# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1940725'
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H25 N7 Ni O S2, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C34 H33 N7 Ni O4 S2'
_chemical_formula_weight         726.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8202(9)
_cell_length_b                   12.6519(12)
_cell_length_c                   12.8207(15)
_cell_angle_alpha                104.095(9)
_cell_angle_beta                 96.477(8)
_cell_angle_gamma                95.991(7)
_cell_volume                     1675.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    4393
_cell_measurement_theta_min      2.0239
_cell_measurement_theta_max      28.8652

_exptl_crystal_description       needle
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_reflns_number            13193
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         28.929
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7516
_reflns_number_gt                6090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'Shelxt (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+2.1441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7516
_refine_ls_number_parameters     451
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ni Ni 0.73439(4) 0.74857(3) 0.50939(3) 0.02684(12) Uani 1 1 d . . . . .
S1 S 1.05312(8) 0.89753(7) 0.61749(7) 0.0407(2) Uani 1 1 d . . . . .
S2 S 0.96987(10) 0.94659(9) 0.84135(7) 0.0534(3) Uani 1 1 d . . . . .
O1 O 0.59861(19) 0.73620(17) 0.60501(17) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.8358(2) 0.8149(2) 0.6635(2) 0.0309(5) Uani 1 1 d . . . . .
N2 N 0.7639(3) 0.8057(2) 0.7458(2) 0.0345(6) Uani 1 1 d . . . . .
N3 N 0.3938(3) 0.7285(3) 0.9344(3) 0.0578(9) Uani 1 1 d . . . . .
N4 N 0.6959(2) 0.9013(2) 0.4847(2) 0.0291(5) Uani 1 1 d . . . . .
N5 N 0.5894(2) 0.6980(2) 0.3725(2) 0.0312(5) Uani 1 1 d . . . . .
N6 N 0.8656(2) 0.7293(2) 0.3988(2) 0.0313(5) Uani 1 1 d . . . . .
N7 N 0.7650(2) 0.5853(2) 0.4994(2) 0.0291(5) Uani 1 1 d . . . . .
C1 C 0.5622(3) 0.7524(3) 0.7868(2) 0.0325(7) Uani 1 1 d . . . . .
C2 C 0.4405(3) 0.6977(3) 0.7527(3) 0.0391(7) Uani 1 1 d . . . . .
H2A H 0.4121 0.6683 0.6791 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3624(4) 0.6873(3) 0.8279(3) 0.0511(9) Uani 1 1 d . . . . .
H3A H 0.2822 0.6488 0.8026 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5084(4) 0.7806(4) 0.9664(3) 0.0644(13) Uani 1 1 d . . . . .
H4A H 0.5329 0.8105 1.0405 0.077 Uiso 1 1 calc R U . . .
C5 C 0.5963(4) 0.7943(4) 0.8972(3) 0.0552(11) Uani 1 1 d . . . . .
H5A H 0.6766 0.8312 0.9252 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6466(3) 0.7652(2) 0.7064(2) 0.0281(6) Uani 1 1 d . . . . .
C7 C 0.9461(3) 0.8767(2) 0.6987(2) 0.0301(6) Uani 1 1 d . . . . .
C8 C 1.1308(4) 1.0114(4) 0.8670(4) 0.0629(12) Uani 1 1 d . . . . .
H8A H 1.1497 1.0364 0.8041 0.075 Uiso 1 1 calc R U . . .
H8B H 1.1400 1.0757 0.9282 0.075 Uiso 1 1 calc R U . . .
C9 C 1.2236(5) 0.9387(5) 0.8906(6) 0.103(2) Uani 1 1 d . . . . .
H9A H 1.3068 0.9784 0.9034 0.155 Uiso 1 1 calc R U . . .
H9B H 1.2071 0.9150 0.9540 0.155 Uiso 1 1 calc R U . . .
H9C H 1.2169 0.8757 0.8298 0.155 Uiso 1 1 calc R U . . .
C10 C 0.7483(3) 1.0006(3) 0.5415(3) 0.0346(7) Uani 1 1 d . . . . .
H10A H 0.8127 1.0071 0.5982 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7102(3) 1.0976(3) 0.5195(3) 0.0399(8) Uani 1 1 d . . . . .
H11A H 0.7486 1.1662 0.5619 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6172(3) 1.0902(3) 0.4360(3) 0.0425(8) Uani 1 1 d . . . . .
H12A H 0.5914 1.1535 0.4211 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5605(3) 0.9855(3) 0.3724(3) 0.0373(7) Uani 1 1 d . . . . .
C14 C 0.4608(4) 0.9686(3) 0.2842(3) 0.0481(9) Uani 1 1 d . . . . .
H14A H 0.4323 1.0291 0.2652 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4072(4) 0.8658(3) 0.2280(3) 0.0496(9) Uani 1 1 d . . . . .
H15A H 0.3425 0.8570 0.1709 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3960(4) 0.6618(3) 0.1998(3) 0.0489(9) Uani 1 1 d . . . . .
H17A H 0.3312 0.6489 0.1422 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4484(3) 0.7704(3) 0.2549(3) 0.0408(8) Uani 1 1 d . . . . .
C18 C 0.4407(4) 0.5754(3) 0.2312(3) 0.0507(9) Uani 1 1 d . . . . .
H18A H 0.4073 0.5033 0.1951 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5379(3) 0.5977(3) 0.3190(3) 0.0401(8) Uani 1 1 d . . . . .
H19A H 0.5674 0.5387 0.3405 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5458(3) 0.7841(3) 0.3412(2) 0.0316(6) Uani 1 1 d . . . . .
C21 C 0.6028(3) 0.8932(2) 0.4010(2) 0.0308(6) Uani 1 1 d . . . . .
C22 C 0.9139(3) 0.8009(3) 0.3491(3) 0.0416(8) Uani 1 1 d . . . . .
H22A H 0.8944 0.8724 0.3671 0.050 Uiso 1 1 calc R U . . .
C23 C 0.9930(4) 0.7731(3) 0.2705(3) 0.0495(9) Uani 1 1 d . . . . .
H23A H 1.0243 0.8253 0.2367 0.059 Uiso 1 1 calc R U . . .
C24 C 1.0243(4) 0.6688(3) 0.2436(3) 0.0491(9) Uani 1 1 d . . . . .
H24A H 1.0765 0.6497 0.1911 0.059 Uiso 1 1 calc R U . . .
C25 C 0.9766(3) 0.5903(3) 0.2959(3) 0.0389(7) Uani 1 1 d . . . . .
C26 C 1.0050(3) 0.4795(3) 0.2757(3) 0.0489(9) Uani 1 1 d . . . . .
H26A H 1.0576 0.4562 0.2246 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9573(3) 0.4078(3) 0.3290(3) 0.0468(9) Uani 1 1 d . . . . .
H27A H 0.9785 0.3369 0.3148 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8747(3) 0.4404(3) 0.4067(3) 0.0367(7) Uani 1 1 d . . . . .
C29 C 0.8199(3) 0.3695(3) 0.4632(3) 0.0438(8) Uani 1 1 d . . . . .
H29A H 0.8379 0.2977 0.4523 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7401(4) 0.4074(3) 0.5340(3) 0.0443(8) Uani 1 1 d . . . . .
H30A H 0.7026 0.3613 0.5712 0.053 Uiso 1 1 calc R U . . .
C31 C 0.7148(3) 0.5156(3) 0.5505(3) 0.0372(7) Uani 1 1 d . . . . .
H31A H 0.6603 0.5401 0.5996 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8438(3) 0.5482(2) 0.4277(2) 0.0283(6) Uani 1 1 d . . . . .
C33 C 0.8963(3) 0.6253(2) 0.3730(2) 0.0295(6) Uani 1 1 d . . . . .
O1W O 0.1495(4) 0.6730(5) 1.0023(3) 0.0913(13) Uani 1 1 d D . . . .
H1W1 H 0.219(4) 0.694(7) 0.989(7) 0.19(4) Uiso 1 1 d D . . . .
H1W2 H 0.148(9) 0.606(2) 0.991(9) 0.21(6) Uiso 1 1 d D . . . .
O2W O 0.8986(5) 0.7096(4) 0.9308(5) 0.1000(14) Uani 1 1 d D . . . .
H2W1 H 0.972(3) 0.720(5) 0.961(5) 0.09(2) Uiso 1 1 d D . . . .
H2W2 H 0.898(7) 0.756(7) 0.895(7) 0.25(6) Uiso 1 1 d D . . . .
O1S O 0.7897(5) 0.5418(4) 0.9996(4) 0.1072(14) Uani 1 1 d . . . . .
H1S H 0.8182 0.5927 0.9763 0.161 Uiso 1 1 calc R U . . .
C1S C 0.7057(7) 0.5780(6) 1.0701(5) 0.105(2) Uani 1 1 d . . . . .
H1S1 H 0.7204 0.5508 1.1334 0.157 Uiso 1 1 calc R U . . .
H1S2 H 0.6214 0.5513 1.0344 0.157 Uiso 1 1 calc R U . . .
H1S3 H 0.7172 0.6569 1.0912 0.157 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ni O1 2.034(2) . ?
Ni N1 2.079(3) . ?
Ni N7 2.102(2) . ?
Ni N4 2.107(2) . ?
Ni N6 2.108(3) . ?
Ni N5 2.138(3) . ?
S1 C7 1.684(3) . ?
S2 C7 1.803(3) . ?
S2 C8 1.804(4) . ?
O1 C6 1.293(3) . ?
N1 C7 1.324(4) . ?
N1 N2 1.399(4) . ?
N2 C6 1.312(4) . ?
N3 C4 1.312(5) . ?
N3 C3 1.328(5) . ?
N4 C10 1.321(4) . ?
N4 C21 1.363(4) . ?
N5 C19 1.317(4) . ?
N5 C20 1.359(4) . ?
N6 C22 1.325(4) . ?
N6 C33 1.362(4) . ?
N7 C31 1.328(4) . ?
N7 C32 1.357(4) . ?
C1 C5 1.377(5) . ?
C1 C2 1.391(4) . ?
C1 C6 1.478(4) . ?
C2 C3 1.373(5) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.398(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C8 C9 1.485(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.416(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.363(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.409(5) . ?
C12 H12A 0.9300 . ?
C13 C21 1.410(4) . ?
C13 C14 1.431(5) . ?
C14 C15 1.357(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.434(5) . ?
C15 H15A 0.9300 . ?
C17 C18 1.368(5) . ?
C17 C16 1.407(5) . ?
C17 H17A 0.9300 . ?
C16 C20 1.403(4) . ?
C18 C19 1.403(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.440(4) . ?
C22 C23 1.398(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.367(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.414(5) . ?
C24 H24A 0.9300 . ?
C25 C33 1.410(4) . ?
C25 C26 1.434(5) . ?
C26 C27 1.357(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.428(5) . ?
C27 H27A 0.9300 . ?
C28 C32 1.407(4) . ?
C28 C29 1.408(5) . ?
C29 C30 1.359(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.394(5) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.441(4) . ?
O1W H1W1 0.82(2) . ?
O1W H1W2 0.83(2) . ?
O2W H2W1 0.828(19) . ?
O2W H2W2 0.83(2) . ?
O1S C1S 1.386(7) . ?
O1S H1S 0.8200 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?

