#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180448 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/17/7211730.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_7211730
loop_
_publ_author_name
'Fu, Feng'
'Li, Dong-Sheng'
'Wu, Ya-Pan'
'Gao, Xiao-Ming'
'Du*, Miao'
'Tang, Long'
'Zhang, Xiao-Ning'
'Meng, Cai-Xia'
_publ_section_title
;
 A versatile V-shaped tetracarboxylate building block for constructing
 mixed-ligand Co(ii) and Mn(ii) complexes incorporating various N-donor
 co-ligands
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1227
_journal_paper_doi               10.1039/b913861g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C31 H21 Co N3 O11 S'
_chemical_formula_weight         702.50
_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                97.769(4)
_cell_angle_beta                 91.815(4)
_cell_angle_gamma                92.824(4)
_cell_formula_units_Z            2
_cell_length_a                   10.383(4)
_cell_length_b                   10.589(4)
_cell_length_c                   13.430(5)
_cell_measurement_reflns_used    2704
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.44
_cell_volume                     1460.1(10)
_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 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10005
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.094
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0815
_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)+(0.1008P)²+9.3062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2512
_reflns_number_gt                4182
_reflns_number_total             5242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913861g.txt
_cod_data_source_block           b
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1460.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211730
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 0.76100(8) 0.75885(8) 0.52585(6) 0.0248(3) Uani 1 1 d .
S1 S 0.79764(19) 0.56705(17) 1.01090(14) 0.0371(5) Uani 1 1 d .
O1 O 0.8873(5) 0.7601(4) 0.6523(3) 0.0321(11) Uani 1 1 d .
O2 O 0.8536(5) 0.9537(5) 0.7315(4) 0.0387(12) Uani 1 1 d .
O3 O 1.1488(5) 0.9294(6) 0.7407(4) 0.0490(14) Uani 1 1 d .
H3 H 1.2111 0.9697 0.7225 0.074 Uiso 1 1 d R
O4 O 1.2221(10) 1.0170(11) 0.8913(6) 0.129(5) Uani 1 1 d .
O5 O 0.8718(6) 0.5154(6) 1.0864(4) 0.0520(15) Uani 1 1 d .
O6 O 0.7370(6) 0.4837(5) 0.9272(4) 0.0529(16) Uani 1 1 d .
O7 O 0.3136(5) 0.9276(6) 1.1612(4) 0.0500(15) Uani 1 1 d .
H7 H 0.2401 0.8952 1.1607 0.075 Uiso 1 1 d R
O8 O 0.3773(5) 0.8822(5) 1.3123(4) 0.0391(12) Uani 1 1 d .
O9 O 0.6343(4) 0.7543(4) 1.3947(3) 0.0284(10) Uani 1 1 d .
O10 O 0.6694(5) 0.9493(4) 1.3490(3) 0.0300(10) Uani 1 1 d .
O11 O 0.7704(6) 0.9528(4) 0.5334(4) 0.0419(13) Uani 1 1 d .
H1W H 0.7145 1.0053 0.5477 0.063 Uiso 1 1 d R
H2W H 0.8371 0.9705 0.5693 0.063 Uiso 1 1 d R
N1 N 0.9069(5) 0.7082(5) 0.4209(4) 0.0289(12) Uani 1 1 d .
N2 N 0.7506(5) 0.5617(5) 0.5084(4) 0.0251(11) Uani 1 1 d .
N3 N 0.6053(5) 0.7109(5) 0.6206(4) 0.0300(12) Uani 1 1 d .
C1 C 0.9801(7) 0.7898(7) 0.3757(5) 0.0358(16) Uani 1 1 d .
H1 H 0.9733 0.8771 0.3937 0.043 Uiso 1 1 calc R
C2 C 1.0658(7) 0.7474(8) 0.3029(6) 0.0418(18) Uani 1 1 d .
H2 H 1.1144 0.8057 0.2717 0.050 Uiso 1 1 calc R
C3 C 1.0781(8) 0.6202(8) 0.2776(6) 0.0448(19) Uani 1 1 d .
H3A H 1.1372 0.5910 0.2304 0.054 Uiso 1 1 calc R
C4 C 1.0026(7) 0.5346(7) 0.3222(6) 0.0382(17) Uani 1 1 d .
H4 H 1.0084 0.4472 0.3043 0.046 Uiso 1 1 calc R
C5 C 0.9177(6) 0.5815(6) 0.3944(5) 0.0275(14) Uani 1 1 d .
C6 C 0.8311(6) 0.4978(6) 0.4457(5) 0.0291(14) Uani 1 1 d .
