#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:40:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179122 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/84/4308444.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_4308444
loop_
_publ_author_name
'Sara R. Halper'
'Seth M. Cohen'
_publ_contact_author_address
;U.C. San Diego
Department of Chemistry and Biochemistry
9500 Gilman Drive
La Jolla, CA 92093-0358
;
_publ_contact_author_email       scohen@ucsd.edu
_publ_contact_author_name        'Seth M. Cohen'
_publ_contact_author_phone       858-822-5596
_publ_section_title
;
Heterometallic Metal-Organic Frameworks Based on Tris(dipyrrinato)
Coordination Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              486
_journal_page_last               488
_journal_paper_doi               10.1021/ic048289z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C49 H45 Cl3 Co N9'
_chemical_formula_weight         925.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   20.9151(15)
_cell_length_b                   18.4021(13)
_cell_length_c                   23.3326(16)
_cell_measurement_reflns_used    7955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.21
_cell_volume                     8767.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72950
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.857865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         19754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²+1.7116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                15026
_reflns_number_total             19754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048289zsi20041217_044149_2.cif
_cod_data_source_block           Co(4-pyrdpm)3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308444
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C92 C 0.6459(3) -0.0846(3) 0.66825(19) 0.102(2) Uani 1 1 d . . .
H92A H 0.6020 -0.0714 0.6733 0.153 Uiso 1 1 calc R . .
H92B H 0.6740 -0.0954 0.7067 0.153 Uiso 1 1 calc R . .
H92C H 0.6429 -0.1276 0.6430 0.153 Uiso 1 1 calc R . .
C91 C 0.6735(3) -0.0245(4) 0.6413(4) 0.153(3) Uani 1 1 d . . .
H91A H 0.6928 0.0105 0.6726 0.183 Uiso 1 1 calc R . .
H91B H 0.7097 -0.0435 0.6245 0.183 Uiso 1 1 calc R . .
C90 C 0.6303(6) 0.0131(6) 0.5975(5) 0.254(7) Uani 1 1 d . . .
H90A H 0.6278 -0.0193 0.5632 0.305 Uiso 1 1 calc R . .
H90B H 0.5881 0.0062 0.6093 0.305 Uiso 1 1 calc R . .
Cl7 Cl 0.62984(5) -0.04124(5) 0.22359(5) 0.0617(3) Uani 1 1 d . . .
C87 C 0.60184(18) 0.04890(17) 0.22170(15) 0.0482(8) Uani 1 1 d . . .
H87 H 0.6126 0.0731 0.1866 0.058 Uiso 1 1 calc R . .
Cl3 Cl 0.74951(6) 0.19779(5) 0.48901(4) 0.0645(3) Uani 1 1 d . . .
Cl1 Cl 0.73232(4) 0.27264(4) 0.59301(4) 0.04496(19) Uani 1 1 d . . .
Co1 Co 0.370876(15) 0.256973(17) 0.110707(13) 0.01720(9) Uani 1 1 d . . .
Co2 Co 0.017738(15) 0.500040(16) 0.761596(13) 0.01605(9) Uani 1 1 d . . .
N11 N -0.05715(9) 0.54935(10) 0.78006(8) 0.0184(4) Uani 1 1 d . . .
N7 N 0.27903(10) 0.26211(11) 0.07330(8) 0.0201(4) Uani 1 1 d . . .
N10 N 0.07930(9) 0.56258(10) 0.81256(8) 0.0170(4) Uani 1 1 d . . .
N17 N 0.02267(9) 0.43852(10) 0.82958(8) 0.0180(4) Uani 1 1 d . . .
N16 N 0.08997(10) 0.45064(10) 0.73822(8) 0.0178(4) Uani 1 1 d . . .
N13 N 0.01126(9) 0.56834(10) 0.69699(8) 0.0178(4) Uani 1 1 d . . .
N1 N 0.35029(10) 0.27615(11) 0.18625(8) 0.0194(4) Uani 1 1 d . . .
N14 N -0.03936(10) 0.43070(11) 0.71334(8) 0.0192(4) Uani 1 1 d . . .
N4 N 0.36400(10) 0.15319(11) 0.12429(8) 0.0199(4) Uani 1 1 d . . .
N8 N 0.38158(10) 0.36129(11) 0.10426(8) 0.0207(4) Uani 1 1 d . . .
N5 N 0.38767(10) 0.24160(11) 0.03329(8) 0.0196(4) Uani 1 1 d . . .
N2 N 0.46337(10) 0.24647(11) 0.14364(8) 0.0194(4) Uani 1 1 d . . .
C47 C 0.00173(12) 0.64237(12) 0.84752(9) 0.0188(5) Uani 1 1 d . . .
C43 C 0.14458(12) 0.55860(13) 0.82225(10) 0.0207(5) Uani 1 1 d . . .
H43 H 0.1679 0.5228 0.8057 0.025 Uiso 1 1 calc R . .