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
O1 Ni N1 78.74(9) . . ?
O1 Ni N7 91.17(9) . . ?
N1 Ni N7 95.95(10) . . ?
O1 Ni N4 94.99(9) . . ?
N1 Ni N4 94.97(10) . . ?
N7 Ni N4 168.33(10) . . ?
O1 Ni N6 169.27(9) . . ?
N1 Ni N6 106.96(10) . . ?
N7 Ni N6 79.31(10) . . ?
N4 Ni N6 93.57(10) . . ?
O1 Ni N5 87.63(9) . . ?
N1 Ni N5 164.37(10) . . ?
N7 Ni N5 91.91(10) . . ?
N4 Ni N5 78.48(10) . . ?
N6 Ni N5 87.75(10) . . ?
C7 S2 C8 104.00(19) . . ?
C6 O1 Ni 110.51(18) . . ?
C7 N1 N2 114.1(2) . . ?
C7 N1 Ni 132.9(2) . . ?
N2 N1 Ni 112.16(19) . . ?
C6 N2 N1 111.8(2) . . ?
C4 N3 C3 115.7(3) . . ?
C10 N4 C21 118.0(3) . . ?
C10 N4 Ni 127.9(2) . . ?
C21 N4 Ni 114.06(19) . . ?
C19 N5 C20 118.2(3) . . ?
C19 N5 Ni 128.8(2) . . ?
C20 N5 Ni 113.0(2) . . ?
C22 N6 C33 118.3(3) . . ?
C22 N6 Ni 129.2(2) . . ?
C33 N6 Ni 112.42(19) . . ?
C31 N7 C32 117.8(3) . . ?
C31 N7 Ni 128.6(2) . . ?
C32 N7 Ni 113.56(19) . . ?
C5 C1 C2 116.3(3) . . ?
C5 C1 C6 123.3(3) . . ?
C2 C1 C6 120.4(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
N3 C3 C2 124.2(3) . . ?
N3 C3 H3A 117.9 . . ?
C2 C3 H3A 117.9 . . ?
N3 C4 C5 124.8(4) . . ?
N3 C4 H4A 117.6 . . ?
C5 C4 H4A 117.6 . . ?
C1 C5 C4 118.9(3) . . ?
C1 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
O1 C6 N2 126.3(3) . . ?
O1 C6 C1 117.5(3) . . ?
N2 C6 C1 116.2(3) . . ?
N1 C7 S1 123.8(2) . . ?
N1 C7 S2 114.5(2) . . ?
S1 C7 S2 121.57(18) . . ?
C9 C8 S2 114.1(4) . . ?
C9 C8 H8A 108.7 . . ?
S2 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
S2 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 122.5(3) . . ?
N4 C10 H10A 118.7 . . ?
C11 C10 H10A 118.7 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C12 C13 C21 117.3(3) . . ?
C12 C13 C14 123.7(3) . . ?
C21 C13 C14 119.0(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C20 C16 C17 117.2(3) . . ?
C20 C16 C15 119.2(3) . . ?
C17 C16 C15 123.6(3) . . ?
C17 C18 C19 118.7(4) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
N5 C19 C18 123.2(3) . . ?
N5 C19 H19A 118.4 . . ?
C18 C19 H19A 118.4 . . ?
N5 C20 C16 122.8(3) . . ?
N5 C20 C21 117.5(3) . . ?
C16 C20 C21 119.7(3) . . ?
N4 C21 C13 123.1(3) . . ?
N4 C21 C20 117.0(3) . . ?
C13 C21 C20 119.8(3) . . ?
N6 C22 C23 122.6(3) . . ?
N6 C22 H22A 118.7 . . ?
C23 C22 H22A 118.7 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C33 C25 C24 116.7(3) . . ?
C33 C25 C26 119.0(3) . . ?
C24 C25 C26 124.4(3) . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26A 119.1 . . ?
C25 C26 H26A 119.1 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C32 C28 C29 117.4(3) . . ?
C32 C28 C27 119.1(3) . . ?
C29 C28 C27 123.5(3) . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
N7 C31 C30 122.9(3) . . ?
N7 C31 H31A 118.6 . . ?
C30 C31 H31A 118.6 . . ?
N7 C32 C28 122.8(3) . . ?
N7 C32 C33 116.6(3) . . ?
C28 C32 C33 120.6(3) . . ?
N6 C33 C25 123.1(3) . . ?
N6 C33 C32 117.9(3) . . ?
C25 C33 C32 119.0(3) . . ?
H1W1 O1W H1W2 104(3) . . ?
H2W1 O2W H2W2 103(3) . . ?
C1S O1S H1S 109.5 . . ?
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 . . ?