C7 C 0.8280(7) 0.3651(7) 0.4330(6) 0.0390(17) Uani 1 1 d .
H7A H 0.8841 0.3205 0.3903 0.047 Uiso 1 1 calc R
C8 C 0.7399(8) 0.3016(7) 0.4852(7) 0.045(2) Uani 1 1 d .
H8 H 0.7358 0.2129 0.4771 0.054 Uiso 1 1 calc R
C9 C 0.6573(7) 0.3672(7) 0.5495(6) 0.0387(17) Uani 1 1 d .
H9 H 0.5979 0.3237 0.5846 0.046 Uiso 1 1 calc R
C10 C 0.6650(7) 0.4996(6) 0.5605(5) 0.0295(14) Uani 1 1 d .
C11 C 0.5859(6) 0.5862(6) 0.6257(5) 0.0309(15) Uani 1 1 d .
C12 C 0.4962(8) 0.5409(8) 0.6901(6) 0.0415(18) Uani 1 1 d .
H12 H 0.4831 0.4539 0.6924 0.050 Uiso 1 1 calc R
C13 C 0.4272(8) 0.6287(9) 0.7503(6) 0.047(2) Uani 1 1 d .
H13 H 0.3678 0.6015 0.7943 0.056 Uiso 1 1 calc R
C14 C 0.4480(8) 0.7559(9) 0.7440(6) 0.049(2) Uani 1 1 d .
H14 H 0.4030 0.8160 0.7839 0.059 Uiso 1 1 calc R
C15 C 0.5365(7) 0.7947(7) 0.6777(6) 0.0404(17) Uani 1 1 d .
H15 H 0.5485 0.8812 0.6726 0.048 Uiso 1 1 calc R
C16 C 0.8920(6) 0.8436(6) 0.7289(5) 0.0261(14) Uani 1 1 d .
C17 C 0.9392(6) 0.8049(6) 0.8261(5) 0.0258(13) Uani 1 1 d .
C18 C 0.8623(6) 0.7161(6) 0.8674(5) 0.0295(14) Uani 1 1 d .
H18 H 0.7885 0.6786 0.8321 0.035 Uiso 1 1 calc R
C19 C 0.8950(7) 0.6827(7) 0.9617(5) 0.0305(15) Uani 1 1 d .
C20 C 1.0023(7) 0.7407(8) 1.0169(6) 0.0424(18) Uani 1 1 d .
H20 H 1.0213 0.7212 1.0810 0.051 Uiso 1 1 calc R
C21 C 1.0806(7) 0.8275(8) 0.9758(6) 0.0429(19) Uani 1 1 d .
H21 H 1.1537 0.8654 1.0118 0.051 Uiso 1 1 calc R
C22 C 1.0509(6) 0.8588(7) 0.8806(5) 0.0320(15) Uani 1 1 d .
C23 C 1.1480(8) 0.9459(8) 0.8395(6) 0.0447(19) Uani 1 1 d .
C24 C 0.6359(6) 0.8297(7) 1.3307(5) 0.0279(15) Uani 1 1 d .
C25 C 0.6034(6) 0.7762(6) 1.2231(5) 0.0263(14) Uani 1 1 d .
C26 C 0.6947(6) 0.7030(6) 1.1739(5) 0.0289(14) Uani 1 1 d .
H26 H 0.7689 0.6853 1.2088 0.035 Uiso 1 1 calc R
C27 C 0.6761(7) 0.6558(6) 1.0726(5) 0.0314(15) Uani 1 1 d .
C28 C 0.5672(8) 0.6813(8) 1.0192(6) 0.0441(19) Uani 1 1 d .
H28 H 0.5554 0.6497 0.9513 0.053 Uiso 1 1 calc R
C29 C 0.4762(8) 0.7544(8) 1.0679(6) 0.0456(19) Uani 1 1 d .
H29 H 0.4026 0.7728 1.0326 0.055 Uiso 1 1 calc R
C30 C 0.4936(7) 0.8009(7) 1.1697(5) 0.0318(15) Uani 1 1 d .
C31 C 0.3894(7) 0.8738(7) 1.2220(5) 0.0312(15) 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'
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
O11 Co1 N2 176.4(2) . .
O11 Co1 O1 93.8(2) . .
N2 Co1 O1 89.16(19) . .
O11 Co1 N1 101.2(2) . .
N2 Co1 N1 76.5(2) . .
O1 Co1 N1 93.5(2) . .
O11 Co1 O9 87.05(19) . 1_554
N2 Co1 O9 89.92(18) . 1_554
O1 Co1 O9 178.69(18) . 1_554
N1 Co1 O9 85.34(19) . 1_554
O11 Co1 N3 106.4(2) . .
