#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:46:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180355 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/24/7202458.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_7202458
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            'C85 H85 Cl15 Co2 N8'
_chemical_formula_weight         1868.22
_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                101.334(7)
_cell_angle_beta                 101.137(7)
_cell_angle_gamma                116.285(5)
_cell_formula_units_Z            2
_cell_length_a                   16.7103(16)
_cell_length_b                   17.1894(16)
_cell_length_c                   18.881(3)
_cell_measurement_reflns_used    7422
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.14
_cell_measurement_theta_min      2.31
_cell_volume                     4519.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37919
_diffrn_reflns_theta_full        22.59
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         11798
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1084P)²+30.7647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2562
_reflns_number_gt                7582
_reflns_number_total             11798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814586e.txt
_cod_data_source_block           compound3a
_cod_original_cell_volume        4519.1(10)
_cod_database_code               7202458
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 0.0875(7) 0.7810(7) 0.8253(6) 0.054(3) Uani 1 1 d . . .
H1A H 0.1318 0.8179 0.8768 0.082 Uiso 1 1 calc R . .
H1B H 0.0333 0.7276 0.8275 0.082 Uiso 1 1 calc R . .
H1C H 0.0660 0.8181 0.8031 0.082 Uiso 1 1 calc R . .
C2 C 0.1354(6) 0.7499(6) 0.7769(5) 0.039(2) Uani 1 1 d . . .
C3 C 0.1059(7) 0.6609(6) 0.7349(5) 0.044(2) Uani 1 1 d . . .
H3 H 0.0505 0.6080 0.7320 0.053 Uiso 1 1 calc R . .
C4 C 0.1688(6) 0.6608(5) 0.6980(5) 0.037(2) Uani 1 1 d . . .
C5 C 0.1656(7) 0.5845(6) 0.6452(6) 0.057(3) Uani 1 1 d . . .
H5A H 0.1127 0.5268 0.6431 0.085 Uiso 1 1 calc R . .
H5B H 0.2246 0.5842 0.6626 0.085 Uiso 1 1 calc R . .
H5C H 0.1572 0.5911 0.5943 0.085 Uiso 1 1 calc R . .
C6 C 0.2395(6) 0.7566(6) 0.7208(5) 0.035(2) Uani 1 1 d . . .
C7 C 0.3205(6) 0.7912(6) 0.7002(4) 0.031(2) Uani 1 1 d . . .
H7 H 0.3275 0.7471 0.6669 0.038 Uiso 1 1 calc R . .
C8 C 0.3928(6) 0.8812(6) 0.7214(5) 0.035(2) Uani 1 1 d . . .
C9 C 0.4725(6) 0.9145(5) 0.6958(5) 0.034(2) Uani 1 1 d . . .
C10 C 0.5003(7) 0.8592(6) 0.6460(5) 0.047(2) Uani 1 1 d . . .
H10A H 0.5542 0.9002 0.6329 0.070 Uiso 1 1 calc R . .
H10B H 0.4473 0.8181 0.5992 0.070 Uiso 1 1 calc R . .
H10C H 0.5177 0.8230 0.6729 0.070 Uiso 1 1 calc R . .
C11 C 0.5210(6) 1.0093(6) 0.7298(5) 0.032(2) Uani 1 1 d . . .
C12 C 0.4707(6) 1.0322(5) 0.7755(5) 0.030(2) Uani 1 1 d . . .
C13 C 0.4958(6) 1.1235(5) 0.8240(5) 0.036(2) Uani 1 1 d . . .
H13A H 0.4557 1.1443 0.7987 0.054 Uiso 1 1 calc R . .
H13B H 0.5619 1.1670 0.8324 0.054 Uiso 1 1 calc R . .
H13C H 0.4864 1.1198 0.8732 0.054 Uiso 1 1 calc R . .
C14 C 0.6051(6) 1.0783(6) 0.7242(5) 0.036(2) Uani 1 1 d . . .
C15 C 0.6737(6) 1.1431(6) 0.7253(5) 0.035(2) Uani 1 1 d . . .
C16 C 0.7584(6) 1.2268(5) 0.7373(5) 0.033(2) Uani 1 1 d . . .
C17 C 0.8426(6) 1.2289(5) 0.7388(5) 0.034(2) Uani 1 1 d . . .
H17 H 0.8428 1.1727 0.7254 0.041 Uiso 1 1 calc R . .
C18 C 0.9266(6) 1.3106(6) 0.7595(5) 0.032(2) Uani 1 1 d . . .
C19 C 0.9232(6) 1.3910(6) 0.7764(5) 0.033(2) Uani 1 1 d . . .
H19 H 0.9801 1.4478 0.7915 0.040 Uiso 1 1 calc R . .
C20 C 0.8399(6) 1.3914(6) 0.7722(5) 0.037(2) Uani 1 1 d . . .
C21 C 0.7566(6) 1.3088(6) 0.7534(5) 0.037(2) Uani 1 1 d . . .
H21 H 0.6991 1.3083 0.7516 0.044 Uiso 1 1 calc R . .
C22 C 1.0214(6) 1.3139(6) 0.7679(6) 0.042(2) Uani 1 1 d . . .
C23 C 1.0101(8) 1.2200(7) 0.7367(7) 0.066(3) Uani 1 1 d . . .
H23A H 0.9744 1.1792 0.7625 0.099 Uiso 1 1 calc R . .
H23B H 1.0724 1.2254 0.7457 0.099 Uiso 1 1 calc R . .
H23C H 0.9763 1.1947 0.6819 0.099 Uiso 1 1 calc R . .
C24 C 1.0783(8) 1.3535(9) 0.8525(7) 0.076(4) Uani 1 1 d . . .
H24A H 1.0884 1.4153 0.8731 0.114 Uiso 1 1 calc R . .
H24B H 1.1393 1.3565 0.8589 0.114 Uiso 1 1 calc R . .
H24C H 1.0437 1.3143 0.8798 0.114 Uiso 1 1 calc R . .
C25 C 1.0733(7) 1.3736(7) 0.7235(6) 0.054(3) Uani 1 1 d . . .
H25A H 1.0325 1.3511 0.6707 0.081 Uiso 1 1 calc R . .
H25B H 1.1307 1.3707 0.7241 0.081 Uiso 1 1 calc R . .
H25C H 1.0900 1.4371 0.7472 0.081 Uiso 1 1 calc R . .
C26 C 0.8389(6) 1.4744(6) 0.7886(5) 0.039(2) Uani 1 1 d . . .
C27 C 0.8397(6) 1.5473(6) 0.8010(5) 0.041(2) Uani 1 1 d . . .
C28 C 0.7785(7) 1.6224(6) 0.6761(5) 0.047(2) Uani 1 1 d . . .
H28A H 0.7130 1.5729 0.6603 0.070 Uiso 1 1 calc R . .
