#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206285.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_7206285
loop_
_publ_author_name
'Savard, Didier'
'Cook, Cyril'
'Enright, Gary D.'
'Korobkov, Ilia'
'Burchell, Tara J.'
'Murugesu, Muralee'
_publ_section_title
;
 Gradual spin crossover behaviour in a linear trinuclear FeII complex
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5190
_journal_paper_doi               10.1039/c1ce05275f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C106 H130 Co3 N24 O40 S6'
_chemical_formula_weight         2749.49
_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                107.590(4)
_cell_angle_beta                 99.874(4)
_cell_angle_gamma                110.825(4)
_cell_formula_units_Z            1
_cell_length_a                   14.677(5)
_cell_length_b                   15.268(5)
_cell_length_c                   16.480(5)
_cell_measurement_reflns_used    8023
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.23
_cell_volume                     3124.9(18)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1403
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30243
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.8919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            lt_brown
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1431
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         10538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)+(0.0610P)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                5941
_reflns_number_total             10538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05275f.txt
_cod_data_source_block           ds2506
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3124.9(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206285
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 0.5000 1.0000 0.5000 0.0169(3) Uani 1 2 d S . .
Co2 Co 0.62919(5) 0.85715(5) 0.59705(5) 0.0186(2) Uani 1 1 d . . .
S1 S 0.79282(12) 0.92990(11) 0.38845(11) 0.0296(4) Uani 1 1 d . . .
S3 S 0.68896(12) 0.14017(11) 0.86846(11) 0.0312(4) Uani 1 1 d . . .
S2 S 0.29183(12) 0.61354(11) 0.42803(11) 0.0309(4) Uani 1 1 d . . .
N1 N 0.5464(3) 0.8089(3) 0.4598(3) 0.0198(11) Uani 1 1 d . . .
N2 N 0.5027(3) 0.8614(3) 0.4235(3) 0.0189(11) Uani 1 1 d . . .
N3 N 0.4827(3) 0.7250(3) 0.3151(3) 0.0215(11) Uani 1 1 d . . .
N4 N 0.3594(4) 0.4108(4) -0.0250(4) 0.0434(15) Uani 1 1 d . . .
N5 N 0.4644(3) 0.9427(3) 0.5993(3) 0.0193(11) Uani 1 1 d . . .
N6 N 0.5152(3) 0.8969(3) 0.6375(3) 0.0182(11) Uani 1 1 d . . .
N7 N 0.3960(3) 0.9051(3) 0.6992(3) 0.0211(11) Uani 1 1 d . . .
N8 N 0.1240(4) 0.8538(5) 0.9051(4) 0.0409(14) Uani 1 1 d . . .
N9 N 0.7085(3) 1.0059(3) 0.5998(3) 0.0189(11) Uani 1 1 d . . .
N10 N 0.6619(3) 1.0591(3) 0.5686(3) 0.0204(11) Uani 1 1 d . . .
N11 N 0.8276(3) 1.1559(3) 0.6273(3) 0.0194(11) Uani 1 1 d . . .
N12 N 1.2192(4) 1.4844(4) 0.7367(3) 0.0371(14) Uani 1 1 d . . .
O1 O 0.3506(4) 0.3273(4) -0.0278(3) 0.0594(15) Uani 1 1 d . . .
O2 O 0.3438(5) 0.4294(4) -0.0917(3) 0.0795(19) Uani 1 1 d . . .
O3 O 0.1098(4) 0.9272(4) 0.9429(4) 0.0669(16) Uani 1 1 d . . .
O4 O 0.0807(3) 0.7687(4) 0.9039(3) 0.0540(14) Uani 1 1 d . . .
O5 O 1.2935(3) 1.4652(3) 0.7356(3) 0.0524(13) Uani 1 1 d . . .
O6 O 1.2251(4) 1.5701(4) 0.7597(4) 0.0733(18) Uani 1 1 d . . .
O7 O 0.7431(3) 0.8219(3) 0.5573(3) 0.0261(9) Uani 1 1 d . . .
H7A H 0.7658 0.8419 0.5115 0.039 Uiso 1 1 d R . .
O8 O 0.5436(3) 0.7054(3) 0.5860(3) 0.0282(10) Uani 1 1 d . . .
H8A H 0.4782 0.6645 0.5382 0.042 Uiso 1 1 d R . .
O9 O 0.7135(3) 0.9056(3) 0.7299(2) 0.0301(10) Uani 1 1 d . . .
H9A H 0.7040 0.8714 0.7638 0.045 Uiso 1 1 d R . .
H9B H 0.7178 0.9611 0.7709 0.045 Uiso 1 1 d R . .
O10 O 0.6854(3) 0.8790(3) 0.3361(3) 0.0446(12) Uani 1 1 d . . .
O11 O 0.8216(4) 0.8724(4) 0.4360(3) 0.0534(14) Uani 1 1 d . . .
O12 O 0.8251(3) 1.0348(3) 0.4453(3) 0.0506(13) Uani 1 1 d . . .
O13 O 0.3080(3) 0.7044(3) 0.5030(3) 0.0458(12) Uani 1 1 d . . .
O14 O 0.3741(3) 0.5821(3) 0.4434(3) 0.0388(11) Uani 1 1 d . . .
O15 O 0.2699(3) 0.6213(3) 0.3419(3) 0.0412(11) Uani 1 1 d . . .
O16 O 0.7430(4) 0.0988(3) 0.8143(3) 0.0526(13) Uani 1 1 d . . .