N2 Co1 N3 75.8(2) . .
O1 Co1 N3 87.3(2) . .
N1 Co1 N3 152.2(2) . .
O9 Co1 N3 93.38(19) 1_554 .
O5 S1 O6 120.2(4) . .
O5 S1 C19 108.8(4) . .
O6 S1 C19 107.5(3) . .
O5 S1 C27 107.4(3) . .
O6 S1 C27 107.8(4) . .
C19 S1 C27 103.9(3) . .
C16 O1 Co1 124.7(4) . .
C23 O3 H3 109.5 . .
C31 O7 H7 109.5 . .
C24 O9 Co1 127.8(4) . 1_556
Co1 O11 H1W 130.4 . .
Co1 O11 H2W 99.9 . .
H1W O11 H2W 111.7 . .
C1 N1 C5 118.7(6) . .
C1 N1 Co1 125.9(5) . .
C5 N1 Co1 115.3(4) . .
C6 N2 C10 121.3(6) . .
C6 N2 Co1 118.9(4) . .
C10 N2 Co1 119.7(4) . .
C11 N3 C15 119.3(6) . .
C11 N3 Co1 114.8(5) . .
C15 N3 Co1 125.7(5) . .
N1 C1 C2 121.7(7) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119.5(7) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 119.7(7) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C3 C4 C5 118.7(7) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 121.6(6) . .
N1 C5 C6 115.4(6) . .
C4 C5 C6 123.0(6) . .
N2 C6 C7 120.5(6) . .
N2 C6 C5 113.8(6) . .
C7 C6 C5 125.6(6) . .
C8 C7 C6 118.2(7) . .
C8 C7 H7A 120.9 . .
C6 C7 H7A 120.9 . .
C7 C8 C9 121.2(7) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C8 C9 C10 118.5(7) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
N2 C10 C9 120.2(7) . .
N2 C10 C11 113.3(6) . .
C9 C10 C11 126.5(6) . .
N3 C11 C12 121.6(7) . .
N3 C11 C10 116.2(6) . .
C12 C11 C10 122.2(6) . .
C13 C12 C11 118.7(7) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C14 C13 C12 119.0(7) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C14 C15 119.7(8) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
N3 C15 C14 121.8(7) . .
N3 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
O2 C16 O1 125.3(6) . .
O2 C16 C17 117.1(6) . .
O1 C16 C17 117.4(6) . .
C18 C17 C22 118.6(6) . .
C18 C17 C16 117.1(6) . .
C22 C17 C16 124.2(6) . .
C17 C18 C19 120.3(6) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 120.6(7) . .
C20 C19 S1 120.1(6) . .
C18 C19 S1 119.3(5) . .
C21 C20 C19 119.4(7) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 120.4(7) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C17 120.6(7) . .
C21 C22 C23 116.0(6) . .
C17 C22 C23 123.3(6) . .
O4 C23 O3 123.4(8) . .
O4 C23 C22 123.2(8) . .
O3 C23 C22 113.3(6) . .
O9 C24 O10 125.0(6) . .
O9 C24 C25 117.9(6) . .
O10 C24 C25 116.9(6) . .
C26 C25 C30 118.7(6) . .
C26 C25 C24 116.4(6) . .
C30 C25 C24 124.7(6) . .
C25 C26 C27 120.4(6) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 120.9(6) . .
C28 C27 S1 119.9(5) . .
C26 C27 S1 119.1(5) . .
C29 C28 C27 118.9(7) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
C28 C29 C30 120.5(7) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C25 C30 C29 120.6(7) . .
C25 C30 C31 120.1(6) . .
C29 C30 C31 119.3(6) . .
O8 C31 O7 123.8(6) . .
O8 C31 C30 122.4(6) . .
O7 C31 C30 113.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O11 2.040(5) .
Co1 N2 2.067(5) .
Co1 O1 2.111(5) .
Co1 N1 2.140(6) .
Co1 O9 2.159(4) 1_554
Co1 N3 2.171(6) .
S1 O5 1.436(6) .
S1 O6 1.439(6) .
S1 C19 1.760(7) .
S1 C27 1.771(7) .
O1 C16 1.261(8) .
O2 C16 1.247(8) .
O3 C23 1.315(9) .
O3 H3 0.8200 .
O4 C23 1.187(10) .
O7 C31 1.319(8) .
O7 H7 0.8200 .
O8 C31 1.214(8) .
O9 C24 1.250(8) .
O9 Co1 2.158(4) 1_556
O10 C24 1.286(8) .
O11 H1W 0.8328 .
