#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:13:10 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041666.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_7041666
loop_
_publ_author_name
'Hao, Shao Yun'
'Hou, Suo Xia'
'Van Hecke, Kristof'
'Cui, Guang Hua'
_publ_section_title
;
 Construction of noninterpenetrating and interpenetrating Co(ii) networks
 with halogenated carboxylate modulated by auxiliary N-donor co-ligands:
 structural diversity, electrochemical and photocatalytic properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1951
_journal_page_last               1964
_journal_paper_doi               10.1039/c6dt04516b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C96 H76 Cl6 Co3 N12 O14'
_chemical_formula_weight         2011.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.529(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.8764(19)
_cell_length_b                   10.3125(6)
_cell_length_c                   58.334(3)
_cell_measurement_reflns_used    3801
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.21
_cell_volume                     18562.6(18)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            209919
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.8609
_exptl_absorpt_correction_T_min  0.7708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             8248
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1281
_refine_ls_number_reflns         23156
_refine_ls_number_restraints     565
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0529
_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)+(0.0662P)²+30.6522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17805
_reflns_number_total             23156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04516b2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7041663--7041668.cif.'
_cod_database_code               7041666
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_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 0.87916(2) 0.43778(3) 0.61140(2) 0.03272(8) Uani 1 1 d . . . . .
Co2 Co 0.86166(2) 0.96007(3) 0.44573(2) 0.03491(8) Uani 1 1 d . . . . .
Co3 Co 0.84013(2) 0.58528(3) 0.27157(2) 0.03794(9) Uani 1 1 d . . . . .
Cl1 Cl 0.82852(3) 0.44721(8) 0.67848(2) 0.0739(3) Uani 1 1 d . . . . .
Cl2 Cl 0.90788(3) 0.99616(8) 0.70321(2) 0.0678(2) Uani 1 1 d . . . . .
O1 O 0.85650(6) 0.5218(2) 0.63595(3) 0.0476(4) Uani 1 1 d . . . . .
O1W O 0.77161(11) 0.6327(4) 0.25355(6) 0.1116(11) Uani 1 1 d . . . . .
O2 O 0.91542(7) 0.6408(2) 0.64190(4) 0.0554(5) Uani 1 1 d . . . . .
O3 O 0.85043(9) 0.7662(2) 0.74935(3) 0.0637(6) Uani 1 1 d . . . . .
O4 O 0.84923(7) 0.96046(19) 0.73527(3) 0.0523(5) Uani 1 1 d . . . . .
O5 O 0.89160(7) 0.5158(2) 0.58329(3) 0.0587(5) Uani 1 1 d . . . . .
O6 O 0.82359(8) 0.5694(2) 0.57693(4) 0.0646(6) Uani 1 1 d . . . . .
O7 O 0.89120(9) 0.7640(2) 0.47123(4) 0.0703(7) Uani 1 1 d . . . . .
O8 O 0.84048(7) 0.9013(2) 0.47323(3) 0.0571(5) Uani 1 1 d . . . . .
O11 O 0.82909(7) 0.6782(2) 0.29979(3) 0.0551(5) Uani 1 1 d . . . . .
O12 O 0.76651(9) 0.7844(3) 0.29035(4) 0.0850(9) Uani 1 1 d . . . . .
N1 N 1.09527(7) -0.5392(2) 0.70823(4) 0.0397(5) Uani 1 1 d . . . . .
N2 N 1.04375(7) -0.4401(2) 0.68100(4) 0.0462(5) Uani 1 1 d . . . . .
N3 N 0.99014(8) 0.2642(2) 0.65548(4) 0.0510(6) Uani 1 1 d . . . . .
N4 N 0.93792(7) 0.3582(2) 0.62819(4) 0.0376(4) Uani 1 1 d . . . . .
N5 N 0.92204(7) 1.0388(2) 0.46101(4) 0.0372(4) Uani 1 1 d . . . . .
N6 N 0.97515(7) 1.1458(2) 0.48561(4) 0.0466(5) Uani 1 1 d . . . . .
N7 N 0.82707(7) 1.1316(2) 0.43861(4) 0.0416(5) Uani 1 1 d . . . . .
N8 N 0.78628(9) 1.2958(3) 0.44435(4) 0.0607(7) Uani 1 1 d . . . . .
N9 N 0.81722(7) 0.3973(2) 0.27300(4) 0.0415(5) Uani 1 1 d . . . . .
N10 N 0.78184(9) 0.2199(3) 0.27928(4) 0.0586(7) Uani 1 1 d . . . . .
N11 N 0.70890(8) 0.1370(2) 0.38969(4) 0.0478(6) Uani 1 1 d . . . . .
N12 N 0.65878(7) 0.2747(2) 0.39491(4) 0.0388(4) Uani 1 1 d . . . . .
C1 C 1.08636(8) -0.4735(2) 0.68813(5) 0.0414(6) Uani 1 1 d . . . . .
C2 C 1.11762(10) -0.4378(4) 0.67410(6) 0.0609(8) Uani 1 1 d . . . . .
H2A H 1.1444 -0.4831 0.6802 0.091 Uiso 1 1 calc R U . . .
H2B H 1.1228 -0.3461 0.6752 0.091 Uiso 1 1 calc R U . . .
H2C H 1.1059 -0.4613 0.6578 0.091 Uiso 1 1 calc R U . . .
C3 C 1.05602(9) -0.5492(3) 0.71465(5) 0.0455(6) Uani 1 1 d . . . . .
C4 C 1.04535(11) -0.6100(4) 0.73341(6) 0.0730(11) Uani 1 1 d . . . . .
H4 H 1.0659 -0.6564 0.7445 0.088 Uiso 1 1 calc R U . . .
C5 C 1.00307(13) -0.5994(7) 0.73506(8) 0.114(2) Uani 1 1 d . . . . .
H5 H 0.9952 -0.6376 0.7478 0.137 Uiso 1 1 calc R U . . .
C6 C 0.97197(13) -0.5332(7) 0.71812(8) 0.120(2) Uani 1 1 d . . . . .
H6 H 0.9438 -0.5289 0.7198 0.144 Uiso 1 1 calc R U . . .
C7 C 0.98149(11) -0.4746(5) 0.69927(7) 0.0820(12) Uani 1 1 d . . . . .
H7 H 0.9607 -0.4294 0.6881 0.098 Uiso 1 1 calc R U . . .
C8 C 1.02403(9) -0.4859(3) 0.69762(5) 0.0499(6) Uani 1 1 d . . . . .
C9 C 1.02230(10) -0.3646(3) 0.66003(5) 0.0529(7) Uani 1 1 d . . . . .
H9A H 0.9931 -0.3976 0.6539 0.063 Uiso 1 1 calc R U . . .
