# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2390972'
loop_
_audit_author_name
_audit_author_address
'Phani Pokkuluri'
;Auburn University
United States of America
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H32 N6 Ni O2, 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C31 H34 F6 N6 Ni O9 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         871.47
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   16.662(2)
_cell_length_b                   12.3619(16)
_cell_length_c                   17.649(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3635.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4863
_cell_measurement_theta_min      2.3080
_cell_measurement_theta_max      22.4865
_cell_measurement_temperature    180.(2)

_exptl_crystal_description       Fragment
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792

_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;


_diffrn_ambient_temperature      180.(2)



_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_radiation_monochromator  graphite

_diffrn_radiation_type           MoK\a

_diffrn_radiation_wavelength     0.71073

_diffrn_source                   'fine-focus sealed tube'

_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            29809
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_full        23.27
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             5216
_reflns_number_gt                3992
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1175
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_number_reflns         5216
_refine_ls_number_parameters     503
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+1.8874P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 1471 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(16)

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'
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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9979(6) 0.0665(7) 0.5868(6) 0.018(2) Uani d . . . 1 . .
H H1A 1.0062 0.0848 0.5327 0.022 Uiso calc U . R 1 . .
H H1B 1.0336 0.0051 0.5997 0.022 Uiso calc U . R 1 . .
C C2 1.0184(6) 0.1626(8) 0.6354(5) 0.019(2) Uani d . . . 1 . .
C C3 1.0961(6) 0.1892(9) 0.6556(6) 0.027(3) Uani d . . . 1 . .
H H3 1.1397 0.1457 0.6391 0.032 Uiso calc U . R 1 . .
C C4 1.1097(7) 0.2788(9) 0.6996(6) 0.036(3) Uani d . . . 1 . .
H H4 1.1629 0.298 0.7137 0.043 Uiso calc U . R 1 . .
C C5 1.0457(7) 0.3404(9) 0.7231(6) 0.033(3) Uani d . . . 1 . .
H H5 1.0538 0.4022 0.7542 0.04 Uiso calc U . R 1 . .
C C6 0.9701(7) 0.3110(8) 0.7007(6) 0.028(3) Uani d . . . 1 . .
H H6 0.9259 0.3538 0.7169 0.033 Uiso calc U . R 1 . .
C C7 0.9038(6) -0.0098(8) 0.6773(5) 0.022(3) Uani d . . . 1 . .
H H7A 0.9428 0.0243 0.7122 0.027 Uiso calc U . R 1 . .
H H7B 0.9142 -0.0887 0.6765 0.027 Uiso calc U . R 1 . .
C C8 0.8201(6) 0.0110(8) 0.7046(6) 0.018(3) Uani d . . . 1 . .
C C9 0.7777(6) -0.0616(8) 0.7496(5) 0.022(3) Uani d . . . 1 . .
H H9 0.8005 -0.1294 0.763 0.027 Uiso calc U . R 1 . .
C C10 0.7034(7) -0.0336(9) 0.7740(6) 0.026(3) Uani d . . . 1 . .
H H10 0.673 -0.0825 0.8041 0.032 Uiso calc U . R 1 . .
C C11 0.6723(6) 0.0655(10) 0.7552(6) 0.028(3) Uani d . . . 1 . .
H H11 0.6208 0.0864 0.7729 0.034 Uiso calc U . R 1 . .
C C12 0.7169(6) 0.1347(8) 0.7102(6) 0.024(3) Uani d . . . 1 . .
H H12 0.6953 0.2032 0.6968 0.028 Uiso calc U . R 1 . .
C C13 0.8802(6) -0.0385(8) 0.5420(6) 0.021(2) Uani d . . . 1 . .
H H13A 0.8386 -0.0846 0.5658 0.025 Uiso calc U . R 1 . .
H H13B 0.9231 -0.0863 0.5225 0.025 Uiso calc U . R 1 . .
C C14 0.8440(6) 0.0236(8) 0.4778(5) 0.018(2) Uani d . . . 1 . .
H H14B 0.8138 -0.0266 0.4447 0.021 Uiso calc U . R 1 . .
H H14A 0.8874 0.0565 0.4472 0.021 Uiso calc U . R 1 . .
C C15 0.7814(6) 0.1942(8) 0.4466(5) 0.020(2) Uani d . . . 1 . .
H H15A 0.737 0.2442 0.4596 0.024 Uiso calc U . R 1 . .
H H15B 0.7681 0.1592 0.3978 0.024 Uiso calc U . R 1 . .
C C16 0.8579(6) 0.2580(7) 0.4379(5) 0.017(2) Uani d . . . 1 . .
C C17 0.8798(6) 0.3083(8) 0.3707(6) 0.023(2) Uani d . . . 1 . .
H H17 0.8484 0.2987 0.3263 0.028 Uiso calc U . R 1 . .
C C18 0.9465(6) 0.3713(8) 0.3691(6) 0.025(3) Uani d . . . 1 . .
H H18 0.9622 0.4063 0.3235 0.03 Uiso calc U . R 1 . .
C C19 0.9909(6) 0.3839(8) 0.4340(6) 0.028(3) Uani d . . . 1 . .
H H19 1.0366 0.43 0.4348 0.034 Uiso calc U . R 1 . .
C C20 0.9679(7) 0.3282(8) 0.4980(6) 0.024(3) Uani d . . . 1 . .
H H20 0.9997 0.3351 0.5424 0.029 Uiso calc U . R 1 . .
C C21 0.7080(5) 0.0695(8) 0.5279(5) 0.017(2) Uani d . . . 1 . .
H H21A 0.678 0.1297 0.5517 0.021 Uiso calc U . R 1 . .
H H21B 0.7163 0.0138 0.5674 0.021 Uiso calc U . R 1 . .
C C22 0.6553(6) 0.0211(8) 0.4673(5) 0.018(2) Uani d . . . 1 . .
C C23 0.6566(6) -0.0897(7) 0.4528(5) 0.017(2) Uani d . . . 1 . .
C C24 0.6024(6) -0.1349(9) 0.4020(6) 0.022(3) Uani d . . . 1 . .
H H24 0.6039 -0.2103 0.3919 0.027 Uiso calc U . R 1 . .
C C25 0.5460(6) -0.0700(9) 0.3659(6) 0.023(3) Uani d . . . 1 . .
H H25 0.5089 -0.1012 0.3313 0.027 Uiso calc U . R 1 . .
C C26 0.5437(6) 0.0398(9) 0.3802(6) 0.024(3) Uani d . . . 1 . .
C C27 0.5979(6) 0.0838(8) 0.4315(6) 0.023(3) Uani d . . . 1 . .
H H27 0.5955 0.1591 0.4423 0.028 Uiso calc U . R 1 . .
C C28 0.7575(6) 0.4075(8) 0.6068(6) 0.022(2) Uani d . . . 1 . .
C C29 0.7196(6) 0.5134(7) 0.6038(8) 0.042(3) Uani d . . . 1 . .
H H29A 0.718 0.5387 0.5512 0.063 Uiso calc U . R 1 . .
H H29B 0.7504 0.5646 0.6347 0.063 Uiso calc U . R 1 . .
H H29C 0.6647 0.5081 0.6236 0.063 Uiso calc U . R 1 . .