O17 O 0.5873(3) 0.1173(3) 0.8158(3) 0.0460(12) Uani 1 1 d . . .
O18 O 0.6879(3) 0.1133(3) 0.9456(3) 0.0464(12) Uani 1 1 d . . .
O19 O 0.6940(3) 0.8116(3) 0.8467(3) 0.0502(13) Uani 1 1 d . . .
H19A H 0.6526 0.7507 0.8188 0.075 Uiso 1 1 calc R . .
O20 O 0.4894(7) 0.7782(6) 0.9574(7) 0.170(4) Uani 1 1 d . . .
H20A H 0.4512 0.7664 0.9883 0.256 Uiso 1 1 calc R . .
C1 C 0.5335(4) 0.7290(4) 0.3932(4) 0.0212(13) Uani 1 1 d . . .
H1A H 0.5566 0.6804 0.3988 0.025 Uiso 1 1 calc R . .
C2 C 0.4650(4) 0.8092(4) 0.3365(4) 0.0189(13) Uani 1 1 d . . .
H2A H 0.4310 0.8274 0.2953 0.023 Uiso 1 1 calc R . .
C3 C 0.4504(4) 0.6459(4) 0.2274(4) 0.0223(13) Uani 1 1 d . . .
C4 C 0.4507(4) 0.6690(4) 0.1537(4) 0.0313(15) Uani 1 1 d . . .
H4A H 0.4722 0.7372 0.1599 0.038 Uiso 1 1 calc R . .
C5 C 0.4192(5) 0.5921(4) 0.0694(4) 0.0337(16) Uani 1 1 d . . .
H5A H 0.4171 0.6069 0.0179 0.040 Uiso 1 1 calc R . .
C6 C 0.3910(5) 0.4927(4) 0.0633(4) 0.0316(15) Uani 1 1 d . . .
C7 C 0.3928(5) 0.4698(5) 0.1375(4) 0.0406(17) Uani 1 1 d . . .
H7B H 0.3759 0.4024 0.1320 0.049 Uiso 1 1 calc R . .
C8 C 0.4194(5) 0.5456(4) 0.2202(4) 0.0368(16) Uani 1 1 d . . .
H8B H 0.4166 0.5300 0.2710 0.044 Uiso 1 1 calc R . .
C10 C 0.3933(4) 0.9469(4) 0.6372(4) 0.0221(13) Uani 1 1 d . . .
H10A H 0.3477 0.9745 0.6235 0.027 Uiso 1 1 calc R . .
C11 C 0.4737(4) 0.8770(4) 0.6976(4) 0.0230(14) Uani 1 1 d . . .
H11A H 0.4948 0.8472 0.7348 0.028 Uiso 1 1 calc R . .
C12 C 0.3297(4) 0.8940(4) 0.7542(4) 0.0231(14) Uani 1 1 d . . .
C13 C 0.2934(4) 0.8049(4) 0.7683(4) 0.0285(15) Uani 1 1 d . . .
H13A H 0.3136 0.7533 0.7442 0.034 Uiso 1 1 calc R . .
C14 C 0.2264(4) 0.7929(5) 0.8190(4) 0.0346(16) Uani 1 1 d . . .
H14A H 0.2010 0.7332 0.8301 0.042 Uiso 1 1 calc R . .
C15 C 0.1983(4) 0.8693(5) 0.8523(4) 0.0289(15) Uani 1 1 d . . .
C16 C 0.2337(5) 0.9581(4) 0.8387(4) 0.0326(15) Uani 1 1 d . . .
H16A H 0.2134 1.0095 0.8633 0.039 Uiso 1 1 calc R . .
C17 C 0.3001(4) 0.9707(4) 0.7880(4) 0.0312(15) Uani 1 1 d . . .
H17A H 0.3245 1.0303 0.7768 0.037 Uiso 1 1 calc R . .
C19 C 0.8062(4) 1.0655(4) 0.6342(4) 0.0221(13) Uani 1 1 d . . .
H19B H 0.8555 1.0479 0.6604 0.027 Uiso 1 1 calc R . .
C20 C 0.7353(4) 1.1486(4) 0.5850(4) 0.0217(13) Uani 1 1 d . . .
H20B H 0.7255 1.1998 0.5697 0.026 Uiso 1 1 calc R . .
C21 C 0.9280(4) 1.2402(4) 0.6546(4) 0.0200(13) Uani 1 1 d . . .
C22 C 1.0108(4) 1.2190(4) 0.6466(4) 0.0306(15) Uani 1 1 d . . .
H22A H 1.0022 1.1513 0.6222 0.037 Uiso 1 1 calc R . .
C23 C 1.1070(4) 1.3001(4) 0.6756(4) 0.0334(16) Uani 1 1 d . . .
H23A H 1.1652 1.2882 0.6730 0.040 Uiso 1 1 calc R . .
C24 C 1.1162(4) 1.3980(4) 0.7081(4) 0.0268(15) Uani 1 1 d . . .
C25 C 1.0338(5) 1.4192(4) 0.7141(4) 0.0302(15) Uani 1 1 d . . .
H25A H 1.0422 1.4870 0.7354 0.036 Uiso 1 1 calc R . .
C26 C 0.9373(4) 1.3384(4) 0.6880(4) 0.0251(14) Uani 1 1 d . . .
H26A H 0.8797 1.3506 0.6931 0.030 Uiso 1 1 calc R . .
C28 C 0.7766(4) 0.7468(4) 0.5672(4) 0.0320(15) Uani 1 1 d . . .