H9B H 1.0379 -0.3767 0.6479 0.063 Uiso 1 1 calc R U . . .
C10 C 1.01988(9) -0.2212(3) 0.66491(5) 0.0469(6) Uani 1 1 d . . . . .
C11 C 1.03967(12) -0.1635(3) 0.68614(6) 0.0692(10) Uani 1 1 d . . . . .
H11 H 1.0557 -0.2142 0.6984 0.083 Uiso 1 1 calc R U . . .
C12 C 1.03623(12) -0.0326(3) 0.68956(6) 0.0664(9) Uani 1 1 d . . . . .
H12 H 1.0498 0.0037 0.7041 0.080 Uiso 1 1 calc R U . . .
C13 C 1.01308(9) 0.0454(3) 0.67182(5) 0.0483(6) Uani 1 1 d . . . . .
C14 C 0.99279(13) -0.0127(3) 0.65085(6) 0.0778(12) Uani 1 1 d . . . . .
H14 H 0.9766 0.0378 0.6386 0.093 Uiso 1 1 calc R U . . .
C15 C 0.99576(12) -0.1440(3) 0.64756(6) 0.0700(10) Uani 1 1 d . . . . .
H15 H 0.9811 -0.1809 0.6333 0.084 Uiso 1 1 calc R U . . .
C16 C 1.01143(11) 0.1896(3) 0.67639(6) 0.0611(8) Uani 1 1 d . . . . .
H16A H 0.9962 0.2037 0.6886 0.073 Uiso 1 1 calc R U . . .
H16B H 1.0408 0.2215 0.6823 0.073 Uiso 1 1 calc R U . . .
C17T C 0.94730(9) 0.2956(3) 0.64850(5) 0.0450(6) Uani 1 1 d . . . . .
C18 C 0.91534(11) 0.2593(4) 0.66204(6) 0.0698(10) Uani 1 1 d . . . . .
H18A H 0.8874 0.2938 0.6543 0.105 Uiso 1 1 calc R U . . .
H18B H 0.9244 0.2941 0.6778 0.105 Uiso 1 1 calc R U . . .
H18C H 0.9136 0.1665 0.6628 0.105 Uiso 1 1 calc R U . . .
C19 C 0.97662(8) 0.3649(3) 0.62113(5) 0.0427(6) Uani 1 1 d . . . . .
C20 C 0.98490(10) 0.4136(3) 0.60047(6) 0.0601(8) Uani 1 1 d . . . . .
H20 H 0.9634 0.4540 0.5889 0.072 Uiso 1 1 calc R U . . .
C21 C 1.02666(12) 0.3991(5) 0.59796(8) 0.0861(12) Uani 1 1 d . . . . .
H21 H 1.0331 0.4285 0.5842 0.103 Uiso 1 1 calc R U . . .
C22 C 1.05914(12) 0.3422(5) 0.61529(9) 0.0960(15) Uani 1 1 d . . . . .
H22 H 1.0869 0.3358 0.6129 0.115 Uiso 1 1 calc R U . . .
C23 C 1.05151(11) 0.2952(4) 0.63572(8) 0.0779(11) Uani 1 1 d . . . . .
H23 H 1.0734 0.2578 0.6474 0.093 Uiso 1 1 calc R U . . .
C24 C 1.00930(9) 0.3058(3) 0.63816(6) 0.0501(7) Uani 1 1 d . . . . .
C25 C 0.87252(7) 0.6633(2) 0.66934(4) 0.0349(5) Uani 1 1 d . . . . .
C26 C 0.84959(8) 0.6028(3) 0.68371(4) 0.0404(6) Uani 1 1 d . . . . .
C27 C 0.84406(8) 0.6633(3) 0.70397(4) 0.0415(6) Uani 1 1 d . . . . .
H27 H 0.8290 0.6202 0.7134 0.050 Uiso 1 1 calc R U . . .
C28 C 0.86022(8) 0.7857(2) 0.71049(4) 0.0361(5) Uani 1 1 d . . . . .
C29 C 0.88355(8) 0.8458(2) 0.69619(4) 0.0393(5) Uani 1 1 d . . . . .
C30 C 0.88950(8) 0.7849(3) 0.67623(4) 0.0398(5) Uani 1 1 d . . . . .
H30 H 0.9054 0.8267 0.6671 0.048 Uiso 1 1 calc R U . . .
C31 C 0.85263(8) 0.8428(3) 0.73295(4) 0.0401(5) Uani 1 1 d . . . . .
C32 C 0.88254(8) 0.6049(3) 0.64740(4) 0.0374(5) Uani 1 1 d . . . . .
C33 C 0.86017(8) 0.6239(3) 0.54737(4) 0.0433(6) Uani 1 1 d . . . . .
C34 C 0.83982(10) 0.7427(3) 0.54134(5) 0.0589(8) Uani 1 1 d . . . . .
H34 H 0.8250 0.7807 0.5514 0.071 Uiso 1 1 calc R U . . .
C35 C 0.84128(11) 0.8054(3) 0.52058(5) 0.0601(8) Uani 1 1 d . . . . .
C36 C 0.86124(9) 0.7475(3) 0.50444(4) 0.0448(6) Uani 1 1 d . . . . .
C37 C 0.88190(9) 0.6304(3) 0.51063(4) 0.0427(6) Uani 1 1 d . . . . .
H37 H 0.8960 0.5910 0.5003 0.051 Uiso 1 1 calc R U . . .
C38 C 0.88198(9) 0.5705(3) 0.53185(5) 0.0433(6) Uani 1 1 d . . . . .
C39 C 0.85776(9) 0.5644(3) 0.57081(5) 0.0448(6) Uani 1 1 d . . . . .
C40 C 0.86449(9) 0.8076(3) 0.48124(4) 0.0464(6) Uani 1 1 d . . . . .
C41 C 0.93223(9) 1.1159(2) 0.47959(5) 0.0430(6) Uani 1 1 d . . . . .
C42 C 0.90116(11) 1.1676(3) 0.49245(6) 0.0639(9) Uani 1 1 d . . . . .
H42A H 0.8976 1.2592 0.4897 0.096 Uiso 1 1 calc R U . . .
H42B H 0.9121 1.1520 0.5091 0.096 Uiso 1 1 calc R U . . .
H42C H 0.8737 1.1252 0.4869 0.096 Uiso 1 1 calc R U . . .
C43 C 0.96047(8) 1.0172(3) 0.45426(4) 0.0406(5) Uani 1 1 d . . . . .
C44 C 0.96876(10) 0.9411(3) 0.43626(5) 0.0572(8) Uani 1 1 d . . . . .
H44 H 0.9468 0.8953 0.4259 0.069 Uiso 1 1 calc R U . . .
