#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:46:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180355 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/24/7202459.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_7202459
loop_
_publ_author_name
'Ma, Li'
'Shin, Ji-Young'
'Patrick, Brian O.'
'Dolphin, David'
_publ_section_title
;
 Metal complexes of dipyrromethenes linked by rigid spacer arms
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1531
_journal_paper_doi               10.1039/b814586e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C90 H80 Cl6 Co2 N10'
_chemical_formula_weight         1632.20
_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                90.743(3)
_cell_angle_beta                 92.110(2)
_cell_angle_gamma                102.012(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5936(9)
_cell_length_b                   18.5791(12)
_cell_length_c                   24.3507(17)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.22
_cell_volume                     6009.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.1653
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51369
_diffrn_reflns_theta_full        22.57
_diffrn_reflns_theta_max         22.57
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         15694
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1191P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2212
_reflns_number_gt                7524
_reflns_number_total             15694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814586e.txt
_cod_data_source_block           compound4a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202459
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
C1 C -0.2288(5) -0.7043(4) 0.2337(3) 0.070(2) Uani 1 1 d . . .
H1A H -0.2010 -0.7317 0.2624 0.106 Uiso 1 1 calc R . .
H1B H -0.3007 -0.7255 0.2273 0.106 Uiso 1 1 calc R . .
H1C H -0.2199 -0.6526 0.2453 0.106 Uiso 1 1 calc R . .
C2 C -0.1752(5) -0.7092(4) 0.1818(2) 0.0524(18) Uani 1 1 d . . .
C3 C -0.1768(5) -0.7730(4) 0.1485(3) 0.065(2) Uani 1 1 d . . .
H3 H -0.2125 -0.8214 0.1553 0.078 Uiso 1 1 calc R . .
C4 C -0.1185(5) -0.7521(3) 0.1055(3) 0.0542(18) Uani 1 1 d . . .
C5 C -0.0988(6) -0.7986(4) 0.0579(3) 0.094(3) Uani 1 1 d . . .
H5A H -0.1141 -0.8505 0.0679 0.141 Uiso 1 1 calc R . .
H5B H -0.0278 -0.7843 0.0488 0.141 Uiso 1 1 calc R . .
H5C H -0.1414 -0.7912 0.0261 0.141 Uiso 1 1 calc R . .
C6 C -0.0788(5) -0.6744(3) 0.1128(2) 0.0481(17) Uani 1 1 d . . .
C7 C -0.0164(5) -0.6286(3) 0.0782(2) 0.0510(18) Uani 1 1 d . . .
H7 H 0.0024 -0.6523 0.0466 0.061 Uiso 1 1 calc R . .
C8 C 0.0226(4) -0.5543(3) 0.0827(2) 0.0437(17) Uani 1 1 d . . .
C9 C 0.0921(5) -0.5118(3) 0.0483(2) 0.0448(17) Uani 1 1 d . . .
C10 C 0.1387(5) -0.5379(4) -0.0010(2) 0.059(2) Uani 1 1 d . . .
H10A H 0.1131 -0.5178 -0.0343 0.089 Uiso 1 1 calc R . .
H10B H 0.1216 -0.5918 -0.0033 0.089 Uiso 1 1 calc R . .
H10C H 0.2120 -0.5213 0.0024 0.089 Uiso 1 1 calc R . .
C11 C 0.1122(5) -0.4409(3) 0.0692(2) 0.0499(18) Uani 1 1 d . . .
C12 C 0.0529(5) -0.4413(4) 0.1161(2) 0.0531(18) Uani 1 1 d . . .
C13 C 0.0455(6) -0.3779(3) 0.1533(3) 0.079(2) Uani 1 1 d . . .
H13A H 0.0032 -0.3959 0.1840 0.119 Uiso 1 1 calc R . .
H13B H 0.0154 -0.3424 0.1327 0.119 Uiso 1 1 calc R . .
H13C H 0.1129 -0.3539 0.1675 0.119 Uiso 1 1 calc R . .
C14 C 0.1822(6) -0.3793(4) 0.0487(3) 0.062(2) Uani 1 1 d . . .
C15 C 0.2425(5) -0.3306(4) 0.0301(3) 0.0567(19) Uani 1 1 d . . .
C16 C 0.3175(5) -0.2740(3) 0.0079(3) 0.0559(19) Uani 1 1 d . . .
C17 C 0.3349(5) -0.2744(3) -0.0479(3) 0.0588(19) Uani 1 1 d . . .
H17 H 0.2950 -0.3120 -0.0708 0.071 Uiso 1 1 calc R . .
C18 C 0.4069(5) -0.2232(3) -0.0711(3) 0.060(2) Uani 1 1 d . . .
H18 H 0.4174 -0.2244 -0.1094 0.072 Uiso 1 1 calc R . .
C19 C 0.4650(5) -0.1683(3) -0.0362(2) 0.0516(18) Uani 1 1 d . . .
C20 C 0.4475(5) -0.1656(3) 0.0202(2) 0.0528(18) Uani 1 1 d . . .
C21 C 0.3738(4) -0.2192(3) 0.0425(2) 0.0526(18) Uani 1 1 d . . .
H21 H 0.3621 -0.2185 0.0807 0.063 Uiso 1 1 calc R . .
C22 C 0.5190(5) -0.1023(3) 0.0428(2) 0.0522(19) Uani 1 1 d . . .
C23 C 0.5732(5) -0.0691(3) -0.0016(3) 0.0566(19) Uani 1 1 d . . .
C24 C 0.6455(5) -0.0052(4) 0.0057(3) 0.070(2) Uani 1 1 d . . .
H24 H 0.6816 0.0171 -0.0245 0.085 Uiso 1 1 calc R . .
C25 C 0.6642(6) 0.0254(4) 0.0581(3) 0.072(2) Uani 1 1 d . . .
H25 H 0.7148 0.0689 0.0638 0.087 Uiso 1 1 calc R . .
C26 C 0.6110(5) -0.0057(3) 0.1027(3) 0.063(2) Uani 1 1 d . . .
C27 C 0.5356(5) -0.0702(3) 0.0947(2) 0.062(2) Uani 1 1 d . . .
H27 H 0.4971 -0.0912 0.1245 0.074 Uiso 1 1 calc R . .
C28 C 0.5822(5) -0.0947(4) -0.1028(3) 0.071(2) Uani 1 1 d . . .
H28A H 0.6082 -0.0410 -0.1057 0.086 Uiso 1 1 calc R . .
H28B H 0.5271 -0.1094 -0.1310 0.086 Uiso 1 1 calc R . .
C29 C 0.6638(7) -0.1334(5) -0.1146(3) 0.105(3) Uani 1 1 d . . .
H29A H 0.7180 -0.1202 -0.0863 0.157 Uiso 1 1 calc R . .
H29B H 0.6902 -0.1190 -0.1506 0.157 Uiso 1 1 calc R . .
H29C H 0.6375 -0.1867 -0.1146 0.157 Uiso 1 1 calc R . .
C30 C 0.6273(6) 0.0303(4) 0.1569(3) 0.077(2) Uani 1 1 d . . .
