# Supplementary Information (SI) for Chemical Science.
# 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_gsl032
_database_code_depnum_ccdc_archive 'CCDC 2393874'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C35 H34 Br N3 O2 Si)'
_chemical_formula_sum            'C70 H68 Br2 N6 O4 Si2'
_chemical_formula_weight         1273.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.1097(2)
_cell_length_b                   31.4596(10)
_cell_length_c                   14.5274(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.8910(10)
_cell_angle_gamma                90
_cell_volume                     3218.55(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    9758
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      68.33

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.652
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.369
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3737
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38344
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.071
_diffrn_reflns_theta_max         68.437
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11760
_reflns_number_gt                11527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.991

_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       'Bruker APEX5'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0729P)²+1.0447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 5379 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.042(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11760
_refine_ls_number_parameters     791
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.060
_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
Br1A Br -0.03465(7) 0.63043(2) -0.15132(3) 0.04519(15) Uani 1 1 d . . . . .
Si1A Si 0.2400(3) 0.39539(5) 0.11401(11) 0.0499(4) Uani 1 1 d . . . . .
O1A O -0.1315(5) 0.48998(11) 0.2972(2) 0.0330(7) Uani 1 1 d D . . . .
H1OA H -0.234(6) 0.4963(19) 0.317(4) 0.036(15) Uiso 1 1 d D . . . .
O2A O 0.1588(4) 0.63143(10) 0.32180(19) 0.0294(6) Uani 1 1 d . . . . .
N1A N 0.0991(5) 0.55688(11) 0.3999(2) 0.0266(7) Uani 1 1 d . . . . .
N2A N 0.0608(5) 0.56284(11) 0.3051(2) 0.0266(7) Uani 1 1 d D . . . .
H2NA H -0.010(6) 0.5446(13) 0.269(3) 0.023(11) Uiso 1 1 d D . . . .
N3A N 0.2176(7) 0.50518(15) 0.9078(3) 0.0421(10) Uani 1 1 d . . . . .
C1A C 0.0769(6) 0.51887(13) 0.4311(3) 0.0254(8) Uani 1 1 d . . . . .
C2A C 0.0171(6) 0.47975(14) 0.3715(3) 0.0296(8) Uani 1 1 d . . . . .
H2AA H -0.031163 0.457619 0.411815 0.035 Uiso 1 1 calc R U . . .
C3A C 0.1855(7) 0.46147(15) 0.3301(3) 0.0367(10) Uani 1 1 d . . . . .
H3AA H 0.218694 0.480805 0.280977 0.044 Uiso 1 1 calc R U . . .
H3AB H 0.296657 0.459635 0.379062 0.044 Uiso 1 1 calc R U . . .
C4A C 0.1417(10) 0.41748(18) 0.2887(4) 0.0535(15) Uani 1 1 d . . . . .
C5A C 0.0586(10) 0.4132(2) 0.1870(5) 0.0568(15) Uani 1 1 d . . . . .
H5AA H 0.006331 0.441007 0.163959 0.068 Uiso 1 1 calc R U . . .
H5AB H -0.047080 0.392490 0.181281 0.068 Uiso 1 1 calc R U . . .
C6A C 0.1636(17) 0.3840(2) 0.3399(6) 0.084(3) Uani 1 1 d . . . . .
H6AA H 0.127845 0.356947 0.313992 0.125 Uiso 1 1 calc R U . . .
H6AB H 0.215375 0.386265 0.403526 0.125 Uiso 1 1 calc R U . . .
C7A C 0.4522(13) 0.4325(2) 0.1349(6) 0.073(2) Uani 1 1 d . . . . .
H7AA H 0.415967 0.460648 0.109648 0.110 Uiso 1 1 calc R U . . .
H7AB H 0.555771 0.421139 0.104142 0.110 Uiso 1 1 calc R U . . .
H7AC H 0.494415 0.434817 0.201868 0.110 Uiso 1 1 calc R U . . .
C8A C 0.141(2) 0.4000(3) -0.0107(6) 0.103(4) Uani 1 1 d D . . . .
H8AA H 0.002545 0.394503 -0.015298 0.123 Uiso 1 1 calc R U . . .
H8AB H 0.155278 0.430037 -0.028745 0.123 Uiso 1 1 calc R U . . .
C9A C 0.2137(15) 0.3733(2) -0.0828(5) 0.074(2) Uani 1 1 d D . . . .
C10A C 0.4190(18) 0.3699(4) -0.0840(8) 0.106(4) Uani 1 1 d D . . . .
H10A H 0.444225 0.348644 -0.130107 0.159 Uiso 1 1 calc R U . . .
H10B H 0.481007 0.361224 -0.022398 0.159 Uiso 1 1 calc R U . . .
H10C H 0.469148 0.397499 -0.100211 0.159 Uiso 1 1 calc R U . . .
C11A C 0.095(2) 0.3505(4) -0.1444(7) 0.109(4) Uani 1 1 d D . . . .
H11A H 0.145059 0.332517 -0.187694 0.163 Uiso 1 1 calc R U . . .
H11B H -0.038148 0.352380 -0.144407 0.163 Uiso 1 1 calc R U . . .
C21A C 0.0959(6) 0.60197(14) 0.2714(3) 0.0264(8) Uani 1 1 d . . . . .
C22A C 0.0581(6) 0.60671(14) 0.1678(3) 0.0254(8) Uani 1 1 d . . . . .
C23A C 0.0949(7) 0.64651(14) 0.1321(3) 0.0321(9) Uani 1 1 d . . . . .
H23A H 0.140027 0.668861 0.173250 0.038 Uiso 1 1 calc R U . . .
C24A C 0.0663(7) 0.65386(16) 0.0368(3) 0.0361(10) Uani 1 1 d . . . . .
H24A H 0.088568 0.681138 0.012392 0.043 Uiso 1 1 calc R U . . .
C25A C 0.0050(6) 0.62066(16) -0.0213(3) 0.0332(9) Uani 1 1 d . . . . .
C26A C -0.0291(7) 0.58094(16) 0.0119(3) 0.0342(9) Uani 1 1 d . . . . .
H26A H -0.070111 0.558472 -0.029769 0.041 Uiso 1 1 calc R U . . .
C27A C -0.0026(6) 0.57406(15) 0.1073(3) 0.0318(9) Uani 1 1 d . . . . .
H27A H -0.026433 0.546748 0.131121 0.038 Uiso 1 1 calc R U . . .
C31A C 0.3179(8) 0.33972(16) 0.1481(4) 0.0412(11) Uani 1 1 d . . . . .
C32A C 0.1831(8) 0.3055(2) 0.1348(4) 0.0501(12) Uani 1 1 d . . . . .
H32A H 0.056263 0.311416 0.108111 0.060 Uiso 1 1 calc R U . . .
C33A C 0.2324(9) 0.26498(19) 0.1593(5) 0.0534(14) Uani 1 1 d . . . . .
H33A H 0.140531 0.242912 0.149995 0.064 Uiso 1 1 calc R U . . .
C34A C 0.4217(9) 0.25565(19) 0.1989(4) 0.0470(12) Uani 1 1 d . . . . .
C35A C 0.4824(12) 0.2125(2) 0.2224(5) 0.0618(17) Uani 1 1 d . . . . .
H35A H 0.394891 0.189570 0.212386 0.074 Uiso 1 1 calc R U . . .
C36A C 0.6697(11) 0.2050(2) 0.2598(5) 0.0619(17) Uani 1 1 d . . . . .
H36A H 0.711546 0.176981 0.275915 0.074 Uiso 1 1 calc R U . . .
C37A C 0.7936(12) 0.2384(3) 0.2731(5) 0.0676(19) Uani 1 1 d . . . . .
H37A H 0.921440 0.232922 0.298865 0.081 Uiso 1 1 calc R U . . .
C38A C 0.7418(10) 0.2790(2) 0.2512(5) 0.0585(15) Uani 1 1 d . . . . .
H38A H 0.832801 0.301239 0.261274 0.070 Uiso 1 1 calc R U . . .
C39A C 0.5564(9) 0.28808(17) 0.2141(4) 0.0433(11) Uani 1 1 d . . . . .
C40A C 0.4946(9) 0.33035(18) 0.1872(4) 0.0456(11) Uani 1 1 d . . . . .
H40A H 0.584120 0.352855 0.197653 0.055 Uiso 1 1 calc R U . . .
C41A C 0.1178(6) 0.51492(13) 0.5337(3) 0.0252(8) Uani 1 1 d . . . . .
C42A C 0.1193(7) 0.47547(15) 0.5781(3) 0.0360(9) Uani 1 1 d . . . . .
H42A H 0.099665 0.450236 0.542108 0.043 Uiso 1 1 calc R U . . .
C43A C 0.1496(7) 0.47293(16) 0.6752(3) 0.0377(10) Uani 1 1 d . . . . .
H43A H 0.150372 0.445945 0.704590 0.045 Uiso 1 1 calc R U . . .
C44A C 0.1786(6) 0.50955(14) 0.7291(3) 0.0281(8) Uani 1 1 d . . . . .
C45A C 0.1836(6) 0.54925(14) 0.6847(3) 0.0294(8) Uani 1 1 d . . . . .
H45A H 0.208661 0.574410 0.720390 0.035 Uiso 1 1 calc R U . . .
C46A C 0.1519(6) 0.55136(13) 0.5889(3) 0.0274(8) Uani 1 1 d . . . . .
H46A H 0.153243 0.578329 0.559613 0.033 Uiso 1 1 calc R U . . .
C47A C 0.2021(6) 0.50691(15) 0.8286(3) 0.0323(9) Uani 1 1 d . . . . .
Br1B Br 0.71382(8) 0.47650(2) 0.93329(4) 0.04871(16) Uani 1 1 d . . . . .
Si1B Si 0.8370(2) 0.74271(4) 0.44882(9) 0.0408(3) Uani 1 1 d . . . . .
O1B O 0.4388(4) 0.61780(10) 0.4772(2) 0.0296(6) Uani 1 1 d D . . . .
H1OB H 0.326(4) 0.6181(15) 0.452(3) 0.023(12) Uiso 1 1 d D . . . .
O2B O 0.6541(5) 0.47037(11) 0.4590(2) 0.0396(7) Uani 1 1 d . . . . .
N1B N 0.5865(5) 0.54636(12) 0.3793(2) 0.0278(7) Uani 1 1 d . . . . .
N2B N 0.5946(5) 0.54066(12) 0.4736(3) 0.0291(7) Uani 1 1 d D . . . .
H2NB H 0.551(8) 0.5617(14) 0.507(4) 0.036(14) Uiso 1 1 d D . . . .
N3B N 0.4647(7) 0.60473(15) -0.1275(3) 0.0417(9) Uani 1 1 d . . . . .
C1B C 0.5686(6) 0.58479(13) 0.3477(3) 0.0242(8) Uani 1 1 d . . . . .
C2B C 0.5630(6) 0.62445(13) 0.4082(3) 0.0263(8) Uani 1 1 d . . . . .
H2BA H 0.517272 0.649273 0.368259 0.032 Uiso 1 1 calc R U . . .
C3B C 0.7645(6) 0.63328(14) 0.4571(3) 0.0279(8) Uani 1 1 d . . . . .
H3BA H 0.822536 0.606111 0.480789 0.034 Uiso 1 1 calc R U . . .
H3BB H 0.841885 0.644700 0.411096 0.034 Uiso 1 1 calc R U . . .
C4B C 0.7711(6) 0.66453(13) 0.5377(3) 0.0290(8) Uani 1 1 d . . . . .
C5B C 0.6900(8) 0.70807(14) 0.5184(3) 0.0370(10) Uani 1 1 d . . . . .
H5BA H 0.679314 0.722286 0.578297 0.044 Uiso 1 1 calc R U . . .
H5BB H 0.560351 0.705364 0.484019 0.044 Uiso 1 1 calc R U . . .
C6B C 0.8497(8) 0.65285(15) 0.6214(3) 0.0387(10) Uani 1 1 d . . . . .
H6BA H 0.856153 0.672306 0.671715 0.058 Uiso 1 1 calc R U . . .
H6BB H 0.899923 0.624989 0.631306 0.058 Uiso 1 1 calc R U . . .
C7B C 1.0903(9) 0.7250(2) 0.4609(4) 0.0535(13) Uani 1 1 d . . . . .
