#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:37:57 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178878 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/07/4110728.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_4110728
loop_
_publ_author_name
'Dmitri V. Konarev'
'Salavat S. Khasanov'
'Akihiro Otsuka'
'Gunzi Saito'
'Rimma N. Lyubovskaya'
_publ_contact_author_address
;
Devision of chemistry, Graduate School of Science,
Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan
;
_publ_contact_author_email       saito@kuchem.kyoto-u.ac.jp
_publ_contact_author_name        'Professor G. Saito'
_publ_section_title
;
 Negatively Charged π-(C60-)2 Dimer with Biradical State at Room
 Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9292
_journal_page_last               9293
_journal_paper_doi               10.1021/ja062143c
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
;
 (C120), 2(C7 H15 N2), 2(C48 H36 N4 O4 CO1), 2(C6 H4 CL2), 
 2(C6.75 H4.75 N0.75 Cl0.5)
;
_chemical_formula_sum            'C255.5 H119.5 Cl5 Co2 N13.5 O8'
_chemical_formula_weight         3801.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.336(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7980(5)
_cell_length_b                   24.3140(14)
_cell_length_c                   25.6050(15)
_cell_measurement_reflns_used    40461
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     8450.7(8)
_computing_cell_refinement       MAC-DENZO
_computing_data_collection       MAC-DENZO
_computing_data_reduction        MAC-DENZO
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.08
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'MAC-Science Image Plate'
_diffrn_measurement_method
'Image plate oscillation pattern reflections integration'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26802
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; reflections integration process includes scaling procedures that include 
 absorption corrections too
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       prism
_exptl_crystal_F_000             3900
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1458
_refine_ls_number_reflns         15790
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0716P)²+4.2857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                11790
_reflns_number_total             15790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062143csi20060329_103820.cif
_cod_data_source_block           dk103_1n
_cod_database_code               4110728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C101 C -0.44148(17) -0.50575(10) 0.53587(10) 0.0271(5) Uani 1 1 d . . .
C102 C -0.42906(18) -0.55098(10) 0.57713(10) 0.0291(5) Uani 1 1 d . . .
C103 C -0.33368(18) -0.54737(10) 0.61004(10) 0.0305(5) Uani 1 1 d . . .
C104 C -0.28896(18) -0.49633(11) 0.59810(10) 0.0320(6) Uani 1 1 d . . .
C105 C -0.35617(18) -0.46818(10) 0.55794(10) 0.0296(5) Uani 1 1 d . . .
C106 C -0.54664(17) -0.47715(10) 0.52450(10) 0.0282(5) Uani 1 1 d . . .
C107 C -0.54796(19) -0.41632(10) 0.53733(10) 0.0314(5) Uani 1 1 d . . .
C108 C -0.63161(19) -0.40397(11) 0.56117(10) 0.0336(6) Uani 1 1 d . . .
C109 C -0.67669(18) -0.45483(11) 0.57295(10) 0.0334(6) Uani 1 1 d . . .
C110 C -0.62076(17) -0.49932(11) 0.55645(10) 0.0307(5) Uani 1 1 d . . .
C111 C -0.50642(18) -0.57248(10) 0.59779(10) 0.0302(5) Uani 1 1 d . . .
C112 C -0.60417(18) -0.54611(10) 0.58711(10) 0.0310(5) Uani 1 1 d . . .
C113 C -0.64605(18) -0.55080(11) 0.63515(11) 0.0338(6) Uani 1 1 d . . .
C114 C -0.57651(19) -0.57974(11) 0.67452(11) 0.0344(6) Uani 1 1 d . . .
C115 C -0.49065(19) -0.59272(10) 0.65194(11) 0.0326(6) Uani 1 1 d . . .
C116 C -0.31687(18) -0.56800(10) 0.66225(10) 0.0325(6) Uani 1 1 d . . .
C117 C -0.39738(19) -0.59085(10) 0.68314(11) 0.0337(6) Uani 1 1 d . . .
C118 C -0.38583(19) -0.57475(10) 0.73880(10) 0.0332(6) Uani 1 1 d . . .
C119 C -0.29778(19) -0.54192(10) 0.75190(10) 0.0327(6) Uani 1 1 d . . .
C120 C -0.25525(19) -0.53725(11) 0.70431(11) 0.0341(6) Uani 1 1 d . . .
C121 C -0.22872(18) -0.46740(11) 0.63869(11) 0.0342(6) Uani 1 1 d . . .
C122 C -0.21245(18) -0.48787(12) 0.69260(11) 0.0356(6) Uani 1 1 d . . .
C123 C -0.20986(19) -0.44167(12) 0.72833(11) 0.0368(6) Uani 1 1 d . . .
C124 C -0.22564(19) -0.39220(12) 0.69607(11) 0.0376(6) Uani 1 1 d . . .
C125 C -0.23767(19) -0.40865(12) 0.64056(11) 0.0363(6) Uani 1 1 d . . .
C126 C -0.36541(18) -0.41165(11) 0.56033(10) 0.0326(6) Uani 1 1 d . . .
C127 C -0.3049(2) -0.38087(11) 0.60235(11) 0.0364(6) Uani 1 1 d . . .
C128 C -0.3627(2) -0.33614(11) 0.61764(11) 0.0387(6) Uani 1 1 d . . .
C129 C -0.4602(2) -0.33884(10) 0.58586(11) 0.0366(6) Uani 1 1 d . . .
C130 C -0.46332(19) -0.38538(10) 0.54955(10) 0.0320(5) Uani 1 1 d . . .
C131 C -0.4814(2) -0.39958(11) 0.80165(10) 0.0371(6) Uani 1 1 d . . .
C132 C -0.4972(2) -0.35022(11) 0.76961(11) 0.0394(6) Uani 1 1 d . . .
C133 C -0.5948(2) -0.35327(12) 0.73736(11) 0.0406(7) Uani 1 1 d . . .
C134 C -0.6398(2) -0.40384(12) 0.74982(11) 0.0405(6) Uani 1 1 d . . .
C135 C -0.5699(2) -0.43293(12) 0.78904(11) 0.0373(6) Uani 1 1 d . . .
C136 C -0.3893(2) -0.42454(11) 0.81138(10) 0.0343(6) Uani 1 1 d . . .
C137 C -0.3811(2) -0.48400(11) 0.80903(10) 0.0337(6) Uani 1 1 d . . .
C138 C -0.29544(19) -0.49703(11) 0.78628(10) 0.0330(6) Uani 1 1 d . . .
C139 C -0.25042(19) -0.44593(11) 0.77409(11) 0.0354(6) Uani 1 1 d . . .
C140 C -0.3082(2) -0.40127(11) 0.78959(10) 0.0357(6) Uani 1 1 d . . .
C141 C -0.4193(2) -0.32744(11) 0.74856(12) 0.0414(7) Uani 1 1 d . . .
C142 C -0.3236(2) -0.35380(11) 0.75874(11) 0.0383(6) Uani 1 1 d . . .