C45 C 1.01133(12) 0.9368(5) 0.43447(7) 0.0828(13) Uani 1 1 d . . . . .
H45 H 1.0180 0.8872 0.4225 0.099 Uiso 1 1 calc R U . . .
C46 C 1.04411(11) 1.0043(5) 0.44997(7) 0.0895(14) Uani 1 1 d . . . . .
H46 H 1.0723 0.9977 0.4483 0.107 Uiso 1 1 calc R U . . .
C47 C 1.03631(11) 1.0803(4) 0.46766(7) 0.0698(10) Uani 1 1 d . . . . .
H47 H 1.0583 1.1266 0.4778 0.084 Uiso 1 1 calc R U . . .
C48 C 0.99370(9) 1.0848(3) 0.46964(5) 0.0456(6) Uani 1 1 d . . . . .
C49 C 0.99817(11) 1.2211(3) 0.50629(5) 0.0561(8) Uani 1 1 d . . . . .
H49A H 1.0279 1.1905 0.5112 0.067 Uiso 1 1 calc R U . . .
H49B H 0.9848 1.2045 0.5192 0.067 Uiso 1 1 calc R U . . .
C50 C 0.99864(9) 1.3655(2) 0.50222(5) 0.0437(6) Uani 1 1 d . . . . .
C51 C 0.97560(11) 1.4262(3) 0.48198(5) 0.0575(8) Uani 1 1 d . . . . .
H51 H 0.9591 1.3770 0.4696 0.069 Uiso 1 1 calc R U . . .
C52 C 1.02330(10) 1.4406(3) 0.52024(5) 0.0539(7) Uani 1 1 d . . . . .
H52 H 1.0393 1.4011 0.5340 0.065 Uiso 1 1 calc R U . . .
C53 C 0.79153(9) 1.1634(3) 0.44488(4) 0.0465(6) Uani 1 1 d . . . . .
C54 C 0.76110(10) 1.0719(4) 0.45139(6) 0.0634(9) Uani 1 1 d . . . . .
H54A H 0.7648 0.9876 0.4452 0.095 Uiso 1 1 calc R U . . .
H54B H 0.7319 1.1010 0.4449 0.095 Uiso 1 1 calc R U . . .
H54C H 0.7667 1.0674 0.4683 0.095 Uiso 1 1 calc R U . . .
C55 C 0.84498(10) 1.2480(3) 0.43324(5) 0.0518(7) Uani 1 1 d . . . . .
C56 C 0.88142(11) 1.2687(4) 0.42455(7) 0.0786(11) Uani 1 1 d . . . . .
H56 H 0.8981 1.2000 0.4215 0.094 Uiso 1 1 calc R U . . .
C57 C 0.89155(16) 1.3948(5) 0.42071(11) 0.1135(19) Uani 1 1 d . . . . .
H57 H 0.9152 1.4116 0.4145 0.136 Uiso 1 1 calc R U . . .
C58 C 0.86785(19) 1.4966(5) 0.42577(10) 0.1119(18) Uani 1 1 d . . . . .
H58 H 0.8768 1.5804 0.4235 0.134 Uiso 1 1 calc R U . . .
C59 C 0.83164(17) 1.4811(4) 0.43399(8) 0.0925(13) Uani 1 1 d . . . . .
H59 H 0.8157 1.5511 0.4373 0.111 Uiso 1 1 calc R U . . .
C60 C 0.82018(12) 1.3508(3) 0.43717(6) 0.0611(8) Uani 1 1 d . . . . .
C61 C 0.75032(15) 1.3660(4) 0.45033(6) 0.0844(13) Uani 1 1 d . . . . .
H61A H 0.7232 1.3304 0.4411 0.101 Uiso 1 1 calc R U . . .
H61B H 0.7515 1.4562 0.4459 0.101 Uiso 1 1 calc R U . . .
C62 C 0.75081(13) 1.3592(4) 0.47608(6) 0.0691(10) Uani 1 1 d . . . . .
C63 C 0.71226(15) 1.3548(5) 0.48261(7) 0.0939(14) Uani 1 1 d . . . . .
H63 H 0.6864 1.3496 0.4709 0.113 Uiso 1 1 calc R U . . .
C64 C 0.71115(15) 1.3582(5) 0.50631(7) 0.0943(14) Uani 1 1 d . . . . .
H64 H 0.6847 1.3597 0.5103 0.113 Uiso 1 1 calc R U . . .
C72 C 0.79993(10) 0.7489(3) 0.30423(4) 0.0472(6) Uani 1 1 d D . . . .
C73 C 0.78344(9) 0.3511(3) 0.27992(5) 0.0528(7) Uani 1 1 d . . . . .
C74 C 0.75133(11) 0.4306(4) 0.28793(7) 0.0773(12) Uani 1 1 d . . . . .
H74A H 0.7602 0.4402 0.3048 0.116 Uiso 1 1 calc R U . . .
H74B H 0.7236 0.3887 0.2836 0.116 Uiso 1 1 calc R U . . .
H74C H 0.7493 0.5144 0.2806 0.116 Uiso 1 1 calc R U . . .
C75 C 0.83858(9) 0.2873(3) 0.26740(4) 0.0405(5) Uani 1 1 d . . . . .
C76 C 0.87499(9) 0.2769(3) 0.25839(5) 0.0468(6) Uani 1 1 d . . . . .
H76 H 0.8896 0.3500 0.2552 0.056 Uiso 1 1 calc R U . . .
C77 C 0.88842(11) 0.1537(3) 0.25435(6) 0.0607(8) Uani 1 1 d . . . . .
H77 H 0.9128 0.1444 0.2484 0.073 Uiso 1 1 calc R U . . .
C78 C 0.86703(13) 0.0436(3) 0.25877(6) 0.0659(9) Uani 1 1 d . . . . .
H78 H 0.8773 -0.0374 0.2558 0.079 Uiso 1 1 calc R U . . .
C79 C 0.83145(13) 0.0511(3) 0.26740(5) 0.0647(9) Uani 1 1 d . . . . .
H79 H 0.8172 -0.0231 0.2704 0.078 Uiso 1 1 calc R U . . .
C80 C 0.81689(10) 0.1755(3) 0.27159(4) 0.0503(7) Uani 1 1 d . . . . .
C81 C 0.74842(12) 0.1371(4) 0.28510(5) 0.0768(12) Uani 1 1 d . . . . .
H81A H 0.7516 0.0499 0.2796 0.092 Uiso 1 1 calc R U . . .
H81B H 0.7202 0.1687 0.2765 0.092 Uiso 1 1 calc R U . . .
C82 C 0.74976(10) 0.1314(3) 0.31106(5) 0.0529(7) Uani 1 1 d . . . . .
