#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:46:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179127 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308902.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_4308902
loop_
_publ_author_name
'Asiya R. Mustafina'
'Viktoriya V. Skripacheva'
'Aidar T. Gubaidullin'
'Shamil K. Latipov'
'Asiya V. Toropchina'
'Vitaly V. Yanilkin'
'Svetlana E. Solovieva'
'Igor S. Antipin'
'Alexander I. Konovalov'
_publ_contact_author
;
 Structure Determination:
 Dr. Aidar T. Gubaidullin
 Institute of Organic &
 Physical Chemistry
 Arbuzov Str.8
 420088 Kazan
 Russia
;
_publ_contact_author_email       aidar@iopc.knc.ru
_publ_contact_author_fax
;
007 / 8432 / 732253
;
_publ_contact_author_phone
;   
007 / 8432 / 727573
;
_publ_section_title
;
Outer-Sphere Association of p-Sulfonatothiacalix[4]arene and
Tetrasulfonatomethylated Calix[4]resorcinarene with Cobalt(III)
Tris(dipyridyl): The Effect on the Spectral and Electrochemical
Properties of the Latter
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4017
_journal_page_last               4023
_journal_paper_doi               10.1021/ic050038i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'2(C30 H24 Co N6), C24 H11 O16 S8, Cl O4, 4(H2 O)'
_chemical_formula_sum            'C84 H67 Cl Co2 N12 O24 S8'
_chemical_formula_weight         2038.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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(5)
_cell_angle_beta                 102.22(4)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            4
_cell_length_a                   17.366(7)
_cell_length_b                   22.2492(15)
_cell_length_c                   29.0904(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     10985(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.654
_diffrn_measured_fraction_theta_max 0.654
_diffrn_measurement_device_type  CAD-4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.4674
_diffrn_reflns_av_sigmaI/netI    0.3875
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11238
_diffrn_reflns_theta_full        50.16
_diffrn_reflns_theta_max         50.16
_diffrn_reflns_theta_min         18.24
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_T_max  0.4611
_exptl_absorpt_correction_T_min  0.3404
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         7433
_refine_ls_number_restraints     796
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.2669
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.824
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1029P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                2880
_reflns_number_total             7433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050038isi20050111_085529.cif
_cod_data_source_block           vi10
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308902
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_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co Uani 0.47398(11) 0.30949(10) 0.43386(9) 1.000 0.0596(8) . .
N30 N Uani 0.5157(4) 0.2299(3) 0.4460(4) 1.000 0.076(5) . G
N41 N Uani 0.5833(3) 0.3340(3) 0.4529(3) 1.000 0.065(4) . G
N42 N Uani 0.4841(4) 0.3078(4) 0.3703(3) 1.000 0.058(4) . G
N53 N Uani 0.4388(5) 0.3896(3) 0.4193(3) 1.000 0.069(4) . G
N54 N Uani 0.3644(4) 0.2837(4) 0.4163(3) 1.000 0.065(4) . G
N65 N Uani 0.4522(5) 0.3116(4) 0.4955(3) 1.000 0.068(4) . G
C31 C Uani 0.4743(4) 0.1760(4) 0.4416(5) 1.000 0.107(7) . G
C32 C Uani 0.5143(7) 0.1221(3) 0.4528(6) 1.000 0.118(8) . G
C33 C Uani 0.5957(7) 0.1221(4) 0.4684(6) 1.000 0.123(9) . G
C34 C Uani 0.6371(4) 0.1760(5) 0.4728(5) 1.000 0.094(6) . G
C35 C Uani 0.5970(4) 0.2299(4) 0.4616(3) 1.000 0.075(5) . G
C36 C Uani 0.6356(5) 0.2866(3) 0.4659(4) 1.000 0.068(5) . G
C37 C Uani 0.7156(4) 0.2979(5) 0.4811(4) 1.000 0.089(6) . G
C38 C Uani 0.7435(4) 0.3567(6) 0.4833(5) 1.000 0.099(7) . G
C39 C Uani 0.6912(5) 0.4040(4) 0.4702(5) 1.000 0.099(7) . G
C40 C Uani 0.6112(5) 0.3927(3) 0.4551(4) 1.000 0.084(6) . G
C43 C Uani 0.5070(5) 0.2586(4) 0.3469(4) 1.000 0.083(6) . G
C44 C Uani 0.5129(6) 0.2639(6) 0.3001(4) 1.000 0.116(8) . G
C45 C Uani 0.4960(7) 0.3184(7) 0.2768(3) 1.000 0.119(9) . G
C46 C Uani 0.4731(7) 0.3676(5) 0.3002(4) 1.000 0.112(8) . G
C47 C Uani 0.4671(4) 0.3623(4) 0.3469(4) 1.000 0.080(6) . G
C48 C Uani 0.4469(5) 0.4071(4) 0.3747(3) 1.000 0.093(7) . G
C49 C Uani 0.4297(6) 0.4658(5) 0.3596(4) 1.000 0.094(7) . G
C50 C Uani 0.4044(6) 0.5070(3) 0.3892(5) 1.000 0.105(7) . G
C51 C Uani 0.3964(6) 0.4895(4) 0.4338(5) 1.000 0.098(7) . G
C52 C Uani 0.4136(6) 0.4308(5) 0.4489(3) 1.000 0.100(7) . G
C55 C Uani 0.3225(5) 0.2712(5) 0.3711(3) 1.000 0.087(7) . G
C56 C Uani 0.2439(5) 0.2539(6) 0.3638(4) 1.000 0.091(7) . G
C57 C Uani 0.2073(4) 0.2491(6) 0.4018(5) 1.000 0.109(8) . G
C58 C Uani 0.2493(5) 0.2616(5) 0.4470(4) 1.000 0.082(6) . G
C59 C Uani 0.3278(5) 0.2788(5) 0.4543(3) 1.000 0.070(5) . G
C60 C Uani 0.3761(4) 0.2930(5) 0.4964(3) 1.000 0.068(5) . G
C61 C Uani 0.3507(5) 0.2920(6) 0.5386(4) 1.000 0.087(6) . G
C62 C Uani 0.4015(6) 0.3096(7) 0.5800(3) 1.000 0.098(7) . G
C63 C Uani 0.4776(6) 0.3282(7) 0.5792(3) 1.000 0.115(8) . G
C64 C Uani 0.5029(4) 0.3292(6) 0.5370(3) 1.000 0.081(6) . G
Co2 Co Uani 0.99424(11) -0.00329(9) 0.73414(7) 1.000 0.0522(7) . .
N66 N Uani 0.9211(4) 0.0611(3) 0.7339(3) 1.000 0.059(4) . G
N77 N Uani 0.9336(4) -0.0407(3) 0.7735(3) 1.000 0.057(4) . G
N78 N Uani 1.0685(4) 0.0256(3) 0.7888(2) 1.000 0.064(4) . G
N89 N Uani 1.0681(4) -0.0693(3) 0.7392(2) 1.000 0.049(3) . G
N90 N Uani 1.0494(4) 0.0352(3) 0.6913(2) 1.000 0.056(3) . G
N101 N Uani 0.9282(4) -0.0336(3) 0.6780(2) 1.000 0.065(4) . G
C67 C Uani 0.9212(5) 0.1152(3) 0.7101(3) 1.000 0.073(5) . G
C68 C Uani 0.8663(7) 0.1594(3) 0.7139(4) 1.000 0.082(6) . G
C69 C Uani 0.8113(7) 0.1494(4) 0.7415(5) 1.000 0.100(7) . G
C70 C Uani 0.8111(6) 0.0953(4) 0.7653(4) 1.000 0.085(6) . G
C71 C Uani 0.8660(5) 0.0511(3) 0.7615(3) 1.000 0.058(4) . G
C72 C Uani 0.8718(5) -0.0058(3) 0.7822(3) 1.000 0.062(5) . G
C73 C Uani 0.8209(5) -0.0290(4) 0.8088(3) 1.000 0.069(5) . G
C74 C Uani 0.8319(6) -0.0870(4) 0.8267(4) 1.000 0.085(6) . G
C75 C Uani 0.8937(6) -0.1219(3) 0.8180(4) 1.000 0.081(5) . G
C76 C Uani 0.9446(5) -0.0987(3) 0.7915(3) 1.000 0.069(5) . G
C79 C Uani 1.0624(4) 0.0792(3) 0.8122(3) 1.000 0.063(5) . G
C80 C Uani 1.1226(5) 0.0968(3) 0.8493(3) 1.000 0.071(5) . G
C81 C Uani 1.1889(4) 0.0607(4) 0.8630(3) 1.000 0.075(5) . G
C82 C Uani 1.1949(4) 0.0071(4) 0.8395(3) 1.000 0.064(4) . G
C83 C Uani 1.1348(4) -0.0105(3) 0.8024(3) 1.000 0.064(5) . G
C84 C Uani 1.1338(4) -0.0630(3) 0.7757(3) 1.000 0.062(5) . G
C85 C Uani 1.1917(4) -0.1072(4) 0.7834(3) 1.000 0.076(5) . G
C86 C Uani 1.1838(5) -0.1577(4) 0.7547(4) 1.000 0.085(6) . G
C87 C Uani 1.1181(6) -0.1641(3) 0.7183(4) 1.000 0.087(6) . G
C88 C Uani 1.0603(5) -0.1199(3) 0.7106(3) 1.000 0.065(5) . G
C91 C Uani 1.1150(5) 0.0722(4) 0.7035(2) 1.000 0.071(5) . G
C92 C Uani 1.1519(5) 0.0940(4) 0.6689(4) 1.000 0.094(7) . G
C93 C Uani 1.1232(6) 0.0788(5) 0.6221(3) 1.000 0.079(6) . G
C94 C Uani 1.0576(6) 0.0418(4) 0.6098(2) 1.000 0.082(6) . G
C95 C Uani 1.0207(4) 0.0200(3) 0.6444(2) 1.000 0.057(4) . G
C96 C Uani 0.9542(4) -0.0178(3) 0.6376(3) 1.000 0.066(5) . G
C97 C Uani 0.9144(6) -0.0388(4) 0.5940(2) 1.000 0.071(5) . G
C98 C Uani 0.8487(6) -0.0754(4) 0.5908(3) 1.000 0.091(6) . G
C99 C Uani 0.8227(4) -0.0912(4) 0.6312(4) 1.000 0.084(6) . G
C100 C Uani 0.8625(5) -0.0702(4) 0.6748(3) 1.000 0.076(5) . G
S1 S Uani 0.96442(18) 0.42582(14) 0.40735(12) 1.000 0.0558(11) . .
S4 S Uani 0.7814(2) 0.58428(15) 0.48055(14) 1.000 0.0654(13) . .
S8 S Uani 0.9592(2) 0.42354(15) 0.59539(12) 1.000 0.0623(11) . .
S11 S Uani 0.6981(2) 0.2969(2) 0.61446(16) 1.000 0.0773(16) . .
S15 S Uani 0.9657(3) 0.17674(16) 0.59870(14) 1.000 0.0778(14) . .
S18 S Uani 0.8039(2) 0.01551(16) 0.47300(15) 1.000 0.0694(14) . .
S22 S Uani 1.00061(18) 0.17790(14) 0.41496(13) 1.000 0.0592(11) . .
S25 S Uani 0.70932(19) 0.27669(19) 0.35035(14) 1.000 0.0689(15) . .
O4A O Uani 0.7094(10) 0.5606(8) 0.4901(9) 1.000 0.138(8) . .
O4B O Uani 0.7748(10) 0.6073(8) 0.4350(7) 1.000 0.132(7) . .
