#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:33:25 +0300 (Sun, 05 May 2024) $
#$Revision: 291603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715610.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_7715610
loop_
_publ_author_name
'Barrios, Leoní A'
'Capó, Nuria'
'Boulehjour, Hanae'
'Reta, Daniel'
'Tejedor, Inés'
'Roubeau, Olivier'
'Aromí, Guillem'
_publ_section_title
;
 Modulated spin dynamics of [Co₂] coordination helicates
 via differential strand composition.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7611
_journal_page_last               7618
_journal_paper_doi               10.1039/d4dt00629a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'(C90 H72 Co2 N18), 4(Cl O4), 0.5(C4 H10 O), 9(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C101 H117 Cl4 Co2 N18 O27.5'
_chemical_formula_weight         2282.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-27 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.966(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9697(11)
_cell_length_b                   18.0372(10)
_cell_length_c                   27.1574(12)
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      2.35
_cell_volume                     11209.3(10)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       'φ and ω rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        22.985
_diffrn_reflns_theta_max         22.986
_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       rod
_exptl_crystal_F_000             4733
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1508
_refine_ls_number_reflns         15564
_refine_ls_number_restraints     429
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1342P)²+70.9973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10593
_reflns_number_total             15564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00629a2.cif
_cod_data_source_block           1963NC18_a
_cod_depositor_comments
'Adding full bibliography for 7715609--7715610.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715610
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25888(4) 0.34930(5) 0.33659(3) 0.0241(3) Uani 1 1 d . . . . .
Co2 Co 0.75455(4) 0.33900(6) 0.33998(4) 0.0304(3) Uani 1 1 d . . . . .
N1 N 0.2144(2) 0.4194(3) 0.3863(2) 0.0281(14) Uani 1 1 d . . . . .
N2 N 0.3027(2) 0.4527(3) 0.3335(2) 0.0267(14) Uani 1 1 d . . . . .
N3 N 0.3446(2) 0.4852(4) 0.3080(2) 0.0308(15) Uani 1 1 d . . . . .
H3A H 0.365028 0.461737 0.286922 0.037 Uiso 1 1 calc R U . . .
N4 N 0.6583(2) 0.4416(3) 0.2766(2) 0.0291(14) Uani 1 1 d . . . . .
H4B H 0.638851 0.458213 0.300801 0.035 Uiso 1 1 calc R U . . .
N5 N 0.7015(2) 0.3897(4) 0.2824(2) 0.0312(15) Uani 1 1 d . . . . .
N6 N 0.7923(2) 0.3023(4) 0.2750(2) 0.0357(16) Uani 1 1 d . . . . .
N7 N 0.2071(2) 0.2574(3) 0.3559(2) 0.0252(14) Uani 1 1 d . . . . .
N8 N 0.3099(2) 0.2992(3) 0.3965(2) 0.0260(14) Uani 1 1 d D . . . .
N9 N 0.3618(2) 0.3092(4) 0.4235(2) 0.0290(14) Uani 1 1 d D . . . .
H9A H 0.388413 0.341442 0.416064 0.035 Uiso 1 1 calc R U . . .
N10 N 0.6770(2) 0.3858(4) 0.4285(2) 0.0312(15) Uani 1 1 d . . . . .
H10B H 0.655317 0.345722 0.429141 0.037 Uiso 1 1 calc R U . . .
N11 N 0.7184(2) 0.3957(4) 0.3974(2) 0.0309(15) Uani 1 1 d . . . . .
N13 N 0.2055(2) 0.3788(3) 0.2706(2) 0.0254(14) Uani 1 1 d . . . . .
N14 N 0.2974(2) 0.2918(3) 0.2816(2) 0.0241(13) Uani 1 1 d . . . . .
N15 N 0.3407(2) 0.2414(3) 0.2782(2) 0.0239(13) Uani 1 1 d . . . . .
H15A H 0.364607 0.226554 0.303264 0.029 Uiso 1 1 calc R U . . .
N16 N 0.6616(2) 0.2056(4) 0.3207(2) 0.0360(16) Uani 1 1 d . . . . .
H16B H 0.637118 0.226678 0.298225 0.043 Uiso 1 1 calc R U . . .
N17 N 0.7083(2) 0.2397(4) 0.3438(2) 0.0321(15) Uani 1 1 d . . . . .
N18 N 0.8102(2) 0.2751(4) 0.3916(2) 0.0329(15) Uani 1 1 d . . . . .
C1 C 0.1703(3) 0.4010(5) 0.4140(3) 0.0315(18) Uani 1 1 d . . . . .
H1A H 0.153151 0.353197 0.409852 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1494(3) 0.4485(4) 0.4477(3) 0.0293(17) Uani 1 1 d . . . . .
H2A H 0.118290 0.433127 0.466182 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1727(3) 0.5176(5) 0.4549(3) 0.0310(18) Uani 1 1 d . . . . .
C4 C 0.2181(3) 0.5377(4) 0.4264(2) 0.0260(16) Uani 1 1 d . . . . .
H4A H 0.236010 0.584978 0.430508 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2366(3) 0.4887(4) 0.3924(3) 0.0252(16) Uani 1 1 d . . . . .
C6 C 0.2827(3) 0.5065(4) 0.3606(3) 0.0261(17) Uani 1 1 d . . . . .
C7 C 0.3106(3) 0.5735(4) 0.3529(3) 0.0295(17) Uani 1 1 d . . . . .
H7A H 0.303685 0.620149 0.367585 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3506(3) 0.5570(4) 0.3191(3) 0.0269(17) Uani 1 1 d . . . . .
C9 C 0.3933(3) 0.6068(4) 0.2991(2) 0.0262(16) Uani 1 1 d . . . . .
C10 C 0.3871(3) 0.6829(4) 0.3055(3) 0.0298(17) Uani 1 1 d . . . . .
H10A H 0.355827 0.701689 0.322519 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4264(3) 0.7306(4) 0.2870(3) 0.0291(17) Uani 1 1 d . . . . .
H11A H 0.422608 0.782373 0.292313 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4714(3) 0.7050(4) 0.2609(3) 0.0270(17) Uani 1 1 d . . . . .
H12A H 0.497450 0.739057 0.247751 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4783(3) 0.6293(4) 0.2540(2) 0.0238(16) Uani 1 1 d . . . . .
C14 C 0.4393(3) 0.5803(4) 0.2738(2) 0.0242(16) Uani 1 1 d . . . . .
H14A H 0.444170 0.528372 0.269915 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5255(3) 0.6031(4) 0.2247(2) 0.0247(16) Uani 1 1 d . . . . .
C16 C 0.5365(3) 0.6408(4) 0.1818(3) 0.0281(17) Uani 1 1 d . . . . .
H16A H 0.512694 0.681950 0.171347 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5816(3) 0.6195(4) 0.1538(3) 0.0317(18) Uani 1 1 d . . . . .
H17A H 0.587610 0.644450 0.123814 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6175(3) 0.5620(5) 0.1701(3) 0.0359(19) Uani 1 1 d . . . . .
H18A H 0.649124 0.548245 0.151628 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6083(3) 0.5235(4) 0.2130(3) 0.0310(18) Uani 1 1 d . . . . .
C20 C 0.5610(3) 0.5433(4) 0.2394(3) 0.0272(17) Uani 1 1 d . . . . .
H20A H 0.553076 0.515571 0.267814 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6491(3) 0.4643(5) 0.2293(3) 0.0360(19) Uani 1 1 d . . . . .
C22 C 0.6875(3) 0.4259(5) 0.2031(3) 0.047(2) Uani 1 1 d . . . . .
