# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_rjw_3_034_0m
_database_code_depnum_ccdc_archive 'CCDC 1881708'
loop_
_audit_author_name
_audit_author_address
'Ryan Witzke'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2018-11-27 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_rjw_3_034_0m        
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: crystal quality was low
;
_vrf_PLAT020_rjw_3_034_0m        
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.217 Report
RESPONSE: crystal quality was low
;
# Added during the CSD deposition process: Tuesday 27 November 2018 09:11 PM
# end Validation Reply Form

_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            RJW_3_034
_chemical_name_systematic        IPrNiSi(SiMe3)3
_chemical_formula_moiety         'C36 H63 N2 Ni Si4'
_chemical_formula_sum            'C36 H63 N2 Ni Si4'
_chemical_formula_weight         694.95
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9291(11)
_cell_length_b                   18.3739(18)
_cell_length_c                   21.345(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.886(2)
_cell_angle_gamma                90
_cell_volume                     4245.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.7331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2168
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            115097
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.886
_diffrn_reflns_theta_min         1.468
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4923
_reflns_number_total             8175
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         8175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0916P)²+11.7991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C13(H13), C25(H25), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C6(H6), C7(H7), C18(H18), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C14(H14A,H14B,
 H14C), C28(H28A,H28B,H28C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C29(H29A,
 H29B,H29C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C),
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C11(H11A,H11B,H11C), C27(H27A,H27B,
 H27C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46240(7) 0.25870(4) 0.69082(4) 0.0170(2) Uani 1 1 d . . . . .
Si1 Si 0.39044(14) 0.25498(9) 0.78622(8) 0.0177(4) Uani 1 1 d . . . . .
Si4 Si 0.18531(15) 0.21606(9) 0.77238(8) 0.0199(4) Uani 1 1 d . . . . .
Si3 Si 0.49918(16) 0.17727(10) 0.86062(9) 0.0263(4) Uani 1 1 d . . . . .
Si2 Si 0.38527(16) 0.37128(10) 0.82983(8) 0.0235(4) Uani 1 1 d . . . . .
N1 N 0.5355(4) 0.3249(3) 0.5745(2) 0.0164(11) Uani 1 1 d . . . . .
N2 N 0.5244(4) 0.2087(3) 0.5665(2) 0.0182(11) Uani 1 1 d . . . . .
C1 C 0.5114(5) 0.2640(3) 0.6072(3) 0.0165(13) Uani 1 1 d . . . . .
C4 C 0.5393(5) 0.3979(3) 0.5998(3) 0.0180(13) Uani 1 1 d . . . . .
C22 C 0.7442(5) 0.1469(3) 0.6386(3) 0.0223(14) Uani 1 1 d . . . . .
H22 H 0.7265 0.1990 0.6271 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6450(5) 0.4207(3) 0.6390(3) 0.0195(13) Uani 1 1 d . . . . .
C2 C 0.5631(5) 0.3076(3) 0.5153(3) 0.0222(14) Uani 1 1 d . . . . .
H2 H 0.5830 0.3408 0.4841 0.027 Uiso 1 1 calc R . . . .
C13 C 0.7557(5) 0.3714(3) 0.6564(3) 0.0221(14) Uani 1 1 d . . . . .
H13 H 0.7246 0.3202 0.6556 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5565(5) 0.2340(4) 0.5099(3) 0.0246(14) Uani 1 1 d . . . . .
H3 H 0.5710 0.2056 0.4745 0.030 Uiso 1 1 calc R . . . .
C5 C 0.4355(5) 0.4429(3) 0.5829(3) 0.0181(13) Uani 1 1 d . . . . .
C25 C 0.2997(5) 0.1274(3) 0.5277(3) 0.0250(15) Uani 1 1 d . . . . .
H25 H 0.3287 0.1691 0.5036 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5200(5) 0.1331(3) 0.5849(3) 0.0188(13) Uani 1 1 d . . . . .
C36 C 0.0986(5) 0.2632(3) 0.7017(3) 0.0240(14) Uani 1 1 d . . . . .
H36A H 0.1049 0.3161 0.7077 0.036 Uiso 1 1 calc GR . . . .
H36B H 0.0115 0.2487 0.6969 0.036 Uiso 1 1 calc GR . . . .
H36C H 0.1341 0.2495 0.6636 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.6478(6) 0.4928(3) 0.6601(3) 0.0243(14) Uani 1 1 d . . . . .
H8 H 0.7191 0.5104 0.6861 0.029 Uiso 1 1 calc R . . . .
C35 C 0.1000(6) 0.2359(4) 0.8418(3) 0.0292(15) Uani 1 1 d . . . . .
H35A H 0.1399 0.2101 0.8792 0.044 Uiso 1 1 calc GR . . . .
H35B H 0.0141 0.2196 0.8319 0.044 Uiso 1 1 calc GR . . . .
H35C H 0.1017 0.2884 0.8501 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.4450(5) 0.5140(3) 0.6061(3) 0.0226(14) Uani 1 1 d . . . . .
H6 H 0.3778 0.5466 0.5955 0.027 Uiso 1 1 calc R . . . .
C17 C 0.6253(5) 0.1037(3) 0.6204(3) 0.0218(14) Uani 1 1 d . . . . .
C7 C 0.5497(6) 0.5382(3) 0.6439(3) 0.0264(15) Uani 1 1 d . . . . .
H7 H 0.5535 0.5869 0.6589 0.032 Uiso 1 1 calc R . . . .
C10 C 0.3177(5) 0.4148(3) 0.5451(3) 0.0248(15) Uani 1 1 d . . . . .
H10 H 0.3391 0.3711 0.5209 0.030 Uiso 1 1 calc R . . . .
C21 C 0.4124(6) 0.0934(3) 0.5656(3) 0.0237(14) Uani 1 1 d . . . . .
C34 C 0.1736(6) 0.1159(3) 0.7563(3) 0.0278(15) Uani 1 1 d . . . . .
H34A H 0.2221 0.1035 0.7224 0.042 Uiso 1 1 calc GR . . . .
H34B H 0.0870 0.1027 0.7433 0.042 Uiso 1 1 calc GR . . . .
H34C H 0.2057 0.0891 0.7947 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.6190(6) 0.0309(3) 0.6385(3) 0.0268(15) Uani 1 1 d . . . . .
H18 H 0.6882 0.0089 0.6632 0.032 Uiso 1 1 calc R . . . .
C20 C 0.4118(6) 0.0202(3) 0.5849(3) 0.0299(16) Uani 1 1 d . . . . .
H20 H 0.3407 -0.0091 0.5730 0.036 Uiso 1 1 calc R . . . .
C14 C 0.8225(6) 0.3860(4) 0.7227(3) 0.0377(18) Uani 1 1 d . . . . .
H14A H 0.8670 0.4323 0.7231 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.8813 0.3466 0.7351 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.7621 0.3884 0.7526 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.2505(6) 0.4250(3) 0.7899(3) 0.0337(17) Uani 1 1 d . . . . .
H28A H 0.2559 0.4286 0.7446 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.2518 0.4740 0.8083 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.1733 0.4005 0.7961 0.051 Uiso 1 1 calc GR . . . .
C19 C 0.5141(6) -0.0093(4) 0.6211(3) 0.0336(17) Uani 1 1 d . . . . .
H19 H 0.5118 -0.0586 0.6343 0.040 Uiso 1 1 calc R . . . .
C15 C 0.8454(6) 0.3768(4) 0.6078(3) 0.0341(17) Uani 1 1 d . . . . .
H15A H 0.8017 0.3658 0.5656 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.9129 0.3419 0.6184 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.8793 0.4262 0.6081 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.2573(6) 0.4709(4) 0.4978(3) 0.0343(17) Uani 1 1 d . . . . .
H12A H 0.2303 0.5129 0.5207 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.1858 0.4489 0.4719 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.3171 0.4868 0.4704 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.3735(6) 0.3716(4) 0.9174(3) 0.0305(16) Uani 1 1 d . . . . .
H29A H 0.2941 0.3506 0.9245 0.046 Uiso 1 1 calc GR . . . .
H29B H 0.3791 0.4218 0.9332 0.046 Uiso 1 1 calc GR . . . .
H29C H 0.4410 0.3428 0.9399 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.8463(6) 0.1212(4) 0.6028(3) 0.0370(18) Uani 1 1 d . . . . .
H24A H 0.8649 0.0700 0.6129 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.9204 0.1507 0.6149 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.8196 0.1262 0.5572 0.056 Uiso 1 1 calc GR . . . .
C32 C 0.5200(6) 0.0855(4) 0.8241(3) 0.0369(18) Uani 1 1 d . . . . .
H32A H 0.4395 0.0616 0.8144 0.055 Uiso 1 1 calc GR . . . .
H32B H 0.5745 0.0555 0.8539 0.055 Uiso 1 1 calc GR . . . .
H32C H 0.5568 0.0918 0.7851 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.4212(7) 0.1601(4) 0.9329(3) 0.0419(19) Uani 1 1 d . . . . .
H31A H 0.4138 0.2061 0.9553 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.4706 0.1257 0.9609 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.3388 0.1398 0.9199 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.5267(6) 0.4238(4) 0.8173(3) 0.0392(19) Uani 1 1 d . . . . .
H30A H 0.6005 0.3971 0.8360 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.5250 0.4716 0.8374 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.5287 0.4300 0.7718 0.059 Uiso 1 1 calc GR . . . .
C33 C 0.6570(6) 0.2143(4) 0.8883(4) 0.045(2) Uani 1 1 d . . . . .
H33A H 0.7014 0.2213 0.8519 0.067 Uiso 1 1 calc GR . . . .
H33B H 0.7025 0.1798 0.9179 0.067 Uiso 1 1 calc GR . . . .
H33C H 0.6495 0.2610 0.9096 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.2274(6) 0.3908(5) 0.5897(3) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.2688 0.3568 0.6211 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.1563 0.3667 0.5654 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.1992 0.4335 0.6113 0.071 Uiso 1 1 calc GR . . . .
C27 C 0.2299(8) 0.0753(5) 0.4799(4) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.2872 0.0541 0.4535 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.1648 0.1019 0.4532 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.1927 0.0364 0.5024 0.090 Uiso 1 1 calc GR . . . .
C23 C 0.7846(7) 0.1435(5) 0.7093(3) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.7168 0.1597 0.7316 0.084 Uiso 1 1 calc GR . . . .
H23B H 0.8564 0.1752 0.7206 0.084 Uiso 1 1 calc GR . . . .
H23C H 0.8068 0.0933 0.7216 0.084 Uiso 1 1 calc GR . . . .
C26 C 0.2159(7) 0.1573(6) 0.5709(4) 0.076(3) Uani 1 1 d . . . . .
H26A H 0.1736 0.1172 0.5893 0.114 Uiso 1 1 calc GR . . . .
H26B H 0.1547 0.1893 0.5470 0.114 Uiso 1 1 calc GR . . . .
H26C H 0.2644 0.1851 0.6048 0.114 Uiso 1 1 calc GR . . . .


_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 Si1 2.2825(18) . ?
Ni1 C1 1.935(6) . ?
Si1 Si4 2.333(2) . ?
Si1 Si3 2.336(2) . ?
Si1 Si2 2.335(2) . ?
Si4 C36 1.880(6) . ?
Si4 C35 1.891(6) . ?
Si4 C34 1.873(6) . ?
Si3 C32 1.884(7) . ?
Si3 C31 1.888(7) . ?
Si3 C33 1.872(7) . ?
Si2 C28 1.878(7) . ?
Si2 C29 1.891(6) . ?
Si2 C30 1.872(7) . ?
N1 C1 1.365(7) . ?
N1 C4 1.445(7) . ?
N1 C2 1.376(7) . ?
N2 C1 1.356(7) . ?
N2 C3 1.384(7) . ?
