#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:13:15 +0100 (vie 25 de mar de 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004086.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_7004086
loop_
_publ_author_name
'Bates, Gareth W.'
'Gale, Philip A.'
'Light, Mark E.'
'Ogden, Mark I.'
'Warriner, Colin N.'
_publ_section_title
;
 Structural diversity in the first metal complexes of
 2,5-dicarboxamidopyrroles and 2,5-dicarbothioamidopyrroles
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              4106
_journal_page_last               4112
_journal_paper_doi               10.1039/b802506a
_journal_year                    2008
_chemical_formula_sum            'C52 H60 Co N6 S4'
_chemical_formula_weight         956.23
_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                111.096(5)
_cell_angle_beta                 100.723(5)
_cell_angle_gamma                92.892(5)
_cell_formula_units_Z            2
_cell_length_a                   11.820(5)
_cell_length_b                   12.819(5)
_cell_length_c                   17.669(5)
_cell_measurement_reflns_used    10866
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2434.0(16)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39694
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.9568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11133
_refine_ls_number_restraints     570
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0907P)²+2.3798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                6353
_reflns_number_total             11133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802506a.txt
_cod_data_source_block           2005sot1397
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004086
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
C1A C 0.238(2) -0.412(2) 0.6097(17) 0.117(4) Uani 0.35 1 d PU A 1
H1A1 H 0.2805 -0.4768 0.5899 0.176 Uiso 0.35 1 calc PR A 1
H1A2 H 0.1798 -0.4098 0.5631 0.176 Uiso 0.35 1 calc PR A 1
H1A3 H 0.1995 -0.4191 0.6524 0.176 Uiso 0.35 1 calc PR A 1
C2A C 0.3240(6) -0.3023(7) 0.6470(5) 0.0816(19) Uani 0.35 1 d PU A 1
H2A1 H 0.3448 -0.2840 0.6010 0.098 Uiso 0.35 1 calc PR A 1
H2A2 H 0.2850 -0.2399 0.6789 0.098 Uiso 0.35 1 calc PR A 1
C1B C 0.2375(11) -0.2485(13) 0.6976(9) 0.117(4) Uani 0.65 1 d PU A 2
H1B1 H 0.1956 -0.3054 0.7107 0.176 Uiso 0.65 1 calc PR A 2
H1B2 H 0.1822 -0.2173 0.6655 0.176 Uiso 0.65 1 calc PR A 2
H1B3 H 0.2787 -0.1879 0.7493 0.176 Uiso 0.65 1 calc PR A 2
C2B C 0.3240(6) -0.3023(7) 0.6470(5) 0.0816(19) Uani 0.65 1 d PU A 2
H2B1 H 0.2897 -0.3790 0.6073 0.098 Uiso 0.65 1 calc PR A 2
H2B2 H 0.3425 -0.2572 0.6146 0.098 Uiso 0.65 1 calc PR A 2
C3 C 0.4320(5) -0.3091(5) 0.7023(4) 0.0634(16) Uani 1 1 d U . .
H3A H 0.4729 -0.3690 0.6694 0.076 Uiso 1 1 calc R A 1
H3B H 0.4107 -0.3318 0.7462 0.076 Uiso 1 1 calc R A 1
C4 C 0.5153(5) -0.1998(5) 0.7434(3) 0.0535(14) Uani 1 1 d U A .
H4A H 0.4746 -0.1383 0.7747 0.064 Uiso 1 1 calc R . .
H4B H 0.5811 -0.2089 0.7833 0.064 Uiso 1 1 calc R . .
C5 C 0.6278(4) -0.0757(4) 0.7009(3) 0.0309(10) Uani 1 1 d U A .
C6 C 0.6683(4) -0.0466(4) 0.6377(3) 0.0304(10) Uani 1 1 d U A .
C7 C 0.6503(4) -0.0945(4) 0.5496(3) 0.0302(10) Uani 1 1 d U . .
C8 C 0.7183(4) -0.0243(4) 0.5267(2) 0.0277(10) Uani 1 1 d U D .
C9 C 0.7773(4) 0.0650(4) 0.6018(2) 0.0271(10) Uani 1 1 d U . .
C10 C 0.8569(4) 0.1663(4) 0.6244(3) 0.0288(10) Uani 1 1 d U A .
