#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028824.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_7028824
loop_
_publ_author_name
'Dey, Soumyajit'
'Rath, Sankar Prasad'
_publ_section_title
;
 Syn-anti conformational switching in an ethane-bridged Co(II)bisporphyrin
 induced by external stimuli: effects of inter-macrocyclic interactions,
 axial ligation and chemical and electrochemical oxidations.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2301
_journal_page_last               2314
_journal_paper_doi               10.1039/c3dt52784k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C96 H104 Cl6 Co2 N8'
_chemical_formula_weight         1700.43
_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                90.352(5)
_cell_angle_beta                 90.037(5)
_cell_angle_gamma                112.077(5)
_cell_formula_units_Z            2
_cell_length_a                   13.595(5)
_cell_length_b                   15.962(5)
_cell_length_c                   20.831(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     4189(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0585
_diffrn_reflns_av_unetI/netI     0.1598
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.8826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'red block'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         15993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1139P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                8934
_reflns_number_total             15993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52784k.txt
_cod_data_source_block           6aprc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7028824
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
Co1 Co -0.13719(8) 0.15687(7) 0.91009(5) 0.0267(3) Uani 1 1 d .
N1 N -0.2378(5) 0.1973(4) 0.9560(3) 0.0279(16) Uani 1 1 d .
N2 N -0.0177(5) 0.2496(5) 0.9538(3) 0.0330(17) Uani 1 1 d .
N3 N -0.0378(5) 0.1199(4) 0.8609(3) 0.0280(16) Uani 1 1 d .
N4 N -0.2575(5) 0.0633(4) 0.8663(3) 0.0295(16) Uani 1 1 d .
C1 C -0.3461(6) 0.1520(5) 0.9622(4) 0.0273(19) Uani 1 1 d .
C2 C -0.3875(6) 0.2091(6) 0.9988(4) 0.034(2) Uani 1 1 d .
C3 C -0.3044(6) 0.2870(5) 1.0145(4) 0.031(2) Uani 1 1 d .
C4 C -0.2119(6) 0.2778(5) 0.9898(4) 0.0296(19) Uani 1 1 d .
C5 C -0.1069(6) 0.3348(6) 1.0057(4) 0.033(2) Uani 1 1 d .
H5 H -0.0978 0.3891 1.0282 0.040 Uiso 1 1 calc R
C6 C -0.0209(6) 0.3196(5) 0.9923(4) 0.0278(19) Uani 1 1 d .
C7 C 0.0850(6) 0.3735(5) 1.0173(4) 0.0279(19) Uani 1 1 d .
C8 C 0.1513(6) 0.3319(6) 0.9946(4) 0.034(2) Uani 1 1 d .
C9 C 0.0882(6) 0.2581(5) 0.9544(4) 0.0273(18) Uani 1 1 d .
C10 C 0.1273(6) 0.2042(5) 0.9182(4) 0.0296(19) Uani 1 1 d .
H10 H 0.1988 0.2103 0.9251 0.036 Uiso 1 1 calc R
C11 C 0.0681(6) 0.1419(5) 0.8724(4) 0.0282(19) Uani 1 1 d .
C12 C 0.1129(6) 0.0987(5) 0.8256(4) 0.0286(19) Uani 1 1 d .
C13 C 0.0347(6) 0.0501(6) 0.7851(4) 0.0299(19) Uani 1 1 d .
C14 C -0.0623(7) 0.0612(6) 0.8080(4) 0.036(2) Uani 1 1 d .
C15 C -0.1610(6) 0.0156(6) 0.7845(4) 0.034(2) Uani 1 1 d .
H15 H -0.1670 -0.0166 0.7453 0.041 Uiso 1 1 calc R
C16 C -0.2531(6) 0.0126(5) 0.8133(4) 0.0277(18) Uani 1 1 d .
C17 C -0.3554(6) -0.0525(6) 0.7967(4) 0.035(2) Uani 1 1 d .
C18 C -0.4252(5) -0.0434(5) 0.8409(4) 0.0284(19) Uani 1 1 d .
C19 C -0.3666(5) 0.0304(5) 0.8846(4) 0.0231(17) Uani 1 1 d .
C20 C -0.4027(6) 0.0671(5) 0.9345(4) 0.0260(18) Uani 1 1 d .
C21 C -0.5034(6) 0.1966(6) 1.0115(4) 0.037(2) Uani 1 1 d .
H21A H -0.5058 0.2402 1.0449 0.044 Uiso 1 1 calc R
H21B H -0.5427 0.1348 1.0277 0.044 Uiso 1 1 calc R
C22 C -0.5573(7) 0.2114(6) 0.9501(5) 0.046(2) Uani 1 1 d .
H22A H -0.6321 0.1996 0.9589 0.070 Uiso 1 1 calc R
H22B H -0.5523 0.1700 0.9164 0.070 Uiso 1 1 calc R
H22C H -0.5217 0.2739 0.9358 0.070 Uiso 1 1 calc R
C23 C -0.3068(7) 0.3677(6) 1.0513(5) 0.046(3) Uani 1 1 d .
H23A H -0.3725 0.3775 1.0404 0.055 Uiso 1 1 calc R
H23B H -0.2456 0.4222 1.0384 0.055 Uiso 1 1 calc R
C24 C -0.3027(9) 0.3550(7) 1.1234(5) 0.065(3) Uani 1 1 d .
H24A H -0.3009 0.4098 1.1457 0.097 Uiso 1 1 calc R
H24B H -0.2387 0.3435 1.1343 0.097 Uiso 1 1 calc R
H24C H -0.3657 0.3036 1.1368 0.097 Uiso 1 1 calc R
C25 C 0.1085(7) 0.4516(6) 1.0636(5) 0.040(2) Uani 1 1 d .
H25A H 0.1849 0.4901 1.0610 0.048 Uiso 1 1 calc R
H25B H 0.0678 0.4886 1.0503 0.048 Uiso 1 1 calc R
C26 C 0.0818(8) 0.4235(7) 1.1319(5) 0.057(3) Uani 1 1 d .
H26A H 0.1008 0.4774 1.1594 0.086 Uiso 1 1 calc R
H26B H 0.1216 0.3867 1.1456 0.086 Uiso 1 1 calc R
H26C H 0.0055 0.3881 1.1355 0.086 Uiso 1 1 calc R
C27 C 0.2676(6) 0.3602(6) 1.0055(5) 0.042(2) Uani 1 1 d .
H27A H 0.2831 0.3060 1.0160 0.050 Uiso 1 1 calc R
H27B H 0.2879 0.4012 1.0433 0.050 Uiso 1 1 calc R
C28 C 0.3362(7) 0.4077(6) 0.9490(5) 0.052(3) Uani 1 1 d .
H28A H 0.4110 0.4211 0.9592 0.078 Uiso 1 1 calc R
H28B H 0.3261 0.4642 0.9403 0.078 Uiso 1 1 calc R
H28C H 0.3158 0.3684 0.9109 0.078 Uiso 1 1 calc R
C29 C 0.2273(6) 0.1085(6) 0.8230(4) 0.033(2) Uani 1 1 d .
H29A H 0.2535 0.1085 0.8674 0.040 Uiso 1 1 calc R
H29B H 0.2318 0.0554 0.8003 0.040 Uiso 1 1 calc R
C30 C 0.2985(6) 0.1931(6) 0.7900(5) 0.044(2) Uani 1 1 d .
H30A H 0.3717 0.1958 0.7906 0.067 Uiso 1 1 calc R
H30B H 0.2951 0.2461 0.8124 0.067 Uiso 1 1 calc R
H30C H 0.2750 0.1926 0.7454 0.067 Uiso 1 1 calc R
C31 C 0.0362(7) -0.0072(7) 0.7280(5) 0.053(3) Uani 1 1 d .