N2 C16 1.445(7) . ?
C4 C9 1.394(8) . ?
C4 C5 1.410(8) . ?
C22 H22 1.0000 . ?
C22 C17 1.527(8) . ?
C22 C24 1.512(9) . ?
C22 C23 1.514(9) . ?
C9 C13 1.516(8) . ?
C9 C8 1.397(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(8) . ?
C13 H13 1.0000 . ?
C13 C14 1.525(8) . ?
C13 C15 1.525(9) . ?
C3 H3 0.9500 . ?
C5 C6 1.396(8) . ?
C5 C10 1.513(8) . ?
C25 H25 1.0000 . ?
C25 C21 1.512(8) . ?
C25 C27 1.525(9) . ?
C25 C26 1.491(10) . ?
C16 C17 1.398(8) . ?
C16 C21 1.397(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.365(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.380(8) . ?
C17 C18 1.398(8) . ?
C7 H7 0.9500 . ?
C10 H10 1.0000 . ?
C10 C12 1.529(8) . ?
C10 C11 1.527(9) . ?
C21 C20 1.409(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.371(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C19 H19 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C1 Ni1 Si1 175.81(17) . . ?
Ni1 Si1 Si4 109.81(8) . . ?
Ni1 Si1 Si3 114.80(8) . . ?
Ni1 Si1 Si2 111.00(8) . . ?
Si4 Si1 Si3 106.81(9) . . ?
Si4 Si1 Si2 104.81(8) . . ?
Si2 Si1 Si3 109.05(9) . . ?
C36 Si4 Si1 109.3(2) . . ?
C36 Si4 C35 106.9(3) . . ?
C35 Si4 Si1 114.2(2) . . ?
C34 Si4 Si1 111.4(2) . . ?
C34 Si4 C36 107.0(3) . . ?
C34 Si4 C35 107.7(3) . . ?
C32 Si3 Si1 110.2(2) . . ?
C32 Si3 C31 106.4(3) . . ?
C31 Si3 Si1 114.4(2) . . ?
C33 Si3 Si1 110.7(2) . . ?
C33 Si3 C32 107.3(3) . . ?
C33 Si3 C31 107.6(4) . . ?
C28 Si2 Si1 111.1(2) . . ?
C28 Si2 C29 106.9(3) . . ?
C29 Si2 Si1 114.0(2) . . ?
C30 Si2 Si1 110.4(2) . . ?
C30 Si2 C28 106.0(3) . . ?
C30 Si2 C29 108.0(3) . . ?
C1 N1 C4 124.6(5) . . ?
C1 N1 C2 111.2(5) . . ?
C2 N1 C4 124.1(5) . . ?
C1 N2 C3 111.7(5) . . ?
C1 N2 C16 122.4(5) . . ?
C3 N2 C16 125.5(5) . . ?
N1 C1 Ni1 127.6(4) . . ?
N2 C1 Ni1 128.3(4) . . ?
N2 C1 N1 104.0(5) . . ?
C9 C4 N1 118.8(5) . . ?
C9 C4 C5 123.3(5) . . ?
C5 C4 N1 117.9(5) . . ?
C17 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C17 111.6(5) . . ?
C24 C22 C23 110.9(6) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C17 110.7(5) . . ?
C4 C9 C13 122.4(5) . . ?
C4 C9 C8 117.2(5) . . ?
C8 C9 C13 120.4(5) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(5) . . ?
C3 C2 H2 126.5 . . ?
C9 C13 H13 107.4 . . ?
C9 C13 C14 112.7(5) . . ?
C9 C13 C15 111.1(5) . . ?
C14 C13 H13 107.4 . . ?
C14 C13 C15 110.5(5) . . ?
C15 C13 H13 107.4 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.1(5) . . ?
C2 C3 H3 126.9 . . ?
C4 C5 C10 122.1(5) . . ?
C6 C5 C4 116.1(5) . . ?
C6 C5 C10 121.6(5) . . ?
C21 C25 H25 107.5 . . ?
C21 C25 C27 113.3(6) . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C26 C25 C21 110.3(6) . . ?
C26 C25 C27 110.6(6) . . ?
C17 C16 N2 117.6(5) . . ?
C21 C16 N2 118.7(5) . . ?
C21 C16 C17 123.7(5) . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C16 C17 C22 123.1(5) . . ?
C18 C17 C22 120.0(5) . . ?
C18 C17 C16 116.9(5) . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C12 112.4(5) . . ?
C5 C10 C11 110.0(5) . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 110.4(5) . . ?
C16 C21 C25 122.2(5) . . ?
C16 C21 C20 116.8(5) . . ?
C20 C21 C25 121.0(5) . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C19 C20 121.6(6) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
####################################################################### 
# 
# 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_rjw6042_orange
_database_code_depnum_ccdc_archive 'CCDC 1896672'
loop_
_audit_author_name
_audit_author_address
'Ryan Witzke'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;
_audit_creation_date             2019-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H67 Ni P2 Si4, B C24 F20'
_chemical_formula_sum            'C51 H67 B F20 Ni P2 Si4'
_chemical_formula_weight         1303.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni Si P C B F H'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5880(5)
_cell_length_b                   27.7435(9)
_cell_length_c                   17.8008(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.410(4)
_cell_angle_gamma                90
_cell_volume                     5993.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13075
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.7500
_cell_measurement_theta_min      2.9630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50009
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.832
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50    3.50    --  -13.60 -19.00  77.00   50
  2  ω    -15.00  37.00   0.50    3.50    --  -13.60 -99.00   0.00  104
  3  ω    -15.00  30.00   0.50    3.50    --  -13.60 -99.00 120.00   90
  4  ω    -48.00  72.00   0.50    3.50    --  -13.60  38.00 -60.00  240
  5  ω     40.00  66.00   0.50    3.50    --   13.83 179.00 -30.00   52
  6  ω     42.00 103.00   0.50    3.50    --   13.83 179.00 -90.00  122
  7  ω     38.00  86.00   0.50    3.50    --   13.83 179.00 -60.00   96
  8  ω    -50.00 -24.00   0.50    3.50    --   13.83  19.00-114.00   52
  9  ω   -100.00 -50.00   0.50    3.50    --  -13.60  19.00-114.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0493217000
_diffrn_orient_matrix_UB_12      0.0060066000
_diffrn_orient_matrix_UB_13      -0.0099516000
_diffrn_orient_matrix_UB_21      -0.0279083000
_diffrn_orient_matrix_UB_22      -0.0020601000
_diffrn_orient_matrix_UB_23      -0.0400954000
_diffrn_orient_matrix_UB_31      -0.0142823000
_diffrn_orient_matrix_UB_32      0.0247730000
_diffrn_orient_matrix_UB_33      -0.0009105000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7188
_reflns_number_total             10967
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         10967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+2.2169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C23(H23A,H23B,
 H23C), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C25(H25A,H25B,H25C), C3(H3A,H3B,
 H3C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C11(H11A,
 H11B,H11C), C15(H15A,H15B,H15C), C4(H4A,H4B,H4C), C21(H21A,H21B,H21C),
 C17(H17A,H17B,H17C), C7(H7A,H7B,H7C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C5(H5A,
 H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.89987(4) 0.43807(2) 0.76796(3) 0.02736(15) Uani 1 1 d . . . . .
P1 P 0.83678(8) 0.36145(3) 0.74926(5) 0.0226(2) Uani 1 1 d . . . . .
P2 P 0.77897(8) 0.46427(3) 0.66620(5) 0.0230(2) Uani 1 1 d . . . . .
Si2 Si 1.16284(8) 0.53582(4) 0.79626(6) 0.0266(3) Uani 1 1 d . . . . .
Si4 Si 1.14547(9) 0.62012(4) 0.79089(6) 0.0281(3) Uani 1 1 d . . . . .
Si1 Si 1.00432(10) 0.50082(4) 0.82047(6) 0.0363(3) Uani 1 1 d . . . . .
Si3 Si 1.31051(11) 0.51239(5) 0.90128(7) 0.0473(4) Uani 1 1 d . . . . .
F1 F 0.15979(15) 0.27467(7) 0.44890(11) 0.0264(5) Uani 1 1 d . . . . .
F5 F 0.48155(15) 0.36276(7) 0.56955(11) 0.0256(5) Uani 1 1 d . . . . .
F15 F 0.51821(16) 0.27078(7) 0.62939(11) 0.0291(5) Uani 1 1 d . . . . .
F6 F 0.44763(15) 0.36438(7) 0.40548(12) 0.0269(5) Uani 1 1 d . . . . .
F4 F 0.36309(17) 0.42233(7) 0.62901(12) 0.0306(5) Uani 1 1 d . . . . .
F16 F 0.23100(16) 0.33408(7) 0.34584(11) 0.0272(5) Uani 1 1 d . . . . .
F2 F 0.04039(16) 0.33826(8) 0.50448(12) 0.0341(5) Uani 1 1 d . . . . .
F10 F 0.61790(16) 0.22082(7) 0.52327(12) 0.0310(5) Uani 1 1 d . . . . .
F11 F 0.26271(17) 0.17942(7) 0.43873(12) 0.0351(6) Uani 1 1 d . . . . .
F3 F 0.13992(17) 0.41300(8) 0.59487(12) 0.0356(6) Uani 1 1 d . . . . .
F20 F 0.44773(17) 0.19224(7) 0.38525(12) 0.0350(6) Uani 1 1 d . . . . .
F9 F 0.80615(16) 0.25027(8) 0.49967(12) 0.0357(6) Uani 1 1 d . . . . .
F7 F 0.63835(17) 0.39380(7) 0.38579(13) 0.0369(6) Uani 1 1 d . . . . .
F8 F 0.82049(17) 0.33636(8) 0.42977(13) 0.0394(6) Uani 1 1 d . . . . .
F14 F 0.51188(18) 0.20394(8) 0.73543(12) 0.0398(6) Uani 1 1 d . . . . .
F17 F 0.15955(18) 0.31368(8) 0.19666(12) 0.0414(6) Uani 1 1 d . . . . .
F18 F 0.22411(19) 0.23179(9) 0.13802(12) 0.0497(7) Uani 1 1 d . . . . .
F13 F 0.3873(2) 0.12313(8) 0.69444(15) 0.0529(7) Uani 1 1 d . . . . .
F19 F 0.3697(2) 0.17144(9) 0.23439(14) 0.0526(7) Uani 1 1 d . . . . .
F12 F 0.2624(2) 0.11292(8) 0.54420(15) 0.0546(7) Uani 1 1 d . . . . .
C28 C 0.3271(3) 0.31585(12) 0.50264(18) 0.0166(8) Uani 1 1 d . . . . .
C33 C 0.3722(3) 0.35447(12) 0.55042(19) 0.0184(8) Uani 1 1 d . . . . .
C29 C 0.2136(3) 0.31219(12) 0.49072(19) 0.0201(8) Uani 1 1 d . . . . .
C32 C 0.3121(3) 0.38654(12) 0.5817(2) 0.0220(8) Uani 1 1 d . . . . .
C30 C 0.1494(3) 0.34414(13) 0.51889(19) 0.0215(8) Uani 1 1 d . . . . .
C35 C 0.5349(3) 0.33465(12) 0.43170(19) 0.0201(8) Uani 1 1 d . . . . .
C34 C 0.5210(3) 0.29164(12) 0.46727(18) 0.0181(8) Uani 1 1 d . . . . .
C46 C 0.3401(3) 0.26296(12) 0.37525(19) 0.0197(8) Uani 1 1 d . . . . .
C45 C 0.4538(3) 0.23146(13) 0.6052(2) 0.0234(8) Uani 1 1 d . . . . .
C37 C 0.7248(3) 0.32232(14) 0.4428(2) 0.0258(9) Uani 1 1 d . . . . .
C36 C 0.6316(3) 0.35090(13) 0.4199(2) 0.0255(9) Uani 1 1 d . . . . .
