#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515636.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_1515636
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            'C132 H168 Cl12 Co8 N72 O40'
_chemical_formula_weight         4300.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-09-02 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.116(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.008(8)
_cell_length_b                   19.253(5)
_cell_length_c                   32.654(7)
_cell_measurement_temperature    100(2)
_cell_volume                     18633(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1568
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48750
_diffrn_reflns_theta_full        55.09
_diffrn_reflns_theta_max         55.09
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    7.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             8816
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         11569
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0961P)²+49.0272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                7037
_reflns_number_total             11569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00269d.txt
_cod_data_source_block           1f
_cod_original_cell_volume        18633(7)
_cod_database_code               1515636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.36601(4) 0.14912(6) 0.15675(4) 0.0225(3) Uani 1 1 d .
Co2 Co 0.22839(4) 0.51481(6) 0.01444(4) 0.0231(3) Uani 1 1 d .
Co3 Co 0.40164(4) 0.37469(6) 0.05090(4) 0.0225(3) Uani 1 1 d .
Co4 Co 0.19189(4) 0.29134(7) 0.11887(4) 0.0251(3) Uani 1 1 d .
C1 C 0.3186(2) 0.0904(4) 0.0612(3) 0.0233(19) Uani 1 1 d .
H1 H 0.3249 0.1258 0.0445 0.028 Uiso 1 1 calc R
C2 C 0.3164(3) 0.0309(4) 0.1169(3) 0.028(2) Uani 1 1 d .
C3 C 0.2921(2) -0.0039(4) 0.0770(3) 0.0246(19) Uani 1 1 d .
C4 C 0.2640(2) -0.0663(4) 0.0614(3) 0.027(2) Uani 1 1 d .
C5 C 0.2216(3) -0.1614(5) 0.0727(3) 0.040(2) Uani 1 1 d .
H5A H 0.1894 -0.1481 0.0610 0.048 Uiso 1 1 calc R
H5B H 0.2288 -0.1945 0.0982 0.048 Uiso 1 1 calc R
C6 C 0.2296(3) -0.1955(4) 0.0352(3) 0.038(2) Uani 1 1 d .
H6A H 0.2072 -0.2331 0.0211 0.046 Uiso 1 1 calc R
H6B H 0.2601 -0.2164 0.0483 0.046 Uiso 1 1 calc R
C7 C 0.2254(3) -0.1429(4) -0.0010(3) 0.034(2) Uani 1 1 d .
H7A H 0.2340 -0.1650 -0.0234 0.041 Uiso 1 1 calc R
H7B H 0.1936 -0.1276 -0.0174 0.041 Uiso 1 1 calc R
C8 C 0.3316(3) 0.0223(5) 0.1664(3) 0.030(2) Uani 1 1 d .
C9 C 0.3648(3) 0.0768(4) 0.2392(3) 0.033(2) Uani 1 1 d .
H9A H 0.3589 0.1231 0.2486 0.040 Uiso 1 1 calc R
H9B H 0.3976 0.0675 0.2559 0.040 Uiso 1 1 calc R
C10 C 0.3392(4) 0.0225(5) 0.2515(3) 0.056(3) Uani 1 1 d .
H10A H 0.3072 0.0365 0.2396 0.068 Uiso 1 1 calc R
H10B H 0.3518 0.0189 0.2851 0.068 Uiso 1 1 calc R
C11 C 0.3423(4) -0.0478(5) 0.2318(3) 0.060(3) Uani 1 1 d .
H11A H 0.3739 -0.0644 0.2458 0.071 Uiso 1 1 calc R
H11B H 0.3235 -0.0824 0.2380 0.071 Uiso 1 1 calc R
C12 C 0.2707(3) 0.2076(4) 0.1204(2) 0.0236(19) Uani 1 1 d .
H12 H 0.2556 0.1787 0.0945 0.028 Uiso 1 1 calc R
C13 C 0.2837(3) 0.2884(4) 0.1714(2) 0.0226(18) Uani 1 1 d .
C14 C 0.3229(3) 0.2523(4) 0.1825(2) 0.027(2) Uani 1 1 d .
C15 C 0.2685(3) 0.3471(4) 0.1881(3) 0.030(2) Uani 1 1 d .
C16 C 0.2058(3) 0.4112(5) 0.1856(3) 0.040(2) Uani 1 1 d .
H16A H 0.2035 0.3993 0.2140 0.048 Uiso 1 1 calc R
H16B H 0.1752 0.4220 0.1617 0.048 Uiso 1 1 calc R
C17 C 0.2361(3) 0.4748(5) 0.1939(3) 0.043(2) Uani 1 1 d .
H17A H 0.2378 0.4881 0.1654 0.052 Uiso 1 1 calc R
H17B H 0.2238 0.5145 0.2040 0.052 Uiso 1 1 calc R
C18 C 0.2825(3) 0.4562(5) 0.2302(3) 0.043(2) Uani 1 1 d .
H18A H 0.3039 0.4942 0.2333 0.052 Uiso 1 1 calc R
H18B H 0.2815 0.4507 0.2599 0.052 Uiso 1 1 calc R
C19 C 0.3693(3) 0.2502(4) 0.2188(3) 0.028(2) Uani 1 1 d .
C20 C 0.4432(3) 0.2035(4) 0.2443(3) 0.034(2) Uani 1 1 d .
H20A H 0.4623 0.1942 0.2286 0.041 Uiso 1 1 calc R
H20B H 0.4469 0.1643 0.2653 0.041 Uiso 1 1 calc R
C21 C 0.4582(3) 0.2702(5) 0.2713(3) 0.043(2) Uani 1 1 d .
