#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:46:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179127 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308923.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_4308923
loop_
_publ_author_name
'Roger Guilard'
'Fabien Burdet'
'Jean-Michel Barbe'
'Claude P. Gros'
'Enrique Espinosa'
'Jianguo Shao'
'Zhongping Ou'
'Riqiang Zhan'
'Karl M. Kadish'
_publ_contact_author
; Pr. Roger Guilard,
  LIMSAG, CNRS UMR 5633, 
  Universite de Bourgogne, Faculte des Sciences, 
  6 boulevard Gabriel, 21100 Dijon, 
  France 
;
_publ_contact_author_email       Roger.Guilard@u-bourgogne.fr
_publ_contact_author_fax         '+33 3 80 39 61 17'
_publ_contact_author_phone       '+33 3 80 39 61 11'
_publ_section_title
;
Heterobimetallic Complexes of Cobalt(IV) Porphyrin-Corrole Dyads.
Synthesis, Physicochemical Properties, and X-ray Structural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3972
_journal_page_last               3983
_journal_paper_doi               10.1021/ic0501622
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'C89 H71 Cl2 Co Fe N8,0.5(C7 H16),0.5(C H2 Cl2),2(H2 O)'
_chemical_formula_sum            'C93 H84 Cl3 Co Fe N8 O2'
_chemical_formula_weight         1566.81
_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                93.7800(10)
_cell_angle_beta                 111.1430(10)
_cell_angle_gamma                97.4630(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8463(3)
_cell_length_b                   16.8164(5)
_cell_length_c                   17.9072(6)
_cell_measurement_reflns_used    25659
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.70
_cell_volume                     3827.19(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25659
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.098
_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     1049
_refine_ls_number_reflns         13889
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1114P)²+9.7247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                9677
_reflns_number_total             13889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0501622si20050130_090453.cif
_cod_data_source_block           fab115
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308923
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
Co1 Co 0.83714(5) 0.18905(4) 0.84566(4) 0.0286(2) Uani 1 1 d . A 1
Fe1 Fe 0.83607(5) 0.15682(4) 0.61441(4) 0.0307(2) Uani 1 1 d . A 1
Cl1 Cl 0.86524(15) 0.21411(11) 0.97889(12) 0.0689(5) Uani 1 1 d . A 1
Cl2 Cl 0.79896(11) 0.12575(8) 0.48182(8) 0.0416(3) Uani 1 1 d . A 1
N1 N 0.9622(3) 0.2507(2) 0.8507(3) 0.0324(10) Uani 1 1 d . A 1
N2 N 0.8963(3) 0.0942(2) 0.8559(2) 0.0287(9) Uani 1 1 d . A 1
N3 N 0.7000(3) 0.1344(2) 0.8208(2) 0.0276(9) Uani 1 1 d . A 1
N4 N 0.7908(3) 0.2878(2) 0.8244(3) 0.0309(10) Uani 1 1 d . A 1
N5 N 0.7139(3) 0.0863(2) 0.6326(2) 0.0304(9) Uani 1 1 d . A 1
N6 N 0.7634(3) 0.2560(2) 0.6174(3) 0.0339(10) Uani 1 1 d . A 1
N7 N 0.9724(3) 0.2392(2) 0.6443(3) 0.0325(10) Uani 1 1 d . A 1
N8 N 0.9240(3) 0.0699(2) 0.6622(2) 0.0311(10) Uani 1 1 d . A 1
C1 C 0.9645(4) 0.3335(3) 0.8488(3) 0.0310(11) Uani 1 1 d . A 1
C2 C 1.0720(4) 0.3708(3) 0.8706(3) 0.0305(11) Uani 1 1 d . A 1
C3 C 1.1332(4) 0.3083(3) 0.8839(3) 0.0305(11) Uani 1 1 d . A 1
C4 C 1.0610(4) 0.2342(3) 0.8717(3) 0.0310(11) Uani 1 1 d . A 1
C5 C 1.0800(4) 0.1557(3) 0.8846(3) 0.0333(12) Uani 1 1 d . A 1
H5 H 1.1500 0.1458 0.8992 0.050(2) Uiso 1 1 calc R A 1
C6 C 1.0019(4) 0.0914(3) 0.8774(3) 0.0293(11) Uani 1 1 d . A 1
C7 C 1.0214(4) 0.0107(3) 0.8956(3) 0.0313(11) Uani 1 1 d . A 1
C8 C 0.9283(4) -0.0343(3) 0.8870(3) 0.0307(11) Uani 1 1 d . A 1
C9 C 0.8481(4) 0.0176(3) 0.8596(3) 0.0279(11) Uani 1 1 d . A 1
C10 C 0.7392(4) -0.0027(3) 0.8393(3) 0.0284(11) Uani 1 1 d . A 1
C11 C 0.6684(4) 0.0528(3) 0.8197(3) 0.0291(11) Uani 1 1 d . A 1
C12 C 0.5555(4) 0.0374(3) 0.7976(3) 0.0308(11) Uani 1 1 d . A 1
C13 C 0.5223(4) 0.1096(3) 0.7898(3) 0.0326(12) Uani 1 1 d . A 1
C14 C 0.6116(4) 0.1714(3) 0.8046(3) 0.0291(11) Uani 1 1 d . A 1
C15 C 0.6096(4) 0.2528(3) 0.8014(3) 0.0281(11) Uani 1 1 d . A 1
H15 H 0.5440 0.2706 0.7904 0.050(2) Uiso 1 1 calc R A 1
C16 C 0.6975(4) 0.3113(3) 0.8132(3) 0.0282(11) Uani 1 1 d . A 1
C17 C 0.7081(4) 0.3975(3) 0.8106(3) 0.0276(11) Uani 1 1 d . A 1
C18 C 0.8135(4) 0.4243(3) 0.8213(3) 0.0290(11) Uani 1 1 d . A 1
C19 C 0.8640(4) 0.3545(3) 0.8311(3) 0.0298(11) Uani 1 1 d . A 1
C20 C 1.1155(4) 0.4574(3) 0.8814(3) 0.0315(11) Uani 1 1 d . A 1
C21 C 1.1790(4) 0.4868(3) 0.8408(4) 0.0375(13) Uani 1 1 d . A 1
H21 H 1.1887 0.4524 0.8007 0.050(2) Uiso 1 1 calc R A 1
C22 C 1.2276(4) 0.5666(3) 0.8596(4) 0.0473(15) Uani 1 1 d . A 1
H22 H 1.2716 0.5867 0.8324 0.050(2) Uiso 1 1 calc R A 1
C23 C 1.2135(4) 0.6177(3) 0.9169(4) 0.0457(15) Uani 1 1 d . A 1
H23 H 1.2476 0.6723 0.9289 0.050(2) Uiso 1 1 calc R A 1
C24 C 1.1499(4) 0.5893(3) 0.9568(4) 0.0415(14) Uani 1 1 d . A 1
H24 H 1.1391 0.6246 0.9956 0.050(2) Uiso 1 1 calc R A 1
C25 C 1.1019(4) 0.5093(3) 0.9399(3) 0.0348(12) Uani 1 1 d . A 1
