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#$Date: 2024-08-05 21:45:00 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/64/7716485.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_7716485
loop_
_publ_author_name
'Imperato, Manuel'
'Nicolini, Alessio'
'Ribas-Ariño, Jordi'
'Antkowiak, Michał'
'Roubeau, Olivier'
'Cornia, Andrea'
'Novikov, Valentin'
'Barrios, Leoní A'
'Aromí, Guillem'
_publ_section_title
;
 Guest selectivity of [Ni₂] supramolecular helicates.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12301
_journal_page_last               12306
_journal_paper_doi               10.1039/d4dt01611d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C66 H48 N18 Ni2, 2(B F4), 3(C H4 O), 2(Cl), 4(H2 O)'
_chemical_formula_sum            'C69 H68 B2 Cl2 F8 N18 Ni2 O7'
_chemical_formula_weight         1623.35
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.264(4)
_cell_length_b                   29.264(4)
_cell_length_c                   17.389(3)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.26
_cell_volume                     14892(4)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Global Phasing autoPROC package'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       'ω rotation at various κ'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALBA XALOC beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72518
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.887
_diffrn_reflns_theta_max         23.887
_diffrn_reflns_theta_min         1.398
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             6663
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 3864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0882
_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)+(0.1888P)²+26.6478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2539
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8979
_reflns_number_total             10667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01611d2.cif
_cod_data_source_block           MI8
_cod_depositor_comments
'Adding full bibliography for 7716485--7716486.cif.'
_cod_original_cell_volume        14892(5)
_cod_database_code               7716485
_shelx_shelxl_version_number     2017/1
_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   0.908
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Ni1 Ni 0.27715(6) 0.51559(5) 0.36089(9) 0.0580(5) Uani 1 1 d . . . . .
Ni2 Ni 0.14456(6) 0.24412(6) 0.58515(10) 0.0666(5) Uani 1 1 d . . . . .
N1 N 0.2433(4) 0.5785(3) 0.3408(7) 0.064(3) Uani 1 1 d . . . . .
N2 N 0.2387(3) 0.5235(3) 0.4593(6) 0.055(2) Uani 1 1 d . . . . .
N3 N 0.2292(4) 0.4987(3) 0.5216(6) 0.057(2) Uani 1 1 d . . . . .
H3B H 0.244198 0.473854 0.534849 0.068 Uiso 1 1 calc R U . . .
N4 N 0.1493(4) 0.3477(3) 0.6412(6) 0.060(3) Uani 1 1 d . . . . .
H4B H 0.134114 0.359928 0.602695 0.072 Uiso 1 1 calc R U . . .
N5 N 0.1581(4) 0.3036(4) 0.6482(7) 0.069(3) Uani 1 1 d . . . . .
N6 N 0.1778(4) 0.2177(4) 0.6846(6) 0.067(3) Uani 1 1 d . . . . .
N7 N 0.3389(4) 0.5449(4) 0.3964(6) 0.065(3) Uani 1 1 d . . . . .
N8 N 0.3143(3) 0.4596(4) 0.4011(6) 0.060(3) Uani 1 1 d . . . . .
N9 N 0.3101(4) 0.4139(4) 0.4049(6) 0.067(3) Uani 1 1 d . . . . .
H9A H 0.283899 0.399224 0.403187 0.080 Uiso 1 1 calc R U . . .
N10 N 0.2438(4) 0.2708(4) 0.5227(6) 0.068(3) Uani 1 1 d . . . . .
H10B H 0.244309 0.299647 0.537066 0.082 Uiso 1 1 calc R U . . .
N11 N 0.2082(4) 0.2427(4) 0.5304(7) 0.070(3) Uani 1 1 d . . . . .
N12 N 0.1451(5) 0.1786(4) 0.5307(7) 0.070(3) Uani 1 1 d . . . . .
N13 N 0.3040(4) 0.5106(3) 0.2445(6) 0.059(3) Uani 1 1 d . . . . .
N14 N 0.2288(3) 0.4758(3) 0.3054(6) 0.053(2) Uani 1 1 d . . . . .
N15 N 0.1893(3) 0.4555(3) 0.3211(6) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.176327 0.456617 0.366796 0.064 Uiso 1 1 calc R U . . .
N16 N 0.1202(3) 0.3044(3) 0.4405(6) 0.057(2) Uani 1 1 d . . . . .
H16B H 0.148230 0.309919 0.424689 0.068 Uiso 1 1 calc R U . . .
N17 N 0.1094(4) 0.2795(4) 0.5015(6) 0.061(3) Uani 1 1 d . . . . .
N18 N 0.0773(4) 0.2379(4) 0.6227(6) 0.067(3) Uani 1 1 d . . . . .
C1 C 0.2514(6) 0.6071(4) 0.2825(8) 0.072(4) Uani 1 1 d . . . . .
H1A H 0.273210 0.598728 0.244683 0.087 Uiso 1 1 calc R U . . .
C2 C 0.2291(5) 0.6482(5) 0.2754(10) 0.072(4) Uani 1 1 d . . . . .