C48 C 0.2295(3) 0.28267(15) 0.2443(2) 0.0297(9) Uani 1 1 d . . . . .
C40 C 0.3942(3) 0.22829(13) 0.5275(2) 0.0214(8) Uani 1 1 d . . . . .
C39 C 0.6175(3) 0.26454(13) 0.48878(19) 0.0212(8) Uani 1 1 d . . . . .
C47 C 0.2681(3) 0.29256(13) 0.32281(19) 0.0217(8) Uani 1 1 d . . . . .
C51 C 0.3734(3) 0.22312(14) 0.3410(2) 0.0280(9) Uani 1 1 d . . . . .
C38 C 0.7163(3) 0.27906(13) 0.4777(2) 0.0249(9) Uani 1 1 d . . . . .
C31 C 0.2001(3) 0.38183(13) 0.5651(2) 0.0244(9) Uani 1 1 d . . . . .
C44 C 0.4532(3) 0.19724(14) 0.6612(2) 0.0286(9) Uani 1 1 d . . . . .
C22 C 0.8267(3) 0.48218(13) 0.5786(2) 0.0290(9) Uani 1 1 d . . . . .
C41 C 0.3294(3) 0.18725(13) 0.5112(2) 0.0273(9) Uani 1 1 d . . . . .
C49 C 0.2621(3) 0.24211(15) 0.2142(2) 0.0329(10) Uani 1 1 d . . . . .
C27 C 0.7430(3) 0.36348(13) 0.6507(2) 0.0289(9) Uani 1 1 d . . . . .
H27A H 0.7840 0.3560 0.6131 0.035 Uiso 1 1 calc R . . . .
H27B H 0.6865 0.3391 0.6462 0.035 Uiso 1 1 calc R . . . .
C50 C 0.3361(3) 0.21157(15) 0.2629(2) 0.0330(10) Uani 1 1 d . . . . .
C43 C 0.3894(3) 0.15707(14) 0.6402(2) 0.0349(10) Uani 1 1 d . . . . .
C26 C 0.6887(3) 0.41229(13) 0.6317(2) 0.0270(9) Uani 1 1 d . . . . .
H26A H 0.6267 0.4140 0.6544 0.032 Uiso 1 1 calc R . . . .
H26B H 0.6598 0.4148 0.5756 0.032 Uiso 1 1 calc R . . . .
C42 C 0.3265(3) 0.15206(14) 0.5649(2) 0.0331(10) Uani 1 1 d . . . . .
C10 C 0.7534(3) 0.33784(14) 0.8143(2) 0.0323(10) Uani 1 1 d . . . . .
C8 C 1.0306(3) 0.63768(14) 0.7053(2) 0.0352(10) Uani 1 1 d . . . . .
H8A H 1.0436 0.6245 0.6587 0.053 Uiso 1 1 calc GR . . . .
H8B H 1.0268 0.6722 0.7013 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.9623 0.6254 0.7119 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.7283(3) 0.28374(13) 0.8057(2) 0.0373(11) Uani 1 1 d . . . . .
H12A H 0.6982 0.2761 0.7516 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.6760 0.2755 0.8342 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.7950 0.2658 0.8258 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.7340(3) 0.49987(15) 0.5098(2) 0.0369(10) Uani 1 1 d . . . . .
H24A H 0.6768 0.4760 0.4970 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.7626 0.5052 0.4656 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.7045 0.5295 0.5236 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.9478(3) 0.31799(15) 0.7429(2) 0.0364(10) Uani 1 1 d . . . . .
C18 C 0.6834(4) 0.51157(14) 0.6871(3) 0.0394(11) Uani 1 1 d . . . . .
C23 C 0.8744(4) 0.43642(16) 0.5512(2) 0.0437(11) Uani 1 1 d . . . . .
H23A H 0.9334 0.4243 0.5928 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.9018 0.4440 0.5072 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.8177 0.4124 0.5366 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.8120(4) 0.34988(16) 0.8987(2) 0.0498(12) Uani 1 1 d . . . . .
H13A H 0.8821 0.3339 0.9132 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.7679 0.3392 0.9320 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.8228 0.3841 0.9040 0.075 Uiso 1 1 calc GR . . . .
C9 C 1.2767(3) 0.64612(16) 0.7773(3) 0.0482(12) Uani 1 1 d . . . . .
H9A H 1.3327 0.6451 0.8259 0.072 Uiso 1 1 calc GR . . . .
H9B H 1.2644 0.6789 0.7600 0.072 Uiso 1 1 calc GR . . . .
H9C H 1.3001 0.6276 0.7390 0.072 Uiso 1 1 calc GR . . . .
C25 C 0.9174(4) 0.51961(18) 0.5984(3) 0.0568(14) Uani 1 1 d . . . . .
H25A H 0.8893 0.5488 0.6148 0.085 Uiso 1 1 calc GR . . . .
H25B H 0.9432 0.5260 0.5532 0.085 Uiso 1 1 calc GR . . . .
H25C H 0.9773 0.5078 0.6396 0.085 Uiso 1 1 calc GR . . . .
C3 C 1.2015(4) 0.51498(16) 0.7060(2) 0.0463(12) Uani 1 1 d . . . . .
H3A H 1.1541 0.5301 0.6609 0.070 Uiso 1 1 calc GR . . . .
H3B H 1.1934 0.4806 0.7013 0.070 Uiso 1 1 calc GR . . . .
H3C H 1.2767 0.5236 0.7100 0.070 Uiso 1 1 calc GR . . . .
B1 B 0.3959(3) 0.27449(14) 0.4686(2) 0.0196(9) Uani 1 1 d . . . . .
C16 C 1.0170(4) 0.30338(17) 0.8237(3) 0.0509(13) Uani 1 1 d . . . . .
H16A H 1.0443 0.3318 0.8535 0.076 Uiso 1 1 calc GR . . . .
H16B H 1.0778 0.2839 0.8188 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.9723 0.2853 0.8498 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.6662(4) 0.50013(16) 0.7673(3) 0.0516(13) Uani 1 1 d . . . . .
H20A H 0.6232 0.4713 0.7640 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.6283 0.5264 0.7838 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.7365 0.4955 0.8042 0.077 Uiso 1 1 calc GR . . . .
C19 C 0.5697(4) 0.51246(16) 0.6274(3) 0.0537(13) Uani 1 1 d . . . . .
H19A H 0.5781 0.5216 0.5773 0.081 Uiso 1 1 calc GR . . . .
H19B H 0.5231 0.5353 0.6437 0.081 Uiso 1 1 calc GR . . . .
H19C H 0.5370 0.4810 0.6241 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.6420(4) 0.36397(16) 0.7937(3) 0.0520(13) Uani 1 1 d . . . . .
H11A H 0.6540 0.3982 0.7953 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.6018 0.3554 0.8307 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.6004 0.3547 0.7424 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.9055(4) 0.27262(16) 0.6963(3) 0.0538(14) Uani 1 1 d . . . . .
H15A H 0.8604 0.2546 0.7222 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.9668 0.2532 0.6923 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.8626 0.2815 0.6451 0.081 Uiso 1 1 calc GR . . . .
C4 C 1.2745(4) 0.51640(17) 0.9966(2) 0.0573(14) Uani 1 1 d . . . . .
H4A H 1.2460 0.5479 1.0020 0.086 Uiso 1 1 calc GR . . . .
H4B H 1.3393 0.5107 1.0384 0.086 Uiso 1 1 calc GR . . . .
H4C H 1.2198 0.4926 0.9981 0.086 Uiso 1 1 calc GR . . . .
C21 C 0.7377(4) 0.56141(14) 0.6907(3) 0.0516(13) Uani 1 1 d . . . . .
H21A H 0.8120 0.5597 0.7229 0.077 Uiso 1 1 calc GR . . . .
H21B H 0.6968 0.5843 0.7123 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.7381 0.5713 0.6391 0.077 Uiso 1 1 calc GR . . . .
C17 C 1.0217(4) 0.34557(18) 0.7015(3) 0.0553(13) Uani 1 1 d . . . . .
H17A H 0.9812 0.3523 0.6488 0.083 Uiso 1 1 calc GR . . . .
H17B H 1.0851 0.3264 0.7015 0.083 Uiso 1 1 calc GR . . . .
H17C H 1.0450 0.3753 0.7284 0.083 Uiso 1 1 calc GR . . . .
C1 C 1.0368(6) 0.4416(2) 0.8753(3) 0.071(2) Uani 1 1 d . . . . .
C7 C 1.1246(4) 0.64473(15) 0.8834(3) 0.0517(13) Uani 1 1 d . . . . .
H7A H 1.0503 0.6385 0.8853 0.078 Uiso 1 1 calc GR . . . .
H7B H 1.1377 0.6789 0.8855 0.078 Uiso 1 1 calc GR . . . .
H7C H 1.1750 0.6295 0.9269 0.078 Uiso 1 1 calc GR . . . .
C2 C 0.9467(4) 0.5431(2) 0.8826(3) 0.0698(17) Uani 1 1 d . . . . .
H2A H 0.9116 0.5699 0.8516 0.105 Uiso 1 1 calc GR . . . .
H2B H 1.0055 0.5547 0.9249 0.105 Uiso 1 1 calc GR . . . .
H2C H 0.8938 0.5263 0.9030 0.105 Uiso 1 1 calc GR . . . .
C6 C 1.3521(5) 0.4492(2) 0.8843(3) 0.0802(18) Uani 1 1 d . . . . .
H6A H 1.2905 0.4279 0.8796 0.120 Uiso 1 1 calc GR . . . .
H6B H 1.4117 0.4392 0.9273 0.120 Uiso 1 1 calc GR . . . .
H6C H 1.3754 0.4481 0.8371 0.120 Uiso 1 1 calc GR . . . .
C5 C 1.4287(4) 0.5533(2) 0.9044(4) 0.088(2) Uani 1 1 d . . . . .
H5A H 1.4410 0.5552 0.8535 0.132 Uiso 1 1 calc GR . . . .
H5B H 1.4936 0.5410 0.9407 0.132 Uiso 1 1 calc GR . . . .
H5C H 1.4124 0.5849 0.9206 0.132 Uiso 1 1 calc GR . . . .
H1A H 0.989(4) 0.4141(18) 0.851(3) 0.068(15) Uiso 1 1 d . . . . .
H1B H 1.027(7) 0.450(3) 0.935(5) 0.18(4) Uiso 1 1 d . . . . .
H1C H 1.113(7) 0.427(3) 0.868(5) 0.16(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.2628(10) . ?
Ni1 P2 2.1588(10) . ?
Ni1 Si1 2.2315(11) . ?
Ni1 H1A 1.74(4) . ?
P1 C27 1.837(3) . ?
P1 C10 1.876(4) . ?
P1 C14 1.872(4) . ?
P2 C22 1.881(4) . ?
P2 C26 1.838(4) . ?
P2 C18 1.883(4) . ?
Si2 Si4 2.3487(15) . ?
Si2 Si1 2.3595(16) . ?
Si2 Si3 2.3507(15) . ?
Si2 C3 1.889(4) . ?
Si4 C8 1.865(4) . ?
Si4 C9 1.876(4) . ?
Si4 C7 1.864(5) . ?
Si1 C1 1.899(5) . ?
Si1 C2 1.885(5) . ?
Si3 C4 1.871(5) . ?
Si3 C6 1.878(5) . ?
Si3 C5 1.860(6) . ?
F1 C29 1.352(4) . ?
F5 C33 1.348(4) . ?
F15 C45 1.359(4) . ?
F6 C35 1.354(4) . ?
F4 C32 1.349(4) . ?
F16 C47 1.347(4) . ?
F2 C30 1.337(4) . ?
F10 C39 1.359(4) . ?
F11 C41 1.356(4) . ?