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
C7 N1 N2 C6 165.8(3) . . . . ?
Ni N1 N2 C6 -5.0(3) . . . . ?
C5 C1 C2 C3 -0.6(5) . . . . ?
C6 C1 C2 C3 -179.3(3) . . . . ?
C4 N3 C3 C2 -1.1(7) . . . . ?
C1 C2 C3 N3 1.5(6) . . . . ?
C3 N3 C4 C5 -0.2(8) . . . . ?
C2 C1 C5 C4 -0.5(6) . . . . ?
C6 C1 C5 C4 178.1(4) . . . . ?
N3 C4 C5 C1 1.0(8) . . . . ?
Ni O1 C6 N2 5.1(4) . . . . ?
Ni O1 C6 C1 -175.1(2) . . . . ?
N1 N2 C6 O1 0.0(4) . . . . ?
N1 N2 C6 C1 -179.8(2) . . . . ?
C5 C1 C6 O1 -170.4(3) . . . . ?
C2 C1 C6 O1 8.2(4) . . . . ?
C5 C1 C6 N2 9.5(5) . . . . ?
C2 C1 C6 N2 -171.9(3) . . . . ?
N2 N1 C7 S1 177.6(2) . . . . ?
Ni N1 C7 S1 -14.0(4) . . . . ?
N2 N1 C7 S2 -6.7(3) . . . . ?
Ni N1 C7 S2 161.74(17) . . . . ?
C8 S2 C7 N1 174.5(3) . . . . ?
C8 S2 C7 S1 -9.7(3) . . . . ?
C7 S2 C8 C9 -85.1(4) . . . . ?
C21 N4 C10 C11 0.9(4) . . . . ?
Ni N4 C10 C11 -177.2(2) . . . . ?
N4 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C21 1.2(5) . . . . ?
C11 C12 C13 C14 178.9(3) . . . . ?
C12 C13 C14 C15 -177.9(3) . . . . ?
C21 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C18 C17 C16 C20 -0.1(5) . . . . ?
C18 C17 C16 C15 -179.7(4) . . . . ?
C14 C15 C16 C20 0.1(6) . . . . ?
C14 C15 C16 C17 179.7(4) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C20 N5 C19 C18 0.2(5) . . . . ?
Ni N5 C19 C18 178.5(3) . . . . ?
C17 C18 C19 N5 -0.6(6) . . . . ?
C19 N5 C20 C16 0.2(5) . . . . ?
Ni N5 C20 C16 -178.3(2) . . . . ?
C19 N5 C20 C21 179.7(3) . . . . ?
Ni N5 C20 C21 1.1(3) . . . . ?
C17 C16 C20 N5 -0.3(5) . . . . ?
C15 C16 C20 N5 179.3(3) . . . . ?
C17 C16 C20 C21 -179.7(3) . . . . ?
C15 C16 C20 C21 -0.1(5) . . . . ?
C10 N4 C21 C13 0.2(4) . . . . ?
Ni N4 C21 C13 178.5(2) . . . . ?
C10 N4 C21 C20 -179.1(3) . . . . ?
Ni N4 C21 C20 -0.8(3) . . . . ?
C12 C13 C21 N4 -1.2(5) . . . . ?
C14 C13 C21 N4 -179.0(3) . . . . ?
C12 C13 C21 C20 178.1(3) . . . . ?
C14 C13 C21 C20 0.2(4) . . . . ?
N5 C20 C21 N4 -0.2(4) . . . . ?
C16 C20 C21 N4 179.2(3) . . . . ?
N5 C20 C21 C13 -179.5(3) . . . . ?
C16 C20 C21 C13 -0.1(4) . . . . ?
C33 N6 C22 C23 1.0(5) . . . . ?
Ni N6 C22 C23 -174.7(3) . . . . ?
N6 C22 C23 C24 -0.8(6) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 C33 1.1(5) . . . . ?
C23 C24 C25 C26 -178.7(3) . . . . ?
C33 C25 C26 C27 -0.4(5) . . . . ?
C24 C25 C26 C27 179.5(4) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C26 C27 C28 C32 -0.2(5) . . . . ?
C26 C27 C28 C29 178.6(3) . . . . ?
C32 C28 C29 C30 0.4(5) . . . . ?
C27 C28 C29 C30 -178.5(3) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C32 N7 C31 C30 0.3(5) . . . . ?
Ni N7 C31 C30 177.9(2) . . . . ?
C29 C30 C31 N7 0.3(5) . . . . ?
C31 N7 C32 C28 -0.6(4) . . . . ?
Ni N7 C32 C28 -178.5(2) . . . . ?
C31 N7 C32 C33 179.7(3) . . . . ?
Ni N7 C32 C33 1.7(3) . . . . ?
C29 C28 C32 N7 0.3(4) . . . . ?
C27 C28 C32 N7 179.2(3) . . . . ?
C29 C28 C32 C33 180.0(3) . . . . ?
C27 C28 C32 C33 -1.1(4) . . . . ?
C22 N6 C33 C25 -0.1(4) . . . . ?
Ni N6 C33 C25 176.2(2) . . . . ?
C22 N6 C33 C32 179.8(3) . . . . ?
Ni N6 C33 C32 -3.9(3) . . . . ?
C24 C25 C33 N6 -0.9(5) . . . . ?
C26 C25 C33 N6 179.0(3) . . . . ?
C24 C25 C33 C32 179.2(3) . . . . ?
C26 C25 C33 C32 -0.9(4) . . . . ?
N7 C32 C33 N6 1.5(4) . . . . ?
C28 C32 C33 N6 -178.2(3) . . . . ?
N7 C32 C33 C25 -178.6(3) . . . . ?
C28 C32 C33 C25 1.6(4) . . . . ?

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
C8 H8A S1 0.97 2.63 3.148(4) 113.9 .
C19 H19A N7 0.93 2.69 3.222(4) 117.1 .
C22 H22A S1 0.93 2.86 3.709(4) 152.1 2_776
C31 H31A O1 0.93 2.62 3.136(4) 115.4 .
O1W H1W1 N3 0.82(2) 2.13(3) 2.944(5) 172(9) .
O1W H1W2 O1S 0.83(2) 2.07(4) 2.857(8) 158(10) 2_667
O2W H2W1 O1W 0.828(19) 2.12(3) 2.887(7) 155(6) 1_655
O2W H2W2 S2 0.83(2) 2.73(4) 3.506(5) 157(7) .
O2W H2W2 N2 0.83(2) 2.51(4) 3.197(7) 141(7) .
O1S H1S O2W 0.82 1.88 2.701(6) 174.5 .

