#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014395.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_7014395
loop_
_publ_author_name
'Wang, Ru'
'Kang, Ling-Chen'
'Xiong, Jing'
'Dou, Xiao-Wei'
'Chen, Xiao-Yu'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Structures and physical properties of oligomeric and polymeric metal
 complexes based on bis(pyridyl)-substituted TTF ligands and an
 inorganic analogue.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              919
_journal_page_last               926
_journal_paper_doi               10.1039/c0dt00739k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C110 H84 B2 Co2 N14 O4 S4'
_chemical_formula_sum            'C110 H84 B2 Co2 N14 O4 S4'
_chemical_formula_weight         1933.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.272(7)
_cell_length_b                   25.084(15)
_cell_length_c                   20.103(10)
_cell_measurement_temperature    291(2)
_cell_volume                     4619(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24239
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.9361
_exptl_absorpt_correction_T_min  0.9315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0516
_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)+(0.0400P)²+0.6600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                6229
_reflns_number_total             9052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00739K.TXT
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
B1 B 0.8603(3) 0.84422(12) 0.21261(18) 0.0400(7) Uani 1 1 d . . .
H1A H 0.8752 0.8813 0.2022 0.048 Uiso 1 1 d R . .
C1 C 0.1050(3) 0.62019(12) 0.00632(17) 0.0492(8) Uani 1 1 d . . .
H1 H 0.1024 0.6564 -0.0044 0.059 Uiso 1 1 calc R . .
C2 C 0.2211(3) 0.59948(12) 0.05887(16) 0.0485(8) Uani 1 1 d . . .
C3 C 0.3597(3) 0.62879(12) 0.10170(16) 0.0438(7) Uani 1 1 d . . .
C4 C 0.3749(3) 0.67987(11) 0.09152(15) 0.0428(7) Uani 1 1 d . . .
H4 H 0.2961 0.6995 0.0574 0.051 Uiso 1 1 calc R . .
C5 C 0.5094(3) 0.70427(12) 0.13214(17) 0.0443(7) Uani 1 1 d . . .
H5 H 0.5172 0.7398 0.1212 0.053 Uiso 1 1 calc R . .
C6 C 0.4807(3) 0.60254(11) 0.15647(16) 0.0425(7) Uani 1 1 d . . .
H6 H 0.4769 0.5665 0.1663 0.051 Uiso 1 1 calc R . .
C7 C 0.6044(3) 0.63156(11) 0.19497(17) 0.0491(8) Uani 1 1 d . . .
H7 H 0.6827 0.6142 0.2331 0.059 Uiso 1 1 calc R . .
C8 C 1.3057(3) 0.71225(11) 0.45986(17) 0.0486(7) Uani 1 1 d . . .
H8 H 1.3658 0.7192 0.4375 0.058 Uiso 1 1 calc R . .
C9 C 1.3547(3) 0.67787(11) 0.51948(16) 0.0478(7) Uani 1 1 d . . .
H9 H 1.4452 0.6615 0.5355 0.057 Uiso 1 1 calc R . .
C10 C 1.2738(3) 0.66754(12) 0.55494(18) 0.0491(7) Uani 1 1 d . . .
H10 H 1.3064 0.6437 0.5947 0.059 Uiso 1 1 calc R . .
C11 C 1.1365(3) 0.69396(11) 0.53030(16) 0.0449(7) Uani 1 1 d . . .
H11 H 1.0806 0.6893 0.5556 0.054 Uiso 1 1 calc R . .
C12 C 1.0881(3) 0.72662(11) 0.46799(16) 0.0453(7) Uani 1 1 d . . .
H12 H 0.9961 0.7421 0.4502 0.054 Uiso 1 1 calc R . .
C13 C 1.1704(3) 0.73705(11) 0.43160(17) 0.0446(7) Uani 1 1 d . . .
C14 C 1.1299(3) 0.77636(11) 0.37346(16) 0.0435(7) Uani 1 1 d . . .
C15 C 1.2144(3) 0.81865(11) 0.37422(15) 0.0420(7) Uani 1 1 d . . .
H15 H 1.3091 0.8258 0.4102 0.050 Uiso 1 1 calc R . .
C16 C 1.1339(3) 0.84832(11) 0.31233(16) 0.0412(6) Uani 1 1 d . . .
C17 C 1.1680(3) 0.89654(10) 0.28440(15) 0.0368(6) Uani 1 1 d . . .
C18 C 1.2456(3) 0.93638(12) 0.33487(18) 0.0491(7) Uani 1 1 d . . .
