(3) 2_655
Co3 Cl6 2.278(3) 2_655
Co3 Cl6 2.278(3) .
Cl4 Cl4 0.80(2) 6_575
C3 N2 1.373(10) .
C3 C3 1.381(17) 6_565
C3 C4 1.443(12) .
C4 N5 1.292(11) .
C4 N91 1.331(12) .
C6 N5 1.453(12) .
C6 C71 1.476(18) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C13 N12 1.379(11) .
C13 C14 1.396(11) .
C13 C16 1.461(11) .
C14 N15 1.381(11) .
C14 C22 1.474(12) .
C16 N17 1.275(11) .
C16 N21 1.353(13) .
C18 C19 1.471(17) .
C18 N17 1.478(11) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.382(19) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N21 1.530(15) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C22 N24 1.307(10) .
C22 N23 1.327(12) .
C24 C25 1.328(18) .
C24 N23 1.511(15) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.458(17) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N24 1.489(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C33 C34 1.364(11) 2_656
C33 N32 1.372(10) .
C33 C36 1.464(12) .
C34 C33 1.364(11) 2_656
C34 N35 1.382(9) .
C34 C42 1.472(11) .
C36 N37 1.265(11) .
C36 N41 1.353(11) .
C38 N37 1.436(10) .
C38 C39 1.562(13) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.427(15) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 N41 1.491(12) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C42 N44 1.307(11) .
C42 N43 1.324(11) .
C44 C45 1.356(15) .
C44 N43 1.505(12) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.434(13) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 N44 1.463(11) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C53 C53 1.351(16) 6_565
C53 N52 1.393(11) .
C53 C54 1.498(12) .
C54 N59 1.319(12) .
C54 N55 1.346(12) .
C56 C57 1.443(15) .
C56 N55 1.480(15) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.535(13) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 N59 1.440(10) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C62 S61 1.79(3) .
C62 S61 1.79(3) 6
C63 S61 1.49(6) .
C63 S61 1.49(6) 6
C71 C81 1.26(2) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C81 N91 1.493(16) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C91 S11 1.66(2) 5_777
C91 S11 1.66(2) .
C500 N15 1.342(9) .
C500 N12 1.352(9) .
C500 H500 0.9300 .
C501 N52 1.330(8) 6_565
C501 N52 1.330(8) .
C501 H501 0.9300 .
C502 N2 1.365(9) 6_565
C502 N2 1.365(9) .
C502 H502 0.9300 .
C503 N32 1.304(9) 2_656
C503 N35 1.316(9) .
C503 H503 0.9300 .
N32 C503 1.304(9) 2_656
O1 S11 1.50(3) .
O2 O2 0.86(4) 6
O2 S61 1.39(2) 6
O2 S61 1.74(2) .
O100 O101 1.59(4) .
O101 O104 1.75(4) 7_666
O101 O104 1.75(4) 4_656
O102 O104 1.58(4) .
O104 O104 1.59(3) 6_565
O104 O101 1.75(4) 7_666
S11 C91 1.66(2) 5_777
S11 S11 1.68(2) 5_777
S61 S61 1.253(16) 6
S61 O2 1.39(2) 6
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
N2 C3 C4 N5 -3.5(11) . .
C3 C3 C4 N5 173.7(4) 6_565 .
N2 C3 C4 N91 178.4(9) . .
C3 C3 C4 N91 -4.4(14) 6_565 .
N12 C13 C14 N15 -0.5(10) . .
C16 C13 C14 N15 176.7(11) . .
N12 C13 C14 C22 -178.1(11) . .
C16 C13 C14 C22 -1(2) . .
N12 C13 C16 N17 3.3(12) . .
C14 C13 C16 N17 -173.8(11) . .
N12 C13 C16 N21 -177.9(9) . .
C14 C13 C16 N21 5.0(19) . .
N17 C18 C19 C20 -42(2) . .
C18 C19 C20 N21 41(2) . .
N15 C14 C22 N24 -3.5(12) . .
C13 C14 C22 N24 174.0(11) . .
N15 C14 C22 N23 -178.1(10) . .
C13 C14 C22 N23 -0.5(19) . .
N23 C24 C25 C26 26(3) . .
C24 C25 C26 N24 -26(3) . .