F3 C31 1.347(4) . ?
F20 C51 1.355(4) . ?
F9 C38 1.355(4) . ?
F7 C36 1.349(4) . ?
F8 C37 1.344(4) . ?
F14 C44 1.345(4) . ?
F17 C48 1.356(4) . ?
F18 C49 1.344(4) . ?
F13 C43 1.354(4) . ?
F19 C50 1.339(4) . ?
F12 C42 1.345(4) . ?
C28 C33 1.392(5) . ?
C28 C29 1.391(5) . ?
C28 B1 1.647(5) . ?
C33 C32 1.378(5) . ?
C29 C30 1.381(5) . ?
C32 C31 1.368(5) . ?
C30 C31 1.378(5) . ?
C35 C34 1.384(5) . ?
C35 C36 1.365(5) . ?
C34 C39 1.393(5) . ?
C34 B1 1.652(5) . ?
C46 C47 1.385(5) . ?
C46 C51 1.380(5) . ?
C46 B1 1.655(5) . ?
C45 C40 1.389(5) . ?
C45 C44 1.378(5) . ?
C37 C36 1.384(5) . ?
C37 C38 1.368(5) . ?
C48 C47 1.379(5) . ?
C48 C49 1.356(6) . ?
C40 C41 1.386(5) . ?
C40 B1 1.660(5) . ?
C39 C38 1.370(5) . ?
C51 C50 1.382(5) . ?
C44 C43 1.367(6) . ?
C22 C24 1.531(5) . ?
C22 C23 1.538(6) . ?
C22 C25 1.514(5) . ?
C41 C42 1.374(5) . ?
C49 C50 1.381(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.514(5) . ?
C43 C42 1.370(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C10 C12 1.533(5) . ?
C10 C13 1.524(5) . ?
C10 C11 1.534(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C14 C16 1.525(5) . ?
C14 C15 1.524(6) . ?
C14 C17 1.536(6) . ?
C18 C20 1.532(6) . ?
C18 C19 1.540(6) . ?
C18 C21 1.536(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1 H1A 1.00(5) . ?
C1 H1B 1.13(9) . ?
C1 H1C 1.09(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 H1A 83.5(17) . . ?
P2 Ni1 P1 92.94(4) . . ?
P2 Ni1 Si1 107.12(4) . . ?
P2 Ni1 H1A 175.3(17) . . ?
Si1 Ni1 P1 159.92(4) . . ?
Si1 Ni1 H1A 76.5(17) . . ?
C27 P1 Ni1 102.89(12) . . ?
C27 P1 C10 106.11(18) . . ?
C27 P1 C14 105.21(18) . . ?
C10 P1 Ni1 117.99(13) . . ?
C14 P1 Ni1 112.06(14) . . ?
C14 P1 C10 111.20(19) . . ?
C22 P2 Ni1 118.38(12) . . ?
C22 P2 C18 109.97(18) . . ?
C26 P2 Ni1 104.57(11) . . ?
C26 P2 C22 103.64(17) . . ?
C26 P2 C18 104.02(19) . . ?
C18 P2 Ni1 114.43(14) . . ?
Si4 Si2 Si1 110.07(6) . . ?
Si4 Si2 Si3 110.68(6) . . ?
Si3 Si2 Si1 105.63(6) . . ?
C3 Si2 Si4 108.21(15) . . ?
C3 Si2 Si1 116.81(15) . . ?
C3 Si2 Si3 105.28(15) . . ?
C8 Si4 Si2 109.69(13) . . ?
C8 Si4 C9 108.2(2) . . ?
C9 Si4 Si2 108.21(15) . . ?
C7 Si4 Si2 111.23(15) . . ?
C7 Si4 C8 111.4(2) . . ?
C7 Si4 C9 108.0(2) . . ?
Ni1 Si1 Si2 132.63(6) . . ?
C1 Si1 Ni1 64.09(15) . . ?
C1 Si1 Si2 111.9(2) . . ?
C2 Si1 Ni1 117.13(15) . . ?
C2 Si1 Si2 109.07(15) . . ?
C2 Si1 C1 107.5(3) . . ?
C4 Si3 Si2 111.93(16) . . ?
C4 Si3 C6 110.3(2) . . ?
C6 Si3 Si2 108.99(18) . . ?
C5 Si3 Si2 108.17(16) . . ?
C5 Si3 C4 108.7(3) . . ?
C5 Si3 C6 108.7(3) . . ?
C33 C28 B1 126.3(3) . . ?
C29 C28 C33 112.6(3) . . ?
C29 C28 B1 120.8(3) . . ?
F5 C33 C28 120.6(3) . . ?
F5 C33 C32 114.9(3) . . ?
C32 C33 C28 124.5(3) . . ?
F1 C29 C28 119.0(3) . . ?
F1 C29 C30 116.0(3) . . ?
C30 C29 C28 125.1(3) . . ?
F4 C32 C33 120.4(3) . . ?
F4 C32 C31 119.8(3) . . ?
C31 C32 C33 119.7(3) . . ?
F2 C30 C29 121.5(3) . . ?
F2 C30 C31 119.7(3) . . ?
C31 C30 C29 118.7(3) . . ?
F6 C35 C34 119.6(3) . . ?
F6 C35 C36 114.9(3) . . ?
C36 C35 C34 125.5(3) . . ?
C35 C34 C39 112.6(3) . . ?
C35 C34 B1 119.5(3) . . ?
C39 C34 B1 127.3(3) . . ?
C47 C46 B1 126.1(3) . . ?
C51 C46 C47 113.5(3) . . ?
C51 C46 B1 120.1(3) . . ?
F15 C45 C40 119.0(3) . . ?
F15 C45 C44 116.2(3) . . ?
C44 C45 C40 124.8(3) . . ?
F8 C37 C36 120.8(3) . . ?
F8 C37 C38 120.9(3) . . ?
C38 C37 C36 118.3(3) . . ?
F7 C36 C35 121.7(3) . . ?
F7 C36 C37 119.2(3) . . ?
C35 C36 C37 119.0(3) . . ?
F17 C48 C47 120.2(4) . . ?
F17 C48 C49 119.6(3) . . ?
C49 C48 C47 120.2(4) . . ?
C45 C40 B1 119.0(3) . . ?
C41 C40 C45 113.2(3) . . ?
C41 C40 B1 127.4(3) . . ?
F10 C39 C34 120.3(3) . . ?
F10 C39 C38 115.7(3) . . ?
C38 C39 C34 124.1(3) . . ?
F16 C47 C46 121.3(3) . . ?
F16 C47 C48 114.9(3) . . ?
C48 C47 C46 123.8(4) . . ?
F20 C51 C46 119.6(3) . . ?
F20 C51 C50 115.8(3) . . ?
C46 C51 C50 124.6(4) . . ?
F9 C38 C37 119.3(3) . . ?
F9 C38 C39 120.3(3) . . ?
C37 C38 C39 120.4(3) . . ?
F3 C31 C32 120.6(3) . . ?
F3 C31 C30 120.1(3) . . ?
C32 C31 C30 119.3(3) . . ?
F14 C44 C45 120.6(3) . . ?
F14 C44 C43 120.8(3) . . ?
C43 C44 C45 118.7(3) . . ?
C24 C22 P2 113.9(3) . . ?
C24 C22 C23 106.9(3) . . ?
C23 C22 P2 106.4(3) . . ?
C25 C22 P2 112.1(3) . . ?
C25 C22 C24 109.5(3) . . ?
C25 C22 C23 107.8(4) . . ?
F11 C41 C40 120.8(3) . . ?
F11 C41 C42 115.1(3) . . ?
C42 C41 C40 124.1(4) . . ?
F18 C49 C48 120.8(4) . . ?
F18 C49 C50 120.2(4) . . ?
C48 C49 C50 119.0(3) . . ?
P1 C27 H27A 109.2 . . ?
P1 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 P1 112.2(2) . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
F19 C50 C51 121.1(4) . . ?
F19 C50 C49 120.1(3) . . ?
C49 C50 C51 118.8(4) . . ?
F13 C43 C44 119.5(4) . . ?
F13 C43 C42 120.8(4) . . ?
C44 C43 C42 119.7(3) . . ?
P2 C26 H26A 108.5 . . ?
P2 C26 H26B 108.5 . . ?
C27 C26 P2 115.1(2) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
F12 C42 C41 120.5(4) . . ?
F12 C42 C43 119.9(4) . . ?
C43 C42 C41 119.6(4) . . ?
C12 C10 P1 114.5(3) . . ?
C12 C10 C11 106.7(3) . . ?
C13 C10 P1 109.2(3) . . ?
C13 C10 C12 110.3(3) . . ?
C13 C10 C11 107.7(4) . . ?
C11 C10 P1 108.3(3) . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C14 P1 111.3(3) . . ?
C16 C14 C17 108.5(4) . . ?
C15 C14 P1 114.0(3) . . ?
C15 C14 C16 108.9(3) . . ?
C15 C14 C17 108.6(4) . . ?
C17 C14 P1 105.4(3) . . ?
C20 C18 P2 107.2(3) . . ?
C20 C18 C19 108.1(4) . . ?
C20 C18 C21 108.6(4) . . ?
C19 C18 P2 113.6(3) . . ?
C21 C18 P2 109.6(3) . . ?
C21 C18 C19 109.6(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C28 B1 C34 113.7(3) . . ?
C28 B1 C46 112.3(3) . . ?
C28 B1 C40 102.1(3) . . ?
C34 B1 C46 101.1(3) . . ?
C34 B1 C40 113.8(3) . . ?
C46 B1 C40 114.3(3) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C1 H1A 115(3) . . ?
Si1 C1 H1B 104(4) . . ?
Si1 C1 H1C 110(4) . . ?
H1A C1 H1B 111(5) . . ?
H1A C1 H1C 96(5) . . ?
H1B C1 H1C 121(6) . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.568
_oxdiff_exptl_absorpt_empirical_full_min 0.415
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ortho-difluorobenzene and pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_rjw_ph2sinew
_database_code_depnum_ccdc_archive 'CCDC 1881710'
loop_
_audit_author_name
_audit_author_address
'Ryan Witzke'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2018-11-27 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;
_audit_creation_date             2018-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            RJW_5_Ph2Sinew
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H94 N4 Ni2 Si2'
_chemical_formula_sum            'C78 H94 N4 Ni2 Si2'
_chemical_formula_weight         1261.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Ni Ni 0.3378 1.1684 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Si Si 0.0864 0.0750 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6870(7)
_cell_length_b                   13.8918(8)
_cell_length_c                   20.3891(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.800(2)
_cell_angle_gamma                90
_cell_volume                     3551.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS, Madison WI'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37354
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5998
_reflns_number_total             7578
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0872P)²+2.4197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1611
_refine_special_details          
;
Total solvent accessible volume / cell = 401.4 Ang^3
Total electron count / cell = 104.4
two disordered molecules of toluene were removed via SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C22(H22), C13(H13), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C35(H35), C2(H2), C39(H39), C3(H3), C8(H8), C19(H19), C7(H7),
 C6(H6), C36(H36), C37(H37), C38(H38), C20(H20), C33(H33), C29(H29), C30(H30),
 C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C11(H11A,H11B,H11C), C14(H14A,H14B,
 H14C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C15(H15A,
 H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.51593(3) 0.41013(2) 0.50529(2) 0.02399(13) Uani 1 1 d . . . . .
Si1 Si 0.49724(6) 0.50404(6) 0.58963(4) 0.02941(19) Uani 1 1 d . . . . .
N2 N 0.64733(17) 0.24187(16) 0.52847(11) 0.0248(5) Uani 1 1 d . . . . .
N1 N 0.50173(17) 0.21311(15) 0.56625(11) 0.0259(5) Uani 1 1 d . . . . .
C17 C 0.8091(2) 0.33662(19) 0.52169(14) 0.0280(6) Uani 1 1 d . . . . .