H18 H 1.2695 0.9325 0.3851 0.059 Uiso 1 1 calc R . .
C19 C 1.2875(3) 0.98201(12) 0.31026(17) 0.0474(7) Uani 1 1 d . . .
H19 H 1.3394 1.0087 0.3440 0.057 Uiso 1 1 calc R . .
C20 C 1.2517(3) 0.98778(12) 0.23518(17) 0.0455(7) Uani 1 1 d . . .
H20 H 1.2797 1.0183 0.2187 0.055 Uiso 1 1 calc R . .
C21 C 1.1741(3) 0.94794(11) 0.18471(18) 0.0468(7) Uani 1 1 d . . .
H21 H 1.1501 0.9518 0.1345 0.056 Uiso 1 1 calc R . .
C22 C 1.1322(3) 0.90231(12) 0.20932(17) 0.0460(7) Uani 1 1 d . . .
H22 H 1.0802 0.8757 0.1755 0.055 Uiso 1 1 calc R . .
C23 C 0.8315(3) 0.64424(12) 0.10414(17) 0.0478(8) Uani 1 1 d . . .
H23 H 0.9111 0.6522 0.1495 0.057 Uiso 1 1 calc R . .
C24 C 0.7906(3) 0.59218(11) 0.08063(17) 0.0456(7) Uani 1 1 d . . .
H24 H 0.8416 0.5646 0.1128 0.055 Uiso 1 1 calc R . .
C25 C 0.6809(3) 0.57966(13) 0.01366(18) 0.0515(8) Uani 1 1 d . . .
H25 H 0.6581 0.5440 0.0009 0.062 Uiso 1 1 calc R . .
C26 C 0.6041(3) 0.61772(12) -0.03494(17) 0.0474(7) Uani 1 1 d . . .
H26 H 0.5294 0.6086 -0.0814 0.057 Uiso 1 1 calc R . .
C27 C 0.6366(3) 0.67068(11) -0.01548(16) 0.0435(7) Uani 1 1 d . . .
H27 H 0.5862 0.6974 -0.0495 0.052 Uiso 1 1 calc R . .
C28 C 0.7454(3) 0.68386(12) 0.05537(16) 0.0454(7) Uani 1 1 d . . .
C29 C 0.7685(3) 0.74022(13) 0.07644(18) 0.0507(7) Uani 1 1 d . . .
C30 C 0.7506(3) 0.78241(11) 0.02900(18) 0.0486(7) Uani 1 1 d . . .
H30 H 0.7262 0.7800 -0.0215 0.058 Uiso 1 1 calc R . .
C31 C 0.7749(3) 0.82814(11) 0.06934(16) 0.0422(7) Uani 1 1 d . . .
C32 C 0.7644(3) 0.88310(12) 0.04476(16) 0.0446(7) Uani 1 1 d . . .
C33 C 0.8215(3) 0.89609(11) -0.00402(17) 0.0461(7) Uani 1 1 d . . .
H33 H 0.8644 0.8698 -0.0203 0.055 Uiso 1 1 calc R . .
C34 C 0.8145(3) 0.94832(11) -0.02850(16) 0.0443(7) Uani 1 1 d . . .
H34 H 0.8527 0.9570 -0.0611 0.053 Uiso 1 1 calc R . .
C35 C 0.7504(3) 0.98757(12) -0.00421(17) 0.0496(8) Uani 1 1 d . . .
H35 H 0.7457 1.0225 -0.0206 0.060 Uiso 1 1 calc R . .
C36 C 0.6933(3) 0.97457(11) 0.04456(17) 0.0444(7) Uani 1 1 d . . .
H36 H 0.6504 1.0008 0.0608 0.053 Uiso 1 1 calc R . .
C37 C 0.7003(3) 0.92234(11) 0.06905(15) 0.0421(7) Uani 1 1 d . . .
H37 H 0.6621 0.9136 0.1017 0.051 Uiso 1 1 calc R . .
C38 C 0.5425(3) 0.71914(11) 0.31232(16) 0.0456(7) Uani 1 1 d . . .
H38 H 0.6426 0.7130 0.3351 0.055 Uiso 1 1 calc R . .
C39 C 0.4493(3) 0.68265(11) 0.32089(16) 0.0418(7) Uani 1 1 d . . .
H39 H 0.4872 0.6521 0.3494 0.050 Uiso 1 1 calc R . .
C40 C 0.2997(3) 0.69180(11) 0.28682(16) 0.0435(7) Uani 1 1 d . . .
H40 H 0.2374 0.6674 0.2926 0.052 Uiso 1 1 calc R . .