O4C O Uiso 0.8094(11) 0.6246(11) 0.5188(8) 1.000 0.141(6) . .
O7 O Uani 0.9991(5) 0.3761(4) 0.5041(4) 1.000 0.067(3) . .
O11A O Uani 0.6531(7) 0.2581(6) 0.5768(5) 1.000 0.090(4) . .
O11B O Uani 0.6702(8) 0.3567(7) 0.6105(8) 1.000 0.121(7) . .
O11C O Uani 0.7012(8) 0.2668(9) 0.6605(5) 1.000 0.118(6) . .
O14 O Uani 1.0167(7) 0.3000(5) 0.5765(4) 1.000 0.078(3) . .
O18A O Uani 0.7542(8) 0.0196(6) 0.5063(6) 1.000 0.102(5) . .
O18B O Uani 0.8520(6) -0.0373(5) 0.4823(4) 1.000 0.078(3) . .
O18C O Uani 0.7617(7) 0.0212(6) 0.4233(5) 1.000 0.100(5) . .
O21 O Uani 1.0232(6) 0.2206(5) 0.5121(4) 1.000 0.076(4) . .
O25A O Uani 0.6851(6) 0.2265(6) 0.3714(5) 1.000 0.092(4) . .
O25B O Uani 0.7071(7) 0.2669(9) 0.3013(5) 1.000 0.114(6) . .
O25C O Uani 0.6709(6) 0.3292(6) 0.3624(5) 1.000 0.092(4) . .
O28 O Uani 1.0536(4) 0.3062(4) 0.4273(3) 1.000 0.061(3) . .
C2 C Uani 0.9245(4) 0.4509(3) 0.4548(2) 1.000 0.051(4) . G
C3 C Uani 0.8739(5) 0.5000(3) 0.4485(2) 1.000 0.054(4) . G
C4 C Uani 0.8473(4) 0.5237(3) 0.4866(3) 1.000 0.057(5) . G
C5 C Uani 0.8714(4) 0.4982(3) 0.5309(2) 1.000 0.052(4) . G
C6 C Uani 0.9220(4) 0.4491(3) 0.5372(2) 1.000 0.047(4) . G
C7 C Uani 0.9486(4) 0.4255(3) 0.4992(3) 1.000 0.056(5) . G
C9 C Uani 0.9093(4) 0.3533(2) 0.5947(3) 1.000 0.048(4) . G
C10 C Uani 0.8336(4) 0.3526(3) 0.6034(3) 1.000 0.065(5) . G
C11 C Uani 0.7966(4) 0.2981(3) 0.6076(3) 1.000 0.060(4) . G
C12 C Uani 0.8352(5) 0.2444(3) 0.6032(4) 1.000 0.071(5) . G
C13 C Uani 0.9109(5) 0.2451(2) 0.5946(4) 1.000 0.058(5) . G
C14 C Uani 0.9480(4) 0.2996(3) 0.5903(3) 1.000 0.068(5) . G
C16 C Uani 0.9394(5) 0.1501(3) 0.5395(2) 1.000 0.059(4) . G
C17 C Uani 0.8868(5) 0.1024(3) 0.5296(2) 1.000 0.056(4) . G
C18 C Uani 0.8698(4) 0.0774(3) 0.4848(3) 1.000 0.054(4) . G
C19 C Uani 0.9054(5) 0.1000(3) 0.4500(2) 1.000 0.061(4) . G
C20 C Uani 0.9580(5) 0.1478(3) 0.4599(3) 1.000 0.060(5) . G
C21 C Uani 0.9750(4) 0.1728(3) 0.5046(3) 1.000 0.054(4) . G
C23 C Uani 0.9411(3) 0.2442(2) 0.4032(3) 1.000 0.046(4) . G
C24 C Uani 0.8607(3) 0.2369(2) 0.3857(3) 1.000 0.057(4) . G
C25 C Uani 0.8123(3) 0.2870(3) 0.3754(3) 1.000 0.056(4) . G
C26 C Uani 0.8443(4) 0.3444(2) 0.3826(3) 1.000 0.050(4) . G
C27 C Uani 0.9246(4) 0.3517(2) 0.4001(3) 1.000 0.050(4) . G
C28 C Uani 0.9730(3) 0.3016(3) 0.4104(2) 1.000 0.051(4) . G
Cl1 Cl Uani 0.9450(3) -0.2546(2) 0.7370(2) 1.000 0.1003(19) . .
O1A O Uani 1.0032(10) -0.2362(9) 0.7774(7) 1.000 0.126(6) . .
O1B O Uani 0.8998(19) -0.3010(13) 0.7438(13) 1.000 0.176(10) . .
O1C O Uani 0.9934(19) -0.2790(12) 0.7008(9) 1.000 0.178(10) . .
O1D O Uani 0.8986(14) -0.2060(8) 0.7197(8) 1.000 0.158(8) . .
O40 O Uani 1.1812(7) 0.2825(10) 0.5973(7) 1.000 0.134(8) . .
O42 O Uani 0.8119(16) -0.1608(11) 0.4771(15) 1.000 0.187(15) . .
O44 O Uani 0.7805(18) 0.0494(17) 0.3293(10) 1.000 0.186(13) . .
O46 O Uani 0.6556(16) 0.1379(15) 0.2997(12) 1.000 0.191(11) . .
H31 H Uiso 0.41990 0.17600 0.43110 1.000 0.1280 calc R
H32 H Uiso 0.48670 0.08600 0.44980 1.000 0.1420 calc R
H33 H Uiso 0.62250 0.08600 0.47590 1.000 0.1480 calc R
H34 H Uiso 0.69150 0.17600 0.48330 1.000 0.1120 calc R
H37 H Uiso 0.75060 0.26620 0.48980 1.000 0.1070 calc R
H38 H Uiso 0.79700 0.36430 0.49340 1.000 0.1190 calc R
H39 H Uiso 0.70980 0.44330 0.47170 1.000 0.1190 calc R
H40 H Uiso 0.57620 0.42440 0.44630 1.000 0.1000 calc R
H43 H Uiso 0.51830 0.22220 0.36250 1.000 0.1000 calc R
H44 H Uiso 0.52820 0.23110 0.28450 1.000 0.1390 calc R
H45 H Uiso 0.50000 0.32200 0.24550 1.000 0.1450 calc R
H46 H Uiso 0.46180 0.40400 0.28460 1.000 0.1340 calc R
H49 H Uiso 0.43510 0.47750 0.32980 1.000 0.1130 calc R
H50 H Uiso 0.39290 0.54630 0.37910 1.000 0.1260 calc R
H51 H Uiso 0.37950 0.51710 0.45360 1.000 0.1180 calc R
H52 H Uiso 0.40820 0.41910 0.47870 1.000 0.1210 calc R
H55 H Uiso 0.34700 0.27450 0.34570 1.000 0.1040 calc R
H56 H Uiso 0.21580 0.24560 0.33360 1.000 0.1090 calc R
H57 H Uiso 0.15470 0.23750 0.39690 1.000 0.1300 calc R
H58 H Uiso 0.22480 0.25830 0.47240 1.000 0.0990 calc R
H61 H Uiso 0.29980 0.27960 0.53920 1.000 0.1040 calc R
H62 H Uiso 0.38460 0.30890 0.60830 1.000 0.1170 calc R
H63 H Uiso 0.51160 0.34000 0.60690 1.000 0.1380 calc R
H64 H Uiso 0.55390 0.34170 0.53640 1.000 0.0980 calc R
H67 H Uiso 0.95810 0.12190 0.69170 1.000 0.0870 calc R
H68 H Uiso 0.86640 0.19560 0.69800 1.000 0.0980 calc R
H69 H Uiso 0.77460 0.17900 0.74400 1.000 0.1210 calc R
H70 H Uiso 0.77430 0.08860 0.78380 1.000 0.1020 calc R
H73 H Uiso 0.77960 -0.00570 0.81460 1.000 0.0820 calc R
H74 H Uiso 0.79790 -0.10260 0.84450 1.000 0.1030 calc R
H75 H Uiso 0.90110 -0.16070 0.83000 1.000 0.0970 calc R
H76 H Uiso 0.98590 -0.12200 0.78570 1.000 0.0820 calc R
H79 H Uiso 1.01810 0.10340 0.80310 1.000 0.0760 calc R
H80 H Uiso 1.11850 0.13270 0.86510 1.000 0.0860 calc R
H81 H Uiso 1.22910 0.07250 0.88780 1.000 0.0910 calc R
H82 H Uiso 1.23930 -0.01700 0.84860 1.000 0.0760 calc R
H85 H Uiso 1.23560 -0.10290 0.80780 1.000 0.0910 calc R
H86 H Uiso 1.22250 -0.18730 0.75990 1.000 0.1030 calc R
H87 H Uiso 1.11290 -0.19790 0.69910 1.000 0.1040 calc R
H88 H Uiso 1.01640 -0.12410 0.68620 1.000 0.0780 calc R
H91 H Uiso 1.13420 0.08240 0.73480 1.000 0.0860 calc R
H92 H Uiso 1.19580 0.11880 0.67710 1.000 0.1120 calc R
H93 H Uiso 1.14790 0.09340 0.59890 1.000 0.0940 calc R
H94 H Uiso 1.03840 0.03160 0.57850 1.000 0.0980 calc R
H97 H Uiso 0.93180 -0.02820 0.56700 1.000 0.0860 calc R
H98 H Uiso 0.82210 -0.08940 0.56160 1.000 0.1090 calc R
H99 H Uiso 0.77880 -0.11570 0.62900 1.000 0.1000 calc R
H100 H Uiso 0.84510 -0.08080 0.70180 1.000 0.0910 calc R
H3 H Uiso 0.85780 0.51700 0.41880 1.000 0.0650 calc R
H5 H Uiso 0.85360 0.51400 0.55640 1.000 0.0620 calc R
H7 H Uiso 1.04480 0.38760 0.51260 1.000 0.1000 calc R
H10 H Uiso 0.80780 0.38850 0.60630 1.000 0.0770 calc R
H12 H Uiso 0.81040 0.20790 0.60610 1.000 0.0840 calc R
H14 H Uiso 1.05230 0.29080 0.59880 1.000 0.1180 calc R
H17 H Uiso 0.86300 0.08720 0.55300 1.000 0.0670 calc R
H19 H Uiso 0.89400 0.08330 0.42000 1.000 0.0730 calc R
H24 H Uiso 0.83930 0.19860 0.38080 1.000 0.0680 calc R
H26 H Uiso 0.81190 0.37790 0.37580 1.000 0.0590 calc R
H28 H Uiso 1.07650 0.29870 0.40600 1.000 0.0920 calc R
H401 H Uiso 1.13620 0.27890 0.57950 1.000 0.2820 . .
H402 H Uiso 1.17640 0.30060 0.62210 1.000 0.2820 . .
H421 H Uiso 0.78250 -0.17180 0.45530 1.000 0.2820 . .
H422 H Uiso 0.86120 -0.17300 0.47610 1.000 0.2820 . .
H441 H Uiso 0.77420 0.04550 0.35940 1.000 0.2820 . .
H442 H Uiso 0.77160 0.02250 0.31380 1.000 0.2820 . .
H461 H Uiso 0.61050 0.12130 0.30250 1.000 0.2820 . .