H21A H 0.4894 0.2648 0.2956 0.051 Uiso 1 1 calc R
H21B H 0.4582 0.3084 0.2509 0.051 Uiso 1 1 calc R
C22 C 0.4271(3) 0.2877(6) 0.2920(3) 0.056(3) Uani 1 1 d .
H22A H 0.4298 0.2524 0.3151 0.067 Uiso 1 1 calc R
H22B H 0.4351 0.3335 0.3072 0.067 Uiso 1 1 calc R
C23 C 0.3062(3) 0.4262(4) 0.0204(3) 0.0236(19) Uani 1 1 d .
H23 H 0.2913 0.4005 -0.0070 0.028 Uiso 1 1 calc R
C24 C 0.3172(2) 0.4976(4) 0.0760(2) 0.0236(19) Uani 1 1 d .
C25 C 0.3584(3) 0.4672(4) 0.0836(2) 0.027(2) Uani 1 1 d .
C26 C 0.2996(3) 0.5454(4) 0.0980(3) 0.0255(19) Uani 1 1 d .
C27 C 0.2356(3) 0.6115(4) 0.0907(3) 0.032(2) Uani 1 1 d .
H27A H 0.2176 0.5846 0.1028 0.038 Uiso 1 1 calc R
H27B H 0.2145 0.6416 0.0658 0.038 Uiso 1 1 calc R
C28 C 0.2692(3) 0.6569(5) 0.1285(3) 0.043(2) Uani 1 1 d .
H28A H 0.2827 0.6909 0.1153 0.051 Uiso 1 1 calc R
H28B H 0.2535 0.6830 0.1433 0.051 Uiso 1 1 calc R
C29 C 0.3060(3) 0.6129(5) 0.1634(3) 0.044(2) Uani 1 1 d .
H29A H 0.3301 0.6432 0.1852 0.053 Uiso 1 1 calc R
H29B H 0.2935 0.5853 0.1808 0.053 Uiso 1 1 calc R
C30 C 0.4063(3) 0.4708(5) 0.1164(3) 0.031(2) Uani 1 1 d .
C31 C 0.4695(3) 0.5185(5) 0.1822(3) 0.051(3) Uani 1 1 d .
H31A H 0.4874 0.5495 0.1723 0.061 Uiso 1 1 calc R
H31B H 0.4724 0.5353 0.2121 0.061 Uiso 1 1 calc R
C32 C 0.4868(3) 0.4470(5) 0.1870(3) 0.042(2) Uani 1 1 d .
H32A H 0.4713 0.4172 0.2004 0.050 Uiso 1 1 calc R
H32B H 0.5195 0.4464 0.2077 0.050 Uiso 1 1 calc R
C33 C 0.4789(2) 0.4191(5) 0.1414(3) 0.035(2) Uani 1 1 d .
H33A H 0.4977 0.4452 0.1299 0.041 Uiso 1 1 calc R
H33B H 0.4882 0.3698 0.1445 0.041 Uiso 1 1 calc R
C34 C 0.3862(3) 0.4425(4) -0.0300(3) 0.027(2) Uani 1 1 d .
C35 C 0.4299(3) 0.5170(4) 0.0326(3) 0.033(2) Uani 1 1 d .
H35A H 0.4572 0.5102 0.0617 0.040 Uiso 1 1 calc R
H35B H 0.4086 0.5465 0.0388 0.040 Uiso 1 1 calc R
C36 C 0.4425(3) 0.5530(5) -0.0015(3) 0.045(2) Uani 1 1 d .
H36A H 0.4554 0.5993 0.0103 0.054 Uiso 1 1 calc R
H36B H 0.4655 0.5253 -0.0059 0.054 Uiso 1 1 calc R
C37 C 0.4013(3) 0.5609(5) -0.0462(3) 0.044(2) Uani 1 1 d .
H37A H 0.3801 0.5941 -0.0430 0.052 Uiso 1 1 calc R
H37B H 0.4100 0.5790 -0.0696 0.052 Uiso 1 1 calc R
C38 C 0.3675(2) 0.3734(4) -0.0430(3) 0.0251(19) Uani 1 1 d .
C39 C 0.3483(2) 0.3332(4) -0.0819(2) 0.0249(19) Uani 1 1 d .
C40 C 0.3487(2) 0.2734(4) -0.0249(2) 0.0236(19) Uani 1 1 d .
H40 H 0.3443 0.2369 -0.0078 0.028 Uiso 1 1 calc R
C41 C 0.3391(3) 0.3367(5) -0.1302(3) 0.030(2) Uani 1 1 d .
C42 C 0.3445(4) 0.3917(5) -0.1939(3) 0.054(3) Uani 1 1 d .
H42A H 0.3682 0.3670 -0.1989 0.065 Uiso 1 1 calc R
H42B H 0.3433 0.4403 -0.2043 0.065 Uiso 1 1 calc R
C43 C 0.3001(4) 0.3574(5) -0.2204(3) 0.058(3) Uani 1 1 d .
H43A H 0.2934 0.3561 -0.2531 0.070 Uiso 1 1 calc R
H43B H 0.2761 0.3847 -0.2174 0.070 Uiso 1 1 calc R
C44 C 0.3004(3) 0.2843(5) -0.2034(3) 0.038(2) Uani 1 1 d .
H44A H 0.2696 0.2644 -0.2189 0.045 Uiso 1 1 calc R
H44B H 0.3209 0.2551 -0.2108 0.045 Uiso 1 1 calc R
C45 C 0.2232(2) 0.3880(4) 0.0663(2) 0.0188(17) Uani 1 1 d .
H45 H 0.2515 0.3674 0.0727 0.023 Uiso 1 1 calc R
C46 C 0.1572(2) 0.4075(4) 0.0640(3) 0.027(2) Uani 1 1 d .