H31A H -0.0281 -0.0634 0.7284 0.064 Uiso 1 1 calc R
H31B H 0.0989 -0.0244 0.7309 0.064 Uiso 1 1 calc R
C32 C 0.0403(9) 0.0421(9) 0.6650(6) 0.081(4) Uani 1 1 d .
H32A H 0.0459 0.0042 0.6291 0.121 Uiso 1 1 calc R
H32B H 0.1022 0.0991 0.6652 0.121 Uiso 1 1 calc R
H32C H -0.0245 0.0547 0.6602 0.121 Uiso 1 1 calc R
C33 C -0.3803(7) -0.1171(7) 0.7387(4) 0.044(2) Uani 1 1 d .
H33A H -0.3248 -0.1431 0.7352 0.052 Uiso 1 1 calc R
H33B H -0.4491 -0.1676 0.7458 0.052 Uiso 1 1 calc R
C34 C -0.3857(7) -0.0710(7) 0.6761(5) 0.054(3) Uani 1 1 d .
H34A H -0.4193 -0.1169 0.6430 0.080 Uiso 1 1 calc R
H34B H -0.3138 -0.0332 0.6625 0.080 Uiso 1 1 calc R
H34C H -0.4275 -0.0332 0.6823 0.080 Uiso 1 1 calc R
C35 C -0.5448(6) -0.0931(6) 0.8340(4) 0.039(2) Uani 1 1 d .
H35A H -0.5594 -0.1415 0.8013 0.046 Uiso 1 1 calc R
H35B H -0.5743 -0.1218 0.8754 0.046 Uiso 1 1 calc R
C36 C -0.5998(6) -0.0297(6) 0.8145(4) 0.036(2) Uani 1 1 d .
H36A H -0.6760 -0.0645 0.8089 0.054 Uiso 1 1 calc R
H36B H -0.5699 -0.0003 0.7740 0.054 Uiso 1 1 calc R
H36C H -0.5891 0.0163 0.8480 0.054 Uiso 1 1 calc R
C37 C -0.5092(6) 0.0107(6) 0.9653(4) 0.032(2) Uani 1 1 d .
H37A H -0.5569 0.0448 0.9645 0.038 Uiso 1 1 calc R
H37B H -0.5436 -0.0462 0.9408 0.038 Uiso 1 1 calc R
Co2 Co 0.36387(8) 0.67130(7) 0.58409(5) 0.0248(3) Uani 1 1 d .
N1A N 0.2442(5) 0.5839(4) 0.6309(3) 0.0258(15) Uani 1 1 d .
N2A N 0.4644(5) 0.6378(4) 0.6348(3) 0.0262(15) Uani 1 1 d .
N3A N 0.4834(5) 0.7594(4) 0.5389(3) 0.0284(16) Uani 1 1 d .
N4A N 0.2627(4) 0.7076(4) 0.5362(3) 0.0246(15) Uani 1 1 d .
C1A C 0.1395(6) 0.5507(5) 0.6139(4) 0.0288(19) Uani 1 1 d .
C2A C 0.0783(6) 0.4874(5) 0.6638(4) 0.0269(18) Uani 1 1 d .
C3A C 0.1482(6) 0.4859(5) 0.7099(4) 0.0296(19) Uani 1 1 d .
C4A C 0.2520(6) 0.5424(5) 0.6865(4) 0.0270(18) Uani 1 1 d .
C5A C 0.3462(6) 0.5461(5) 0.7152(4) 0.0290(19) Uani 1 1 d .
H5A H 0.3419 0.5188 0.7561 0.035 Uiso 1 1 calc R
C6A C 0.4450(6) 0.5868(6) 0.6881(4) 0.0300(19) Uani 1 1 d .
C7A C 0.5396(6) 0.5746(6) 0.7111(4) 0.033(2) Uani 1 1 d .
C8A C 0.6145(6) 0.6183(5) 0.6694(4) 0.031(2) Uani 1 1 d .
C9A C 0.5712(6) 0.6590(5) 0.6221(4) 0.0289(19) Uani 1 1 d .
C10A C 0.6247(6) 0.7142(5) 0.5733(4) 0.0278(19) Uani 1 1 d .
H10A H 0.6944 0.7171 0.5644 0.033 Uiso 1 1 calc R
C11A C 0.5863(6) 0.7656(5) 0.5363(4) 0.0272(18) Uani 1 1 d .
C12A C 0.6471(6) 0.8374(6) 0.4945(4) 0.034(2) Uani 1 1 d .
C13A C 0.5832(6) 0.8781(5) 0.4726(4) 0.031(2) Uani 1 1 d .
C14A C 0.4813(6) 0.8275(5) 0.4994(4) 0.0291(19) Uani 1 1 d .
C15A C 0.3868(6) 0.8397(5) 0.4837(4) 0.0301(19) Uani 1 1 d .
H15A H 0.3932 0.8934 0.4617 0.036 Uiso 1 1 calc R
C16A C 0.2879(6) 0.7810(5) 0.4975(4) 0.0269(19) Uani 1 1 d .
C17A C 0.1902(6) 0.7851(6) 0.4693(4) 0.032(2) Uani 1 1 d .
C18A C 0.1091(6) 0.7106(5) 0.4879(4) 0.0290(19) Uani 1 1 d .
C19A C 0.1532(6) 0.6589(5) 0.5302(4) 0.0232(17) Uani 1 1 d .
C20A C 0.0965(5) 0.5791(5) 0.5615(4) 0.0245(18) Uani 1 1 d .
C21A C -0.0404(5) 0.4414(6) 0.6724(5) 0.040(2) Uani 1 1 d .
H21C H -0.0551 0.3989 0.7088 0.048 Uiso 1 1 calc R
H21D H -0.0719 0.4059 0.6332 0.048 Uiso 1 1 calc R
C22A C -0.0923(7) 0.5099(6) 0.6851(5) 0.044(2) Uani 1 1 d .
H22D H -0.1675 0.4778 0.6952 0.067 Uiso 1 1 calc R
H22E H -0.0859 0.5470 0.6468 0.067 Uiso 1 1 calc R
H22F H -0.0567 0.5490 0.7213 0.067 Uiso 1 1 calc R
C23A C 0.1254(6) 0.4347(6) 0.7720(5) 0.041(2) Uani 1 1 d .
H23C H 0.0614 0.4393 0.7918 0.049 Uiso 1 1 calc R
H23D H 0.1857 0.4630 0.8019 0.049 Uiso 1 1 calc R
C24A C 0.1079(7) 0.3366(7) 0.7630(5) 0.050(3) Uani 1 1 d .
H24D H 0.0906 0.3057 0.8044 0.075 Uiso 1 1 calc R
H24E H 0.1726 0.3316 0.7459 0.075 Uiso 1 1 calc R
H24F H 0.0492 0.3086 0.7329 0.075 Uiso 1 1 calc R
C25A C 0.5432(6) 0.5225(7) 0.7699(5) 0.048(3) Uani 1 1 d .
H25C H 0.5999 0.4983 0.7645 0.058 Uiso 1 1 calc R
H25D H 0.4750 0.4703 0.7735 0.058 Uiso 1 1 calc R
C26A C 0.5632(9) 0.5768(8) 0.8325(5) 0.072(4) Uani 1 1 d .
H26D H 0.5539 0.5359 0.8689 0.109 Uiso 1 1 calc R
H26E H 0.5126 0.6071 0.8360 0.109 Uiso 1 1 calc R
H26F H 0.6357 0.6221 0.8327 0.109 Uiso 1 1 calc R
C27A C 0.7305(6) 0.6270(6) 0.6694(4) 0.036(2) Uani 1 1 d .
H27C H 0.7524 0.6213 0.6248 0.044 Uiso 1 1 calc R
H27D H 0.7370 0.5769 0.6946 0.044 Uiso 1 1 calc R
C28A C 0.8052(6) 0.7175(7) 0.6979(5) 0.050(3) Uani 1 1 d .