H7BA H 1.166088 0.746344 0.433471 0.080 Uiso 1 1 calc R U . . .
H7BB H 1.098170 0.697800 0.428598 0.080 Uiso 1 1 calc R U . . .
H7BC H 1.139210 0.721446 0.526840 0.080 Uiso 1 1 calc R U . . .
C8BX C 0.866(4) 0.7982(11) 0.498(3) 0.059(8) Uani 0.460(18) 1 d D . P A 1
H8BA H 0.738005 0.811381 0.490961 0.070 Uiso 0.460(18) 1 calc R U P A 1
H8BB H 0.908254 0.795497 0.565584 0.070 Uiso 0.460(18) 1 calc R U P A 1
C9BX C 0.998(4) 0.8295(7) 0.4600(17) 0.118(7) Uani 0.460(18) 1 d D . P A 1
C10X C 0.908(5) 0.8533(7) 0.3810(17) 0.118(7) Uani 0.460(18) 1 d D . P A 1
H10D H 0.774646 0.858459 0.387874 0.177 Uiso 0.460(18) 1 calc R U P A 1
H10E H 0.914822 0.837144 0.323896 0.177 Uiso 0.460(18) 1 calc R U P A 1
H10F H 0.973302 0.880608 0.377547 0.177 Uiso 0.460(18) 1 calc R U P A 1
C11X C 1.181(4) 0.8367(7) 0.5079(17) 0.118(7) Uani 0.460(18) 1 d D . P A 1
H11D H 1.257602 0.858936 0.488890 0.177 Uiso 0.460(18) 1 calc R U P A 1
H11E H 1.228736 0.819232 0.559341 0.177 Uiso 0.460(18) 1 calc R U P A 1
C8BY C 0.796(4) 0.7992(8) 0.493(2) 0.053(6) Uani 0.540(18) 1 d D . P A 2
H8BC H 0.666261 0.800199 0.510464 0.064 Uiso 0.540(18) 1 calc R U P A 2
H8BD H 0.885910 0.803782 0.550310 0.064 Uiso 0.540(18) 1 calc R U P A 2
C9BY C 0.816(3) 0.8360(5) 0.4281(15) 0.102(4) Uani 0.540(18) 1 d D . P A 2
C10Y C 0.650(3) 0.8545(5) 0.3820(16) 0.102(4) Uani 0.540(18) 1 d D . P A 2
H10G H 0.663383 0.885470 0.382518 0.152 Uiso 0.540(18) 1 calc R U P A 2
H10H H 0.541872 0.846493 0.413608 0.152 Uiso 0.540(18) 1 calc R U P A 2
H10I H 0.628196 0.844341 0.317613 0.152 Uiso 0.540(18) 1 calc R U P A 2
C11Y C 1.004(3) 0.8466(6) 0.4153(19) 0.102(4) Uani 0.540(18) 1 d D . P A 2
H11F H 1.025969 0.868045 0.372036 0.152 Uiso 0.540(18) 1 calc R U P A 2
H11G H 1.107909 0.832241 0.449927 0.152 Uiso 0.540(18) 1 calc R U P A 2
C21B C 0.6289(6) 0.50063(14) 0.5079(3) 0.0310(9) Uani 1 1 d . . . . .
C22B C 0.6433(6) 0.49663(15) 0.6116(3) 0.0301(9) Uani 1 1 d . . . . .
C23B C 0.6431(10) 0.45541(19) 0.6481(4) 0.0515(13) Uani 1 1 d . . . . .
H23B H 0.627036 0.431653 0.607415 0.062 Uiso 1 1 calc R U . . .
C24B C 0.6662(10) 0.44921(18) 0.7435(4) 0.0544(15) Uani 1 1 d . . . . .
H24B H 0.670924 0.421287 0.768566 0.065 Uiso 1 1 calc R U . . .
C25B C 0.6824(7) 0.48451(17) 0.8021(3) 0.0386(11) Uani 1 1 d . . . . .
C26B C 0.6829(7) 0.52518(16) 0.7682(3) 0.0349(9) Uani 1 1 d . . . . .
H26B H 0.697217 0.548782 0.809348 0.042 Uiso 1 1 calc R U . . .
C27B C 0.6621(6) 0.53129(14) 0.6722(3) 0.0316(9) Uani 1 1 d . . . . .
H27B H 0.660724 0.559320 0.647800 0.038 Uiso 1 1 calc R U . . .
C31B C 0.7326(8) 0.74174(15) 0.3233(3) 0.0391(10) Uani 1 1 d . . . . .
C32B C 0.8417(8) 0.73021(17) 0.2523(4) 0.0432(11) Uani 1 1 d . . . . .
H32B H 0.968793 0.720818 0.269054 0.052 Uiso 1 1 calc R U . . .
C33B C 0.7680(9) 0.73231(18) 0.1603(4) 0.0461(12) Uani 1 1 d . . . . .
H33B H 0.845888 0.725085 0.114465 0.055 Uiso 1 1 calc R U . . .
C34B C 0.5791(8) 0.74498(16) 0.1324(4) 0.0405(10) Uani 1 1 d . . . . .
C35B C 0.4981(10) 0.7476(2) 0.0376(4) 0.0514(13) Uani 1 1 d . . . . .
H35B H 0.573666 0.740617 -0.009374 0.062 Uiso 1 1 calc R U . . .
C36B C 0.3167(10) 0.7596(2) 0.0128(5) 0.0602(16) Uani 1 1 d . . . . .
H36B H 0.265712 0.760660 -0.051092 0.072 Uiso 1 1 calc R U . . .
C37B C 0.2027(10) 0.7706(3) 0.0797(6) 0.0677(19) Uani 1 1 d . . . . .
H37B H 0.074966 0.779143 0.061448 0.081 Uiso 1 1 calc R U . . .
C38B C 0.2766(9) 0.7689(3) 0.1737(5) 0.0617(17) Uani 1 1 d . . . . .
H38B H 0.199334 0.776809 0.219286 0.074 Uiso 1 1 calc R U . . .
C39B C 0.4642(8) 0.75558(18) 0.2015(4) 0.0441(11) Uani 1 1 d . . . . .
C40B C 0.5474(9) 0.75358(18) 0.2960(4) 0.0476(12) Uani 1 1 d . . . . .
H40B H 0.471365 0.760783 0.342598 0.057 Uiso 1 1 calc R U . . .
C41B C 0.5543(6) 0.58924(13) 0.2452(3) 0.0251(8) Uani 1 1 d . . . . .
C42B C 0.5876(6) 0.62760(15) 0.2031(3) 0.0301(8) Uani 1 1 d . . . . .
H42B H 0.625019 0.651726 0.240475 0.036 Uiso 1 1 calc R U . . .
C43B C 0.5668(6) 0.63119(16) 0.1066(3) 0.0318(8) Uani 1 1 d . . . . .
H43B H 0.591229 0.657518 0.078477 0.038 Uiso 1 1 calc R U . . .
C44B C 0.5108(6) 0.59644(15) 0.0522(3) 0.0291(8) Uani 1 1 d . . . . .
C45B C 0.4785(6) 0.55736(15) 0.0922(3) 0.0310(9) Uani 1 1 d . . . . .
H45B H 0.442452 0.533332 0.054193 0.037 Uiso 1 1 calc R U . . .
C46B C 0.4998(6) 0.55403(14) 0.1880(3) 0.0290(8) Uani 1 1 d . . . . .
H46B H 0.477248 0.527496 0.215748 0.035 Uiso 1 1 calc R U . . .
C47B C 0.4850(6) 0.60074(15) -0.0479(3) 0.0324(9) Uani 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
Br1A C25A 1.897(4) . ?
Si1A C8A 1.858(8) . ?
Si1A C5A 1.865(7) . ?
Si1A C31A 1.883(5) . ?
Si1A C7A 1.899(9) . ?
O1A C2A 1.439(5) . ?
O2A C21A 1.227(6) . ?
N1A C1A 1.296(6) . ?
N1A N2A 1.379(5) . ?
N2A C21A 1.360(6) . ?
N3A C47A 1.142(7) . ?
C1A C41A 1.484(6) . ?
C1A C2A 1.531(6) . ?
C2A C3A 1.525(6) . ?
C3A C4A 1.524(8) . ?
C4A C6A 1.287(10) . ?
C4A C5A 1.519(10) . ?
C8A C9A 1.491(11) . ?
C9A C11A 1.348(14) . ?
C9A C10A 1.466(15) . ?
C21A C22A 1.499(6) . ?
C22A C27A 1.382(7) . ?
C22A C23A 1.394(6) . ?
C23A C24A 1.390(7) . ?
C24A C25A 1.375(7) . ?
C25A C26A 1.373(7) . ?
C26A C27A 1.390(7) . ?
C31A C40A 1.338(8) . ?
C31A C32A 1.436(8) . ?
C32A C33A 1.357(9) . ?
C33A C34A 1.420(9) . ?
C34A C39A 1.396(8) . ?
C34A C35A 1.452(9) . ?
C35A C36A 1.387(11) . ?
C36A C37A 1.368(12) . ?
C37A C38A 1.355(10) . ?
C38A C39A 1.384(9) . ?
C39A C40A 1.438(8) . ?
C41A C42A 1.398(6) . ?
C41A C46A 1.402(6) . ?
C42A C43A 1.400(7) . ?
C43A C44A 1.392(7) . ?
C44A C45A 1.408(6) . ?
C44A C47A 1.434(6) . ?
C45A C46A 1.379(6) . ?
Br1B C25B 1.905(5) . ?
Si1B C7B 1.870(7) . ?
Si1B C31B 1.872(5) . ?
Si1B C8BX 1.89(4) . ?
Si1B C5B 1.896(5) . ?
Si1B C8BY 1.92(3) . ?
O1B C2B 1.440(5) . ?
O2B C21B 1.216(6) . ?
N1B C1B 1.293(6) . ?
N1B N2B 1.374(5) . ?
N2B C21B 1.364(6) . ?
N3B C47B 1.153(7) . ?
C1B C41B 1.485(5) . ?
C1B C2B 1.530(5) . ?
C2B C3B 1.535(5) . ?
C3B C4B 1.524(6) . ?
C4B C6B 1.319(7) . ?
C4B C5B 1.498(6) . ?
C8BX C9BX 1.52(2) . ?
C9BX C11X 1.41(2) . ?
C9BX C10X 1.45(2) . ?
C8BY C9BY 1.513(19) . ?
C9BY C10Y 1.40(2) . ?
C9BY C11Y 1.41(2) . ?
C21B C22B 1.501(6) . ?
C22B C27B 1.396(7) . ?
C22B C23B 1.401(7) . ?
C23B C24B 1.386(9) . ?
C24B C25B 1.394(9) . ?
C25B C26B 1.371(7) . ?
C26B C27B 1.396(7) . ?
C31B C40B 1.373(8) . ?
C31B C32B 1.420(7) . ?
C32B C33B 1.369(8) . ?
C33B C34B 1.406(8) . ?
C34B C39B 1.419(8) . ?
C34B C35B 1.420(8) . ?
C35B C36B 1.345(10) . ?
C36B C37B 1.391(12) . ?
C37B C38B 1.395(11) . ?
C38B C39B 1.403(9) . ?
C39B C40B 1.420(8) . ?
C41B C42B 1.388(6) . ?
C41B C46B 1.406(6) . ?
C42B C43B 1.394(6) . ?
C43B C44B 1.375(7) . ?
C44B C45B 1.392(7) . ?
C44B C47B 1.448(6) . ?
C45B C46B 1.384(6) . ?

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
C8A Si1A C5A 109.4(5) . . ?
C8A Si1A C31A 112.8(3) . . ?
C5A Si1A C31A 109.4(3) . . ?
C8A Si1A C7A 107.2(5) . . ?
C5A Si1A C7A 108.7(3) . . ?
C31A Si1A C7A 109.3(3) . . ?
C1A N1A N2A 117.3(3) . . ?
C21A N2A N1A 117.5(3) . . ?
N1A C1A C41A 114.3(4) . . ?
N1A C1A C2A 125.6(4) . . ?
C41A C1A C2A 120.1(4) . . ?
O1A C2A C3A 108.8(4) . . ?
O1A C2A C1A 111.3(3) . . ?
C3A C2A C1A 110.7(4) . . ?