_refine_diff_density_max         1.088
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.082



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1940897'
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
4(C34 H26 N6 Ni O2 S2), 7(C H Cl3), 4(H2 O)
;
_chemical_formula_sum            'C143 H119 Cl21 N24 Ni4 O12 S8'
_chemical_formula_weight         3601.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1272(12)
_cell_length_b                   20.0705(13)
_cell_length_c                   11.5195(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.170(7)
_cell_angle_gamma                90
_cell_volume                     3936.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2862
_cell_measurement_theta_min      3.2730
_cell_measurement_theta_max      21.8530

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1838
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_reflns_number            21378
_diffrn_reflns_av_unetI/netI     0.2255
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.001
_diffrn_reflns_theta_max         29.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             8758
_reflns_number_gt                3080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8758
_refine_ls_number_parameters     513
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.2124
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2041
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ni Ni 1.25803(4) 0.49728(4) -0.51468(7) 0.0382(2) Uani 1 1 d . . . . .
S1 S 1.21718(11) 0.35588(8) -0.31645(17) 0.0639(5) Uani 1 1 d . . . . .
S2 S 1.22012(12) 0.45877(9) -0.12246(16) 0.0664(6) Uani 1 1 d . . . . .
O1 O 1.2973(2) 0.58758(18) -0.4482(3) 0.0405(10) Uani 1 1 d . . . . .
O2 O 1.2104(2) 0.6287(2) -0.1285(4) 0.0552(12) Uani 1 1 d . . . . .
H2 H 1.210965 0.592970 -0.162818 0.083 Uiso 1 1 calc R U . . .
N1 N 1.2396(2) 0.4857(2) -0.3402(4) 0.0385(12) Uani 1 1 d . . . . .
N2 N 1.2449(3) 0.5482(2) -0.2848(4) 0.0385(12) Uani 1 1 d . . . . .
N3 N 1.1452(3) 0.5367(3) -0.5627(4) 0.0462(13) Uani 1 1 d . . . . .
N4 N 1.2000(3) 0.4141(2) -0.5897(4) 0.0426(13) Uani 1 1 d . . . . .
N5 N 1.2960(3) 0.5195(2) -0.6785(4) 0.0392(12) Uani 1 1 d . . . . .
N6 N 1.3684(3) 0.4525(2) -0.4982(4) 0.0397(12) Uani 1 1 d . . . . .
C1 C 1.2519(3) 0.6735(3) -0.1816(5) 0.0439(16) Uani 1 1 d . . . . .
C2 C 1.2615(4) 0.7362(3) -0.1304(6) 0.0574(19) Uani 1 1 d . . . . .
H2A H 1.237758 0.745530 -0.063322 0.069 Uiso 1 1 calc R U . . .
C3 C 1.3060(4) 0.7853(3) -0.1782(7) 0.062(2) Uani 1 1 d . . . . .
H3A H 1.314278 0.826246 -0.141101 0.075 Uiso 1 1 calc R U . . .
C4 C 1.3375(4) 0.7724(3) -0.2809(7) 0.063(2) Uani 1 1 d . . . . .
H4A H 1.365975 0.805148 -0.314869 0.075 Uiso 1 1 calc R U . . .
C5 C 1.3269(3) 0.7107(3) -0.3335(5) 0.0436(16) Uani 1 1 d . . . . .
H5A H 1.348922 0.702367 -0.402397 0.052 Uiso 1 1 calc R U . . .
C6 C 1.2844(3) 0.6612(3) -0.2865(5) 0.0364(15) Uani 1 1 d . . . . .
C7 C 1.2754(3) 0.5953(3) -0.3463(5) 0.0338(14) Uani 1 1 d . . . . .
C8 C 1.2261(3) 0.4364(3) -0.2709(6) 0.0452(16) Uani 1 1 d . . . . .
C9 C 1.186(2) 0.383(3) -0.0520(14) 0.088(2) Uani 0.244(14) 1 d D U P A 1
H9A H 1.130981 0.387457 -0.043319 0.105 Uiso 0.244(14) 1 calc R U P A 1
H9B H 1.193115 0.345002 -0.101528 0.105 Uiso 0.244(14) 1 calc R U P A 1
C10 C 1.2328(17) 0.3714(17) 0.0700(14) 0.089(3) Uani 0.244(14) 1 d D U P A 1
H10A H 1.221455 0.406690 0.122009 0.134 Uiso 0.244(14) 1 calc R U P A 1
H10B H 1.288113 0.370841 0.062587 0.134 Uiso 0.244(14) 1 calc R U P A 1
H10C H 1.217501 0.329552 0.100805 0.134 Uiso 0.244(14) 1 calc R U P A 1
C9A C 1.1940(9) 0.3848(10) -0.0572(7) 0.087(2) Uani 0.756(14) 1 d D U P A 2
H9A1 H 1.144933 0.368061 -0.096366 0.105 Uiso 0.756(14) 1 calc R U P A 2
H9A2 H 1.234270 0.351327 -0.062742 0.105 Uiso 0.756(14) 1 calc R U P A 2
C10A C 1.1848(8) 0.3997(6) 0.0733(7) 0.090(2) Uani 0.756(14) 1 d D U P A 2
H10D H 1.233804 0.415707 0.111504 0.135 Uiso 0.756(14) 1 calc R U P A 2
H10E H 1.169937 0.359717 0.110849 0.135 Uiso 0.756(14) 1 calc R U P A 2
H10F H 1.145006 0.433038 0.077843 0.135 Uiso 0.756(14) 1 calc R U P A 2
C11 C 1.1206(4) 0.5987(4) -0.5517(6) 0.063(2) Uani 1 1 d . . . . .
H11A H 1.155864 0.630829 -0.520154 0.075 Uiso 1 1 calc R U . . .
C12 C 1.0417(5) 0.6172(4) -0.5868(7) 0.077(2) Uani 1 1 d . . . . .
H12A H 1.024898 0.660711 -0.577260 0.093 Uiso 1 1 calc R U . . .
C13 C 0.9918(5) 0.5708(5) -0.6341(7) 0.084(3) Uani 1 1 d . . . . .
H13A H 0.940257 0.582981 -0.658238 0.100 Uiso 1 1 calc R U . . .
C14 C 1.0144(4) 0.5055(4) -0.6483(6) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.9647(4) 0.4519(6) -0.6971(7) 0.089(3) Uani 1 1 d . . . . .
H15A H 0.912174 0.460632 -0.721281 0.106 Uiso 1 1 calc R U . . .
C16 C 0.9923(5) 0.3902(5) -0.7084(7) 0.084(3) Uani 1 1 d . . . . .
H16A H 0.958829 0.357067 -0.740847 0.101 Uiso 1 1 calc R U . . .
C17 C 1.0704(4) 0.3749(4) -0.6725(6) 0.0573(19) Uani 1 1 d . . . . .
C18 C 1.1019(5) 0.3131(4) -0.6837(7) 0.078(2) Uani 1 1 d . . . . .
H18A H 1.069600 0.278478 -0.713127 0.093 Uiso 1 1 calc R U . . .
C19 C 1.1791(6) 0.3010(3) -0.6530(7) 0.084(3) Uani 1 1 d . . . . .
H19A H 1.199839 0.258787 -0.662671 0.101 Uiso 1 1 calc R U . . .
C20 C 1.2281(4) 0.3541(3) -0.6053(6) 0.0585(19) Uani 1 1 d . . . . .
H20A H 1.281276 0.346017 -0.584846 0.070 Uiso 1 1 calc R U . . .
C21 C 1.1228(4) 0.4245(3) -0.6245(5) 0.0515(18) Uani 1 1 d . . . . .
C22 C 1.0942(3) 0.4902(3) -0.6115(5) 0.0466(16) Uani 1 1 d . . . . .
C23 C 1.2606(3) 0.5525(3) -0.7686(6) 0.0439(16) Uani 1 1 d . . . . .
H23A H 1.212329 0.572113 -0.759983 0.053 Uiso 1 1 calc R U . . .
C24 C 1.2903(4) 0.5600(3) -0.8745(6) 0.0562(18) Uani 1 1 d . . . . .
H24A H 1.261690 0.582369 -0.935710 0.067 Uiso 1 1 calc R U . . .
C25 C 1.3627(4) 0.5338(4) -0.8879(6) 0.064(2) Uani 1 1 d . . . . .
H25A H 1.384623 0.539790 -0.957628 0.077 Uiso 1 1 calc R U . . .
C26 C 1.4036(3) 0.4981(3) -0.7965(5) 0.0479(15) Uani 1 1 d . . . . .
C27 C 1.4781(4) 0.4692(4) -0.8017(7) 0.071(2) Uani 1 1 d . . . . .
H27A H 1.502006 0.472898 -0.870158 0.085 Uiso 1 1 calc R U . . .
C28 C 1.5150(4) 0.4368(4) -0.7115(7) 0.066(2) Uani 1 1 d . . . . .
H28A H 1.564475 0.418895 -0.717869 0.080 Uiso 1 1 calc R U . . .
C29 C 1.4806(3) 0.4289(3) -0.6051(6) 0.0482(17) Uani 1 1 d . . . . .
C30 C 1.5162(3) 0.3968(3) -0.5025(7) 0.0564(19) Uani 1 1 d . . . . .
H30A H 1.566570 0.379284 -0.501597 0.068 Uiso 1 1 calc R U . . .
C31 C 1.4776(4) 0.3914(3) -0.4062(6) 0.0538(18) Uani 1 1 d . . . . .
H31A H 1.500531 0.368867 -0.340700 0.065 Uiso 1 1 calc R U . . .
C32 C 1.4044(3) 0.4195(3) -0.4058(5) 0.0497(17) Uani 1 1 d . . . . .
H32A H 1.378758 0.415507 -0.339005 0.060 Uiso 1 1 calc R U . . .
C33 C 1.4067(3) 0.4570(3) -0.5963(5) 0.0362(14) Uani 1 1 d . . . . .
C34 C 1.3672(3) 0.4925(3) -0.6938(5) 0.0409(15) Uani 1 1 d . . . . .
C1S C 0.9266(3) 0.3409(2) -0.0269(5) 0.089(3) Uani 1 1 d D . . . .
H1S H 0.893793 0.344113 0.037534 0.106 Uiso 1 1 calc R U . . .
Cl1S Cl 1.01188(14) 0.29718(12) 0.0216(2) 0.1218(9) Uani 1 1 d D . . . .
Cl2S Cl 0.87429(14) 0.29915(13) -0.1421(2) 0.1316(10) Uani 1 1 d D . . . .
Cl3S Cl 0.95019(17) 0.42074(13) -0.0690(3) 0.1450(11) Uani 1 1 d D . . . .
C2S C 1.3846(5) 0.3065(3) -0.0926(6) 0.213(6) Uani 0.75 1 d D U P . .
H2SA H 1.332914 0.315620 -0.134743 0.256 Uiso 0.75 1 calc R U P . .
Cl4S Cl 1.3714(3) 0.2764(3) 0.0455(4) 0.231(3) Uani 0.75 1 d D . P . .
Cl5S Cl 1.4311(3) 0.2472(2) -0.1690(4) 0.225(3) Uani 0.75 1 d D . P . .
Cl6S Cl 1.4379(4) 0.3793(2) -0.0824(4) 0.226(3) Uani 0.75 1 d D . P . .
O1W O 1.5353(4) 0.3031(3) 0.0425(7) 0.156(3) Uani 1 1 d D . . . .
H1W1 H 1.495386 0.308315 -0.014083 0.234 Uiso 1 1 d DR U . . .
H1W2 H 1.507606 0.302655 0.099607 0.234 Uiso 1 1 d DR U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ni O1 2.052(4) . ?
Ni N1 2.080(5) . ?
Ni N4 2.083(5) . ?
Ni N6 2.084(4) . ?
Ni N3 2.106(5) . ?
Ni N5 2.109(5) . ?
S1 C8 1.701(6) . ?
S2 C9A 1.744(18) . ?
S2 C8 1.782(6) . ?
S2 C9 1.84(5) . ?
O1 C7 1.280(6) . ?
O2 C1 1.335(7) . ?
O2 H2 0.8200 . ?
N1 C8 1.308(7) . ?
N1 N2 1.406(6) . ?
N2 C7 1.321(7) . ?
N3 C11 1.325(7) . ?
N3 C22 1.358(7) . ?
N4 C20 1.317(7) . ?
N4 C21 1.356(7) . ?
N5 C23 1.324(7) . ?
N5 C34 1.362(7) . ?
N6 C32 1.346(7) . ?
N6 C33 1.370(7) . ?
C1 C2 1.392(8) . ?
C1 C6 1.406(8) . ?
C2 C3 1.394(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.377(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.493(7) . ?
C9 C10 1.557(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9A C10A 1.557(12) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11 C12 1.418(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.339(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.380(10) . ?
C13 H13A 0.9300 . ?
C14 C22 1.421(8) . ?
C14 C15 1.447(10) . ?
C15 C16 1.337(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.391(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.365(9) . ?
C17 C21 1.412(8) . ?
C18 C19 1.352(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.429(9) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.421(8) . ?
C23 C24 1.379(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.398(8) . ?
C25 H25A 0.9300 . ?
C26 C34 1.400(8) . ?
C26 C27 1.408(8) . ?
C27 C28 1.327(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.425(9) . ?
C28 H28A 0.9300 . ?
C29 C33 1.399(7) . ?
C29 C30 1.424(8) . ?
C30 C31 1.355(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.375(8) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.437(7) . ?
C1S Cl3S 1.735(4) . ?
C1S Cl2S 1.735(4) . ?
C1S Cl1S 1.743(4) . ?
C1S H1S 0.9800 . ?
C2S Cl6S 1.721(5) . ?
C2S Cl5S 1.725(5) . ?
C2S Cl4S 1.739(5) . ?
C2S H2SA 0.9800 . ?
O1W H1W1 0.8988 . ?
O1W H1W2 0.8514 . ?