C C30 0.5608(10) 0.6508(11) 0.1359(10) 0.065(5) Uani d . . . 1 . .
C C31 0.3019(7) 0.5122(10) 0.8406(7) 0.041(3) Uani d . . . 1 . .
F F1 0.5840(6) 0.6910(8) 0.2041(7) 0.115(4) Uani d . . . 1 . .
F F2 0.5703(5) 0.5487(6) 0.1396(7) 0.110(4) Uani d . . . 1 . .
F F3 0.6111(4) 0.6930(7) 0.0870(8) 0.101(4) Uani d . . . 1 . .
F F4 0.3013(4) 0.5850(5) 0.8944(4) 0.057(2) Uani d . . . 1 . .
F F5 0.3774(4) 0.4918(6) 0.8225(4) 0.059(2) Uani d . . . 1 . .
F F6 0.2668(5) 0.5548(6) 0.7798(4) 0.068(2) Uani d . . . 1 . .
N N1 0.9140(4) 0.0356(5) 0.5994(5) 0.0168(17) Uani d . . . 1 . .
N N2 0.9557(5) 0.2249(6) 0.6571(4) 0.019(2) Uani d . . . 1 . .
N N3 0.7901(5) 0.1067(7) 0.6850(4) 0.018(2) Uani d . . . 1 . .
N N4 0.9032(5) 0.2653(6) 0.5005(4) 0.0158(19) Uani d . . . 1 . .
N N5 0.7882(5) 0.1115(6) 0.5055(4) 0.016(2) Uani d . . . 1 . .
N N6 0.7870(5) 0.3247(7) 0.6077(5) 0.0230(19) Uani d . . . 1 . .
Ni Ni1 0.85277(7) 0.18417(9) 0.59719(7) 0.0156(3) Uani d . . . 1 . .
O O3 0.4619(4) 0.8060(6) 0.1183(5) 0.054(3) Uani d . . . 1 . .
O O4 0.4431(6) 0.6454(8) 0.0447(5) 0.067(3) Uani d . . . 1 . .
O O5 0.4137(5) 0.6417(7) 0.1775(4) 0.045(2) Uani d . . . 1 . .
O O6 0.2921(5) 0.3614(6) 0.9389(4) 0.043(2) Uani d . . . 1 . .
O O7 0.2649(6) 0.3153(7) 0.8087(5) 0.068(3) Uani d . . . 1 . .
O O8 0.1698(5) 0.4231(7) 0.8802(6) 0.063(3) Uani d . . . 1 . .
O O23' 0.7109(4) -0.1522(5) 0.4912(4) 0.0302(19) Uani d . . D 1 . .
H H23' 0.7105 -0.2152 0.4734 0.045 Uiso calc U . DR 1 . .
O O26' 0.4850(4) 0.1001(6) 0.3446(4) 0.038(2) Uani d . . D 1 . .
H H26' 0.483 0.162 0.3641 0.057 Uiso calc U . DR 1 . .
O O1S 0.4747(6) 0.2995(8) 0.4070(5) 0.065(3) Uani d . . D 1 . .
H H1S 0.492(8) 0.312(12) 0.450(4) 0.097 Uiso d U . D 1 . .
H H2S 0.432(5) 0.335(11) 0.402(7) 0.097 Uiso d U . D 1 . .
S S1 0.45838(16) 0.6914(2) 0.11852(15) 0.0324(8) Uani d . . . 1 . .
S S2 0.2504(2) 0.3886(2) 0.87025(17) 0.0369(8) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.467(11) ?
C1 C2 . 1.504(13) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 N2 . 1.353(12) ?
C2 C3 . 1.382(13) ?
C3 C4 . 1.372(14) ?
C3 H3 . 0.95 ?
C4 C5 . 1.374(16) ?
C4 H4 . 0.95 ?
C5 C6 . 1.370(15) ?
C5 H5 . 0.95 ?
C6 N2 . 1.335(12) ?
C6 H6 . 0.95 ?
C7 N1 . 1.495(12) ?
C7 C8 . 1.498(13) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 N3 . 1.329(12) ?
C8 C9 . 1.390(13) ?
C9 C10 . 1.356(14) ?
C9 H9 . 0.95 ?
C10 C11 . 1.371(15) ?
C10 H10 . 0.95 ?
C11 C12 . 1.384(13) ?
C11 H11 . 0.95 ?
C12 N3 . 1.344(12) ?
C12 H12 . 0.95 ?
C13 N1 . 1.477(12) ?
C13 C14 . 1.496(13) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 N5 . 1.511(12) ?
C14 H14B . 0.99 ?
C14 H14A . 0.99 ?
C15 N5 . 1.462(12) ?
C15 C16 . 1.507(13) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 N4 . 1.341(11) ?
C16 C17 . 1.387(13) ?
C17 C18 . 1.357(14) ?
C17 H17 . 0.95 ?
C18 C19 . 1.374(14) ?
C18 H18 . 0.95 ?
C19 C20 . 1.376(14) ?
C19 H19 . 0.95 ?
C20 N4 . 1.331(13) ?
C20 H20 . 0.95 ?
C21 N5 . 1.487(12) ?
C21 C22 . 1.508(13) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C27 . 1.384(13) ?
C22 C23 . 1.394(13) ?
C23 O23' . 1.369(11) ?
C23 C24 . 1.390(13) ?
C24 C25 . 1.391(14) ?
C24 H24 . 0.95 ?
C25 C26 . 1.381(14) ?
C25 H25 . 0.95 ?
C26 O26' . 1.381(12) ?
C26 C27 . 1.389(14) ?
C27 H27 . 0.95 ?
C28 N6 . 1.135(10) ?
C28 C29 . 1.454(13) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 F2 . 1.274(14) ?
C30 F3 . 1.312(17) ?
C30 F1 . 1.359(17) ?
C30 S1 . 1.805(16) ?
C31 F4 . 1.308(13) ?
C31 F5 . 1.321(13) ?
C31 F6 . 1.330(13) ?
C31 S2 . 1.829(13) ?
N1 Ni1 . 2.101(7) ?
N2 Ni1 . 2.077(8) ?
N3 Ni1 . 2.100(8) ?
N4 Ni1 . 2.150(7) ?
N5 Ni1 . 2.140(8) ?
N6 Ni1 . 2.062(8) ?
O3 S1 . 1.418(8) ?
O4 S1 . 1.444(9) ?
O5 S1 . 1.420(8) ?
O6 S2 . 1.436(8) ?
O7 S2 . 1.435(9) ?
O8 S2 . 1.419(8) ?
O23' H23' . 0.84 ?
O26' H26' . 0.84 ?
O1S H1S . 0.83(3) ?
O1S H2S . 0.83(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 109.6(8) ?
N1 C1 H1A . . 109.8 ?
C2 C1 H1A . . 109.8 ?
N1 C1 H1B . . 109.8 ?
C2 C1 H1B . . 109.8 ?
H1A C1 H1B . . 108.2 ?
N2 C2 C3 . . 120.9(9) ?
N2 C2 C1 . . 115.9(8) ?
C3 C2 C1 . . 123.1(9) ?
C4 C3 C2 . . 119.6(10) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C5 . . 119.3(10) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C6 C5 C4 . . 118.7(11) ?
C6 C5 H5 . . 120.7 ?