H25 H 1.0594 0.4894 0.9682 0.050(2) Uiso 1 1 calc R A 1
C26 C 1.2475(4) 0.3175(3) 0.9158(3) 0.0288(11) Uani 1 1 d . A 1
C27 C 1.3093(4) 0.3796(3) 0.9774(3) 0.0322(12) Uani 1 1 d . A 1
H27 H 1.2760 0.4167 0.9978 0.050(2) Uiso 1 1 calc R A 1
C28 C 1.4165(4) 0.3879(3) 1.0085(3) 0.0360(12) Uani 1 1 d . A 1
H28 H 1.4561 0.4306 1.0501 0.050(2) Uiso 1 1 calc R A 1
C29 C 1.4685(4) 0.3352(3) 0.9805(3) 0.0341(12) Uani 1 1 d . A 1
H29 H 1.5429 0.3412 1.0027 0.050(2) Uiso 1 1 calc R A 1
C30 C 1.4090(4) 0.2730(3) 0.9188(3) 0.0356(12) Uani 1 1 d . A 1
H30 H 1.4431 0.2362 0.8987 0.050(2) Uiso 1 1 calc R A 1
C31 C 1.3003(4) 0.2650(3) 0.8868(3) 0.0330(12) Uani 1 1 d . A 1
H31 H 1.2608 0.2232 0.8443 0.050(2) Uiso 1 1 calc R A 1
C32 C 1.1272(4) -0.0148(3) 0.9219(3) 0.0371(13) Uani 1 1 d . A 1
H32A H 1.1561 -0.0129 0.9808 0.050(2) Uiso 1 1 calc R A 1
H32B H 1.1743 0.0220 0.9050 0.050(2) Uiso 1 1 calc R A 1
H32C H 1.1204 -0.0699 0.8971 0.050(2) Uiso 1 1 calc R A 1
C33 C 0.9192(4) -0.1185(3) 0.9092(3) 0.0369(13) Uani 1 1 d . A 1
H33A H 0.8964 -0.1573 0.8605 0.050(2) Uiso 1 1 calc R A 1
H33B H 0.8678 -0.1260 0.9351 0.050(2) Uiso 1 1 calc R A 1
H33C H 0.9877 -0.1272 0.9467 0.050(2) Uiso 1 1 calc R A 1
C34 C 0.4834(4) -0.0418(3) 0.7830(4) 0.0383(13) Uani 1 1 d . A 1
H34A H 0.4916 -0.0619 0.8347 0.050(2) Uiso 1 1 calc R A 1
H34B H 0.5010 -0.0811 0.7491 0.050(2) Uiso 1 1 calc R A 1
H34C H 0.4106 -0.0340 0.7557 0.050(2) Uiso 1 1 calc R A 1
C35 C 0.4106(4) 0.1254(3) 0.7665(4) 0.0399(13) Uani 1 1 d . A 1
H35A H 0.3655 0.0906 0.7168 0.050(2) Uiso 1 1 calc R A 1
H35B H 0.4084 0.1821 0.7578 0.050(2) Uiso 1 1 calc R A 1
H35C H 0.3855 0.1136 0.8099 0.050(2) Uiso 1 1 calc R A 1
C36 C 0.6213(4) 0.4434(3) 0.7958(3) 0.0284(11) Uani 1 1 d . A 1
C37 C 0.5457(4) 0.4259(3) 0.8300(3) 0.0345(12) Uani 1 1 d . A 1
H37 H 0.5546 0.3869 0.8669 0.050(2) Uiso 1 1 calc R A 1
C38 C 0.4589(4) 0.4637(3) 0.8117(3) 0.0380(13) Uani 1 1 d . A 1
H38 H 0.4079 0.4501 0.8348 0.050(2) Uiso 1 1 calc R A 1
C39 C 0.4469(4) 0.5222(3) 0.7588(3) 0.0406(13) Uani 1 1 d . A 1
H39 H 0.3866 0.5479 0.7446 0.050(2) Uiso 1 1 calc R A 1
C40 C 0.5226(4) 0.5429(3) 0.7270(3) 0.0374(13) Uani 1 1 d . A 1
H40 H 0.5157 0.5845 0.6929 0.050(2) Uiso 1 1 calc R A 1
C41 C 0.6084(4) 0.5035(3) 0.7445(3) 0.0319(12) Uani 1 1 d . A 1
H41 H 0.6592 0.5175 0.7214 0.050(2) Uiso 1 1 calc R A 1
C42 C 0.8610(4) 0.5083(3) 0.8213(3) 0.0288(11) Uani 1 1 d . A 1
C43 C 0.8487(4) 0.5717(3) 0.8699(3) 0.0341(12) Uani 1 1 d . A 1
H43 H 0.8096 0.5605 0.9031 0.050(2) Uiso 1 1 calc R A 1
C44 C 0.8929(4) 0.6506(3) 0.8703(3) 0.0381(13) Uani 1 1 d . A 1
H44 H 0.8861 0.6931 0.9048 0.050(2) Uiso 1 1 calc R A 1
C45 C 0.9472(4) 0.6671(3) 0.8198(4) 0.0412(14) Uani 1 1 d . A 1
H45 H 0.9765 0.7212 0.8191 0.050(2) Uiso 1 1 calc R A 1
C46 C 0.9588(4) 0.6048(3) 0.7704(3) 0.0385(13) Uani 1 1 d . A 1
H46 H 0.9956 0.6165 0.7357 0.050(2) Uiso 1 1 calc R A 1
C47 C 0.9169(4) 0.5257(3) 0.7716(3) 0.0321(12) Uani 1 1 d . A 1
H47 H 0.9262 0.4832 0.7385 0.050(2) Uiso 1 1 calc R A 1
C48 C 0.6987(4) -0.0895(3) 0.8373(3) 0.0297(11) Uani 1 1 d . A 1
C49 C 0.6657(4) -0.1214(3) 0.8978(3) 0.0334(12) Uani 1 1 d . A 1
H49 H 0.6618 -0.0848 0.9389 0.050(2) Uiso 1 1 calc R A 1
C50 C 0.6394(4) -0.2031(3) 0.8988(3) 0.0375(13) Uani 1 1 d . A 1
H50 H 0.6182 -0.2208 0.9407 0.050(2) Uiso 1 1 calc R A 1
C51 C 0.6428(4) -0.2620(3) 0.8391(3) 0.0340(12) Uani 1 1 d . A 1
H51 H 0.6263 -0.3184 0.8404 0.050(2) Uiso 1 1 calc R A 1
C52 C 0.6711(4) -0.2319(3) 0.7806(3) 0.0327(12) Uani 1 1 d . A 1
C53 C 0.6986(4) -0.1478(3) 0.7795(3) 0.0278(11) Uani 1 1 d . A 1
C54 C 0.7242(4) -0.1642(3) 0.7054(3) 0.0286(11) Uani 1 1 d . A 1
C55 C 0.6962(4) -0.2485(3) 0.7050(3) 0.0311(11) Uani 1 1 d . A 1
C56 C 0.7006(4) -0.3030(3) 0.6473(3) 0.0373(13) Uani 1 1 d . A 1
H56 H 0.6836 -0.3596 0.6471 0.050(2) Uiso 1 1 calc R A 1
C57 C 0.7321(4) -0.2698(3) 0.5876(3) 0.0393(13) Uani 1 1 d . A 1
H57 H 0.7353 -0.3055 0.5455 0.050(2) Uiso 1 1 calc R A 1
C58 C 0.7580(4) -0.1887(3) 0.5878(3) 0.0359(12) Uani 1 1 d . A 1
H58 H 0.7782 -0.1700 0.5459 0.050(2) Uiso 1 1 calc R A 1
C59 C 0.7556(4) -0.1313(3) 0.6489(3) 0.0298(11) Uani 1 1 d . A 1
C60 C 0.7832(4) -0.0418(3) 0.6492(3) 0.0318(12) Uani 1 1 d . A 1
C61 C 0.6999(4) 0.0037(3) 0.6309(3) 0.0315(12) Uani 1 1 d . A 1
C62 C 0.5891(4) -0.0282(3) 0.6105(3) 0.0335(12) Uani 1 1 d . A 1
C63 C 0.5398(4) 0.0374(3) 0.6056(3) 0.0353(12) Uani 1 1 d . A 1
C64 C 0.6175(4) 0.1079(3) 0.6187(3) 0.0348(12) Uani 1 1 d . A 1
C65 C 0.5948(4) 0.1854(3) 0.6126(3) 0.0366(12) Uani 1 1 d . A 1
H65 H 0.5265 0.1923 0.6096 0.050(2) Uiso 1 1 calc R A 1
C66 C 0.6604(4) 0.2538(3) 0.6105(3) 0.0360(12) Uani 1 1 d . A 1
C67 C 0.6290(4) 0.3308(3) 0.5954(3) 0.0383(13) Uani 1 1 d . A 1
C68 C 0.7123(4) 0.3808(3) 0.5911(3) 0.0383(13) Uani 1 1 d . A 1
C69 C 0.7966(4) 0.3337(3) 0.6058(3) 0.0346(12) Uani 1 1 d . A 1
C70 C 0.8965(4) 0.3602(3) 0.6083(3) 0.0354(12) Uani 1 1 d . A 1
H70 H 0.9097 0.4135 0.5957 0.050(2) Uiso 1 1 calc R A 1
C71 C 0.9794(4) 0.3177(3) 0.6272(3) 0.0340(12) Uani 1 1 d . A 1