C41 C 0.2432(3) 0.73744(12) 0.24417(17) 0.0454(7) Uani 1 1 d . . .
H41 H 0.1430 0.7436 0.2214 0.054 Uiso 1 1 calc R . .
C42 C 0.3363(3) 0.77392(11) 0.23559(16) 0.0419(6) Uani 1 1 d . . .
H42 H 0.2985 0.8045 0.2071 0.050 Uiso 1 1 calc R . .
C43 C 0.4860(3) 0.76477(12) 0.26966(17) 0.0483(7) Uani 1 1 d . . .
C44 C 0.5731(3) 0.80568(12) 0.26020(18) 0.0476(7) Uani 1 1 d . . .
C45 C 0.5529(3) 0.85960(12) 0.25849(16) 0.0453(7) Uani 1 1 d . . .
H45 H 0.4796 0.8770 0.2650 0.054 Uiso 1 1 calc R . .
C46 C 0.6569(3) 0.88327(11) 0.24571(17) 0.0452(7) Uani 1 1 d . . .
C47 C 0.6893(3) 0.93850(11) 0.23958(16) 0.0427(7) Uani 1 1 d . . .
C48 C 0.5682(3) 0.97094(11) 0.20182(16) 0.0417(7) Uani 1 1 d . . .
H48 H 0.4749 0.9563 0.1813 0.050 Uiso 1 1 calc R . .
C49 C 0.5865(3) 1.02520(12) 0.19473(17) 0.0485(7) Uani 1 1 d . . .
H49 H 0.5054 1.0469 0.1695 0.058 Uiso 1 1 calc R . .
C50 C 0.7259(3) 1.04702(12) 0.22539(17) 0.0498(8) Uani 1 1 d . . .
H50 H 0.7381 1.0833 0.2206 0.060 Uiso 1 1 calc R . .
C51 C 0.8471(3) 1.01458(11) 0.26316(16) 0.0444(7) Uani 1 1 d . . .
H51 H 0.9404 1.0292 0.2837 0.053 Uiso 1 1 calc R . .
C52 C 0.8288(3) 0.96032(12) 0.27025(18) 0.0508(8) Uani 1 1 d . . .
H52 H 0.9098 0.9386 0.2955 0.061 Uiso 1 1 calc R . .
C53 C 0.9435(3) 0.64786(12) 0.32511(17) 0.0438(7) Uani 1 1 d . . .
C54 C 1.0268(3) 0.60188(11) 0.36880(17) 0.0485(7) Uani 1 1 d . . .
H54A H 1.0175 0.5729 0.3358 0.073 Uiso 1 1 calc R . .
H54B H 0.9896 0.5912 0.4028 0.073 Uiso 1 1 calc R . .
H54C H 1.1278 0.6115 0.3964 0.073 Uiso 1 1 calc R . .
C55 C 0.0350(3) 0.52328(11) 0.00520(15) 0.0385(6) Uani 1 1 d . . .
Co1 Co 0.81521(4) 0.727582(14) 0.24670(2) 0.03865(11) Uani 1 1 d . . .
N1 N 0.9982(2) 0.77901(9) 0.31285(14) 0.0471(6) Uani 1 1 d . . .
N2 N 1.0005(2) 0.82360(8) 0.27475(12) 0.0330(5) Uani 1 1 d . . .
N3 N 0.8061(2) 0.75891(9) 0.14583(13) 0.0424(6) Uani 1 1 d . . .
N4 N 0.8116(2) 0.81232(9) 0.14142(13) 0.0425(6) Uani 1 1 d . . .
N5 N 0.6894(2) 0.79536(9) 0.24790(12) 0.0384(5) Uani 1 1 d . . .
N6 N 0.7400(2) 0.84346(9) 0.23908(13) 0.0379(5) Uani 1 1 d . . .
N7 N 0.6234(2) 0.68255(9) 0.18301(13) 0.0400(5) Uani 1 1 d . . .
O1 O 0.8557(2) 0.67319(7) 0.34034(10) 0.0408(4) Uani 1 1 d . . .
O2 O 0.9634(2) 0.66465(7) 0.27249(11) 0.0453(5) Uani 1 1 d . . .
S1 S -0.04518(8) 0.58079(3) -0.04395(4) 0.0580(2) Uani 1 1 d . . .
S2 S 0.21437(8) 0.53228(3) 0.07293(4) 0.0501(2) 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'
B B 0.0013 0.0007 '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'
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'
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 B1 N4 112.7(2) . . ?
N2 B1 N6 108.8(2) . . ?