H22A H 0.691779 0.429303 0.168727 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7189(3) 0.3810(5) 0.2371(3) 0.039(2) Uani 1 1 d . . . . .
C24 C 0.7681(3) 0.3301(5) 0.2326(3) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.7890(4) 0.3156(6) 0.1872(4) 0.060(3) Uani 1 1 d . . . . .
H25A H 0.770798 0.336816 0.157728 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8372(4) 0.2694(6) 0.1857(4) 0.068(3) Uani 1 1 d . . . . .
C27 C 0.8596(4) 0.2375(5) 0.2296(4) 0.052(2) Uani 1 1 d . . . . .
H27A H 0.890333 0.202309 0.229526 0.063 Uiso 1 1 calc R U . . .
C28 C 0.8379(3) 0.2561(5) 0.2724(3) 0.043(2) Uani 1 1 d . . . . .
H28A H 0.855689 0.235557 0.302218 0.051 Uiso 1 1 calc R U . . .
C29 C 0.1497(4) 0.5720(6) 0.4905(3) 0.055(3) Uani 1 1 d . . . . .
H29A H 0.172324 0.618094 0.490237 0.082 Uiso 1 1 calc R U . . .
H29B H 0.108532 0.582524 0.480561 0.082 Uiso 1 1 calc R U . . .
H29C H 0.153406 0.550881 0.523861 0.082 Uiso 1 1 calc R U . . .
C30 C 0.8624(6) 0.2553(8) 0.1376(4) 0.098(4) Uani 1 1 d . U . . .
H30A H 0.840110 0.283205 0.111321 0.147 Uiso 1 1 calc R U . . .
H30B H 0.903271 0.271360 0.139989 0.147 Uiso 1 1 calc R U . . .
H30C H 0.860166 0.202256 0.130002 0.147 Uiso 1 1 calc R U . . .
C31 C 0.1568(3) 0.2345(4) 0.3326(3) 0.0304(18) Uani 1 1 d . . . . .
H31A H 0.143273 0.257963 0.302438 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1238(3) 0.1789(5) 0.3502(3) 0.0340(19) Uani 1 1 d . . . . .
H32A H 0.088346 0.164564 0.332115 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1417(3) 0.1435(5) 0.3941(3) 0.037(2) Uani 1 1 d . . . . .
C34 C 0.1940(3) 0.1669(4) 0.4183(3) 0.0324(18) Uani 1 1 d . . . . .
H34A H 0.207708 0.144608 0.448862 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2262(3) 0.2220(4) 0.3988(3) 0.0282(17) Uani 1 1 d . . . . .
C36 C 0.2830(3) 0.2473(4) 0.4207(3) 0.0268(17) Uani 1 1 d D . . . .
C37 C 0.3172(3) 0.2240(4) 0.4627(3) 0.0295(17) Uani 1 1 d D . . . .
H37A H 0.307407 0.187910 0.486079 0.035 Uiso 1 1 calc R U . . .
C38 C 0.3676(3) 0.2641(4) 0.4631(3) 0.0285(17) Uani 1 1 d D . . . .
C39 C 0.4200(3) 0.2653(5) 0.4988(2) 0.0299(18) Uani 1 1 d . . . . .
C40 C 0.4307(3) 0.2069(5) 0.5307(3) 0.047(2) Uani 1 1 d . . . . .
H40A H 0.404877 0.165673 0.529257 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4787(4) 0.2080(6) 0.5648(4) 0.068(3) Uani 1 1 d . . . . .
H41A H 0.485858 0.167586 0.586924 0.082 Uiso 1 1 calc R U . . .
C42 C 0.5171(3) 0.2683(6) 0.5669(3) 0.055(3) Uani 1 1 d . . . . .
H42A H 0.549811 0.269267 0.590772 0.066 Uiso 1 1 calc R U . . .
C43 C 0.5075(3) 0.3257(5) 0.5347(3) 0.0333(19) Uani 1 1 d . . . . .
C44 C 0.4593(3) 0.3244(5) 0.5007(3) 0.0316(18) Uani 1 1 d . . . . .
H44A H 0.452682 0.364474 0.478187 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5500(3) 0.3880(5) 0.5339(3) 0.0314(18) Uani 1 1 d . . . . .
C46 C 0.5525(3) 0.4437(5) 0.5689(3) 0.037(2) Uani 1 1 d . . . . .
H46A H 0.526584 0.442759 0.594336 0.044 Uiso 1 1 calc R U . . .
C47 C 0.5926(3) 0.5011(5) 0.5674(3) 0.039(2) Uani 1 1 d . . . . .
H47A H 0.593641 0.539682 0.591339 0.047 Uiso 1 1 calc R U . . .
C48 C 0.6312(3) 0.5017(5) 0.5305(3) 0.0348(19) Uani 1 1 d . . . . .
H48A H 0.658847 0.540744 0.529407 0.042 Uiso 1 1 calc R U . . .
C49 C 0.6295(3) 0.4460(5) 0.4957(3) 0.0323(18) Uani 1 1 d . . . . .
C50 C 0.5878(3) 0.3906(5) 0.4977(3) 0.037(2) Uani 1 1 d . . . . .
H50A H 0.585520 0.353129 0.473005 0.045 Uiso 1 1 calc R U . . .
C51 C 0.6724(3) 0.4437(5) 0.4586(3) 0.0343(19) Uani 1 1 d . . . . .
C52 C 0.7119(4) 0.4958(6) 0.4457(4) 0.066(3) Uani 1 1 d . . . . .
H52A H 0.718901 0.543540 0.459813 0.079 Uiso 1 1 calc R U . . .
C53 C 0.7394(4) 0.4632(6) 0.4072(3) 0.060(3) Uani 1 1 d D . . . .
C54 C 0.7762(6) 0.4996(8) 0.3715(5) 0.038(2) Uani 0.552(7) 1 d D U P A 1
C55 C 0.7920(6) 0.5710(8) 0.3694(6) 0.043(2) Uani 0.552(7) 1 d D U P A 1
H55A H 0.774205 0.606922 0.388849 0.052 Uiso 0.552(7) 1 calc R U P A 1
C56 C 0.8346(6) 0.5926(8) 0.3386(6) 0.051(3) Uani 0.552(7) 1 d D U P A 1
C57 C 0.8598(6) 0.5404(9) 0.3124(6) 0.046(2) Uani 0.552(7) 1 d D U P A 1
H57A H 0.888024 0.554170 0.290478 0.055 Uiso 0.552(7) 1 calc R U P A 1
C58 C 0.8450(9) 0.4667(9) 0.3172(8) 0.040(3) Uani 0.552(7) 1 d D U P A 1
H58A H 0.863639 0.430417 0.298620 0.048 Uiso 0.552(7) 1 calc R U P A 1
N12 N 0.8044(15) 0.4446(12) 0.3476(12) 0.036(2) Uani 0.552(7) 1 d D U P A 1
C60 C 0.8474(9) 0.6768(9) 0.3331(9) 0.083(6) Uani 0.552(7) 1 d D U P A 1
H60A H 0.824572 0.705068 0.355502 0.124 Uiso 0.552(7) 1 calc R U P A 1
H60B H 0.889149 0.686055 0.341463 0.124 Uiso 0.552(7) 1 calc R U P A 1
H60C H 0.836593 0.692262 0.298957 0.124 Uiso 0.552(7) 1 calc R U P A 1
C59 C 0.1060(4) 0.0834(6) 0.4149(4) 0.066(3) Uani 1 1 d . . . . .