C72 C 1.0833(4) 0.3483(3) 0.6316(3) 0.0392(13) Uani 1 1 d . A 1
C73 C 1.1406(4) 0.2880(3) 0.6522(3) 0.0399(13) Uani 1 1 d . A 1
C74 C 1.0716(4) 0.2199(3) 0.6606(3) 0.0348(12) Uani 1 1 d . A 1
C75 C 1.0969(4) 0.1450(3) 0.6787(3) 0.0391(13) Uani 1 1 d . A 1
H75 H 1.1683 0.1397 0.6908 0.050(2) Uiso 1 1 calc R A 1
C76 C 1.0309(4) 0.0762(3) 0.6815(3) 0.0350(12) Uani 1 1 d . A 1
C77 C 1.0641(4) 0.0006(3) 0.7000(3) 0.0371(13) Uani 1 1 d . A 1
C78 C 0.9786(4) -0.0525(3) 0.6949(3) 0.0379(13) Uani 1 1 d . A 1
C79 C 0.8893(4) -0.0091(3) 0.6685(3) 0.0314(11) Uani 1 1 d . A 1
C80 C 0.5304(4) -0.1134(3) 0.5911(3) 0.0390(13) Uani 1 1 d . A 1
H80A H 0.5379 -0.1365 0.6413 0.050(2) Uiso 1 1 calc R A 1
H80B H 0.5592 -0.1459 0.5593 0.050(2) Uiso 1 1 calc R A 1
H80C H 0.4560 -0.1132 0.5599 0.050(2) Uiso 1 1 calc R A 1
C81 C 0.4248(4) 0.0371(4) 0.5857(4) 0.0442(14) Uani 1 1 d . A 1
H81A H 0.3860 0.0175 0.5284 0.050(2) Uiso 1 1 calc R A 1
H81B H 0.4130 0.0920 0.5969 0.050(2) Uiso 1 1 calc R A 1
H81C H 0.4002 0.0014 0.6186 0.050(2) Uiso 1 1 calc R A 1
C82 C 0.5219(5) 0.3496(4) 0.5839(4) 0.0473(15) Uani 1 1 d . A 1
H82A H 0.5196 0.4062 0.5744 0.050(2) Uiso 1 1 calc R A 1
H82B H 0.5068 0.3406 0.6324 0.050(2) Uiso 1 1 calc R A 1
H82C H 0.4692 0.3143 0.5374 0.050(2) Uiso 1 1 calc R A 1
C83 C 0.7163(5) 0.4663(3) 0.5709(3) 0.0419(14) Uani 1 1 d . A 1
H83A H 0.6798 0.4959 0.5993 0.050(2) Uiso 1 1 calc R A 1
H83B H 0.7905 0.4931 0.5910 0.050(2) Uiso 1 1 calc R A 1
C84 C 0.6671(6) 0.4718(4) 0.4825(4) 0.0607(19) Uani 1 1 d . A 1
H84A H 0.7013 0.4412 0.4536 0.050(2) Uiso 1 1 calc R A 1
H84B H 0.6756 0.5286 0.4729 0.050(2) Uiso 1 1 calc R A 1
H84C H 0.5922 0.4494 0.4629 0.050(2) Uiso 1 1 calc R A 1
C85 C 1.1158(5) 0.4283(3) 0.6090(4) 0.0493(16) Uani 1 1 d . A 1
H85A H 1.1927 0.4448 0.6370 0.050(2) Uiso 1 1 calc R A 1
H85B H 1.0813 0.4691 0.6276 0.050(2) Uiso 1 1 calc R A 1
C86 C 1.0875(6) 0.4270(4) 0.5180(4) 0.065(2) Uani 1 1 d . A 1
H86A H 1.1208 0.3862 0.4992 0.050(2) Uiso 1 1 calc R A 1
H86B H 1.1123 0.4802 0.5064 0.050(2) Uiso 1 1 calc R A 1
H86C H 1.0111 0.4136 0.4902 0.050(2) Uiso 1 1 calc R A 1
C87 C 1.2537(4) 0.2879(4) 0.6633(4) 0.0468(15) Uani 1 1 d . A 1
H87A H 1.2800 0.3361 0.6440 0.050(2) Uiso 1 1 calc R A 1
H87B H 1.2591 0.2394 0.6325 0.050(2) Uiso 1 1 calc R A 1
H87C H 1.2957 0.2880 0.7207 0.050(2) Uiso 1 1 calc R A 1
C88 C 1.1734(4) -0.0144(4) 0.7215(4) 0.0508(16) Uani 1 1 d . A 1
H88A H 1.2192 0.0212 0.7704 0.050(2) Uiso 1 1 calc R A 1
H88B H 1.1968 -0.0035 0.6771 0.050(2) Uiso 1 1 calc R A 1
H88C H 1.1764 -0.0709 0.7312 0.050(2) Uiso 1 1 calc R A 1
C89 C 0.9832(4) -0.1375(3) 0.7160(4) 0.0418(14) Uani 1 1 d . A 1
H89A H 0.9663 -0.1746 0.6668 0.050(2) Uiso 1 1 calc R A 1
H89B H 0.9324 -0.1525 0.7412 0.050(2) Uiso 1 1 calc R A 1
H89C H 1.0540 -0.1406 0.7537 0.050(2) Uiso 1 1 calc R A 1
C91A C 0.6294(10) 0.0958(8) 0.0077(6) 0.068(4) Uani 0.50 1 d PDU B 1
H91A H 0.5710 0.0853 -0.0447 0.050(2) Uiso 0.50 1 calc PR B 1
H91B H 0.6355 0.0459 0.0332 0.050(2) Uiso 0.50 1 calc PR B 1
H91C H 0.6948 0.1149 0.0001 0.050(2) Uiso 0.50 1 calc PR B 1
C92A C 0.6087(9) 0.1606(7) 0.0621(5) 0.060(4) Uani 0.50 1 d PDU B 1
H92A H 0.5413 0.1429 0.0684 0.050(2) Uiso 0.50 1 calc PR B 1
H92B H 0.6045 0.2118 0.0377 0.050(2) Uiso 0.50 1 calc PR B 1
C93A C 0.7003(12) 0.1734(14) 0.1453(7) 0.070(7) Uani 0.50 1 d PDU B 1
H93A H 0.7668 0.1966 0.1401 0.050(2) Uiso 0.50 1 calc PR B 1
H93B H 0.7091 0.1213 0.1676 0.050(2) Uiso 0.50 1 calc PR B 1
C94A C 0.6717(7) 0.2325(6) 0.2014(5) 0.050(3) Uani 0.50 1 d PDU B 1
H94A H 0.6644 0.2849 0.1795 0.050(2) Uiso 0.50 1 calc PR B 1
H94B H 0.6043 0.2098 0.2052 0.050(2) Uiso 0.50 1 calc PR B 1
C95A C 0.7604(8) 0.2446(8) 0.2851(5) 0.069(4) Uani 0.50 1 d PDU B 1
H95A H 0.7645 0.1927 0.3083 0.050(2) Uiso 0.50 1 calc PR B 1
H95B H 0.8285 0.2635 0.2805 0.050(2) Uiso 0.50 1 calc PR B 1
C96A C 0.7381(10) 0.3073(6) 0.3405(6) 0.062(4) Uani 0.50 1 d PDU B 1
H96A H 0.7173 0.3544 0.3117 0.050(2) Uiso 0.50 1 calc PR B 1
H96B H 0.8022 0.3264 0.3890 0.050(2) Uiso 0.50 1 calc PR B 1
C97A C 0.6493(12) 0.2687(9) 0.3655(10) 0.072(5) Uani 0.50 1 d PDU B 1
H97A H 0.5911 0.2993 0.3485 0.050(2) Uiso 0.50 1 calc PR B 1
H97B H 0.6755 0.2693 0.4242 0.050(2) Uiso 0.50 1 calc PR B 1
H97C H 0.6247 0.2128 0.3396 0.050(2) Uiso 0.50 1 calc PR B 1
C98B C 0.7337(7) 0.2734(11) 0.3700(10) 0.102(7) Uani 0.50 1 d PD C 2
H98A H 0.7404 0.2856 0.4266 0.050(2) Uiso 0.50 1 calc PR C 2
H98B H 0.7559 0.2204 0.3641 0.050(2) Uiso 0.50 1 calc PR C 2
Cl3B Cl 0.8133(6) 0.3483(6) 0.3459(5) 0.185(4) Uani 0.50 1 d PD C 2
Cl4B Cl 0.6034(5) 0.2693(3) 0.3054(5) 0.133(2) Uani 0.50 1 d PD C 2
OW2B O 0.5423(17) 0.0548(10) -0.0009(9) 0.154(8) Uani 0.50 1 d P D 2
OW3B O 0.6850(14) 0.1751(11) 0.1204(11) 0.136(8) Uani 0.50 1 d P E 2
OW1A O 0.8213(10) 0.9293(7) 0.4529(7) 0.150(4) Uani 0.75 1 d PU F 1
OW1B O 0.026(3) 0.135(2) 0.473(2) 0.158(13) Uani 0.25 1 d PU G 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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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
N1 Co1 N4 80.70(17) . . ?