N4 B1 N6 110.1(2) . . ?
N2 B1 H1A 108.6 . . ?
N4 B1 H1A 108.5 . . ?
N6 B1 H1A 108.1 . . ?
C2 C1 S1 120.0(2) . . ?
C2 C1 H1 120.0 . . ?
S1 C1 H1 120.0 . . ?
C1 C2 C3 124.3(3) . . ?
C1 C2 S2 116.0(2) . . ?
C3 C2 S2 119.4(2) . . ?
C4 C3 C6 117.1(2) . . ?
C4 C3 C2 122.8(3) . . ?
C6 C3 C2 120.1(3) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N7 C5 C4 126.2(3) . . ?
N7 C5 H5 116.9 . . ?
C4 C5 H5 116.9 . . ?
C7 C6 C3 117.7(3) . . ?
C7 C6 H6 121.2 . . ?
C3 C6 H6 121.2 . . ?
N7 C7 C6 125.9(3) . . ?
N7 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C9 C8 C13 122.8(3) . . ?
C9 C8 H8 118.6 . . ?
C13 C8 H8 118.6 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C8 116.2(3) . . ?
C12 C13 C14 122.9(3) . . ?
C8 C13 C14 120.4(3) . . ?
N1 C14 C15 110.1(3) . . ?
N1 C14 C13 124.7(2) . . ?
C15 C14 C13 125.1(3) . . ?
C16 C15 C14 107.1(2) . . ?
C16 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
C15 C16 N2 107.3(2) . . ?
C15 C16 C17 131.3(2) . . ?
N2 C16 C17 121.4(2) . . ?
C18 C17 C22 120.0(3) . . ?
C18 C17 C16 118.6(3) . . ?
C22 C17 C16 121.3(2) . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 115.7(3) . . ?
C24 C23 H23 122.2 . . ?
C28 C23 H23 122.2 . . ?
C25 C24 C23 123.2(3) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 C29 118.3(3) . . ?
C23 C28 C29 121.1(3) . . ?
N3 C29 C30 109.5(3) . . ?
N3 C29 C28 124.5(3) . . ?
C30 C29 C28 126.0(3) . . ?
C31 C30 C29 107.7(3) . . ?
C31 C30 H30 126.2 . . ?
C29 C30 H30 126.2 . . ?
C30 C31 N4 105.8(2) . . ?
C30 C31 C32 129.2(3) . . ?
N4 C31 C32 125.0(3) . . ?
C33 C32 C37 120.0(3) . . ?
C33 C32 C31 118.2(3) . . ?
C37 C32 C31 121.8(3) . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C39 C38 C43 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C43 C38 H38 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 120.0(3) . . ?
C42 C43 C44 115.8(3) . . ?
C38 C43 C44 124.1(3) . . ?
N5 C44 C45 108.8(3) . . ?
N5 C44 C43 123.1(3) . . ?
C45 C44 C43 128.0(3) . . ?
C46 C45 C44 108.5(3) . . ?
C46 C45 H45 125.8 . . ?
C44 C45 H45 125.8 . . ?
C45 C46 N6 106.4(3) . . ?
C45 C46 C47 132.4(3) . . ?
N6 C46 C47 121.2(3) . . ?
C48 C47 C52 120.0(3) . . ?
C48 C47 C46 115.1(3) . . ?
C52 C47 C46 124.8(3) . . ?
C49 C48 C47 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.0(3) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.0(3) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
O2 C53 O1 116.9(3) . . ?
O2 C53 C54 120.1(3) . . ?
O1 C53 C54 122.9(3) . . ?
O2 C53 Co1 55.75(15) . . ?
O1 C53 Co1 61.20(15) . . ?
C54 C53 Co1 175.6(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C55 S1 123.7(3) 3_565 . ?
C55 C55 S2 122.7(3) 3_565 . ?
S1 C55 S2 113.58(15) . . ?
O2 Co1 N7 96.92(9) . . ?
O2 Co1 N3 103.16(9) . . ?
N7 Co1 N3 89.60(10) . . ?
O2 Co1 N5 166.53(8) . . ?
N7 Co1 N5 91.66(10) . . ?
N3 Co1 N5 87.20(9) . . ?
O2 Co1 N1 88.01(10) . . ?
N7 Co1 N1 174.77(10) . . ?
N3 Co1 N1 90.96(10) . . ?
N5 Co1 N1 83.17(10) . . ?
O2 Co1 O1 59.08(8) . . ?
N7 Co1 O1 87.18(9) . . ?
N3 Co1 O1 161.31(8) . . ?
N5 Co1 O1 111.28(9) . . ?