H28D H 0.8777 0.7187 0.6993 0.074 Uiso 1 1 calc R
H28E H 0.7822 0.7245 0.7415 0.074 Uiso 1 1 calc R
H28F H 0.8032 0.7671 0.6711 0.074 Uiso 1 1 calc R
C29A C 0.7634(6) 0.8595(6) 0.4797(4) 0.038(2) Uani 1 1 d .
H29C H 0.7745 0.8021 0.4735 0.046 Uiso 1 1 calc R
H29D H 0.7807 0.8930 0.4388 0.046 Uiso 1 1 calc R
C30A C 0.8397(6) 0.9148(6) 0.5308(5) 0.052(3) Uani 1 1 d .
H30D H 0.9126 0.9259 0.5176 0.078 Uiso 1 1 calc R
H30E H 0.8247 0.8816 0.5714 0.078 Uiso 1 1 calc R
H30F H 0.8311 0.9726 0.5366 0.078 Uiso 1 1 calc R
C31A C 0.6084(7) 0.9541(6) 0.4273(4) 0.036(2) Uani 1 1 d .
H31C H 0.6830 0.9957 0.4338 0.044 Uiso 1 1 calc R
H31D H 0.5622 0.9881 0.4363 0.044 Uiso 1 1 calc R
C32A C 0.5928(9) 0.9213(7) 0.3577(4) 0.055(3) Uani 1 1 d .
H32D H 0.6085 0.9733 0.3291 0.082 Uiso 1 1 calc R
H32E H 0.5191 0.8798 0.3512 0.082 Uiso 1 1 calc R
H32F H 0.6407 0.8899 0.3481 0.082 Uiso 1 1 calc R
C33A C 0.1879(6) 0.8558(6) 0.4238(4) 0.038(2) Uani 1 1 d .
H33C H 0.2507 0.9118 0.4318 0.045 Uiso 1 1 calc R
H33D H 0.1238 0.8694 0.4322 0.045 Uiso 1 1 calc R
C34A C 0.1875(9) 0.8277(7) 0.3532(5) 0.060(3) Uani 1 1 d .
H34D H 0.1836 0.8758 0.3256 0.090 Uiso 1 1 calc R
H34E H 0.1260 0.7719 0.3450 0.090 Uiso 1 1 calc R
H34F H 0.2528 0.8175 0.3439 0.090 Uiso 1 1 calc R
C35A C -0.0030(6) 0.6945(6) 0.4714(4) 0.036(2) Uani 1 1 d .
H35C H -0.0398 0.6309 0.4574 0.043 Uiso 1 1 calc R
H35D H -0.0047 0.7340 0.4353 0.043 Uiso 1 1 calc R
C36A C -0.0620(6) 0.7142(6) 0.5299(5) 0.046(3) Uani 1 1 d .
H36D H -0.1362 0.7009 0.5183 0.069 Uiso 1 1 calc R
H36E H -0.0279 0.7780 0.5423 0.069 Uiso 1 1 calc R
H36F H -0.0590 0.6761 0.5659 0.069 Uiso 1 1 calc R
C37A C -0.0066(6) 0.5177(5) 0.5327(4) 0.0293(19) Uani 1 1 d .
H37C H -0.0548 0.5509 0.5291 0.035 Uiso 1 1 calc R
H37D H -0.0401 0.4659 0.5617 0.035 Uiso 1 1 calc R
C38 C -0.1775(7) 0.1047(6) 1.0758(5) 0.046(2) Uani 1 1 d .
H38 H -0.2393 0.1172 1.0846 0.055 Uiso 1 1 calc R
C39 C -0.0868(9) 0.1496(7) 1.1088(5) 0.051(3) Uani 1 1 d .
H39 H -0.0860 0.1925 1.1408 0.061 Uiso 1 1 calc R
C40 C 0.0089(7) 0.1330(6) 1.0960(4) 0.039(2) Uani 1 1 d .
C41 C 0.0032(7) 0.0663(5) 1.0481(4) 0.0296(19) Uani 1 1 d .
C42 C -0.0925(6) 0.0203(6) 1.0140(4) 0.032(2) Uani 1 1 d .
C43 C -0.1815(7) 0.0401(6) 1.0288(4) 0.036(2) Uani 1 1 d .
H43 H -0.2462 0.0092 1.0065 0.044 Uiso 1 1 calc R
C44 C 0.1040(9) 0.1806(6) 1.1292(5) 0.050(3) Uani 1 1 d .
H44 H 0.1067 0.2249 1.1606 0.060 Uiso 1 1 calc R
C45 C 0.1934(8) 0.1623(7) 1.1158(5) 0.052(3) Uani 1 1 d .
H45 H 0.2576 0.1930 1.1386 0.063 Uiso 1 1 calc R
C46 C 0.1892(7) 0.0983(6) 1.0683(5) 0.042(2) Uani 1 1 d .
H46 H 0.2523 0.0879 1.0595 0.050 Uiso 1 1 calc R
C47 C 0.0983(6) 0.0491(5) 1.0335(4) 0.034(2) Uani 1 1 d .
C38A C 0.4049(6) 0.5186(6) 0.4867(4) 0.0303(19) Uani 1 1 d .
C39A C 0.3181(6) 0.5386(6) 0.4736(4) 0.034(2) Uani 1 1 d .
H39A H 0.2558 0.5119 0.4986 0.040 Uiso 1 1 calc R
C40A C 0.3185(7) 0.5976(6) 0.4242(4) 0.038(2) Uani 1 1 d .
H40A H 0.2562 0.6096 0.4160 0.045 Uiso 1 1 calc R
C41A C 0.4056(7) 0.6379(6) 0.3880(4) 0.037(2) Uani 1 1 d .
H41A H 0.4041 0.6773 0.3544 0.045 Uiso 1 1 calc R
C42A C 0.4988(7) 0.6216(6) 0.4001(4) 0.034(2) Uani 1 1 d .
C43A C 0.5912(7) 0.6655(6) 0.3652(4) 0.036(2) Uani 1 1 d .
H43A H 0.5913 0.7067 0.3325 0.043 Uiso 1 1 calc R
C44A C 0.6808(7) 0.6499(6) 0.3774(5) 0.040(2) Uani 1 1 d .
H44A H 0.7425 0.6796 0.3525 0.049 Uiso 1 1 calc R
C45A C 0.6838(7) 0.5908(6) 0.4261(5) 0.039(2) Uani 1 1 d .
H45A H 0.7478 0.5819 0.4345 0.047 Uiso 1 1 calc R
C46A C 0.5940(6) 0.5451(5) 0.4624(4) 0.0289(19) Uani 1 1 d .
C47A C 0.5013(6) 0.5626(5) 0.4498(4) 0.0263(18) Uani 1 1 d .
C48 C -0.3041(6) 0.2726(6) 0.8259(5) 0.046(3) Uani 1 1 d .
H48 H -0.3201 0.2460 0.8698 0.055 Uiso 1 1 calc R
Cl1 Cl -0.3882(2) 0.1949(2) 0.77124(16) 0.0702(8) Uani 1 1 d .
Cl2 Cl -0.17004(19) 0.2951(2) 0.80956(14) 0.0635(8) Uani 1 1 d .
Cl3 Cl -0.3296(3) 0.3730(2) 0.82542(19) 0.0842(10) Uani 1 1 d .
C49 C 0.2060(7) 0.7694(6) 0.6772(5) 0.044(2) Uani 1 1 d .
H49 H 0.1803 0.7184 0.6456 0.053 Uiso 1 1 calc R
Cl4 Cl 0.34506(18) 0.81736(18) 0.67394(13) 0.0548(7) Uani 1 1 d .