C83 C 0.78449(10) 0.1676(4) 0.32887(5) 0.0649(9) Uani 1 1 d . . . . .
H83 H 0.8091 0.2006 0.3251 0.078 Uiso 1 1 calc R U . . .
C84 C 0.78358(10) 0.1562(4) 0.35220(5) 0.0599(8) Uani 1 1 d . . . . .
H84 H 0.8074 0.1830 0.3640 0.072 Uiso 1 1 calc R U . . .
C85 C 0.74809(9) 0.1059(3) 0.35841(5) 0.0492(7) Uani 1 1 d . . . . .
C86 C 0.71345(11) 0.0690(4) 0.34058(6) 0.0686(10) Uani 1 1 d . . . . .
H86 H 0.6892 0.0339 0.3444 0.082 Uiso 1 1 calc R U . . .
C87 C 0.71370(11) 0.0826(4) 0.31711(5) 0.0658(10) Uani 1 1 d . . . . .
H87 H 0.6895 0.0588 0.3053 0.079 Uiso 1 1 calc R U . . .
C88 C 0.74838(10) 0.0891(4) 0.38420(5) 0.0618(9) Uani 1 1 d . . . . .
H88A H 0.7518 -0.0022 0.3882 0.074 Uiso 1 1 calc R U . . .
H88B H 0.7731 0.1348 0.3939 0.074 Uiso 1 1 calc R U . . .
C89 C 0.69751(8) 0.2624(3) 0.39052(4) 0.0414(6) Uani 1 1 d . . . . .
C90 C 0.72528(9) 0.3727(3) 0.38714(5) 0.0531(7) Uani 1 1 d . . . . .
H90A H 0.7222 0.3862 0.3705 0.080 Uiso 1 1 calc R U . . .
H90B H 0.7550 0.3535 0.3947 0.080 Uiso 1 1 calc R U . . .
H90C H 0.7166 0.4496 0.3940 0.080 Uiso 1 1 calc R U . . .
C91 C 0.64425(9) 0.1487(3) 0.39699(4) 0.0415(6) Uani 1 1 d . . . . .
C92 C 0.60607(10) 0.1033(3) 0.40181(5) 0.0537(7) Uani 1 1 d . . . . .
H92 H 0.5854 0.1602 0.4048 0.064 Uiso 1 1 calc R U . . .
C93 C 0.60023(12) -0.0286(3) 0.40202(6) 0.0636(9) Uani 1 1 d . . . . .
H93 H 0.5749 -0.0609 0.4051 0.076 Uiso 1 1 calc R U . . .
C94 C 0.63044(15) -0.1144(3) 0.39791(6) 0.0737(10) Uani 1 1 d . . . . .
H94 H 0.6249 -0.2030 0.3981 0.088 Uiso 1 1 calc R U . . .
C95 C 0.66862(14) -0.0727(3) 0.39356(6) 0.0680(10) Uani 1 1 d . . . . .
H95 H 0.6892 -0.1308 0.3909 0.082 Uiso 1 1 calc R U . . .
C96 C 0.67500(10) 0.0609(3) 0.39327(5) 0.0472(6) Uani 1 1 d . . . . .
Cl3 Cl 0.90670(12) 0.4215(2) 0.53750(5) 0.0644(7) Uani 0.697(11) 1 d . U P A 1
Cl4 Cl 0.82148(10) 0.96610(18) 0.51750(3) 0.0722(8) Uani 0.697(11) 1 d . U P A
1
Cl3B Cl 0.9176(6) 0.4333(11) 0.53789(18) 0.145(5) Uani 0.303(11) 1 d . U P A 2
Cl4B Cl 0.7955(7) 0.902(2) 0.5108(2) 0.193(9) Uani 0.303(11) 1 d . U P A 2
Cl5 Cl 0.74912(4) 0.68253(10) 0.38009(2) 0.0647(3) Uani 0.8165(18) 1 d . . P B
1
Cl6 Cl 0.87344(3) 0.94025(12) 0.32682(2) 0.0656(3) Uani 0.8165(18) 1 d . . P B
1
O9 O 0.80323(8) 0.8532(2) 0.41629(4) 0.0459(6) Uani 0.8165(18) 1 d D U P B 1
O10 O 0.86948(8) 0.8956(3) 0.41478(5) 0.0529(7) Uani 0.8165(18) 1 d D U P B 1
C65 C 0.82043(7) 0.8282(2) 0.37857(2) 0.0310(6) Uani 0.8165(18) 1 d DG U P B 1
C66 C 0.84810(6) 0.8829(2) 0.36624(4) 0.0384(7) Uani 0.8165(18) 1 d G U P B 1
H66A H 0.8714 0.9332 0.3742 0.046 Uiso 0.8165(18) 1 calc R U P B 1
C67 C 0.84089(8) 0.8625(3) 0.34201(4) 0.0407(8) Uani 0.8165(18) 1 d G U P B 1
C68 C 0.80601(9) 0.7872(3) 0.33011(2) 0.0409(10) Uani 0.8165(18) 1 d DG U P B 1
C69 C 0.77835(7) 0.7325(3) 0.34244(4) 0.0417(8) Uani 0.8165(18) 1 d G U P B 1
H69A H 0.7550 0.6822 0.3345 0.050 Uiso 0.8165(18) 1 calc R U P B 1
C70 C 0.78556(7) 0.7530(2) 0.36667(4) 0.0364(6) Uani 0.8165(18) 1 d G U P B 1
C71 C 0.83117(10) 0.8590(3) 0.40485(5) 0.0370(7) Uani 0.8165(18) 1 d D U P B 1
O9B O 0.8391(8) 0.8536(17) 0.4167(3) 0.118(6) Uani 0.1835(18) 1 d D U P B 2
O10B O 0.8706(6) 1.0276(17) 0.4078(3) 0.118(6) Uani 0.1835(18) 1 d D U P B 2
Cl5B Cl 0.7575(3) 0.6196(8) 0.33946(11) 0.118(3) Uani 0.1835(18) 1 d . . P B 2
Cl6B Cl 0.8989(3) 1.0428(9) 0.36738(16) 0.140(4) Uani 0.1835(18) 1 d . . P B 2
C65B C 0.8380(4) 0.8695(12) 0.37718(12) 0.044(3) Uani 0.1835(18) 1 d DG U P B 2
C66B C 0.8568(4) 0.9254(11) 0.3605(2) 0.050(3) Uani 0.1835(18) 1 d G U P B 2
C67B C 0.8449(5) 0.8840(15) 0.33710(17) 0.051(3) Uani 0.1835(18) 1 d G U P B 2
H67A H 0.8575 0.9215 0.3259 0.061 Uiso 0.1835(18) 1 calc R U P B 2
C68B C 0.8141(5) 0.7866(15) 0.33035(12) 0.033(3) Uani 0.1835(18) 1 d DG U P B 2
C69B C 0.7953(4) 0.7307(12) 0.34701(19) 0.044(3) Uani 0.1835(18) 1 d G U P B 2
C70B C 0.8072(4) 0.7721(12) 0.37043(16) 0.045(3) Uani 0.1835(18) 1 d G U P B 2
H70A H 0.7946 0.7346 0.3816 0.054 Uiso 0.1835(18) 1 calc R U P B 2
C71B C 0.8556(6) 0.9166(17) 0.4028(2) 0.053(3) Uani 0.1835(18) 1 d D U P B 2
O2W O 0.7428(2) 0.7024(6) 0.55582(15) 0.229(3) 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'
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'
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'
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
O5 Co1 O1 128.35(10) . .