H2A H 0.235345 0.668051 0.233472 0.087 Uiso 1 1 calc R U . . .
C3 C 0.1971(6) 0.6600(5) 0.3310(10) 0.081(4) Uani 1 1 d . . . . .
H3A H 0.181019 0.688159 0.327248 0.098 Uiso 1 1 calc R U . . .
C4 C 0.1887(5) 0.6306(4) 0.3922(8) 0.065(3) Uani 1 1 d . . . . .
H4A H 0.167041 0.638039 0.430905 0.078 Uiso 1 1 calc R U . . .
C5 C 0.2130(5) 0.5900(4) 0.3948(8) 0.061(3) Uani 1 1 d . . . . .
C6 C 0.2087(4) 0.5569(4) 0.4602(7) 0.055(3) Uani 1 1 d . . . . .
C7 C 0.1807(4) 0.5546(4) 0.5212(7) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.156637 0.575118 0.533486 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1936(4) 0.5165(4) 0.5623(7) 0.055(3) Uani 1 1 d . . . . .
C9 C 0.1779(4) 0.4930(5) 0.6333(8) 0.062(3) Uani 1 1 d . . . . .
C10 C 0.1643(5) 0.5165(5) 0.6966(9) 0.074(4) Uani 1 1 d . . . . .
H10A H 0.163490 0.548955 0.695176 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1517(6) 0.4940(7) 0.7629(11) 0.091(5) Uani 1 1 d . . . . .
H11A H 0.142533 0.511402 0.806421 0.109 Uiso 1 1 calc R U . . .
C12 C 0.1520(6) 0.4456(6) 0.7681(9) 0.079(4) Uani 1 1 d . . . . .
H12A H 0.143554 0.430238 0.814030 0.095 Uiso 1 1 calc R U . . .
C13 C 0.1655(5) 0.4213(5) 0.7013(8) 0.070(4) Uani 1 1 d . . . . .
C14 C 0.1769(4) 0.4455(4) 0.6336(8) 0.057(3) Uani 1 1 d . . . . .
H14A H 0.184041 0.429159 0.587971 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1664(4) 0.3708(4) 0.6995(8) 0.060(3) Uani 1 1 d . . . . .
C16 C 0.1872(5) 0.3397(6) 0.7462(8) 0.073(4) Uani 1 1 d . . . . .
H16A H 0.202904 0.345512 0.793029 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1804(4) 0.2974(5) 0.7106(7) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.1954(5) 0.2504(5) 0.7297(9) 0.070(4) Uani 1 1 d . . . . .
C19 C 0.2262(5) 0.2407(5) 0.7866(8) 0.067(3) Uani 1 1 d . . . . .
H19A H 0.239165 0.264319 0.816980 0.081 Uiso 1 1 calc R U . . .
C20 C 0.2380(5) 0.1946(6) 0.7987(9) 0.075(4) Uani 1 1 d . . . . .
H20A H 0.259257 0.186825 0.837838 0.090 Uiso 1 1 calc R U . . .
C21 C 0.2192(6) 0.1611(6) 0.7546(9) 0.079(4) Uani 1 1 d . . . . .
H21A H 0.226345 0.129927 0.763778 0.095 Uiso 1 1 calc R U . . .
C22 C 0.1898(5) 0.1730(5) 0.6966(8) 0.071(4) Uani 1 1 d . . . . .
H22A H 0.177437 0.149943 0.664321 0.085 Uiso 1 1 calc R U . . .
C23 C 0.3482(6) 0.5900(6) 0.3992(8) 0.081(4) Uani 1 1 d . . . . .
H23A H 0.324031 0.611360 0.393208 0.097 Uiso 1 1 calc R U . . .
C24 C 0.3929(6) 0.6059(7) 0.4108(10) 0.093(5) Uani 1 1 d . . . . .
H24A H 0.398468 0.637780 0.415821 0.112 Uiso 1 1 calc R U . . .
C25 C 0.4295(6) 0.5749(7) 0.4149(11) 0.091(5) Uani 1 1 d . . . . .
H25A H 0.460234 0.585089 0.418155 0.110 Uiso 1 1 calc R U . . .
C26 C 0.4190(6) 0.5300(7) 0.4139(10) 0.090(5) Uani 1 1 d . . . . .
H26A H 0.442585 0.508031 0.419762 0.108 Uiso 1 1 calc R U . . .
C27 C 0.3728(5) 0.5152(6) 0.4042(8) 0.071(4) Uani 1 1 d . . . . .
C28 C 0.3594(5) 0.4681(5) 0.4041(8) 0.067(3) Uani 1 1 d . . . . .
C29 C 0.3841(5) 0.4275(6) 0.4113(8) 0.072(4) Uani 1 1 d . . . . .
H29A H 0.416327 0.423993 0.415276 0.087 Uiso 1 1 calc R U . . .
C30 C 0.3511(4) 0.3935(5) 0.4115(8) 0.068(4) Uani 1 1 d . . . . .