C34 C33 C36 N37 -176.8(12) 2_656 .
N32 C33 C36 N37 3.5(13) . .
C34 C33 C36 N41 8(2) 2_656 .
N32 C33 C36 N41 -171.4(10) . .
N37 C38 C39 C40 53.7(12) . .
C38 C39 C40 N41 -54.8(14) . .
C33 C34 C42 N44 -169.2(11) 2_656 .
N35 C34 C42 N44 13.0(11) . .
C33 C34 C42 N43 10.1(18) 2_656 .
N35 C34 C42 N43 -167.7(9) . .
N43 C44 C45 C46 -13(3) . .
C44 C45 C46 N44 21(3) . .
C53 C53 C54 N59 -169.3(4) 6_565 .
N52 C53 C54 N59 6.4(10) . .
C53 C53 C54 N55 10.5(12) 6_565 .
N52 C53 C54 N55 -173.8(8) . .
N55 C56 C57 C58 54.1(15) . .
C56 C57 C58 N59 -54.3(14) . .
N5 C6 C71 C81 -10(3) . .
C6 C71 C81 N91 9(4) . .
N2 C502 N2 C3 -2.2(11) 6_565 .
N2 C502 N2 Co01 173.0(2) 6_565 .
C3 C3 N2 C502 1.3(6) 6_565 .
C4 C3 N2 C502 179.4(7) . .
C3 C3 N2 Co01 -175.1(2) 6_565 .
C4 C3 N2 Co01 3.1(8) . .
N15 Co01 N2 C502 92.4(9) . .
N32 Co01 N2 C502 0.0(9) . .
N5 Co01 N2 C502 -176.4(9) . .
N24 Co01 N2 C502 132(3) . .
N37 Co01 N2 C502 -81.9(9) . .
N15 Co01 N2 C3 -92.8(5) . .
N32 Co01 N2 C3 174.8(5) . .
N5 Co01 N2 C3 -1.6(5) . .
N24 Co01 N2 C3 -53(3) . .
N37 Co01 N2 C3 92.8(5) . .
N91 C4 N5 C6 -0.9(15) . .
C3 C4 N5 C6 -178.8(7) . .
N91 C4 N5 Co01 -179.7(10) . .
C3 C4 N5 Co01 2.3(10) . .
C71 C6 N5 C4 4.8(14) . .
C71 C6 N5 Co01 -176.5(9) . .
N2 Co01 N5 C4 -0.4(6) . .
N15 Co01 N5 C4 93.1(7) . .
N32 Co01 N5 C4 -47(4) . .
N24 Co01 N5 C4 174.8(6) . .
N37 Co01 N5 C4 -90.1(7) . .
N2 Co01 N5 C6 -179.3(7) . .
N15 Co01 N5 C6 -85.7(7) . .
N32 Co01 N5 C6 134(3) . .
N24 Co01 N5 C6 -4.0(7) . .
N37 Co01 N5 C6 91.1(7) . .
N15 C500 N12 C13 0.9(9) . .
N15 C500 N12 Co02 -172.3(6) . .
C14 C13 N12 C500 -0.2(9) . .
C16 C13 N12 C500 -178.3(7) . .
C14 C13 N12 Co02 174.6(6) . .
C16 C13 N12 Co02 -3.5(10) . .
N52 Co02 N12 C500 -2.1(8) . .
N35 Co02 N12 C500 -95.1(8) . .
N59 Co02 N12 C500 81.3(8) . .
N44 Co02 N12 C500 -127(4) . .
N17 Co02 N12 C500 175.1(8) . .
N52 Co02 N12 C13 -174.9(6) . .
N35 Co02 N12 C13 92.0(6) . .
N59 Co02 N12 C13 -91.5(6) . .
N44 Co02 N12 C13 60(4) . .
N17 Co02 N12 C13 2.2(6) . .
N12 C500 N15 C14 -1.2(9) . .
N12 C500 N15 Co01 175.4(6) . .
C13 C14 N15 C500 1.1(9) . .
C22 C14 N15 C500 179.4(7) . .
C13 C14 N15 Co01 -176.3(6) . .
C22 C14 N15 Co01 2.0(10) . .
N2 Co01 N15 C500 -0.5(8) . .
N32 Co01 N15 C500 93.9(8) . .