H28A H 0.7698 0.7393 0.6231 0.038 Uiso 1 1 calc R . .
H28B H 0.8493 0.7706 0.5713 0.038 Uiso 1 1 calc R . .
C29 C 0.7162(5) 0.6449(4) 0.4906(5) 0.0451(18) Uani 1 1 d . . .
H29A H 0.7409 0.5968 0.5004 0.068 Uiso 1 1 calc R . .
H29B H 0.7243 0.6515 0.4352 0.068 Uiso 1 1 calc R . .
H29C H 0.6442 0.6207 0.4865 0.068 Uiso 1 1 calc R . .
C30 C 0.5504(5) 0.6405(5) 0.6327(4) 0.0386(17) Uani 1 1 d . . .
H30A H 0.6185 0.6731 0.6773 0.046 Uiso 1 1 calc R . .
H30B H 0.5424 0.5756 0.5898 0.046 Uiso 1 1 calc R . .
C31 C 0.4702(6) 0.6202(5) 0.6785(5) 0.060(2) Uani 1 1 d . . .
H31A H 0.4791 0.5789 0.7111 0.090 Uiso 1 1 calc R . .
H31B H 0.4026 0.5841 0.6341 0.090 Uiso 1 1 calc R . .
H31C H 0.4768 0.6844 0.7200 0.090 Uiso 1 1 calc R . .
C32 C 0.8618(4) 0.9299(4) 0.3090(4) 0.0230(14) Uani 1 1 d . . .
C33 C 0.9571(4) 1.0085(4) 0.3292(4) 0.0325(15) Uani 1 1 d . . .
H33A H 0.9867 1.0629 0.3858 0.039 Uiso 1 1 calc R . .
C34 C 1.0093(4) 1.0075(4) 0.2666(4) 0.0291(15) Uani 1 1 d . . .
H34A H 1.0734 1.0621 0.2807 0.035 Uiso 1 1 calc R . .
C35 C 0.9684(5) 0.9273(4) 0.1835(4) 0.0309(15) Uani 1 1 d . . .
C36 C 0.8726(4) 0.8482(4) 0.1646(4) 0.0333(16) Uani 1 1 d . . .
H36A H 0.8435 0.7927 0.1088 0.040 Uiso 1 1 calc R . .
C37 C 0.8200(4) 0.8500(4) 0.2265(4) 0.0307(15) Uani 1 1 d . . .
H37A H 0.7552 0.7964 0.2122 0.037 Uiso 1 1 calc R . .
C38 C 1.0234(5) 0.9239(5) 0.1132(5) 0.053(2) Uani 1 1 d . . .
H38A H 0.9822 0.8617 0.0601 0.080 Uiso 1 1 calc R . .
H38B H 1.0894 0.9253 0.1369 0.080 Uiso 1 1 calc R . .
H38C H 1.0337 0.9824 0.0977 0.080 Uiso 1 1 calc R . .
C39 C 0.1796(4) 0.5121(4) 0.4232(4) 0.0242(14) Uani 1 1 d . . .
C40 C 0.1521(4) 0.5187(4) 0.5008(4) 0.0292(15) Uani 1 1 d . . .
H40A H 0.1889 0.5780 0.5536 0.035 Uiso 1 1 calc R . .
C41 C 0.0685(4) 0.4357(5) 0.4995(4) 0.0340(16) Uani 1 1 d . . .
H41A H 0.0497 0.4400 0.5518 0.041 Uiso 1 1 calc R . .
C42 C 0.0137(4) 0.3480(5) 0.4223(5) 0.0341(16) Uani 1 1 d . . .
C43 C 0.0435(5) 0.3447(5) 0.3460(5) 0.0443(18) Uani 1 1 d . . .
H43A H 0.0072 0.2857 0.2930 0.053 Uiso 1 1 calc R . .
C44 C 0.1249(5) 0.4260(4) 0.3461(4) 0.0379(17) Uani 1 1 d . . .
H44A H 0.1427 0.4221 0.2935 0.045 Uiso 1 1 calc R . .
C45 C -0.0746(5) 0.2582(5) 0.4233(5) 0.0493(19) Uani 1 1 d . . .
H45A H -0.0827 0.2755 0.4825 0.074 Uiso 1 1 calc R . .
H45B H -0.0599 0.1992 0.4087 0.074 Uiso 1 1 calc R . .
H45C H -0.1373 0.2427 0.3795 0.074 Uiso 1 1 calc R . .
C46 C 0.7600(4) 0.2761(4) 0.9110(4) 0.0269(14) Uani 1 1 d . . .
C47 C 0.7857(5) 0.3210(5) 0.8514(4) 0.0413(17) Uani 1 1 d . . .
H47A H 0.7706 0.2804 0.7907 0.050 Uiso 1 1 calc R . .
C48 C 0.8339(5) 0.4259(5) 0.8823(4) 0.0445(18) Uani 1 1 d . . .
H48A H 0.8491 0.4561 0.8413 0.053 Uiso 1 1 calc R . .
C49 C 0.8605(5) 0.4881(5) 0.9715(5) 0.0421(18) Uani 1 1 d . . .
C50 C 0.8346(5) 0.4409(5) 1.0296(5) 0.0486(19) Uani 1 1 d . . .
H50A H 0.8516 0.4810 1.0907 0.058 Uiso 1 1 calc R . .
C51 C 0.7841(5) 0.3353(5) 0.9990(4) 0.0404(17) Uani 1 1 d . . .
H51A H 0.7667 0.3047 1.0392 0.048 Uiso 1 1 calc R . .