H59A H 0.125930 0.065482 0.446005 0.099 Uiso 1 1 calc R U . . .
H59B H 0.067507 0.103119 0.421131 0.099 Uiso 1 1 calc R U . . .
H59C H 0.101095 0.042378 0.391280 0.099 Uiso 1 1 calc R U . . .
C54B C 0.7969(7) 0.4761(11) 0.3858(7) 0.039(3) Uani 0.448(7) 1 d D U P A 2
C55B C 0.8340(7) 0.5305(10) 0.4007(7) 0.047(3) Uani 0.448(7) 1 d D U P A 2
H55B H 0.828016 0.557302 0.429999 0.056 Uiso 0.448(7) 1 calc R U P A 2
C56B C 0.8818(7) 0.5489(11) 0.3739(7) 0.054(3) Uani 0.448(7) 1 d D U P A 2
C57B C 0.8875(8) 0.5098(12) 0.3322(7) 0.050(3) Uani 0.448(7) 1 d D U P A 2
H57B H 0.916536 0.523582 0.311008 0.060 Uiso 0.448(7) 1 calc R U P A 2
C58B C 0.8517(11) 0.4501(11) 0.3201(10) 0.043(3) Uani 0.448(7) 1 d D U P A 2
H58B H 0.859775 0.420015 0.292822 0.051 Uiso 0.448(7) 1 calc R U P A 2
N12B N 0.8051(18) 0.4326(15) 0.3457(15) 0.037(3) Uani 0.448(7) 1 d D U P A 2
C60B C 0.9329(9) 0.5944(15) 0.4036(11) 0.092(6) Uani 0.448(7) 1 d D U P A 2
H60D H 0.917863 0.617848 0.432493 0.138 Uiso 0.448(7) 1 calc R U P A 2
H60E H 0.964872 0.560634 0.414498 0.138 Uiso 0.448(7) 1 calc R U P A 2
H60F H 0.947291 0.632605 0.382097 0.138 Uiso 0.448(7) 1 calc R U P A 2
C61 C 0.1595(3) 0.4253(4) 0.2659(3) 0.0307(18) Uani 1 1 d . . . . .
H61A H 0.147817 0.449014 0.294748 0.037 Uiso 1 1 calc R U . . .
C62 C 0.1286(3) 0.4400(4) 0.2214(3) 0.0343(19) Uani 1 1 d . . . . .
H62A H 0.096213 0.472943 0.220055 0.041 Uiso 1 1 calc R U . . .
C63 C 0.1441(3) 0.4073(4) 0.1787(3) 0.0305(17) Uani 1 1 d . . . . .
C64 C 0.1922(3) 0.3609(4) 0.1830(3) 0.0256(16) Uani 1 1 d . . . . .
H64A H 0.205151 0.337850 0.154405 0.031 Uiso 1 1 calc R U . . .
C65 C 0.2216(3) 0.3482(4) 0.2290(3) 0.0240(16) Uani 1 1 d . . . . .
C66 C 0.2719(3) 0.2985(4) 0.2357(2) 0.0238(16) Uani 1 1 d . . . . .
C67 C 0.2985(3) 0.2536(4) 0.2029(3) 0.0263(17) Uani 1 1 d . . . . .
H67A H 0.288821 0.248821 0.168343 0.032 Uiso 1 1 calc R U . . .
C68 C 0.3424(3) 0.2170(4) 0.2316(2) 0.0262(17) Uani 1 1 d . . . . .
C69 C 0.3833(3) 0.1601(4) 0.2175(3) 0.0268(17) Uani 1 1 d . . . . .
C70 C 0.3715(3) 0.1244(5) 0.1718(3) 0.041(2) Uani 1 1 d . . . . .
H70A H 0.338597 0.138647 0.150314 0.049 Uiso 1 1 calc R U . . .
C71 C 0.4075(3) 0.0687(5) 0.1583(3) 0.045(2) Uani 1 1 d . . . . .
H71A H 0.399144 0.043928 0.127695 0.054 Uiso 1 1 calc R U . . .
C72 C 0.4561(3) 0.0486(5) 0.1891(3) 0.038(2) Uani 1 1 d . . . . .
H72A H 0.481024 0.010479 0.178952 0.046 Uiso 1 1 calc R U . . .
C73 C 0.4692(3) 0.0824(4) 0.2342(3) 0.0270(17) Uani 1 1 d . . . . .
C74 C 0.4329(3) 0.1399(4) 0.2480(2) 0.0245(16) Uani 1 1 d . . . . .
H74A H 0.442094 0.165367 0.278292 0.029 Uiso 1 1 calc R U . . .
C75 C 0.5212(3) 0.0579(4) 0.2665(3) 0.0291(17) Uani 1 1 d . . . . .
C76 C 0.5316(3) -0.0184(4) 0.2723(3) 0.0367(19) Uani 1 1 d . . . . .
H76A H 0.504493 -0.053298 0.257496 0.044 Uiso 1 1 calc R U . . .
C77 C 0.5815(3) -0.0423(5) 0.2996(3) 0.046(2) Uani 1 1 d . . . . .
H77A H 0.588275 -0.093937 0.304024 0.055 Uiso 1 1 calc R U . . .
C78 C 0.6213(3) 0.0072(5) 0.3203(3) 0.044(2) Uani 1 1 d . . . . .
H78A H 0.655951 -0.010390 0.338190 0.053 Uiso 1 1 calc R U . . .
C79 C 0.6117(3) 0.0835(5) 0.3154(3) 0.0357(19) Uani 1 1 d . . . . .
C80 C 0.5608(3) 0.1077(4) 0.2892(3) 0.0291(17) Uani 1 1 d . . . . .
H80A H 0.552904 0.159301 0.286668 0.035 Uiso 1 1 calc R U . . .
C81 C 0.6571(3) 0.1347(5) 0.3363(3) 0.0356(19) Uani 1 1 d . . . . .
C82 C 0.7029(3) 0.1220(5) 0.3709(3) 0.0356(19) Uani 1 1 d . . . . .
H82A H 0.711879 0.077427 0.388687 0.043 Uiso 1 1 calc R U . . .
C83 C 0.7336(3) 0.1889(5) 0.3744(3) 0.037(2) Uani 1 1 d . . . . .
C84 C 0.7873(3) 0.2100(5) 0.4040(3) 0.0311(18) Uani 1 1 d . . . . .
C85 C 0.8136(3) 0.1656(5) 0.4418(3) 0.039(2) Uani 1 1 d . . . . .
H85A H 0.796242 0.119938 0.449930 0.047 Uiso 1 1 calc R U . . .
C86 C 0.8652(3) 0.1886(5) 0.4672(3) 0.042(2) Uani 1 1 d . . . . .
C87 C 0.8892(3) 0.2546(5) 0.4536(3) 0.037(2) Uani 1 1 d . . . . .
H87A H 0.925118 0.271347 0.469740 0.044 Uiso 1 1 calc R U . . .
C88 C 0.8609(3) 0.2959(5) 0.4165(3) 0.038(2) Uani 1 1 d . . . . .
H88A H 0.877905 0.341623 0.407877 0.045 Uiso 1 1 calc R U . . .
C89 C 0.1104(3) 0.4207(5) 0.1295(3) 0.048(2) Uani 1 1 d . . . . .
H89A H 0.128299 0.392563 0.103848 0.072 Uiso 1 1 calc R U . . .
H89B H 0.069875 0.404445 0.130982 0.072 Uiso 1 1 calc R U . . .
H89C H 0.111098 0.473649 0.121618 0.072 Uiso 1 1 calc R U . . .