N5 Co01 N15 C500 -82.8(8) . .
N24 Co01 N15 C500 -176.6(8) . .
N37 Co01 N15 C500 124(2) . .
N2 Co01 N15 C14 175.9(6) . .
N32 Co01 N15 C14 -89.7(6) . .
N5 Co01 N15 C14 93.5(6) . .
N24 Co01 N15 C14 -0.2(6) . .
N37 Co01 N15 C14 -59(3) . .
N21 C16 N17 C18 1.4(17) . .
C13 C16 N17 C18 -179.9(8) . .
N21 C16 N17 Co02 179.7(9) . .
C13 C16 N17 Co02 -1.6(11) . .
C19 C18 N17 C16 19.5(15) . .
C19 C18 N17 Co02 -158.7(10) . .
N52 Co02 N17 C16 26(3) . .
N12 Co02 N17 C16 -0.3(7) . .
N35 Co02 N17 C16 -93.6(7) . .
N59 Co02 N17 C16 88.0(7) . .
N44 Co02 N17 C16 -176.0(7) . .
N52 Co02 N17 C18 -155(3) . .
N12 Co02 N17 C18 178.0(8) . .
N35 Co02 N17 C18 84.7(8) . .
N59 Co02 N17 C18 -93.7(8) . .
N44 Co02 N17 C18 2.2(8) . .
N17 C16 N21 C20 -2.1(19) . .
C13 C16 N21 C20 179.2(11) . .
C19 C20 N21 C16 -19(2) . .
N24 C22 N23 C24 6(2) . .
C14 C22 N23 C24 179.4(13) . .
C25 C24 N23 C22 -14(2) . .
N23 C22 N24 C26 -6.2(17) . .
C14 C22 N24 C26 179.7(8) . .
N23 C22 N24 Co01 177.6(10) . .
C14 C22 N24 Co01 3.5(11) . .
C25 C26 N24 C22 13.7(15) . .
C25 C26 N24 Co01 -170.4(10) . .
N2 Co01 N24 C22 -42(3) . .
N15 Co01 N24 C22 -2.0(7) . .
N32 Co01 N24 C22 90.2(7) . .
N5 Co01 N24 C22 -93.1(7) . .
N37 Co01 N24 C22 172.1(7) . .
N2 Co01 N24 C26 142(3) . .
N15 Co01 N24 C26 -177.9(8) . .
N32 Co01 N24 C26 -85.8(7) . .
N5 Co01 N24 C26 90.9(7) . .
N37 Co01 N24 C26 -3.9(8) . .
C34 C33 N32 C503 -1.1(10) 2_656 2_656
C36 C33 N32 C503 178.7(8) . 2_656
C34 C33 N32 Co01 -179.8(6) 2_656 .
C36 C33 N32 Co01 0.0(10) . .
N2 Co01 N32 C503 90.2(9) . 2_656
N15 Co01 N32 C503 -3.7(9) . 2_656
N5 Co01 N32 C503 136(3) . 2_656
N24 Co01 N32 C503 -85.3(9) . 2_656
N37 Co01 N32 C503 179.9(9) . 2_656
N2 Co01 N32 C33 -91.7(6) . .
N15 Co01 N32 C33 174.4(6) . .
N5 Co01 N32 C33 -46(4) . .
N24 Co01 N32 C33 92.8(6) . .
N37 Co01 N32 C33 -2.1(6) . .
N32 C503 N35 C34 1.4(9) 2_656 .
N32 C503 N35 Co02 -169.3(6) 2_656 .
C33 C34 N35 C503 -2.1(10) 2_656 .
C42 C34 N35 C503 176.4(7) . .
C33 C34 N35 Co02 171.3(6) 2_656 .
C42 C34 N35 Co02 -10.2(10) . .
N52 Co02 N35 C503 -95.9(9) . .
N12 Co02 N35 C503 -3.0(9) . .
N59 Co02 N35 C503 -124(4) . .
N44 Co02 N35 C503 174.3(9) . .
N17 Co02 N35 C503 78.6(9) . .
N52 Co02 N35 C34 93.9(6) . .
N12 Co02 N35 C34 -173.3(6) . .
N59 Co02 N35 C34 65(4) . .
N44 Co02 N35 C34 4.1(6) . .