N1 Co1 O1 93.91(9) . . ?
O2 Co1 C53 29.35(9) . . ?
N7 Co1 C53 92.00(10) . . ?
N3 Co1 C53 132.22(10) . . ?
N5 Co1 C53 140.41(10) . . ?
N1 Co1 C53 91.48(10) . . ?
O1 Co1 C53 29.73(8) . . ?
C14 N1 N2 106.4(2) . . ?
C14 N1 Co1 139.42(19) . . ?
N2 N1 Co1 111.99(16) . . ?
N1 N2 C16 109.1(2) . . ?
N1 N2 B1 119.7(2) . . ?
C16 N2 B1 129.8(2) . . ?
N4 N3 C29 106.1(2) . . ?
N4 N3 Co1 116.35(17) . . ?
C29 N3 Co1 136.2(2) . . ?
N3 N4 C31 110.8(2) . . ?
N3 N4 B1 118.0(2) . . ?
C31 N4 B1 131.1(2) . . ?
C44 N5 N6 106.1(2) . . ?
C44 N5 Co1 137.96(19) . . ?
N6 N5 Co1 115.80(17) . . ?
N5 N6 C46 110.2(2) . . ?
N5 N6 B1 117.9(2) . . ?
C46 N6 B1 131.1(2) . . ?
C5 N7 C7 113.5(2) . . ?
C5 N7 Co1 121.34(19) . . ?
C7 N7 Co1 124.99(18) . . ?
C53 O1 Co1 89.07(18) . . ?
C53 O2 Co1 94.90(19) . . ?
C1 S1 C55 94.29(14) . . ?
C2 S2 C55 96.07(13) . . ?
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
B1 N2 1.508(4) . ?
B1 N4 1.513(4) . ?
B1 N6 1.551(4) . ?
B1 H1A 0.9800 . ?
C1 C2 1.292(4) . ?
C1 S1 1.722(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.483(4) . ?
C2 S2 1.716(3) . ?
C3 C4 1.318(4) . ?
C3 C6 1.397(4) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 N7 1.277(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.361(4) . ?
C6 H6 0.9300 . ?
C7 N7 1.332(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(4) . ?
C8 C13 1.389(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.342(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.429(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.439(4) . ?
C14 N1 1.352(4) . ?
C14 C15 1.366(4) . ?
C15 C16 1.362(4) . ?
C15 H15 0.9300 . ?
C16 N2 1.377(3) . ?
C16 C17 1.442(4) . ?
C17 C18 1.390(4) . ?
C17 C22 1.390(4) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.387(4) . ?
C23 C28 1.395(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.345(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.338(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.464(4) . ?
C29 N3 1.352(4) . ?
C29 C30 1.380(4) . ?
C30 C31 1.361(4) . ?
C30 H30 0.9300 . ?
C31 N4 1.380(4) . ?
C31 C32 1.452(4) . ?
C32 C33 1.390(4) . ?
C32 C37 1.390(4) . ?
C33 C34 1.390(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.390(4) . ?
C38 C43 1.390(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.390(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.390(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.430(4) . ?
C44 N5 1.349(4) . ?
C44 C45 1.366(4) . ?
C45 C46 1.345(4) . ?
C45 H45 0.9300 . ?
C46 N6 1.359(4) . ?
C46 C47 1.443(4) . ?
C47 C48 1.390(4) . ?
C47 C52 1.390(4) . ?
C48 C49 1.390(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.390(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.390(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.390(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O2 1.238(4) . ?
C53 O1 1.249(3) . ?
C53 C54 1.468(4) . ?
C53 Co1 2.518(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C55 1.338(5) 3_565 ?
C55 S1 1.732(3) . ?
C55 S2 1.740(3) . ?
Co1 O2 2.089(2) . ?
Co1 N7 2.124(2) . ?
Co1 N3 2.137(3) . ?
Co1 N5 2.142(3) . ?
Co1 N1 2.169(2) . ?
Co1 O1 2.207(2) . ?
N1 N2 1.362(3) . ?
N3 N4 1.346(3) . ?
N5 N6 1.357(3) . ?
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
S1 C1 C2 C3 175.3(2) . . . . ?
S1 C1 C2 S2 0.8(4) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
S2 C2 C3 C4 176.9(2) . . . . ?
C1 C2 C3 C6 -178.5(3) . . . . ?
S2 C2 C3 C6 -4.2(4) . . . . ?
C6 C3 C4 C5 3.0(4) . . . . ?
C2 C3 C4 C5 -178.1(3) . . . . ?