N1 Co1 N2 91.89(17) . . ?
N4 Co1 N2 170.39(18) . . ?
N1 Co1 N3 168.73(18) . . ?
N4 Co1 N3 92.34(17) . . ?
N2 Co1 N3 93.98(17) . . ?
N1 Co1 Cl1 96.63(15) . . ?
N4 Co1 Cl1 92.05(15) . . ?
N2 Co1 Cl1 94.90(14) . . ?
N3 Co1 Cl1 92.44(14) . . ?
N8 Fe1 N6 155.90(17) . . ?
N8 Fe1 N7 89.65(16) . . ?
N6 Fe1 N7 85.90(17) . . ?
N8 Fe1 N5 85.99(16) . . ?
N6 Fe1 N5 89.04(17) . . ?
N7 Fe1 N5 157.29(17) . . ?
N8 Fe1 Cl2 101.32(13) . . ?
N6 Fe1 Cl2 102.77(13) . . ?
N7 Fe1 Cl2 99.82(13) . . ?
N5 Fe1 Cl2 102.90(12) . . ?
C4 N1 C1 109.3(4) . . ?
C4 N1 Co1 131.9(3) . . ?
C1 N1 Co1 117.3(3) . . ?
C6 N2 C9 107.0(4) . . ?
C6 N2 Co1 124.9(3) . . ?
C9 N2 Co1 127.0(3) . . ?
C11 N3 C14 107.5(4) . . ?
C11 N3 Co1 127.6(3) . . ?
C14 N3 Co1 124.8(3) . . ?
C16 N4 C19 109.2(4) . . ?
C16 N4 Co1 131.8(3) . . ?
C19 N4 Co1 118.3(3) . . ?
C64 N5 C61 106.1(4) . . ?
C64 N5 Fe1 124.3(3) . . ?
C61 N5 Fe1 125.7(3) . . ?
C69 N6 C66 105.5(4) . . ?
C69 N6 Fe1 126.9(4) . . ?
C66 N6 Fe1 125.8(3) . . ?
C71 N7 C74 105.5(4) . . ?
C71 N7 Fe1 126.2(3) . . ?
C74 N7 Fe1 125.3(3) . . ?
C79 N8 C76 105.9(4) . . ?
C79 N8 Fe1 128.3(3) . . ?
C76 N8 Fe1 124.9(3) . . ?
N1 C1 C19 111.6(4) . . ?
N1 C1 C2 107.9(4) . . ?
C19 C1 C2 140.3(4) . . ?
C3 C2 C1 107.2(4) . . ?
C3 C2 C20 124.3(4) . . ?
C1 C2 C20 128.5(5) . . ?
C2 C3 C4 106.2(4) . . ?
C2 C3 C26 127.0(4) . . ?
C4 C3 C26 126.2(5) . . ?
N1 C4 C5 120.0(4) . . ?
N1 C4 C3 109.4(4) . . ?
C5 C4 C3 130.4(5) . . ?
C6 C5 C4 123.5(5) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C5 126.4(4) . . ?
N2 C6 C7 109.5(4) . . ?
C5 C6 C7 124.1(5) . . ?
C8 C7 C6 107.6(4) . . ?
C8 C7 C32 127.7(5) . . ?
C6 C7 C32 124.7(4) . . ?
C7 C8 C9 106.9(4) . . ?
C7 C8 C33 122.9(5) . . ?
C9 C8 C33 130.1(5) . . ?
N2 C9 C10 122.8(4) . . ?
N2 C9 C8 109.0(4) . . ?
C10 C9 C8 128.2(4) . . ?
C9 C10 C11 124.5(4) . . ?
C9 C10 C48 115.9(4) . . ?
C11 C10 C48 119.6(4) . . ?
N3 C11 C10 123.0(4) . . ?
N3 C11 C12 108.8(4) . . ?
C10 C11 C12 128.2(4) . . ?
C13 C12 C11 107.1(4) . . ?
C13 C12 C34 123.7(5) . . ?
C11 C12 C34 129.2(5) . . ?
C12 C13 C14 108.5(4) . . ?
C12 C13 C35 127.3(4) . . ?
C14 C13 C35 124.1(5) . . ?
C15 C14 N3 125.9(4) . . ?
C15 C14 C13 126.0(5) . . ?
N3 C14 C13 108.1(4) . . ?
C14 C15 C16 124.7(5) . . ?
C14 C15 H15 117.7 . . ?
C16 C15 H15 117.7 . . ?
N4 C16 C15 119.3(4) . . ?
N4 C16 C17 109.2(4) . . ?
C15 C16 C17 131.3(5) . . ?
C18 C17 C16 106.3(4) . . ?
C18 C17 C36 129.4(4) . . ?
C16 C17 C36 124.2(4) . . ?
C17 C18 C19 106.5(4) . . ?
C17 C18 C42 126.1(4) . . ?
C19 C18 C42 127.3(4) . . ?
N4 C19 C1 111.2(4) . . ?
N4 C19 C18 108.7(4) . . ?
C1 C19 C18 140.1(4) . . ?
C21 C20 C25 119.3(5) . . ?
C21 C20 C2 121.1(5) . . ?
C25 C20 C2 119.2(5) . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 121.3(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C20 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C31 C26 C27 117.1(4) . . ?
C31 C26 C3 121.7(4) . . ?
C27 C26 C3 121.1(5) . . ?
C28 C27 C26 121.5(5) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 121.2(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 118.6(5) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 121.4(5) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C41 C36 C37 117.6(5) . . ?
C41 C36 C17 121.3(5) . . ?
C37 C36 C17 121.0(4) . . ?
C38 C37 C36 121.9(5) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 119.1(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.4(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 120.8(5) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C47 C42 C43 119.1(4) . . ?
C47 C42 C18 120.6(5) . . ?
C43 C42 C18 120.3(5) . . ?
C44 C43 C42 120.7(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 119.5(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 120.1(5) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C42 120.2(5) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
C53 C48 C49 113.7(4) . . ?
C53 C48 C10 122.0(4) . . ?
C49 C48 C10 124.1(5) . . ?
C50 C49 C48 122.6(5) . . ?
C50 C49 H49 118.7 . . ?
C48 C49 H49 118.7 . . ?
C49 C50 C51 122.2(5) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C52 C51 C50 115.2(5) . . ?
C52 C51 H51 122.4 . . ?
C50 C51 H51 122.4 . . ?
C51 C52 C53 122.7(5) . . ?
C51 C52 C55 148.0(5) . . ?
C53 C52 C55 89.2(4) . . ?
C48 C53 C52 123.5(5) . . ?
C48 C53 C54 145.6(4) . . ?
C52 C53 C54 90.8(4) . . ?
C59 C54 C55 123.7(5) . . ?
C59 C54 C53 146.1(5) . . ?
C55 C54 C53 90.2(4) . . ?
C56 C55 C54 121.5(5) . . ?
C56 C55 C52 148.7(5) . . ?
C54 C55 C52 89.8(4) . . ?
C55 C56 C57 115.5(5) . . ?
C55 C56 H56 122.2 . . ?
C57 C56 H56 122.2 . . ?
C58 C57 C56 122.8(5) . . ?
C58 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C57 C58 C59 122.0(5) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C54 C59 C58 114.4(5) . . ?
C54 C59 C60 123.2(5) . . ?
C58 C59 C60 122.4(4) . . ?