C11 C 0.9715(5) 0.2979(5) 0.5886(3) 0.0426(12) Uani 1 1 d U . .
H11A H 1.0426 0.2971 0.6281 0.051 Uiso 1 1 calc R B 3
H11B H 0.9348 0.3648 0.6165 0.051 Uiso 1 1 calc R B 3
C12A C 1.0041(5) 0.3070(6) 0.5130(3) 0.0597(14) Uani 0.60 1 d PU C 3
H12A H 0.9322 0.3160 0.4782 0.072 Uiso 0.60 1 calc PR C 3
H12B H 1.0563 0.3787 0.5323 0.072 Uiso 0.60 1 calc PR C 3
C13A C 1.0537(9) 0.2293(9) 0.4630(6) 0.0517(17) Uani 0.60 1 d PU C 3
H13A H 0.9993 0.1584 0.4382 0.062 Uiso 0.60 1 calc PR C 3
H13B H 1.1235 0.2154 0.4970 0.062 Uiso 0.60 1 calc PR C 3
C14A C 1.0899(11) 0.2551(10) 0.3928(6) 0.071(2) Uani 0.60 1 d PU C 3
H14A H 1.0207 0.2601 0.3546 0.106 Uiso 0.60 1 calc PR C 3
H14B H 1.1314 0.1947 0.3627 0.106 Uiso 0.60 1 calc PR C 3
H14C H 1.1409 0.3269 0.4159 0.106 Uiso 0.60 1 calc PR C 3
C12B C 1.0041(5) 0.3070(6) 0.5130(3) 0.0597(14) Uani 0.40 1 d PU C 4
H12C H 1.0326 0.2354 0.4835 0.072 Uiso 0.40 1 calc PR C 4
H12D H 0.9317 0.3110 0.4761 0.072 Uiso 0.40 1 calc PR C 4
C13B C 1.0877(12) 0.3967(13) 0.5204(8) 0.0517(17) Uani 0.40 1 d PU C 4
H13C H 1.1547 0.4026 0.5654 0.062 Uiso 0.40 1 calc PR C 4
H13D H 1.0526 0.4676 0.5392 0.062 Uiso 0.40 1 calc PR C 4
C14B C 1.1355(16) 0.3917(15) 0.4443(9) 0.071(2) Uani 0.40 1 d PU C 4
H14D H 1.1950 0.3405 0.4370 0.106 Uiso 0.40 1 calc PR C 4
H14E H 1.1700 0.4673 0.4527 0.106 Uiso 0.40 1 calc PR C 4
H14F H 1.0723 0.3643 0.3946 0.106 Uiso 0.40 1 calc PR C 4
C15A C 0.5762(4) -0.1996(3) 0.4873(2) 0.0325(12) Uani 0.75 1 d PGU D 4
C16A C 0.4591(4) -0.2194(4) 0.4863(3) 0.0358(14) Uani 0.75 1 d PGU D 4
H16A H 0.4245 -0.1651 0.5246 0.043 Uiso 0.75 1 calc PR D 4
C17A C 0.3927(3) -0.3187(4) 0.4293(3) 0.0396(13) Uani 0.75 1 d PGU D 4
H17A H 0.3127 -0.3322 0.4286 0.048 Uiso 0.75 1 calc PR D 4
C18A C 0.4433(3) -0.3982(3) 0.3733(3) 0.0443(15) Uani 0.75 1 d PGU D 4
H18A H 0.3979 -0.4660 0.3343 0.053 Uiso 0.75 1 calc PR D 4
C19A C 0.5604(3) -0.3784(3) 0.3743(2) 0.0475(16) Uani 0.75 1 d PGU D 4
H19A H 0.5950 -0.4327 0.3360 0.057 Uiso 0.75 1 calc PR D 4
C20A C 0.6268(3) -0.2791(3) 0.4313(3) 0.0385(13) Uani 0.75 1 d PGU D 4
H20A H 0.7068 -0.2656 0.4319 0.046 Uiso 0.75 1 calc PR D 4
C15B C 0.5721(12) -0.2069(9) 0.5061(9) 0.0325(12) Uani 0.25 1 d PGU D 5
C16B C 0.4635(13) -0.2074(10) 0.4592(9) 0.0358(14) Uani 0.25 1 d PGU D 5
