#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/22/8102287.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_8102287
loop_
_publ_author_name
'Wen-Ying Zhang'
'Shuai Yuan'
_publ_section_title
;
 Crystal structure of bis(2,2'-bipyridine)(N-p-acetamidobenzenesulfonyl
 glycinato)-cobalt (II) perchlorate monohydrate,
 [Co(C10H8N2)2(C10H10N2O5S)]ClO4 · H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              142
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C60 H56 Cl2 Co2 N12 O20 S2'
_chemical_formula_weight         1518.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.3700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6320(16)
_cell_length_b                   14.9020(17)
_cell_length_c                   16.2301(19)
_cell_measurement_reflns_used    6047
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.62
_cell_volume                     3163.4(6)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25847
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7172
_refine_ls_number_restraints     725
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0551
_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)+(0.0824P)²+2.9379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                5049
_reflns_number_total             7172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2270.cff
_cod_data_source_block           b
_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.

'_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 2.4.1 from
2010-06-29.

'_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 2.4.1 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      P2(1)/n
_cod_database_code               8102287
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.80695(9) 0.85599(11) 0.14006(7) 0.0826(4) Uani 0.610(5) 1 d PDU A 1
O7 O 0.8253(8) 0.8783(6) 0.0643(5) 0.133(3) Uani 0.610(5) 1 d PDU A 1
O8 O 0.7133(5) 0.8919(6) 0.1452(6) 0.116(3) Uani 0.610(5) 1 d PDU A 1
O9 O 0.8850(7) 0.8620(7) 0.2167(5) 0.104(3) Uani 0.610(5) 1 d PDU A 1
O10 O 0.7856(6) 0.7546(4) 0.1254(5) 0.133(3) Uani 0.610(5) 1 d PDU A 1
Cl1' Cl 0.80695(9) 0.85599(11) 0.14006(7) 0.0826(4) Uani 0.390(5) 1 d PDU A 2
O7' O 0.8400(10) 0.9549(6) 0.1458(7) 0.133(3) Uani 0.390(5) 1 d PDU A 2
O8' O 0.8500(8) 0.8262(10) 0.0765(7) 0.116(3) Uani 0.390(5) 1 d PDU A 2
O9' O 0.8667(12) 0.8268(11) 0.2225(7) 0.104(3) Uani 0.390(5) 1 d PDU A 2
O10' O 0.7044(7) 0.8582(10) 0.1353(12) 0.133(3) Uani 0.390(5) 1 d PDU A 2
Co1 Co 0.20234(3) 0.97980(3) 0.35921(3) 0.03857(15) Uani 1 1 d U . .
S1 S 0.39844(7) 0.85230(6) 0.37060(5) 0.0445(2) Uani 1 1 d U . .
O1 O 0.2285(3) 0.7849(4) -0.0673(2) 0.1164(16) Uani 1 1 d U . .
O2 O 0.46666(19) 0.92492(19) 0.40683(16) 0.0562(7) Uani 1 1 d U . .
O3 O 0.4275(2) 0.76316(19) 0.40322(18) 0.0624(7) Uani 1 1 d U . .
O4 O 0.09487(18) 0.90174(17) 0.36557(16) 0.0475(6) Uani 1 1 d U . .
O5 O 0.0598(2) 0.76523(19) 0.40134(19) 0.0624(7) Uani 1 1 d U . .
O6 O 0.0722(2) 0.5953(2) 0.4670(2) 0.0704(8) Uani 1 1 d DU . .
N1 N 0.2245(2) 1.0013(2) 0.48180(19) 0.0457(7) Uani 1 1 d U . .
N2 N 0.1002(2) 1.0752(2) 0.3483(2) 0.0499(7) Uani 1 1 d U . .
N3 N 0.3063(2) 1.06236(19) 0.34460(18) 0.0410(6) Uani 1 1 d U . .
N4 N 0.1733(2) 0.96770(19) 0.23608(18) 0.0420(6) Uani 1 1 d U . .
N5 N 0.3758(3) 0.8562(2) -0.00126(19) 0.0550(8) Uani 1 1 d U . .