C3 C4 C5 N7 -3.7(5) . . . . ?
C4 C3 C6 C7 0.1(4) . . . . ?
C2 C3 C6 C7 -178.9(3) . . . . ?
C3 C6 C7 N7 -3.3(5) . . . . ?
C13 C8 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C9 C10 C11 C12 3.9(4) . . . . ?
C10 C11 C12 C13 -3.9(4) . . . . ?
C11 C12 C13 C8 1.0(4) . . . . ?
C11 C12 C13 C14 -171.3(3) . . . . ?
C9 C8 C13 C12 1.8(4) . . . . ?
C9 C8 C13 C14 174.4(3) . . . . ?
C12 C13 C14 N1 -51.9(5) . . . . ?
C8 C13 C14 N1 136.1(3) . . . . ?
C12 C13 C14 C15 122.8(3) . . . . ?
C8 C13 C14 C15 -49.2(5) . . . . ?
N1 C14 C15 C16 -0.4(4) . . . . ?
C13 C14 C15 C16 -175.7(3) . . . . ?
C14 C15 C16 N2 0.2(3) . . . . ?
C14 C15 C16 C17 -179.2(3) . . . . ?
C15 C16 C17 C18 -40.6(5) . . . . ?
N2 C16 C17 C18 140.1(3) . . . . ?
C15 C16 C17 C22 135.7(3) . . . . ?
N2 C16 C17 C22 -43.7(4) . . . . ?
C22 C17 C18 C19 0.0(4) . . . . ?
C16 C17 C18 C19 176.3(3) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C17 0.0(4) . . . . ?
C18 C17 C22 C21 0.0(4) . . . . ?
C16 C17 C22 C21 -176.2(3) . . . . ?
C28 C23 C24 C25 3.7(4) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 -2.2(4) . . . . ?
C26 C27 C28 C23 6.3(4) . . . . ?
C26 C27 C28 C29 -174.8(3) . . . . ?
C24 C23 C28 C27 -6.9(4) . . . . ?
C24 C23 C28 C29 174.4(3) . . . . ?
C27 C28 C29 N3 144.3(3) . . . . ?
C23 C28 C29 N3 -36.8(5) . . . . ?
C27 C28 C29 C30 -33.1(5) . . . . ?
C23 C28 C29 C30 145.7(3) . . . . ?
N3 C29 C30 C31 -1.0(4) . . . . ?
C28 C29 C30 C31 176.7(3) . . . . ?
C29 C30 C31 N4 1.7(3) . . . . ?
C29 C30 C31 C32 -177.5(3) . . . . ?
C30 C31 C32 C33 -43.1(5) . . . . ?
N4 C31 C32 C33 137.8(3) . . . . ?
C30 C31 C32 C37 137.4(3) . . . . ?
N4 C31 C32 C37 -41.7(4) . . . . ?
C37 C32 C33 C34 0.0(4) . . . . ?
C31 C32 C33 C34 -179.6(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C35 C36 C37 C32 0.0(4) . . . . ?
C33 C32 C37 C36 0.0(4) . . . . ?
C31 C32 C37 C36 179.6(3) . . . . ?
C43 C38 C39 C40 0.0(4) . . . . ?
C38 C39 C40 C41 0.0(4) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
C41 C42 C43 C38 0.0(4) . . . . ?
C41 C42 C43 C44 -177.4(3) . . . . ?
C39 C38 C43 C42 0.0(4) . . . . ?
C39 C38 C43 C44 177.2(3) . . . . ?
C42 C43 C44 N5 -139.9(3) . . . . ?
C38 C43 C44 N5 42.8(5) . . . . ?
C42 C43 C44 C45 37.0(5) . . . . ?
C38 C43 C44 C45 -140.3(3) . . . . ?
N5 C44 C45 C46 -0.5(4) . . . . ?
C43 C44 C45 C46 -177.7(3) . . . . ?
C44 C45 C46 N6 0.4(3) . . . . ?
C44 C45 C46 C47 -178.9(3) . . . . ?
C45 C46 C47 C48 -39.5(5) . . . . ?
N6 C46 C47 C48 141.2(3) . . . . ?
C45 C46 C47 C52 138.3(4) . . . . ?
N6 C46 C47 C52 -41.0(4) . . . . ?
C52 C47 C48 C49 0.0(4) . . . . ?
C46 C47 C48 C49 177.9(3) . . . . ?
C47 C48 C49 C50 0.0(5) . . . . ?
C48 C49 C50 C51 0.0(5) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C50 C51 C52 C47 0.0(5) . . . . ?