H16B H 0.4418 -0.1399 0.4533 0.043 Uiso 0.25 1 calc PR D 5
C17B C 0.3869(10) -0.3066(13) 0.4209(9) 0.0396(13) Uani 0.25 1 d PGU D 5
H17B H 0.3127 -0.3069 0.3888 0.048 Uiso 0.25 1 calc PR D 5
C18B C 0.4188(10) -0.4053(11) 0.4296(9) 0.0443(15) Uani 0.25 1 d PGU D 5
H18B H 0.3664 -0.4731 0.4034 0.053 Uiso 0.25 1 calc PR D 5
C19B C 0.5273(11) -0.4048(9) 0.4765(8) 0.0475(16) Uani 0.25 1 d PGU D 5
H19B H 0.5491 -0.4722 0.4824 0.057 Uiso 0.25 1 calc PR D 5
C20B C 0.6039(9) -0.3056(11) 0.5147(8) 0.0385(13) Uani 0.25 1 d PGU D 5
H20B H 0.6781 -0.3052 0.5468 0.046 Uiso 0.25 1 calc PR D 5
C21 C 0.7278(2) -0.0382(3) 0.44041(13) 0.0286(10) Uani 1 1 d GU . .
C22 C 0.62833(18) -0.0461(3) 0.38150(16) 0.0329(11) Uani 1 1 d GU D .
H22 H 0.5545 -0.0456 0.3955 0.039 Uiso 1 1 calc R . .
C23 C 0.6369(2) -0.0549(3) 0.30208(15) 0.0400(12) Uani 1 1 d GU D .
H23 H 0.5689 -0.0604 0.2618 0.048 Uiso 1 1 calc R . .
C24 C 0.7449(3) -0.0558(3) 0.28157(14) 0.0426(12) Uani 1 1 d GU D .
H24 H 0.7507 -0.0618 0.2273 0.051 Uiso 1 1 calc R . .
C25 C 0.8443(2) -0.0478(3) 0.34048(18) 0.0408(12) Uani 1 1 d GU D .
H25 H 0.9182 -0.0484 0.3265 0.049 Uiso 1 1 calc R . .
C26 C 0.83581(19) -0.0390(3) 0.41990(16) 0.0368(11) Uani 1 1 d GU D .
H26 H 0.9038 -0.0336 0.4602 0.044 Uiso 1 1 calc R . .
C27 C 1.3629(8) -0.1183(8) 0.9104(6) 0.117(3) Uani 1 1 d U . .
H27A H 1.3238 -0.1084 0.8599 0.176 Uiso 1 1 calc R . .
H27B H 1.3955 -0.1900 0.8952 0.176 Uiso 1 1 calc R . .
H27C H 1.4255 -0.0561 0.9418 0.176 Uiso 1 1 calc R . .
C28 C 1.2801(5) -0.1192(5) 0.9612(4) 0.0576(15) Uani 1 1 d U . .
H28A H 1.3198 -0.1323 1.0109 0.069 Uiso 1 1 calc R . .
H28B H 1.2180 -0.1830 0.9291 0.069 Uiso 1 1 calc R . .
C29 C 1.2244(5) -0.0105(5) 0.9896(3) 0.0473(13) Uani 1 1 d U . .
H29A H 1.1687 -0.0183 1.0233 0.057 Uiso 1 1 calc R . .
H29B H 1.2856 0.0524 1.0258 0.057 Uiso 1 1 calc R . .
C30 C 1.1618(4) 0.0187(4) 0.9188(3) 0.0367(11) Uani 1 1 d U . .
H30A H 1.2187 0.0381 0.8898 0.044 Uiso 1 1 calc R . .
H30B H 1.1073 -0.0473 0.8784 0.044 Uiso 1 1 calc R . .
C31 C 1.0046(4) 0.1308(4) 0.9063(2) 0.0272(10) Uani 1 1 d U A .
C32 C 0.9422(4) 0.2230(4) 0.9432(3) 0.0266(10) Uani 1 1 d U . .
C33 C 0.9525(4) 0.3099(4) 1.0228(2) 0.0263(9) Uani 1 1 d U . .