H5 H 0.4271 0.8830 -0.0114 0.066 Uiso 1 1 calc R . .
N6 N 0.2876(2) 0.87231(19) 0.38062(18) 0.0422(6) Uani 1 1 d U . .
C1 C 0.2955(3) 0.9629(3) 0.5462(2) 0.0542(9) Uani 1 1 d U . .
H1 H 0.3461 0.9280 0.5336 0.065 Uiso 1 1 calc R . .
C2 C 0.2962(4) 0.9731(3) 0.6302(3) 0.0654(11) Uani 1 1 d U . .
H2 H 0.3462 0.9457 0.6740 0.079 Uiso 1 1 calc R . .
C3 C 0.2208(4) 1.0252(3) 0.6486(3) 0.0787(14) Uani 1 1 d U . .
H3 H 0.2195 1.0325 0.7052 0.094 Uiso 1 1 calc R . .
C4 C 0.1477(4) 1.0662(3) 0.5830(3) 0.0719(13) Uani 1 1 d U . .
H4 H 0.0970 1.1014 0.5948 0.086 Uiso 1 1 calc R . .
C5 C 0.1508(3) 1.0541(3) 0.4990(3) 0.0524(9) Uani 1 1 d U . .
C6 C 0.0805(3) 1.0948(2) 0.4237(3) 0.0526(9) Uani 1 1 d U . .
C7 C -0.0007(4) 1.1509(3) 0.4253(4) 0.0717(13) Uani 1 1 d U . .
H7 H -0.0148 1.1641 0.4768 0.086 Uiso 1 1 calc R . .
C8 C -0.0601(4) 1.1867(3) 0.3485(4) 0.0795(15) Uani 1 1 d U . .
H8 H -0.1155 1.2231 0.3483 0.095 Uiso 1 1 calc R . .
C9 C -0.0381(3) 1.1691(3) 0.2735(4) 0.0738(13) Uani 1 1 d U . .
H9 H -0.0763 1.1946 0.2222 0.089 Uiso 1 1 calc R . .
C10 C 0.0425(3) 1.1123(3) 0.2755(3) 0.0605(10) Uani 1 1 d U . .
H10 H 0.0574 1.0993 0.2243 0.073 Uiso 1 1 calc R . .
C11 C 0.3724(3) 1.1103(2) 0.4070(2) 0.0481(8) Uani 1 1 d U . .
H11 H 0.3677 1.1070 0.4630 0.058 Uiso 1 1 calc R . .
C12 C 0.4467(3) 1.1643(3) 0.3893(3) 0.0542(9) Uani 1 1 d U . .
H12 H 0.4905 1.1977 0.4328 0.065 Uiso 1 1 calc R . .
C13 C 0.4550(3) 1.1680(3) 0.3074(3) 0.0561(10) Uani 1 1 d U . .
H13 H 0.5052 1.2034 0.2951 0.067 Uiso 1 1 calc R . .
C14 C 0.3886(3) 1.1189(3) 0.2428(3) 0.0515(9) Uani 1 1 d U . .
H14 H 0.3943 1.1203 0.1870 0.062 Uiso 1 1 calc R . .
C15 C 0.3132(2) 1.0674(2) 0.2628(2) 0.0406(7) Uani 1 1 d U . .
C16 C 0.2351(3) 1.0160(2) 0.2004(2) 0.0417(7) Uani 1 1 d U . .
C17 C 0.2195(3) 1.0178(3) 0.1126(2) 0.0511(9) Uani 1 1 d U . .
H17 H 0.2619 1.0518 0.0889 0.061 Uiso 1 1 calc R . .
C18 C 0.1402(3) 0.9685(3) 0.0602(3) 0.0572(10) Uani 1 1 d U . .
H18 H 0.1290 0.9682 0.0010 0.069 Uiso 1 1 calc R . .
C19 C 0.0779(3) 0.9197(3) 0.0974(3) 0.0564(9) Uani 1 1 d U . .
H19 H 0.0239 0.8864 0.0634 0.068 Uiso 1 1 calc R . .
C20 C 0.0959(3) 0.9207(3) 0.1849(2) 0.0501(9) Uani 1 1 d U . .
