#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:51:51 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178920 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/49/4114922.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_4114922
loop_
_publ_author_name
'Dmitry V. Konarev'
'Salavat S. Khasanov'
'Akihiro Otsuka'
'Yukihiro Yoshida'
'Gunzi Saito'
_publ_section_title
;
 Synthesis and Crystal Structure of Ionic Multicomponent Complex:
 {[CrI(PhH)2].+}2[CoIITPP(C60(CN)2)]-[C60(CN)2].-.3(o-C6H4Cl2) Containing
 C60(CN)2.- Radical Anion and σ-Bonded Diamagnetic CoIITPP(C60(CN)2)-
 Anion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7648
_journal_page_last               7649
_journal_paper_doi               10.1021/ja0203667
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety
'(C62 N2 1-)4, (C12 H12 Cr1 1+)4, 2(C44 H28 N4 Co1), 6(C6 H4 Cl2)'
_chemical_formula_sum            'C420 H128 Cl12 Co2 Cr4 N16'
_chemical_formula_weight         6148.64
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.300(10)
_cell_angle_beta                 100.890(10)
_cell_angle_gamma                103.460(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9670(10)
_cell_length_b                   15.9280(10)
_cell_length_c                   30.3320(10)
_cell_measurement_temperature    120(2)
_cell_volume                     6419.3(8)
_computing_cell_refinement       MAC-DENZO
_computing_data_collection       MAC-DENZO
_computing_data_reduction        MAC-DENZO
_computing_molecular_graphics    ORTEP-3
_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 0.774
_diffrn_measured_fraction_theta_max 0.774
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            37757
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
   no absorbtion correction was applied, for
   the long axis of the sample was approximately
   perpendicular to X-ray beam, so T_min to
   T_max ratio was about 0.95
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3114
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2383
_refine_ls_number_reflns         22474
_refine_ls_number_restraints     818
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1035P)²+8.9887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                17869
_reflns_number_total             22474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0203667.cif
_cod_data_source_block           s18b
_cod_original_cell_volume        6419.3(6)
_cod_database_code               4114922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N11 N 0.9903(2) 0.5173(2) 0.13909(10) 0.0374(7) Uani 1 1 d . . .
N12 N 0.7289(2) 0.4400(3) 0.12715(11) 0.0454(8) Uani 1 1 d . . .
C11N C 0.9646(3) 0.4936(2) 0.17154(11) 0.0325(7) Uani 1 1 d . . .
C12N C 0.7680(3) 0.4376(2) 0.16369(11) 0.0324(7) Uani 1 1 d . . .
C101 C 0.9400(2) 0.4663(2) 0.21466(11) 0.0307(7) Uani 1 1 d . . .
C102 C 0.8203(2) 0.4332(2) 0.21054(10) 0.0274(6) Uani 1 1 d . . .
C103 C 0.9916(3) 0.5418(3) 0.25114(12) 0.0347(7) Uani 1 1 d . . .
C104 C 0.9990(2) 0.3977(2) 0.23078(10) 0.0297(7) Uani 1 1 d . . .
C105 C 0.7771(2) 0.4838(2) 0.24338(11) 0.0313(7) Uani 1 1 d . . .
C106 C 0.7845(2) 0.3397(2) 0.22398(10) 0.0280(7) Uani 1 1 d . . .
C107 C 1.0858(3) 0.5272(3) 0.27404(12) 0.0361(8) Uani 1 1 d . . .
C108 C 0.9412(3) 0.5887(3) 0.27226(12) 0.0367(8) Uani 1 1 d . . .
C109 C 1.0902(2) 0.4396(3) 0.26169(11) 0.0329(7) Uani 1 1 d . . .
C110 C 0.9535(2) 0.3118(2) 0.23388(10) 0.0279(7) Uani 1 1 d . . .
C111 C 0.7030(2) 0.4238(2) 0.26089(11) 0.0299(7) Uani 1 1 d . . .
C112 C 0.8303(3) 0.5595(3) 0.26865(12) 0.0361(8) Uani 1 1 d . . .
C113 C 0.7072(2) 0.3364(2) 0.24860(10) 0.0265(6) Uani 1 1 d . . .
C114 C 0.8442(2) 0.2812(2) 0.22927(10) 0.0271(7) Uani 1 1 d . . .
C115 C 1.1296(3) 0.5663(3) 0.31768(13) 0.0400(9) Uani 1 1 d . . .
C116 C 0.9841(3) 0.6277(3) 0.31817(13) 0.0413(9) Uani 1 1 d . . .
C117 C 0.8087(3) 0.5800(3) 0.31207(13) 0.0404(9) Uani 1 1 d . . .
C118 C 0.6782(2) 0.4442(3) 0.30229(12) 0.0342(8) Uani 1 1 d . . .
C119 C 0.6800(2) 0.2684(2) 0.27658(10) 0.0257(6) Uani 1 1 d . . .
C120 C 0.8278(2) 0.2168(2) 0.26121(10) 0.0272(6) Uani 1 1 d . . .
C121 C 1.0011(3) 0.2636(2) 0.26721(10) 0.0300(7) Uani 1 1 d . . .
C122 C 1.1386(2) 0.3936(3) 0.29307(11) 0.0346(8) Uani 1 1 d . . .
C123 C 1.0774(3) 0.6167(3) 0.33998(13) 0.0441(9) Uani 1 1 d . . .
C124 C 0.9036(3) 0.6229(3) 0.34235(14) 0.0441(9) Uani 1 1 d . . .
C125 C 0.7349(3) 0.5242(3) 0.32841(12) 0.0373(8) Uani 1 1 d . . .
C126 C 0.6615(2) 0.3779(3) 0.33344(11) 0.0329(8) Uani 1 1 d . . .
C127 C 0.6667(2) 0.2949(2) 0.32170(10) 0.0294(7) Uani 1 1 d . . .
C128 C 0.7503(2) 0.2119(2) 0.28455(10) 0.0283(7) Uani 1 1 d . . .
C129 C 0.9238(3) 0.2049(2) 0.28393(11) 0.0320(7) Uani 1 1 d . . .
C130 C 1.0933(2) 0.3045(3) 0.29592(11) 0.0340(8) Uani 1 1 d . . .
C131 C 1.1820(2) 0.4332(3) 0.33891(12) 0.0399(9) Uani 1 1 d . . .
C132 C 1.1784(3) 0.5173(3) 0.35090(12) 0.0404(9) Uani 1 1 d . . .
C133 C 1.0926(3) 0.6003(3) 0.38735(13) 0.0453(10) Uani 1 1 d . . .
C134 C 0.9187(3) 0.6081(3) 0.38848(14) 0.0464(10) Uani 1 1 d . . .
C135 C 0.7502(3) 0.5067(3) 0.37571(12) 0.0394(9) Uani 1 1 d . . .
C136 C 0.7054(3) 0.4169(3) 0.37893(11) 0.0371(8) Uani 1 1 d . . .
C137 C 0.7154(2) 0.2471(3) 0.35474(11) 0.0328(7) Uani 1 1 d . . .
C138 C 0.7668(2) 0.1950(2) 0.33172(10) 0.0287(7) Uani 1 1 d . . .
C139 C 0.9395(3) 0.1870(2) 0.32925(11) 0.0331(7) Uani 1 1 d . . .
C140 C 1.1083(3) 0.2863(3) 0.34353(12) 0.0379(9) Uani 1 1 d . . .
C141 C 1.1643(3) 0.3675(3) 0.36975(11) 0.0399(9) Uani 1 1 d . . .
C142 C 1.1556(3) 0.5393(3) 0.39379(12) 0.0443(10) Uani 1 1 d . . .
C143 C 1.0159(3) 0.5956(3) 0.41047(13) 0.0456(10) Uani 1 1 d . . .
C144 C 0.8424(3) 0.5489(3) 0.40471(13) 0.0440(9) Uani 1 1 d . . .
C145 C 0.7515(3) 0.3704(3) 0.41103(11) 0.0382(9) Uani 1 1 d . . .
C146 C 0.7564(3) 0.2833(3) 0.39871(11) 0.0368(8) Uani 1 1 d . . .
C147 C 0.8600(3) 0.1821(3) 0.35354(11) 0.0332(7) Uani 1 1 d . . .
C148 C 1.0341(3) 0.2302(3) 0.35943(11) 0.0353(8) Uani 1 1 d . . .
C149 C 1.1423(3) 0.3881(3) 0.41143(12) 0.0417(9) Uani 1 1 d . . .
C150 C 1.1380(3) 0.4752(3) 0.42383(12) 0.0434(10) Uani 1 1 d . . .
C151 C 1.0575(3) 0.4708(3) 0.44827(11) 0.0461(10) Uani 1 1 d . . .
C152 C 0.9977(3) 0.5293(3) 0.44202(12) 0.0464(10) Uani 1 1 d . . .
C153 C 0.8897(3) 0.5002(3) 0.43827(12) 0.0447(10) Uani 1 1 d . . .
C154 C 0.8459(3) 0.4132(3) 0.44116(11) 0.0402(9) Uani 1 1 d . . .
C155 C 0.8536(3) 0.2711(3) 0.42108(11) 0.0372(8) Uani 1 1 d . . .
C156 C 0.9036(3) 0.2220(3) 0.39941(11) 0.0369(8) Uani 1 1 d . . .
C157 C 1.0122(3) 0.2514(3) 0.40265(11) 0.0395(9) Uani 1 1 d . . .
C158 C 1.0646(3) 0.3287(3) 0.42831(11) 0.0429(10) Uani 1 1 d . . .
C159 C 0.9085(3) 0.3521(3) 0.44726(11) 0.0410(9) Uani 1 1 d . . .
C160 C 1.0126(3) 0.3802(3) 0.45112(11) 0.0427(10) Uani 1 1 d . . .
N21 N 0.2254(3) 0.3035(3) 0.07003(13) 0.0554(10) Uani 1 1 d . . .
N22 N 0.0040(3) 0.3065(3) 0.11126(15) 0.0612(11) Uani 1 1 d . . .
C21N C 0.1960(3) 0.2428(3) 0.08699(13) 0.0421(9) Uani 1 1 d . . .
C22N C 0.0315(3) 0.2445(3) 0.11820(14) 0.0448(9) Uani 1 1 d . . .
C201 C 0.1612(3) 0.1614(3) 0.10836(12) 0.0372(8) Uani 1 1 d . . .
C202 C 0.0617(3) 0.1618(3) 0.12746(12) 0.0375(8) Uani 1 1 d . . .
C203 C 0.2510(3) 0.1504(2) 0.14432(12) 0.0326(7) Uani 1 1 d . . .
C204 C 0.1495(3) 0.0831(3) 0.07403(11) 0.0353(8) Uani 1 1 d . . .
C205 C 0.0717(3) 0.1516(2) 0.17851(12) 0.0337(7) Uani 1 1 d . . .
C206 C -0.0293(3) 0.0853(3) 0.10780(12) 0.0344(8) Uani 1 1 d . . .
C207 C 0.3007(3) 0.0925(3) 0.12487(12) 0.0344(7) Uani 1 1 d . . .
C208 C 0.2524(3) 0.1549(2) 0.18940(11) 0.0325(7) Uani 1 1 d . . .
C209 C 0.2397(3) 0.0530(3) 0.08243(12) 0.0346(8) Uani 1 1 d . . .
C210 C 0.0594(3) 0.0287(3) 0.05493(11) 0.0361(8) Uani 1 1 d . . .
C211 C -0.0199(3) 0.0957(3) 0.18583(13) 0.0365(8) Uani 1 1 d . . .
C212 C 0.1614(3) 0.1563(2) 0.20718(11) 0.0350(8) Uani 1 1 d . . .
C213 C -0.0812(3) 0.0552(3) 0.14321(13) 0.0374(8) Uani 1 1 d . . .
C214 C -0.0326(3) 0.0297(3) 0.07187(12) 0.0404(9) Uani 1 1 d . . .
C215 C 0.3560(2) 0.0456(3) 0.15267(12) 0.0334(7) Uani 1 1 d . . .
C216 C 0.3082(3) 0.1049(3) 0.21870(11) 0.0351(8) Uani 1 1 d . . .
C217 C 0.1646(3) 0.1078(3) 0.24626(11) 0.0376(8) Uani 1 1 d . . .
C218 C -0.0191(3) 0.0485(3) 0.22421(13) 0.0381(8) Uani 1 1 d . . .
C219 C -0.1391(3) -0.0303(3) 0.13968(14) 0.0407(9) Uani 1 1 d . . .
C220 C -0.0916(3) -0.0595(3) 0.06845(12) 0.0398(9) Uani 1 1 d . . .
C221 C 0.0541(3) -0.0612(3) 0.04099(11) 0.0380(8) Uani 1 1 d . . .
C222 C 0.2361(3) -0.0323(3) 0.06849(11) 0.0357(8) Uani 1 1 d . . .
C223 C 0.3610(2) 0.0528(3) 0.20047(12) 0.0351(8) Uani 1 1 d . . .
C224 C 0.2561(3) 0.0772(3) 0.25330(11) 0.0356(8) Uani 1 1 d . . .