O5 Co1 N12 114.95(9) . 2_656
O1 Co1 N12 100.64(8) . 2_656
O5 Co1 N4 102.24(8) . .
O1 Co1 N4 106.69(8) . .
N12 Co1 N4 100.61(9) 2_656 .
O8 Co2 O9B 113.3(5) . .
O8 Co2 O10 140.70(12) . .
O8 Co2 N7 98.66(9) . .
O9B Co2 N7 103.9(7) . .
O10 Co2 N7 106.52(11) . .
O8 Co2 N5 103.84(9) . .
O9B Co2 N5 132.7(7) . .
O10 Co2 N5 101.89(9) . .
N7 Co2 N5 98.16(9) . .
O8 Co2 C71B 142.9(4) . .
O9B Co2 C71B 29.7(2) . .
N7 Co2 C71B 92.8(4) . .
N5 Co2 C71B 109.3(4) . .
O11 Co3 N9 106.02(9) . .
O11 Co3 O3 104.26(9) . 8_564
N9 Co3 O3 145.17(8) . 8_564
O11 Co3 N1 89.83(8) . 5_756
N9 Co3 N1 94.00(9) . 5_756
O3 Co3 N1 102.93(9) 8_564 5_756
O11 Co3 O1W 85.96(11) . .
N9 Co3 O1W 84.90(12) . .
O3 Co3 O1W 80.45(12) 8_564 .
N1 Co3 O1W 175.16(10) 5_756 .
O11 Co3 O4 163.21(8) . 8_564
N9 Co3 O4 88.39(7) . 8_564
O3 Co3 O4 59.53(7) 8_564 8_564
N1 Co3 O4 97.86(8) 5_756 8_564
O1W Co3 O4 86.83(11) . 8_564
O11 Co3 C31 134.22(9) . 8_564
N9 Co3 C31 116.75(8) . 8_564
O3 Co3 C31 30.12(8) 8_564 8_564
N1 Co3 C31 102.24(8) 5_756 8_564
O1W Co3 C31 82.44(11) . 8_564
O4 Co3 C31 29.41(8) 8_564 8_564
C32 O1 Co1 111.88(15) . .
C31 O3 Co3 93.42(16) . 8_565
C31 O4 Co3 86.13(15) . 8_565
C39 O5 Co1 109.14(17) . .
C40 O8 Co2 103.75(18) . .
C72 O11 Co3 137.28(17) . .
C1 N1 C3 105.5(2) . .
C1 N1 Co3 124.15(18) . 5_756
C3 N1 Co3 129.44(17) . 5_756
C1 N2 C8 107.3(2) . .
C1 N2 C9 127.6(2) . .
C8 N2 C9 125.1(2) . .
C17T N3 C24 107.6(2) . .
C17T N3 C16 126.6(3) . .
C24 N3 C16 125.5(3) . .
C17T N4 C19 105.8(2) . .
C17T N4 Co1 126.81(18) . .
C19 N4 Co1 127.33(17) . .
C41 N5 C43 106.0(2) . .
C41 N5 Co2 126.93(18) . .
C43 N5 Co2 127.04(16) . .
C41 N6 C48 107.3(2) . .
C41 N6 C49 126.6(3) . .
C48 N6 C49 126.0(2) . .
C53 N7 C55 106.0(2) . .
C53 N7 Co2 127.56(19) . .
C55 N7 Co2 123.46(18) . .
C53 N8 C60 108.4(3) . .
C53 N8 C61 125.6(3) . .
C60 N8 C61 126.0(3) . .
C73 N9 C75 105.0(2) . .
C73 N9 Co3 131.7(2) . .
C75 N9 Co3 123.25(16) . .
C73 N10 C80 108.2(2) . .
C73 N10 C81 126.8(3) . .
C80 N10 C81 125.0(3) . .
C89 N11 C96 108.0(2) . .
C89 N11 C88 126.0(3) . .
C96 N11 C88 125.8(3) . .
C89 N12 C91 105.8(2) . .
C89 N12 Co1 125.38(18) . 2_656
C91 N12 Co1 125.87(17) . 2_656
N1 C1 N2 112.1(2) . .
N1 C1 C2 126.2(2) . .
N2 C1 C2 121.6(2) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 C8 119.8(3) . .
C4 C3 N1 131.6(3) . .
C8 C3 N1 108.6(2) . .
C3 C4 C5 117.4(3) . .
C3 C4 H4 121.3 . .
C5 C4 H4 121.3 . .
C4 C5 C6 121.6(4) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 122.1(4) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C6 C7 C8 116.1(4) . .
C6 C7 H7 121.9 . .
C8 C7 H7 121.9 . .
N2 C8 C7 130.7(3) . .
N2 C8 C3 106.5(2) . .
C7 C8 C3 122.8(3) . .
N2 C9 C10 113.4(2) . .
N2 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
N2 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C15 C10 C11 117.5(3) . .
C15 C10 C9 118.5(3) . .
C11 C10 C9 124.0(2) . .
C12 C11 C10 121.4(3) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C13 C12 C11 121.0(3) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C14 C13 C12 117.4(3) . .
C14 C13 C16 123.9(3) . .
C12 C13 C16 118.7(3) . .
C13 C14 C15 121.5(3) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C10 C15 C14 121.2(3) . .
C10 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
N3 C16 C13 113.6(3) . .
N3 C16 H16A 108.8 . .
C13 C16 H16A 108.8 . .
N3 C16 H16B 108.8 . .
C13 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
N4 C17T N3 111.7(2) . .
N4 C17T C18 124.8(3) . .
N3 C17T C18 123.4(3) . .
C17T C18 H18A 109.5 . .
C17T C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17T C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 120.5(3) . .
C24 C19 N4 109.1(2) . .
C20 C19 N4 130.3(3) . .
C21 C20 C19 116.7(3) . .
C21 C20 H20 121.6 . .
C19 C20 H20 121.6 . .
C22 C21 C20 122.2(4) . .