H20 H 0.0534 0.8879 0.2094 0.060 Uiso 1 1 calc R . .
C21 C 0.3248(4) 0.8463(4) -0.1554(3) 0.0878(16) Uani 1 1 d U . .
H21A H 0.3429 0.7920 -0.1796 0.132 Uiso 1 1 calc R . .
H21B H 0.3799 0.8886 -0.1465 0.132 Uiso 1 1 calc R . .
H21C H 0.2643 0.8714 -0.1941 0.132 Uiso 1 1 calc R . .
C22 C 0.3048(4) 0.8255(4) -0.0708(3) 0.0708(12) Uani 1 1 d U . .
C23 C 0.3783(3) 0.8508(2) 0.0853(2) 0.0440(8) Uani 1 1 d U . .
C24 C 0.4558(3) 0.8980(3) 0.1442(2) 0.0488(8) Uani 1 1 d U . .
H24 H 0.5040 0.9297 0.1251 0.059 Uiso 1 1 calc R . .
C25 C 0.4616(3) 0.8980(2) 0.2304(2) 0.0462(8) Uani 1 1 d U . .
H25 H 0.5133 0.9298 0.2690 0.055 Uiso 1 1 calc R . .
C26 C 0.3908(3) 0.8508(2) 0.2596(2) 0.0402(7) Uani 1 1 d U . .
C27 C 0.3158(3) 0.8014(2) 0.2020(2) 0.0441(8) Uani 1 1 d U . .
H27 H 0.2693 0.7681 0.2219 0.053 Uiso 1 1 calc R . .
C28 C 0.3092(3) 0.8009(2) 0.1157(2) 0.0449(8) Uani 1 1 d U . .
H28 H 0.2587 0.7672 0.0777 0.054 Uiso 1 1 calc R . .
C29 C 0.2306(3) 0.7950(3) 0.3999(3) 0.0535(9) Uani 1 1 d U . .
H29A H 0.2614 0.7753 0.4585 0.064 Uiso 1 1 calc R . .
H29B H 0.2338 0.7456 0.3617 0.064 Uiso 1 1 calc R . .
C30 C 0.1209(3) 0.8207(2) 0.3886(2) 0.0456(8) Uani 1 1 d U . .
H1W H 0.0818 0.6480 0.4496 0.075 Uiso 1 1 d D . .
H2W H 0.1211 0.5897 0.5128 0.070 Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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
O7 Cl1 O9 120.1(6) . . ?
O7 Cl1 O8 111.1(6) . . ?
O9 Cl1 O8 113.6(6) . . ?
O7 Cl1 O10 100.1(5) . . ?
O9 Cl1 O10 105.3(5) . . ?
O8 Cl1 O10 104.2(5) . . ?
O4 Co1 N4 93.59(11) . . ?
O4 Co1 N3 175.87(11) . . ?
N4 Co1 N3 82.93(12) . . ?
O4 Co1 N6 85.25(11) . . ?
N4 Co1 N6 92.62(11) . . ?
N3 Co1 N6 97.10(12) . . ?
O4 Co1 N1 86.88(11) . . ?
N4 Co1 N1 175.09(12) . . ?
N3 Co1 N1 96.40(12) . . ?
N6 Co1 N1 92.28(12) . . ?
O4 Co1 N2 84.83(11) . . ?
N4 Co1 N2 92.34(13) . . ?
N3 Co1 N2 93.07(12) . . ?
N6 Co1 N2 169.17(12) . . ?
N1 Co1 N2 82.83(13) . . ?
O2 S1 O3 117.57(17) . . ?
O2 S1 N6 109.86(15) . . ?
O3 S1 N6 107.78(16) . . ?
O2 S1 C26 105.67(16) . . ?
O3 S1 C26 106.98(16) . . ?
N6 S1 C26 108.67(15) . . ?
C30 O4 Co1 116.0(2) . . ?
H1W O6 H2W 102.8 . . ?
C1 N1 C5 119.9(3) . . ?
C1 N1 Co1 126.6(2) . . ?
C5 N1 Co1 113.1(3) . . ?