C225 C 0.0755(3) 0.0558(3) 0.25456(11) 0.0369(8) Uani 1 1 d . . .
C226 C -0.0778(3) -0.0395(3) 0.22071(13) 0.0403(9) Uani 1 1 d . . .
C227 C -0.1368(3) -0.0788(3) 0.17916(14) 0.0409(9) Uani 1 1 d . . .
C228 C -0.1444(2) -0.0883(3) 0.10164(13) 0.0384(9) Uani 1 1 d . . .
C229 C -0.0382(3) -0.1154(3) 0.04904(12) 0.0408(9) Uani 1 1 d . . .
C230 C 0.1416(3) -0.0907(3) 0.04770(11) 0.0385(9) Uani 1 1 d . . .
C231 C 0.2935(3) -0.0822(3) 0.09739(12) 0.0339(8) Uani 1 1 d . . .
C232 C 0.3532(2) -0.0428(3) 0.13900(12) 0.0331(7) Uani 1 1 d . . .
C233 C 0.3601(2) -0.0317(3) 0.21630(12) 0.0346(8) Uani 1 1 d . . .
C234 C 0.2549(3) -0.0046(3) 0.26925(11) 0.0370(8) Uani 1 1 d . . .
C235 C 0.0748(3) -0.0295(3) 0.27082(11) 0.0404(9) Uani 1 1 d . . .
C236 C -0.0209(3) -0.0888(3) 0.24978(12) 0.0406(9) Uani 1 1 d . . .
C237 C -0.1415(3) -0.1681(3) 0.16540(14) 0.0417(9) Uani 1 1 d . . .
C238 C -0.1454(3) -0.1738(3) 0.11685(14) 0.0432(9) Uani 1 1 d . . .
C239 C -0.0408(3) -0.1975(3) 0.06357(12) 0.0411(9) Uani 1 1 d . . .
C240 C 0.1401(3) -0.1763(3) 0.06324(11) 0.0370(8) Uani 1 1 d . . .
C241 C 0.2350(3) -0.1704(3) 0.09400(12) 0.0350(8) Uani 1 1 d . . .
C242 C 0.3559(2) -0.0913(3) 0.17836(12) 0.0348(8) Uani 1 1 d . . .
C243 C 0.3075(3) -0.0612(3) 0.24995(11) 0.0351(8) Uani 1 1 d . . .
C244 C 0.1629(3) -0.0587(3) 0.27747(11) 0.0404(9) Uani 1 1 d . . .
C245 C -0.0250(3) -0.1752(3) 0.23597(14) 0.0422(9) Uani 1 1 d . . .
C246 C -0.0868(3) -0.2149(3) 0.19357(14) 0.0413(9) Uani 1 1 d . . .
C247 C -0.0940(3) -0.2269(3) 0.09819(14) 0.0429(9) Uani 1 1 d . . .
C248 C 0.0506(3) -0.2285(3) 0.07116(12) 0.0415(9) Uani 1 1 d . . .
C249 C 0.2369(3) -0.2175(3) 0.13219(12) 0.0347(8) Uani 1 1 d . . .
C250 C 0.2981(3) -0.1775(3) 0.17523(13) 0.0347(8) Uani 1 1 d . . .
C251 C 0.2439(3) -0.2060(2) 0.20983(12) 0.0347(8) Uani 1 1 d . . .
C252 C 0.2491(3) -0.1485(3) 0.24681(11) 0.0358(8) Uani 1 1 d . . .
C253 C 0.1586(3) -0.1486(3) 0.26376(11) 0.0384(8) Uani 1 1 d . . .
C254 C 0.0670(3) -0.2051(3) 0.24335(12) 0.0393(8) Uani 1 1 d . . .
C255 C -0.0335(3) -0.2710(3) 0.17347(14) 0.0400(8) Uani 1 1 d . . .
C256 C -0.0376(3) -0.2766(3) 0.12772(13) 0.0381(8) Uani 1 1 d . . .
C257 C 0.0528(3) -0.2765(2) 0.10998(12) 0.0367(8) Uani 1 1 d . . .
C258 C 0.1441(3) -0.2709(2) 0.14024(12) 0.0360(8) Uani 1 1 d . . .
C259 C 0.0619(3) -0.2641(3) 0.20470(13) 0.0394(8) Uani 1 1 d . . .
C260 C 0.1474(3) -0.2650(2) 0.18858(12) 0.0355(8) Uani 1 1 d . . .
Co Co 0.52413(3) 0.18514(3) 0.243986(12) 0.02134(9) Uani 1 1 d . A .
N1 N 0.45251(18) 0.25847(17) 0.27266(8) 0.0215(5) Uani 1 1 d . A .
N2 N 0.50872(18) 0.24943(18) 0.18903(8) 0.0224(5) Uani 1 1 d . A .
N3 N 0.58809(18) 0.10834(18) 0.21364(8) 0.0223(5) Uani 1 1 d . A .
N4 N 0.52444(19) 0.11241(18) 0.29542(8) 0.0244(5) Uani 1 1 d . A .
C1 C 0.4274(2) 0.2526(2) 0.31472(9) 0.0239(6) Uani 1 1 d . A .
C2 C 0.4192(2) 0.3278(2) 0.25586(10) 0.0231(6) Uani 1 1 d . A .
C3 C 0.4637(2) 0.3174(2) 0.18203(10) 0.0233(6) Uani 1 1 d . A .
C4 C 0.5398(2) 0.2348(2) 0.14953(9) 0.0228(6) Uani 1 1 d . A .
C5 C 0.6165(2) 0.1168(2) 0.17260(9) 0.0239(6) Uani 1 1 d . A .
C6 C 0.6193(2) 0.0375(2) 0.22967(10) 0.0248(6) Uani 1 1 d . A .
C7 C 0.5616(2) 0.0401(2) 0.30063(10) 0.0282(7) Uani 1 1 d . A .
C8 C 0.4898(2) 0.1247(2) 0.33443(10) 0.0262(6) Uani 1 1 d . A .
C9 C 0.4232(2) 0.3561(2) 0.21354(10) 0.0240(6) Uani 1 1 d . A .
C10 C 0.5938(2) 0.1748(2) 0.14204(10) 0.0254(6) Uani 1 1 d . A .
C11 C 0.6057(2) 0.0034(2) 0.26998(10) 0.0271(6) Uani 1 1 d . A .
C12 C 0.4435(2) 0.1903(2) 0.34384(10) 0.0262(6) Uani 1 1 d . A .
C13 C 0.3805(2) 0.3213(2) 0.32415(11) 0.0277(7) Uani 1 1 d . A .
H13 H 0.365(3) 0.329(3) 0.3536(13) 0.033 Uiso 1 1 d . A .
C14 C 0.3751(3) 0.3672(2) 0.28790(10) 0.0283(7) Uani 1 1 d . A .
H14 H 0.345(3) 0.415(3) 0.2848(13) 0.034 Uiso 1 1 d . A .
C15 C 0.4639(3) 0.3436(2) 0.13719(11) 0.0302(7) Uani 1 1 d . A .
H15 H 0.428(3) 0.387(3) 0.1229(13) 0.036 Uiso 1 1 d . A .
C16 C 0.5107(3) 0.2921(2) 0.11704(11) 0.0298(7) Uani 1 1 d . A .
H16 H 0.523(3) 0.293(3) 0.0866(14) 0.036 Uiso 1 1 d . A .
C17 C 0.6675(3) 0.0504(2) 0.16324(10) 0.0290(7) Uani 1 1 d . A .
H17 H 0.694(3) 0.046(3) 0.1356(13) 0.035 Uiso 1 1 d . A .
C18 C 0.6680(3) 0.0011(2) 0.19832(11) 0.0297(7) Uani 1 1 d . A .
H18 H 0.691(3) -0.054(3) 0.2022(13) 0.036 Uiso 1 1 d . A .
C19 C 0.5488(3) 0.0056(3) 0.34289(11) 0.0374(8) Uani 1 1 d . A .
H19 H 0.567(3) -0.052(3) 0.3545(14) 0.045 Uiso 1 1 d . A .
C20 C 0.5044(3) 0.0578(3) 0.36323(12) 0.0379(8) Uani 1 1 d . A .
H20 H 0.492(3) 0.057(3) 0.3907(16) 0.046 Uiso 1 1 d . A .
C21 C 0.3774(3) 0.4300(2) 0.20004(10) 0.0308(7) Uani 1 1 d . A .
C22 C 0.6279(3) 0.1683(2) 0.09846(10) 0.0300(7) Uani 1 1 d . A .
C24 C 0.4083(3) 0.1926(2) 0.38742(10) 0.0293(7) Uani 1 1 d . A .
C25 C 0.4361(4) 0.5123(3) 0.19986(15) 0.0477(10) Uani 1 1 d . A .
H25 H 0.511(4) 0.523(3) 0.2120(16) 0.057 Uiso 1 1 d . A .
C26 C 0.3898(5) 0.5800(4) 0.18755(17) 0.0629(13) Uani 1 1 d . A .
H26 H 0.445(4) 0.636(4) 0.1966(19) 0.076 Uiso 1 1 d . A .
C27 C 0.2846(5) 0.5628(4) 0.17536(15) 0.0604(15) Uani 1 1 d . A .
H27 H 0.254(4) 0.615(4) 0.1679(18) 0.073 Uiso 1 1 d . A .
C28 C 0.2277(4) 0.4808(4) 0.17403(15) 0.0516(12) Uani 1 1 d . A .
H28 H 0.151(4) 0.460(4) 0.1660(17) 0.062 Uiso 1 1 d . A .
C29 C 0.2729(3) 0.4140(3) 0.18664(14) 0.0452(10) Uani 1 1 d . A .
H29 H 0.225(4) 0.355(4) 0.1871(16) 0.054 Uiso 1 1 d . A .
C30 C 0.7285(3) 0.2030(3) 0.09684(13) 0.0397(8) Uani 1 1 d . A .
H30 H 0.780(3) 0.236(3) 0.1254(15) 0.048 Uiso 1 1 d . A .
C31 C 0.7636(4) 0.1893(4) 0.05752(15) 0.0528(12) Uani 1 1 d . A .
H31 H 0.839(4) 0.222(4) 0.0578(17) 0.063 Uiso 1 1 d . A .
C32 C 0.6981(5) 0.1409(4) 0.02102(15) 0.0584(14) Uani 1 1 d . A .
H32 H 0.715(4) 0.119(4) -0.0021(19) 0.070 Uiso 1 1 d . A .
C33 C 0.5978(5) 0.1068(4) 0.02155(13) 0.0571(13) Uani 1 1 d . A .
H33 H 0.542(4) 0.065(4) -0.0042(18) 0.068 Uiso 1 1 d . A .
C34 C 0.5622(3) 0.1212(3) 0.06056(12) 0.0428(9) Uani 1 1 d . A .
H34 H 0.495(4) 0.093(3) 0.0599(15) 0.051 Uiso 1 1 d . A .
C23A C 0.6316(5) -0.0836(4) 0.2763(3) 0.027(2) Uani 0.54(2) 1 d PGU A 1
C35A C 0.5564(5) -0.1601(5) 0.2687(3) 0.035(2) Uani 0.54(2) 1 d PGU A 1
H35A H 0.4878 -0.1581 0.2610 0.042 Uiso 0.54(2) 1 calc PR A 1
C36A C 0.5814(7) -0.2394(5) 0.2722(3) 0.040(2) Uani 0.54(2) 1 d PGU A 1
H36A H 0.5300 -0.2916 0.2670 0.048 Uiso 0.54(2) 1 calc PR A 1
C37A C 0.6818(8) -0.2422(5) 0.2834(3) 0.045(3) Uani 0.54(2) 1 d PGU A 1
H37A H 0.6989 -0.2964 0.2858 0.054 Uiso 0.54(2) 1 calc PR A 1
C38A C 0.7570(5) -0.1657(6) 0.2910(5) 0.053(3) Uani 0.54(2) 1 d PGU A 1
H38A H 0.8256 -0.1676 0.2987 0.064 Uiso 0.54(2) 1 calc PR A 1
C39A C 0.7320(5) -0.0864(5) 0.2875(4) 0.042(3) Uani 0.54(2) 1 d PGU A 1
H39A H 0.7834 -0.0341 0.2927 0.051 Uiso 0.54(2) 1 calc PR A 1
C23B C 0.6459(9) -0.0735(7) 0.2828(4) 0.036(3) Uani 0.46(2) 1 d PGU A 2
C35B C 0.7425(7) -0.0666(7) 0.3073(6) 0.052(3) Uani 0.46(2) 1 d PGU A 2
H35B H 0.7840 -0.0114 0.3196 0.063 Uiso 0.46(2) 1 calc PR A 2
C36B C 0.7783(8) -0.1405(9) 0.3140(6) 0.069(4) Uani 0.46(2) 1 d PGU A 2
H36B H 0.8443 -0.1359 0.3307 0.083 Uiso 0.46(2) 1 calc PR A 2
C37B C 0.7175(13) -0.2213(8) 0.2961(5) 0.058(4) Uani 0.46(2) 1 d PGU A 2
H37B H 0.7420 -0.2718 0.3006 0.070 Uiso 0.46(2) 1 calc PR A 2
C38B C 0.6209(14) -0.2282(7) 0.2716(4) 0.067(4) Uani 0.46(2) 1 d PGU A 2
H38B H 0.5793 -0.2834 0.2594 0.081 Uiso 0.46(2) 1 calc PR A 2
C39B C 0.5850(11) -0.1543(8) 0.2649(4) 0.052(4) Uani 0.46(2) 1 d PGU A 2
H39B H 0.5190 -0.1589 0.2482 0.063 Uiso 0.46(2) 1 calc PR A 2
C40 C 0.3066(3) 0.1807(3) 0.38791(11) 0.0336(7) Uani 1 1 d . A .