Cl5 Cl 0.1550(2) 0.85072(19) 0.65536(17) 0.0700(9) Uani 1 1 d .
Cl6 Cl 0.1632(3) 0.7275(2) 0.75259(15) 0.0838(10) Uani 1 1 d .
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
N3 Co1 N2 89.9(3) . .
N3 Co1 N1 177.3(3) . .
N2 Co1 N1 90.6(3) . .
N3 Co1 N4 90.2(3) . .
N2 Co1 N4 179.8(3) . .
N1 Co1 N4 89.4(3) . .
C1 N1 C4 106.6(6) . .
C1 N1 Co1 127.7(5) . .
C4 N1 Co1 125.6(5) . .
C6 N2 C9 105.3(7) . .
C6 N2 Co1 127.2(5) . .
C9 N2 Co1 127.5(6) . .
C11 N3 C14 105.7(7) . .
C11 N3 Co1 127.8(6) . .
C14 N3 Co1 126.4(5) . .
C16 N4 C19 105.5(6) . .
C16 N4 Co1 127.1(5) . .
C19 N4 Co1 127.3(5) . .
N1 C1 C20 123.7(7) . .
N1 C1 C2 108.1(7) . .
C20 C1 C2 128.1(7) . .
C3 C2 C1 108.1(7) . .
C3 C2 C21 122.3(7) . .
C1 C2 C21 129.1(8) . .
C2 C3 C4 106.4(7) . .
C2 C3 C23 128.3(7) . .
C4 C3 C23 125.3(8) . .
N1 C4 C5 123.8(7) . .
N1 C4 C3 110.7(7) . .
C5 C4 C3 124.8(8) . .
C6 C5 C4 126.0(8) . .
C6 C5 H5 117.0 . .
C4 C5 H5 117.0 . .
C5 C6 N2 125.0(8) . .
C5 C6 C7 124.3(8) . .
N2 C6 C7 110.7(6) . .
C8 C7 C6 105.8(7) . .
C8 C7 C25 129.6(8) . .
C6 C7 C25 124.4(7) . .
C7 C8 C9 107.1(7) . .
C7 C8 C27 127.6(8) . .
C9 C8 C27 125.2(8) . .
C10 C9 N2 123.9(7) . .
C10 C9 C8 124.9(7) . .
N2 C9 C8 111.1(7) . .
C9 C10 C11 123.9(7) . .
C9 C10 H10 118.1 . .
C11 C10 H10 118.1 . .
N3 C11 C10 124.9(7) . .
N3 C11 C12 110.6(7) . .
C10 C11 C12 124.2(7) . .
C13 C12 C11 108.0(7) . .
C13 C12 C29 126.7(8) . .
C11 C12 C29 125.3(8) . .
C12 C13 C14 106.1(7) . .
C12 C13 C31 130.8(7) . .
C14 C13 C31 123.1(8) . .
C15 C14 N3 125.5(7) . .
C15 C14 C13 124.8(8) . .
N3 C14 C13 109.5(7) . .
C14 C15 C16 124.7(8) . .
C14 C15 H15 117.6 . .
C16 C15 H15 117.6 . .
C15 C16 N4 124.6(7) . .
C15 C16 C17 123.2(8) . .
N4 C16 C17 111.7(7) . .
C18 C17 C16 106.7(7) . .
C18 C17 C33 127.7(7) . .
C16 C17 C33 125.6(7) . .
C17 C18 C19 108.2(6) . .
C17 C18 C35 122.0(7) . .
C19 C18 C35 128.9(7) . .
C20 C19 N4 122.5(7) . .
C20 C19 C18 129.7(7) . .
N4 C19 C18 107.8(6) . .
C19 C20 C1 124.4(7) . .
C19 C20 C37 118.8(7) . .
C1 C20 C37 116.7(7) . .
C2 C21 C22 111.1(7) . .
C2 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
C2 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 C23 C24 111.8(8) . .
C3 C23 H23A 109.3 . .
C24 C23 H23A 109.3 . .
C3 C23 H23B 109.3 . .
C24 C23 H23B 109.3 . .
H23A C23 H23B 107.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C7 113.9(8) . .
C26 C25 H25A 108.8 . .
C7 C25 H25A 108.8 . .
C26 C25 H25B 108.8 . .
C7 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C8 C27 C28 114.6(8) . .
C8 C27 H27A 108.6 . .
C28 C27 H27A 108.6 . .
C8 C27 H27B 108.6 . .
C28 C27 H27B 108.6 . .
H27A C27 H27B 107.6 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C12 113.6(7) . .
C30 C29 H29A 108.8 . .
C12 C29 H29A 108.8 . .
C30 C29 H29B 108.8 . .
C12 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C13 C31 C32 111.9(9) . .
C13 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
C13 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
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 C17 112.8(8) . .
C34 C33 H33A 109.0 . .
C17 C33 H33A 109.0 . .
C34 C33 H33B 109.0 . .
C17 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C18 111.9(7) . .
C36 C35 H35A 109.2 . .
C18 C35 H35A 109.2 . .
C36 C35 H35B 109.2 . .
C18 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
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 . .
C37 C37 C20 109.5(8) 2_457 .
C37 C37 H37A 109.8 2_457 .
C20 C37 H37A 109.8 . .
C37 C37 H37B 109.8 2_457 .
C20 C37 H37B 109.8 . .
H37A C37 H37B 108.2 . .
N3A Co2 N2A 89.0(3) . .
N3A Co2 N4A 91.4(3) . .
N2A Co2 N4A 177.8(3) . .
N3A Co2 N1A 179.1(3) . .
N2A Co2 N1A 90.7(3) . .
N4A Co2 N1A 88.8(3) . .
C4A N1A C1A 106.9(6) . .
C4A N1A Co2 125.3(5) . .
C1A N1A Co2 127.8(5) . .
C6A N2A C9A 104.9(6) . .
C6A N2A Co2 128.0(5) . .
C9A N2A Co2 127.1(5) . .
C11A N3A C14A 104.0(6) . .
C11A N3A Co2 128.7(5) . .
C14A N3A Co2 127.2(5) . .
C16A N4A C19A 107.4(6) . .
C16A N4A Co2 125.7(5) . .
C19A N4A Co2 126.7(5) . .
N1A C1A C20A 125.3(7) . .
N1A C1A C2A 108.8(7) . .
C20A C1A C2A 125.6(7) . .
C3A C2A C1A 107.2(7) . .
C3A C2A C21A 122.1(7) . .
C1A C2A C21A 130.0(7) . .
C2A C3A C4A 105.8(7) . .
C2A C3A C23A 128.2(7) . .
C4A C3A C23A 126.0(7) . .
N1A C4A C5A 125.7(7) . .
N1A C4A C3A 111.0(7) . .
C5A C4A C3A 123.0(7) . .
C6A C5A C4A 124.1(8) . .
C6A C5A H5A 117.9 . .
C4A C5A H5A 117.9 . .
N2A C6A C5A 124.2(7) . .
N2A C6A C7A 111.8(7) . .
C5A C6A C7A 123.8(7) . .
C8A C7A C6A 104.8(7) . .
C8A C7A C25A 131.0(7) . .
C6A C7A C25A 124.2(7) . .
C7A C8A C9A 109.3(7) . .
C7A C8A C27A 127.6(8) . .
C9A C8A C27A 123.1(7) . .
C10A C9A N2A 123.8(7) . .
C10A C9A C8A 127.0(7) . .
N2A C9A C8A 109.2(7) . .
C9A C10A C11A 125.5(7) . .
C9A C10A H10A 117.3 . .
C11A C10A H10A 117.3 . .
N3A C11A C10A 123.0(7) . .
N3A C11A C12A 110.5(7) . .
C10A C11A C12A 126.3(7) . .
C13A C12A C11A 108.2(7) . .