C79 C60 C61 124.9(4) . . ?
C79 C60 C59 118.0(5) . . ?
C61 C60 C59 117.2(4) . . ?
N5 C61 C60 123.6(4) . . ?
N5 C61 C62 110.0(5) . . ?
C60 C61 C62 126.3(5) . . ?
C63 C62 C61 106.0(5) . . ?
C63 C62 C80 122.4(5) . . ?
C61 C62 C80 131.4(5) . . ?
C62 C63 C64 107.3(5) . . ?
C62 C63 C81 127.0(5) . . ?
C64 C63 C81 125.7(5) . . ?
N5 C64 C65 125.7(5) . . ?
N5 C64 C63 110.4(5) . . ?
C65 C64 C63 123.7(5) . . ?
C64 C65 C66 127.2(5) . . ?
C64 C65 H65 116.4 . . ?
C66 C65 H65 116.4 . . ?
N6 C66 C65 124.6(5) . . ?
N6 C66 C67 110.6(5) . . ?
C65 C66 C67 124.7(5) . . ?
C68 C67 C66 107.4(5) . . ?
C68 C67 C82 127.8(5) . . ?
C66 C67 C82 124.8(5) . . ?
C67 C68 C69 106.2(5) . . ?
C67 C68 C83 127.8(5) . . ?
C69 C68 C83 125.9(5) . . ?
C70 C69 N6 123.3(5) . . ?
C70 C69 C68 126.5(5) . . ?
N6 C69 C68 110.3(5) . . ?
C71 C70 C69 127.0(5) . . ?
C71 C70 H70 116.5 . . ?
C69 C70 H70 116.5 . . ?
N7 C71 C70 123.8(5) . . ?
N7 C71 C72 110.8(5) . . ?
C70 C71 C72 125.4(5) . . ?
C73 C72 C71 106.8(4) . . ?
C73 C72 C85 127.9(5) . . ?
C71 C72 C85 125.1(5) . . ?
C72 C73 C74 107.1(5) . . ?
C72 C73 C87 128.5(5) . . ?
C74 C73 C87 124.4(5) . . ?
C75 C74 N7 123.6(5) . . ?
C75 C74 C73 126.4(5) . . ?
N7 C74 C73 109.9(5) . . ?
C74 C75 C76 128.1(5) . . ?
C74 C75 H75 115.9 . . ?
C76 C75 H75 115.9 . . ?
N8 C76 C75 125.2(5) . . ?
N8 C76 C77 110.5(4) . . ?
C75 C76 C77 124.2(5) . . ?
C78 C77 C76 107.7(5) . . ?
C78 C77 C88 127.6(5) . . ?
C76 C77 C88 124.7(5) . . ?
C77 C78 C79 106.2(5) . . ?
C77 C78 C89 123.6(5) . . ?
C79 C78 C89 130.1(5) . . ?
N8 C79 C60 123.9(5) . . ?
N8 C79 C78 109.6(4) . . ?
C60 C79 C78 126.5(4) . . ?
C84 C83 C68 113.3(5) . . ?
C84 C83 H83A 108.9 . . ?
C68 C83 H83A 108.9 . . ?
C84 C83 H83B 108.9 . . ?
C68 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C72 C85 C86 112.5(5) . . ?
C72 C85 H85A 109.1 . . ?
C86 C85 H85A 109.1 . . ?
C72 C85 H85B 109.1 . . ?
C86 C85 H85B 109.1 . . ?
H85A C85 H85B 107.8 . . ?
C92A C91A H91A 109.5 . . ?
C92A C91A H91B 109.5 . . ?
H91A C91A H91B 109.5 . . ?
C92A C91A H91C 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
C91A C92A C93A 108.0(5) . . ?
C91A C92A H92A 110.1 . . ?
C93A C92A H92A 110.1 . . ?
C91A C92A H92B 110.1 . . ?
C93A C92A H92B 110.1 . . ?
H92A C92A H92B 108.4 . . ?
C92A C93A C94A 106.8(5) . . ?
C92A C93A H93A 110.4 . . ?
C94A C93A H93A 110.4 . . ?
C92A C93A H93B 110.4 . . ?
C94A C93A H93B 110.4 . . ?
H93A C93A H93B 108.6 . . ?
C95A C94A C93A 107.8(4) . . ?
C95A C94A H94A 110.1 . . ?
C93A C94A H94A 110.1 . . ?
C95A C94A H94B 110.1 . . ?
C93A C94A H94B 110.1 . . ?
H94A C94A H94B 108.5 . . ?
C96A C95A C94A 109.0(5) . . ?
C96A C95A H95A 109.9 . . ?
C94A C95A H95A 109.9 . . ?
C96A C95A H95B 109.9 . . ?
C94A C95A H95B 109.9 . . ?
H95A C95A H95B 108.3 . . ?
C95A C96A C97A 109.3(5) . . ?
C95A C96A H96A 109.8 . . ?
C97A C96A H96A 109.8 . . ?
C95A C96A H96B 109.8 . . ?
C97A C96A H96B 109.8 . . ?
H96A C96A H96B 108.3 . . ?
C96A C97A H97A 109.5 . . ?
C96A C97A H97B 109.5 . . ?
H97A C97A H97B 109.5 . . ?
C96A C97A H97C 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
Cl3B C98B Cl4B 109.1(6) . . ?
Cl3B C98B H98A 109.9 . . ?
Cl4B C98B H98A 109.9 . . ?
Cl3B C98B H98B 109.9 . . ?
Cl4B C98B H98B 109.9 . . ?
H98A C98B H98B 108.3 . . ?
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
Co1 N1 1.868(4) . ?
Co1 N4 1.870(4) . ?
Co1 N2 1.876(4) . ?
Co1 N3 1.880(4) . ?
Co1 Cl1 2.275(2) . ?
Fe1 N8 2.056(4) . ?
Fe1 N6 2.064(4) . ?
Fe1 N7 2.065(4) . ?
Fe1 N5 2.074(4) . ?
Fe1 Cl2 2.2497(15) . ?
N1 C4 1.354(6) . ?
N1 C1 1.392(6) . ?
N2 C6 1.379(6) . ?
N2 C9 1.389(6) . ?
N3 C11 1.381(6) . ?
N3 C14 1.391(6) . ?
N4 C16 1.349(6) . ?
N4 C19 1.379(6) . ?
N5 C64 1.368(7) . ?
N5 C61 1.375(6) . ?
N6 C69 1.382(6) . ?
N6 C66 1.382(7) . ?
N7 C71 1.374(6) . ?
N7 C74 1.384(7) . ?
N8 C79 1.378(6) . ?
N8 C76 1.381(7) . ?
C1 C19 1.408(7) . ?
C1 C2 1.438(7) . ?
C2 C3 1.413(7) . ?
C2 C20 1.473(7) . ?
C3 C4 1.443(7) . ?
C3 C26 1.458(7) . ?
C4 C5 1.396(7) . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(7) . ?
C7 C8 1.360(7) . ?
C7 C32 1.498(7) . ?
C8 C9 1.465(7) . ?
C8 C33 1.498(7) . ?
C9 C10 1.407(7) . ?
C10 C11 1.409(7) . ?
C10 C48 1.488(6) . ?
C11 C12 1.450(7) . ?
C12 C13 1.352(7) . ?
C12 C34 1.503(7) . ?
C13 C14 1.440(7) . ?
C13 C35 1.514(7) . ?
C14 C15 1.377(7) . ?
C15 C16 1.404(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.442(6) . ?
C17 C18 1.410(7) . ?
C17 C36 1.466(7) . ?
C18 C19 1.433(7) . ?
C18 C42 1.479(6) . ?
C20 C21 1.394(7) . ?
C20 C25 1.398(7) . ?
C21 C22 1.383(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.402(7) . ?
C26 C27 1.405(7) . ?
C27 C28 1.368(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.396(7) . ?
C36 C37 1.400(7) . ?
C37 C38 1.378(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.396(7) . ?
C42 C43 1.398(7) . ?
C43 C44 1.386(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.378(7) . ?
C48 C49 1.427(7) . ?
C49 C50 1.377(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.427(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.349(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.419(7) . ?
C52 C55 1.533(7) . ?
C53 C54 1.509(7) . ?
C54 C59 1.359(7) . ?
C54 C55 1.419(7) . ?