C4A C3A C2A 111.7(4) . . ?
C6A C4A C5A 119.3(6) . . ?
C6A C4A C3A 121.0(6) . . ?
C5A C4A C3A 119.6(5) . . ?
C4A C5A Si1A 111.9(5) . . ?
C9A C8A Si1A 121.2(6) . . ?
C11A C9A C10A 119.1(9) . . ?
C11A C9A C8A 121.3(11) . . ?
C10A C9A C8A 119.5(9) . . ?
O2A C21A N2A 122.6(4) . . ?
O2A C21A C22A 121.6(4) . . ?
N2A C21A C22A 115.8(4) . . ?
C27A C22A C23A 119.3(4) . . ?
C27A C22A C21A 124.1(4) . . ?
C23A C22A C21A 116.5(4) . . ?
C24A C23A C22A 120.7(4) . . ?
C25A C24A C23A 118.4(4) . . ?
C26A C25A C24A 122.2(4) . . ?
C26A C25A Br1A 119.2(4) . . ?
C24A C25A Br1A 118.6(4) . . ?
C25A C26A C27A 119.0(4) . . ?
C22A C27A C26A 120.4(4) . . ?
C40A C31A C32A 117.5(5) . . ?
C40A C31A Si1A 122.8(4) . . ?
C32A C31A Si1A 119.7(4) . . ?
C33A C32A C31A 121.7(6) . . ?
C32A C33A C34A 119.8(6) . . ?
C39A C34A C33A 120.3(5) . . ?
C39A C34A C35A 118.1(6) . . ?
C33A C34A C35A 121.6(6) . . ?
C36A C35A C34A 119.2(6) . . ?
C37A C36A C35A 119.4(6) . . ?
C38A C37A C36A 122.8(7) . . ?
C37A C38A C39A 120.0(7) . . ?
C38A C39A C34A 120.5(5) . . ?
C38A C39A C40A 122.4(6) . . ?
C34A C39A C40A 117.1(5) . . ?
C31A C40A C39A 123.6(5) . . ?
C42A C41A C46A 118.2(4) . . ?
C42A C41A C1A 121.7(4) . . ?
C46A C41A C1A 120.1(4) . . ?
C41A C42A C43A 120.4(4) . . ?
C44A C43A C42A 120.7(4) . . ?
C43A C44A C45A 119.2(4) . . ?
C43A C44A C47A 120.4(4) . . ?
C45A C44A C47A 120.4(4) . . ?
C46A C45A C44A 119.6(4) . . ?
C45A C46A C41A 122.0(4) . . ?
N3A C47A C44A 178.7(5) . . ?
C7B Si1B C31B 109.5(3) . . ?
C7B Si1B C8BX 100.9(9) . . ?
C31B Si1B C8BX 113.1(10) . . ?
C7B Si1B C5B 111.9(3) . . ?
C31B Si1B C5B 109.6(2) . . ?
C8BX Si1B C5B 111.6(9) . . ?
C7B Si1B C8BY 115.7(9) . . ?
C31B Si1B C8BY 106.3(8) . . ?
C5B Si1B C8BY 103.5(7) . . ?
C1B N1B N2B 117.7(3) . . ?
C21B N2B N1B 117.7(4) . . ?
N1B C1B C41B 115.7(4) . . ?
N1B C1B C2B 124.6(4) . . ?
C41B C1B C2B 119.7(3) . . ?
O1B C2B C1B 110.4(3) . . ?
O1B C2B C3B 109.0(3) . . ?
C1B C2B C3B 108.5(3) . . ?
C4B C3B C2B 113.6(3) . . ?
C6B C4B C5B 122.0(4) . . ?
C6B C4B C3B 119.5(4) . . ?
C5B C4B C3B 118.5(4) . . ?
C4B C5B Si1B 113.5(3) . . ?
C9BX C8BX Si1B 120(3) . . ?
C11X C9BX C10X 126(2) . . ?
C11X C9BX C8BX 120(2) . . ?
C10X C9BX C8BX 113(2) . . ?
C9BY C8BY Si1B 118(2) . . ?
C10Y C9BY C11Y 126.1(19) . . ?
C10Y C9BY C8BY 118.0(19) . . ?
C11Y C9BY C8BY 115.7(19) . . ?
O2B C21B N2B 122.9(4) . . ?
O2B C21B C22B 121.7(4) . . ?
N2B C21B C22B 115.4(4) . . ?
C27B C22B C23B 119.3(4) . . ?
C27B C22B C21B 123.7(4) . . ?
C23B C22B C21B 117.0(4) . . ?
C24B C23B C22B 120.2(5) . . ?
C23B C24B C25B 119.1(5) . . ?
C26B C25B C24B 121.9(5) . . ?
C26B C25B Br1B 118.5(4) . . ?
C24B C25B Br1B 119.6(4) . . ?
C25B C26B C27B 118.8(5) . . ?
C26B C27B C22B 120.7(4) . . ?
C40B C31B C32B 117.2(5) . . ?
C40B C31B Si1B 120.9(4) . . ?
C32B C31B Si1B 121.9(4) . . ?
C33B C32B C31B 121.5(5) . . ?
C32B C33B C34B 121.2(5) . . ?
C33B C34B C39B 118.9(5) . . ?
C33B C34B C35B 122.7(5) . . ?
C39B C34B C35B 118.5(5) . . ?
C36B C35B C34B 121.4(6) . . ?
C35B C36B C37B 120.8(6) . . ?
C36B C37B C38B 119.8(6) . . ?
C37B C38B C39B 120.5(7) . . ?
C38B C39B C34B 118.9(6) . . ?
C38B C39B C40B 123.0(6) . . ?
C34B C39B C40B 118.0(5) . . ?
C31B C40B C39B 123.2(5) . . ?
C42B C41B C46B 118.3(4) . . ?
C42B C41B C1B 122.1(4) . . ?
C46B C41B C1B 119.5(4) . . ?
C41B C42B C43B 120.9(4) . . ?
C44B C43B C42B 119.7(4) . . ?
C43B C44B C45B 121.0(4) . . ?
C43B C44B C47B 119.3(4) . . ?
C45B C44B C47B 119.7(4) . . ?
C46B C45B C44B 119.0(4) . . ?
C45B C46B C41B 121.2(4) . . ?
N3B C47B C44B 179.1(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A N1A N2A C21A -175.7(4) . . . . ?
N2A N1A C1A C41A -179.1(3) . . . . ?
N2A N1A C1A C2A 1.8(6) . . . . ?
N1A C1A C2A O1A -41.5(6) . . . . ?
C41A C1A C2A O1A 139.5(4) . . . . ?
N1A C1A C2A C3A 79.7(5) . . . . ?
C41A C1A C2A C3A -99.3(4) . . . . ?
O1A C2A C3A C4A -70.0(5) . . . . ?
C1A C2A C3A C4A 167.4(4) . . . . ?
C2A C3A C4A C6A -85.0(9) . . . . ?
C2A C3A C4A C5A 90.9(6) . . . . ?
C6A C4A C5A Si1A -80.2(9) . . . . ?
C3A C4A C5A Si1A 103.9(5) . . . . ?
C8A Si1A C5A C4A -170.2(5) . . . . ?
C31A Si1A C5A C4A 65.8(5) . . . . ?
C7A Si1A C5A C4A -53.5(6) . . . . ?
C5A Si1A C8A C9A -155.2(9) . . . . ?
C31A Si1A C8A C9A -33.3(12) . . . . ?
C7A Si1A C8A C9A 87.2(10) . . . . ?
Si1A C8A C9A C11A 128.6(10) . . . . ?
Si1A C8A C9A C10A -48.2(13) . . . . ?
N1A N2A C21A O2A -0.1(6) . . . . ?
N1A N2A C21A C22A 178.2(3) . . . . ?
O2A C21A C22A C27A 176.3(4) . . . . ?
N2A C21A C22A C27A -2.0(6) . . . . ?
O2A C21A C22A C23A -1.2(6) . . . . ?
N2A C21A C22A C23A -179.5(4) . . . . ?
C27A C22A C23A C24A 1.7(7) . . . . ?
C21A C22A C23A C24A 179.3(4) . . . . ?
C22A C23A C24A C25A -1.4(7) . . . . ?
C23A C24A C25A C26A 0.2(7) . . . . ?
C23A C24A C25A Br1A 179.9(3) . . . . ?
C24A C25A C26A C27A 0.7(7) . . . . ?
Br1A C25A C26A C27A -179.0(3) . . . . ?
C23A C22A C27A C26A -0.8(6) . . . . ?
C21A C22A C27A C26A -178.2(4) . . . . ?
C25A C26A C27A C22A -0.4(7) . . . . ?
C8A Si1A C31A C40A 123.6(7) . . . . ?
C5A Si1A C31A C40A -114.4(5) . . . . ?
C7A Si1A C31A C40A 4.4(6) . . . . ?
C8A Si1A C31A C32A -58.2(7) . . . . ?
C5A Si1A C31A C32A 63.8(5) . . . . ?
C7A Si1A C31A C32A -177.3(5) . . . . ?
C40A C31A C32A C33A -1.0(9) . . . . ?
Si1A C31A C32A C33A -179.3(5) . . . . ?
C31A C32A C33A C34A -0.3(9) . . . . ?
C32A C33A C34A C39A 1.1(9) . . . . ?
C32A C33A C34A C35A -177.3(6) . . . . ?
C39A C34A C35A C36A 0.7(9) . . . . ?
C33A C34A C35A C36A 179.1(6) . . . . ?
C34A C35A C36A C37A -0.4(10) . . . . ?
C35A C36A C37A C38A -0.1(11) . . . . ?
C36A C37A C38A C39A 0.4(12) . . . . ?
C37A C38A C39A C34A -0.1(10) . . . . ?
C37A C38A C39A C40A -178.3(6) . . . . ?
C33A C34A C39A C38A -178.9(6) . . . . ?
C35A C34A C39A C38A -0.4(8) . . . . ?
C33A C34A C39A C40A -0.6(8) . . . . ?
C35A C34A C39A C40A 177.8(5) . . . . ?
C32A C31A C40A C39A 1.4(8) . . . . ?
Si1A C31A C40A C39A 179.7(4) . . . . ?
C38A C39A C40A C31A 177.6(6) . . . . ?
C34A C39A C40A C31A -0.7(8) . . . . ?
N1A C1A C41A C42A -173.5(4) . . . . ?
C2A C1A C41A C42A 5.6(6) . . . . ?
N1A C1A C41A C46A 7.9(6) . . . . ?
C2A C1A C41A C46A -172.9(4) . . . . ?
C46A C41A C42A C43A 1.6(7) . . . . ?
C1A C41A C42A C43A -177.0(4) . . . . ?
C41A C42A C43A C44A 0.0(8) . . . . ?
C42A C43A C44A C45A -2.2(7) . . . . ?
C42A C43A C44A C47A 177.5(4) . . . . ?
C43A C44A C45A C46A 2.7(6) . . . . ?
C47A C44A C45A C46A -177.0(4) . . . . ?
C44A C45A C46A C41A -1.1(7) . . . . ?
C42A C41A C46A C45A -1.0(6) . . . . ?
C1A C41A C46A C45A 177.6(4) . . . . ?
C1B N1B N2B C21B -174.8(4) . . . . ?
N2B N1B C1B C41B -178.1(3) . . . . ?
N2B N1B C1B C2B 2.3(6) . . . . ?
N1B C1B C2B O1B -45.5(5) . . . . ?
C41B C1B C2B O1B 135.0(4) . . . . ?
N1B C1B C2B C3B 74.0(5) . . . . ?
C41B C1B C2B C3B -105.6(4) . . . . ?
O1B C2B C3B C4B -44.8(5) . . . . ?
C1B C2B C3B C4B -165.1(3) . . . . ?
C2B C3B C4B C6B 122.6(5) . . . . ?
C2B C3B C4B C5B -58.3(5) . . . . ?
C6B C4B C5B Si1B 108.4(5) . . . . ?
C3B C4B C5B Si1B -70.6(5) . . . . ?
C7B Si1B C5B C4B -23.5(4) . . . . ?
C31B Si1B C5B C4B 98.2(4) . . . . ?
C8BX Si1B C5B C4B -135.7(10) . . . . ?
C8BY Si1B C5B C4B -148.7(9) . . . . ?