C143 C -0.2821(2) -0.34952(11) 0.71040(11) 0.0401(6) Uani 1 1 d . . .
C144 C -0.3509(2) -0.32028(11) 0.67137(11) 0.0402(6) Uani 1 1 d . . .
C145 C -0.4358(2) -0.30678(10) 0.69435(12) 0.0410(7) Uani 1 1 d . . .
C146 C -0.6110(2) -0.33303(12) 0.68506(11) 0.0417(7) Uani 1 1 d . . .
C147 C -0.5301(2) -0.30959(11) 0.66345(12) 0.0422(7) Uani 1 1 d . . .
C148 C -0.5425(2) -0.32562(11) 0.60770(11) 0.0389(6) Uani 1 1 d . . .
C149 C -0.6300(2) -0.35842(11) 0.59536(11) 0.0380(6) Uani 1 1 d . . .
C150 C -0.6730(2) -0.36390(12) 0.64326(11) 0.0406(7) Uani 1 1 d . . .
C151 C -0.69991(19) -0.43367(13) 0.70867(11) 0.0393(6) Uani 1 1 d . . .
C152 C -0.71592(19) -0.41277(12) 0.65463(11) 0.0403(6) Uani 1 1 d . . .
C153 C -0.71885(18) -0.45944(12) 0.61890(11) 0.0368(6) Uani 1 1 d . . .
C154 C -0.70271(18) -0.50839(12) 0.65041(11) 0.0369(6) Uani 1 1 d . . .
C155 C -0.69093(19) -0.49238(12) 0.70628(11) 0.0376(6) Uani 1 1 d . . .
C156 C -0.5618(2) -0.49032(11) 0.78681(10) 0.0363(6) Uani 1 1 d . . .
C157 C -0.62332(19) -0.52053(12) 0.74419(10) 0.0363(6) Uani 1 1 d . . .
C158 C -0.5657(2) -0.56455(11) 0.72835(11) 0.0351(6) Uani 1 1 d . . .
C159 C -0.4680(2) -0.56209(11) 0.76061(10) 0.0340(6) Uani 1 1 d . . .
C160 C -0.46587(19) -0.51586(11) 0.79686(10) 0.0337(6) Uani 1 1 d . . .
Co1 Co -0.07432(2) -0.317216(14) 0.720349(13) 0.02951(10) Uani 1 1 d . . .
N201 N -0.00440(15) -0.38435(8) 0.70132(9) 0.0321(5) Uani 1 1 d . A .
N202 N -0.05612(15) -0.34394(8) 0.79490(8) 0.0307(5) Uani 1 1 d . A .
N203 N -0.15409(15) -0.25325(8) 0.73831(8) 0.0298(4) Uani 1 1 d . A .
N204 N -0.10339(15) -0.29489(9) 0.64490(8) 0.0309(5) Uani 1 1 d . A .
C201 C 0.00478(18) -0.40086(10) 0.65096(10) 0.0301(5) Uani 1 1 d . . .
C202 C 0.04773(18) -0.45487(10) 0.65203(11) 0.0342(6) Uani 1 1 d . A .
H202 H 0.0621 -0.4749 0.6225 0.041 Uiso 1 1 calc R . .
C203 C 0.06346(19) -0.47143(11) 0.70264(11) 0.0350(6) Uani 1 1 d . . .
H203 H 0.0907 -0.5057 0.7157 0.042 Uiso 1 1 calc R A .
C204 C 0.03135(18) -0.42762(10) 0.73387(11) 0.0319(6) Uani 1 1 d . A .
C205 C 0.03241(19) -0.43126(11) 0.78813(11) 0.0332(6) Uani 1 1 d . . .
C206 C -0.00826(19) -0.39079(11) 0.81623(10) 0.0336(6) Uani 1 1 d . A .
C207 C -0.0111(2) -0.39470(11) 0.87208(11) 0.0389(6) Uani 1 1 d . . .
H207 H 0.0179 -0.4226 0.8958 0.047 Uiso 1 1 calc R A .
C208 C -0.0630(2) -0.35090(11) 0.88406(11) 0.0391(6) Uani 1 1 d . A .
H208 H -0.0776 -0.3423 0.9180 0.047 Uiso 1 1 calc R . .
C209 C -0.09227(19) -0.31978(10) 0.83638(10) 0.0327(6) Uani 1 1 d . . .
C210 C -0.15275(19) -0.27347(10) 0.83297(10) 0.0319(5) Uani 1 1 d . A .
C211 C -0.18252(18) -0.24364(10) 0.78644(10) 0.0304(5) Uani 1 1 d . . .
C212 C -0.25201(19) -0.19921(10) 0.78169(11) 0.0337(6) Uani 1 1 d . A .
H212 H -0.2826 -0.1848 0.8092 0.040 Uiso 1 1 calc R . .
C213 C -0.26581(19) -0.18167(10) 0.73100(11) 0.0340(6) Uani 1 1 d . . .
H213 H -0.3078 -0.1526 0.7160 0.041 Uiso 1 1 calc R A .
C214 C -0.20499(18) -0.21525(10) 0.70391(10) 0.0308(5) Uani 1 1 d . A .
C215 C -0.20251(19) -0.21087(10) 0.64978(11) 0.0330(6) Uani 1 1 d . . .
C216 C -0.15203(19) -0.24830(10) 0.62313(10) 0.0327(6) Uani 1 1 d . A .
C217 C -0.1479(2) -0.24446(11) 0.56757(11) 0.0379(6) Uani 1 1 d . . .
H217 H -0.1741 -0.2157 0.5442 0.046 Uiso 1 1 calc R A .
C218 C -0.0998(2) -0.28929(11) 0.55492(11) 0.0370(6) Uani 1 1 d . A .
H218 H -0.0863 -0.2983 0.5209 0.044 Uiso 1 1 calc R . .
C219 C -0.07295(19) -0.32084(10) 0.60268(10) 0.0324(6) Uani 1 1 d . . .
C220 C -0.02432(18) -0.37140(10) 0.60454(11) 0.0323(5) Uani 1 1 d . A .
C221 C -0.01018(19) -0.39435(10) 0.55219(10) 0.0327(6) Uani 1 1 d . . .
C222 C 0.0742(2) -0.38383(11) 0.53196(11) 0.0371(6) Uani 1 1 d . A .
H222 H 0.1297 -0.3686 0.5546 0.044 Uiso 1 1 calc R . .
C223 C 0.0803(2) -0.39490(11) 0.47930(11) 0.0382(6) Uani 1 1 d . . .
H223 H 0.1387 -0.3866 0.4661 0.046 Uiso 1 1 calc R A .
C224 C 0.0001(2) -0.41814(11) 0.44647(11) 0.0372(6) Uani 1 1 d . A .
C225 C -0.0822(2) -0.43403(12) 0.46718(12) 0.0420(7) Uani 1 1 d . . .
H225 H -0.1347 -0.4532 0.4456 0.050 Uiso 1 1 calc R A .
C226 C -0.0870(2) -0.42164(12) 0.51954(11) 0.0406(6) Uani 1 1 d . A .