C47 C 0.1652(3) 0.4579(4) 0.0399(3) 0.029(2) Uani 1 1 d .
C48 C 0.1436(3) 0.5187(5) 0.0124(3) 0.039(2) Uani 1 1 d .
C49 C 0.1495(3) 0.6159(4) -0.0312(3) 0.035(2) Uani 1 1 d .
H49A H 0.1640 0.6215 -0.0518 0.042 Uiso 1 1 calc R
H49B H 0.1557 0.6582 -0.0121 0.042 Uiso 1 1 calc R
C50 C 0.0994(4) 0.6073(7) -0.0589(5) 0.094(5) Uani 1 1 d .
H50A H 0.0864 0.6507 -0.0759 0.113 Uiso 1 1 calc R
H50B H 0.0934 0.5695 -0.0814 0.113 Uiso 1 1 calc R
C51 C 0.0776(4) 0.5909(7) -0.0292(6) 0.120(7) Uani 1 1 d .
H51A H 0.0783 0.6324 -0.0111 0.144 Uiso 1 1 calc R
H51B H 0.0457 0.5782 -0.0483 0.144 Uiso 1 1 calc R
C52 C 0.0544(6) 0.4085(12) 0.0860(8) 0.211(14) Uani 1 1 d .
H52A H 0.0560 0.4398 0.1107 0.253 Uiso 1 1 calc R
H52B H 0.0243 0.4147 0.0599 0.253 Uiso 1 1 calc R
C53 C 0.0577(5) 0.3462(8) 0.0999(7) 0.124(7) Uani 1 1 d .
H53A H 0.0373 0.3181 0.0735 0.149 Uiso 1 1 calc R
H53B H 0.0447 0.3452 0.1221 0.149 Uiso 1 1 calc R
C54 C 0.1013(3) 0.3077(6) 0.1215(3) 0.053(3) Uani 1 1 d .
H54A H 0.1146 0.3138 0.1550 0.063 Uiso 1 1 calc R
H54B H 0.0956 0.2575 0.1148 0.063 Uiso 1 1 calc R
C55 C 0.3673(2) 0.2719(4) 0.0988(2) 0.0194(18) Uani 1 1 d .
H55 H 0.3406 0.2953 0.0955 0.023 Uiso 1 1 calc R
C56 C 0.4294(3) 0.2479(4) 0.0945(3) 0.028(2) Uani 1 1 d .
C57 C 0.4204(3) 0.1948(4) 0.1174(2) 0.0243(19) Uani 1 1 d .
C58 C 0.4393(3) 0.1287(4) 0.1385(3) 0.030(2) Uani 1 1 d .
C59 C 0.4911(4) 0.0313(6) 0.1506(4) 0.061(3) Uani 1 1 d .
H59A H 0.5235 0.0291 0.1579 0.074 Uiso 1 1 calc R
H59B H 0.4753 -0.0062 0.1285 0.074 Uiso 1 1 calc R
C60 C 0.4368(3) 0.0344(4) 0.1838(3) 0.037(2) Uani 1 1 d .
H60A H 0.4172 -0.0022 0.1633 0.045 Uiso 1 1 calc R
H60B H 0.4347 0.0317 0.2130 0.045 Uiso 1 1 calc R
C61 C 0.4852(3) 0.0216(6) 0.1923(3) 0.057(3) Uani 1 1 d .
H61A H 0.5053 0.0540 0.2161 0.068 Uiso 1 1 calc R
H61B H 0.4940 -0.0264 0.2037 0.068 Uiso 1 1 calc R
C62 C 0.4647(3) 0.2691(5) 0.0810(3) 0.031(2) Uani 1 1 d .
C63 C 0.4872(3) 0.3490(5) 0.0396(3) 0.035(2) Uani 1 1 d .
H63A H 0.5077 0.3847 0.0602 0.042 Uiso 1 1 calc R
H63B H 0.4702 0.3703 0.0092 0.042 Uiso 1 1 calc R
C64 C 0.5145(3) 0.2892(5) 0.0359(4) 0.059(3) Uani 1 1 d .
H64A H 0.4944 0.2568 0.0121 0.071 Uiso 1 1 calc R
H64B H 0.5372 0.3068 0.0263 0.071 Uiso 1 1 calc R
C65 C 0.5375(3) 0.2515(6) 0.0792(4) 0.064(3) Uani 1 1 d .
H65A H 0.5612 0.2810 0.1021 0.076 Uiso 1 1 calc R
H65B H 0.5519 0.2089 0.0747 0.076 Uiso 1 1 calc R
C086 C 0.1239(3) 0.3885(6) 0.0799(3) 0.047(3) Uani 1 1 d .
Cl1 Cl 0.88803(9) 0.9724(2) 0.23002(11) 0.0871(11) Uani 1 1 d .
Cl2 Cl 0.71112(9) 0.46519(16) 0.15320(8) 0.0653(8) Uani 1 1 d .
Cl3 Cl 0.10506(18) 0.7887(3) 0.9818(2) 0.0756(16) Uani 0.60 1 d P
Cl4 Cl 0.4704(2) 0.0947(3) 0.03341(17) 0.0588(15) Uani 0.50 1 d P
Cl5 Cl 0.5808(3) 0.1321(5) 0.1574(2) 0.165(3) Uani 0.70 1 d P
Cl6 Cl 0.1471(3) 0.2356(6) 0.4099(3) 0.226(5) Uani 0.80 1 d P
Cl9 Cl 0.9248(4) 0.1303(8) 0.2521(4) 0.143(4) Uani 0.40 1 d P
Cl11 Cl 0.2500 0.2500 0.0000 0.0404(8) Uani 1 2 d S
Cl12 Cl 0.0840(4) 0.1662(5) 0.3337(4) 0.146(3) Uani 0.50 1 d P
N1 N 0.33229(19) 0.0912(3) 0.10617(19) 0.0227(15) Uani 1 1 d .