C55 C56 1.358(7) . ?
C56 C57 1.412(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.363(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.423(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.504(7) . ?
C60 C79 1.407(7) . ?
C60 C61 1.419(7) . ?
C61 C62 1.458(7) . ?
C62 C63 1.362(8) . ?
C62 C80 1.504(7) . ?
C63 C64 1.439(7) . ?
C63 C81 1.500(7) . ?
C64 C65 1.382(7) . ?
C65 C66 1.383(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.429(7) . ?
C67 C68 1.367(8) . ?
C67 C82 1.501(8) . ?
C68 C69 1.452(8) . ?
C68 C83 1.504(7) . ?
C69 C70 1.381(8) . ?
C70 C71 1.381(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.437(7) . ?
C72 C73 1.357(8) . ?
C72 C85 1.490(7) . ?
C73 C74 1.445(7) . ?
C73 C87 1.506(8) . ?
C74 C75 1.378(7) . ?
C75 C76 1.394(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.426(7) . ?
C77 C78 1.358(7) . ?
C77 C88 1.481(8) . ?
C78 C79 1.465(8) . ?
C78 C89 1.505(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.496(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.530(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91A C92A 1.536(5) . ?
C91A H91A 0.9800 . ?
C91A H91B 0.9800 . ?
C91A H91C 0.9800 . ?
C92A C93A 1.550(5) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C93A C94A 1.553(5) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C94A C95A 1.538(5) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C95A C96A 1.536(5) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C96A C97A 1.536(5) . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C97A H97A 0.9800 . ?
C97A H97B 0.9800 . ?
C97A H97C 0.9800 . ?
C98B Cl3B 1.744(5) . ?
C98B Cl4B 1.746(5) . ?
C98B H98A 0.9900 . ?
C98B H98B 0.9900 . ?
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
N4 Co1 N1 C4 173.6(5) . . . . ?
N2 Co1 N1 C4 -12.5(5) . . . . ?
N3 Co1 N1 C4 -133.9(9) . . . . ?
Cl1 Co1 N1 C4 82.6(5) . . . . ?
N4 Co1 N1 C1 8.7(4) . . . . ?
N2 Co1 N1 C1 -177.4(4) . . . . ?
N3 Co1 N1 C1 61.2(11) . . . . ?
Cl1 Co1 N1 C1 -82.3(4) . . . . ?
N1 Co1 N2 C6 11.9(4) . . . . ?
N4 Co1 N2 C6 51.3(13) . . . . ?
N3 Co1 N2 C6 -177.7(4) . . . . ?
Cl1 Co1 N2 C6 -84.9(4) . . . . ?
N1 Co1 N2 C9 178.0(4) . . . . ?
N4 Co1 N2 C9 -142.6(10) . . . . ?
N3 Co1 N2 C9 -11.6(4) . . . . ?
Cl1 Co1 N2 C9 81.2(4) . . . . ?
N1 Co1 N3 C11 125.7(9) . . . . ?
N4 Co1 N3 C11 177.3(4) . . . . ?
N2 Co1 N3 C11 4.5(4) . . . . ?
Cl1 Co1 N3 C11 -90.6(4) . . . . ?
N1 Co1 N3 C14 -58.3(11) . . . . ?
N4 Co1 N3 C14 -6.8(4) . . . . ?
N2 Co1 N3 C14 -179.5(4) . . . . ?
Cl1 Co1 N3 C14 85.4(4) . . . . ?
N1 Co1 N4 C16 -176.5(5) . . . . ?
N2 Co1 N4 C16 143.5(9) . . . . ?
N3 Co1 N4 C16 12.4(5) . . . . ?
Cl1 Co1 N4 C16 -80.1(5) . . . . ?
N1 Co1 N4 C19 -6.9(4) . . . . ?
N2 Co1 N4 C19 -46.9(13) . . . . ?
N3 Co1 N4 C19 -178.0(4) . . . . ?
Cl1 Co1 N4 C19 89.5(4) . . . . ?
N8 Fe1 N5 C64 175.5(4) . . . . ?
N6 Fe1 N5 C64 19.1(4) . . . . ?
N7 Fe1 N5 C64 96.1(6) . . . . ?
Cl2 Fe1 N5 C64 -83.8(4) . . . . ?
N8 Fe1 N5 C61 -29.9(4) . . . . ?
N6 Fe1 N5 C61 173.7(4) . . . . ?
N7 Fe1 N5 C61 -109.3(5) . . . . ?
Cl2 Fe1 N5 C61 70.9(4) . . . . ?
N8 Fe1 N6 C69 104.7(5) . . . . ?
N7 Fe1 N6 C69 24.8(4) . . . . ?
N5 Fe1 N6 C69 -177.3(4) . . . . ?
Cl2 Fe1 N6 C69 -74.3(4) . . . . ?
N8 Fe1 N6 C66 -93.1(5) . . . . ?
N7 Fe1 N6 C66 -173.0(4) . . . . ?
N5 Fe1 N6 C66 -15.2(4) . . . . ?
Cl2 Fe1 N6 C66 87.8(4) . . . . ?
N8 Fe1 N7 C71 177.0(4) . . . . ?
N6 Fe1 N7 C71 -26.7(4) . . . . ?
N5 Fe1 N7 C71 -104.3(5) . . . . ?
Cl2 Fe1 N7 C71 75.6(4) . . . . ?
N8 Fe1 N7 C74 19.2(4) . . . . ?
N6 Fe1 N7 C74 175.5(4) . . . . ?
N5 Fe1 N7 C74 97.9(6) . . . . ?
Cl2 Fe1 N7 C74 -82.2(4) . . . . ?
N6 Fe1 N8 C79 99.1(5) . . . . ?
N7 Fe1 N8 C79 178.2(4) . . . . ?
N5 Fe1 N8 C79 20.5(4) . . . . ?
Cl2 Fe1 N8 C79 -81.9(4) . . . . ?
N6 Fe1 N8 C76 -93.3(6) . . . . ?
N7 Fe1 N8 C76 -14.2(4) . . . . ?
N5 Fe1 N8 C76 -171.8(4) . . . . ?
Cl2 Fe1 N8 C76 85.8(4) . . . . ?
C4 N1 C1 C19 -177.1(4) . . . . ?
Co1 N1 C1 C19 -9.0(6) . . . . ?
C4 N1 C1 C2 -0.3(6) . . . . ?
Co1 N1 C1 C2 167.8(3) . . . . ?
N1 C1 C2 C3 1.0(6) . . . . ?
C19 C1 C2 C3 176.4(7) . . . . ?
N1 C1 C2 C20 -176.4(5) . . . . ?
C19 C1 C2 C20 -1.0(11) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C20 C2 C3 C4 176.3(5) . . . . ?
C1 C2 C3 C26 -172.6(5) . . . . ?
C20 C2 C3 C26 4.9(9) . . . . ?
C1 N1 C4 C5 174.3(5) . . . . ?
Co1 N1 C4 C5 8.5(8) . . . . ?
C1 N1 C4 C3 -0.5(6) . . . . ?
Co1 N1 C4 C3 -166.3(4) . . . . ?
C2 C3 C4 N1 1.1(6) . . . . ?
C26 C3 C4 N1 172.5(5) . . . . ?
C2 C3 C4 C5 -172.9(6) . . . . ?
C26 C3 C4 C5 -1.5(9) . . . . ?
N1 C4 C5 C6 -0.2(8) . . . . ?
C3 C4 C5 C6 173.4(5) . . . . ?
C9 N2 C6 C5 -177.5(5) . . . . ?
Co1 N2 C6 C5 -9.1(8) . . . . ?
C9 N2 C6 C7 -0.2(6) . . . . ?
Co1 N2 C6 C7 168.2(3) . . . . ?
C4 C5 C6 N2 0.9(9) . . . . ?
C4 C5 C6 C7 -176.0(5) . . . . ?
N2 C6 C7 C8 -1.4(6) . . . . ?
C5 C6 C7 C8 175.9(5) . . . . ?
N2 C6 C7 C32 -179.4(5) . . . . ?
C5 C6 C7 C32 -2.1(8) . . . . ?
C6 C7 C8 C9 2.4(6) . . . . ?
C32 C7 C8 C9 -179.7(5) . . . . ?
C6 C7 C8 C33 -173.3(5) . . . . ?