H462 H Uiso 0.65110 0.15060 0.27360 1.000 0.2820 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N30 Co1 N41 84.2(3) . . . yes
N30 Co1 N42 93.0(4) . . . yes
N30 Co1 N53 175.6(4) . . . yes
N30 Co1 N54 94.9(4) . . . yes
N30 Co1 N65 89.5(4) . . . yes
N41 Co1 N42 89.8(3) . . . yes
N41 Co1 N53 92.8(3) . . . yes
N41 Co1 N54 178.5(4) . . . yes
N41 Co1 N65 95.8(4) . . . yes
N42 Co1 N53 83.9(4) . . . yes
N42 Co1 N54 91.5(4) . . . yes
N42 Co1 N65 174.0(4) . . . yes
N53 Co1 N54 88.2(4) . . . yes
N53 Co1 N65 93.9(4) . . . yes
N54 Co1 N65 82.9(4) . . . yes
N66 Co2 N78 94.6(3) . . . yes
N66 Co2 N89 175.8(3) . . . yes
N66 Co2 N90 94.9(3) . . . yes
N66 Co2 N101 89.0(3) . . . yes
N77 Co2 N78 90.5(3) . . . yes
N77 Co2 N89 93.7(3) . . . yes
N77 Co2 N90 176.3(3) . . . yes
N77 Co2 N101 92.9(3) . . . yes
N78 Co2 N89 82.7(3) . . . yes
N78 Co2 N90 92.7(3) . . . yes
N78 Co2 N101 175.3(3) . . . yes
N89 Co2 N90 88.5(3) . . . yes
N89 Co2 N101 93.8(3) . . . yes
N90 Co2 N101 83.9(3) . . . yes
N66 Co2 N77 83.0(3) . . . yes
O1C Cl1 O1D 112.3(14) . . . yes
O1A Cl1 O1D 109.3(12) . . . yes
O1A Cl1 O1B 115.6(18) . . . yes
O1A Cl1 O1C 105.2(14) . . . yes
O1B Cl1 O1C 104.2(18) . . . yes
O1B Cl1 O1D 110.1(18) . . . yes
C2 S1 C27 100.3(4) . . . yes
O4A S4 C4 106.0(8) . . . yes
O4A S4 O4B 114.6(13) . . . yes
O4A S4 O4C 104.2(13) . . . yes
O4B S4 C4 107.3(8) . . . yes
O4C S4 C4 107.3(9) . . . yes
O4B S4 O4C 116.9(12) . . . yes
C6 S8 C9 101.1(4) . . . yes
O11A S11 O11B 111.8(10) . . . yes
O11B S11 O11C 116.3(12) . . . yes
O11A S11 C11 107.3(6) . . . yes
O11C S11 C11 104.9(7) . . . yes
O11A S11 O11C 108.4(9) . . . yes
O11B S11 C11 107.5(7) . . . yes
C13 S15 C16 101.2(5) . . . yes
O18C S18 C18 106.7(6) . . . yes
O18B S18 O18C 113.7(7) . . . yes
O18A S18 O18C 114.3(8) . . . yes
O18B S18 C18 105.8(5) . . . yes
O18A S18 C18 106.0(7) . . . yes
O18A S18 O18B 109.6(8) . . . yes
C20 S22 C23 98.0(4) . . . yes
O25A S25 C25 107.1(6) . . . yes
O25B S25 C25 103.7(6) . . . yes
O25B S25 O25C 116.9(10) . . . yes
O25A S25 O25C 110.6(8) . . . yes
O25A S25 O25B 111.8(10) . . . yes
O25C S25 C25 105.8(6) . . . yes
C7 O7 H7 109.40 . . . no
C14 O14 H14 109.35 . . . no
C28 O28 H28 109.36 . . . no
H401 O40 H402 108.82 . . . no
C31 N30 C35 120.02 . . . yes
Co1 N30 C35 112.2(6) . . . yes
Co1 N30 C31 127.7(6) . . . yes
C36 N41 C40 119.92 . . . yes
Co1 N41 C40 126.0(6) . . . yes
Co1 N41 C36 114.1(5) . . . yes
Co1 N42 C43 126.1(7) . . . yes
C43 N42 C47 119.97 . . . yes
Co1 N42 C47 114.0(7) . . . yes
Co1 N53 C48 112.3(6) . . . yes
Co1 N53 C52 127.5(7) . . . yes
C48 N53 C52 120.05 . . . yes
C55 N54 C59 120.03 . . . yes
Co1 N54 C59 113.6(6) . . . yes
Co1 N54 C55 126.4(6) . . . yes
Co1 N65 C60 112.8(6) . . . yes
C60 N65 C64 119.79 . . . yes
Co1 N65 C64 127.4(7) . . . yes
H421 O42 H422 110.33 . . . no
Co2 N66 C71 114.5(5) . . . yes
C67 N66 C71 120.00 . . . yes
Co2 N66 C67 125.4(6) . . . yes
Co2 N77 C76 125.7(6) . . . yes
Co2 N77 C72 114.3(5) . . . yes
C72 N77 C76 119.96 . . . yes
Co2 N78 C83 114.2(5) . . . yes
Co2 N78 C79 125.6(5) . . . yes
C79 N78 C83 120.07 . . . yes
Co2 N89 C84 113.9(5) . . . yes
C84 N89 C88 119.93 . . . yes
Co2 N89 C88 126.2(5) . . . yes
Co2 N90 C95 113.7(5) . . . yes
C91 N90 C95 119.91 . . . yes
Co2 N90 C91 126.3(4) . . . yes
C96 N101 C100 120.05 . . . yes
Co2 N101 C100 126.9(5) . . . yes
Co2 N101 C96 113.0(5) . . . yes
H441 O44 H442 117.00 . . . no
H461 O46 H462 108.95 . . . no
N30 C31 C32 119.99 . . . yes
C31 C32 C33 119.99 . . . no
C32 C33 C34 120.03 . . . no
C33 C34 C35 119.93 . . . no
C34 C35 C36 122.77 . . . no
N30 C35 C34 120.05 . . . yes
N30 C35 C36 117.17 . . . yes
N41 C36 C37 120.06 . . . yes
N41 C36 C35 112.35 . . . yes
C35 C36 C37 127.59 . . . no
C36 C37 C38 119.99 . . . no
C37 C38 C39 119.89 . . . no
C38 C39 C40 120.11 . . . no
N41 C40 C39 120.03 . . . yes
N42 C43 C44 120.00 . . . yes
C43 C44 C45 119.95 . . . no
C44 C45 C46 120.05 . . . no
C45 C46 C47 120.01 . . . no
C46 C47 C48 126.50 . . . no
N42 C47 C48 113.46 . . . yes
N42 C47 C46 120.02 . . . yes
N53 C48 C49 120.05 . . . yes
N53 C48 C47 115.77 . . . yes
C47 C48 C49 124.04 . . . no
C48 C49 C50 119.90 . . . no
C49 C50 C51 120.03 . . . no
C50 C51 C52 120.07 . . . no
N53 C52 C51 119.90 . . . yes
N54 C55 C56 120.03 . . . yes
C55 C56 C57 119.92 . . . no
C56 C57 C58 119.99 . . . no
C57 C58 C59 120.10 . . . no
C58 C59 C60 126.67 . . . no
N54 C59 C58 119.94 . . . yes
N54 C59 C60 113.39 . . . yes
N65 C60 C59 117.22 . . . yes
C59 C60 C61 122.58 . . . no
N65 C60 C61 120.14 . . . yes
C60 C61 C62 119.93 . . . no
C61 C62 C63 120.05 . . . no
C62 C63 C64 119.96 . . . no
N65 C64 C63 120.13 . . . yes
N30 C31 H31 120.01 . . . no
C32 C31 H31 120.00 . . . no
C33 C32 H32 119.93 . . . no
C31 C32 H32 120.08 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 119.98 . . . no
C33 C34 H34 120.01 . . . no
C35 C34 H34 120.06 . . . no
C38 C37 H37 119.93 . . . no
C36 C37 H37 120.08 . . . no
C39 C38 H38 120.06 . . . no
C37 C38 H38 120.06 . . . no
C40 C39 H39 119.96 . . . no
C38 C39 H39 119.92 . . . no
C39 C40 H40 120.08 . . . no
N41 C40 H40 119.89 . . . no
C44 C43 H43 120.01 . . . no
N42 C43 H43 119.99 . . . no
C43 C44 H44 120.00 . . . no
C45 C44 H44 120.04 . . . no
C46 C45 H45 119.94 . . . no
C44 C45 H45 120.01 . . . no
C45 C46 H46 119.99 . . . no
C47 C46 H46 120.00 . . . no
C48 C49 H49 120.06 . . . no
C50 C49 H49 120.04 . . . no
C51 C50 H50 120.06 . . . no
C49 C50 H50 119.91 . . . no
C52 C51 H51 119.94 . . . no
C50 C51 H51 119.99 . . . no
C51 C52 H52 120.06 . . . no
N53 C52 H52 120.04 . . . no
N54 C55 H55 119.99 . . . no
C56 C55 H55 119.98 . . . no
C57 C56 H56 119.97 . . . no
C55 C56 H56 120.11 . . . no
C58 C57 H57 120.12 . . . no
C56 C57 H57 119.89 . . . no
C57 C58 H58 119.93 . . . no
C59 C58 H58 119.97 . . . no
C62 C61 H61 119.93 . . . no
C60 C61 H61 120.14 . . . no
C61 C62 H62 120.03 . . . no
C63 C62 H62 119.92 . . . no
C64 C63 H63 119.97 . . . no
C62 C63 H63 120.07 . . . no
N65 C64 H64 119.80 . . . no
C63 C64 H64 120.07 . . . no
N66 C67 C68 120.01 . . . yes
C67 C68 C69 119.96 . . . no
C68 C69 C70 120.09 . . . no
C69 C70 C71 119.95 . . . no
C70 C71 C72 126.52 . . . no
N66 C71 C70 119.99 . . . yes
N66 C71 C72 113.47 . . . yes
N77 C72 C73 119.98 . . . yes
N77 C72 C71 114.57 . . . yes
C71 C72 C73 125.44 . . . no
C72 C73 C74 119.99 . . . no
C73 C74 C75 120.04 . . . no
C74 C75 C76 119.98 . . . no
N77 C76 C75 120.06 . . . yes
N78 C79 C80 119.98 . . . yes
C79 C80 C81 120.03 . . . no
C80 C81 C82 119.89 . . . no
C81 C82 C83 120.12 . . . no
N78 C83 C82 119.91 . . . yes
C82 C83 C84 125.79 . . . no
N78 C83 C84 114.30 . . . yes
N89 C84 C83 114.77 . . . yes
C83 C84 C85 125.23 . . . no
N89 C84 C85 120.00 . . . yes
C84 C85 C86 119.95 . . . no
C85 C86 C87 120.10 . . . no
C86 C87 C88 119.93 . . . no
N89 C88 C87 120.10 . . . yes
N90 C91 C92 120.04 . . . yes
C91 C92 C93 120.00 . . . no
C92 C93 C94 120.08 . . . no
C93 C94 C95 119.92 . . . no
N90 C95 C96 113.31 . . . yes