C13A C12A C29A 128.6(8) . .
C11A C12A C29A 123.3(8) . .
C12A C13A C14A 104.9(7) . .
C12A C13A C31A 128.5(7) . .
C14A C13A C31A 126.5(7) . .
N3A C14A C15A 122.7(7) . .
N3A C14A C13A 112.4(7) . .
C15A C14A C13A 124.7(7) . .
C16A C15A C14A 125.1(8) . .
C16A C15A H15A 117.4 . .
C14A C15A H15A 117.4 . .
C15A C16A N4A 126.2(7) . .
C15A C16A C17A 124.1(7) . .
N4A C16A C17A 109.6(6) . .
C18A C17A C16A 107.3(7) . .
C18A C17A C33A 128.1(7) . .
C16A C17A C33A 124.3(7) . .
C17A C18A C19A 107.5(7) . .
C17A C18A C35A 122.2(7) . .
C19A C18A C35A 130.1(7) . .
C20A C19A N4A 125.3(7) . .
C20A C19A C18A 126.6(7) . .
N4A C19A C18A 108.0(6) . .
C19A C20A C1A 121.2(7) . .
C19A C20A C37A 118.3(7) . .
C1A C20A C37A 120.1(7) . .
C2A C21A C22A 111.6(7) . .
C2A C21A H21C 109.3 . .
C22A C21A H21C 109.3 . .
C2A C21A H21D 109.3 . .
C22A C21A H21D 109.3 . .
H21C C21A H21D 108.0 . .
C21A C22A H22D 109.5 . .
C21A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C21A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C3A C23A C24A 112.5(8) . .
C3A C23A H23C 109.1 . .
C24A C23A H23C 109.1 . .
C3A C23A H23D 109.1 . .
C24A C23A H23D 109.1 . .
H23C C23A H23D 107.8 . .
C23A C24A H24D 109.5 . .
C23A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C23A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C7A C25A C26A 114.8(8) . .
C7A C25A H25C 108.6 . .
C26A C25A H25C 108.6 . .
C7A C25A H25D 108.6 . .
C26A C25A H25D 108.6 . .
H25C C25A H25D 107.5 . .
C25A C26A H26D 109.5 . .
C25A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C25A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C8A C27A C28A 112.3(7) . .
C8A C27A H27C 109.2 . .
C28A C27A H27C 109.2 . .
C8A C27A H27D 109.2 . .
C28A C27A H27D 109.2 . .
H27C C27A H27D 107.9 . .
C27A C28A H28D 109.5 . .
C27A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C30A C29A C12A 114.7(8) . .
C30A C29A H29C 108.6 . .
C12A C29A H29C 108.6 . .
C30A C29A H29D 108.6 . .
C12A C29A H29D 108.6 . .
H29C C29A H29D 107.6 . .
C29A C30A H30D 109.5 . .
C29A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C29A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C13A C31A C32A 111.7(8) . .
C13A C31A H31C 109.3 . .
C32A C31A H31C 109.3 . .
C13A C31A H31D 109.3 . .
C32A C31A H31D 109.3 . .
H31C C31A H31D 107.9 . .
C31A C32A H32D 109.5 . .
C31A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C17A C33A C34A 113.1(7) . .
C17A C33A H33C 109.0 . .
C34A C33A H33C 109.0 . .
C17A C33A H33D 109.0 . .
C34A C33A H33D 109.0 . .
H33C C33A H33D 107.8 . .
C33A C34A H34D 109.5 . .
C33A C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C33A C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C18A C35A C36A 111.0(7) . .
C18A C35A H35C 109.4 . .
C36A C35A H35C 109.4 . .
C18A C35A H35D 109.4 . .
C36A C35A H35D 109.4 . .
H35C C35A H35D 108.0 . .
C35A C36A H36D 109.5 . .
C35A C36A H36E 109.5 . .
H36D C36A H36E 109.5 . .
C35A C36A H36F 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
C20A C37A C37A 112.9(7) . 2_566
C20A C37A H37C 109.0 . .
C37A C37A H37C 109.0 2_566 .
C20A C37A H37D 109.0 . .
C37A C37A H37D 109.0 2_566 .
H37C C37A H37D 107.8 . .
C39 C38 C43 120.9(8) . .
C39 C38 H38 119.6 . .
C43 C38 H38 119.6 . .
C38 C39 C40 120.9(9) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C44 C40 C41 121.3(8) . .
C44 C40 C39 121.2(9) . .
C41 C40 C39 117.5(9) . .
C42 C41 C40 120.7(8) . .
C42 C41 C47 120.5(8) . .
C40 C41 C47 118.8(8) . .
C43 C42 C41 118.6(8) . .
C43 C42 C47 121.1(8) . 2_557
C41 C42 C47 120.3(7) . 2_557
C42 C43 C38 121.4(9) . .
C42 C43 H43 119.3 . .
C38 C43 H43 119.3 . .
C45 C44 C40 119.3(9) . .
C45 C44 H44 120.4 . .
C40 C44 H44 120.4 . .
C44 C45 C46 119.9(9) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C47 C46 C45 123.9(8) . .
C47 C46 H46 118.1 . .
C45 C46 H46 118.1 . .
C46 C47 C41 116.8(8) . .
C46 C47 C42 124.0(7) . 2_557
C41 C47 C42 119.1(7) . 2_557
C39A C38A C47A 118.8(8) . .
C39A C38A C46A 122.8(7) . 2_666
C47A C38A C46A 118.5(7) . 2_666
C38A C39A C40A 121.6(8) . .
C38A C39A H39A 119.2 . .
C40A C39A H39A 119.2 . .
C41A C40A C39A 121.1(8) . .
C41A C40A H40A 119.4 . .
C39A C40A H40A 119.4 . .
C40A C41A C42A 120.1(8) . .
C40A C41A H41A 120.0 . .
C42A C41A H41A 120.0 . .
C43A C42A C41A 121.0(8) . .
C43A C42A C47A 118.7(8) . .
C41A C42A C47A 120.3(8) . .
C44A C43A C42A 120.7(8) . .
C44A C43A H43A 119.6 . .
C42A C43A H43A 119.6 . .
C43A C44A C45A 121.0(8) . .
C43A C44A H44A 119.5 . .
C45A C44A H44A 119.5 . .
C46A C45A C44A 120.7(8) . .
C46A C45A H45A 119.7 . .
C44A C45A H45A 119.7 . .
C45A C46A C47A 117.8(8) . .
C45A C46A C38A 121.5(7) . 2_666
C47A C46A C38A 120.7(7) . 2_666
C42A C47A C46A 121.0(7) . .
C42A C47A C38A 118.1(7) . .
C46A C47A C38A 120.9(7) . .
Cl1 C48 Cl2 111.7(6) . .
Cl1 C48 Cl3 109.7(5) . .
Cl2 C48 Cl3 110.8(5) . .
Cl1 C48 H48 108.1 . .
Cl2 C48 H48 108.1 . .
Cl3 C48 H48 108.1 . .
Cl6 C49 Cl5 111.1(5) . .
Cl6 C49 Cl4 111.0(5) . .
Cl5 C49 Cl4 109.2(5) . .
Cl6 C49 H49 108.5 . .
Cl5 C49 H49 108.5 . .
Cl4 C49 H49 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 1.955(6) .
Co1 N2 1.959(7) .
Co1 N1 1.965(7) .
Co1 N4 1.970(7) .
N1 C1 1.382(9) .
N1 C4 1.384(11) .
N2 C6 1.384(10) .
N2 C9 1.395(9) .
N3 C11 1.368(9) .
N3 C14 1.397(11) .
N4 C16 1.381(10) .
N4 C19 1.428(9) .
C1 C20 1.403(11) .
C1 C2 1.451(11) .
C2 C3 1.367(12) .
C2 C21 1.536(10) .