H226 H -0.1437 -0.4320 0.5334 0.049 Uiso 1 1 calc R . .
C227 C 0.07085(19) -0.48304(11) 0.81590(11) 0.0352(6) Uani 1 1 d . A .
C228 C 0.1708(2) -0.49673(12) 0.82427(11) 0.0396(6) Uani 1 1 d . . .
H228 H 0.2165 -0.4716 0.8138 0.047 Uiso 1 1 calc R A .
C229 C 0.2045(2) -0.54591(12) 0.84734(13) 0.0442(7) Uani 1 1 d . A .
H229 H 0.2728 -0.5542 0.8527 0.053 Uiso 1 1 calc R . .
C230 C 0.1390(2) -0.58369(12) 0.86302(12) 0.0414(7) Uani 1 1 d . . .
C231 C 0.0393(2) -0.57044(12) 0.85606(12) 0.0438(7) Uani 1 1 d . A .
H231 H -0.0061 -0.5954 0.8670 0.053 Uiso 1 1 calc R . .
C232 C 0.0067(2) -0.52035(11) 0.83293(12) 0.0409(6) Uani 1 1 d . . .
H232 H -0.0613 -0.5114 0.8287 0.049 Uiso 1 1 calc R A .
C233 C -0.19261(19) -0.25876(11) 0.88137(11) 0.0337(6) Uani 1 1 d . . .
C234 C -0.2642(2) -0.29135(13) 0.89761(12) 0.0474(7) Uani 1 1 d . A .
H234 H -0.2903 -0.3216 0.8761 0.057 Uiso 1 1 calc R . .
C235 C -0.2991(2) -0.28131(13) 0.94424(12) 0.0480(8) Uani 1 1 d . . .
H235 H -0.3484 -0.3042 0.9542 0.058 Uiso 1 1 calc R A .
C236 C -0.2614(2) -0.23759(11) 0.97610(11) 0.0380(6) Uani 1 1 d . A .
C237 C -0.1922(2) -0.20346(13) 0.95982(12) 0.0460(7) Uani 1 1 d . . .
H237 H -0.1680 -0.1726 0.9809 0.055 Uiso 1 1 calc R A .
C238 C -0.1581(2) -0.21382(11) 0.91331(11) 0.0399(6) Uani 1 1 d . A .
H238 H -0.1104 -0.1900 0.9029 0.048 Uiso 1 1 calc R . .
C239 C -0.2589(2) -0.16638(11) 0.61759(11) 0.0349(6) Uani 1 1 d . A .
C240 C -0.3380(2) -0.17910(12) 0.57693(12) 0.0417(7) Uani 1 1 d . . .
H240 H -0.3599 -0.2161 0.5722 0.050 Uiso 1 1 calc R A .
C241 C -0.3846(2) -0.13881(13) 0.54360(13) 0.0460(7) Uani 1 1 d . A .
H241 H -0.4376 -0.1483 0.5160 0.055 Uiso 1 1 calc R . .
C242 C -0.3540(2) -0.08428(13) 0.55023(12) 0.0474(7) Uani 1 1 d . . .
C243 C -0.2789(2) -0.07054(13) 0.59141(13) 0.0516(8) Uani 1 1 d . A .
H243 H -0.2596 -0.0332 0.5972 0.062 Uiso 1 1 calc R . .
C244 C -0.2316(2) -0.11168(12) 0.62442(12) 0.0442(7) Uani 1 1 d . . .
H244 H -0.1793 -0.1019 0.6523 0.053 Uiso 1 1 calc R A .
O201 O -0.00745(15) -0.42590(9) 0.39270(8) 0.0469(5) Uani 1 1 d . . .
O202 O 0.17921(15) -0.63223(9) 0.88425(9) 0.0526(6) Uani 1 1 d . A .
O203 O -0.28781(16) -0.22533(9) 1.02371(8) 0.0479(5) Uani 1 1 d . . .
O204 O -0.40333(18) -0.04764(10) 0.51426(10) 0.0650(7) Uani 1 1 d . A .
C1 C 0.0728(2) -0.40777(15) 0.36946(12) 0.0520(8) Uani 1 1 d . A .
H1A H 0.0818 -0.3681 0.3750 0.078 Uiso 1 1 calc R . .
H1B H 0.0592 -0.4156 0.3313 0.078 Uiso 1 1 calc R . .
H1C H 0.1329 -0.4271 0.3860 0.078 Uiso 1 1 calc R . .
C2 C 0.1142(3) -0.67136(14) 0.90164(17) 0.0647(10) Uani 1 1 d . . .
H2A H 0.0824 -0.6547 0.9291 0.097 Uiso 1 1 calc R A .
H2B H 0.1519 -0.7037 0.9163 0.097 Uiso 1 1 calc R . .
H2C H 0.0638 -0.6825 0.8715 0.097 Uiso 1 1 calc R . .
C3 C -0.3633(3) -0.25701(15) 1.03949(14) 0.0567(9) Uani 1 1 d . A .
H3A H -0.4233 -0.2542 1.0125 0.085 Uiso 1 1 calc R . .
H3B H -0.3767 -0.2432 1.0735 0.085 Uiso 1 1 calc R . .
H3C H -0.3425 -0.2955 1.0434 0.085 Uiso 1 1 calc R . .
C4 C -0.3680(3) 0.00775(18) 0.5172(2) 0.0993(17) Uani 1 1 d . . .
H4A H -0.3671 0.0222 0.5530 0.149 Uiso 1 1 calc R A .
H4B H -0.4114 0.0305 0.4914 0.149 Uiso 1 1 calc R . .
H4C H -0.3011 0.0086 0.5093 0.149 Uiso 1 1 calc R . .