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
O1 Ni N1 79.37(16) . . ?
O1 Ni N4 170.15(16) . . ?
N1 Ni N4 101.33(18) . . ?
O1 Ni N6 95.11(16) . . ?
N1 Ni N6 95.39(18) . . ?
N4 Ni N6 94.60(18) . . ?
O1 Ni N3 91.21(17) . . ?
N1 Ni N3 93.78(18) . . ?
N4 Ni N3 78.94(19) . . ?
N6 Ni N3 169.68(19) . . ?
O1 Ni N5 91.55(16) . . ?
N1 Ni N5 168.90(17) . . ?
N4 Ni N5 88.72(18) . . ?
N6 Ni N5 78.94(19) . . ?
N3 Ni N5 92.76(18) . . ?
C9A S2 C8 104.1(5) . . ?
C8 S2 C9 105.6(11) . . ?
C7 O1 Ni 109.4(3) . . ?
C1 O2 H2 109.5 . . ?
C8 N1 N2 113.9(5) . . ?
C8 N1 Ni 136.8(4) . . ?
N2 N1 Ni 109.3(3) . . ?
C7 N2 N1 113.8(5) . . ?
C11 N3 C22 119.2(6) . . ?
C11 N3 Ni 128.3(5) . . ?
C22 N3 Ni 112.5(4) . . ?
C20 N4 C21 117.4(5) . . ?
C20 N4 Ni 128.6(4) . . ?
C21 N4 Ni 114.0(4) . . ?
C23 N5 C34 116.0(5) . . ?
C23 N5 Ni 130.4(4) . . ?
C34 N5 Ni 113.5(4) . . ?
C32 N6 C33 117.7(5) . . ?
C32 N6 Ni 128.2(4) . . ?
C33 N6 Ni 114.0(4) . . ?
O2 C1 C2 117.3(6) . . ?
O2 C1 C6 123.8(5) . . ?
C2 C1 C6 118.9(6) . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 119.4(6) . . ?
C1 C6 C7 121.4(5) . . ?
O1 C7 N2 125.3(5) . . ?
O1 C7 C6 120.3(5) . . ?
N2 C7 C6 114.4(5) . . ?
N1 C8 S1 123.2(5) . . ?
N1 C8 S2 115.3(4) . . ?
S1 C8 S2 121.5(4) . . ?
C10 C9 S2 112(3) . . ?
C10 C9 H9A 109.3 . . ?
S2 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
S2 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10A C9A S2 108.0(11) . . ?
C10A C9A H9A1 110.1 . . ?
S2 C9A H9A1 110.1 . . ?
C10A C9A H9A2 110.1 . . ?
S2 C9A H9A2 110.1 . . ?
H9A1 C9A H9A2 108.4 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N3 C11 C12 121.4(7) . . ?
N3 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C13 C12 C11 118.8(7) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 122.3(7) . . ?
C12 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C13 C14 C22 116.3(7) . . ?
C13 C14 C15 126.3(7) . . ?
C22 C14 C15 117.4(7) . . ?
C16 C15 C14 121.9(7) . . ?
C16 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C15 C16 C17 120.9(8) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C16 123.4(8) . . ?
C18 C17 C21 115.8(7) . . ?
C16 C17 C21 120.8(7) . . ?
C19 C18 C17 121.7(7) . . ?
C19 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C18 C19 C20 118.9(7) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
N4 C20 C19 121.7(7) . . ?
N4 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
N4 C21 C17 124.5(6) . . ?
N4 C21 C22 116.6(5) . . ?
C17 C21 C22 118.9(6) . . ?
N3 C22 C21 117.9(5) . . ?
N3 C22 C14 122.0(6) . . ?
C21 C22 C14 120.1(6) . . ?
N5 C23 C24 124.5(6) . . ?
N5 C23 H23A 117.8 . . ?
C24 C23 H23A 117.8 . . ?
C25 C24 C23 118.8(6) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C24 C25 C26 119.8(6) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C34 116.4(6) . . ?
C25 C26 C27 124.2(6) . . ?
C34 C26 C27 119.4(6) . . ?
C28 C27 C26 121.8(6) . . ?
C28 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
C27 C28 C29 121.4(6) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C33 C29 C30 115.6(6) . . ?
C33 C29 C28 118.6(6) . . ?
C30 C29 C28 125.7(6) . . ?
C31 C30 C29 120.8(6) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 119.7(6) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
N6 C32 C31 122.7(6) . . ?
N6 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
N6 C33 C29 123.4(5) . . ?
N6 C33 C34 116.7(5) . . ?
C29 C33 C34 119.9(6) . . ?
N5 C34 C26 124.3(5) . . ?
N5 C34 C33 116.7(5) . . ?
C26 C34 C33 119.0(5) . . ?
Cl3S C1S Cl2S 110.4(3) . . ?
Cl3S C1S Cl1S 110.0(3) . . ?
Cl2S C1S Cl1S 110.4(3) . . ?
Cl3S C1S H1S 108.7 . . ?
Cl2S C1S H1S 108.7 . . ?
Cl1S C1S H1S 108.7 . . ?
Cl6S C2S Cl5S 110.5(4) . . ?
Cl6S C2S Cl4S 110.7(4) . . ?
Cl5S C2S Cl4S 109.9(4) . . ?
Cl6S C2S H2SA 108.6 . . ?
Cl5S C2S H2SA 108.6 . . ?
Cl4S C2S H2SA 108.6 . . ?
H1W1 O1W H1W2 96.8 . . ?