N2 N 0.2948(2) 0.0327(3) 0.0427(2) 0.0239(15) Uani 1 1 d .
N3 N 0.31467(19) 0.2021(3) 0.1498(2) 0.0234(15) Uani 1 1 d .
N4 N 0.2509(2) 0.2597(3) 0.13270(19) 0.0235(15) Uani 1 1 d .
N5 N 0.2543(2) -0.0826(3) 0.0193(2) 0.0256(16) Uani 1 1 d .
N6 N 0.2501(2) -0.0993(3) 0.0892(2) 0.0310(17) Uani 1 1 d .
N7 N 0.3262(2) -0.0388(4) 0.1829(2) 0.0389(18) Uani 1 1 d .
N8 N 0.3515(2) 0.0771(3) 0.1901(2) 0.0279(16) Uani 1 1 d .
N9 N 0.3959(2) 0.2083(3) 0.2106(2) 0.0270(16) Uani 1 1 d .
N10 N 0.3812(2) 0.2892(4) 0.2561(2) 0.0385(19) Uani 1 1 d D
N11 N 0.2982(3) 0.3918(4) 0.2184(2) 0.0369(19) Uani 1 1 d .
N12 N 0.2242(2) 0.3519(3) 0.1711(2) 0.0297(17) Uani 1 1 d .
N13 N 0.3501(2) 0.4210(3) 0.04866(19) 0.0223(15) Uani 1 1 d .
N14 N 0.28608(19) 0.4720(3) 0.03577(19) 0.0226(15) Uani 1 1 d .
N15 N 0.2578(2) 0.5637(3) 0.0724(2) 0.0276(16) Uani 1 1 d .
N16 N 0.3245(2) 0.5667(4) 0.1409(2) 0.0395(19) Uani 1 1 d D
N17 N 0.4212(2) 0.5200(4) 0.1480(2) 0.044(2) Uani 1 1 d .
N18 N 0.4309(2) 0.4249(3) 0.1081(2) 0.0278(16) Uani 1 1 d .
N19 N 0.45571(19) 0.3260(3) 0.0575(2) 0.0235(15) Uani 1 1 d .
N20 N 0.5030(3) 0.2333(4) 0.0949(3) 0.047(2) Uani 1 1 d D
N21 N 0.4725(2) 0.0991(4) 0.1304(3) 0.047(2) Uani 1 1 d .
N22 N 0.4212(2) 0.1024(3) 0.16306(19) 0.0236(15) Uani 1 1 d .
N23 N 0.3953(2) 0.2956(3) 0.08261(19) 0.0212(15) Uani 1 1 d .
N24 N 0.3812(2) 0.2120(3) 0.12012(19) 0.0220(15) Uani 1 1 d .
N25 N 0.36829(19) 0.3339(3) -0.00783(19) 0.0211(15) Uani 1 1 d .
N26 N 0.3361(2) 0.2717(3) -0.0698(2) 0.0258(16) Uani 1 1 d .
N27 N 0.3152(2) 0.2843(3) -0.1541(2) 0.0269(16) Uani 1 1 d .
N28 N 0.3550(2) 0.3904(4) -0.1455(2) 0.0405(19) Uani 1 1 d .
N29 N 0.3799(2) 0.4929(4) -0.0601(2) 0.0397(19) Uani 1 1 d D
N30 N 0.4092(2) 0.4503(3) 0.0149(2) 0.0249(15) Uani 1 1 d .
N31 N 0.2071(2) 0.4456(3) 0.0418(2) 0.0234(15) Uani 1 1 d .
N32 N 0.1939(2) 0.3638(3) 0.0805(2) 0.0245(15) Uani 1 1 d .
N33 N 0.1336(2) 0.3320(4) 0.1048(2) 0.0296(17) Uani 1 1 d .
N34 N 0.0894(4) 0.4303(7) 0.0714(5) 0.134(6) Uani 1 1 d .
N35 N 0.1004(3) 0.5339(5) 0.0012(4) 0.073(3) Uani 1 1 d D
N36 N 0.1688(2) 0.5544(3) -0.0015(2) 0.0308(17) Uani 1 1 d .
O1 O -0.0027(6) 0.2020(9) 0.3213(6) 0.103(5) Uiso 0.55 1 d P
O6 O 0.5838(4) 0.4549(6) 0.1642(4) 0.116(3) Uiso 1 1 d .
O8 O 0.6809(5) 0.2230(8) 0.2030(5) 0.093(4) Uiso 0.70 1 d P
O9 O 0.6720(5) 0.2135(8) 0.1760(6) 0.107(4) Uiso 0.78 1 d P
O10 O 0.6624(7) 0.1345(12) 0.1468(8) 0.121(7) Uiso 0.50 1 d P
O11 O 0.6370(7) 0.2561(12) 0.0742(8) 0.117(7) Uiso 0.50 1 d P
O13 O 0.5764(4) 0.0833(7) 0.0731(4) 0.091(4) Uiso 0.70 1 d P
O14 O 0.5902(11) 0.0388(17) 0.1125(10) 0.086(9) Uiso 0.30 1 d P
O16 O 0.8181(6) 0.3002(9) 0.1853(6) 0.118(6) Uiso 0.70 1 d P
O17 O 0.8840(8) 0.2579(13) 0.2639(8) 0.038(5) Uiso 0.30 1 d P
O18 O 0.9093(14) 0.291(2) 0.2796(13) 0.070(11) Uiso 0.20 1 d P
O29 O 0.6333(4) 0.1911(8) 0.0668(5) 0.095(4) Uiso 0.70 1 d P
O101 O 0.5457(4) 0.5680(7) 0.1047(4) 0.109(4) Uiso 1 1 d .
