# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_NiBr2_L3
_database_code_depnum_ccdc_archive 'CCDC 2204661'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H108 N12 Ni3 O6 Si6, Br6, 13(H2O)'
_chemical_formula_sum            'C78 H134 Br6 N12 Ni3 O19 Si6'
_chemical_formula_weight         2368.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'

_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+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   23.0816(4)
_cell_length_b                   23.0816(4)
_cell_length_c                   39.4683(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21027.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9759
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.95

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             9728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.161
_exptl_absorpt_coefficient_mu    2.945
_shelx_estimated_absorpt_T_min   0.431
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4583
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ius Microfocus'
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129401
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.412
_diffrn_reflns_theta_max         28.024
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12731
_reflns_number_gt                10707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+28.2121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.028(11)
_chemical_absolute_configuration .
_refine_ls_number_reflns         12731
_refine_ls_number_parameters     533
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.42467(2) 0.57451(3) 0.76789(2) 0.03224(13) Uani 1 1 d . . . . .
Br2 Br 0.57719(3) 0.42281(3) 1.000000 0.0401(3) Uani 0.901(4) 2 d S T P . .
Br3 Br 0.81496(6) 0.69580(6) 0.67858(3) 0.0486(5) Uani 0.507(4) 1 d . . P . .
Br4 Br 0.71234(12) 0.77408(11) 0.65574(6) 0.0707(10) Uani 0.363(4) 1 d . . P .
.
Br5 Br 0.83674(17) 0.66326(17) 0.750000 0.093(2) Uani 0.330(6) 2 d S T P . .
Br6 Br 0.38297(11) 0.15682(10) 0.79647(10) 0.1188(14) Uani 0.522(5) 1 d . . P .
.
Ni1 Ni 0.500000 0.500000 0.66192(2) 0.0298(2) Uani 1 2 d S T P . .
Ni2 Ni 0.61125(3) 0.61254(3) 0.82184(2) 0.02344(13) Uani 1 1 d . . . . .
Si1 Si 0.62542(6) 0.37594(7) 0.87204(4) 0.0316(3) Uani 1 1 d . . . . .
Si2 Si 0.73634(7) 0.49090(7) 0.71418(4) 0.0310(3) Uani 1 1 d . . . . .
Si3 Si 0.49214(9) 0.73878(8) 0.71549(5) 0.0419(4) Uani 1 1 d . . . . .
O1 O 0.66698(19) 0.6646(2) 0.85093(10) 0.0402(9) Uani 1 1 d . . . . .
O2 O 0.55613(16) 0.55790(18) 0.79393(9) 0.0317(7) Uani 1 1 d . . . . .
O3 O 0.500000 0.500000 0.71480(12) 0.0333(11) Uani 1 2 d S T P . .
O4 O 0.500000 0.500000 0.60923(14) 0.0477(15) Uani 1 2 d S T P . .
N1 N 0.4656(2) 0.5849(2) 0.66255(12) 0.0342(10) Uani 1 1 d . . . . .
N2 N 0.6151(2) 0.6668(2) 0.77907(11) 0.0317(10) Uani 1 1 d . . . . .
N3 N 0.5853(2) 0.5335(2) 0.66348(11) 0.0332(10) Uani 1 1 d . . . . .
N4 N 0.68295(18) 0.5660(2) 0.80419(11) 0.0272(9) Uani 1 1 d . . . . .
N5 N 0.60273(19) 0.5528(2) 0.86197(11) 0.0275(9) Uani 1 1 d . . . . .
N6 N 0.4595(2) 0.3391(2) 0.83940(11) 0.0292(9) Uani 1 1 d . . . . .
C1 C 0.4239(3) 0.5997(3) 0.64045(16) 0.0435(15) Uani 1 1 d . . . . .
H1 H 0.410774 0.571737 0.624567 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3998(3) 0.6538(3) 0.64010(19) 0.0518(17) Uani 1 1 d . . . . .
H2 H 0.369323 0.662618 0.624787 0.062 Uiso 1 1 calc R U . . .
C3 C 0.4199(3) 0.6951(3) 0.6619(2) 0.0531(17) Uani 1 1 d . . . . .
H3 H 0.404117 0.733074 0.661228 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4635(3) 0.6821(3) 0.68535(15) 0.0367(13) Uani 1 1 d . . . . .
C5 C 0.4848(2) 0.6258(3) 0.68423(13) 0.0336(12) Uani 1 1 d . . . . .
H5 H 0.514653 0.615546 0.699664 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5034(5) 0.8062(4) 0.6903(3) 0.074(3) Uani 1 1 d . . . . .
H6A H 0.465782 0.822751 0.684198 0.111 Uiso 1 1 calc R U . . .
H6B H 0.525121 0.796909 0.669657 0.111 Uiso 1 1 calc R U . . .
H6C H 0.525350 0.834216 0.703835 0.111 Uiso 1 1 calc R U . . .
C7 C 0.4389(4) 0.7480(4) 0.7511(2) 0.066(2) Uani 1 1 d . . . . .
H7A H 0.438535 0.712309 0.764994 0.079 Uiso 1 1 calc R U . . .
H7B H 0.451741 0.780349 0.765729 0.079 Uiso 1 1 calc R U . . .
C8 C 0.6653(3) 0.6836(3) 0.76548(14) 0.0362(13) Uani 1 1 d . . . . .
H8 H 0.700391 0.674052 0.776793 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6681(3) 0.7143(3) 0.73576(18) 0.0486(16) Uani 1 1 d . . . . .
H9 H 0.704489 0.724966 0.726451 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6168(3) 0.7296(3) 0.71936(17) 0.0496(16) Uani 1 1 d . . . . .
H10 H 0.618242 0.750631 0.698691 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5636(3) 0.7141(3) 0.73320(15) 0.0368(12) Uani 1 1 d . . . . .
C12 C 0.5659(3) 0.6819(3) 0.76329(14) 0.0328(12) Uani 1 1 d . . . . .
H12 H 0.530319 0.670046 0.773168 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6005(3) 0.5803(3) 0.64541(15) 0.0396(14) Uani 1 1 d . . . . .
H13 H 0.573567 0.596170 0.629759 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6549(3) 0.6064(3) 0.64895(18) 0.0459(15) Uani 1 1 d . . . . .
H14 H 0.664134 0.640541 0.636596 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6947(3) 0.5821(3) 0.67051(16) 0.0379(13) Uani 1 1 d . . . . .
H15 H 0.731587 0.599774 0.673407 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6812(2) 0.5313(3) 0.68828(13) 0.0323(11) Uani 1 1 d . . . . .
C17 C 0.6249(2) 0.5104(3) 0.68379(13) 0.0299(11) Uani 1 1 d . . . . .
H17 H 0.614028 0.477014 0.696327 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8098(3) 0.5082(3) 0.69747(16) 0.0420(14) Uani 1 1 d . . . . .
H18A H 0.838256 0.481736 0.707467 0.063 Uiso 1 1 calc R U . . .
H18B H 0.819865 0.548221 0.703386 0.063 Uiso 1 1 calc R U . . .
H18C H 0.809981 0.503842 0.672775 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7189(3) 0.4115(3) 0.71237(17) 0.0418(14) Uani 1 1 d . . . . .
H19A H 0.676935 0.406358 0.716691 0.050 Uiso 1 1 calc R U . . .
H19B H 0.726878 0.397202 0.689183 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7526(4) 0.3742(3) 0.73756(19) 0.0525(17) Uani 1 1 d . . . . .
H20A H 0.744210 0.333186 0.733384 0.079 Uiso 1 1 calc R U . . .
H20B H 0.741044 0.384316 0.760708 0.079 Uiso 1 1 calc R U . . .
H20C H 0.794218 0.381154 0.734753 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6867(2) 0.5469(2) 0.77219(12) 0.0268(10) Uani 1 1 d . . . . .
H21 H 0.655370 0.554989 0.757328 0.032 Uiso 1 1 calc R U . . .
C22 C 0.7336(2) 0.5158(3) 0.75929(13) 0.0311(11) Uani 1 1 d . . . . .
C23 C 0.7787(2) 0.5044(3) 0.78215(15) 0.0383(13) Uani 1 1 d . . . . .
H23 H 0.812001 0.483534 0.774940 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7746(3) 0.5236(3) 0.81501(15) 0.0430(15) Uani 1 1 d . . . . .
H24 H 0.804768 0.515685 0.830741 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7266(2) 0.5545(3) 0.82493(13) 0.0338(12) Uani 1 1 d . . . . .
H25 H 0.724623 0.568059 0.847619 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5848(2) 0.5689(3) 0.89308(12) 0.0306(11) Uani 1 1 d . . . . .
H26 H 0.579755 0.608917 0.897771 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5734(3) 0.5290(3) 0.91843(14) 0.0385(13) Uani 1 1 d . . . . .
H27 H 0.559021 0.541355 0.939795 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5834(3) 0.4708(3) 0.91207(13) 0.0374(13) Uani 1 1 d . . . . .
H28 H 0.575851 0.442914 0.929237 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6046(2) 0.4527(2) 0.88057(13) 0.0303(11) Uani 1 1 d . . . . .
C30 C 0.6123(2) 0.4967(2) 0.85646(12) 0.0277(10) Uani 1 1 d . . . . .
H30 H 0.625364 0.485624 0.834568 0.033 Uiso 1 1 calc R U . . .
C31 C 0.6806(3) 0.3722(3) 0.83742(17) 0.0416(14) Uani 1 1 d . . . . .
H31A H 0.666861 0.395178 0.817831 0.050 Uiso 1 1 calc R U . . .
H31B H 0.717246 0.389653 0.845499 0.050 Uiso 1 1 calc R U . . .
C32 C 0.6533(3) 0.3442(3) 0.91242(16) 0.0474(15) Uani 1 1 d . . . . .
H32A H 0.665956 0.304253 0.908403 0.071 Uiso 1 1 calc R U . . .
H32B H 0.622489 0.344475 0.929488 0.071 Uiso 1 1 calc R U . . .
H32C H 0.686175 0.367233 0.920555 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5093(2) 0.3647(2) 0.84820(12) 0.0268(10) Uani 1 1 d . . . . .
H33 H 0.511121 0.405773 0.847017 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5586(2) 0.3353(3) 0.85898(14) 0.0311(11) Uani 1 1 d . . . . .
C35 C 0.5544(3) 0.2753(3) 0.86012(17) 0.0390(13) Uani 1 1 d . . . . .
H35 H 0.586542 0.253097 0.867599 0.047 Uiso 1 1 calc R U . . .
C36 C 0.5039(3) 0.2476(3) 0.85050(17) 0.0413(14) Uani 1 1 d . . . . .
H36 H 0.501369 0.206506 0.850617 0.050 Uiso 1 1 calc R U . . .
C37 C 0.4569(2) 0.2814(3) 0.84065(16) 0.0350(12) Uani 1 1 d . . . . .
H37 H 0.421697 0.262796 0.834598 0.042 Uiso 1 1 calc R U . . .
C38 C 0.3771(7) 0.7604(9) 0.7384(4) 0.150(7) Uani 1 1 d . . . . .
H38A H 0.366821 0.732497 0.720678 0.224 Uiso 1 1 calc R U . . .
H38B H 0.375222 0.799766 0.729182 0.224 Uiso 1 1 calc R U . . .
H38C H 0.349768 0.756816 0.757317 0.224 Uiso 1 1 calc R U . . .
C39 C 0.6922(4) 0.3102(4) 0.8259(2) 0.067(2) Uani 1 1 d . . . . .
H39A H 0.706092 0.287331 0.845215 0.100 Uiso 1 1 calc R U . . .
H39B H 0.721697 0.310372 0.808077 0.100 Uiso 1 1 calc R U . . .
H39C H 0.656354 0.293179 0.817174 0.100 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br4 Br4 2.669(6) 6_566 ?
Ni1 O4 2.079(5) . ?
Ni1 O3 2.087(5) . ?
Ni1 N1 2.114(5) 10_554 ?
Ni1 N1 2.114(5) . ?
Ni1 N3 2.116(5) 10_554 ?
Ni1 N3 2.116(5) . ?
Ni2 N4 2.092(4) . ?
Ni2 N6 2.097(5) 10_554 ?
Ni2 O1 2.102(4) . ?
Ni2 O2 2.103(3) . ?
Ni2 N2 2.103(4) . ?
Ni2 N5 2.109(4) . ?
Si1 C29 1.866(6) . ?
Si1 C32 1.869(6) . ?
Si1 C31 1.870(6) . ?
Si1 C34 1.876(6) . ?
Si2 C18 1.863(6) . ?
Si2 C22 1.872(5) . ?
Si2 C19 1.879(7) . ?
Si2 C16 1.879(6) . ?
Si3 C6 1.864(8) . ?
Si3 C7 1.878(9) . ?
Si3 C11 1.879(7) . ?
Si3 C4 1.888(7) . ?
N1 C1 1.343(8) . ?
N1 C5 1.350(8) . ?
N2 C8 1.337(7) . ?
N2 C12 1.340(7) . ?
N3 C17 1.326(7) . ?
N3 C13 1.342(8) . ?
N4 C25 1.326(7) . ?
N4 C21 1.341(7) . ?
N5 C30 1.332(8) . ?
N5 C26 1.348(7) . ?
N6 C37 1.332(8) . ?
N6 C33 1.338(7) . ?
C1 C2 1.367(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(9) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C38 1.539(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.371(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(8) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.528(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.395(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(8) . ?
C23 C24 1.374(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.384(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(7) . ?
C30 H30 0.9500 . ?
C31 C39 1.523(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.391(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(9) . ?
C35 C36 1.382(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
O4 Ni1 O3 180.0 . . ?
O4 Ni1 N1 90.67(13) . 10_554 ?
O3 Ni1 N1 89.33(13) . 10_554 ?
O4 Ni1 N1 90.67(13) . . ?
O3 Ni1 N1 89.33(13) . . ?
N1 Ni1 N1 178.7(3) 10_554 . ?
O4 Ni1 N3 91.67(12) . 10_554 ?
O3 Ni1 N3 88.33(12) . 10_554 ?
N1 Ni1 N3 90.6(2) 10_554 10_554 ?
N1 Ni1 N3 89.3(2) . 10_554 ?
O4 Ni1 N3 91.67(12) . . ?
O3 Ni1 N3 88.33(12) . . ?
N1 Ni1 N3 89.3(2) 10_554 . ?
N1 Ni1 N3 90.6(2) . . ?
N3 Ni1 N3 176.7(2) 10_554 . ?
N4 Ni2 N6 178.70(19) . 10_554 ?
N4 Ni2 O1 89.51(19) . . ?
N6 Ni2 O1 89.52(19) 10_554 . ?
N4 Ni2 O2 89.79(17) . . ?
N6 Ni2 O2 91.21(17) 10_554 . ?
O1 Ni2 O2 177.91(18) . . ?
N4 Ni2 N2 90.30(18) . . ?
N6 Ni2 N2 88.91(19) 10_554 . ?
O1 Ni2 N2 94.15(18) . . ?
O2 Ni2 N2 87.81(17) . . ?
N4 Ni2 N5 89.31(18) . . ?
N6 Ni2 N5 91.57(18) 10_554 . ?
O1 Ni2 N5 91.20(17) . . ?
O2 Ni2 N5 86.83(16) . . ?
N2 Ni2 N5 174.63(18) . . ?
C29 Si1 C32 107.9(3) . . ?
C29 Si1 C31 110.6(3) . . ?
C32 Si1 C31 111.7(3) . . ?
C29 Si1 C34 108.2(2) . . ?
C32 Si1 C34 108.8(3) . . ?
C31 Si1 C34 109.6(3) . . ?
C18 Si2 C22 107.5(3) . . ?
C18 Si2 C19 113.0(3) . . ?
C22 Si2 C19 109.2(3) . . ?
C18 Si2 C16 108.5(3) . . ?
C22 Si2 C16 110.0(3) . . ?
C19 Si2 C16 108.5(3) . . ?
C6 Si3 C7 113.3(5) . . ?
C6 Si3 C11 109.2(4) . . ?
C7 Si3 C11 109.3(3) . . ?
C6 Si3 C4 106.9(4) . . ?
C7 Si3 C4 108.7(4) . . ?
C11 Si3 C4 109.3(3) . . ?
C1 N1 C5 117.9(6) . . ?
C1 N1 Ni1 119.9(4) . . ?
C5 N1 Ni1 122.2(4) . . ?
C8 N2 C12 118.2(5) . . ?
C8 N2 Ni2 122.1(4) . . ?
C12 N2 Ni2 119.5(4) . . ?
C17 N3 C13 117.7(5) . . ?
C17 N3 Ni1 120.8(4) . . ?
C13 N3 Ni1 121.4(4) . . ?
C25 N4 C21 117.8(5) . . ?
C25 N4 Ni2 119.9(4) . . ?
C21 N4 Ni2 122.3(4) . . ?
C30 N5 C26 117.9(5) . . ?
C30 N5 Ni2 119.9(3) . . ?
C26 N5 Ni2 122.2(4) . . ?
C37 N6 C33 118.1(5) . . ?
C37 N6 Ni2 120.5(4) . 10_554 ?
C33 N6 Ni2 121.3(4) . 10_554 ?
N1 C1 C2 122.1(6) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 115.7(6) . . ?
C5 C4 Si3 123.0(4) . . ?
C3 C4 Si3 121.3(5) . . ?
N1 C5 C4 124.0(5) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C38 C7 Si3 112.6(9) . . ?
C38 C7 H7A 109.1 . . ?
Si3 C7 H7A 109.1 . . ?
C38 C7 H7B 109.1 . . ?
Si3 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 C9 122.2(6) . . ?
N2 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 119.3(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 115.7(6) . . ?
C10 C11 Si3 123.4(5) . . ?
C12 C11 Si3 120.7(5) . . ?
N2 C12 C11 124.4(6) . . ?
N2 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N3 C13 C14 121.9(6) . . ?
N3 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 115.6(5) . . ?
C17 C16 Si2 121.9(5) . . ?
C15 C16 Si2 122.4(4) . . ?
N3 C17 C16 125.4(5) . . ?
N3 C17 H17 117.3 . . ?
C16 C17 H17 117.3 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Si2 114.6(5) . . ?
C20 C19 H19A 108.6 . . ?
Si2 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
Si2 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 124.3(5) . . ?
N4 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
C21 C22 C23 116.0(5) . . ?
C21 C22 Si2 122.1(4) . . ?
C23 C22 Si2 122.0(4) . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N4 C25 C24 122.8(5) . . ?
N4 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
N5 C26 C27 122.3(5) . . ?
N5 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 118.8(5) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 115.5(5) . . ?
C28 C29 Si1 122.2(4) . . ?
C30 C29 Si1 122.1(4) . . ?
N5 C30 C29 124.9(5) . . ?
N5 C30 H30 117.6 . . ?
C29 C30 H30 117.6 . . ?
C39 C31 Si1 112.4(5) . . ?
C39 C31 H31A 109.1 . . ?
Si1 C31 H31A 109.1 . . ?
C39 C31 H31B 109.1 . . ?
Si1 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 C34 124.5(5) . . ?
N6 C33 H33 117.7 . . ?
C34 C33 H33 117.7 . . ?
C35 C34 C33 115.9(5) . . ?
C35 C34 Si1 123.2(4) . . ?
C33 C34 Si1 120.8(4) . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 118.2(6) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
N6 C37 C36 122.3(5) . . ?
N6 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C7 C38 H38A 109.5 . . ?
C7 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C7 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.9(9) . . . . ?
Ni1 N1 C1 C2 179.2(5) . . . . ?
N1 C1 C2 C3 2.5(11) . . . . ?
C1 C2 C3 C4 -2.1(12) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C2 C3 C4 Si3 179.6(6) . . . . ?
C6 Si3 C4 C5 133.8(6) . . . . ?
C7 Si3 C4 C5 -103.6(6) . . . . ?
C11 Si3 C4 C5 15.6(6) . . . . ?
C6 Si3 C4 C3 -44.6(7) . . . . ?
C7 Si3 C4 C3 78.1(7) . . . . ?
C11 Si3 C4 C3 -162.7(6) . . . . ?
C1 N1 C5 C4 0.8(9) . . . . ?
Ni1 N1 C5 C4 179.7(4) . . . . ?
C3 C4 C5 N1 -0.5(9) . . . . ?
Si3 C4 C5 N1 -178.9(4) . . . . ?
C6 Si3 C7 C38 65.5(11) . . . . ?
C11 Si3 C7 C38 -172.4(10) . . . . ?
C4 Si3 C7 C38 -53.2(11) . . . . ?
C12 N2 C8 C9 -1.7(9) . . . . ?
Ni2 N2 C8 C9 173.5(5) . . . . ?
N2 C8 C9 C10 1.3(11) . . . . ?
C8 C9 C10 C11 0.3(11) . . . . ?
C9 C10 C11 C12 -1.4(10) . . . . ?
C9 C10 C11 Si3 173.7(6) . . . . ?
C6 Si3 C11 C10 -22.5(7) . . . . ?
C7 Si3 C11 C10 -146.9(6) . . . . ?
C4 Si3 C11 C10 94.2(6) . . . . ?
C6 Si3 C11 C12 152.5(6) . . . . ?
C7 Si3 C11 C12 28.0(6) . . . . ?
C4 Si3 C11 C12 -90.8(5) . . . . ?
C8 N2 C12 C11 0.5(9) . . . . ?
Ni2 N2 C12 C11 -174.9(5) . . . . ?
C10 C11 C12 N2 1.1(9) . . . . ?
Si3 C11 C12 N2 -174.2(5) . . . . ?
C17 N3 C13 C14 -3.5(9) . . . . ?
Ni1 N3 C13 C14 173.1(5) . . . . ?
N3 C13 C14 C15 2.7(11) . . . . ?
C13 C14 C15 C16 1.0(10) . . . . ?
C14 C15 C16 C17 -3.5(9) . . . . ?
C14 C15 C16 Si2 172.7(5) . . . . ?
C18 Si2 C16 C17 151.6(5) . . . . ?
C22 Si2 C16 C17 -91.0(5) . . . . ?
C19 Si2 C16 C17 28.4(5) . . . . ?
C18 Si2 C16 C15 -24.3(6) . . . . ?
C22 Si2 C16 C15 93.1(5) . . . . ?
C19 Si2 C16 C15 -147.5(5) . . . . ?
C13 N3 C17 C16 0.7(9) . . . . ?
Ni1 N3 C17 C16 -175.9(4) . . . . ?
C15 C16 C17 N3 2.7(9) . . . . ?
Si2 C16 C17 N3 -173.4(4) . . . . ?
C18 Si2 C19 C20 70.8(6) . . . . ?
C22 Si2 C19 C20 -48.9(5) . . . . ?
C16 Si2 C19 C20 -168.8(5) . . . . ?
C25 N4 C21 C22 -0.2(8) . . . . ?
Ni2 N4 C21 C22 179.9(4) . . . . ?
N4 C21 C22 C23 0.4(9) . . . . ?
N4 C21 C22 Si2 -179.4(4) . . . . ?
C18 Si2 C22 C21 134.4(5) . . . . ?
C19 Si2 C22 C21 -102.6(5) . . . . ?
C16 Si2 C22 C21 16.4(6) . . . . ?
C18 Si2 C22 C23 -45.4(6) . . . . ?
C19 Si2 C22 C23 77.6(6) . . . . ?
C16 Si2 C22 C23 -163.4(5) . . . . ?
C21 C22 C23 C24 0.2(9) . . . . ?
Si2 C22 C23 C24 180.0(5) . . . . ?
C22 C23 C24 C25 -0.9(11) . . . . ?
C21 N4 C25 C24 -0.5(9) . . . . ?
Ni2 N4 C25 C24 179.4(5) . . . . ?
C23 C24 C25 N4 1.1(11) . . . . ?
C30 N5 C26 C27 -3.3(8) . . . . ?
Ni2 N5 C26 C27 173.2(4) . . . . ?
N5 C26 C27 C28 3.1(9) . . . . ?
C26 C27 C28 C29 0.0(9) . . . . ?
C27 C28 C29 C30 -2.4(8) . . . . ?
C27 C28 C29 Si1 174.1(5) . . . . ?
C32 Si1 C29 C28 -31.8(5) . . . . ?
C31 Si1 C29 C28 -154.3(5) . . . . ?
C34 Si1 C29 C28 85.7(5) . . . . ?
C32 Si1 C29 C30 144.4(5) . . . . ?
C31 Si1 C29 C30 21.9(5) . . . . ?
C34 Si1 C29 C30 -98.1(5) . . . . ?
C26 N5 C30 C29 0.7(8) . . . . ?
Ni2 N5 C30 C29 -175.9(4) . . . . ?
C28 C29 C30 N5 2.1(8) . . . . ?
Si1 C29 C30 N5 -174.3(4) . . . . ?
C29 Si1 C31 C39 -171.4(5) . . . . ?
C32 Si1 C31 C39 68.4(6) . . . . ?
C34 Si1 C31 C39 -52.2(6) . . . . ?
C37 N6 C33 C34 -0.7(8) . . . . ?
Ni2 N6 C33 C34 -177.8(4) 10_554 . . . ?
N6 C33 C34 C35 0.5(8) . . . . ?
N6 C33 C34 Si1 -178.0(4) . . . . ?
C29 Si1 C34 C35 -160.9(5) . . . . ?
C32 Si1 C34 C35 -44.0(6) . . . . ?
C31 Si1 C34 C35 78.4(6) . . . . ?
C29 Si1 C34 C33 17.4(5) . . . . ?
C32 Si1 C34 C33 134.4(5) . . . . ?
C31 Si1 C34 C33 -103.2(5) . . . . ?
C33 C34 C35 C36 0.9(9) . . . . ?
Si1 C34 C35 C36 179.4(5) . . . . ?
C34 C35 C36 C37 -1.9(10) . . . . ?
C33 N6 C37 C36 -0.4(9) . . . . ?
Ni2 N6 C37 C36 176.7(5) 10_554 . . . ?
C35 C36 C37 N6 1.7(10) . . . . ?