C3 C4 1.417(10) .
C3 C23 1.505(12) .
C4 C5 1.413(11) .
C5 C6 1.310(10) .
C5 H5 0.9500 .
C6 C7 1.466(11) .
C7 C8 1.387(11) .
C7 C25 1.507(12) .
C8 C9 1.433(12) .
C8 C27 1.489(11) .
C9 C10 1.388(11) .
C10 C11 1.390(12) .
C10 H10 0.9500 .
C11 C12 1.449(11) .
C12 C13 1.346(11) .
C12 C29 1.506(10) .
C13 C14 1.474(11) .
C13 C31 1.502(12) .
C14 C15 1.353(11) .
C15 C16 1.372(10) .
C15 H15 0.9500 .
C16 C17 1.429(11) .
C17 C18 1.369(11) .
C17 C33 1.537(12) .
C18 C19 1.460(11) .
C18 C35 1.525(10) .
C19 C20 1.368(10) .
C20 C37 1.533(11) .
C21 C22 1.536(12) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.520(14) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.498(13) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.521(13) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.505(12) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.524(15) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.516(13) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.523(11) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C37 1.528(16) 2_457
C37 H37A 0.9900 .
C37 H37B 0.9900 .
Co2 N3A 1.950(7) .
Co2 N2A 1.956(6) .
Co2 N4A 1.957(6) .
Co2 N1A 1.964(6) .
N1A C4A 1.362(10) .
N1A C1A 1.365(9) .
N2A C6A 1.348(10) .
N2A C9A 1.388(9) .
N3A C11A 1.366(9) .
N3A C14A 1.376(10) .
N4A C16A 1.360(10) .
N4A C19A 1.402(9) .
C1A C20A 1.394(11) .
C1A C2A 1.474(11) .
C2A C3A 1.357(10) .
C2A C21A 1.513(10) .
C3A C4A 1.447(11) .
C3A C23A 1.503(12) .
C4A C5A 1.393(10) .
C5A C6A 1.376(10) .
C5A H5A 0.9500 .
C6A C7A 1.452(10) .
C7A C8A 1.325(11) .
C7A C25A 1.496(12) .
C8A C9A 1.426(11) .
C8A C27A 1.530(10) .
C9A C10A 1.366(11) .
C10A C11A 1.368(11) .
C10A H10A 0.9500 .
C11A C12A 1.434(11) .
C12A C13A 1.346(11) .
C12A C29A 1.517(11) .
C13A C14A 1.431(11) .
C13A C31A 1.477(11) .
C14A C15A 1.408(10) .
C15A C16A 1.351(10) .
C15A H15A 0.9500 .
C16A C17A 1.476(11) .
C17A C18A 1.342(11) .
C17A C33A 1.486(11) .
C18A C19A 1.482(10) .
C18A C35A 1.487(10) .
C19A C20A 1.384(10) .
C20A C37A 1.497(10) .
C21A C22A 1.530(12) .
C21A H21C 0.9900 .
C21A H21D 0.9900 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A C24A 1.504(13) .
C23A H23C 0.9900 .
C23A H23D 0.9900 .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C25A C26A 1.528(15) .
C25A H25C 0.9900 .
C25A H25D 0.9900 .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
C27A C28A 1.535(12) .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A C30A 1.512(13) .
C29A H29C 0.9900 .
C29A H29D 0.9900 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C31A C32A 1.525(13) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A C34A 1.535(13) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
C35A C36A 1.553(12) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
C37A C37A 1.506(16) 2_566
C37A H37C 0.9900 .
C37A H37D 0.9900 .
C38 C39 1.355(14) .
C38 C43 1.404(13) .
C38 H38 0.9500 .
C39 C40 1.446(12) .
C39 H39 0.9500 .
C40 C44 1.409(13) .
C40 C41 1.435(12) .
C41 C42 1.418(11) .
C41 C47 1.451(11) .
C42 C43 1.395(11) .
C42 C47 1.460(12) 2_557
C43 H43 0.9500 .
C44 C45 1.381(14) .
C44 H44 0.9500 .
C45 C46 1.403(14) .
C45 H45 0.9500 .
C46 C47 1.391(12) .
C46 H46 0.9500 .
C47 C42 1.460(12) 2_557
C38A C39A 1.362(11) .
C38A C47A 1.455(11) .
C38A C46A 1.477(11) 2_666
C39A C40A 1.397(12) .
C39A H39A 0.9500 .
C40A C41A 1.348(12) .
C40A H40A 0.9500 .
C41A C42A 1.410(11) .
C41A H41A 0.9500 .
C42A C43A 1.394(11) .
C42A C47A 1.412(11) .
C43A C44A 1.355(12) .
C43A H43A 0.9500 .
C44A C45A 1.401(12) .
C44A H44A 0.9500 .
C45A C46A 1.390(11) .
C45A H45A 0.9500 .
C46A C47A 1.414(10) .
C46A C38A 1.477(11) 2_666
C48 Cl1 1.749(10) .
C48 Cl2 1.754(9) .
C48 Cl3 1.763(10) .
C48 H48 1.0000 .
C49 Cl6 1.724(10) .
C49 Cl5 1.748(9) .
C49 Cl4 1.754(10) .
C49 H49 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_4
N3 Co1 N1 C1 95(6) . .
N2 Co1 N1 C1 -164.6(7) . .
N4 Co1 N1 C1 15.2(7) . .
N3 Co1 N1 C4 -86(6) . .
N2 Co1 N1 C4 14.2(6) . .
N4 Co1 N1 C4 -166.0(6) . .
N3 Co1 N2 C6 168.5(7) . .
N1 Co1 N2 C6 -8.9(7) . .
N4 Co1 N2 C6 -96(100) . .
N3 Co1 N2 C9 -13.3(7) . .
N1 Co1 N2 C9 169.3(7) . .
N4 Co1 N2 C9 82(100) . .
N2 Co1 N3 C11 14.3(6) . .
N1 Co1 N3 C11 114(6) . .
N4 Co1 N3 C11 -165.5(6) . .
N2 Co1 N3 C14 -169.1(7) . .
N1 Co1 N3 C14 -69(6) . .
N4 Co1 N3 C14 11.1(7) . .
N3 Co1 N4 C16 -11.2(6) . .
N2 Co1 N4 C16 -107(100) . .
N1 Co1 N4 C16 166.2(6) . .
N3 Co1 N4 C19 165.4(6) . .
N2 Co1 N4 C19 70(100) . .
N1 Co1 N4 C19 -17.3(6) . .
C4 N1 C1 C20 180.0(7) . .
Co1 N1 C1 C20 -1.0(11) . .
C4 N1 C1 C2 2.5(9) . .
Co1 N1 C1 C2 -178.5(5) . .
N1 C1 C2 C3 -0.5(10) . .
C20 C1 C2 C3 -177.8(8) . .
N1 C1 C2 C21 171.0(8) . .
C20 C1 C2 C21 -6.4(15) . .
C1 C2 C3 C4 -1.7(10) . .
C21 C2 C3 C4 -173.9(8) . .
C1 C2 C3 C23 179.1(9) . .
C21 C2 C3 C23 6.9(15) . .
C1 N1 C4 C5 167.0(7) . .
Co1 N1 C4 C5 -12.1(11) . .
C1 N1 C4 C3 -3.6(9) . .
Co1 N1 C4 C3 177.4(5) . .
C2 C3 C4 N1 3.3(10) . .
C23 C3 C4 N1 -177.4(8) . .
C2 C3 C4 C5 -167.1(8) . .
C23 C3 C4 C5 12.1(13) . .
N1 C4 C5 C6 -1.2(13) . .
C3 C4 C5 C6 168.0(8) . .
C4 C5 C6 N2 7.5(14) . .
C4 C5 C6 C7 -170.9(8) . .