N301 N 0.0758(2) -0.26629(14) 0.73370(15) 0.0314(12) Uani 0.75 1 d PDU A 1
C301 C 0.0649(3) -0.21063(15) 0.7539(2) 0.0422(9) Uani 0.75 1 d PD A 1
H30A H 0.0460 -0.2130 0.7893 0.063 Uiso 0.75 1 calc PR A 1
H30B H 0.0114 -0.1913 0.7298 0.063 Uiso 0.75 1 calc PR A 1
C302 C 0.1100(3) -0.26159(16) 0.68257(14) 0.0394(8) Uani 0.75 1 d PD A 1
H30C H 0.0607 -0.2407 0.6573 0.059 Uiso 0.75 1 calc PR A 1
H30D H 0.1151 -0.2988 0.6677 0.059 Uiso 0.75 1 calc PR A 1
C303 C 0.1524(3) -0.29533(16) 0.77085(18) 0.0431(9) Uani 0.75 1 d PD A 1
H30E H 0.1640 -0.3319 0.7561 0.065 Uiso 0.75 1 calc PR A 1
H30F H 0.1294 -0.3011 0.8049 0.065 Uiso 0.75 1 calc PR A 1
C304 C 0.1619(3) -0.17715(14) 0.75810(17) 0.0376(8) Uani 0.75 1 d PD A 1
H30G H 0.1517 -0.1456 0.7333 0.056 Uiso 0.75 1 calc PR A 1
H30H H 0.1817 -0.1627 0.7946 0.056 Uiso 0.75 1 calc PR A 1
C305 C 0.2104(3) -0.23273(15) 0.68815(14) 0.0363(8) Uani 0.75 1 d PD A 1
H30I H 0.2601 -0.2585 0.6787 0.054 Uiso 0.75 1 calc PR A 1
H30J H 0.2055 -0.2008 0.6638 0.054 Uiso 0.75 1 calc PR A 1
C306 C 0.2495(3) -0.26290(14) 0.78111(15) 0.0368(8) Uani 0.75 1 d PD A 1
H30K H 0.2638 -0.2505 0.8185 0.055 Uiso 0.75 1 calc PR A 1
H30L H 0.3043 -0.2868 0.7747 0.055 Uiso 0.75 1 calc PR A 1
N302 N 0.2408(3) -0.21386(17) 0.74458(14) 0.0338(9) Uani 0.75 1 d PD A 1
C307 C 0.3362(3) -0.18319(18) 0.75124(17) 0.0432(10) Uani 0.75 1 d PD A 1
H30M H 0.3301 -0.1526 0.7259 0.065 Uiso 0.75 1 calc PR A 1
H30N H 0.3885 -0.2081 0.7447 0.065 Uiso 0.75 1 calc PR A 1
H30O H 0.3524 -0.1688 0.7875 0.065 Uiso 0.75 1 calc PR A 1
N303 N 0.0645(4) -0.2600(3) 0.7299(3) 0.033(4) Uani 0.25 1 d PDU A 2
C308 C 0.0763(6) -0.2351(5) 0.7828(3) 0.048(3) Uani 0.25 1 d PD A 2
H30P H 0.0785 -0.2644 0.8098 0.072 Uiso 0.25 1 calc PR A 2
H30Q H 0.0188 -0.2113 0.7848 0.072 Uiso 0.25 1 calc PR A 2
C309 C 0.0547(5) -0.2152(4) 0.6904(3) 0.043(3) Uani 0.25 1 d PD A 2
H30R H -0.0081 -0.1956 0.6905 0.064 Uiso 0.25 1 calc PR A 2
H30S H 0.0524 -0.2312 0.6547 0.064 Uiso 0.25 1 calc PR A 2
C310 C 0.1542(6) -0.2910(3) 0.7256(5) 0.056(4) Uani 0.25 1 d PD A 2
H31A H 0.1454 -0.3094 0.6906 0.084 Uiso 0.25 1 calc PR A 2
H31B H 0.1648 -0.3199 0.7533 0.084 Uiso 0.25 1 calc PR A 2
C311 C 0.1721(5) -0.2002(4) 0.7952(3) 0.038(2) Uani 0.25 1 d PD A 2
H31C H 0.1566 -0.1629 0.8070 0.057 Uiso 0.25 1 calc PR A 2
H31D H 0.2193 -0.2176 0.8242 0.057 Uiso 0.25 1 calc PR A 2
C312 C 0.1404(5) -0.1741(3) 0.7020(3) 0.034(2) Uani 0.25 1 d PD A 2
H31E H 0.1696 -0.1686 0.6698 0.052 Uiso 0.25 1 calc PR A 2
H31F H 0.1161 -0.1381 0.7124 0.052 Uiso 0.25 1 calc PR A 2
C313 C 0.2452(5) -0.2536(3) 0.7322(4) 0.042(3) Uani 0.25 1 d PD A 2
H31G H 0.2971 -0.2681 0.7606 0.063 Uiso 0.25 1 calc PR A 2
H31H H 0.2716 -0.2527 0.6987 0.063 Uiso 0.25 1 calc PR A 2
N304 N 0.2166(4) -0.1963(3) 0.7462(3) 0.033(3) Uani 0.25 1 d PD A 2
C314 C 0.3047(5) -0.1595(4) 0.7561(4) 0.054(4) Uani 0.25 1 d PD A 2
H31I H 0.3381 -0.1605 0.7255 0.081 Uiso 0.25 1 calc PR A 2
H31J H 0.3501 -0.1720 0.7878 0.081 Uiso 0.25 1 calc PR A 2
H31K H 0.2837 -0.1218 0.7616 0.081 Uiso 0.25 1 calc PR A 2
Cl1 Cl -0.07781(13) -0.28481(9) 0.40442(7) 0.0982(9) Uani 0.668(3) 1 d PDU B 1
Cl2 Cl -0.16484(17) -0.16656(8) 0.39380(11) 0.1171(10) Uani 0.668(3) 1 d PDU B
1
C401 C -0.1936(2) -0.27265(8) 0.4172(2) 0.0646(18) Uani 0.668(3) 1 d PGDU B 1
C402 C -0.2322(2) -0.21970(8) 0.4129(2) 0.0596(15) Uani 0.668(3) 1 d PGDU B 1
C403 C -0.3260(2) -0.20988(11) 0.4235(2) 0.085(2) Uani 0.668(3) 1 d PGDU B 1
H403 H -0.3524 -0.1737 0.4206 0.102 Uiso 0.668(3) 1 calc PR B 1
C404 C -0.3812(2) -0.25301(13) 0.4385(2) 0.0629(16) Uani 0.668(3) 1 d PGDU B 1
H404 H -0.4453 -0.2463 0.4458 0.075 Uiso 0.668(3) 1 calc PR B 1
C405 C -0.3426(3) -0.30597(12) 0.4428(3) 0.076(2) Uani 0.668(3) 1 d PGDU B 1
H405 H -0.3803 -0.3354 0.4531 0.091 Uiso 0.668(3) 1 calc PR B 1
C406 C -0.2488(3) -0.31579(9) 0.4322(3) 0.083(2) Uani 0.668(3) 1 d PGDU B 1
H406 H -0.2225 -0.3520 0.4351 0.099 Uiso 0.668(3) 1 calc PR B 1
Cl3 Cl -0.0730(4) -0.2216(3) 0.4023(3) 0.210(4) Uani 0.332(3) 1 d PDU B 2
Cl4 Cl -0.2534(5) -0.1450(2) 0.4023(4) 0.232(5) Uani 0.332(3) 1 d PDU B 2
C411 C -0.1817(5) -0.2481(2) 0.4148(5) 0.087(4) Uani 0.332(3) 1 d PGDU B 2
C412 C -0.2601(5) -0.2132(2) 0.4183(6) 0.075(4) Uani 0.332(3) 1 d PGDU B 2
C413 C -0.3465(6) -0.2343(4) 0.4311(7) 0.150(10) Uani 0.332(3) 1 d PGDU B 2