C10 N2 C6 119.4(3) . . ?
C10 N2 Co1 127.1(3) . . ?
C6 N2 Co1 112.9(3) . . ?
C11 N3 C15 119.1(3) . . ?
C11 N3 Co1 126.7(2) . . ?
C15 N3 Co1 114.1(2) . . ?
C20 N4 C16 119.2(3) . . ?
C20 N4 Co1 125.8(2) . . ?
C16 N4 Co1 114.9(2) . . ?
C22 N5 C23 129.2(4) . . ?
C22 N5 H5 115.4 . . ?
C23 N5 H5 115.4 . . ?
C29 N6 S1 116.6(2) . . ?
C29 N6 Co1 110.9(2) . . ?
S1 N6 Co1 132.05(17) . . ?
N1 C1 C2 122.0(4) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.3(4) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 125.1(4) . . ?
N2 C6 C7 120.4(4) . . ?
N2 C6 C5 114.7(3) . . ?
C7 C6 C5 124.9(4) . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.2(5) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 122.6(5) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 C12 121.6(3) . . ?
N3 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 121.2(3) . . ?
N3 C15 C16 114.2(3) . . ?
C14 C15 C16 124.7(3) . . ?
N4 C16 C17 121.1(3) . . ?
N4 C16 C15 113.7(3) . . ?
C17 C16 C15 125.1(3) . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N4 C20 C19 121.9(3) . . ?
N4 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 N5 123.5(4) . . ?
O1 C22 C21 121.4(4) . . ?
N5 C22 C21 115.1(4) . . ?
C28 C23 N5 123.9(3) . . ?
C28 C23 C24 118.8(3) . . ?
N5 C23 C24 117.2(3) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 S1 119.7(3) . . ?
C27 C26 S1 120.8(3) . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
N6 C29 C30 109.9(3) . . ?
N6 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N6 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O5 C30 O4 122.4(3) . . ?
O5 C30 C29 120.3(3) . . ?
O4 C30 C29 117.3(3) . . ?
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
Cl1 O7 1.363(6) . ?
Cl1 O9 1.393(6) . ?
Cl1 O8 1.408(5) . ?
Cl1 O10 1.544(6) . ?
Co1 O4 1.896(2) . ?
Co1 N4 1.933(3) . ?
Co1 N3 1.941(3) . ?
Co1 N6 1.952(3) . ?
Co1 N1 1.953(3) . ?
Co1 N2 1.963(3) . ?
S1 O2 1.440(3) . ?
S1 O3 1.444(3) . ?
S1 N6 1.593(3) . ?
S1 C26 1.775(3) . ?
O1 C22 1.219(6) . ?
O4 C30 1.284(4) . ?
O5 C30 1.232(4) . ?
O6 H1W 0.8559 . ?
O6 H2W 0.8515 . ?
N1 C1 1.337(5) . ?
N1 C5 1.365(5) . ?
N2 C10 1.339(5) . ?
N2 C6 1.356(5) . ?
N3 C11 1.354(4) . ?
N3 C15 1.360(4) . ?
N4 C20 1.341(4) . ?
N4 C16 1.356(4) . ?
N5 C22 1.344(5) . ?
N5 C23 1.398(4) . ?
N5 H5 0.8600 . ?
N6 C29 1.472(5) . ?
C1 C2 1.369(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.456(6) . ?
C6 C7 1.394(6) . ?
C7 C8 1.388(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.358(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.462(5) . ?
C16 C17 1.381(5) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.505(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 C28 1.395(5) . ?
C23 C24 1.398(5) . ?
C24 C25 1.379(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(5) . ?
C27 C28 1.379(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.505(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
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
N5 H5 O6 0.86 2.13 2.956(4) 160.9 4_675
O6 H1W O5 0.86 1.90 2.734(4) 162.9 .
O6 H2W O8 0.85 2.18 2.994(9) 160.2 4_576
O6 H2W Cl1 0.85 2.90 3.687(3) 155.2 4_576
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
N4 Co1 O4 C30 99.3(2) . . . . ?
N3 Co1 O4 C30 131.7(15) . . . . ?