C31 C 0.3548(5) 0.3441(5) 0.4210(8) 0.072(4) Uani 1 1 d . . . . .
C32 C 0.3906(5) 0.3190(5) 0.3903(8) 0.072(4) Uani 1 1 d . . . . .
H32A H 0.414694 0.334837 0.365148 0.087 Uiso 1 1 calc R U . . .
C33 C 0.3928(6) 0.2734(7) 0.3946(11) 0.091(5) Uani 1 1 d . . . . .
H33A H 0.418671 0.258010 0.374256 0.110 Uiso 1 1 calc R U . . .
C34 C 0.3574(5) 0.2479(6) 0.4288(9) 0.080(4) Uani 1 1 d . . . . .
H34A H 0.358269 0.215427 0.430192 0.096 Uiso 1 1 calc R U . . .
C35 C 0.3198(5) 0.2730(6) 0.4615(8) 0.077(4) Uani 1 1 d . . . . .
C36 C 0.3206(5) 0.3190(5) 0.4575(8) 0.066(3) Uani 1 1 d . . . . .
H36A H 0.296339 0.335325 0.481150 0.079 Uiso 1 1 calc R U . . .
C37 C 0.2796(5) 0.2476(5) 0.4889(8) 0.066(3) Uani 1 1 d . . . . .
C38 C 0.2658(5) 0.2053(6) 0.4750(10) 0.082(4) Uani 1 1 d . . . . .
H38A H 0.282950 0.181373 0.451752 0.098 Uiso 1 1 calc R U . . .
C39 C 0.2203(5) 0.2031(4) 0.5021(8) 0.068(4) Uani 1 1 d . . . . .
C40 C 0.1845(6) 0.1666(5) 0.5004(8) 0.076(4) Uani 1 1 d . . . . .
C41 C 0.1925(7) 0.1244(5) 0.4665(10) 0.085(4) Uani 1 1 d . . . . .
H41A H 0.221561 0.116595 0.445932 0.102 Uiso 1 1 calc R U . . .
C42 C 0.1564(6) 0.0946(6) 0.4642(9) 0.082(4) Uani 1 1 d . . . . .
H42A H 0.159861 0.065771 0.439793 0.098 Uiso 1 1 calc R U . . .
C43 C 0.1154(6) 0.1062(5) 0.4967(10) 0.081(4) Uani 1 1 d . . . . .
H43A H 0.090687 0.085124 0.496973 0.098 Uiso 1 1 calc R U . . .
C44 C 0.1107(6) 0.1488(6) 0.5289(9) 0.080(4) Uani 1 1 d . . . . .
H44A H 0.082156 0.157209 0.550546 0.097 Uiso 1 1 calc R U . . .
C45 C 0.3417(6) 0.5309(5) 0.2175(8) 0.073(4) Uani 1 1 d . . . . .
H45A H 0.359789 0.548805 0.251396 0.087 Uiso 1 1 calc R U . . .
C46 C 0.3550(6) 0.5265(5) 0.1409(11) 0.083(4) Uani 1 1 d . . . . .
H46A H 0.381727 0.541342 0.122510 0.100 Uiso 1 1 calc R U . . .
C47 C 0.3291(5) 0.5005(6) 0.0933(8) 0.079(4) Uani 1 1 d . . . . .
H47A H 0.338178 0.496726 0.041177 0.094 Uiso 1 1 calc R U . . .
C48 C 0.2900(5) 0.4795(5) 0.1191(9) 0.071(4) Uani 1 1 d . . . . .
H48A H 0.271234 0.461838 0.086057 0.086 Uiso 1 1 calc R U . . .
C49 C 0.2795(5) 0.4857(4) 0.1970(7) 0.058(3) Uani 1 1 d . . . . .
C50 C 0.2373(4) 0.4664(4) 0.2308(7) 0.053(3) Uani 1 1 d . . . . .
C51 C 0.2018(4) 0.4397(4) 0.1996(7) 0.054(3) Uani 1 1 d . . . . .
H51A H 0.199345 0.428646 0.148420 0.064 Uiso 1 1 calc R U . . .
C52 C 0.1706(4) 0.4330(4) 0.2607(7) 0.052(3) Uani 1 1 d . . . . .
C53 C 0.1291(5) 0.4067(4) 0.2665(7) 0.056(3) Uani 1 1 d . . . . .
C54 C 0.0942(5) 0.4097(5) 0.2116(7) 0.065(3) Uani 1 1 d . . . . .
H54A H 0.096875 0.429950 0.169093 0.077 Uiso 1 1 calc R U . . .
C55 C 0.0557(5) 0.3827(5) 0.2206(8) 0.072(4) Uani 1 1 d . . . . .
H55A H 0.032397 0.383474 0.182582 0.087 Uiso 1 1 calc R U . . .
C56 C 0.0507(4) 0.3549(5) 0.2836(8) 0.067(3) Uani 1 1 d . . . . .
H56A H 0.023709 0.337168 0.289069 0.081 Uiso 1 1 calc R U . . .