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
C23 C22 C21 121.6(3) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C24 116.8(3) . .
C22 C23 H23 121.6 . .
C24 C23 H23 121.6 . .
N3 C24 C19 105.8(2) . .
N3 C24 C23 132.1(3) . .
C19 C24 C23 122.2(3) . .
C30 C25 C26 117.2(2) . .
C30 C25 C32 117.0(2) . .
C26 C25 C32 125.7(2) . .
C27 C26 C25 120.7(2) . .
C27 C26 Cl1 116.07(19) . .
C25 C26 Cl1 123.14(19) . .
C28 C27 C26 121.9(2) . .
C28 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
C27 C28 C29 117.4(2) . .
C27 C28 C31 117.7(2) . .
C29 C28 C31 124.8(2) . .
C30 C29 C28 120.7(2) . .
C30 C29 Cl2 117.31(19) . .
C28 C29 Cl2 121.98(19) . .
C29 C30 C25 122.1(2) . .
C29 C30 H30 118.9 . .
C25 C30 H30 118.9 . .
O4 C31 O3 120.9(2) . .
O4 C31 C28 121.2(2) . .
O3 C31 C28 117.9(2) . .
O4 C31 Co3 64.46(13) . 8_565
O3 C31 Co3 56.45(13) . 8_565
C28 C31 Co3 174.34(19) . 8_565
O2 C32 O1 124.0(2) . .
O2 C32 C25 118.3(2) . .
O1 C32 C25 117.7(2) . .
C38 C33 C34 117.6(2) . .
C38 C33 C39 125.1(3) . .
C34 C33 C39 117.3(2) . .
C35 C34 C33 121.2(3) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C34 C35 C36 120.7(3) . .
C34 C35 Cl4B 110.1(4) . .
C36 C35 Cl4B 120.7(4) . .
C34 C35 Cl4 116.0(2) . .
C36 C35 Cl4 123.0(2) . .
C37 C36 C35 117.8(2) . .
C37 C36 C40 117.2(2) . .
C35 C36 C40 124.9(3) . .
C36 C37 C38 121.3(2) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C37 C38 C33 121.2(2) . .
C37 C38 Cl3 117.9(2) . .
C33 C38 Cl3 120.7(2) . .
C37 C38 Cl3B 112.8(4) . .
C33 C38 Cl3B 125.6(4) . .
O6 C39 O5 123.2(2) . .
O6 C39 C33 119.6(3) . .
O5 C39 C33 117.2(2) . .
O7 C40 O8 122.5(3) . .
O7 C40 C36 118.9(3) . .
O8 C40 C36 118.5(2) . .
N5 C41 N6 112.0(2) . .
N5 C41 C42 125.1(3) . .
N6 C41 C42 122.9(2) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C48 120.8(3) . .
C44 C43 N5 130.6(2) . .
C48 C43 N5 108.6(2) . .
C45 C44 C43 116.8(3) . .
C45 C44 H44 121.6 . .
C43 C44 H44 121.6 . .
C46 C45 C44 121.8(4) . .
C46 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
C47 C46 C45 122.0(3) . .
C47 C46 H46 119.0 . .
C45 C46 H46 119.0 . .
C46 C47 C48 116.6(3) . .
C46 C47 H47 121.7 . .
C48 C47 H47 121.7 . .
N6 C48 C43 106.2(2) . .
N6 C48 C47 131.8(3) . .
C43 C48 C47 122.0(3) . .
N6 C49 C50 114.5(2) . .
N6 C49 H49A 108.6 . .
C50 C49 H49A 108.6 . .
N6 C49 H49B 108.6 . .
C50 C49 H49B 108.6 . .
H49A C49 H49B 107.6 . .
C51 C50 C52 118.5(2) . .
C51 C50 C49 124.1(2) . .
C52 C50 C49 117.4(2) . .
C50 C51 C52 120.9(3) . 5_786
C50 C51 H51 119.6 . .
C52 C51 H51 119.6 5_786 .
C50 C52 C51 120.6(3) . 5_786
C50 C52 H52 119.7 . .
C51 C52 H52 119.7 5_786 .
N7 C53 N8 110.5(3) . .
N7 C53 C54 125.5(3) . .
N8 C53 C54 124.0(3) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C60 C55 C56 120.5(3) . .
C60 C55 N7 109.9(3) . .
C56 C55 N7 129.6(3) . .
C57 C56 C55 117.1(4) . .
C57 C56 H56 121.4 . .
C55 C56 H56 121.4 . .
C58 C57 C56 121.8(5) . .
C58 C57 H57 119.1 . .
C56 C57 H57 119.1 . .
C59 C58 C57 123.2(4) . .
C59 C58 H58 118.4 . .
C57 C58 H58 118.4 . .
C58 C59 C60 115.2(4) . .
C58 C59 H59 122.4 . .
C60 C59 H59 122.4 . .
N8 C60 C55 105.1(3) . .
N8 C60 C59 132.8(4) . .
C55 C60 C59 122.1(4) . .
N8 C61 C62 113.7(3) . .
N8 C61 H61A 108.8 . .
C62 C61 H61A 108.8 . .
N8 C61 H61B 108.8 . .
C62 C61 H61B 108.8 . .
H61A C61 H61B 107.7 . .
C63 C62 C64 118.3(3) . 2_656
C63 C62 C61 119.6(4) . .
C64 C62 C61 122.2(4) 2_656 .
C62 C63 C64 121.4(4) . .
C62 C63 H63 119.3 . .
C64 C63 H63 119.3 . .
C62 C64 C63 120.2(4) 2_656 .
C62 C64 H64 119.9 2_656 .
C63 C64 H64 119.9 . .
O12 C72 O11 127.1(2) . .
O12 C72 C68 116.8(2) . .
O11 C72 C68 115.9(2) . .
O12 C72 C68B 125.1(7) . .
O11 C72 C68B 107.7(7) . .
N9 C73 N10 112.2(3) . .
N9 C73 C74 125.2(3) . .
N10 C73 C74 122.6(3) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76 C75 C80 119.9(3) . .
C76 C75 N9 130.5(2) . .
C80 C75 N9 109.6(2) . .
C77 C76 C75 117.3(3) . .
C77 C76 H76 121.3 . .
C75 C76 H76 121.3 . .
C76 C77 C78 122.4(3) . .
C76 C77 H77 118.8 . .
C78 C77 H77 118.8 . .
C79 C78 C77 121.4(3) . .
C79 C78 H78 119.3 . .
C77 C78 H78 119.3 . .
C78 C79 C80 117.5(3) . .
C78 C79 H79 121.3 . .
C80 C79 H79 121.3 . .
N10 C80 C75 105.0(3) . .
N10 C80 C79 133.5(3) . .