O102 O 0.6431(6) 0.3550(10) 0.1452(6) 0.139(6) Uiso 0.70 1 d P
O103 O 0.8377(9) 0.2742(13) 0.2125(9) 0.059(6) Uiso 0.30 1 d P
O104 O -0.0553(13) 0.366(2) 0.2184(19) 0.121(15) Uiso 0.30 1 d P
O107 O 0.4925(5) 0.0629(8) 0.0468(5) 0.089(5) Uiso 0.70 1 d P
O108 O -0.0594(10) 0.3532(18) 0.1938(13) 0.164(11) Uiso 0.60 1 d P
O109 O 0.6498(15) 0.254(3) 0.1504(16) 0.094(13) Uiso 0.20 1 d P
O110 O 0.0086(6) 0.1701(10) 0.4062(6) 0.232(8) Uiso 1 1 d .
O111 O 0.5561(9) 0.5225(17) 0.1143(12) 0.018(7) Uiso 0.20 1 d P
O112 O 0.7520(4) 0.3222(5) 0.2025(3) 0.100(3) Uiso 1 1 d .
O200 O 0.8817(7) 0.9321(13) 0.2022(8) 0.014(6) Uiso 0.20 1 d P
O203 O 0.921(2) 0.060(3) 0.273(2) 0.130(19) Uiso 0.20 1 d P
O205 O 0.6352(6) 0.3750(10) 0.1683(7) 0.095(6) Uiso 0.50 1 d P
O300 O -0.034(4) 0.313(6) 0.197(4) 0.24(4) Uiso 0.20 1 d P
O301 O 0.010(2) 0.307(3) 0.345(2) 0.24(3) Uiso 0.30 1 d P
O302 O 0.910(2) 0.232(3) 0.264(2) 0.21(2) Uiso 0.30 1 d P
O303 O 0.112(2) 0.181(3) 0.391(2) 0.15(2) Uiso 0.20 1 d P
O304 O 0.6260(10) 0.2261(19) 0.0478(11) 0.043(8) Uiso 0.20 1 d P
O305 O 0.6507(15) 0.137(3) 0.1119(18) 0.098(14) Uiso 0.20 1 d P
O400 O 0.8550(4) 0.3383(6) 0.1383(4) 0.131(4) Uiso 1 1 d .
O401 O -0.0358(3) 0.3553(4) 0.2977(4) 0.092(3) Uani 1 1 d .
O555 O 0.4889(16) 0.031(3) 0.0153(16) 0.025(12) Uiso 0.10 1 d P
O556 O 0.6008(14) 0.420(2) 0.1683(13) 0.006(10) Uiso 0.10 1 d P
O558 O 0.013(2) 0.225(4) 0.428(2) 0.055(18) Uiso 0.10 1 d P
O559 O 0.6936(13) 0.267(2) 0.2084(13) 0.005(9) Uiso 0.10 1 d P
O560 O 0.954(5) 0.187(8) 0.243(5) 0.19(6) Uiso 0.10 1 d P
O561 O 0.9344(17) 0.103(3) 0.2899(18) 0.026(13) Uiso 0.10 1 d P
O562 O -0.051(2) 0.376(4) 0.254(3) 0.062(19) Uiso 0.10 1 d P
O563 O 0.051(3) 0.209(5) 0.323(3) 0.08(2) Uiso 0.10 1 d P
O564 O 0.5528(6) 0.5518(10) 0.0897(6) 0.019(4) Uiso 0.30 1 d P
O600 O -0.040(2) 0.181(4) 0.325(2) 0.17(2) Uiso 0.20 1 d P
O601 O 0.777(2) 0.311(4) 0.194(2) 0.054(18) Uiso 0.10 1 d P
O602 O 0.679(3) 0.417(4) 0.141(3) 0.08(2) Uiso 0.10 1 d P
O604 O 0.829(2) 0.308(3) 0.168(2) 0.040(16) Uiso 0.10 1 d P
O605 O 0.566(2) 0.063(3) 0.099(2) 0.13(2) Uiso 0.20 1 d P
O606 O 0.876(3) 0.276(5) 0.243(4) 0.19(4) Uiso 0.20 1 d P
O607 O -0.062(5) 0.369(7) 0.161(5) 0.31(7) Uiso 0.20 1 d P
O701 O 0.102(3) 0.810(5) 0.960(3) 0.07(3) Uiso 0.10 1 d P
O702 O 0.5624(18) 0.505(3) 0.133(2) 0.028(17) Uiso 0.10 1 d P
O703 O 0.725(3) 0.280(5) 0.197(3) 0.08(2) Uiso 0.10 1 d P
O704 O 0.036(2) 0.228(4) 0.379(2) 0.16(2) Uiso 0.20 1 d P
O705 O -0.044(3) 0.158(5) 0.362(3) 0.02(2) Uiso 0.05 1 d P
H101 H 0.327(3) 0.392(4) 0.221(2) 0.025 Uiso 1 1 d .
H102 H 0.3589(17) 0.292(4) 0.263(2) 0.025 Uiso 1 1 d D
H103 H 0.508(2) 0.198(2) 0.113(2) 0.025 Uiso 1 1 d D
H202 H 0.085(2) 0.496(2) -0.002(2) 0.025 Uiso 1 1 d D
H200 H 0.3485(15) 0.543(3) 0.158(2) 0.025 Uiso 1 1 d D
H201 H 0.3564(15) 0.493(4) -0.0863(12) 0.025 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
N1 Co1 N3 93.5(3) . .
N1 Co1 N24 92.4(3) . .
N3 Co1 N24 92.9(3) . .
N1 Co1 N8 82.8(3) . .