C57 C 0.0845(4) 0.3524(4) 0.3395(6) 0.053(3) Uani 1 1 d . . . . .
C58 C 0.1238(4) 0.3786(4) 0.3309(7) 0.053(3) Uani 1 1 d . . . . .
H58A H 0.147103 0.377401 0.368878 0.064 Uiso 1 1 calc R U . . .
C59 C 0.0807(4) 0.3207(4) 0.4048(7) 0.057(3) Uani 1 1 d . . . . .
C60 C 0.0452(5) 0.3032(4) 0.4463(8) 0.060(3) Uani 1 1 d . . . . .
H60A H 0.013559 0.306875 0.436114 0.072 Uiso 1 1 calc R U . . .
C61 C 0.0649(4) 0.2787(4) 0.5069(7) 0.058(3) Uani 1 1 d . . . . .
C62 C 0.0445(5) 0.2548(5) 0.5734(8) 0.071(4) Uani 1 1 d . . . . .
C63 C -0.0012(5) 0.2528(5) 0.5900(10) 0.076(4) Uani 1 1 d . . . . .
H63A H -0.023257 0.264562 0.555117 0.091 Uiso 1 1 calc R U . . .
C64 C -0.0143(6) 0.2332(5) 0.6581(10) 0.076(4) Uani 1 1 d . . . . .
H64A H -0.045880 0.231790 0.670327 0.091 Uiso 1 1 calc R U . . .
C65 C 0.0149(6) 0.2167(7) 0.7064(11) 0.091(5) Uani 1 1 d . . . . .
H65A H 0.005264 0.203545 0.753595 0.109 Uiso 1 1 calc R U . . .
C66 C 0.0620(6) 0.2188(6) 0.6865(9) 0.084(4) Uani 1 1 d . . . . .
H66A H 0.083635 0.205801 0.720894 0.101 Uiso 1 1 calc R U . . .
Cl1 Cl 0.21300(11) 0.37029(11) 0.46487(18) 0.0634(8) Uani 1 1 d . . . . .
Cl2A Cl 0.1194(4) 0.4704(3) 0.4426(5) 0.103(4) Uani 0.491(16) 1 d . U P A 1
Cl2B Cl 0.0842(6) 0.3981(4) 0.5451(7) 0.155(7) Uani 0.509(16) 1 d . U P A 2
B1 B 0.3141(8) 0.3512(8) 0.7447(12) 0.093(6) Uani 1 1 d . . . . .
F1 F 0.2923(6) 0.3968(5) 0.7378(8) 0.140(5) Uani 1 1 d . . . . .
F2 F 0.2907(5) 0.3293(6) 0.8041(8) 0.142(5) Uani 1 1 d . . . . .
F3 F 0.3074(6) 0.3307(5) 0.6782(8) 0.135(4) Uani 1 1 d . . . . .
F4 F 0.3586(4) 0.3590(5) 0.7629(8) 0.121(4) Uani 1 1 d . . . . .
B2A B 0.1584(8) 0.4159(6) -0.0175(13) 0.094(3) Uani 0.838(11) 1 d D U P B 1
F5A F 0.1529(4) 0.3786(4) -0.0634(7) 0.098(3) Uani 0.838(11) 1 d D U P B 1
F6A F 0.1988(4) 0.4167(5) 0.0165(7) 0.110(3) Uani 0.838(11) 1 d D U P B 1
F7A F 0.1495(4) 0.4561(4) -0.0565(7) 0.101(3) Uani 0.838(11) 1 d D U P B 1
F8A F 0.1222(5) 0.4138(5) 0.0376(8) 0.119(4) Uani 0.838(11) 1 d D U P B 1
B2B B 0.1292(15) 0.4110(14) -0.023(2) 0.107(6) Uani 0.162(11) 1 d D U P B 2
F5B F 0.118(2) 0.407(2) -0.099(2) 0.113(8) Uani 0.162(11) 1 d D U P B 2
F6B F 0.1748(15) 0.4037(18) -0.015(3) 0.092(7) Uani 0.162(11) 1 d D U P B 2
F7B F 0.1180(19) 0.4536(15) 0.001(3) 0.109(8) Uani 0.162(11) 1 d D U P B 2
F8B F 0.1057(19) 0.3793(18) 0.019(3) 0.115(8) Uani 0.162(11) 1 d D U P B 2
O1W O 0.2947(6) 0.4449(7) 0.5957(9) 0.152(7) Uani 1 1 d . U . . .
O2W O 0.3977(7) 0.4448(6) 0.7847(11) 0.141(6) Uani 1 1 d . . . . .
O3W O 0.3757(4) 0.5130(3) 0.6570(7) 0.087(3) Uani 1 1 d . . . . .
O4W O 0.3981(6) 0.5064(4) 0.9160(9) 0.119(5) Uani 1 1 d . U . . .
O1S O 0.3892(8) 0.5765(6) 0.7897(12) 0.154(7) Uani 1 1 d . . . . .
H1S H 0.398025 0.549178 0.791094 0.231 Uiso 1 1 d R U . . .