_refine_diff_density_max         1.831
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.084




























####################################################################### 
# 
# 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_NICl2_L3
_database_code_depnum_ccdc_archive 'CCDC 2204662'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;

_vrf_PLAT029_NICl2_L3            
; 
RESPONSE: Caused by data problems collected by synchrotron
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H141 Cl6 N12 Ni3 O13 Si6'
_chemical_formula_weight         2252.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0816 0.0698 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3447 1.0913 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.434(5)
_cell_length_b                   15.826(3)
_cell_length_c                   27.998(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.26(3)
_cell_angle_gamma                90
_cell_volume                     11300(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    100213
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             4748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40669
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             11067
_reflns_number_gt                4834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1796P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11067
_refine_ls_number_parameters     500
_refine_ls_number_restraints     465
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0955
_refine_ls_wR_factor_ref         0.3000
_refine_ls_wR_factor_gt          0.2596
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.929
_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
Ni1 Ni 0.500000 0.51105(6) 0.750000 0.0814(4) Uani 1 2 d S TU P . .
Ni2 Ni 0.36484(3) 0.10940(5) 0.75435(3) 0.0825(3) Uani 1 1 d . U . . .
Cl1 Cl 0.28899(9) 0.03092(17) 0.75643(8) 0.1388(9) Uani 1 1 d . U . . .
Cl2 Cl 0.500000 0.66292(14) 0.750000 0.1058(8) Uani 1 2 d S TU P . .
Cl3 Cl 0.47333(6) 0.24544(9) 0.66513(5) 0.0843(4) Uani 1 1 d . . . . .
Cl4 Cl 0.2333(2) 0.6208(2) 0.50427(14) 0.1266(15) Uani 0.5 1 d . . P . .
Si1 Si 0.45389(11) -0.01866(16) 0.59737(8) 0.1200(8) Uani 1 1 d . U . . .
Si2 Si 0.31348(10) 0.37745(16) 0.60627(8) 0.1137(7) Uani 1 1 d . U . . .
Si3 Si 0.40998(10) 0.37686(14) 0.90437(8) 0.1030(6) Uani 1 1 d . U . . .
O1 O 0.43318(15) 0.1782(2) 0.75223(14) 0.0811(11) Uani 1 1 d . U . . .
O3 O 0.500000 0.3766(3) 0.750000 0.0862(15) Uani 1 2 d S TU P . .
N1 N 0.37222(19) 0.1528(3) 0.82741(18) 0.0842(13) Uani 1 1 d . U . . .
N2 N 0.3212(2) 0.2188(4) 0.7251(2) 0.0928(14) Uani 1 1 d . U . . .
N3 N 0.3572(2) 0.0679(4) 0.6799(2) 0.0977(15) Uani 1 1 d . U . . .
N4 N 0.4461(2) 0.5098(3) 0.6785(2) 0.0907(14) Uani 1 1 d . U . . .
N5 N 0.4380(2) 0.5031(3) 0.7846(2) 0.0892(14) Uani 1 1 d . U . . .
N6 N 0.5841(3) 0.0084(3) 0.7155(2) 0.1056(17) Uani 1 1 d . U . . .
C1 C 0.4307(7) 0.0945(10) 0.5166(5) 0.238(7) Uani 1 1 d . U . . .
H1A H 0.445415 0.124965 0.493344 0.356 Uiso 1 1 calc R U . . .
H1B H 0.405105 0.129915 0.526279 0.356 Uiso 1 1 calc R U . . .
H1C H 0.413795 0.043386 0.501130 0.356 Uiso 1 1 calc R U . . .
C2 C 0.5082(4) -0.0416(5) 0.6557(3) 0.114(2) Uani 1 1 d . U . . .
C3 C 0.4064(3) 0.4554(4) 0.6663(2) 0.0891(17) Uani 1 1 d . U . . .
H3 H 0.404410 0.413267 0.689341 0.107 Uiso 1 1 calc R U . . .
C4 C 0.2508(4) 0.4286(8) 0.5709(4) 0.177(4) Uani 1 1 d . U . . .
H4A H 0.237020 0.463239 0.593110 0.265 Uiso 1 1 calc R U . . .
H4B H 0.225453 0.385311 0.556333 0.265 Uiso 1 1 calc R U . . .
H4C H 0.257551 0.463752 0.544816 0.265 Uiso 1 1 calc R U . . .
C5 C 0.4415(3) 0.4529(4) 0.8240(2) 0.0895(17) Uani 1 1 d . U . . .
H5 H 0.473286 0.424498 0.837582 0.107 Uiso 1 1 calc R U . . .
C6 C 0.3870(2) 0.2320(4) 0.8423(2) 0.0805(15) Uani 1 1 d . U . . .
H6 H 0.396210 0.267895 0.819147 0.097 Uiso 1 1 calc R U . . .
C7 C 0.3600(3) 0.1025(4) 0.8613(3) 0.0958(18) Uani 1 1 d . U . . .
H7 H 0.349395 0.046748 0.852112 0.115 Uiso 1 1 calc R U . . .
C8 C 0.3622(3) 0.1280(5) 0.9083(3) 0.103(2) Uani 1 1 d . U . . .
H8 H 0.354887 0.089637 0.931213 0.124 Uiso 1 1 calc R U . . .
C9 C 0.2872(3) 0.2524(6) 0.7462(3) 0.114(2) Uani 1 1 d . U . . .
H9 H 0.280409 0.224695 0.773527 0.137 Uiso 1 1 calc R U . . .
C10 C 0.3292(2) 0.2594(4) 0.6854(2) 0.0868(16) Uani 1 1 d . U . . .
H10 H 0.353585 0.236426 0.669934 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3898(3) 0.2654(4) 0.8888(2) 0.0873(16) Uani 1 1 d . U . . .
C13 C 0.4506(4) 0.5695(5) 0.6455(3) 0.110(2) Uani 1 1 d . U . . .
H13 H 0.478590 0.607995 0.653488 0.132 Uiso 1 1 calc R U . . .
C14 C 0.4132(4) 0.5746(5) 0.5989(3) 0.120(2) Uani 1 1 d . U . . .
H14 H 0.417125 0.615004 0.575544 0.144 Uiso 1 1 calc R U . . .
C15 C 0.3709(4) 0.5201(5) 0.5878(3) 0.120(2) Uani 1 1 d . U . . .
H15 H 0.344892 0.525768 0.557784 0.144 Uiso 1 1 calc R U . . .
C16 C 0.3670(3) 0.4566(5) 0.6211(3) 0.1011(18) Uani 1 1 d . U . . .
C18 C 0.3033(3) 0.3330(5) 0.6660(3) 0.1004(19) Uani 1 1 d . U . . .
C19 C 0.2610(3) 0.3267(6) 0.7299(3) 0.128(3) Uani 1 1 d . U . . .
H19 H 0.236911 0.349296 0.745879 0.154 Uiso 1 1 calc R U . . .
C20 C 0.2710(3) 0.3664(6) 0.6903(3) 0.122(3) Uani 1 1 d . U . . .
H20 H 0.254739 0.418461 0.679868 0.147 Uiso 1 1 calc R U . . .
C21 C 0.3921(3) 0.5434(4) 0.7649(3) 0.0984(19) Uani 1 1 d . U . . .
H21 H 0.389152 0.579694 0.737766 0.118 Uiso 1 1 calc R U . . .
C22 C 0.3508(3) 0.5323(5) 0.7835(3) 0.118(2) Uani 1 1 d . U . . .
H22 H 0.318903 0.559269 0.768227 0.142 Uiso 1 1 calc R U . . .
C23 C 0.3540(3) 0.4822(5) 0.8245(3) 0.112(2) Uani 1 1 d . U . . .
H23 H 0.324804 0.476669 0.837564 0.135 Uiso 1 1 calc R U . . .
C24 C 0.3995(3) 0.4407(4) 0.8462(3) 0.0952(18) Uani 1 1 d . U . . .
C25 C 0.3711(5) 0.4223(6) 0.9445(4) 0.148(3) Uani 1 1 d . U . . .
H25A H 0.378747 0.482147 0.949240 0.222 Uiso 1 1 calc R U . . .
H25B H 0.380252 0.393948 0.976322 0.222 Uiso 1 1 calc R U . . .
H25C H 0.334045 0.414614 0.928884 0.222 Uiso 1 1 calc R U . . .
C26 C 0.4811(4) 0.3773(7) 0.9363(3) 0.137(3) Uani 1 1 d D U . . .
H26A H 0.500357 0.352332 0.914275 0.165 Uiso 1 1 calc R U . . .
H26B H 0.492850 0.435919 0.942685 0.165 Uiso 1 1 calc R U . . .
C27 C 0.4942(6) 0.3306(11) 0.9834(5) 0.242(7) Uani 1 1 d D U . . .
H27A H 0.521022 0.360990 1.007583 0.364 Uiso 1 1 calc R U . . .
H27B H 0.507019 0.274849 0.978275 0.364 Uiso 1 1 calc R U . . .
H27C H 0.463051 0.325269 0.995361 0.364 Uiso 1 1 calc R U . . .
C28 C 0.3754(3) 0.2123(5) 0.9221(2) 0.103(2) Uani 1 1 d . U . . .
H28 H 0.374550 0.232075 0.953504 0.124 Uiso 1 1 calc R U . . .
C29 C 0.3084(3) 0.0665(6) 0.6487(3) 0.118(2) Uani 1 1 d . U . . .
H29 H 0.279565 0.085069 0.659593 0.141 Uiso 1 1 calc R U . . .
C30 C 0.3011(4) 0.0376(7) 0.6003(3) 0.137(3) Uani 1 1 d . U . . .
H30 H 0.267194 0.035113 0.578780 0.164 Uiso 1 1 calc R U . . .
C31 C 0.3432(4) 0.0131(6) 0.5845(3) 0.135(3) Uani 1 1 d . U . . .
H31 H 0.338255 -0.005674 0.551772 0.162 Uiso 1 1 calc R U . . .
C32 C 0.3948(4) 0.0154(5) 0.6169(3) 0.120(2) Uani 1 1 d . U . . .
C33 C 0.3974(3) 0.0431(5) 0.6637(3) 0.0982(19) Uani 1 1 d . U . . .
H33 H 0.430753 0.044807 0.686300 0.118 Uiso 1 1 calc R U . . .
C34 C 0.4760(4) 0.0706(7) 0.5641(3) 0.144(3) Uani 1 1 d . U . . .
H34A H 0.484784 0.119690 0.586046 0.172 Uiso 1 1 calc R U . . .
H34B H 0.507533 0.053975 0.554170 0.172 Uiso 1 1 calc R U . . .
C35 C 0.4340(5) -0.1162(7) 0.5584(4) 0.173(4) Uani 1 1 d . U . . .
H35A H 0.405833 -0.102297 0.529460 0.260 Uiso 1 1 calc R U . . .
H35B H 0.422091 -0.159129 0.577652 0.260 Uiso 1 1 calc R U . . .
H35C H 0.463815 -0.137447 0.547942 0.260 Uiso 1 1 calc R U . . .
C36 C 0.5423(3) 0.0201(4) 0.6757(3) 0.0927(18) Uani 1 1 d . U . . .
H36 H 0.536855 0.074238 0.661450 0.111 Uiso 1 1 calc R U . . .
C37 C 0.5167(5) -0.1211(5) 0.6791(4) 0.140(3) Uani 1 1 d . U . . .
H37 H 0.494195 -0.166133 0.666012 0.169 Uiso 1 1 calc R U . . .
C38 C 0.5564(5) -0.1339(5) 0.7197(4) 0.143(3) Uani 1 1 d . U . . .
H38 H 0.560033 -0.186412 0.736007 0.171 Uiso 1 1 calc R U . . .
C39 C 0.5916(4) -0.0701(5) 0.7373(3) 0.124(3) Uani 1 1 d . U . . .
H39 H 0.620847 -0.080137 0.764275 0.149 Uiso 1 1 calc R U . . .
C11 C 0.3328(4) 0.2898(6) 0.5695(3) 0.141(3) Uani 1 1 d . U . . .
H11A H 0.365569 0.264060 0.588821 0.169 Uiso 1 1 calc R U . . .
H11B H 0.305588 0.246125 0.562827 0.169 Uiso 1 1 calc R U . . .
C17 C 0.3401(7) 0.3223(10) 0.5220(4) 0.230(6) Uani 1 1 d . U . . .
H17A H 0.375397 0.344171 0.527310 0.345 Uiso 1 1 calc R U . . .
H17B H 0.315009 0.367161 0.509790 0.345 Uiso 1 1 calc R U . . .
H17C H 0.334545 0.276836 0.497992 0.345 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N5 2.116(5) 2_656 ?
Ni1 N5 2.116(5) . ?
Ni1 O3 2.128(5) . ?
Ni1 N4 2.129(6) . ?
Ni1 N4 2.129(6) 2_656 ?
Ni1 Cl2 2.403(2) . ?
Ni2 N1 2.118(5) . ?
Ni2 N6 2.119(7) 2_656 ?
Ni2 N2 2.122(6) . ?
Ni2 O1 2.124(4) . ?
Ni2 N3 2.145(6) . ?
Ni2 Cl1 2.372(2) . ?
Si1 C32 1.866(10) . ?
Si1 C34 1.870(9) . ?
Si1 C35 1.884(8) . ?
Si1 C2 1.904(9) . ?
Si2 C16 1.852(9) . ?
Si2 C4 1.876(9) . ?
Si2 C11 1.876(9) . ?
Si2 C18 1.898(8) . ?
Si3 C25 1.855(8) . ?
Si3 C26 1.857(10) . ?
Si3 C12 1.862(7) . ?
Si3 C24 1.873(7) . ?
N1 C7 1.341(7) . ?
N1 C6 1.346(8) . ?
N2 C9 1.310(9) . ?
N2 C10 1.347(8) . ?
N3 C33 1.320(9) . ?
N3 C29 1.355(9) . ?
N4 C3 1.331(9) . ?
N4 C13 1.348(8) . ?
N5 C5 1.343(8) . ?
N5 C21 1.353(9) . ?
N6 C36 1.359(9) . ?
N6 C39 1.377(9) . ?
C1 C34 1.583(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C36 1.348(10) . ?
C2 C37 1.408(12) . ?
C3 C16 1.412(9) . ?
C3 H3 0.9400 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C24 1.423(9) . ?
C5 H5 0.9400 . ?
C6 C12 1.389(8) . ?
C6 H6 0.9400 . ?
C7 C8 1.363(9) . ?
C7 H7 0.9400 . ?
C8 C28 1.407(10) . ?
C8 H8 0.9400 . ?
C9 C19 1.379(11) . ?
C9 H9 0.9400 . ?
C10 C18 1.387(9) . ?
C10 H10 0.9400 . ?
C12 C28 1.381(9) . ?
C13 C14 1.418(11) . ?
C13 H13 0.9400 . ?
C14 C15 1.379(12) . ?
C14 H14 0.9400 . ?
C15 C16 1.393(10) . ?
C15 H15 0.9400 . ?
C18 C20 1.335(10) . ?
C19 C20 1.359(12) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.338(10) . ?
C21 H21 0.9400 . ?
C22 C23 1.381(10) . ?
C22 H22 0.9400 . ?
C23 C24 1.365(10) . ?
C23 H23 0.9400 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.471(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28 0.9400 . ?
C29 C30 1.393(11) . ?
C29 H29 0.9400 . ?
C30 C31 1.359(13) . ?
C30 H30 0.9400 . ?
C31 C32 1.425(12) . ?
C31 H31 0.9400 . ?
C32 C33 1.366(9) . ?
C33 H33 0.9400 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36 0.9400 . ?
C37 C38 1.344(14) . ?
C37 H37 0.9400 . ?
C38 C39 1.374(13) . ?
C38 H38 0.9400 . ?
C39 H39 0.9400 . ?
C11 C17 1.485(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?

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
N5 Ni1 N5 173.2(3) 2_656 . ?
N5 Ni1 O3 86.60(14) 2_656 . ?
N5 Ni1 O3 86.60(14) . . ?
N5 Ni1 N4 88.6(2) 2_656 . ?
N5 Ni1 N4 91.3(2) . . ?
O3 Ni1 N4 89.46(14) . . ?
N5 Ni1 N4 91.3(2) 2_656 2_656 ?
N5 Ni1 N4 88.6(2) . 2_656 ?
O3 Ni1 N4 89.46(14) . 2_656 ?
N4 Ni1 N4 178.9(3) . 2_656 ?
N5 Ni1 Cl2 93.40(14) 2_656 . ?
N5 Ni1 Cl2 93.40(14) . . ?
O3 Ni1 Cl2 180.0 . . ?
N4 Ni1 Cl2 90.54(14) . . ?
N4 Ni1 Cl2 90.54(14) 2_656 . ?
N1 Ni2 N6 88.4(2) . 2_656 ?
N1 Ni2 N2 90.6(2) . . ?
N6 Ni2 N2 173.7(2) 2_656 . ?
N1 Ni2 O1 89.87(17) . . ?
N6 Ni2 O1 86.6(2) 2_656 . ?
N2 Ni2 O1 87.14(18) . . ?
N1 Ni2 N3 178.9(2) . . ?
N6 Ni2 N3 92.5(2) 2_656 . ?
N2 Ni2 N3 88.4(2) . . ?
O1 Ni2 N3 89.60(18) . . ?
N1 Ni2 Cl1 90.56(15) . . ?
N6 Ni2 Cl1 92.83(19) 2_656 . ?
N2 Ni2 Cl1 93.45(17) . . ?
O1 Ni2 Cl1 179.26(13) . . ?
N3 Ni2 Cl1 89.98(16) . . ?
C32 Si1 C34 108.9(5) . . ?
C32 Si1 C35 106.2(5) . . ?
C34 Si1 C35 114.0(5) . . ?
C32 Si1 C2 107.7(4) . . ?
C34 Si1 C2 107.9(4) . . ?
C35 Si1 C2 111.9(5) . . ?
C16 Si2 C4 110.0(5) . . ?
C16 Si2 C11 108.7(4) . . ?
C4 Si2 C11 111.1(5) . . ?
C16 Si2 C18 109.3(3) . . ?
C4 Si2 C18 108.4(4) . . ?
C11 Si2 C18 109.3(4) . . ?
C25 Si3 C26 111.0(5) . . ?
C25 Si3 C12 109.8(4) . . ?
C26 Si3 C12 107.9(4) . . ?
C25 Si3 C24 109.8(4) . . ?
C26 Si3 C24 108.4(4) . . ?
C12 Si3 C24 109.8(3) . . ?
C7 N1 C6 116.1(5) . . ?
C7 N1 Ni2 120.8(5) . . ?
C6 N1 Ni2 123.1(4) . . ?
C9 N2 C10 116.9(7) . . ?
C9 N2 Ni2 121.7(5) . . ?
C10 N2 Ni2 121.4(4) . . ?
C33 N3 C29 119.4(7) . . ?
C33 N3 Ni2 123.1(5) . . ?
C29 N3 Ni2 117.5(5) . . ?
C3 N4 C13 118.7(7) . . ?
C3 N4 Ni1 122.4(4) . . ?
C13 N4 Ni1 118.7(6) . . ?
C5 N5 C21 118.3(6) . . ?
C5 N5 Ni1 121.1(5) . . ?
C21 N5 Ni1 120.4(4) . . ?
C36 N6 C39 118.6(7) . . ?
C36 N6 Ni2 121.3(4) . 2_656 ?
C39 N6 Ni2 120.1(6) . 2_656 ?
C34 C1 H1A 109.5 . . ?
C34 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C34 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C36 C2 C37 116.5(9) . . ?
C36 C2 Si1 119.3(6) . . ?
C37 C2 Si1 124.2(7) . . ?
N4 C3 C16 124.7(6) . . ?
N4 C3 H3 117.6 . . ?
C16 C3 H3 117.6 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C5 C24 123.1(7) . . ?
N5 C5 H5 118.4 . . ?
C24 C5 H5 118.4 . . ?
N1 C6 C12 125.7(6) . . ?
N1 C6 H6 117.2 . . ?
C12 C6 H6 117.2 . . ?
N1 C7 C8 123.3(7) . . ?
N1 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C28 119.4(7) . . ?
C7 C8 H8 120.3 . . ?
C28 C8 H8 120.3 . . ?
N2 C9 C19 122.8(8) . . ?
N2 C9 H9 118.6 . . ?
C19 C9 H9 118.6 . . ?
N2 C10 C18 123.8(6) . . ?
N2 C10 H10 118.1 . . ?
C18 C10 H10 118.1 . . ?
C28 C12 C6 116.5(6) . . ?
C28 C12 Si3 122.1(5) . . ?
C6 C12 Si3 121.4(5) . . ?
N4 C13 C14 120.4(8) . . ?
N4 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.9(8) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C3 116.2(8) . . ?
C15 C16 Si2 121.7(6) . . ?
C3 C16 Si2 122.1(5) . . ?
C20 C18 C10 116.6(7) . . ?
C20 C18 Si2 124.1(6) . . ?
C10 C18 Si2 119.2(5) . . ?
C20 C19 C9 118.3(8) . . ?
C20 C19 H19 120.8 . . ?
C9 C19 H19 120.8 . . ?
C18 C20 C19 121.4(8) . . ?
C18 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 N5 121.1(7) . . ?
C22 C21 H21 119.4 . . ?
N5 C21 H21 119.4 . . ?
C21 C22 C23 121.3(7) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C5 116.0(7) . . ?
C23 C24 Si3 123.9(5) . . ?
C5 C24 Si3 119.9(6) . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Si3 113.5(8) . . ?
C27 C26 H26A 108.9 . . ?
Si3 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
Si3 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 C8 119.0(6) . . ?
C12 C28 H28 120.5 . . ?
C8 C28 H28 120.5 . . ?
N3 C29 C30 119.8(9) . . ?
N3 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.6(9) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 121.0(8) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 114.7(8) . . ?
C33 C32 Si1 122.6(7) . . ?
C31 C32 Si1 122.7(6) . . ?
N3 C33 C32 125.6(8) . . ?
N3 C33 H33 117.2 . . ?
C32 C33 H33 117.2 . . ?
C1 C34 Si1 109.4(8) . . ?
C1 C34 H34A 109.8 . . ?
Si1 C34 H34A 109.8 . . ?
C1 C34 H34B 109.8 . . ?
Si1 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C36 N6 123.6(7) . . ?
C2 C36 H36 118.2 . . ?
N6 C36 H36 118.2 . . ?
C38 C37 C2 121.6(9) . . ?
C38 C37 H37 119.2 . . ?
C2 C37 H37 119.2 . . ?
C37 C38 C39 119.8(9) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 N6 119.9(9) . . ?
C38 C39 H39 120.0 . . ?
N6 C39 H39 120.0 . . ?
C17 C11 Si2 110.7(8) . . ?
C17 C11 H11A 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
C17 C11 H11B 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.103






















####################################################################### 
# 
# 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_NiBr2_L1
_database_code_depnum_ccdc_archive 'CCDC 2204659'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;

_vrf_PLAT260_NiBr2_L1            
; 
RESPONSE: Caused by highly dispersed anion.
;
_vrf_PLAT341_NiBr2_L1            
; 
RESPONSE: The crystals all showed strong diffuse scattering in the 
form of diffuse Bragg peaks and scattering between them. 
As the model does not account for this type of disorder this is 
results in low bond precision.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H90 F18 N12 Ni3 O6 Si6, 6Br, 34(H2O)'
_chemical_formula_sum            'C84 H170 Br6 F18 N12 Ni3 O40 Si6'
_chemical_formula_weight         3154.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0041 0.0020 '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 0.0079 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0133 0.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0941 0.0826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3317 1.2629 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.5708 2.7590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0207 0.0123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   30.232(4)
_cell_length_b                   30.232(4)
_cell_length_c                   30.935(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28273(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    344639
_cell_measurement_theta_min      0.435
_cell_measurement_theta_max      33.974