C52 C 0.9156(6) 0.6036(5) 1.0056(5) 0.064(2) Uani 1 1 d . . .
H52A H 0.9274 0.6334 1.0696 0.096 Uiso 1 1 calc R . .
H52B H 0.8737 0.6281 0.9751 0.096 Uiso 1 1 calc R . .
H52C H 0.9809 0.6231 0.9938 0.096 Uiso 1 1 calc R . .
C53 C 0.7841(5) 0.8187(5) 0.9029(5) 0.0463(19) Uani 1 1 d . . .
H53A H 0.7662 0.7887 0.9461 0.056 Uiso 1 1 calc R . .
H53B H 0.8331 0.8904 0.9364 0.056 Uiso 1 1 calc R . .
C54 C 0.8317(6) 0.7635(6) 0.8469(5) 0.065(2) Uani 1 1 d . . .
H54A H 0.8936 0.7694 0.8850 0.098 Uiso 1 1 calc R . .
H54B H 0.8488 0.7931 0.8039 0.098 Uiso 1 1 calc R . .
H54C H 0.7837 0.6921 0.8151 0.098 Uiso 1 1 calc R . .
C55 C 0.5206(6) 0.8864(5) 0.9639(5) 0.054(2) Uani 1 1 d . . .
H55A H 0.4592 0.8955 0.9432 0.065 Uiso 1 1 calc R . .
H55B H 0.5567 0.9341 1.0265 0.065 Uiso 1 1 calc R . .
C56 C 0.5838(4) 0.9075(4) 0.9121(3) 0.0162(12) Uani 1 1 d . . .
H56A H 0.6033 0.9771 0.9172 0.024 Uiso 1 1 calc R . .
H56B H 0.5475 0.8610 0.8500 0.024 Uiso 1 1 calc R . .
H56C H 0.6449 0.8991 0.9330 0.024 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
N2 Co1 N2 179.998(1) . 2_676 ?
N2 Co1 N5 90.30(17) . . ?
N2 Co1 N5 89.70(16) 2_676 . ?
N2 Co1 N5 89.70(16) . 2_676 ?
N2 Co1 N5 90.30(17) 2_676 2_676 ?
N5 Co1 N5 179.999(1) . 2_676 ?
N2 Co1 N10 91.35(16) . 2_676 ?
N2 Co1 N10 88.65(16) 2_676 2_676 ?
N5 Co1 N10 90.19(16) . 2_676 ?
N5 Co1 N10 89.81(16) 2_676 2_676 ?
N2 Co1 N10 88.65(16) . . ?
N2 Co1 N10 91.35(16) 2_676 . ?
N5 Co1 N10 89.81(16) . . ?
N5 Co1 N10 90.19(16) 2_676 . ?
N10 Co1 N10 180.000(1) 2_676 . ?
O7 Co2 O9 89.36(15) . . ?
O7 Co2 N6 178.48(15) . . ?
O9 Co2 N6 90.67(16) . . ?
O7 Co2 N1 89.36(16) . . ?
O9 Co2 N1 178.46(16) . . ?
N6 Co2 N1 90.59(17) . . ?
O7 Co2 N9 88.16(15) . . ?
O9 Co2 N9 90.58(16) . . ?
N6 Co2 N9 90.32(16) . . ?
N1 Co2 N9 88.51(16) . . ?
O7 Co2 O8 92.25(14) . . ?
O9 Co2 O8 92.98(15) . . ?
N6 Co2 O8 89.26(15) . . ?
N1 Co2 O8 87.93(15) . . ?
N9 Co2 O8 176.42(16) . . ?
O12 S1 O10 112.9(3) . . ?
O12 S1 O11 113.2(3) . . ?
O10 S1 O11 112.4(3) . . ?
O12 S1 C32 106.9(3) . . ?
O10 S1 C32 105.7(3) . . ?
O11 S1 C32 104.9(3) . . ?
O16 S3 O18 113.0(3) . . ?
O16 S3 O17 112.3(3) . . ?
O18 S3 O17 112.5(3) . . ?
O16 S3 C46 105.8(3) . . ?
O18 S3 C46 106.7(3) . . ?
O17 S3 C46 105.7(3) . . ?
O15 S2 O14 112.7(3) . . ?
O15 S2 O13 113.4(3) . . ?
O14 S2 O13 112.4(3) . . ?
O15 S2 C39 106.0(3) . . ?
O14 S2 C39 105.3(2) . . ?
O13 S2 C39 106.3(3) . . ?
C1 N1 N2 106.7(4) . . ?
C1 N1 Co2 126.7(4) . . ?
N2 N1 Co2 126.4(3) . . ?
C2 N2 N1 107.1(4) . . ?
C2 N2 Co1 128.5(4) . . ?
N1 N2 Co1 124.4(3) . . ?
C1 N3 C2 105.6(4) . . ?
C1 N3 C3 127.2(5) . . ?
C2 N3 C3 127.1(5) . . ?
O2 N4 O1 123.3(6) . . ?
O2 N4 C6 118.7(6) . . ?
O1 N4 C6 118.0(6) . . ?
C10 N5 N6 107.7(4) . . ?
C10 N5 Co1 126.8(4) . . ?
N6 N5 Co1 125.5(3) . . ?
C11 N6 N5 106.7(4) . . ?
C11 N6 Co2 127.5(4) . . ?
N5 N6 Co2 125.7(3) . . ?
C11 N7 C10 105.3(4) . . ?
C11 N7 C12 128.1(5) . . ?