C9 N2 C6 C5 -178.4(8) . .
Co1 N2 C6 C5 0.1(12) . .
C9 N2 C6 C7 0.3(8) . .
Co1 N2 C6 C7 178.8(5) . .
C5 C6 C7 C8 176.6(8) . .
N2 C6 C7 C8 -2.0(9) . .
C5 C6 C7 C25 2.2(13) . .
N2 C6 C7 C25 -176.5(7) . .
C6 C7 C8 C9 2.8(9) . .
C25 C7 C8 C9 176.9(8) . .
C6 C7 C8 C27 179.4(8) . .
C25 C7 C8 C27 -6.6(15) . .
C6 N2 C9 C10 -175.7(7) . .
Co1 N2 C9 C10 5.9(11) . .
C6 N2 C9 C8 1.6(9) . .
Co1 N2 C9 C8 -176.9(5) . .
C7 C8 C9 C10 174.3(8) . .
C27 C8 C9 C10 -2.3(13) . .
C7 C8 C9 N2 -2.9(9) . .
C27 C8 C9 N2 -179.5(8) . .
N2 C9 C10 C11 6.8(13) . .
C8 C9 C10 C11 -170.0(8) . .
C14 N3 C11 C10 175.1(8) . .
Co1 N3 C11 C10 -7.7(11) . .
C14 N3 C11 C12 1.4(9) . .
Co1 N3 C11 C12 178.5(5) . .
C9 C10 C11 N3 -5.9(13) . .
C9 C10 C11 C12 167.0(8) . .
N3 C11 C12 C13 0.1(9) . .
C10 C11 C12 C13 -173.7(8) . .
N3 C11 C12 C29 179.3(7) . .
C10 C11 C12 C29 5.5(12) . .
C11 C12 C13 C14 -1.4(9) . .
C29 C12 C13 C14 179.4(8) . .
C11 C12 C13 C31 179.7(9) . .
C29 C12 C13 C31 0.5(15) . .
C11 N3 C14 C15 172.8(8) . .
Co1 N3 C14 C15 -4.4(13) . .
C11 N3 C14 C13 -2.2(9) . .
Co1 N3 C14 C13 -179.4(5) . .
C12 C13 C14 C15 -172.8(9) . .
C31 C13 C14 C15 6.3(14) . .
C12 C13 C14 N3 2.3(10) . .
C31 C13 C14 N3 -178.7(8) . .
N3 C14 C15 C16 -7.4(14) . .
C13 C14 C15 C16 166.9(8) . .
C14 C15 C16 N4 7.3(13) . .
C14 C15 C16 C17 -164.0(9) . .
C19 N4 C16 C15 -172.7(8) . .
Co1 N4 C16 C15 4.5(11) . .
C19 N4 C16 C17 -0.5(8) . .
Co1 N4 C16 C17 176.7(5) . .
C15 C16 C17 C18 171.5(8) . .
N4 C16 C17 C18 -0.9(9) . .
C15 C16 C17 C33 -10.5(13) . .
N4 C16 C17 C33 177.1(8) . .
C16 C17 C18 C19 1.8(9) . .
C33 C17 C18 C19 -176.2(8) . .
C16 C17 C18 C35 171.9(7) . .
C33 C17 C18 C35 -6.1(14) . .
C16 N4 C19 C20 -177.5(7) . .
Co1 N4 C19 C20 5.3(10) . .
C16 N4 C19 C18 1.5(8) . .
Co1 N4 C19 C18 -175.7(5) . .
C17 C18 C19 C20 176.8(8) . .
C35 C18 C19 C20 7.6(14) . .
C17 C18 C19 N4 -2.1(9) . .
C35 C18 C19 N4 -171.3(8) . .
N4 C19 C20 C1 16.8(12) . .
C18 C19 C20 C1 -162.0(8) . .
N4 C19 C20 C37 -159.7(7) . .
C18 C19 C20 C37 21.5(12) . .
N1 C1 C20 C19 -19.3(13) . .
C2 C1 C20 C19 157.7(8) . .
N1 C1 C20 C37 157.3(7) . .
C2 C1 C20 C37 -25.7(12) . .
C3 C2 C21 C22 100.3(10) . .
C1 C2 C21 C22 -70.1(11) . .
C2 C3 C23 C24 85.2(12) . .
C4 C3 C23 C24 -93.9(11) . .
C8 C7 C25 C26 -94.0(11) . .
C6 C7 C25 C26 79.0(11) . .
C7 C8 C27 C28 -102.7(11) . .
C9 C8 C27 C28 73.2(11) . .
C13 C12 C29 C30 97.1(10) . .
C11 C12 C29 C30 -82.0(10) . .
C12 C13 C31 C32 -100.5(12) . .
C14 C13 C31 C32 80.7(11) . .
C18 C17 C33 C34 100.2(11) . .
C16 C17 C33 C34 -77.4(11) . .
C17 C18 C35 C36 -106.6(9) . .
C19 C18 C35 C36 61.3(11) . .
C19 C20 C37 C37 114.6(9) . 2_457
C1 C20 C37 C37 -62.1(11) . 2_457
N3A Co2 N1A C4A -56(17) . .
N2A Co2 N1A C4A 13.8(6) . .
N4A Co2 N1A C4A -164.0(6) . .
N3A Co2 N1A C1A 126(16) . .
N2A Co2 N1A C1A -163.9(7) . .
N4A Co2 N1A C1A 18.3(7) . .
N3A Co2 N2A C6A 168.0(7) . .
N4A Co2 N2A C6A 66(7) . .
N1A Co2 N2A C6A -11.2(7) . .
N3A Co2 N2A C9A -14.6(7) . .
N4A Co2 N2A C9A -116(7) . .
N1A Co2 N2A C9A 166.3(7) . .
N2A Co2 N3A C11A 16.3(7) . .
N4A Co2 N3A C11A -165.9(7) . .
N1A Co2 N3A C11A 87(17) . .
N2A Co2 N3A C14A -167.2(7) . .
N4A Co2 N3A C14A 10.6(7) . .
N1A Co2 N3A C14A -97(17) . .
N3A Co2 N4A C16A -10.2(7) . .
N2A Co2 N4A C16A 91(7) . .
N1A Co2 N4A C16A 168.9(7) . .
N3A Co2 N4A C19A 163.0(6) . .
N2A Co2 N4A C19A -96(7) . .
N1A Co2 N4A C19A -17.9(6) . .
C4A N1A C1A C20A 176.4(8) . .
Co2 N1A C1A C20A -5.6(12) . .
C4A N1A C1A C2A 2.4(8) . .
Co2 N1A C1A C2A -179.5(5) . .
N1A C1A C2A C3A 1.2(9) . .
C20A C1A C2A C3A -172.8(8) . .
N1A C1A C2A C21A 171.8(8) . .
C20A C1A C2A C21A -2.2(14) . .
C1A C2A C3A C4A -4.0(9) . .
C21A C2A C3A C4A -175.5(8) . .
C1A C2A C3A C23A 177.6(8) . .
C21A C2A C3A C23A 6.1(14) . .
C1A N1A C4A C5A 169.5(8) . .
Co2 N1A C4A C5A -8.6(11) . .
C1A N1A C4A C3A -5.0(9) . .
Co2 N1A C4A C3A 176.9(5) . .
C2A C3A C4A N1A 5.8(9) . .
C23A C3A C4A N1A -175.8(8) . .
C2A C3A C4A C5A -169.0(8) . .
C23A C3A C4A C5A 9.5(13) . .
N1A C4A C5A C6A -5.5(14) . .
C3A C4A C5A C6A 168.4(8) . .
C9A N2A C6A C5A -175.6(8) . .
Co2 N2A C6A C5A 2.2(13) . .
C9A N2A C6A C7A 0.4(9) . .
Co2 N2A C6A C7A 178.2(5) . .