C31 C 0.6417(5) 0.0598(4) 0.2008(3) 0.065(2) Uani 1 1 d . . .
C32 C 0.8497(5) 0.0886(4) 0.2672(3) 0.073(2) Uani 1 1 d . . .
H32A H 0.8870 0.1286 0.2455 0.109 Uiso 1 1 calc R . .
H32B H 0.8344 0.0431 0.2449 0.109 Uiso 1 1 calc R . .
H32C H 0.8906 0.0816 0.2999 0.109 Uiso 1 1 calc R . .
C33 C 0.7529(5) 0.1080(3) 0.2846(3) 0.0500(17) Uani 1 1 d . . .
C34 C 0.6584(5) 0.0941(3) 0.2534(3) 0.0553(19) Uani 1 1 d . . .
C35 C 0.5913(5) 0.1200(3) 0.2848(3) 0.0503(17) Uani 1 1 d . . .
C36 C 0.4845(5) 0.1190(5) 0.2682(3) 0.091(3) Uani 1 1 d . . .
H36A H 0.4803 0.1332 0.2297 0.137 Uiso 1 1 calc R . .
H36B H 0.4589 0.1537 0.2916 0.137 Uiso 1 1 calc R . .
H36C H 0.4441 0.0693 0.2724 0.137 Uiso 1 1 calc R . .
C37 C 0.6456(5) 0.1485(3) 0.3350(2) 0.0425(16) Uani 1 1 d . . .
C38 C 0.6066(4) 0.1761(3) 0.3795(3) 0.0446(16) Uani 1 1 d . . .
H38 H 0.5374 0.1779 0.3756 0.053 Uiso 1 1 calc R . .
C39 C 0.6535(4) 0.2024(3) 0.4304(3) 0.0423(16) Uani 1 1 d . . .
C40 C 0.5029(5) 0.2347(4) 0.4792(3) 0.076(2) Uani 1 1 d . . .
H40A H 0.4631 0.1881 0.4919 0.114 Uiso 1 1 calc R . .
H40B H 0.4767 0.2456 0.4429 0.114 Uiso 1 1 calc R . .
H40C H 0.4985 0.2744 0.5053 0.114 Uiso 1 1 calc R . .
C41 C 0.6103(5) 0.2285(3) 0.4755(3) 0.0484(17) Uani 1 1 d . . .
C42 C 0.6861(5) 0.2481(3) 0.5155(3) 0.0516(17) Uani 1 1 d . . .
H42 H 0.6799 0.2688 0.5508 0.062 Uiso 1 1 calc R . .
C43 C 0.7740(4) 0.2318(3) 0.4945(2) 0.0385(15) Uani 1 1 d . . .
C44 C 0.8754(4) 0.2406(3) 0.5217(3) 0.0564(18) Uani 1 1 d . . .
H44A H 0.9140 0.2097 0.5024 0.085 Uiso 1 1 calc R . .
H44B H 0.8687 0.2256 0.5600 0.085 Uiso 1 1 calc R . .
H44C H 0.9105 0.2922 0.5205 0.085 Uiso 1 1 calc R . .
C45 C -0.3003(5) -0.5295(4) 0.1185(2) 0.078(2) Uani 1 1 d . . .
H45A H -0.2420 -0.5487 0.1073 0.117 Uiso 1 1 calc R . .
H45B H -0.3114 -0.4909 0.0934 0.117 Uiso 1 1 calc R . .
H45C H -0.3601 -0.5695 0.1174 0.117 Uiso 1 1 calc R . .
C46 C -0.2812(5) -0.4983(3) 0.1757(2) 0.0490(17) Uani 1 1 d . . .
C47 C -0.3439(6) -0.4631(4) 0.2049(3) 0.078(2) Uani 1 1 d . . .
H47 H -0.4068 -0.4538 0.1919 0.093 Uiso 1 1 calc R . .
C48 C -0.2997(6) -0.4444(5) 0.2549(3) 0.079(2) Uani 1 1 d . . .
C49 C -0.3396(7) -0.4046(6) 0.3021(3) 0.131(4) Uani 1 1 d . . .
H49A H -0.4122 -0.4085 0.2961 0.196 Uiso 1 1 calc R . .
H49B H -0.3055 -0.3526 0.3033 0.196 Uiso 1 1 calc R . .
H49C H -0.3265 -0.4273 0.3370 0.196 Uiso 1 1 calc R . .
C50 C -0.2079(5) -0.4680(4) 0.2555(2) 0.0530(18) Uani 1 1 d . . .
C51 C -0.1353(6) -0.4599(4) 0.2972(3) 0.0608(19) Uani 1 1 d . . .
H51 H -0.1520 -0.4369 0.3296 0.073 Uiso 1 1 calc R . .
C52 C -0.0427(5) -0.4790(3) 0.3005(2) 0.0479(17) Uani 1 1 d . . .
C53 C 0.0317(6) -0.4245(4) 0.3970(3) 0.080(2) Uani 1 1 d . . .
H53A H 0.0374 -0.4592 0.4263 0.121 Uiso 1 1 calc R . .
H53B H -0.0314 -0.4073 0.4000 0.121 Uiso 1 1 calc R . .
H53C H 0.0887 -0.3824 0.4004 0.121 Uiso 1 1 calc R . .
C54 C 0.0323(6) -0.4616(3) 0.3431(2) 0.057(2) Uani 1 1 d . . .
C55 C 0.1145(5) -0.4910(3) 0.3246(2) 0.0496(18) Uani 1 1 d . . .
C56 C 0.0869(5) -0.5246(3) 0.2720(3) 0.0474(17) Uani 1 1 d . . .
C57 C 0.1429(5) -0.5651(4) 0.2374(3) 0.069(2) Uani 1 1 d . . .
H57A H 0.1257 -0.6175 0.2459 0.103 Uiso 1 1 calc R . .
H57B H 0.2153 -0.5465 0.2444 0.103 Uiso 1 1 calc R . .
H57C H 0.1255 -0.5584 0.1987 0.103 Uiso 1 1 calc R . .
C58 C 0.2102(6) -0.4880(3) 0.3511(3) 0.0527(19) Uani 1 1 d . . .
C59 C 0.2913(5) -0.4857(3) 0.3727(3) 0.055(2) Uani 1 1 d . . .
C60 C 0.3876(4) -0.4880(3) 0.3967(2) 0.0436(17) Uani 1 1 d . . .
C61 C 0.4079(6) -0.5569(4) 0.4124(3) 0.058(2) Uani 1 1 d . . .
H61 H 0.3559 -0.5996 0.4075 0.070 Uiso 1 1 calc R . .
C62 C 0.4994(5) -0.5641(3) 0.4343(2) 0.0464(17) Uani 1 1 d . . .
H62 H 0.5124 -0.6110 0.4430 0.056 Uiso 1 1 calc R . .
C63 C 0.5735(5) -0.4996(3) 0.4436(2) 0.0399(15) Uani 1 1 d . . .
C64 C 0.5561(4) -0.4312(3) 0.4295(2) 0.0344(14) Uiso 1 1 d . . .
C65 C 0.4646(4) -0.4252(3) 0.4059(2) 0.0418(16) Uani 1 1 d . . .