N18 N 0.21886(11) 0.16835(11) 0.88750(9) 0.0257(5) Uani 1 1 d . . .
N12 N -0.01874(11) 0.82030(12) 0.96126(9) 0.0260(5) Uani 1 1 d . . .
C52 C -0.00541(12) 0.70433(13) 0.88645(10) 0.0199(5) Uani 1 1 d . . .
C79 C -0.01431(12) 0.44308(13) 0.86996(10) 0.0214(5) Uani 1 1 d . . .
H79 H -0.0468 0.4792 0.8700 0.026 Uiso 1 1 calc R . .
C5 C 0.46126(12) 0.26624(13) 0.24735(10) 0.0204(5) Uani 1 1 d . . .
C80 C 0.14995(11) 0.29151(12) 0.83834(10) 0.0179(5) Uani 1 1 d . . .
C10 C 0.50235(12) 0.26750(14) 0.30871(10) 0.0235(5) Uani 1 1 d . . .
C29 C 0.23816(12) 0.20579(14) 0.06119(10) 0.0236(5) Uani 1 1 d . . .
H29 H 0.2512 0.1565 0.0679 0.028 Uiso 1 1 calc R . .
C84 C 0.20718(13) 0.29749(14) 0.88040(11) 0.0249(5) Uani 1 1 d . . .
H84 H 0.2243 0.3440 0.8932 0.030 Uiso 1 1 calc R . .
C44 C 0.17456(12) 0.61450(14) 0.86029(10) 0.0237(5) Uani 1 1 d . . .
H44 H 0.2202 0.6230 0.8734 0.028 Uiso 1 1 calc R . .
C75 C 0.11043(11) 0.35666(12) 0.81470(10) 0.0179(5) Uani 1 1 d . . .
C33 C 0.26652(12) 0.39439(13) 0.06220(10) 0.0216(5) Uani 1 1 d . . .
C63 C -0.10951(13) 0.37632(14) 0.63644(11) 0.0269(5) Uani 1 1 d . . .
H63 H -0.1357 0.3674 0.5985 0.032 Uiso 1 1 calc R . .
C48 C -0.05576(12) 0.60855(13) 0.81756(10) 0.0196(5) Uani 1 1 d . . .
C81 C 0.12791(13) 0.22217(13) 0.82064(10) 0.0225(5) Uani 1 1 d . . .
H81 H 0.0889 0.2154 0.7915 0.027 Uiso 1 1 calc R . .
C19 C 0.37884(11) 0.10773(13) 0.02915(10) 0.0198(5) Uani 1 1 d . . .
C18 C 0.36740(11) 0.09703(13) 0.08466(10) 0.0208(5) Uani 1 1 d . . .
C61 C -0.06218(11) 0.49814(13) 0.62003(10) 0.0189(5) Uani 1 1 d . . .
C2 C 0.29385(12) 0.29281(14) 0.25805(10) 0.0237(5) Uani 1 1 d . . .
H2 H 0.2581 0.3004 0.2764 0.028 Uiso 1 1 calc R . .
C57 C 0.03961(12) 0.63324(13) 0.69902(10) 0.0212(5) Uani 1 1 d . . .
H57 H 0.0669 0.6535 0.7332 0.025 Uiso 1 1 calc R . .
C20 C 0.39045(11) 0.17533(13) 0.00545(10) 0.0199(5) Uani 1 1 d . . .
C23 C 0.40350(12) 0.29272(14) -0.00211(10) 0.0229(5) Uani 1 1 d . . .
H23 H 0.4047 0.3434 0.0059 0.027 Uiso 1 1 calc R . .
C50 C -0.16108(12) 0.57396(14) 0.78841(11) 0.0255(5) Uani 1 1 d . . .
H50 H -0.2073 0.5704 0.7828 0.031 Uiso 1 1 calc R . .
C72 C 0.17142(12) 0.42242(14) 0.69167(10) 0.0239(5) Uani 1 1 d . . .
H72 H 0.1992 0.4250 0.6644 0.029 Uiso 1 1 calc R . .
C32 C 0.24123(12) 0.32427(13) 0.05675(10) 0.0205(5) Uani 1 1 d . . .
C15 C 0.35114(13) 0.12196(14) 0.17202(10) 0.0244(5) Uani 1 1 d . . .
H15 H 0.3466 0.1477 0.2062 0.029 Uiso 1 1 calc R . .
C78 C 0.00115(12) 0.38781(14) 0.91208(10) 0.0232(5) Uani 1 1 d . . .
H78 H -0.0185 0.3800 0.9447 0.028 Uiso 1 1 calc R . .
C62 C -0.06972(12) 0.43817(13) 0.65401(10) 0.0201(5) Uani 1 1 d . . .
C77 C 0.05010(12) 0.34720(13) 0.89707(10) 0.0202(5) Uani 1 1 d . . .
H77 H 0.0707 0.3057 0.9172 0.024 Uiso 1 1 calc R . .