H28B H 0.8175 1.5973 0.6615 0.070 Uiso 1 1 calc R . .
H28C H 0.7821 1.6681 0.6511 0.070 Uiso 1 1 calc R . .
C29 C 0.8127(6) 1.6657(5) 0.7593(5) 0.035(2) Uani 1 1 d . . .
C30 C 0.8382(6) 1.6305(6) 0.8159(5) 0.036(2) Uani 1 1 d . . .
C31 C 0.8611(6) 1.6923(6) 0.8856(5) 0.037(2) Uani 1 1 d . . .
C32 C 0.8927(8) 1.6840(7) 0.9618(6) 0.061(3) Uani 1 1 d . . .
H32A H 0.8598 1.6195 0.9591 0.091 Uiso 1 1 calc R . .
H32B H 0.8785 1.7198 0.9994 0.091 Uiso 1 1 calc R . .
H32C H 0.9607 1.7073 0.9771 0.091 Uiso 1 1 calc R . .
C33 C 0.8500(6) 1.7641(5) 0.8706(5) 0.030(2) Uani 1 1 d . . .
C34 C 0.8623(5) 1.8398(5) 0.9236(5) 0.030(2) Uani 1 1 d . . .
H34 H 0.8840 1.8436 0.9753 0.036 Uiso 1 1 calc R . .
C35 C 0.8481(6) 1.9110(6) 0.9134(5) 0.031(2) Uani 1 1 d . . .
C36 C 0.8665(6) 1.9887(6) 0.9704(5) 0.037(2) Uani 1 1 d . . .
C37 C 0.9036(7) 2.0080(7) 1.0549(5) 0.051(3) Uani 1 1 d . . .
H37A H 0.9270 2.0726 1.0816 0.077 Uiso 1 1 calc R . .
H37B H 0.9550 1.9945 1.0658 0.077 Uiso 1 1 calc R . .
H37C H 0.8528 1.9693 1.0722 0.077 Uiso 1 1 calc R . .
C38 C 0.8435(6) 2.0399(6) 0.9340(6) 0.045(2) Uani 1 1 d . . .
H38 H 0.8479 2.0966 0.9571 0.054 Uiso 1 1 calc R . .
C39 C 0.8118(6) 1.9931(6) 0.8551(6) 0.041(2) Uani 1 1 d . . .
C40 C 0.7763(8) 2.0211(7) 0.7922(6) 0.059(3) Uani 1 1 d . . .
H40A H 0.7777 1.9879 0.7443 0.089 Uiso 1 1 calc R . .
H40B H 0.8162 2.0871 0.8030 0.089 Uiso 1 1 calc R . .
H40C H 0.7115 2.0068 0.7876 0.089 Uiso 1 1 calc R . .
C41 C 0.3668(7) 0.8482(6) 0.9475(6) 0.048(3) Uani 1 1 d . . .
H41A H 0.3075 0.7961 0.9445 0.072 Uiso 1 1 calc R . .
H41B H 0.4197 0.8480 0.9806 0.072 Uiso 1 1 calc R . .
H41C H 0.3727 0.8432 0.8964 0.072 Uiso 1 1 calc R . .
C42 C 0.3677(6) 0.9347(6) 0.9792(5) 0.036(2) Uani 1 1 d . . .
C43 C 0.3975(7) 0.9853(6) 1.0569(5) 0.045(2) Uani 1 1 d . . .
H43 H 0.4187 0.9690 1.0989 0.054 Uiso 1 1 calc R . .
C44 C 0.3903(6) 1.0618(6) 1.0607(5) 0.036(2) Uani 1 1 d . . .
C45 C 0.4161(7) 1.1378(7) 1.1308(5) 0.049(3) Uani 1 1 d . . .
H45A H 0.4360 1.1230 1.1761 0.073 Uiso 1 1 calc R . .
H45B H 0.3614 1.1453 1.1313 0.073 Uiso 1 1 calc R . .
H45C H 0.4678 1.1949 1.1306 0.073 Uiso 1 1 calc R . .
C46 C 0.3538(5) 1.0552(5) 0.9837(4) 0.0273(19) Uani 1 1 d . . .
C47 C 0.3354(5) 1.1174(5) 0.9581(5) 0.0288(19) Uani 1 1 d . . .
H47 H 0.3497 1.1702 0.9973 0.035 Uiso 1 1 calc R . .
C48 C 0.2996(6) 1.1157(5) 0.8850(5) 0.030(2) Uani 1 1 d . . .
C49 C 0.2908(6) 1.1858(5) 0.8620(5) 0.031(2) Uani 1 1 d . . .
C50 C 0.3085(7) 1.2743(6) 0.9123(6) 0.051(3) Uani 1 1 d . . .
H50A H 0.3745 1.3211 0.9247 0.077 Uiso 1 1 calc R . .
H50B H 0.2947 1.2661 0.9594 0.077 Uiso 1 1 calc R . .
H50C H 0.2677 1.2937 0.8858 0.077 Uiso 1 1 calc R . .
C51 C 0.2578(5) 1.1541(5) 0.7833(5) 0.030(2) Uani 1 1 d . . .
C52 C 0.2475(5) 1.0662(5) 0.7600(5) 0.030(2) Uani 1 1 d . . .
C53 C 0.2123(7) 1.0032(6) 0.6817(5) 0.045(2) Uani 1 1 d . . .
H53A H 0.2347 0.9593 0.6810 0.067 Uiso 1 1 calc R . .
H53B H 0.2355 1.0384 0.6480 0.067 Uiso 1 1 calc R . .
H53C H 0.1433 0.9702 0.6641 0.067 Uiso 1 1 calc R . .
C54 C 0.2407(6) 1.2007(6) 0.7326(5) 0.033(2) Uani 1 1 d . . .
C55 C 0.2277(6) 1.2383(6) 0.6879(5) 0.031(2) Uani 1 1 d . . .
C56 C 0.2161(6) 1.2855(5) 0.6350(5) 0.030(2) Uani 1 1 d . . .
C57 C 0.1277(6) 1.2525(5) 0.5828(5) 0.0289(19) Uani 1 1 d . . .
H57 H 0.0752 1.1993 0.5832 0.035 Uiso 1 1 calc R . .
C58 C 0.1147(5) 1.2956(5) 0.5299(4) 0.0267(19) Uani 1 1 d . . .
C59 C 0.1940(6) 1.3740(5) 0.5319(5) 0.032(2) Uani 1 1 d . . .
H59 H 0.1870 1.4059 0.4975 0.038 Uiso 1 1 calc R . .
C60 C 0.2820(6) 1.4064(5) 0.5821(5) 0.031(2) Uani 1 1 d . . .
C61 C 0.2926(6) 1.3627(5) 0.6346(5) 0.032(2) Uani 1 1 d . . .
H61 H 0.3527 1.3859 0.6704 0.039 Uiso 1 1 calc R . .