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
C8 N1 N2 C7 165.7(5) . . . . ?
Ni N1 N2 C7 -13.2(5) . . . . ?
O2 C1 C2 C3 178.0(6) . . . . ?
C6 C1 C2 C3 -3.5(9) . . . . ?
C1 C2 C3 C4 3.4(10) . . . . ?
C2 C3 C4 C5 -1.9(10) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C4 C5 C6 C7 -179.4(5) . . . . ?
O2 C1 C6 C5 -179.5(5) . . . . ?
C2 C1 C6 C5 2.1(8) . . . . ?
O2 C1 C6 C7 -0.9(8) . . . . ?
C2 C1 C6 C7 -179.3(5) . . . . ?
Ni O1 C7 N2 11.2(6) . . . . ?
Ni O1 C7 C6 -169.7(4) . . . . ?
N1 N2 C7 O1 1.6(7) . . . . ?
N1 N2 C7 C6 -177.6(4) . . . . ?
C5 C6 C7 O1 -9.7(7) . . . . ?
C1 C6 C7 O1 171.7(5) . . . . ?
C5 C6 C7 N2 169.5(5) . . . . ?
C1 C6 C7 N2 -9.1(7) . . . . ?
N2 N1 C8 S1 180.0(4) . . . . ?
Ni N1 C8 S1 -1.4(8) . . . . ?
N2 N1 C8 S2 -1.6(6) . . . . ?
Ni N1 C8 S2 177.0(3) . . . . ?
C9A S2 C8 N1 175.2(7) . . . . ?
C9 S2 C8 N1 171.7(12) . . . . ?
C9A S2 C8 S1 -6.3(7) . . . . ?
C9 S2 C8 S1 -9.8(12) . . . . ?
C8 S2 C9 C10 137(2) . . . . ?
C8 S2 C9A C10A -178.4(9) . . . . ?
C22 N3 C11 C12 1.6(9) . . . . ?
Ni N3 C11 C12 -178.9(5) . . . . ?
N3 C11 C12 C13 -1.2(11) . . . . ?
C11 C12 C13 C14 0.9(12) . . . . ?
C12 C13 C14 C22 -1.0(11) . . . . ?
C12 C13 C14 C15 179.3(8) . . . . ?
C13 C14 C15 C16 179.2(8) . . . . ?
C22 C14 C15 C16 -0.5(11) . . . . ?
C14 C15 C16 C17 0.6(13) . . . . ?
C15 C16 C17 C18 -178.9(8) . . . . ?
C15 C16 C17 C21 -0.9(12) . . . . ?
C16 C17 C18 C19 176.7(7) . . . . ?
C21 C17 C18 C19 -1.5(11) . . . . ?
C17 C18 C19 C20 1.4(12) . . . . ?
C21 N4 C20 C19 -2.3(9) . . . . ?
Ni N4 C20 C19 176.5(5) . . . . ?
C18 C19 C20 N4 0.6(11) . . . . ?
C20 N4 C21 C17 2.2(9) . . . . ?
Ni N4 C21 C17 -176.8(5) . . . . ?
C20 N4 C21 C22 -177.5(6) . . . . ?
Ni N4 C21 C22 3.5(7) . . . . ?
C18 C17 C21 N4 -0.4(10) . . . . ?
C16 C17 C21 N4 -178.5(6) . . . . ?
C18 C17 C21 C22 179.3(6) . . . . ?
C16 C17 C21 C22 1.2(10) . . . . ?
C11 N3 C22 C21 178.6(6) . . . . ?
Ni N3 C22 C21 -0.9(7) . . . . ?
C11 N3 C22 C14 -1.8(9) . . . . ?
Ni N3 C22 C14 178.7(5) . . . . ?
N4 C21 C22 N3 -1.7(8) . . . . ?
C17 C21 C22 N3 178.5(5) . . . . ?
N4 C21 C22 C14 178.6(5) . . . . ?
C17 C21 C22 C14 -1.1(9) . . . . ?
C13 C14 C22 N3 1.4(9) . . . . ?
C15 C14 C22 N3 -178.9(6) . . . . ?
C13 C14 C22 C21 -179.0(6) . . . . ?
C15 C14 C22 C21 0.7(9) . . . . ?
C34 N5 C23 C24 1.1(8) . . . . ?
Ni N5 C23 C24 -175.7(4) . . . . ?
N5 C23 C24 C25 -2.5(10) . . . . ?
C23 C24 C25 C26 2.5(10) . . . . ?
C24 C25 C26 C34 -1.2(9) . . . . ?
C24 C25 C26 C27 179.9(6) . . . . ?
C25 C26 C27 C28 178.7(7) . . . . ?
C34 C26 C27 C28 -0.2(11) . . . . ?
C26 C27 C28 C29 0.8(12) . . . . ?
C27 C28 C29 C33 -0.9(11) . . . . ?
C27 C28 C29 C30 -178.1(7) . . . . ?
C33 C29 C30 C31 3.4(9) . . . . ?
C28 C29 C30 C31 -179.2(7) . . . . ?
C29 C30 C31 C32 -2.5(10) . . . . ?
C33 N6 C32 C31 0.9(8) . . . . ?
Ni N6 C32 C31 179.3(4) . . . . ?
C30 C31 C32 N6 0.2(9) . . . . ?
C32 N6 C33 C29 0.2(8) . . . . ?
Ni N6 C33 C29 -178.4(4) . . . . ?
C32 N6 C33 C34 -179.9(5) . . . . ?
Ni N6 C33 C34 1.4(6) . . . . ?
C30 C29 C33 N6 -2.3(8) . . . . ?
C28 C29 C33 N6 -179.9(6) . . . . ?
C30 C29 C33 C34 177.9(5) . . . . ?
C28 C29 C33 C34 0.3(9) . . . . ?
C23 N5 C34 C26 0.3(8) . . . . ?
Ni N5 C34 C26 177.6(5) . . . . ?
C23 N5 C34 C33 179.4(5) . . . . ?
Ni N5 C34 C33 -3.3(6) . . . . ?
C25 C26 C34 N5 -0.2(9) . . . . ?
C27 C26 C34 N5 178.8(6) . . . . ?
C25 C26 C34 C33 -179.3(5) . . . . ?
C27 C26 C34 C33 -0.3(9) . . . . ?
N6 C33 C34 N5 1.3(7) . . . . ?
C29 C33 C34 N5 -178.9(5) . . . . ?
N6 C33 C34 C26 -179.6(5) . . . . ?
C29 C33 C34 C26 0.3(8) . . . . ?