C7B Si1B C8BX C9BX 54(2) . . . . ?
C31B Si1B C8BX C9BX -63(2) . . . . ?
C5B Si1B C8BX C9BX 172.6(18) . . . . ?
Si1B C8BX C9BX C11X -100(3) . . . . ?
Si1B C8BX C9BX C10X 88(3) . . . . ?
Si1B C8BY C9BY C10Y 102(2) . . . . ?
Si1B C8BY C9BY C11Y -74(3) . . . . ?
N1B N2B C21B O2B 0.8(6) . . . . ?
N1B N2B C21B C22B 177.8(4) . . . . ?
O2B C21B C22B C27B 163.7(4) . . . . ?
N2B C21B C22B C27B -13.4(6) . . . . ?
O2B C21B C22B C23B -14.4(7) . . . . ?
N2B C21B C22B C23B 168.5(5) . . . . ?
C27B C22B C23B C24B -1.6(9) . . . . ?
C21B C22B C23B C24B 176.5(6) . . . . ?
C22B C23B C24B C25B 2.4(10) . . . . ?
C23B C24B C25B C26B -2.4(9) . . . . ?
C23B C24B C25B Br1B 179.9(5) . . . . ?
C24B C25B C26B C27B 1.5(8) . . . . ?
Br1B C25B C26B C27B 179.3(3) . . . . ?
C25B C26B C27B C22B -0.7(7) . . . . ?
C23B C22B C27B C26B 0.8(7) . . . . ?
C21B C22B C27B C26B -177.2(4) . . . . ?
C7B Si1B C31B C40B -179.8(5) . . . . ?
C8BX Si1B C31B C40B -68.2(10) . . . . ?
C5B Si1B C31B C40B 57.1(5) . . . . ?
C8BY Si1B C31B C40B -54.2(9) . . . . ?
C7B Si1B C31B C32B -1.9(5) . . . . ?
C8BX Si1B C31B C32B 109.7(10) . . . . ?
C5B Si1B C31B C32B -125.1(4) . . . . ?
C8BY Si1B C31B C32B 123.7(9) . . . . ?
C40B C31B C32B C33B 2.4(8) . . . . ?
Si1B C31B C32B C33B -175.6(4) . . . . ?
C31B C32B C33B C34B -1.7(9) . . . . ?
C32B C33B C34B C39B -0.2(8) . . . . ?
C32B C33B C34B C35B 179.9(5) . . . . ?
C33B C34B C35B C36B 179.7(6) . . . . ?
C39B C34B C35B C36B -0.2(9) . . . . ?
C34B C35B C36B C37B 0.9(10) . . . . ?
C35B C36B C37B C38B -0.3(11) . . . . ?
C36B C37B C38B C39B -1.0(12) . . . . ?
C37B C38B C39B C34B 1.7(10) . . . . ?
C37B C38B C39B C40B 179.5(7) . . . . ?
C33B C34B C39B C38B 179.0(6) . . . . ?
C35B C34B C39B C38B -1.1(8) . . . . ?
C33B C34B C39B C40B 1.1(8) . . . . ?
C35B C34B C39B C40B -179.0(5) . . . . ?
C32B C31B C40B C39B -1.4(8) . . . . ?
Si1B C31B C40B C39B 176.6(4) . . . . ?
C38B C39B C40B C31B -178.1(6) . . . . ?
C34B C39B C40B C31B -0.3(9) . . . . ?
N1B C1B C41B C42B -161.6(4) . . . . ?
C2B C1B C41B C42B 18.0(6) . . . . ?
N1B C1B C41B C46B 20.3(6) . . . . ?
C2B C1B C41B C46B -160.0(4) . . . . ?
C46B C41B C42B C43B 0.3(6) . . . . ?
C1B C41B C42B C43B -177.8(4) . . . . ?
C41B C42B C43B C44B 0.7(6) . . . . ?
C42B C43B C44B C45B -1.5(6) . . . . ?
C42B C43B C44B C47B 178.5(4) . . . . ?
C43B C44B C45B C46B 1.4(6) . . . . ?
C47B C44B C45B C46B -178.6(4) . . . . ?
C44B C45B C46B C41B -0.4(6) . . . . ?
C42B C41B C46B C45B -0.4(6) . . . . ?
C1B C41B C46B C45B 177.7(4) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.071


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, PE'
####################################################################### 
# 
# 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_gsl024
_database_code_depnum_ccdc_archive 'CCDC 2418295'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT987_gsl024              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Taken the flack parameter 0.064(5) into account, the value and
 deviation are acceptable and we are confident to say that the abosulte
 configuration of the structure can be determined by anomalous scattering.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C56 H82 N4 Ni O4, 2(C2 F6 N O4 S2), 3(C4 H8 O)'
_chemical_formula_sum            'C72 H106 F12 N6 Ni O15 S4'
_chemical_formula_weight         1710.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   14.5272(5)
_cell_length_b                   18.2708(6)
_cell_length_c                   16.2000(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.1070(10)
_cell_angle_gamma                90
_cell_volume                     4011.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9240
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      79.37

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.862
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    2.132
_shelx_estimated_absorpt_T_min   0.261
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88076
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.924
_diffrn_reflns_theta_max         79.435
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             16319
_reflns_number_gt                15473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    0.946

_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       'Bruker APEX5'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1146P)²+3.3947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     daul
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6730 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.064(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         16319
_refine_ls_number_parameters     1001
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1686
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.033
_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 0.78576(5) 0.52006(4) 0.70925(4) 0.02159(16) Uani 1 1 d . . . . .
O1 O 0.6933(2) 0.44703(17) 0.7315(2) 0.0245(6) Uani 1 1 d . . . . .
O2 O 0.6718(2) 0.58278(17) 0.6389(2) 0.0265(6) Uani 1 1 d . . . . .
O3 O 0.7991(2) 0.47986(17) 0.5989(2) 0.0236(6) Uani 1 1 d . . . . .
O4 O 0.9075(2) 0.46701(19) 0.7856(2) 0.0278(6) Uani 1 1 d . . . . .
N1 N 0.5941(2) 0.4443(2) 0.6758(2) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.5221(3) 0.6331(2) 0.5950(3) 0.0231(7) Uani 1 1 d D . . . .
H2N H 0.459(2) 0.634(4) 0.590(4) 0.028(14) Uiso 1 1 d D . . . .
N3 N 0.8558(3) 0.4181(2) 0.6015(2) 0.0233(7) Uani 1 1 d . . . . .
N4 N 1.0535(3) 0.4093(2) 0.8210(2) 0.0248(7) Uani 1 1 d D . . . .
H4N H 1.094(4) 0.390(4) 0.796(4) 0.044(18) Uiso 1 1 d D . . . .
C1 C 0.5847(3) 0.4175(2) 0.5855(3) 0.0249(8) Uani 1 1 d . . . . .
H1A H 0.622494 0.450546 0.561007 0.030 Uiso 1 1 calc R U . . .
H1B H 0.514506 0.420183 0.546140 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6214(3) 0.3390(3) 0.5844(3) 0.0285(9) Uani 1 1 d . . . . .
H2A H 0.639505 0.318531 0.644815 0.034 Uiso 1 1 calc R U . . .
H2B H 0.565935 0.309417 0.544875 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7089(3) 0.3296(3) 0.5550(3) 0.0304(9) Uani 1 1 d . . . . .
H3A H 0.697182 0.359538 0.501247 0.036 Uiso 1 1 calc R U . . .
H3B H 0.711621 0.277719 0.538233 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8096(3) 0.3504(3) 0.6232(3) 0.0262(8) Uani 1 1 d . . . . .
H4A H 0.802183 0.357922 0.681054 0.031 Uiso 1 1 calc R U . . .
H4B H 0.855356 0.308827 0.629887 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5356(3) 0.3965(2) 0.7204(3) 0.0270(9) Uani 1 1 d D . . . .
H11A H 0.478777 0.371910 0.674014 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5965(4) 0.3406(3) 0.7867(4) 0.0368(11) Uani 1 1 d D . . . .
H12A H 0.657543 0.328672 0.775649 0.044 Uiso 1 1 calc R U . . .
H12B H 0.558354 0.294950 0.782824 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6210(6) 0.3759(4) 0.8767(4) 0.0555(16) Uani 1 1 d D . . . .
H13A H 0.631828 0.338245 0.923217 0.067 Uiso 1 1 calc R U . . .
H13B H 0.681199 0.406358 0.891531 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5348(6) 0.4215(4) 0.8692(5) 0.0562(17) Uani 1 1 d . . . . .
H14A H 0.553894 0.462263 0.912318 0.067 Uiso 1 1 calc R U . . .
H14B H 0.483232 0.391928 0.880214 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4972(4) 0.4509(3) 0.7741(4) 0.0350(10) Uani 1 1 d . . . . .
H15A H 0.423384 0.451434 0.750049 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5365(3) 0.5256(3) 0.7605(3) 0.0296(9) Uani 1 1 d . . . . .
H16A H 0.491028 0.565477 0.762014 0.035 Uiso 1 1 calc R U . . .
H16B H 0.602633 0.535187 0.805433 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5410(3) 0.5170(2) 0.6689(3) 0.0224(7) Uani 1 1 d . . . . .
H17A H 0.471829 0.509789 0.626714 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5848(3) 0.5793(2) 0.6332(3) 0.0201(7) Uani 1 1 d . . . . .
C21 C 0.5559(3) 0.6948(2) 0.5586(3) 0.0244(8) Uani 1 1 d . . . . .
C22 C 0.5633(3) 0.6877(2) 0.4751(3) 0.0258(8) Uani 1 1 d . . . . .
C23 C 0.6069(4) 0.7455(3) 0.4455(4) 0.0317(9) Uani 1 1 d . . . . .
H23A H 0.613525 0.742149 0.389408 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6404(3) 0.8071(3) 0.4968(4) 0.0315(9) Uani 1 1 d . . . . .
H24A H 0.671809 0.844812 0.476373 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6289(3) 0.8147(3) 0.5779(4) 0.0323(10) Uani 1 1 d . . . . .
H25A H 0.650107 0.858375 0.611214 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5859(3) 0.7581(2) 0.6110(3) 0.0266(9) Uani 1 1 d . . . . .
C31 C 0.5236(4) 0.6221(3) 0.4166(3) 0.0301(9) Uani 1 1 d . . . . .
H31A H 0.501556 0.585878 0.451952 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5998(4) 0.5841(4) 0.3876(4) 0.0475(15) Uani 1 1 d . . . . .
H32A H 0.655539 0.567799 0.440487 0.057 Uiso 1 1 calc R U . . .
H32B H 0.625756 0.619325 0.354895 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5558(4) 0.5177(4) 0.3281(4) 0.0535(16) Uani 1 1 d . . . . .
H33A H 0.606369 0.496458 0.307421 0.064 Uiso 1 1 calc R U . . .
H33B H 0.537190 0.479903 0.363019 0.064 Uiso 1 1 calc R U . . .
C34 C 0.4662(4) 0.5386(3) 0.2492(4) 0.0421(12) Uani 1 1 d . . . . .
H34A H 0.486288 0.571651 0.210216 0.051 Uiso 1 1 calc R U . . .
H34B H 0.436893 0.494126 0.214964 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3906(4) 0.5762(4) 0.2776(5) 0.0487(14) Uani 1 1 d . . . . .
H35A H 0.364680 0.541071 0.310325 0.058 Uiso 1 1 calc R U . . .
H35B H 0.334899 0.592292 0.224487 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4334(4) 0.6419(3) 0.3359(4) 0.0444(13) Uani 1 1 d . . . . .
H36A H 0.382268 0.663287 0.355773 0.053 Uiso 1 1 calc R U . . .
H36B H 0.452134 0.679542 0.300817 0.053 Uiso 1 1 calc R U . . .
C41 C 0.5685(3) 0.7657(3) 0.6971(3) 0.0298(9) Uani 1 1 d . . . . .
H41A H 0.578873 0.716191 0.725238 0.036 Uiso 1 1 calc R U . . .
C42 C 0.4607(4) 0.7874(3) 0.6803(4) 0.0366(11) Uani 1 1 d . . . . .
H42A H 0.447911 0.837161 0.654391 0.044 Uiso 1 1 calc R U . . .