C90 C 0.8941(4) 0.1416(7) 0.5088(3) 0.068(3) Uani 1 1 d . . . . .
H90A H 0.870638 0.097093 0.513000 0.101 Uiso 1 1 calc R U . . .
H90B H 0.933324 0.127178 0.500760 0.101 Uiso 1 1 calc R U . . .
H90C H 0.897130 0.170338 0.539591 0.101 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48862(10) 0.35145(14) 0.33882(9) 0.0575(6) Uani 1 1 d . . . . .
O1 O 0.4299(5) 0.3591(7) 0.3474(4) 0.139(4) Uani 1 1 d . . . . .
O2 O 0.5027(4) 0.3837(7) 0.2960(4) 0.135(4) Uani 1 1 d . . . . .
O3 O 0.4985(6) 0.2746(5) 0.3347(4) 0.153(5) Uani 1 1 d . . . . .
O4 O 0.5227(6) 0.3788(8) 0.3800(5) 0.175(5) Uani 1 1 d . U . . .
Cl2 Cl 0.73208(10) 0.23508(13) 0.55426(7) 0.0512(6) Uani 1 1 d . . . . .
O5 O 0.7433(4) 0.2874(4) 0.5186(3) 0.083(2) Uani 1 1 d . . . . .
O6 O 0.6976(4) 0.2643(4) 0.5905(3) 0.089(3) Uani 1 1 d . . . . .
O7 O 0.6998(5) 0.1777(5) 0.5285(4) 0.126(4) Uani 1 1 d D . . . .
O8 O 0.7806(4) 0.1985(8) 0.5776(3) 0.143(4) Uani 1 1 d . U . . .
Cl3 Cl 1.00560(8) 0.34808(11) 0.35247(8) 0.0402(5) Uani 1 1 d . . . . .
O9 O 1.0191(3) 0.2855(3) 0.3842(2) 0.0568(16) Uani 1 1 d . . . . .
O10 O 1.0534(3) 0.3635(4) 0.3241(3) 0.0627(18) Uani 1 1 d . . . . .
O11 O 0.9557(2) 0.3305(4) 0.3196(3) 0.0611(18) Uani 1 1 d . . . . .
O12 O 0.9929(3) 0.4108(4) 0.3819(3) 0.071(2) Uani 1 1 d . . . . .
Cl4 Cl 0.73228(17) 0.4252(2) 0.05649(10) 0.0973(11) Uani 1 1 d D U . . .
O13 O 0.7341(4) 0.4671(5) 0.0957(3) 0.109(3) Uani 1 1 d D U . . .
O14 O 0.7861(6) 0.3931(8) 0.0551(5) 0.228(6) Uani 1 1 d D U . . .
O15 O 0.6985(6) 0.3639(6) 0.0614(5) 0.225(6) Uani 1 1 d D U . . .
O16 O 0.7177(7) 0.4574(8) 0.0147(3) 0.229(5) Uani 1 1 d D U . . .
O1S O 0.3785(2) 0.1583(3) 0.35939(19) 0.0417(14) Uani 1 1 d D . . . .
H1S H 0.3583(16) 0.189(2) 0.3822(12) 0.062 Uiso 1 1 d D U . . .
C1S C 0.4309(3) 0.1317(5) 0.3862(3) 0.048(2) Uani 1 1 d D . . . .
H1S1 H 0.459186 0.172331 0.390928 0.072 Uiso 1 1 calc R U . . .
H1S2 H 0.447661 0.091643 0.367586 0.072 Uiso 1 1 calc R U . . .
H1S3 H 0.421695 0.112987 0.418531 0.072 Uiso 1 1 calc R U . . .
O2S O 0.6337(3) 0.2442(4) 0.4398(3) 0.088(3) Uani 1 1 d D . . . .
H2S H 0.667(3) 0.242(6) 0.462(3) 0.131 Uiso 1 1 d D U . . .
C2S C 0.5839(5) 0.2049(7) 0.4368(5) 0.082(4) Uani 1 1 d D . . . .
H2S1 H 0.576339 0.187330 0.469755 0.124 Uiso 1 1 calc R U . . .
H2S2 H 0.587549 0.162390 0.414818 0.124 Uiso 1 1 calc R U . . .
H2S3 H 0.551453 0.236427 0.423554 0.124 Uiso 1 1 calc R U . . .
O3S O 0.2870(3) 0.0616(4) 0.3498(3) 0.075(2) Uani 1 1 d D . . . .
H3S H 0.317(4) 0.091(6) 0.361(4) 0.113 Uiso 1 1 d D U . . .
C3S C 0.2519(4) 0.0667(7) 0.3017(4) 0.082(4) Uani 1 1 d . . . . .
H3S1 H 0.212003 0.082225 0.307015 0.124 Uiso 1 1 calc R U . . .
H3S2 H 0.250758 0.018154 0.285454 0.124 Uiso 1 1 calc R U . . .
H3S3 H 0.269531 0.103127 0.280731 0.124 Uiso 1 1 calc R U . . .
O4S O 0.3914(3) 0.4058(4) 0.2335(3) 0.0655(18) Uani 1 1 d D U . . .
H4S H 0.419(4) 0.386(7) 0.256(3) 0.098 Uiso 1 1 d D U . . .
C4S C 0.3874(8) 0.4225(10) 0.1810(5) 0.135(6) Uani 1 1 d . U . . .
H4S1 H 0.368101 0.470534 0.175123 0.202 Uiso 1 1 calc R U . . .
H4S2 H 0.364712 0.383801 0.162796 0.202 Uiso 1 1 calc R U . . .
H4S3 H 0.426780 0.424523 0.169728 0.202 Uiso 1 1 calc R U . . .
O5S O 0.6034(6) 0.4940(7) 0.3544(3) 0.132(4) Uani 1 1 d . U . . .
H5S H 0.595984 0.460190 0.374161 0.197 Uiso 1 1 calc R U . . .
C5S C 0.5906(5) 0.5593(7) 0.3732(4) 0.080(3) Uani 1 1 d . U . . .
H5S1 H 0.582425 0.552998 0.407783 0.120 Uiso 1 1 calc R U . . .
H5S2 H 0.556119 0.580094 0.354308 0.120 Uiso 1 1 calc R U . . .
H5S3 H 0.623775 0.593070 0.371438 0.120 Uiso 1 1 calc R U . . .
O1W O 0.5893(3) 0.2840(4) 0.2511(3) 0.0632(18) Uani 1 1 d D . . . .
H1W H 0.562(3) 0.299(7) 0.271(3) 0.095 Uiso 1 1 d D U . . .
H2W H 0.577(4) 0.290(7) 0.2188(11) 0.095 Uiso 1 1 d D U . . .
O2W O 0.2425(4) -0.0263(6) 0.4171(3) 0.099(3) Uani 1 1 d D . . . .
H3W H 0.264(5) -0.011(9) 0.392(3) 0.148 Uiso 1 1 d D U . . .
H4W H 0.266(5) -0.016(9) 0.445(3) 0.148 Uiso 1 1 d D U . . .