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
O2 H2 S2 0.82 2.73 3.415(5) 141.5 . yes
O2 H2 N2 0.82 1.81 2.536(6) 145.9 . yes
C9 H9A Cl1S 0.97 2.89 3.63(4) 134.4 . yes
C9 H9B S1 0.97 2.56 3.19(2) 122.8 . yes
C10 H10B Cl4S 0.96 2.39 3.08(3) 128.3 . yes
C9A H9A2 Cl4S 0.97 2.95 3.820(18) 149.9 . yes
C11 H11A O1 0.93 2.62 3.139(8) 115.6 . yes
C12 H12A Cl1S 0.93 2.90 3.822(8) 172.5 2_754 yes
C19 H19A S1 0.93 2.94 3.762(8) 148.3 4_565 yes
C24 H24A O2 0.93 2.48 3.387(8) 165.3 1_554 yes
C1S H1S O2 0.98 2.23 3.160(7) 157.5 3_765 yes
C2S H2SA S1 0.98 2.84 3.777(9) 160.0 . yes
O1W H1W2 Cl4S 0.85 2.41 2.863(8) 114.0 . yes
O1W H1W1 Cl5S 0.90 2.34 3.073(8) 138.7 . yes
O1W H1W1 Cl6S 0.90 1.86 2.584(8) 136.3 . yes
O1W H1W2 Cl4S 0.85 2.41 2.863(8) 114.0 . yes

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.083



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1941040'
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H36 N6 Ni O2 S4'
_chemical_formula_weight         723.60

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8513(9)
_cell_length_b                   9.9415(10)
_cell_length_c                   10.9782(10)
_cell_angle_alpha                68.212(9)
_cell_angle_beta                 89.716(8)
_cell_angle_gamma                74.358(9)
_cell_volume                     858.90(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12895
_cell_measurement_theta_min      3.5934
_cell_measurement_theta_max      29.4716