C32 C7 C8 C33 4.6(9) . . . . ?
C6 N2 C9 C10 -178.2(5) . . . . ?
Co1 N2 C9 C10 13.7(7) . . . . ?
C6 N2 C9 C8 1.7(5) . . . . ?
Co1 N2 C9 C8 -166.4(3) . . . . ?
C7 C8 C9 N2 -2.6(6) . . . . ?
C33 C8 C9 N2 172.7(5) . . . . ?
C7 C8 C9 C10 177.3(5) . . . . ?
C33 C8 C9 C10 -7.4(9) . . . . ?
N2 C9 C10 C11 -5.5(8) . . . . ?
C8 C9 C10 C11 174.6(5) . . . . ?
N2 C9 C10 C48 173.1(4) . . . . ?
C8 C9 C10 C48 -6.8(8) . . . . ?
C14 N3 C11 C10 -175.5(5) . . . . ?
Co1 N3 C11 C10 1.0(7) . . . . ?
C14 N3 C11 C12 3.3(6) . . . . ?
Co1 N3 C11 C12 179.8(3) . . . . ?
C9 C10 C11 N3 -2.0(8) . . . . ?
C48 C10 C11 N3 179.5(4) . . . . ?
C9 C10 C11 C12 179.4(5) . . . . ?
C48 C10 C11 C12 0.9(8) . . . . ?
N3 C11 C12 C13 -3.0(6) . . . . ?
C10 C11 C12 C13 175.8(5) . . . . ?
N3 C11 C12 C34 175.7(5) . . . . ?
C10 C11 C12 C34 -5.6(9) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C34 C12 C13 C14 -177.3(5) . . . . ?
C11 C12 C13 C35 179.3(5) . . . . ?
C34 C12 C13 C35 0.6(9) . . . . ?
C11 N3 C14 C15 178.9(5) . . . . ?
Co1 N3 C14 C15 2.3(7) . . . . ?
C11 N3 C14 C13 -2.4(6) . . . . ?
Co1 N3 C14 C13 -179.1(3) . . . . ?
C12 C13 C14 C15 179.2(5) . . . . ?
C35 C13 C14 C15 1.3(9) . . . . ?
C12 C13 C14 N3 0.5(6) . . . . ?
C35 C13 C14 N3 -177.4(5) . . . . ?
N3 C14 C15 C16 0.9(8) . . . . ?
C13 C14 C15 C16 -177.5(5) . . . . ?
C19 N4 C16 C15 177.4(4) . . . . ?
Co1 N4 C16 C15 -12.3(7) . . . . ?
C19 N4 C16 C17 1.1(6) . . . . ?
Co1 N4 C16 C17 171.5(4) . . . . ?
C14 C15 C16 N4 3.7(8) . . . . ?
C14 C15 C16 C17 178.9(5) . . . . ?
N4 C16 C17 C18 -0.2(6) . . . . ?
C15 C16 C17 C18 -175.9(5) . . . . ?
N4 C16 C17 C36 177.3(5) . . . . ?
C15 C16 C17 C36 1.6(9) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C36 C17 C18 C19 -178.0(5) . . . . ?
C16 C17 C18 C42 178.5(5) . . . . ?
C36 C17 C18 C42 1.2(9) . . . . ?
C16 N4 C19 C1 175.6(4) . . . . ?
Co1 N4 C19 C1 3.8(6) . . . . ?
C16 N4 C19 C18 -1.6(6) . . . . ?
Co1 N4 C19 C18 -173.4(3) . . . . ?
N1 C1 C19 N4 3.2(6) . . . . ?
C2 C1 C19 N4 -172.1(6) . . . . ?
N1 C1 C19 C18 179.1(6) . . . . ?
C2 C1 C19 C18 3.8(13) . . . . ?
C17 C18 C19 N4 1.4(6) . . . . ?
C42 C18 C19 N4 -177.8(5) . . . . ?
C17 C18 C19 C1 -174.5(6) . . . . ?
C42 C18 C19 C1 6.2(11) . . . . ?
C3 C2 C20 C21 56.1(7) . . . . ?
C1 C2 C20 C21 -126.9(6) . . . . ?
C3 C2 C20 C25 -117.1(6) . . . . ?
C1 C2 C20 C25 59.9(8) . . . . ?
C25 C20 C21 C22 0.4(8) . . . . ?
C2 C20 C21 C22 -172.8(5) . . . . ?
C20 C21 C22 C23 -0.8(9) . . . . ?
C21 C22 C23 C24 0.0(9) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C23 C24 C25 C20 -1.4(8) . . . . ?
C21 C20 C25 C24 0.7(8) . . . . ?
C2 C20 C25 C24 174.0(5) . . . . ?
C2 C3 C26 C31 -142.3(5) . . . . ?
C4 C3 C26 C31 48.0(8) . . . . ?
C2 C3 C26 C27 37.7(8) . . . . ?
C4 C3 C26 C27 -132.0(6) . . . . ?
C31 C26 C27 C28 -0.9(7) . . . . ?
C3 C26 C27 C28 179.0(5) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C27 C28 C29 C30 0.5(8) . . . . ?
C28 C29 C30 C31 0.0(8) . . . . ?
C29 C30 C31 C26 -1.0(8) . . . . ?
C27 C26 C31 C30 1.5(7) . . . . ?
C3 C26 C31 C30 -178.5(5) . . . . ?
C18 C17 C36 C41 39.8(8) . . . . ?
C16 C17 C36 C41 -137.1(5) . . . . ?
C18 C17 C36 C37 -143.0(5) . . . . ?
C16 C17 C36 C37 40.1(7) . . . . ?
C41 C36 C37 C38 2.7(7) . . . . ?
C17 C36 C37 C38 -174.6(5) . . . . ?
C36 C37 C38 C39 -1.3(8) . . . . ?
C37 C38 C39 C40 -1.5(8) . . . . ?
C38 C39 C40 C41 2.8(8) . . . . ?
C39 C40 C41 C36 -1.3(8) . . . . ?
C37 C36 C41 C40 -1.4(7) . . . . ?
C17 C36 C41 C40 175.9(5) . . . . ?
C17 C18 C42 C47 -127.7(6) . . . . ?
C19 C18 C42 C47 51.4(7) . . . . ?
C17 C18 C42 C43 50.9(7) . . . . ?
C19 C18 C42 C43 -130.0(6) . . . . ?
C47 C42 C43 C44 -1.3(7) . . . . ?
C18 C42 C43 C44 -180.0(5) . . . . ?
C42 C43 C44 C45 2.1(8) . . . . ?
C43 C44 C45 C46 -1.2(8) . . . . ?
C44 C45 C46 C47 -0.5(8) . . . . ?
C45 C46 C47 C42 1.3(8) . . . . ?
C43 C42 C47 C46 -0.4(7) . . . . ?
C18 C42 C47 C46 178.3(5) . . . . ?
C9 C10 C48 C53 -68.6(6) . . . . ?
C11 C10 C48 C53 110.1(6) . . . . ?
C9 C10 C48 C49 105.6(6) . . . . ?
C11 C10 C48 C49 -75.7(7) . . . . ?
C53 C48 C49 C50 1.8(7) . . . . ?
C10 C48 C49 C50 -172.8(5) . . . . ?
C48 C49 C50 C51 -0.2(8) . . . . ?
C49 C50 C51 C52 -1.5(8) . . . . ?
C50 C51 C52 C53 1.7(8) . . . . ?
C50 C51 C52 C55 176.6(7) . . . . ?
C49 C48 C53 C52 -1.6(7) . . . . ?
C10 C48 C53 C52 173.1(5) . . . . ?
C49 C48 C53 C54 -176.3(7) . . . . ?
C10 C48 C53 C54 -1.6(11) . . . . ?
C51 C52 C53 C48 -0.2(8) . . . . ?
C55 C52 C53 C48 -177.4(5) . . . . ?
C51 C52 C53 C54 176.8(5) . . . . ?
C55 C52 C53 C54 -0.4(4) . . . . ?
C48 C53 C54 C59 -6.6(14) . . . . ?
C52 C53 C54 C59 177.8(8) . . . . ?
C48 C53 C54 C55 176.1(7) . . . . ?
C52 C53 C54 C55 0.5(4) . . . . ?