H40 H 0.259(3) 0.175(3) 0.3611(14) 0.040 Uiso 1 1 d . A .
C41 C 0.2738(3) 0.1834(3) 0.42876(13) 0.0429(9) Uani 1 1 d . A .
H41 H 0.205(4) 0.176(3) 0.4252(16) 0.052 Uiso 1 1 d . A .
C42 C 0.3435(3) 0.1955(3) 0.46937(13) 0.0432(9) Uani 1 1 d . A .
H42 H 0.324(3) 0.196(3) 0.4995(16) 0.052 Uiso 1 1 d . A .
C43 C 0.4452(3) 0.2081(3) 0.46932(12) 0.0420(9) Uani 1 1 d . A .
H43 H 0.501(3) 0.236(3) 0.5032(15) 0.050 Uiso 1 1 d . A .
C44 C 0.4777(3) 0.2066(3) 0.42856(11) 0.0366(8) Uani 1 1 d . A .
H44 H 0.550(3) 0.215(3) 0.4275(14) 0.044 Uiso 1 1 d . A .
Cr1 Cr 0.5000 0.5000 0.5000 0.03586(19) Uani 1 2 d S . .
C45 C 0.6453(3) 0.5101(3) 0.48319(15) 0.0453(10) Uani 1 1 d . . .
H45 H 0.661(4) 0.506(3) 0.4530(16) 0.054 Uiso 1 1 d . . .
C46 C 0.3536(3) 0.4123(3) 0.49122(14) 0.0441(10) Uani 1 1 d . . .
H46 H 0.334(4) 0.354(4) 0.5038(16) 0.053 Uiso 1 1 d . . .
C47 C 0.3842(3) 0.4169(3) 0.44951(13) 0.0437(10) Uani 1 1 d . . .
H47 H 0.393(4) 0.369(4) 0.4351(16) 0.052 Uiso 1 1 d . . .
C48 C 0.4147(3) 0.4971(3) 0.43287(14) 0.0488(11) Uani 1 1 d . . .
H48 H 0.436(4) 0.502(4) 0.4081(18) 0.059 Uiso 1 1 d . . .
C49 C 0.4160(3) 0.5753(3) 0.45796(15) 0.0495(10) Uani 1 1 d . . .
H49 H 0.453(4) 0.630(4) 0.4454(17) 0.059 Uiso 1 1 d . . .
C50 C 0.6147(3) 0.4308(4) 0.49996(15) 0.0513(12) Uani 1 1 d . . .
H50 H 0.616(4) 0.384(4) 0.4810(17) 0.062 Uiso 1 1 d . . .
Cr2 Cr 0.25243(4) 0.55677(4) 0.015962(17) 0.02743(11) Uani 1 1 d D . .
C51 C 0.1147(2) 0.5990(2) 0.00365(10) 0.0355(8) Uani 1 1 d D . .
H51 H 0.103(3) 0.656(3) 0.0026(14) 0.043 Uiso 1 1 d . . .
C52 C 0.1291(2) 0.5635(2) -0.03762(9) 0.0339(8) Uani 1 1 d D . .
H52 H 0.130(3) 0.600(3) -0.0651(14) 0.041 Uiso 1 1 d . . .
C53 C 0.1466(2) 0.47934(19) -0.04057(9) 0.0315(7) Uani 1 1 d D . .
H53 H 0.154(3) 0.448(3) -0.0655(14) 0.038 Uiso 1 1 d . . .
C54 C 0.1491(2) 0.43128(17) -0.00210(10) 0.0339(7) Uani 1 1 d D . .
H54 H 0.164(3) 0.371(3) 0.0001(13) 0.041 Uiso 1 1 d . . .
C55 C 0.1341(2) 0.46707(19) 0.03836(10) 0.0358(8) Uani 1 1 d D . .
H55 H 0.145(3) 0.438(3) 0.0636(15) 0.043 Uiso 1 1 d . . .
C56 C 0.1166(2) 0.5513(2) 0.04141(10) 0.0373(8) Uani 1 1 d D . .
H56 H 0.114(3) 0.572(3) 0.0711(15) 0.045 Uiso 1 1 d . . .
C57 C 0.3901(2) 0.5160(3) 0.02619(12) 0.0537(13) Uani 1 1 d D . .
H57 H 0.407(4) 0.472(4) 0.0180(17) 0.064 Uiso 1 1 d . . .
C58 C 0.3757(2) 0.5488(2) 0.06831(11) 0.0477(11) Uani 1 1 d D . .
H58 H 0.374(4) 0.515(4) 0.0908(17) 0.057 Uiso 1 1 d . . .
C59 C 0.3582(2) 0.6316(2) 0.07254(10) 0.0375(8) Uani 1 1 d D . .
H59 H 0.348(3) 0.645(3) 0.0993(15) 0.045 Uiso 1 1 d . . .
C60 C 0.3555(2) 0.68237(18) 0.03505(10) 0.0359(8) Uani 1 1 d D . .
H60 H 0.337(3) 0.734(3) 0.0401(14) 0.043 Uiso 1 1 d . . .
C61 C 0.3693(2) 0.6501(2) -0.00654(11) 0.0429(9) Uani 1 1 d D . .
H61 H 0.365(4) 0.685(3) -0.0332(16) 0.052 Uiso 1 1 d . . .
C62 C 0.3856(2) 0.5661(2) -0.01078(12) 0.0497(11) Uani 1 1 d D . .
H62 H 0.386(4) 0.540(4) -0.0402(17) 0.060 Uiso 1 1 d . . .
Cl1 Cl 0.33710(10) 0.38568(10) -0.10031(6) 0.0801(4) Uani 1 1 d D . .
Cl2 Cl 0.33624(10) 0.28007(12) -0.01516(5) 0.0816(5) Uani 1 1 d D . .
C63 C 0.37757(16) 0.29383(16) -0.09927(6) 0.0715(17) Uani 1 1 d GD . .
C64 C 0.41147(18) 0.26478(16) -0.13590(6) 0.0760(17) Uani 1 1 d GD . .
H64 H 0.4113 0.2964 -0.1618 0.091 Uiso 1 1 calc R . .
C65 C 0.44560(15) 0.18944(17) -0.13465(7) 0.076(2) Uani 1 1 d GD . .
H65 H 0.4688 0.1696 -0.1597 0.092 Uiso 1 1 calc R . .
C66 C 0.44583(18) 0.14313(16) -0.09677(7) 0.0761(19) Uani 1 1 d GD . .
H66 H 0.4692 0.0916 -0.0959 0.091 Uiso 1 1 calc R . .
C67 C 0.41193(17) 0.17218(14) -0.06013(7) 0.0735(17) Uani 1 1 d GD . .
H67 H 0.4121 0.1405 -0.0342 0.088 Uiso 1 1 calc R . .
C68 C 0.37780(12) 0.24752(14) -0.06139(7) 0.0679(16) Uani 1 1 d GD . .
Cl3A Cl 0.6153(2) 0.65090(18) 0.39810(6) 0.0642(8) Uani 0.50 1 d PGDU B 1
Cl4A Cl 0.52400(18) 0.81482(16) 0.40802(6) 0.0468(6) Uani 0.50 1 d PGDU B 1
C69A C 0.51145(15) 0.66243(14) 0.36179(6) 0.0402(18) Uani 0.50 1 d PGDU B 1
C70A C 0.46449(16) 0.59548(14) 0.32790(6) 0.047(2) Uani 0.50 1 d PGDU B 1
H70A H 0.4909 0.5460 0.3257 0.057 Uiso 0.50 1 calc PR B 1
C71A C 0.3791(5) 0.6016(4) 0.2976(2) 0.0393(18) Uani 0.50 1 d PDU B 1
H71A H 0.3452 0.5548 0.2755 0.047 Uiso 0.50 1 calc PR B 1
C72A C 0.3430(6) 0.6755(5) 0.2991(2) 0.049(2) Uani 0.50 1 d PDU B 1
H72A H 0.2867 0.6807 0.2772 0.059 Uiso 0.50 1 calc PR B 1
C73A C 0.3894(6) 0.7416(4) 0.3328(2) 0.043(2) Uani 0.50 1 d PDU B 1
H73A H 0.3648 0.7922 0.3341 0.052 Uiso 0.50 1 calc PR B 1
C74A C 0.4722(5) 0.7341(3) 0.36492(18) 0.0330(15) Uani 0.50 1 d PDU B 1
Cl3B Cl 0.6704(5) 0.6872(4) 0.40457(16) 0.0947(18) Uani 0.35 1 d PDU B 2
Cl4B Cl 0.5736(7) 0.8371(4) 0.41369(18) 0.117(3) Uani 0.35 1 d PDU B 2
C69B C 0.5605(5) 0.6841(5) 0.3692(2) 0.088(4) Uani 0.35 1 d PDU B 2
C70B C 0.5132(8) 0.6141(6) 0.3375(4) 0.083(4) Uani 0.35 1 d PDU B 2
H70B H 0.5409 0.5652 0.3360 0.099 Uiso 0.35 1 calc PR B 2
C71B C 0.4249(10) 0.6168(10) 0.3082(5) 0.094(6) Uani 0.35 1 d PDU B 2
H71B H 0.3956 0.5720 0.2846 0.113 Uiso 0.35 1 calc PR B 2
C72B C 0.3788(10) 0.6841(10) 0.3129(6) 0.109(7) Uani 0.35 1 d PDU B 2
H72B H 0.3145 0.6819 0.2949 0.131 Uiso 0.35 1 calc PR B 2
C73B C 0.4271(10) 0.7546(10) 0.3439(5) 0.109(7) Uani 0.35 1 d PDU B 2
H73B H 0.3994 0.8035 0.3452 0.131 Uiso 0.35 1 calc PR B 2
C74B C 0.5160(8) 0.7531(7) 0.3730(4) 0.101(5) Uani 0.35 1 d PDU B 2
Cl5 Cl 1.27629(13) -0.25574(15) 0.49135(6) 0.0818(6) Uani 0.80 1 d PDU C .
Cl6 Cl 1.3724(2) -0.0512(2) 0.52488(7) 0.1217(11) Uani 0.80 1 d PDU C .
C75 C 1.2883(3) -0.1761(2) 0.45596(11) 0.0508(13) Uani 0.80 1 d PDU C .
C76 C 1.2597(4) -0.2013(3) 0.40999(12) 0.0555(14) Uani 0.80 1 d PDU C .
H76 H 1.2391 -0.2612 0.3998 0.067 Uiso 0.80 1 calc PR C .
C77 C 1.2609(6) -0.1402(4) 0.37908(16) 0.0723(19) Uani 0.80 1 d PDU C .
H77 H 1.2357 -0.1586 0.3480 0.087 Uiso 0.80 1 calc PR C .
C78 C 1.2980(6) -0.0528(4) 0.39225(17) 0.087(2) Uani 0.80 1 d PDU C .
H78 H 1.3011 -0.0114 0.3705 0.104 Uiso 0.80 1 calc PR C .
C79 C 1.3304(5) -0.0268(3) 0.43778(16) 0.0749(19) Uani 0.80 1 d PDU C .
H79 H 1.3560 0.0330 0.4476 0.090 Uiso 0.80 1 calc PR C .
C80 C 1.3257(4) -0.0882(3) 0.46941(13) 0.0583(15) Uani 0.80 1 d PDU C .