C1S C 0.4228(10) 0.6034(12) 0.7955(18) 0.152(11) Uani 1 1 d . . . . .
H1S1 H 0.413922 0.634384 0.780140 0.229 Uiso 1 1 d R U . . .
H1S2 H 0.447082 0.592354 0.761460 0.229 Uiso 1 1 d R U . . .
H1S3 H 0.433902 0.603824 0.848660 0.229 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
B B 0.0017 0.0007
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0066 0.0035
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0065
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0186 0.0109
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Cl Cl 0.1555 0.1675
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Ni Ni 0.3392 1.1692
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
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
N2 Ni1 N14 94.4(4) . . ?
N2 Ni1 N8 95.4(4) . . ?
N14 Ni1 N8 94.0(4) . . ?
N2 Ni1 N7 100.5(4) . . ?
N14 Ni1 N7 163.2(4) . . ?
N8 Ni1 N7 76.9(5) . . ?
N2 Ni1 N1 77.5(4) . . ?
N14 Ni1 N1 95.3(4) . . ?
N8 Ni1 N1 168.7(4) . . ?
N7 Ni1 N1 95.5(5) . . ?
N2 Ni1 N13 167.7(4) . . ?
N14 Ni1 N13 77.1(4) . . ?
N8 Ni1 N13 94.1(4) . . ?
N7 Ni1 N13 89.4(4) . . ?
N1 Ni1 N13 94.2(4) . . ?
N17 Ni2 N18 78.1(4) . . ?
N17 Ni2 N11 97.6(4) . . ?
N18 Ni2 N11 169.3(5) . . ?
N17 Ni2 N5 92.7(4) . . ?
N18 Ni2 N5 95.0(5) . . ?
N11 Ni2 N5 94.9(5) . . ?
N17 Ni2 N6 169.6(5) . . ?
N18 Ni2 N6 98.4(4) . . ?
N11 Ni2 N6 87.5(4) . . ?
N5 Ni2 N6 77.8(5) . . ?
N17 Ni2 N12 98.1(4) . . ?
N18 Ni2 N12 93.8(5) . . ?
N11 Ni2 N12 77.0(5) . . ?
N5 Ni2 N12 167.3(5) . . ?
N6 Ni2 N12 91.8(5) . . ?
C1 N1 C5 119.5(11) . . ?
C1 N1 Ni1 126.0(10) . . ?
C5 N1 Ni1 114.5(8) . . ?
C6 N2 N3 104.9(10) . . ?
C6 N2 Ni1 117.3(8) . . ?
N3 N2 Ni1 136.6(7) . . ?
N2 N3 C8 111.9(9) . . ?
N2 N3 H3B 124.1 . . ?
C8 N3 H3B 124.1 . . ?
C15 N4 N5 110.9(10) . . ?
C15 N4 H4B 124.6 . . ?
N5 N4 H4B 124.6 . . ?
C17 N5 N4 108.5(12) . . ?
C17 N5 Ni2 115.0(9) . . ?
N4 N5 Ni2 136.5(9) . . ?
C18 N6 C22 119.7(12) . . ?
C18 N6 Ni2 113.1(9) . . ?
C22 N6 Ni2 125.9(11) . . ?
C27 N7 C23 119.2(13) . . ?
C27 N7 Ni1 114.1(10) . . ?
C23 N7 Ni1 125.8(11) . . ?
N9 N8 C28 105.7(11) . . ?
N9 N8 Ni1 138.7(9) . . ?
C28 N8 Ni1 112.2(9) . . ?
N8 N9 C30 111.5(12) . . ?
N8 N9 H9A 124.2 . . ?
C30 N9 H9A 124.2 . . ?
N11 N10 C37 109.5(12) . . ?
N11 N10 H10B 125.3 . . ?
C37 N10 H10B 125.3 . . ?
C39 N11 N10 107.4(12) . . ?
C39 N11 Ni2 115.3(10) . . ?
N10 N11 Ni2 136.8(9) . . ?
C40 N12 C44 118.5(14) . . ?
C40 N12 Ni2 115.0(10) . . ?
C44 N12 Ni2 126.4(12) . . ?
C49 N13 C45 118.4(11) . . ?
C49 N13 Ni1 115.1(8) . . ?
C45 N13 Ni1 126.5(9) . . ?
N15 N14 C50 105.5(9) . . ?
N15 N14 Ni1 138.6(8) . . ?
C50 N14 Ni1 115.9(8) . . ?
N14 N15 C52 114.1(10) . . ?
N14 N15 H15A 123.0 . . ?
C52 N15 H15A 123.0 . . ?
N17 N16 C59 110.3(10) . . ?
N17 N16 H16B 124.8 . . ?
C59 N16 H16B 124.8 . . ?
C61 N17 N16 107.7(9) . . ?
C61 N17 Ni2 116.0(8) . . ?
N16 N17 Ni2 136.3(8) . . ?
C66 N18 C62 116.1(13) . . ?
C66 N18 Ni2 128.3(10) . . ?
