#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:14:11 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/92/7239292.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_7239292
loop_
_publ_author_name
'Zhang, Shuang'
'Sun, Ning-Xi'
'Li, Li'
'Han, Zheng-Bo'
'Zheng, Yan-Zhen'
_publ_section_title
;
 Two porous Co(ii) bithiophenedicarboxylate metal--organic frameworks:
 from a self-interpenetrating framework to a two-fold interpenetrating
 α-Po topological network
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              5740
_journal_paper_doi               10.1039/c3ra44559c
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C92 H76 Co4 N8 O18 S8'
_chemical_formula_sum            'C23 H35 Co N2 O12.5 S2'
_chemical_formula_weight         622.59
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.863(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6908(15)
_cell_length_b                   34.250(4)
_cell_length_c                   14.9404(16)
_cell_measurement_reflns_used    3452
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.37
_cell_volume                     6668.0(13)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.1351
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18286
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.7912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;

8 disordered lattice water molecules have been removed 

from the asymmetric unit by the SQUEEZE process.

;
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0128P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3048
_reflns_number_total             6596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra44559c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6668.1(13)
_cod_original_sg_symbol_Hall     '-C 2yc  '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7239292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
N2 N -0.0606(13) 0.0989(5) 1.0279(13) 0.049(4) Uani 0.50 1 d PDU
C18 C -0.1399(11) 0.0822(3) 0.9626(10) 0.058(3) Uani 0.50 1 d PDU
H18A H -0.2081 0.0893 0.9614 0.070 Uiso 0.50 1 d PR
C19 C -0.1282(9) 0.0559(3) 0.8970(8) 0.071(3) Uani 0.50 1 d PDU
H19A H -0.1859 0.0447 0.8500 0.085 Uiso 0.50 1 d PR
C20 C -0.0342(9) 0.0444(5) 0.8945(10) 0.086(4) Uani 0.50 1 d PDU
C21 C 0.0445(10) 0.0630(5) 0.9534(9) 0.096(4) Uani 0.50 1 d PDU
H21A H 0.1135 0.0576 0.9541 0.115 Uiso 0.50 1 d PR
C22 C 0.0315(13) 0.0902(5) 1.0174(11) 0.088(5) Uani 0.50 1 d PDU
H22A H 0.0885 0.1027 1.0622 0.105 Uiso 0.50 1 d PR
C23 C -0.0221(9) 0.0155(3) 0.8211(8) 0.090(4) Uani 0.50 1 d PDU
H23A H -0.0766 -0.0033 0.8064 0.108 Uiso 0.50 1 d PR
H23B H 0.0421 0.0020 0.8444 0.108 Uiso 0.50 1 d PR
C24 C -0.0281(10) 0.0376(2) 0.7325(8) 0.087(3) Uani 0.50 1 d PDU
H24A H 0.0332 0.0530 0.7454 0.104 Uiso 0.50 1 d PR
H24B H -0.0856 0.0551 0.7183 0.104 Uiso 0.50 1 d PR
N2' N 0.0633(15) 0.0930(6) 0.4638(13) 0.054(4) Uani 0.50 1 d PDU
C18' C 0.1268(12) 0.0680(4) 0.5240(11) 0.077(4) Uani 0.50 1 d PDU
H18B H 0.1976 0.0706 0.5272 0.092 Uiso 0.50 1 d PR
C19' C 0.0962(10) 0.0423(4) 0.5798(10) 0.088(4) Uani 0.50 1 d PDU
H19B H 0.1478 0.0260 0.6212 0.106 Uiso 0.50 1 d PR
C20' C 0.0005(10) 0.0396(4) 0.5798(8) 0.076(3) Uani 0.50 1 d PDU
C21' C -0.0682(11) 0.0600(4) 0.5139(8) 0.070(3) Uani 0.50 1 d PDU
H21B H -0.1394 0.0559 0.5075 0.084 Uiso 0.50 1 d PR
C22' C -0.0359(13) 0.0864(5) 0.4580(9) 0.058(3) Uani 0.50 1 d PDU
H22B H -0.0870 0.1012 0.4121 0.070 Uiso 0.50 1 d PR
C23' C -0.0348(10) 0.0118(3) 0.6455(8) 0.099(4) Uani 0.50 1 d PDU
H23C H -0.1037 0.0025 0.6182 0.119 Uiso 0.50 1 d PR
H23D H 0.0112 -0.0101 0.6620 0.119 Uiso 0.50 1 d PR
S1 S 0.3793(12) 0.0437(5) 0.4764(10) 0.091(3) Uani 0.50 1 d PDU
C1 C 0.4420(9) 0.0006(4) 0.4744(9) 0.112(5) Uani 0.50 1 d PDU
C2 C 0.4009(8) -0.0184(3) 0.3925(9) 0.137(5) Uani 0.50 1 d PDU
H2A H 0.4242 -0.0435 0.3790 0.164 Uiso 0.50 1 d PR
C3 C 0.3170(9) 0.0015(4) 0.3301(9) 0.130(5) Uani 0.50 1 d PDU
H3A H 0.2798 -0.0071 0.2679 0.156 Uiso 0.50 1 d PR
C4 C 0.2956(11) 0.0351(4) 0.3676(11) 0.101(5) Uani 0.50 1 d PDU
C5 C 0.220(2) 0.0636(7) 0.325(2) 0.076(4) Uani 0.50 1 d PDU
O1 O 0.216(2) 0.0974(9) 0.369(2) 0.056(5) Uani 0.50 1 d PDU
O2 O 0.1508(14) 0.0531(4) 0.2481(14) 0.086(5) Uani 0.50 1 d PDU
S1' S 0.6069(13) -0.0472(5) 0.5413(11) 0.101(3) Uani 0.50 1 d PDU
C1' C 0.5266(9) -0.0120(4) 0.5570(9) 0.097(4) Uani 0.50 1 d PDU
C2' C 0.5551(7) 0.0002(3) 0.6464(8) 0.093(3) Uani 0.50 1 d PDU
H2'A H 0.5181 0.0201 0.6679 0.111 Uiso 0.50 1 d PR
C3' C 0.6431(7) -0.0188(3) 0.7053(8) 0.083(3) Uani 0.50 1 d PDU
H3'A H 0.6713 -0.0140 0.7715 0.100 Uiso 0.50 1 d PR
C4' C 0.6811(10) -0.0451(4) 0.6566(10) 0.071(4) Uani 0.50 1 d PDU
C5' C 0.7770(18) -0.0708(6) 0.6871(19) 0.051(3) Uani 0.50 1 d PDU
O1' O 0.7821(19) -0.0918(9) 0.624(2) 0.041(4) Uani 0.50 1 d PDU
O2' O 0.8341(12) -0.0672(4) 0.7668(12) 0.062(3) Uani 0.50 1 d PDU
C6 C -0.2432(3) 0.23953(12) 0.4602(3) 0.0667(13) Uani 1 1 d .