H42B H 0.415566 0.752987 0.637343 0.044 Uiso 1 1 calc R U . . .
C43 C 0.4404(5) 0.7860(4) 0.7665(4) 0.0458(13) Uani 1 1 d . . . . .
H43A H 0.371773 0.802167 0.754596 0.055 Uiso 1 1 calc R U . . .
H43B H 0.446819 0.735117 0.788979 0.055 Uiso 1 1 calc R U . . .
C44 C 0.5104(5) 0.8347(4) 0.8366(4) 0.0476(13) Uani 1 1 d . . . . .
H44A H 0.499704 0.827910 0.893065 0.057 Uiso 1 1 calc R U . . .
H44B H 0.496534 0.886580 0.818598 0.057 Uiso 1 1 calc R U . . .
C45 C 0.6184(5) 0.8171(4) 0.8503(4) 0.0465(13) Uani 1 1 d . . . . .
H45A H 0.661905 0.853433 0.891391 0.056 Uiso 1 1 calc R U . . .
H45B H 0.635257 0.768211 0.877926 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6377(4) 0.8179(3) 0.7642(4) 0.0404(12) Uani 1 1 d . . . . .
H46A H 0.706891 0.803501 0.775795 0.049 Uiso 1 1 calc R U . . .
H46B H 0.628074 0.868169 0.739579 0.049 Uiso 1 1 calc R U . . .
C51 C 0.8762(3) 0.4128(3) 0.5135(3) 0.0286(9) Uani 1 1 d . . . . .
H51A H 0.897616 0.362109 0.505502 0.034 Uiso 1 1 calc R U . . .
C52 C 0.7914(3) 0.4371(3) 0.4308(3) 0.0330(10) Uani 1 1 d . . . . .
H52A H 0.739505 0.461970 0.446640 0.040 Uiso 1 1 calc R U . . .
H52B H 0.761793 0.394691 0.392345 0.040 Uiso 1 1 calc R U . . .
C53 C 0.8387(4) 0.4899(4) 0.3845(4) 0.0443(13) Uani 1 1 d . . . . .
H53A H 0.789381 0.524544 0.345954 0.053 Uiso 1 1 calc R U . . .
H53B H 0.870347 0.463227 0.348645 0.053 Uiso 1 1 calc R U . . .
C54 C 0.9155(4) 0.5298(4) 0.4625(4) 0.0429(12) Uani 1 1 d . . . . .
H54A H 0.965424 0.554612 0.443842 0.051 Uiso 1 1 calc R U . . .
H54B H 0.883899 0.566286 0.488884 0.051 Uiso 1 1 calc R U . . .
C55 C 0.9615(3) 0.4676(3) 0.5270(3) 0.0331(10) Uani 1 1 d . . . . .
H55A H 1.014339 0.443690 0.510523 0.040 Uiso 1 1 calc R U . . .
C56 C 1.0027(3) 0.4873(3) 0.6257(3) 0.0309(9) Uani 1 1 d . . . . .
H56A H 1.075748 0.487121 0.649327 0.037 Uiso 1 1 calc R U . . .
H56B H 0.978902 0.535855 0.636487 0.037 Uiso 1 1 calc R U . . .
C57 C 0.9613(3) 0.4259(3) 0.6667(3) 0.0246(8) Uani 1 1 d . . . . .
H57A H 0.997278 0.379980 0.663457 0.030 Uiso 1 1 calc R U . . .
C58 C 0.9709(3) 0.4362(2) 0.7620(3) 0.0237(8) Uani 1 1 d . . . . .
C61 C 1.0715(3) 0.4087(3) 0.9146(3) 0.0282(9) Uani 1 1 d . . . . .
C62 C 1.0205(4) 0.3566(3) 0.9459(3) 0.0345(10) Uani 1 1 d . . . . .
C63 C 1.0372(5) 0.3569(4) 1.0358(4) 0.0450(13) Uani 1 1 d . . . . .
H63A H 1.002380 0.323621 1.058933 0.054 Uiso 1 1 calc R U . . .
C64 C 1.1046(5) 0.4054(4) 1.0925(4) 0.0500(14) Uani 1 1 d . . . . .
H64A H 1.115704 0.404731 1.153946 0.060 Uiso 1 1 calc R U . . .
C65 C 1.1549(4) 0.4540(4) 1.0605(4) 0.0447(13) Uani 1 1 d . . . . .
H65A H 1.201486 0.485894 1.100511 0.054 Uiso 1 1 calc R U . . .
C66 C 1.1394(4) 0.4581(3) 0.9697(3) 0.0347(10) Uani 1 1 d . . . . .
C71 C 0.9535(4) 0.3013(3) 0.8833(3) 0.0338(10) Uani 1 1 d . . . . .
H71A H 0.916249 0.327929 0.827267 0.041 Uiso 1 1 calc R U . . .
C72 C 0.8769(4) 0.2662(3) 0.9153(4) 0.0416(12) Uani 1 1 d . . . . .
H72A H 0.834853 0.304863 0.926211 0.050 Uiso 1 1 calc R U . . .
H72B H 0.910831 0.240293 0.971800 0.050 Uiso 1 1 calc R U . . .
C73 C 0.8121(4) 0.2120(3) 0.8463(5) 0.0467(13) Uani 1 1 d . . . . .
H73A H 0.763530 0.189627 0.868646 0.056 Uiso 1 1 calc R U . . .
H73B H 0.775210 0.238638 0.791055 0.056 Uiso 1 1 calc R U . . .
C74 C 0.8737(5) 0.1515(4) 0.8261(5) 0.0514(15) Uani 1 1 d . . . . .
H74A H 0.907306 0.122537 0.880229 0.062 Uiso 1 1 calc R U . . .
H74B H 0.830126 0.118294 0.780431 0.062 Uiso 1 1 calc R U . . .
C75 C 0.9501(5) 0.1850(4) 0.7933(5) 0.0475(13) Uani 1 1 d . . . . .
H75A H 0.916139 0.209088 0.735505 0.057 Uiso 1 1 calc R U . . .
H75B H 0.992618 0.145777 0.784420 0.057 Uiso 1 1 calc R U . . .
C76 C 1.0143(4) 0.2414(3) 0.8595(4) 0.0413(11) Uani 1 1 d . . . . .
H76A H 1.059521 0.264734 0.833964 0.050 Uiso 1 1 calc R U . . .
H76B H 1.055134 0.215688 0.914248 0.050 Uiso 1 1 calc R U . . .
C81 C 1.1944(4) 0.5131(3) 0.9348(3) 0.0362(10) Uani 1 1 d . . . . .
H81A H 1.165176 0.511684 0.868735 0.043 Uiso 1 1 calc R U . . .
C82 C 1.3049(5) 0.4940(5) 0.9628(6) 0.0603(18) Uani 1 1 d . . . . .
H82A H 1.334826 0.491799 1.028178 0.072 Uiso 1 1 calc R U . . .
H82B H 1.312076 0.445247 0.939192 0.072 Uiso 1 1 calc R U . . .
C83 C 1.3585(5) 0.5506(5) 0.9287(7) 0.068(2) Uani 1 1 d . . . . .
H83A H 1.429974 0.539229 0.952408 0.082 Uiso 1 1 calc R U . . .
H83B H 1.335557 0.546643 0.863415 0.082 Uiso 1 1 calc R U . . .
C84 C 1.3442(6) 0.6274(5) 0.9527(6) 0.073(2) Uani 1 1 d . . . . .
H84A H 1.375384 0.661399 0.922908 0.088 Uiso 1 1 calc R U . . .
H84B H 1.376927 0.634065 1.017347 0.088 Uiso 1 1 calc R U . . .
C85 C 1.2365(7) 0.6457(4) 0.9259(6) 0.0645(19) Uani 1 1 d . . . . .
H85A H 1.205564 0.645856 0.860532 0.077 Uiso 1 1 calc R U . . .
H85B H 1.229273 0.695369 0.947371 0.077 Uiso 1 1 calc R U . . .
C86 C 1.1839(5) 0.5906(4) 0.9638(5) 0.0491(14) Uani 1 1 d . . . . .
H86A H 1.211573 0.593288 1.029187 0.059 Uiso 1 1 calc R U . . .
H86B H 1.112973 0.603380 0.944108 0.059 Uiso 1 1 calc R U . . .
S1S S 0.24045(9) 0.59861(8) 0.61443(10) 0.0415(3) Uani 1 1 d . . . . .
S2S S 0.24922(11) 0.54350(9) 0.46235(11) 0.0475(3) Uani 1 1 d . . . . .
S3S S 0.76488(10) 0.79934(9) 0.28998(9) 0.0437(3) Uani 1 1 d . . . . .
S4S S 0.70180(16) 0.67676(12) 0.17813(14) 0.0654(5) Uani 1 1 d . . . . .
F1S F 0.1905(4) 0.7285(4) 0.6476(6) 0.119(3) Uani 1 1 d . . . . .
F2S F 0.1602(6) 0.7096(3) 0.5114(6) 0.115(3) Uani 1 1 d . . . . .
F3S F 0.0692(3) 0.6621(3) 0.5734(4) 0.0749(14) Uani 1 1 d . . . . .
F4S F 0.1421(4) 0.4255(3) 0.4173(5) 0.0876(16) Uani 1 1 d . . . . .
F5S F 0.0715(3) 0.5234(4) 0.3471(3) 0.0905(18) Uani 1 1 d . . . . .
F6S F 0.1882(4) 0.4746(4) 0.3157(3) 0.0832(17) Uani 1 1 d . . . . .
F7S F 0.9142(5) 0.7103(6) 0.3583(5) 0.132(3) Uani 1 1 d . . . . .
F8S F 0.9219(5) 0.8019(5) 0.4325(4) 0.119(3) Uani 1 1 d . . . . .
F9S F 0.8248(4) 0.7156(3) 0.4314(4) 0.0842(17) Uani 1 1 d . . . . .
F10S F 0.6540(11) 0.7834(5) 0.0624(5) 0.163(5) Uani 1 1 d . . . . .
F11S F 0.6015(8) 0.6747(6) 0.0086(5) 0.145(4) Uani 1 1 d . . . . .
F12S F 0.5300(7) 0.7340(6) 0.0818(7) 0.153(4) Uani 1 1 d . . . . .
O1S O 0.3373(3) 0.6259(3) 0.6295(4) 0.0594(13) Uani 1 1 d . . . . .
O2S O 0.2209(5) 0.5696(4) 0.6890(4) 0.0719(16) Uani 1 1 d . . . . .
O3S O 0.3346(3) 0.4982(4) 0.4908(3) 0.0651(15) Uani 1 1 d . . . . .
O4S O 0.2488(6) 0.6101(4) 0.4150(5) 0.084(2) Uani 1 1 d . . . . .
O6S O 0.7148(5) 0.8450(4) 0.3303(4) 0.0756(17) Uani 1 1 d . . . . .
O7S O 0.8167(4) 0.8274(4) 0.2398(4) 0.0769(18) Uani 1 1 d . . . . .
O8S O 0.7891(5) 0.6709(5) 0.1636(6) 0.094(2) Uani 1 1 d . . . . .
O9S O 0.6521(8) 0.6107(5) 0.1834(7) 0.114(3) Uani 1 1 d . . . . .
N1S N 0.1961(3) 0.5467(3) 0.5350(3) 0.0418(10) Uani 1 1 d . . . . .
N2S N 0.6911(5) 0.7333(5) 0.2488(5) 0.0667(17) Uani 1 1 d . . . . .
C1S C 0.1603(5) 0.6788(4) 0.5846(6) 0.0594(19) Uani 1 1 d . . . . .
C2S C 0.1573(5) 0.4879(5) 0.3808(5) 0.0586(18) Uani 1 1 d . . . . .
C3S C 0.8598(5) 0.7557(5) 0.3841(5) 0.0605(19) Uani 1 1 d . . . . .
C4S C 0.6131(11) 0.7195(9) 0.0753(7) 0.105(4) Uani 1 1 d . . . . .
O11S O 0.8750(2) 0.61391(19) 0.7015(2) 0.0310(7) Uani 1 1 d . . . . .
O12S O 0.7934(3) 0.5709(2) 0.8293(2) 0.0336(7) Uani 1 1 d . . . . .
O13S O -0.2784(11) 0.4060(8) 0.1486(10) 0.160(5) Uani 1 1 d D . . . .