C62 N18 Ni2 115.5(9) . . ?
N1 C1 C2 122.3(15) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C1 C2 C3 118.4(14) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C2 C3 C4 119.8(14) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 117.7(14) . . ?
C5 C4 H4A 121.1 . . ?
C3 C4 H4A 121.1 . . ?
N1 C5 C4 122.4(12) . . ?
N1 C5 C6 115.2(11) . . ?
C4 C5 C6 122.4(13) . . ?
N2 C6 C7 112.3(11) . . ?
N2 C6 C5 114.6(11) . . ?
C7 C6 C5 133.1(12) . . ?
C6 C7 C8 106.5(11) . . ?
C6 C7 H7A 126.7 . . ?
C8 C7 H7A 126.7 . . ?
N3 C8 C7 104.4(10) . . ?
N3 C8 C9 119.4(10) . . ?
C7 C8 C9 136.2(12) . . ?
C10 C9 C14 119.8(14) . . ?
C10 C9 C8 122.0(12) . . ?
C14 C9 C8 118.2(11) . . ?
C9 C10 C11 121.0(15) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C12 121.8(15) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C13 C12 C11 116.8(15) . . ?
C13 C12 H12A 121.6 . . ?
C11 C12 H12A 121.6 . . ?
C14 C13 C12 119.8(14) . . ?
C14 C13 C15 118.6(12) . . ?
C12 C13 C15 121.6(13) . . ?
C9 C14 C13 120.6(13) . . ?
C9 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
N4 C15 C16 106.6(12) . . ?
N4 C15 C13 121.5(11) . . ?
C16 C15 C13 131.6(14) . . ?
C15 C16 C17 105.3(13) . . ?
C15 C16 H16A 127.4 . . ?
C17 C16 H16A 127.4 . . ?
N5 C17 C16 108.8(12) . . ?
N5 C17 C18 118.3(13) . . ?
C16 C17 C18 132.9(13) . . ?
N6 C18 C19 121.9(13) . . ?
N6 C18 C17 114.7(12) . . ?
C19 C18 C17 123.3(16) . . ?
C18 C19 C20 117.9(15) . . ?
C18 C19 H19A 121.0 . . ?
C20 C19 H19A 121.0 . . ?
C21 C20 C19 120.4(14) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 119.0(15) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C21 C22 N6 121.0(16) . . ?
C21 C22 H22A 119.5 . . ?
N6 C22 H22A 119.5 . . ?
N7 C23 C24 121.2(18) . . ?
N7 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C23 C24 C25 120.1(17) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C26 C25 C24 117.1(16) . . ?
C26 C25 H25A 121.5 . . ?
C24 C25 H25A 121.5 . . ?
C25 C26 C27 120.9(17) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
N7 C27 C26 121.3(16) . . ?
N7 C27 C28 115.1(12) . . ?
C26 C27 C28 123.6(15) . . ?
N8 C28 C29 110.8(13) . . ?
N8 C28 C27 116.6(12) . . ?
C29 C28 C27 132.4(14) . . ?
C30 C29 C28 104.4(12) . . ?
C30 C29 H29A 127.8 . . ?
C28 C29 H29A 127.8 . . ?
N9 C30 C29 107.5(13) . . ?
N9 C30 C31 121.1(14) . . ?
C29 C30 C31 131.3(12) . . ?
C32 C31 C36 115.9(14) . . ?
C32 C31 C30 122.5(14) . . ?
C36 C31 C30 121.4(12) . . ?
C33 C32 C31 122.9(16) . . ?
C33 C32 H32A 118.6 . . ?
C31 C32 H32A 118.6 . . ?
C32 C33 C34 121.2(14) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C33 C34 C35 117.2(15) . . ?
C33 C34 H34A 121.4 . . ?
C35 C34 H34A 121.4 . . ?
C36 C35 C34 118.4(16) . . ?
C36 C35 C37 122.4(11) . . ?
C34 C35 C37 118.7(15) . . ?
C35 C36 C31 124.3(12) . . ?
C35 C36 H36A 117.9 . . ?
C31 C36 H36A 117.9 . . ?
C38 C37 N10 107.7(14) . . ?
C38 C37 C35 131.1(14) . . ?
N10 C37 C35 119.9(13) . . ?
C37 C38 C39 105.6(13) . . ?
C37 C38 H38A 127.2 . . ?
C39 C38 H38A 127.2 . . ?
N11 C39 C38 109.8(13) . . ?
N11 C39 C40 116.9(14) . . ?
C38 C39 C40 133.2(14) . . ?
N12 C40 C41 123.7(16) . . ?
N12 C40 C39 114.6(13) . . ?
C41 C40 C39 121.7(16) . . ?
C42 C41 C40 116.6(17) . . ?
C42 C41 H41A 121.7 . . ?
C40 C41 H41A 121.7 . . ?
C43 C42 C41 120.4(16) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 118.7(16) . . ?
C42 C43 H43A 120.7 . . ?
C44 C43 H43A 120.7 . . ?