C7 C -0.3117(3) 0.23360(15) 0.3731(3) 0.1014(19) Uani 1 1 d .
H7 H -0.3799 0.2434 0.3551 0.122 Uiso 1 1 calc R
C8 C -0.2726(3) 0.21177(13) 0.3126(3) 0.0829(16) Uani 1 1 d .
H8 H -0.3108 0.2059 0.2494 0.100 Uiso 1 1 calc R
C9 C -0.1730(3) 0.19972(10) 0.3543(3) 0.0482(11) Uani 1 1 d .
C10 C -0.1079(3) 0.17568(10) 0.3148(3) 0.0375(9) Uani 1 1 d .
C11 C 0.3025(3) 0.17076(12) 0.4706(3) 0.0675(14) Uani 1 1 d .
H11 H 0.3236 0.1571 0.4243 0.081 Uiso 1 1 calc R
C12 C 0.3736(3) 0.19344(13) 0.5352(3) 0.0710(14) Uani 1 1 d .
H12 H 0.4419 0.1947 0.5323 0.085 Uiso 1 1 calc R
C13 C 0.3484(3) 0.21420(11) 0.6032(3) 0.0518(12) Uani 1 1 d .
C14 C 0.2473(3) 0.21122(11) 0.6015(3) 0.0653(13) Uani 1 1 d .
H14 H 0.2238 0.2253 0.6456 0.078 Uiso 1 1 calc R
C15 C 0.1802(3) 0.18757(12) 0.5352(3) 0.0640(13) Uani 1 1 d .
H15 H 0.1113 0.1859 0.5362 0.077 Uiso 1 1 calc R
C16 C 0.4251(3) 0.23866(11) 0.6756(3) 0.0708(14) Uani 1 1 d .
H16A H 0.3879 0.2563 0.7065 0.085 Uiso 1 1 calc R
H16B H 0.4639 0.2551 0.6437 0.085 Uiso 1 1 calc R
C17 C 0.5000 0.21402(15) 0.7500 0.0642(18) Uani 1 2 d S
H17A H 0.4612 0.1970 0.7806 0.077 Uiso 0.50 1 calc PR
H17B H 0.5388 0.1970 0.7194 0.077 Uiso 0.50 1 calc PR
Co1 Co 0.09862(3) 0.133124(13) 0.36507(3) 0.03561(15) Uani 1 1 d .
N1 N 0.2059(2) 0.16716(9) 0.4707(2) 0.0455(9) Uani 1 1 d .
O3 O -0.01868(15) 0.16893(6) 0.36992(16) 0.0450(7) Uani 1 1 d .
O4 O -0.14448(16) 0.16540(7) 0.23189(17) 0.0451(7) Uani 1 1 d .
O5 O 0.0000 0.09962(8) 0.2500 0.0390(9) Uani 1 2 d S
H5A H -0.0375 0.0849 0.2717 0.047 Uiso 1 1 d R
S2 S -0.12846(7) 0.21752(3) 0.46751(8) 0.0660(4) 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
N2' N2 C22' 87(9) 2_556 2_556
N2' N2 C18 79(8) 2_556 .
C22' N2 C18 121.1(13) 2_556 .
N2' N2 C22 99(8) 2_556 .
C22' N2 C22 16.1(13) 2_556 .
C18 N2 C22 113.4(11) . .
N2' N2 C18' 60(7) 2_556 2_556
C22' N2 C18' 106.0(15) 2_556 2_556
C18 N2 C18' 21.6(9) . 2_556
C22 N2 C18' 103.2(12) . 2_556
N2' N2 Co1 88(7) 2_556 2_556
C22' N2 Co1 120.1(13) 2_556 2_556
C18 N2 Co1 116.2(10) . 2_556
C22 N2 Co1 130.4(10) . 2_556
C18' N2 Co1 122.4(14) 2_556 2_556
C18' C18 N2' 82(3) 2_556 2_556
C18' C18 N2 91(3) 2_556 .
N2' C18 N2 10.5(18) 2_556 .
C18' C18 C19 65(3) 2_556 .
N2' C18 C19 122.7(14) 2_556 .
N2 C18 C19 123.4(10) . .
C18' C18 C19' 45(2) 2_556 2_556
N2' C18 C19' 104.8(14) 2_556 2_556
N2 C18 C19' 108.4(10) . 2_556
C19 C18 C19' 21.9(7) . 2_556
C18' C18 H18A 116.7 2_556 .
N2' C18 H18A 117.7 2_556 .
N2 C18 H18A 118.0 . .
C19 C18 H18A 118.6 . .
C19' C18 H18A 130.7 2_556 .