C4 C5 H5 . . 120.7 ?
N2 C6 C5 . . 122.9(11) ?
N2 C6 H6 . . 118.6 ?
C5 C6 H6 . . 118.6 ?
N1 C7 C8 . . 109.7(8) ?
N1 C7 H7A . . 109.7 ?
C8 C7 H7A . . 109.7 ?
N1 C7 H7B . . 109.7 ?
C8 C7 H7B . . 109.7 ?
H7A C7 H7B . . 108.2 ?
N3 C8 C9 . . 122.1(9) ?
N3 C8 C7 . . 114.8(9) ?
C9 C8 C7 . . 123.0(9) ?
C10 C9 C8 . . 118.7(10) ?
C10 C9 H9 . . 120.7 ?
C8 C9 H9 . . 120.7 ?
C9 C10 C11 . . 119.7(10) ?
C9 C10 H10 . . 120.1 ?
C11 C10 H10 . . 120.1 ?
C10 C11 C12 . . 119.3(10) ?
C10 C11 H11 . . 120.4 ?
C12 C11 H11 . . 120.4 ?
N3 C12 C11 . . 121.2(10) ?
N3 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
N1 C13 C14 . . 110.8(8) ?
N1 C13 H13A . . 109.5 ?
C14 C13 H13A . . 109.5 ?
N1 C13 H13B . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 108.1 ?
C13 C14 N5 . . 111.8(8) ?
C13 C14 H14B . . 109.3 ?
N5 C14 H14B . . 109.3 ?
C13 C14 H14A . . 109.2 ?
N5 C14 H14A . . 109.2 ?
H14B C14 H14A . . 107.9 ?
N5 C15 C16 . . 111.9(8) ?
N5 C15 H15A . . 109.2 ?
C16 C15 H15A . . 109.2 ?
N5 C15 H15B . . 109.2 ?
C16 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
N4 C16 C17 . . 121.7(9) ?
N4 C16 C15 . . 115.3(8) ?
C17 C16 C15 . . 123.0(9) ?
C18 C17 C16 . . 119.4(10) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
C17 C18 C19 . . 119.2(10) ?
C17 C18 H18 . . 120.4 ?
C19 C18 H18 . . 120.4 ?
C18 C19 C20 . . 118.5(10) ?
C18 C19 H19 . . 120.8 ?
C20 C19 H19 . . 120.8 ?
N4 C20 C19 . . 123.1(11) ?
N4 C20 H20 . . 118.5 ?
C19 C20 H20 . . 118.5 ?
N5 C21 C22 . . 118.3(8) ?
N5 C21 H21A . . 107.7 ?
C22 C21 H21A . . 107.7 ?
N5 C21 H21B . . 107.7 ?
C22 C21 H21B . . 107.7 ?
H21A C21 H21B . . 107.1 ?
C27 C22 C23 . . 118.5(9) ?
C27 C22 C21 . . 120.2(9) ?
C23 C22 C21 . . 120.8(9) ?
O23' C23 C24 . . 121.4(9) ?
O23' C23 C22 . . 118.3(9) ?
C24 C23 C22 . . 120.2(9) ?
C23 C24 C25 . . 120.2(10) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C26 C25 C24 . . 120.1(10) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C25 C26 O26' . . 117.8(9) ?
C25 C26 C27 . . 119.2(10) ?
O26' C26 C27 . . 123.0(10) ?
C22 C27 C26 . . 121.8(10) ?
C22 C27 H27 . . 119.1 ?
C26 C27 H27 . . 119.1 ?
N6 C28 C29 . . 178.8(12) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
F2 C30 F3 . . 110.4(14) ?
F2 C30 F1 . . 106.3(13) ?
F3 C30 F1 . . 104.8(13) ?
F2 C30 S1 . . 113.7(11) ?
F3 C30 S1 . . 112.4(10) ?
F1 C30 S1 . . 108.5(12) ?
F4 C31 F5 . . 108.2(10) ?
F4 C31 F6 . . 108.0(10) ?
F5 C31 F6 . . 107.5(10) ?
F4 C31 S2 . . 111.3(8) ?
F5 C31 S2 . . 110.9(8) ?
F6 C31 S2 . . 110.8(9) ?
C1 N1 C13 . . 114.9(8) ?
C1 N1 C7 . . 110.2(7) ?
C13 N1 C7 . . 110.7(7) ?
C1 N1 Ni1 . . 103.4(5) ?
C13 N1 Ni1 . . 110.1(6) ?
C7 N1 Ni1 . . 106.9(6) ?
C6 N2 C2 . . 118.6(9) ?
C6 N2 Ni1 . . 129.4(7) ?
C2 N2 Ni1 . . 110.8(6) ?
C8 N3 C12 . . 119.0(9) ?
C8 N3 Ni1 . . 114.3(7) ?
C12 N3 Ni1 . . 125.3(7) ?
C20 N4 C16 . . 117.9(8) ?
C20 N4 Ni1 . . 128.0(7) ?
C16 N4 Ni1 . . 113.8(6) ?
C15 N5 C21 . . 111.3(8) ?
C15 N5 C14 . . 108.7(7) ?
C21 N5 C14 . . 112.8(7) ?
C15 N5 Ni1 . . 106.4(5) ?
C21 N5 Ni1 . . 113.4(5) ?
C14 N5 Ni1 . . 103.8(6) ?
C28 N6 Ni1 . . 171.1(8) ?
N6 Ni1 N2 . . 100.9(3) ?
N6 Ni1 N3 . . 93.1(3) ?
N2 Ni1 N3 . . 98.4(3) ?
N6 Ni1 N1 . . 173.0(3) ?
N2 Ni1 N1 . . 78.6(3) ?
N3 Ni1 N1 . . 80.2(3) ?
N6 Ni1 N5 . . 98.9(3) ?
N2 Ni1 N5 . . 154.4(3) ?
N3 Ni1 N5 . . 96.7(3) ?
N1 Ni1 N5 . . 83.7(3) ?
N6 Ni1 N4 . . 83.5(3) ?
N2 Ni1 N4 . . 88.2(3) ?
N3 Ni1 N4 . . 173.1(3) ?
N1 Ni1 N4 . . 103.4(3) ?
N5 Ni1 N4 . . 78.0(3) ?
C23 O23' H23' . . 109.5 ?
C26 O26' H26' . . 109.5 ?
H1S O1S H2S . . 107.(5) ?
O3 S1 O5 . . 117.1(5) ?
O3 S1 O4 . . 113.5(6) ?
O5 S1 O4 . . 113.5(5) ?
O3 S1 C30 . . 103.9(5) ?
O5 S1 C30 . . 104.5(6) ?
O4 S1 C30 . . 102.1(7) ?
O8 S2 O7 . . 116.3(6) ?
O8 S2 O6 . . 115.1(6) ?
O7 S2 O6 . . 114.1(5) ?
O8 S2 C31 . . 103.2(5) ?
O7 S2 C31 . . 103.3(6) ?
O6 S2 C31 . . 102.1(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 N2 . . . . -23.7(11) ?
N1 C1 C2 C3 . . . . 158.2(9) ?
N2 C2 C3 C4 . . . . 1.4(14) ?
C1 C2 C3 C4 . . . . 179.4(9) ?
C2 C3 C4 C5 . . . . 0.2(15) ?