C62 C 0.0180(6) 1.2639(5) 0.4742(5) 0.030(2) Uani 1 1 d . . .
C63 C -0.0610(6) 1.1847(6) 0.4879(5) 0.043(2) Uani 1 1 d . . .
H63A H -0.0650 1.2057 0.5386 0.065 Uiso 1 1 calc R . .
H63B H -0.0478 1.1343 0.4847 0.065 Uiso 1 1 calc R . .
H63C H -0.1210 1.1636 0.4492 0.065 Uiso 1 1 calc R . .
C64 C -0.0032(6) 1.3422(6) 0.4833(6) 0.046(2) Uani 1 1 d . . .
H64A H -0.0045 1.3620 0.5352 0.069 Uiso 1 1 calc R . .
H64B H -0.0646 1.3213 0.4467 0.069 Uiso 1 1 calc R . .
H64C H 0.0458 1.3936 0.4739 0.069 Uiso 1 1 calc R . .
C65 C 0.0187(7) 1.2318(7) 0.3936(5) 0.050(3) Uani 1 1 d . . .
H65A H -0.0423 1.2124 0.3573 0.076 Uiso 1 1 calc R . .
H65B H 0.0304 1.1802 0.3876 0.076 Uiso 1 1 calc R . .
H65C H 0.0686 1.2822 0.3839 0.076 Uiso 1 1 calc R . .
C66 C 0.3617(6) 1.4862(6) 0.5826(5) 0.036(2) Uani 1 1 d . . .
C67 C 0.4324(6) 1.5525(6) 0.5867(5) 0.033(2) Uani 1 1 d . . .
C68 C 0.5776(7) 1.6681(6) 0.7438(5) 0.046(2) Uani 1 1 d . . .
H68A H 0.6399 1.6988 0.7823 0.069 Uiso 1 1 calc R . .
H68B H 0.5463 1.6023 0.7367 0.069 Uiso 1 1 calc R . .
H68C H 0.5397 1.6934 0.7607 0.069 Uiso 1 1 calc R . .
C69 C 0.5883(6) 1.6829(5) 0.6709(5) 0.030(2) Uani 1 1 d . . .
C70 C 0.5207(6) 1.6306(5) 0.5979(5) 0.032(2) Uani 1 1 d . . .
C71 C 0.5580(6) 1.6682(5) 0.5461(5) 0.032(2) Uani 1 1 d . . .
C72 C 0.5147(6) 1.6352(6) 0.4616(5) 0.045(2) Uani 1 1 d . . .
H72A H 0.4615 1.5726 0.4453 0.067 Uiso 1 1 calc R . .
H72B H 0.5618 1.6359 0.4374 0.067 Uiso 1 1 calc R . .
H72C H 0.4925 1.6754 0.4465 0.067 Uiso 1 1 calc R . .
C73 C 0.6491(6) 1.7432(5) 0.5895(5) 0.030(2) Uani 1 1 d . . .
C74 C 0.7163(6) 1.8022(5) 0.5625(5) 0.030(2) Uani 1 1 d . . .
H74 H 0.6958 1.7937 0.5096 0.035 Uiso 1 1 calc R . .
C75 C 0.8082(5) 1.8710(5) 0.6018(4) 0.0251(18) Uani 1 1 d . . .
C76 C 0.8711(6) 1.9337(5) 0.5716(5) 0.032(2) Uani 1 1 d . . .
C77 C 0.8491(7) 1.9384(6) 0.4930(5) 0.041(2) Uani 1 1 d . . .
H77A H 0.8150 1.9721 0.4889 0.061 Uiso 1 1 calc R . .
H77B H 0.8099 1.8762 0.4566 0.061 Uiso 1 1 calc R . .
H77C H 0.9078 1.9699 0.4815 0.061 Uiso 1 1 calc R . .
C78 C 0.9529(6) 1.9886(5) 0.6308(5) 0.034(2) Uani 1 1 d . . .
H78 H 1.0085 2.0375 0.6289 0.041 Uiso 1 1 calc R . .
C79 C 0.9409(6) 1.9605(5) 0.6949(5) 0.032(2) Uani 1 1 d . . .
C80 C 1.0099(6) 1.9981(6) 0.7712(5) 0.045(2) Uani 1 1 d . . .
H80A H 0.9851 2.0194 0.8089 0.068 Uiso 1 1 calc R . .
H80B H 1.0688 2.0496 0.7727 0.068 Uiso 1 1 calc R . .
H80C H 1.0219 1.9504 0.7829 0.068 Uiso 1 1 calc R . .
C81 C 0.1439(10) 0.6414(9) 0.0360(7) 0.083(4) Uani 1 1 d . . .
H81 H 0.1126 0.6239 0.0749 0.100 Uiso 1 1 calc R . .
C82 C 0.2238(7) 0.6349(7) 0.4264(6) 0.057(3) Uani 1 1 d . . .
H82 H 0.2437 0.6376 0.3799 0.069 Uiso 1 1 calc R . .
C83 C 0.3903(10) 0.5514(9) 0.1711(8) 0.087(4) Uani 1 1 d . . .
H83 H 0.3270 0.5466 0.1592 0.105 Uiso 1 1 calc R . .
C85 C 0.5508(9) 0.9046(11) 0.4167(9) 0.101(5) Uani 1 1 d . . .
H85 H 0.5291 0.9336 0.3822 0.121 Uiso 1 1 calc R . .
N1 N 0.2159(5) 0.8089(4) 0.7692(4) 0.0300(16) Uani 1 1 d . . .
N2 N 0.3938(5) 0.9546(4) 0.7698(4) 0.0312(17) Uani 1 1 d . . .
N3 N 0.8215(5) 1.7474(4) 0.7928(4) 0.0304(16) Uani 1 1 d . . .
N4 N 0.8147(5) 1.9162(4) 0.8423(4) 0.0315(17) Uani 1 1 d . . .
N5 N 0.3421(4) 0.9763(4) 0.9347(4) 0.0259(15) Uani 1 1 d . . .
N6 N 0.2729(4) 1.0429(4) 0.8209(4) 0.0260(15) Uani 1 1 d . . .
N7 N 0.6666(4) 1.7512(4) 0.6661(4) 0.0294(16) Uani 1 1 d . . .
N8 N 0.8540(5) 1.8903(4) 0.6779(4) 0.0291(16) Uani 1 1 d . . .
Cl1 Cl 0.2020(3) 0.7575(2) 0.0622(2) 0.1123(14) Uani 1 1 d . . .
Cl2 Cl 0.0588(4) 0.5906(3) -0.0493(3) 0.1424(19) Uani 1 1 d . . .
Cl3 Cl 0.2243(4) 0.6018(4) 0.0392(3) 0.1308(17) Uani 1 1 d . . .