C19' C19 C18' 86(2) 2_556 2_556
C19' C19 C20 48(2) 2_556 .
C18' C19 C20 112.6(13) 2_556 .
C19' C19 C18 107(2) 2_556 .
C18' C19 C18 22.9(10) 2_556 .
C20 C19 C18 121.9(9) . .
C19' C19 C20' 38.5(17) 2_556 2_556
C18' C19 C20' 101.1(12) 2_556 2_556
C20 C19 C20' 12.4(9) . 2_556
C18 C19 C20' 113.0(9) . 2_556
C19' C19 H19A 111.7 2_556 .
C18' C19 H19A 126.5 2_556 .
C20 C19 H19A 116.1 . .
C18 C19 H19A 122.1 . .
C20' C19 H19A 124.2 2_556 .
C20' C20 C19' 110(4) 2_556 2_556
C20' C20 C21 47(3) 2_556 .
C19' C20 C21 112.3(16) 2_556 .
C20' C20 C19 134(3) 2_556 .
C19' C20 C19 28.2(10) 2_556 .
C21 C20 C19 115.2(10) . .
C20' C20 C23 93(3) 2_556 .
C19' C20 C23 120.3(17) 2_556 .
C21 C20 C23 123.0(9) . .
C19 C20 C23 121.4(9) . .
C20' C20 C23' 66(2) 2_556 2_556
C19' C20 C23' 134.3(19) 2_556 2_556
C21 C20 C23' 97.2(9) . 2_556
C19 C20 C23' 147.3(11) . 2_556
C23 C20 C23' 28.2(6) . 2_556
C20' C20 C21' 37(2) 2_556 2_556
C19' C20 C21' 106.7(16) 2_556 2_556
C21 C20 C21' 12.4(11) . 2_556
C19 C20 C21' 115.9(11) . 2_556
C23 C20 C21' 122.3(10) . 2_556
C23' C20 C21' 94.6(9) 2_556 2_556
C21' C21 C20' 114(4) 2_556 2_556
C21' C21 C20 134(4) 2_556 .
C20' C21 C20 21.7(12) 2_556 .
C21' C21 C22 70(3) 2_556 .
C20' C21 C22 131.7(17) 2_556 .
C20 C21 C22 122.1(10) . .
C21' C21 C22' 59(2) 2_556 2_556
C20' C21 C22' 127(2) 2_556 2_556
C20 C21 C22' 123.0(14) . 2_556
C22 C21 C22' 12.4(14) . 2_556
C21' C21 C19' 117(4) 2_556 2_556
C20' C21 C19' 37.9(10) 2_556 2_556
C20 C21 C19' 29.1(8) . 2_556
C22 C21 C19' 95.4(10) . 2_556
C22' C21 C19' 94.3(12) 2_556 2_556
C21' C21 H21A 67.3 2_556 .
C20' C21 H21A 107.0 2_556 .
C20 C21 H21A 120.6 . .
C22 C21 H21A 117.3 . .
C22' C21 H21A 114.5 2_556 .
C19' C21 H21A 144.7 2_556 .
C22' C22 C21' 97(5) 2_556 2_556
C22' C22 N2 81(5) 2_556 .
C21' C22 N2 134.2(15) 2_556 .
C22' C22 C21 116(5) 2_556 .
C21' C22 C21 21.5(9) 2_556 .
N2 C22 C21 123.4(11) . .
C22' C22 N2' 73(5) 2_556 2_556
C21' C22 N2' 127(2) 2_556 2_556
N2 C22 N2' 9.9(17) . 2_556
C21 C22 N2' 120.3(14) . 2_556
C22' C22 H22A 67.6 2_556 .
C21' C22 H22A 106.7 2_556 .
N2 C22 H22A 114.0 . .
C21 C22 H22A 122.3 . .
N2' C22 H22A 115.5 2_556 .
C23' C23 C24 83.6(18) 2_556 2_556
C23' C23 C24 114(2) 2_556 .
C24 C23 C24 31.0(10) 2_556 .
C23' C23 C20 87.5(15) 2_556 .
C24 C23 C20 103.8(10) 2_556 .
C24 C23 C20 108.6(8) . .
C23' C23 C20' 69.2(13) 2_556 2_556
C24 C23 C20' 104.8(10) 2_556 2_556
C24 C23 C20' 119.2(11) . 2_556
C20 C23 C20' 18.7(8) . 2_556
C23' C23 H23A 125.3 2_556 .
C24 C23 H23A 134.7 2_556 .
C24 C23 H23A 107.9 . .
C20 C23 H23A 110.7 . .
C20' C23 H23A 117.3 2_556 .
C23' C23 H23B 23.5 2_556 .
C24 C23 H23B 85.0 2_556 .
C24 C23 H23B 110.9 . .
C20 C23 H23B 110.0 . .
C20' C23 H23B 91.3 2_556 .
H23A C23 H23B 108.7 . .
C24 C24 C23 80.3(17) 2_556 2_556
C24 C24 C23 68.7(15) 2_556 .
C23 C24 C23 108.9(10) 2_556 .
C24 C24 C23' 110.6(18) 2_556 .
C23 C24 C23' 30.7(7) 2_556 .
C23 C24 C23' 115.1(6) . .
C24 C24 C23' 47.5(12) 2_556 2_556
C23 C24 C23' 97.6(7) 2_556 2_556
C23 C24 C23' 21.6(7) . 2_556
C23' C24 C23' 114.5(8) . 2_556
C24 C24 H24A 41.3 2_556 .
C23 C24 H24A 82.0 2_556 .
C23 C24 H24A 106.9 . .
C23' C24 H24A 107.8 . .
C23' C24 H24A 87.3 2_556 .
C24 C24 H24B 135.7 2_556 .
C23 C24 H24B 135.4 2_556 .
C23 C24 H24B 109.1 . .
C23' C24 H24B 109.7 . .