C11S C 0.9671(4) 0.6346(4) 0.7698(4) 0.0440(13) Uani 1 1 d . . . . .
H11B H 1.023183 0.608823 0.761735 0.053 Uiso 1 1 calc R U . . .
H11C H 0.966190 0.622712 0.829121 0.053 Uiso 1 1 calc R U . . .
C12S C 0.9752(8) 0.7164(5) 0.7593(6) 0.079(3) Uani 1 1 d . . . . .
H12C H 0.962851 0.742748 0.807721 0.094 Uiso 1 1 calc R U . . .
H12D H 1.041878 0.729328 0.760752 0.094 Uiso 1 1 calc R U . . .
C13S C 0.9000(7) 0.7359(4) 0.6731(7) 0.075(2) Uani 1 1 d . . . . .
H13C H 0.852796 0.771572 0.681460 0.090 Uiso 1 1 calc R U . . .
H13D H 0.931829 0.758418 0.634595 0.090 Uiso 1 1 calc R U . . .
C14S C 0.8484(5) 0.6689(3) 0.6325(4) 0.0454(13) Uani 1 1 d . . . . .
H14C H 0.776169 0.676896 0.609131 0.054 Uiso 1 1 calc R U . . .
H14D H 0.868947 0.653284 0.583207 0.054 Uiso 1 1 calc R U . . .
C15S C 0.8290(5) 0.5372(3) 0.9155(3) 0.0450(13) Uani 1 1 d D . . . .
H15B H 0.880584 0.500567 0.919213 0.054 Uiso 0.62(2) 1 calc R U P A 1
H15C H 0.774347 0.512243 0.927065 0.054 Uiso 0.62(2) 1 calc R U P A 1
H15D H 0.898572 0.521658 0.931694 0.054 Uiso 0.38(2) 1 calc R U P A 2
H15E H 0.788516 0.493953 0.916995 0.054 Uiso 0.38(2) 1 calc R U P A 2
C16X C 0.8698(12) 0.5959(6) 0.9799(7) 0.058(3) Uani 0.62(2) 1 d D . P A 1
H16C H 0.942732 0.595985 1.000661 0.069 Uiso 0.62(2) 1 calc R U P A 1
H16D H 0.849401 0.589767 1.031573 0.069 Uiso 0.62(2) 1 calc R U P A 1
C16Y C 0.820(2) 0.5949(8) 0.9760(12) 0.058(3) Uani 0.38(2) 1 d D . P A 2
H16E H 0.873395 0.590987 1.034574 0.069 Uiso 0.38(2) 1 calc R U P A 2
H16F H 0.755486 0.591371 0.984057 0.069 Uiso 0.38(2) 1 calc R U P A 2
C17S C 0.8275(6) 0.6674(4) 0.9302(5) 0.0578(17) Uani 1 1 d D . . . .
H17B H 0.787744 0.693590 0.959337 0.069 Uiso 0.62(2) 1 calc R U P A 1
H17C H 0.881321 0.700016 0.928828 0.069 Uiso 0.62(2) 1 calc R U P A 1
H17D H 0.799257 0.709285 0.951908 0.069 Uiso 0.38(2) 1 calc R U P A 2
H17E H 0.896009 0.678635 0.935454 0.069 Uiso 0.38(2) 1 calc R U P A 2
C18S C 0.7649(5) 0.6450(3) 0.8395(4) 0.0416(12) Uani 1 1 d . . . . .
H18A H 0.694213 0.647192 0.831927 0.050 Uiso 1 1 calc R U . . .
H18B H 0.776168 0.677533 0.795208 0.050 Uiso 1 1 calc R U . . .
C21X C -0.1874(12) 0.3525(10) 0.1952(15) 0.092(3) Uani 0.629(12) 1 d D . P B 1
H21A H -0.185632 0.338829 0.254859 0.110 Uiso 0.629(12) 1 calc R U P B 1
H21B H -0.194383 0.307294 0.159816 0.110 Uiso 0.629(12) 1 calc R U P B 1
C22X C -0.0968(13) 0.3904(9) 0.2019(14) 0.092(3) Uani 0.629(12) 1 d D . P B 1
H22A H -0.055533 0.398486 0.264879 0.110 Uiso 0.629(12) 1 calc R U P B 1
H22B H -0.058581 0.360718 0.174404 0.110 Uiso 0.629(12) 1 calc R U P B 1
C23X C -0.1233(14) 0.4599(11) 0.1567(16) 0.092(3) Uani 0.629(12) 1 d D . P B 1
H23B H -0.101296 0.500721 0.199555 0.110 Uiso 0.629(12) 1 calc R U P B 1
H23C H -0.091503 0.465277 0.112313 0.110 Uiso 0.629(12) 1 calc R U P B 1
C21Y C -0.251(2) 0.3295(12) 0.135(2) 0.092(3) Uani 0.371(12) 1 d D . P B 2
H21C H -0.244102 0.297561 0.186387 0.110 Uiso 0.371(12) 1 calc R U P B 2
H21D H -0.298106 0.307355 0.080239 0.110 Uiso 0.371(12) 1 calc R U P B 2
C22Y C -0.156(2) 0.3479(14) 0.128(3) 0.092(3) Uani 0.371(12) 1 d D . P B 2
H22C H -0.102822 0.327614 0.180006 0.110 Uiso 0.371(12) 1 calc R U P B 2
H22D H -0.152250 0.323339 0.074712 0.110 Uiso 0.371(12) 1 calc R U P B 2
C23Y C -0.138(2) 0.4237(15) 0.122(3) 0.092(3) Uani 0.371(12) 1 d D . P B 2
H23D H -0.120564 0.433678 0.069692 0.110 Uiso 0.371(12) 1 calc R U P B 2
H23E H -0.083583 0.440110 0.175633 0.110 Uiso 0.371(12) 1 calc R U P B 2
C24S C -0.2274(10) 0.4611(8) 0.1146(10) 0.107(4) Uani 1 1 d . . . . .
H24B H -0.244410 0.453039 0.050373 0.128 Uiso 0.629(12) 1 calc R U P B 1
H24C H -0.251864 0.510295 0.122321 0.128 Uiso 0.629(12) 1 calc R U P B 1
H24D H -0.266190 0.473991 0.052338 0.128 Uiso 0.371(12) 1 calc R U P B 2
H24E H -0.213681 0.506126 0.151107 0.128 Uiso 0.371(12) 1 calc R U P B 2


_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 O2 1.999(3) . ?
Ni O4 2.006(3) . ?
Ni O3 2.006(3) . ?
Ni O1 2.015(3) . ?
Ni O12S 2.121(4) . ?
Ni O11S 2.180(3) . ?
O1 N1 1.399(4) . ?
O2 C18 1.235(5) . ?
O3 N3 1.389(5) . ?
O4 C58 1.251(6) . ?
N1 C1 1.502(6) . ?
N1 C17 1.519(6) . ?
N1 C11 1.565(5) . ?
N2 C18 1.332(5) . ?
N2 C21 1.438(5) . ?
N3 C4 1.508(6) . ?
N3 C57 1.523(5) . ?
N3 C51 1.560(5) . ?
N4 C58 1.329(6) . ?
N4 C61 1.443(6) . ?
C1 C2 1.532(6) . ?
C2 C3 1.520(6) . ?
C3 C4 1.530(6) . ?
C11 C12 1.516(6) . ?
C11 C15 1.552(6) . ?
C12 C13 1.516(9) . ?
C13 C14 1.472(11) . ?
C14 C15 1.534(8) . ?
C15 C16 1.527(7) . ?
C16 C17 1.517(6) . ?
C17 C18 1.516(6) . ?
C21 C22 1.401(7) . ?
C21 C26 1.409(6) . ?
C22 C23 1.401(6) . ?
C22 C31 1.508(7) . ?
C23 C24 1.379(8) . ?
C24 C25 1.390(8) . ?
C25 C26 1.411(6) . ?
C26 C41 1.510(7) . ?
C31 C32 1.517(7) . ?
C31 C36 1.525(7) . ?
C32 C33 1.538(9) . ?
C33 C34 1.509(8) . ?
C34 C35 1.501(8) . ?
C35 C36 1.516(8) . ?
C41 C46 1.521(7) . ?
C41 C42 1.542(7) . ?
C42 C43 1.529(8) . ?
C43 C44 1.512(9) . ?
C44 C45 1.537(9) . ?
C45 C46 1.518(8) . ?
C51 C52 1.523(6) . ?
C51 C55 1.547(7) . ?
C52 C53 1.529(8) . ?
C53 C54 1.535(8) . ?
C54 C55 1.525(8) . ?
C55 C56 1.535(7) . ?
C56 C57 1.531(6) . ?
C57 C58 1.512(6) . ?
C61 C66 1.397(7) . ?
C61 C62 1.408(7) . ?
C62 C63 1.387(8) . ?
C62 C71 1.513(8) . ?
C63 C64 1.394(10) . ?
C64 C65 1.364(10) . ?
C65 C66 1.407(8) . ?
C66 C81 1.514(8) . ?
C71 C72 1.527(7) . ?
C71 C76 1.540(8) . ?
C72 C73 1.537(9) . ?
C73 C74 1.529(9) . ?
C74 C75 1.520(9) . ?
C75 C76 1.537(8) . ?
C81 C86 1.516(8) . ?
C81 C82 1.543(8) . ?
C82 C83 1.513(12) . ?
C83 C84 1.492(14) . ?
C84 C85 1.503(13) . ?
C85 C86 1.521(10) . ?
S1S O1S 1.428(5) . ?
S1S O2S 1.438(6) . ?
S1S N1S 1.541(5) . ?
S1S C1S 1.825(8) . ?
S2S O3S 1.423(5) . ?
S2S O4S 1.438(7) . ?
S2S N1S 1.624(5) . ?
S2S C2S 1.813(7) . ?
S3S O7S 1.390(5) . ?
S3S O6S 1.413(6) . ?
S3S N2S 1.592(7) . ?
S3S C3S 1.830(8) . ?
S4S O8S 1.375(7) . ?
S4S O9S 1.424(8) . ?
S4S N2S 1.591(8) . ?
S4S C4S 1.871(15) . ?
F1S C1S 1.318(10) . ?
F2S C1S 1.311(11) . ?
F3S C1S 1.306(7) . ?
F4S C2S 1.339(11) . ?
F5S C2S 1.333(9) . ?
F6S C2S 1.310(9) . ?
F7S C3S 1.313(12) . ?
F8S C3S 1.277(10) . ?
F9S C3S 1.289(8) . ?
F10S C4S 1.361(17) . ?
F11S C4S 1.317(13) . ?
F12S C4S 1.277(17) . ?
O11S C11S 1.446(6) . ?
O11S C14S 1.447(7) . ?
O12S C15S 1.441(6) . ?
O12S C18S 1.443(6) . ?
O13S C24S 1.471(17) . ?
O13S C21Y 1.49(3) . ?
O13S C21X 1.60(2) . ?
C11S C12S 1.513(11) . ?
C12S C13S 1.473(13) . ?
C13S C14S 1.463(10) . ?
C15S C16X 1.465(11) . ?
C15S C16Y 1.480(17) . ?
C16X C17S 1.542(12) . ?
C16Y C17S 1.542(17) . ?
C17S C18S 1.480(9) . ?
C21X C22X 1.456(19) . ?
C22X C23X 1.447(18) . ?
C23X C24S 1.42(2) . ?
C21Y C22Y 1.47(2) . ?
C22Y C23Y 1.42(2) . ?
C23Y C24S 1.43(3) . ?

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
O2 Ni O4 173.89(15) . . ?
O2 Ni O3 91.59(13) . . ?
O4 Ni O3 91.49(13) . . ?
O2 Ni O1 90.75(12) . . ?
O4 Ni O1 93.79(13) . . ?
O3 Ni O1 101.63(13) . . ?
O2 Ni O12S 91.76(14) . . ?
O4 Ni O12S 84.43(14) . . ?
O3 Ni O12S 170.90(15) . . ?
O1 Ni O12S 86.79(14) . . ?
O2 Ni O11S 84.47(13) . . ?
O4 Ni O11S 90.29(14) . . ?
O3 Ni O11S 89.21(13) . . ?
O1 Ni O11S 168.30(14) . . ?
O12S Ni O11S 82.70(14) . . ?