C75 C80 C79 121.5(3) . .
N10 C81 C82 114.6(2) . .
N10 C81 H81A 108.6 . .
C82 C81 H81A 108.6 . .
N10 C81 H81B 108.6 . .
C82 C81 H81B 108.6 . .
H81A C81 H81B 107.6 . .
C83 C82 C87 118.3(3) . .
C83 C82 C81 124.5(3) . .
C87 C82 C81 117.2(3) . .
C82 C83 C84 121.0(3) . .
C82 C83 H83 119.5 . .
C84 C83 H83 119.5 . .
C85 C84 C83 121.2(3) . .
C85 C84 H84 119.4 . .
C83 C84 H84 119.4 . .
C86 C85 C84 117.8(3) . .
C86 C85 C88 121.8(3) . .
C84 C85 C88 120.4(3) . .
C85 C86 C87 121.5(3) . .
C85 C86 H86 119.3 . .
C87 C86 H86 119.3 . .
C86 C87 C82 120.3(3) . .
C86 C87 H87 119.9 . .
C82 C87 H87 119.9 . .
N11 C88 C85 112.9(2) . .
N11 C88 H88A 109.0 . .
C85 C88 H88A 109.0 . .
N11 C88 H88B 109.0 . .
C85 C88 H88B 109.0 . .
H88A C88 H88B 107.8 . .
N12 C89 N11 111.8(2) . .
N12 C89 C90 124.5(3) . .
N11 C89 C90 123.7(2) . .
C89 C90 H90A 109.5 . .
C89 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C89 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C96 C91 N12 109.3(2) . .
C96 C91 C92 119.8(3) . .
N12 C91 C92 130.9(3) . .
C93 C92 C91 117.4(3) . .
C93 C92 H92 121.3 . .
C91 C92 H92 121.3 . .
C94 C93 C92 122.3(3) . .
C94 C93 H93 118.8 . .
C92 C93 H93 118.8 . .
C93 C94 C95 121.5(3) . .
C93 C94 H94 119.2 . .
C95 C94 H94 119.2 . .
C94 C95 C96 116.8(3) . .
C94 C95 H95 121.6 . .
C96 C95 H95 121.6 . .
C91 C96 C95 122.1(3) . .
C91 C96 N11 105.1(2) . .
C95 C96 N11 132.9(3) . .
C71 O10 Co2 100.8(2) . .
C66 C65 C70 120.0 . .
C66 C65 C71 115.21(19) . .
C70 C65 C71 124.78(19) . .
C65 C66 C67 120.0 . .
C65 C66 H66A 120.0 . .
C67 C66 H66A 120.0 . .
C68 C67 C66 120.0 . .
C68 C67 Cl6 120.84(15) . .
C66 C67 Cl6 119.02(15) . .
C69 C68 C67 120.0 . .
C69 C68 C72 117.9(2) . .
C67 C68 C72 121.7(2) . .
C70 C69 C68 120.0 . .
C70 C69 H69A 120.0 . .
C68 C69 H69A 120.0 . .
C69 C70 C65 120.0 . .
C69 C70 Cl5 116.18(14) . .
C65 C70 Cl5 123.82(14) . .
O9 C71 O10 120.4(3) . .
O9 C71 C65 121.5(3) . .
O10 C71 C65 118.0(3) . .
C71B O9B Co2 98.2(10) . .
C66B C65B C70B 120.0 . .
C66B C65B C71B 115.6(11) . .
C70B C65B C71B 124.3(11) . .
C67B C66B C65B 120.0 . .
C67B C66B Cl6B 115.8(8) . .
C65B C66B Cl6B 124.0(8) . .
C66B C67B C68B 120.0 . .
C66B C67B H67A 120.0 . .
C68B C67B H67A 120.0 . .
C69B C68B C67B 120.0 . .
C69B C68B C72 121.4(8) . .
C67B C68B C72 118.6(8) . .
C68B C69B C70B 120.0 . .
C68B C69B Cl5B 121.3(8) . .
C70B C69B Cl5B 118.7(8) . .
C69B C70B C65B 120.0 . .
C69B C70B H70A 120.0 . .
C65B C70B H70A 120.0 . .
O10B C71B O9B 121.8(11) . .
O10B C71B C65B 122.7(14) . .
O9B C71B C65B 110.7(14) . .
O10B C71B Co2 71.1(8) . .
O9B C71B Co2 52.1(9) . .
C65B C71B Co2 161.1(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.9545(19) .
Co1 O1 1.9604(17) .
Co1 N12 2.050(2) 2_656
Co1 N4 2.054(2) .
Co2 O8 1.9850(19) .
Co2 O9B 1.995(18) .
Co2 O10 1.997(3) .
Co2 N7 2.071(2) .
Co2 N5 2.073(2) .
Co2 C71B 2.502(10) .
Co3 O11 2.0106(18) .
Co3 N9 2.081(2) .
Co3 O3 2.085(2) 8_564
Co3 N1 2.153(2) 5_756
Co3 O1W 2.228(3) .
Co3 O4 2.2581(19) 8_564
Co3 C31 2.497(2) 8_564
Cl1 C26 1.737(3) .
Cl2 C29 1.736(3) .
O1 C32 1.261(3) .
O2 C32 1.228(3) .
O3 C31 1.255(3) .
O3 Co3 2.085(2) 8_565
O4 C31 1.229(3) .
O4 Co3 2.2583(19) 8_565
O5 C39 1.245(3) .
O6 C39 1.229(3) .
O7 C40 1.232(3) .
O8 C40 1.248(3) .
O11 C72 1.258(3) .
O12 C72 1.221(3) .
N1 C1 1.322(3) .
N1 C3 1.397(3) .
N1 Co3 2.153(2) 5_756
N2 C1 1.361(3) .
N2 C8 1.365(4) .
N2 C9 1.467(3) .
N3 C17T 1.363(4) .
N3 C24 1.374(4) .
N3 C16 1.458(4) .
N4 C17T 1.316(3) .
N4 C19 1.397(3) .
N5 C41 1.317(3) .
N5 C43 1.395(3) .
N6 C41 1.360(3) .
N6 C48 1.375(4) .
N6 C49 1.467(3) .
N7 C53 1.316(3) .
N7 C55 1.398(4) .
N8 C53 1.374(4) .
N8 C60 1.375(4) .
N8 C61 1.470(4) .
N9 C73 1.330(3) .
N9 C75 1.403(3) .
N10 C73 1.353(4) .
N10 C80 1.382(4) .
N10 C81 1.470(4) .
N11 C89 1.347(4) .
N11 C96 1.393(4) .
N11 C88 1.461(3) .
N12 C89 1.328(3) .
N12 C91 1.396(3) .
N12 Co1 2.050(2) 2_656
C1 C2 1.486(4) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.376(4) .