C23' C24 H24B 125.5 2_556 .
H24A C24 H24B 108.0 . .
N2 N2' C18 91(8) 2_556 2_556
N2 N2' C18' 110(8) 2_556 .
C18 N2' C18' 23.1(9) 2_556 .
N2 N2' C22' 83(8) 2_556 .
C18 N2' C22' 122.3(15) 2_556 .
C18' N2' C22' 111.5(11) . .
N2 N2' C22 71(8) 2_556 2_556
C18 N2' C22 111.1(18) 2_556 2_556
C18' N2' C22 105.5(13) . 2_556
C22' N2' C22 15.5(13) . 2_556
N2 N2' Co1 85(7) 2_556 .
C18 N2' Co1 117.2(14) 2_556 .
C18' N2' Co1 128.4(11) . .
C22' N2' Co1 119.3(10) . .
C22 N2' Co1 125.9(13) 2_556 .
C18 C18' C19 93(3) 2_556 2_556
C18 C18' N2' 75(3) 2_556 .
C19 C18' N2' 131.5(14) 2_556 .
C18 C18' C19' 119(3) 2_556 .
C19 C18' C19' 28.8(7) 2_556 .
N2' C18' C19' 124.1(11) . .
C18 C18' N2 68(3) 2_556 2_556
C19 C18' N2 125(2) 2_556 2_556
N2' C18' N2 9.1(17) . 2_556
C19' C18' N2 122.6(14) . 2_556
C18 C18' H18B 71.4 2_556 .
C19 C18' H18B 105.3 2_556 .
N2' C18' H18B 114.1 . .
C19' C18' H18B 121.6 . .
N2 C18' H18B 114.5 2_556 .
C19 C19' C20 104(3) 2_556 2_556
C19 C19' C20' 123(2) 2_556 .
C20 C19' C20' 22.2(12) 2_556 .
C19 C19' C18' 66(2) 2_556 .
C20 C19' C18' 128.5(16) 2_556 .
C20' C19' C18' 122.6(11) . .
C19 C19' C18 51.2(16) 2_556 2_556
C20 C19' C18 120.5(18) 2_556 2_556
C20' C19' C18 121.6(13) . 2_556
C18' C19' C18 16.0(10) . 2_556
C19 C19' C21 109(2) 2_556 2_556
C20 C19' C21 38.6(10) 2_556 2_556
C20' C19' C21 29.1(8) . 2_556
C18' C19' C21 94.2(10) . 2_556
C18 C19' C21 92.6(10) 2_556 2_556
C19 C19' H19B 80.3 2_556 .
C20 C19' H19B 109.0 2_556 .
C20' C19' H19B 119.8 . .
C18' C19' H19B 117.7 . .
C18 C19' H19B 115.7 2_556 .
C21 C19' H19B 147.2 2_556 .
C20 C20' C21 112(4) 2_556 2_556
C20 C20' C19' 48(3) 2_556 .
C21 C20' C19' 113.0(16) 2_556 .
C20 C20' C21' 130(3) 2_556 .
C21 C20' C21' 20.3(14) 2_556 .
C19' C20' C21' 116.2(10) . .
C20 C20' C23' 96(2) 2_556 .
C21 C20' C23' 121.5(16) 2_556 .
C19' C20' C23' 123.2(9) . .
C21' C20' C23' 120.3(9) . .
C20 C20' C23 68(2) 2_556 2_556
C21 C20' C23 137.3(19) 2_556 2_556
C19' C20' C23 97.5(10) . 2_556
C21' C20' C23 145.3(11) . 2_556
C23' C20' C23 28.8(6) . 2_556
C20 C20' C19 34(2) 2_556 2_556
C21 C20' C19 104.9(15) 2_556 2_556
C19' C20' C19 18.2(8) . 2_556
C21' C20' C19 114.3(10) . 2_556
C23' C20' C19 123.5(9) . 2_556
C23 C20' C19 95.0(8) 2_556 2_556
C21 C21' C22 89(3) 2_556 2_556
C21 C21' C20' 45(3) 2_556 .
C22 C21' C20' 114.9(14) 2_556 .
C21 C21' C22' 103(3) 2_556 .
C22 C21' C22' 15.6(14) 2_556 .
C20' C21' C22' 120.2(10) . .
C21 C21' C20 34(3) 2_556 2_556
C22 C21' C20 103.0(14) 2_556 2_556
C20' C21' C20 13.7(9) . 2_556
C22' C21' C20 110.5(10) . 2_556
C21 C21' H21B 117.1 2_556 .
C22 C21' H21B 125.1 2_556 .
C20' C21' H21B 117.4 . .
C22' C21' H21B 122.4 . .
C20 C21' H21B 126.1 2_556 .
C22 C22' N2 83(5) 2_556 2_556
C22 C22' N2' 91(5) 2_556 .
N2 C22' N2' 10.4(18) 2_556 .
C22 C22' C21' 68(5) 2_556 .
N2 C22' C21' 126.2(13) 2_556 .
N2' C22' C21' 124.5(10) . .
C22 C22' C21 52(4) 2_556 2_556
N2 C22' C21 110.6(15) 2_556 2_556
N2' C22' C21 111.2(12) . 2_556
C21' C22' C21 18.2(9) . 2_556
C22 C22' H22B 112.4 2_556 .
N2 C22' H22B 114.3 2_556 .
N2' C22' H22B 117.1 . .
C21' C22' H22B 118.4 . .
C21 C22' H22B 129.8 2_556 .
C23 C23' C20' 82.0(15) 2_556 .
C23 C23' C24 65.7(17) 2_556 .
C20' C23' C24 103.3(8) . .