H65 H 0.4534 -0.3783 0.3958 0.050 Uiso 1 1 calc R . .
C66 C 0.6491(4) -0.3796(3) 0.4442(2) 0.0332(14) Uani 1 1 d . . .
C67 C 0.7165(4) -0.4193(3) 0.4660(2) 0.0337(14) Uiso 1 1 d . . .
C68 C 0.8104(4) -0.3849(3) 0.4850(2) 0.0500(17) Uani 1 1 d . . .
H68 H 0.8546 -0.4127 0.5013 0.060 Uiso 1 1 calc R . .
C69 C 0.8407(5) -0.3109(3) 0.4806(3) 0.0475(17) Uani 1 1 d . . .
H69 H 0.9063 -0.2871 0.4936 0.057 Uiso 1 1 calc R . .
C70 C 0.7747(5) -0.2692(3) 0.4568(2) 0.0466(17) Uani 1 1 d . . .
C71 C 0.6794(4) -0.3026(3) 0.4386(2) 0.0395(15) Uani 1 1 d . . .
H71 H 0.6349 -0.2748 0.4227 0.047 Uiso 1 1 calc R . .
C72 C 0.7167(5) -0.5532(3) 0.4818(3) 0.0566(18) Uani 1 1 d . . .
H72A H 0.6650 -0.5937 0.4957 0.068 Uiso 1 1 calc R . .
H72B H 0.7671 -0.5363 0.5121 0.068 Uiso 1 1 calc R . .
C73 C 0.7670(6) -0.5818(4) 0.4356(3) 0.078(2) Uani 1 1 d . . .
H73A H 0.7167 -0.6019 0.4065 0.117 Uiso 1 1 calc R . .
H73B H 0.8002 -0.6206 0.4488 0.117 Uiso 1 1 calc R . .
H73C H 0.8172 -0.5416 0.4211 0.117 Uiso 1 1 calc R . .
C74 C 0.8107(5) -0.1897(3) 0.4503(3) 0.0519(18) Uani 1 1 d . . .
C75 C 0.8420(4) -0.1259(3) 0.4437(2) 0.0472(17) Uani 1 1 d . . .
C76 C 0.7116(5) -0.0078(3) 0.4238(3) 0.075(2) Uani 1 1 d . . .
H76A H 0.6925 0.0308 0.4462 0.112 Uiso 1 1 calc R . .
H76B H 0.6831 -0.0561 0.4387 0.112 Uiso 1 1 calc R . .
H76C H 0.6857 -0.0055 0.3859 0.112 Uiso 1 1 calc R . .
C77 C 0.8237(4) 0.0032(3) 0.4245(2) 0.0423(16) Uani 1 1 d . . .
C78 C 0.8804(5) -0.0512(3) 0.4343(2) 0.0421(16) Uani 1 1 d . . .
C79 C 0.9814(5) -0.0160(3) 0.4302(2) 0.0436(16) Uani 1 1 d . . .
C80 C 1.0716(5) -0.0505(3) 0.4375(3) 0.0610(19) Uani 1 1 d . . .
H80A H 1.0602 -0.0865 0.4669 0.091 Uiso 1 1 calc R . .
H80B H 1.1312 -0.0122 0.4473 0.091 Uiso 1 1 calc R . .
H80C H 1.0823 -0.0752 0.4031 0.091 Uiso 1 1 calc R . .
C81 C 0.9809(4) 0.0581(3) 0.4186(2) 0.0382(15) Uani 1 1 d . . .
C82 C 1.0647(4) 0.1141(3) 0.4106(2) 0.0406(16) Uani 1 1 d . . .
H82 H 1.1281 0.1008 0.4161 0.049 Uiso 1 1 calc R . .
C83 C 1.0685(5) 0.1868(3) 0.3958(2) 0.0422(16) Uani 1 1 d . . .
C84 C 1.2630(5) 0.2317(3) 0.3946(3) 0.067(2) Uani 1 1 d . . .
H84A H 1.3026 0.2563 0.3648 0.101 Uiso 1 1 calc R . .
H84B H 1.2640 0.1792 0.3936 0.101 Uiso 1 1 calc R . .
H84C H 1.2921 0.2534 0.4300 0.101 Uiso 1 1 calc R . .
C85 C 1.1564(4) 0.2415(3) 0.3878(2) 0.0450(16) Uani 1 1 d . . .
C86 C 1.1228(5) 0.3042(3) 0.3734(2) 0.0466(17) Uani 1 1 d . . .
H86 H 1.1639 0.3504 0.3651 0.056 Uiso 1 1 calc R . .
C87 C 1.0175(4) 0.2876(3) 0.3733(2) 0.0362(15) Uani 1 1 d . . .
C88 C 0.9478(5) 0.3355(3) 0.3601(3) 0.0583(19) Uani 1 1 d . . .
H88A H 0.8795 0.3110 0.3691 0.087 Uiso 1 1 calc R . .
H88B H 0.9494 0.3461 0.3207 0.087 Uiso 1 1 calc R . .
H88C H 0.9678 0.3817 0.3814 0.087 Uiso 1 1 calc R . .
N1 N -0.1177(3) -0.6498(2) 0.16067(18) 0.0414(13) Uani 1 1 d . . .
N2 N -0.0008(3) -0.5096(3) 0.12481(18) 0.0440(13) Uani 1 1 d . . .
N9 N 0.5419(4) -0.1093(3) -0.04924(19) 0.0559(15) Uani 1 1 d . . .
N3 N 0.7447(4) 0.1405(2) 0.3318(2) 0.0439(13) Uani 1 1 d . . .
N4 N 0.7557(3) 0.2040(2) 0.44306(18) 0.0385(12) Uani 1 1 d . . .
N5 N -0.1985(4) -0.5026(3) 0.20534(19) 0.0478(14) Uani 1 1 d . . .
N6 N -0.0069(4) -0.5182(2) 0.25706(18) 0.0439(13) Uani 1 1 d . . .
N10 N 0.6697(4) -0.4930(2) 0.46638(19) 0.0421(13) Uani 1 1 d . . .
N7 N 0.8828(3) 0.0683(2) 0.41499(18) 0.0366(12) Uani 1 1 d . . .
N8 N 0.9827(3) 0.2173(2) 0.38729(17) 0.0340(12) Uani 1 1 d . . .
Co1 Co -0.08389(6) -0.54627(4) 0.18673(3) 0.0438(3) Uani 1 1 d . . .
Co2 Co 0.84384(6) 0.16105(4) 0.39477(3) 0.0372(3) Uani 1 1 d . . .
C89 C 0.5191(6) 0.3749(4) 0.2575(2) 0.108(3) Uani 1 1 d D . .
H89 H 0.5793 0.4154 0.2531 0.129 Uiso 1 1 calc R . .
Cl1 Cl 0.54956(19) 0.32459(14) 0.31196(9) 0.1115(8) Uani 1 1 d D . .
Cl2 Cl 0.5024(2) 0.32601(18) 0.19621(10) 0.1494(12) Uani 1 1 d D . .
Cl3 Cl 0.4226(3) 0.4176(3) 0.27106(12) 0.2114(19) Uani 1 1 d D . .