C94 C95 C96 126.63 . . . no
N90 C95 C94 120.06 . . . yes
N101 C96 C97 119.89 . . . yes
C95 C96 C97 124.28 . . . no
N101 C96 C95 115.82 . . . yes
C96 C97 C98 120.06 . . . no
C97 C98 C99 120.05 . . . no
C98 C99 C100 119.89 . . . no
N101 C100 C99 120.06 . . . yes
N66 C67 H67 119.98 . . . no
C68 C67 H67 120.01 . . . no
C69 C68 H68 120.03 . . . no
C67 C68 H68 120.01 . . . no
C68 C69 H69 119.87 . . . no
C70 C69 H69 120.04 . . . no
C69 C70 H70 120.11 . . . no
C71 C70 H70 119.94 . . . no
C72 C73 H73 119.99 . . . no
C74 C73 H73 120.03 . . . no
C75 C74 H74 119.86 . . . no
C73 C74 H74 120.11 . . . no
C76 C75 H75 119.97 . . . no
C74 C75 H75 120.05 . . . no
N77 C76 H76 119.96 . . . no
C75 C76 H76 119.99 . . . no
N78 C79 H79 120.13 . . . no
C80 C79 H79 119.90 . . . no
C79 C80 H80 120.06 . . . no
C81 C80 H80 119.91 . . . no
C82 C81 H81 120.15 . . . no
C80 C81 H81 119.97 . . . no
C83 C82 H82 119.97 . . . no
C81 C82 H82 119.91 . . . no
C86 C85 H85 120.17 . . . no
C84 C85 H85 119.88 . . . no
C87 C86 H86 119.98 . . . no
C85 C86 H86 119.92 . . . no
C86 C87 H87 120.02 . . . no
C88 C87 H87 120.05 . . . no
C87 C88 H88 119.98 . . . no
N89 C88 H88 119.92 . . . no
C92 C91 H91 119.97 . . . no
N90 C91 H91 119.99 . . . no
C91 C92 H92 119.98 . . . no
C93 C92 H92 120.02 . . . no
C94 C93 H93 119.88 . . . no
C92 C93 H93 120.04 . . . no
C95 C94 H94 119.97 . . . no
C93 C94 H94 120.11 . . . no
C98 C97 H97 120.10 . . . no
C96 C97 H97 119.85 . . . no
C99 C98 H98 119.98 . . . no
C97 C98 H98 119.97 . . . no
C98 C99 H99 119.94 . . . no
C100 C99 H99 120.17 . . . no
C99 C100 H100 119.85 . . . no
N101 C100 H100 120.10 . . . no
S1 C2 C7 120.5(5) . . . yes
S1 C2 C3 119.2(5) . . . yes
C3 C2 C7 119.97 . . . no
C2 C3 C4 120.01 . . . no
S4 C4 C3 122.1(6) . . . yes
S4 C4 C5 118.0(6) . . . yes
C3 C4 C5 119.90 . . . no
C4 C5 C6 120.09 . . . no
S8 C6 C7 121.6(6) . . . yes
C5 C6 C7 120.00 . . . no
S8 C6 C5 118.1(5) . . . yes
C2 C7 C6 120.03 . . . no
O7 C7 C6 121.7(8) . . . yes
O7 C7 C2 118.3(8) . . . yes
S8 C9 C10 118.9(4) . . . yes
S8 C9 C14 120.7(6) . . . yes
C10 C9 C14 120.09 . . . no
C9 C10 C11 119.89 . . . no
S11 C11 C10 120.0(5) . . . yes
C10 C11 C12 120.08 . . . no
S11 C11 C12 119.7(6) . . . yes
C11 C12 C13 120.03 . . . no
C12 C13 C14 119.99 . . . no
S15 C13 C12 119.3(5) . . . yes
S15 C13 C14 119.9(7) . . . yes
C9 C14 C13 119.92 . . . no
O14 C14 C13 119.5(8) . . . yes
O14 C14 C9 120.1(7) . . . yes
S15 C16 C17 118.4(5) . . . yes
C17 C16 C21 120.02 . . . no
S15 C16 C21 121.4(6) . . . yes
C16 C17 C18 119.97 . . . no
S18 C18 C17 119.4(6) . . . yes
C17 C18 C19 120.01 . . . no
S18 C18 C19 120.5(6) . . . yes
C18 C19 C20 120.02 . . . no
C19 C20 C21 120.03 . . . no
S22 C20 C19 119.8(6) . . . yes
S22 C20 C21 120.2(6) . . . yes
O21 C21 C20 118.1(8) . . . yes
O21 C21 C16 121.8(8) . . . yes
C16 C21 C20 119.96 . . . no
S22 C23 C24 117.9(4) . . . yes
S22 C23 C28 122.1(5) . . . yes
C24 C23 C28 119.97 . . . no
C23 C24 C25 119.98 . . . no
S25 C25 C24 119.3(5) . . . yes
C24 C25 C26 119.99 . . . no
S25 C25 C26 120.7(5) . . . yes
C25 C26 C27 120.04 . . . no
S1 C27 C26 119.0(4) . . . yes
C26 C27 C28 119.97 . . . no
S1 C27 C28 121.0(5) . . . yes
C23 C28 C27 120.05 . . . no
O28 C28 C23 117.5(6) . . . yes
O28 C28 C27 122.4(7) . . . yes
C2 C3 H3 119.97 . . . no
C4 C3 H3 120.03 . . . no
C6 C5 H5 119.95 . . . no
C4 C5 H5 119.96 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.11 . . . no
C13 C12 H12 119.96 . . . no
C11 C12 H12 120.01 . . . no
C18 C17 H17 120.06 . . . no
C16 C17 H17 119.97 . . . no
C18 C19 H19 120.03 . . . no
C20 C19 H19 119.95 . . . no
C23 C24 H24 120.10 . . . no
C25 C24 H24 119.92 . . . no
C25 C26 H26 119.98 . . . no
C27 C26 H26 119.98 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N30 1.918(7) . . yes
Co1 N41 1.940(6) . . yes
Co1 N42 1.894(9) . . yes
Co1 N53 1.903(7) . . yes
Co1 N54 1.949(8) . . yes
Co1 N65 1.910(9) . . yes
Co2 N66 1.914(7) . . yes
Co2 N77 1.903(8) . . yes
Co2 N78 1.933(7) . . yes
Co2 N89 1.935(7) . . yes
Co2 N90 1.926(7) . . yes
Co2 N101 1.909(6) . . yes
Cl1 O1B 1.34(3) . . yes
Cl1 O1C 1.58(3) . . yes
Cl1 O1D 1.38(2) . . yes
Cl1 O1A 1.44(2) . . yes
S1 C27 1.783(6) . . yes
S1 C2 1.761(7) . . yes
S4 O4B 1.40(2) . . yes
S4 C4 1.753(8) . . yes
S4 O4C 1.43(2) . . yes
S4 O4A 1.437(19) . . yes
S8 C9 1.785(6) . . yes
S8 C6 1.773(7) . . yes
S11 O11B 1.412(16) . . yes
S11 O11A 1.481(14) . . yes
S11 C11 1.764(8) . . yes
S11 O11C 1.488(16) . . yes
S15 C13 1.785(7) . . yes
S15 C16 1.787(7) . . yes
S18 O18B 1.434(12) . . yes
S18 O18C 1.482(15) . . yes
S18 O18A 1.430(16) . . yes
S18 C18 1.777(8) . . yes
S22 C20 1.765(9) . . yes
S22 C23 1.792(6) . . yes
S25 O25C 1.425(13) . . yes
S25 C25 1.797(7) . . yes
S25 O25B 1.436(15) . . yes
S25 O25A 1.381(14) . . yes
O7 C7 1.394(11) . . yes
O14 C14 1.337(14) . . yes
O21 C21 1.342(13) . . yes
O28 C28 1.386(9) . . yes
O7 H7 0.8206 . . no
O14 H14 0.8217 . . no
O28 H28 0.8211 . . no
O40 H402 0.8456 . . no
O40 H401 0.8449 . . no
N30 C31 1.3901 . . yes
N30 C35 1.3885 . . yes
N41 C40 1.3898 . . yes
N41 C36 1.3909 . . yes
N42 C43 1.3908 . . yes
N42 C47 1.3913 . . yes
N53 C48 1.3900 . . yes
N53 C52 1.3902 . . yes
N54 C55 1.3895 . . yes
N54 C59 1.3911 . . yes
N65 C64 1.3914 . . yes
N65 C60 1.3904 . . yes
O42 H421 0.7653 . . no
O42 H422 0.9045 . . no
N66 C71 1.3910 . . yes
N66 C67 1.3888 . . yes
N77 C72 1.3906 . . yes
N77 C76 1.3905 . . yes
N78 C79 1.3883 . . yes
N78 C83 1.3908 . . yes
N89 C84 1.3914 . . yes
N89 C88 1.3893 . . yes
N90 C91 1.3893 . . yes
N90 C95 1.3915 . . yes
N101 C100 1.3887 . . yes
N101 C96 1.3904 . . yes
O44 H441 0.9093 . . no
O44 H442 0.7456 . . no
O46 H462 0.7983 . . no
O46 H461 0.8851 . . no
C31 C32 1.3896 . . no
C32 C33 1.3902 . . no
C33 C34 1.3901 . . no
C34 C35 1.3904 . . no
C35 C36 1.4216 . . no
C36 C37 1.3888 . . no
C37 C38 1.3918 . . no
C38 C39 1.3896 . . no
C39 C40 1.3885 . . no
C43 C44 1.3917 . . no
C44 C45 1.3899 . . no
C45 C46 1.3908 . . no
C46 C47 1.3893 . . no
C47 C48 1.3750 . . no
C48 C49 1.3901 . . no
C49 C50 1.3910 . . no
C50 C51 1.3894 . . no
C51 C52 1.3901 . . no
C55 C56 1.3906 . . no
C56 C57 1.3910 . . no
C57 C58 1.3901 . . no
C58 C59 1.3883 . . no
C59 C60 1.3669 . . no
C60 C61 1.3897 . . no
C61 C62 1.3901 . . no
C62 C63 1.3897 . . no
C63 C64 1.3888 . . no
C31 H31 0.9293 . . no
C32 H32 0.9299 . . no
C33 H33 0.9308 . . no
C34 H34 0.9293 . . no
C37 H37 0.9305 . . no
C38 H38 0.9287 . . no
C39 H39 0.9300 . . no
C40 H40 0.9309 . . no
C43 H43 0.9288 . . no
C44 H44 0.9274 . . no
C45 H45 0.9312 . . no
C46 H46 0.9288 . . no
C49 H49 0.9287 . . no
C50 H50 0.9306 . . no
C51 H51 0.9309 . . no
C52 H52 0.9287 . . no
C55 H55 0.9303 . . no
C56 H56 0.9287 . . no
C57 H57 0.9307 . . no
C58 H58 0.9303 . . no
C61 H61 0.9297 . . no
C62 H62 0.9308 . . no
C63 H63 0.9303 . . no
C64 H64 0.9320 . . no
C67 C68 1.3903 . . no
C68 C69 1.3896 . . no
C69 C70 1.3890 . . no
C70 C71 1.3903 . . no
C71 C72 1.3963 . . no
C72 C73 1.3914 . . no
C73 C74 1.3895 . . no