C34 C 0.8663(4) 0.3779(4) 1.0145(2) 0.0264(10) Uani 1 1 d U . .
C35 C 0.8037(4) 0.3302(4) 0.9305(3) 0.0280(10) Uani 1 1 d U . .
C36 C 0.7051(4) 0.3540(4) 0.8810(3) 0.0293(10) Uani 1 1 d U A .
C37 C 0.5632(6) 0.4860(6) 0.8674(4) 0.0703(19) Uani 1 1 d U . .
H37A H 0.4864 0.4536 0.8693 0.084 Uiso 1 1 calc R . .
H37B H 0.5686 0.4631 0.8085 0.084 Uiso 1 1 calc R . .
C38 C 0.5783(8) 0.6192(8) 0.9107(5) 0.107(2) Uani 1 1 d U . .
H38A H 0.6608 0.6489 0.9202 0.129 Uiso 1 1 calc R . .
H38B H 0.5318 0.6501 0.8730 0.129 Uiso 1 1 calc R . .
C39 C 0.5422(9) 0.6574(9) 0.9899(6) 0.133(3) Uani 1 1 d U . .
H39A H 0.4576 0.6332 0.9771 0.160 Uiso 1 1 calc R . .
H39B H 0.5797 0.6141 1.0218 0.160 Uiso 1 1 calc R . .
C40 C 0.5607(8) 0.7703(8) 1.0443(5) 0.106(3) Uani 1 1 d U . .
H40A H 0.6430 0.7992 1.0564 0.159 Uiso 1 1 calc R . .
H40B H 0.5380 0.7761 1.0962 0.159 Uiso 1 1 calc R . .
H40C H 0.5139 0.8147 1.0186 0.159 Uiso 1 1 calc R . .
C41 C 1.0403(2) 0.3284(2) 1.10114(14) 0.0251(9) Uani 1 1 d GU . .
C42 C 1.0638(3) 0.23871(17) 1.12565(16) 0.0325(11) Uani 1 1 d GU . .
H42 H 1.0254 0.1650 1.0922 0.039 Uiso 1 1 calc R . .
C43 C 1.1437(3) 0.2568(2) 1.19906(18) 0.0372(11) Uani 1 1 d GU . .
H43 H 1.1598 0.1956 1.2158 0.045 Uiso 1 1 calc R . .
C44 C 1.1999(2) 0.3646(2) 1.24795(15) 0.0384(12) Uani 1 1 d GU . .
H44 H 1.2545 0.3770 1.2981 0.046 Uiso 1 1 calc R . .
C45 C 1.1764(3) 0.45430(19) 1.22344(16) 0.0388(12) Uani 1 1 d GU . .
H45 H 1.2148 0.5280 1.2569 0.047 Uiso 1 1 calc R . .
C46 C 1.0965(3) 0.43617(19) 1.15003(17) 0.0306(10) Uani 1 1 d GU . .
H46 H 1.0804 0.4975 1.1333 0.037 Uiso 1 1 calc R . .
C47 C 0.8374(3) 0.4748(2) 1.08340(15) 0.0293(10) Uani 1 1 d GU . .
C48 C 0.7980(3) 0.45375(19) 1.14655(18) 0.0374(11) Uani 1 1 d GU . .
H48 H 0.7931 0.3797 1.1468 0.045 Uiso 1 1 calc R . .
C49 C 0.7659(3) 0.5410(3) 1.20928(16) 0.0446(13) Uani 1 1 d GU . .
H49 H 0.7390 0.5266 1.2524 0.054 Uiso 1 1 calc R . .
C50 C 0.7731(3) 0.6494(2) 1.20887(16) 0.0398(12) Uani 1 1 d GU . .
H50 H 0.7512 0.7091 1.2517 0.048 Uiso 1 1 calc R . .
C51 C 0.8125(3) 0.67045(19) 1.14572(18) 0.0391(12) Uani 1 1 d GU . .
H51 H 0.8175 0.7445 1.1454 0.047 Uiso 1 1 calc R . .
C52 C 0.8447(3) 0.5832(2) 1.08299(15) 0.0317(10) Uani 1 1 d GU . .
H52 H 0.8716 0.5976 1.0398 0.038 Uiso 1 1 calc R . .