C4 C 0.39435(12) 0.27597(13) 0.24046(10) 0.0198(5) Uani 1 1 d . . .
N9 N 0.12544(11) 0.56639(13) 0.01691(10) 0.0340(5) Uani 1 1 d . . .
C71 C 0.11920(12) 0.46940(13) 0.69489(10) 0.0203(5) Uani 1 1 d . . .
H71 H 0.1063 0.5095 0.6694 0.024 Uiso 1 1 calc R . .
C24 C 0.37779(12) 0.04326(13) -0.00942(11) 0.0234(5) Uani 1 1 d . . .
C53 C 0.02142(13) 0.70082(14) 0.94647(10) 0.0236(5) Uani 1 1 d . . .
H53 H 0.0450 0.6590 0.9632 0.028 Uiso 1 1 calc R . .
C9 C 0.51086(12) 0.23255(14) 0.11504(11) 0.0233(5) Uani 1 1 d . . .
H9 H 0.5036 0.2244 0.0739 0.028 Uiso 1 1 calc R . .
C49 C -0.12079(13) 0.62352(14) 0.82300(11) 0.0244(5) Uani 1 1 d . . .
H49 H -0.1340 0.6607 0.8462 0.029 Uiso 1 1 calc R . .
N15 N -0.16958(12) 0.48704(14) 0.44084(9) 0.0348(6) Uani 1 1 d . . .
C74 C 0.12344(11) 0.38975(12) 0.76511(10) 0.0180(5) Uani 1 1 d . . .
C59 C -0.01589(12) 0.62201(13) 0.60673(10) 0.0221(5) Uani 1 1 d . . .
H59 H -0.0344 0.6303 0.5664 0.027 Uiso 1 1 calc R . .
C39 C 0.18012(13) 0.46183(15) -0.01081(11) 0.0286(6) Uani 1 1 d . . .
H39 H 0.1849 0.4286 -0.0408 0.034 Uiso 1 1 calc R . .
C56 C -0.03792(13) 0.76760(13) 0.86484(11) 0.0243(5) Uani 1 1 d . . .
H56 H -0.0563 0.7727 0.8241 0.029 Uiso 1 1 calc R . .
C54 C 0.01307(13) 0.75949(14) 0.98140(11) 0.0272(6) Uani 1 1 d . . .
H54 H 0.0312 0.7562 1.0223 0.033 Uiso 1 1 calc R . .
C3 C 0.35806(13) 0.28589(13) 0.28521(10) 0.0230(5) Uani 1 1 d . . .
H3 H 0.3755 0.2874 0.3263 0.028 Uiso 1 1 calc R . .
C22 C 0.41808(13) 0.26118(14) -0.05281(11) 0.0266(6) Uani 1 1 d . . .
H22 H 0.4312 0.2861 -0.0841 0.032 Uiso 1 1 calc R . .
C58 C 0.02400(13) 0.66827(14) 0.64396(10) 0.0237(5) Uani 1 1 d . . .
H58 H 0.0384 0.7149 0.6346 0.028 Uiso 1 1 calc R . .
C40 C 0.13418(14) 0.51703(15) -0.02257(12) 0.0313(6) Uani 1 1 d . . .
H40 H 0.1073 0.5199 -0.0609 0.038 Uiso 1 1 calc R . .
C51 C -0.11975(12) 0.52959(14) 0.76311(10) 0.0227(5) Uani 1 1 d . . .
H51 H -0.1346 0.4904 0.7372 0.027 Uiso 1 1 calc R . .
C36 C 0.42673(14) 0.47312(15) 0.11033(13) 0.0342(6) Uani 1 1 d . . .
H36 H 0.4589 0.5104 0.1181 0.041 Uiso 1 1 calc R . .
C73 C 0.17434(12) 0.37220(14) 0.73551(10) 0.0226(5) Uani 1 1 d . . .
H73 H 0.2045 0.3331 0.7445 0.027 Uiso 1 1 calc R . .
C45 C 0.12486(12) 0.65388(13) 0.87449(10) 0.0212(5) Uani 1 1 d . . .
H45 H 0.1294 0.6953 0.8993 0.025 Uiso 1 1 calc R . .
C17 C 0.35484(13) 0.02980(14) 0.11060(11) 0.0254(5) Uani 1 1 d . . .
H17 H 0.3535 -0.0170 0.0932 0.030 Uiso 1 1 calc R . .
C67 C -0.16035(13) 0.52685(15) 0.54019(11) 0.0277(6) Uani 1 1 d . . .
H67 H -0.1798 0.5517 0.5678 0.033 Uiso 1 1 calc R . .
C83 C 0.23934(13) 0.23505(14) 0.90373(11) 0.0267(5) Uani 1 1 d . . .
H83 H 0.2784 0.2402 0.9331 0.032 Uiso 1 1 calc R . .
C28 C 0.32951(13) 0.03712(15) -0.06125(11) 0.0279(6) Uani 1 1 d . . .