H413 H -0.4000 -0.2105 0.4335 0.180 Uiso 0.332(3) 1 calc PR B 2
C414 C -0.3545(7) -0.2903(4) 0.4404(7) 0.076(4) Uani 0.332(3) 1 d PGDU B 2
H414 H -0.4135 -0.3047 0.4491 0.092 Uiso 0.332(3) 1 calc PR B 2
C415 C -0.2761(7) -0.3252(3) 0.4369(6) 0.092(4) Uani 0.332(3) 1 d PGDU B 2
H415 H -0.2815 -0.3634 0.4433 0.110 Uiso 0.332(3) 1 calc PR B 2
C416 C -0.1897(6) -0.3041(2) 0.4241(5) 0.084(5) Uani 0.332(3) 1 d PGDU B 2
H416 H -0.1361 -0.3279 0.4217 0.101 Uiso 0.332(3) 1 calc PR B 2
C501 C -0.8918(2) -0.09002(17) 0.51164(14) 0.0696(17) Uani 0.75 1 d PGU C 1
H501 H -0.8284 -0.1017 0.5289 0.084 Uiso 0.75 1 calc PR C 1
C502 C -0.9046(3) -0.06867(18) 0.46051(14) 0.0747(15) Uani 0.75 1 d PGU C 1
H502 H -0.8499 -0.0658 0.4428 0.090 Uiso 0.75 1 calc PR C 1
C503 C -0.9973(4) -0.05159(19) 0.43528(11) 0.0847(19) Uani 0.75 1 d PGU C 1
H503 H -1.0061 -0.0370 0.4003 0.102 Uiso 0.75 1 calc PR C 1
C504 C -1.0773(3) -0.05586(18) 0.46118(15) 0.0827(18) Uani 0.75 1 d PGU C 1
H504 H -1.1408 -0.0442 0.4439 0.099 Uiso 0.75 1 calc PR C 1
C505 C -1.0646(2) -0.07721(16) 0.51231(14) 0.0666(15) Uani 0.75 1 d PGU C 1
H505 H -1.1193 -0.0801 0.5300 0.080 Uiso 0.75 1 calc PR C 1
C506 C -0.9718(3) -0.09429(15) 0.53755(11) 0.0549(12) Uani 0.75 1 d PGU C 1
C507 C -0.9578(9) -0.1157(4) 0.5928(4) 0.061(2) Uani 0.75 1 d PU C 1
N501 N -0.9424(3) -0.13031(17) 0.63350(19) 0.0605(10) Uani 0.75 1 d PU C 1
Cl7 Cl -0.9875(6) -0.1162(5) 0.5860(3) 0.101(4) Uani 0.25 1 d PDU D 2
Cl8 Cl -0.8382(4) -0.0836(3) 0.5141(3) 0.115(2) Uani 0.25 1 d PDU D 2
C511 C -1.0289(4) -0.0905(5) 0.5237(3) 0.072(4) Uani 0.25 1 d PGDU D 2
C512 C -0.9619(4) -0.0746(5) 0.4920(3) 0.067(4) Uani 0.25 1 d PGDU D 2
C513 C -0.9951(6) -0.0506(6) 0.4428(3) 0.080(4) Uani 0.25 1 d PGDU D 2
H513 H -0.9493 -0.0398 0.4211 0.095 Uiso 0.25 1 calc PR D 2
C514 C -1.0954(6) -0.0424(6) 0.4252(4) 0.094(6) Uani 0.25 1 d PGDU D 2
H514 H -1.1181 -0.0260 0.3916 0.113 Uiso 0.25 1 calc PR D 2
C515 C -1.1624(5) -0.0583(5) 0.4569(4) 0.089(5) Uani 0.25 1 d PGDU D 2
H515 H -1.2310 -0.0527 0.4450 0.106 Uiso 0.25 1 calc PR D 2
C516 C -1.1292(4) -0.0823(5) 0.5062(4) 0.067(4) Uani 0.25 1 d PGDU D 2
H516 H -1.1750 -0.0931 0.5278 0.080 Uiso 0.25 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C102 C101 C105 101.21(19) . .
C102 C101 C106 118.1(2) . 3_446
C105 C101 C106 117.40(19) . 3_446
C102 C101 C106 115.56(19) . .
C105 C101 C106 115.3(2) . .
C106 C101 C106 90.27(17) 3_446 .
C111 C102 C103 119.4(2) . .
C111 C102 C101 123.1(2) . .
C103 C102 C101 110.1(2) . .
C116 C103 C102 121.0(2) . .
C116 C103 C104 120.3(2) . .
C102 C103 C104 108.1(2) . .
C121 C104 C105 121.1(2) . .
C121 C104 C103 119.7(2) . .
C105 C104 C103 108.5(2) . .
C126 C105 C104 119.8(2) . .
C126 C105 C101 122.9(2) . .
C104 C105 C101 109.9(2) . .
C107 C106 C110 101.19(19) . .
C107 C106 C101 117.7(2) . 3_446
C110 C106 C101 118.2(2) . 3_446
C107 C106 C101 115.7(2) . .
C110 C106 C101 115.3(2) . .
C101 C106 C101 89.73(17) 3_446 .
C130 C107 C108 120.3(2) . .
C130 C107 C106 122.7(2) . .
C108 C107 C106 109.8(2) . .
C149 C108 C107 120.4(2) . .
C149 C108 C109 120.3(2) . .
C107 C108 C109 108.7(2) . .
C153 C109 C110 120.7(2) . .
C153 C109 C108 120.1(2) . .
C110 C109 C108 108.1(2) . .
C112 C110 C109 119.8(2) . .
C112 C110 C106 122.7(2) . .
C109 C110 C106 109.9(2) . .
C102 C111 C115 120.2(2) . .
C102 C111 C112 120.7(2) . .
C115 C111 C112 107.5(2) . .
C110 C112 C113 119.7(2) . .
C110 C112 C111 121.2(2) . .
C113 C112 C111 107.4(2) . .
C154 C113 C114 120.1(2) . .
C154 C113 C112 120.5(2) . .
C114 C113 C112 108.3(2) . .
C158 C114 C115 119.9(2) . .
C158 C114 C113 119.7(2) . .
C115 C114 C113 108.5(2) . .
C117 C115 C114 120.3(2) . .
C117 C115 C111 120.2(2) . .
C114 C115 C111 108.4(2) . .
C103 C116 C117 119.2(2) . .
C103 C116 C120 119.7(2) . .
C117 C116 C120 108.3(2) . .
C115 C117 C116 120.0(2) . .
C115 C117 C118 119.9(2) . .
C116 C117 C118 107.8(2) . .
C159 C118 C119 120.0(2) . .
C159 C118 C117 120.0(2) . .
C119 C118 C117 108.4(2) . .
C138 C119 C118 120.1(2) . .
C138 C119 C120 120.1(2) . .
C118 C119 C120 107.4(2) . .
C122 C120 C119 120.0(2) . .
C122 C120 C116 119.8(2) . .
C119 C120 C116 108.1(2) . .
C104 C121 C125 118.8(2) . .
C104 C121 C122 120.4(2) . .
C125 C121 C122 108.1(2) . .
C120 C122 C123 119.8(2) . .
C120 C122 C121 120.2(2) . .
C123 C122 C121 108.6(2) . .
C139 C123 C122 120.5(2) . .