C4A C5A C6A N2A 8.9(14) . .
C4A C5A C6A C7A -166.6(8) . .
N2A C6A C7A C8A -1.0(10) . .
C5A C6A C7A C8A 175.0(8) . .
N2A C6A C7A C25A 178.9(8) . .
C5A C6A C7A C25A -5.1(14) . .
C6A C7A C8A C9A 1.2(10) . .
C25A C7A C8A C9A -178.7(9) . .
C6A C7A C8A C27A -179.1(8) . .
C25A C7A C8A C27A 0.9(16) . .
C6A N2A C9A C10A -176.6(8) . .
Co2 N2A C9A C10A 5.5(12) . .
C6A N2A C9A C8A 0.4(9) . .
Co2 N2A C9A C8A -177.5(5) . .
C7A C8A C9A C10A 175.8(8) . .
C27A C8A C9A C10A -3.9(14) . .
C7A C8A C9A N2A -1.1(10) . .
C27A C8A C9A N2A 179.2(7) . .
N2A C9A C10A C11A 9.5(14) . .
C8A C9A C10A C11A -166.9(8) . .
C14A N3A C11A C10A 174.4(8) . .
Co2 N3A C11A C10A -8.4(12) . .
C14A N3A C11A C12A -0.5(9) . .
Co2 N3A C11A C12A 176.7(6) . .
C9A C10A C11A N3A -8.1(13) . .
C9A C10A C11A C12A 166.0(8) . .
N3A C11A C12A C13A 2.0(10) . .
C10A C11A C12A C13A -172.8(8) . .
N3A C11A C12A C29A -177.9(8) . .
C10A C11A C12A C29A 7.4(14) . .
C11A C12A C13A C14A -2.4(10) . .
C29A C12A C13A C14A 177.4(9) . .
C11A C12A C13A C31A -178.5(9) . .
C29A C12A C13A C31A 1.3(16) . .
C11A N3A C14A C15A 173.9(8) . .
Co2 N3A C14A C15A -3.3(12) . .
C11A N3A C14A C13A -1.1(9) . .
Co2 N3A C14A C13A -178.3(6) . .
C12A C13A C14A N3A 2.3(10) . .
C31A C13A C14A N3A 178.4(8) . .
C12A C13A C14A C15A -172.6(8) . .
C31A C13A C14A C15A 3.6(15) . .
N3A C14A C15A C16A -9.4(14) . .
C13A C14A C15A C16A 165.0(9) . .
C14A C15A C16A N4A 9.9(14) . .
C14A C15A C16A C17A -166.7(8) . .
C19A N4A C16A C15A -171.9(8) . .
Co2 N4A C16A C15A 2.4(12) . .
C19A N4A C16A C17A 5.1(9) . .
Co2 N4A C16A C17A 179.4(5) . .
C15A C16A C17A C18A 172.6(8) . .
N4A C16A C17A C18A -4.5(10) . .
C15A C16A C17A C33A -1.9(14) . .
N4A C16A C17A C33A -179.0(8) . .
C16A C17A C18A C19A 1.9(9) . .
C33A C17A C18A C19A 176.1(8) . .
C16A C17A C18A C35A 176.5(8) . .
C33A C17A C18A C35A -9.3(15) . .
C16A N4A C19A C20A 179.4(8) . .
Co2 N4A C19A C20A 5.2(11) . .
C16A N4A C19A C18A -3.9(8) . .
Co2 N4A C19A C18A -178.1(5) . .
C17A C18A C19A C20A 177.7(8) . .
C35A C18A C19A C20A 3.8(14) . .
C17A C18A C19A N4A 1.1(9) . .
C35A C18A C19A N4A -172.9(8) . .
N4A C19A C20A C1A 15.4(12) . .
C18A C19A C20A C1A -160.7(8) . .
N4A C19A C20A C37A -156.7(7) . .
C18A C19A C20A C37A 27.2(11) . .
N1A C1A C20A C19A -15.3(12) . .
C2A C1A C20A C19A 157.7(8) . .
N1A C1A C20A C37A 156.7(7) . .
C2A C1A C20A C37A -30.4(12) . .
C3A C2A C21A C22A 105.6(9) . .
C1A C2A C21A C22A -63.8(12) . .
C2A C3A C23A C24A 78.9(11) . .
C4A C3A C23A C24A -99.2(10) . .
C8A C7A C25A C26A 94.1(12) . .
C6A C7A C25A C26A -85.8(11) . .
C7A C8A C27A C28A -99.4(11) . .
C9A C8A C27A C28A 80.2(11) . .
C13A C12A C29A C30A 99.9(12) . .
C11A C12A C29A C30A -80.3(11) . .
C12A C13A C31A C32A 86.8(12) . .
C14A C13A C31A C32A -88.4(11) . .
C18A C17A C33A C34A -79.6(12) . .
C16A C17A C33A C34A 93.8(10) . .
C17A C18A C35A C36A -102.8(10) . .
C19A C18A C35A C36A 70.4(11) . .
C19A C20A C37A C37A 62.6(11) . 2_566
C1A C20A C37A C37A -109.6(10) . 2_566
C43 C38 C39 C40 0.8(14) . .
C38 C39 C40 C44 178.7(8) . .
C38 C39 C40 C41 -1.2(13) . .
C44 C40 C41 C42 -178.6(8) . .
C39 C40 C41 C42 1.3(12) . .
C44 C40 C41 C47 -0.8(12) . .
C39 C40 C41 C47 179.1(7) . .
C40 C41 C42 C43 -1.1(12) . .
C47 C41 C42 C43 -178.9(7) . .
C40 C41 C42 C47 -178.3(7) . 2_557
C47 C41 C42 C47 3.9(13) . 2_557
C41 C42 C43 C38 0.7(12) . .
C47 C42 C43 C38 177.9(8) 2_557 .
C39 C38 C43 C42 -0.6(14) . .
C41 C40 C44 C45 -0.5(13) . .
C39 C40 C44 C45 179.6(9) . .
C40 C44 C45 C46 1.5(14) . .
C44 C45 C46 C47 -1.2(15) . .
C45 C46 C47 C41 -0.1(13) . .
C45 C46 C47 C42 -177.2(9) . 2_557
C42 C41 C47 C46 178.8(7) . .
C40 C41 C47 C46 1.0(12) . .
C42 C41 C47 C42 -3.9(13) . 2_557
C40 C41 C47 C42 178.3(7) . 2_557
C47A C38A C39A C40A 2.3(13) . .
C46A C38A C39A C40A -178.6(8) 2_666 .
C38A C39A C40A C41A -0.8(14) . .
C39A C40A C41A C42A -0.7(14) . .
C40A C41A C42A C43A -177.2(8) . .
C40A C41A C42A C47A 0.5(13) . .
C41A C42A C43A C44A 179.5(9) . .
C47A C42A C43A C44A 1.8(13) . .
C42A C43A C44A C45A -1.2(14) . .
C43A C44A C45A C46A 1.3(14) . .
C44A C45A C46A C47A -2.0(13) . .
C44A C45A C46A C38A 179.0(8) . 2_666
C43A C42A C47A C46A -2.5(12) . .
C41A C42A C47A C46A 179.7(8) . .
C43A C42A C47A C38A 178.8(8) . .
C41A C42A C47A C38A 1.0(12) . .
C45A C46A C47A C42A 2.6(12) . .
C38A C46A C47A C42A -178.4(8) 2_666 .
C45A C46A C47A C38A -178.7(8) . .
C38A C46A C47A C38A 0.2(13) 2_666 .
C39A C38A C47A C42A -2.4(12) . .
C46A C38A C47A C42A 178.5(7) 2_666 .
C39A C38A C47A C46A 178.9(8) . .
C46A C38A C47A C46A -0.2(13) 2_666 .