H28 H 0.2977 0.0742 -0.0724 0.034 Uiso 1 1 calc R . .
C6 C 0.49450(12) 0.25330(13) 0.20285(10) 0.0214(5) Uani 1 1 d . . .
C31 C 0.17500(12) 0.30253(15) 0.03545(10) 0.0251(5) Uani 1 1 d . . .
H31 H 0.1385 0.3337 0.0224 0.030 Uiso 1 1 calc R . .
C46 C 0.06506(12) 0.62128(13) 0.84517(9) 0.0184(5) Uani 1 1 d . . .
C64 C -0.10322(14) 0.33189(14) 0.68440(11) 0.0283(6) Uani 1 1 d . . .
H64 H -0.1241 0.2864 0.6862 0.034 Uiso 1 1 calc R . .
C34 C 0.33208(12) 0.41193(13) 0.08320(10) 0.0231(5) Uani 1 1 d . . .
C55 C -0.04321(13) 0.82320(14) 0.90341(11) 0.0277(6) Uani 1 1 d . . .
H55 H -0.0656 0.8661 0.8878 0.033 Uiso 1 1 calc R . .
C8 C 0.57312(13) 0.23147(15) 0.15327(11) 0.0271(6) Uani 1 1 d . . .
H8 H 0.6139 0.2232 0.1428 0.033 Uiso 1 1 calc R . .
C1 C 0.29086(12) 0.28648(14) 0.19730(10) 0.0228(5) Uani 1 1 d . . .
H1 H 0.2516 0.2892 0.1680 0.027 Uiso 1 1 calc R . .
C65 C -0.05963(13) 0.36712(13) 0.73057(11) 0.0242(5) Uani 1 1 d . . .
H65 H -0.0463 0.3480 0.7691 0.029 Uiso 1 1 calc R . .
C21 C 0.40981(12) 0.18797(14) -0.04838(10) 0.0247(5) Uani 1 1 d . . .
H21 H 0.4159 0.1522 -0.0761 0.030 Uiso 1 1 calc R . .
C26 C 0.41912(15) -0.07085(16) -0.03500(14) 0.0389(7) Uani 1 1 d . . .
H26 H 0.4512 -0.1081 -0.0260 0.047 Uiso 1 1 calc R . .
C35 C 0.36146(14) 0.48177(15) 0.08674(12) 0.0301(6) Uani 1 1 d . . .
H35 H 0.3397 0.5264 0.0749 0.036 Uiso 1 1 calc R . .
C30 C 0.17380(13) 0.22795(15) 0.03734(11) 0.0269(5) Uani 1 1 d . . .
H30 H 0.1367 0.1975 0.0249 0.032 Uiso 1 1 calc R . .
C42 C 0.21083(13) 0.50736(14) 0.08656(12) 0.0278(6) Uani 1 1 d . . .
H42 H 0.2371 0.5062 0.1252 0.033 Uiso 1 1 calc R . .
C70 C -0.07274(14) 0.46235(16) 0.51439(11) 0.0319(6) Uani 1 1 d . . .
H70 H -0.0301 0.4417 0.5237 0.038 Uiso 1 1 calc R . .
C14 C 0.52702(15) 0.20377(16) 0.33600(12) 0.0336(6) Uani 1 1 d . . .
H14 H 0.5172 0.1584 0.3167 0.040 Uiso 1 1 calc R . .
C66 C -0.09866(12) 0.49664(13) 0.55733(10) 0.0203(5) Uani 1 1 d . . .
C38 C 0.21927(12) 0.45550(14) 0.04548(11) 0.0242(5) Uani 1 1 d . . .
C82 C 0.16410(13) 0.16328(14) 0.84637(11) 0.0248(5) Uani 1 1 d . . .
H82 H 0.1488 0.1161 0.8338 0.030 Uiso 1 1 calc R . .
C60 C -0.02449(11) 0.55926(13) 0.63941(9) 0.0187(5) Uani 1 1 d . . .
C25 C 0.42267(14) -0.01295(15) 0.00383(13) 0.0303(6) Uani 1 1 d . . .
H25 H 0.4555 -0.0119 0.0391 0.036 Uiso 1 1 calc R . .
N6 N 0.37296(13) -0.07683(14) -0.08433(12) 0.0404(6) Uani 1 1 d . . .
C68 C -0.19321(13) 0.52032(15) 0.48237(12) 0.0311(6) Uani 1 1 d . . .
H68 H -0.2357 0.5411 0.4715 0.037 Uiso 1 1 calc R . .
C13 C 0.56627(15) 0.20706(18) 0.39183(12) 0.0386(7) Uani 1 1 d . . .
H13 H 0.5822 0.1626 0.4103 0.046 Uiso 1 1 calc R . .
N3 N 0.58301(12) 0.26773(15) 0.42115(10) 0.0375(6) Uani 1 1 d . . .