C139 C123 C124 119.9(3) . .
C122 C123 C124 107.4(2) . .
C143 C124 C123 120.2(2) . .
C143 C124 C125 119.5(3) . .
C123 C124 C125 107.8(2) . .
C127 C125 C121 120.6(2) . .
C127 C125 C124 119.7(3) . .
C121 C125 C124 108.1(2) . .
C105 C126 C127 120.1(2) . .
C105 C126 C130 120.7(2) . .
C127 C126 C130 107.6(2) . .
C125 C127 C128 120.3(2) . .
C125 C127 C126 119.6(2) . .
C128 C127 C126 108.6(2) . .
C144 C128 C127 119.9(3) . .
C144 C128 C129 119.7(3) . .
C127 C128 C129 108.5(2) . .
C148 C129 C128 120.6(3) . .
C148 C129 C130 120.1(2) . .
C128 C129 C130 108.2(2) . .
C107 C130 C129 119.7(2) . .
C107 C130 C126 121.1(2) . .
C129 C130 C126 107.2(2) . .
C136 C131 C132 120.2(3) . .
C136 C131 C135 120.1(2) . .
C132 C131 C135 107.5(2) . .
C141 C132 C131 119.9(3) . .
C141 C132 C133 120.0(3) . .
C131 C132 C133 108.1(2) . .
C146 C133 C134 120.6(3) . .
C146 C133 C132 119.9(3) . .
C134 C133 C132 108.1(2) . .
C151 C134 C133 119.4(3) . .
C151 C134 C135 119.6(3) . .
C133 C134 C135 108.1(3) . .
C156 C135 C134 120.4(3) . .
C156 C135 C131 119.6(2) . .
C134 C135 C131 108.1(2) . .
C131 C136 C140 120.3(2) . .
C131 C136 C137 120.2(2) . .
C140 C136 C137 107.5(2) . .
C160 C137 C138 120.3(2) . .
C160 C137 C136 119.7(2) . .
C138 C137 C136 108.1(2) . .
C119 C138 C137 119.8(2) . .
C119 C138 C139 119.8(2) . .
C137 C138 C139 108.2(2) . .
C123 C139 C140 120.1(3) . .
C123 C139 C138 119.9(2) . .
C140 C139 C138 107.9(2) . .
C142 C140 C139 120.2(2) . .
C142 C140 C136 119.4(2) . .
C139 C140 C136 108.3(2) . .
C132 C141 C142 119.6(3) . .
C132 C141 C145 120.3(3) . .
C142 C141 C145 107.8(3) . .
C140 C142 C141 120.7(2) . .
C140 C142 C143 119.8(3) . .
C141 C142 C143 107.4(2) . .
C124 C143 C144 121.3(3) . .
C124 C143 C142 119.8(3) . .
C144 C143 C142 108.4(3) . .
C128 C144 C143 119.3(3) . .
C128 C144 C145 120.1(3) . .
C143 C144 C145 108.2(2) . .
C147 C145 C144 120.0(3) . .
C147 C145 C141 119.6(3) . .
C144 C145 C141 108.2(3) . .
C133 C146 C147 119.9(3) . .
C133 C146 C150 119.5(3) . .
C147 C146 C150 108.3(2) . .
C145 C147 C146 120.4(3) . .
C145 C147 C148 120.0(3) . .
C146 C147 C148 107.7(3) . .
C129 C148 C149 119.9(2) . .
C129 C148 C147 119.6(3) . .
C149 C148 C147 108.1(2) . .
C108 C149 C148 119.5(2) . .
C108 C149 C150 119.1(3) . .
C148 C149 C150 108.6(2) . .
C152 C150 C146 120.4(3) . .
C152 C150 C149 120.6(3) . .
C146 C150 C149 107.3(3) . .
C134 C151 C155 119.8(3) . .
C134 C151 C152 119.8(3) . .
C155 C151 C152 107.9(2) . .
C150 C152 C151 120.2(3) . .
C150 C152 C153 120.2(3) . .
C151 C152 C153 108.0(3) . .
C109 C153 C154 119.4(2) . .
C109 C153 C152 119.7(3) . .
C154 C153 C152 108.1(2) . .
C113 C154 C153 119.7(2) . .
C113 C154 C155 120.1(2) . .
C153 C154 C155 108.0(2) . .
C157 C155 C151 120.6(3) . .
C157 C155 C154 119.5(3) . .
C151 C155 C154 108.1(2) . .
C135 C156 C160 119.9(2) . .
C135 C156 C157 119.5(3) . .
C160 C156 C157 108.0(2) . .
C155 C157 C158 120.2(2) . .
C155 C157 C156 120.0(3) . .
C158 C157 C156 108.1(2) . .
C114 C158 C157 120.3(3) . .
C114 C158 C159 119.5(2) . .
C157 C158 C159 108.3(2) . .
C118 C159 C158 120.3(2) . .
C118 C159 C160 120.3(2) . .
C158 C159 C160 107.8(2) . .
C137 C160 C156 120.5(2) . .
C137 C160 C159 119.6(2) . .
C156 C160 C159 107.8(2) . .
N204 Co1 N202 174.74(9) . .
N204 Co1 N201 90.47(9) . .
N202 Co1 N201 89.07(9) . .
N204 Co1 N203 89.29(9) . .
N202 Co1 N203 90.76(8) . .
N201 Co1 N203 175.58(8) . .
N204 Co1 N303 87.56(18) . .
N202 Co1 N303 97.70(18) . .
N201 Co1 N303 95.09(19) . .
N203 Co1 N303 89.30(19) . .
N204 Co1 N301 90.93(11) . .
N202 Co1 N301 94.31(11) . .
N201 Co1 N301 90.81(11) . .
N203 Co1 N301 93.60(11) . .
N303 Co1 N301 5.4(2) . .
C204 N201 C201 105.1(2) . .
C204 N201 Co1 127.73(17) . .
C201 N201 Co1 126.51(17) . .
C206 N202 C209 105.0(2) . .
C206 N202 Co1 128.23(17) . .
C209 N202 Co1 126.69(17) . .
C211 N203 C214 105.3(2) . .
C211 N203 Co1 126.32(17) . .
C214 N203 Co1 127.63(16) . .
C219 N204 C216 104.6(2) . .
C219 N204 Co1 127.06(17) . .
C216 N204 Co1 128.16(17) . .
N201 C201 C220 126.3(2) . .
N201 C201 C202 110.8(2) . .
C220 C201 C202 122.9(2) . .
C203 C202 C201 106.7(2) . .
C202 C203 C204 107.5(2) . .
N201 C204 C205 126.3(2) . .
N201 C204 C203 109.8(2) . .
C205 C204 C203 123.8(2) . .
C204 C205 C206 122.5(2) . .
C204 C205 C227 117.9(2) . .
C206 C205 C227 119.3(2) . .
N202 C206 C205 125.9(2) . .
N202 C206 C207 110.6(2) . .
C205 C206 C207 123.4(2) . .
C208 C207 C206 106.5(2) . .