_exptl_crystal_description       block
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             12944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.638
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.760
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            177141
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.581
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        27.129
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             27646
_reflns_number_gt                15665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1335P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5530 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         27646
_refine_ls_number_parameters     1256
_refine_ls_number_restraints     1190
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2112
_refine_ls_wR_factor_gt          0.1819
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.953
_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
Br1 Br 0.27492(3) 0.75006(4) 0.25030(3) 0.0890(3) Uani 1 1 d . . . . .
Br2 Br 0.34174(3) 0.65443(4) 0.13627(3) 0.0840(3) Uani 1 1 d . . . . .
Br3 Br 0.3752(2) 0.9319(2) 0.42407(17) 0.199(3) Uani 0.468(7) 1 d . . P . .
Br4 Br 0.41324(16) 0.46776(13) 0.31804(15) 0.261(3) Uani 0.802(8) 1 d . . P . .
Br5 Br 0.98670(19) 0.64660(17) 0.47385(19) 0.168(3) Uani 0.437(6) 1 d . . P . .
Br6 Br 0.53020(14) 0.85850(18) 0.29141(18) 0.246(3) Uani 0.698(7) 1 d . . P . .
Br7 Br 0.1814(4) 0.5061(3) 0.3673(3) 0.319(6) Uani 0.529(7) 1 d . . P . .
Br8 Br 0.3927(4) 0.6680(4) 0.4559(3) 0.381(9) Uani 0.545(8) 1 d . . P . .
Br9 Br 1.0451(3) 0.6421(4) 0.4032(3) 0.307(5) Uani 0.541(7) 1 d . . P . .
Ni1 Ni 0.19853(4) 0.61696(5) 0.19817(4) 0.0789(4) Uani 1 1 d . U . . .
Si1 Si 0.47717(10) 0.70991(13) 0.09435(10) 0.0936(9) Uani 1 1 d . U . . .
F1 F 0.2998(3) 0.8073(3) 0.4021(4) 0.154(3) Uani 1 1 d . U . . .
O1 O 0.2541(2) 0.6590(2) 0.1960(2) 0.0851(18) Uani 1 1 d . U . . .
N1 N 0.3609(3) 0.7777(3) 0.0715(3) 0.086(2) Uani 1 1 d . U . . .
C1 C 0.5059(5) 0.6213(6) 0.1082(6) 0.136(4) Uani 1 1 d D U . . .
H1A H 0.533529 0.634485 0.097825 0.163 Uiso 1 1 calc R U . . .
H1B H 0.505663 0.624538 0.139750 0.163 Uiso 1 1 calc R U . . .
Ni2 Ni 0.31047(4) 0.80794(5) 0.10741(4) 0.0823(4) Uani 1 1 d . U . . .
Si2 Si 0.37392(12) 0.87099(16) 0.27469(13) 0.1153(13) Uani 1 1 d . U . . .
F2 F 0.4667(4) 0.5576(4) 0.1091(6) 0.221(6) Uani 1 1 d . U . . .
O2 O 0.3108(2) 0.7538(3) 0.15142(19) 0.0871(19) Uani 1 1 d . U . . .
N2 N 0.3591(3) 0.8388(3) 0.1452(3) 0.096(3) Uani 1 1 d . U . . .
C2 C 0.2314(4) 0.5466(5) 0.2619(4) 0.103(3) Uani 1 1 d . U . . .
H2 H 0.203545 0.550954 0.274770 0.123 Uiso 1 1 calc R U . . .
Ni3 Ni 0.41622(4) 0.68175(6) 0.27234(4) 0.0911(5) Uani 1 1 d . U . . .
Si3 Si 0.36181(12) 0.51517(12) 0.19166(12) 0.1000(10) Uani 1 1 d . U . . .
F3 F 0.3697(6) 0.5537(4) 0.0470(3) 0.218(6) Uani 1 1 d . U . . .
O3 O 0.4717(3) 0.6732(4) 0.3130(3) 0.139(4) Uani 1 1 d . U . . .
N3 N 0.2120(2) 0.5933(3) 0.1360(3) 0.078(2) Uani 1 1 d . U . . .
C3 C 0.3000(4) 0.5106(5) 0.2631(4) 0.107(4) Uani 1 1 d . U . . .
H3 H 0.320589 0.492268 0.277081 0.129 Uiso 1 1 calc R U . . .
Si4 Si 0.24763(10) 0.64744(9) 0.01863(8) 0.0746(7) Uani 1 1 d . U . . .
F4 F 0.2269(4) 0.8957(6) 0.3142(6) 0.271(9) Uani 1 1 d D U . . .
O4 O 0.3087(3) 0.8611(3) 0.0631(3) 0.108(2) Uani 1 1 d . U . . .
N4 N 0.2598(3) 0.8388(3) 0.1441(3) 0.087(2) Uani 1 1 d . U . . .
C4 C 0.3100(3) 0.5296(4) 0.2229(3) 0.089(3) Uani 1 1 d . U . . .
Si5 Si 0.25258(10) 0.66266(12) 0.37376(9) 0.0867(8) Uani 1 1 d . U . . .
F5 F 0.2588(5) 0.9544(5) 0.3186(6) 0.241(7) Uani 1 1 d D U . . .
O5 O 0.3621(2) 0.6920(3) 0.2318(2) 0.0844(19) Uani 1 1 d . U . . .
N5 N 0.4306(3) 0.6201(4) 0.2404(3) 0.091(2) Uani 1 1 d . U . . .
C5 C 0.2797(3) 0.5583(4) 0.2063(3) 0.084(3) Uani 1 1 d . U . . .
H5 H 0.286652 0.572235 0.179997 0.101 Uiso 1 1 calc R U . . .
F6 F 0.1720(5) 0.7873(6) 0.3516(3) 0.214(5) Uani 1 1 d D U . . .
O6 O 0.1442(3) 0.5749(3) 0.2005(3) 0.110(3) Uani 1 1 d . U . . .
N6 N 0.4022(3) 0.7414(4) 0.3060(3) 0.095(3) Uani 1 1 d . U . . .
C6 C 0.3616(4) 0.7845(4) 0.0273(3) 0.094(3) Uani 1 1 d . U . . .
H6 H 0.337817 0.798962 0.013759 0.112 Uiso 1 1 calc R U . . .
Si7 Si 0.14228(10) 0.80106(14) 0.20294(11) 0.0980(10) Uani 1 1 d . U . . .
F7 F 0.3758(3) 0.6048(3) -0.0502(3) 0.141(3) Uani 1 1 d . U . . .
N7 N 0.3747(3) 0.6452(4) 0.3148(3) 0.092(2) Uani 1 1 d . U . . .
C7 C 0.4003(3) 0.5934(4) 0.2272(3) 0.084(3) Uani 1 1 d . U . . .
H7 H 0.370829 0.603096 0.229239 0.101 Uiso 1 1 calc R U . . .
F8 F 0.1072(7) 0.7810(7) 0.3477(5) 0.299(9) Uani 1 1 d D U . . .
C8 C 0.4732(4) 0.6084(5) 0.2362(4) 0.106(4) Uani 1 1 d . U . . .
H8 H 0.495555 0.628153 0.244891 0.128 Uiso 1 1 calc R U . . .
F9 F 0.1305(8) 0.8443(6) 0.3590(5) 0.275(8) Uani 1 1 d D U . . .
N9 N 0.1832(3) 0.6413(3) 0.2606(3) 0.090(2) Uani 1 1 d . U . . .
C9 C 0.4515(5) 0.5377(6) 0.2070(6) 0.137(5) Uani 1 1 d . U . . .
H9 H 0.458326 0.509085 0.197076 0.165 Uiso 1 1 calc R U . . .
F10 F 0.3950(3) 0.6728(3) -0.0627(3) 0.145(3) Uani 1 1 d . U . . .
N10 N 0.2630(3) 0.7738(3) 0.0708(3) 0.077(2) Uani 1 1 d . U . . .
C10 C 0.1408(9) 0.8116(9) 0.3369(7) 0.181(6) Uani 1 1 d D U . . .
F11 F 0.4014(3) 0.6461(3) 0.0016(3) 0.126(2) Uani 1 1 d . U . . .
N11 N 0.4569(2) 0.7166(4) 0.2267(3) 0.093(3) Uani 1 1 d . U . . .
C11 C 0.1151(4) 0.7397(5) 0.1368(4) 0.098(3) Uani 1 1 d . U . . .
H11 H 0.099055 0.763151 0.124375 0.118 Uiso 1 1 calc R U . . .
F12 F 0.2468(4) 0.9222(5) 0.3739(4) 0.213(5) Uani 1 1 d D U . . .
N12 N 0.2408(3) 0.5680(3) 0.2247(3) 0.083(2) Uani 1 1 d . U . . .
C12 C 0.1904(4) 0.8352(4) 0.1816(4) 0.097(3) Uani 1 1 d . U . . .
F13 F 0.2593(3) 0.7883(3) 0.4546(3) 0.154(3) Uani 1 1 d . U . . .
N13 N 0.1597(3) 0.6701(3) 0.1718(3) 0.082(2) Uani 1 1 d . U . . .
C13 C 0.1632(3) 0.7091(4) 0.1878(3) 0.079(3) Uani 1 1 d . U . . .
H13 H 0.182036 0.712375 0.211756 0.094 Uiso 1 1 calc R U . . .
F14 F 0.3290(3) 0.7882(4) 0.4595(4) 0.163(4) Uani 1 1 d . U . . .
C14 C 0.1342(3) 0.6655(4) 0.1374(4) 0.092(3) Uani 1 1 d . U . . .
H14 H 0.131651 0.637164 0.125192 0.110 Uiso 1 1 calc R U . . .
F15 F 0.3889(4) 0.4912(4) 0.0276(4) 0.182(4) Uani 1 1 d . U . . .
C15 C 0.3298(4) 0.6599(5) -0.0245(4) 0.097(3) Uani 1 1 d . U . . .
H15A H 0.330449 0.691379 -0.017157 0.117 Uiso 1 1 calc R U . . .
H15B H 0.311909 0.656693 -0.050785 0.117 Uiso 1 1 calc R U . . .
F16 F 0.3198(5) 0.5047(5) 0.0436(4) 0.191(4) Uani 1 1 d . U . . .
C16 C 0.2212(5) 0.5636(5) 0.0530(4) 0.106(3) Uani 1 1 d . U . . .
H16 H 0.224062 0.552966 0.024568 0.127 Uiso 1 1 calc R U . . .
F17 F 0.5127(5) 0.5664(5) 0.0575(4) 0.214(6) Uani 1 1 d . U . . .
C17 C 0.2289(3) 0.6070(3) 0.0605(3) 0.075(2) Uani 1 1 d . U . . .
F18 F 0.5351(4) 0.5541(5) 0.1202(5) 0.207(5) Uani 1 1 d . U . . .
C18 C 0.2234(3) 0.6203(4) 0.1043(3) 0.072(2) Uani 1 1 d . U . . .
H18 H 0.228323 0.650198 0.111172 0.087 Uiso 1 1 calc R U . . .
C19 C 0.4075(4) 0.5516(4) 0.2102(4) 0.098(3) Uani 1 1 d . U . . .
C20 C 0.3858(4) 0.6051(5) 0.3288(4) 0.113(4) Uani 1 1 d . U . . .
H20 H 0.413691 0.594077 0.320618 0.136 Uiso 1 1 calc R U . . .
C21 C 0.3344(3) 0.6586(4) 0.3274(3) 0.084(3) Uani 1 1 d . U . . .
H21 H 0.324684 0.685975 0.316463 0.101 Uiso 1 1 calc R U . . .
C22 C 0.3082(4) 0.6366(4) 0.0097(3) 0.087(3) Uani 1 1 d . U . . .
H22A H 0.323740 0.643541 0.036691 0.105 Uiso 1 1 calc R U . . .
H22B H 0.311878 0.604863 0.004499 0.105 Uiso 1 1 calc R U . . .
C23 C 0.3191(4) 0.5956(5) 0.3666(4) 0.101(3) Uani 1 1 d . U . . .
H23 H 0.299871 0.578815 0.383950 0.122 Uiso 1 1 calc R U . . .
C24 C 0.3590(5) 0.5781(5) 0.3547(4) 0.117(4) Uani 1 1 d . U . . .
H24 H 0.367948 0.549701 0.363434 0.141 Uiso 1 1 calc R U . . .
C25 C 0.3961(4) 0.8547(5) 0.1290(4) 0.118(4) Uani 1 1 d . U . . .
H25 H 0.399888 0.853971 0.098873 0.142 Uiso 1 1 calc R U . . .
C26 C 0.4792(3) 0.7283(4) 0.1538(4) 0.093(3) Uani 1 1 d . U . . .
C27 C 0.2679(3) 0.7312(3) 0.0591(3) 0.071(2) Uani 1 1 d . U . . .
H27 H 0.294704 0.717338 0.066613 0.086 Uiso 1 1 calc R U . . .
C28 C 0.2367(3) 0.7055(3) 0.0368(3) 0.074(2) Uani 1 1 d . U . . .
C29 C 0.1963(4) 0.7258(4) 0.0284(3) 0.081(3) Uani 1 1 d . U . . .
H29 H 0.173607 0.709927 0.014541 0.098 Uiso 1 1 calc R U . . .
C30 C 0.1894(4) 0.7707(3) 0.0407(3) 0.078(2) Uani 1 1 d . U . . .
H30 H 0.162177 0.784992 0.036100 0.094 Uiso 1 1 calc R U . . .
C31 C 0.3973(5) 0.7699(5) 0.0029(4) 0.117(4) Uani 1 1 d . U . . .
H31 H 0.398325 0.775765 -0.026883 0.141 Uiso 1 1 calc R U . . .
C32 C 0.4318(4) 0.7465(4) 0.0225(4) 0.098(3) Uani 1 1 d . U . . .
H32 H 0.455714 0.736208 0.005958 0.118 Uiso 1 1 calc R U . . .
C33 C 0.4304(3) 0.7388(4) 0.0663(4) 0.089(3) Uani 1 1 d . U . . .
C34 C 0.3948(3) 0.7557(4) 0.0885(3) 0.085(3) Uani 1 1 d . U . . .
H34 H 0.394289 0.751144 0.118522 0.102 Uiso 1 1 calc R U . . .
C35 C 0.2609(4) 0.8830(5) 0.1504(5) 0.119(4) Uani 1 1 d . U . . .
H35 H 0.283812 0.900430 0.138838 0.143 Uiso 1 1 calc R U . . .
C36 C 0.1626(4) 0.6650(5) 0.3436(4) 0.116(4) Uani 1 1 d . U . . .
H36 H 0.155291 0.672751 0.372141 0.139 Uiso 1 1 calc R U . . .
C37 C 0.1417(3) 0.6474(4) 0.2717(4) 0.097(3) Uani 1 1 d . U . . .
H37 H 0.119312 0.641823 0.251372 0.117 Uiso 1 1 calc R U . . .
C38 C 0.2065(3) 0.5495(4) 0.1265(3) 0.085(3) Uani 1 1 d . U . . .
H38 H 0.200640 0.529412 0.149016 0.102 Uiso 1 1 calc R U . . .
C39 C 0.2141(3) 0.6449(4) 0.2895(3) 0.084(3) Uani 1 1 d . U . . .
H39 H 0.243389 0.639191 0.280824 0.101 Uiso 1 1 calc R U . . .
C40 C 0.2068(3) 0.6568(4) 0.3326(3) 0.091(3) Uani 1 1 d . U . . .
C41 C 0.2095(5) 0.5342(4) 0.0848(4) 0.105(4) Uani 1 1 d . U . . .
H41 H 0.203673 0.504421 0.078274 0.126 Uiso 1 1 calc R U . . .
C42 C 0.3755(5) 0.6455(5) -0.0344(4) 0.109(4) Uani 1 1 d . U . . .
C43 C 0.3479(6) 0.5244(5) 0.1335(5) 0.136(5) Uani 1 1 d . U . . .
H43A H 0.316527 0.517238 0.129607 0.163 Uiso 1 1 calc R U . . .
H43B H 0.351312 0.556037 0.127527 0.163 Uiso 1 1 calc R U . . .
C44 C 0.1449(8) 0.8207(7) 0.2930(6) 0.172(6) Uani 1 1 d D U . . .
H44A H 0.118648 0.837669 0.284561 0.206 Uiso 1 1 calc R U . . .
H44B H 0.170347 0.840406 0.289688 0.206 Uiso 1 1 calc R U . . .
C45 C 0.2254(3) 0.8139(4) 0.1600(3) 0.089(3) Uani 1 1 d . U . . .
H45 H 0.225302 0.782965 0.156499 0.107 Uiso 1 1 calc R U . . .
C46 C 0.0899(4) 0.8330(5) 0.1924(6) 0.124(5) Uani 1 1 d . U . . .
H46A H 0.095633 0.864383 0.195444 0.187 Uiso 1 1 calc R U . . .
H46B H 0.067387 0.824073 0.212997 0.187 Uiso 1 1 calc R U . . .
H46C H 0.079590 0.826904 0.163278 0.187 Uiso 1 1 calc R U . . .
C47 C 0.2284(6) 0.9012(6) 0.1735(7) 0.159(6) Uani 1 1 d . U . . .
H47 H 0.231478 0.931152 0.180964 0.191 Uiso 1 1 calc R U . . .
C48 C 0.1300(4) 0.6619(5) 0.3131(4) 0.108(4) Uani 1 1 d . U . . .
H48 H 0.100587 0.669336 0.319786 0.130 Uiso 1 1 calc R U . . .
C49 C 0.1123(4) 0.6980(5) 0.1191(4) 0.102(3) Uani 1 1 d . U . . .
H49 H 0.094949 0.692823 0.094360 0.123 Uiso 1 1 calc R U . . .
C50 C 0.3018(5) 0.8947(6) 0.3263(5) 0.131(4) Uani 1 1 d D U . . .
H50A H 0.301927 0.866867 0.342547 0.157 Uiso 1 1 calc R U . . .
H50B H 0.324168 0.914158 0.339184 0.157 Uiso 1 1 calc R U . . .
C51 C 0.4097(6) 0.9144(7) 0.2981(6) 0.160(7) Uani 1 1 d . U . . .
H51A H 0.413884 0.908687 0.328698 0.239 Uiso 1 1 calc R U . . .
H51B H 0.395813 0.943035 0.294300 0.239 Uiso 1 1 calc R U . . .
H51C H 0.438147 0.914157 0.283631 0.239 Uiso 1 1 calc R U . . .
C52 C 0.3738(6) 0.4992(5) 0.0997(5) 0.136(5) Uani 1 1 d . U . . .
H52A H 0.405378 0.503170 0.105857 0.163 Uiso 1 1 calc R U . . .
H52B H 0.367211 0.467694 0.103106 0.163 Uiso 1 1 calc R U . . .
C53 C 0.4825(4) 0.7494(5) 0.2372(5) 0.117(4) Uani 1 1 d . U . . .
H53 H 0.485379 0.756236 0.266723 0.141 Uiso 1 1 calc R U . . .
C54 C 0.4560(3) 0.7072(4) 0.1852(3) 0.086(3) Uani 1 1 d . U . . .
H54 H 0.437544 0.683818 0.176490 0.103 Uiso 1 1 calc R U . . .
C55 C 0.5057(5) 0.7748(6) 0.2081(5) 0.140(5) Uani 1 1 d . U . . .
H55 H 0.521046 0.800380 0.216715 0.168 Uiso 1 1 calc R U . . .
C56 C 0.1904(5) 0.8798(5) 0.1876(6) 0.132(5) Uani 1 1 d . U . . .
H56 H 0.166485 0.894871 0.200302 0.159 Uiso 1 1 calc R U . . .
C57 C 0.3140(5) 0.8856(6) 0.2810(5) 0.128(4) Uani 1 1 d . U . . .
H57A H 0.307435 0.911793 0.263379 0.153 Uiso 1 1 calc R U . . .
H57B H 0.295817 0.861164 0.270099 0.153 Uiso 1 1 calc R U . . .
C58 C 0.4003(4) 0.7814(6) 0.3720(4) 0.110(4) Uani 1 1 d . U . . .
H58 H 0.404042 0.781264 0.402140 0.132 Uiso 1 1 calc R U . . .
C59 C 0.3912(5) 0.8180(6) 0.3521(4) 0.117(4) Uani 1 1 d . U . . .
H59 H 0.388443 0.844001 0.368501 0.141 Uiso 1 1 calc R U . . .
C60 C 0.3912(4) 0.7794(5) 0.2845(4) 0.102(3) Uani 1 1 d . U . . .
H60 H 0.387443 0.777678 0.254410 0.123 Uiso 1 1 calc R U . . .
C61 C 0.4686(4) 0.6486(5) 0.0907(4) 0.110(3) Uani 1 1 d D U . . .
H61A H 0.441531 0.640913 0.106492 0.132 Uiso 1 1 calc R U . . .
H61B H 0.464004 0.640624 0.060337 0.132 Uiso 1 1 calc R U . . .
C62 C 0.2606(5) 0.5190(5) 0.2813(4) 0.114(4) Uani 1 1 d . U . . .
H62 H 0.253137 0.505583 0.307690 0.137 Uiso 1 1 calc R U . . .
C63 C 0.2604(4) 0.7229(4) 0.3842(4) 0.098(3) Uani 1 1 d . U . . .
H63A H 0.268038 0.737573 0.356976 0.117 Uiso 1 1 calc R U . . .
H63B H 0.232321 0.735419 0.394288 0.117 Uiso 1 1 calc R U . . .
C64 C 0.2247(4) 0.7919(4) 0.0597(3) 0.083(3) Uani 1 1 d . U . . .
H64 H 0.221287 0.822284 0.065290 0.099 Uiso 1 1 calc R U . . .
C65 C 0.3552(4) 0.8412(5) 0.1879(4) 0.105(4) Uani 1 1 d . U . . .
H65 H 0.330724 0.826937 0.200417 0.126 Uiso 1 1 calc R U . . .
C66 C 0.3851(4) 0.8637(5) 0.2168(4) 0.116(4) Uani 1 1 d . U . . .
C67 C 0.4243(5) 0.8738(7) 0.1969(5) 0.160(6) Uani 1 1 d . U . . .
H67 H 0.448539 0.881933 0.214152 0.192 Uiso 1 1 calc R U . . .
C68 C 0.4296(5) 0.8725(7) 0.1537(5) 0.140(5) Uani 1 1 d . U . . .
H68 H 0.455549 0.883421 0.140683 0.168 Uiso 1 1 calc R U . . .
C69 C 0.3067(4) 0.6373(4) 0.3537(3) 0.086(3) Uani 1 1 d . U . . .
C70 C 0.3851(4) 0.8205(5) 0.3043(4) 0.105(3) Uani 1 1 d . U . . .
C71 C 0.2963(4) 0.7334(5) 0.4176(4) 0.105(3) Uani 1 1 d . U . . .
H71A H 0.292119 0.714292 0.442871 0.127 Uiso 1 1 calc R U . . .
H71B H 0.325290 0.726564 0.405138 0.127 Uiso 1 1 calc R U . . .
C72 C 0.3779(5) 0.4546(4) 0.2025(5) 0.118(4) Uani 1 1 d . U . . .
H72A H 0.404493 0.447479 0.186440 0.177 Uiso 1 1 calc R U . . .
H72B H 0.353998 0.435367 0.193270 0.177 Uiso 1 1 calc R U . . .
H72C H 0.383183 0.450552 0.233122 0.177 Uiso 1 1 calc R U . . .
C73 C 0.4045(4) 0.7417(6) 0.3481(4) 0.111(4) Uani 1 1 d . U . . .
H73 H 0.408961 0.714903 0.362910 0.133 Uiso 1 1 calc R U . . .
C74 C 0.2160(4) 0.6378(4) -0.0329(3) 0.089(3) Uani 1 1 d . U . . .
H74A H 0.227611 0.656863 -0.055451 0.134 Uiso 1 1 calc R U . . .
H74B H 0.184974 0.644486 -0.028259 0.134 Uiso 1 1 calc R U . . .
H74C H 0.219098 0.607144 -0.041602 0.134 Uiso 1 1 calc R U . . .
C75 C 0.5055(4) 0.7612(6) 0.1665(5) 0.131(5) Uani 1 1 d . U . . .
H75 H 0.524075 0.775108 0.146322 0.157 Uiso 1 1 calc R U . . .
C76 C 0.4848(6) 0.5669(6) 0.2188(6) 0.144(5) Uani 1 1 d . U . . .
H76 H 0.514707 0.559105 0.215333 0.173 Uiso 1 1 calc R U . . .
C77 C 0.1496(6) 0.7878(6) 0.2638(5) 0.137(4) Uani 1 1 d . U . . .
H77A H 0.128412 0.764525 0.271239 0.165 Uiso 1 1 calc R U . . .
H77B H 0.179273 0.775294 0.267612 0.165 Uiso 1 1 calc R U . . .
C78 C 0.2593(6) 0.9150(8) 0.3306(8) 0.156(6) Uani 1 1 d D U . . .
C80 C 0.3664(8) 0.5109(6) 0.0545(5) 0.142(5) Uani 1 1 d . U . . .
C81 C 0.1416(3) 0.7475(4) 0.1731(4) 0.089(3) Uani 1 1 d . U . . .
C82 C 0.5295(4) 0.7272(6) 0.0665(4) 0.118(4) Uani 1 1 d . U . . .
H82A H 0.533564 0.709659 0.040520 0.176 Uiso 1 1 calc R U . . .
H82B H 0.554446 0.722744 0.085708 0.176 Uiso 1 1 calc R U . . .
H82C H 0.527622 0.758276 0.058709 0.176 Uiso 1 1 calc R U . . .
C83 C 0.2961(5) 0.7805(6) 0.4321(5) 0.121(4) Uani 1 1 d . U . . .
C84 C 0.2342(4) 0.6314(5) 0.4236(3) 0.103(4) Uani 1 1 d . U . . .
H84A H 0.254134 0.637873 0.447299 0.155 Uiso 1 1 calc R U . . .
H84B H 0.234592 0.599895 0.417640 0.155 Uiso 1 1 calc R U . . .
H84C H 0.204430 0.640398 0.431288 0.155 Uiso 1 1 calc R U . . .
C85 C 0.5074(7) 0.5759(7) 0.0989(7) 0.144(5) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O6 2.079(7) . ?
Ni1 N3 2.090(8) . ?
Ni1 O1 2.108(7) . ?
Ni1 N9 2.117(8) . ?
Ni1 N12 2.121(8) . ?
Ni1 N13 2.151(9) . ?
Si1 C61 1.876(15) . ?
Si1 C33 1.877(13) . ?
Si1 C82 1.877(11) . ?
Si1 C26 1.922(12) . ?
F1 C83 1.236(18) . ?
N1 C34 1.329(15) . ?
N1 C6 1.382(14) . ?
N1 Ni2 2.097(9) . ?
C1 C85 1.40(2) . ?
C1 C61 1.497(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
Ni2 N2 2.097(8) . ?
Ni2 N10 2.098(8) . ?
Ni2 O4 2.113(9) . ?
Ni2 N4 2.123(8) . ?
Ni2 O2 2.128(8) . ?
Si2 C70 1.810(17) . ?
Si2 C66 1.836(13) . ?
Si2 C51 1.848(13) . ?
Si2 C57 1.876(16) . ?
F2 C85 1.39(2) . ?
N2 C25 1.317(15) . ?
N2 C65 1.330(15) . ?
C2 N12 1.351(14) . ?
C2 C62 1.354(17) . ?
C2 H2 0.9400 . ?
Ni3 O5 2.085(6) . ?
Ni3 O3 2.113(8) . ?
Ni3 N6 2.125(10) . ?
Ni3 N7 2.127(10) . ?
Ni3 N11 2.148(10) . ?
Ni3 N5 2.153(10) . ?
Si3 C19 1.858(14) . ?
Si3 C43 1.868(16) . ?
Si3 C4 1.893(11) . ?
Si3 C72 1.922(13) . ?
F3 C80 1.32(2) . ?
N3 C18 1.321(12) . ?
N3 C38 1.368(14) . ?
C3 C62 1.342(17) . ?
C3 C4 1.401(16) . ?
C3 H3 0.9400 . ?
Si4 C17 1.867(11) . ?
Si4 C28 1.872(11) . ?
Si4 C22 1.879(12) . ?
Si4 C74 1.882(9) . ?
F4 C78 1.25(2) . ?
N4 C35 1.353(16) . ?
N4 C45 1.374(14) . ?
C4 C5 1.361(15) . ?
Si5 C63 1.866(14) . ?
Si5 C40 1.888(12) . ?
Si5 C84 1.891(12) . ?
Si5 C69 1.912(11) . ?
F5 C78 1.25(2) . ?
N5 C7 1.288(14) . ?
N5 C8 1.342(14) . ?
C5 N12 1.340(13) . ?
C5 H5 0.9400 . ?
F6 C10 1.28(3) . ?
N6 C73 1.305(15) . ?
N6 C60 1.366(17) . ?
C6 C31 1.390(18) . ?
C6 H6 0.9400 . ?
Si7 C81 1.864(14) . ?
Si7 C46 1.884(13) . ?
Si7 C12 1.903(12) . ?
Si7 C77 1.938(17) . ?
F7 C42 1.322(16) . ?
N7 C20 1.330(17) . ?
N7 C21 1.340(12) . ?
C7 C19 1.387(17) . ?
C7 H7 0.9400 . ?
F8 C10 1.412(13) . ?
C8 C76 1.41(2) . ?
C8 H8 0.9400 . ?
F9 C10 1.24(3) . ?
N9 C39 1.298(13) . ?
N9 C37 1.313(13) . ?
C9 C76 1.39(2) . ?
C9 C19 1.397(19) . ?
C9 H9 0.9400 . ?
F10 C42 1.339(16) . ?
N10 C64 1.327(14) . ?
N10 C27 1.348(13) . ?
C10 C44 1.39(3) . ?
F11 C42 1.362(15) . ?
N11 C53 1.299(16) . ?
N11 C54 1.315(13) . ?
C11 C49 1.378(17) . ?
C11 C81 1.401(16) . ?
C11 H11 0.9400 . ?
F12 C78 1.41(2) . ?
C12 C56 1.360(18) . ?
C12 C45 1.407(15) . ?
F13 C83 1.333(16) . ?
N13 C13 1.285(13) . ?
N13 C14 1.320(13) . ?
C13 C81 1.405(16) . ?
C13 H13 0.9400 . ?
F14 C83 1.329(18) . ?
C14 C49 1.312(16) . ?
C14 H14 0.9400 . ?
F15 C80 1.23(2) . ?
C15 C22 1.430(16) . ?
C15 C42 1.481(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
F16 C80 1.46(2) . ?
C16 C17 1.354(16) . ?
C16 C41 1.372(17) . ?
C16 H16 0.9400 . ?
F17 C85 1.32(2) . ?
C17 C18 1.425(13) . ?
F18 C85 1.25(2) . ?
C18 H18 0.9400 . ?
C20 C24 1.40(2) . ?
C20 H20 0.9400 . ?
C21 C69 1.334(15) . ?
C21 H21 0.9400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.366(17) . ?
C23 C69 1.376(17) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C68 1.377(18) . ?
C25 H25 0.9400 . ?
C26 C75 1.332(18) . ?
C26 C54 1.358(15) . ?
C27 C28 1.405(14) . ?
C27 H27 0.9400 . ?
C28 C29 1.391(14) . ?
C29 C30 1.424(15) . ?
C29 H29 0.9400 . ?
C30 C64 1.378(15) . ?
C30 H30 0.9400 . ?
C31 C32 1.397(19) . ?
C31 H31 0.9400 . ?
C32 C33 1.374(17) . ?
C32 H32 0.9400 . ?
C33 C34 1.374(14) . ?
C34 H34 0.9400 . ?
C35 C47 1.334(19) . ?
C35 H35 0.9400 . ?
C36 C48 1.367(18) . ?
C36 C40 1.401(15) . ?
C36 H36 0.9400 . ?
C37 C48 1.400(18) . ?
C37 H37 0.9400 . ?
C38 C41 1.373(16) . ?
C38 H38 0.9400 . ?
C39 C40 1.401(14) . ?
C39 H39 0.9400 . ?
C41 H41 0.9400 . ?
C43 C52 1.51(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C77 1.35(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 H45 0.9400 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C56 1.39(2) . ?
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?
C49 H49 0.9400 . ?
C50 C78 1.429(18) . ?
C50 C57 1.48(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 C80 1.46(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C55 1.38(2) . ?
C53 H53 0.9400 . ?
C54 H54 0.9400 . ?
C55 C75 1.35(2) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 C59 1.29(2) . ?
C58 C73 1.42(2) . ?
C58 H58 0.9400 . ?
C59 C70 1.495(19) . ?
C59 H59 0.9400 . ?
C60 C70 1.398(18) . ?
C60 H60 0.9400 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 H62 0.9400 . ?
C63 C71 1.531(17) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 H64 0.9400 . ?
C65 C66 1.441(16) . ?
C65 H65 0.9400 . ?
C66 C67 1.370(18) . ?
C67 C68 1.35(2) . ?
C67 H67 0.9400 . ?
C68 H68 0.9400 . ?
C71 C83 1.49(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 H73 0.9400 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 H84C 0.9700 . ?