O6S O 0.0163(6) 0.4898(8) 0.0267(5) 0.070(3) Uani 0.5 1 d D U P B -1
C6S C -0.0479(11) 0.508(4) 0.0159(12) 0.071(5) Uani 0.5 1 d D U P B -1
H6S1 H -0.067758 0.472813 -0.008026 0.086 Uiso 0.5 1 calc R U P B -1
H6S2 H -0.053985 0.559365 0.003725 0.086 Uiso 0.5 1 calc R U P B -1
C7S C -0.0680(10) 0.4974(14) 0.0704(7) 0.076(5) Uani 0.5 1 d D U P B -1
H7S1 H -0.109921 0.507318 0.070079 0.114 Uiso 0.5 1 calc R U P B -1
H7S2 H -0.059929 0.446352 0.081389 0.114 Uiso 0.5 1 calc R U P B -1
H7S3 H -0.046317 0.531898 0.093003 0.114 Uiso 0.5 1 calc R U P B -1
C8S C 0.0390(10) 0.497(4) -0.0236(11) 0.068(5) Uani 0.5 1 d D U P B -1
H8S1 H 0.031409 0.547407 -0.037691 0.082 Uiso 0.5 1 calc R U P B -1
H8S2 H 0.021844 0.459584 -0.047002 0.082 Uiso 0.5 1 calc R U P B -1
C9S C 0.1072(9) 0.4835(15) -0.0101(9) 0.081(6) Uani 0.5 1 d D U P B -1
H9S1 H 0.127833 0.486905 -0.040109 0.122 Uiso 0.5 1 calc R U P B -1
H9S2 H 0.122565 0.521038 0.013716 0.122 Uiso 0.5 1 calc R U P B -1
H9S3 H 0.113094 0.434074 0.004496 0.122 Uiso 0.5 1 calc R U P B -1
O7S O 0.9901(8) 0.5751(15) 0.5049(12) 0.133(8) Uani 0.448(7) 1 d . U P A 1
C10S C 0.9764(15) 0.5639(19) 0.458(2) 0.125(9) Uani 0.448(7) 1 d . U P A 1
O8S O 0.7672(12) 0.6999(9) 0.4504(9) 0.181(10) Uani 0.552(7) 1 d . U P A 2
C11S C 0.7844(19) 0.7057(16) 0.3987(14) 0.167(11) Uani 0.552(7) 1 d . U P A 2
O9S O 0.9559(7) 0.7053(12) 0.5071(8) 0.245(9) Uani 1 1 d . U . . .
C12S C 0.9251(13) 0.764(2) 0.4985(15) 0.271(12) Uani 1 1 d . U . . .
O10S O 0.9638(8) 0.8064(10) 0.3431(8) 0.246(8) Uani 1 1 d . U . . .
C13S C 1.0120(11) 0.7622(13) 0.3773(12) 0.228(10) Uani 1 1 d . U . . .
O11S O 1.0340(10) 0.0351(12) 0.5562(9) 0.272(9) Uani 1 1 d . U . . .
C14S C 1.0593(17) 0.101(2) 0.5828(15) 0.286(12) Uani 1 1 d . U . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N14 Co1 N8 95.6(2) . . ?
N14 Co1 N2 100.2(2) . . ?
N8 Co1 N2 99.9(2) . . ?
N14 Co1 N7 94.0(2) . . ?
N8 Co1 N7 76.3(2) . . ?
N2 Co1 N7 165.6(2) . . ?
N14 Co1 N13 76.8(2) . . ?
N8 Co1 N13 169.1(2) . . ?
N2 Co1 N13 89.3(2) . . ?
N7 Co1 N13 96.2(2) . . ?
N14 Co1 N1 172.4(2) . . ?
N8 Co1 N1 91.7(2) . . ?
N2 Co1 N1 76.3(2) . . ?
N7 Co1 N1 89.9(2) . . ?
N13 Co1 N1 96.3(2) . . ?
N12B Co2 N17 172.1(15) . . ?
N12B Co2 N11 78.5(5) . . ?
N17 Co2 N11 98.3(2) . . ?
N12B Co2 N5 89.2(16) . . ?
N17 Co2 N5 98.4(2) . . ?
N11 Co2 N5 95.7(2) . . ?
N12B Co2 N6 92.8(6) . . ?
N17 Co2 N6 91.2(2) . . ?
N11 Co2 N6 168.7(3) . . ?
N5 Co2 N6 76.8(2) . . ?
N12B Co2 N18 95.3(16) . . ?
N17 Co2 N18 77.5(2) . . ?
N11 Co2 N18 91.6(2) . . ?
N5 Co2 N18 172.1(2) . . ?
N6 Co2 N18 96.4(2) . . ?
N17 Co2 N12 171.8(8) . . ?
N11 Co2 N12 75.3(4) . . ?
N5 Co2 N12 87.5(12) . . ?
N6 Co2 N12 95.7(4) . . ?
N18 Co2 N12 97.3(12) . . ?
C1 N1 C5 116.8(6) . . ?
C1 N1 Co1 128.1(5) . . ?
C5 N1 Co1 114.9(4) . . ?
C6 N2 N3 105.1(6) . . ?
C6 N2 Co1 115.6(4) . . ?
N3 N2 Co1 139.0(5) . . ?
C8 N3 N2 111.5(6) . . ?
C8 N3 H3A 124.2 . . ?
N2 N3 H3A 124.2 . . ?
C21 N4 N5 111.9(6) . . ?
C21 N4 H4B 124.1 . . ?
N5 N4 H4B 124.1 . . ?
C23 N5 N4 104.3(6) . . ?
C23 N5 Co2 115.7(5) . . ?
N4 N5 Co2 138.8(5) . . ?
C24 N6 C28 117.2(7) . . ?
C24 N6 Co2 115.4(5) . . ?
C28 N6 Co2 127.4(6) . . ?
C31 N7 C35 117.5(6) . . ?
C31 N7 Co1 127.0(5) . . ?
C35 N7 Co1 115.3(4) . . ?
C36 N8 N9 104.6(5) . . ?
C36 N8 Co1 115.5(4) . . ?
N9 N8 Co1 139.3(5) . . ?
C38 N9 N8 111.9(5) . . ?
C38 N9 H9A 124.0 . . ?
N8 N9 H9A 124.0 . . ?
C51 N10 N11 112.4(6) . . ?
C51 N10 H10B 123.8 . . ?
N11 N10 H10B 123.8 . . ?
C53 N11 N10 105.1(6) . . ?
C53 N11 Co2 115.9(5) . . ?
N10 N11 Co2 139.0(5) . . ?
C65 N13 C61 116.8(6) . . ?
C65 N13 Co1 114.9(4) . . ?
C61 N13 Co1 128.2(5) . . ?
C66 N14 N15 105.1(5) . . ?
C66 N14 Co1 116.5(4) . . ?
N15 N14 Co1 138.1(4) . . ?
C68 N15 N14 111.5(5) . . ?
C68 N15 H15A 124.3 . . ?
N14 N15 H15A 124.3 . . ?
N17 N16 C81 111.4(6) . . ?
N17 N16 H16B 124.3 . . ?
C81 N16 H16B 124.3 . . ?
C83 N17 N16 105.3(6) . . ?
C83 N17 Co2 115.0(5) . . ?
N16 N17 Co2 139.2(5) . . ?
C84 N18 C88 117.3(7) . . ?
C84 N18 Co2 114.1(4) . . ?
C88 N18 Co2 128.1(6) . . ?
N1 C1 C2 122.6(7) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 117.2(7) . . ?
C2 C3 C29 122.3(6) . . ?
C4 C3 C29 120.5(7) . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 C6 114.6(6) . . ?
C4 C5 C6 122.7(7) . . ?
N2 C6 C7 111.5(6) . . ?
N2 C6 C5 118.2(7) . . ?
C7 C6 C5 130.2(7) . . ?
C8 C7 C6 104.6(7) . . ?
C8 C7 H7A 127.7 . . ?
C6 C7 H7A 127.7 . . ?