Cr3 Cr 0.93777(14) -0.08776(15) 0.43168(6) 0.0674(5) Uani 0.50 1 d PDU D 1
C81 C 1.0317(5) 0.0186(4) 0.4063(3) 0.090(3) Uani 0.50 1 d PDU D 1
H81 H 1.0233 0.0752 0.4011 0.107 Uiso 0.50 1 calc PR D 1
C82 C 1.0828(4) 0.0023(5) 0.4493(3) 0.082(3) Uani 0.50 1 d PDU D 1
H82 H 1.1094 0.0482 0.4725 0.099 Uiso 0.50 1 calc PR D 1
C83 C 1.0941(3) -0.0824(6) 0.4575(3) 0.080(3) Uani 0.50 1 d PDU D 1
H83 H 1.1274 -0.0936 0.4861 0.096 Uiso 0.50 1 calc PR D 1
C84 C 1.0547(5) -0.1502(5) 0.4222(3) 0.089(3) Uani 0.50 1 d PDU D 1
H84 H 1.0615 -0.2072 0.4272 0.106 Uiso 0.50 1 calc PR D 1
C85 C 1.0060(6) -0.1327(6) 0.3802(2) 0.098(3) Uani 0.50 1 d PDU D 1
H85 H 0.9804 -0.1782 0.3567 0.118 Uiso 0.50 1 calc PR D 1
C86 C 0.9942(6) -0.0483(7) 0.3719(2) 0.096(4) Uani 0.50 1 d PDU D 1
H86 H 0.9609 -0.0374 0.3432 0.115 Uiso 0.50 1 calc PR D 1
C87 C 0.8447(6) -0.1929(4) 0.4575(3) 0.120(4) Uani 0.50 1 d PDU D 1
H87 H 0.8530 -0.2490 0.4637 0.144 Uiso 0.50 1 calc PR D 1
C88 C 0.7938(4) -0.1790(6) 0.4140(3) 0.141(5) Uani 0.50 1 d PDU D 1
H88 H 0.7684 -0.2256 0.3911 0.170 Uiso 0.50 1 calc PR D 1
C89 C 0.7816(3) -0.0960(7) 0.4052(3) 0.135(5) Uani 0.50 1 d PDU D 1
H89 H 0.7481 -0.0864 0.3763 0.162 Uiso 0.50 1 calc PR D 1
C90 C 0.8191(5) -0.0262(6) 0.4395(3) 0.125(4) Uani 0.50 1 d PDU D 1
H90 H 0.8116 0.0302 0.4333 0.150 Uiso 0.50 1 calc PR D 1
C91 C 0.8673(6) -0.0409(6) 0.4826(2) 0.085(3) Uani 0.50 1 d PDU D 1
H91 H 0.8897 0.0049 0.5059 0.102 Uiso 0.50 1 calc PR D 1
C92 C 0.8824(6) -0.1238(6) 0.4910(2) 0.099(3) Uani 0.50 1 d PDU D 1
H92 H 0.9183 -0.1328 0.5196 0.119 Uiso 0.50 1 calc PR D 1
Cl7 Cl 0.8954(5) -0.2143(3) 0.47460(16) 0.0906(16) Uani 0.35 1 d PDU E 2
Cl8 Cl 0.7774(4) -0.0665(4) 0.44187(18) 0.0935(16) Uani 0.35 1 d PDU E 2
C93 C 0.9348(5) -0.1408(4) 0.43928(19) 0.062(4) Uani 0.35 1 d PDU E 2
C94 C 1.0175(7) -0.1471(7) 0.4209(4) 0.064(3) Uani 0.35 1 d PDU E 2
H94 H 1.0483 -0.1936 0.4275 0.076 Uiso 0.35 1 calc PR E 2
C95 C 1.0551(9) -0.0863(8) 0.3932(5) 0.087(5) Uani 0.35 1 d PDU E 2
H95 H 1.1114 -0.0916 0.3810 0.104 Uiso 0.35 1 calc PR E 2
C96 C 1.0115(8) -0.0176(8) 0.3830(4) 0.082(5) Uani 0.35 1 d PDU E 2
H96 H 1.0400 0.0262 0.3656 0.099 Uiso 0.35 1 calc PR E 2
C97 C 0.9256(9) -0.0144(7) 0.3988(5) 0.090(5) Uani 0.35 1 d PDU E 2
H97 H 0.8958 0.0329 0.3928 0.108 Uiso 0.35 1 calc PR E 2
C98 C 0.8820(7) -0.0798(7) 0.4234(4) 0.073(5) Uani 0.35 1 d PDU E 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'
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'
Cr Cr 0.3209 0.6236 '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
N11 C11N C101 175.6(4) . .
N12 C12N C102 178.5(4) . .
C11N C101 C103 107.9(3) . .
C11N C101 C104 108.4(3) . .
C103 C101 C104 100.5(3) . .
C11N C101 C102 111.3(3) . .
C103 C101 C102 114.4(3) . .
C104 C101 C102 113.7(3) . .
C12N C102 C105 109.1(3) . .
C12N C102 C106 108.4(3) . .
C105 C102 C106 100.1(3) . .
C12N C102 C101 109.7(3) . .
C105 C102 C101 114.2(3) . .
C106 C102 C101 114.8(3) . .
C108 C103 C107 120.9(3) . .
C108 C103 C101 123.8(3) . .
C107 C103 C101 108.8(3) . .
C110 C104 C109 120.1(3) . .
C110 C104 C101 123.7(3) . .
C109 C104 C101 109.3(3) . .
C112 C105 C111 119.8(3) . .
C112 C105 C102 124.1(3) . .
C111 C105 C102 108.9(3) . .
C114 C106 C113 121.1(3) . .
C114 C106 C102 123.7(3) . .
C113 C106 C102 109.6(3) . .
C115 C107 C103 120.0(4) . .
C115 C107 C109 120.3(3) . .
C103 C107 C109 109.5(3) . .
C103 C108 C116 119.9(3) . .
C103 C108 C112 121.5(3) . .
C116 C108 C112 106.9(3) . .
C122 C109 C104 121.1(4) . .
C122 C109 C107 120.2(3) . .
C104 C109 C107 108.5(3) . .
C104 C110 C121 119.6(3) . .
C104 C110 C114 121.8(3) . .
C121 C110 C114 107.9(3) . .
C118 C111 C105 120.9(3) . .
C118 C111 C113 120.1(3) . .
C105 C111 C113 109.4(3) . .
C105 C112 C117 120.0(4) . .
C105 C112 C108 119.9(3) . .
C117 C112 C108 107.9(3) . .
C106 C113 C119 122.3(3) . .
C106 C113 C111 108.9(3) . .
C119 C113 C111 120.8(3) . .
C106 C114 C120 118.9(3) . .
C106 C114 C110 119.9(3) . .
C120 C114 C110 106.6(3) . .
C107 C115 C123 119.4(3) . .
C107 C115 C132 119.4(4) . .
C123 C115 C132 108.4(3) . .
C123 C116 C124 120.4(4) . .
C123 C116 C108 119.5(4) . .
C124 C116 C108 108.6(3) . .
C125 C117 C112 120.6(3) . .
C125 C117 C124 120.0(4) . .
C112 C117 C124 108.1(3) . .
C111 C118 C125 118.3(3) . .
C111 C118 C126 119.7(3) . .
C125 C118 C126 107.7(3) . .
C113 C119 C127 116.4(3) . .
C113 C119 C128 114.6(3) . .
C127 C119 C128 105.1(3) . .
C113 C119 Co 108.56(19) . .
C127 C119 Co 102.6(2) . .
C128 C119 Co 108.7(2) . .
C128 C120 C129 119.9(3) . .
C128 C120 C114 120.2(3) . .
C129 C120 C114 109.1(3) . .
C130 C121 C129 120.9(3) . .
C130 C121 C110 119.7(3) . .
C129 C121 C110 108.5(3) . .
C109 C122 C130 119.1(3) . .
C109 C122 C131 119.6(4) . .
C130 C122 C131 107.7(3) . .
C116 C123 C115 120.2(3) . .
C116 C123 C133 119.4(4) . .
C115 C123 C133 108.3(4) . .
C134 C124 C116 120.3(4) . .
C134 C124 C117 119.8(4) . .
C116 C124 C117 108.6(3) . .
C117 C125 C118 120.2(3) . .
C117 C125 C135 120.9(3) . .
C118 C125 C135 107.4(4) . .
C127 C126 C136 119.6(3) . .
C127 C126 C118 119.8(3) . .
C136 C126 C118 108.7(3) . .
C126 C127 C137 120.0(3) . .
C126 C127 C119 122.0(3) . .
C137 C127 C119 109.4(3) . .
C120 C128 C138 119.5(3) . .
C120 C128 C119 122.0(3) . .
C138 C128 C119 109.1(3) . .
C139 C129 C121 120.4(3) . .
C139 C129 C120 120.8(3) . .
C121 C129 C120 107.8(3) . .
C121 C130 C122 120.3(3) . .
C121 C130 C140 118.3(3) . .
C122 C130 C140 109.0(3) . .
C132 C131 C141 119.8(4) . .
C132 C131 C122 120.5(3) . .
C141 C131 C122 108.5(4) . .
C131 C132 C142 120.6(4) . .
C131 C132 C115 120.0(3) . .
C142 C132 C115 107.2(4) . .
C143 C133 C142 120.4(4) . .
C143 C133 C123 120.3(4) . .
C142 C133 C123 107.5(4) . .
C124 C134 C144 119.6(4) . .
C124 C134 C143 118.5(4) . .
C144 C134 C143 108.1(4) . .
C144 C135 C136 120.4(4) . .
C144 C135 C125 118.5(4) . .
C136 C135 C125 109.1(3) . .
C145 C136 C135 120.5(3) . .
C145 C136 C126 120.5(4) . .
C135 C136 C126 107.2(3) . .
C146 C137 C127 120.9(4) . .
C146 C137 C138 120.6(3) . .
C127 C137 C138 107.9(3) . .
C147 C138 C128 120.3(3) . .
C147 C138 C137 120.1(3) . .
C128 C138 C137 107.8(3) . .
C129 C139 C147 119.6(3) . .
C129 C139 C148 119.1(4) . .
C147 C139 C148 108.2(3) . .
C148 C140 C141 120.5(3) . .
C148 C140 C130 120.7(3) . .
C141 C140 C130 106.7(3) . .
C149 C141 C131 120.1(4) . .
C149 C141 C140 119.5(4) . .
C131 C141 C140 108.1(3) . .
C150 C142 C132 119.7(4) . .
C150 C142 C133 119.6(4) . .
C132 C142 C133 108.6(4) . .
C133 C143 C134 121.1(4) . .
C133 C143 C152 120.1(4) . .
C134 C143 C152 107.7(4) . .
C135 C144 C134 121.2(4) . .
C135 C144 C153 118.8(4) . .
C134 C144 C153 109.1(4) . .
C136 C145 C146 119.8(3) . .
C136 C145 C154 119.7(4) . .
C146 C145 C154 107.7(3) . .
C137 C146 C145 119.1(3) . .
C137 C146 C155 119.3(3) . .
C145 C146 C155 108.6(3) . .
C138 C147 C139 119.9(3) . .
C138 C147 C156 118.9(3) . .
C139 C147 C156 108.6(3) . .
C140 C148 C157 119.8(4) . .
C140 C148 C139 120.6(3) . .
C157 C148 C139 108.0(3) . .
C141 C149 C150 120.2(4) . .
C141 C149 C158 120.0(4) . .
C150 C149 C158 108.0(4) . .
C142 C150 C149 119.6(4) . .
C142 C150 C151 119.9(4) . .
C149 C150 C151 108.4(4) . .
C152 C151 C160 120.1(4) . .
C152 C151 C150 120.2(4) . .
C160 C151 C150 107.6(4) . .
C151 C152 C153 120.3(4) . .
C151 C152 C143 119.8(4) . .
C153 C152 C143 107.6(4) . .
C154 C153 C152 119.9(4) . .
C154 C153 C144 120.5(3) . .
C152 C153 C144 107.4(4) . .
C153 C154 C159 119.6(4) . .
C153 C154 C145 120.1(4) . .
C159 C154 C145 108.1(4) . .
C156 C155 C159 120.3(3) . .
C156 C155 C146 120.6(3) . .
C159 C155 C146 107.3(4) . .
C155 C156 C147 120.4(3) . .
C155 C156 C157 120.2(4) . .
C147 C156 C157 107.1(3) . .
C158 C157 C148 120.7(4) . .
C158 C157 C156 119.1(3) . .
C148 C157 C156 108.2(3) . .
C157 C158 C160 120.8(3) . .
C157 C158 C149 119.5(3) . .
C160 C158 C149 107.6(4) . .
C160 C159 C154 120.5(4) . .
C160 C159 C155 120.0(4) . .
C154 C159 C155 108.3(3) . .
C159 C160 C151 119.6(4) . .
C159 C160 C158 119.6(4) . .
C151 C160 C158 108.4(4) . .
N21 C21N C201 177.2(5) . .
N22 C22N C202 176.9(5) . .
C21N C201 C203 107.4(3) . .
C21N C201 C204 108.4(3) . .
C203 C201 C204 100.5(3) . .
C21N C201 C202 111.5(3) . .
C203 C201 C202 114.2(3) . .
C204 C201 C202 114.1(3) . .
C22N C202 C206 108.4(3) . .
C22N C202 C205 108.1(3) . .
C206 C202 C205 100.9(3) . .
C22N C202 C201 109.4(3) . .
C206 C202 C201 114.6(3) . .
C205 C202 C201 114.9(3) . .
C208 C203 C207 120.2(3) . .
C208 C203 C201 123.5(3) . .
C207 C203 C201 108.8(3) . .
C210 C204 C209 121.2(4) . .
C210 C204 C201 123.4(3) . .
C209 C204 C201 109.0(3) . .
C212 C205 C211 120.7(4) . .
C212 C205 C202 123.4(4) . .
C211 C205 C202 108.7(3) . .
C214 C206 C213 120.2(4) . .