C90A C 0.1454(6) 0.1933(5) 0.2477(5) 0.080(5) Uiso 0.50 1 d PD A 1
H90A H 0.1210 0.2094 0.2832 0.096 Uiso 0.50 1 calc PR A 1
Cl4A Cl 0.1452(5) 0.1023(4) 0.2547(3) 0.173(3) Uiso 0.50 1 d PD A 1
Cl5A Cl 0.2638(4) 0.2449(3) 0.2425(2) 0.145(2) Uiso 0.50 1 d PD A 1
Cl6A Cl 0.0629(5) 0.2121(4) 0.1980(3) 0.153(2) Uiso 0.50 1 d PD A 1
C90B C 0.0937(13) 0.2219(6) 0.1770(4) 0.136(10) Uiso 0.50 1 d PD B 2
H90B H 0.0306 0.2397 0.1679 0.163 Uiso 0.50 1 calc PR B 2
Cl6B Cl 0.1831(5) 0.2790(4) 0.1424(3) 0.172(3) Uiso 0.50 1 d PD B 2
Cl4B Cl 0.0665(5) 0.1321(4) 0.1553(3) 0.176(3) Uiso 0.50 1 d PD B 2
Cl5B Cl 0.1080(6) 0.2317(4) 0.2467(3) 0.176(3) Uiso 0.50 1 d PD B 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.1(5) . . ?
N1 C2 C1 121.3(6) . . ?
C3 C2 C1 127.6(6) . . ?
C4 C3 C2 107.6(5) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 C6 106.6(6) . . ?
C3 C4 C5 128.1(6) . . ?
C6 C4 C5 125.3(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 124.0(5) . . ?
C7 C6 C4 127.4(6) . . ?
N1 C6 C4 108.6(5) . . ?
C8 C7 C6 129.9(6) . . ?
C8 C7 H7 115.1 . . ?
C6 C7 H7 115.1 . . ?
C7 C8 N2 123.2(5) . . ?
C7 C8 C9 127.1(6) . . ?
N2 C8 C9 109.6(5) . . ?
C11 C9 C8 107.1(5) . . ?
C11 C9 C10 125.6(5) . . ?
C8 C9 C10 127.3(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 106.6(5) . . ?
C9 C11 C14 126.5(6) . . ?
C12 C11 C14 126.9(6) . . ?
N2 C12 C11 110.8(5) . . ?
N2 C12 C13 120.9(6) . . ?
C11 C12 C13 128.3(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 176.6(8) . . ?
C14 C15 C16 177.9(8) . . ?
C17 C16 C21 120.2(5) . . ?
C17 C16 C15 119.8(5) . . ?
C21 C16 C15 119.9(6) . . ?
C18 C17 C16 122.5(5) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 117.6(6) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
N9 C19 C18 129.2(5) . . ?
N9 C19 C20 109.7(5) . . ?
C18 C19 C20 121.1(5) . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 C22 134.1(6) . . ?
C19 C20 C22 106.1(5) . . ?
C20 C21 C16 118.8(6) . . ?
C20 C21 H21 120.6 . . ?
C16 C21 H21 120.6 . . ?
C27 C22 C23 120.2(5) . . ?
C27 C22 C20 133.1(6) . . ?
C23 C22 C20 106.5(5) . . ?
N9 C23 C24 128.7(6) . . ?
N9 C23 C22 110.0(5) . . ?
C24 C23 C22 121.3(6) . . ?
C23 C24 C25 118.3(6) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C26 121.8(6) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 119.6(6) . . ?
C25 C26 C30 120.8(6) . . ?
C27 C26 C30 119.5(6) . . ?
C22 C27 C26 118.8(6) . . ?
C22 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
N9 C28 C29 113.7(7) . . ?
N9 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
N9 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C26 179.3(8) . . ?
C30 C31 C34 179.3(8) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C34 110.7(6) . . ?
N3 C33 C32 122.9(6) . . ?
C34 C33 C32 126.4(6) . . ?
C35 C34 C31 128.4(6) . . ?
C35 C34 C33 106.6(6) . . ?
C31 C34 C33 125.0(7) . . ?
C34 C35 C37 106.2(6) . . ?
C34 C35 C36 125.3(6) . . ?
C37 C35 C36 128.5(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 125.0(5) . . ?
C38 C37 C35 126.4(6) . . ?
N3 C37 C35 108.6(6) . . ?
C37 C38 C39 129.7(6) . . ?
C37 C38 H38 115.1 . . ?
C39 C38 H38 115.1 . . ?
C41 C39 C38 128.0(6) . . ?
C41 C39 N4 109.4(5) . . ?
C38 C39 N4 122.6(6) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C39 106.7(6) . . ?
C42 C41 C40 127.0(6) . . ?
C39 C41 C40 126.3(6) . . ?
C41 C42 C43 107.5(5) . . ?
C41 C42 H42 126.3 . . ?
C43 C42 H42 126.3 . . ?
N4 C43 C42 110.2(5) . . ?
N4 C43 C44 120.8(5) . . ?
C42 C43 C44 128.9(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C47 111.5(5) . . ?
N5 C46 C45 121.9(6) . . ?
C47 C46 C45 126.5(7) . . ?
C48 C47 C46 107.7(7) . . ?
C48 C47 H47 126.2 . . ?
C46 C47 H47 126.1 . . ?
C47 C48 C50 106.3(6) . . ?
C47 C48 C49 127.5(7) . . ?
C50 C48 C49 126.2(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N5 122.6(6) . . ?
C51 C50 C48 128.1(6) . . ?
N5 C50 C48 109.4(6) . . ?
C50 C51 C52 131.7(6) . . ?
C50 C51 H51 114.1 . . ?
C52 C51 H51 114.1 . . ?
C51 C52 C54 128.0(7) . . ?
C51 C52 N6 122.4(6) . . ?
C54 C52 N6 109.6(6) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 C55 104.9(5) . . ?
C52 C54 C53 130.9(7) . . ?
C55 C54 C53 124.1(6) . . ?
C56 C55 C58 123.0(7) . . ?
C56 C55 C54 108.3(6) . . ?
C58 C55 C54 128.6(6) . . ?
N6 C56 C55 109.9(6) . . ?
N6 C56 C57 120.8(5) . . ?
C55 C56 C57 129.2(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C55 179.0(8) . . ?
C58 C59 C60 176.0(7) . . ?
C65 C60 C61 117.7(6) . . ?
C65 C60 C59 123.4(6) . . ?
C61 C60 C59 118.9(5) . . ?
C62 C61 C60 122.5(6) . . ?
C62 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
C61 C62 C63 117.7(6) . . ?
C61 C62 H62 121.2 . . ?
C63 C62 H62 121.2 . . ?
N10 C63 C64 110.5(5) . . ?
N10 C63 C62 128.0(6) . . ?
C64 C63 C62 121.4(6) . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 C66 134.8(5) . . ?
C63 C64 C66 105.1(5) . . ?
C64 C65 C60 120.6(6) . . ?
C64 C65 H65 119.7 . . ?
C60 C65 H65 119.7 . . ?
C67 C66 C71 119.8(5) . . ?