N12 C44 C43 122.0(16) . . ?
N12 C44 H44A 119.0 . . ?
C43 C44 H44A 119.0 . . ?
N13 C45 C46 121.7(14) . . ?
N13 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C47 C46 C45 118.7(14) . . ?
C47 C46 H46A 120.7 . . ?
C45 C46 H46A 120.7 . . ?
C46 C47 C48 121.0(14) . . ?
C46 C47 H47A 119.5 . . ?
C48 C47 H47A 119.5 . . ?
C47 C48 C49 116.3(15) . . ?
C47 C48 H48A 121.8 . . ?
C49 C48 H48A 121.8 . . ?
N13 C49 C48 123.9(13) . . ?
N13 C49 C50 114.7(10) . . ?
C48 C49 C50 121.3(13) . . ?
N14 C50 C51 110.3(10) . . ?
N14 C50 C49 117.3(11) . . ?
C51 C50 C49 132.4(11) . . ?
C50 C51 C52 105.3(10) . . ?
C50 C51 H51A 127.4 . . ?
C52 C51 H51A 127.4 . . ?
N15 C52 C51 104.8(10) . . ?
N15 C52 C53 123.0(11) . . ?
C51 C52 C53 132.1(11) . . ?
C58 C53 C54 120.2(12) . . ?
C58 C53 C52 117.6(11) . . ?
C54 C53 C52 122.2(11) . . ?
C55 C54 C53 118.6(11) . . ?
C55 C54 H54A 120.7 . . ?
C53 C54 H54A 120.7 . . ?
C56 C55 C54 121.0(12) . . ?
C56 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C55 C56 C57 121.0(12) . . ?
C55 C56 H56A 119.5 . . ?
C57 C56 H56A 119.5 . . ?
C56 C57 C58 118.9(11) . . ?
C56 C57 C59 121.4(11) . . ?
C58 C57 C59 119.6(11) . . ?
C57 C58 C53 120.1(11) . . ?
C57 C58 H58A 119.9 . . ?
C53 C58 H58A 119.9 . . ?
C60 C59 N16 105.4(11) . . ?
C60 C59 C57 134.7(12) . . ?
N16 C59 C57 119.7(11) . . ?
C59 C60 C61 106.2(11) . . ?
C59 C60 H60A 126.9 . . ?
C61 C60 H60A 126.9 . . ?
N17 C61 C60 110.3(11) . . ?
N17 C61 C62 117.9(11) . . ?
C60 C61 C62 131.8(12) . . ?
C63 C62 N18 122.2(13) . . ?
C63 C62 C61 125.4(13) . . ?
N18 C62 C61 112.1(12) . . ?
C64 C63 C62 118.2(14) . . ?
C64 C63 H63A 120.9 . . ?
C62 C63 H63A 120.9 . . ?
C65 C64 C63 122.2(16) . . ?
C65 C64 H64A 118.9 . . ?
C63 C64 H64A 118.9 . . ?
C64 C65 C66 117.8(16) . . ?
C64 C65 H65A 121.1 . . ?
C66 C65 H65A 121.1 . . ?
N18 C66 C65 123.4(15) . . ?
N18 C66 H66A 118.3 . . ?
C65 C66 H66A 118.3 . . ?
F3 B1 F4 115(2) . . ?
F3 B1 F2 111.7(19) . . ?
F4 B1 F2 112.0(15) . . ?
F3 B1 F1 105.9(15) . . ?
F4 B1 F1 106.1(18) . . ?
F2 B1 F1 105.1(19) . . ?
F6A B2A F5A 112.3(17) . . ?
F6A B2A F7A 111.9(15) . . ?
F5A B2A F7A 111.8(15) . . ?
F6A B2A F8A 111.3(16) . . ?
F5A B2A F8A 105.7(15) . . ?
F7A B2A F8A 103.2(16) . . ?
F7B B2B F6B 110.4(19) . . ?
F7B B2B F8B 109.7(19) . . ?
F6B B2B F8B 109.7(19) . . ?
F7B B2B F5B 108.8(19) . . ?
F6B B2B F5B 108.9(19) . . ?
F8B B2B F5B 109.3(19) . . ?
C1S O1S H1S 110.7 . . ?
O1S C1S H1S1 110.4 . . ?
O1S C1S H1S2 108.1 . . ?
H1S1 C1S H1S2 109.4 . . ?
O1S C1S H1S3 110.0 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 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
Ni1 N2 2.061(10) . ?
Ni1 N14 2.071(10) . ?
Ni1 N8 2.087(11) . ?
Ni1 N7 2.094(11) . ?
Ni1 N1 2.119(10) . ?
Ni1 N13 2.176(10) . ?
Ni2 N17 2.060(10) . ?
Ni2 N18 2.083(12) . ?
Ni2 N11 2.093(13) . ?
Ni2 N5 2.095(13) . ?
Ni2 N6 2.130(10) . ?
Ni2 N12 2.139(11) . ?
N1 C1 1.335(17) . ?
N1 C5 1.335(18) . ?