C207 C208 C209 107.6(2) . .
N202 C209 C210 126.1(2) . .
N202 C209 C208 110.2(2) . .
C210 C209 C208 123.6(2) . .
C211 C210 C209 123.7(2) . .
C211 C210 C233 119.4(2) . .
C209 C210 C233 116.6(2) . .
N203 C211 C210 126.1(2) . .
N203 C211 C212 110.2(2) . .
C210 C211 C212 123.7(2) . .
C213 C212 C211 107.3(2) . .
C212 C213 C214 107.0(2) . .
N203 C214 C215 125.8(2) . .
N203 C214 C213 110.3(2) . .
C215 C214 C213 123.8(2) . .
C216 C215 C214 122.6(2) . .
C216 C215 C239 117.3(2) . .
C214 C215 C239 120.0(2) . .
N204 C216 C215 125.9(2) . .
N204 C216 C217 110.5(2) . .
C215 C216 C217 123.6(3) . .
C218 C217 C216 107.1(2) . .
C217 C218 C219 106.9(2) . .
N204 C219 C220 125.9(2) . .
N204 C219 C218 110.8(2) . .
C220 C219 C218 123.3(2) . .
C201 C220 C219 123.2(2) . .
C201 C220 C221 120.8(2) . .
C219 C220 C221 115.9(2) . .
C222 C221 C226 117.7(2) . .
C222 C221 C220 121.4(2) . .
C226 C221 C220 120.5(2) . .
C221 C222 C223 122.0(3) . .
C224 C223 C222 119.1(3) . .
O201 C224 C223 124.9(2) . .
O201 C224 C225 115.0(2) . .
C223 C224 C225 120.0(3) . .
C226 C225 C224 119.4(3) . .
C225 C226 C221 121.3(3) . .
C232 C227 C228 117.5(2) . .
C232 C227 C205 120.5(2) . .
C228 C227 C205 122.0(2) . .
C229 C228 C227 121.3(3) . .
C228 C229 C230 120.6(3) . .
O202 C230 C231 124.6(3) . .
O202 C230 C229 116.3(2) . .
C231 C230 C229 119.1(3) . .
C232 C231 C230 119.5(3) . .
C227 C232 C231 121.9(3) . .
C234 C233 C238 117.2(2) . .
C234 C233 C210 120.2(2) . .
C238 C233 C210 122.6(2) . .
C235 C234 C233 122.2(3) . .
C236 C235 C234 119.4(3) . .
O203 C236 C235 124.2(3) . .
O203 C236 C237 116.5(3) . .
C235 C236 C237 119.3(2) . .
C238 C237 C236 120.7(3) . .
C237 C238 C233 121.0(3) . .
C244 C239 C240 117.6(3) . .
C244 C239 C215 121.6(3) . .
C240 C239 C215 120.7(2) . .
C241 C240 C239 121.1(3) . .
C240 C241 C242 120.2(3) . .
O204 C242 C243 124.7(3) . .
O204 C242 C241 115.7(3) . .
C243 C242 C241 119.5(3) . .
C242 C243 C244 119.7(3) . .
C239 C244 C243 121.7(3) . .
C224 O201 C1 116.9(2) . .
C230 O202 C2 117.6(2) . .
C236 O203 C3 117.7(2) . .
C242 O204 C4 116.9(3) . .
C301 N301 C303 108.9(3) . .
C301 N301 C302 108.1(3) . .
C303 N301 C302 107.8(3) . .
C301 N301 Co1 112.8(2) . .
C303 N301 Co1 110.4(2) . .
C302 N301 Co1 108.7(2) . .
N301 C301 C304 111.5(3) . .
N301 C302 C305 112.3(3) . .
N301 C303 C306 111.6(3) . .
N302 C304 C301 109.0(3) . .
N302 C305 C302 108.7(3) . .
N302 C306 C303 109.3(3) . .
C307 N302 C304 109.8(3) . .
C307 N302 C305 110.5(3) . .
C304 N302 C305 108.4(3) . .
C307 N302 C306 110.7(3) . .
C304 N302 C306 107.9(3) . .
C305 N302 C306 109.4(3) . .
C308 N303 C310 109.0(4) . .
C308 N303 C309 108.0(4) . .
C310 N303 C309 107.7(4) . .
C308 N303 Co1 107.1(4) . .
C310 N303 Co1 111.7(4) . .
C309 N303 Co1 113.2(4) . .
N303 C308 C311 111.4(3) . .
N303 C309 C312 112.1(3) . .
N303 C310 C313 111.7(3) . .
N304 C311 C308 108.9(3) . .
N304 C312 C309 108.7(3) . .
N304 C313 C310 109.3(3) . .
C314 N304 C311 109.8(4) . .
C314 N304 C312 110.5(3) . .
C311 N304 C312 108.5(4) . .
C314 N304 C313 110.8(4) . .
C311 N304 C313 107.9(3) . .
C312 N304 C313 109.3(4) . .
C402 C401 C406 120.0 . .
C402 C401 Cl1 120.1 . .
C406 C401 Cl1 119.9 . .
C403 C402 C401 120.0 . .
C403 C402 Cl2 119.9 . .
C401 C402 Cl2 120.1 . .
C404 C403 C402 120.0 . .
C403 C404 C405 120.0 . .
C404 C405 C406 120.0 . .
C405 C406 C401 120.0 . .
C412 C411 C416 120.0 . .
C412 C411 Cl3 120.0 . .
C416 C411 Cl3 119.9 . .
C411 C412 C413 120.0 . .
C411 C412 Cl4 119.96(5) . .
C413 C412 Cl4 119.88(5) . .
C412 C413 C414 120.0 . .
C415 C414 C413 120.0 . .
C416 C415 C414 120.0 . .
C415 C416 C411 120.0 . .
C502 C501 C506 120.0 . .
C503 C502 C501 120.0 . .
C504 C503 C502 120.0 . .
C503 C504 C505 120.0 . .
C506 C505 C504 120.0 . .
C505 C506 C501 120.0 . .
C505 C506 C507 119.9(5) . .
C501 C506 C507 120.1(5) . .
N501 C507 C506 176.1(11) . .
C512 C511 C516 120.0 . .
C512 C511 Cl7 119.95(5) . .
C516 C511 Cl7 119.9 . .
C511 C512 C513 120.0 . .
C511 C512 Cl8 120.0 . .
C513 C512 Cl8 120.0 . .
C514 C513 C512 120.0 . .
C513 C514 C515 120.0 . .
C516 C515 C514 120.0 . .
C515 C516 C511 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C101 C102 1.513(3) .
C101 C105 1.517(3) .
C101 C106 1.580(3) 3_446
C101 C106 1.588(3) .
C102 C111 1.377(3) .
C102 C103 1.432(4) .
C103 C116 1.408(4) .
C103 C104 1.443(4) .
C104 C121 1.399(4) .
C104 C105 1.430(4) .
C105 C126 1.383(4) .
C106 C107 1.516(3) .
C106 C110 1.519(3) .