C48 C47 C52 C51 0.0(4) . . . . ?
C46 C47 C52 C51 -177.7(3) . . . . ?
O1 C53 Co1 O2 178.6(3) . . . . ?
C54 C53 Co1 O2 20(3) . . . . ?
O2 C53 Co1 N7 100.60(17) . . . . ?
O1 C53 Co1 N7 -80.78(16) . . . . ?
C54 C53 Co1 N7 120(3) . . . . ?
O2 C53 Co1 N3 9.3(2) . . . . ?
O1 C53 Co1 N3 -172.05(13) . . . . ?
C54 C53 Co1 N3 29(3) . . . . ?
O2 C53 Co1 N5 -164.36(14) . . . . ?
O1 C53 Co1 N5 14.3(2) . . . . ?
C54 C53 Co1 N5 -145(3) . . . . ?
O2 C53 Co1 N1 -83.31(17) . . . . ?
O1 C53 Co1 N1 95.31(16) . . . . ?
C54 C53 Co1 N1 -64(3) . . . . ?
O2 C53 Co1 O1 -178.6(3) . . . . ?
C54 C53 Co1 O1 -159(3) . . . . ?
C15 C14 N1 N2 0.3(3) . . . . ?
C13 C14 N1 N2 175.7(3) . . . . ?
C15 C14 N1 Co1 161.1(2) . . . . ?
C13 C14 N1 Co1 -23.6(5) . . . . ?
O2 Co1 N1 C14 -31.5(3) . . . . ?
N7 Co1 N1 C14 129.3(9) . . . . ?
N3 Co1 N1 C14 -134.6(3) . . . . ?
N5 Co1 N1 C14 138.3(3) . . . . ?
O1 Co1 N1 C14 27.3(3) . . . . ?
C53 Co1 N1 C14 -2.4(3) . . . . ?
O2 Co1 N1 N2 128.53(19) . . . . ?
N7 Co1 N1 N2 -70.7(11) . . . . ?
N3 Co1 N1 N2 25.40(19) . . . . ?
N5 Co1 N1 N2 -61.67(19) . . . . ?
O1 Co1 N1 N2 -172.65(18) . . . . ?
C53 Co1 N1 N2 157.68(19) . . . . ?
C14 N1 N2 C16 -0.2(3) . . . . ?
Co1 N1 N2 C16 -166.78(18) . . . . ?
C14 N1 N2 B1 -167.8(3) . . . . ?
Co1 N1 N2 B1 25.6(3) . . . . ?
C15 C16 N2 N1 -0.1(3) . . . . ?
C17 C16 N2 N1 179.4(3) . . . . ?
C15 C16 N2 B1 166.0(3) . . . . ?
C17 C16 N2 B1 -14.5(5) . . . . ?
N4 B1 N2 N1 -77.4(3) . . . . ?
N6 B1 N2 N1 45.0(3) . . . . ?
N4 B1 N2 C16 117.9(3) . . . . ?
N6 B1 N2 C16 -119.7(3) . . . . ?
C30 C29 N3 N4 -0.2(3) . . . . ?
C28 C29 N3 N4 -177.9(3) . . . . ?
C30 C29 N3 Co1 165.4(2) . . . . ?
C28 C29 N3 Co1 -12.4(5) . . . . ?
O2 Co1 N3 N4 -135.26(18) . . . . ?
N7 Co1 N3 N4 127.73(19) . . . . ?
N5 Co1 N3 N4 36.04(18) . . . . ?
N1 Co1 N3 N4 -47.07(19) . . . . ?
O1 Co1 N3 N4 -152.3(2) . . . . ?
C53 Co1 N3 N4 -139.94(17) . . . . ?
O2 Co1 N3 C29 60.2(3) . . . . ?
N7 Co1 N3 C29 -36.8(3) . . . . ?
N5 Co1 N3 C29 -128.5(3) . . . . ?
N1 Co1 N3 C29 148.4(3) . . . . ?
O1 Co1 N3 C29 43.2(4) . . . . ?
C53 Co1 N3 C29 55.6(3) . . . . ?
C29 N3 N4 C31 1.3(3) . . . . ?
Co1 N3 N4 C31 -167.61(18) . . . . ?
C29 N3 N4 B1 -176.4(2) . . . . ?
Co1 N3 N4 B1 14.7(3) . . . . ?
C30 C31 N4 N3 -1.9(3) . . . . ?
C32 C31 N4 N3 177.4(3) . . . . ?
C30 C31 N4 B1 175.4(3) . . . . ?
C32 C31 N4 B1 -5.3(5) . . . . ?