C214 C206 C202 123.7(4) . .
C213 C206 C202 109.3(3) . .
C215 C207 C209 120.2(4) . .
C215 C207 C203 119.9(3) . .
C209 C207 C203 109.1(3) . .
C203 C208 C216 120.4(3) . .
C203 C208 C212 121.7(3) . .
C216 C208 C212 106.8(3) . .
C222 C209 C204 119.5(4) . .
C222 C209 C207 120.2(3) . .
C204 C209 C207 109.4(3) . .
C204 C210 C221 119.9(3) . .
C204 C210 C214 121.6(3) . .
C221 C210 C214 107.3(4) . .
C218 C211 C205 120.2(3) . .
C218 C211 C213 119.3(4) . .
C205 C211 C213 109.6(3) . .
C205 C212 C217 120.1(4) . .
C205 C212 C208 120.6(3) . .
C217 C212 C208 107.3(3) . .
C219 C213 C211 120.6(4) . .
C219 C213 C206 120.0(3) . .
C211 C213 C206 108.6(3) . .
C206 C214 C220 119.8(4) . .
C206 C214 C210 120.5(4) . .
C220 C214 C210 107.5(3) . .
C207 C215 C223 120.0(3) . .
C207 C215 C232 120.5(3) . .
C223 C215 C232 108.0(3) . .
C223 C216 C224 120.9(4) . .
C223 C216 C208 119.6(3) . .
C224 C216 C208 109.3(3) . .
C225 C217 C212 119.5(3) . .
C225 C217 C224 120.3(4) . .
C212 C217 C224 108.5(3) . .
C211 C218 C225 118.3(4) . .
C211 C218 C226 120.3(4) . .
C225 C218 C226 108.9(3) . .
C213 C219 C228 119.9(4) . .
C213 C219 C227 119.7(4) . .
C228 C219 C227 108.2(4) . .
C228 C220 C214 120.3(3) . .
C228 C220 C229 119.8(4) . .
C214 C220 C229 108.5(4) . .
C230 C221 C229 120.2(4) . .
C230 C221 C210 119.5(4) . .
C229 C221 C210 108.9(3) . .
C209 C222 C230 120.1(3) . .
C209 C222 C231 120.1(3) . .
C230 C222 C231 107.0(3) . .
C216 C223 C215 119.8(3) . .
C216 C223 C233 119.4(3) . .
C215 C223 C233 107.9(3) . .
C234 C224 C216 120.4(3) . .
C234 C224 C217 119.5(4) . .
C216 C224 C217 108.2(3) . .
C217 C225 C218 121.1(4) . .
C217 C225 C235 119.7(3) . .
C218 C225 C235 107.4(4) . .
C227 C226 C218 120.2(4) . .
C227 C226 C236 119.4(4) . .
C218 C226 C236 108.6(3) . .
C226 C227 C219 119.8(4) . .
C226 C227 C237 120.3(4) . .
C219 C227 C237 108.5(4) . .
C220 C228 C219 119.7(4) . .
C220 C228 C238 119.5(3) . .
C219 C228 C238 108.4(4) . .
C239 C229 C221 120.5(3) . .
C239 C229 C220 120.1(4) . .
C221 C229 C220 107.8(4) . .
C221 C230 C222 119.7(4) . .
C221 C230 C240 119.9(4) . .
C222 C230 C240 108.7(3) . .
C232 C231 C241 120.1(3) . .
C232 C231 C222 119.2(3) . .
C241 C231 C222 108.9(3) . .
C231 C232 C215 119.8(3) . .
C231 C232 C242 119.8(4) . .
C215 C232 C242 108.5(3) . .
C243 C233 C223 120.7(3) . .
C243 C233 C242 119.1(4) . .
C223 C233 C242 108.5(3) . .
C224 C234 C244 120.3(3) . .
C224 C234 C243 119.7(3) . .
C244 C234 C243 107.2(3) . .
C244 C235 C236 119.8(4) . .
C244 C235 C225 119.8(4) . .
C236 C235 C225 108.1(3) . .
C245 C236 C226 119.9(4) . .
C245 C236 C235 120.4(4) . .
C226 C236 C235 107.0(4) . .
C246 C237 C227 119.8(4) . .
C246 C237 C238 120.9(4) . .
C227 C237 C238 107.0(4) . .
C247 C238 C228 120.4(4) . .
C247 C238 C237 119.9(4) . .
C228 C238 C237 107.8(3) . .
C229 C239 C247 120.3(4) . .
C229 C239 C248 119.7(4) . .
C247 C239 C248 107.3(4) . .
C248 C240 C241 120.7(4) . .
C248 C240 C230 119.8(3) . .
C241 C240 C230 107.7(3) . .
C249 C241 C231 120.3(3) . .
C249 C241 C240 119.6(4) . .
C231 C241 C240 107.7(3) . .
C250 C242 C233 120.0(3) . .
C250 C242 C232 120.3(3) . .
C233 C242 C232 107.1(3) . .
C233 C243 C252 120.9(3) . .
C233 C243 C234 118.8(3) . .
C252 C243 C234 108.6(3) . .
C235 C244 C234 120.4(4) . .
C235 C244 C253 119.9(4) . .
C234 C244 C253 108.6(3) . .
C236 C245 C246 120.0(4) . .
C236 C245 C254 119.4(4) . .
C246 C245 C254 108.8(3) . .
C237 C246 C245 120.6(4) . .
C237 C246 C255 118.7(4) . .
C245 C246 C255 108.1(3) . .
C238 C247 C239 119.9(4) . .
C238 C247 C256 119.1(4) . .
C239 C247 C256 109.4(3) . .
C240 C248 C257 119.6(3) . .
C240 C248 C239 120.0(4) . .
C257 C248 C239 108.6(4) . .
C241 C249 C258 119.4(3) . .
C241 C249 C250 120.1(4) . .
C258 C249 C250 108.1(3) . .
C242 C250 C251 119.9(3) . .
C242 C250 C249 119.5(3) . .
C251 C250 C249 108.2(3) . .
C252 C251 C250 120.0(4) . .
C252 C251 C260 119.8(3) . .
C250 C251 C260 108.4(3) . .
C251 C252 C243 120.1(4) . .
C251 C252 C253 119.3(4) . .
C243 C252 C253 108.5(3) . .
C254 C253 C252 120.5(4) . .
C254 C253 C244 120.3(4) . .
C252 C253 C244 107.1(4) . .
C253 C254 C259 119.8(4) . .
C253 C254 C245 120.3(4) . .
C259 C254 C245 107.7(3) . .
C256 C255 C259 119.9(4) . .
C256 C255 C246 120.3(4) . .
C259 C255 C246 107.1(3) . .
C255 C256 C247 121.1(4) . .
C255 C256 C257 120.5(3) . .
C247 C256 C257 106.1(4) . .
C258 C257 C248 120.3(4) . .
C258 C257 C256 119.2(3) . .
C248 C257 C256 108.6(3) . .
C257 C258 C249 120.4(4) . .
C257 C258 C260 119.7(3) . .
C249 C258 C260 108.3(3) . .
C260 C259 C254 120.1(4) . .
C260 C259 C255 120.3(4) . .
C254 C259 C255 108.3(3) . .
C259 C260 C258 120.3(3) . .
C259 C260 C251 120.5(3) . .
C258 C260 C251 106.9(3) . .
N3 Co N1 176.83(10) . .
N3 Co N4 90.03(11) . .
N1 Co N4 90.14(11) . .
N3 Co N2 89.78(10) . .
N1 Co N2 89.70(10) . .
N4 Co N2 173.49(11) . .
N3 Co C119 89.16(8) . .
N1 Co C119 94.00(8) . .
N4 Co C119 90.99(8) . .
N2 Co C119 95.51(8) . .
C2 N1 C1 104.9(2) . .
C2 N1 Co 127.6(2) . .
C1 N1 Co 127.5(2) . .
C3 N2 C4 104.9(2) . .
C3 N2 Co 127.6(2) . .
C4 N2 Co 127.4(2) . .
C6 N3 C5 104.8(2) . .
C6 N3 Co 127.8(2) . .
C5 N3 Co 127.3(2) . .
C7 N4 C8 105.0(3) . .
C7 N4 Co 127.4(2) . .
C8 N4 Co 127.6(2) . .
C12 C1 N1 125.8(3) . .
C12 C1 C13 124.1(3) . .
N1 C1 C13 110.1(3) . .
N1 C2 C9 126.0(3) . .
N1 C2 C14 110.9(3) . .
C9 C2 C14 123.1(3) . .
N2 C3 C9 125.3(3) . .
N2 C3 C15 110.7(3) . .
C9 C3 C15 124.0(3) . .
N2 C4 C10 125.3(3) . .
N2 C4 C16 110.7(3) . .
C10 C4 C16 124.0(3) . .
N3 C5 C10 126.1(3) . .
N3 C5 C17 110.7(3) . .
C10 C5 C17 123.0(3) . .
N3 C6 C11 125.7(3) . .
N3 C6 C18 110.9(3) . .
C11 C6 C18 123.4(3) . .
N4 C7 C11 125.9(3) . .
N4 C7 C19 110.8(3) . .
C11 C7 C19 123.3(3) . .
N4 C8 C12 125.5(3) . .
N4 C8 C20 109.9(3) . .
C12 C8 C20 124.6(3) . .
C2 C9 C3 123.5(3) . .
C2 C9 C21 118.4(3) . .
C3 C9 C21 118.0(3) . .
C5 C10 C4 123.4(3) . .
C5 C10 C22 116.4(3) . .
C4 C10 C22 120.2(3) . .
C6 C11 C7 123.2(3) . .
C6 C11 C23B 119.0(5) . .
C7 C11 C23B 117.8(5) . .
C6 C11 C23A 115.2(4) . .
C7 C11 C23A 121.3(4) . .
C23B C11 C23A 10.2(6) . .
C1 C12 C8 123.4(3) . .
C1 C12 C24 118.3(3) . .
C8 C12 C24 118.3(3) . .
C14 C13 C1 107.1(3) . .
C14 C13 H13 134(2) . .
C1 C13 H13 119(2) . .
C13 C14 C2 106.9(3) . .
C13 C14 H14 125(2) . .
C2 C14 H14 128(2) . .
C16 C15 C3 106.8(3) . .
C16 C15 H15 127(2) . .
C3 C15 H15 125(2) . .
C15 C16 C4 106.8(3) . .
C15 C16 H16 128(2) . .
C4 C16 H16 125(2) . .
C18 C17 C5 106.7(3) . .
C18 C17 H17 130(2) . .
C5 C17 H17 123(2) . .
C17 C18 C6 106.9(3) . .
C17 C18 H18 129(2) . .
C6 C18 H18 124(2) . .
C20 C19 C7 106.3(3) . .
C20 C19 H19 127(2) . .
C7 C19 H19 126(2) . .
C19 C20 C8 107.9(3) . .
C19 C20 H20 128(3) . .
C8 C20 H20 124(3) . .
C25 C21 C29 119.7(4) . .
C25 C21 C9 121.4(3) . .
C29 C21 C9 118.9(4) . .
C34 C22 C30 119.7(3) . .
C34 C22 C10 120.3(3) . .
C30 C22 C10 119.7(3) . .
C40 C24 C44 118.9(3) . .
C40 C24 C12 120.8(3) . .
C44 C24 C12 120.3(3) . .
C21 C25 C26 119.5(5) . .
C21 C25 H25 118(3) . .
C26 C25 H25 122(3) . .
C27 C26 C25 119.8(5) . .
C27 C26 H26 133(3) . .
C25 C26 H26 106(4) . .
C28 C27 C26 120.2(4) . .
C28 C27 H27 123(3) . .
C26 C27 H27 117(3) . .
C27 C28 C29 120.1(5) . .
C27 C28 H28 128(3) . .
C29 C28 H28 112(3) . .
C28 C29 C21 120.6(5) . .
C28 C29 H29 116(3) . .
C21 C29 H29 123(3) . .
C22 C30 C31 120.2(4) . .
C22 C30 H30 121(3) . .
C31 C30 H30 119(3) . .
C32 C31 C30 119.0(5) . .
C32 C31 H31 125(3) . .
C30 C31 H31 116(3) . .
C31 C32 C33 121.9(4) . .
C31 C32 H32 126(4) . .
C33 C32 H32 111(4) . .
C32 C33 C34 119.2(4) . .
C32 C33 H33 128(3) . .
C34 C33 H33 113(3) . .
C22 C34 C33 119.9(4) . .
C22 C34 H34 124(3) . .
C33 C34 H34 116(3) . .
C35A C23A C39A 120.0 . .
C35A C23A C11 120.6(5) . .
C39A C23A C11 119.3(5) . .
C23A C35A C36A 120.0 . .
C23A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C35A C36A C37A 120.0 . .
C35A C36A H36A 120.0 . .
C37A C36A H36A 120.0 . .
C38A C37A C36A 120.0 . .
C38A C37A H37A 120.0 . .
C36A C37A H37A 120.0 . .
C37A C38A C39A 120.0 . .
C37A C38A H38A 120.0 . .