C106 C101 1.580(3) 3_446
C107 C130 1.377(4) .
C107 C108 1.431(4) .
C108 C149 1.409(4) .
C108 C109 1.440(4) .
C109 C153 1.407(4) .
C109 C110 1.436(4) .
C110 C112 1.378(4) .
C111 C115 1.450(4) .
C111 C112 1.474(3) .
C112 C113 1.454(3) .
C113 C154 1.392(4) .
C113 C114 1.444(4) .
C114 C158 1.409(4) .
C114 C115 1.443(4) .
C115 C117 1.388(4) .
C116 C117 1.429(4) .
C116 C120 1.453(4) .
C117 C118 1.459(4) .
C118 C159 1.386(4) .
C118 C119 1.442(4) .
C119 C138 1.399(4) .
C119 C120 1.449(4) .
C120 C122 1.394(4) .
C121 C125 1.435(4) .
C121 C122 1.447(4) .
C122 C123 1.445(4) .
C123 C139 1.390(4) .
C123 C124 1.453(4) .
C124 C143 1.386(4) .
C124 C125 1.457(4) .
C125 C127 1.396(4) .
C126 C127 1.447(4) .
C126 C130 1.475(4) .
C127 C128 1.444(4) .
C128 C144 1.410(4) .
C128 C129 1.444(4) .
C129 C148 1.391(4) .
C129 C130 1.460(4) .
C131 C136 1.389(4) .
C131 C132 1.448(4) .
C131 C135 1.453(4) .
C132 C141 1.400(4) .
C132 C133 1.449(4) .
C133 C146 1.406(4) .
C133 C134 1.439(4) .
C134 C151 1.418(4) .
C134 C135 1.446(4) .
C135 C156 1.402(4) .
C136 C140 1.452(4) .
C136 C137 1.452(4) .
C137 C160 1.391(4) .
C137 C138 1.444(4) .
C138 C139 1.448(4) .
C139 C140 1.444(4) .
C140 C142 1.393(4) .
C141 C142 1.448(4) .
C141 C145 1.455(4) .
C142 C143 1.458(4) .
C143 C144 1.437(4) .
C144 C145 1.439(4) .
C145 C147 1.398(4) .
C146 C147 1.449(4) .
C146 C150 1.453(4) .
C147 C148 1.460(4) .
C148 C149 1.434(4) .
C149 C150 1.461(4) .
C150 C152 1.382(4) .
C151 C155 1.435(4) .
C151 C152 1.453(4) .
C152 C153 1.454(4) .
C153 C154 1.433(4) .
C154 C155 1.463(4) .
C155 C157 1.398(4) .
C156 C160 1.443(4) .
C156 C157 1.455(4) .
C157 C158 1.435(4) .
C158 C159 1.450(4) .
C159 C160 1.455(4) .
Co1 N204 1.977(2) .
Co1 N202 1.989(2) .
Co1 N201 2.000(2) .
Co1 N203 2.006(2) .
Co1 N303 2.345(5) .
Co1 N301 2.385(3) .
N201 C204 1.377(3) .
N201 C201 1.378(3) .
N202 C206 1.379(3) .
N202 C209 1.383(3) .
N203 C211 1.378(3) .
N203 C214 1.379(3) .
N204 C219 1.381(3) .
N204 C216 1.382(3) .
C201 C220 1.384(4) .
C201 C202 1.439(4) .
C202 C203 1.337(4) .
C203 C204 1.448(4) .
C204 C205 1.390(4) .
C205 C206 1.395(4) .
C205 C227 1.496(4) .
C206 C207 1.441(4) .
C207 C208 1.349(4) .
C208 C209 1.431(4) .
C209 C210 1.395(4) .
C210 C211 1.392(4) .
C210 C233 1.487(3) .
C211 C212 1.435(4) .
C212 C213 1.347(4) .
C213 C214 1.436(3) .
C214 C215 1.396(4) .
C215 C216 1.396(4) .
C215 C239 1.491(4) .
C216 C217 1.437(4) .
C217 C218 1.345(4) .
C218 C219 1.435(4) .
C219 C220 1.397(4) .
C220 C221 1.497(4) .
C221 C222 1.380(4) .
C221 C226 1.394(4) .
C222 C223 1.392(4) .
C223 C224 1.384(4) .
C224 O201 1.375(3) .
C224 C225 1.392(4) .
C225 C226 1.387(4) .
C227 C232 1.391(4) .
C227 C228 1.398(4) .
C228 C229 1.377(4) .
C229 C230 1.396(4) .
C230 O202 1.374(3) .
C230 C231 1.393(4) .
C231 C232 1.393(4) .
C233 C234 1.387(4) .
C233 C238 1.396(4) .
C234 C235 1.387(4) .
C235 C236 1.383(4) .
C236 O203 1.366(3) .
C236 C237 1.384(4) .
C237 C238 1.380(4) .
C239 C244 1.385(4) .
C239 C240 1.401(4) .
C240 C241 1.380(4) .
C241 C242 1.392(4) .
C242 O204 1.371(4) .
C242 C243 1.380(4) .
C243 C244 1.394(4) .
O201 C1 1.419(4) .
O202 C2 1.432(4) .
O203 C3 1.412(4) .
O204 C4 1.430(5) .
N301 C301 1.466(4) .
N301 C303 1.470(5) .
N301 C302 1.473(5) .
C301 C304 1.554(5) .
C302 C305 1.536(5) .
C303 C306 1.535(5) .
C304 N302 1.496(5) .
C305 N302 1.502(5) .
C306 N302 1.507(5) .
N302 C307 1.495(4) .
N303 C308 1.466(5) .
N303 C310 1.469(5) .
N303 C309 1.474(5) .
C308 C311 1.554(5) .
C309 C312 1.537(5) .
C310 C313 1.535(5) .
C311 N304 1.496(5) .
C312 N304 1.502(5) .
C313 N304 1.507(5) .
N304 C314 1.495(4) .
Cl1 C401 1.714(2) .
Cl2 C402 1.713(2) .
C401 C402 1.3900 .
C401 C406 1.3900 .
C402 C403 1.3900 .
C403 C404 1.3900 .
C404 C405 1.3900 .
C405 C406 1.3900 .
Cl3 C411 1.714(2) .
Cl4 C412 1.714(2) .
C411 C412 1.3900 .
C411 C416 1.3900 .
C412 C413 1.3900 .
C413 C414 1.3900 .
C414 C415 1.3900 .
C415 C416 1.3900 .
C501 C502 1.3900 .
C501 C506 1.3900 .
C502 C503 1.3900 .
C503 C504 1.3900 .
C504 C505 1.3900 .
C505 C506 1.3900 .
C506 C507 1.487(10) .
C507 N501 1.086(10) .
Cl7 C511 1.714(2) .
Cl8 C512 1.713(2) .
C511 C512 1.3900 .
C511 C516 1.3900 .
C512 C513 1.3900 .
C513 C514 1.3900 .
C514 C515 1.3900 .
C515 C516 1.3900 .