C67 C66 C64 107.8(5) . . ?
C71 C66 C64 132.4(6) . . ?
C68 C67 C66 121.1(5) . . ?
C68 C67 N10 130.1(6) . . ?
C66 C67 N10 108.7(5) . . ?
C69 C68 C67 120.0(6) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.1(6) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 120.7(5) . . ?
C71 C70 C74 120.2(6) . . ?
C69 C70 C74 119.2(5) . . ?
C70 C71 C66 118.2(6) . . ?
C70 C71 H71 120.9 . . ?
C66 C71 H71 120.9 . . ?
N10 C72 C73 113.0(5) . . ?
N10 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
N10 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C70 177.6(7) . . ?
C74 C75 C78 178.1(7) . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N7 C77 C78 111.6(5) . . ?
N7 C77 C76 122.2(6) . . ?
C78 C77 C76 126.2(5) . . ?
C79 C78 C75 127.6(6) . . ?
C79 C78 C77 106.0(5) . . ?
C75 C78 C77 126.4(6) . . ?
C78 C79 C81 106.1(5) . . ?
C78 C79 C80 126.6(6) . . ?
C81 C79 C80 127.3(5) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N7 C81 C82 123.4(5) . . ?
N7 C81 C79 109.9(5) . . ?
C82 C81 C79 126.7(6) . . ?
C83 C82 C81 129.1(6) . . ?
C83 C82 H82 115.4 . . ?
C81 C82 H82 115.4 . . ?
C82 C83 N8 123.9(5) . . ?
C82 C83 C85 126.7(6) . . ?
N8 C83 C85 109.5(5) . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C83 105.8(5) . . ?
C86 C85 C84 128.1(5) . . ?
C83 C85 C84 126.1(6) . . ?
C85 C86 C87 107.8(5) . . ?
C85 C86 H86 126.1 . . ?
C87 C86 H86 126.1 . . ?
N8 C87 C86 111.2(5) . . ?
N8 C87 C88 120.5(5) . . ?
C86 C87 C88 128.3(5) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C2 N1 C6 106.1(5) . . ?
C2 N1 Co1 131.2(4) . . ?
C6 N1 Co1 122.7(4) . . ?
C12 N2 C8 105.9(5) . . ?
C12 N2 Co1 129.5(4) . . ?
C8 N2 Co1 124.3(4) . . ?
C23 N9 C19 107.7(5) . . ?
C23 N9 C28 126.5(5) . . ?
C19 N9 C28 125.8(5) . . ?
C33 N3 C37 107.8(5) . . ?
C33 N3 Co2 128.4(5) . . ?
C37 N3 Co2 123.1(4) . . ?
C43 N4 C39 106.2(5) . . ?
C43 N4 Co2 129.6(4) . . ?
C39 N4 Co2 123.8(4) . . ?
C46 N5 C50 105.1(5) . . ?
C46 N5 Co1 130.2(4) . . ?
C50 N5 Co1 124.7(4) . . ?
C56 N6 C52 107.3(5) . . ?
C56 N6 Co1 129.5(4) . . ?
C52 N6 Co1 122.9(4) . . ?
C63 N10 C67 107.7(5) . . ?
C63 N10 C72 125.9(5) . . ?
C67 N10 C72 126.0(5) . . ?
C77 N7 C81 106.4(5) . . ?
C77 N7 Co2 128.7(4) . . ?
C81 N7 Co2 124.8(3) . . ?
C87 N8 C83 105.7(4) . . ?
C87 N8 Co2 130.9(4) . . ?
C83 N8 Co2 123.3(4) . . ?
N2 Co1 N5 120.5(2) . . ?
N2 Co1 N1 95.73(19) . . ?
N5 Co1 N1 115.82(19) . . ?
N2 Co1 N6 110.11(19) . . ?
N5 Co1 N6 95.6(2) . . ?
N1 Co1 N6 120.83(19) . . ?
N7 Co2 N8 95.48(18) . . ?
N7 Co2 N3 108.37(18) . . ?
N8 Co2 N3 122.50(19) . . ?
N7 Co2 N4 119.60(18) . . ?
N8 Co2 N4 117.35(18) . . ?
N3 Co2 N4 95.1(2) . . ?
Cl3 C89 Cl2 113.6(4) . . ?
Cl3 C89 Cl1 112.4(4) . . ?
Cl2 C89 Cl1 113.1(4) . . ?
Cl3 C89 H89 105.6 . . ?
Cl2 C89 H89 105.6 . . ?
Cl1 C89 H89 105.6 . . ?
Cl4A C90A Cl5A 112.2(6) . . ?
Cl4A C90A Cl6A 114.6(6) . . ?
Cl5A C90A Cl6A 112.8(6) . . ?
Cl4A C90A H90A 105.4 . . ?
Cl5A C90A H90A 105.4 . . ?
Cl6A C90A H90A 105.4 . . ?
Cl6B C90B Cl4B 116.1(7) . . ?
Cl6B C90B Cl5B 114.1(7) . . ?
Cl4B C90B Cl5B 112.8(7) . . ?
Cl6B C90B H90B 104.0 . . ?
Cl4B C90B H90B 104.0 . . ?
Cl5B C90B H90B 104.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.493(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.333(7) . ?
C2 C3 1.422(8) . ?
C3 C4 1.349(8) . ?
C3 H3 0.9500 . ?
C4 C6 1.438(8) . ?
C4 C5 1.500(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.386(8) . ?
C6 N1 1.408(7) . ?
C7 C8 1.373(7) . ?
C7 H7 0.9500 . ?
C8 N2 1.399(7) . ?
C8 C9 1.408(7) . ?
C9 C11 1.376(8) . ?
C9 C10 1.499(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.421(8) . ?
C11 C14 1.436(9) . ?
C12 N2 1.350(7) . ?
C12 C13 1.499(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.193(8) . ?
C15 C16 1.431(8) . ?
C16 C17 1.390(8) . ?
C16 C21 1.391(7) . ?
C17 C18 1.359(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(7) . ?
C18 H18 0.9500 . ?
C19 N9 1.397(7) . ?
C19 C20 1.406(8) . ?
C20 C21 1.389(7) . ?
C20 C22 1.448(7) . ?
C21 H21 0.9500 . ?
C22 C27 1.382(8) . ?
C22 C23 1.406(8) . ?
C23 N9 1.377(7) . ?
C23 C24 1.380(8) . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.412(8) . ?
C26 C30 1.458(10) . ?
C27 H27 0.9500 . ?
C28 N9 1.439(7) . ?
C28 C29 1.477(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.187(9) . ?
C31 C34 1.413(9) . ?
C32 C33 1.508(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N3 1.311(7) . ?
C33 C34 1.443(8) . ?
C34 C35 1.369(9) . ?
C35 C37 1.440(8) . ?
C35 C36 1.488(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.364(8) . ?
C37 N3 1.391(7) . ?
C38 C39 1.404(8) . ?
C38 H38 0.9500 . ?
C39 C41 1.393(8) . ?
C39 N4 1.407(7) . ?
C40 C41 1.494(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.379(8) . ?
C42 C43 1.405(8) . ?
C42 H42 0.9500 . ?