C18 C 0.8887(2) 0.3632(2) 0.48437(16) 0.0367(7) Uani 1 1 d . . . . .
H18 H 0.9463 0.3998 0.5041 0.044 Uiso 1 1 calc R . . . .
C1 C 0.5524(2) 0.28463(18) 0.53660(12) 0.0226(5) Uani 1 1 d . . . . .
C16 C 0.7254(2) 0.27987(19) 0.49057(13) 0.0264(5) Uani 1 1 d . . . . .
C34 C 0.3703(2) 0.4854(2) 0.62670(15) 0.0339(6) Uani 1 1 d . . . . .
C35 C 0.2812(2) 0.4456(2) 0.58787(16) 0.0369(7) Uani 1 1 d . . . . .
H35 H 0.2844 0.4304 0.5438 0.044 Uiso 1 1 calc R . . . .
C2 C 0.5640(2) 0.1302(2) 0.57566(14) 0.0315(6) Uani 1 1 d . . . . .
H2 H 0.5457 0.0727 0.5944 0.038 Uiso 1 1 calc R . . . .
C5 C 0.3059(2) 0.20928(19) 0.53682(14) 0.0307(6) Uani 1 1 d . . . . .
C39 C 0.3617(3) 0.5084(2) 0.69261(16) 0.0431(8) Uani 1 1 d . . . . .
H39 H 0.4193 0.5361 0.7198 0.052 Uiso 1 1 calc R . . . .
C9 C 0.3897(2) 0.2045(2) 0.65397(15) 0.0341(6) Uani 1 1 d . . . . .
C3 C 0.6550(2) 0.1489(2) 0.55266(14) 0.0305(6) Uani 1 1 d . . . . .
H3 H 0.7125 0.1073 0.5529 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3146(2) 0.2172(2) 0.46352(15) 0.0352(6) Uani 1 1 d . . . . .
H10 H 0.3704 0.2645 0.4591 0.042 Uiso 1 1 calc R . . . .
C4 C 0.3966(2) 0.21314(19) 0.58597(14) 0.0276(6) Uani 1 1 d . . . . .
C22 C 0.8166(2) 0.3686(2) 0.59302(15) 0.0378(7) Uani 1 1 d . . . . .
H22 H 0.7463 0.3598 0.6064 0.045 Uiso 1 1 calc R . . . .
C8 C 0.2885(3) 0.1905(2) 0.67100(16) 0.0432(8) Uani 1 1 d . . . . .
H8 H 0.2814 0.1846 0.7155 0.052 Uiso 1 1 calc R . . . .
C21 C 0.7165(2) 0.2510(2) 0.42431(15) 0.0352(6) Uani 1 1 d . . . . .
C12 C 0.2114(3) 0.2528(2) 0.42160(17) 0.0432(8) Uani 1 1 d . . . . .
H12A H 0.1570 0.2046 0.4211 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.2239 0.2648 0.3771 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.1886 0.3111 0.4404 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.8829(3) 0.3362(2) 0.41942(17) 0.0435(8) Uani 1 1 d . . . . .
H19 H 0.9364 0.3541 0.3953 0.052 Uiso 1 1 calc R . . . .
C7 C 0.1988(3) 0.1852(3) 0.62369(18) 0.0465(8) Uani 1 1 d . . . . .
H7 H 0.1325 0.1751 0.6365 0.056 Uiso 1 1 calc R . . . .
C13 C 0.4851(3) 0.2052(2) 0.70856(15) 0.0390(7) Uani 1 1 d . . . . .
H13 H 0.5489 0.2190 0.6884 0.047 Uiso 1 1 calc R . . . .
C6 C 0.2070(2) 0.1946(2) 0.55747(17) 0.0400(7) Uani 1 1 d . . . . .
H6 H 0.1458 0.1912 0.5260 0.048 Uiso 1 1 calc R . . . .
C36 C 0.1879(3) 0.4281(2) 0.61324(19) 0.0452(8) Uani 1 1 d . . . . .
H36 H 0.1294 0.4014 0.5863 0.054 Uiso 1 1 calc R . . . .
C37 C 0.1814(3) 0.4502(3) 0.67835(19) 0.0487(8) Uani 1 1 d . . . . .
H37 H 0.1189 0.4381 0.6955 0.058 Uiso 1 1 calc R . . . .
C38 C 0.2676(3) 0.4903(3) 0.71779(18) 0.0486(9) Uani 1 1 d . . . . .
H38 H 0.2632 0.5055 0.7617 0.058 Uiso 1 1 calc R . . . .
C20 C 0.7964(3) 0.2816(3) 0.38944(16) 0.0456(8) Uani 1 1 d . . . . .
H20 H 0.7921 0.2651 0.3449 0.055 Uiso 1 1 calc R . . . .
C28 C 0.6044(3) 0.5152(2) 0.66531(16) 0.0391(7) Uani 1 1 d . . . . .
C27 C 0.6637(3) 0.0819(3) 0.3902(2) 0.0572(10) Uani 1 1 d . . . . .
H27A H 0.7265 0.0780 0.3694 0.086 Uiso 1 1 calc GR . . . .
H27B H 0.6080 0.0437 0.3657 0.086 Uiso 1 1 calc GR . . . .
H27C H 0.6795 0.0581 0.4348 0.086 Uiso 1 1 calc GR . . . .
C11 C 0.3492(3) 0.1219(2) 0.43740(17) 0.0463(8) Uani 1 1 d . . . . .
H11A H 0.4121 0.0994 0.4654 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.3642 0.1304 0.3930 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.2931 0.0755 0.4372 0.069 Uiso 1 1 calc GR . . . .
C25 C 0.6273(3) 0.1861(3) 0.39127(16) 0.0476(8) Uani 1 1 d . . . . .
H25 H 0.5690 0.1892 0.4176 0.057 Uiso 1 1 calc R . . . .
C14 C 0.4744(3) 0.2834(3) 0.75937(17) 0.0567(10) Uani 1 1 d . . . . .
H14A H 0.4663 0.3448 0.7376 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.5371 0.2841 0.7923 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.4130 0.2706 0.7803 0.085 Uiso 1 1 calc GR . . . .
C26 C 0.5834(3) 0.2198(3) 0.32078(17) 0.0582(10) Uani 1 1 d . . . . .
H26A H 0.5686 0.2876 0.3213 0.087 Uiso 1 1 calc GR . . . .
H26B H 0.5190 0.1854 0.3049 0.087 Uiso 1 1 calc GR . . . .
H26C H 0.6353 0.2076 0.2921 0.087 Uiso 1 1 calc GR . . . .
C33 C 0.6427(3) 0.4324(3) 0.70047(16) 0.0432(8) Uani 1 1 d . . . . .
H33 H 0.6194 0.3723 0.6842 0.052 Uiso 1 1 calc R . . . .
C24 C 0.8464(3) 0.4726(3) 0.6026(2) 0.0579(10) Uani 1 1 d . . . . .
H24A H 0.9177 0.4821 0.5936 0.087 Uiso 1 1 calc GR . . . .
H24B H 0.8426 0.4910 0.6476 0.087 Uiso 1 1 calc GR . . . .
H24C H 0.7979 0.5113 0.5729 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.6427(3) 0.6032(3) 0.69080(17) 0.0460(8) Uani 1 1 d . . . . .
H29 H 0.6200 0.6596 0.6684 0.055 Uiso 1 1 calc R . . . .
C23 C 0.8965(4) 0.3055(4) 0.63833(19) 0.0681(12) Uani 1 1 d . . . . .
H23A H 0.8724 0.2399 0.6357 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.9017 0.3277 0.6833 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.9652 0.3094 0.6243 0.102 Uiso 1 1 calc GR . . . .
C15 C 0.5011(3) 0.1086(3) 0.74369(18) 0.0556(10) Uani 1 1 d . . . . .
H15A H 0.4396 0.0939 0.7641 0.083 Uiso 1 1 calc GR . . . .
H15B H 0.5631 0.1114 0.7771 0.083 Uiso 1 1 calc GR . . . .
H15C H 0.5104 0.0593 0.7120 0.083 Uiso 1 1 calc GR . . . .
C30 C 0.7153(3) 0.6083(3) 0.74990(18) 0.0560(10) Uani 1 1 d . . . . .
H30 H 0.7399 0.6679 0.7665 0.067 Uiso 1 1 calc R . . . .
C31 C 0.7496(4) 0.5271(4) 0.78281(18) 0.0634(11) Uani 1 1 d . . . . .
H31 H 0.7973 0.5312 0.8221 0.076 Uiso 1 1 calc R . . . .
C32 C 0.7143(3) 0.4378(3) 0.75855(18) 0.0577(10) Uani 1 1 d . . . . .
H32 H 0.7385 0.3820 0.7812 0.069 Uiso 1 1 calc R . . . .
H1 H 0.487(3) 0.631(3) 0.575(2) 0.069(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni1 2.5333(7) 3_666 ?
Ni1 Si1 2.1999(8) . ?
Ni1 Si1 2.2574(8) 3_666 ?
Ni1 C1 1.890(3) . ?
Si1 Ni1 2.2574(8) 3_666 ?
Si1 C34 1.899(3) . ?
Si1 C28 1.900(3) . ?
Si1 H1 1.79(4) . ?
N2 C1 1.375(3) . ?
N2 C16 1.446(3) . ?
N2 C3 1.381(3) . ?
N1 C1 1.373(3) . ?
N1 C2 1.393(3) . ?
N1 C4 1.451(3) . ?
C17 C18 1.404(4) . ?
C17 C16 1.395(4) . ?
C17 C22 1.510(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(5) . ?
C16 C21 1.397(4) . ?
C34 C35 1.391(4) . ?
C34 C39 1.402(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.337(4) . ?
C5 C10 1.519(4) . ?
C5 C4 1.407(4) . ?
C5 C6 1.398(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.392(5) . ?
C9 C4 1.408(4) . ?
C9 C8 1.394(4) . ?
C9 C13 1.514(4) . ?
C3 H3 0.9300 . ?
C10 H10 0.9800 . ?
C10 C12 1.532(4) . ?
C10 C11 1.517(4) . ?
C22 H22 0.9800 . ?
C22 C24 1.498(5) . ?
C22 C23 1.537(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.376(5) . ?
C21 C20 1.391(4) . ?
C21 C25 1.521(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.397(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.522(5) . ?
C13 C15 1.521(5) . ?
C6 H6 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.377(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(5) . ?
C38 H38 0.9300 . ?
C20 H20 0.9300 . ?
C28 C33 1.402(5) . ?
C28 C29 1.388(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C25 1.521(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.533(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C32 1.379(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.402(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.350(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(6) . ?
C32 H32 0.9300 . ?

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
Si1 Ni1 Ni1 54.30(2) 3_666 3_666 ?
Si1 Ni1 Ni1 56.44(2) . 3_666 ?
Si1 Ni1 Si1 110.74(3) . 3_666 ?
C1 Ni1 Ni1 164.96(8) . 3_666 ?
C1 Ni1 Si1 109.47(8) . . ?
C1 Ni1 Si1 139.38(8) . 3_666 ?
Ni1 Si1 Ni1 69.26(3) . 3_666 ?
Ni1 Si1 H1 48.6(13) 3_666 . ?
Ni1 Si1 H1 117.6(13) . . ?
C34 Si1 Ni1 117.21(10) . 3_666 ?
C34 Si1 Ni1 115.45(10) . . ?
C34 Si1 C28 103.46(13) . . ?
C34 Si1 H1 99.3(13) . . ?
C28 Si1 Ni1 127.10(11) . 3_666 ?
C28 Si1 Ni1 122.27(11) . . ?
C28 Si1 H1 94.7(13) . . ?
C1 N2 C16 126.2(2) . . ?