C74 C75 1.3906 . . no
C75 C76 1.3894 . . no
C79 C80 1.3905 . . no
C80 C81 1.3912 . . no
C81 C82 1.3894 . . no
C82 C83 1.3895 . . no
C83 C84 1.4008 . . no
C84 C85 1.3903 . . no
C85 C86 1.3892 . . no
C86 C87 1.3899 . . no
C87 C88 1.3891 . . no
C91 C92 1.3900 . . no
C92 C93 1.3889 . . no
C93 C94 1.3896 . . no
C94 C95 1.3900 . . no
C95 C96 1.4083 . . no
C96 C97 1.3905 . . no
C97 C98 1.3887 . . no
C98 C99 1.3904 . . no
C99 C100 1.3905 . . no
C67 H67 0.9298 . . no
C68 H68 0.9290 . . no
C69 H69 0.9300 . . no
C70 H70 0.9305 . . no
C73 H73 0.9289 . . no
C74 H74 0.9309 . . no
C75 H75 0.9298 . . no
C76 H76 0.9289 . . no
C79 H79 0.9304 . . no
C80 H80 0.9318 . . no
C81 H81 0.9293 . . no
C82 H82 0.9304 . . no
C85 H85 0.9301 . . no
C86 H86 0.9302 . . no
C87 H87 0.9297 . . no
C88 H88 0.9299 . . no
C91 H91 0.9291 . . no
C92 H92 0.9304 . . no
C93 H93 0.9314 . . no
C94 H94 0.9291 . . no
C97 H97 0.9297 . . no
C98 H98 0.9305 . . no
C99 H99 0.9283 . . no
C100 H100 0.9297 . . no
C2 C7 1.3907 . . no
C2 C3 1.3896 . . no
C3 C4 1.3916 . . no
C4 C5 1.3891 . . no
C5 C6 1.3896 . . no
C6 C7 1.3883 . . no
C9 C14 1.3900 . . no
C9 C10 1.3904 . . no
C10 C11 1.3897 . . no
C11 C12 1.3891 . . no
C12 C13 1.3893 . . no
C13 C14 1.3911 . . no
C16 C21 1.3906 . . no
C16 C17 1.3901 . . no
C17 C18 1.3900 . . no
C18 C19 1.3874 . . no
C19 C20 1.3918 . . no
C20 C21 1.3874 . . no
C23 C24 1.3907 . . no
C23 C28 1.3902 . . no
C24 C25 1.3900 . . no
C25 C26 1.3908 . . no
C26 C27 1.3891 . . no
C27 C28 1.3900 . . no
C3 H3 0.9303 . . no
C5 H5 0.9308 . . no
C10 H10 0.9284 . . no
C12 H12 0.9314 . . no
C17 H17 0.9315 . . no
C19 H19 0.9304 . . no
C24 H24 0.9285 . . no
C26 H26 0.9296 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl1 H56 3.1029 . 3_656 no
S1 C6 3.590(7) . 3_766 no
S1 C79 3.544(9) . 4_554 no
S1 C80 3.552(9) . 4_554 no
S1 O7 2.965(12) . . no
S1 O28 3.072(9) . . no
S1 S8 3.612(5) . 3_766 no
S1 C5 3.471(8) . 3_766 no
S4 C61 3.551(12) . 3_666 no
S8 O7 3.070(11) . . no
S8 C76 3.396(9) . 2_756 no
S8 O14 3.014(12) . . no
S8 S1 3.612(5) . 3_766 no
S8 C75 3.342(11) . 2_756 no
S15 C94 3.383(10) . . no
S15 O21 3.060(12) . . no
S15 O14 2.994(12) . . no
S15 C93 3.450(12) . . no
S22 O21 2.928(12) . . no
S22 O28 2.997(9) . . no
S22 C97 3.462(10) . 3_756 no
S22 C98 3.502(10) . 3_756 no
S25 C44 3.427(11) . . no
S25 C43 3.517(10) . . no
S25 O46 3.46(3) . . no
S1 H7 3.1995 . . no
S4 H7 3.0473 . 3_766 no
S8 H7 3.1883 . . no
S11 H64 3.1644 . . no
S15 H67 2.9961 . . no
S15 H14 2.9496 . . no
S22 H88 3.1324 . 3_756 no
S22 H57 3.1289 . 1_655 no
S22 H28 3.0289 . . no
O1A C76 3.28(2) . . no
O1A C87 3.31(2) . . no
O1A C68 3.22(2) . 2_746 no
O1B C79 3.26(3) . 2_746 no
O1B C91 3.25(3) . 2_746 no
O1C C87 3.32(3) . . no
O1C C68 3.38(3) . 2_746 no
O1C C79 3.30(3) . 2_746 no
O1D C100 3.30(2) . . no
O1D C56 3.26(3) . 3_656 no
O1D C76 3.16(2) . . no
O4A C52 3.06(2) . 3_666 no
O4A C51 3.35(2) . 3_666 no
O4B O40 2.79(3) . 3_766 no
O4B C61 3.33(2) . 3_666 no
O4C C58 2.98(3) . 3_666 no
O4C O28 2.98(2) . 3_766 no
O7 C27 3.076(14) . . no
O7 S8 3.070(11) . . no
O7 S1 2.965(12) . . no
O7 C14 3.304(13) . . no
O7 C28 3.140(12) . . no
O7 C9 3.373(13) . . no
O7 O28 3.033(13) . . no
O7 O14 2.669(15) . . no
O11A C37 3.315(17) . . no
O11A C35 3.345(17) . . no
O11A C36 3.238(18) . . no
O11A C64 3.061(16) . . no
O11B C63 3.336(19) . . no
O11B C64 3.28(2) . . no
O11B C50 3.298(17) . 3_666 no
O11C C86 3.288(19) . 2_756 no
O14 S15 2.994(12) . . no
O14 O40 2.819(18) . . no
O14 S8 3.014(12) . . no
O14 O21 2.595(16) . . no
O14 O7 2.669(15) . . no
O18A C98 3.391(18) . . no
O18B C94 3.381(14) . 3_756 no
O18B C93 3.289(14) . 3_756 no
O18B C98 3.280(14) . . no
O18B C97 3.201(13) . . no
O18B O42 2.83(3) . . no
O18C O44 2.89(3) . . no
O21 S15 3.060(12) . . no
O21 O42 3.11(3) . 3_756 no
O21 O14 2.595(16) . . no
O21 S22 2.928(12) . . no
O21 C23 3.230(14) . . no
O21 C14 3.351(14) . . no
O21 C28 3.416(13) . . no
O25A C35 3.306(15) . . no
O25A O46 2.84(4) . . no
O25A C36 3.329(17) . . no
O25A C44 3.363(17) . . no
O25A C43 3.107(15) . . no
O25B C69 3.33(2) . 4_554 no
O25B C44 3.366(17) . . no
O25B O46 3.00(4) . . no
O25C C44 3.289(17) . . no
O25C C43 3.198(15) . . no
O25C C40 3.395(17) . . no
O25C C36 3.335(17) . . no
O28 S1 3.072(9) . . no
O28 S22 2.997(9) . . no
O28 O7 3.033(13) . . no
O28 O4C 2.98(2) . 3_766 no
O28 C57 3.182(12) . 1_655 no
O40 O14 2.819(18) . . no
O40 O4B 2.79(3) . 3_766 no
O42 O21 3.11(3) . 3_756 no
O42 O18B 2.83(3) . . no
O44 O18C 2.89(3) . . no
O44 C92 3.40(4) . 3_756 no
O44 O46 2.92(5) . . no
O46 O25B 3.00(4) . . no
O46 O44 2.92(5) . . no
O46 S25 3.46(3) . . no
O46 O25A 2.84(4) . . no
O1A H68 2.6938 . 2_746 no
O1A H76 2.5759 . . no
O1B H91 2.7608 . 2_746 no
O1C H87 2.7583 . . no
O1C H79 2.6247 . 2_746 no
O1D H76 2.8715 . . no
O1D H56 2.4131 . 3_656 no
O4A H52 2.4461 . 3_666 no
O4A H39 2.6645 . . no
O4B H402 2.8762 . 3_766 no
O4B H74 2.7477 . 4_554 no
O4B H3 2.5737 . . no
O4C H58 2.6964 . 3_666 no
O4C H5 2.7360 . . no
O4C H7 2.8806 . 3_766 no
O11A H12 2.9070 . . no
O11A H64 2.6366 . . no
O11B H50 2.4679 . 3_666 no
O11B H64 2.6446 . . no
O11B H63 2.7591 . . no
O11B H85 2.7362 . 2_756 no
O11B H10 2.5197 . . no
O11C H86 2.6195 . 2_756 no
O14 H7 2.8065 . . no
O14 H401 2.1114 . . no
O14 H402 2.8096 . . no
O18A H17 2.5673 . . no
O18A H33 2.7091 . . no
O18B H94 2.8622 . 3_756 no
O18B H93 2.6720 . 3_756 no
O18B H98 2.7280 . . no
O18B H97 2.5665 . . no
O18C H19 2.7000 . . no
O18C H441 1.9914 . . no
O21 H14 2.9183 . . no
O21 H401 2.7837 . . no
O21 H422 2.2311 . 3_756 no
O25A H24 2.7057 . . no
O25A H43 2.8547 . . no
O25B H462 2.8212 . . no
O25B H69 2.5355 . 4_554 no
O25C H26 2.6301 . . no
O28 H57 2.6188 . 1_655 no
O28 H80 2.6936 . 4_554 no
O40 H14 2.2557 . . no
O42 H93 2.8771 . 3_756 no
O42 H58 2.7689 . 3_656 no
O42 H98 2.9005 . . no
N30 H43 2.4450 . . no
N41 H64 2.5914 . . no
N42 H55 2.4512 . . no
N53 H40 2.4731 . . no
N54 H31 2.5847 . . no
N65 H52 2.5269 . . no
N66 H79 2.5180 . . no
N77 H100 2.4802 . . no
N78 H91 2.4749 . . no
N89 H76 2.4617 . . no
N90 H67 2.4986 . . no
N101 H88 2.5105 . . no
C2 C6 3.4420 . 3_766 no
C3 C7 3.5466 . 3_766 no
C5 S1 3.471(8) . 3_766 no
C6 C2 3.4420 . 3_766 no
C6 S1 3.590(7) . 3_766 no
C7 C3 3.5466 . 3_766 no
C9 O7 3.373(13) . . no
C10 C85 3.5284 . 2_756 no
C10 C38 3.5141 . . no
C14 O21 3.351(14) . . no
C14 O7 3.304(13) . . no
C16 C94 3.5249 . . no
C19 C24 3.5727 . . no
C23 O21 3.230(14) . . no
C24 C87 3.5190 . 3_756 no
C24 C19 3.5727 . . no
C26 C70 3.5977 . 4_554 no
C27 O7 3.076(14) . . no
C28 O7 3.140(12) . . no
C28 O21 3.416(13) . . no
C31 C43 3.4571 . . no
C31 C59 3.4983 . . no
C35 C43 3.4316 . . no
C35 O11A 3.345(17) . . no
C35 O25A 3.306(15) . . no
C36 O11A 3.238(18) . . no
C36 C64 3.5362 . . no
C36 O25C 3.335(17) . . no
C36 O25A 3.329(17) . . no
C37 O11A 3.315(17) . . no
C38 C10 3.5141 . . no
C40 C48 3.2998 . . no
C40 O25C 3.395(17) . . no
C40 C52 3.5021 . . no
C43 O25C 3.198(15) . . no