O11 H2W 0.8306 .
N1 C1 1.341(9) .
N1 C5 1.351(8) .
N2 C6 1.346(9) .
N2 C10 1.348(8) .
N3 C11 1.337(9) .
N3 C15 1.341(9) .
C1 C2 1.387(10) .
C1 H1 0.9300 .
C2 C3 1.357(12) .
C2 H2 0.9300 .
C3 C4 1.379(11) .
C3 H3A 0.9300 .
C4 C5 1.390(10) .
C4 H4 0.9300 .
C5 C6 1.481(9) .
C6 C7 1.391(9) .
C7 C8 1.374(11) .
C7 H7A 0.9300 .
C8 C9 1.381(11) .
C8 H8 0.9300 .
C9 C10 1.388(9) .
C9 H9 0.9300 .
C10 C11 1.478(10) .
C11 C12 1.401(10) .
C12 C13 1.389(11) .
C12 H12 0.9300 .
C13 C14 1.368(12) .
C13 H13 0.9300 .
C14 C15 1.385(11) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.495(9) .
C17 C18 1.388(9) .
C17 C22 1.405(9) .
C18 C19 1.397(10) .
C18 H18 0.9300 .
C19 C20 1.387(10) .
C20 C21 1.380(11) .
C20 H20 0.9300 .
C21 C22 1.393(10) .
C21 H21 0.9300 .
C22 C23 1.501(10) .
C24 C25 1.501(9) .
C25 C26 1.382(9) .
C25 C30 1.383(9) .
C26 C27 1.389(9) .
C26 H26 0.9300 .
C27 C28 1.377(10) .
C28 C29 1.377(11) .
C28 H28 0.9300 .
C29 C30 1.391(10) .
C29 H29 0.9300 .
C30 C31 1.498(9) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H2W O2 0.83 2.21 2.771(7) 124.8 .
O11 H1W O8 0.83 2.34 3.031(7) 140.5 2_677
O3 H3 O10 0.82 1.84 2.644(7) 165.9 2_777
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
O11 Co1 O1 C16 35.7(5) .
N2 Co1 O1 C16 -146.4(5) .
N1 Co1 O1 C16 137.2(5) .
O9 Co1 O1 C16 168(8) 1_554
N3 Co1 O1 C16 -70.6(5) .
O11 Co1 N1 C1 -0.1(6) .
N2 Co1 N1 C1 177.0(6) .
O1 Co1 N1 C1 -94.7(6) .
O9 Co1 N1 C1 86.0(6) 1_554
N3 Co1 N1 C1 174.4(5) .
O11 Co1 N1 C5 -175.5(4) .
N2 Co1 N1 C5 1.6(4) .
O1 Co1 N1 C5 89.9(5) .
O9 Co1 N1 C5 -89.5(5) 1_554
N3 Co1 N1 C5 -1.1(7) .
O11 Co1 N2 C6 51(4) .
O1 Co1 N2 C6 -94.0(5) .
N1 Co1 N2 C6 -0.2(5) .
O9 Co1 N2 C6 85.0(5) 1_554
N3 Co1 N2 C6 178.6(5) .
O11 Co1 N2 C10 -130(3) .
O1 Co1 N2 C10 85.2(5) .
N1 Co1 N2 C10 179.1(5) .
O9 Co1 N2 C10 -95.7(5) 1_554
N3 Co1 N2 C10 -2.2(5) .
O11 Co1 N3 C11 -179.3(4) .
N2 Co1 N3 C11 3.8(5) .
O1 Co1 N3 C11 -86.1(5) .
N1 Co1 N3 C11 6.4(8) .
O9 Co1 N3 C11 92.8(5) 1_554
O11 Co1 N3 C15 -4.3(6) .
N2 Co1 N3 C15 178.7(6) .
O1 Co1 N3 C15 88.9(6) .
N1 Co1 N3 C15 -178.6(5) .
O9 Co1 N3 C15 -92.2(6) 1_554
C5 N1 C1 C2 0.2(10) .
Co1 N1 C1 C2 -175.1(5) .
N1 C1 C2 C3 -1.2(12) .
C1 C2 C3 C4 2.0(12) .
C2 C3 C4 C5 -1.7(12) .
C1 N1 C5 C4 0.1(10) .
Co1 N1 C5 C4 175.9(5) .
C1 N1 C5 C6 -178.4(6) .
Co1 N1 C5 C6 -2.6(7) .
C3 C4 C5 N1 0.7(11) .
C3 C4 C5 C6 179.1(7) .
C10 N2 C6 C7 -0.1(10) .
Co1 N2 C6 C7 179.2(5) .