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
O6 Ni1 N3 88.6(3) . . ?
O6 Ni1 O1 179.3(4) . . ?
N3 Ni1 O1 91.2(3) . . ?
O6 Ni1 N9 90.5(4) . . ?
N3 Ni1 N9 178.5(3) . . ?
O1 Ni1 N9 89.7(3) . . ?
O6 Ni1 N12 92.1(4) . . ?
N3 Ni1 N12 90.0(3) . . ?
O1 Ni1 N12 87.3(3) . . ?
N9 Ni1 N12 91.3(3) . . ?
O6 Ni1 N13 92.2(4) . . ?
N3 Ni1 N13 90.7(3) . . ?
O1 Ni1 N13 88.5(3) . . ?
N9 Ni1 N13 88.1(4) . . ?
N12 Ni1 N13 175.7(4) . . ?
C61 Si1 C33 109.2(6) . . ?
C61 Si1 C82 111.4(6) . . ?
C33 Si1 C82 107.0(6) . . ?
C61 Si1 C26 110.4(6) . . ?
C33 Si1 C26 109.4(5) . . ?
C82 Si1 C26 109.4(6) . . ?
C34 N1 C6 117.0(9) . . ?
C34 N1 Ni2 124.7(7) . . ?
C6 N1 Ni2 118.0(8) . . ?
C85 C1 C61 119.2(15) . . ?
C85 C1 H1A 107.5 . . ?
C61 C1 H1A 107.5 . . ?
C85 C1 H1B 107.5 . . ?
C61 C1 H1B 107.5 . . ?
H1A C1 H1B 107.0 . . ?
N2 Ni2 N1 88.8(3) . . ?
N2 Ni2 N10 177.0(4) . . ?
N1 Ni2 N10 89.9(3) . . ?
N2 Ni2 O4 92.3(4) . . ?
N1 Ni2 O4 90.3(4) . . ?
N10 Ni2 O4 90.4(3) . . ?
N2 Ni2 N4 90.8(3) . . ?
N1 Ni2 N4 179.5(4) . . ?
N10 Ni2 N4 90.6(3) . . ?
O4 Ni2 N4 89.7(4) . . ?
N2 Ni2 O2 89.0(4) . . ?
N1 Ni2 O2 90.0(3) . . ?
N10 Ni2 O2 88.3(3) . . ?
O4 Ni2 O2 178.6(3) . . ?
N4 Ni2 O2 89.9(3) . . ?
C70 Si2 C66 110.9(7) . . ?
C70 Si2 C51 106.9(8) . . ?
C66 Si2 C51 111.1(7) . . ?
C70 Si2 C57 109.1(7) . . ?
C66 Si2 C57 107.9(7) . . ?
C51 Si2 C57 111.0(8) . . ?
C25 N2 C65 115.6(10) . . ?
C25 N2 Ni2 123.2(8) . . ?
C65 N2 Ni2 121.1(7) . . ?
N12 C2 C62 122.3(12) . . ?
N12 C2 H2 118.8 . . ?
C62 C2 H2 118.8 . . ?
O5 Ni3 O3 178.4(4) . . ?
O5 Ni3 N6 90.6(3) . . ?
O3 Ni3 N6 88.3(4) . . ?
O5 Ni3 N7 89.2(3) . . ?
O3 Ni3 N7 92.1(4) . . ?
N6 Ni3 N7 91.2(4) . . ?
O5 Ni3 N11 88.9(3) . . ?
O3 Ni3 N11 89.9(4) . . ?
N6 Ni3 N11 91.1(4) . . ?
N7 Ni3 N11 177.0(3) . . ?
O5 Ni3 N5 90.7(3) . . ?
O3 Ni3 N5 90.4(4) . . ?
N6 Ni3 N5 178.0(4) . . ?
N7 Ni3 N5 87.3(4) . . ?
N11 Ni3 N5 90.5(4) . . ?
C19 Si3 C43 112.1(7) . . ?
C19 Si3 C4 108.8(5) . . ?
C43 Si3 C4 105.8(6) . . ?
C19 Si3 C72 108.8(6) . . ?
C43 Si3 C72 111.5(7) . . ?
C4 Si3 C72 109.9(6) . . ?
C18 N3 C38 118.0(9) . . ?
C18 N3 Ni1 121.5(7) . . ?
C38 N3 Ni1 120.3(7) . . ?
C62 C3 C4 119.1(11) . . ?
C62 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C17 Si4 C28 110.6(4) . . ?
C17 Si4 C22 106.4(5) . . ?
C28 Si4 C22 112.3(5) . . ?
C17 Si4 C74 109.4(5) . . ?
C28 Si4 C74 108.0(5) . . ?
C22 Si4 C74 110.1(5) . . ?
C35 N4 C45 120.7(9) . . ?
C35 N4 Ni2 119.5(8) . . ?
C45 N4 Ni2 119.7(8) . . ?
C5 C4 C3 116.8(10) . . ?
C5 C4 Si3 120.6(8) . . ?
C3 C4 Si3 122.5(9) . . ?
C63 Si5 C40 107.6(5) . . ?
C63 Si5 C84 112.6(6) . . ?
C40 Si5 C84 106.7(6) . . ?
C63 Si5 C69 109.8(5) . . ?
C40 Si5 C69 111.8(5) . . ?
C84 Si5 C69 108.4(5) . . ?
C7 N5 C8 119.1(11) . . ?
C7 N5 Ni3 123.0(7) . . ?
C8 N5 Ni3 117.8(9) . . ?
N12 C5 C4 124.7(10) . . ?
N12 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C73 N6 C60 119.5(12) . . ?
C73 N6 Ni3 118.9(11) . . ?
C60 N6 Ni3 121.6(7) . . ?
N1 C6 C31 120.0(12) . . ?
N1 C6 H6 120.0 . . ?
C31 C6 H6 120.0 . . ?
C81 Si7 C46 110.5(6) . . ?
C81 Si7 C12 107.9(5) . . ?
C46 Si7 C12 107.8(7) . . ?
C81 Si7 C77 107.6(6) . . ?
C46 Si7 C77 111.7(7) . . ?
C12 Si7 C77 111.2(7) . . ?
C20 N7 C21 114.4(11) . . ?
C20 N7 Ni3 121.6(8) . . ?
C21 N7 Ni3 123.9(9) . . ?
N5 C7 C19 125.4(10) . . ?
N5 C7 H7 117.3 . . ?
C19 C7 H7 117.3 . . ?
N5 C8 C76 120.7(14) . . ?
N5 C8 H8 119.6 . . ?
C76 C8 H8 119.6 . . ?
C39 N9 C37 119.7(9) . . ?
C39 N9 Ni1 119.9(7) . . ?
C37 N9 Ni1 119.8(8) . . ?
C76 C9 C19 118.6(15) . . ?
C76 C9 H9 120.7 . . ?
C19 C9 H9 120.7 . . ?
C64 N10 C27 114.9(8) . . ?
C64 N10 Ni2 122.3(7) . . ?
C27 N10 Ni2 122.7(7) . . ?
F9 C10 F6 117(2) . . ?
F9 C10 C44 114(2) . . ?
F6 C10 C44 113(2) . . ?
F9 C10 F8 102(2) . . ?
F6 C10 F8 94(2) . . ?
C44 C10 F8 115(2) . . ?
C53 N11 C54 114.9(11) . . ?
C53 N11 Ni3 123.5(9) . . ?
C54 N11 Ni3 121.6(7) . . ?
C49 C11 C81 120.5(11) . . ?
C49 C11 H11 119.8 . . ?
C81 C11 H11 119.8 . . ?
C5 N12 C2 116.2(10) . . ?
C5 N12 Ni1 121.2(7) . . ?
C2 N12 Ni1 122.5(8) . . ?
C56 C12 C45 121.4(12) . . ?
C56 C12 Si7 119.2(9) . . ?
C45 C12 Si7 119.4(10) . . ?
C13 N13 C14 117.1(10) . . ?
C13 N13 Ni1 119.6(7) . . ?
C14 N13 Ni1 123.1(8) . . ?
N13 C13 C81 126.5(9) . . ?
N13 C13 H13 116.8 . . ?
C81 C13 H13 116.8 . . ?
C49 C14 N13 124.3(12) . . ?
C49 C14 H14 117.8 . . ?
N13 C14 H14 117.8 . . ?
C22 C15 C42 115.8(12) . . ?
C22 C15 H15A 108.3 . . ?
C42 C15 H15A 108.3 . . ?
C22 C15 H15B 108.3 . . ?
C42 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 C41 123.3(11) . . ?
C17 C16 H16 118.3 . . ?
C41 C16 H16 118.3 . . ?
C16 C17 C18 114.6(10) . . ?
C16 C17 Si4 124.7(8) . . ?
C18 C17 Si4 120.7(8) . . ?
N3 C18 C17 124.3(10) . . ?
N3 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
C7 C19 C9 116.8(13) . . ?
C7 C19 Si3 122.7(8) . . ?
C9 C19 Si3 120.5(12) . . ?
N7 C20 C24 124.7(11) . . ?
N7 C20 H20 117.7 . . ?
C24 C20 H20 117.7 . . ?
C69 C21 N7 126.9(12) . . ?
C69 C21 H21 116.6 . . ?
N7 C21 H21 116.6 . . ?
C15 C22 Si4 117.9(8) . . ?
C15 C22 H22A 107.8 . . ?
Si4 C22 H22A 107.8 . . ?
C15 C22 H22B 107.8 . . ?
Si4 C22 H22B 107.8 . . ?
H22A C22 H22B 107.2 . . ?
C24 C23 C69 121.1(12) . . ?
C24 C23 H23 119.5 . . ?
C69 C23 H23 119.5 . . ?
C23 C24 C20 116.1(13) . . ?
C23 C24 H24 122.0 . . ?
C20 C24 H24 122.0 . . ?
N2 C25 C68 123.9(12) . . ?
N2 C25 H25 118.0 . . ?
C68 C25 H25 118.0 . . ?
C75 C26 C54 116.5(12) . . ?
C75 C26 Si1 121.2(9) . . ?
C54 C26 Si1 122.2(9) . . ?
N10 C27 C28 125.9(9) . . ?
N10 C27 H27 117.0 . . ?
C28 C27 H27 117.0 . . ?
C29 C28 C27 116.0(10) . . ?
C29 C28 Si4 120.9(8) . . ?
C27 C28 Si4 123.1(7) . . ?
C28 C29 C30 120.0(10) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C64 C30 C29 116.4(10) . . ?
C64 C30 H30 121.8 . . ?
C29 C30 H30 121.8 . . ?
C6 C31 C32 120.3(12) . . ?
C6 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.3(11) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 117.0(12) . . ?
C34 C33 Si1 122.2(9) . . ?
C32 C33 Si1 120.7(8) . . ?
N1 C34 C33 126.3(11) . . ?
N1 C34 H34 116.9 . . ?
C33 C34 H34 116.9 . . ?
C47 C35 N4 117.7(13) . . ?
C47 C35 H35 121.1 . . ?
N4 C35 H35 121.1 . . ?
C48 C36 C40 120.6(12) . . ?
C48 C36 H36 119.7 . . ?
C40 C36 H36 119.7 . . ?
N9 C37 C48 121.7(11) . . ?
N9 C37 H37 119.1 . . ?
C48 C37 H37 119.1 . . ?
N3 C38 C41 121.3(10) . . ?
N3 C38 H38 119.3 . . ?
C41 C38 H38 119.3 . . ?
N9 C39 C40 124.3(9) . . ?
N9 C39 H39 117.8 . . ?
C40 C39 H39 117.8 . . ?
C39 C40 C36 115.2(11) . . ?
C39 C40 Si5 123.4(8) . . ?
C36 C40 Si5 121.3(9) . . ?
C16 C41 C38 118.3(12) . . ?
C16 C41 H41 120.9 . . ?
C38 C41 H41 120.9 . . ?
F7 C42 F10 109.3(11) . . ?
F7 C42 F11 108.2(12) . . ?
F10 C42 F11 105.8(12) . . ?
F7 C42 C15 110.8(13) . . ?
F10 C42 C15 111.4(12) . . ?
F11 C42 C15 111.3(10) . . ?
C52 C43 Si3 118.3(11) . . ?
C52 C43 H43A 107.7 . . ?
Si3 C43 H43A 107.7 . . ?
C52 C43 H43B 107.7 . . ?
Si3 C43 H43B 107.7 . . ?
H43A C43 H43B 107.1 . . ?
C77 C44 C10 121(2) . . ?
C77 C44 H44A 107.0 . . ?
C10 C44 H44A 107.0 . . ?
C77 C44 H44B 107.0 . . ?
C10 C44 H44B 107.0 . . ?
H44A C44 H44B 106.8 . . ?
N4 C45 C12 119.1(11) . . ?
N4 C45 H45 120.5 . . ?
C12 C45 H45 120.5 . . ?
Si7 C46 H46A 109.5 . . ?
Si7 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si7 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C47 C56 125.9(15) . . ?
C35 C47 H47 117.0 . . ?
C56 C47 H47 117.0 . . ?
C36 C48 C37 118.0(10) . . ?
C36 C48 H48 121.0 . . ?
C37 C48 H48 121.0 . . ?
C14 C49 C11 118.8(12) . . ?
C14 C49 H49 120.6 . . ?
C11 C49 H49 120.6 . . ?
C78 C50 C57 113.1(16) . . ?
C78 C50 H50A 109.0 . . ?
C57 C50 H50A 109.0 . . ?
C78 C50 H50B 109.0 . . ?
C57 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C80 C52 C43 117.6(14) . . ?
C80 C52 H52A 107.9 . . ?
C43 C52 H52A 107.9 . . ?
C80 C52 H52B 107.9 . . ?
C43 C52 H52B 107.9 . . ?
H52A C52 H52B 107.2 . . ?
N11 C53 C55 124.5(13) . . ?
N11 C53 H53 117.8 . . ?
C55 C53 H53 117.8 . . ?
N11 C54 C26 125.9(11) . . ?
N11 C54 H54 117.0 . . ?
C26 C54 H54 117.0 . . ?
C75 C55 C53 116.8(15) . . ?
C75 C55 H55 121.6 . . ?
C53 C55 H55 121.6 . . ?
C12 C56 C47 114.6(13) . . ?
C12 C56 H56 122.7 . . ?
C47 C56 H56 122.7 . . ?
C50 C57 Si2 112.5(11) . . ?
C50 C57 H57A 109.1 . . ?
Si2 C57 H57A 109.1 . . ?
C50 C57 H57B 109.1 . . ?
Si2 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C59 C58 C73 119.7(13) . . ?
C59 C58 H58 120.1 . . ?
C73 C58 H58 120.1 . . ?
C58 C59 C70 122.8(13) . . ?
C58 C59 H59 118.6 . . ?
C70 C59 H59 118.6 . . ?
N6 C60 C70 124.6(11) . . ?
N6 C60 H60 117.7 . . ?
C70 C60 H60 117.7 . . ?
C1 C61 Si1 114.7(11) . . ?
C1 C61 H61A 108.6 . . ?
Si1 C61 H61A 108.6 . . ?
C1 C61 H61B 108.6 . . ?
Si1 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C3 C62 C2 120.7(12) . . ?
C3 C62 H62 119.7 . . ?
C2 C62 H62 119.7 . . ?
C71 C63 Si5 114.2(9) . . ?
C71 C63 H63A 108.7 . . ?
Si5 C63 H63A 108.7 . . ?
C71 C63 H63B 108.7 . . ?
Si5 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
N10 C64 C30 126.5(10) . . ?
N10 C64 H64 116.7 . . ?
C30 C64 H64 116.7 . . ?
N2 C65 C66 125.9(10) . . ?
N2 C65 H65 117.0 . . ?
C66 C65 H65 117.0 . . ?
C67 C66 C65 111.6(11) . . ?
C67 C66 Si2 124.8(10) . . ?
C65 C66 Si2 123.1(9) . . ?
C68 C67 C66 122.9(13) . . ?
C68 C67 H67 118.5 . . ?
C66 C67 H67 118.5 . . ?
C67 C68 C25 118.2(12) . . ?
C67 C68 H68 120.9 . . ?
C25 C68 H68 120.9 . . ?
C21 C69 C23 116.7(10) . . ?
C21 C69 Si5 122.8(10) . . ?
C23 C69 Si5 120.4(9) . . ?
C60 C70 C59 111.7(14) . . ?
C60 C70 Si2 123.6(10) . . ?
C59 C70 Si2 124.6(10) . . ?
C83 C71 C63 113.3(12) . . ?
C83 C71 H71A 108.9 . . ?
C63 C71 H71A 108.9 . . ?
C83 C71 H71B 108.9 . . ?
C63 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
Si3 C72 H72A 109.5 . . ?
Si3 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si3 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N6 C73 C58 121.4(15) . . ?
N6 C73 H73 119.3 . . ?
C58 C73 H73 119.3 . . ?
Si4 C74 H74A 109.5 . . ?
Si4 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si4 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C26 C75 C55 120.9(13) . . ?
C26 C75 H75 119.6 . . ?
C55 C75 H75 119.6 . . ?
C9 C76 C8 119.1(14) . . ?
C9 C76 H76 120.5 . . ?
C8 C76 H76 120.5 . . ?
C44 C77 Si7 119.1(14) . . ?
C44 C77 H77A 107.5 . . ?
Si7 C77 H77A 107.5 . . ?
C44 C77 H77B 107.5 . . ?
Si7 C77 H77B 107.5 . . ?
H77A C77 H77B 107.0 . . ?
F5 C78 F4 108(2) . . ?
F5 C78 F12 97.6(16) . . ?
F4 C78 F12 104.3(17) . . ?
F5 C78 C50 113.2(19) . . ?
F4 C78 C50 117.9(18) . . ?
F12 C78 C50 113.4(19) . . ?
F15 C80 F3 108.4(19) . . ?
F15 C80 C52 116.6(17) . . ?
F3 C80 C52 113.2(14) . . ?
F15 C80 F16 108.4(14) . . ?
F3 C80 F16 99.0(16) . . ?
C52 C80 F16 109.8(18) . . ?
C11 C81 C13 112.8(11) . . ?
C11 C81 Si7 123.3(9) . . ?
C13 C81 Si7 123.5(8) . . ?
Si1 C82 H82A 109.5 . . ?
Si1 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si1 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
F1 C83 F14 107.1(15) . . ?
F1 C83 F13 110.7(16) . . ?
F14 C83 F13 105.0(12) . . ?
F1 C83 C71 113.6(13) . . ?
F14 C83 C71 110.8(15) . . ?
F13 C83 C71 109.2(13) . . ?
Si5 C84 H84A 109.5 . . ?
Si5 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si5 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
F18 C85 F17 108(2) . . ?
F18 C85 F2 105.3(17) . . ?
F17 C85 F2 103.8(18) . . ?
F18 C85 C1 115.3(19) . . ?
F17 C85 C1 114.5(18) . . ?
F2 C85 C1 108.3(19) . . ?