Cl4 Cl 0.2344(2) 0.7397(2) 0.4691(3) 0.0981(12) Uani 1 1 d . . .
Cl5 Cl 0.1071(2) 0.5460(2) 0.39909(17) 0.0694(8) Uani 1 1 d . . .
Cl6 Cl 0.2959(2) 0.6118(2) 0.48802(17) 0.0694(8) Uani 1 1 d . . .
Cl7 Cl 0.4686(6) 0.6514(3) 0.1591(3) 0.184(3) Uani 1 1 d . . .
Cl8 Cl 0.3814(4) 0.4591(3) 0.1084(3) 0.1388(18) Uani 1 1 d . . .
Cl9 Cl 0.4250(3) 0.5572(3) 0.2643(2) 0.1069(13) Uani 1 1 d . . .
C84 C 0.3446(11) 0.5715(8) 0.8857(8) 0.097(8) Uani 0.648(17) 1 d PD A 1
H84 H 0.2978 0.5410 0.9111 0.116 Uiso 0.648(17) 1 calc PR A 1
Cl10 Cl 0.2988(10) 0.6177(5) 0.8336(7) 0.182(7) Uani 0.648(17) 1 d PD A 1
Cl11 Cl 0.3553(8) 0.4887(7) 0.8338(7) 0.157(5) Uani 0.648(17) 1 d PD A 1
Cl12 Cl 0.4430(12) 0.6481(11) 0.9556(8) 0.238(10) Uani 0.648(17) 1 d PD A 1
Cl13 Cl 0.5826(3) 0.8337(3) 0.3633(2) 0.1160(14) Uani 1 1 d . . .
Cl14 Cl 0.4566(4) 0.8403(5) 0.4440(3) 0.165(2) Uani 1 1 d . . .
Cl15 Cl 0.6457(4) 0.9906(4) 0.4894(4) 0.198(3) Uani 1 1 d . . .
Co1 Co 0.29974(8) 0.94200(7) 0.82297(6) 0.0282(3) Uani 1 1 d . . .
Co2 Co 0.79032(8) 1.82787(7) 0.74457(6) 0.0287(3) Uani 1 1 d . . .
C84B C 0.405(2) 0.5957(11) 0.8756(12) 0.30(7) Uani 0.352(17) 1 d PD A 2
H84B H 0.4604 0.6032 0.8589 0.360 Uiso 0.352(17) 1 calc PR A 2
Cl16 Cl 0.3406(17) 0.6166(16) 0.8119(11) 0.28(2) Uani 0.352(17) 1 d PD A 2
Cl17 Cl 0.350(2) 0.4887(9) 0.876(2) 0.39(3) Uani 0.352(17) 1 d PD A 2
Cl18 Cl 0.4488(8) 0.6717(10) 0.9619(9) 0.082(5) Uani 0.352(17) 1 d PD A 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'
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 110.8(8) . . ?
N1 C2 C1 121.9(8) . . ?
C3 C2 C1 127.3(8) . . ?
C4 C3 C2 109.6(8) . . ?
C4 C3 H3 125.2 . . ?
C2 C3 H3 125.2 . . ?
C3 C4 C6 103.7(8) . . ?
C3 C4 C5 129.5(8) . . ?
C6 C4 C5 126.8(9) . . ?
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 124.8(7) . . ?
C7 C6 C4 125.4(8) . . ?
N1 C6 C4 109.7(7) . . ?
C6 C7 C8 129.0(8) . . ?
C6 C7 H7 115.5 . . ?
C8 C7 H7 115.5 . . ?
C7 C8 N2 123.2(8) . . ?
C7 C8 C9 127.2(8) . . ?
N2 C8 C9 109.5(7) . . ?
C11 C9 C8 105.4(7) . . ?
C11 C9 C10 127.4(8) . . ?
C8 C9 C10 127.1(8) . . ?
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 C14 130.5(8) . . ?
C9 C11 C12 108.3(7) . . ?
C14 C11 C12 121.2(8) . . ?
N2 C12 C11 108.8(7) . . ?
N2 C12 C13 122.9(7) . . ?
C11 C12 C13 128.3(7) . . ?
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 172.0(9) . . ?
C14 C15 C16 172.2(10) . . ?
C17 C16 C21 119.5(8) . . ?
C17 C16 C15 121.8(7) . . ?
C21 C16 C15 118.5(8) . . ?
C16 C17 C18 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 117.5(7) . . ?
C19 C18 C22 120.3(8) . . ?
C17 C18 C22 122.1(7) . . ?
C20 C19 C18 122.3(8) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 119.5(8) . . ?
C19 C20 C26 120.7(8) . . ?
C21 C20 C26 119.8(8) . . ?
C20 C21 C16 119.3(8) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
C23 C22 C24 108.4(9) . . ?
C23 C22 C25 107.5(8) . . ?
C24 C22 C25 110.9(9) . . ?
C23 C22 C18 112.7(8) . . ?
C24 C22 C18 108.4(8) . . ?
C25 C22 C18 109.0(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C20 177.7(10) . . ?
C26 C27 C30 178.3(10) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 109.5(8) . . ?
N3 C29 C28 122.9(7) . . ?
C30 C29 C28 127.6(8) . . ?
C31 C30 C29 107.2(7) . . ?
C31 C30 C27 128.2(8) . . ?
C29 C30 C27 124.6(8) . . ?
C30 C31 C33 106.6(7) . . ?
C30 C31 C32 126.2(8) . . ?
C33 C31 C32 127.2(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 123.8(7) . . ?
C34 C33 C31 126.6(8) . . ?
N3 C33 C31 109.6(7) . . ?
C33 C34 C35 130.2(8) . . ?
C33 C34 H34 114.9 . . ?
C35 C34 H34 114.9 . . ?
N4 C35 C34 123.3(7) . . ?
N4 C35 C36 109.4(7) . . ?
C34 C35 C36 127.2(8) . . ?
C38 C36 C35 106.5(8) . . ?
C38 C36 C37 128.2(8) . . ?
C35 C36 C37 125.3(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C39 107.0(8) . . ?
C36 C38 H38 126.5 . . ?
C39 C38 H38 126.5 . . ?
N4 C39 C38 111.0(8) . . ?
N4 C39 C40 122.0(9) . . ?
C38 C39 C40 127.0(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C43 111.2(8) . . ?
N5 C42 C41 122.0(8) . . ?
C43 C42 C41 126.8(8) . . ?
C44 C43 C42 107.7(8) . . ?
C44 C43 H43 126.2 . . ?
C42 C43 H43 126.2 . . ?
C43 C44 C46 105.5(8) . . ?
C43 C44 C45 127.6(8) . . ?
C46 C44 C45 126.9(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N5 122.9(7) . . ?
C47 C46 C44 127.3(8) . . ?
N5 C46 C44 109.8(7) . . ?
C46 C47 C48 130.7(8) . . ?