C1 N2 C3 112.1(2) . . ?
C3 N2 C16 121.0(2) . . ?
C1 N1 C2 111.4(2) . . ?
C1 N1 C4 129.4(2) . . ?
C2 N1 C4 119.2(2) . . ?
C18 C17 C22 120.0(3) . . ?
C16 C17 C18 117.6(3) . . ?
C16 C17 C22 122.4(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
N2 C1 Ni1 122.11(18) . . ?
N1 C1 Ni1 135.18(19) . . ?
N1 C1 N2 102.6(2) . . ?
C17 C16 N2 119.9(2) . . ?
C17 C16 C21 123.1(3) . . ?
C21 C16 N2 116.8(2) . . ?
C35 C34 Si1 119.5(2) . . ?
C35 C34 C39 117.4(3) . . ?
C39 C34 Si1 123.1(2) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.1(2) . . ?
C3 C2 H2 126.5 . . ?
C4 C5 C10 121.5(3) . . ?
C6 C5 C10 120.7(3) . . ?
C6 C5 C4 117.7(3) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C4 C9 C13 124.1(3) . . ?
C8 C9 C4 117.1(3) . . ?
C8 C9 C13 118.8(3) . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
C5 C10 H10 107.5 . . ?
C5 C10 C12 112.8(3) . . ?
C12 C10 H10 107.5 . . ?
C11 C10 C5 110.5(2) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 110.7(3) . . ?
C5 C4 N1 119.3(2) . . ?
C5 C4 C9 122.1(3) . . ?
C9 C4 N1 118.1(2) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 110.5(3) . . ?
C24 C22 C17 112.8(3) . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C23 110.0(3) . . ?
C23 C22 H22 107.8 . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C16 C21 C25 122.9(3) . . ?
C20 C21 C16 116.7(3) . . ?
C20 C21 C25 120.4(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C9 C13 H13 108.1 . . ?
C9 C13 C14 111.1(3) . . ?
C9 C13 C15 112.0(3) . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C15 C13 C14 109.2(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C33 C28 Si1 119.9(2) . . ?
C29 C28 Si1 122.8(3) . . ?
C29 C28 C33 117.2(3) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C25 C27 111.3(3) . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C26 111.9(3) . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 110.2(3) . . ?
C26 C25 H25 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C33 H33 119.1 . . ?
C32 C33 C28 121.7(4) . . ?
C32 C33 H33 119.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 200.7 52.1 C7H8
2 0.500 0.500 0.000 200.7 52.1 C7H8

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
####################################################################### 
# 
# 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_RJW_NiSiOx
_database_code_depnum_ccdc_archive 'CCDC 1881711'
loop_
_audit_author_name
_audit_author_address
'Ryan Witzke'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2018-11-27 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        IPrNiCl(SiMe2(SiMe(SiMe3)2))
_chemical_name_common            RJW_NiSiOx
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H63 Cl N2 Ni Si4'
_chemical_formula_weight         730.40

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.488(2)
_cell_length_b                   18.790(3)
_cell_length_c                   27.260(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8446(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5290
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      23.03

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.661
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            40472
_diffrn_reflns_av_unetI/netI     0.1657
_diffrn_reflns_av_R_equivalents  0.1730
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.805
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7714
_reflns_number_gt                3445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1204P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7714
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2541
_refine_ls_wR_factor_gt          0.1933
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
C1 C 0.5847(4) 0.4891(4) 0.4416(3) 0.041(2) Uani 1 1 d . . . . .
H1A H 0.5358 0.4807 0.4220 0.061 Uiso 1 1 calc R U . . .
H1B H 0.5911 0.5402 0.4473 0.061 Uiso 1 1 calc R U . . .
H1C H 0.5798 0.4643 0.4731 0.061 Uiso 1 1 calc R U . . .
C2 C 0.6816(4) 0.3533(4) 0.4094(3) 0.045(2) Uani 1 1 d . . . . .
H2A H 0.6687 0.3370 0.4426 0.067 Uiso 1 1 calc R U . . .
H2B H 0.7363 0.3374 0.4005 0.067 Uiso 1 1 calc R U . . .
H2C H 0.6423 0.3334 0.3861 0.067 Uiso 1 1 calc R U . . .
C3 C 0.8862(4) 0.4386(4) 0.4265(3) 0.053(2) Uani 1 1 d . . . . .
H3A H 0.8965 0.4505 0.3920 0.079 Uiso 1 1 calc R U . . .
H3B H 0.8755 0.3875 0.4294 0.079 Uiso 1 1 calc R U . . .
H3C H 0.9337 0.4511 0.4463 0.079 Uiso 1 1 calc R U . . .
C4 C 0.7589(6) 0.6646(4) 0.4889(4) 0.077(3) Uani 1 1 d . . . . .
H4A H 0.7614 0.7154 0.4811 0.115 Uiso 1 1 calc R U . . .
H4B H 0.7821 0.6564 0.5215 0.115 Uiso 1 1 calc R U . . .
H4C H 0.7023 0.6487 0.4886 0.115 Uiso 1 1 calc R U . . .
C5 C 0.7895(6) 0.6467(5) 0.3819(4) 0.072(3) Uani 1 1 d . . . . .
H5A H 0.7315 0.6387 0.3765 0.108 Uiso 1 1 calc R U . . .
H5B H 0.8207 0.6214 0.3568 0.108 Uiso 1 1 calc R U . . .
H5C H 0.8012 0.6978 0.3799 0.108 Uiso 1 1 calc R U . . .
C6 C 0.9301(5) 0.6321(4) 0.4539(4) 0.071(3) Uani 1 1 d . . . . .
H6A H 0.9630 0.6028 0.4318 0.106 Uiso 1 1 calc R U . . .
H6B H 0.9435 0.6206 0.4880 0.106 Uiso 1 1 calc R U . . .
H6C H 0.9414 0.6825 0.4477 0.106 Uiso 1 1 calc R U . . .
C7 C 0.6868(5) 0.4813(4) 0.5638(3) 0.055(2) Uani 1 1 d . . . . .
H7A H 0.6912 0.4714 0.5990 0.082 Uiso 1 1 calc R U . . .
H7B H 0.6433 0.4523 0.5497 0.082 Uiso 1 1 calc R U . . .
H7C H 0.6745 0.5319 0.5589 0.082 Uiso 1 1 calc R U . . .
C8 C 0.8051(6) 0.3612(4) 0.5419(4) 0.066(3) Uani 1 1 d . . . . .
H8A H 0.8573 0.3485 0.5270 0.099 Uiso 1 1 calc R U . . .
H8B H 0.7617 0.3337 0.5264 0.099 Uiso 1 1 calc R U . . .
H8C H 0.8066 0.3505 0.5771 0.099 Uiso 1 1 calc R U . . .
C9 C 0.8695(6) 0.5062(5) 0.5657(4) 0.078(3) Uani 1 1 d . . . . .
H9A H 0.8583 0.5574 0.5663 0.116 Uiso 1 1 calc R U . . .
H9B H 0.9209 0.4975 0.5487 0.116 Uiso 1 1 calc R U . . .
H9C H 0.8732 0.4883 0.5994 0.116 Uiso 1 1 calc R U . . .
C10 C 0.5763(4) 0.5026(4) 0.3215(3) 0.0315(18) Uani 1 1 d . . . . .
C11 C 0.4607(4) 0.5580(4) 0.2971(3) 0.0319(19) Uani 1 1 d . . . . .
H11 H 0.4234 0.5945 0.2887 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4476(4) 0.4875(4) 0.2945(3) 0.0314(18) Uani 1 1 d . . . . .
H12 H 0.3992 0.4647 0.2839 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5754(4) 0.6369(4) 0.3175(3) 0.0310(18) Uani 1 1 d . . . . .
C14 C 0.6335(4) 0.6565(4) 0.2829(3) 0.035(2) Uani 1 1 d . . . . .
C15 C 0.6640(5) 0.7261(4) 0.2852(4) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.7041 0.7411 0.2624 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6358(5) 0.7735(4) 0.3209(4) 0.053(3) Uani 1 1 d . . . . .
H16 H 0.6557 0.8210 0.3216 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5792(5) 0.7519(4) 0.3552(3) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.5616 0.7842 0.3798 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5475(4) 0.6830(4) 0.3541(3) 0.035(2) Uani 1 1 d . . . . .
C19 C 0.6630(4) 0.6075(4) 0.2429(3) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.6663 0.5590 0.2579 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6032(5) 0.6012(4) 0.1999(3) 0.049(2) Uani 1 1 d . . . . .
H20A H 0.5514 0.5825 0.2119 0.073 Uiso 1 1 calc R U . . .
H20B H 0.6255 0.5688 0.1751 0.073 Uiso 1 1 calc R U . . .
H20C H 0.5947 0.6482 0.1853 0.073 Uiso 1 1 calc R U . . .
C21 C 0.7483(4) 0.6241(5) 0.2234(3) 0.054(2) Uani 1 1 d . . . . .
H21A H 0.7463 0.6670 0.2029 0.080 Uiso 1 1 calc R U . . .
H21B H 0.7679 0.5839 0.2037 0.080 Uiso 1 1 calc R U . . .
H21C H 0.7853 0.6321 0.2510 0.080 Uiso 1 1 calc R U . . .
C22 C 0.4817(5) 0.6636(4) 0.3908(3) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.4728 0.6111 0.3886 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4016(4) 0.7000(4) 0.3780(3) 0.045(2) Uani 1 1 d . . . . .
H23A H 0.4077 0.7517 0.3813 0.068 Uiso 1 1 calc R U . . .
H23B H 0.3591 0.6834 0.4004 0.068 Uiso 1 1 calc R U . . .
H23C H 0.3866 0.6883 0.3442 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5051(6) 0.6807(4) 0.4437(3) 0.063(3) Uani 1 1 d . . . . .
H24A H 0.5533 0.6533 0.4528 0.094 Uiso 1 1 calc R U . . .
H24B H 0.4601 0.6681 0.4656 0.094 Uiso 1 1 calc R U . . .
H24C H 0.5167 0.7317 0.4467 0.094 Uiso 1 1 calc R U . . .
C25 C 0.5313(4) 0.3786(4) 0.3061(3) 0.0316(18) Uani 1 1 d . . . . .
C26 C 0.4969(4) 0.3327(4) 0.3408(3) 0.0330(19) Uani 1 1 d . . . . .
C27 C 0.5143(4) 0.2602(4) 0.3359(3) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.4918 0.2272 0.3586 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5634(5) 0.2359(4) 0.2989(3) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.5768 0.1868 0.2974 0.057 Uiso 1 1 calc R U . . .
C29 C 0.5937(4) 0.2821(4) 0.2637(3) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.6251 0.2639 0.2373 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5785(4) 0.3549(4) 0.2668(3) 0.035(2) Uani 1 1 d . . . . .
C31 C 0.4379(4) 0.3575(4) 0.3797(3) 0.038(2) Uani 1 1 d . . . . .
H31 H 0.4400 0.4106 0.3814 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3510(4) 0.3350(5) 0.3643(3) 0.055(2) Uani 1 1 d . . . . .
H32A H 0.3393 0.3532 0.3314 0.083 Uiso 1 1 calc R U . . .
H32B H 0.3117 0.3546 0.3877 0.083 Uiso 1 1 calc R U . . .
H32C H 0.3471 0.2829 0.3642 0.083 Uiso 1 1 calc R U . . .
C33 C 0.4549(5) 0.3279(4) 0.4304(3) 0.051(2) Uani 1 1 d . . . . .
H33A H 0.4523 0.2759 0.4295 0.076 Uiso 1 1 calc R U . . .
H33B H 0.4144 0.3461 0.4536 0.076 Uiso 1 1 calc R U . . .
H33C H 0.5092 0.3428 0.4410 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6057(4) 0.4039(4) 0.2260(3) 0.039(2) Uani 1 1 d . . . . .