N1 N 0.5592(4) -0.1699(4) 0.6807(3) 0.0417(10) Uani 1 1 d U . .
H1 H 0.5392 -0.2161 0.6283 0.050 Uiso 1 1 calc R A .
N2 N 0.7441(3) 0.0487(3) 0.6674(2) 0.0277(8) Uani 1 1 d U A .
N3 N 0.8921(3) 0.1968(3) 0.5680(2) 0.0323(9) Uani 1 1 d U A .
H3 H 0.8662 0.1537 0.5153 0.039 Uiso 1 1 calc R . .
N4 N 1.0983(3) 0.1134(3) 0.9500(2) 0.0332(9) Uani 1 1 d U . .
H4 H 1.1244 0.1619 1.0013 0.040 Uiso 1 1 calc R . .
N5 N 0.8502(3) 0.2363(3) 0.8896(2) 0.0255(8) Uani 1 1 d U . .
N6 N 0.6564(4) 0.4453(4) 0.9130(2) 0.0418(10) Uani 1 1 d U . .
H6 H 0.6819 0.4856 0.9663 0.050 Uiso 1 1 calc R . .
S1 S 0.67563(10) 0.01834(10) 0.80200(7) 0.0328(3) Uani 1 1 d . . .
S2 S 0.90317(10) 0.24506(10) 0.72823(6) 0.0294(3) Uani 1 1 d . . .
S3 S 0.94947(10) 0.04870(10) 0.80233(6) 0.0302(3) Uani 1 1 d . . .
S4 S 0.65674(10) 0.26131(10) 0.78089(7) 0.0318(3) Uani 1 1 d . . .
Co1 Co 0.79667(5) 0.14278(5) 0.77842(3) 0.02668(18) Uani 1 1 d . A .
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'
S S 0.1246 0.1234 '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
C3 C2A C1A 113.6(12) . . ?
C2A C3 C4 114.5(6) . . ?
N1 C4 C3 110.4(5) . . ?
N1 C5 C6 120.6(4) . . ?
N1 C5 S1 122.9(4) . . ?
C6 C5 S1 116.5(3) . . ?
N2 C6 C7 109.3(4) . . ?
N2 C6 C5 114.6(4) . . ?
C7 C6 C5 136.1(4) . . ?
C8 C7 C6 106.9(4) . . ?
C8 C7 C15A 122.4(4) . . ?
C6 C7 C15A 130.7(4) . . ?
C8 C7 C15B 136.7(7) . . ?
C6 C7 C15B 116.2(7) . . ?
C15A C7 C15B 14.6(6) . . ?
C7 C8 C9 106.6(4) . . ?
C7 C8 C21 127.1(4) . . ?
C9 C8 C21 126.3(4) . . ?
N2 C9 C8 108.6(4) . . ?
N2 C9 C10 114.7(4) . . ?
C8 C9 C10 136.7(4) . . ?
N3 C10 C9 121.9(4) . . ?
N3 C10 S2 121.4(3) . . ?
C9 C10 S2 116.7(3) . . ?
N3 C11 C12A 111.9(4) . . ?
C13A C12A C11 122.9(7) . . ?
C12A C13A C14A 116.6(9) . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A C7 120.9(3) . . ?
C20A C15A C7 119.0(3) . . ?
C15A C16A C17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B C7 117.6(9) . . ?
C20B C15B C7 122.4(9) . . ?
C17B C16B C15B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C8 119.6(2) . . ?
C26 C21 C8 120.3(2) . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
C27 C28 C29 114.1(6) . . ?
C30 C29 C28 113.5(4) . . ?
N4 C30 C29 110.1(4) . . ?
N4 C31 C32 120.5(4) . . ?
N4 C31 S3 123.2(4) . . ?
C32 C31 S3 116.3(3) . . ?
N5 C32 C33 108.5(4) . . ?
N5 C32 C31 114.7(4) . . ?
C33 C32 C31 136.8(4) . . ?
C34 C33 C32 107.0(4) . . ?
C34 C33 C41 125.6(4) . . ?
C32 C33 C41 127.5(4) . . ?
C33 C34 C35 106.8(4) . . ?
C33 C34 C47 126.2(3) . . ?
C35 C34 C47 126.7(4) . . ?