C43 N4 1.345(7) . ?
C43 C44 1.482(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.494(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N5 1.331(7) . ?
C46 C47 1.388(8) . ?
C47 C48 1.348(9) . ?
C47 H47 0.9500 . ?
C48 C50 1.406(9) . ?
C48 C49 1.533(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.372(9) . ?
C50 N5 1.396(7) . ?
C51 C52 1.377(9) . ?
C51 H51 0.9500 . ?
C52 C54 1.414(8) . ?
C52 N6 1.432(7) . ?
C53 C54 1.476(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.426(9) . ?
C55 C56 1.419(8) . ?
C55 C58 1.421(9) . ?
C56 N6 1.342(7) . ?
C56 C57 1.458(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.197(9) . ?
C59 C60 1.423(9) . ?
C60 C65 1.404(7) . ?
C60 C61 1.418(9) . ?
C61 C62 1.369(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.405(7) . ?
C62 H62 0.9500 . ?
C63 N10 1.382(7) . ?
C63 C64 1.387(7) . ?
C64 C65 1.376(7) . ?
C64 C66 1.448(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(7) . ?
C66 C71 1.414(7) . ?
C67 C68 1.365(7) . ?
C67 N10 1.385(6) . ?
C68 C69 1.356(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.416(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.369(7) . ?
C70 C74 1.469(8) . ?
C71 H71 0.9500 . ?
C72 N10 1.446(7) . ?
C72 C73 1.485(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.189(7) . ?
C75 C78 1.402(8) . ?
C76 C77 1.494(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 N7 1.334(6) . ?
C77 C78 1.410(8) . ?
C78 C79 1.400(8) . ?
C79 C81 1.409(7) . ?
C79 C80 1.503(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 N7 1.386(7) . ?
C81 C82 1.395(7) . ?
C82 C83 1.394(8) . ?
C82 H82 0.9500 . ?
C83 N8 1.409(7) . ?
C83 C85 1.419(7) . ?
C84 C85 1.502(8) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.382(8) . ?
C86 C87 1.400(7) . ?
C86 H86 0.9500 . ?
C87 N8 1.345(6) . ?
C87 C88 1.461(8) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N1 Co1 1.973(4) . ?
N2 Co1 1.961(4) . ?
N3 Co2 1.983(5) . ?
N4 Co2 1.983(5) . ?
N5 Co1 1.965(5) . ?
N6 Co1 1.980(5) . ?
N7 Co2 1.968(5) . ?
N8 Co2 1.974(4) . ?
C89 Cl3 1.708(6) . ?
C89 Cl2 1.719(6) . ?
C89 Cl1 1.720(6) . ?
C89 H89 1.0000 . ?
C90A Cl4A 1.701(7) . ?
C90A Cl5A 1.703(7) . ?
C90A Cl6A 1.708(7) . ?
C90A H90A 1.0000 . ?
C90B Cl6B 1.695(7) . ?
C90B Cl4B 1.704(7) . ?
C90B Cl5B 1.705(7) . ?
C90B H90B 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 0.0(8) . . . . ?
C1 C2 C3 C4 179.5(7) . . . . ?
C2 C3 C4 C6 1.0(8) . . . . ?
C2 C3 C4 C5 -177.8(7) . . . . ?
C3 C4 C6 C7 -178.7(7) . . . . ?
C5 C4 C6 C7 0.1(12) . . . . ?
C3 C4 C6 N1 -1.6(8) . . . . ?
C5 C4 C6 N1 177.3(7) . . . . ?
N1 C6 C7 C8 2.2(11) . . . . ?
C4 C6 C7 C8 179.0(7) . . . . ?
C6 C7 C8 N2 -3.4(11) . . . . ?
C6 C7 C8 C9 174.6(7) . . . . ?
C7 C8 C9 C11 -178.0(6) . . . . ?
N2 C8 C9 C11 0.3(7) . . . . ?
C7 C8 C9 C10 0.4(11) . . . . ?
N2 C8 C9 C10 178.7(6) . . . . ?
C8 C9 C11 C12 -0.7(7) . . . . ?
C10 C9 C11 C12 -179.2(6) . . . . ?
C8 C9 C11 C14 177.3(6) . . . . ?
C10 C9 C11 C14 -1.1(11) . . . . ?
C9 C11 C12 N2 0.9(8) . . . . ?
C14 C11 C12 N2 -177.1(6) . . . . ?
C9 C11 C12 C13 -178.9(7) . . . . ?
C14 C11 C12 C13 3.1(12) . . . . ?
C21 C16 C17 C18 0.7(11) . . . . ?
C15 C16 C17 C18 -178.3(7) . . . . ?
C16 C17 C18 C19 0.2(11) . . . . ?
C17 C18 C19 N9 -179.1(7) . . . . ?
C17 C18 C19 C20 -1.7(11) . . . . ?
N9 C19 C20 C21 -180.0(6) . . . . ?
C18 C19 C20 C21 2.1(11) . . . . ?
N9 C19 C20 C22 -1.2(8) . . . . ?
C18 C19 C20 C22 -179.1(6) . . . . ?
C19 C20 C21 C16 -1.2(10) . . . . ?
C22 C20 C21 C16 -179.6(7) . . . . ?
C17 C16 C21 C20 -0.2(11) . . . . ?
C15 C16 C21 C20 178.8(7) . . . . ?
C21 C20 C22 C27 -4.3(14) . . . . ?
C19 C20 C22 C27 177.2(8) . . . . ?
C21 C20 C22 C23 -179.5(8) . . . . ?
C19 C20 C22 C23 2.0(8) . . . . ?
C27 C22 C23 N9 -178.1(6) . . . . ?
C20 C22 C23 N9 -2.2(8) . . . . ?
C27 C22 C23 C24 1.7(11) . . . . ?
C20 C22 C23 C24 177.6(7) . . . . ?
N9 C23 C24 C25 -179.9(7) . . . . ?
C22 C23 C24 C25 0.4(11) . . . . ?
C23 C24 C25 C26 -1.2(12) . . . . ?
C24 C25 C26 C27 -0.1(12) . . . . ?
C24 C25 C26 C30 -175.9(8) . . . . ?
C23 C22 C27 C26 -3.0(11) . . . . ?
C20 C22 C27 C26 -177.6(7) . . . . ?
C25 C26 C27 C22 2.2(11) . . . . ?
C30 C26 C27 C22 178.0(7) . . . . ?
N3 C33 C34 C35 -0.2(7) . . . . ?
C32 C33 C34 C35 179.5(6) . . . . ?
N3 C33 C34 C31 -180.0(6) . . . . ?
C32 C33 C34 C31 -0.3(10) . . . . ?
C31 C34 C35 C37 179.0(6) . . . . ?
C33 C34 C35 C37 -0.8(6) . . . . ?
C31 C34 C35 C36 -1.9(11) . . . . ?
C33 C34 C35 C36 178.3(6) . . . . ?
C34 C35 C37 C38 -176.1(6) . . . . ?
C36 C35 C37 C38 4.9(10) . . . . ?
C34 C35 C37 N3 1.4(6) . . . . ?
C36 C35 C37 N3 -177.6(6) . . . . ?