C3 C4 C5 C6 . . . . -0.9(16) ?
C4 C5 C6 N2 . . . . 0.1(16) ?
N1 C7 C8 N3 . . . . -38.1(11) ?
N1 C7 C8 C9 . . . . 144.4(9) ?
N3 C8 C9 C10 . . . . 0.2(14) ?
C7 C8 C9 C10 . . . . 177.4(9) ?
C8 C9 C10 C11 . . . . -1.2(15) ?
C9 C10 C11 C12 . . . . 1.3(15) ?
C10 C11 C12 N3 . . . . -0.4(14) ?
N1 C13 C14 N5 . . . . -49.3(11) ?
N5 C15 C16 N4 . . . . -28.0(11) ?
N5 C15 C16 C17 . . . . 153.6(9) ?
N4 C16 C17 C18 . . . . -3.6(14) ?
C15 C16 C17 C18 . . . . 174.8(9) ?
C16 C17 C18 C19 . . . . 0.0(15) ?
C17 C18 C19 C20 . . . . 2.6(16) ?
C18 C19 C20 N4 . . . . -2.0(16) ?
N5 C21 C22 C27 . . . . -94.9(11) ?
N5 C21 C22 C23 . . . . 92.9(11) ?
C27 C22 C23 O23' . . . . -176.8(9) ?
C21 C22 C23 O23' . . . . -4.6(13) ?
C27 C22 C23 C24 . . . . 1.6(14) ?
C21 C22 C23 C24 . . . . 173.9(9) ?
O23' C23 C24 C25 . . . . 177.6(8) ?
C22 C23 C24 C25 . . . . -0.8(14) ?
C23 C24 C25 C26 . . . . 0.2(15) ?
C24 C25 C26 O26' . . . . -178.2(8) ?
C24 C25 C26 C27 . . . . -0.6(15) ?
C23 C22 C27 C26 . . . . -2.0(15) ?
C21 C22 C27 C26 . . . . -174.3(9) ?
C25 C26 C27 C22 . . . . 1.5(15) ?
O26' C26 C27 C22 . . . . 179.0(9) ?
C2 C1 N1 C13 . . . . 165.1(8) ?
C2 C1 N1 C7 . . . . -68.9(9) ?
C2 C1 N1 Ni1 . . . . 45.0(8) ?
C14 C13 N1 C1 . . . . -89.1(9) ?
C14 C13 N1 C7 . . . . 145.2(8) ?
C14 C13 N1 Ni1 . . . . 27.2(9) ?
C8 C7 N1 C1 . . . . 151.3(8) ?
C8 C7 N1 C13 . . . . -80.4(9) ?
C8 C7 N1 Ni1 . . . . 39.6(8) ?
C5 C6 N2 C2 . . . . 1.5(14) ?
C5 C6 N2 Ni1 . . . . -164.8(8) ?
C3 C2 N2 C6 . . . . -2.2(13) ?
C1 C2 N2 C6 . . . . 179.6(9) ?
C3 C2 N2 Ni1 . . . . 166.5(7) ?
C1 C2 N2 Ni1 . . . . -11.6(10) ?
C9 C8 N3 C12 . . . . 0.7(14) ?
C7 C8 N3 C12 . . . . -176.8(8) ?
C9 C8 N3 Ni1 . . . . -166.2(7) ?
C7 C8 N3 Ni1 . . . . 16.3(10) ?
C11 C12 N3 C8 . . . . -0.6(14) ?
C11 C12 N3 Ni1 . . . . 164.7(7) ?
C19 C20 N4 C16 . . . . -1.3(15) ?
C19 C20 N4 Ni1 . . . . -174.1(8) ?
C17 C16 N4 C20 . . . . 4.2(13) ?
C15 C16 N4 C20 . . . . -174.3(9) ?
C17 C16 N4 Ni1 . . . . 178.0(7) ?
C15 C16 N4 Ni1 . . . . -0.5(10) ?
C16 C15 N5 C21 . . . . 164.9(8) ?
C16 C15 N5 C14 . . . . -70.3(10) ?
C16 C15 N5 Ni1 . . . . 40.9(9) ?
C22 C21 N5 C15 . . . . 57.3(11) ?
C22 C21 N5 C14 . . . . -65.2(10) ?
C22 C21 N5 Ni1 . . . . 177.2(7) ?
C13 C14 N5 C15 . . . . 157.0(8) ?
C13 C14 N5 C21 . . . . -79.1(10) ?
C13 C14 N5 Ni1 . . . . 44.0(9) ?
F2 C30 S1 O3 . . . . 178.8(12) ?
F3 C30 S1 O3 . . . . -54.8(13) ?
F1 C30 S1 O3 . . . . 60.6(11) ?
F2 C30 S1 O5 . . . . 55.5(14) ?
F3 C30 S1 O5 . . . . -178.1(11) ?
F1 C30 S1 O5 . . . . -62.6(10) ?
F2 C30 S1 O4 . . . . -63.0(14) ?
F3 C30 S1 O4 . . . . 63.4(12) ?
F1 C30 S1 O4 . . . . 178.9(9) ?
F4 C31 S2 O8 . . . . 64.8(9) ?
F5 C31 S2 O8 . . . . -174.7(9) ?
F6 C31 S2 O8 . . . . -55.4(10) ?
F4 C31 S2 O7 . . . . -173.7(8) ?
F5 C31 S2 O7 . . . . -53.1(10) ?
F6 C31 S2 O7 . . . . 66.2(9) ?
F4 C31 S2 O6 . . . . -54.9(9) ?
F5 C31 S2 O6 . . . . 65.6(10) ?
F6 C31 S2 O6 . . . . -175.1(8) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1B O3 3_645 0.99 2.48 3.336(11) 143.9 ?
C7 H7B O3 3_645 0.99 2.65 3.358(12) 128.8 ?
C9 H9 O7 4 0.95 2.51 3.313(13) 142.7 ?
C12 H12 N6 . 0.95 2.66 3.187(13) 115.7 ?
C13 H13A O23' . 0.99 2.64 3.277(12) 122.4 ?
C14 H14B O23' . 0.99 2.45 3.115(12) 123.7 ?
C15 H15A F4 2_664 0.99 2.49 3.194(12) 127.8 ?
C19 H19 F5 3_654 0.95 2.56 3.235(13) 128.0 ?
C20 H20 N2 . 0.95 2.55 3.092(13) 116.6 ?
C29 H29A O6 2_664 0.98 2.34 3.303(15) 166.5 ?
C29 H29C O5 2_665 0.98 2.46 3.210(14) 133.1 ?
O23' H23' O6 2_654 0.84 1.91 2.746(9) 176.5 ?
O23' H23' S2 2_654 0.84 2.89 3.676(7) 157.4 ?
O26' H26' O1S . 0.84 1.87 2.705(12) 178.0 ?
O1S H1S O4 2_665 0.83(3) 2.05(4) 2.872(12) 168.(15) ?
O1S H2S O8 3_554 0.83(3) 2.06(3) 2.891(12) 175.(14) ?

# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The overall low crystal quality led to a two-theta maximum of
46.5 degrees. The Goldemith061615 CIF check flag corresponds to a two-theta
maximum of 48 degrees. The data collection was appropriate to the sample
and conditions, and unambiguously establishes the stereochemistry and 
absolute configuration of the molecule.