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
C62 C3 C4 C5 5(2) . . . . ?
C62 C3 C4 Si3 -173.2(11) . . . . ?
C19 Si3 C4 C5 95.3(10) . . . . ?
C43 Si3 C4 C5 -25.2(12) . . . . ?
C72 Si3 C4 C5 -145.6(11) . . . . ?
C19 Si3 C4 C3 -87.0(12) . . . . ?
C43 Si3 C4 C3 152.5(12) . . . . ?
C72 Si3 C4 C3 32.0(13) . . . . ?
C3 C4 C5 N12 -2.8(18) . . . . ?
Si3 C4 C5 N12 175.1(9) . . . . ?
C34 N1 C6 C31 -2.3(17) . . . . ?
Ni2 N1 C6 C31 171.9(10) . . . . ?
C8 N5 C7 C19 3.1(17) . . . . ?
Ni3 N5 C7 C19 -173.6(9) . . . . ?
C7 N5 C8 C76 -2.1(19) . . . . ?
Ni3 N5 C8 C76 174.8(12) . . . . ?
C4 C5 N12 C2 -1.5(17) . . . . ?
C4 C5 N12 Ni1 175.1(9) . . . . ?
C62 C2 N12 C5 4.2(19) . . . . ?
C62 C2 N12 Ni1 -172.4(11) . . . . ?
C14 N13 C13 C81 1.9(16) . . . . ?
Ni1 N13 C13 C81 177.1(8) . . . . ?
C13 N13 C14 C49 -0.7(17) . . . . ?
Ni1 N13 C14 C49 -175.7(10) . . . . ?
C41 C16 C17 C18 -0.5(18) . . . . ?
C41 C16 C17 Si4 176.8(11) . . . . ?
C28 Si4 C17 C16 161.5(10) . . . . ?
C22 Si4 C17 C16 -76.2(11) . . . . ?
C74 Si4 C17 C16 42.7(11) . . . . ?
C28 Si4 C17 C18 -21.3(9) . . . . ?
C22 Si4 C17 C18 100.9(8) . . . . ?
C74 Si4 C17 C18 -140.1(8) . . . . ?
C38 N3 C18 C17 2.5(13) . . . . ?
Ni1 N3 C18 C17 -173.6(7) . . . . ?
C16 C17 C18 N3 0.2(14) . . . . ?
Si4 C17 C18 N3 -177.3(7) . . . . ?
N5 C7 C19 C9 -0.4(19) . . . . ?
N5 C7 C19 Si3 -179.9(9) . . . . ?
C76 C9 C19 C7 -3(2) . . . . ?
C76 C9 C19 Si3 176.3(14) . . . . ?
C43 Si3 C19 C7 89.4(11) . . . . ?
C4 Si3 C19 C7 -27.2(11) . . . . ?
C72 Si3 C19 C7 -146.9(10) . . . . ?
C43 Si3 C19 C9 -90.1(13) . . . . ?
C4 Si3 C19 C9 153.3(12) . . . . ?
C72 Si3 C19 C9 33.7(14) . . . . ?
C21 N7 C20 C24 -0.5(19) . . . . ?
Ni3 N7 C20 C24 -176.1(11) . . . . ?
C20 N7 C21 C69 4.2(16) . . . . ?
Ni3 N7 C21 C69 179.7(8) . . . . ?
C42 C15 C22 Si4 -171.3(9) . . . . ?
C17 Si4 C22 C15 173.0(9) . . . . ?
C28 Si4 C22 C15 -65.8(10) . . . . ?
C74 Si4 C22 C15 54.6(11) . . . . ?
C69 C23 C24 C20 0(2) . . . . ?
N7 C20 C24 C23 -1(2) . . . . ?
C65 N2 C25 C68 1(2) . . . . ?
Ni2 N2 C25 C68 -175.6(14) . . . . ?
C64 N10 C27 C28 0.1(14) . . . . ?
Ni2 N10 C27 C28 176.3(7) . . . . ?
N10 C27 C28 C29 -3.7(15) . . . . ?
N10 C27 C28 Si4 175.9(7) . . . . ?
C17 Si4 C28 C29 -88.0(8) . . . . ?
C22 Si4 C28 C29 153.3(8) . . . . ?
C74 Si4 C28 C29 31.6(10) . . . . ?
C17 Si4 C28 C27 92.4(9) . . . . ?
C22 Si4 C28 C27 -26.4(10) . . . . ?
C74 Si4 C28 C27 -148.0(8) . . . . ?
C27 C28 C29 C30 2.6(14) . . . . ?
Si4 C28 C29 C30 -177.1(7) . . . . ?
C28 C29 C30 C64 1.7(14) . . . . ?
N1 C6 C31 C32 3(2) . . . . ?
C6 C31 C32 C33 -1(2) . . . . ?
C31 C32 C33 C34 -1.2(18) . . . . ?
C31 C32 C33 Si1 -177.2(10) . . . . ?
C61 Si1 C33 C34 98.1(10) . . . . ?
C82 Si1 C33 C34 -141.2(10) . . . . ?
C26 Si1 C33 C34 -22.8(11) . . . . ?
C61 Si1 C33 C32 -86.1(11) . . . . ?
C82 Si1 C33 C32 34.6(12) . . . . ?
C26 Si1 C33 C32 153.0(10) . . . . ?
C6 N1 C34 C33 -0.1(17) . . . . ?
Ni2 N1 C34 C33 -173.9(9) . . . . ?
C32 C33 C34 N1 1.9(18) . . . . ?
Si1 C33 C34 N1 177.8(9) . . . . ?
C45 N4 C35 C47 2(2) . . . . ?
Ni2 N4 C35 C47 179.9(14) . . . . ?
C39 N9 C37 C48 6.4(19) . . . . ?
Ni1 N9 C37 C48 177.7(10) . . . . ?
C18 N3 C38 C41 -4.9(15) . . . . ?
Ni1 N3 C38 C41 171.3(9) . . . . ?
C37 N9 C39 C40 -2.7(19) . . . . ?
Ni1 N9 C39 C40 -173.9(10) . . . . ?
N9 C39 C40 C36 -0.1(19) . . . . ?
N9 C39 C40 Si5 -179.0(10) . . . . ?
C48 C36 C40 C39 -1(2) . . . . ?
C48 C36 C40 Si5 178.0(12) . . . . ?
C63 Si5 C40 C39 106.8(11) . . . . ?
C84 Si5 C40 C39 -132.2(11) . . . . ?
C69 Si5 C40 C39 -13.9(13) . . . . ?
C63 Si5 C40 C36 -72.1(12) . . . . ?
C84 Si5 C40 C36 48.9(13) . . . . ?
C69 Si5 C40 C36 167.3(11) . . . . ?
C17 C16 C41 C38 -2(2) . . . . ?
N3 C38 C41 C16 4.5(19) . . . . ?
C22 C15 C42 F7 66.5(15) . . . . ?
C22 C15 C42 F10 -171.6(11) . . . . ?
C22 C15 C42 F11 -53.9(17) . . . . ?
C19 Si3 C43 C52 86.3(15) . . . . ?
C4 Si3 C43 C52 -155.4(14) . . . . ?
C72 Si3 C43 C52 -36.0(17) . . . . ?
F9 C10 C44 C77 -170(2) . . . . ?
F6 C10 C44 C77 54(3) . . . . ?
F8 C10 C44 C77 -53(4) . . . . ?
C35 N4 C45 C12 2.4(17) . . . . ?
Ni2 N4 C45 C12 -175.5(8) . . . . ?
C56 C12 C45 N4 -1.1(19) . . . . ?
Si7 C12 C45 N4 179.0(8) . . . . ?
N4 C35 C47 C56 -8(3) . . . . ?
C40 C36 C48 C37 4(2) . . . . ?
N9 C37 C48 C36 -7(2) . . . . ?
N13 C14 C49 C11 -1(2) . . . . ?
C81 C11 C49 C14 1.3(19) . . . . ?
Si3 C43 C52 C80 -172.5(15) . . . . ?
C54 N11 C53 C55 3(2) . . . . ?
Ni3 N11 C53 C55 -173.8(12) . . . . ?
C53 N11 C54 C26 0.5(18) . . . . ?
Ni3 N11 C54 C26 177.7(9) . . . . ?
C75 C26 C54 N11 1(2) . . . . ?
Si1 C26 C54 N11 177.2(9) . . . . ?
N11 C53 C55 C75 -8(3) . . . . ?
C45 C12 C56 C47 -4(3) . . . . ?
Si7 C12 C56 C47 175.7(15) . . . . ?
C35 C47 C56 C12 9(3) . . . . ?
C78 C50 C57 Si2 167.2(15) . . . . ?
C70 Si2 C57 C50 62.6(13) . . . . ?
C66 Si2 C57 C50 -176.9(12) . . . . ?
C51 Si2 C57 C50 -54.9(15) . . . . ?
C73 C58 C59 C70 0(2) . . . . ?
C73 N6 C60 C70 5.0(16) . . . . ?
Ni3 N6 C60 C70 -174.5(8) . . . . ?
C85 C1 C61 Si1 -166.4(15) . . . . ?
C33 Si1 C61 C1 174.5(10) . . . . ?
C82 Si1 C61 C1 56.4(12) . . . . ?
C26 Si1 C61 C1 -65.3(11) . . . . ?
C4 C3 C62 C2 -2(2) . . . . ?
N12 C2 C62 C3 -2(2) . . . . ?
C40 Si5 C63 C71 179.2(8) . . . . ?
C84 Si5 C63 C71 62.0(10) . . . . ?
C69 Si5 C63 C71 -58.9(9) . . . . ?
C27 N10 C64 C30 5.1(15) . . . . ?
Ni2 N10 C64 C30 -171.1(8) . . . . ?
C29 C30 C64 N10 -6.0(16) . . . . ?
C25 N2 C65 C66 7(2) . . . . ?
Ni2 N2 C65 C66 -176.2(12) . . . . ?
N2 C65 C66 C67 -15(2) . . . . ?
N2 C65 C66 Si2 172.6(12) . . . . ?
C70 Si2 C66 C67 -93.8(18) . . . . ?
C51 Si2 C66 C67 25(2) . . . . ?
C57 Si2 C66 C67 146.9(17) . . . . ?
C70 Si2 C66 C65 78.0(15) . . . . ?
C51 Si2 C66 C65 -163.2(15) . . . . ?
C57 Si2 C66 C65 -41.3(16) . . . . ?
C65 C66 C67 C68 15(3) . . . . ?
Si2 C66 C67 C68 -172.5(17) . . . . ?
C66 C67 C68 C25 -9(3) . . . . ?
N2 C25 C68 C67 0(3) . . . . ?
N7 C21 C69 C23 -5.6(17) . . . . ?
N7 C21 C69 Si5 173.5(8) . . . . ?
C24 C23 C69 C21 3.3(18) . . . . ?
C24 C23 C69 Si5 -175.9(10) . . . . ?
N6 C60 C70 C59 -1.1(16) . . . . ?
N6 C60 C70 Si2 176.0(8) . . . . ?
C58 C59 C70 C60 -1.2(18) . . . . ?
C58 C59 C70 Si2 -178.2(11) . . . . ?
C66 Si2 C70 C60 -13.8(11) . . . . ?
C51 Si2 C70 C60 -135.1(10) . . . . ?
C57 Si2 C70 C60 104.8(10) . . . . ?
C66 Si2 C70 C59 162.8(10) . . . . ?
C51 Si2 C70 C59 41.5(12) . . . . ?
C57 Si2 C70 C59 -78.5(11) . . . . ?
Si5 C63 C71 C83 -168.6(10) . . . . ?
C60 N6 C73 C58 -6.6(16) . . . . ?
Ni3 N6 C73 C58 173.0(9) . . . . ?
C59 C58 C73 N6 4.4(19) . . . . ?
C54 C26 C75 C55 -5(2) . . . . ?
Si1 C26 C75 C55 178.0(14) . . . . ?
C53 C55 C75 C26 9(3) . . . . ?
C19 C9 C76 C8 4(3) . . . . ?
N5 C8 C76 C9 -1(3) . . . . ?
C10 C44 C77 Si7 166.7(19) . . . . ?
C57 C50 C78 F5 -72(3) . . . . ?
C57 C50 C78 F4 55(3) . . . . ?
C57 C50 C78 F12 177.7(17) . . . . ?
C43 C52 C80 F15 177.5(19) . . . . ?
C43 C52 C80 F3 51(3) . . . . ?
C43 C52 C80 F16 -59(2) . . . . ?
C49 C11 C81 C13 -0.3(16) . . . . ?
C49 C11 C81 Si7 -172.6(9) . . . . ?
N13 C13 C81 C11 -1.4(15) . . . . ?
N13 C13 C81 Si7 170.9(8) . . . . ?
C46 Si7 C81 C11 21.7(12) . . . . ?
C12 Si7 C81 C11 -95.9(10) . . . . ?
C77 Si7 C81 C11 144.0(10) . . . . ?
C46 Si7 C81 C13 -149.8(9) . . . . ?
C12 Si7 C81 C13 92.6(10) . . . . ?
C77 Si7 C81 C13 -27.5(11) . . . . ?
C63 C71 C83 F1 -56.5(17) . . . . ?
C63 C71 C83 F14 -177.2(11) . . . . ?
C63 C71 C83 F13 67.6(17) . . . . ?
C61 C1 C85 F18 -168.7(17) . . . . ?
C61 C1 C85 F17 64(2) . . . . ?
C61 C1 C85 F2 -51(2) . . . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.066























####################################################################### 
# 
# 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_NiBr2_L2
_database_code_depnum_ccdc_archive 'CCDC 2204660'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;


_vrf_PLAT260_NiBr2_L2            
; 
RESPONSE: Caused by highly dispersed anion.
;
_vrf_PLAT341_NiBr2_L2            
; 
RESPONSE: The crystals all showed strong diffuse scattering in the 
form of diffuse Bragg peaks and scattering between them. 
As the model does not account for this type of disorder this is 
results in low bond precision.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H144  N12 Ni3 O6 Si6, 6Br, 38(H2O)'
_chemical_formula_sum            'C102 H220 Br6 N12 Ni3 O44 Si6'
_chemical_formula_weight         3143.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0044 0.0021 '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 0.0084 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0141 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0985 0.0871 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3238 1.3214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.7259 2.8753 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   31.291(4)
_cell_length_b                   31.291(4)
_cell_length_c                   31.796(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31132(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    457515
_cell_measurement_theta_min      0.447
_cell_measurement_theta_max      33.858