N3 C37 C38 C39 0.4(10) . . . . ?
C35 C37 C38 C39 177.5(6) . . . . ?
C37 C38 C39 C41 -178.2(6) . . . . ?
C37 C38 C39 N4 0.2(9) . . . . ?
C38 C39 C41 C42 -179.8(6) . . . . ?
N4 C39 C41 C42 1.6(6) . . . . ?
C38 C39 C41 C40 -0.5(10) . . . . ?
N4 C39 C41 C40 -179.0(5) . . . . ?
C39 C41 C42 C43 -1.5(7) . . . . ?
C40 C41 C42 C43 179.2(6) . . . . ?
C41 C42 C43 N4 0.8(6) . . . . ?
C41 C42 C43 C44 -178.2(6) . . . . ?
N5 C46 C47 C48 -0.1(8) . . . . ?
C45 C46 C47 C48 179.0(7) . . . . ?
C46 C47 C48 C50 0.8(9) . . . . ?
C46 C47 C48 C49 -179.9(8) . . . . ?
C47 C48 C50 C51 178.4(7) . . . . ?
C49 C48 C50 C51 -1.0(14) . . . . ?
C47 C48 C50 N5 -1.2(9) . . . . ?
C49 C48 C50 N5 179.5(8) . . . . ?
N5 C50 C51 C52 2.0(12) . . . . ?
C48 C50 C51 C52 -177.5(7) . . . . ?
C50 C51 C52 C54 172.8(7) . . . . ?
C50 C51 C52 N6 -3.9(11) . . . . ?
C51 C52 C54 C55 -176.9(6) . . . . ?
N6 C52 C54 C55 0.1(6) . . . . ?
C51 C52 C54 C53 5.4(11) . . . . ?
N6 C52 C54 C53 -177.5(6) . . . . ?
C52 C54 C55 C56 0.2(6) . . . . ?
C53 C54 C55 C56 178.0(6) . . . . ?
C52 C54 C55 C58 178.7(6) . . . . ?
C53 C54 C55 C58 -3.4(10) . . . . ?
C58 C55 C56 N6 -179.1(5) . . . . ?
C54 C55 C56 N6 -0.4(7) . . . . ?
C58 C55 C56 C57 4.5(10) . . . . ?
C54 C55 C56 C57 -176.8(6) . . . . ?
C65 C60 C61 C62 -1.9(9) . . . . ?
C59 C60 C61 C62 178.1(6) . . . . ?
C60 C61 C62 C63 2.9(9) . . . . ?
C61 C62 C63 N10 178.3(6) . . . . ?
C61 C62 C63 C64 -2.0(9) . . . . ?
N10 C63 C64 C65 179.9(5) . . . . ?
C62 C63 C64 C65 0.1(8) . . . . ?
N10 C63 C64 C66 0.8(6) . . . . ?
C62 C63 C64 C66 -179.0(5) . . . . ?
C63 C64 C65 C60 1.0(8) . . . . ?
C66 C64 C65 C60 179.8(6) . . . . ?
C61 C60 C65 C64 -0.2(8) . . . . ?
C59 C60 C65 C64 179.9(5) . . . . ?
C65 C64 C66 C67 -178.9(6) . . . . ?
C63 C64 C66 C67 0.0(6) . . . . ?
C65 C64 C66 C71 -0.9(10) . . . . ?
C63 C64 C66 C71 178.0(5) . . . . ?
C71 C66 C67 C68 3.4(8) . . . . ?
C64 C66 C67 C68 -178.3(5) . . . . ?
C71 C66 C67 N10 -179.1(4) . . . . ?
C64 C66 C67 N10 -0.8(6) . . . . ?
C66 C67 C68 C69 -2.7(9) . . . . ?
N10 C67 C68 C69 -179.6(5) . . . . ?
C67 C68 C69 C70 0.5(9) . . . . ?
C68 C69 C70 C71 0.9(9) . . . . ?
C68 C69 C70 C74 -177.5(6) . . . . ?
C69 C70 C71 C66 -0.2(8) . . . . ?
C74 C70 C71 C66 178.2(5) . . . . ?
C67 C66 C71 C70 -1.9(8) . . . . ?
C64 C66 C71 C70 -179.7(6) . . . . ?
N7 C77 C78 C79 -0.2(7) . . . . ?
C76 C77 C78 C79 179.3(6) . . . . ?
N7 C77 C78 C75 -177.5(5) . . . . ?
C76 C77 C78 C75 1.9(10) . . . . ?
C75 C78 C79 C81 177.8(6) . . . . ?
C77 C78 C79 C81 0.5(6) . . . . ?
C75 C78 C79 C80 -2.8(10) . . . . ?
C77 C78 C79 C80 179.9(6) . . . . ?
C78 C79 C81 N7 -0.6(6) . . . . ?
C80 C79 C81 N7 180.0(6) . . . . ?
C78 C79 C81 C82 -179.6(5) . . . . ?
C80 C79 C81 C82 1.1(10) . . . . ?
N7 C81 C82 C83 -3.2(9) . . . . ?
C79 C81 C82 C83 175.6(6) . . . . ?
C81 C82 C83 N8 1.8(9) . . . . ?
C81 C82 C83 C85 -179.4(6) . . . . ?
C82 C83 C85 C86 179.9(6) . . . . ?
N8 C83 C85 C86 -1.2(6) . . . . ?
C82 C83 C85 C84 -1.0(10) . . . . ?
N8 C83 C85 C84 178.0(6) . . . . ?
C83 C85 C86 C87 0.5(7) . . . . ?
C84 C85 C86 C87 -178.7(6) . . . . ?
C85 C86 C87 N8 0.4(7) . . . . ?
C85 C86 C87 C88 -179.1(6) . . . . ?
C3 C2 N1 C6 -0.9(7) . . . . ?
C1 C2 N1 C6 179.5(6) . . . . ?
C3 C2 N1 Co1 -179.5(4) . . . . ?
C1 C2 N1 Co1 0.9(10) . . . . ?
C7 C6 N1 C2 178.8(6) . . . . ?
C4 C6 N1 C2 1.5(7) . . . . ?
C7 C6 N1 Co1 -2.5(9) . . . . ?
C4 C6 N1 Co1 -179.7(4) . . . . ?
C11 C12 N2 C8 -0.8(7) . . . . ?
C13 C12 N2 C8 179.1(6) . . . . ?
C11 C12 N2 Co1 172.7(4) . . . . ?
C13 C12 N2 Co1 -7.5(9) . . . . ?
C7 C8 N2 C12 178.6(6) . . . . ?
C9 C8 N2 C12 0.3(7) . . . . ?
C7 C8 N2 Co1 4.7(9) . . . . ?
C9 C8 N2 Co1 -173.6(4) . . . . ?
C24 C23 N9 C19 -178.3(8) . . . . ?
C22 C23 N9 C19 1.5(8) . . . . ?
C24 C23 N9 C28 2.9(12) . . . . ?
C22 C23 N9 C28 -177.3(7) . . . . ?
C18 C19 N9 C23 177.5(7) . . . . ?
C20 C19 N9 C23 -0.1(8) . . . . ?