;
_vrf_PLAT090_I                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.40 Note  
RESPONSE:  Checkcif does not properly account for restraints / constraints. 
The proper data / parameter ratio (including restraints) is > 9.0.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_goldsmith070915_0m
_database_code_depnum_ccdc_archive 'CCDC 2390973'
loop_
_audit_author_name
_audit_author_address
'Phani Pokkuluri'
;Auburn University
United States of America
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_audit_creation_date             2015-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C32 H36 N6 Ni O4, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C38 H42 F6 N8 Ni O10 S2'
_chemical_formula_weight         1007.62
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   12.8113(6)
_cell_length_b                   17.4024(9)
_cell_length_c                   20.1442(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4491.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    180.45
_cell_measurement_theta_max      27.384
_cell_measurement_theta_min      2.218
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1140 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.8433.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.4901
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             2083.6651
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Concentrated solution of acetonitrile was layered with ether at room temperature.'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            105753
_diffrn_reflns_theta_full        27.4363
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.55
_diffrn_ambient_temperature      180.45
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9929
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.990
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              26
_reflns_limit_l_min              -25
_reflns_number_gt                9748
_reflns_number_total             10173
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_refine_diff_density_max         1.6587
_refine_diff_density_min         -1.3151
_refine_diff_density_rms         0.1113
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_d_res_high            0.7713
_refine_ls_d_res_low             13.1689
_refine_ls_goodness_of_fit_ref   1.0429
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.0429
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+20.0796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 c15(H15a,H15b), c23(H23a,H23b), c16(H16a,H16b), c14(H14a,H14b), c6(H6a,H6b),
 c7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 c28(H28), c27(H27), c26(H26), c25(H25), c22(H22), c20(H20), c19(H19), c1(H1a),
  c2(H2a), c3(H3a), c4(H4a), c12(H12), c11(H11), c9(H9)
2.c Idealised Me refined as rotating group:
 c32(H32a,H32b,H32c), c30(H30a,H30b,H30c), c2s(H2sa,H2sb,H2sc), c4s(H4sa,H4sb,
 H4sc)
2.d Idealised tetrahedral OH refined as rotating group:
 o3(H3), o2(H2)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Ni1 Ni 0.73958(4) 0.15066(3) 0.24922(3) 0.01737(11) Uani 1.000000 .
S1 S 1.23571(13) 0.11515(8) 0.30365(8) 0.0409(3) Uani 1.000000 .
S2 S 0.5576(2) 0.9165(2) 0.47960(15) 0.1291(16) Uani 1.000000 .
f3 F 1.2648(4) 0.0149(2) 0.2101(2) 0.0818(15) Uani 1.000000 .
f2 F 1.2995(5) 0.1324(3) 0.1827(2) 0.0953(18) Uani 1.000000 .
f1 F 1.1413(4) 0.0939(3) 0.1904(3) 0.098(2) Uani 1.000000 .
f4 F 0.5116(6) 1.0544(4) 0.4508(5) 0.128(2) Uani 1.000000 .
f6 F 0.6280(7) 1.0103(6) 0.5366(4) 0.188(5) Uani 1.000000 .
f5 F 0.4411(5) 1.0134(6) 0.5396(4) 0.165(4) Uani 1.000000 .
o2 O 1.2544(3) 0.3183(2) 0.1429(2) 0.0498(11) Uani 1.000000 .
o1 O 0.8385(3) 0.4050(2) 0.1362(2) 0.0329(8) Uani 1.000000 .
H1 H 0.828(5) 0.447(4) 0.138(3) 0.0493(12) Uiso 1.000000 R
o3 O 0.6551(3) 0.3964(2) 0.38727(18) 0.0332(8) Uani 1.000000 .
o4 O 0.2351(3) 0.3451(2) 0.3376(2) 0.0488(11) Uani 1.000000 .
H4 H 0.229(6) 0.296(4) 0.331(4) 0.0732(16) Uiso 1.000000 R
o5 O 1.1946(3) 0.1918(2) 0.3033(2) 0.0470(10) Uani 1.000000 .
o7 O 1.3457(4) 0.1087(3) 0.3198(3) 0.0568(12) Uani 1.000000 .
o6 O 1.1694(5) 0.0613(3) 0.3350(4) 0.091(2) Uani 1.000000 .
o10 O 0.6290(5) 0.9184(4) 0.4297(3) 0.0866(19) Uani 1.000000 .
o8 O 0.5542(6) 0.8650(5) 0.5289(4) 0.140(4) Uani 1.000000 .
o9 O 0.4325(8) 0.9130(9) 0.4405(4) 0.255(9) Uani 1.000000 .
n4 N 0.8120(3) 0.1470(2) 0.34154(17) 0.0208(7) Uani 1.000000 .
n3 N 0.8531(3) 0.2385(2) 0.23665(16) 0.0164(7) Uani 1.000000 .
c15 C 0.8029(3) 0.3079(2) 0.2656(2) 0.0184(9) Uani 1.000000 .
H15a H 0.8073(3) 0.3058(2) 0.3147(2) 0.0221(10) Uiso 1.000000 R
H15b H 0.8401(3) 0.3545(2) 0.2504(2) 0.0221(10) Uiso 1.000000 R
n2 N 0.6323(3) 0.2422(2) 0.26750(18) 0.0197(8) Uani 1.000000 .
N0aa N 0.6686(3) 0.1588(2) 0.15673(18) 0.0206(7) Uani 1.000000 .
n6 N 0.8425(3) 0.0634(2) 0.2175(2) 0.0244(8) Uani 1.000000 .
n5 N 0.6307(3) 0.0684(2) 0.2753(2) 0.0247(8) Uani 1.000000 .
n1s N 0.6882(5) 0.5366(3) 0.4573(3) 0.0646(17) Uani 1.000000 .
c28 C 0.7770(4) 0.1138(2) 0.3970(2) 0.0226(9) Uani 1.000000 .
H28 H 0.7104(4) 0.0898(2) 0.3963(2) 0.0271(11) Uiso 1.000000 R
c27 C 0.8333(4) 0.1127(3) 0.4553(2) 0.0348(11) Uani 1.000000 .
H27 H 0.8062(4) 0.0885(3) 0.4939(2) 0.0418(14) Uiso 1.000000 R
c26 C 0.9298(4) 0.1478(4) 0.4563(2) 0.0378(12) Uani 1.000000 .
H26 H 0.9704(4) 0.1483(4) 0.4958(2) 0.0453(14) Uiso 1.000000 R
c25 C 0.9668(4) 0.1823(3) 0.3989(3) 0.0315(11) Uani 1.000000 .
H25 H 1.0330(4) 0.2070(3) 0.3985(3) 0.0378(13) Uiso 1.000000 R
c24 C 0.9062(3) 0.1804(2) 0.3425(2) 0.0205(9) Uani 1.000000 .
c23 C 0.9439(3) 0.2146(3) 0.2779(2) 0.0215(9) Uani 1.000000 .
H23a H 0.9860(3) 0.1762(3) 0.2535(2) 0.0258(10) Uiso 1.000000 R
H23b H 0.9887(3) 0.2597(3) 0.2871(2) 0.0258(10) Uiso 1.000000 R
c16 C 0.8854(3) 0.2507(3) 0.1658(2) 0.0203(9) Uani 1.000000 .