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             378.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.847
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12689
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.593
_diffrn_reflns_theta_max         29.471
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4773
_reflns_number_gt                3431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.2635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4773
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ni Ni 0.0000 0.5000 0.5000 0.03413(12) Uani 1 2 d S . P . .
S2 S 0.18584(6) 0.52650(8) 0.78358(6) 0.05542(18) Uani 1 1 d . . . . .
S1 S 0.50831(6) 0.35919(8) 0.73855(7) 0.05966(19) Uani 1 1 d . . . . .
O1 O 0.12301(15) 0.38853(16) 0.39184(13) 0.0409(3) Uani 1 1 d . . . . .
N2 N 0.23142(18) 0.42372(19) 0.59925(15) 0.0373(4) Uani 1 1 d . . . . .
N3 N 0.04927(19) 0.70037(19) 0.37693(17) 0.0413(4) Uani 1 1 d . . . . .
N1 N 0.32810(19) 0.3466(2) 0.53220(17) 0.0410(4) Uani 1 1 d . . . . .
C8 C 0.2683(2) 0.3334(2) 0.42903(18) 0.0342(4) Uani 1 1 d . . . . .
C5 C 0.3729(2) 0.2495(2) 0.35943(19) 0.0358(4) Uani 1 1 d . . . . .
C9 C 0.3108(2) 0.4313(2) 0.6966(2) 0.0385(4) Uani 1 1 d . . . . .
C4 C 0.3090(2) 0.2448(3) 0.2473(2) 0.0493(5) Uani 1 1 d . . . . .
H4 H 0.2030 0.2947 0.2173 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0616(3) 0.7305(3) 0.2492(2) 0.0491(5) Uani 1 1 d . . . . .
H16 H 0.0468 0.6616 0.2152 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5574(3) 0.0891(3) 0.2215(2) 0.0499(5) Uani 1 1 d . . . . .
C12 C 0.0721(3) 0.8000(3) 0.4243(3) 0.0572(6) Uani 1 1 d . . . . .
H12 H 0.0660 0.7801 0.5136 0.069 Uiso 1 1 calc R U . . .
C3 C 0.4005(3) 0.1669(3) 0.1790(3) 0.0567(6) Uani 1 1 d . . . . .
H3 H 0.3554 0.1668 0.1027 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3195(3) 0.5390(3) 0.8988(2) 0.0541(6) Uani 1 1 d . . . . .
H10A H 0.3780 0.4385 0.9595 0.065 Uiso 1 1 calc R U . . .
H10B H 0.3941 0.5902 0.8523 0.065 Uiso 1 1 calc R U . . .
C15 C 0.0950(3) 0.8583(3) 0.1654(3) 0.0605(6) Uani 1 1 d . . . . .
H15 H 0.1034 0.8748 0.0769 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1157(3) 0.9604(3) 0.2135(3) 0.0696(8) Uani 1 1 d . . . . .
H14 H 0.1370 1.0486 0.1583 0.084 Uiso 1 1 calc R U . . .
C13 C 0.1044(4) 0.9312(3) 0.3452(3) 0.0721(8) Uani 1 1 d . . . . .
H13 H 0.1184 0.9993 0.3806 0.086 Uiso 1 1 calc R U . . .
C6 C 0.5304(3) 0.1743(3) 0.4014(3) 0.0632(7) Uani 1 1 d . . . . .
H6 H 0.5763 0.1768 0.4762 0.076 Uiso 1 1 calc R U . . .
C7 C 0.6202(3) 0.0952(3) 0.3334(3) 0.0711(8) Uani 1 1 d . . . . .
H7 H 0.7259 0.0447 0.3637 0.085 Uiso 1 1 calc R U . . .
C1 C 0.6552(3) 0.0017(3) 0.1475(3) 0.0738(8) Uani 1 1 d . . . . .
H1A H 0.5910 0.0109 0.0730 0.111 Uiso 1 1 calc R U . . .
H1B H 0.7421 0.0415 0.1176 0.111 Uiso 1 1 calc R U . . .
H1C H 0.6947 -0.1030 0.2049 0.111 Uiso 1 1 calc R U . . .
C11 C 0.2230(4) 0.6268(4) 0.9732(3) 0.0785(9) Uani 1 1 d . . . . .
H11A H 0.2918 0.6351 1.0356 0.118 Uiso 1 1 calc R U . . .
H11B H 0.1659 0.7260 0.9122 0.118 Uiso 1 1 calc R U . . .
H11C H 0.1498 0.5749 1.0190 0.118 Uiso 1 1 calc R U . . .
H1N1 H 0.423(3) 0.318(3) 0.558(2) 0.059(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ni O1 2.0339(13) 2_566 ?
Ni O1 2.0339(13) . ?
Ni N3 2.1091(17) 2_566 ?
Ni N3 2.1091(17) . ?
Ni N2 2.1282(15) 2_566 ?
Ni N2 2.1282(15) . ?
S2 C9 1.769(2) . ?
S2 C10 1.796(2) . ?
S1 C9 1.694(2) . ?
O1 C8 1.257(2) . ?
N2 C9 1.318(2) . ?
N2 N1 1.386(2) . ?
N3 C16 1.331(3) . ?
N3 C12 1.335(3) . ?
N1 C8 1.317(2) . ?
N1 H1N1 0.82(3) . ?
C8 C5 1.479(3) . ?
C5 C6 1.379(3) . ?
C5 C4 1.380(3) . ?
C4 C3 1.380(3) . ?
C4 H4 0.9300 . ?
C16 C15 1.371(3) . ?
C16 H16 0.9300 . ?
C2 C7 1.379(4) . ?
C2 C3 1.380(3) . ?
C2 C1 1.508(3) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C10 C11 1.510(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C15 C14 1.357(4) . ?
C15 H15 0.9300 . ?
C14 C13 1.374(4) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C6 C7 1.379(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
O1 Ni O1 180.0 2_566 . ?
O1 Ni N3 90.08(6) 2_566 2_566 ?
O1 Ni N3 89.92(6) . 2_566 ?
O1 Ni N3 89.92(6) 2_566 . ?
O1 Ni N3 90.08(6) . . ?
N3 Ni N3 180.0 2_566 . ?
O1 Ni N2 79.05(6) 2_566 2_566 ?
O1 Ni N2 100.95(6) . 2_566 ?
N3 Ni N2 88.77(6) 2_566 2_566 ?
N3 Ni N2 91.23(6) . 2_566 ?
O1 Ni N2 100.95(6) 2_566 . ?
O1 Ni N2 79.05(6) . . ?
N3 Ni N2 91.23(6) 2_566 . ?
N3 Ni N2 88.77(6) . . ?
N2 Ni N2 180.0 2_566 . ?
C9 S2 C10 103.99(10) . . ?
C8 O1 Ni 114.15(12) . . ?
C9 N2 N1 112.31(16) . . ?
C9 N2 Ni 141.30(13) . . ?
N1 N2 Ni 106.31(11) . . ?
C16 N3 C12 117.6(2) . . ?
C16 N3 Ni 120.89(15) . . ?
C12 N3 Ni 121.48(15) . . ?
C8 N1 N2 120.12(16) . . ?
C8 N1 H1N1 124.2(18) . . ?
N2 N1 H1N1 115.5(18) . . ?
O1 C8 N1 120.34(17) . . ?
O1 C8 C5 120.26(16) . . ?
N1 C8 C5 119.38(16) . . ?
C6 C5 C4 118.24(19) . . ?
C6 C5 C8 123.60(18) . . ?
C4 C5 C8 118.15(17) . . ?
N2 C9 S1 125.81(15) . . ?
N2 C9 S2 111.93(14) . . ?
S1 C9 S2 122.26(11) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N3 C16 C15 123.1(2) . . ?
N3 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C7 C2 C3 117.3(2) . . ?
C7 C2 C1 121.8(2) . . ?
C3 C2 C1 120.9(2) . . ?
N3 C12 C13 122.1(2) . . ?
N3 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C11 C10 S2 107.74(17) . . ?
C11 C10 H10A 110.2 . . ?
S2 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
S2 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 121.8(2) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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
C9 N2 N1 C8 -177.63(19) . . . . ?
Ni N2 N1 C8 -0.3(2) . . . . ?
Ni O1 C8 N1 1.8(2) . . . . ?
Ni O1 C8 C5 -179.80(13) . . . . ?
N2 N1 C8 O1 -1.0(3) . . . . ?
N2 N1 C8 C5 -179.44(17) . . . . ?
O1 C8 C5 C6 -173.9(2) . . . . ?
N1 C8 C5 C6 4.5(3) . . . . ?
O1 C8 C5 C4 5.2(3) . . . . ?
N1 C8 C5 C4 -176.3(2) . . . . ?
N1 N2 C9 S1 0.7(3) . . . . ?
Ni N2 C9 S1 -175.28(12) . . . . ?
N1 N2 C9 S2 -178.80(13) . . . . ?
Ni N2 C9 S2 5.3(3) . . . . ?
C10 S2 C9 N2 -174.65(16) . . . . ?
C10 S2 C9 S1 5.86(17) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
C8 C5 C4 C3 -179.3(2) . . . . ?
C12 N3 C16 C15 -0.5(3) . . . . ?
Ni N3 C16 C15 -179.31(17) . . . . ?
C16 N3 C12 C13 1.2(3) . . . . ?
Ni N3 C12 C13 180.0(2) . . . . ?
C5 C4 C3 C2 1.2(4) . . . . ?
C7 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C4 178.7(2) . . . . ?
C9 S2 C10 C11 177.03(19) . . . . ?
N3 C16 C15 C14 -0.5(4) . . . . ?
C16 C15 C14 C13 0.9(4) . . . . ?
C15 C14 C13 C12 -0.2(4) . . . . ?
N3 C12 C13 C14 -0.8(4) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C8 C5 C6 C7 178.4(2) . . . . ?
C5 C6 C7 C2 0.4(5) . . . . ?
C3 C2 C7 C6 0.7(4) . . . . ?
C1 C2 C7 C6 -179.5(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
C16 H16 O1 0.93 2.59 3.060(3) 111.9 .
C12 H12 O1 0.93 2.62 3.078(3) 110.6 2_566
N1 H1N1 S1 0.82(3) 2.34(3) 2.8363(18) 119(2) .

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.051