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             13168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.542
_shelx_estimated_absorpt_T_min   0.430
_shelx_estimated_absorpt_T_max   0.630
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.780
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            201340
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.406
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        27.905
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             28460
_reflns_number_gt                18768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1144P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6886 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         28460
_refine_ls_number_parameters     1254
_refine_ls_number_restraints     1972
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.999
_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
Br1 Br 0.30016(3) 0.76053(3) 0.76117(3) 0.0838(3) Uani 1 1 d . . . . .
Br2 Br 0.35530(3) 0.65821(3) 0.65099(3) 0.0862(3) Uani 1 1 d . . . . .
Br3 Br 0.56107(10) 0.84731(9) 0.59328(9) 0.1372(14) Uani 0.525(5) 1 d . . P . .
Br4 Br 0.06480(8) 0.63774(13) 0.72681(12) 0.217(2) Uani 0.635(6) 1 d . . P . .
Br5 Br 0.1199(4) 0.9607(2) 0.6417(3) 0.404(8) Uani 0.528(9) 1 d . U P . .
Br6 Br 0.0467(3) 1.0017(3) 0.6766(2) 0.203(5) Uani 0.281(6) 1 d . . P . .
Br7 Br 0.3452(7) 0.6036(7) 1.0482(7) 0.726(18) Uani 0.605(13) 1 d . U P . .
Br8 Br 0.2373(10) 0.5146(5) 0.9060(4) 0.94(3) Uani 0.607(9) 1 d . . P . .
Br9 Br 0.5115(3) 0.8340(3) 0.5232(4) 0.327(8) Uani 0.391(8) 1 d . . P . .
Br10 Br 0.1064(4) 0.6851(6) 0.5212(5) 0.405(11) Uani 0.401(8) 1 d . . P . .
Ni1 Ni 0.33113(3) 0.80926(3) 0.62007(3) 0.0737(3) Uani 1 1 d . . . . .
Ni2 Ni 0.43314(3) 0.68361(4) 0.78123(4) 0.0906(3) Uani 1 1 d . . . . .
Ni3 Ni 0.21791(3) 0.63736(3) 0.71903(4) 0.0791(3) Uani 1 1 d . . . . .
Si1 Si 0.48933(8) 0.70922(8) 0.60652(10) 0.0972(8) Uani 1 1 d . U . . .
Si2 Si 0.36612(10) 0.52233(8) 0.71554(17) 0.1374(15) Uani 1 1 d . U . . .
Si1A Si 0.25274(9) 0.66031(9) 0.53930(8) 0.0929(8) Uani 1 1 d . U . . .
Si3 Si 0.27988(11) 0.67901(11) 0.88850(9) 0.1072(9) Uani 1 1 d . U . . .
Si5 Si 0.40505(7) 0.86814(8) 0.77985(9) 0.0859(7) Uani 1 1 d . U . . .
Si6 Si 0.16822(8) 0.81828(9) 0.71080(10) 0.0980(8) Uani 1 1 d . U . . .
O1 O 0.1624(2) 0.5995(2) 0.7250(2) 0.108(2) Uani 1 1 d . . . . .
O2 O 0.27334(16) 0.67353(16) 0.71254(18) 0.0789(14) Uani 1 1 d . . . . .
O3 O 0.3341(2) 0.8599(2) 0.5760(2) 0.1008(18) Uani 1 1 d . . . . .
O4 O 0.32735(18) 0.75893(16) 0.66321(17) 0.0772(13) Uani 1 1 d . . . . .
O5 O 0.37979(16) 0.69609(18) 0.74398(18) 0.0794(14) Uani 1 1 d . . . . .
O6 O 0.4889(2) 0.6725(3) 0.8187(3) 0.139(3) Uani 1 1 d . . . . .
N1A N 0.2800(2) 0.7806(2) 0.5859(2) 0.0819(17) Uani 1 1 d . U . . .
N1B N 0.1817(2) 0.6873(2) 0.6916(2) 0.0828(18) Uani 1 1 d . U . . .
N1C N 0.2074(2) 0.6636(2) 0.7792(2) 0.0849(18) Uani 1 1 d . U . . .
N1D N 0.4242(2) 0.7419(3) 0.8128(3) 0.092(2) Uani 1 1 d . U . . .
N1E N 0.3755(2) 0.7749(2) 0.5846(2) 0.0806(17) Uani 1 1 d . U . . .
N1F N 0.2547(2) 0.5875(2) 0.7451(2) 0.0848(18) Uani 1 1 d . U . . .
N2A N 0.2270(2) 0.6120(2) 0.6581(2) 0.0827(18) Uani 1 1 d . U . . .
N2B N 0.2854(2) 0.8443(2) 0.6553(2) 0.0810(17) Uani 1 1 d . U . . .
N2C N 0.3916(3) 0.6524(3) 0.8246(3) 0.102(2) Uani 1 1 d . U . . .
N2D N 0.3812(2) 0.83640(19) 0.6550(2) 0.0738(16) Uani 1 1 d . U . . .
N2E N 0.4724(2) 0.7142(2) 0.7362(3) 0.096(2) Uani 1 1 d . U . . .
C1A C 0.2454(3) 0.8029(3) 0.5731(3) 0.092(2) Uani 1 1 d . U . . .
H1A H 0.245030 0.832449 0.578201 0.111 Uiso 1 1 calc R U . . .
C1B C 0.1567(3) 0.6816(3) 0.6589(3) 0.098(3) Uani 1 1 d . U . . .
H1B H 0.153978 0.653657 0.648467 0.118 Uiso 1 1 calc R U . . .
C1C C 0.1677(3) 0.6682(3) 0.7927(3) 0.102(3) Uani 1 1 d . U . . .
H1C H 0.144885 0.665622 0.773704 0.122 Uiso 1 1 calc R U . . .
C1D C 0.4313(4) 0.7432(4) 0.8530(4) 0.113(3) Uani 1 1 d . U . . .
H1D H 0.437332 0.717598 0.867239 0.135 Uiso 1 1 calc R U . . .
C1E C 0.3764(4) 0.7797(3) 0.5422(3) 0.099(3) Uani 1 1 d . U . . .
H1E H 0.353261 0.793400 0.528922 0.119 Uiso 1 1 calc R U . . .
C1F C 0.2444(3) 0.5697(3) 0.7817(4) 0.100(3) Uani 1 1 d . U . . .
H1F H 0.218688 0.577635 0.794842 0.121 Uiso 1 1 calc R U . . .
C2A C 0.2107(3) 0.7854(4) 0.5532(3) 0.107(3) Uani 1 1 d . U . . .
H2A H 0.187487 0.802753 0.545501 0.128 Uiso 1 1 calc R U . . .
C2B C 0.1342(3) 0.7131(4) 0.6388(4) 0.110(3) Uani 1 1 d . U . . .
H2B H 0.116175 0.707023 0.615918 0.132 Uiso 1 1 calc R U . . .
C2C C 0.1593(4) 0.6772(4) 0.8357(3) 0.112(3) Uani 1 1 d . U . . .
H2C H 0.131097 0.681595 0.844888 0.135 Uiso 1 1 calc R U . . .
C2D C 0.4304(4) 0.7809(5) 0.8758(4) 0.125(4) Uani 1 1 d . U . . .
H2D H 0.433993 0.781260 0.905199 0.150 Uiso 1 1 calc R U . . .
C2E C 0.4100(4) 0.7654(4) 0.5177(3) 0.104(3) Uani 1 1 d . U . . .
H2E H 0.410030 0.769899 0.488467 0.124 Uiso 1 1 calc R U . . .
C2F C 0.2706(4) 0.5398(3) 0.8009(4) 0.112(3) Uani 1 1 d . U . . .
H2F H 0.262192 0.529069 0.827273 0.135 Uiso 1 1 calc R U . . .
C3A C 0.2102(4) 0.7429(4) 0.5447(3) 0.100(3) Uani 1 1 d . U . . .
H3A H 0.186084 0.729991 0.532411 0.120 Uiso 1 1 calc R U . . .
C3B C 0.1391(3) 0.7537(4) 0.6535(4) 0.116(3) Uani 1 1 d . U . . .
H3B H 0.124469 0.776325 0.640487 0.139 Uiso 1 1 calc R U . . .
C3C C 0.1922(4) 0.6793(4) 0.8634(4) 0.116(3) Uani 1 1 d . U . . .
H3C H 0.186447 0.684152 0.892067 0.139 Uiso 1 1 calc R U . . .
C3D C 0.4240(3) 0.8182(4) 0.8531(4) 0.106(3) Uani 1 1 d . U . . .
H3D H 0.425611 0.844615 0.867037 0.127 Uiso 1 1 calc R U . . .
C3E C 0.4434(4) 0.7442(3) 0.5369(4) 0.104(3) Uani 1 1 d . U . . .
H3E H 0.466493 0.734296 0.520681 0.125 Uiso 1 1 calc R U . . .
C3F C 0.3075(4) 0.5252(3) 0.7841(4) 0.116(3) Uani 1 1 d . U . . .
H3F H 0.324587 0.504743 0.797688 0.139 Uiso 1 1 calc R U . . .
C4A C 0.2480(3) 0.7178(3) 0.5551(3) 0.085(2) Uani 1 1 d . U . . .
C4B C 0.1655(3) 0.7617(3) 0.6876(3) 0.089(2) Uani 1 1 d . U . . .
C4C C 0.2345(3) 0.6744(3) 0.8502(3) 0.097(3) Uani 1 1 d . U . . .
C4D C 0.4152(3) 0.8176(3) 0.8106(3) 0.087(2) Uani 1 1 d . U . . .
C4E C 0.4430(3) 0.7377(3) 0.5790(3) 0.089(2) Uani 1 1 d . U . . .
C4F C 0.3183(3) 0.5426(3) 0.7452(4) 0.116(3) Uani 1 1 d . U . . .
C5A C 0.2796(3) 0.7395(3) 0.5757(3) 0.086(2) Uani 1 1 d . U . . .
H5A H 0.303732 0.723514 0.583457 0.104 Uiso 1 1 calc R U . . .
C5B C 0.1862(2) 0.7284(3) 0.7041(3) 0.087(2) Uani 1 1 d . U . . .
H5B H 0.205444 0.734015 0.726146 0.104 Uiso 1 1 calc R U . . .
C5C C 0.2399(3) 0.6673(3) 0.8074(3) 0.087(2) Uani 1 1 d . U . . .
H5C H 0.268047 0.664852 0.797236 0.104 Uiso 1 1 calc R U . . .
C5D C 0.4160(2) 0.7778(3) 0.7919(3) 0.082(2) Uani 1 1 d . U . . .
H5D H 0.410303 0.775981 0.762950 0.099 Uiso 1 1 calc R U . . .
C5E C 0.4086(3) 0.7544(3) 0.6009(3) 0.083(2) Uani 1 1 d . U . . .
H5E H 0.408804 0.750877 0.630239 0.100 Uiso 1 1 calc R U . . .
C5F C 0.2906(3) 0.5744(3) 0.7285(3) 0.093(3) Uani 1 1 d . U . . .
H5F H 0.298929 0.587362 0.703153 0.111 Uiso 1 1 calc R U . . .
C6A C 0.2377(2) 0.6361(3) 0.6252(3) 0.075(2) Uani 1 1 d . U . . .
H6A H 0.247715 0.663891 0.630683 0.089 Uiso 1 1 calc R U . . .
C6B C 0.2510(3) 0.8256(3) 0.6715(3) 0.083(2) Uani 1 1 d . U . . .
H6B H 0.250156 0.795586 0.671171 0.100 Uiso 1 1 calc R U . . .
C6C C 0.4017(4) 0.6130(4) 0.8389(4) 0.123(4) Uani 1 1 d . U . . .
H6C H 0.427393 0.600069 0.830300 0.148 Uiso 1 1 calc R U . . .
C6D C 0.3790(2) 0.8416(2) 0.6970(3) 0.0692(18) Uani 1 1 d . U . . .
H6D H 0.353455 0.833758 0.710387 0.083 Uiso 1 1 calc R U . . .
C6E C 0.4695(3) 0.7065(3) 0.6950(4) 0.090(2) Uani 1 1 d . U . . .
H6E H 0.449579 0.685686 0.686636 0.108 Uiso 1 1 calc R U . . .
C7A C 0.2351(3) 0.6239(3) 0.5842(3) 0.088(2) Uani 1 1 d . U . . .
C7B C 0.2162(3) 0.8467(3) 0.6888(3) 0.087(2) Uani 1 1 d . U . . .
C7C C 0.3749(4) 0.5916(4) 0.8661(4) 0.131(4) Uani 1 1 d . U . . .
H7C H 0.382475 0.564295 0.875927 0.158 Uiso 1 1 calc R U . . .
C7D C 0.4117(2) 0.8575(2) 0.7219(3) 0.079(2) Uani 1 1 d . U . . .
C7E C 0.4927(3) 0.7260(3) 0.6633(3) 0.094(2) Uani 1 1 d . U . . .
C8A C 0.2200(3) 0.5832(3) 0.5759(3) 0.103(3) Uani 1 1 d . U . . .
H8A H 0.217193 0.573473 0.548003 0.123 Uiso 1 1 calc R U . . .
C8B C 0.2195(4) 0.8909(3) 0.6881(4) 0.113(3) Uani 1 1 d . U . . .
H8B H 0.197001 0.907446 0.698870 0.135 Uiso 1 1 calc R U . . .
C8C C 0.3386(4) 0.6090(4) 0.8784(4) 0.119(3) Uani 1 1 d . U . . .
H8C H 0.319622 0.592967 0.894958 0.143 Uiso 1 1 calc R U . . .
C8D C 0.4495(3) 0.8666(3) 0.7012(4) 0.103(3) Uani 1 1 d . U . . .
H8D H 0.473431 0.875583 0.716800 0.124 Uiso 1 1 calc R U . . .
C8E C 0.5212(3) 0.7581(3) 0.6770(4) 0.109(3) Uani 1 1 d . U . . .
H8E H 0.537992 0.773118 0.657443 0.131 Uiso 1 1 calc R U . . .
C9A C 0.2092(3) 0.5575(3) 0.6088(3) 0.101(3) Uani 1 1 d . U . . .
H9A H 0.199559 0.529436 0.603887 0.121 Uiso 1 1 calc R U . . .
C9B C 0.2550(4) 0.9110(3) 0.6719(4) 0.117(3) Uani 1 1 d . U . . .
H9B H 0.256929 0.940935 0.671470 0.141 Uiso 1 1 calc R U . . .
C9C C 0.3280(3) 0.6505(4) 0.8674(3) 0.099(3) Uani 1 1 d . U . . .
C9D C 0.4526(3) 0.8627(4) 0.6590(4) 0.106(3) Uani 1 1 d . U . . .
H9D H 0.477890 0.870680 0.645070 0.127 Uiso 1 1 calc R U . . .
C9E C 0.5242(3) 0.7672(4) 0.7184(4) 0.114(3) Uani 1 1 d . U . . .
H9E H 0.542661 0.788977 0.727493 0.137 Uiso 1 1 calc R U . . .
C10A C 0.2125(3) 0.5726(3) 0.6487(3) 0.092(2) Uani 1 1 d . U . . .
H10A H 0.204097 0.554613 0.670907 0.110 Uiso 1 1 calc R U . . .
C10B C 0.2877(3) 0.8857(3) 0.6564(3) 0.094(3) Uani 1 1 d . U . . .
H10B H 0.312547 0.899115 0.646342 0.112 Uiso 1 1 calc R U . . .
C10C C 0.3556(3) 0.6695(3) 0.8387(3) 0.091(2) Uani 1 1 d . U . . .
H10C H 0.348047 0.696636 0.828414 0.109 Uiso 1 1 calc R U . . .
C10D C 0.4187(3) 0.8471(3) 0.6366(3) 0.091(2) Uani 1 1 d . U . . .
H10D H 0.421618 0.843650 0.607352 0.110 Uiso 1 1 calc R U . . .
C10E C 0.5017(3) 0.7459(3) 0.7461(5) 0.115(3) Uani 1 1 d . U . . .
H10E H 0.505587 0.752538 0.774673 0.138 Uiso 1 1 calc R U . . .
C11A C 0.2200(4) 0.6470(4) 0.4929(3) 0.130(4) Uani 1 1 d . U . . .
H11A H 0.190068 0.651941 0.499251 0.195 Uiso 1 1 calc R U . . .
H11B H 0.224191 0.617237 0.485547 0.195 Uiso 1 1 calc R U . . .
H11C H 0.228464 0.664939 0.469411 0.195 Uiso 1 1 calc R U . . .
C11B C 0.1194(3) 0.8498(4) 0.6954(5) 0.135(4) Uani 1 1 d . U . . .
H11D H 0.094523 0.831334 0.696175 0.203 Uiso 1 1 calc R U . . .
H11E H 0.123098 0.860982 0.667197 0.203 Uiso 1 1 calc R U . . .
H11F H 0.115495 0.873276 0.714940 0.203 Uiso 1 1 calc R U . . .
C11C C 0.2633(4) 0.6492(6) 0.9349(4) 0.150(5) Uani 1 1 d . U . . .
H11G H 0.283342 0.654311 0.957583 0.225 Uiso 1 1 calc R U . . .
H11H H 0.262564 0.618947 0.928386 0.225 Uiso 1 1 calc R U . . .
H11I H 0.234989 0.658548 0.943436 0.225 Uiso 1 1 calc R U . . .
C11D C 0.4453(3) 0.9082(3) 0.7967(3) 0.106(3) Uani 1 1 d . U . . .
H11J H 0.450362 0.928308 0.774036 0.159 Uiso 1 1 calc R U . . .
H11K H 0.471791 0.893847 0.803818 0.159 Uiso 1 1 calc R U . . .
H11L H 0.434738 0.923484 0.821183 0.159 Uiso 1 1 calc R U . . .
C11E C 0.5384(3) 0.7244(3) 0.5791(4) 0.111(3) Uani 1 1 d . U . . .
H11M H 0.555585 0.699107 0.573915 0.166 Uiso 1 1 calc R U . . .
H11N H 0.554491 0.744352 0.596233 0.166 Uiso 1 1 calc R U . . .
H11O H 0.531244 0.737767 0.552456 0.166 Uiso 1 1 calc R U . . .
C11F C 0.3784(5) 0.4666(4) 0.7379(6) 0.181(6) Uani 1 1 d . U . . .
H11P H 0.352314 0.449840 0.738783 0.272 Uiso 1 1 calc R U . . .
H11Q H 0.389771 0.469450 0.766180 0.272 Uiso 1 1 calc R U . . .
H11R H 0.399207 0.452427 0.720191 0.272 Uiso 1 1 calc R U . . .
C12A C 0.3105(3) 0.6497(3) 0.5272(3) 0.094(2) Uani 1 1 d . U . . .
H12A H 0.328132 0.658784 0.551441 0.113 Uiso 1 1 calc R U . . .
C12B C 0.1743(3) 0.8145(3) 0.7697(3) 0.098(3) Uani 1 1 d . U . . .
H12B H 0.200167 0.797143 0.775496 0.118 Uiso 1 1 calc R U . . .
C12C C 0.2931(4) 0.7355(4) 0.8984(4) 0.130(4) Uani 1 1 d D U . . .
H12C H 0.306221 0.746323 0.872130 0.156 Uiso 1 1 calc R U . . .
C12D C 0.3481(3) 0.8872(4) 0.7912(4) 0.112(3) Uani 1 1 d . U . . .
H12D H 0.327863 0.865459 0.780518 0.135 Uiso 1 1 calc R U . . .
C12E C 0.4822(3) 0.6490(3) 0.6039(4) 0.121(3) Uani 1 1 d D U . . .
H12E H 0.455059 0.641861 0.618304 0.145 Uiso 1 1 calc R U . . .
C12F C 0.3550(3) 0.5220(3) 0.6576(4) 0.132(3) Uani 1 1 d D U . . .
H12F H 0.349614 0.551907 0.649032 0.158 Uiso 1 1 calc R U . . .
C13A C 0.3174(4) 0.6018(3) 0.5197(4) 0.114(3) Uani 1 1 d . U . . .
H13A H 0.310275 0.585709 0.545226 0.137 Uiso 1 1 calc R U . . .
H13B H 0.298898 0.591845 0.496881 0.137 Uiso 1 1 calc R U . . .
C13B C 0.1350(4) 0.7905(5) 0.7898(4) 0.143(4) Uani 1 1 d . U . . .
H13C H 0.108626 0.805153 0.781344 0.172 Uiso 1 1 calc R U . . .
H13D H 0.133797 0.761358 0.778639 0.172 Uiso 1 1 calc R U . . .
C13C C 0.3277(5) 0.7403(4) 0.9329(5) 0.154(5) Uani 1 1 d D U . . .
H13E H 0.316651 0.728561 0.959299 0.185 Uiso 1 1 calc R U . . .
H13F H 0.352814 0.723467 0.924859 0.185 Uiso 1 1 calc R U . . .
C13D C 0.3406(3) 0.8929(5) 0.8370(4) 0.128(4) Uani 1 1 d D U . . .
H13G H 0.361839 0.912979 0.848056 0.154 Uiso 1 1 calc R U . . .
H13H H 0.345125 0.865377 0.851098 0.154 Uiso 1 1 calc R U . . .
C13E C 0.4791(4) 0.6335(3) 0.5603(5) 0.159(5) Uani 1 1 d D U . . .
H13I H 0.504811 0.642468 0.545161 0.191 Uiso 1 1 calc R U . . .
H13J H 0.454595 0.647413 0.546887 0.191 Uiso 1 1 calc R U . . .
C13F C 0.3144(3) 0.4971(4) 0.6492(5) 0.148(4) Uani 1 1 d D U . . .
H13K H 0.290184 0.511129 0.663113 0.178 Uiso 1 1 calc R U . . .
H13L H 0.317027 0.468135 0.660586 0.178 Uiso 1 1 calc R U . . .
C14A C 0.3633(4) 0.5948(3) 0.5084(4) 0.120(3) Uani 1 1 d . U . . .
H14A H 0.380837 0.603361 0.532520 0.144 Uiso 1 1 calc R U . . .
H14B H 0.367649 0.564120 0.504153 0.144 Uiso 1 1 calc R U . . .
C14B C 0.1366(6) 0.7885(6) 0.8364(4) 0.181(6) Uani 1 1 d . U . . .
H14C H 0.160286 0.770054 0.845295 0.217 Uiso 1 1 calc R U . . .
H14D H 0.109975 0.776394 0.847330 0.217 Uiso 1 1 calc R U . . .
C14C C 0.3412(5) 0.7852(4) 0.9401(5) 0.164(5) Uani 1 1 d D U . . .
H14E H 0.355858 0.796167 0.915125 0.197 Uiso 1 1 calc R U . . .
H14F H 0.361104 0.786490 0.963867 0.197 Uiso 1 1 calc R U . . .
C14D C 0.2964(4) 0.9091(5) 0.8482(5) 0.158(5) Uani 1 1 d D U . . .
H14G H 0.274479 0.888282 0.840168 0.190 Uiso 1 1 calc R U . . .
H14K H 0.294145 0.914723 0.878406 0.190 Uiso 1 1 calc R U . . .
C14E C 0.4742(5) 0.5857(4) 0.5553(6) 0.189(6) Uani 1 1 d D U . . .
H14H H 0.446983 0.576304 0.567397 0.227 Uiso 1 1 calc R U . . .
H14I H 0.474400 0.578118 0.525353 0.227 Uiso 1 1 calc R U . . .
C14F C 0.3064(4) 0.4950(4) 0.6022(5) 0.158(5) Uani 1 1 d D U . . .
H14J H 0.299203 0.523797 0.592296 0.189 Uiso 1 1 calc R U . . .
H14L H 0.281422 0.476826 0.597228 0.189 Uiso 1 1 calc R U . . .
C15A C 0.3790(4) 0.6169(4) 0.4717(4) 0.125(4) Uani 1 1 d . U . . .
H15A H 0.364033 0.606627 0.446619 0.149 Uiso 1 1 calc R U . . .
H15B H 0.409585 0.611106 0.468155 0.149 Uiso 1 1 calc R U . . .
C15B C 0.1431(6) 0.8337(6) 0.8542(5) 0.178(6) Uani 1 1 d . U . . .
H15C H 0.144294 0.832114 0.884958 0.213 Uiso 1 1 calc R U . . .
H15D H 0.118445 0.851385 0.846560 0.213 Uiso 1 1 calc R U . . .
C15C C 0.3024(5) 0.8126(5) 0.9494(5) 0.161(5) Uani 1 1 d D U . . .
H15E H 0.289895 0.803361 0.976172 0.194 Uiso 1 1 calc R U . . .
H15F H 0.311646 0.842352 0.952792 0.194 Uiso 1 1 calc R U . . .
C15D C 0.2914(5) 0.9496(5) 0.8235(4) 0.158(5) Uani 1 1 d D U . . .
H15G H 0.313667 0.969541 0.832806 0.190 Uiso 1 1 calc R U . . .
H15L H 0.263815 0.962301 0.831041 0.190 Uiso 1 1 calc R U . . .
C15E C 0.5101(5) 0.5646(4) 0.5771(6) 0.193(6) Uani 1 1 d D U . . .
H15H H 0.536772 0.571376 0.562325 0.232 Uiso 1 1 calc R U . . .
H15I H 0.506072 0.533549 0.575834 0.232 Uiso 1 1 calc R U . . .
C15F C 0.3433(4) 0.4782(4) 0.5754(6) 0.166(5) Uani 1 1 d D U . . .
H15J H 0.349454 0.448373 0.582667 0.199 Uiso 1 1 calc R U . . .
H15K H 0.335795 0.479522 0.545479 0.199 Uiso 1 1 calc R U . . .
C16A C 0.3718(4) 0.6656(4) 0.4766(4) 0.123(4) Uani 1 1 d . U . . .
H16A H 0.390544 0.676726 0.498778 0.147 Uiso 1 1 calc R U . . .
H16B H 0.379058 0.680100 0.450265 0.147 Uiso 1 1 calc R U . . .
C16B C 0.1844(5) 0.8552(5) 0.8377(4) 0.146(4) Uani 1 1 d . U . . .
H16C H 0.187233 0.884072 0.849403 0.176 Uiso 1 1 calc R U . . .
H16D H 0.209559 0.838510 0.845922 0.176 Uiso 1 1 calc R U . . .
C16C C 0.2689(5) 0.8107(4) 0.9161(5) 0.153(5) Uani 1 1 d D U . . .
H16E H 0.279673 0.823747 0.890173 0.184 Uiso 1 1 calc R U . . .
H16F H 0.243603 0.826750 0.925169 0.184 Uiso 1 1 calc R U . . .
C16D C 0.2936(5) 0.9467(5) 0.7755(5) 0.164(5) Uani 1 1 d D U . . .
H16G H 0.289698 0.974844 0.762492 0.197 Uiso 1 1 calc R U . . .
H16H H 0.271863 0.927086 0.764517 0.197 Uiso 1 1 calc R U . . .
C16E C 0.5141(5) 0.5779(3) 0.6220(6) 0.190(6) Uani 1 1 d D U . . .
H16I H 0.539547 0.564744 0.634291 0.228 Uiso 1 1 calc R U . . .
H16J H 0.489082 0.567854 0.637684 0.228 Uiso 1 1 calc R U . . .
C16F C 0.3812(4) 0.5056(5) 0.5841(5) 0.163(5) Uani 1 1 d D U . . .
H16K H 0.375384 0.534864 0.574788 0.196 Uiso 1 1 calc R U . . .
H16L H 0.405847 0.494861 0.568361 0.196 Uiso 1 1 calc R U . . .
C17A C 0.3247(4) 0.6746(4) 0.4880(3) 0.119(3) Uani 1 1 d . U . . .
H17A H 0.321035 0.705230 0.493154 0.143 Uiso 1 1 calc R U . . .
H17B H 0.306444 0.666638 0.464247 0.143 Uiso 1 1 calc R U . . .
C17B C 0.1807(4) 0.8572(4) 0.7897(4) 0.125(3) Uani 1 1 d . U . . .
H17C H 0.156551 0.875666 0.782198 0.150 Uiso 1 1 calc R U . . .
H17D H 0.206672 0.870181 0.778195 0.150 Uiso 1 1 calc R U . . .
C17C C 0.2568(4) 0.7649(4) 0.9079(4) 0.137(4) Uani 1 1 d D U . . .
H17E H 0.241665 0.753912 0.932608 0.165 Uiso 1 1 calc R U . . .
H17F H 0.236858 0.764125 0.884168 0.165 Uiso 1 1 calc R U . . .
C17D C 0.3408(4) 0.9287(4) 0.7671(4) 0.134(4) Uani 1 1 d . U . . .
H17G H 0.344644 0.923607 0.736952 0.161 Uiso 1 1 calc R U . . .
H17H H 0.361855 0.950044 0.776007 0.161 Uiso 1 1 calc R U . . .
C17E C 0.5173(3) 0.6260(3) 0.6258(5) 0.152(4) Uani 1 1 d D U . . .
H17I H 0.516880 0.633758 0.655670 0.182 Uiso 1 1 calc R U . . .
H17J H 0.544717 0.635332 0.614123 0.182 Uiso 1 1 calc R U . . .
C17F C 0.3915(4) 0.5057(4) 0.6312(5) 0.160(5) Uani 1 1 d D U . . .
H17K H 0.398580 0.476497 0.639985 0.192 Uiso 1 1 calc R U . . .
H17L H 0.416680 0.523600 0.636069 0.192 Uiso 1 1 calc R U . . .
N2F N 0.44229(17) 0.62541(14) 0.7493(2) 0.106(2) Uani 1 1 d G U . . .
C6F C 0.40765(14) 0.59919(17) 0.7401(3) 0.110(3) Uani 1 1 d G U . . .
H6F H 0.379653 0.609528 0.743500 0.132 Uiso 1 1 calc R U . . .
C7F C 0.41442(19) 0.55769(17) 0.7260(3) 0.142(4) Uani 1 1 d G U . . .
C8F C 0.4558(2) 0.54241(17) 0.7211(4) 0.195(6) Uani 1 1 d G U . . .
H8F H 0.460397 0.514347 0.711537 0.234 Uiso 1 1 calc R U . . .
C9F C 0.49046(16) 0.5686(2) 0.7302(4) 0.196(6) Uani 1 1 d G U . . .
H9F H 0.518460 0.558290 0.726857 0.236 Uiso 1 1 calc R U . . .
C10F C 0.48370(15) 0.61012(19) 0.7443(3) 0.160(5) Uani 1 1 d G U . . .
H10F H 0.507120 0.627852 0.750498 0.192 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br3 Br9 2.746(10) . ?
Ni1 N1E 2.087(7) . ?
Ni1 O4 2.092(5) . ?
Ni1 N2D 2.099(7) . ?
Ni1 O3 2.119(6) . ?
Ni1 N2B 2.122(7) . ?
Ni1 N1A 2.131(7) . ?
Ni2 O5 2.084(5) . ?
Ni2 N1D 2.100(8) . ?
Ni2 N2F 2.105(5) . ?
Ni2 N2E 2.116(8) . ?
Ni2 N2C 2.132(8) . ?
Ni2 O6 2.143(7) . ?
Ni3 O2 2.081(5) . ?
Ni3 N1C 2.107(7) . ?
Ni3 N1F 2.109(8) . ?
Ni3 O1 2.111(6) . ?
Ni3 N2A 2.112(7) . ?
Ni3 N1B 2.117(8) . ?
Si1 C11E 1.830(9) . ?
Si1 C7E 1.884(12) . ?
Si1 C12E 1.899(9) . ?
Si1 C4E 1.913(11) . ?
Si2 C12F 1.876(15) . ?
Si2 C4F 1.879(11) . ?
Si2 C7F 1.903(6) . ?
Si2 C11F 1.922(13) . ?
Si1A C11A 1.845(11) . ?
Si1A C4A 1.872(10) . ?
Si1A C12A 1.879(10) . ?
Si1A C7A 1.910(9) . ?
Si3 C11C 1.821(13) . ?
Si3 C12C 1.844(14) . ?
Si3 C9C 1.875(11) . ?
Si3 C4C 1.877(11) . ?
Si5 C11D 1.857(9) . ?
Si5 C7D 1.883(10) . ?
Si5 C4D 1.885(11) . ?
Si5 C12D 1.913(11) . ?
Si6 C7B 1.879(10) . ?
Si6 C11B 1.882(10) . ?
Si6 C12B 1.886(12) . ?
Si6 C4B 1.921(10) . ?
N1A C5A 1.326(11) . ?
N1A C1A 1.353(12) . ?
N1B C1B 1.315(12) . ?
N1B C5B 1.354(11) . ?
N1C C1C 1.322(11) . ?
N1C C5C 1.363(12) . ?
N1D C1D 1.300(13) . ?
N1D C5D 1.331(11) . ?
N1E C5E 1.323(11) . ?
N1E C1E 1.359(12) . ?
N1F C5F 1.306(11) . ?
N1F C1F 1.328(12) . ?
N2A C6A 1.336(10) . ?
N2A C10A 1.348(10) . ?
N2B C10B 1.298(10) . ?
N2B C6B 1.331(11) . ?
N2C C10C 1.325(12) . ?
N2C C6C 1.354(14) . ?
N2D C6D 1.346(10) . ?
N2D C10D 1.355(11) . ?
N2E C6E 1.333(13) . ?
N2E C10E 1.386(13) . ?
C1A C2A 1.368(13) . ?
C1A H1A 0.9400 . ?
C1B C2B 1.370(15) . ?
C1B H1B 0.9400 . ?
C1C C2C 1.419(14) . ?
C1C H1C 0.9400 . ?
C1D C2D 1.385(17) . ?
C1D H1D 0.9400 . ?
C1E C2E 1.383(14) . ?
C1E H1E 0.9400 . ?
C1F C2F 1.386(15) . ?
C1F H1F 0.9400 . ?
C2A C3A 1.358(14) . ?
C2A H2A 0.9400 . ?
C2B C3B 1.360(15) . ?
C2B H2B 0.9400 . ?
C2C C3C 1.358(16) . ?
C2C H2C 0.9400 . ?
C2D C3D 1.387(16) . ?
C2D H2D 0.9400 . ?
C2E C3E 1.380(16) . ?
C2E H2E 0.9400 . ?
C2F C3F 1.352(16) . ?
C2F H2F 0.9400 . ?
C3A C4A 1.459(14) . ?
C3A H3A 0.9400 . ?
C3B C4B 1.385(15) . ?
C3B H3B 0.9400 . ?
C3C C4C 1.397(14) . ?
C3C H3C 0.9400 . ?
C3D C4D 1.380(14) . ?
C3D H3D 0.9400 . ?
C3E C4E 1.354(14) . ?
C3E H3E 0.9400 . ?
C3F C4F 1.394(17) . ?
C3F H3F 0.9400 . ?
C4A C5A 1.366(12) . ?
C4B C5B 1.334(13) . ?
C4C C5C 1.389(12) . ?
C4D C5D 1.379(12) . ?
C4E C5E 1.385(12) . ?
C4F C5F 1.423(15) . ?
C5A H5A 0.9400 . ?
C5B H5B 0.9400 . ?
C5C H5C 0.9400 . ?
C5D H5D 0.9400 . ?
C5E H5E 0.9400 . ?
C5F H5F 0.9400 . ?
C6A C7A 1.359(11) . ?
C6A H6A 0.9400 . ?
C6B C7B 1.388(11) . ?
C6B H6B 0.9400 . ?
C6C C7C 1.379(16) . ?
C6C H6C 0.9400 . ?
C6D C7D 1.386(11) . ?
C6D H6D 0.9400 . ?
C6E C7E 1.385(13) . ?
C6E H6E 0.9400 . ?
C7A C8A 1.385(12) . ?
C7B C8B 1.385(13) . ?
C7C C8C 1.317(17) . ?
C7C H7C 0.9400 . ?
C7D C8D 1.384(12) . ?
C7E C8E 1.412(14) . ?
C8A C9A 1.363(14) . ?
C8A H8A 0.9400 . ?
C8B C9B 1.375(15) . ?
C8B H8B 0.9400 . ?
C8C C9C 1.384(15) . ?
C8C H8C 0.9400 . ?
C8D C9D 1.353(14) . ?
C8D H8D 0.9400 . ?
C8E C9E 1.349(16) . ?
C8E H8E 0.9400 . ?
C9A C10A 1.358(13) . ?
C9A H9A 0.9400 . ?
C9B C10B 1.383(14) . ?
C9B H9B 0.9400 . ?
C9C C10C 1.390(13) . ?
C9D C10D 1.366(14) . ?
C9D H9D 0.9400 . ?
C9E C10E 1.310(15) . ?
C9E H9E 0.9400 . ?
C10A H10A 0.9400 . ?
C10B H10B 0.9400 . ?
C10C H10C 0.9400 . ?
C10D H10D 0.9400 . ?
C10E H10E 0.9400 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C11C H11G 0.9700 . ?
C11C H11H 0.9700 . ?
C11C H11I 0.9700 . ?
C11D H11J 0.9700 . ?
C11D H11K 0.9700 . ?
C11D H11L 0.9700 . ?
C11E H11M 0.9700 . ?
C11E H11N 0.9700 . ?
C11E H11O 0.9700 . ?
C11F H11P 0.9700 . ?
C11F H11Q 0.9700 . ?
C11F H11R 0.9700 . ?
C12A C13A 1.531(13) . ?
C12A C17A 1.534(14) . ?
C12A H12A 0.9900 . ?
C12B C17B 1.493(15) . ?
C12B C13B 1.578(15) . ?
C12B H12B 0.9900 . ?
C12C C17C 1.491(11) . ?
C12C C13C 1.548(11) . ?
C12C H12C 0.9900 . ?
C12D C13D 1.487(16) . ?
C12D C17D 1.525(17) . ?
C12D H12D 0.9900 . ?
C12E C13E 1.470(12) . ?
C12E C17E 1.488(11) . ?
C12E H12E 0.9900 . ?
C12F C17F 1.508(10) . ?
C12F C13F 1.514(11) . ?
C12F H12F 0.9900 . ?
C13A C14A 1.496(16) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13B C14B 1.485(19) . ?
C13B H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13C C14C 1.485(12) . ?
C13C H13E 0.9800 . ?
C13C H13F 0.9800 . ?
C13D C14D 1.516(11) . ?
C13D H13G 0.9800 . ?
C13D H13H 0.9800 . ?
C13E C14E 1.511(11) . ?
C13E H13I 0.9800 . ?
C13E H13J 0.9800 . ?
C13F C14F 1.517(12) . ?
C13F H13K 0.9800 . ?
C13F H13L 0.9800 . ?
C14A C15A 1.444(15) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14B C15B 1.53(2) . ?
C14B H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14C C15C 1.513(12) . ?
C14C H14E 0.9800 . ?
C14C H14F 0.9800 . ?
C14D C15D 1.498(12) . ?
C14D H14G 0.9800 . ?
C14D H14K 0.9800 . ?
C14E C15E 1.477(13) . ?
C14E H14H 0.9800 . ?
C14E H14I 0.9800 . ?
C14F C15F 1.527(11) . ?
C14F H14J 0.9800 . ?
C14F H14L 0.9800 . ?
C15A C16A 1.546(16) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15B C16B 1.55(2) . ?
C15B H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15C C16C 1.493(12) . ?
C15C H15E 0.9800 . ?
C15C H15F 0.9800 . ?
C15D C16D 1.532(12) . ?
C15D H15G 0.9800 . ?
C15D H15L 0.9800 . ?
C15E C16E 1.492(13) . ?
C15E H15H 0.9800 . ?
C15E H15I 0.9800 . ?
C15F C16F 1.490(12) . ?
C15F H15J 0.9800 . ?
C15F H15K 0.9800 . ?
C16A C17A 1.545(17) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16B C17B 1.534(18) . ?
C16B H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16C C17C 1.505(12) . ?
C16C H16E 0.9800 . ?
C16C H16F 0.9800 . ?
C16D C17D 1.602(17) . ?
C16D H16G 0.9800 . ?
C16D H16H 0.9800 . ?
C16E C17E 1.512(11) . ?
C16E H16I 0.9800 . ?
C16E H16J 0.9800 . ?
C16F C17F 1.529(12) . ?
C16F H16K 0.9800 . ?
C16F H16L 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C17D H17G 0.9800 . ?
C17D H17H 0.9800 . ?
C17E H17I 0.9800 . ?
C17E H17J 0.9800 . ?
C17F H17K 0.9800 . ?
C17F H17L 0.9800 . ?
N2F C6F 1.3900 . ?
N2F C10F 1.3900 . ?
C6F C7F 1.3900 . ?
C6F H6F 0.9400 . ?
C7F C8F 1.3900 . ?
C8F C9F 1.3900 . ?
C8F H8F 0.9400 . ?
C9F C10F 1.3900 . ?
C9F H9F 0.9400 . ?
C10F H10F 0.9400 . ?