C37 C 0.43716(13) 0.39839(14) 0.12090(11) 0.0253(5) Uani 1 1 d . . .
H37 H 0.4784 0.3772 0.1377 0.030 Uiso 1 1 calc R . .
C7 C 0.56316(13) 0.24474(14) 0.20849(11) 0.0258(5) Uani 1 1 d . . .
H7 H 0.5958 0.2477 0.2437 0.031 Uiso 1 1 calc R . .
C11 C 0.51776(15) 0.33140(17) 0.33884(13) 0.0382(7) Uani 1 1 d . . .
H11 H 0.5014 0.3765 0.3220 0.046 Uiso 1 1 calc R . .
C76 C 0.06403(11) 0.37892(13) 0.84574(9) 0.0180(5) Uani 1 1 d . . .
C41 C 0.16378(14) 0.56063(15) 0.07047(12) 0.0325(6) Uani 1 1 d . . .
H41 H 0.1584 0.5952 0.0993 0.039 Uiso 1 1 calc R . .
C27 C 0.32918(15) -0.02411(16) -0.09576(13) 0.0366(7) Uani 1 1 d . . .
H27 H 0.2952 -0.0285 -0.1299 0.044 Uiso 1 1 calc R . .
C16 C 0.34509(13) 0.04554(15) 0.16539(11) 0.0282(6) Uani 1 1 d . . .
H16 H 0.3360 0.0119 0.1935 0.034 Uiso 1 1 calc R . .
C12 C 0.55798(17) 0.32844(19) 0.39471(13) 0.0466(8) Uani 1 1 d . . .
H12 H 0.5682 0.3729 0.4154 0.056 Uiso 1 1 calc R . .
C69 C -0.11025(15) 0.45882(18) 0.45775(12) 0.0391(7) Uani 1 1 d . . .
H69 H -0.0922 0.4345 0.4290 0.047 Uiso 1 1 calc R . .
Cl2 Cl 0.74521(5) 0.35565(5) 0.49196(4) 0.0577(2) Uani 1 1 d . . .
C85 C 0.71581(16) 0.27444(17) 0.51598(15) 0.0443(8) Uani 1 1 d . . .
H85 H 0.6672 0.2730 0.5012 0.053 Uiso 1 1 calc R . .
Cl8 Cl 0.51690(5) 0.05152(5) 0.21419(5) 0.0675(3) Uani 1 1 d . . .
Cl9 Cl 0.64322(7) 0.09539(6) 0.28454(5) 0.0859(4) Uani 1 1 d . . .
C88 C 0.5741(3) 0.1101(3) 0.5318(2) 0.0964(18) Uani 1 1 d . . .
H88A H 0.5538 0.0757 0.5011 0.145 Uiso 1 1 calc R . .
H88B H 0.5944 0.1498 0.5141 0.145 Uiso 1 1 calc R . .
H88C H 0.5406 0.1298 0.5510 0.145 Uiso 1 1 calc R . .
C89 C 0.6234(4) 0.0731(6) 0.5745(4) 0.185(5) Uani 1 1 d . . .
H89A H 0.6632 0.0782 0.5582 0.221 Uiso 1 1 calc R . .
H89B H 0.6304 0.1064 0.6087 0.221 Uiso 1 1 calc R . .
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'
Co Co 0.3494 0.9721 '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'
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
_geom_angle_publ_flag
C90 C91 C92 116.1(7) . . ?
C89 C90 C91 140.0(12) . . ?
Cl8 C87 Cl9 112.14(19) . . ?
Cl8 C87 Cl7 110.8(2) . . ?
Cl9 C87 Cl7 109.75(19) . . ?
N2 Co1 N7 175.66(8) . . ?
N2 Co1 N5 89.32(8) . . ?
N7 Co1 N5 87.08(8) . . ?
N2 Co1 N1 93.27(8) . . ?
N7 Co1 N1 90.40(8) . . ?
N5 Co1 N1 176.81(8) . . ?
N2 Co1 N8 90.43(8) . . ?
N7 Co1 N8 92.10(8) . . ?
N5 Co1 N8 91.43(8) . . ?
N1 Co1 N8 86.70(8) . . ?
N2 Co1 N4 86.55(8) . . ?
N7 Co1 N4 91.17(8) . . ?
N5 Co1 N4 92.48(8) . . ?
N1 Co1 N4 89.53(8) . . ?
N8 Co1 N4 175.03(8) . . ?
N10 Co2 N17 86.20(8) . . ?
N10 Co2 N14 175.24(8) . . ?
N17 Co2 N14 90.45(8) . . ?
N10 Co2 N11 92.71(8) . . ?
N17 Co2 N11 89.65(8) . . ?
N14 Co2 N11 90.65(8) . . ?
N10 Co2 N16 89.79(8) . . ?
N17 Co2 N16 92.86(8) . . ?
N14 Co2 N16 86.99(8) . . ?
N11 Co2 N16 176.57(8) . . ?
N10 Co2 N13 91.00(8) . . ?