N3 Co1 N8 91.3(3) . .
N24 Co1 N8 173.8(3) . .
N1 Co1 N9 174.4(3) . .
N3 Co1 N9 82.3(3) . .
N24 Co1 N9 91.5(3) . .
N8 Co1 N9 93.6(3) . .
N1 Co1 N22 89.1(3) . .
N3 Co1 N22 174.8(3) . .
N24 Co1 N22 82.5(3) . .
N8 Co1 N22 93.5(3) . .
N9 Co1 N22 95.4(3) . .
N31 Co2 N14 92.4(3) . .
N31 Co2 N2 92.9(3) . 7
N14 Co2 N2 93.2(3) . 7
N31 Co2 N15 90.7(3) . .
N14 Co2 N15 82.1(3) . .
N2 Co2 N15 174.3(3) 7 .
N31 Co2 N5 174.4(3) . 7
N14 Co2 N5 90.1(3) . 7
N2 Co2 N5 81.9(3) 7 7
N15 Co2 N5 94.6(3) . 7
N31 Co2 N36 82.0(3) . .
N14 Co2 N36 173.6(3) . .
N2 Co2 N36 90.2(3) 7 .
N15 Co2 N36 94.8(3) . .
N5 Co2 N36 95.7(3) 7 .
N13 Co3 N23 94.9(3) . .
N13 Co3 N25 92.5(3) . .
N23 Co3 N25 93.7(3) . .
N13 Co3 N18 82.0(3) . .
N23 Co3 N18 90.1(3) . .
N25 Co3 N18 173.6(3) . .
N13 Co3 N19 176.2(3) . .
N23 Co3 N19 82.5(3) . .
N25 Co3 N19 90.5(3) . .
N18 Co3 N19 95.2(3) . .
N13 Co3 N30 88.6(3) . .
N23 Co3 N30 175.0(3) . .
N25 Co3 N30 82.6(3) . .
N18 Co3 N30 93.9(3) . .
N19 Co3 N30 94.1(3) . .
N32 Co4 N26 93.3(3) . 7
N32 Co4 N4 93.6(3) . .
N26 Co4 N4 93.6(3) 7 .
N32 Co4 N27 175.2(3) . 7
N26 Co4 N27 83.0(3) 7 7
N4 Co4 N27 89.9(3) . 7
N32 Co4 N33 82.3(3) . .
N26 Co4 N33 89.7(3) 7 .
N4 Co4 N33 174.9(3) . .
N27 Co4 N33 94.4(3) 7 .
N32 Co4 N12 88.5(3) . .
N26 Co4 N12 176.1(3) 7 .
N4 Co4 N12 82.8(3) . .
N27 Co4 N12 95.3(3) 7 .
N33 Co4 N12 94.0(3) . .
N1 C1 N2 110.6(7) . .
C3 C2 N1 107.3(6) . .
C3 C2 C8 139.7(8) . .
N1 C2 C8 112.9(7) . .
N2 C3 C2 108.0(7) . .
N2 C3 C4 113.6(6) . .
C2 C3 C4 138.4(8) . .
N5 C4 N6 126.9(7) . .
N5 C4 C3 112.7(7) . .
N6 C4 C3 120.3(7) . .
N6 C5 C6 109.7(7) . .
C5 C6 C7 110.7(7) . .
N5 C7 C6 111.1(6) . .
N8 C8 N7 126.4(7) . .
N8 C8 C2 113.6(7) . .
N7 C8 C2 120.0(8) . .
N8 C9 C10 111.2(7) . .
C9 C10 C11 110.7(8) . .
N7 C11 C10 107.4(8) . .
N3 C12 N4 110.9(7) . .
N4 C13 C14 108.1(7) . .
N4 C13 C15 113.7(7) . .
C14 C13 C15 138.2(7) . .
C13 C14 N3 108.1(6) . .
C13 C14 C19 139.1(8) . .
N3 C14 C19 112.8(7) . .
N12 C15 N11 125.2(8) . .
N12 C15 C13 113.7(7) . .
N11 C15 C13 121.1(8) . .
N12 C16 C17 110.4(7) . .
C18 C17 C16 107.9(8) . .
N11 C18 C17 110.4(7) . .
N9 C19 N10 125.5(7) . .
N9 C19 C14 114.1(7) . .
N10 C19 C14 120.4(7) . .
N9 C20 C21 110.6(7) . .
C22 C21 C20 109.8(8) . .
N10 C22 C21 108.7(7) . .
N14 C23 N13 111.1(6) . .
N14 C24 C25 106.5(6) . .
N14 C24 C26 114.6(7) . .
C25 C24 C26 138.9(7) . .
N13 C25 C24 107.6(6) . .
N13 C25 C30 113.0(7) . .
C24 C25 C30 139.4(8) . .
N15 C26 N16 125.1(7) . .
N15 C26 C24 113.3(7) . .
N16 C26 C24 121.5(7) . .
N15 C27 C28 112.0(7) . .
C29 C28 C27 110.4(7) . .
N16 C29 C28 109.8(7) . .
N18 C30 N17 126.3(7) . .
N18 C30 C25 112.6(7) . .
N17 C30 C25 120.9(8) . .
C32 C31 N17 109.5(7) . .
C31 C32 C33 110.0(7) . .
N18 C33 C32 111.4(7) . .
N30 C34 N29 124.1(7) . .
N30 C34 C38 112.9(7) . .
N29 C34 C38 123.0(7) . .
N30 C35 C36 110.1(7) . .
C37 C36 C35 109.8(8) . .
N29 C37 C36 108.5(7) . .
N25 C38 C39 106.9(7) . .
N25 C38 C34 114.6(6) . .
C39 C38 C34 138.5(7) . .
N26 C39 C38 107.3(7) . .