C43 C31 3.4571 . . no
C43 O25A 3.107(15) . . no
C43 S25 3.517(10) . . no
C43 C55 3.4344 . . no
C43 C35 3.4316 . . no
C44 O25A 3.363(17) . . no
C44 S25 3.427(11) . . no
C44 O25B 3.366(17) . . no
C44 O25C 3.289(17) . . no
C47 C55 3.4144 . . no
C48 C40 3.2998 . . no
C50 O11B 3.298(17) . 3_666 no
C51 O4A 3.35(2) . 3_666 no
C52 C60 3.4806 . . no
C52 C64 3.5215 . . no
C52 C40 3.5021 . . no
C52 O4A 3.06(2) . 3_666 no
C55 C47 3.4144 . . no
C55 C43 3.4344 . . no
C56 O1D 3.26(3) . 3_656 no
C57 O28 3.182(12) . 1_455 no
C58 O4C 2.98(3) . 3_666 no
C59 C31 3.4983 . . no
C60 C52 3.4806 . . no
C61 O4B 3.33(2) . 3_666 no
C61 S4 3.551(12) . 3_666 no
C63 O11B 3.336(19) . . no
C64 O11B 3.28(2) . . no
C64 C52 3.5215 . . no
C64 C36 3.5362 . . no
C64 O11A 3.061(16) . . no
C67 C95 3.5388 . . no
C67 C91 3.5430 . . no
C67 C79 3.5203 . . no
C68 O1A 3.22(2) . 2_756 no
C68 O1C 3.38(3) . 2_756 no
C69 O25B 3.33(2) . 4_555 no
C70 C26 3.5977 . 4_555 no
C71 C79 3.4741 . . no
C72 C100 3.4098 . . no
C75 S8 3.342(11) . 2_746 no
C76 C84 3.5038 . . no
C76 S8 3.396(9) . 2_746 no
C76 O1D 3.16(2) . . no
C76 C88 3.4351 . . no
C76 C100 3.4512 . . no
C76 O1A 3.28(2) . . no
C79 C71 3.4741 . . no
C79 O1C 3.30(3) . 2_756 no
C79 S1 3.544(9) . 4_555 no
C79 O1B 3.26(3) . 2_756 no
C79 C91 3.4757 . . no
C79 C67 3.5203 . . no
C80 S1 3.552(9) . 4_555 no
C83 C91 3.3708 . . no
C84 C76 3.5038 . . no
C85 C10 3.5284 . 2_746 no
C86 O11C 3.288(19) . 2_746 no
C87 O1C 3.32(3) . . no
C87 C24 3.5190 . 3_756 no
C87 O1A 3.31(2) . . no
C88 C96 3.3777 . . no
C88 C76 3.4351 . . no
C88 C100 3.5485 . . no
C91 C67 3.5430 . . no
C91 O1B 3.25(3) . 2_756 no
C91 C83 3.3708 . . no
C91 C79 3.4757 . . no
C92 O44 3.40(4) . 3_756 no
C93 S15 3.450(12) . . no
C93 O18B 3.289(14) . 3_756 no
C94 S15 3.383(10) . . no
C94 C16 3.5249 . . no
C94 O18B 3.381(14) . 3_756 no
C95 C67 3.5388 . . no
C96 C88 3.3777 . . no
C97 S22 3.462(10) . 3_756 no
C97 O18B 3.201(13) . . no
C98 O18B 3.280(14) . . no
C98 O18A 3.391(18) . . no
C98 S22 3.502(10) . 3_756 no
C100 C88 3.5485 . . no
C100 C76 3.4512 . . no
C100 O1D 3.30(2) . . no
C100 C72 3.4098 . . no
C3 H7 2.9752 . 3_766 no
C4 H7 2.7181 . 3_766 no
C4 H39 2.9413 . . no
C6 H38 2.9537 . . no
C7 H38 2.9369 . . no
C12 H68 2.9061 . . no
C19 H24 3.0339 . . no
C20 H24 2.9688 . . no
C21 H422 2.7804 . 3_756 no
C24 H87 2.7436 . 3_756 no
C31 H43 2.7712 . . no
C34 H37 2.7829 . . no
C35 H43 2.9224 . . no
C36 H64 2.9923 . . no
C37 H34 2.7471 . . no
C40 H64 2.9778 . . no
C43 H55 2.7939 . . no
C46 H49 2.7196 . . no
C47 H55 2.8524 . . no
C48 H40 2.7475 . . no
C49 H46 2.7343 . . no
C50 H82 2.8690 . 4_454 no
C52 H40 2.8442 . . no
C55 H31 3.0239 . . no
C57 H28 2.5514 . 1_455 no
C58 H61 2.6698 . . no
C58 H28 3.0974 . 1_455 no
C59 H31 2.9499 . . no
C60 H52 2.9273 . . no
C61 H58 2.6960 . . no
C64 H52 2.8984 . . no
C67 H79 2.8797 . . no
C70 H73 2.7817 . . no
C71 H79 2.9055 . . no
C72 H100 2.8303 . . no
C73 H70 2.7894 . . no
C74 H402 2.9299 . 2_746 no
C74 H3 3.0489 . 4_555 no
C75 H402 2.8965 . 2_746 no
C75 H14 3.0902 . 2_746 no
C76 H100 2.8363 . . no
C79 H91 2.7961 . . no
C80 H28 3.0539 . 4_555 no
C81 H5 2.8026 . 2_746 no
C82 H85 2.7597 . . no
C82 H10 3.0794 . 2_746 no
C83 H91 2.8515 . . no
C84 H76 2.9531 . . no
C85 H82 2.7649 . . no
C88 H76 2.7639 . . no
C91 H442 2.9984 . 3_756 no
C91 H67 2.8929 . . no
C92 H442 2.9075 . 3_756 no
C94 H97 2.7563 . . no
C94 H19 3.0844 . 3_756 no
C95 H67 2.9746 . . no
C96 H88 2.8483 . . no
C97 H94 2.7758 . . no
C100 H88 2.8837 . . no
H3 O4B 2.5737 . . no
H3 C74 3.0489 . 4_554 no
H5 O4C 2.7360 . . no
H5 C81 2.8026 . 2_756 no
H7 O4C 2.8806 . 3_766 no
H7 C3 2.9752 . 3_766 no
H7 S4 3.0473 . 3_766 no
H7 C4 2.7181 . 3_766 no
H7 S8 3.1883 . . no
H7 S1 3.1995 . . no
H7 O14 2.8065 . . no
H10 C82 3.0794 . 2_756 no
H10 O11B 2.5197 . . no
H12 O11A 2.9070 . . no
H14 O21 2.9183 . . no
H14 C75 3.0902 . 2_756 no
H14 H402 2.1291 . . no
H14 O40 2.2557 . . no
H14 S15 2.9496 . . no
H14 H75 2.3237 . 2_756 no
H14 H401 1.6895 . . no
H17 O18A 2.5673 . . no
H19 C94 3.0844 . 3_756 no
H19 O18C 2.7000 . . no
H19 H441 2.5672 . . no
H24 O25A 2.7057 . . no
H24 C20 2.9688 . . no
H24 C19 3.0339 . . no
H26 O25C 2.6301 . . no
H28 C58 3.0974 . 1_655 no
H28 H57 1.9800 . 1_655 no
H28 C57 2.5514 . 1_655 no
H28 C80 3.0539 . 4_554 no
H28 S22 3.0289 . . no
H28 H80 2.1551 . 4_554 no
H31 N54 2.5847 . . no
H31 C59 2.9499 . . no
H31 C55 3.0239 . . no
H33 O18A 2.7091 . . no
H34 C37 2.7471 . . no
H34 H37 2.2438 . . no
H37 C34 2.7829 . . no
H37 H34 2.2438 . . no
H38 C7 2.9369 . . no
H38 C6 2.9537 . . no
H39 O4A 2.6645 . . no
H39 C4 2.9413 . . no
H40 C48 2.7475 . . no
H40 N53 2.4731 . . no
H40 C52 2.8442 . . no
H43 O25A 2.8547 . . no
H43 C35 2.9224 . . no
H43 N30 2.4450 . . no
H43 C31 2.7712 . . no
H46 H49 2.2082 . . no
H46 C49 2.7343 . . no
H49 C46 2.7196 . . no
H49 H46 2.2082 . . no
H50 O11B 2.4679 . 3_666 no
H52 O4A 2.4461 . 3_666 no
H52 N65 2.5269 . . no
H52 C64 2.8984 . . no
H52 C60 2.9273 . . no
H55 C43 2.7939 . . no
H55 C47 2.8524 . . no
H55 N42 2.4512 . . no
H56 O1D 2.4131 . 3_656 no
H56 Cl1 3.1029 . 3_656 no
H57 S22 3.1289 . 1_455 no
H57 H28 1.9800 . 1_455 no
H57 O28 2.6188 . 1_455 no
H58 H61 2.1507 . . no
H58 O42 2.7689 . 3_656 no
H58 O4C 2.6964 . 3_666 no
H58 C61 2.6960 . . no
H61 C58 2.6698 . . no
H61 H58 2.1507 . . no
H63 O11B 2.7591 . . no
H64 C36 2.9923 . . no
H64 S11 3.1644 . . no
H64 C40 2.9778 . . no
H64 O11B 2.6446 . . no
H64 N41 2.5914 . . no
H64 O11A 2.6366 . . no
H67 C91 2.8929 . . no
H67 N90 2.4986 . . no
H67 S15 2.9961 . . no
H67 C95 2.9746 . . no
H68 O1A 2.6938 . 2_756 no
H68 C12 2.9061 . . no
H69 O25B 2.5355 . 4_555 no
H70 H73 2.2756 . . no
H70 C73 2.7894 . . no
H73 H70 2.2756 . . no
H73 C70 2.7817 . . no
H74 O4B 2.7477 . 4_555 no
H74 H402 2.3660 . 2_746 no
H75 H14 2.3237 . 2_746 no
H75 H402 2.2996 . 2_746 no
H76 O1D 2.8715 . . no
H76 C84 2.9531 . . no
H76 N89 2.4617 . . no
H76 C88 2.7639 . . no
H76 O1A 2.5759 . . no
H79 C71 2.9055 . . no
H79 N66 2.5180 . . no
H79 O1C 2.6247 . 2_756 no
H79 C67 2.8797 . . no
H80 O28 2.6936 . 4_555 no
H80 H28 2.1551 . 4_555 no
H82 C50 2.8690 . 4_655 no
H82 H85 2.2435 . . no
H82 C85 2.7649 . . no
H85 H82 2.2435 . . no
H85 C82 2.7597 . . no
H85 O11B 2.7362 . 2_746 no
H86 O11C 2.6195 . 2_746 no
H87 O1C 2.7583 . . no
H87 C24 2.7436 . 3_756 no
H88 C100 2.8837 . . no
H88 S22 3.1324 . 3_756 no
H88 N101 2.5105 . . no
H88 C96 2.8483 . . no
H91 N78 2.4749 . . no
H91 C79 2.7961 . . no
H91 O1B 2.7608 . 2_756 no
H91 C83 2.8515 . . no
H93 O42 2.8771 . 3_756 no
H93 O18B 2.6720 . 3_756 no
H94 C97 2.7758 . . no
H94 O18B 2.8622 . 3_756 no
H94 H97 2.2465 . . no
H97 C94 2.7563 . . no
H97 O18B 2.5665 . . no
H97 H94 2.2465 . . no
H98 O18B 2.7280 . . no
H98 O42 2.9005 . . no
H100 C72 2.8303 . . no
H100 N77 2.4802 . . no
H100 C76 2.8363 . . no
H401 O21 2.7837 . . no
H401 H14 1.6895 . . no
H401 O14 2.1114 . . no
H402 H75 2.2996 . 2_756 no
H402 C74 2.9299 . 2_756 no
H402 H74 2.3660 . 2_756 no
H402 O4B 2.8762 . 3_766 no