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
N1E Ni1 O4 90.2(3) . . ?
N1E Ni1 N2D 89.8(3) . . ?
O4 Ni1 N2D 90.0(2) . . ?
N1E Ni1 O3 89.9(3) . . ?
O4 Ni1 O3 179.2(3) . . ?
N2D Ni1 O3 90.8(3) . . ?
N1E Ni1 N2B 179.1(3) . . ?
O4 Ni1 N2B 90.3(2) . . ?
N2D Ni1 N2B 90.8(3) . . ?
O3 Ni1 N2B 89.5(3) . . ?
N1E Ni1 N1A 90.4(3) . . ?
O4 Ni1 N1A 88.5(2) . . ?
N2D Ni1 N1A 178.5(3) . . ?
O3 Ni1 N1A 90.7(3) . . ?
N2B Ni1 N1A 88.9(3) . . ?
O5 Ni2 N1D 90.2(3) . . ?
O5 Ni2 N2F 89.8(2) . . ?
N1D Ni2 N2F 179.6(3) . . ?
O5 Ni2 N2E 89.7(3) . . ?
N1D Ni2 N2E 90.5(3) . . ?
N2F Ni2 N2E 89.1(3) . . ?
O5 Ni2 N2C 87.9(3) . . ?
N1D Ni2 N2C 90.4(3) . . ?
N2F Ni2 N2C 89.9(3) . . ?
N2E Ni2 N2C 177.5(4) . . ?
O5 Ni2 O6 178.2(3) . . ?
N1D Ni2 O6 89.0(3) . . ?
N2F Ni2 O6 91.0(3) . . ?
N2E Ni2 O6 88.7(3) . . ?
N2C Ni2 O6 93.6(3) . . ?
O2 Ni3 N1C 90.5(2) . . ?
O2 Ni3 N1F 89.3(2) . . ?
N1C Ni3 N1F 91.0(3) . . ?
O2 Ni3 O1 178.7(2) . . ?
N1C Ni3 O1 90.5(2) . . ?
N1F Ni3 O1 89.9(3) . . ?
O2 Ni3 N2A 90.1(2) . . ?
N1C Ni3 N2A 178.5(3) . . ?
N1F Ni3 N2A 90.5(3) . . ?
O1 Ni3 N2A 89.0(2) . . ?
O2 Ni3 N1B 90.2(2) . . ?
N1C Ni3 N1B 90.1(3) . . ?
N1F Ni3 N1B 178.8(3) . . ?
O1 Ni3 N1B 90.7(3) . . ?
N2A Ni3 N1B 88.5(3) . . ?
C11E Si1 C7E 109.7(5) . . ?
C11E Si1 C12E 109.6(4) . . ?
C7E Si1 C12E 109.1(5) . . ?
C11E Si1 C4E 107.3(5) . . ?
C7E Si1 C4E 110.6(4) . . ?
C12E Si1 C4E 110.6(4) . . ?
C12F Si2 C4F 110.3(6) . . ?
C12F Si2 C7F 108.9(5) . . ?
C4F Si2 C7F 110.4(4) . . ?
C12F Si2 C11F 113.3(7) . . ?
C4F Si2 C11F 106.2(6) . . ?
C7F Si2 C11F 107.7(6) . . ?
C11A Si1A C4A 112.8(5) . . ?
C11A Si1A C12A 109.3(5) . . ?
C4A Si1A C12A 107.6(4) . . ?
C11A Si1A C7A 107.7(5) . . ?
C4A Si1A C7A 110.4(4) . . ?
C12A Si1A C7A 109.0(5) . . ?
C11C Si3 C12C 114.6(7) . . ?
C11C Si3 C9C 106.0(6) . . ?
C12C Si3 C9C 109.7(5) . . ?
C11C Si3 C4C 105.7(6) . . ?
C12C Si3 C4C 110.8(5) . . ?
C9C Si3 C4C 109.8(4) . . ?
C11D Si5 C7D 109.1(4) . . ?
C11D Si5 C4D 107.6(5) . . ?
C7D Si5 C4D 109.9(4) . . ?
C11D Si5 C12D 111.5(5) . . ?
C7D Si5 C12D 110.0(4) . . ?
C4D Si5 C12D 108.7(5) . . ?
C7B Si6 C11B 107.7(5) . . ?
C7B Si6 C12B 108.5(4) . . ?
C11B Si6 C12B 111.9(6) . . ?
C7B Si6 C4B 109.2(4) . . ?
C11B Si6 C4B 110.3(5) . . ?
C12B Si6 C4B 109.1(5) . . ?
C5A N1A C1A 114.6(8) . . ?
C5A N1A Ni1 122.8(6) . . ?
C1A N1A Ni1 122.6(6) . . ?
C1B N1B C5B 114.9(8) . . ?
C1B N1B Ni3 123.0(6) . . ?
C5B N1B Ni3 121.7(6) . . ?
C1C N1C C5C 118.5(8) . . ?
C1C N1C Ni3 119.0(6) . . ?
C5C N1C Ni3 121.0(5) . . ?
C1D N1D C5D 119.7(9) . . ?
C1D N1D Ni2 118.5(8) . . ?
C5D N1D Ni2 121.4(7) . . ?
C5E N1E C1E 115.3(8) . . ?
C5E N1E Ni1 124.0(6) . . ?
C1E N1E Ni1 119.5(7) . . ?
C5F N1F C1F 115.5(9) . . ?
C5F N1F Ni3 122.8(6) . . ?
C1F N1F Ni3 121.5(6) . . ?
C6A N2A C10A 115.3(7) . . ?
C6A N2A Ni3 122.7(5) . . ?
C10A N2A Ni3 120.2(6) . . ?
C10B N2B C6B 118.2(8) . . ?
C10B N2B Ni1 119.6(7) . . ?
C6B N2B Ni1 121.5(5) . . ?
C10C N2C C6C 116.9(9) . . ?
C10C N2C Ni2 123.6(7) . . ?
C6C N2C Ni2 119.5(8) . . ?
C6D N2D C10D 116.2(7) . . ?
C6D N2D Ni1 122.4(5) . . ?
C10D N2D Ni1 121.3(6) . . ?
C6E N2E C10E 113.4(9) . . ?
C6E N2E Ni2 122.9(6) . . ?
C10E N2E Ni2 123.5(9) . . ?
N1A C1A C2A 124.7(9) . . ?
N1A C1A H1A 117.7 . . ?
C2A C1A H1A 117.7 . . ?
N1B C1B C2B 125.4(10) . . ?
N1B C1B H1B 117.3 . . ?
C2B C1B H1B 117.3 . . ?
N1C C1C C2C 120.6(10) . . ?
N1C C1C H1C 119.7 . . ?
C2C C1C H1C 119.7 . . ?
N1D C1D C2D 122.7(12) . . ?
N1D C1D H1D 118.6 . . ?
C2D C1D H1D 118.6 . . ?
N1E C1E C2E 122.5(11) . . ?
N1E C1E H1E 118.7 . . ?
C2E C1E H1E 118.7 . . ?
N1F C1F C2F 121.7(10) . . ?
N1F C1F H1F 119.1 . . ?
C2F C1F H1F 119.1 . . ?
C3A C2A C1A 119.6(10) . . ?
C3A C2A H2A 120.2 . . ?
C1A C2A H2A 120.2 . . ?
C3B C2B C1B 116.9(10) . . ?
C3B C2B H2B 121.5 . . ?
C1B C2B H2B 121.5 . . ?
C3C C2C C1C 119.6(10) . . ?
C3C C2C H2C 120.2 . . ?
C1C C2C H2C 120.2 . . ?
C1D C2D C3D 116.4(11) . . ?
C1D C2D H2D 121.8 . . ?
C3D C2D H2D 121.8 . . ?
C3E C2E C1E 118.9(10) . . ?
C3E C2E H2E 120.6 . . ?
C1E C2E H2E 120.6 . . ?
C3F C2F C1F 123.9(11) . . ?
C3F C2F H2F 118.0 . . ?
C1F C2F H2F 118.0 . . ?
C2A C3A C4A 118.2(9) . . ?
C2A C3A H3A 120.9 . . ?
C4A C3A H3A 120.9 . . ?
C2B C3B C4B 120.3(11) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C2C C3C C4C 121.1(10) . . ?
C2C C3C H3C 119.4 . . ?
C4C C3C H3C 119.4 . . ?
C4D C3D C2D 122.0(10) . . ?
C4D C3D H3D 119.0 . . ?
C2D C3D H3D 119.0 . . ?
C4E C3E C2E 120.2(9) . . ?
C4E C3E H3E 119.9 . . ?
C2E C3E H3E 119.9 . . ?
C2F C3F C4F 115.3(11) . . ?
C2F C3F H3F 122.4 . . ?
C4F C3F H3F 122.4 . . ?
C5A C4A C3A 115.3(9) . . ?
C5A C4A Si1A 123.4(8) . . ?
C3A C4A Si1A 121.3(7) . . ?
C5B C4B C3B 117.2(9) . . ?
C5B C4B Si6 123.1(8) . . ?
C3B C4B Si6 119.6(8) . . ?
C5C C4C C3C 115.4(10) . . ?
C5C C4C Si3 123.7(7) . . ?
C3C C4C Si3 120.8(8) . . ?
C5D C4D C3D 115.4(10) . . ?
C5D C4D Si5 122.5(7) . . ?
C3D C4D Si5 122.0(7) . . ?
C3E C4E C5E 116.5(10) . . ?
C3E C4E Si1 121.1(7) . . ?
C5E C4E Si1 122.3(8) . . ?
C3F C4F C5F 117.1(10) . . ?
C3F C4F Si2 120.5(9) . . ?
C5F C4F Si2 122.4(9) . . ?
N1A C5A C4A 127.5(9) . . ?
N1A C5A H5A 116.3 . . ?
C4A C5A H5A 116.3 . . ?
C4B C5B N1B 125.1(9) . . ?
C4B C5B H5B 117.4 . . ?
N1B C5B H5B 117.4 . . ?
N1C C5C C4C 124.5(8) . . ?
N1C C5C H5C 117.7 . . ?
C4C C5C H5C 117.7 . . ?
N1D C5D C4D 123.5(9) . . ?
N1D C5D H5D 118.2 . . ?
C4D C5D H5D 118.2 . . ?
N1E C5E C4E 126.5(9) . . ?
N1E C5E H5E 116.7 . . ?
C4E C5E H5E 116.7 . . ?
N1F C5F C4F 126.4(9) . . ?
N1F C5F H5F 116.8 . . ?
C4F C5F H5F 116.8 . . ?
N2A C6A C7A 125.3(7) . . ?
N2A C6A H6A 117.4 . . ?
C7A C6A H6A 117.4 . . ?
N2B C6B C7B 125.4(8) . . ?
N2B C6B H6B 117.3 . . ?
C7B C6B H6B 117.3 . . ?
N2C C6C C7C 120.7(12) . . ?
N2C C6C H6C 119.6 . . ?
C7C C6C H6C 119.6 . . ?
N2D C6D C7D 125.1(7) . . ?
N2D C6D H6D 117.5 . . ?
C7D C6D H6D 117.5 . . ?
N2E C6E C7E 126.8(9) . . ?
N2E C6E H6E 116.6 . . ?
C7E C6E H6E 116.6 . . ?
C6A C7A C8A 117.7(9) . . ?
C6A C7A Si1A 122.0(6) . . ?
C8A C7A Si1A 120.2(7) . . ?
C8B C7B C6B 114.1(9) . . ?
C8B C7B Si6 122.6(7) . . ?
C6B C7B Si6 123.3(7) . . ?
C8C C7C C6C 120.6(12) . . ?
C8C C7C H7C 119.7 . . ?
C6C C7C H7C 119.7 . . ?
C8D C7D C6D 115.6(8) . . ?
C8D C7D Si5 121.5(7) . . ?
C6D C7D Si5 122.9(6) . . ?
C6E C7E C8E 114.8(11) . . ?
C6E C7E Si1 123.0(8) . . ?
C8E C7E Si1 122.1(8) . . ?
C9A C8A C7A 118.7(9) . . ?
C9A C8A H8A 120.7 . . ?
C7A C8A H8A 120.7 . . ?
C9B C8B C7B 121.6(9) . . ?
C9B C8B H8B 119.2 . . ?
C7B C8B H8B 119.2 . . ?
C7C C8C C9C 121.3(11) . . ?
C7C C8C H8C 119.3 . . ?
C9C C8C H8C 119.3 . . ?
C9D C8D C7D 121.0(9) . . ?
C9D C8D H8D 119.5 . . ?
C7D C8D H8D 119.5 . . ?
C9E C8E C7E 119.6(10) . . ?
C9E C8E H8E 120.2 . . ?
C7E C8E H8E 120.2 . . ?
C10A C9A C8A 119.6(9) . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A H9A 120.2 . . ?
C8B C9B C10B 118.0(9) . . ?
C8B C9B H9B 121.0 . . ?
C10B C9B H9B 121.0 . . ?
C8C C9C C10C 114.7(10) . . ?
C8C C9C Si3 123.3(8) . . ?
C10C C9C Si3 122.0(8) . . ?
C8D C9D C10D 119.6(9) . . ?
C8D C9D H9D 120.2 . . ?
C10D C9D H9D 120.2 . . ?
C10E C9E C8E 120.8(11) . . ?
C10E C9E H9E 119.6 . . ?
C8E C9E H9E 119.6 . . ?
N2A C10A C9A 123.5(9) . . ?
N2A C10A H10A 118.2 . . ?
C9A C10A H10A 118.2 . . ?
N2B C10B C9B 122.6(10) . . ?
N2B C10B H10B 118.7 . . ?
C9B C10B H10B 118.7 . . ?
N2C C10C C9C 125.3(10) . . ?
N2C C10C H10C 117.4 . . ?
C9C C10C H10C 117.4 . . ?
N2D C10D C9D 122.4(10) . . ?
N2D C10D H10D 118.8 . . ?
C9D C10D H10D 118.8 . . ?
C9E C10E N2E 124.5(13) . . ?
C9E C10E H10E 117.8 . . ?
N2E C10E H10E 117.8 . . ?
Si1A C11A H11A 109.5 . . ?
Si1A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
Si1A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si6 C11B H11D 109.5 . . ?
Si6 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
Si6 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si3 C11C H11G 109.5 . . ?
Si3 C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
Si3 C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
Si5 C11D H11J 109.5 . . ?
Si5 C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
Si5 C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
Si1 C11E H11M 109.5 . . ?
Si1 C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
Si1 C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
Si2 C11F H11P 109.5 . . ?
Si2 C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
Si2 C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
C13A C12A C17A 109.3(8) . . ?
C13A C12A Si1A 109.9(7) . . ?
C17A C12A Si1A 110.8(8) . . ?
C13A C12A H12A 108.9 . . ?
C17A C12A H12A 108.9 . . ?
Si1A C12A H12A 108.9 . . ?
C17B C12B C13B 110.9(9) . . ?
C17B C12B Si6 112.3(8) . . ?
C13B C12B Si6 110.7(8) . . ?
C17B C12B H12B 107.6 . . ?
C13B C12B H12B 107.6 . . ?
Si6 C12B H12B 107.6 . . ?
C17C C12C C13C 109.2(11) . . ?
C17C C12C Si3 117.0(9) . . ?
C13C C12C Si3 111.8(9) . . ?
C17C C12C H12C 106.0 . . ?
C13C C12C H12C 106.0 . . ?
Si3 C12C H12C 106.0 . . ?
C13D C12D C17D 111.5(10) . . ?
C13D C12D Si5 111.7(8) . . ?
C17D C12D Si5 108.1(8) . . ?
C13D C12D H12D 108.5 . . ?
C17D C12D H12D 108.5 . . ?
Si5 C12D H12D 108.5 . . ?
C13E C12E C17E 109.2(10) . . ?
C13E C12E Si1 112.2(8) . . ?
C17E C12E Si1 111.9(7) . . ?
C13E C12E H12E 107.8 . . ?
C17E C12E H12E 107.8 . . ?
Si1 C12E H12E 107.8 . . ?
C17F C12F C13F 111.4(10) . . ?
C17F C12F Si2 114.1(10) . . ?
C13F C12F Si2 109.4(9) . . ?
C17F C12F H12F 107.2 . . ?
C13F C12F H12F 107.2 . . ?
Si2 C12F H12F 107.2 . . ?
C14A C13A C12A 108.3(8) . . ?
C14A C13A H13A 110.0 . . ?
C12A C13A H13A 110.0 . . ?
C14A C13A H13B 110.0 . . ?
C12A C13A H13B 110.0 . . ?
H13A C13A H13B 108.4 . . ?
C14B C13B C12B 113.4(12) . . ?
C14B C13B H13C 108.9 . . ?
C12B C13B H13C 108.9 . . ?
C14B C13B H13D 108.9 . . ?
C12B C13B H13D 108.9 . . ?
H13C C13B H13D 107.7 . . ?
C14C C13C C12C 113.6(12) . . ?
C14C C13C H13E 108.9 . . ?
C12C C13C H13E 108.9 . . ?
C14C C13C H13F 108.9 . . ?
C12C C13C H13F 108.9 . . ?
H13E C13C H13F 107.7 . . ?
C12D C13D C14D 114.4(11) . . ?
C12D C13D H13G 108.7 . . ?
C14D C13D H13G 108.7 . . ?
C12D C13D H13H 108.7 . . ?
C14D C13D H13H 108.7 . . ?
H13G C13D H13H 107.6 . . ?
C12E C13E C14E 115.8(12) . . ?
C12E C13E H13I 108.3 . . ?
C14E C13E H13I 108.3 . . ?
C12E C13E H13J 108.3 . . ?
C14E C13E H13J 108.3 . . ?
H13I C13E H13J 107.4 . . ?
C12F C13F C14F 109.5(11) . . ?
C12F C13F H13K 109.8 . . ?
C14F C13F H13K 109.8 . . ?
C12F C13F H13L 109.8 . . ?
C14F C13F H13L 109.8 . . ?
H13K C13F H13L 108.2 . . ?
C15A C14A C13A 116.9(12) . . ?
C15A C14A H14A 108.1 . . ?
C13A C14A H14A 108.1 . . ?
C15A C14A H14B 108.1 . . ?
C13A C14A H14B 108.1 . . ?
H14A C14A H14B 107.3 . . ?
C13B C14B C15B 109.5(15) . . ?
C13B C14B H14C 109.8 . . ?
C15B C14B H14C 109.8 . . ?
C13B C14B H14D 109.8 . . ?
C15B C14B H14D 109.8 . . ?
H14C C14B H14D 108.2 . . ?
C13C C14C C15C 109.8(14) . . ?
C13C C14C H14E 109.7 . . ?
C15C C14C H14E 109.7 . . ?
C13C C14C H14F 109.7 . . ?
C15C C14C H14F 109.7 . . ?
H14E C14C H14F 108.2 . . ?
C15D C14D C13D 104.9(12) . . ?
C15D C14D H14G 110.8 . . ?
C13D C14D H14G 110.8 . . ?
C15D C14D H14K 110.8 . . ?
C13D C14D H14K 110.8 . . ?
H14G C14D H14K 108.8 . . ?
C15E C14E C13E 108.4(12) . . ?
C15E C14E H14H 110.0 . . ?
C13E C14E H14H 110.0 . . ?
C15E C14E H14I 110.0 . . ?
C13E C14E H14I 110.0 . . ?
H14H C14E H14I 108.4 . . ?
C13F C14F C15F 116.2(13) . . ?
C13F C14F H14J 108.2 . . ?
C15F C14F H14J 108.2 . . ?
C13F C14F H14L 108.2 . . ?
C15F C14F H14L 108.2 . . ?
H14J C14F H14L 107.4 . . ?
C14A C15A C16A 109.9(9) . . ?
C14A C15A H15A 109.7 . . ?
C16A C15A H15A 109.7 . . ?
C14A C15A H15B 109.7 . . ?
C16A C15A H15B 109.7 . . ?
H15A C15A H15B 108.2 . . ?
C14B C15B C16B 112.7(12) . . ?
C14B C15B H15C 109.1 . . ?
C16B C15B H15C 109.1 . . ?
C14B C15B H15D 109.1 . . ?
C16B C15B H15D 109.1 . . ?
H15C C15B H15D 107.8 . . ?
C16C C15C C14C 113.7(12) . . ?
C16C C15C H15E 108.8 . . ?
C14C C15C H15E 108.8 . . ?
C16C C15C H15F 108.8 . . ?
C14C C15C H15F 108.8 . . ?
H15E C15C H15F 107.7 . . ?
C14D C15D C16D 117.8(14) . . ?
C14D C15D H15G 107.9 . . ?
C16D C15D H15G 107.9 . . ?
C14D C15D H15L 107.9 . . ?
C16D C15D H15L 107.9 . . ?
H15G C15D H15L 107.2 . . ?
C14E C15E C16E 112.7(13) . . ?
C14E C15E H15H 109.0 . . ?
C16E C15E H15H 109.0 . . ?
C14E C15E H15I 109.0 . . ?
C16E C15E H15I 109.0 . . ?
H15H C15E H15I 107.8 . . ?
C16F C15F C14F 107.3(10) . . ?
C16F C15F H15J 110.2 . . ?
C14F C15F H15J 110.2 . . ?
C16F C15F H15K 110.2 . . ?
C14F C15F H15K 110.2 . . ?
H15J C15F H15K 108.5 . . ?
C17A C16A C15A 110.0(9) . . ?
C17A C16A H16A 109.7 . . ?
C15A C16A H16A 109.7 . . ?
C17A C16A H16B 109.7 . . ?
C15A C16A H16B 109.7 . . ?
H16A C16A H16B 108.2 . . ?
C17B C16B C15B 106.9(13) . . ?
C17B C16B H16C 110.3 . . ?
C15B C16B H16C 110.3 . . ?
C17B C16B H16D 110.3 . . ?
C15B C16B H16D 110.3 . . ?
H16C C16B H16D 108.6 . . ?
C15C C16C C17C 109.7(12) . . ?
C15C C16C H16E 109.7 . . ?
C17C C16C H16E 109.7 . . ?
C15C C16C H16F 109.7 . . ?
C17C C16C H16F 109.7 . . ?
H16E C16C H16F 108.2 . . ?
C15D C16D C17D 103.1(11) . . ?
C15D C16D H16G 111.1 . . ?
C17D C16D H16G 111.1 . . ?
C15D C16D H16H 111.1 . . ?
C17D C16D H16H 111.1 . . ?
H16G C16D H16H 109.1 . . ?
C15E C16E C17E 111.2(13) . . ?
C15E C16E H16I 109.4 . . ?
C17E C16E H16I 109.4 . . ?
C15E C16E H16J 109.4 . . ?
C17E C16E H16J 109.4 . . ?
H16I C16E H16J 108.0 . . ?
C15F C16F C17F 110.6(13) . . ?
C15F C16F H16K 109.5 . . ?
C17F C16F H16K 109.5 . . ?
C15F C16F H16L 109.5 . . ?
C17F C16F H16L 109.5 . . ?
H16K C16F H16L 108.1 . . ?
C12A C17A C16A 112.0(11) . . ?
C12A C17A H17A 109.2 . . ?
C16A C17A H17A 109.2 . . ?
C12A C17A H17B 109.2 . . ?
C16A C17A H17B 109.2 . . ?
H17A C17A H17B 107.9 . . ?
C12B C17B C16B 113.4(11) . . ?
C12B C17B H17C 108.9 . . ?
C16B C17B H17C 108.9 . . ?
C12B C17B H17D 108.9 . . ?
C16B C17B H17D 108.9 . . ?
H17C C17B H17D 107.7 . . ?
C12C C17C C16C 115.5(12) . . ?
C12C C17C H17E 108.4 . . ?
C16C C17C H17E 108.4 . . ?
C12C C17C H17F 108.4 . . ?
C16C C17C H17F 108.4 . . ?
H17E C17C H17F 107.5 . . ?
C12D C17D C16D 110.8(12) . . ?
C12D C17D H17G 109.5 . . ?
C16D C17D H17G 109.5 . . ?
C12D C17D H17H 109.5 . . ?
C16D C17D H17H 109.5 . . ?
H17G C17D H17H 108.1 . . ?
C12E C17E C16E 113.2(11) . . ?
C12E C17E H17I 108.9 . . ?
C16E C17E H17I 108.9 . . ?
C12E C17E H17J 108.9 . . ?
C16E C17E H17J 108.9 . . ?
H17I C17E H17J 107.7 . . ?
C12F C17F C16F 112.6(12) . . ?
C12F C17F H17K 109.1 . . ?
C16F C17F H17K 109.1 . . ?
C12F C17F H17L 109.1 . . ?
C16F C17F H17L 109.1 . . ?
H17K C17F H17L 107.8 . . ?
C6F N2F C10F 120.0 . . ?
C6F N2F Ni2 120.4(3) . . ?
C10F N2F Ni2 118.6(3) . . ?
C7F C6F N2F 120.0 . . ?
C7F C6F H6F 120.0 . . ?
N2F C6F H6F 120.0 . . ?
C8F C7F C6F 120.0 . . ?
C8F C7F Si2 121.4(3) . . ?
C6F C7F Si2 118.6(3) . . ?
C7F C8F C9F 120.0 . . ?
C7F C8F H8F 120.0 . . ?
C9F C8F H8F 120.0 . . ?
C8F C9F C10F 120.0 . . ?
C8F C9F H9F 120.0 . . ?
C10F C9F H9F 120.0 . . ?
C9F C10F N2F 120.0 . . ?
C9F C10F H10F 120.0 . . ?
N2F C10F H10F 120.0 . . ?