C3 C8 1.395(4) .
C4 C5 1.380(5) .
C4 H4 0.9300 .
C5 C6 1.391(7) .
C5 H5 0.9300 .
C6 C7 1.354(6) .
C6 H6 0.9300 .
C7 C8 1.388(4) .
C7 H7 0.9300 .
C9 C10 1.511(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.363(4) .
C10 C11 1.376(4) .
C11 C12 1.373(5) .
C11 H11 0.9300 .
C12 C13 1.371(4) .
C12 H12 0.9300 .
C13 C14 1.370(4) .
C13 C16 1.513(4) .
C14 C15 1.374(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17T C18 1.485(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C24 1.387(4) .
C19 C20 1.391(4) .
C20 C21 1.383(5) .
C20 H20 0.9300 .
C21 C22 1.383(6) .
C21 H21 0.9300 .
C22 C23 1.364(6) .
C22 H22 0.9300 .
C23 C24 1.393(4) .
C23 H23 0.9300 .
C25 C30 1.385(4) .
C25 C26 1.391(3) .
C25 C32 1.519(3) .
C26 C27 1.386(3) .
C27 C28 1.380(4) .
C27 H27 0.9300 .
C28 C29 1.395(3) .
C28 C31 1.510(3) .
C29 C30 1.377(3) .
C30 H30 0.9300 .
C31 Co3 2.497(2) 8_565
C33 C38 1.386(4) .
C33 C34 1.389(4) .
C33 C39 1.518(3) .
C34 C35 1.384(4) .
C34 H34 0.9300 .
C35 C36 1.396(4) .
C35 Cl4B 1.737(9) .
C35 Cl4 1.766(4) .
C36 C37 1.379(4) .
C36 C40 1.516(3) .
C37 C38 1.383(3) .
C37 H37 0.9300 .
C38 Cl3 1.720(4) .
C38 Cl3B 1.794(11) .
C41 C42 1.484(4) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.388(4) .
C43 C48 1.391(4) .
C44 C45 1.388(4) .
C44 H44 0.9300 .
C45 C46 1.386(6) .
C45 H45 0.9300 .
C46 C47 1.367(6) .
C46 H46 0.9300 .
C47 C48 1.393(4) .
C47 H47 0.9300 .
C49 C50 1.509(4) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.375(4) .
C50 C52 1.381(4) .
C51 C52 1.381(4) 5_786
C51 H51 0.9300 .
C52 C51 1.381(4) 5_786
C52 H52 0.9300 .
C53 C54 1.470(4) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C60 1.376(5) .
C55 C56 1.396(5) .
C56 C57 1.372(6) .
C56 H56 0.9300 .
C57 C58 1.368(8) .
C57 H57 0.9300 .
C58 C59 1.366(7) .
C58 H58 0.9300 .
C59 C60 1.417(5) .
C59 H59 0.9300 .
C61 C62 1.499(5) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.376(6) .
C62 C64 1.379(6) 2_656
C63 C64 1.392(5) .
C63 H63 0.9300 .
C64 C62 1.379(6) 2_656
C64 H64 0.9300 .
C72 C68 1.525(3) .
C72 C68B 1.527(6) .
C73 C74 1.476(4) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 C76 1.393(4) .
C75 C80 1.397(4) .
C76 C77 1.379(4) .
C76 H76 0.9300 .
C77 C78 1.381(5) .
C77 H77 0.9300 .
C78 C79 1.353(5) .
C78 H78 0.9300 .
C79 C80 1.406(5) .
C79 H79 0.9300 .
C81 C82 1.506(4) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.367(4) .
C82 C87 1.379(4) .
C83 C84 1.374(4) .
C83 H83 0.9300 .
C84 C85 1.373(4) .
C84 H84 0.9300 .
C85 C86 1.368(4) .
C85 C88 1.512(4) .
C86 C87 1.378(4) .
C86 H86 0.9300 .
C87 H87 0.9300 .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C89 C90 1.484(4) .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 C96 1.391(4) .
C91 C92 1.397(4) .
C92 C93 1.373(4) .
C92 H92 0.9300 .
C93 C94 1.373(5) .
C93 H93 0.9300 .
C94 C95 1.374(6) .
C94 H94 0.9300 .
C95 C96 1.393(4) .
C95 H95 0.9300 .
Cl5 C70 1.7162(19) .
Cl6 C67 1.723(2) .
O9 C71 1.241(4) .
O10 C71 1.271(4) .
C65 C66 1.3900 .
C65 C70 1.3900 .
C65 C71 1.518(3) .
C66 C67 1.3900 .
C66 H66A 0.9300 .
C67 C68 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C69 H69A 0.9300 .
O9B C71B 1.252(8) .
O10B C71B 1.246(8) .
Cl5B C69B 1.640(12) .
Cl6B C66B 1.777(12) .
C65B C66B 1.3900 .
C65B C70B 1.3900 .
C65B C71B 1.539(8) .
C66B C67B 1.3900 .
C67B C68B 1.3900 .
C67B H67A 0.9300 .
C68B C69B 1.3900 .
C69B C70B 1.3900 .
C70B H70A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C95 H95 Cl5 0.93 2.89 3.819(4) 176.3 1_545
C90 H90C Cl5 0.96 2.82 3.334(3) 114.8 .
C90 H90A Cl1 0.96 2.98 3.859(3) 153.2 2_656
C88 H88A O9 0.97 2.50 3.292(4) 138.9 1_545
C76 H76 O4 0.93 2.47 3.045(4) 120.5 8_564
C74 H74C O1W 0.96 2.25 3.072(6) 143.6 .
C74 H74A Cl5B 0.96 2.76 3.546(8) 140.1 .
C61 H61B O2W 0.97 2.55 3.501(8) 167.0 2_666
C59 H59 O2W 0.93 2.54 3.448(8) 166.1 2_666
C56 H56 O10B 0.93 2.05 2.663(17) 121.7 .
C54 H54C Cl4B 0.96 2.96 3.795(7) 145.9 .
C49 H49A O7 0.97 2.57 3.444(4) 150.0 5_776
C44 H44 O10 0.93 2.39 3.133(4) 137.1 .
C42 H42C O8 0.96 2.58 3.384(4) 141.3 .
C23 H23 Cl6 0.93 2.83 3.711(4) 158.1 5_766
C20 H20 Cl3B 0.93 2.98 3.746(13) 141.3 .
C20 H20 O5 0.93 2.32 3.076(4) 138.3 .
C18 H18C Cl2 0.96 2.98 3.670(3) 129.9 1_545
C9 H9A O2 0.97 2.43 3.305(4) 149.5 1_545
C2 H2A O11 0.96 2.37 3.170(4) 140.2 5_756