N5 C35 C34 108.8(4) . . ?
N5 C35 C36 114.8(4) . . ?
C34 C35 C36 136.4(4) . . ?
N6 C36 C35 120.1(4) . . ?
N6 C36 S4 122.4(3) . . ?
C35 C36 S4 117.5(3) . . ?
N6 C37 C38 107.5(5) . . ?
C39 C38 C37 112.4(8) . . ?
C40 C39 C38 122.9(11) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C33 120.3(2) . . ?
C46 C41 C33 119.6(2) . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C34 118.7(2) . . ?
C52 C47 C34 121.2(2) . . ?
C47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C47 120.0 . . ?
C5 N1 C4 121.5(4) . . ?
C6 N2 C9 108.6(3) . . ?
C6 N2 Co1 126.3(3) . . ?
C9 N2 Co1 125.0(3) . . ?
C10 N3 C11 123.3(4) . . ?
C31 N4 C30 123.7(4) . . ?
C35 N5 C32 108.9(3) . . ?
C35 N5 Co1 125.2(3) . . ?
C32 N5 Co1 125.9(3) . . ?
C36 N6 C37 125.8(4) . . ?
C5 S1 Co1 98.44(16) . . ?
C10 S2 Co1 98.83(16) . . ?
C31 S3 Co1 98.69(16) . . ?
C36 S4 Co1 98.02(16) . . ?
N2 Co1 N5 179.57(17) . . ?
N2 Co1 S2 84.68(12) . . ?
N5 Co1 S2 95.30(11) . . ?
N2 Co1 S3 95.19(12) . . ?
N5 Co1 S3 84.38(12) . . ?
S2 Co1 S3 91.22(6) . . ?
N2 Co1 S1 84.09(12) . . ?
N5 Co1 S1 95.94(11) . . ?
S2 Co1 S1 168.75(5) . . ?
S3 Co1 S1 90.33(6) . . ?
N2 Co1 S4 96.07(12) . . ?
N5 Co1 S4 84.36(12) . . ?
S2 Co1 S4 89.28(6) . . ?
S3 Co1 S4 168.73(5) . . ?
S1 Co1 S4 91.37(6) . . ?
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
C1A C2A 1.54(2) . ?
C2A C3 1.483(9) . ?
C3 C4 1.525(8) . ?
C4 N1 1.464(7) . ?
C5 N1 1.314(6) . ?
C5 C6 1.447(6) . ?
C5 S1 1.723(5) . ?
C6 N2 1.351(5) . ?
C6 C7 1.422(6) . ?
C7 C8 1.389(6) . ?
C7 C15A 1.500(5) . ?
C7 C15B 1.525(10) . ?
C8 C9 1.428(6) . ?
C8 C21 1.496(5) . ?
C9 N2 1.370(5) . ?
C9 C10 1.447(6) . ?
C10 N3 1.317(6) . ?
C10 S2 1.710(4) . ?
C11 N3 1.451(6) . ?
C11 C12A 1.499(7) . ?
C12A C13A 1.317(11) . ?
C13A C14A 1.520(13) . ?
C13B C14B 1.535(19) . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C27 C28 1.448(9) . ?
C28 C29 1.529(8) . ?
C29 C30 1.508(7) . ?
C30 N4 1.451(6) . ?
C31 N4 1.305(6) . ?
C31 C32 1.442(6) . ?
C31 S3 1.732(4) . ?
C32 N5 1.364(5) . ?
C32 C33 1.424(6) . ?
C33 C34 1.395(6) . ?
C33 C41 1.501(5) . ?
C34 C35 1.421(6) . ?
C34 C47 1.500(5) . ?
C35 N5 1.364(6) . ?
C35 C36 1.437(6) . ?
C36 N6 1.316(6) . ?
C36 S4 1.707(4) . ?
C37 N6 1.471(7) . ?
C37 C38 1.585(11) . ?
C38 C39 1.460(12) . ?
C39 C40 1.398(12) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
N2 Co1 1.860(3) . ?
N5 Co1 1.860(3) . ?
S1 Co1 2.2879(14) . ?
S2 Co1 2.2751(14) . ?
S3 Co1 2.2798(15) . ?
S4 Co1 2.2976(15) . ?