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
C5A N1A C1A C2A 3.6(14) . . . . ?
Ni1 N1A C1A C2A -176.1(8) . . . . ?
C5B N1B C1B C2B -3.2(14) . . . . ?
Ni3 N1B C1B C2B -176.8(8) . . . . ?
C5C N1C C1C C2C 0.4(15) . . . . ?
Ni3 N1C C1C C2C 166.7(8) . . . . ?
C5D N1D C1D C2D 0.4(16) . . . . ?
Ni2 N1D C1D C2D 173.5(9) . . . . ?
C5E N1E C1E C2E -1.7(13) . . . . ?
Ni1 N1E C1E C2E 166.2(7) . . . . ?
C5F N1F C1F C2F 0.8(14) . . . . ?
Ni3 N1F C1F C2F -173.7(8) . . . . ?
N1A C1A C2A C3A -0.9(17) . . . . ?
N1B C1B C2B C3B 1.5(17) . . . . ?
N1C C1C C2C C3C -2.6(17) . . . . ?
N1D C1D C2D C3D -3.7(18) . . . . ?
N1E C1E C2E C3E 1.8(15) . . . . ?
N1F C1F C2F C3F -2.2(17) . . . . ?
C1A C2A C3A C4A -3.4(15) . . . . ?
C1B C2B C3B C4B -0.7(17) . . . . ?
C1C C2C C3C C4C 2.4(19) . . . . ?
C1D C2D C3D C4D 5.5(17) . . . . ?
C1E C2E C3E C4E 0.2(15) . . . . ?
C1F C2F C3F C4F 0.5(17) . . . . ?
C2A C3A C4A C5A 4.7(13) . . . . ?
C2A C3A C4A Si1A -173.2(8) . . . . ?
C11A Si1A C4A C5A -152.6(8) . . . . ?
C12A Si1A C4A C5A -32.0(9) . . . . ?
C7A Si1A C4A C5A 86.8(8) . . . . ?
C11A Si1A C4A C3A 25.1(9) . . . . ?
C12A Si1A C4A C3A 145.7(7) . . . . ?
C7A Si1A C4A C3A -95.4(8) . . . . ?
C2B C3B C4B C5B 1.7(16) . . . . ?
C2B C3B C4B Si6 -174.8(9) . . . . ?
C2C C3C C4C C5C -0.1(17) . . . . ?
C2C C3C C4C Si3 178.1(9) . . . . ?
C11C Si3 C4C C5C -138.2(10) . . . . ?
C12C Si3 C4C C5C 97.1(10) . . . . ?
C9C Si3 C4C C5C -24.3(10) . . . . ?
C11C Si3 C4C C3C 43.8(12) . . . . ?
C12C Si3 C4C C3C -81.0(11) . . . . ?
C9C Si3 C4C C3C 157.7(9) . . . . ?
C2D C3D C4D C5D -3.8(15) . . . . ?
C2D C3D C4D Si5 178.4(9) . . . . ?
C11D Si5 C4D C5D -134.2(7) . . . . ?
C7D Si5 C4D C5D -15.5(8) . . . . ?
C12D Si5 C4D C5D 104.9(8) . . . . ?
C11D Si5 C4D C3D 43.4(9) . . . . ?
C7D Si5 C4D C3D 162.1(8) . . . . ?
C12D Si5 C4D C3D -77.5(9) . . . . ?
C2E C3E C4E C5E -2.1(14) . . . . ?
C2E C3E C4E Si1 -179.0(7) . . . . ?
C2F C3F C4F C5F 2.3(15) . . . . ?
C2F C3F C4F Si2 -174.9(8) . . . . ?
C12F Si2 C4F C3F 143.4(9) . . . . ?
C7F Si2 C4F C3F -96.2(9) . . . . ?
C11F Si2 C4F C3F 20.3(12) . . . . ?
C12F Si2 C4F C5F -33.6(10) . . . . ?
C7F Si2 C4F C5F 86.7(10) . . . . ?
C11F Si2 C4F C5F -156.8(10) . . . . ?
C1A N1A C5A C4A -2.0(13) . . . . ?
Ni1 N1A C5A C4A 177.8(7) . . . . ?
C3A C4A C5A N1A -2.1(14) . . . . ?
Si1A C4A C5A N1A 175.8(7) . . . . ?
C3B C4B C5B N1B -3.7(14) . . . . ?
Si6 C4B C5B N1B 172.6(7) . . . . ?
C1B N1B C5B C4B 4.4(13) . . . . ?
Ni3 N1B C5B C4B 178.0(7) . . . . ?
C1C N1C C5C C4C 2.1(14) . . . . ?
Ni3 N1C C5C C4C -164.0(8) . . . . ?
C3C C4C C5C N1C -2.2(15) . . . . ?
Si3 C4C C5C N1C 179.6(7) . . . . ?
C1D N1D C5D C4D 1.4(14) . . . . ?
Ni2 N1D C5D C4D -171.5(6) . . . . ?
C3D C4D C5D N1D 0.3(13) . . . . ?
Si5 C4D C5D N1D 178.0(7) . . . . ?
C1E N1E C5E C4E -0.4(13) . . . . ?
Ni1 N1E C5E C4E -167.7(6) . . . . ?
C3E C4E C5E N1E 2.3(13) . . . . ?
Si1 C4E C5E N1E 179.2(7) . . . . ?
C1F N1F C5F C4F 2.2(14) . . . . ?
Ni3 N1F C5F C4F 176.7(8) . . . . ?
C3F C4F C5F N1F -3.9(16) . . . . ?
Si2 C4F C5F N1F 173.2(8) . . . . ?
C10A N2A C6A C7A -0.5(13) . . . . ?
Ni3 N2A C6A C7A -165.1(7) . . . . ?
C10B N2B C6B C7B 1.9(14) . . . . ?
Ni1 N2B C6B C7B -168.9(7) . . . . ?
C10C N2C C6C C7C 1.7(18) . . . . ?
Ni2 N2C C6C C7C -178.2(10) . . . . ?
C10D N2D C6D C7D 1.3(11) . . . . ?
Ni1 N2D C6D C7D 177.1(6) . . . . ?
C10E N2E C6E C7E 1.4(13) . . . . ?
Ni2 N2E C6E C7E 177.6(6) . . . . ?
N2A C6A C7A C8A 0.5(14) . . . . ?
N2A C6A C7A Si1A -178.0(7) . . . . ?
N2B C6B C7B C8B 0.2(14) . . . . ?
N2B C6B C7B Si6 179.4(7) . . . . ?
C11B Si6 C7B C8B 38.4(11) . . . . ?
C12B Si6 C7B C8B -82.9(10) . . . . ?
C4B Si6 C7B C8B 158.2(9) . . . . ?
C11B Si6 C7B C6B -140.6(9) . . . . ?
C12B Si6 C7B C6B 98.0(8) . . . . ?
C4B Si6 C7B C6B -20.9(9) . . . . ?
N2C C6C C7C C8C 0(2) . . . . ?
N2D C6D C7D C8D -3.2(12) . . . . ?
N2D C6D C7D Si5 174.9(6) . . . . ?
C11D Si5 C7D C8D 20.9(9) . . . . ?
C4D Si5 C7D C8D -96.8(8) . . . . ?
C12D Si5 C7D C8D 143.5(8) . . . . ?
C11D Si5 C7D C6D -157.1(7) . . . . ?
C4D Si5 C7D C6D 85.2(7) . . . . ?
C12D Si5 C7D C6D -34.5(8) . . . . ?
N2E C6E C7E C8E -2.1(13) . . . . ?
N2E C6E C7E Si1 174.5(7) . . . . ?
C11E Si1 C7E C6E -155.6(7) . . . . ?
C12E Si1 C7E C6E -35.5(8) . . . . ?
C4E Si1 C7E C6E 86.3(8) . . . . ?
C11E Si1 C7E C8E 20.7(9) . . . . ?
C12E Si1 C7E C8E 140.8(8) . . . . ?
C4E Si1 C7E C8E -97.4(8) . . . . ?
C6A C7A C8A C9A -1.1(15) . . . . ?
Si1A C7A C8A C9A 177.5(8) . . . . ?
C6B C7B C8B C9B -1.0(17) . . . . ?
Si6 C7B C8B C9B 179.8(10) . . . . ?
C6C C7C C8C C9C -5(2) . . . . ?
C6D C7D C8D C9D 4.5(15) . . . . ?
Si5 C7D C8D C9D -173.6(9) . . . . ?
C6E C7E C8E C9E 0.6(14) . . . . ?
Si1 C7E C8E C9E -176.0(8) . . . . ?
C7A C8A C9A C10A 1.7(16) . . . . ?
C7B C8B C9B C10B -0.2(19) . . . . ?
C7C C8C C9C C10C 7.7(18) . . . . ?
C7C C8C C9C Si3 -173.3(11) . . . . ?
C11C Si3 C9C C8C 17.3(12) . . . . ?
C12C Si3 C9C C8C 141.6(10) . . . . ?
C4C Si3 C9C C8C -96.4(10) . . . . ?
C11C Si3 C9C C10C -163.7(9) . . . . ?
C12C Si3 C9C C10C -39.4(10) . . . . ?
C4C Si3 C9C C10C 82.6(9) . . . . ?
C7D C8D C9D C10D -4.1(17) . . . . ?
C7E C8E C9E C10E 1.5(17) . . . . ?
C6A N2A C10A C9A 1.2(13) . . . . ?
Ni3 N2A C10A C9A 166.1(8) . . . . ?
C8A C9A C10A N2A -1.8(16) . . . . ?
C6B N2B C10B C9B -3.2(15) . . . . ?
Ni1 N2B C10B C9B 167.7(9) . . . . ?
C8B C9B C10B N2B 2.5(18) . . . . ?
C6C N2C C10C C9C 1.1(16) . . . . ?
Ni2 N2C C10C C9C -178.9(8) . . . . ?
C8C C9C C10C N2C -5.7(16) . . . . ?
Si3 C9C C10C N2C 175.3(8) . . . . ?
C6D N2D C10D C9D -0.7(13) . . . . ?
Ni1 N2D C10D C9D -176.5(8) . . . . ?
C8D C9D C10D N2D 2.1(16) . . . . ?
C8E C9E C10E N2E -2.4(18) . . . . ?
C6E N2E C10E C9E 0.9(15) . . . . ?
Ni2 N2E C10E C9E -175.2(9) . . . . ?
C11A Si1A C12A C13A -64.7(9) . . . . ?
C4A Si1A C12A C13A 172.5(7) . . . . ?
C7A Si1A C12A C13A 52.7(8) . . . . ?
C11A Si1A C12A C17A 56.2(8) . . . . ?
C4A Si1A C12A C17A -66.6(7) . . . . ?
C7A Si1A C12A C17A 173.6(6) . . . . ?
C7B Si6 C12B C17B 55.9(8) . . . . ?
C11B Si6 C12B C17B -62.8(9) . . . . ?
C4B Si6 C12B C17B 174.8(7) . . . . ?
C7B Si6 C12B C13B -179.7(8) . . . . ?
C11B Si6 C12B C13B 61.7(9) . . . . ?
C4B Si6 C12B C13B -60.7(8) . . . . ?
C11C Si3 C12C C17C -71.6(12) . . . . ?
C9C Si3 C12C C17C 169.3(10) . . . . ?
C4C Si3 C12C C17C 47.8(12) . . . . ?
C11C Si3 C12C C13C 55.4(12) . . . . ?
C9C Si3 C12C C13C -63.7(11) . . . . ?
C4C Si3 C12C C13C 174.9(9) . . . . ?
C11E Si1 C12E C13E -60.1(9) . . . . ?
C7E Si1 C12E C13E 179.8(7) . . . . ?
C4E Si1 C12E C13E 58.0(8) . . . . ?
C11E Si1 C12E C17E 63.1(10) . . . . ?
C7E Si1 C12E C17E -57.0(9) . . . . ?
C4E Si1 C12E C17E -178.8(8) . . . . ?
C4F Si2 C12F C17F -179.3(7) . . . . ?
C7F Si2 C12F C17F 59.4(8) . . . . ?
C11F Si2 C12F C17F -60.5(10) . . . . ?
C4F Si2 C12F C13F -53.8(9) . . . . ?
C7F Si2 C12F C13F -175.1(7) . . . . ?
C11F Si2 C12F C13F 65.1(9) . . . . ?
C17A C12A C13A C14A 55.9(13) . . . . ?
Si1A C12A C13A C14A 177.6(8) . . . . ?
C17B C12B C13B C14B -51.6(17) . . . . ?
Si6 C12B C13B C14B -176.8(12) . . . . ?
C17C C12C C13C C14C -52.2(18) . . . . ?
Si3 C12C C13C C14C 176.7(12) . . . . ?
C17D C12D C13D C14D 57.3(15) . . . . ?
Si5 C12D C13D C14D 178.4(10) . . . . ?
C17E C12E C13E C14E 54.2(13) . . . . ?
Si1 C12E C13E C14E 178.8(9) . . . . ?
C17F C12F C13F C14F -50.2(15) . . . . ?
Si2 C12F C13F C14F -177.4(8) . . . . ?
C12A C13A C14A C15A -58.9(13) . . . . ?
C12B C13B C14B C15B 53(2) . . . . ?
C12C C13C C14C C15C 54.4(19) . . . . ?
C12D C13D C14D C15D -55.3(16) . . . . ?
C12E C13E C14E C15E -55.8(16) . . . . ?
C12F C13F C14F C15F 53.3(15) . . . . ?
C13A C14A C15A C16A 56.6(14) . . . . ?
C13B C14B C15B C16B -59(2) . . . . ?
C13C C14C C15C C16C -55.9(19) . . . . ?
C13D C14D C15D C16D 61.1(17) . . . . ?
C13E C14E C15E C16E 54.4(16) . . . . ?
C13F C14F C15F C16F -56.7(17) . . . . ?
C14A C15A C16A C17A -51.9(15) . . . . ?
C14B C15B C16B C17B 59(2) . . . . ?
C14C C15C C16C C17C 53.9(19) . . . . ?
C14D C15D C16D C17D -61.4(18) . . . . ?
C14E C15E C16E C17E -54.8(16) . . . . ?
C14F C15F C16F C17F 56.7(17) . . . . ?
C13A C12A C17A C16A -57.3(12) . . . . ?
Si1A C12A C17A C16A -178.6(7) . . . . ?
C15A C16A C17A C12A 54.7(13) . . . . ?
C13B C12B C17B C16B 53.9(14) . . . . ?
Si6 C12B C17B C16B 178.3(9) . . . . ?
C15B C16B C17B C12B -57.5(15) . . . . ?
C13C C12C C17C C16C 51.4(17) . . . . ?
Si3 C12C C17C C16C 179.6(10) . . . . ?
C15C C16C C17C C12C -52.9(18) . . . . ?
C13D C12D C17D C16D -56.5(14) . . . . ?
Si5 C12D C17D C16D -179.6(9) . . . . ?
C15D C16D C17D C12D 54.9(16) . . . . ?
C13E C12E C17E C16E -51.5(14) . . . . ?
Si1 C12E C17E C16E -176.4(10) . . . . ?
C15E C16E C17E C12E 52.9(16) . . . . ?
C13F C12F C17F C16F 55.2(16) . . . . ?
Si2 C12F C17F C16F 179.7(9) . . . . ?
C15F C16F C17F C12F -59.4(15) . . . . ?
C10F N2F C6F C7F 0.0 . . . . ?
Ni2 N2F C6F C7F -168.4(6) . . . . ?
N2F C6F C7F C8F 0.0 . . . . ?
N2F C6F C7F Si2 178.1(8) . . . . ?
C6F C7F C8F C9F 0.0 . . . . ?
Si2 C7F C8F C9F -178.0(8) . . . . ?
C7F C8F C9F C10F 0.0 . . . . ?
C8F C9F C10F N2F 0.0 . . . . ?
C6F N2F C10F C9F 0.0 . . . . ?
Ni2 N2F C10F C9F 168.6(6) . . . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.054








