C10 N2 C6 C5 179.6(6) .
Co1 N2 C6 C5 -1.1(7) .
N1 C5 C6 N2 2.5(8) .
C4 C5 C6 N2 -176.0(6) .
N1 C5 C6 C7 -177.8(6) .
C4 C5 C6 C7 3.7(11) .
N2 C6 C7 C8 0.7(10) .
C5 C6 C7 C8 -178.9(7) .
C6 C7 C8 C9 -0.7(12) .
C7 C8 C9 C10 0.0(12) .
C6 N2 C10 C9 -0.6(10) .
Co1 N2 C10 C9 -179.9(5) .
C6 N2 C10 C11 179.6(6) .
Co1 N2 C10 C11 0.4(7) .
C8 C9 C10 N2 0.7(10) .
C8 C9 C10 C11 -179.7(7) .
C15 N3 C11 C12 -0.6(10) .
Co1 N3 C11 C12 174.7(6) .
C15 N3 C11 C10 179.9(6) .
Co1 N3 C11 C10 -4.8(7) .
N2 C10 C11 N3 3.0(9) .
C9 C10 C11 N3 -176.7(7) .
N2 C10 C11 C12 -176.4(6) .
C9 C10 C11 C12 3.9(11) .
N3 C11 C12 C13 -0.6(11) .
C10 C11 C12 C13 178.8(7) .
C11 C12 C13 C14 0.7(12) .
C12 C13 C14 C15 0.3(13) .
C11 N3 C15 C14 1.7(11) .
Co1 N3 C15 C14 -173.0(6) .
C13 C14 C15 N3 -1.6(13) .
Co1 O1 C16 O2 -21.9(9) .
Co1 O1 C16 C17 153.7(4) .
O2 C16 C17 C18 109.0(7) .
O1 C16 C17 C18 -67.0(8) .
O2 C16 C17 C22 -66.6(9) .
O1 C16 C17 C22 117.4(7) .
C22 C17 C18 C19 0.8(10) .
C16 C17 C18 C19 -175.1(6) .
C17 C18 C19 C20 2.1(10) .
C17 C18 C19 S1 -178.6(5) .
O5 S1 C19 C20 -21.6(7) .
O6 S1 C19 C20 -153.3(6) .
C27 S1 C19 C20 92.6(6) .
O5 S1 C19 C18 159.1(5) .
O6 S1 C19 C18 27.4(7) .
C27 S1 C19 C18 -86.7(6) .
C18 C19 C20 C21 -3.2(11) .
S1 C19 C20 C21 177.5(6) .
C19 C20 C21 C22 1.3(12) .
C20 C21 C22 C17 1.6(12) .
C20 C21 C22 C23 -175.2(7) .
C18 C17 C22 C21 -2.6(10) .
C16 C17 C22 C21 172.9(6) .
C18 C17 C22 C23 173.9(7) .
C16 C17 C22 C23 -10.6(11) .
C21 C22 C23 O4 -23.8(14) .
C17 C22 C23 O4 159.5(11) .
C21 C22 C23 O3 151.8(7) .
C17 C22 C23 O3 -24.8(11) .
Co1 O9 C24 O10 -32.5(9) 1_556
Co1 O9 C24 C25 143.9(4) 1_556
O9 C24 C25 C26 -71.9(8) .
O10 C24 C25 C26 104.8(7) .
O9 C24 C25 C30 111.8(8) .
O10 C24 C25 C30 -71.5(8) .
C30 C25 C26 C27 0.2(10) .
C24 C25 C26 C27 -176.3(6) .
C25 C26 C27 C28 0.4(11) .
C25 C26 C27 S1 177.8(5) .
O5 S1 C27 C28 -159.1(6) .
O6 S1 C27 C28 -28.2(7) .
C19 S1 C27 C28 85.8(7) .
O5 S1 C27 C26 23.5(7) .
O6 S1 C27 C26 154.4(6) .
C19 S1 C27 C26 -91.7(6) .
C26 C27 C28 C29 -0.3(12) .
S1 C27 C28 C29 -177.7(6) .
C27 C28 C29 C30 -0.4(13) .
C26 C25 C30 C29 -0.9(11) .
C24 C25 C30 C29 175.3(7) .
C26 C25 C30 C31 176.6(6) .
C24 C25 C30 C31 -7.2(10) .
C28 C29 C30 C25 1.0(12) .
C28 C29 C30 C31 -176.5(8) .
C25 C30 C31 O8 -21.4(11) .
C29 C30 C31 O8 156.2(7) .
C25 C30 C31 O7 158.3(7) .
C29 C30 C31 O7 -24.1(10) .