H402 O14 2.8096 . . no
H402 C75 2.8965 . 2_756 no
H402 H14 2.1291 . . no
H422 O21 2.2311 . 3_756 no
H422 C21 2.7804 . 3_756 no
H441 H19 2.5672 . . no
H441 O18C 1.9914 . . no
H442 C91 2.9984 . 3_756 no
H442 C92 2.9075 . 3_756 no
H462 O25B 2.8212 . . no
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
_geom_hbond_publ_flag
O14 H14 O40 0.8200 2.2600 2.819(18) 126.00 . yes
O40 H401 O14 0.8400 2.1100 2.819(18) 141.00 . yes
O42 H422 O21 0.9000 2.2300 3.11(3) 165.00 3_756 yes
O44 H441 O18C 0.9100 1.9900 2.89(3) 170.00 . yes
C3 H3 O4B 0.9300 2.5700 2.920(19) 103.00 . yes
C10 H10 O11B 0.9300 2.5200 2.890(16) 104.00 . yes
C17 H17 O18A 0.9300 2.5700 2.915(16) 103.00 . yes
C31 H31 N54 0.9300 2.5800 3.0547 112.00 . yes
C40 H40 N53 0.9300 2.4700 2.9551 112.00 . yes
C43 H43 N30 0.9300 2.4500 2.9252 112.00 . yes
C50 H50 O11B 0.9300 2.4700 3.298(17) 149.00 3_666 yes
C52 H52 N65 0.9300 2.5300 2.9893 111.00 . yes
C52 H52 O4A 0.9300 2.4500 3.06(2) 123.00 3_666 yes
C55 H55 N42 0.9300 2.4500 2.9269 112.00 . yes
C56 H56 O1D 0.9300 2.4100 3.26(3) 151.00 3_656 yes
C64 H64 N41 0.9300 2.5900 3.0647 112.00 . yes
C67 H67 N90 0.9300 2.5000 2.9899 113.00 . yes
C69 H69 O25B 0.9300 2.5400 3.33(2) 144.00 4_555 yes
C76 H76 O1A 0.9300 2.5800 3.28(2) 133.00 . yes
C76 H76 N89 0.9300 2.4600 2.9536 113.00 . yes
C79 H79 N66 0.9300 2.5200 3.0009 113.00 . yes
C88 H88 N101 0.9300 2.5100 2.9880 112.00 . yes
C91 H91 N78 0.9300 2.4700 2.9551 112.00 . yes
C97 H97 O18B 0.9300 2.5700 3.201(13) 126.00 . yes
C100 H100 N77 0.9300 2.4800 2.9493 111.00 . yes
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
N41 Co1 N30 C31 179.5(11) . . . . no
N42 Co1 N30 C31 -91.0(11) . . . . no
N54 Co1 N30 C31 0.7(11) . . . . no
N65 Co1 N30 C31 83.6(11) . . . . no
N41 Co1 N30 C35 0.6(7) . . . . no
N42 Co1 N30 C35 90.1(8) . . . . no
N54 Co1 N30 C35 -178.2(8) . . . . no
N65 Co1 N30 C35 -95.3(8) . . . . no
N30 Co1 N41 C36 -0.8(8) . . . . no
N42 Co1 N41 C36 -93.9(7) . . . . no
N53 Co1 N41 C36 -177.7(7) . . . . no
N65 Co1 N41 C36 88.1(8) . . . . no
N30 Co1 N41 C40 -179.7(9) . . . . no
N42 Co1 N41 C40 87.3(9) . . . . no
N53 Co1 N41 C40 3.5(9) . . . . no
N65 Co1 N41 C40 -90.7(9) . . . . no
N30 Co1 N42 C43 5.8(8) . . . . no
N41 Co1 N42 C43 89.9(8) . . . . no
N53 Co1 N42 C43 -177.2(8) . . . . no
N54 Co1 N42 C43 -89.3(8) . . . . no
N30 Co1 N42 C47 -173.5(6) . . . . no
N41 Co1 N42 C47 -89.3(6) . . . . no
N53 Co1 N42 C47 3.5(6) . . . . no
N54 Co1 N42 C47 91.5(6) . . . . no
N41 Co1 N53 C48 82.7(7) . . . . no
N42 Co1 N53 C48 -6.8(7) . . . . no
N54 Co1 N53 C48 -98.5(7) . . . . no
N65 Co1 N53 C48 178.8(7) . . . . no
N41 Co1 N53 C52 -91.8(9) . . . . no
N42 Co1 N53 C52 178.6(9) . . . . no
N54 Co1 N53 C52 87.0(9) . . . . no
N65 Co1 N53 C52 4.2(9) . . . . no
N30 Co1 N54 C55 -92.9(9) . . . . no
N42 Co1 N54 C55 0.3(9) . . . . no
N53 Co1 N54 C55 84.1(9) . . . . no
N65 Co1 N54 C55 178.2(9) . . . . no
N30 Co1 N54 C59 87.8(8) . . . . no
N42 Co1 N54 C59 -179.1(8) . . . . no
N53 Co1 N54 C59 -95.3(8) . . . . no
N65 Co1 N54 C59 -1.1(7) . . . . no
N30 Co1 N65 C60 -93.0(7) . . . . no
N41 Co1 N65 C60 -177.1(7) . . . . no
N53 Co1 N65 C60 89.7(8) . . . . no
N54 Co1 N65 C60 2.0(7) . . . . no
N30 Co1 N65 C64 87.1(10) . . . . no
N41 Co1 N65 C64 3.0(10) . . . . no
N53 Co1 N65 C64 -90.2(10) . . . . no
N54 Co1 N65 C64 -177.8(10) . . . . no
N89 Co2 N90 C91 -86.5(7) . . . . no
N101 Co2 N90 C91 179.5(7) . . . . no
N66 Co2 N90 C95 -92.8(6) . . . . no
N78 Co2 N90 C95 172.3(5) . . . . no
N89 Co2 N90 C95 89.7(5) . . . . no
N101 Co2 N90 C95 -4.3(5) . . . . no
N66 Co2 N101 C96 99.3(6) . . . . no
N77 Co2 N101 C96 -177.8(5) . . . . no
N89 Co2 N101 C96 -83.9(5) . . . . no
N90 Co2 N101 C96 4.2(5) . . . . no
N66 Co2 N101 C100 -83.8(7) . . . . no
N77 Co2 N101 C100 -0.8(7) . . . . no
N89 Co2 N101 C100 93.1(7) . . . . no
N90 Co2 N101 C100 -178.8(7) . . . . no
N66 Co2 N78 C79 -4.6(7) . . . . no
N77 Co2 N78 C79 -87.6(6) . . . . no
N89 Co2 N78 C79 178.7(7) . . . . no
N90 Co2 N78 C79 90.5(6) . . . . no
N66 Co2 N78 C83 179.5(6) . . . . no
N77 Co2 N78 C83 96.5(6) . . . . no
N89 Co2 N78 C83 2.8(5) . . . . no
N90 Co2 N78 C83 -85.3(6) . . . . no
N77 Co2 N89 C84 -91.7(6) . . . . no
N78 Co2 N89 C84 -1.7(5) . . . . no
N90 Co2 N89 C84 91.2(5) . . . . no
N101 Co2 N89 C84 175.1(5) . . . . no
N77 Co2 N89 C88 88.0(7) . . . . no
N78 Co2 N89 C88 178.0(7) . . . . no
N90 Co2 N89 C88 -89.1(7) . . . . no
N77 Co2 N66 C67 -179.8(8) . . . . no
N78 Co2 N66 C67 90.3(7) . . . . no
N90 Co2 N66 C67 -2.9(8) . . . . no
N101 Co2 N66 C67 -86.7(7) . . . . no
N77 Co2 N66 C71 2.1(6) . . . . no
N78 Co2 N66 C71 -87.8(6) . . . . no
N90 Co2 N66 C71 179.0(6) . . . . no
N101 Co2 N66 C71 95.2(6) . . . . no
N66 Co2 N77 C72 -0.4(6) . . . . no
N78 Co2 N77 C72 94.2(6) . . . . no
N89 Co2 N77 C72 177.0(6) . . . . no
N101 Co2 N77 C72 -89.0(6) . . . . no
N66 Co2 N77 C76 176.8(8) . . . . no
N78 Co2 N77 C76 -88.6(8) . . . . no
N89 Co2 N77 C76 -5.8(8) . . . . no
N101 Co2 N77 C76 88.2(8) . . . . no
N101 Co2 N89 C88 -5.2(7) . . . . no
N66 Co2 N90 C91 91.0(7) . . . . no
N78 Co2 N90 C91 -3.9(7) . . . . no
C2 S1 C27 C26 70.0(7) . . . . no
C27 S1 C2 C3 -118.2(6) . . . . no
C2 S1 C27 C28 -111.8(7) . . . . no
C27 S1 C2 C7 67.5(7) . . . . no
O4C S4 C4 C3 -136.1(11) . . . . no
O4B S4 C4 C5 171.9(9) . . . . no
O4C S4 C4 C5 45.6(11) . . . . no
O4A S4 C4 C5 -65.3(12) . . . . no
O4B S4 C4 C3 -9.8(11) . . . . no
O4A S4 C4 C3 113.0(12) . . . . no
C9 S8 C6 C7 -76.3(7) . . . . no
C9 S8 C6 C5 110.6(6) . . . . no
C6 S8 C9 C14 102.0(7) . . . . no
C6 S8 C9 C10 -84.5(7) . . . . no
O11B S11 C11 C12 -170.8(12) . . . . no
O11C S11 C11 C12 64.7(11) . . . . no
O11A S11 C11 C10 125.2(9) . . . . no
O11C S11 C11 C10 -119.6(10) . . . . no
O11A S11 C11 C12 -50.5(10) . . . . no
O11B S11 C11 C10 4.8(13) . . . . no
C13 S15 C16 C21 79.9(7) . . . . no
C13 S15 C16 C17 -105.2(7) . . . . no
C16 S15 C13 C14 -99.1(9) . . . . no
C16 S15 C13 C12 91.1(10) . . . . no
O18B S18 C18 C19 87.5(8) . . . . no
O18A S18 C18 C19 -156.1(9) . . . . no
O18A S18 C18 C17 25.2(9) . . . . no
O18C S18 C18 C19 -33.9(9) . . . . no
O18B S18 C18 C17 -91.2(8) . . . . no
O18C S18 C18 C17 147.4(8) . . . . no
C20 S22 C23 C24 -64.0(7) . . . . no
C23 S22 C20 C21 -75.0(7) . . . . no
C20 S22 C23 C28 116.9(7) . . . . no
C23 S22 C20 C19 103.0(7) . . . . no
O25B S25 C25 C24 -80.8(11) . . . . no
O25C S25 C25 C26 -27.2(10) . . . . no
O25B S25 C25 C26 96.4(11) . . . . no
O25A S25 C25 C26 -145.2(9) . . . . no
O25A S25 C25 C24 37.6(10) . . . . no
O25C S25 C25 C24 155.6(8) . . . . no
Co1 N30 C35 C34 179.0(8) . . . . no
C31 N30 C35 C34 0.06 . . . . no
Co1 N30 C35 C36 -0.2(12) . . . . no
C35 N30 C31 C32 -0.03 . . . . no
Co1 N30 C31 C32 -178.8(11) . . . . no
C31 N30 C35 C36 -179.19 . . . . no
C36 N41 C40 C39 0.08 . . . . no
Co1 N41 C40 C39 178.9(9) . . . . no
Co1 N41 C36 C37 -178.9(8) . . . . no
Co1 N41 C36 C35 0.9(11) . . . . no
C40 N41 C36 C37 0.06 . . . . no
C40 N41 C36 C35 179.84 . . . . no