N3 C8 C7 107.2(6) . . ?
N3 C8 C9 124.8(6) . . ?
C7 C8 C9 128.0(7) . . ?
C10 C9 C14 119.4(6) . . ?
C10 C9 C8 118.5(6) . . ?
C14 C9 C8 122.1(7) . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 121.5(7) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 119.0(6) . . ?
C12 C13 C15 119.1(6) . . ?
C14 C13 C15 121.9(7) . . ?
C9 C14 C13 120.7(7) . . ?
C9 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C20 C15 C16 118.4(6) . . ?
C20 C15 C13 122.2(6) . . ?
C16 C15 C13 119.3(6) . . ?
C17 C16 C15 121.3(7) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C18 C17 C16 119.1(7) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C18 C19 C20 119.0(7) . . ?
C18 C19 C21 118.6(6) . . ?
C20 C19 C21 122.5(7) . . ?
C15 C20 C19 120.8(7) . . ?
C15 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
N4 C21 C22 106.5(7) . . ?
N4 C21 C19 123.6(6) . . ?
C22 C21 C19 129.6(7) . . ?
C21 C22 C23 105.9(7) . . ?
C21 C22 H22A 127.1 . . ?
C23 C22 H22A 127.1 . . ?
N5 C23 C22 111.5(7) . . ?
N5 C23 C24 116.3(7) . . ?
C22 C23 C24 132.2(7) . . ?
N6 C24 C25 123.2(7) . . ?
N6 C24 C23 115.5(7) . . ?
C25 C24 C23 121.3(8) . . ?
C24 C25 C26 118.5(9) . . ?
C24 C25 H25A 120.8 . . ?
C26 C25 H25A 120.8 . . ?
C27 C26 C25 117.5(8) . . ?
C27 C26 C30 122.7(9) . . ?
C25 C26 C30 119.7(10) . . ?
C28 C27 C26 120.3(8) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 N6 123.1(8) . . ?
C27 C28 H28A 118.4 . . ?
N6 C28 H28A 118.4 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 123.0(7) . . ?
N7 C31 H31A 118.5 . . ?
C32 C31 H31A 118.5 . . ?
C31 C32 C33 120.5(7) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C34 116.7(7) . . ?
C32 C33 C59 121.9(7) . . ?
C34 C33 C59 121.4(7) . . ?
C35 C34 C33 120.7(7) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
N7 C35 C34 121.5(6) . . ?
N7 C35 C36 114.4(6) . . ?
C34 C35 C36 124.0(7) . . ?
N8 C36 C37 111.4(6) . . ?
N8 C36 C35 117.1(6) . . ?
C37 C36 C35 131.4(7) . . ?
C38 C37 C36 105.4(6) . . ?
C38 C37 H37A 127.3 . . ?
C36 C37 H37A 127.3 . . ?
N9 C38 C37 106.7(6) . . ?
N9 C38 C39 122.2(6) . . ?
C37 C38 C39 131.1(7) . . ?
C40 C39 C44 119.0(6) . . ?
C40 C39 C38 119.5(7) . . ?
C44 C39 C38 121.5(7) . . ?
C39 C40 C41 120.1(8) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 C42 120.2(9) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C43 C42 C41 120.0(7) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 119.5(7) . . ?
C42 C43 C45 120.9(6) . . ?
C44 C43 C45 119.6(7) . . ?
C43 C44 C39 121.1(7) . . ?
C43 C44 H44A 119.4 . . ?
C39 C44 H44A 119.4 . . ?
C50 C45 C46 118.5(7) . . ?
C50 C45 C43 119.5(7) . . ?
C46 C45 C43 122.0(6) . . ?
C45 C46 C47 120.8(7) . . ?
C45 C46 H46A 119.6 . . ?
C47 C46 H46A 119.6 . . ?
C46 C47 C48 119.4(8) . . ?
C46 C47 H47A 120.3 . . ?
C48 C47 H47A 120.3 . . ?
C49 C48 C47 120.3(7) . . ?
C49 C48 H48A 119.8 . . ?
C47 C48 H48A 119.8 . . ?
C48 C49 C50 118.5(7) . . ?
C48 C49 C51 120.6(7) . . ?
C50 C49 C51 120.8(7) . . ?
C45 C50 C49 122.4(7) . . ?
C45 C50 H50A 118.8 . . ?
C49 C50 H50A 118.8 . . ?
N10 C51 C52 106.9(7) . . ?
N10 C51 C49 122.3(7) . . ?
C52 C51 C49 130.8(8) . . ?
C51 C52 C53 104.7(8) . . ?
C51 C52 H52A 127.7 . . ?
C53 C52 H52A 127.7 . . ?
N11 C53 C52 110.9(7) . . ?
N11 C53 C54 119.3(9) . . ?
C52 C53 C54 128.2(10) . . ?
N11 C53 C54B 112.4(10) . . ?
C52 C53 C54B 133.7(10) . . ?
C55 C54 N12 122.1(11) . . ?
C55 C54 C53 128.4(12) . . ?
N12 C54 C53 107.8(13) . . ?
C54 C55 C56 120.0(13) . . ?
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C57 C56 C55 118.6(13) . . ?
C57 C56 C60 122.8(12) . . ?
C55 C56 C60 118.5(13) . . ?
C56 C57 C58 120.4(12) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
N12 C58 C57 121.8(13) . . ?
N12 C58 H58A 119.1 . . ?
C57 C58 H58A 119.1 . . ?
C58 N12 C54 116.9(15) . . ?
C58 N12 Co2 124.7(10) . . ?
C54 N12 Co2 113.7(12) . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C33 C59 H59A 109.5 . . ?
C33 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C33 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55B C54B N12B 122.2(14) . . ?
C55B C54B C53 123.6(14) . . ?
N12B C54B C53 113.7(16) . . ?
C54B C55B C56B 121.3(15) . . ?
C54B C55B H55B 119.3 . . ?
C56B C55B H55B 119.3 . . ?
C57B C56B C55B 116.7(15) . . ?
C57B C56B C60B 124.9(15) . . ?
C55B C56B C60B 115.6(15) . . ?
C56B C57B C58B 120.5(15) . . ?
C56B C57B H57B 119.7 . . ?
C58B C57B H57B 119.7 . . ?
N12B C58B C57B 122.7(17) . . ?
N12B C58B H58B 118.6 . . ?
C57B C58B H58B 118.6 . . ?
C58B N12B C54B 116.1(19) . . ?
C58B N12B Co2 128.3(12) . . ?
C54B N12B Co2 114.6(13) . . ?
C56B C60B H60D 109.5 . . ?
C56B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C56B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
N13 C61 C62 122.9(7) . . ?
N13 C61 H61A 118.5 . . ?
C62 C61 H61A 118.5 . . ?
C63 C62 C61 120.5(7) . . ?
C63 C62 H62A 119.7 . . ?
C61 C62 H62A 119.7 . . ?
C62 C63 C64 117.0(7) . . ?
C62 C63 C89 121.9(7) . . ?
C64 C63 C89 121.1(7) . . ?
C63 C64 C65 119.9(7) . . ?
C63 C64 H64A 120.1 . . ?
C65 C64 H64A 120.1 . . ?
N13 C65 C64 122.9(6) . . ?
N13 C65 C66 115.0(6) . . ?
C64 C65 C66 122.0(6) . . ?
N14 C66 C67 111.4(6) . . ?
N14 C66 C65 116.7(6) . . ?
C67 C66 C65 131.9(6) . . ?
C66 C67 C68 104.9(6) . . ?
C66 C67 H67A 127.6 . . ?