H16a H 0.9108(3) 0.2012(3) 0.1478(2) 0.0244(10) Uiso 1.000000 R
H16b H 0.8228(3) 0.2654(3) 0.1399(2) 0.0244(10) Uiso 1.000000 R
c17 C 0.9684(4) 0.3104(3) 0.1543(2) 0.0217(9) Uani 1.000000 .
c22 C 1.0745(4) 0.2890(3) 0.1542(2) 0.0256(10) Uani 1.000000 .
H22 H 1.0928(4) 0.2369(3) 0.1623(2) 0.0307(12) Uiso 1.000000 R
c21 C 1.1524(4) 0.3421(3) 0.1424(3) 0.0328(11) Uani 1.000000 .
c20 C 1.1240(4) 0.4189(3) 0.1302(3) 0.0331(12) Uani 1.000000 .
H20 H 1.1768(4) 0.4565(3) 0.1234(3) 0.0397(14) Uiso 1.000000 R
c19 C 1.0212(4) 0.4403(3) 0.1279(3) 0.0324(12) Uani 1.000000 .
H19 H 1.0034(4) 0.4921(3) 0.1186(3) 0.0389(14) Uiso 1.000000 R
c18 C 0.9423(4) 0.3865(3) 0.1393(2) 0.0253(10) Uani 1.000000 .
c14 C 0.6895(3) 0.3122(2) 0.2446(2) 0.0206(8) Uani 1.000000 .
H14a H 0.6568(3) 0.3586(2) 0.2640(2) 0.0247(10) Uiso 1.000000 R
H14b H 0.6852(3) 0.3161(2) 0.1957(2) 0.0247(10) Uiso 1.000000 R
c6 C 0.5419(4) 0.2271(3) 0.2230(2) 0.0235(9) Uani 1.000000 .
H6a H 0.4954(4) 0.1886(3) 0.2439(2) 0.0282(11) Uiso 1.000000 R
H6b H 0.5015(4) 0.2751(3) 0.2169(2) 0.0282(11) Uiso 1.000000 R
c5 C 0.5775(4) 0.1979(2) 0.1567(2) 0.0238(9) Uani 1.000000 .
c1 C 0.7037(4) 0.1292(3) 0.0993(2) 0.0275(10) Uani 1.000000 .
H1a H 0.7681(4) 0.1023(3) 0.0992(2) 0.0330(12) Uiso 1.000000 R
c2 C 0.6491(5) 0.1367(3) 0.0404(3) 0.0375(12) Uani 1.000000 .
H2a H 0.6752(5) 0.1149(3) 0.0005(3) 0.0449(15) Uiso 1.000000 R
c3 C 0.5565(5) 0.1762(4) 0.0408(3) 0.0457(15) Uani 1.000000 .
H3a H 0.5179(5) 0.1821(4) 0.0009(3) 0.0549(18) Uiso 1.000000 R
c4 C 0.5197(4) 0.2071(3) 0.0989(3) 0.0377(13) Uani 1.000000 .
H4a H 0.4555(4) 0.2344(3) 0.0997(3) 0.0452(15) Uiso 1.000000 R
c7 C 0.5976(3) 0.2491(3) 0.3382(2) 0.0220(9) Uani 1.000000 .
H7a H 0.5664(3) 0.1995(3) 0.3520(2) 0.0264(11) Uiso 1.000000 R
H7b H 0.6599(3) 0.2579(3) 0.3663(2) 0.0264(11) Uiso 1.000000 R
c8 C 0.5195(4) 0.3126(3) 0.3515(2) 0.0242(9) Uani 1.000000 .
c13 C 0.5504(4) 0.3853(3) 0.3754(2) 0.0239(9) Uani 1.000000 .
c12 C 0.4757(4) 0.4427(3) 0.3846(2) 0.0302(11) Uani 1.000000 .
H12 H 0.4966(4) 0.4919(3) 0.4000(2) 0.0363(13) Uiso 1.000000 R
c11 C 0.3711(4) 0.4282(3) 0.3714(3) 0.0304(11) Uani 1.000000 .
H11 H 0.3211(4) 0.4679(3) 0.3777(3) 0.0365(13) Uiso 1.000000 R
c10 C 0.3392(4) 0.3571(3) 0.3494(3) 0.0346(11) Uani 1.000000 .
c9 C 0.4133(4) 0.2994(3) 0.3405(3) 0.0272(10) Uani 1.000000 .
H9 H 0.3911(4) 0.2499(3) 0.3265(3) 0.0326(12) Uiso 1.000000 R
c31 C 0.8948(4) 0.0131(3) 0.2061(2) 0.0273(10) Uani 1.000000 .
c32 C 0.9616(5) -0.0524(4) 0.1922(4) 0.0505(16) Uani 1.000000 .
H32a H 0.945(3) -0.0942(11) 0.2231(16) 0.076(2) Uiso 1.000000 GR
H32b H 0.950(3) -0.0698(18) 0.1465(9) 0.076(2) Uiso 1.000000 GR
H32c H 1.0349(5) -0.0374(8) 0.198(2) 0.076(2) Uiso 1.000000 GR
c29 C 0.5737(4) 0.0194(3) 0.2835(2) 0.0279(10) Uani 1.000000 .
c30 C 0.4973(5) -0.0420(3) 0.2910(3) 0.0394(13) Uani 1.000000 .
H30a H 0.4294(9) -0.0199(4) 0.303(2) 0.059(2) Uiso 1.000000 GR
H30b H 0.491(2) -0.0703(15) 0.2491(7) 0.059(2) Uiso 1.000000 GR
H30c H 0.5199(16) -0.0772(13) 0.3261(14) 0.059(2) Uiso 1.000000 GR
c2s C 0.7509(7) 0.6736(4) 0.4885(4) 0.064(2) Uani 1.000000 .
H2sa H 0.816(3) 0.6701(4) 0.514(3) 0.096(3) Uiso 1.000000 GR
H2sb H 0.764(4) 0.7024(12) 0.4476(4) 0.096(3) Uiso 1.000000 GR
H2sc H 0.697(2) 0.6999(12) 0.515(2) 0.096(3) Uiso 1.000000 GR
c1s C 0.7148(5) 0.5963(4) 0.4720(3) 0.0490(15) Uani 1.000000 .
n2s N 0.6457(9) 0.2411(6) 0.5045(4) 0.100(3) Uani 1.000000 .
c3s C 0.7186(11) 0.2815(7) 0.5092(5) 0.086(3) Uani 1.000000 .
c4s C 0.8049(9) 0.3288(7) 0.5143(5) 0.106(4) Uani 1.000000 .
H4sa H 0.7843(16) 0.3777(19) 0.535(4) 0.159(6) Uiso 1.000000 GR
H4sb H 0.858(3) 0.304(2) 0.542(3) 0.159(6) Uiso 1.000000 GR
H4sc H 0.834(4) 0.338(4) 0.4700(6) 0.159(6) Uiso 1.000000 GR
C37 C 1.2356(6) 0.0875(4) 0.2171(4) 0.0565(17) Uani 1.000000 .
C38 C 0.5114(16) 1.0015(8) 0.4955(8) 0.182(10) Uani 1.000000 .