Co1 N42 C47 C48 0.6(9) . . . . no
C43 N42 C47 C48 -178.73 . . . . no
Co1 N42 C43 C44 -179.2(7) . . . . no
C43 N42 C47 C46 -0.09 . . . . no
Co1 N42 C47 C46 179.2(8) . . . . no
C47 N42 C43 C44 0.00 . . . . no
Co1 N53 C48 C47 9.1(10) . . . . no
Co1 N53 C52 C51 174.3(8) . . . . no
C52 N53 C48 C49 -0.10 . . . . no
C48 N53 C52 C51 0.09 . . . . no
Co1 N53 C48 C49 -175.1(7) . . . . no
C52 N53 C48 C47 -175.87 . . . . no
C55 N54 C59 C58 -0.21 . . . . no
C59 N54 C55 C56 0.13 . . . . no
Co1 N54 C55 C56 -179.2(9) . . . . no
C55 N54 C59 C60 -179.45 . . . . no
Co1 N54 C59 C60 -0.1(12) . . . . no
Co1 N54 C59 C58 179.2(8) . . . . no
C60 N65 C64 C63 0.00 . . . . no
C64 N65 C60 C61 0.00 . . . . no
Co1 N65 C60 C59 -2.7(12) . . . . no
C64 N65 C60 C59 177.15 . . . . no
Co1 N65 C60 C61 -179.9(9) . . . . no
Co1 N65 C64 C63 179.9(10) . . . . no
Co2 N66 C71 C72 -3.4(10) . . . . no
C67 N66 C71 C72 178.39 . . . . no
C67 N66 C71 C70 -0.08 . . . . no
Co2 N66 C71 C70 178.1(7) . . . . no
Co2 N66 C67 C68 -177.9(7) . . . . no
C71 N66 C67 C68 0.08 . . . . no
Co2 N77 C72 C71 -1.4(10) . . . . no
C72 N77 C76 C75 0.27 . . . . no
C76 N77 C72 C73 -0.17 . . . . no
C76 N77 C72 C71 -178.79 . . . . no
Co2 N77 C76 C75 -176.8(7) . . . . no
Co2 N77 C72 C73 177.2(6) . . . . no
Co2 N78 C83 C84 -3.4(8) . . . . no
Co2 N78 C79 C80 -175.7(6) . . . . no
C83 N78 C79 C80 -0.05 . . . . no
Co2 N78 C83 C82 176.2(6) . . . . no
C79 N78 C83 C84 -179.52 . . . . no
C79 N78 C83 C82 0.10 . . . . no
C88 N89 C84 C85 0.25 . . . . no
C84 N89 C88 C87 -0.20 . . . . no
Co2 N89 C88 C87 -179.9(7) . . . . no
Co2 N89 C84 C83 0.3(8) . . . . no
Co2 N89 C84 C85 180.0(6) . . . . no
C88 N89 C84 C83 -179.39 . . . . no
C95 N90 C91 C92 0.00 . . . . no
Co2 N90 C95 C96 3.4(8) . . . . no
C91 N90 C95 C94 0.00 . . . . no
C91 N90 C95 C96 179.87 . . . . no
Co2 N90 C95 C94 -176.4(6) . . . . no
Co2 N90 C91 C92 176.0(6) . . . . no
Co2 N101 C100 H100 3.21 . . . . no
C96 N101 C100 H100 179.97 . . . . no
N30 C31 C32 C33 0.00 . . . . no
C31 C32 C33 C34 0.00 . . . . no
C32 C33 C34 C35 0.03 . . . . no
C33 C34 C35 N30 -0.05 . . . . no
C33 C34 C35 C36 179.15 . . . . no
C34 C35 C36 C37 0.07 . . . . no
N30 C35 C36 N41 -0.47 . . . . no
C34 C35 C36 N41 -179.69 . . . . no
N30 C35 C36 C37 179.30 . . . . no
N41 C36 C37 C38 -0.04 . . . . no
C35 C36 C37 C38 -179.80 . . . . no
C36 C37 C38 C39 -0.10 . . . . no
C37 C38 C39 C40 0.24 . . . . no
C38 C39 C40 N41 -0.23 . . . . no
N42 C43 C44 C45 0.09 . . . . no
C43 C44 C45 C46 -0.09 . . . . no
C44 C45 C46 C47 0.00 . . . . no
C45 C46 C47 N42 0.09 . . . . no
C45 C46 C47 C48 178.54 . . . . no
N42 C47 C48 N53 -6.37 . . . . no
C46 C47 C48 C49 -0.49 . . . . no
N42 C47 C48 C49 178.05 . . . . no
C46 C47 C48 N53 175.09 . . . . no
C47 C48 C49 C50 175.43 . . . . no
N53 C48 C49 C50 0.03 . . . . no
C48 C49 C50 C51 0.05 . . . . no
C49 C50 C51 C52 -0.05 . . . . no
C50 C51 C52 N53 -0.02 . . . . no
N54 C55 C56 C57 -0.03 . . . . no
C55 C56 C57 C58 0.00 . . . . no
C56 C57 C58 C59 -0.09 . . . . no
C57 C58 C59 C60 179.32 . . . . no
C57 C58 C59 N54 0.19 . . . . no
N54 C59 C60 C61 178.88 . . . . no
N54 C59 C60 N65 1.84 . . . . no
C58 C59 C60 C61 -0.29 . . . . no
C58 C59 C60 N65 -177.34 . . . . no
N65 C60 C61 C62 -0.03 . . . . no
C59 C60 C61 C62 -177.00 . . . . no
C60 C61 C62 C63 0.03 . . . . no
C61 C62 C63 C64 0.00 . . . . no
C62 C63 C64 N65 0.00 . . . . no
N66 C67 C68 C69 -0.03 . . . . no
C67 C68 C69 C70 0.00 . . . . no
C68 C69 C70 C71 0.00 . . . . no
C69 C70 C71 C72 -178.21 . . . . no
C69 C70 C71 N66 0.04 . . . . no
N66 C71 C72 N77 3.10 . . . . no
C70 C71 C72 C73 2.91 . . . . no
N66 C71 C72 C73 -175.43 . . . . no
C70 C71 C72 N77 -178.56 . . . . no
N77 C72 C73 C74 0.07 . . . . no
C71 C72 C73 C74 178.53 . . . . no
C72 C73 C74 C75 -0.07 . . . . no
C73 C74 C75 C76 0.17 . . . . no
C74 C75 C76 N77 -0.27 . . . . no
N78 C79 C80 C81 -0.05 . . . . no
C79 C80 C81 C82 0.11 . . . . no
C80 C81 C82 C83 -0.06 . . . . no
C81 C82 C83 C84 179.53 . . . . no
C81 C82 C83 N78 -0.05 . . . . no
C82 C83 C84 C85 2.77 . . . . no
C82 C83 C84 N89 -177.62 . . . . no
N78 C83 C84 C85 -177.64 . . . . no
N78 C83 C84 N89 1.98 . . . . no
C83 C84 C85 C86 179.45 . . . . no
N89 C84 C85 C86 -0.15 . . . . no
C84 C85 C86 C87 0.00 . . . . no
C85 C86 C87 C88 0.05 . . . . no
C86 C87 C88 N89 0.05 . . . . no
N90 C91 C92 C93 0.00 . . . . no
C91 C92 C93 C94 0.00 . . . . no
C92 C93 C94 C95 0.00 . . . . no
C93 C94 C95 N90 0.00 . . . . no
C93 C94 C95 C96 -179.86 . . . . no
N90 C95 C96 N101 0.06 . . . . no
N90 C95 C96 C97 179.45 . . . . no
C94 C95 C96 N101 179.92 . . . . no
C94 C95 C96 C97 -0.69 . . . . no
N101 C96 C97 C98 0.12 . . . . no
C95 C96 C97 C98 -179.24 . . . . no
C96 C97 C98 C99 -0.13 . . . . no
C97 C98 C99 C100 0.13 . . . . no
C98 C99 C100 N101 -0.12 . . . . no
S1 C2 C7 C6 174.4(6) . . . . no
C3 C2 C7 C6 0.13 . . . . no
C3 C2 C7 O7 179.7(7) . . . . no
S1 C2 C3 C4 -174.4(6) . . . . no
S1 C2 C7 O7 -6.1(10) . . . . no
C7 C2 C3 C4 -0.06 . . . . no
C2 C3 C4 S4 -178.3(6) . . . . no
C2 C3 C4 C5 -0.02 . . . . no
S4 C4 C5 C6 178.3(6) . . . . no
C3 C4 C5 C6 0.02 . . . . no
C4 C5 C6 C7 0.07 . . . . no
C4 C5 C6 S8 173.3(6) . . . . no
S8 C6 C7 O7 7.3(10) . . . . no
C5 C6 C7 O7 -179.7(7) . . . . no
C5 C6 C7 C2 -0.13 . . . . no
S8 C6 C7 C2 -173.1(6) . . . . no
S8 C9 C10 C11 -173.7(7) . . . . no
C10 C9 C14 C13 0.00 . . . . no
S8 C9 C14 C13 173.5(8) . . . . no
C10 C9 C14 O14 172.1(9) . . . . no
S8 C9 C14 O14 -14.4(12) . . . . no
C14 C9 C10 C11 -0.13 . . . . no
C9 C10 C11 C12 0.11 . . . . no
C9 C10 C11 S11 -175.5(7) . . . . no
S11 C11 C12 C13 175.6(8) . . . . no
C10 C11 C12 C13 0.02 . . . . no
C11 C12 C13 S15 169.7(8) . . . . no
C11 C12 C13 C14 -0.13 . . . . no
C12 C13 C14 C9 0.11 . . . . no
C12 C13 C14 O14 -172.0(10) . . . . no
S15 C13 C14 C9 -169.7(7) . . . . no
S15 C13 C14 O14 18.2(14) . . . . no
S15 C16 C21 O21 -8.5(11) . . . . no
C17 C16 C21 C20 -0.02 . . . . no
C21 C16 C17 C18 0.00 . . . . no
C17 C16 C21 O21 176.8(8) . . . . no
S15 C16 C17 C18 -174.9(6) . . . . no
S15 C16 C21 C20 174.7(6) . . . . no
C16 C17 C18 S18 178.8(6) . . . . no
C16 C17 C18 C19 0.08 . . . . no
S18 C18 C19 C20 -178.8(6) . . . . no
C17 C18 C19 C20 -0.15 . . . . no
C18 C19 C20 C21 0.14 . . . . no
C18 C19 C20 S22 -177.9(6) . . . . no
S22 C20 C21 O21 1.1(11) . . . . no
C19 C20 C21 O21 -177.0(8) . . . . no
S22 C20 C21 C16 178.0(6) . . . . no
C19 C20 C21 C16 -0.05 . . . . no
C24 C23 C28 C27 -0.03 . . . . no
S22 C23 C24 C25 -179.1(6) . . . . no
C24 C23 C28 O28 -179.2(7) . . . . no
C28 C23 C24 C25 0.03 . . . . no
S22 C23 C28 C27 179.0(6) . . . . no
S22 C23 C28 O28 -0.1(10) . . . . no
C23 C24 C25 C26 0.00 . . . . no
C23 C24 C25 S25 177.2(6) . . . . no
C24 C25 C26 C27 -0.03 . . . . no
S25 C25 C26 C27 -177.2(7) . . . . no
C25 C26 C27 C28 0.03 . . . . no
C25 C26 C27 S1 178.2(7) . . . . no
S1 C27 C28 O28 1.0(10) . . . . no
C26 C27 C28 C23 0.00 . . . . no
S1 C27 C28 C23 -178.1(6) . . . . no
C26 C27 C28 O28 179.1(7) . . . . no