N17 Co2 N13 175.44(8) . . ?
N14 Co2 N13 92.55(8) . . ?
N11 Co2 N13 86.89(8) . . ?
N16 Co2 N13 90.73(8) . . ?
C51 N11 C48 106.6(2) . . ?
C51 N11 Co2 126.53(17) . . ?
C48 N11 Co2 126.70(16) . . ?
C29 N7 C32 106.2(2) . . ?
C29 N7 Co1 125.88(17) . . ?
C32 N7 Co1 127.80(16) . . ?
C43 N10 C46 106.39(19) . . ?
C43 N10 Co2 126.26(16) . . ?
C46 N10 Co2 127.34(16) . . ?
C79 N17 C76 106.04(19) . . ?
C79 N17 Co2 126.99(17) . . ?
C76 N17 Co2 126.94(15) . . ?
C71 N16 C74 106.30(19) . . ?
C71 N16 Co2 127.15(16) . . ?
C74 N16 Co2 126.51(15) . . ?
C57 N13 C60 106.43(19) . . ?
C57 N13 Co2 126.68(16) . . ?
C60 N13 Co2 126.89(16) . . ?
C1 N1 C4 106.55(19) . . ?
C1 N1 Co1 126.95(17) . . ?
C4 N1 Co1 126.31(16) . . ?
C65 N14 C62 106.2(2) . . ?
C65 N14 Co2 126.80(16) . . ?
C62 N14 Co2 127.01(16) . . ?
C15 N4 C18 106.4(2) . . ?
C15 N4 Co1 126.52(17) . . ?
C18 N4 Co1 126.96(16) . . ?
C37 N8 C34 107.1(2) . . ?
C37 N8 Co1 126.31(17) . . ?
C34 N8 Co1 126.58(17) . . ?
C23 N5 C20 106.70(19) . . ?
C23 N5 Co1 126.30(17) . . ?
C20 N5 Co1 126.84(16) . . ?
C9 N2 C6 105.8(2) . . ?
C9 N2 Co1 127.58(17) . . ?
C6 N2 Co1 126.58(16) . . ?
C46 C47 C48 125.3(2) . . ?
C46 C47 C52 117.4(2) . . ?
C48 C47 C52 117.2(2) . . ?
N10 C43 C44 111.4(2) . . ?
C83 N18 C82 116.4(2) . . ?
C54 N12 C55 116.2(2) . . ?
C56 C52 C53 117.6(2) . . ?
C56 C52 C47 121.9(2) . . ?
C53 C52 C47 120.5(2) . . ?
N17 C79 C78 111.4(2) . . ?
C4 C5 C6 126.3(2) . . ?
C4 C5 C10 117.6(2) . . ?
C6 C5 C10 116.1(2) . . ?
C84 C80 C81 117.8(2) . . ?
C84 C80 C75 121.7(2) . . ?
C81 C80 C75 120.4(2) . . ?
C11 C10 C14 118.0(2) . . ?
C11 C10 C5 121.6(2) . . ?
C14 C10 C5 120.4(2) . . ?
N7 C29 C30 112.0(2) . . ?
C80 C84 C83 119.2(2) . . ?
C45 C44 C43 106.3(2) . . ?
C74 C75 C76 126.2(2) . . ?
C74 C75 C80 117.9(2) . . ?
C76 C75 C80 115.9(2) . . ?
C32 C33 C34 125.1(2) . . ?
C32 C33 C38 117.3(2) . . ?
C34 C33 C38 117.6(2) . . ?
C64 C63 C62 107.3(2) . . ?
N11 C48 C47 124.1(2) . . ?
N11 C48 C49 108.5(2) . . ?
C47 C48 C49 127.2(2) . . ?
C82 C81 C80 118.4(2) . . ?
C18 C19 C20 125.1(2) . . ?
C18 C19 C24 118.1(2) . . ?
C20 C19 C24 116.7(2) . . ?
C19 C18 N4 123.9(2) . . ?
C19 C18 C17 127.4(2) . . ?
N4 C18 C17 108.7(2) . . ?
C62 C61 C60 125.7(2) . . ?
C62 C61 C66 116.5(2) . . ?
C60 C61 C66 117.8(2) . . ?
C3 C2 C1 106.6(2) . . ?
N13 C57 C58 111.4(2) . . ?
N5 C20 C19 124.4(2) . . ?
N5 C20 C21 108.6(2) . . ?
C19 C20 C21 126.9(2) . . ?
N5 C23 C22 110.8(2) . . ?
C49 C50 C51 106.0(2) . . ?
C73 C72 C71 106.5(2) . . ?
C33 C32 N7 123.6(2) . . ?
C33 C32 C31 127.9(2) . . ?
N7 C32 C31 108.4(2) . . ?
N4 C15 C16 111.5(2) . . ?
C77 C78 C79 106.7(2) . . ?
C61 C62 N14 124.1(2) . . ?