H34 H 0.6111 0.4529 0.2400 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5387(4) 0.4062(4) 0.1856(3) 0.048(2) Uani 1 1 d . . . . .
H35A H 0.5342 0.3593 0.1701 0.073 Uiso 1 1 calc R U . . .
H35B H 0.5531 0.4417 0.1608 0.073 Uiso 1 1 calc R U . . .
H35C H 0.4866 0.4190 0.2006 0.073 Uiso 1 1 calc R U . . .
C36 C 0.6867(4) 0.3838(4) 0.2030(3) 0.047(2) Uani 1 1 d . . . . .
H36A H 0.7276 0.3782 0.2289 0.071 Uiso 1 1 calc R U . . .
H36B H 0.7039 0.4213 0.1803 0.071 Uiso 1 1 calc R U . . .
H36C H 0.6809 0.3388 0.1851 0.071 Uiso 1 1 calc R U . . .
N1 N 0.5387(3) 0.5674(3) 0.3143(2) 0.0274(15) Uani 1 1 d . . . . .
N2 N 0.5179(3) 0.4545(3) 0.3101(2) 0.0282(14) Uani 1 1 d . . . . .
Si1 Si 0.67704(12) 0.45384(11) 0.40713(9) 0.0363(6) Uani 1 1 d . . . . .
Si2 Si 0.79374(13) 0.49104(10) 0.44938(9) 0.0350(6) Uani 1 1 d . . . . .
Si3 Si 0.81774(14) 0.61359(11) 0.44249(10) 0.0446(6) Uani 1 1 d . . . . .
Si4 Si 0.78565(14) 0.45900(12) 0.53281(9) 0.0422(6) Uani 1 1 d . . . . .
Cl1 Cl 0.80891(10) 0.47296(10) 0.30622(8) 0.0402(5) Uani 1 1 d . . . . .
Ni1 Ni 0.68653(5) 0.48784(5) 0.32893(4) 0.0285(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.907(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si1 1.892(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si2 1.919(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si3 1.860(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si3 1.825(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si3 1.911(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si4 1.883(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si4 1.882(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si4 1.871(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.356(8) . ?
C10 N1 1.381(8) . ?
C10 Ni1 1.850(7) . ?
C11 C12 1.345(9) . ?
C11 N1 1.381(8) . ?
C11 H11 0.9500 . ?
C12 N2 1.382(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(10) . ?
C13 C18 1.398(10) . ?
C13 N1 1.442(8) . ?
C14 C15 1.403(10) . ?
C14 C19 1.506(10) . ?
C15 C16 1.399(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(10) . ?
C17 H17 0.9500 . ?
C18 C22 1.521(11) . ?
C19 C20 1.536(11) . ?
C19 C21 1.537(10) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.527(11) . ?
C22 C23 1.528(10) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.397(10) . ?
C25 C26 1.400(10) . ?
C25 N2 1.447(9) . ?
C26 C27 1.400(10) . ?
C26 C31 1.511(10) . ?
C27 C28 1.372(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(10) . ?
C29 H29 0.9500 . ?
C30 C34 1.512(10) . ?
C31 C33 1.518(11) . ?
C31 C32 1.552(10) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.524(9) . ?
C34 C35 1.560(10) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Si1 Ni1 2.231(3) . ?
Si1 Si2 2.349(3) . ?
Si2 Si3 2.344(3) . ?
Si2 Si4 2.356(3) . ?
Cl1 Ni1 2.1291(19) . ?

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
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 N1 103.7(6) . . ?
N2 C10 Ni1 128.5(5) . . ?
N1 C10 Ni1 126.0(5) . . ?
C12 C11 N1 107.1(6) . . ?
C12 C11 H11 126.5 . . ?
N1 C11 H11 126.5 . . ?
C11 C12 N2 106.9(6) . . ?
C11 C12 H12 126.6 . . ?
N2 C12 H12 126.6 . . ?
C14 C13 C18 123.0(7) . . ?
C14 C13 N1 119.1(7) . . ?
C18 C13 N1 117.8(6) . . ?
C13 C14 C15 117.4(7) . . ?
C13 C14 C19 123.4(6) . . ?
C15 C14 C19 119.2(7) . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.7(8) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 117.9(8) . . ?
C17 C18 C22 118.3(7) . . ?
C13 C18 C22 123.8(7) . . ?
C14 C19 C20 113.1(6) . . ?
C14 C19 C21 114.9(6) . . ?
C20 C19 C21 109.8(7) . . ?
C14 C19 H19 106.1 . . ?
C20 C19 H19 106.1 . . ?
C21 C19 H19 106.1 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 113.1(7) . . ?
C18 C22 C23 111.1(7) . . ?
C24 C22 C23 109.9(7) . . ?
C18 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 123.2(7) . . ?
C30 C25 N2 117.2(7) . . ?
C26 C25 N2 119.6(7) . . ?
C27 C26 C25 116.9(7) . . ?
C27 C26 C31 119.9(7) . . ?
C25 C26 C31 123.1(7) . . ?
C28 C27 C26 121.0(8) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.9(7) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 120.5(8) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 117.4(7) . . ?
C29 C30 C34 120.1(7) . . ?
C25 C30 C34 122.3(7) . . ?
C26 C31 C33 114.1(6) . . ?
C26 C31 C32 108.7(7) . . ?
C33 C31 C32 108.5(6) . . ?
C26 C31 H31 108.5 . . ?
C33 C31 H31 108.5 . . ?
C32 C31 H31 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 114.2(6) . . ?
C30 C34 C35 109.0(6) . . ?
C36 C34 C35 109.7(7) . . ?
C30 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 N1 C10 110.7(5) . . ?
C11 N1 C13 121.8(5) . . ?
C10 N1 C13 127.1(5) . . ?
C10 N2 C12 111.6(6) . . ?
C10 N2 C25 124.4(5) . . ?
C12 N2 C25 123.2(6) . . ?
C2 Si1 C1 111.3(3) . . ?
C2 Si1 Ni1 108.3(3) . . ?
C1 Si1 Ni1 115.3(3) . . ?
C2 Si1 Si2 104.4(3) . . ?
C1 Si1 Si2 108.0(3) . . ?
Ni1 Si1 Si2 109.02(10) . . ?
C3 Si2 Si3 110.1(3) . . ?
C3 Si2 Si1 109.8(3) . . ?
Si3 Si2 Si1 113.03(12) . . ?
C3 Si2 Si4 103.2(3) . . ?
Si3 Si2 Si4 109.75(12) . . ?
Si1 Si2 Si4 110.54(12) . . ?
C5 Si3 C4 107.9(5) . . ?
C5 Si3 C6 109.4(4) . . ?
C4 Si3 C6 107.5(5) . . ?
C5 Si3 Si2 111.4(3) . . ?
C4 Si3 Si2 111.3(3) . . ?
C6 Si3 Si2 109.3(3) . . ?
C9 Si4 C8 105.9(4) . . ?
C9 Si4 C7 108.6(5) . . ?
C8 Si4 C7 107.8(4) . . ?
C9 Si4 Si2 107.4(3) . . ?
C8 Si4 Si2 111.5(3) . . ?
C7 Si4 Si2 115.2(3) . . ?
C10 Ni1 Cl1 156.8(2) . . ?
C10 Ni1 Si1 94.5(2) . . ?
Cl1 Ni1 Si1 107.87(8) . . ?

_refine_diff_density_max         1.895
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.113


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
####################################################################### 
# 
# 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_rjw_3_087
_database_code_depnum_ccdc_archive 'CCDC 1881709'
loop_
_audit_author_name
_audit_author_address
'Ryan Witzke'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2018-11-27 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            RJW_3_087
_chemical_name_systematic        IPrNiO2CSi(SiMe3)3
_chemical_formula_moiety         'C37 H63 N2 Ni O2 Si4'
_chemical_formula_sum            'C37 H63 N2 Ni O2 Si4'
_chemical_formula_weight         738.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0080 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0130 0.0070 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Si Si 0.0960 0.0850 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Ni Ni 0.3260 1.3020 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3727(4)
_cell_length_b                   14.3391(6)
_cell_length_c                   15.0287(6)
_cell_angle_alpha                100.925(2)
_cell_angle_beta                 91.647(2)
_cell_angle_gamma                96.645(2)
_cell_volume                     2177.09(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.15
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS, Madison WI'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38875
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         39.159
_diffrn_reflns_theta_min         2.831
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14662
_reflns_number_total             19211
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         19211
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+1.2188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Si1, Si2, C32, C33, C34, Si3, C29, C30, C31, Si4, C35, C36, C37, Si2', C32',
 C33', C34', Si3', C29', C30', C31', Si4', C35', C36', C37'
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Si1 \\sim Si2 \\sim C32 \\sim C33 \\sim C34 \\sim Si3 \\sim C29 \\sim C30 \\sim
C31 \\sim Si4 \\sim C35 \\sim C36 \\sim C37 \\sim Si2' \\sim C32' \\sim C33'
\\sim C34' \\sim Si3' \\sim C29' \\sim C30' \\sim C31' \\sim Si4' \\sim C35'
\\sim C36' \\sim C37': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(Si2')=Sof(C32')=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33')=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34')=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(Si3')=
 Sof(C29')=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30')=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31')=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(Si4')=Sof(C35')=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36')=Sof(H36D)=Sof(H36E)=Sof(H36F)=
 Sof(C37')=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(H13A)=1-FVAR(1)
 Sof(Si2)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(Si3)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=Sof(Si4)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(H13)=
 FVAR(1)
 Fixed Sof: C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) H15C(0.5) C14'(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C15'(0.5)
 H15D(0.5) H15E(0.5) H15F(0.5)
5.a Ternary CH refined with riding coordinates:
 C25(H25), C22(H22), C10(H10), C13(H13A), C13(H13)
5.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C32'(H32D,H32E,H32F), C33'(H33D,H33E,H33F),
 C34'(H34D,H34E,H34F), C29'(H29D,H29E,H29F), C30'(H30D,H30E,H30F), C31'(H31D,
 H31E,H31F), C35'(H35D,H35E,H35F), C36'(H36D,H36E,H36F), C37'(H37D,H37E,H37F),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C14'(H14D,H14E,H14F), C15'(H15D,H15E,
 H15F)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C18(H18), C20(H20), C7(H7), C6(H6), C8(H8), C19(H19)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31553(2) 0.36314(2) 0.78942(2) 0.02073(4) Uani 1 1 d . . . . .
Si1 Si 0.20168(4) 0.06231(3) 0.76462(3) 0.02492(8) Uani 1 1 d . U . . .