C23 C23' C20 64.3(13) 2_556 2_556
C20' C23' C20 18.1(7) . 2_556
C24 C23' C20 91.4(11) . 2_556
C23 C23' C24 44.2(14) 2_556 2_556
C20' C23' C24 100.2(8) . 2_556
C24 C23' C24 22.0(8) . 2_556
C20 C23' C24 84.1(7) 2_556 2_556
C23 C23' H23C 164.8 2_556 .
C20' C23' H23C 113.1 . .
C24 C23' H23C 110.1 . .
C20 C23' H23C 130.8 2_556 .
C24 C23' H23C 129.5 2_556 .
C23 C23' H23D 61.8 2_556 .
C20' C23' H23D 109.5 . .
C24 C23' H23D 111.4 . .
C20 C23' H23D 102.2 2_556 .
C24 C23' H23D 92.7 2_556 .
H23C C23' H23D 109.3 . .
S1' S1 C4 74(4) 5_656 .
S1' S1 C1 84(5) 5_656 .
C4 S1 C1 91.6(7) . .
S1' S1 C1' 58(4) 5_656 5_656
C4 S1 C1' 87.8(9) . 5_656
C1 S1 C1' 26.2(7) . 5_656
S1' S1 C4' 55(4) 5_656 5_656
C4 S1 C4' 19.7(8) . 5_656
C1 S1 C4' 93.6(8) . 5_656
C1' S1 C4' 81.4(9) 5_656 5_656
C1' C1 C2 81.8(18) 5_656 .
C1' C1 C1' 101.6(17) 5_656 .
C2 C1 C1' 128.3(8) . .
C1' C1 C1 69.9(16) 5_656 5_656
C2 C1 C1 121.2(14) . 5_656
C1' C1 C1 31.8(9) . 5_656
C1' C1 S1 87.3(19) 5_656 .
C2 C1 S1 111.1(8) . .
C1' C1 S1 120.5(7) . .
C1 C1 S1 117.5(13) 5_656 .
C1' C1 S1' 74(2) 5_656 5_656
C2 C1 S1' 106.7(11) . 5_656
C1' C1 S1' 124.1(9) . 5_656
C1 C1 S1' 113.2(16) 5_656 5_656
S1 C1 S1' 13.0(12) . 5_656
C1' C1 C2' 43.0(14) 5_656 5_656
C2 C1 C2' 38.8(7) . 5_656
C1' C1 C2' 125.1(8) . 5_656
C1 C1 C2' 99.2(12) 5_656 5_656
S1 C1 C2' 101.2(8) . 5_656
S1' C1 C2' 90.3(10) 5_656 5_656
C2' C2 C1 93.5(12) 5_656 .
C2' C2 C3 81.3(11) 5_656 .
C1 C2 C3 113.2(9) . .
C2' C2 C1' 59.9(8) 5_656 5_656
C1 C2 C1' 33.6(10) . 5_656
C3 C2 C1' 106.3(10) . 5_656
C2' C2 C3' 48.1(7) 5_656 5_656
C1 C2 C3' 108.7(9) . 5_656
C3 C2 C3' 33.3(7) . 5_656
C1' C2 C3' 85.6(8) 5_656 5_656
C2' C2 H2A 96.9 5_656 .
C1 C2 H2A 123.4 . .
C3 C2 H2A 123.3 . .
C1' C2 H2A 121.6 5_656 .
C3' C2 H2A 119.2 5_656 .
C3' C3 C4 86.6(14) 5_656 .
C3' C3 C2 99.3(12) 5_656 .
C4 C3 C2 111.9(9) . .
C3' C3 C4' 61.1(10) 5_656 5_656
C4 C3 C4' 25.5(11) . 5_656
C2 C3 C4' 114.5(10) . 5_656
C3' C3 C2' 57.0(9) 5_656 5_656
C4 C3 C2' 106.8(10) . 5_656
C2 C3 C2' 42.3(7) . 5_656
C4' C3 C2' 91.9(10) 5_656 5_656
C3' C3 H3A 83.7 5_656 .
C4 C3 H3A 123.0 . .
C2 C3 H3A 125.0 . .
C4' C3 H3A 114.5 5_656 .
C2' C3 H3A 113.7 5_656 .
C4' C4 C3 91(2) 5_656 .
C4' C4 C5 79(2) 5_656 .
C3 C4 C5 128.4(15) . .
C4' C4 C5' 70(2) 5_656 5_656
C3 C4 C5' 127.5(16) . 5_656
C5 C4 C5' 9.3(12) . 5_656
C4' C4 S1' 85(2) 5_656 5_656
C3 C4 S1' 109.5(11) . 5_656
C5 C4 S1' 119.5(15) . 5_656
C5' C4 S1' 116.3(16) 5_656 5_656
C4' C4 C3' 52(2) 5_656 5_656
C3 C4 C3' 39.2(8) . 5_656
C5 C4 C3' 112.6(13) . 5_656
C5' C4 C3' 106.0(14) 5_656 5_656
S1' C4 C3' 100.5(11) 5_656 5_656
C4' C4 S1 98(3) 5_656 .
C3 C4 S1 112.0(8) . .
C5 C4 S1 119.4(14) . .
C5' C4 S1 118.4(15) 5_656 .
S1' C4 S1 13.1(13) 5_656 .
C3' C4 S1 110.9(10) 5_656 .
C5' C5 O1' 77(10) 5_656 5_656
C5' C5 O2 84(10) 5_656 .
O1' C5 O2 128(2) 5_656 .
C5' C5 O1 69(10) 5_656 .
O1' C5 O1 8(3) 5_656 .
O2 C5 O1 123(3) . .
C5' C5 O2' 58(10) 5_656 5_656
O1' C5 O2' 116(2) 5_656 5_656
O2 C5 O2' 25.8(11) . 5_656
O1 C5 O2' 109(3) . 5_656
C5' C5 C4 125(9) 5_656 .
O1' C5 C4 115(2) 5_656 .