C46 C47 H47 114.7 . . ?
C48 C47 H47 114.7 . . ?
C47 C48 N6 122.5(7) . . ?
C47 C48 C49 127.9(8) . . ?
N6 C48 C49 109.4(7) . . ?
C51 C49 C48 106.2(7) . . ?
C51 C49 C50 126.5(7) . . ?
C48 C49 C50 127.2(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 C52 107.2(7) . . ?
C49 C51 C54 128.2(7) . . ?
C52 C51 C54 124.5(8) . . ?
N6 C52 C51 110.5(7) . . ?
N6 C52 C53 121.6(7) . . ?
C51 C52 C53 127.9(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C51 177.4(9) . . ?
C54 C55 C56 177.7(9) . . ?
C61 C56 C57 119.5(7) . . ?
C61 C56 C55 120.2(7) . . ?
C57 C56 C55 120.3(7) . . ?
C58 C57 C56 121.6(7) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C57 C58 C59 117.0(7) . . ?
C57 C58 C62 123.0(7) . . ?
C59 C58 C62 119.8(7) . . ?
C60 C59 C58 122.0(7) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C59 C60 C61 119.6(7) . . ?
C59 C60 C66 120.9(7) . . ?
C61 C60 C66 119.5(7) . . ?
C56 C61 C60 120.2(8) . . ?
C56 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C65 C62 C64 109.8(7) . . ?
C65 C62 C63 108.6(7) . . ?
C64 C62 C63 107.6(7) . . ?
C65 C62 C58 108.5(7) . . ?
C64 C62 C58 110.5(7) . . ?
C63 C62 C58 111.8(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C60 175.7(9) . . ?
C66 C67 C70 174.7(9) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 C70 110.6(7) . . ?
N7 C69 C68 123.0(8) . . ?
C70 C69 C68 126.4(8) . . ?
C71 C70 C69 107.7(7) . . ?
C71 C70 C67 130.4(8) . . ?
C69 C70 C67 121.9(8) . . ?
C70 C71 C73 105.5(7) . . ?
C70 C71 C72 127.8(8) . . ?
C73 C71 C72 126.7(7) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N7 C73 C74 122.0(7) . . ?
N7 C73 C71 110.5(7) . . ?
C74 C73 C71 127.6(8) . . ?
C75 C74 C73 129.4(8) . . ?
C75 C74 H74 115.3 . . ?
C73 C74 H74 115.3 . . ?
C74 C75 N8 124.6(7) . . ?
C74 C75 C76 126.3(7) . . ?
N8 C75 C76 109.1(7) . . ?
C78 C76 C75 105.4(7) . . ?
C78 C76 C77 128.1(8) . . ?
C75 C76 C77 126.5(8) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 C79 108.3(7) . . ?
C76 C78 H78 125.9 . . ?
C79 C78 H78 125.9 . . ?
N8 C79 C78 110.3(7) . . ?
N8 C79 C80 121.6(7) . . ?
C78 C79 C80 128.1(8) . . ?
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 . . ?
Cl2 C81 Cl1 113.3(7) . . ?
Cl2 C81 Cl3 111.7(8) . . ?
Cl1 C81 Cl3 110.0(8) . . ?
Cl2 C81 H81 107.1 . . ?
Cl1 C81 H81 107.1 . . ?
Cl3 C81 H81 107.1 . . ?
Cl4 C82 Cl6 110.8(6) . . ?
Cl4 C82 Cl5 111.0(6) . . ?
Cl6 C82 Cl5 109.2(6) . . ?
Cl4 C82 H82 108.6 . . ?
Cl6 C82 H82 108.6 . . ?
Cl5 C82 H82 108.6 . . ?
Cl9 C83 Cl8 113.3(8) . . ?
Cl9 C83 Cl7 109.2(8) . . ?
Cl8 C83 Cl7 109.7(8) . . ?
Cl9 C83 H83 108.2 . . ?
Cl8 C83 H83 108.2 . . ?
Cl7 C83 H83 108.2 . . ?
Cl15 C85 Cl14 114.6(9) . . ?
Cl15 C85 Cl13 110.5(8) . . ?
Cl14 C85 Cl13 110.4(9) . . ?
Cl15 C85 H85 107.0 . . ?
Cl14 C85 H85 107.0 . . ?
Cl13 C85 H85 107.0 . . ?
C2 N1 C6 106.2(7) . . ?
C2 N1 Co1 130.0(6) . . ?
C6 N1 Co1 123.4(5) . . ?
C12 N2 C8 108.0(7) . . ?
C12 N2 Co1 127.6(6) . . ?
C8 N2 Co1 124.4(5) . . ?
C29 N3 C33 107.1(7) . . ?
C29 N3 Co2 129.0(6) . . ?
C33 N3 Co2 123.7(5) . . ?
C39 N4 C35 106.1(7) . . ?
C39 N4 Co2 129.7(6) . . ?
C35 N4 Co2 123.9(5) . . ?
C42 N5 C46 105.8(7) . . ?
C42 N5 Co1 129.9(6) . . ?
C46 N5 Co1 124.2(5) . . ?
C52 N6 C48 106.7(6) . . ?
C52 N6 Co1 127.7(6) . . ?
C48 N6 Co1 123.9(5) . . ?
C69 N7 C73 105.8(7) . . ?
C69 N7 Co2 127.9(5) . . ?
C73 N7 Co2 124.9(5) . . ?
C79 N8 C75 106.9(6) . . ?
C79 N8 Co2 130.0(6) . . ?
C75 N8 Co2 122.9(5) . . ?
Cl10 C84 Cl12 113.3(8) . . ?
Cl10 C84 Cl11 113.3(9) . . ?
Cl12 C84 Cl11 112.5(8) . . ?
Cl10 C84 H84 105.7 . . ?
Cl12 C84 H84 105.6 . . ?
Cl11 C84 H84 105.5 . . ?
N5 Co1 N6 94.8(3) . . ?
N5 Co1 N2 118.1(3) . . ?
N6 Co1 N2 107.6(3) . . ?
N5 Co1 N1 114.6(3) . . ?
N6 Co1 N1 128.6(3) . . ?
N2 Co1 N1 94.7(3) . . ?
N7 Co2 N8 95.3(3) . . ?
N7 Co2 N4 124.0(3) . . ?
N8 Co2 N4 111.9(3) . . ?
N7 Co2 N3 108.2(3) . . ?
N8 Co2 N3 125.1(3) . . ?
N4 Co2 N3 94.9(3) . . ?
Cl17 C84B Cl16 113.0(10) . . ?
Cl17 C84B Cl18 112.6(10) . . ?
Cl16 C84B Cl18 112.9(10) . . ?
Cl17 C84B H84B 106.1 . . ?
Cl16 C84B H84B 105.7 . . ?
Cl18 C84B H84B 105.8 . . ?
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(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.336(10) . ?