N6 Co1 O4 C30 6.9(2) . . . . ?
N1 Co1 O4 C30 -85.6(2) . . . . ?
N2 Co1 O4 C30 -168.7(3) . . . . ?
O4 Co1 N1 C1 99.1(3) . . . . ?
N4 Co1 N1 C1 -165.3(13) . . . . ?
N3 Co1 N1 C1 -83.4(3) . . . . ?
N6 Co1 N1 C1 14.0(3) . . . . ?
N2 Co1 N1 C1 -175.7(3) . . . . ?
O4 Co1 N1 C5 -73.5(2) . . . . ?
N4 Co1 N1 C5 22.1(15) . . . . ?
N3 Co1 N1 C5 104.0(2) . . . . ?
N6 Co1 N1 C5 -158.6(2) . . . . ?
N2 Co1 N1 C5 11.7(2) . . . . ?
O4 Co1 N2 C10 -96.2(3) . . . . ?
N4 Co1 N2 C10 -2.8(3) . . . . ?
N3 Co1 N2 C10 80.3(3) . . . . ?
N6 Co1 N2 C10 -120.0(7) . . . . ?
N1 Co1 N2 C10 176.4(3) . . . . ?
O4 Co1 N2 C6 75.2(2) . . . . ?
N4 Co1 N2 C6 168.6(2) . . . . ?
N3 Co1 N2 C6 -108.4(2) . . . . ?
N6 Co1 N2 C6 51.4(8) . . . . ?
N1 Co1 N2 C6 -12.3(2) . . . . ?
O4 Co1 N3 C11 146.4(15) . . . . ?
N4 Co1 N3 C11 179.0(3) . . . . ?
N6 Co1 N3 C11 -89.2(3) . . . . ?
N1 Co1 N3 C11 3.9(3) . . . . ?
N2 Co1 N3 C11 87.0(3) . . . . ?
O4 Co1 N3 C15 -36.5(17) . . . . ?
N4 Co1 N3 C15 -3.8(2) . . . . ?
N6 Co1 N3 C15 87.9(2) . . . . ?
N1 Co1 N3 C15 -178.9(2) . . . . ?
N2 Co1 N3 C15 -95.8(2) . . . . ?
O4 Co1 N4 C20 3.2(3) . . . . ?
N3 Co1 N4 C20 -174.6(3) . . . . ?
N6 Co1 N4 C20 88.6(3) . . . . ?
N1 Co1 N4 C20 -92.1(14) . . . . ?
N2 Co1 N4 C20 -81.8(3) . . . . ?
O4 Co1 N4 C16 179.4(2) . . . . ?
N3 Co1 N4 C16 1.6(2) . . . . ?
N6 Co1 N4 C16 -95.2(2) . . . . ?
N1 Co1 N4 C16 84.1(14) . . . . ?
N2 Co1 N4 C16 94.4(2) . . . . ?
O2 S1 N6 C29 -142.6(3) . . . . ?
O3 S1 N6 C29 -13.4(3) . . . . ?
C26 S1 N6 C29 102.2(3) . . . . ?
O2 S1 N6 Co1 45.7(3) . . . . ?
O3 S1 N6 Co1 174.9(2) . . . . ?
C26 S1 N6 Co1 -69.5(3) . . . . ?
O4 Co1 N6 C29 -6.7(2) . . . . ?
N4 Co1 N6 C29 -100.1(2) . . . . ?
N3 Co1 N6 C29 176.7(2) . . . . ?
N1 Co1 N6 C29 80.0(2) . . . . ?
N2 Co1 N6 C29 17.1(8) . . . . ?
O4 Co1 N6 S1 165.4(2) . . . . ?
N4 Co1 N6 S1 72.0(2) . . . . ?
N3 Co1 N6 S1 -11.2(2) . . . . ?
N1 Co1 N6 S1 -108.0(2) . . . . ?
N2 Co1 N6 S1 -170.8(6) . . . . ?
C5 N1 C1 C2 1.2(6) . . . . ?
Co1 N1 C1 C2 -170.9(3) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C1 N1 C5 C4 -1.6(5) . . . . ?