N26 C39 C41 113.7(7) . .
C38 C39 C41 139.0(8) . .
N25 C40 N26 110.0(7) . .
N27 C41 N28 126.9(7) . .
N27 C41 C39 113.0(7) . .
N28 C41 C39 120.0(8) . .
N28 C42 C43 108.9(8) . .
C42 C43 C44 110.8(8) . .
N27 C44 C43 110.4(7) . .
N32 C45 N31 110.1(7) . .
C47 C46 N32 107.7(7) . .
C47 C46 C086 139.8(8) . .
N32 C46 C086 112.4(7) . .
C46 C47 N31 107.6(7) . .
C46 C47 C48 140.3(8) . .
N31 C47 C48 112.1(8) . .
N36 C48 N35 123.7(8) . .
N36 C48 C47 115.0(8) . .
N35 C48 C47 121.2(8) . .
N36 C49 C50 110.3(7) . .
C51 C50 C49 110.6(11) . .
N35 C51 C50 111.0(10) . .
C53 C52 N34 115.1(13) . .
C52 C53 C54 123.4(13) . .
N33 C54 C53 111.9(9) . .
N24 C55 N23 111.5(7) . .
N23 C56 C57 107.8(7) . .
N23 C56 C62 112.9(7) . .
C57 C56 C62 139.2(8) . .
N24 C57 C56 106.9(7) . .
N24 C57 C58 113.6(7) . .
C56 C57 C58 139.4(8) . .
N22 C58 N21 126.1(7) . .
N22 C58 C57 114.6(7) . .
N21 C58 C57 119.3(7) . .
N21 C59 C61 109.2(9) . .
N22 C60 C61 111.1(7) . .
C59 C61 C60 111.6(8) . .
N19 C62 N20 125.2(7) . .
N19 C62 C56 113.9(7) . .
N20 C62 C56 120.8(8) . .
N19 C63 C64 110.9(7) . .
C65 C64 C63 112.1(9) . .
C64 C65 N20 107.4(8) . .
N33 C086 N34 126.1(9) . .
N33 C086 C46 114.4(8) . .
N34 C086 C46 119.3(9) . .
O107 Cl4 O555 45.6(18) . .
O561 Cl9 O560 125(6) . .
C1 N1 C2 106.7(6) . .
C1 N1 Co1 138.7(5) . .
C2 N1 Co1 114.5(5) . .
C1 N2 C3 107.3(6) . .
C1 N2 Co2 137.7(5) . 7
C3 N2 Co2 114.4(5) . 7
C12 N3 C14 106.3(6) . .
C12 N3 Co1 138.6(5) . .
C14 N3 Co1 115.0(5) . .
C12 N4 C13 106.6(6) . .
C12 N4 Co4 138.4(5) . .
C13 N4 Co4 113.7(5) . .
C4 N5 C7 118.4(7) . .
C4 N5 Co2 116.0(5) . 7
C7 N5 Co2 124.8(5) . 7
C4 N6 C5 119.5(7) . .
C8 N7 C11 120.0(7) . .
C8 N8 C9 118.6(7) . .
C8 N8 Co1 115.3(5) . .
C9 N8 Co1 125.8(5) . .
C19 N9 C20 118.4(7) . .
C19 N9 Co1 115.2(5) . .
C20 N9 Co1 126.0(5) . .
C19 N10 C22 120.6(7) . .
C15 N11 C18 120.5(7) . .
C15 N12 C16 117.3(7) . .
C15 N12 Co4 113.9(5) . .
C16 N12 Co4 127.0(5) . .
C23 N13 C25 106.3(6) . .
C23 N13 Co3 138.2(5) . .
C25 N13 Co3 115.3(5) . .
C23 N14 C24 108.4(6) . .
C23 N14 Co2 137.3(5) . .
C24 N14 Co2 114.0(5) . .
C26 N15 C27 119.1(6) . .
C26 N15 Co2 115.2(5) . .
C27 N15 Co2 125.3(5) . .
C26 N16 C29 121.2(7) . .
C30 N17 C31 118.6(7) . .
C30 N18 C33 117.5(7) . .
C30 N18 Co3 116.4(5) . .
C33 N18 Co3 126.0(5) . .
C62 N19 C63 118.2(6) . .
C62 N19 Co3 115.7(5) . .
C63 N19 Co3 126.0(5) . .
C62 N20 C65 121.2(8) . .
C58 N21 C59 119.8(7) . .
C58 N22 C60 118.2(7) . .
C58 N22 Co1 114.6(5) . .
C60 N22 Co1 125.6(5) . .
C55 N23 C56 106.6(6) . .
C55 N23 Co3 138.7(5) . .
C56 N23 Co3 114.7(5) . .
C55 N24 C57 107.1(6) . .
C55 N24 Co1 139.0(5) . .
C57 N24 Co1 113.6(5) . .
C40 N25 C38 108.0(6) . .
C40 N25 Co3 137.8(5) . .
C38 N25 Co3 113.8(5) . .
C40 N26 C39 107.8(6) . .
C40 N26 Co4 138.1(6) . 7
C39 N26 Co4 114.1(5) . 7
C41 N27 C44 118.7(7) . .
C41 N27 Co4 115.2(5) . 7
C44 N27 Co4 125.8(5) . 7
C41 N28 C42 117.8(7) . .
C34 N29 C37 121.8(7) . .
C34 N30 C35 118.7(6) . .
C34 N30 Co3 114.7(5) . .
C35 N30 Co3 125.5(5) . .
C45 N31 C47 107.2(6) . .
C45 N31 Co2 137.1(5) . .
C47 N31 Co2 115.5(5) . .
C45 N32 C46 107.4(6) . .
C45 N32 Co4 137.1(5) . .