O2 C5 C4 115.9(19) . .
O1 C5 C4 121(3) . .
O2' C5 C4 127(2) 5_656 .
C5' C5 C4' 99(9) 5_656 5_656
O1' C5 C4' 115(2) 5_656 5_656
O2 C5 C4' 115(2) . 5_656
O1 C5 C4' 118(3) . 5_656
O2' C5 C4' 115(2) 5_656 5_656
C4 C5 C4' 26.1(11) . 5_656
O1' O1 C5' 68(10) 5_656 5_656
O1' O1 C5 55(10) 5_656 .
C5' O1 C5 13.7(15) 5_656 .
O1' O1 Co1 124(10) 5_656 .
C5' O1 Co1 130(2) 5_656 .
C5 O1 Co1 132(2) . .
O2' O2 C5 82(3) 5_656 .
O2' O2 C5' 68(3) 5_656 5_656
C5 O2 C5' 14.1(15) . 5_656
S1 S1' C4 93(5) 5_656 5_656
S1 S1' C1' 111(5) 5_656 .
C4 S1' C1' 96.0(9) 5_656 .
S1 S1' C4' 114(5) 5_656 .
C4 S1' C4' 22.2(9) 5_656 .
C1' S1' C4' 92.4(7) . .
S1 S1' C1 83(5) 5_656 5_656
C4 S1' C1 93.7(12) 5_656 5_656
C1' S1' C1 28.0(8) . 5_656
C4' S1' C1 100.7(10) . 5_656
C1 C1' C2' 112(2) 5_656 .
C1 C1' C1 78.3(17) 5_656 .
C2' C1' C1 131.1(8) . .
C1 C1' C2 64.6(15) 5_656 5_656
C2' C1' C2 47.5(8) . 5_656
C1 C1' C2 116.9(9) . 5_656
C1 C1' S1' 77(2) 5_656 .
C2' C1' S1' 110.9(8) . .
C1 C1' S1' 118.0(8) . .
C2 C1' S1' 102.0(9) 5_656 .
C1 C1' C1' 52.1(13) 5_656 5_656
C2' C1' C1' 134.3(14) . 5_656
C1 C1' C1' 26.2(7) . 5_656
C2 C1' C1' 99.8(11) 5_656 5_656
S1' C1' C1' 106.3(12) . 5_656
C1 C1' S1 66.4(17) 5_656 5_656
C2' C1' S1 115.7(10) . 5_656
C1 C1' S1 112.1(9) . 5_656
C2 C1' S1 97.8(11) 5_656 5_656
S1' C1' S1 11.2(12) . 5_656
C1' C1' S1 97.1(12) 5_656 5_656
C2 C2' C1' 72.6(12) 5_656 .
C2 C2' C3' 95.0(10) 5_656 .
C1' C2' C3' 114.1(9) . .
C2 C2' C3 56.3(8) 5_656 5_656
C1' C2' C3 99.4(9) . 5_656
C3' C2' C3 38.6(6) . 5_656
C2 C2' C1 47.7(8) 5_656 5_656
C1' C2' C1 24.9(9) . 5_656
C3' C2' C1 109.7(9) . 5_656
C3 C2' C1 82.4(8) 5_656 5_656
C2 C2' H2'A 101.5 5_656 .
C1' C2' H2'A 122.2 . .
C3' C2' H2'A 123.7 . .
C3 C2' H2'A 125.4 5_656 .
C1 C2' H2'A 121.2 5_656 .
C3 C3' C4' 76.2(13) 5_656 .
C3 C3' C2' 84.3(11) 5_656 .
C4' C3' C2' 111.5(8) . .
C3 C3' C4 54.2(10) 5_656 5_656
C4' C3' C4 22.0(10) . 5_656
C2' C3' C4 104.6(10) . 5_656
C3 C3' C2 47.4(8) 5_656 5_656
C4' C3' C2 96.7(9) . 5_656
C2' C3' C2 36.9(6) . 5_656
C4 C3' C2 79.9(8) 5_656 5_656
C3 C3' H3'A 108.3 5_656 .
C4' C3' H3'A 124.6 . .
C2' C3' H3'A 123.9 . .
C4 C3' H3'A 127.5 5_656 .
C2 C3' H3'A 127.7 5_656 .
C4 C4' C3' 106(2) 5_656 .
C4 C4' C5 75(2) 5_656 5_656
C3' C4' C5 133.0(17) . 5_656
C4 C4' C3 64(2) 5_656 5_656
C3' C4' C3 42.7(8) . 5_656
C5 C4' C3 115.7(16) 5_656 5_656
C4 C4' C5' 87(2) 5_656 .
C3' C4' C5' 131.1(13) . .
C5 C4' C5' 11.9(12) 5_656 .
C3 C4' C5' 123.7(12) 5_656 .
C4 C4' S1' 73(2) 5_656 .
C3' C4' S1' 111.1(8) . .
C5 C4' S1' 113.8(16) 5_656 .
C3 C4' S1' 98.9(10) 5_656 .
C5' C4' S1' 117.8(13) . .
C4 C4' S1 62(2) 5_656 5_656
C3' C4' S1 115.3(10) . 5_656
C5 C4' S1 106.8(16) 5_656 5_656
C3 C4' S1 95.6(11) 5_656 5_656
C5' C4' S1 112.5(13) . 5_656
S1' C4' S1 10.7(12) . 5_656
C5 C5' O1' 88(10) 5_656 .
C5 C5' O2' 109(10) 5_656 .
O1' C5' O2' 131(3) . .
C5 C5' O1 97(10) 5_656 5_656
O1' C5' O1 10(3) . 5_656
O2' C5' O1 125(2) . 5_656
C5 C5' O2 82(10) 5_656 5_656
O1' C5' O2 130(3) . 5_656
O2' C5' O2 27.0(13) . 5_656
O1 C5' O2 129(2) 5_656 5_656
C5 C5' C4' 69(9) 5_656 .