Co1 N1 C5 C4 171.6(3) . . . . ?
C1 N1 C5 C6 177.7(3) . . . . ?
Co1 N1 C5 C6 -9.1(4) . . . . ?
C3 C4 C5 N1 0.9(6) . . . . ?
C3 C4 C5 C6 -178.4(4) . . . . ?
C10 N2 C6 C7 1.8(5) . . . . ?
Co1 N2 C6 C7 -170.3(3) . . . . ?
C10 N2 C6 C5 -177.3(3) . . . . ?
Co1 N2 C6 C5 10.7(4) . . . . ?
N1 C5 C6 N2 -1.1(5) . . . . ?
C4 C5 C6 N2 178.2(4) . . . . ?
N1 C5 C6 C7 179.9(4) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
N2 C6 C7 C8 -0.5(6) . . . . ?
C5 C6 C7 C8 178.4(4) . . . . ?
C6 C7 C8 C9 -1.5(7) . . . . ?
C7 C8 C9 C10 2.2(7) . . . . ?
C6 N2 C10 C9 -1.1(6) . . . . ?
Co1 N2 C10 C9 169.7(3) . . . . ?
C8 C9 C10 N2 -0.9(6) . . . . ?
C15 N3 C11 C12 0.0(5) . . . . ?
Co1 N3 C11 C12 177.0(3) . . . . ?
N3 C11 C12 C13 -1.3(6) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C11 N3 C15 C14 1.8(5) . . . . ?
Co1 N3 C15 C14 -175.6(3) . . . . ?
C11 N3 C15 C16 -177.4(3) . . . . ?
Co1 N3 C15 C16 5.2(3) . . . . ?
C13 C14 C15 N3 -2.3(5) . . . . ?
C13 C14 C15 C16 176.9(3) . . . . ?
C20 N4 C16 C17 0.2(5) . . . . ?
Co1 N4 C16 C17 -176.3(3) . . . . ?
C20 N4 C16 C15 177.2(3) . . . . ?
Co1 N4 C16 C15 0.7(4) . . . . ?
N3 C15 C16 N4 -3.9(4) . . . . ?
C14 C15 C16 N4 176.9(3) . . . . ?
N3 C15 C16 C17 173.0(3) . . . . ?
C14 C15 C16 C17 -6.2(5) . . . . ?
N4 C16 C17 C18 -0.8(5) . . . . ?
C15 C16 C17 C18 -177.5(3) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C16 N4 C20 C19 0.4(5) . . . . ?
Co1 N4 C20 C19 176.5(3) . . . . ?
C18 C19 C20 N4 -0.3(6) . . . . ?
C23 N5 C22 O1 -1.2(8) . . . . ?
C23 N5 C22 C21 177.8(4) . . . . ?
C22 N5 C23 C28 8.1(6) . . . . ?
C22 N5 C23 C24 -172.6(4) . . . . ?
C28 C23 C24 C25 -2.5(5) . . . . ?
N5 C23 C24 C25 178.2(3) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C27 1.9(5) . . . . ?
C24 C25 C26 S1 -179.4(3) . . . . ?
O2 S1 C26 C25 14.6(3) . . . . ?
O3 S1 C26 C25 -111.4(3) . . . . ?
N6 S1 C26 C25 132.5(3) . . . . ?
O2 S1 C26 C27 -166.6(3) . . . . ?
O3 S1 C26 C27 67.3(3) . . . . ?
N6 S1 C26 C27 -48.8(3) . . . . ?
C25 C26 C27 C28 -1.9(5) . . . . ?
S1 C26 C27 C28 179.4(3) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
N5 C23 C28 C27 -178.3(3) . . . . ?
C24 C23 C28 C27 2.4(5) . . . . ?
S1 N6 C29 C30 -167.9(2) . . . . ?
Co1 N6 C29 C30 5.5(4) . . . . ?
Co1 O4 C30 O5 174.5(3) . . . . ?
Co1 O4 C30 C29 -5.4(4) . . . . ?
N6 C29 C30 O5 179.8(3) . . . . ?
N6 C29 C30 O4 -0.3(5) . . . . ?