C61 C62 C63 127.3(2) . . ?
N14 C62 C63 108.6(2) . . ?
C78 C77 C76 107.0(2) . . ?
C5 C4 N1 123.9(2) . . ?
C5 C4 C3 127.9(2) . . ?
N1 C4 C3 108.1(2) . . ?
C40 N9 C41 116.6(2) . . ?
N16 C71 C72 111.7(2) . . ?
C25 C24 C28 117.3(2) . . ?
C25 C24 C19 122.7(2) . . ?
C28 C24 C19 120.0(2) . . ?
C54 C53 C52 118.7(2) . . ?
N2 C9 C8 111.8(2) . . ?
C50 C49 C48 107.2(2) . . ?
C69 N15 C68 115.9(2) . . ?
C75 C74 N16 123.9(2) . . ?
C75 C74 C73 127.4(2) . . ?
N16 C74 C73 108.57(19) . . ?
C58 C59 C60 107.3(2) . . ?
C40 C39 C38 119.3(3) . . ?
C55 C56 C52 119.1(2) . . ?
N12 C54 C53 124.3(2) . . ?
C2 C3 C4 107.3(2) . . ?
C21 C22 C23 106.8(2) . . ?
C59 C58 C57 106.5(2) . . ?
N9 C40 C39 123.8(3) . . ?
N11 C51 C50 111.7(2) . . ?
C35 C36 C37 106.8(2) . . ?
C72 C73 C74 107.0(2) . . ?
C44 C45 C46 107.2(2) . . ?
C16 C17 C18 106.9(2) . . ?
C68 C67 C66 118.9(2) . . ?
N18 C83 C84 123.8(2) . . ?
C27 C28 C24 118.6(3) . . ?
C5 C6 N2 123.5(2) . . ?
C5 C6 C7 127.5(2) . . ?
N2 C6 C7 109.0(2) . . ?
C30 C31 C32 107.0(2) . . ?
N10 C46 C47 123.8(2) . . ?
N10 C46 C45 108.7(2) . . ?
C47 C46 C45 127.5(2) . . ?
C63 C64 C65 106.4(2) . . ?
C33 C34 N8 124.5(2) . . ?
C33 C34 C35 127.8(2) . . ?
N8 C34 C35 107.7(2) . . ?
N12 C55 C56 124.1(2) . . ?
C7 C8 C9 106.5(2) . . ?
N1 C1 C2 111.4(2) . . ?
N14 C65 C64 111.6(2) . . ?
C22 C21 C20 107.1(2) . . ?
N6 C26 C25 123.4(3) . . ?
C36 C35 C34 107.5(2) . . ?
C31 C30 C29 106.3(2) . . ?
C41 C42 C38 119.2(3) . . ?
C69 C70 C66 118.7(3) . . ?
C10 C14 C13 119.0(3) . . ?
C67 C66 C70 117.4(2) . . ?
C67 C66 C61 121.5(2) . . ?
C70 C66 C61 121.1(2) . . ?
C42 C38 C39 117.1(2) . . ?
C42 C38 C33 120.8(2) . . ?
C39 C38 C33 122.0(2) . . ?
N18 C82 C81 124.3(2) . . ?
C61 C60 N13 123.8(2) . . ?
C61 C60 C59 127.8(2) . . ?
N13 C60 C59 108.4(2) . . ?
C24 C25 C26 119.2(3) . . ?
C27 N6 C26 116.9(2) . . ?
N15 C68 C67 124.6(3) . . ?
N3 C13 C14 124.3(3) . . ?
C13 N3 C12 116.0(2) . . ?
N8 C37 C36 111.0(2) . . ?
C8 C7 C6 106.8(2) . . ?
C10 C11 C12 118.3(3) . . ?
C75 C76 N17 123.5(2) . . ?
C75 C76 C77 127.7(2) . . ?
N17 C76 C77 108.82(19) . . ?
N9 C41 C42 124.0(3) . . ?
N6 C27 C28 124.4(3) . . ?
C17 C16 C15 106.5(2) . . ?
N3 C12 C11 124.5(3) . . ?
N15 C69 C70 124.5(3) . . ?
Cl3 C85 Cl2 112.0(2) . . ?
Cl3 C85 Cl1 110.31(17) . . ?
Cl2 C85 Cl1 109.78(17) . . ?
C90 C89 C88 136.8(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C92 C91 1.452(8) . ?
C91 C90 1.393(9) . ?
C90 C89 1.223(11) . ?
Cl7 C87 1.756(3) . ?
C87 Cl8 1.748(4) . ?
C87 Cl9 1.755(4) . ?
Cl3 C85 1.753(4) . ?
Cl1 C85 1.756(3) . ?
Co1 N2 1.930(2) . ?
Co1 N7 1.933(2) . ?
Co1 N5 1.9342(19) . ?
Co1 N1 1.9352(19) . ?
Co1 N8 1.942(2) . ?
Co1 N4 1.946(2) . ?