C2 C3 1.385(12) . ?
C3 C4 1.367(13) . ?
C3 H3 0.9500 . ?
C4 C6 1.448(12) . ?
C4 C5 1.456(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.386(12) . ?
C6 N1 1.387(11) . ?
C7 C8 1.389(12) . ?
C7 H7 0.9500 . ?
C8 N2 1.396(11) . ?
C8 C9 1.421(12) . ?
C9 C11 1.394(12) . ?
C9 C10 1.487(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.424(13) . ?
C11 C12 1.429(12) . ?
C12 N2 1.347(10) . ?
C12 C13 1.478(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.185(11) . ?
C15 C16 1.439(12) . ?
C16 C17 1.387(12) . ?
C16 C21 1.398(11) . ?
C17 C18 1.387(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(11) . ?
C18 C22 1.534(12) . ?
C19 C20 1.382(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(12) . ?
C20 C26 1.407(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.518(13) . ?
C22 C24 1.527(14) . ?
C22 C25 1.530(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.222(12) . ?
C27 C30 1.416(12) . ?
C28 C29 1.470(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.351(10) . ?
C29 C30 1.413(12) . ?
C30 C31 1.380(12) . ?
C31 C33 1.399(11) . ?
C31 C32 1.491(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.381(11) . ?
C33 N3 1.381(10) . ?
C34 C35 1.388(11) . ?
C34 H34 0.9500 . ?
C35 N4 1.387(10) . ?
C35 C36 1.407(12) . ?
C36 C38 1.353(13) . ?
C36 C37 1.505(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.411(13) . ?
C38 H38 0.9500 . ?
C39 N4 1.321(10) . ?
C39 C40 1.483(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.483(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N5 1.330(10) . ?
C42 C43 1.409(13) . ?
C43 C44 1.362(12) . ?
C43 H43 0.9500 . ?
C44 C46 1.424(11) . ?
C44 C45 1.498(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.382(11) . ?
C46 N5 1.391(10) . ?
C47 C48 1.384(11) . ?
C47 H47 0.9500 . ?
C48 N6 1.389(10) . ?
C48 C49 1.415(11) . ?
C49 C51 1.381(11) . ?
C49 C50 1.492(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.411(11) . ?
C51 C54 1.428(12) . ?
C52 N6 1.344(10) . ?
C52 C53 1.475(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.201(11) . ?
C55 C56 1.441(12) . ?
C56 C61 1.378(11) . ?
C56 C57 1.397(11) . ?
C57 C58 1.393(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(11) . ?
C58 C62 1.534(11) . ?
C59 C60 1.378(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(11) . ?
C60 C66 1.424(12) . ?
C61 H61 0.9500 . ?
C62 C65 1.518(12) . ?
C62 C64 1.524(12) . ?
C62 C63 1.530(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.199(11) . ?
C67 C70 1.428(12) . ?
C68 C69 1.478(12) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N7 1.351(10) . ?
C69 C70 1.412(12) . ?
C70 C71 1.374(11) . ?
C71 C73 1.420(11) . ?
C71 C72 1.492(12) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N7 1.386(10) . ?
C73 C74 1.402(11) . ?
C74 C75 1.383(11) . ?
C74 H74 0.9500 . ?
C75 N8 1.386(10) . ?
C75 C76 1.434(11) . ?
C76 C78 1.364(12) . ?
C76 C77 1.487(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.406(11) . ?
C78 H78 0.9500 . ?
C79 N8 1.335(10) . ?
C79 C80 1.468(12) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 Cl2 1.686(13) . ?
C81 Cl1 1.696(13) . ?
C81 Cl3 1.750(14) . ?
C81 H81 1.0000 . ?
C82 Cl4 1.737(11) . ?
C82 Cl6 1.741(11) . ?
C82 Cl5 1.751(11) . ?
C82 H82 1.0000 . ?
C83 Cl9 1.711(13) . ?
C83 Cl8 1.712(14) . ?
C83 Cl7 1.730(14) . ?
C83 H83 1.0000 . ?
C85 Cl15 1.693(16) . ?
C85 Cl14 1.720(14) . ?
C85 Cl13 1.757(17) . ?
C85 H85 1.0000 . ?
N1 Co1 1.982(6) . ?
N2 Co1 1.980(7) . ?
N3 Co2 1.992(6) . ?
N4 Co2 1.984(7) . ?
N5 Co1 1.965(6) . ?
N6 Co1 1.979(6) . ?
N7 Co2 1.960(6) . ?
N8 Co2 1.977(6) . ?
C84 Cl10 1.654(9) . ?
C84 Cl12 1.655(9) . ?
C84 Cl11 1.662(10) . ?
C84 H84 1.0000 . ?
C84B Cl17 1.657(11) . ?
C84B Cl16 1.657(11) . ?
C84B Cl18 1.659(11) . ?
C84B H84B 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(11) . . . . ?
C1 C2 C3 C4 179.7(9) . . . . ?
C2 C3 C4 C6 0.2(10) . . . . ?
C2 C3 C4 C5 -177.2(9) . . . . ?
C3 C4 C6 C7 177.4(8) . . . . ?
C5 C4 C6 C7 -5.1(15) . . . . ?
C3 C4 C6 N1 -0.2(9) . . . . ?
C5 C4 C6 N1 177.2(9) . . . . ?
N1 C6 C7 C8 -0.4(14) . . . . ?
C4 C6 C7 C8 -177.8(8) . . . . ?
C6 C7 C8 N2 -0.2(14) . . . . ?
C6 C7 C8 C9 -176.5(8) . . . . ?
C7 C8 C9 C11 176.6(8) . . . . ?
N2 C8 C9 C11 -0.1(9) . . . . ?
C7 C8 C9 C10 -5.9(14) . . . . ?
N2 C8 C9 C10 177.5(8) . . . . ?
C8 C9 C11 C14 -179.2(8) . . . . ?
C10 C9 C11 C14 3.3(15) . . . . ?
C8 C9 C11 C12 0.2(9) . . . . ?
C10 C9 C11 C12 -177.3(8) . . . . ?
C9 C11 C12 N2 -0.3(9) . . . . ?
C14 C11 C12 N2 179.2(7) . . . . ?
C9 C11 C12 C13 178.2(8) . . . . ?
C14 C11 C12 C13 -2.4(13) . . . . ?
C21 C16 C17 C18 3.1(13) . . . . ?
C15 C16 C17 C18 -172.1(8) . . . . ?
C16 C17 C18 C19 -2.0(12) . . . . ?
C16 C17 C18 C22 174.7(8) . . . . ?
C17 C18 C19 C20 -1.0(13) . . . . ?
C22 C18 C19 C20 -177.8(8) . . . . ?
C18 C19 C20 C21 2.8(13) . . . . ?
C18 C19 C20 C26 -178.9(8) . . . . ?