N1 O1 Ni 120.4(2) . . ?
C18 O2 Ni 128.9(3) . . ?
N3 O3 Ni 121.1(2) . . ?
C58 O4 Ni 127.7(3) . . ?
O1 N1 C1 110.5(3) . . ?
O1 N1 C17 113.2(3) . . ?
C1 N1 C17 110.3(3) . . ?
O1 N1 C11 109.1(3) . . ?
C1 N1 C11 113.2(3) . . ?
C17 N1 C11 100.2(3) . . ?
C18 N2 C21 119.5(3) . . ?
O3 N3 C4 111.4(3) . . ?
O3 N3 C57 112.5(3) . . ?
C4 N3 C57 109.7(3) . . ?
O3 N3 C51 109.2(3) . . ?
C4 N3 C51 114.2(4) . . ?
C57 N3 C51 99.5(3) . . ?
C58 N4 C61 122.3(4) . . ?
N1 C1 C2 114.0(4) . . ?
C3 C2 C1 116.3(4) . . ?
C2 C3 C4 115.8(4) . . ?
N3 C4 C3 115.2(4) . . ?
C12 C11 C15 105.7(4) . . ?
C12 C11 N1 115.3(4) . . ?
C15 C11 N1 105.4(3) . . ?
C11 C12 C13 105.7(4) . . ?
C14 C13 C12 105.3(6) . . ?
C13 C14 C15 105.4(5) . . ?
C16 C15 C14 116.2(5) . . ?
C16 C15 C11 105.2(4) . . ?
C14 C15 C11 105.6(4) . . ?
C17 C16 C15 101.5(4) . . ?
C18 C17 C16 117.8(4) . . ?
C18 C17 N1 114.4(3) . . ?
C16 C17 N1 102.6(3) . . ?
O2 C18 N2 120.4(4) . . ?
O2 C18 C17 124.7(4) . . ?
N2 C18 C17 114.9(3) . . ?
C22 C21 C26 122.9(4) . . ?
C22 C21 N2 118.7(4) . . ?
C26 C21 N2 118.3(4) . . ?
C21 C22 C23 117.5(4) . . ?
C21 C22 C31 122.3(4) . . ?
C23 C22 C31 120.1(4) . . ?
C24 C23 C22 120.9(5) . . ?
C23 C24 C25 121.0(4) . . ?
C24 C25 C26 120.4(5) . . ?
C21 C26 C25 117.1(4) . . ?
C21 C26 C41 120.9(4) . . ?
C25 C26 C41 121.9(4) . . ?
C22 C31 C32 113.7(4) . . ?
C22 C31 C36 111.5(4) . . ?
C32 C31 C36 109.9(5) . . ?
C31 C32 C33 111.7(5) . . ?
C34 C33 C32 111.6(6) . . ?
C35 C34 C33 111.1(5) . . ?
C34 C35 C36 111.9(5) . . ?
C35 C36 C31 112.3(5) . . ?
C26 C41 C46 115.5(4) . . ?
C26 C41 C42 110.9(4) . . ?
C46 C41 C42 109.4(4) . . ?
C43 C42 C41 110.6(5) . . ?
C44 C43 C42 112.2(5) . . ?
C43 C44 C45 111.1(5) . . ?
C46 C45 C44 112.4(5) . . ?
C45 C46 C41 110.9(5) . . ?
C52 C51 C55 106.7(4) . . ?
C52 C51 N3 115.2(4) . . ?
C55 C51 N3 103.7(4) . . ?
C51 C52 C53 104.6(4) . . ?
C52 C53 C54 102.6(4) . . ?
C55 C54 C53 102.7(5) . . ?
C54 C55 C56 116.8(5) . . ?
C54 C55 C51 104.8(4) . . ?
C56 C55 C51 106.9(4) . . ?
C57 C56 C55 102.3(4) . . ?
C58 C57 N3 114.8(3) . . ?
C58 C57 C56 116.5(4) . . ?
N3 C57 C56 102.9(3) . . ?
O4 C58 N4 121.3(4) . . ?
O4 C58 C57 124.1(4) . . ?
N4 C58 C57 114.6(4) . . ?
C66 C61 C62 123.3(4) . . ?
C66 C61 N4 119.0(4) . . ?
C62 C61 N4 117.6(4) . . ?
C63 C62 C61 117.3(5) . . ?
C63 C62 C71 122.2(5) . . ?
C61 C62 C71 120.4(4) . . ?
C62 C63 C64 120.6(6) . . ?
C65 C64 C63 120.6(5) . . ?
C64 C65 C66 121.7(5) . . ?
C61 C66 C65 116.3(5) . . ?
C61 C66 C81 122.4(4) . . ?
C65 C66 C81 121.2(5) . . ?
C62 C71 C72 115.1(5) . . ?
C62 C71 C76 110.7(4) . . ?
C72 C71 C76 109.9(5) . . ?
C71 C72 C73 110.7(5) . . ?
C74 C73 C72 111.7(5) . . ?
C75 C74 C73 110.0(5) . . ?
C74 C75 C76 111.2(6) . . ?
C75 C76 C71 113.1(5) . . ?
C66 C81 C86 112.2(5) . . ?
C66 C81 C82 111.9(5) . . ?
C86 C81 C82 109.3(5) . . ?
C83 C82 C81 110.9(6) . . ?
C84 C83 C82 114.1(7) . . ?
C83 C84 C85 111.3(6) . . ?
C84 C85 C86 111.0(7) . . ?
C81 C86 C85 111.9(6) . . ?
O1S S1S O2S 117.7(4) . . ?
O1S S1S N1S 116.6(3) . . ?
O2S S1S N1S 109.0(3) . . ?
O1S S1S C1S 105.1(3) . . ?
O2S S1S C1S 102.6(4) . . ?
N1S S1S C1S 103.7(3) . . ?
O3S S2S O4S 120.0(4) . . ?
O3S S2S N1S 111.9(3) . . ?
O4S S2S N1S 116.4(3) . . ?
O3S S2S C2S 103.8(3) . . ?
O4S S2S C2S 103.0(5) . . ?
N1S S2S C2S 97.5(3) . . ?
O7S S3S O6S 122.1(4) . . ?
O7S S3S N2S 117.3(4) . . ?
O6S S3S N2S 105.1(4) . . ?
O7S S3S C3S 104.1(4) . . ?
O6S S3S C3S 103.4(4) . . ?
N2S S3S C3S 102.2(4) . . ?
O8S S4S O9S 117.6(6) . . ?
O8S S4S N2S 120.6(4) . . ?
O9S S4S N2S 108.9(4) . . ?
O8S S4S C4S 105.2(6) . . ?
O9S S4S C4S 101.8(7) . . ?
N2S S4S C4S 98.9(5) . . ?
S1S N1S S2S 117.6(3) . . ?
S4S N2S S3S 124.6(4) . . ?
F3S C1S F2S 107.7(8) . . ?
F3S C1S F1S 107.8(6) . . ?
F2S C1S F1S 107.2(8) . . ?
F3S C1S S1S 111.5(5) . . ?
F2S C1S S1S 112.2(5) . . ?
F1S C1S S1S 110.2(6) . . ?
F6S C2S F5S 107.5(7) . . ?
F6S C2S F4S 110.8(7) . . ?
F5S C2S F4S 108.5(7) . . ?
F6S C2S S2S 108.3(5) . . ?
F5S C2S S2S 111.2(6) . . ?
F4S C2S S2S 110.5(6) . . ?
F8S C3S F9S 110.7(8) . . ?
F8S C3S F7S 103.9(8) . . ?
F9S C3S F7S 104.0(8) . . ?
F8S C3S S3S 112.2(6) . . ?
F9S C3S S3S 113.7(5) . . ?
F7S C3S S3S 111.6(6) . . ?
F12S C4S F11S 110.6(11) . . ?
F12S C4S F10S 108.2(15) . . ?
F11S C4S F10S 109.9(12) . . ?
F12S C4S S4S 112.5(10) . . ?
F11S C4S S4S 108.4(12) . . ?
F10S C4S S4S 107.2(8) . . ?
C11S O11S C14S 109.0(4) . . ?
C11S O11S Ni 124.5(3) . . ?
C14S O11S Ni 126.3(3) . . ?
C15S O12S C18S 107.9(4) . . ?
C15S O12S Ni 125.7(3) . . ?
C18S O12S Ni 126.4(3) . . ?
C24S O13S C21Y 113.1(15) . . ?
C24S O13S C21X 98.8(11) . . ?
O11S C11S C12S 105.1(6) . . ?
C13S C12S C11S 106.5(6) . . ?
C14S C13S C12S 107.9(6) . . ?
O11S C14S C13S 106.4(5) . . ?
O12S C15S C16X 106.8(6) . . ?
O12S C15S C16Y 104.5(8) . . ?
C15S C16X C17S 105.4(7) . . ?
C15S C16Y C17S 104.7(13) . . ?
C18S C17S C16Y 96.6(9) . . ?
C18S C17S C16X 105.7(6) . . ?
O12S C18S C17S 106.0(5) . . ?
C22X C21X O13S 108.5(12) . . ?
C23X C22X C21X 108.1(14) . . ?
C24S C23X C22X 107.5(15) . . ?
C22Y C21Y O13S 96.0(17) . . ?
C23Y C22Y C21Y 115(2) . . ?
C22Y C23Y C24S 107(2) . . ?
C23X C24S O13S 113.7(12) . . ?
C23Y C24S O13S 101.6(15) . . ?

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
Ni O1 N1 C1 68.0(4) . . . . ?
Ni O1 N1 C17 -56.4(4) . . . . ?
Ni O1 N1 C11 -167.0(3) . . . . ?
Ni O3 N3 C4 68.6(4) . . . . ?
Ni O3 N3 C57 -55.0(4) . . . . ?
Ni O3 N3 C51 -164.4(3) . . . . ?
O1 N1 C1 C2 63.3(4) . . . . ?
C17 N1 C1 C2 -170.7(3) . . . . ?
C11 N1 C1 C2 -59.3(4) . . . . ?
N1 C1 C2 C3 -116.8(4) . . . . ?
C1 C2 C3 C4 76.5(6) . . . . ?
O3 N3 C4 C3 63.4(5) . . . . ?
C57 N3 C4 C3 -171.3(4) . . . . ?
C51 N3 C4 C3 -60.7(5) . . . . ?
C2 C3 C4 N3 -110.7(5) . . . . ?
O1 N1 C11 C12 -24.7(5) . . . . ?
C1 N1 C11 C12 98.8(5) . . . . ?
C17 N1 C11 C12 -143.7(4) . . . . ?
O1 N1 C11 C15 91.5(4) . . . . ?
C1 N1 C11 C15 -145.0(4) . . . . ?
C17 N1 C11 C15 -27.6(4) . . . . ?
C15 C11 C12 C13 -18.6(6) . . . . ?
N1 C11 C12 C13 97.4(5) . . . . ?
C11 C12 C13 C14 33.7(6) . . . . ?
C12 C13 C14 C15 -35.0(7) . . . . ?
C13 C14 C15 C16 -93.2(6) . . . . ?
C13 C14 C15 C11 23.0(7) . . . . ?
C12 C11 C15 C16 121.2(4) . . . . ?
N1 C11 C15 C16 -1.4(5) . . . . ?
C12 C11 C15 C14 -2.3(6) . . . . ?
N1 C11 C15 C14 -124.9(5) . . . . ?
C14 C15 C16 C17 146.4(4) . . . . ?
C11 C15 C16 C17 30.0(5) . . . . ?
C15 C16 C17 C18 -175.5(4) . . . . ?
C15 C16 C17 N1 -48.9(4) . . . . ?
O1 N1 C17 C18 59.9(4) . . . . ?
C1 N1 C17 C18 -64.6(4) . . . . ?
C11 N1 C17 C18 175.9(3) . . . . ?
O1 N1 C17 C16 -68.9(4) . . . . ?
C1 N1 C17 C16 166.6(3) . . . . ?
C11 N1 C17 C16 47.1(4) . . . . ?
Ni O2 C18 N2 168.6(3) . . . . ?
Ni O2 C18 C17 -10.2(6) . . . . ?
C21 N2 C18 O2 1.4(6) . . . . ?
C21 N2 C18 C17 -179.7(4) . . . . ?