C10 N7 C12 126.6(5) . . ?
O3 N8 O4 125.6(6) . . ?
O3 N8 C15 116.6(6) . . ?
O4 N8 C15 117.8(6) . . ?
C19 N9 N10 107.2(4) . . ?
C19 N9 Co2 127.9(4) . . ?
N10 N9 Co2 124.8(3) . . ?
C20 N10 N9 106.8(4) . . ?
C20 N10 Co1 127.7(4) . . ?
N9 N10 Co1 125.5(3) . . ?
C19 N11 C20 105.0(4) . . ?
C19 N11 C21 127.2(5) . . ?
C20 N11 C21 127.7(4) . . ?
O6 N12 O5 123.6(5) . . ?
O6 N12 C24 118.1(5) . . ?
O5 N12 C24 118.3(5) . . ?
C28 O7 Co2 129.9(3) . . ?
C30 O8 Co2 138.7(4) . . ?
N1 C1 N3 110.9(5) . . ?
N2 C2 N3 109.6(5) . . ?
C4 C3 C8 121.2(5) . . ?
C4 C3 N3 120.7(5) . . ?
C8 C3 N3 118.2(5) . . ?
C3 C4 C5 120.2(5) . . ?
C6 C5 C4 118.1(6) . . ?
C5 C6 C7 121.7(6) . . ?
C5 C6 N4 118.9(6) . . ?
C7 C6 N4 119.5(6) . . ?
C8 C7 C6 119.9(6) . . ?
C7 C8 C3 118.9(6) . . ?
N5 C10 N7 109.5(5) . . ?
N6 C11 N7 110.8(5) . . ?
C13 C12 C17 121.6(5) . . ?
C13 C12 N7 119.0(5) . . ?
C17 C12 N7 119.4(5) . . ?
C12 C13 C14 118.9(5) . . ?
C15 C14 C13 118.8(6) . . ?
C16 C15 C14 122.9(5) . . ?
C16 C15 N8 119.1(5) . . ?
C14 C15 N8 117.9(5) . . ?
C15 C16 C17 118.8(5) . . ?
C12 C17 C16 119.0(5) . . ?
N9 C19 N11 111.1(5) . . ?
N10 C20 N11 109.9(5) . . ?
C26 C21 C22 122.5(5) . . ?
C26 C21 N11 118.8(5) . . ?
C22 C21 N11 118.8(5) . . ?
C23 C22 C21 118.3(5) . . ?
C24 C23 C22 119.3(5) . . ?
C25 C24 C23 122.5(5) . . ?
C25 C24 N12 118.6(5) . . ?
C23 C24 N12 118.9(5) . . ?
C24 C25 C26 118.7(5) . . ?
C21 C26 C25 118.7(5) . . ?
O7 C28 C29 112.4(5) . . ?
O8 C30 C31 111.9(5) . . ?
C37 C32 C33 119.2(5) . . ?
C37 C32 S1 119.6(4) . . ?
C33 C32 S1 121.2(4) . . ?
C34 C33 C32 120.4(6) . . ?
C33 C34 C35 120.9(5) . . ?
C36 C35 C34 117.9(5) . . ?
C36 C35 C38 119.7(6) . . ?
C34 C35 C38 122.3(6) . . ?
C37 C36 C35 121.1(6) . . ?
C32 C37 C36 120.4(5) . . ?
C44 C39 C40 120.1(5) . . ?
C44 C39 S2 120.8(5) . . ?
C40 C39 S2 118.9(4) . . ?
C41 C40 C39 119.4(5) . . ?
C42 C41 C40 120.9(6) . . ?
C43 C42 C41 117.9(5) . . ?
C43 C42 C45 122.2(6) . . ?
C41 C42 C45 119.9(6) . . ?
C42 C43 C44 121.8(6) . . ?
C39 C44 C43 119.9(6) . . ?
C51 C46 C47 120.1(6) . . ?
C51 C46 S3 121.2(5) . . ?
C47 C46 S3 118.7(5) . . ?
C48 C47 C46 119.1(6) . . ?
C49 C48 C47 122.1(6) . . ?
C50 C49 C48 117.4(6) . . ?
C50 C49 C52 120.7(6) . . ?
C48 C49 C52 121.9(6) . . ?
C49 C50 C51 121.1(6) . . ?
C46 C51 C50 120.2(6) . . ?
O19 C53 C54 109.5(6) . . ?
C56 C55 O20 110.5(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
Co1 N2 2.129(4) . ?
Co1 N2 2.129(4) 2_676 ?
Co1 N5 2.133(4) . ?
Co1 N5 2.133(4) 2_676 ?
Co1 N10 2.162(4) 2_676 ?
Co1 N10 2.162(4) . ?
Co2 O7 2.077(4) . ?
Co2 O9 2.077(4) . ?
Co2 N6 2.115(4) . ?
Co2 N1 2.133(5) . ?
Co2 N9 2.133(4) . ?
Co2 O8 2.140(4) . ?
S1 O12 1.438(4) . ?
S1 O10 1.446(4) . ?
S1 O11 1.459(4) . ?
S1 C32 1.787(6) . ?
S3 O16 1.444(4) . ?
S3 O18 1.449(4) . ?
S3 O17 1.450(4) . ?
S3 C46 1.794(6) . ?
S2 O15 1.451(4) . ?
S2 O14 1.461(4) . ?
S2 O13 1.462(4) . ?
S2 C39 1.784(6) . ?
N1 C1 1.298(6) . ?
N1 N2 1.391(6) . ?
N2 C2 1.312(6) . ?