H3 H 0.6629(4) 0.434(2) 0.413(3) 0.0499(12) Uiso 1.000000 GR
H2 H 1.2917(9) 0.351(2) 0.124(3) 0.0747(16) Uiso 1.000000 GR


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 n4 2.079(3) . ?
Ni1 n3 2.125(3) . ?
Ni1 n2 2.137(4) . ?
Ni1 N0aa 2.078(3) . ?
Ni1 n6 2.110(4) . ?
Ni1 n5 2.067(4) . ?
S1 o5 1.434(4) . ?
S1 o7 1.451(5) . ?
S1 o6 1.414(5) . ?
S1 C37 1.808(7) . ?
S2 o10 1.360(6) . ?
S2 o8 1.339(7) . ?
S2 o9 1.786(9) . ?
S2 C38 1.626(14) . ?
f3 C37 1.324(7) . ?
f2 C37 1.328(9) . ?
f1 C37 1.327(8) . ?
f4 C38 1.287(16) . ?
f6 C38 1.71(2) . ?
f5 C38 1.281(12) . ?
o2 c21 1.370(6) . ?
o2 H2 0.8400 . ?
o1 H1 0.74(7) . ?
o1 c18 1.369(6) . ?
o3 c13 1.375(6) . ?
o3 H3 0.8400 . ?
o4 H4 0.87(8) . ?
o4 c10 1.372(7) . ?
n4 c28 1.336(5) . ?
n4 c24 1.340(6) . ?
n3 c15 1.488(5) . ?
n3 c23 1.489(5) . ?
n3 c16 1.502(5) . ?
c15 H15a 0.9900 . ?
c15 H15b 0.9900 . ?
c15 c14 1.514(6) . ?
n2 c14 1.494(5) . ?
n2 c6 1.487(6) . ?
n2 c7 1.497(5) . ?
N0aa c5 1.351(6) . ?
N0aa c1 1.343(6) . ?
n6 c31 1.126(6) . ?
n5 c29 1.136(6) . ?
n1s c1s 1.132(8) . ?
c28 H28 0.9500 . ?
c28 c27 1.377(7) . ?
c27 H27 0.9500 . ?
c27 c26 1.379(8) . ?
c26 H26 0.9500 . ?
c26 c25 1.387(7) . ?
c25 H25 0.9500 . ?
c25 c24 1.377(6) . ?
c24 c23 1.510(6) . ?
c23 H23a 0.9900 . ?
c23 H23b 0.9900 . ?
c16 H16a 0.9900 . ?
c16 H16b 0.9900 . ?
c16 c17 1.504(6) . ?
c17 c22 1.410(7) . ?
c17 c18 1.399(6) . ?
c22 H22 0.9500 . ?
c22 c21 1.381(7) . ?
c21 c20 1.408(7) . ?
c20 H20 0.9500 . ?
c20 c19 1.370(8) . ?
c19 H19 0.9500 . ?
c19 c18 1.395(7) . ?
c14 H14a 0.9900 . ?
c14 H14b 0.9900 . ?
c6 H6a 0.9900 . ?
c6 H6b 0.9900 . ?
c6 c5 1.501(7) . ?
c5 c4 1.388(7) . ?
c1 H1a 0.9500 . ?
c1 c2 1.384(7) . ?
c2 H2a 0.9500 . ?
c2 c3 1.370(8) . ?
c3 H3a 0.9500 . ?
c3 c4 1.372(9) . ?
c4 H4a 0.9500 . ?
c7 H7a 0.9900 . ?
c7 H7b 0.9900 . ?
c7 c8 1.516(6) . ?
c8 c13 1.411(6) . ?
c8 c9 1.397(7) . ?
c13 c12 1.395(7) . ?
c12 H12 0.9500 . ?
c12 c11 1.389(8) . ?
c11 H11 0.9500 . ?
c11 c10 1.376(7) . ?
c10 c9 1.393(7) . ?
c9 H9 0.9500 . ?
c31 c32 1.453(7) . ?
c32 H32a 0.9800 . ?
c32 H32b 0.9800 . ?
c32 H32c 0.9800 . ?
c29 c30 1.457(7) . ?
c30 H30a 0.9800 . ?
c30 H30b 0.9800 . ?
c30 H30c 0.9800 . ?
c2s H2sa 0.9800 . ?
c2s H2sb 0.9800 . ?
c2s H2sc 0.9800 . ?
c2s c1s 1.461(9) . ?
n2s c3s 1.174(14) . ?
c3s c4s 1.382(16) . ?
c4s H4sa 0.9800 . ?
c4s H4sb 0.9800 . ?
c4s H4sc 0.9800 . ?

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
n3 Ni1 n4 79.84(14) . . ?
n2 Ni1 n4 98.97(14) . . ?
n2 Ni1 n3 85.66(13) . . ?
N0aa Ni1 n4 177.79(15) . . ?
N0aa Ni1 n3 98.24(13) . . ?
N0aa Ni1 n2 79.75(14) . . ?
n6 Ni1 n4 88.25(15) . . ?
n6 Ni1 n3 93.08(14) . . ?
n6 Ni1 n2 172.32(15) . . ?
n6 Ni1 N0aa 92.96(15) . . ?
n5 Ni1 n4 93.00(15) . . ?
n5 Ni1 n3 172.08(14) . . ?
n5 Ni1 n2 92.19(14) . . ?
n5 Ni1 N0aa 88.86(15) . . ?
n5 Ni1 n6 90.04(15) . . ?
o7 S1 o5 115.5(3) . . ?
o6 S1 o5 113.5(3) . . ?
o6 S1 o7 115.6(4) . . ?
C37 S1 o5 104.1(3) . . ?
C37 S1 o7 101.3(3) . . ?
C37 S1 o6 104.7(4) . . ?
o8 S2 o10 125.9(6) . . ?
o9 S2 o10 106.2(4) . . ?
o9 S2 o8 106.0(5) . . ?
C38 S2 o10 111.6(5) . . ?
C38 S2 o8 116.8(7) . . ?
C38 S2 o9 78.0(10) . . ?
H2 o2 c21 109.5 . . ?
c18 o1 H1 114(6) . . ?
H3 o3 c13 109.5 . . ?
c10 o4 H4 105(5) . . ?
c28 n4 Ni1 127.8(3) . . ?
c24 n4 Ni1 113.6(3) . . ?
c24 n4 c28 118.5(4) . . ?
c15 n3 Ni1 104.0(2) . . ?
c23 n3 Ni1 105.5(2) . . ?
c23 n3 c15 110.2(3) . . ?
c16 n3 Ni1 113.8(3) . . ?
c16 n3 c15 112.1(3) . . ?
c16 n3 c23 110.8(3) . . ?
H15a c15 n3 109.6(2) . . ?
H15b c15 n3 109.6(2) . . ?
H15b c15 H15a 108.1 . . ?
c14 c15 n3 110.2(3) . . ?
c14 c15 H15a 109.6(2) . . ?
c14 c15 H15b 109.6(2) . . ?
c14 n2 Ni1 103.8(2) . . ?
c6 n2 Ni1 105.4(3) . . ?
c6 n2 c14 109.9(3) . . ?
c7 n2 Ni1 114.4(3) . . ?
c7 n2 c14 112.0(3) . . ?
c7 n2 c6 110.9(3) . . ?
c5 N0aa Ni1 114.4(3) . . ?
c1 N0aa Ni1 126.8(3) . . ?
c1 N0aa c5 118.8(4) . . ?
c31 n6 Ni1 173.2(4) . . ?
c29 n5 Ni1 172.7(4) . . ?