N2 C6 1.313(16) . ?
N2 N3 1.332(15) . ?
N3 C8 1.365(16) . ?
N3 H3B 0.8800 . ?
N4 C15 1.319(18) . ?
N4 N5 1.321(15) . ?
N4 H4B 0.8800 . ?
N5 C17 1.279(18) . ?
N6 C18 1.34(2) . ?
N6 C22 1.370(19) . ?
N7 C27 1.326(19) . ?
N7 C23 1.35(2) . ?
N8 N9 1.343(16) . ?
N8 C28 1.345(18) . ?
N9 C30 1.345(17) . ?
N9 H9A 0.8800 . ?
N10 N11 1.332(17) . ?
N10 C37 1.382(18) . ?
N10 H10B 0.8800 . ?
N11 C39 1.309(18) . ?
N12 C40 1.32(2) . ?
N12 C44 1.33(2) . ?
N13 C49 1.315(17) . ?
N13 C45 1.337(19) . ?
N14 N15 1.329(14) . ?
N14 C50 1.349(15) . ?
N15 C52 1.355(16) . ?
N15 H15A 0.8800 . ?
N16 N17 1.326(15) . ?
N16 C59 1.396(16) . ?
N16 H16B 0.8800 . ?
N17 C61 1.307(17) . ?
N18 C66 1.319(19) . ?
N18 C62 1.378(18) . ?
C1 C2 1.37(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.39(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.39(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.500(18) . ?
C6 C7 1.343(18) . ?
C7 C8 1.376(18) . ?
C7 H7A 0.9500 . ?
C8 C9 1.485(19) . ?
C9 C10 1.36(2) . ?
C9 C14 1.391(19) . ?
C10 C11 1.38(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.42(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.42(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.41(2) . ?
C13 C15 1.48(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.36(2) . ?
C16 C17 1.40(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.48(2) . ?
C18 C19 1.37(2) . ?
C19 C20 1.41(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.36(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.37(2) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.40(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.41(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.35(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.43(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.43(2) . ?
C28 C29 1.40(2) . ?
C29 C30 1.39(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.46(2) . ?
C31 C32 1.39(2) . ?
C31 C36 1.39(2) . ?
C32 C33 1.34(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.41(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.44(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.35(2) . ?
C35 C37 1.47(2) . ?
C36 H36A 0.9500 . ?
C37 C38 1.33(2) . ?
C38 C39 1.42(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.50(2) . ?
C40 C41 1.39(2) . ?
C41 C42 1.37(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.37(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.37(2) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.39(2) . ?
C45 H45A 0.9500 . ?
C46 C47 1.36(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.37(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.40(2) . ?
C48 H48A 0.9500 . ?
C49 C50 1.479(18) . ?
C50 C51 1.408(18) . ?
C51 C52 1.414(17) . ?
C51 H51A 0.9500 . ?
C52 C53 1.444(18) . ?
C53 C58 1.398(17) . ?
C53 C54 1.400(19) . ?
C54 C55 1.38(2) . ?
C54 H54A 0.9500 . ?
C55 C56 1.37(2) . ?
C55 H55A 0.9500 . ?
C56 C57 1.389(18) . ?
C56 H56A 0.9500 . ?
C57 C58 1.390(18) . ?
C57 C59 1.469(17) . ?
C58 H58A 0.9500 . ?
C59 C60 1.364(18) . ?
C60 C61 1.399(18) . ?
C60 H60A 0.9500 . ?
C61 C62 1.476(19) . ?
C62 C63 1.37(2) . ?
C63 C64 1.37(2) . ?
C63 H63A 0.9500 . ?
C64 C65 1.29(2) . ?
C64 H64A 0.9500 . ?
C65 C66 1.42(3) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
B1 F3 1.32(3) . ?
B1 F4 1.36(3) . ?
B1 F2 1.39(3) . ?
B1 F1 1.49(3) . ?
B2A F6A 1.322(19) . ?
B2A F5A 1.362(19) . ?
B2A F7A 1.382(18) . ?
B2A F8A 1.43(3) . ?
B2B F7B 1.36(3) . ?
B2B F6B 1.36(3) . ?
B2B F8B 1.36(3) . ?
B2B F5B 1.36(3) . ?
O1S C1S 1.26(3) . ?
O1S H1S 0.8402 . ?
C1S H1S1 0.9801 . ?
C1S H1S2 0.9798 . ?
C1S H1S3 0.9802 . ?
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
N3 H3B O1W 0.88 2.00 2.794(16) 148.7 . yes
N4 H4B Cl2B^b 0.88 2.09 2.932(16) 159.1 . yes
N9 H9A Cl1 0.88 2.48 3.286(12) 151.7 . yes
N10 H10B Cl1 0.88 2.59 3.209(11) 128.5 . yes
N15 H15A Cl2A^a 0.88 2.16 2.971(14) 152.6 . yes
N16 H16B Cl1 0.88 2.68 3.357(11) 134.2 . yes
O1S H1S O4W 0.84 2.51 3.02(2) 120.1 . yes