C16 C17 C18 O2 94.7(5) . . . . ?
N1 C17 C18 O2 -26.0(6) . . . . ?
C16 C17 C18 N2 -84.1(5) . . . . ?
N1 C17 C18 N2 155.2(3) . . . . ?
C18 N2 C21 C22 80.0(5) . . . . ?
C18 N2 C21 C26 -96.2(5) . . . . ?
C26 C21 C22 C23 3.1(6) . . . . ?
N2 C21 C22 C23 -172.9(4) . . . . ?
C26 C21 C22 C31 -175.1(4) . . . . ?
N2 C21 C22 C31 9.0(6) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C31 C22 C23 C24 177.6(4) . . . . ?
C22 C23 C24 C25 -2.2(7) . . . . ?
C23 C24 C25 C26 2.5(7) . . . . ?
C22 C21 C26 C25 -2.8(6) . . . . ?
N2 C21 C26 C25 173.2(4) . . . . ?
C22 C21 C26 C41 174.7(4) . . . . ?
N2 C21 C26 C41 -9.3(6) . . . . ?
C24 C25 C26 C21 0.0(6) . . . . ?
C24 C25 C26 C41 -177.5(4) . . . . ?
C21 C22 C31 C32 -125.1(5) . . . . ?
C23 C22 C31 C32 56.8(6) . . . . ?
C21 C22 C31 C36 110.1(5) . . . . ?
C23 C22 C31 C36 -68.0(6) . . . . ?
C22 C31 C32 C33 -180.0(5) . . . . ?
C36 C31 C32 C33 -54.3(7) . . . . ?
C31 C32 C33 C34 55.3(8) . . . . ?
C32 C33 C34 C35 -54.8(8) . . . . ?
C33 C34 C35 C36 55.1(8) . . . . ?
C34 C35 C36 C31 -55.6(8) . . . . ?
C22 C31 C36 C35 -178.4(5) . . . . ?
C32 C31 C36 C35 54.7(7) . . . . ?
C21 C26 C41 C46 155.8(4) . . . . ?
C25 C26 C41 C46 -26.8(6) . . . . ?
C21 C26 C41 C42 -79.0(5) . . . . ?
C25 C26 C41 C42 98.4(5) . . . . ?
C26 C41 C42 C43 173.2(4) . . . . ?
C46 C41 C42 C43 -58.3(6) . . . . ?
C41 C42 C43 C44 56.4(7) . . . . ?
C42 C43 C44 C45 -52.7(7) . . . . ?
C43 C44 C45 C46 52.5(7) . . . . ?
C44 C45 C46 C41 -55.8(7) . . . . ?
C26 C41 C46 C45 -175.9(4) . . . . ?
C42 C41 C46 C45 58.1(6) . . . . ?
O3 N3 C51 C52 -36.5(5) . . . . ?
C4 N3 C51 C52 88.8(5) . . . . ?
C57 N3 C51 C52 -154.5(4) . . . . ?
O3 N3 C51 C55 79.7(4) . . . . ?
C4 N3 C51 C55 -154.9(4) . . . . ?
C57 N3 C51 C55 -38.2(4) . . . . ?
C55 C51 C52 C53 16.0(5) . . . . ?
N3 C51 C52 C53 130.5(5) . . . . ?
C51 C52 C53 C54 -36.6(6) . . . . ?
C52 C53 C54 C55 43.4(5) . . . . ?
C53 C54 C55 C56 -151.4(4) . . . . ?
C53 C54 C55 C51 -33.4(5) . . . . ?
C52 C51 C55 C54 10.9(5) . . . . ?
N3 C51 C55 C54 -111.2(4) . . . . ?
C52 C51 C55 C56 135.5(4) . . . . ?
N3 C51 C55 C56 13.3(5) . . . . ?
C54 C55 C56 C57 133.7(4) . . . . ?
C51 C55 C56 C57 16.9(5) . . . . ?
O3 N3 C57 C58 62.0(5) . . . . ?
C4 N3 C57 C58 -62.6(5) . . . . ?
C51 N3 C57 C58 177.4(4) . . . . ?
O3 N3 C57 C56 -65.5(4) . . . . ?
C4 N3 C57 C56 169.9(4) . . . . ?
C51 N3 C57 C56 49.9(4) . . . . ?
C55 C56 C57 C58 -168.3(4) . . . . ?
C55 C56 C57 N3 -41.9(4) . . . . ?
Ni O4 C58 N4 173.1(3) . . . . ?
Ni O4 C58 C57 -7.0(7) . . . . ?
C61 N4 C58 O4 5.2(7) . . . . ?
C61 N4 C58 C57 -174.8(4) . . . . ?
N3 C57 C58 O4 -30.4(6) . . . . ?
C56 C57 C58 O4 89.9(5) . . . . ?
N3 C57 C58 N4 149.6(4) . . . . ?
C56 C57 C58 N4 -90.2(5) . . . . ?
C58 N4 C61 C66 -106.4(5) . . . . ?
C58 N4 C61 C62 74.9(6) . . . . ?
C66 C61 C62 C63 2.1(7) . . . . ?
N4 C61 C62 C63 -179.2(5) . . . . ?
C66 C61 C62 C71 -175.7(5) . . . . ?
N4 C61 C62 C71 3.0(7) . . . . ?
C61 C62 C63 C64 -2.2(8) . . . . ?
C71 C62 C63 C64 175.6(6) . . . . ?
C62 C63 C64 C65 0.5(10) . . . . ?
C63 C64 C65 C66 1.4(10) . . . . ?
C62 C61 C66 C65 -0.4(7) . . . . ?
N4 C61 C66 C65 -179.0(4) . . . . ?
C62 C61 C66 C81 179.2(5) . . . . ?
N4 C61 C66 C81 0.6(7) . . . . ?
C64 C65 C66 C61 -1.4(9) . . . . ?
C64 C65 C66 C81 179.0(6) . . . . ?
C63 C62 C71 C72 22.5(7) . . . . ?
C61 C62 C71 C72 -159.8(5) . . . . ?
C63 C62 C71 C76 -103.0(6) . . . . ?
C61 C62 C71 C76 74.8(6) . . . . ?
C62 C71 C72 C73 179.2(5) . . . . ?
C76 C71 C72 C73 -55.0(6) . . . . ?
C71 C72 C73 C74 58.4(7) . . . . ?
C72 C73 C74 C75 -57.9(7) . . . . ?
C73 C74 C75 C76 55.1(7) . . . . ?
C74 C75 C76 C71 -54.3(7) . . . . ?
C62 C71 C76 C75 -177.9(5) . . . . ?
C72 C71 C76 C75 53.8(6) . . . . ?
C61 C66 C81 C86 127.2(5) . . . . ?
C65 C66 C81 C86 -53.3(7) . . . . ?
C61 C66 C81 C82 -109.5(6) . . . . ?
C65 C66 C81 C82 70.1(7) . . . . ?
C66 C81 C82 C83 -178.9(6) . . . . ?
C86 C81 C82 C83 -53.9(8) . . . . ?
C81 C82 C83 C84 53.2(10) . . . . ?
C82 C83 C84 C85 -53.1(11) . . . . ?
C83 C84 C85 C86 54.0(10) . . . . ?
C66 C81 C86 C85 -178.1(5) . . . . ?
C82 C81 C86 C85 57.1(7) . . . . ?
C84 C85 C86 C81 -57.7(8) . . . . ?
O1S S1S N1S S2S -14.8(5) . . . . ?
O2S S1S N1S S2S -151.1(4) . . . . ?
C1S S1S N1S S2S 100.1(4) . . . . ?
O3S S2S N1S S1S 80.2(4) . . . . ?
O4S S2S N1S S1S -63.0(5) . . . . ?
C2S S2S N1S S1S -171.6(4) . . . . ?
O8S S4S N2S S3S 15.7(9) . . . . ?
O9S S4S N2S S3S 156.2(7) . . . . ?
C4S S4S N2S S3S -98.0(7) . . . . ?
O7S S3S N2S S4S 26.1(8) . . . . ?
O6S S3S N2S S4S 165.4(5) . . . . ?
C3S S3S N2S S4S -87.0(6) . . . . ?
O1S S1S C1S F3S -176.6(6) . . . . ?
O2S S1S C1S F3S -53.0(7) . . . . ?
N1S S1S C1S F3S 60.5(7) . . . . ?
O1S S1S C1S F2S 62.5(7) . . . . ?
O2S S1S C1S F2S -173.9(6) . . . . ?
N1S S1S C1S F2S -60.4(7) . . . . ?
O1S S1S C1S F1S -56.9(7) . . . . ?
O2S S1S C1S F1S 66.8(7) . . . . ?
N1S S1S C1S F1S -179.7(6) . . . . ?
O3S S2S C2S F6S -61.9(7) . . . . ?
O4S S2S C2S F6S 63.9(7) . . . . ?
N1S S2S C2S F6S -176.7(6) . . . . ?
O3S S2S C2S F5S -179.8(6) . . . . ?
O4S S2S C2S F5S -54.0(7) . . . . ?
N1S S2S C2S F5S 65.3(6) . . . . ?
O3S S2S C2S F4S 59.6(6) . . . . ?
O4S S2S C2S F4S -174.5(5) . . . . ?
N1S S2S C2S F4S -55.2(5) . . . . ?
O7S S3S C3S F8S 64.4(8) . . . . ?
O6S S3S C3S F8S -64.1(7) . . . . ?
N2S S3S C3S F8S -173.0(7) . . . . ?
O7S S3S C3S F9S -169.0(7) . . . . ?
O6S S3S C3S F9S 62.5(8) . . . . ?
N2S S3S C3S F9S -46.5(8) . . . . ?
O7S S3S C3S F7S -51.8(8) . . . . ?
O6S S3S C3S F7S 179.7(7) . . . . ?
N2S S3S C3S F7S 70.8(7) . . . . ?
O8S S4S C4S F12S -174.6(10) . . . . ?
O9S S4S C4S F12S 62.2(11) . . . . ?
N2S S4S C4S F12S -49.3(11) . . . . ?
O8S S4S C4S F11S 62.8(11) . . . . ?
O9S S4S C4S F11S -60.4(11) . . . . ?
N2S S4S C4S F11S -171.9(10) . . . . ?
O8S S4S C4S F10S -55.8(11) . . . . ?
O9S S4S C4S F10S -179.0(10) . . . . ?
N2S S4S C4S F10S 69.4(10) . . . . ?
C14S O11S C11S C12S 22.0(8) . . . . ?
Ni O11S C11S C12S -152.8(6) . . . . ?
O11S C11S C12S C13S -13.1(10) . . . . ?
C11S C12S C13S C14S -0.2(12) . . . . ?
C11S O11S C14S C13S -22.5(8) . . . . ?
Ni O11S C14S C13S 152.2(5) . . . . ?
C12S C13S C14S O11S 13.5(10) . . . . ?
C18S O12S C15S C16X -28.7(10) . . . . ?
Ni O12S C15S C16X 150.8(8) . . . . ?
C18S O12S C15S C16Y 0.1(12) . . . . ?
Ni O12S C15S C16Y 179.6(11) . . . . ?
O12S C15S C16X C17S 17.2(13) . . . . ?
O12S C15S C16Y C17S -27.0(16) . . . . ?
C15S C16Y C17S C18S 41.9(15) . . . . ?
C15S C16X C17S C18S -0.3(14) . . . . ?
C15S O12S C18S C17S 28.2(7) . . . . ?
Ni O12S C18S C17S -151.3(5) . . . . ?
C16Y C17S C18S O12S -42.1(12) . . . . ?
C16X C17S C18S O12S -16.7(10) . . . . ?
C24S O13S C21X C22X 14(2) . . . . ?
O13S C21X C22X C23X -5(3) . . . . ?
C21X C22X C23X C24S -6(3) . . . . ?
C24S O13S C21Y C22Y 23(3) . . . . ?
O13S C21Y C22Y C23Y -9(4) . . . . ?
C21Y C22Y C23Y C24S -7(5) . . . . ?
C22X C23X C24S O13S 17(2) . . . . ?
C22Y C23Y C24S O13S 20(3) . . . . ?
C21X O13S C24S C23X -19(2) . . . . ?
C21Y O13S C24S C23Y -28(3) . . . . ?

_refine_diff_density_max         2.562
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.083


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, Hexane'