C68 C67 H67A 127.6 . . ?
N15 C68 C67 107.1(6) . . ?
N15 C68 C69 123.2(6) . . ?
C67 C68 C69 129.7(6) . . ?
C74 C69 C70 119.2(6) . . ?
C74 C69 C68 122.5(6) . . ?
C70 C69 C68 118.3(6) . . ?
C71 C70 C69 119.9(7) . . ?
C71 C70 H70A 120.1 . . ?
C69 C70 H70A 120.1 . . ?
C70 C71 C72 120.4(8) . . ?
C70 C71 H71A 119.8 . . ?
C72 C71 H71A 119.8 . . ?
C73 C72 C71 121.5(7) . . ?
C73 C72 H72A 119.3 . . ?
C71 C72 H72A 119.3 . . ?
C72 C73 C74 118.5(6) . . ?
C72 C73 C75 119.6(6) . . ?
C74 C73 C75 121.8(6) . . ?
C69 C74 C73 120.5(6) . . ?
C69 C74 H74A 119.8 . . ?
C73 C74 H74A 119.8 . . ?
C80 C75 C76 119.2(7) . . ?
C80 C75 C73 122.1(7) . . ?
C76 C75 C73 118.6(7) . . ?
C77 C76 C75 119.5(7) . . ?
C77 C76 H76A 120.3 . . ?
C75 C76 H76A 120.3 . . ?
C78 C77 C76 120.9(8) . . ?
C78 C77 H77A 119.6 . . ?
C76 C77 H77A 119.6 . . ?
C77 C78 C79 120.7(7) . . ?
C77 C78 H78A 119.7 . . ?
C79 C78 H78A 119.7 . . ?
C80 C79 C78 118.5(7) . . ?
C80 C79 C81 122.7(7) . . ?
C78 C79 C81 118.7(7) . . ?
C75 C80 C79 121.1(7) . . ?
C75 C80 H80A 119.5 . . ?
C79 C80 H80A 119.5 . . ?
N16 C81 C82 107.4(7) . . ?
N16 C81 C79 122.9(7) . . ?
C82 C81 C79 129.6(8) . . ?
C81 C82 C83 104.7(7) . . ?
C81 C82 H82A 127.6 . . ?
C83 C82 H82A 127.6 . . ?
N17 C83 C82 111.2(6) . . ?
N17 C83 C84 117.7(7) . . ?
C82 C83 C84 131.1(8) . . ?
N18 C84 C85 122.0(7) . . ?
N18 C84 C83 114.8(7) . . ?
C85 C84 C83 123.1(7) . . ?
C86 C85 C84 119.6(8) . . ?
C86 C85 H85A 120.2 . . ?
C84 C85 H85A 120.2 . . ?
C87 C86 C85 118.1(8) . . ?
C87 C86 C90 121.5(8) . . ?
C85 C86 C90 120.4(9) . . ?
C88 C87 C86 119.5(7) . . ?
C88 C87 H87A 120.2 . . ?
C86 C87 H87A 120.2 . . ?
N18 C88 C87 123.4(8) . . ?
N18 C88 H88A 118.3 . . ?
C87 C88 H88A 118.3 . . ?
C63 C89 H89A 109.5 . . ?
C63 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C63 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O2 Cl1 O1 113.8(7) . . ?
O2 Cl1 O4 112.0(8) . . ?
O1 Cl1 O4 108.3(8) . . ?
O2 Cl1 O3 107.4(7) . . ?
O1 Cl1 O3 106.0(8) . . ?
O4 Cl1 O3 109.1(9) . . ?
O5 Cl2 O8 116.5(6) . . ?
O5 Cl2 O6 112.3(5) . . ?
O8 Cl2 O6 109.4(5) . . ?
O5 Cl2 O7 105.8(5) . . ?
O8 Cl2 O7 103.9(8) . . ?
O6 Cl2 O7 108.2(6) . . ?
O10 Cl3 O11 108.8(4) . . ?
O10 Cl3 O12 110.7(4) . . ?
O11 Cl3 O12 109.5(4) . . ?
O10 Cl3 O9 109.9(4) . . ?
O11 Cl3 O9 108.7(4) . . ?
O12 Cl3 O9 109.2(4) . . ?
O16 Cl4 O13 116.4(7) . . ?
O16 Cl4 O15 110.1(8) . . ?
O13 Cl4 O15 111.7(7) . . ?
O16 Cl4 O14 109.4(8) . . ?
O13 Cl4 O14 107.6(7) . . ?
O15 Cl4 O14 100.5(7) . . ?
C1S O1S H1S 107(2) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 132(3) . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O3S H3S 127(8) . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C4S O4S H4S 136(8) . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C5S O5S H5S 109.5 . . ?
O5S C5S H5S1 109.5 . . ?
O5S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
H1W O1W H2W 112(5) . . ?
H3W O2W H4W 103(5) . . ?
C8S O6S C6S 102(2) . . ?
O6S C6S C7S 98(2) . . ?
O6S C6S H6S1 112.1 . . ?
C7S C6S H6S1 112.1 . . ?
O6S C6S H6S2 112.1 . . ?
C7S C6S H6S2 112.1 . . ?
H6S1 C6S H6S2 109.7 . . ?
C6S C7S H7S1 109.5 . . ?
C6S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C6S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
O6S C8S C9S 101(2) . . ?
O6S C8S H8S1 111.6 . . ?
C9S C8S H8S1 111.6 . . ?
O6S C8S H8S2 111.6 . . ?
C9S C8S H8S2 111.6 . . ?
H8S1 C8S H8S2 109.4 . . ?
C8S C9S H9S1 109.5 . . ?
C8S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
C8S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?
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
Co1 N14 2.078(5) . ?
Co1 N8 2.124(6) . ?
Co1 N2 2.124(6) . ?
Co1 N7 2.133(6) . ?
Co1 N13 2.149(6) . ?
Co1 N1 2.169(6) . ?
Co2 N12B 2.047(19) . ?
Co2 N17 2.090(6) . ?
Co2 N11 2.094(6) . ?
Co2 N5 2.107(6) . ?
Co2 N6 2.138(6) . ?
Co2 N18 2.149(6) . ?
Co2 N12 2.223(15) . ?
N1 C1 1.354(8) . ?
N1 C5 1.354(9) . ?
N2 C6 1.324(9) . ?
N2 N3 1.365(8) . ?
N3 C8 1.334(10) . ?
N3 H3A 0.8800 . ?
N4 C21 1.348(9) . ?
N4 N5 1.362(8) . ?
N4 H4B 0.8800 . ?
N5 C23 1.335(10) . ?
N6 C24 1.330(10) . ?
N6 C28 1.347(10) . ?
N7 C31 1.333(8) . ?
N7 C35 1.365(9) . ?
N8 C36 1.327(9) . ?
N8 N9 1.355(7) . ?
N9 C38 1.347(9) . ?
N9 H9A 0.8800 . ?
N10 C51 1.335(10) . ?
N10 N11 1.338(8) . ?
N10 H10B 0.8800 . ?
N11 C53 1.328(11) . ?
N13 C65 1.337(9) . ?
N13 C61 1.347(9) . ?
N14 C66 1.336(8) . ?
N14 N15 1.356(7) . ?
N15 C68 1.343(9) . ?
N15 H15A 0.8800 . ?
N16 N17 1.344(8) . ?
N16 C81 1.354(10) . ?
N16 H16B 0.8800 . ?
N17 C83 1.335(10) . ?
N18 C84 1.342(10) . ?
N18 C88 1.348(9) . ?