C39A C38A H38A 120.0 . .
C38A C39A C23A 120.0 . .
C38A C39A H39A 120.0 . .
C23A C39A H39A 120.0 . .
C35B C23B C39B 120.0 . .
C35B C23B C11 123.2(7) . .
C39B C23B C11 116.5(7) . .
C36B C35B C23B 120.0 . .
C36B C35B H35B 120.0 . .
C23B C35B H35B 120.0 . .
C37B C36B C35B 120.0 . .
C37B C36B H36B 120.0 . .
C35B C36B H36B 120.0 . .
C36B C37B C38B 120.0 . .
C36B C37B H37B 120.0 . .
C38B C37B H37B 120.0 . .
C39B C38B C37B 120.0 . .
C39B C38B H38B 120.0 . .
C37B C38B H38B 120.0 . .
C38B C39B C23B 120.0 . .
C38B C39B H39B 120.0 . .
C23B C39B H39B 120.0 . .
C24 C40 C41 120.7(3) . .
C24 C40 H40 121(3) . .
C41 C40 H40 118(3) . .
C42 C41 C40 119.7(4) . .
C42 C41 H41 127(3) . .
C40 C41 H41 114(3) . .
C43 C42 C41 120.1(3) . .
C43 C42 H42 117(3) . .
C41 C42 H42 123(3) . .
C42 C43 C44 120.0(3) . .
C42 C43 H43 116(2) . .
C44 C43 H43 122(2) . .
C43 C44 C24 120.5(4) . .
C43 C44 H44 122(2) . .
C24 C44 H44 118(2) . .
C50 Cr1 C50 180.0(2) . 2_666
C50 Cr1 C48 69.46(17) . 2_666
C50 Cr1 C48 110.54(17) 2_666 2_666
C50 Cr1 C48 110.54(17) . .
C50 Cr1 C48 69.46(17) 2_666 .
C48 Cr1 C48 180.000(1) 2_666 .
C50 Cr1 C47 81.81(17) . 2_666
C50 Cr1 C47 98.19(17) 2_666 2_666
C48 Cr1 C47 37.91(18) 2_666 2_666
C48 Cr1 C47 142.09(18) . 2_666
C50 Cr1 C47 98.19(17) . .
C50 Cr1 C47 81.81(17) 2_666 .
C48 Cr1 C47 142.09(18) 2_666 .
C48 Cr1 C47 37.91(18) . .
C47 Cr1 C47 180.000(1) 2_666 .
C50 Cr1 C46 111.19(19) . .
C50 Cr1 C46 68.82(19) 2_666 .
C48 Cr1 C46 111.18(18) 2_666 .
C48 Cr1 C46 68.82(18) . .
C47 Cr1 C46 141.78(16) 2_666 .
C47 Cr1 C46 38.22(16) . .
C50 Cr1 C46 68.82(19) . 2_666
C50 Cr1 C46 111.18(19) 2_666 2_666
C48 Cr1 C46 68.82(18) 2_666 2_666
C48 Cr1 C46 111.18(18) . 2_666
C47 Cr1 C46 38.22(16) 2_666 2_666
C47 Cr1 C46 141.78(16) . 2_666
C46 Cr1 C46 180.0(2) . 2_666
C50 Cr1 C49 38.57(19) . 2_666
C50 Cr1 C49 141.43(19) 2_666 2_666
C48 Cr1 C49 38.73(17) 2_666 2_666
C48 Cr1 C49 141.27(17) . 2_666
C47 Cr1 C49 69.41(18) 2_666 2_666
C47 Cr1 C49 110.59(18) . 2_666
C46 Cr1 C49 97.94(19) . 2_666
C46 Cr1 C49 82.06(18) 2_666 2_666
C50 Cr1 C49 141.43(19) . .
C50 Cr1 C49 38.57(19) 2_666 .
C48 Cr1 C49 141.27(17) 2_666 .
C48 Cr1 C49 38.73(17) . .
C47 Cr1 C49 110.59(18) 2_666 .
C47 Cr1 C49 69.41(18) . .
C46 Cr1 C49 82.06(18) . .
C46 Cr1 C49 97.94(19) 2_666 .
C49 Cr1 C49 180.0(2) 2_666 .
C50 Cr1 C45 37.6(2) . .
C50 Cr1 C45 142.4(2) 2_666 .
C48 Cr1 C45 82.03(17) 2_666 .
C48 Cr1 C45 97.97(17) . .
C47 Cr1 C45 69.60(16) 2_666 .
C47 Cr1 C45 110.40(16) . .
C46 Cr1 C45 141.28(16) . .
C46 Cr1 C45 38.72(16) 2_666 .
C49 Cr1 C45 69.19(19) 2_666 .
C49 Cr1 C45 110.81(19) . .
C50 Cr1 C45 142.4(2) . 2_666
C50 Cr1 C45 37.6(2) 2_666 2_666
C48 Cr1 C45 97.97(17) 2_666 2_666
C48 Cr1 C45 82.03(17) . 2_666
C47 Cr1 C45 110.40(16) 2_666 2_666
C47 Cr1 C45 69.60(16) . 2_666
C46 Cr1 C45 38.72(16) . 2_666
C46 Cr1 C45 141.28(16) 2_666 2_666
C49 Cr1 C45 110.81(19) 2_666 2_666
C49 Cr1 C45 69.19(19) . 2_666
C45 Cr1 C45 180.00(5) . 2_666
C50 C45 C46 119.3(4) . 2_666
C50 C45 Cr1 70.8(3) . .
C46 C45 Cr1 70.5(2) 2_666 .
C50 C45 H45 114(3) . .
C46 C45 H45 126(3) 2_666 .
Cr1 C45 H45 128(3) . .
C47 C46 C45 120.0(5) . 2_666
C47 C46 Cr1 70.7(3) . .
C45 C46 Cr1 70.8(3) 2_666 .
C47 C46 H46 120(3) . .
C45 C46 H46 120(3) 2_666 .
Cr1 C46 H46 129(3) . .
C48 C47 C46 120.2(4) . .
C48 C47 Cr1 71.0(2) . .
C46 C47 Cr1 71.1(2) . .
C48 C47 H47 118(3) . .
C46 C47 H47 121(3) . .
Cr1 C47 H47 123(3) . .
C47 C48 C49 120.5(4) . .
C47 C48 Cr1 71.1(2) . .
C49 C48 Cr1 70.9(2) . .
C47 C48 H48 122(4) . .
C49 C48 H48 118(4) . .
Cr1 C48 H48 129(4) . .
C50 C49 C48 118.4(5) 2_666 .
C50 C49 Cr1 70.3(3) 2_666 .
C48 C49 Cr1 70.3(2) . .
C50 C49 H49 128(3) 2_666 .
C48 C49 H49 113(3) . .
Cr1 C49 H49 120(3) . .
C45 C50 C49 121.6(4) . 2_666
C45 C50 Cr1 71.7(2) . .
C49 C50 Cr1 71.2(2) 2_666 .
C45 C50 H50 113(4) . .
C49 C50 H50 125(4) 2_666 .
Cr1 C50 H50 130(3) . .
C58 Cr2 C57 38.94(11) . .
C58 Cr2 C62 69.81(13) . .
C57 Cr2 C62 38.22(11) . .
C58 Cr2 C59 38.16(10) . .
C57 Cr2 C59 69.53(12) . .
C62 Cr2 C59 82.27(13) . .
C58 Cr2 C55 98.63(14) . .
C57 Cr2 C55 112.47(14) . .
C62 Cr2 C55 143.40(13) . .
C59 Cr2 C55 110.48(13) . .
C58 Cr2 C51 142.53(12) . .
C57 Cr2 C51 178.22(14) . .
C62 Cr2 C51 140.05(14) . .
C59 Cr2 C51 111.28(12) . .
C55 Cr2 C51 68.86(12) . .
C58 Cr2 C54 110.38(13) . .
C57 Cr2 C54 98.42(13) . .
C62 Cr2 C54 111.77(13) . .
C59 Cr2 C54 140.74(12) . .
C55 Cr2 C54 38.02(10) . .
C51 Cr2 C54 81.93(12) . .
C58 Cr2 C60 69.23(13) . .
C57 Cr2 C60 81.74(13) . .
C62 Cr2 C60 68.87(12) . .
C59 Cr2 C60 38.55(10) . .
C55 Cr2 C60 141.15(12) . .
C51 Cr2 C60 97.93(12) . .
C54 Cr2 C60 179.14(12) . .
C58 Cr2 C52 178.99(13) . .
C57 Cr2 C52 140.06(12) . .
C62 Cr2 C52 109.39(13) . .
C59 Cr2 C52 142.63(12) . .
C55 Cr2 C52 81.65(12) . .
C51 Cr2 C52 38.47(9) . .
C54 Cr2 C52 69.26(11) . .
C60 Cr2 C52 111.14(12) . .
C58 Cr2 C53 140.86(12) . .
C57 Cr2 C53 109.75(12) . .
C62 Cr2 C53 97.58(12) . .
C59 Cr2 C53 178.99(12) . .
C55 Cr2 C53 69.05(11) . .
C51 Cr2 C53 69.47(11) . .
C54 Cr2 C53 38.41(10) . .
C60 Cr2 C53 142.31(12) . .
C52 Cr2 C53 38.36(9) . .
C58 Cr2 C56 111.82(13) . .
C57 Cr2 C56 143.92(14) . .
C62 Cr2 C56 177.80(14) . .
C59 Cr2 C56 98.14(12) . .
C55 Cr2 C56 38.41(10) . .
C51 Cr2 C56 37.82(10) . .
C54 Cr2 C56 69.25(11) . .
C60 Cr2 C56 110.13(12) . .
C52 Cr2 C56 69.00(11) . .
C53 Cr2 C56 82.05(12) . .
C58 Cr2 C61 82.28(14) . .
C57 Cr2 C61 69.10(14) . .
C62 Cr2 C61 38.23(11) . .
C59 Cr2 C61 69.39(12) . .
C55 Cr2 C61 178.34(13) . .
C51 Cr2 C61 109.58(13) . .
C54 Cr2 C61 142.90(12) . .
C60 Cr2 C61 37.93(10) . .
C52 Cr2 C61 97.46(13) . .
C53 Cr2 C61 111.10(12) . .
C56 Cr2 C61 139.94(13) . .
C56 C51 C52 120.4(3) . .
C56 C51 Cr2 71.44(14) . .
C52 C51 Cr2 70.91(13) . .
C56 C51 H51 125(3) . .
C52 C51 H51 114(3) . .
Cr2 C51 H51 131(3) . .
C53 C52 C51 119.9(3) . .
C53 C52 Cr2 70.90(13) . .
C51 C52 Cr2 70.62(13) . .
C53 C52 H52 120(2) . .
C51 C52 H52 120(2) . .
Cr2 C52 H52 129(2) . .
C52 C53 C54 119.4(3) . .
C52 C53 Cr2 70.74(13) . .
C54 C53 Cr2 70.61(14) . .
C52 C53 H53 129(3) . .
C54 C53 H53 112(3) . .
Cr2 C53 H53 133(3) . .
C55 C54 C53 120.0(3) . .
C55 C54 Cr2 70.87(15) . .
C53 C54 Cr2 70.97(14) . .
C55 C54 H54 114(2) . .
C53 C54 H54 126(2) . .
Cr2 C54 H54 128(2) . .
C54 C55 C56 120.7(3) . .
C54 C55 Cr2 71.10(15) . .
C56 C55 Cr2 71.19(15) . .
C54 C55 H55 118(3) . .
C56 C55 H55 121(3) . .
Cr2 C55 H55 123(3) . .
C51 C56 C55 119.5(3) . .
C51 C56 Cr2 70.75(14) . .
C55 C56 Cr2 70.39(15) . .
C51 C56 H56 126(3) . .
C55 C56 H56 114(3) . .
Cr2 C56 H56 125(3) . .
C62 C57 C58 120.0(3) . .
C62 C57 Cr2 70.93(15) . .
C58 C57 Cr2 70.50(14) . .
C62 C57 H57 106(4) . .
C58 C57 H57 133(4) . .
Cr2 C57 H57 135(4) . .
C59 C58 C57 119.6(3) . .
C59 C58 Cr2 71.12(14) . .
C57 C58 Cr2 70.55(14) . .
C59 C58 H58 121(4) . .
C57 C58 H58 119(4) . .
Cr2 C58 H58 127(3) . .
C58 C59 C60 119.9(3) . .
C58 C59 Cr2 70.72(14) . .
C60 C59 Cr2 71.19(14) . .
C58 C59 H59 113(3) . .
C60 C59 H59 127(3) . .
Cr2 C59 H59 128(3) . .
C61 C60 C59 120.7(3) . .
C61 C60 Cr2 71.49(15) . .
C59 C60 Cr2 70.26(15) . .
C61 C60 H60 125(3) . .
C59 C60 H60 114(3) . .
Cr2 C60 H60 125(3) . .
C60 C61 C62 119.2(3) . .
C60 C61 Cr2 70.58(15) . .
C62 C61 Cr2 69.84(15) . .