N3 C1 1.344(7) . ?
N3 C2 1.356(6) . ?
N3 C3 1.441(7) . ?
N4 O2 1.221(7) . ?
N4 O1 1.221(7) . ?
N4 C6 1.467(8) . ?
N5 C10 1.315(6) . ?
N5 N6 1.384(6) . ?
N6 C11 1.304(7) . ?
N7 C11 1.355(7) . ?
N7 C10 1.360(7) . ?
N7 C12 1.441(6) . ?
N8 O3 1.215(6) . ?
N8 O4 1.218(6) . ?
N8 C15 1.506(7) . ?
N9 C19 1.299(6) . ?
N9 N10 1.386(6) . ?
N10 C20 1.316(6) . ?
N11 C19 1.348(6) . ?
N11 C20 1.362(7) . ?
N11 C21 1.451(6) . ?
N12 O6 1.212(6) . ?
N12 O5 1.227(6) . ?
N12 C24 1.486(7) . ?
O7 C28 1.439(6) . ?
O8 C30 1.444(6) . ?
O19 C53 1.427(8) . ?
O20 C55 1.514(9) . ?
C3 C4 1.364(8) . ?
C3 C8 1.394(8) . ?
C4 C5 1.390(8) . ?
C5 C6 1.390(8) . ?
C6 C7 1.369(9) . ?
C7 C8 1.375(8) . ?
C12 C13 1.382(7) . ?
C12 C17 1.386(8) . ?
C13 C14 1.395(8) . ?
C14 C15 1.365(8) . ?
C15 C16 1.371(8) . ?
C16 C17 1.388(8) . ?
C21 C26 1.378(7) . ?
C21 C22 1.382(7) . ?
C22 C23 1.386(7) . ?
C23 C24 1.374(8) . ?
C24 C25 1.370(8) . ?
C25 C26 1.393(7) . ?
C28 C29 1.499(8) . ?
C30 C31 1.497(9) . ?
C32 C37 1.376(8) . ?
C32 C33 1.383(7) . ?
C33 C34 1.387(8) . ?
C34 C35 1.384(8) . ?
C35 C36 1.395(8) . ?
C35 C38 1.521(8) . ?
C36 C37 1.381(8) . ?
C39 C44 1.369(8) . ?
C39 C40 1.393(8) . ?
C40 C41 1.406(8) . ?
C41 C42 1.383(8) . ?
C42 C43 1.393(9) . ?
C42 C45 1.522(8) . ?
C43 C44 1.382(8) . ?
C46 C51 1.359(8) . ?
C46 C47 1.389(8) . ?
C47 C48 1.380(8) . ?
C48 C49 1.383(9) . ?
C49 C50 1.388(9) . ?
C49 C52 1.521(8) . ?
C50 C51 1.391(8) . ?
C53 C54 1.490(9) . ?
C55 C56 1.383(8) . ?
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
O7 Co2 N1 C1 42.1(4) . . . . ?
O9 Co2 N1 C1 76(6) . . . . ?
N6 Co2 N1 C1 -139.4(4) . . . . ?
N9 Co2 N1 C1 130.3(4) . . . . ?
O8 Co2 N1 C1 -50.1(4) . . . . ?
O7 Co2 N1 N2 -132.4(4) . . . . ?
O9 Co2 N1 N2 -98(6) . . . . ?
N6 Co2 N1 N2 46.0(4) . . . . ?
N9 Co2 N1 N2 -44.3(4) . . . . ?
O8 Co2 N1 N2 135.3(4) . . . . ?
C1 N1 N2 C2 0.5(5) . . . . ?
Co2 N1 N2 C2 176.0(3) . . . . ?
C1 N1 N2 Co1 -179.9(3) . . . . ?
Co2 N1 N2 Co1 -4.4(5) . . . . ?
N2 Co1 N2 C2 -25(12) 2_676 . . . ?
N5 Co1 N2 C2 138.0(4) . . . . ?
N5 Co1 N2 C2 -42.0(4) 2_676 . . . ?
N10 Co1 N2 C2 47.8(4) 2_676 . . . ?
N10 Co1 N2 C2 -132.2(4) . . . . ?
N2 Co1 N2 N1 155(12) 2_676 . . . ?
N5 Co1 N2 N1 -41.5(4) . . . . ?
N5 Co1 N2 N1 138.5(4) 2_676 . . . ?
N10 Co1 N2 N1 -131.7(4) 2_676 . . . ?
N10 Co1 N2 N1 48.3(4) . . . . ?
N2 Co1 N5 C10 -133.6(4) . . . . ?
N2 Co1 N5 C10 46.4(4) 2_676 . . . ?
N5 Co1 N5 C10 -173(19) 2_676 . . . ?
N10 Co1 N5 C10 -42.3(4) 2_676 . . . ?
N10 Co1 N5 C10 137.7(4) . . . . ?
N2 Co1 N5 N6 48.6(4) . . . . ?
N2 Co1 N5 N6 -131.4(4) 2_676 . . . ?
N5 Co1 N5 N6 9(19) 2_676 . . . ?
N10 Co1 N5 N6 139.9(4) 2_676 . . . ?
N10 Co1 N5 N6 -40.1(4) . . . . ?
C10 N5 N6 C11 -1.0(5) . . . . ?
Co1 N5 N6 C11 177.2(3) . . . . ?
C10 N5 N6 Co2 174.5(3) . . . . ?
Co1 N5 N6 Co2 -7.4(5) . . . . ?
O7 Co2 N6 C11 -137(6) . . . . ?