H28 c28 n4 118.5(2) . . ?
c27 c28 n4 122.9(4) . . ?
c27 c28 H28 118.5(3) . . ?
H27 c27 c28 120.8(3) . . ?
c26 c27 c28 118.4(5) . . ?
c26 c27 H27 120.8(3) . . ?
H26 c26 c27 120.4(3) . . ?
c25 c26 c27 119.1(5) . . ?
c25 c26 H26 120.4(3) . . ?
H25 c25 c26 120.5(3) . . ?
c24 c25 c26 119.0(5) . . ?
c24 c25 H25 120.5(3) . . ?
c25 c24 n4 122.1(4) . . ?
c23 c24 n4 116.5(4) . . ?
c23 c24 c25 121.4(4) . . ?
c24 c23 n3 109.9(3) . . ?
H23a c23 n3 109.7(2) . . ?
H23a c23 c24 109.7(2) . . ?
H23b c23 n3 109.7(2) . . ?
H23b c23 c24 109.7(2) . . ?
H23b c23 H23a 108.2 . . ?
H16a c16 n3 108.3(2) . . ?
H16b c16 n3 108.3(2) . . ?
H16b c16 H16a 107.4 . . ?
c17 c16 n3 116.0(4) . . ?
c17 c16 H16a 108.3(2) . . ?
c17 c16 H16b 108.3(2) . . ?
c22 c17 c16 120.0(4) . . ?
c18 c17 c16 121.2(4) . . ?
c18 c17 c22 118.7(4) . . ?
H22 c22 c17 119.3(3) . . ?
c21 c22 c17 121.4(4) . . ?
c21 c22 H22 119.3(3) . . ?
c22 c21 o2 119.1(5) . . ?
c20 c21 o2 122.3(5) . . ?
c20 c21 c22 118.6(5) . . ?
H20 c20 c21 119.6(3) . . ?
c19 c20 c21 120.8(5) . . ?
c19 c20 H20 119.6(3) . . ?
H19 c19 c20 119.7(3) . . ?
c18 c19 c20 120.6(5) . . ?
c18 c19 H19 119.7(3) . . ?
c17 c18 o1 117.6(4) . . ?
c19 c18 o1 122.6(4) . . ?
c19 c18 c17 119.8(5) . . ?
n2 c14 c15 110.2(3) . . ?
H14a c14 c15 109.6(2) . . ?
H14a c14 n2 109.6(2) . . ?
H14b c14 c15 109.6(2) . . ?
H14b c14 n2 109.6(2) . . ?
H14b c14 H14a 108.1 . . ?
H6a c6 n2 109.4(2) . . ?
H6b c6 n2 109.4(2) . . ?
H6b c6 H6a 108.0 . . ?
c5 c6 n2 111.1(4) . . ?
c5 c6 H6a 109.4(2) . . ?
c5 c6 H6b 109.4(2) . . ?
c6 c5 N0aa 115.6(4) . . ?
c4 c5 N0aa 121.3(5) . . ?
c4 c5 c6 123.0(5) . . ?
H1a c1 N0aa 118.9(3) . . ?
c2 c1 N0aa 122.3(5) . . ?
c2 c1 H1a 118.9(3) . . ?
H2a c2 c1 120.7(3) . . ?
c3 c2 c1 118.6(5) . . ?
c3 c2 H2a 120.7(3) . . ?
H3a c3 c2 120.0(3) . . ?
c4 c3 c2 120.0(5) . . ?
c4 c3 H3a 120.0(3) . . ?
c3 c4 c5 119.1(5) . . ?
H4a c4 c5 120.4(3) . . ?
H4a c4 c3 120.4(3) . . ?
H7a c7 n2 108.5(2) . . ?
H7b c7 n2 108.5(2) . . ?
H7b c7 H7a 107.5 . . ?
c8 c7 n2 114.9(4) . . ?
c8 c7 H7a 108.5(2) . . ?
c8 c7 H7b 108.5(3) . . ?
c13 c8 c7 121.9(4) . . ?
c9 c8 c7 119.7(4) . . ?
c9 c8 c13 118.4(4) . . ?
c8 c13 o3 117.4(4) . . ?
c12 c13 o3 123.0(4) . . ?
c12 c13 c8 119.6(5) . . ?
H12 c12 c13 119.8(3) . . ?
c11 c12 c13 120.5(4) . . ?
c11 c12 H12 119.8(3) . . ?
H11 c11 c12 119.7(3) . . ?
c10 c11 c12 120.7(5) . . ?
c10 c11 H11 119.7(3) . . ?
c11 c10 o4 118.8(5) . . ?
c9 c10 o4 122.0(5) . . ?
c9 c10 c11 119.2(5) . . ?
c10 c9 c8 121.6(4) . . ?
H9 c9 c8 119.2(3) . . ?
H9 c9 c10 119.2(3) . . ?
c32 c31 n6 179.2(6) . . ?
H32a c32 c31 109.5 . . ?
H32b c32 c31 109.5 . . ?
H32b c32 H32a 109.5 . . ?
H32c c32 c31 109.5 . . ?
H32c c32 H32a 109.5 . . ?
H32c c32 H32b 109.5 . . ?
c30 c29 n5 176.9(5) . . ?
H30a c30 c29 109.5 . . ?
H30b c30 c29 109.5 . . ?
H30b c30 H30a 109.5 . . ?
H30c c30 c29 109.5 . . ?
H30c c30 H30a 109.5 . . ?
H30c c30 H30b 109.5 . . ?
H2sb c2s H2sa 109.5 . . ?
H2sc c2s H2sa 109.5 . . ?
H2sc c2s H2sb 109.5 . . ?
c1s c2s H2sa 109.5 . . ?
c1s c2s H2sb 109.5 . . ?
c1s c2s H2sc 109.5 . . ?
c2s c1s n1s 177.9(8) . . ?
c4s c3s n2s 179.6(11) . . ?
H4sa c4s c3s 109.5 . . ?
H4sb c4s c3s 109.5 . . ?
H4sb c4s H4sa 109.5 . . ?
H4sc c4s c3s 109.5 . . ?
H4sc c4s H4sa 109.5 . . ?
H4sc c4s H4sb 109.5 . . ?
f3 C37 S1 110.9(5) . . ?
f2 C37 S1 110.2(5) . . ?
f2 C37 f3 109.4(7) . . ?
f1 C37 S1 111.6(5) . . ?
f1 C37 f3 107.1(6) . . ?
f1 C37 f2 107.5(7) . . ?
f4 C38 S2 120.8(8) . . ?
f6 C38 S2 81.9(11) . . ?
f6 C38 f4 105.8(12) . . ?
f5 C38 S2 122.6(10) . . ?
f5 C38 f4 111.8(15) . . ?
f5 C38 f6 105.3(13) . . ?

_olex2_exptl_crystal_mounting_method 
'Large prism was cut into an irrigular fragment at room temperature under paratone-n. The fragment was mounted directly onto a quartz fiber and placed into -90 degree C coldstream.'
_olex2_submission_special_instructions 'No special instructions were received'