C60 C61 H61 121(3) . .
C62 C61 H61 120(3) . .
Cr2 C61 H61 130(3) . .
C57 C62 C61 120.6(3) . .
C57 C62 Cr2 70.85(15) . .
C61 C62 Cr2 71.93(15) . .
C57 C62 H62 119(3) . .
C61 C62 H62 120(3) . .
Cr2 C62 H62 124(3) . .
C64 C63 C68 120.0 . .
C64 C63 Cl1 120.30(11) . .
C68 C63 Cl1 119.69(11) . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C66 120.0 . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C68 C67 C66 120.0 . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C67 C68 C63 120.0 . .
C67 C68 Cl2 117.94(11) . .
C63 C68 Cl2 122.06(11) . .
C74A C69A C70A 119.76(17) . .
C74A C69A Cl3A 122.73(17) . .
C70A C69A Cl3A 117.5 . .
C71A C70A C69A 119.7(2) . .
C71A C70A H70A 120.1 . .
C69A C70A H70A 120.1 . .
C72A C71A C70A 120.5(4) . .
C72A C71A H71A 119.7 . .
C70A C71A H71A 119.7 . .
C73A C72A C71A 119.6(5) . .
C73A C72A H72A 120.2 . .
C71A C72A H72A 120.2 . .
C72A C73A C74A 120.3(4) . .
C72A C73A H73A 119.9 . .
C74A C73A H73A 119.9 . .
C69A C74A C73A 120.0(4) . .
C69A C74A Cl4A 120.9(3) . .
C73A C74A Cl4A 119.1(3) . .
C70B C69B C74B 120.0(5) . .
C70B C69B Cl3B 121.7(5) . .
C74B C69B Cl3B 118.3(4) . .
C71B C70B C69B 119.0(5) . .
C71B C70B H70B 120.5 . .
C69B C70B H70B 120.5 . .
C72B C71B C70B 121.0(6) . .
C72B C71B H71B 119.5 . .
C70B C71B H71B 119.5 . .
C73B C72B C71B 119.6(6) . .
C73B C72B H72B 120.2 . .
C71B C72B H72B 120.2 . .
C72B C73B C74B 119.6(6) . .
C72B C73B H73B 120.2 . .
C74B C73B H73B 120.2 . .
C73B C74B C69B 120.4(5) . .
C73B C74B Cl4B 120.4(5) . .
C69B C74B Cl4B 119.2(4) . .
C80 C75 C76 118.0(3) . .
C80 C75 Cl5 125.0(3) . .
C76 C75 Cl5 117.1(3) . .
C77 C76 C75 120.6(4) . .
C77 C76 H76 119.7 . .
C75 C76 H76 119.7 . .
C76 C77 C78 121.5(4) . .
C76 C77 H77 119.3 . .
C78 C77 H77 119.3 . .
C77 C78 C79 118.5(4) . .
C77 C78 H78 120.8 . .
C79 C78 H78 120.8 . .
C78 C79 C80 120.3(4) . .
C78 C79 H79 119.9 . .
C80 C79 H79 119.9 . .
C75 C80 C79 121.0(3) . .
C75 C80 Cl6 121.6(3) . .
C79 C80 Cl6 117.4(3) . .
C92 Cr3 C87 38.20(14) . .
C92 Cr3 C88 69.7(2) . .
C87 Cr3 C88 38.90(14) . .
C92 Cr3 C89 82.3(2) . .
C87 Cr3 C89 69.5(2) . .
C88 Cr3 C89 38.05(14) . .
C92 Cr3 C82 110.4(2) . .
C87 Cr3 C82 140.9(3) . .
C88 Cr3 C82 179.3(3) . .
C89 Cr3 C82 142.6(3) . .
C92 Cr3 C81 141.3(3) . .
C87 Cr3 C81 179.5(3) . .
C88 Cr3 C81 141.5(3) . .
C89 Cr3 C81 110.7(3) . .
C82 Cr3 C81 38.77(14) . .
C92 Cr3 C83 97.9(2) . .
C87 Cr3 C83 109.9(3) . .
C88 Cr3 C83 140.8(3) . .
C89 Cr3 C83 178.7(3) . .
C82 Cr3 C83 38.52(14) . .
C81 Cr3 C83 69.95(19) . .
C92 Cr3 C90 69.3(2) . .
C87 Cr3 C90 82.1(2) . .
C88 Cr3 C90 69.3(2) . .
C89 Cr3 C90 38.54(14) . .
C82 Cr3 C90 111.4(3) . .
C81 Cr3 C90 97.8(3) . .
C83 Cr3 C90 142.7(3) . .
C92 Cr3 C84 111.6(3) . .
C87 Cr3 C84 98.1(3) . .
C88 Cr3 C84 110.0(3) . .
C89 Cr3 C84 140.2(3) . .
C82 Cr3 C84 69.3(2) . .
C81 Cr3 C84 82.1(2) . .
C83 Cr3 C84 38.48(14) . .
C90 Cr3 C84 178.6(3) . .
C92 Cr3 C85 142.9(3) . .
C87 Cr3 C85 111.8(3) . .
C88 Cr3 C85 98.1(2) . .
C89 Cr3 C85 110.2(3) . .
C82 Cr3 C85 81.4(2) . .
C81 Cr3 C85 68.6(2) . .
C83 Cr3 C85 68.9(2) . .
C90 Cr3 C85 140.9(3) . .
C84 Cr3 C85 37.85(14) . .
C92 Cr3 C86 178.8(3) . .
C87 Cr3 C86 142.9(3) . .
C88 Cr3 C86 110.9(3) . .
C89 Cr3 C86 97.6(2) . .
C82 Cr3 C86 69.0(2) . .
C81 Cr3 C86 37.62(14) . .
C83 Cr3 C86 82.2(2) . .
C90 Cr3 C86 109.9(3) . .
C84 Cr3 C86 69.2(2) . .
C85 Cr3 C86 38.29(14) . .
C92 Cr3 C91 38.17(14) . .
C87 Cr3 C91 68.8(2) . .
C88 Cr3 C91 81.7(2) . .
C89 Cr3 C91 69.0(2) . .
C82 Cr3 C91 98.8(2) . .
C81 Cr3 C91 110.8(3) . .
C83 Cr3 C91 112.0(2) . .
C90 Cr3 C91 37.95(14) . .
C84 Cr3 C91 143.3(3) . .
C85 Cr3 C91 178.8(3) . .
C86 Cr3 C91 140.7(3) . .
C86 C81 C82 120.1(4) . .
C86 C81 Cr3 71.8(2) . .
C82 C81 Cr3 70.5(2) . .
C86 C81 H81 120.0 . .
C82 C81 H81 120.0 . .
Cr3 C81 H81 130.3 . .
C83 C82 C81 120.2(4) . .
C83 C82 Cr3 71.0(2) . .
C81 C82 Cr3 70.7(2) . .
C83 C82 H82 119.9 . .
C81 C82 H82 119.9 . .
Cr3 C82 H82 131.2 . .
C82 C83 C84 119.1(4) . .
C82 C83 Cr3 70.5(2) . .
C84 C83 Cr3 70.8(2) . .
C82 C83 H83 120.4 . .
C84 C83 H83 120.4 . .
Cr3 C83 H83 130.8 . .
C85 C84 C83 119.8(4) . .
C85 C84 Cr3 71.1(2) . .
C83 C84 Cr3 70.7(2) . .
C85 C84 H84 120.1 . .
C83 C84 H84 120.1 . .
Cr3 C84 H84 130.7 . .
C84 C85 C86 121.3(4) . .
C84 C85 Cr3 71.0(2) . .
C86 C85 Cr3 71.3(2) . .
C84 C85 H85 119.4 . .
C86 C85 H85 119.4 . .
Cr3 C85 H85 131.2 . .
C81 C86 C85 119.5(4) . .
C81 C86 Cr3 70.6(2) . .
C85 C86 Cr3 70.4(2) . .
C81 C86 H86 120.3 . .
C85 C86 H86 120.3 . .
Cr3 C86 H86 131.5 . .
C92 C87 C88 120.1(4) . .
C92 C87 Cr3 70.8(2) . .
C88 C87 Cr3 70.8(2) . .
C92 C87 H87 120.0 . .
C88 C87 H87 120.0 . .
Cr3 C87 H87 131.2 . .
C89 C88 C87 119.6(4) . .
C89 C88 Cr3 71.0(2) . .
C87 C88 Cr3 70.3(2) . .
C89 C88 H88 120.2 . .
C87 C88 H88 120.2 . .
Cr3 C88 H88 131.1 . .
C88 C89 C90 120.3(4) . .
C88 C89 Cr3 70.9(2) . .
C90 C89 Cr3 71.0(2) . .
C88 C89 H89 119.9 . .
C90 C89 H89 119.9 . .
Cr3 C89 H89 130.9 . .
C91 C90 C89 119.8(4) . .
C91 C90 Cr3 71.7(2) . .
C89 C90 Cr3 70.4(2) . .
C91 C90 H90 120.1 . .
C89 C90 H90 120.1 . .
Cr3 C90 H90 130.3 . .
C90 C91 C92 120.0(4) . .
C90 C91 Cr3 70.3(2) . .
C92 C91 Cr3 69.5(2) . .
C90 C91 H91 120.0 . .
C92 C91 H91 120.0 . .
Cr3 C91 H91 133.4 . .
C87 C92 C91 120.3(4) . .
C87 C92 Cr3 71.0(2) . .
C91 C92 Cr3 72.3(2) . .
C87 C92 H92 119.9 . .
C91 C92 H92 119.9 . .
Cr3 C92 H92 129.2 . .
C94 C93 C98 117.8(4) . .
C94 C93 Cl7 118.6(4) . .
C98 C93 Cl7 123.1(4) . .
C95 C94 C93 120.7(5) . .
C95 C94 H94 119.6 . .
C93 C94 H94 119.6 . .
C94 C95 C96 120.9(5) . .
C94 C95 H95 119.6 . .
C96 C95 H95 119.6 . .
C97 C96 C95 118.4(5) . .
C97 C96 H96 120.8 . .
C95 C96 H96 120.8 . .
C96 C97 C98 121.0(5) . .
C96 C97 H97 119.5 . .
C98 C97 H97 119.5 . .
C97 C98 C93 119.6(5) . .
C97 C98 Cl8 116.0(5) . .
C93 C98 Cl8 123.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N11 C11N 1.157(5) .
N12 C12N 1.146(4) .
C11N C101 1.471(5) .
C12N C102 1.482(4) .
C101 C103 1.541(5) .
C101 C104 1.557(5) .
C101 C102 1.611(5) .
C102 C105 1.548(5) .
C102 C106 1.553(5) .
C103 C108 1.358(5) .
C103 C107 1.441(5) .
C104 C110 1.382(5) .
C104 C109 1.432(4) .
C105 C112 1.373(5) .
C105 C111 1.433(5) .
C106 C114 1.382(5) .
C106 C113 1.418(5) .
C107 C115 1.401(5) .
C107 C109 1.449(6) .
C108 C116 1.458(5) .
C108 C112 1.491(5) .
C109 C122 1.394(5) .
C110 C121 1.448(4) .
C110 C114 1.469(4) .
C111 C118 1.410(5) .
C111 C113 1.443(5) .
C112 C117 1.447(5) .
C113 C119 1.430(5) .
C114 C120 1.448(5) .
C115 C123 1.432(6) .
C115 C132 1.463(6) .
C116 C123 1.399(6) .
C116 C124 1.444(6) .
C117 C125 1.379(6) .
C117 C124 1.461(5) .
C118 C125 1.445(5) .
C118 C126 1.453(5) .
C119 C127 1.474(4) .
C119 C128 1.474(4) .
C119 Co 2.283(3) .
C120 C128 1.391(5) .
C120 C129 1.445(4) .
C121 C130 1.408(5) .
C121 C129 1.439(5) .
C122 C130 1.426(6) .
C122 C131 1.460(5) .
C123 C133 1.456(6) .
C124 C134 1.413(6) .
C125 C135 1.458(5) .
C126 C127 1.377(5) .
C126 C136 1.449(5) .
C127 C137 1.447(5) .
C128 C138 1.452(4) .
C129 C139 1.402(5) .
C130 C140 1.470(5) .
C131 C132 1.387(6) .
C131 C141 1.441(6) .
C132 C142 1.445(5) .
C133 C143 1.378(6) .
C133 C142 1.450(6) .
C134 C144 1.425(7) .
C134 C143 1.456(6) .
C135 C144 1.416(5) .
C135 C136 1.437(6) .
C136 C145 1.397(6) .
C137 C146 1.391(5) .
C137 C138 1.453(5) .
C138 C147 1.409(4) .
C139 C147 1.434(5) .
C139 C148 1.458(5) .
C140 C148 1.378(6) .
C140 C141 1.459(6) .
C141 C149 1.400(5) .
C142 C150 1.406(6) .
C143 C152 1.465(7) .
C144 C153 1.457(6) .
C145 C146 1.443(6) .
C145 C154 1.454(5) .
C146 C155 1.457(5) .
C147 C156 1.462(5) .