C19 C20 C21 C16 -1.7(13) . . . . ?
C26 C20 C21 C16 -179.9(8) . . . . ?
C17 C16 C21 C20 -1.2(13) . . . . ?
C15 C16 C21 C20 174.1(8) . . . . ?
C19 C18 C22 C23 -172.2(8) . . . . ?
C17 C18 C22 C23 11.2(12) . . . . ?
C19 C18 C22 C24 67.9(11) . . . . ?
C17 C18 C22 C24 -108.7(10) . . . . ?
C19 C18 C22 C25 -52.9(11) . . . . ?
C17 C18 C22 C25 130.5(9) . . . . ?
N3 C29 C30 C31 1.2(10) . . . . ?
C28 C29 C30 C31 -176.8(9) . . . . ?
N3 C29 C30 C27 -178.2(8) . . . . ?
C28 C29 C30 C27 3.8(14) . . . . ?
C29 C30 C31 C33 -0.4(10) . . . . ?
C27 C30 C31 C33 178.9(9) . . . . ?
C29 C30 C31 C32 -179.6(9) . . . . ?
C27 C30 C31 C32 -0.2(16) . . . . ?
C30 C31 C33 C34 177.7(8) . . . . ?
C32 C31 C33 C34 -3.1(15) . . . . ?
C30 C31 C33 N3 -0.5(10) . . . . ?
C32 C31 C33 N3 178.6(9) . . . . ?
N3 C33 C34 C35 1.8(14) . . . . ?
C31 C33 C34 C35 -176.2(9) . . . . ?
C33 C34 C35 N4 1.5(14) . . . . ?
C33 C34 C35 C36 -176.7(9) . . . . ?
N4 C35 C36 C38 0.5(10) . . . . ?
C34 C35 C36 C38 179.0(8) . . . . ?
N4 C35 C36 C37 180.0(8) . . . . ?
C34 C35 C36 C37 -1.6(14) . . . . ?
C35 C36 C38 C39 -0.3(10) . . . . ?
C37 C36 C38 C39 -179.7(9) . . . . ?
C36 C38 C39 N4 -0.1(11) . . . . ?
C36 C38 C39 C40 178.1(9) . . . . ?
N5 C42 C43 C44 -0.2(11) . . . . ?
C41 C42 C43 C44 177.5(9) . . . . ?
C42 C43 C44 C46 1.1(10) . . . . ?
C42 C43 C44 C45 -178.3(9) . . . . ?
C43 C44 C46 C47 -179.0(8) . . . . ?
C45 C44 C46 C47 0.4(14) . . . . ?
C43 C44 C46 N5 -1.7(9) . . . . ?
C45 C44 C46 N5 177.7(8) . . . . ?
N5 C46 C47 C48 3.5(14) . . . . ?
C44 C46 C47 C48 -179.5(9) . . . . ?
C46 C47 C48 N6 1.4(14) . . . . ?
C46 C47 C48 C49 -173.4(8) . . . . ?
C47 C48 C49 C51 175.7(8) . . . . ?
N6 C48 C49 C51 0.4(9) . . . . ?
C47 C48 C49 C50 -7.2(14) . . . . ?
N6 C48 C49 C50 177.5(8) . . . . ?
C48 C49 C51 C52 -0.2(9) . . . . ?
C50 C49 C51 C52 -177.3(8) . . . . ?
C48 C49 C51 C54 -177.3(8) . . . . ?
C50 C49 C51 C54 5.6(14) . . . . ?
C49 C51 C52 N6 -0.1(9) . . . . ?
C54 C51 C52 N6 177.1(7) . . . . ?
C49 C51 C52 C53 178.4(8) . . . . ?
C54 C51 C52 C53 -4.3(14) . . . . ?
C61 C56 C57 C58 0.0(12) . . . . ?
C55 C56 C57 C58 -178.7(8) . . . . ?
C56 C57 C58 C59 -0.5(12) . . . . ?
C56 C57 C58 C62 -177.0(7) . . . . ?
C57 C58 C59 C60 1.8(12) . . . . ?
C62 C58 C59 C60 178.4(8) . . . . ?
C58 C59 C60 C61 -2.5(13) . . . . ?
C58 C59 C60 C66 179.6(8) . . . . ?
C57 C56 C61 C60 -0.7(12) . . . . ?
C55 C56 C61 C60 178.0(8) . . . . ?
C59 C60 C61 C56 1.9(13) . . . . ?
C66 C60 C61 C56 179.8(8) . . . . ?
C57 C58 C62 C65 -116.0(9) . . . . ?
C59 C58 C62 C65 67.6(9) . . . . ?
C57 C58 C62 C64 123.6(8) . . . . ?
C59 C58 C62 C64 -52.8(10) . . . . ?
C57 C58 C62 C63 3.8(11) . . . . ?
C59 C58 C62 C63 -172.6(8) . . . . ?
N7 C69 C70 C71 -0.5(9) . . . . ?
C68 C69 C70 C71 178.9(8) . . . . ?
N7 C69 C70 C67 178.3(7) . . . . ?
C68 C69 C70 C67 -2.3(13) . . . . ?
C69 C70 C71 C73 0.5(9) . . . . ?
C67 C70 C71 C73 -178.1(8) . . . . ?
C69 C70 C71 C72 177.6(8) . . . . ?
C67 C70 C71 C72 -1.1(15) . . . . ?
C70 C71 C73 N7 -0.4(9) . . . . ?
C72 C71 C73 N7 -177.5(8) . . . . ?
C70 C71 C73 C74 178.3(8) . . . . ?
C72 C71 C73 C74 1.2(14) . . . . ?
N7 C73 C74 C75 4.3(13) . . . . ?
C71 C73 C74 C75 -174.2(8) . . . . ?
C73 C74 C75 N8 4.9(13) . . . . ?
C73 C74 C75 C76 -174.9(8) . . . . ?
C74 C75 C76 C78 179.9(8) . . . . ?
N8 C75 C76 C78 0.0(9) . . . . ?
C74 C75 C76 C77 1.6(13) . . . . ?
N8 C75 C76 C77 -178.2(8) . . . . ?
C75 C76 C78 C79 0.2(9) . . . . ?
C77 C76 C78 C79 178.4(8) . . . . ?
C76 C78 C79 N8 -0.4(10) . . . . ?
C76 C78 C79 C80 179.0(9) . . . . ?
C3 C2 N1 C6 -0.1(10) . . . . ?
C1 C2 N1 C6 -179.9(8) . . . . ?
C3 C2 N1 Co1 -172.4(6) . . . . ?
C1 C2 N1 Co1 7.8(13) . . . . ?
C7 C6 N1 C2 -177.4(8) . . . . ?
C4 C6 N1 C2 0.2(9) . . . . ?
C7 C6 N1 Co1 -4.5(11) . . . . ?