O9 Co2 N6 C11 -45.7(4) . . . . ?
N1 Co2 N6 C11 135.2(4) . . . . ?
N9 Co2 N6 C11 -136.3(4) . . . . ?
O8 Co2 N6 C11 47.3(4) . . . . ?
O7 Co2 N6 N5 49(6) . . . . ?
O9 Co2 N6 N5 139.9(4) . . . . ?
N1 Co2 N6 N5 -39.2(4) . . . . ?
N9 Co2 N6 N5 49.3(4) . . . . ?
O8 Co2 N6 N5 -127.2(4) . . . . ?
O7 Co2 N9 C19 -45.7(5) . . . . ?
O9 Co2 N9 C19 43.7(5) . . . . ?
N6 Co2 N9 C19 134.4(5) . . . . ?
N1 Co2 N9 C19 -135.1(5) . . . . ?
O8 Co2 N9 C19 -142(2) . . . . ?
O7 Co2 N9 N10 138.3(4) . . . . ?
O9 Co2 N9 N10 -132.3(4) . . . . ?
N6 Co2 N9 N10 -41.7(4) . . . . ?
N1 Co2 N9 N10 48.9(4) . . . . ?
O8 Co2 N9 N10 42(3) . . . . ?
C19 N9 N10 C20 0.9(6) . . . . ?
Co2 N9 N10 C20 177.6(3) . . . . ?
C19 N9 N10 Co1 177.9(3) . . . . ?
Co2 N9 N10 Co1 -5.4(6) . . . . ?
N2 Co1 N10 C20 133.0(4) . . . . ?
N2 Co1 N10 C20 -47.0(4) 2_676 . . . ?
N5 Co1 N10 C20 -136.7(4) . . . . ?
N5 Co1 N10 C20 43.3(4) 2_676 . . . ?
N10 Co1 N10 C20 -93(100) 2_676 . . . ?
N2 Co1 N10 N9 -43.3(4) . . . . ?
N2 Co1 N10 N9 136.7(4) 2_676 . . . ?
N5 Co1 N10 N9 47.0(4) . . . . ?
N5 Co1 N10 N9 -133.0(4) 2_676 . . . ?
N10 Co1 N10 N9 91(100) 2_676 . . . ?
O9 Co2 O7 C28 64.9(4) . . . . ?
N6 Co2 O7 C28 156(6) . . . . ?
N1 Co2 O7 C28 -116.0(4) . . . . ?
N9 Co2 O7 C28 155.5(4) . . . . ?
O8 Co2 O7 C28 -28.1(4) . . . . ?
O7 Co2 O8 C30 71.9(5) . . . . ?
O9 Co2 O8 C30 -17.5(5) . . . . ?
N6 Co2 O8 C30 -108.2(5) . . . . ?
N1 Co2 O8 C30 161.2(5) . . . . ?
N9 Co2 O8 C30 168(2) . . . . ?
N2 N1 C1 N3 -0.8(5) . . . . ?
Co2 N1 C1 N3 -176.2(3) . . . . ?
C2 N3 C1 N1 0.7(6) . . . . ?
C3 N3 C1 N1 -177.2(5) . . . . ?
N1 N2 C2 N3 -0.1(5) . . . . ?
Co1 N2 C2 N3 -179.6(3) . . . . ?
C1 N3 C2 N2 -0.4(6) . . . . ?
C3 N3 C2 N2 177.5(5) . . . . ?
C1 N3 C3 C4 -144.8(6) . . . . ?
C2 N3 C3 C4 37.6(8) . . . . ?
C1 N3 C3 C8 34.9(8) . . . . ?
C2 N3 C3 C8 -142.6(5) . . . . ?
C8 C3 C4 C5 0.3(9) . . . . ?
N3 C3 C4 C5 -179.9(5) . . . . ?
C3 C4 C5 C6 -2.0(9) . . . . ?
C4 C5 C6 C7 0.6(9) . . . . ?
C4 C5 C6 N4 -178.9(5) . . . . ?
O2 N4 C6 C5 -11.0(9) . . . . ?
O1 N4 C6 C5 168.6(6) . . . . ?
O2 N4 C6 C7 169.5(6) . . . . ?
O1 N4 C6 C7 -10.9(9) . . . . ?
C5 C6 C7 C8 2.5(10) . . . . ?
N4 C6 C7 C8 -178.0(6) . . . . ?
C6 C7 C8 C3 -4.1(9) . . . . ?
C4 C3 C8 C7 2.7(9) . . . . ?
N3 C3 C8 C7 -177.0(5) . . . . ?
N6 N5 C10 N7 0.0(6) . . . . ?
Co1 N5 C10 N7 -178.1(3) . . . . ?
C11 N7 C10 N5 0.9(6) . . . . ?
C12 N7 C10 N5 -179.1(5) . . . . ?
N5 N6 C11 N7 1.6(6) . . . . ?
Co2 N6 C11 N7 -173.7(3) . . . . ?
C10 N7 C11 N6 -1.6(6) . . . . ?
C12 N7 C11 N6 178.5(5) . . . . ?
C11 N7 C12 C13 -41.0(8) . . . . ?
C10 N7 C12 C13 139.1(6) . . . . ?
C11 N7 C12 C17 142.0(6) . . . . ?
C10 N7 C12 C17 -37.9(8) . . . . ?
C17 C12 C13 C14 -0.9(9) . . . . ?
N7 C12 C13 C14 -177.8(5) . . . . ?
C12 C13 C14 C15 0.5(9) . . . . ?