C148 C157 1.446(5) .
C149 C150 1.441(6) .
C149 C158 1.451(6) .
C150 C151 1.449(6) .
C151 C152 1.385(6) .
C151 C160 1.446(7) .
C152 C153 1.453(6) .
C153 C154 1.392(6) .
C154 C159 1.447(6) .
C155 C156 1.386(6) .
C155 C159 1.453(6) .
C156 C157 1.463(5) .
C157 C158 1.395(6) .
C158 C160 1.449(6) .
C159 C160 1.398(5) .
N21 C21N 1.141(6) .
N22 C22N 1.152(5) .
C21N C201 1.493(6) .
C22N C202 1.496(5) .
C201 C203 1.547(5) .
C201 C204 1.550(5) .
C201 C202 1.605(6) .
C202 C206 1.546(5) .
C202 C205 1.547(5) .
C203 C208 1.363(5) .
C203 C207 1.446(5) .
C204 C210 1.359(5) .
C204 C209 1.431(5) .
C205 C212 1.369(5) .
C205 C211 1.439(6) .
C206 C214 1.364(5) .
C206 C213 1.443(6) .
C207 C215 1.393(5) .
C207 C209 1.432(5) .
C208 C216 1.454(5) .
C208 C212 1.476(5) .
C209 C222 1.393(5) .
C210 C221 1.457(5) .
C210 C214 1.475(6) .
C211 C218 1.410(6) .
C211 C213 1.442(5) .
C212 C217 1.440(5) .
C213 C219 1.401(6) .
C214 C220 1.455(6) .
C215 C223 1.437(5) .
C215 C232 1.441(5) .
C216 C223 1.393(5) .
C216 C224 1.415(5) .
C217 C225 1.398(6) .
C217 C224 1.453(5) .
C218 C225 1.437(5) .
C218 C226 1.438(6) .
C219 C228 1.428(5) .
C219 C227 1.449(6) .
C220 C228 1.389(6) .
C220 C229 1.458(5) .
C221 C230 1.391(5) .
C221 C229 1.445(6) .
C222 C230 1.440(6) .
C222 C231 1.460(5) .
C223 C233 1.444(5) .
C224 C234 1.404(5) .
C225 C235 1.463(6) .
C226 C227 1.402(6) .
C226 C236 1.452(6) .
C227 C237 1.450(6) .
C228 C238 1.454(6) .
C229 C239 1.391(6) .
C230 C240 1.458(6) .
C231 C232 1.406(5) .
C231 C241 1.440(6) .
C232 C242 1.447(5) .
C233 C243 1.402(5) .
C233 C242 1.446(5) .
C234 C244 1.442(6) .
C234 C243 1.458(5) .
C235 C244 1.397(6) .
C235 C236 1.459(6) .
C236 C245 1.406(6) .
C237 C246 1.392(6) .
C237 C238 1.462(6) .
C238 C247 1.395(6) .
C239 C247 1.431(6) .
C239 C248 1.456(5) .
C240 C248 1.399(6) .
C240 C241 1.451(5) .
C241 C249 1.404(5) .
C242 C250 1.412(6) .
C243 C252 1.429(6) .
C244 C253 1.458(6) .
C245 C246 1.436(6) .
C245 C254 1.454(6) .
C246 C255 1.471(6) .
C247 C256 1.459(6) .
C248 C257 1.429(6) .
C249 C258 1.445(6) .
C249 C250 1.449(5) .
C250 C251 1.435(5) .
C251 C252 1.399(5) .
C251 C260 1.465(5) .
C252 C253 1.452(6) .
C253 C254 1.397(6) .
C254 C259 1.453(6) .
C255 C256 1.377(6) .
C255 C259 1.461(5) .
C256 C257 1.463(6) .
C257 C258 1.405(5) .
C258 C260 1.457(5) .
C259 C260 1.375(6) .
Co N3 1.967(3) .
Co N1 1.978(3) .
Co N4 1.980(3) .
Co N2 1.994(3) .
N1 C2 1.375(4) .
N1 C1 1.387(4) .
N2 C3 1.377(4) .
N2 C4 1.378(4) .
N3 C6 1.376(4) .
N3 C5 1.379(4) .
N4 C7 1.372(4) .
N4 C8 1.384(4) .
C1 C12 1.384(5) .
C1 C13 1.444(4) .
C2 C9 1.384(4) .
C2 C14 1.440(4) .
C3 C9 1.390(4) .
C3 C15 1.439(4) .
C4 C10 1.384(4) .
C4 C16 1.437(4) .
C5 C10 1.381(4) .
C5 C17 1.452(4) .
C6 C11 1.385(5) .
C6 C18 1.444(4) .
C7 C11 1.388(5) .
C7 C19 1.441(5) .
C8 C12 1.397(4) .
C8 C20 1.431(5) .
C9 C21 1.501(4) .
C10 C22 1.495(4) .
C11 C23B 1.497(8) .
C11 C23A 1.522(6) .
C12 C24 1.497(4) .
C13 C14 1.344(5) .
C13 H13 0.96(4) .
C14 H14 0.95(4) .
C15 C16 1.354(5) .
C15 H15 1.01(4) .
C16 H16 0.97(4) .
C17 C18 1.348(5) .
C17 H17 0.99(4) .
C18 H18 1.00(4) .
C19 C20 1.342(5) .
C19 H19 1.07(5) .
C20 H20 0.89(5) .
C21 C25 1.375(6) .
C21 C29 1.398(5) .
C22 C34 1.392(5) .
C22 C30 1.395(5) .
C24 C40 1.392(5) .
C24 C44 1.402(5) .
C25 C26 1.409(7) .
C25 H25 1.01(5) .
C26 C27 1.403(8) .
C26 H26 1.02(6) .
C27 C28 1.356(8) .
C27 H27 1.02(6) .
C28 C29 1.390(5) .
C28 H28 1.02(5) .
C29 H29 1.02(5) .
C30 C31 1.400(6) .
C30 H30 1.04(5) .
C31 C32 1.371(8) .
C31 H31 1.05(5) .
C32 C33 1.383(8) .
C32 H32 0.87(6) .
C33 C34 1.398(6) .
C33 H33 1.07(6) .
C34 H34 0.93(5) .
C23A C35A 1.3900 .
C23A C39A 1.3900 .
C35A C36A 1.3900 .
C35A H35A 0.9500 .
C36A C37A 1.3900 .
C36A H36A 0.9500 .
C37A C38A 1.3900 .
C37A H37A 0.9500 .
C38A C39A 1.3900 .
C38A H38A 0.9500 .
C39A H39A 0.9500 .
C23B C35B 1.3900 .
C23B C39B 1.3900 .
C35B C36B 1.3900 .
C35B H35B 0.9500 .
C36B C37B 1.3900 .
C36B H36B 0.9500 .
C37B C38B 1.3900 .
C37B H37B 0.9500 .
C38B C39B 1.3900 .
C38B H38B 0.9500 .
C39B H39B 0.9500 .
C40 C41 1.402(5) .
C40 H40 0.94(4) .
C41 C42 1.394(6) .
C41 H41 0.92(5) .
C42 C43 1.389(6) .
C42 H42 1.01(5) .
C43 C44 1.396(5) .
C43 H43 1.17(5) .
C44 H44 0.99(5) .
Cr1 C50 2.145(4) .
Cr1 C50 2.145(4) 2_666
Cr1 C48 2.149(4) 2_666
Cr1 C48 2.149(4) .
Cr1 C47 2.149(4) 2_666
Cr1 C47 2.149(4) .
Cr1 C46 2.154(5) .
Cr1 C46 2.154(5) 2_666
Cr1 C49 2.157(4) 2_666
Cr1 C49 2.157(4) .
Cr1 C45 2.157(4) .
Cr1 C45 2.157(4) 2_666
C45 C50 1.385(7) .
C45 C46 1.429(6) 2_666
C45 H45 0.98(5) .
C46 C47 1.409(6) .
C46 C45 1.429(6) 2_666
C46 H46 1.01(5) .
C47 C48 1.396(7) .
C47 H47 0.91(5) .
C48 C49 1.428(6) .
C48 H48 0.85(5) .
C49 C50 1.421(7) 2_666
C49 H49 1.04(6) .
C50 C49 1.421(7) 2_666
C50 H50 0.92(6) .
Cr2 C58 2.141(2) .
Cr2 C57 2.142(3) .
Cr2 C62 2.143(3) .
Cr2 C59 2.147(2) .
Cr2 C55 2.153(3) .
Cr2 C51 2.155(2) .
Cr2 C54 2.156(3) .
Cr2 C60 2.159(3) .
Cr2 C52 2.159(2) .
Cr2 C53 2.161(2) .
Cr2 C56 2.164(3) .
Cr2 C61 2.171(3) .
C51 C56 1.400(4) .
C51 C52 1.421(3) .
C51 H51 0.96(5) .
C52 C53 1.419(3) .
C52 H52 1.04(4) .
C53 C54 1.420(3) .
C53 H53 0.93(4) .
C54 C55 1.404(3) .
C54 H54 1.03(5) .
C55 C56 1.420(4) .
C55 H55 0.91(4) .
C56 H56 0.96(4) .
C57 C62 1.403(4) .
C57 C58 1.428(4) .
C57 H57 0.83(6) .
C58 C59 1.402(4) .
C58 H58 0.89(5) .
C59 C60 1.421(4) .
C59 H59 0.88(4) .
C60 C61 1.407(4) .
C60 H60 0.93(5) .
C61 C62 1.413(4) .
C61 H61 1.00(5) .
C62 H62 0.97(5) .
Cl1 C63 1.686(2) .
Cl2 C68 1.721(2) .
C63 C64 1.3900 .
C63 C68 1.3900 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 C67 1.3900 .
C66 H66 0.9500 .
C67 C68 1.3900 .
C67 H67 0.9500 .
Cl3A C69A 1.6996 .
Cl4A C74A 1.721(4) .
C69A C74A 1.384(4) .
C69A C70A 1.3984 .
C70A C71A 1.387(4) .
C70A H70A 0.9500 .
C71A C72A 1.387(4) .
C71A H71A 0.9500 .
C72A C73A 1.386(5) .
C72A H72A 0.9500 .
C73A C74A 1.395(4) .
C73A H73A 0.9500 .
Cl3B C69B 1.687(4) .
Cl4B C74B 1.717(4) .
C69B C70B 1.390(4) .
C69B C74B 1.394(4) .
C70B C71B 1.388(5) .
C70B H70B 0.9500 .
C71B C72B 1.388(5) .
C71B H71B 0.9500 .
C72B C73B 1.387(5) .
C72B H72B 0.9500 .
C73B C74B 1.388(5) .
C73B H73B 0.9500 .
Cl5 C75 1.693(3) .
Cl6 C80 1.712(4) .
C75 C80 1.391(4) .
C75 C76 1.391(4) .
C76 C77 1.377(4) .
C76 H76 0.9500 .
C77 C78 1.382(4) .
C77 H77 0.9500 .
C78 C79 1.384(4) .
C78 H78 0.9500 .
C79 C80 1.396(4) .
C79 H79 0.9500 .
Cr3 C92 2.137(4) .
Cr3 C87 2.140(4) .
Cr3 C88 2.147(4) .
Cr3 C89 2.149(4) .
Cr3 C82 2.150(4) .
Cr3 C81 2.153(4) .
Cr3 C83 2.156(4) .
Cr3 C90 2.157(4) .
Cr3 C84 2.157(4) .
Cr3 C85 2.157(4) .
Cr3 C86 2.169(4) .
Cr3 C91 2.175(4) .
C81 C86 1.394(5) .
C81 C82 1.429(5) .
C81 H81 0.9500 .
C82 C83 1.420(5) .
C82 H82 0.9500 .
C83 C84 1.421(5) .
C83 H83 0.9500 .
C84 C85 1.399(5) .
C84 H84 0.9500 .
C85 C86 1.419(5) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 C92 1.400(5) .
C87 C88 1.428(5) .
C87 H87 0.9500 .
C88 C89 1.400(5) .
C88 H88 0.9500 .
C89 C90 1.421(5) .
C89 H89 0.9500 .
C90 C91 1.408(5) .
C90 H90 0.9500 .
C91 C92 1.410(5) .
C91 H91 0.9500 .
C92 H92 0.9500 .
Cl7 C93 1.687(4) .
Cl8 C98 1.714(4) .
C93 C94 1.396(4) .
C93 C98 1.399(4) .
C94 C95 1.384(5) .
C94 H94 0.9500 .
C95 C96 1.390(5) .
C95 H95 0.9500 .
C96 C97 1.384(5) .
C96 H96 0.9500 .
C97 C98 1.397(5) .
C97 H97 0.9500 .
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
C52 H52 N11 1.04(4) 2.85(4) 3.264(3) 104(3) 2_665
C53 H53 N11 0.93(4) 2.88(4) 3.239(3) 105(3) 2_665
C54 H54 N21 1.03(5) 2.51(4) 3.249(4) 128(3) .
C55 H55 N21 0.91(4) 2.64(5) 3.260(4) 126(3) .