Co2 N10 1.9323(19) . ?
Co2 N17 1.9333(19) . ?
Co2 N14 1.934(2) . ?
Co2 N11 1.9377(19) . ?
Co2 N16 1.9398(19) . ?
Co2 N13 1.9446(19) . ?
N11 C51 1.334(3) . ?
N11 C48 1.394(3) . ?
N7 C29 1.334(3) . ?
N7 C32 1.397(3) . ?
N10 C43 1.337(3) . ?
N10 C46 1.390(3) . ?
N17 C79 1.345(3) . ?
N17 C76 1.397(3) . ?
N16 C71 1.335(3) . ?
N16 C74 1.396(3) . ?
N13 C57 1.330(3) . ?
N13 C60 1.399(3) . ?
N1 C1 1.337(3) . ?
N1 C4 1.394(3) . ?
N14 C65 1.336(3) . ?
N14 C62 1.399(3) . ?
N4 C15 1.331(3) . ?
N4 C18 1.399(3) . ?
N8 C37 1.331(3) . ?
N8 C34 1.400(3) . ?
N5 C23 1.340(3) . ?
N5 C20 1.389(3) . ?
N2 C9 1.336(3) . ?
N2 C6 1.400(3) . ?
C47 C46 1.393(3) . ?
C47 C48 1.399(3) . ?
C47 C52 1.485(3) . ?
C43 C44 1.414(3) . ?
N18 C83 1.328(3) . ?
N18 C82 1.329(3) . ?
N12 C54 1.334(3) . ?
N12 C55 1.337(3) . ?
C52 C56 1.387(3) . ?
C52 C53 1.393(3) . ?
C79 C78 1.403(3) . ?
C5 C4 1.385(3) . ?
C5 C6 1.389(3) . ?
C5 C10 1.502(3) . ?
C80 C84 1.378(3) . ?
C80 C81 1.389(3) . ?
C80 C75 1.492(3) . ?
C10 C11 1.372(4) . ?
C10 C14 1.380(4) . ?
C29 C30 1.401(4) . ?
C84 C83 1.382(4) . ?
C44 C45 1.366(3) . ?
C75 C74 1.385(3) . ?
C75 C76 1.392(3) . ?
C33 C32 1.390(3) . ?
C33 C34 1.391(4) . ?
C33 C38 1.492(3) . ?
C63 C64 1.369(4) . ?
C63 C62 1.417(3) . ?
C48 C49 1.420(3) . ?
C81 C82 1.382(4) . ?
C19 C18 1.381(3) . ?
C19 C20 1.404(3) . ?
C19 C24 1.486(3) . ?
C18 C17 1.426(3) . ?
C61 C62 1.388(3) . ?
C61 C60 1.392(3) . ?
C61 C66 1.497(3) . ?
C2 C3 1.361(4) . ?
C2 C1 1.410(3) . ?
C57 C58 1.411(3) . ?
C20 C21 1.420(3) . ?
C23 C22 1.409(3) . ?
C50 C49 1.378(4) . ?
C50 C51 1.408(4) . ?
C72 C73 1.370(3) . ?
C72 C71 1.408(3) . ?
C32 C31 1.424(3) . ?
C15 C16 1.418(4) . ?
C78 C77 1.373(3) . ?
C77 C76 1.418(3) . ?
C4 C3 1.429(3) . ?
N9 C40 1.334(4) . ?
N9 C41 1.335(4) . ?
C24 C25 1.386(4) . ?
C24 C28 1.402(4) . ?
C53 C54 1.386(3) . ?
C9 C8 1.410(4) . ?
N15 C69 1.324(4) . ?
N15 C68 1.329(4) . ?
C74 C73 1.426(3) . ?
C59 C58 1.364(4) . ?
C59 C60 1.417(3) . ?
C39 C40 1.384(4) . ?
C39 C38 1.394(4) . ?
C56 C55 1.383(4) . ?
C22 C21 1.365(4) . ?
C36 C35 1.366(4) . ?
C36 C37 1.406(4) . ?
C45 C46 1.422(3) . ?
C17 C16 1.368(3) . ?
C67 C68 1.380(4) . ?
C67 C66 1.382(4) . ?
C28 C27 1.384(4) . ?
C6 C7 1.422(4) . ?
C31 C30 1.374(4) . ?
C64 C65 1.410(4) . ?
C34 C35 1.419(4) . ?
C8 C7 1.371(4) . ?
C26 N6 1.337(4) . ?
C26 C25 1.390(4) . ?
C42 C41 1.382(4) . ?
C42 C38 1.391(4) . ?
C70 C69 1.385(4) . ?
C70 C66 1.389(3) . ?
C14 C13 1.383(4) . ?
N6 C27 1.321(4) . ?
C13 N3 1.317(4) . ?
N3 C12 1.328(4) . ?
C11 C12 1.391(4) . ?
Cl2 C85 1.754(3) . ?
C88 C89 1.441(8) . ?