C59 C54 C55 C56 0.9(8) . . . . ?
C53 C54 C55 C56 179.1(5) . . . . ?
C59 C54 C55 C52 -178.6(5) . . . . ?
C53 C54 C55 C52 -0.4(4) . . . . ?
C51 C52 C55 C56 5.5(16) . . . . ?
C53 C52 C55 C56 -178.8(9) . . . . ?
C51 C52 C55 C54 -175.2(9) . . . . ?
C53 C52 C55 C54 0.5(4) . . . . ?
C54 C55 C56 C57 -1.5(8) . . . . ?
C52 C55 C56 C57 177.7(8) . . . . ?
C55 C56 C57 C58 0.9(8) . . . . ?
C56 C57 C58 C59 0.3(8) . . . . ?
C55 C54 C59 C58 0.3(7) . . . . ?
C53 C54 C59 C58 -176.5(7) . . . . ?
C55 C54 C59 C60 178.9(5) . . . . ?
C53 C54 C59 C60 2.1(11) . . . . ?
C57 C58 C59 C54 -0.9(7) . . . . ?
C57 C58 C59 C60 -179.5(5) . . . . ?
C54 C59 C60 C79 109.5(6) . . . . ?
C58 C59 C60 C79 -72.0(6) . . . . ?
C54 C59 C60 C61 -69.7(6) . . . . ?
C58 C59 C60 C61 108.8(6) . . . . ?
C64 N5 C61 C60 -174.8(5) . . . . ?
Fe1 N5 C61 C60 26.8(7) . . . . ?
C64 N5 C61 C62 3.4(6) . . . . ?
Fe1 N5 C61 C62 -154.9(3) . . . . ?
C79 C60 C61 N5 -2.2(8) . . . . ?
C59 C60 C61 N5 176.9(4) . . . . ?
C79 C60 C61 C62 179.8(5) . . . . ?
C59 C60 C61 C62 -1.1(8) . . . . ?
N5 C61 C62 C63 -4.0(6) . . . . ?
C60 C61 C62 C63 174.1(5) . . . . ?
N5 C61 C62 C80 171.5(5) . . . . ?
C60 C61 C62 C80 -10.3(9) . . . . ?
C61 C62 C63 C64 2.9(6) . . . . ?
C80 C62 C63 C64 -173.2(5) . . . . ?
C61 C62 C63 C81 179.6(5) . . . . ?
C80 C62 C63 C81 3.5(9) . . . . ?
C61 N5 C64 C65 -177.8(5) . . . . ?
Fe1 N5 C64 C65 -19.1(7) . . . . ?
C61 N5 C64 C63 -1.6(6) . . . . ?
Fe1 N5 C64 C63 157.2(3) . . . . ?
C62 C63 C64 N5 -0.9(6) . . . . ?
C81 C63 C64 N5 -177.7(5) . . . . ?
C62 C63 C64 C65 175.4(5) . . . . ?
C81 C63 C64 C65 -1.3(9) . . . . ?
N5 C64 C65 C66 7.7(9) . . . . ?
C63 C64 C65 C66 -168.1(5) . . . . ?
C69 N6 C66 C65 175.5(5) . . . . ?
Fe1 N6 C66 C65 10.2(8) . . . . ?
C69 N6 C66 C67 -0.7(6) . . . . ?
Fe1 N6 C66 C67 -165.9(3) . . . . ?
C64 C65 C66 N6 -2.7(9) . . . . ?
C64 C65 C66 C67 172.9(5) . . . . ?
N6 C66 C67 C68 1.4(6) . . . . ?
C65 C66 C67 C68 -174.8(5) . . . . ?
N6 C66 C67 C82 179.4(5) . . . . ?
C65 C66 C67 C82 3.2(9) . . . . ?
C66 C67 C68 C69 -1.4(6) . . . . ?
C82 C67 C68 C69 -179.4(5) . . . . ?
C66 C67 C68 C83 175.6(5) . . . . ?
C82 C67 C68 C83 -2.3(10) . . . . ?
C66 N6 C69 C70 179.9(5) . . . . ?
Fe1 N6 C69 C70 -15.1(7) . . . . ?
C66 N6 C69 C68 -0.3(6) . . . . ?
Fe1 N6 C69 C68 164.8(3) . . . . ?
C67 C68 C69 C70 -179.0(5) . . . . ?
C83 C68 C69 C70 3.8(9) . . . . ?
C67 C68 C69 N6 1.1(6) . . . . ?
C83 C68 C69 N6 -176.0(5) . . . . ?
N6 C69 C70 C71 -4.5(9) . . . . ?
C68 C69 C70 C71 175.6(5) . . . . ?
C74 N7 C71 C70 -179.4(5) . . . . ?
Fe1 N7 C71 C70 19.3(7) . . . . ?
C74 N7 C71 C72 0.8(6) . . . . ?
Fe1 N7 C71 C72 -160.5(4) . . . . ?
C69 C70 C71 N7 2.3(9) . . . . ?
C69 C70 C71 C72 -178.0(5) . . . . ?
N7 C71 C72 C73 -0.6(6) . . . . ?
C70 C71 C72 C73 179.7(5) . . . . ?
N7 C71 C72 C85 173.8(5) . . . . ?
C70 C71 C72 C85 -5.9(9) . . . . ?
C71 C72 C73 C74 0.1(6) . . . . ?
C85 C72 C73 C74 -174.1(6) . . . . ?
C71 C72 C73 C87 178.8(6) . . . . ?
C85 C72 C73 C87 4.6(10) . . . . ?
C71 N7 C74 C75 -178.4(5) . . . . ?
Fe1 N7 C74 C75 -16.9(8) . . . . ?
C71 N7 C74 C73 -0.8(6) . . . . ?
Fe1 N7 C74 C73 160.8(4) . . . . ?
C72 C73 C74 C75 178.0(6) . . . . ?
C87 C73 C74 C75 -0.8(9) . . . . ?
C72 C73 C74 N7 0.4(6) . . . . ?
C87 C73 C74 N7 -178.3(5) . . . . ?
N7 C74 C75 C76 2.4(10) . . . . ?
C73 C74 C75 C76 -174.9(6) . . . . ?
C79 N8 C76 C75 176.5(5) . . . . ?
Fe1 N8 C76 C75 6.5(8) . . . . ?
C79 N8 C76 C77 0.0(6) . . . . ?
Fe1 N8 C76 C77 -169.9(4) . . . . ?
C74 C75 C76 N8 3.2(10) . . . . ?
C74 C75 C76 C77 179.2(6) . . . . ?
N8 C76 C77 C78 -1.9(7) . . . . ?
C75 C76 C77 C78 -178.4(5) . . . . ?
N8 C76 C77 C88 178.7(6) . . . . ?
C75 C76 C77 C88 2.3(10) . . . . ?
C76 C77 C78 C79 2.9(6) . . . . ?
C88 C77 C78 C79 -177.8(6) . . . . ?
C76 C77 C78 C89 -175.6(5) . . . . ?
C88 C77 C78 C89 3.8(10) . . . . ?
C76 N8 C79 C60 -176.2(5) . . . . ?
Fe1 N8 C79 C60 -6.7(8) . . . . ?
C76 N8 C79 C78 1.7(6) . . . . ?
Fe1 N8 C79 C78 171.3(4) . . . . ?
C61 C60 C79 N8 -8.5(8) . . . . ?
C59 C60 C79 N8 172.4(5) . . . . ?
C61 C60 C79 C78 173.9(5) . . . . ?
C59 C60 C79 C78 -5.2(8) . . . . ?
C77 C78 C79 N8 -3.0(6) . . . . ?
C89 C78 C79 N8 175.3(5) . . . . ?
C77 C78 C79 C60 174.9(5) . . . . ?
C89 C78 C79 C60 -6.8(10) . . . . ?
C67 C68 C83 C84 -78.7(8) . . . . ?
C69 C68 C83 C84 97.8(7) . . . . ?
C73 C72 C85 C86 91.6(7) . . . . ?
C71 C72 C85 C86 -81.6(8) . . . . ?
C91A C92A C93A C94A -174.4(14) . . . . ?
C92A C93A C94A C95A 178.6(15) . . . . ?
C93A C94A C95A C96A 176.2(13) . . . . ?
C94A C95A C96A C97A 74.5(13) . . . . ?