O1' C5' C4' 111(3) . .
O2' C5' C4' 117.9(18) . .
O1 C5' C4' 117(2) 5_656 .
O2 C5' C4' 110(2) 5_656 .
C5 C5' C4 46(8) 5_656 5_656
O1' C5' C4 103(3) . 5_656
O2' C5' C4 122(2) . 5_656
O1 C5' C4 112(2) 5_656 5_656
O2 C5' C4 103.3(18) 5_656 5_656
C4' C5' C4 23.4(10) . 5_656
O1 O1' C5' 102(10) 5_656 .
O1 O1' C5 117(10) 5_656 5_656
C5' O1' C5 15.1(16) . 5_656
O1 O1' Co1 52(10) 5_656 5_656
C5' O1' Co1 125(3) . 5_656
C5 O1' Co1 129(2) 5_656 5_656
O2 O2' C5' 85(4) 5_656 .
O2 O2' C5 72(3) 5_656 5_656
C5' O2' C5 12.9(15) . 5_656
C7 C6 C6 129.2(5) . 7_456
C7 C6 S2 110.1(3) . .
C6 C6 S2 120.7(4) 7_456 .
C6 C7 C8 114.1(4) . .
C6 C7 H7 123.0 . .
C8 C7 H7 123.0 . .
C9 C8 C7 112.9(4) . .
C9 C8 H8 123.5 . .
C7 C8 H8 123.5 . .
C8 C9 C10 128.8(4) . .
C8 C9 S2 110.0(3) . .
C10 C9 S2 121.2(3) . .
O4 C10 O3 127.8(4) . .
O4 C10 C9 117.0(3) . .
O3 C10 C9 115.2(3) . .
N1 C11 C12 122.7(4) . .
N1 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C13 C12 C11 121.8(4) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C14 115.3(4) . .
C12 C13 C16 122.8(4) . .
C14 C13 C16 121.9(4) . .
C13 C14 C15 119.9(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
N1 C15 C14 124.3(4) . .
N1 C15 H15 117.9 . .
C14 C15 H15 117.9 . .
C13 C16 C17 112.4(3) . .
C13 C16 H16A 109.1 . .
C17 C16 H16A 109.1 . .
C13 C16 H16B 109.1 . .
C17 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
C16 C17 C16 112.3(4) 2_656 .
C16 C17 H17A 109.1 2_656 .
C16 C17 H17A 109.1 . .
C16 C17 H17B 109.1 2_656 .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
O1 Co1 O3 176.4(9) . .
O1 Co1 O4 86.2(9) . 2
O3 Co1 O4 96.61(9) . 2
O1 Co1 O1' 4.8(15) . 5_656
O3 Co1 O1' 172.4(7) . 5_656
O4 Co1 O1' 90.9(7) 2 5_656
O1 Co1 N1 87.1(9) . .
O3 Co1 N1 90.92(10) . .
O4 Co1 N1 86.45(11) 2 .
O1' Co1 N1 88.3(8) 5_656 .
O1 Co1 O5 89.9(9) . .
O3 Co1 O5 92.35(8) . .
O4 Co1 O5 88.65(8) 2 .
O1' Co1 O5 89.0(9) 5_656 .
N1 Co1 O5 174.39(9) . .
O1 Co1 N2 91.1(10) . 2_556
O3 Co1 N2 86.0(5) . 2_556
O4 Co1 N2 176.4(5) 2 2_556
O1' Co1 N2 86.5(9) 5_656 2_556
N1 Co1 N2 90.9(5) . 2_556
O5 Co1 N2 93.8(5) . 2_556
O1 Co1 N2' 86.4(10) . .
O3 Co1 N2' 90.8(5) . .
O4 Co1 N2' 172.4(5) 2 .
O1' Co1 N2' 81.7(9) 5_656 .
N1 Co1 N2' 95.1(6) . .
O5 Co1 N2' 89.4(6) . .
N2 Co1 N2' 6.5(11) 2_556 .
C15 N1 C11 116.0(3) . .
C15 N1 Co1 123.3(3) . .
C11 N1 Co1 120.6(3) . .
C10 O3 Co1 134.4(2) . .
C10 O4 Co1 137.5(2) . 2
Co1 O5 Co1 115.86(13) . 2
Co1 O5 H5A 108.3 . .
Co1 O5 H5A 108.3 2 .
C6 S2 C9 92.95(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 N2' 0.25(4) 2_556
N2 C22' 1.34(3) 2_556
N2 C18 1.344(10) .
N2 C22 1.352(11) .
N2 C18' 1.45(3) 2_556
N2 Co1 2.171(16) 2_556
C18 C18' 0.54(2) 2_556
C18 N2' 1.32(3) 2_556
C18 C19 1.378(10) .
C18 C19' 1.69(2) 2_556
C18 H18A 0.9600 .
C19 C19' 0.660(16) 2_556
C19 C18' 1.25(2) 2_556
C19 C20 1.357(10) .
C19 H19A 0.9602 .
C20 C20' 0.53(2) 2_556
C20 C19' 1.04(2) 2_556
C20 C21 1.328(11) .
C20 C23 1.521(11) .
C20 C23' 1.69(2) 2_556
C21 C21' 0.51(2) 2_556
C21 C20' 1.04(2) 2_556
C21 C22 1.383(11) .
C21 C22' 1.58(2) 2_556
C21 H21A 0.9601 .
C22 C22' 0.38(3) 2_556
C22 C21' 1.30(3) 2_556
C22 N2' 1.41(4) 2_556
C22 H22A 0.9599 .
C23 C23' 0.796(16) 2_556
C23 C24 1.42(2) 2_556
C23 C24 1.505(11) .