C46 N32 Co4 115.3(5) . .
C086 N33 C54 118.4(7) . .
C086 N33 Co4 115.3(5) . .
C54 N33 Co4 126.2(6) . .
C086 N34 C52 118.7(11) . .
C48 N35 C51 121.4(8) . .
C48 N36 C49 119.5(7) . .
C48 N36 Co2 115.0(6) . .
C49 N36 Co2 125.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.895(6) .
Co1 N3 1.904(6) .
Co1 N24 1.917(6) .
Co1 N8 1.949(7) .
Co1 N9 1.958(6) .
Co1 N22 1.959(6) .
Co2 N31 1.903(6) .
Co2 N14 1.904(6) .
Co2 N2 1.910(6) 7
Co2 N15 1.946(6) .
Co2 N5 1.948(6) 7
Co2 N36 1.955(7) .
Co3 N13 1.892(6) .
Co3 N23 1.904(6) .
Co3 N25 1.910(6) .
Co3 N18 1.941(6) .
Co3 N19 1.942(6) .
Co3 N30 1.955(6) .
Co4 N32 1.895(6) .
Co4 N26 1.895(6) 7
Co4 N4 1.896(6) .
Co4 N27 1.934(6) 7
Co4 N33 1.937(6) .
Co4 N12 1.951(6) .
C1 N1 1.333(9) .
C1 N2 1.342(9) .
C2 C3 1.369(10) .
C2 N1 1.382(10) .
C2 C8 1.473(11) .
C3 N2 1.357(9) .
C3 C4 1.466(11) .
C4 N5 1.305(10) .
C4 N6 1.342(10) .
C5 N6 1.469(10) .
C5 C6 1.513(12) .
C6 C7 1.516(11) .
C7 N5 1.463(10) .
C8 N8 1.303(10) .
C8 N7 1.338(10) .
C9 N8 1.464(10) .
C9 C10 1.507(12) .
C10 C11 1.522(14) .
C11 N7 1.453(11) .
C12 N3 1.346(9) .
C12 N4 1.351(10) .
C13 N4 1.368(9) .
C13 C14 1.370(11) .
C13 C15 1.438(11) .
C14 N3 1.375(10) .
C14 C19 1.467(11) .
C15 N12 1.319(10) .
C15 N11 1.350(10) .
C16 N12 1.466(10) .
C16 C17 1.528(12) .
C17 C18 1.510(12) .
C18 N11 1.459(11) .
C19 N9 1.306(10) .
C19 N10 1.335(10) .
C20 N9 1.463(10) .
C20 C21 1.513(11) .
C21 C22 1.497(13) .
C22 N10 1.450(10) .
C23 N14 1.326(9) .
C23 N13 1.338(9) .
C24 N14 1.355(9) .
C24 C25 1.396(11) .
C24 C26 1.439(11) .
C25 N13 1.375(9) .
C25 C30 1.471(11) .
C26 N15 1.309(9) .
C26 N16 1.339(10) .
C27 N15 1.460(10) .
C27 C28 1.521(11) .
C28 C29 1.508(12) .
C29 N16 1.450(11) .
C30 N18 1.308(10) .
C30 N17 1.326(10) .
C31 C32 1.472(12) .
C31 N17 1.491(10) .
C32 C33 1.493(11) .
C33 N18 1.479(9) .
C34 N30 1.329(9) .
C34 N29 1.330(10) .
C34 C38 1.449(11) .
C35 N30 1.451(10) .
C35 C36 1.517(12) .
C36 C37 1.501(12) .
C37 N29 1.463(11) .
C38 N25 1.369(9) .
C38 C39 1.380(10) .
C39 N26 1.364(10) .
C39 C41 1.472(11) .
C40 N25 1.330(10) .
C40 N26 1.335(9) .
C41 N27 1.305(10) .
C41 N28 1.350(10) .
C42 N28 1.463(11) .
C42 C43 1.488(13) .
C43 C44 1.511(12) .
C44 N27 1.463(10) .
C45 N32 1.326(9) .
C45 N31 1.333(9) .
C46 C47 1.348(11) .
C46 N32 1.375(10) .
C46 C086 1.455(12) .
C47 N31 1.375(10) .
C47 C48 1.457(12) .
C48 N36 1.306(11) .
C48 N35 1.337(11) .
C49 N36 1.483(10) .
C49 C50 1.506(13) .
C50 C51 1.471(19) .
C51 N35 1.449(13) .
C52 C53 1.272(19) .
C52 N34 1.490(16) .
C53 C54 1.492(15) .
C54 N33 1.470(11) .
C55 N24 1.322(9) .
C55 N23 1.332(9) .
C56 N23 1.369(10) .
C56 C57 1.375(11) .
C56 C62 1.476(11) .
C57 N24 1.374(10) .
C57 C58 1.452(11) .
C58 N22 1.294(10) .
C58 N21 1.361(10) .
C59 N21 1.470(12) .
C59 C61 1.470(13) .
C60 N22 1.461(10) .
C60 C61 1.515(12) .
C62 N19 1.296(10) .
C62 N20 1.332(10) .
C63 N19 1.467(10) .
C63 C64 1.499(12) .
C64 C65 1.469(13) .
C65 N20 1.483(11) .
C086 N33 1.311(11) .
C086 N34 1.319(13) .
Cl2 O602 1.35(8) .
Cl3 O701 0.77(9) .
Cl4 O107 0.905(13) .
Cl4 O555 1.59(5) .
Cl9 O561 1.25(5) .
Cl9 O560 1.56(16) .
Cl12 O563 1.29(9) .
N2 Co2 1.910(6) 7
N5 Co2 1.948(6) 7
N26 Co4 1.895(6) 7
N27 Co4 1.934(6) 7