N2 B1 N4 N3 50.0(3) . . . . ?
N6 B1 N4 N3 -71.7(3) . . . . ?
N2 B1 N4 C31 -127.2(3) . . . . ?
N6 B1 N4 C31 111.2(3) . . . . ?
C45 C44 N5 N6 0.3(3) . . . . ?
C43 C44 N5 N6 177.7(3) . . . . ?
C45 C44 N5 Co1 174.9(2) . . . . ?
C43 C44 N5 Co1 -7.7(5) . . . . ?
O2 Co1 N5 C44 -83.8(4) . . . . ?
N7 Co1 N5 C44 46.0(3) . . . . ?
N3 Co1 N5 C44 135.5(3) . . . . ?
N1 Co1 N5 C44 -133.2(3) . . . . ?
O1 Co1 N5 C44 -41.6(3) . . . . ?
C53 Co1 N5 C44 -49.2(3) . . . . ?
O2 Co1 N5 N6 90.5(4) . . . . ?
N7 Co1 N5 N6 -139.78(18) . . . . ?
N3 Co1 N5 N6 -50.26(18) . . . . ?
N1 Co1 N5 N6 41.05(18) . . . . ?
O1 Co1 N5 N6 132.60(17) . . . . ?
C53 Co1 N5 N6 125.07(19) . . . . ?
C44 N5 N6 C46 0.0(3) . . . . ?
Co1 N5 N6 C46 -176.02(18) . . . . ?
C44 N5 N6 B1 -171.3(2) . . . . ?
Co1 N5 N6 B1 12.8(3) . . . . ?
C45 C46 N6 N5 -0.3(3) . . . . ?
C47 C46 N6 N5 179.2(2) . . . . ?
C45 C46 N6 B1 169.4(3) . . . . ?
C47 C46 N6 B1 -11.2(5) . . . . ?
N2 B1 N6 N5 -70.1(3) . . . . ?
N4 B1 N6 N5 53.8(3) . . . . ?
N2 B1 N6 C46 120.9(3) . . . . ?
N4 B1 N6 C46 -115.2(3) . . . . ?
C4 C5 N7 C7 0.6(5) . . . . ?
C4 C5 N7 Co1 -174.3(2) . . . . ?
C6 C7 N7 C5 2.9(5) . . . . ?
C6 C7 N7 Co1 177.6(2) . . . . ?
O2 Co1 N7 C5 -153.6(2) . . . . ?
N3 Co1 N7 C5 -50.4(2) . . . . ?
N5 Co1 N7 C5 36.8(2) . . . . ?
N1 Co1 N7 C5 45.7(11) . . . . ?
O1 Co1 N7 C5 148.0(2) . . . . ?
C53 Co1 N7 C5 177.3(2) . . . . ?
O2 Co1 N7 C7 32.0(3) . . . . ?
N3 Co1 N7 C7 135.2(3) . . . . ?
N5 Co1 N7 C7 -137.6(3) . . . . ?
N1 Co1 N7 C7 -128.6(10) . . . . ?
O1 Co1 N7 C7 -26.4(3) . . . . ?
C53 Co1 N7 C7 3.0(3) . . . . ?
O2 C53 O1 Co1 1.3(2) . . . . ?
C54 C53 O1 Co1 178.1(2) . . . . ?
O2 Co1 O1 C53 -0.79(15) . . . . ?
N7 Co1 O1 C53 99.01(17) . . . . ?
N3 Co1 O1 C53 18.6(3) . . . . ?
N5 Co1 O1 C53 -170.30(15) . . . . ?
N1 Co1 O1 C53 -86.12(17) . . . . ?
O1 C53 O2 Co1 -1.4(3) . . . . ?
C54 C53 O2 Co1 -178.3(2) . . . . ?
N7 Co1 O2 C53 -81.71(18) . . . . ?
N3 Co1 O2 C53 -172.92(16) . . . . ?
N5 Co1 O2 C53 47.5(4) . . . . ?
N1 Co1 O2 C53 96.56(17) . . . . ?
O1 Co1 O2 C53 0.80(15) . . . . ?
C2 C1 S1 C55 0.8(3) . . . . ?
C55 C55 S1 C1 175.2(4) 3_565 . . . ?
S2 C55 S1 C1 -2.05(19) . . . . ?
C1 C2 S2 C55 -1.9(3) . . . . ?
C3 C2 S2 C55 -176.7(2) . . . . ?
C55 C55 S2 C2 -174.9(4) 3_565 . . . ?
S1 C55 S2 C2 2.4(2) . . . . ?