C13 C14 C15 C16 -0.5(9) . . . . ?
C13 C14 C15 N8 178.7(5) . . . . ?
O3 N8 C15 C16 -9.3(8) . . . . ?
O4 N8 C15 C16 168.1(6) . . . . ?
O3 N8 C15 C14 171.5(6) . . . . ?
O4 N8 C15 C14 -11.1(8) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
N8 C15 C16 C17 -178.3(5) . . . . ?
C13 C12 C17 C16 1.2(9) . . . . ?
N7 C12 C17 C16 178.1(5) . . . . ?
C15 C16 C17 C12 -1.1(9) . . . . ?
N10 N9 C19 N11 -0.3(6) . . . . ?
Co2 N9 C19 N11 -176.8(3) . . . . ?
C20 N11 C19 N9 -0.5(6) . . . . ?
C21 N11 C19 N9 -177.3(5) . . . . ?
N9 N10 C20 N11 -1.2(6) . . . . ?
Co1 N10 C20 N11 -178.1(3) . . . . ?
C19 N11 C20 N10 1.0(6) . . . . ?
C21 N11 C20 N10 177.9(5) . . . . ?
C19 N11 C21 C26 -145.6(5) . . . . ?
C20 N11 C21 C26 38.2(8) . . . . ?
C19 N11 C21 C22 34.1(8) . . . . ?
C20 N11 C21 C22 -142.1(6) . . . . ?
C26 C21 C22 C23 1.7(9) . . . . ?
N11 C21 C22 C23 -178.0(5) . . . . ?
C21 C22 C23 C24 -2.2(9) . . . . ?
C22 C23 C24 C25 0.7(9) . . . . ?
C22 C23 C24 N12 -178.4(5) . . . . ?
O6 N12 C24 C25 -3.9(8) . . . . ?
O5 N12 C24 C25 176.2(6) . . . . ?
O6 N12 C24 C23 175.3(6) . . . . ?
O5 N12 C24 C23 -4.6(8) . . . . ?
C23 C24 C25 C26 1.4(9) . . . . ?
N12 C24 C25 C26 -179.5(5) . . . . ?
C22 C21 C26 C25 0.4(8) . . . . ?
N11 C21 C26 C25 -179.9(5) . . . . ?
C24 C25 C26 C21 -1.9(8) . . . . ?
Co2 O7 C28 C29 88.0(6) . . . . ?
Co2 O8 C30 C31 110.7(6) . . . . ?
O12 S1 C32 C37 -153.0(5) . . . . ?
O10 S1 C32 C37 -32.5(5) . . . . ?
O11 S1 C32 C37 86.5(5) . . . . ?
O12 S1 C32 C33 27.6(6) . . . . ?
O10 S1 C32 C33 148.1(5) . . . . ?
O11 S1 C32 C33 -92.9(5) . . . . ?
C37 C32 C33 C34 0.9(9) . . . . ?
S1 C32 C33 C34 -179.7(5) . . . . ?
C32 C33 C34 C35 -1.3(9) . . . . ?
C33 C34 C35 C36 0.7(9) . . . . ?
C33 C34 C35 C38 179.9(6) . . . . ?
C34 C35 C36 C37 0.4(9) . . . . ?
C38 C35 C36 C37 -178.9(6) . . . . ?
C33 C32 C37 C36 0.1(9) . . . . ?
S1 C32 C37 C36 -179.3(5) . . . . ?
C35 C36 C37 C32 -0.8(9) . . . . ?
O15 S2 C39 C44 38.4(6) . . . . ?
O14 S2 C39 C44 -81.2(5) . . . . ?
O13 S2 C39 C44 159.3(5) . . . . ?
O15 S2 C39 C40 -145.8(5) . . . . ?
O14 S2 C39 C40 94.5(5) . . . . ?
O13 S2 C39 C40 -24.9(5) . . . . ?
C44 C39 C40 C41 0.7(9) . . . . ?
S2 C39 C40 C41 -175.0(4) . . . . ?
C39 C40 C41 C42 0.1(9) . . . . ?
C40 C41 C42 C43 -0.4(9) . . . . ?
C40 C41 C42 C45 178.4(6) . . . . ?
C41 C42 C43 C44 -0.1(10) . . . . ?
C45 C42 C43 C44 -178.8(6) . . . . ?
C40 C39 C44 C43 -1.3(9) . . . . ?
S2 C39 C44 C43 174.4(5) . . . . ?
C42 C43 C44 C39 0.9(10) . . . . ?
O16 S3 C46 C51 -133.1(5) . . . . ?
O18 S3 C46 C51 -12.5(6) . . . . ?
O17 S3 C46 C51 107.6(6) . . . . ?
O16 S3 C46 C47 50.1(6) . . . . ?
O18 S3 C46 C47 170.7(5) . . . . ?
O17 S3 C46 C47 -69.3(6) . . . . ?
C51 C46 C47 C48 -1.4(10) . . . . ?
S3 C46 C47 C48 175.4(5) . . . . ?
C46 C47 C48 C49 2.2(10) . . . . ?
C47 C48 C49 C50 -1.5(11) . . . . ?
C47 C48 C49 C52 178.7(7) . . . . ?
C48 C49 C50 C51 0.1(11) . . . . ?
C52 C49 C50 C51 179.9(6) . . . . ?
C47 C46 C51 C50 0.1(10) . . . . ?
S3 C46 C51 C50 -176.7(5) . . . . ?
C49 C50 C51 C46 0.6(11) . . . . ?