C23 C20' 1.640(19) 2_556
C23 H23A 0.9600 .
C23 H23B 0.9599 .
C24 C24 0.79(2) 2_556
C24 C23 1.42(2) 2_556
C24 C23' 1.551(11) .
C24 H24A 0.9599 .
C24 H24B 0.9600 .
N2' N2 0.25(4) 2_556
N2' C18 1.32(3) 2_556
N2' C18' 1.349(11) .
N2' C22' 1.352(11) .
N2' C22 1.41(4) 2_556
N2' Co1 2.177(16) .
C18' C18 0.54(2) 2_556
C18' C19 1.25(2) 2_556
C18' C19' 1.364(11) .
C18' N2 1.45(3) 2_556
C18' H18B 0.9601 .
C19' C19 0.660(16) 2_556
C19' C20 1.04(2) 2_556
C19' C20' 1.314(11) .
C19' C18 1.69(2) 2_556
C19' H19B 0.9601 .
C20' C20 0.53(2) 2_556
C20' C21 1.04(2) 2_556
C20' C21' 1.332(10) .
C20' C23' 1.548(11) .
C20' C23 1.640(19) 2_556
C21' C21 0.51(2) 2_556
C21' C22 1.30(3) 2_556
C21' C22' 1.392(10) .
C21' H21B 0.9601 .
C22' C22 0.38(3) 2_556
C22' N2 1.34(3) 2_556
C22' C21 1.58(2) 2_556
C22' H22B 0.9600 .
C23' C23 0.796(16) 2_556
C23' C20 1.69(2) 2_556
C23' H23C 0.9600 .
C23' H23D 0.9600 .
S1 S1' 0.39(4) 5_656
S1 C4 1.703(11) .
S1 C1 1.712(10) .
S1 C1' 1.87(3) 5_656
S1 C4' 1.90(3) 5_656
C1 C1' 0.83(2) 5_656
C1 C2 1.347(10) .
C1 C1' 1.475(9) .
C1 C1 1.54(2) 5_656
C1 S1' 1.72(3) 5_656
C2 C2' 1.142(15) 5_656
C2 C3 1.412(10) .
C2 C1' 1.48(2) 5_656
C2 H2A 0.9600 .
C3 C3' 1.052(16) 5_656
C3 C4 1.351(11) .
C3 C4' 1.51(2) 5_656
C3 C2' 1.677(16) 5_656
C3 H3A 0.9600 .
C4 C4' 0.65(3) 5_656
C4 C5 1.43(3) .
C4 C5' 1.63(3) 5_656
C4 S1' 1.64(3) 5_656
C4 C3' 1.66(2) 5_656
C5 C5' 0.32(3) 5_656
C5 O1' 1.23(3) 5_656
C5 O2 1.30(3) .
C5 O1 1.34(5) .
C5 O2' 1.35(4) 5_656
C5 C4' 1.45(3) 5_656
O1 O1' 0.21(6) 5_656
O1 C5' 1.26(3) 5_656
O1 Co1 2.01(3) .
O2 O2' 0.59(2) 5_656
O2 C5' 1.30(4) 5_656
S1' S1 0.39(4) 5_656
S1' C4 1.64(3) 5_656
S1' C1' 1.695(11) .
S1' C4' 1.712(11) .
S1' C1 1.72(3) 5_656
C1' C1 0.83(2) 5_656
C1' C2' 1.339(10) .
C1' C2 1.48(2) 5_656
C1' S1 1.87(3) 5_656
C2' C2 1.142(15) 5_656
C2' C3' 1.414(9) .
C2' C3 1.677(16) 5_656
C2' H2'A 0.9601 .
C3' C3 1.052(16) 5_656
C3' C4' 1.358(10) .
C3' C4 1.66(2) 5_656
C3' H3'A 0.9600 .
C4' C4 0.65(3) 5_656
C4' C5 1.45(3) 5_656
C4' C3 1.51(2) 5_656
C4' C5' 1.53(2) .
C4' S1 1.90(3) 5_656
C5' C5 0.32(3) 5_656
C5' O1' 1.20(5) .
C5' O2' 1.22(3) .
C5' O1 1.26(3) 5_656
C5' O2 1.30(4) 5_656
C5' C4 1.63(3) 5_656
O1' O1 0.21(6) 5_656
O1' C5 1.23(3) 5_656
O1' Co1 2.13(3) 5_656
O2' O2 0.59(2) 5_656
O2' C5 1.35(4) 5_656
C6 C7 1.366(5) .
C6 C6 1.448(7) 7_456
C6 S2 1.716(4) .
C7 C8 1.400(5) .
C7 H7 0.9500 .
C8 C9 1.377(4) .
C8 H8 0.9500 .
C9 C10 1.464(4) .
C9 S2 1.724(4) .
C10 O4 1.237(4) .
C10 O3 1.267(4) .
C11 N1 1.329(4) .
C11 C12 1.380(5) .
C11 H11 0.9500 .
C12 C13 1.369(5) .
C12 H12 0.9500 .
C13 C14 1.379(5) .
C13 C16 1.510(4) .
C14 C15 1.387(4) .
C14 H14 0.9500 .
C15 N1 1.323(4) .
C15 H15 0.9500 .
C16 C17 1.516(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C16 1.516(4) 2_656
C17 H17A 0.9900 .
C17 H17B 0.9900 .
Co1 O3 2.039(2) .
Co1 O4 2.067(2) 2
Co1 O1' 2.13(3) 5_656
Co1 N1 2.141(3) .
Co1 O5 2.1614(15) .
Co1 N2 2.171(16) 2_556
O4 Co1 2.067(2) 2
O5 Co1 2.1615(15) 2
O5 H5A 0.8499 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.036 0.250 0.709 1200 314 ' '
2 -0.055 0.750 0.180 1200 314 ' '