C1 C2 1.371(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.365(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.400(10) . ?
C3 C29 1.504(11) . ?
C4 C5 1.372(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.459(9) . ?
C6 C7 1.392(10) . ?
C7 C8 1.388(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.469(10) . ?
C9 C10 1.392(10) . ?
C9 C14 1.393(9) . ?
C10 C11 1.373(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.400(10) . ?
C13 C15 1.477(9) . ?
C14 H14A 0.9500 . ?
C15 C20 1.389(10) . ?
C15 C16 1.392(10) . ?
C16 C17 1.392(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.374(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.399(9) . ?
C19 C21 1.464(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.368(10) . ?
C22 C23 1.381(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.470(11) . ?
C24 C25 1.388(12) . ?
C25 C26 1.390(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(14) . ?
C26 C30 1.494(13) . ?
C27 C28 1.346(12) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.368(10) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(11) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(10) . ?
C33 C59 1.499(12) . ?
C34 C35 1.374(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.460(9) . ?
C36 C37 1.390(10) . ?
C37 C38 1.365(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.479(9) . ?
C39 C40 1.371(11) . ?
C39 C44 1.394(10) . ?
C40 C41 1.378(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.398(13) . ?
C41 H41A 0.9500 . ?
C42 C43 1.361(12) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(10) . ?
C43 C45 1.487(11) . ?
C44 H44A 0.9500 . ?
C45 C50 1.370(10) . ?
C45 C46 1.381(11) . ?
C46 C47 1.388(11) . ?
C46 H46A 0.9500 . ?
C47 C48 1.395(10) . ?
C47 H47A 0.9500 . ?
C48 C49 1.379(11) . ?
C48 H48A 0.9500 . ?
C49 C50 1.387(11) . ?
C49 C51 1.471(10) . ?
C50 H50A 0.9500 . ?
C51 C52 1.371(11) . ?
C52 C53 1.399(13) . ?
C52 H52A 0.9500 . ?
C53 C54 1.492(14) . ?
C53 C54B 1.506(15) . ?
C54 C55 1.341(17) . ?
C54 N12 1.377(19) . ?
C55 C56 1.398(16) . ?
C55 H55A 0.9500 . ?
C56 C57 1.341(18) . ?
C56 C60 1.56(2) . ?
C57 C58 1.382(18) . ?
C57 H57A 0.9500 . ?
C58 N12 1.358(13) . ?
C58 H58A 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C54B C55B 1.339(18) . ?
C54B N12B 1.37(2) . ?
C55B C56B 1.407(18) . ?
C55B H55B 0.9500 . ?
C56B C57B 1.35(2) . ?
C56B C60B 1.59(2) . ?
C57B C58B 1.38(2) . ?
C57B H57B 0.9500 . ?
C58B N12B 1.362(15) . ?
C58B H58B 0.9500 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61 C62 1.375(10) . ?
C61 H61A 0.9500 . ?
C62 C63 1.374(11) . ?
C62 H62A 0.9500 . ?
C63 C64 1.383(10) . ?
C63 C89 1.505(10) . ?
C64 C65 1.389(10) . ?
C64 H64A 0.9500 . ?
C65 C66 1.461(9) . ?
C66 C67 1.384(10) . ?
C67 C68 1.385(10) . ?
C67 H67A 0.9500 . ?
C68 C69 1.465(10) . ?
C69 C74 1.398(9) . ?
C69 C70 1.404(10) . ?
C70 C71 1.371(11) . ?
C70 H70A 0.9500 . ?
C71 C72 1.384(11) . ?
C71 H71A 0.9500 . ?
C72 C73 1.377(10) . ?
C72 H72A 0.9500 . ?
C73 C74 1.402(10) . ?
C73 C75 1.489(10) . ?
C74 H74A 0.9500 . ?
C75 C80 1.383(10) . ?
C75 C76 1.402(11) . ?
C76 C77 1.380(11) . ?
C76 H76A 0.9500 . ?
C77 C78 1.363(12) . ?
C77 H77A 0.9500 . ?
C78 C79 1.399(11) . ?
C78 H78A 0.9500 . ?
C79 C80 1.387(10) . ?
C79 C81 1.471(11) . ?
C80 H80A 0.9500 . ?
C81 C82 1.368(10) . ?
C82 C83 1.398(12) . ?
C82 H82A 0.9500 . ?
C83 C84 1.462(10) . ?
C84 C85 1.397(11) . ?
C85 C86 1.382(11) . ?
C85 H85A 0.9500 . ?
C86 C87 1.375(12) . ?
C86 C90 1.519(12) . ?
C87 C88 1.371(11) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
Cl1 O2 1.364(9) . ?
Cl1 O1 1.395(10) . ?
Cl1 O4 1.399(11) . ?
Cl1 O3 1.411(10) . ?
Cl2 O5 1.392(7) . ?
Cl2 O8 1.399(9) . ?
Cl2 O6 1.416(7) . ?
Cl2 O7 1.422(9) . ?
Cl3 O10 1.422(6) . ?
Cl3 O11 1.426(6) . ?
Cl3 O12 1.431(6) . ?
Cl3 O9 1.439(7) . ?
Cl4 O16 1.293(9) . ?
Cl4 O13 1.303(7) . ?
Cl4 O15 1.364(10) . ?
Cl4 O14 1.370(10) . ?
O1S C1S 1.434(9) . ?
O1S H1S 0.981(15) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.342(11) . ?
O2S H2S 0.941(18) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O3S C3S 1.477(13) . ?
O3S H3S 0.91(2) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O4S C4S 1.453(15) . ?
O4S H4S 0.92(2) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O5S C5S 1.328(14) . ?
O5S H5S 0.8400 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
O1W H1W 0.90(2) . ?
O1W H2W 0.91(2) . ?
O2W H3W 0.91(2) . ?
O2W H4W 0.92(2) . ?
O6S C8S 1.51(2) . ?
O6S C6S 1.51(2) . ?
C6S C7S 1.60(3) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C8S C9S 1.60(3) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S H9S1 0.9800 . ?
C9S H9S2 0.9800 . ?
C9S H9S3 0.9800 . ?
O7S C10S 1.29(5) . ?
O8S C11S 1.50(4) . ?
O9S C12S 1.28(4) . ?
O10S C13S 1.60(3) . ?
O11S C14S 1.49(3) . ?
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
O2S H2S O7 0.941(18) 2.22(4) 2.986(15) 138(4) . yes
O3S H3S O1S 0.91(2) 1.86(5) 2.727(9) 159(12) . yes
O4S H4S O2 0.92(2) 2.12(6) 2.969(13) 153(11) . yes
O5S H5S O4 0.84 2.25 2.91(2) 135.5 . yes
O1W H1W O3 0.90(2) 2.40(6) 3.218(14) 151(10) . yes
O1W H1W O2 0.90(2) 2.20(6) 3.017(13) 151(10) . yes
O1W H2W O10S 0.91(2) 1.87(4) 2.76(2) 168(9) 2_645 yes
O2W H3W O3S 0.91(2) 1.86(9) 2.689(13) 150(16) . yes
N3 H3A O4S 0.88 1.91 2.771(9) 166.3 . yes
N4 H4B O5S 0.88 1.84 2.722(9) 175.6 . yes
N9 H9A O1 0.88 2.19 2.845(10) 130.9 . yes
N10 H10B O2S 0.88 1.93 2.768(10) 159.9 . yes
N15 H15A O1S 0.88 1.96 2.746(8) 147.3 . yes
N16 H16B O1W 0.88 1.92 2.792(9) 172.7 . yes