C18 C19 N9 C28 -3.7(12) . . . . ?
C20 C19 N9 C28 178.6(7) . . . . ?
C29 C28 N9 C23 92.0(9) . . . . ?
C29 C28 N9 C19 -86.5(8) . . . . ?
C34 C33 N3 C37 1.1(6) . . . . ?
C32 C33 N3 C37 -178.6(5) . . . . ?
C34 C33 N3 Co2 171.4(4) . . . . ?
C32 C33 N3 Co2 -8.3(8) . . . . ?
C38 C37 N3 C33 176.0(5) . . . . ?
C35 C37 N3 C33 -1.6(6) . . . . ?
C38 C37 N3 Co2 5.1(8) . . . . ?
C35 C37 N3 Co2 -172.5(4) . . . . ?
C42 C43 N4 C39 0.2(6) . . . . ?
C44 C43 N4 C39 179.3(5) . . . . ?
C42 C43 N4 Co2 -172.9(4) . . . . ?
C44 C43 N4 Co2 6.2(7) . . . . ?
C41 C39 N4 C43 -1.1(6) . . . . ?
C38 C39 N4 C43 -179.8(5) . . . . ?
C41 C39 N4 Co2 172.5(4) . . . . ?
C38 C39 N4 Co2 -6.2(7) . . . . ?
C47 C46 N5 C50 -0.6(7) . . . . ?
C45 C46 N5 C50 -179.8(6) . . . . ?
C47 C46 N5 Co1 179.5(4) . . . . ?
C45 C46 N5 Co1 0.4(9) . . . . ?
C51 C50 N5 C46 -178.5(6) . . . . ?
C48 C50 N5 C46 1.1(7) . . . . ?
C51 C50 N5 Co1 1.4(9) . . . . ?
C48 C50 N5 Co1 -179.1(5) . . . . ?
C55 C56 N6 C52 0.5(6) . . . . ?
C57 C56 N6 C52 177.2(5) . . . . ?
C55 C56 N6 Co1 174.7(4) . . . . ?
C57 C56 N6 Co1 -8.6(8) . . . . ?
C51 C52 N6 C56 176.9(6) . . . . ?
C54 C52 N6 C56 -0.4(6) . . . . ?
C51 C52 N6 Co1 2.2(8) . . . . ?
C54 C52 N6 Co1 -175.0(4) . . . . ?
C64 C63 N10 C67 -1.3(6) . . . . ?
C62 C63 N10 C67 178.5(5) . . . . ?
C64 C63 N10 C72 -174.7(5) . . . . ?
C62 C63 N10 C72 5.0(9) . . . . ?
C68 C67 N10 C63 178.5(6) . . . . ?
C66 C67 N10 C63 1.2(6) . . . . ?
C68 C67 N10 C72 -8.1(9) . . . . ?
C66 C67 N10 C72 174.7(5) . . . . ?
C73 C72 N10 C63 86.5(7) . . . . ?
C73 C72 N10 C67 -85.8(7) . . . . ?
C78 C77 N7 C81 -0.2(6) . . . . ?
C76 C77 N7 C81 -179.7(6) . . . . ?
C78 C77 N7 Co2 176.0(4) . . . . ?
C76 C77 N7 Co2 -3.4(8) . . . . ?
C82 C81 N7 C77 179.5(5) . . . . ?
C79 C81 N7 C77 0.5(6) . . . . ?
C82 C81 N7 Co2 3.1(8) . . . . ?
C79 C81 N7 Co2 -175.9(4) . . . . ?
C86 C87 N8 C83 -1.1(6) . . . . ?
C88 C87 N8 C83 178.5(5) . . . . ?
C86 C87 N8 Co2 179.8(4) . . . . ?
C88 C87 N8 Co2 -0.5(8) . . . . ?
C82 C83 N8 C87 -179.6(5) . . . . ?
C85 C83 N8 C87 1.4(6) . . . . ?
C82 C83 N8 Co2 -0.4(8) . . . . ?
C85 C83 N8 Co2 -179.5(4) . . . . ?
C12 N2 Co1 N5 59.0(6) . . . . ?
C8 N2 Co1 N5 -128.6(5) . . . . ?
C12 N2 Co1 N1 -176.5(5) . . . . ?
C8 N2 Co1 N1 -4.1(5) . . . . ?
C12 N2 Co1 N6 -50.6(6) . . . . ?
C8 N2 Co1 N6 121.7(5) . . . . ?
C46 N5 Co1 N2 60.5(6) . . . . ?
C50 N5 Co1 N2 -119.3(5) . . . . ?
C46 N5 Co1 N1 -53.9(6) . . . . ?
C50 N5 Co1 N1 126.2(5) . . . . ?
C46 N5 Co1 N6 177.8(5) . . . . ?
C50 N5 Co1 N6 -2.0(5) . . . . ?
C2 N1 Co1 N2 -178.7(6) . . . . ?
C6 N1 Co1 N2 3.0(5) . . . . ?
C2 N1 Co1 N5 -50.7(6) . . . . ?
C6 N1 Co1 N5 130.9(4) . . . . ?
C2 N1 Co1 N6 63.8(6) . . . . ?
C6 N1 Co1 N6 -114.6(5) . . . . ?
C56 N6 Co1 N2 -47.7(5) . . . . ?
C52 N6 Co1 N2 125.7(4) . . . . ?
C56 N6 Co1 N5 -173.1(5) . . . . ?
C52 N6 Co1 N5 0.3(4) . . . . ?
C56 N6 Co1 N1 62.3(5) . . . . ?
C52 N6 Co1 N1 -124.3(4) . . . . ?
C77 N7 Co2 N8 -177.2(5) . . . . ?
C81 N7 Co2 N8 -1.6(5) . . . . ?
C77 N7 Co2 N3 -50.3(5) . . . . ?
C81 N7 Co2 N3 125.3(4) . . . . ?
C77 N7 Co2 N4 57.0(5) . . . . ?
C81 N7 Co2 N4 -127.4(4) . . . . ?
C87 N8 Co2 N7 179.2(5) . . . . ?
C83 N8 Co2 N7 0.4(4) . . . . ?
C87 N8 Co2 N3 63.4(5) . . . . ?
C83 N8 Co2 N3 -115.5(4) . . . . ?
C87 N8 Co2 N4 -53.3(5) . . . . ?
C83 N8 Co2 N4 127.8(4) . . . . ?
C33 N3 Co2 N7 -53.5(5) . . . . ?
C37 N3 Co2 N7 115.5(4) . . . . ?
C33 N3 Co2 N8 55.9(5) . . . . ?
C37 N3 Co2 N8 -135.2(4) . . . . ?
C33 N3 Co2 N4 -177.0(5) . . . . ?
C37 N3 Co2 N4 -8.0(4) . . . . ?
C43 N4 Co2 N7 66.1(5) . . . . ?
C39 N4 Co2 N7 -105.9(4) . . . . ?
C43 N4 Co2 N8 -48.6(5) . . . . ?
C39 N4 Co2 N8 139.4(4) . . . . ?
C43 N4 Co2 N3 -179.4(4) . . . . ?
C39 N4 Co2 N3 8.6(4) . . . . ?