C4 C6 N1 Co1 173.2(5) . . . . ?
C11 C12 N2 C8 0.2(9) . . . . ?
C13 C12 N2 C8 -178.3(7) . . . . ?
C11 C12 N2 Co1 177.5(5) . . . . ?
C13 C12 N2 Co1 -1.1(11) . . . . ?
C7 C8 N2 C12 -176.9(8) . . . . ?
C9 C8 N2 C12 -0.1(9) . . . . ?
C7 C8 N2 Co1 5.7(11) . . . . ?
C9 C8 N2 Co1 -177.5(5) . . . . ?
C30 C29 N3 C33 -1.5(9) . . . . ?
C28 C29 N3 C33 176.6(8) . . . . ?
C30 C29 N3 Co2 -176.5(6) . . . . ?
C28 C29 N3 Co2 1.6(12) . . . . ?
C34 C33 N3 C29 -177.0(8) . . . . ?
C31 C33 N3 C29 1.3(9) . . . . ?
C34 C33 N3 Co2 -1.7(11) . . . . ?
C31 C33 N3 Co2 176.6(6) . . . . ?
C38 C39 N4 C35 0.4(10) . . . . ?
C40 C39 N4 C35 -177.9(9) . . . . ?
C38 C39 N4 Co2 -173.9(6) . . . . ?
C40 C39 N4 Co2 7.8(13) . . . . ?
C34 C35 N4 C39 -179.1(8) . . . . ?
C36 C35 N4 C39 -0.6(9) . . . . ?
C34 C35 N4 Co2 -4.4(11) . . . . ?
C36 C35 N4 Co2 174.2(5) . . . . ?
C43 C42 N5 C46 -0.8(9) . . . . ?
C41 C42 N5 C46 -178.7(8) . . . . ?
C43 C42 N5 Co1 177.2(6) . . . . ?
C41 C42 N5 Co1 -0.6(12) . . . . ?
C47 C46 N5 C42 179.0(8) . . . . ?
C44 C46 N5 C42 1.6(9) . . . . ?
C47 C46 N5 Co1 0.8(11) . . . . ?
C44 C46 N5 Co1 -176.6(5) . . . . ?
C51 C52 N6 C48 0.4(9) . . . . ?
C53 C52 N6 C48 -178.3(8) . . . . ?
C51 C52 N6 Co1 -165.2(5) . . . . ?
C53 C52 N6 Co1 16.1(11) . . . . ?
C47 C48 N6 C52 -176.1(7) . . . . ?
C49 C48 N6 C52 -0.5(9) . . . . ?
C47 C48 N6 Co1 -9.8(11) . . . . ?
C49 C48 N6 Co1 165.8(5) . . . . ?
C70 C69 N7 C73 0.3(9) . . . . ?
C68 C69 N7 C73 -179.1(8) . . . . ?
C70 C69 N7 Co2 -166.4(6) . . . . ?
C68 C69 N7 Co2 14.2(11) . . . . ?
C74 C73 N7 C69 -178.7(7) . . . . ?
C71 C73 N7 C69 0.1(9) . . . . ?
C74 C73 N7 Co2 -11.5(10) . . . . ?
C71 C73 N7 Co2 167.2(5) . . . . ?
C78 C79 N8 C75 0.4(9) . . . . ?
C80 C79 N8 C75 -179.0(8) . . . . ?
C78 C79 N8 Co2 -173.8(5) . . . . ?
C80 C79 N8 Co2 6.8(12) . . . . ?
C74 C75 N8 C79 179.9(8) . . . . ?
C76 C75 N8 C79 -0.3(9) . . . . ?
C74 C75 N8 Co2 -5.4(11) . . . . ?
C76 C75 N8 Co2 174.4(5) . . . . ?
C42 N5 Co1 N6 176.0(7) . . . . ?
C46 N5 Co1 N6 -6.3(6) . . . . ?
C42 N5 Co1 N2 -71.1(8) . . . . ?
C46 N5 Co1 N2 106.6(6) . . . . ?
C42 N5 Co1 N1 39.2(8) . . . . ?
C46 N5 Co1 N1 -143.0(6) . . . . ?
C52 N6 Co1 N5 174.0(6) . . . . ?
C48 N6 Co1 N5 10.6(6) . . . . ?
C52 N6 Co1 N2 52.4(7) . . . . ?
C48 N6 Co1 N2 -110.9(6) . . . . ?
C52 N6 Co1 N1 -58.9(8) . . . . ?
C48 N6 Co1 N1 137.7(6) . . . . ?
C12 N2 Co1 N5 -63.5(7) . . . . ?
C8 N2 Co1 N5 113.4(6) . . . . ?
C12 N2 Co1 N6 42.2(7) . . . . ?
C8 N2 Co1 N6 -141.0(6) . . . . ?
C12 N2 Co1 N1 175.3(6) . . . . ?
C8 N2 Co1 N1 -7.9(6) . . . . ?
C2 N1 Co1 N5 54.4(8) . . . . ?
C6 N1 Co1 N5 -116.7(6) . . . . ?
C2 N1 Co1 N6 -64.6(8) . . . . ?
C6 N1 Co1 N6 124.3(6) . . . . ?
C2 N1 Co1 N2 178.4(7) . . . . ?
C6 N1 Co1 N2 7.2(6) . . . . ?
C69 N7 Co2 N8 173.1(7) . . . . ?
C73 N7 Co2 N8 8.8(6) . . . . ?
C69 N7 Co2 N4 -65.9(7) . . . . ?
C73 N7 Co2 N4 129.8(6) . . . . ?
C69 N7 Co2 N3 43.4(7) . . . . ?
C73 N7 Co2 N3 -120.9(6) . . . . ?
C79 N8 Co2 N7 172.8(7) . . . . ?
C75 N8 Co2 N7 -0.7(6) . . . . ?
C79 N8 Co2 N4 42.8(8) . . . . ?
C75 N8 Co2 N4 -130.7(6) . . . . ?
C79 N8 Co2 N3 -70.6(8) . . . . ?
C75 N8 Co2 N3 116.0(6) . . . . ?
C39 N4 Co2 N7 -67.3(8) . . . . ?
C35 N4 Co2 N7 119.3(6) . . . . ?
C39 N4 Co2 N8 45.8(8) . . . . ?
C35 N4 Co2 N8 -127.6(6) . . . . ?
C39 N4 Co2 N3 176.9(7) . . . . ?
C35 N4 Co2 N3 3.5(6) . . . . ?
C29 N3 Co2 N7 45.4(7) . . . . ?
C33 N3 Co2 N7 -128.8(6) . . . . ?
C29 N3 Co2 N8 -65.1(8) . . . . ?
C33 N3 Co2 N8 120.7(6) . . . . ?
C29 N3 Co2 N4 173.7(7) . . . . ?
C33 N3 Co2 N4 -0.6(6) . . . . ?