N17 Co02 N35 C34 -91.7(6) . .
N41 C36 N37 C38 -8.9(17) . .
C33 C36 N37 C38 176.7(9) . .
N41 C36 N37 Co01 169.1(11) . .
C33 C36 N37 Co01 -5.3(12) . .
C39 C38 N37 C36 -20.6(13) . .
C39 C38 N37 Co01 161.7(7) . .
N2 Co01 N37 C36 98.5(8) . .
N15 Co01 N37 C36 -26(3) . .
N32 Co01 N37 C36 4.2(7) . .
N5 Co01 N37 C36 -179.2(8) . .
N24 Co01 N37 C36 -84.9(8) . .
N2 Co01 N37 C38 -83.7(8) . .
N15 Co01 N37 C38 151(2) . .
N32 Co01 N37 C38 -178.0(8) . .
N5 Co01 N37 C38 -1.4(8) . .
N24 Co01 N37 C38 92.9(8) . .
N37 C36 N41 C40 7(2) . .
C33 C36 N41 C40 -178.9(11) . .
C39 C40 N41 C36 27.0(18) . .
N44 C42 N43 C44 4.4(17) . .
C34 C42 N43 C44 -174.8(11) . .
C45 C44 N43 C42 -1(2) . .
N43 C42 N44 C46 4.3(15) . .
C34 C42 N44 C46 -176.5(8) . .
N43 C42 N44 Co02 170.8(9) . .
C34 C42 N44 Co02 -9.9(10) . .
C45 C46 N44 C42 -15.2(16) . .
C45 C46 N44 Co02 179.4(11) . .
N52 Co02 N44 C42 -89.2(7) . .
N12 Co02 N44 C42 36(4) . .
N35 Co02 N44 C42 3.6(7) . .
N59 Co02 N44 C42 -172.7(7) . .
N17 Co02 N44 C42 93.2(7) . .
N52 Co02 N44 C46 76.5(8) . .
N12 Co02 N44 C46 -158(3) . .
N35 Co02 N44 C46 169.3(8) . .
N59 Co02 N44 C46 -7.0(8) . .
N17 Co02 N44 C46 -101.1(8) . .
N52 C501 N52 C53 1.2(11) 6_565 .
N52 C501 N52 Co02 -171.6(3) 6_565 .
C53 C53 N52 C501 -0.7(6) 6_565 .
C54 C53 N52 C501 -177.8(7) . .
C53 C53 N52 Co02 174.0(3) 6_565 .
C54 C53 N52 Co02 -3.1(8) . .
N12 Co02 N52 C501 -99.6(9) . .
N35 Co02 N52 C501 -6.1(9) . .
N59 Co02 N52 C501 171.9(9) . .
N44 Co02 N52 C501 76.4(9) . .
N17 Co02 N52 C501 -126(3) . .
N12 Co02 N52 C53 88.3(5) . .
N35 Co02 N52 C53 -178.2(5) . .
N59 Co02 N52 C53 -0.3(5) . .
N44 Co02 N52 C53 -95.8(6) . .
N17 Co02 N52 C53 62(3) . .
N59 C54 N55 C56 0.9(16) . .
C53 C54 N55 C56 -178.8(10) . .
C57 C56 N55 C54 -28.7(17) . .
N55 C54 N59 C58 -0.5(14) . .
C53 C54 N59 C58 179.2(7) . .
N55 C54 N59 Co02 173.4(8) . .
C53 C54 N59 Co02 -6.8(9) . .
C57 C58 N59 C54 26.4(12) . .
C57 C58 N59 Co02 -146.7(7) . .
N52 Co02 N59 C54 4.1(6) . .
N12 Co02 N59 C54 -88.7(6) . .
N35 Co02 N59 C54 33(4) . .
N44 Co02 N59 C54 93.7(6) . .
N17 Co02 N59 C54 -170.2(6) . .
N52 Co02 N59 C58 177.4(7) . .
N12 Co02 N59 C58 84.6(7) . .
N35 Co02 N59 C58 -154(4) . .
N44 Co02 N59 C58 -93.0(7) . .
N17 Co02 N59 C58 3.1(7) . .
N5 C4 N91 C81 0(2) . .
C3 C4 N91 C81 177.9(14) . .
C71 C81 N91 C4 -4(3) . .