Si2 Si -0.0112(3) 0.0616(2) 0.81699(15) 0.0330(4) Uani 0.612(5) 1 d . U P A 1
C32 C -0.0891(11) -0.0672(8) 0.8066(5) 0.0488(15) Uani 0.612(5) 1 d . U P A 1
H32A H -0.0921 -0.1000 0.7430 0.073 Uiso 0.612(5) 1 calc R . P A 1
H32B H -0.0376 -0.1002 0.8437 0.073 Uiso 0.612(5) 1 calc R . P A 1
H32C H -0.1776 -0.0677 0.8278 0.073 Uiso 0.612(5) 1 calc R . P A 1
C33 C -0.0052(6) 0.1246(5) 0.9382(4) 0.0496(10) Uani 0.612(5) 1 d . U P A 1
H33A H 0.0440 0.0906 0.9757 0.074 Uiso 0.612(5) 1 calc R . P A 1
H33B H 0.0375 0.1903 0.9436 0.074 Uiso 0.612(5) 1 calc R . P A 1
H33C H -0.0938 0.1261 0.9589 0.074 Uiso 0.612(5) 1 calc R . P A 1
C34 C -0.1062(7) 0.1299(5) 0.7489(4) 0.0741(16) Uani 0.612(5) 1 d . U P A 1
H34A H -0.1111 0.0985 0.6848 0.111 Uiso 0.612(5) 1 calc R . P A 1
H34B H -0.1941 0.1313 0.7708 0.111 Uiso 0.612(5) 1 calc R . P A 1
H34C H -0.0629 0.1955 0.7555 0.111 Uiso 0.612(5) 1 calc R . P A 1
Si3 Si 0.34877(13) -0.00027(13) 0.84774(13) 0.0335(3) Uani 0.612(5) 1 d . U P A
1
C29 C 0.5146(4) 0.0557(4) 0.8248(4) 0.0696(15) Uani 0.612(5) 1 d . U P A 1
H29A H 0.5277 0.0408 0.7596 0.104 Uiso 0.612(5) 1 calc R . P A 1
H29B H 0.5214 0.1252 0.8453 0.104 Uiso 0.612(5) 1 calc R . P A 1
H29C H 0.5810 0.0301 0.8577 0.104 Uiso 0.612(5) 1 calc R . P A 1
C30 C 0.3444(7) -0.1321(4) 0.8060(5) 0.0728(16) Uani 0.612(5) 1 d . U P A 1
H30A H 0.3581 -0.1448 0.7408 0.109 Uiso 0.612(5) 1 calc R . P A 1
H30B H 0.4132 -0.1560 0.8383 0.109 Uiso 0.612(5) 1 calc R . P A 1
H30C H 0.2597 -0.1647 0.8170 0.109 Uiso 0.612(5) 1 calc R . P A 1
C31 C 0.3235(6) 0.0273(7) 0.9699(4) 0.101(2) Uani 0.612(5) 1 d . U P A 1
H31A H 0.3262 0.0967 0.9899 0.152 Uiso 0.612(5) 1 calc R . P A 1
H31B H 0.2387 -0.0043 0.9818 0.152 Uiso 0.612(5) 1 calc R . P A 1
H31C H 0.3921 0.0043 1.0031 0.152 Uiso 0.612(5) 1 calc R . P A 1
Si4 Si 0.2036(3) 0.00172(9) 0.60894(8) 0.0453(4) Uani 0.612(5) 1 d . U P A 1
C35 C 0.1192(7) -0.1246(3) 0.5799(3) 0.0673(16) Uani 0.612(5) 1 d . U P A 1
H35A H 0.0287 -0.1254 0.5970 0.101 Uiso 0.612(5) 1 calc R . P A 1
H35B H 0.1214 -0.1487 0.5145 0.101 Uiso 0.612(5) 1 calc R . P A 1
H35C H 0.1636 -0.1653 0.6130 0.101 Uiso 0.612(5) 1 calc R . P A 1
C36 C 0.1255(6) 0.0822(3) 0.5440(3) 0.0690(14) Uani 0.612(5) 1 d . U P A 1
H36A H 0.0350 0.0844 0.5604 0.103 Uiso 0.612(5) 1 calc R . P A 1
H36B H 0.1729 0.1468 0.5589 0.103 Uiso 0.612(5) 1 calc R . P A 1
H36C H 0.1280 0.0573 0.4787 0.103 Uiso 0.612(5) 1 calc R . P A 1
C37 C 0.3743(6) 0.0001(3) 0.5755(3) 0.0670(14) Uani 0.612(5) 1 d . U P A 1
H37A H 0.4174 -0.0414 0.6084 0.100 Uiso 0.612(5) 1 calc R . P A 1
H37B H 0.3754 -0.0243 0.5100 0.100 Uiso 0.612(5) 1 calc R . P A 1
H37C H 0.4203 0.0653 0.5903 0.100 Uiso 0.612(5) 1 calc R . P A 1
Si2' Si -0.0153(5) 0.0587(4) 0.7903(3) 0.0495(9) Uani 0.388(5) 1 d . U P A 2
C32' C -0.0992(18) -0.0620(12) 0.7807(8) 0.052(3) Uani 0.388(5) 1 d . U P A 2
H32D H -0.0611 -0.0931 0.8260 0.078 Uiso 0.388(5) 1 calc R . P A 2
H32E H -0.1915 -0.0587 0.7911 0.078 Uiso 0.388(5) 1 calc R . P A 2
H32F H -0.0899 -0.0990 0.7198 0.078 Uiso 0.388(5) 1 calc R . P A 2
C33' C -0.0359(12) 0.1344(9) 0.9041(8) 0.089(4) Uani 0.388(5) 1 d . U P A 2
H33D H 0.0101 0.1987 0.9073 0.133 Uiso 0.388(5) 1 calc R . P A 2
H33E H -0.1285 0.1386 0.9126 0.133 Uiso 0.388(5) 1 calc R . P A 2
H33F H 0.0000 0.1054 0.9519 0.133 Uiso 0.388(5) 1 calc R . P A 2
C34' C -0.0974(12) 0.1061(10) 0.7018(9) 0.095(3) Uani 0.388(5) 1 d . U P A 2
H34D H -0.0580 0.1717 0.7021 0.142 Uiso 0.388(5) 1 calc R . P A 2
H34E H -0.0882 0.0659 0.6425 0.142 Uiso 0.388(5) 1 calc R . P A 2
H34F H -0.1898 0.1062 0.7137 0.142 Uiso 0.388(5) 1 calc R . P A 2
Si3' Si 0.3280(5) 0.0078(3) 0.8741(3) 0.0646(10) Uani 0.388(5) 1 d . U P A 2
C29' C 0.4966(10) 0.0706(6) 0.8810(7) 0.086(3) Uani 0.388(5) 1 d . U P A 2
H29D H 0.4939 0.1400 0.8933 0.129 Uiso 0.388(5) 1 calc R . P A 2
H29E H 0.5473 0.0532 0.9301 0.129 Uiso 0.388(5) 1 calc R . P A 2
H29F H 0.5371 0.0518 0.8233 0.129 Uiso 0.388(5) 1 calc R . P A 2
C30' C 0.3204(12) -0.1242(6) 0.8510(6) 0.071(2) Uani 0.388(5) 1 d . U P A 2
H30D H 0.2296 -0.1529 0.8482 0.107 Uiso 0.388(5) 1 calc R . P A 2
H30E H 0.3588 -0.1455 0.7929 0.107 Uiso 0.388(5) 1 calc R . P A 2
H30F H 0.3690 -0.1441 0.8996 0.107 Uiso 0.388(5) 1 calc R . P A 2
C31' C 0.2536(16) 0.0353(12) 0.9862(7) 0.128(4) Uani 0.388(5) 1 d . U P A 2
H31D H 0.2534 0.1046 1.0043 0.192 Uiso 0.388(5) 1 calc R . P A 2
H31E H 0.1642 0.0035 0.9814 0.192 Uiso 0.388(5) 1 calc R . P A 2
H31F H 0.3043 0.0123 1.0318 0.192 Uiso 0.388(5) 1 calc R . P A 2
Si4' Si 0.2588(2) -0.01135(13) 0.62127(13) 0.0295(4) Uani 0.388(5) 1 d . U P A
2
C35' C 0.1774(6) -0.1387(5) 0.5948(4) 0.0407(13) Uani 0.388(5) 1 d . U P A 2
H35D H 0.0829 -0.1390 0.5953 0.061 Uiso 0.388(5) 1 calc R . P A 2
H35E H 0.2009 -0.1700 0.5347 0.061 Uiso 0.388(5) 1 calc R . P A 2
H35F H 0.2061 -0.1733 0.6406 0.061 Uiso 0.388(5) 1 calc R . P A 2
C36' C 0.2056(8) 0.0556(5) 0.5339(4) 0.0553(17) Uani 0.388(5) 1 d . U P A 2
H36D H 0.1112 0.0558 0.5340 0.083 Uiso 0.388(5) 1 calc R . P A 2
H36E H 0.2484 0.1217 0.5480 0.083 Uiso 0.388(5) 1 calc R . P A 2
H36F H 0.2294 0.0244 0.4738 0.083 Uiso 0.388(5) 1 calc R . P A 2
C37' C 0.4387(6) -0.0111(4) 0.6203(5) 0.0549(17) Uani 0.388(5) 1 d . U P A 2
H37D H 0.4672 -0.0460 0.6659 0.082 Uiso 0.388(5) 1 calc R . P A 2
H37E H 0.4621 -0.0421 0.5601 0.082 Uiso 0.388(5) 1 calc R . P A 2
H37F H 0.4812 0.0551 0.6344 0.082 Uiso 0.388(5) 1 calc R . P A 2
O1 O 0.25507(15) 0.25539(8) 0.84894(7) 0.0407(3) Uani 1 1 d . . . . .
N2 N 0.37817(10) 0.46371(7) 0.64198(7) 0.01873(18) Uani 1 1 d . . . . .
N1 N 0.36266(11) 0.56261(7) 0.76623(8) 0.02051(19) Uani 1 1 d . . . . .
O2 O 0.32195(16) 0.22687(8) 0.71325(9) 0.0506(4) Uani 1 1 d . . . . .
C16 C 0.38193(13) 0.37858(8) 0.57432(8) 0.0200(2) Uani 1 1 d . . . . .
C1 C 0.35494(12) 0.46695(8) 0.73175(8) 0.0184(2) Uani 1 1 d . . . . .
C17 C 0.49115(14) 0.32950(9) 0.57406(9) 0.0230(2) Uani 1 1 d . . . . .
C2 C 0.39069(14) 0.61706(9) 0.70050(10) 0.0256(3) Uani 1 1 d . . . . .
H2 H 0.4007 0.6849 0.7090 0.031 Uiso 1 1 calc R . . . .
C21 C 0.27744(14) 0.35046(9) 0.50936(9) 0.0251(2) Uani 1 1 d . . . . .
C25 C 0.59847(14) 0.35861(10) 0.64842(10) 0.0256(2) Uani 1 1 d . . . . .
H25 H 0.5569 0.3857 0.7052 0.031 Uiso 1 1 calc R . . . .
C28 C 0.26727(14) 0.19601(9) 0.77693(10) 0.0251(2) Uani 1 1 d . . . . .
C3 C 0.40096(14) 0.55502(9) 0.62242(10) 0.0243(2) Uani 1 1 d . . . . .
H3 H 0.4200 0.5706 0.5651 0.029 Uiso 1 1 calc R . . . .
C18 C 0.49739(16) 0.25304(11) 0.50182(10) 0.0307(3) Uani 1 1 d . . . . .
H18 H 0.5701 0.2182 0.4991 0.037 Uiso 1 1 calc R . . . .
C4 C 0.34827(13) 0.60218(9) 0.86005(9) 0.0226(2) Uani 1 1 d . . . . .
C20 C 0.29006(18) 0.27443(11) 0.43816(10) 0.0331(3) Uani 1 1 d . . . . .
H20 H 0.2227 0.2548 0.3919 0.040 Uiso 1 1 calc R . . . .
C22 C 0.15279(15) 0.39672(11) 0.52012(11) 0.0310(3) Uani 1 1 d . . . . .
H22 H 0.1772 0.4670 0.5424 0.037 Uiso 1 1 calc R . . . .
C9 C 0.22317(14) 0.60951(11) 0.89051(10) 0.0275(3) Uani 1 1 d . . . . .
C5 C 0.46101(14) 0.63308(10) 0.91668(11) 0.0280(3) Uani 1 1 d . . . . .
C7 C 0.32230(18) 0.68395(14) 1.03826(12) 0.0414(4) Uani 1 1 d . . . . .
H7 H 0.3131 0.7131 1.0996 0.050 Uiso 1 1 calc R . . . .
C10 C 0.10196(14) 0.57311(13) 0.82878(11) 0.0339(3) Uani 1 1 d . . . . .
H10 H 0.1308 0.5520 0.7660 0.041 Uiso 1 1 calc R . . . .
C6 C 0.44548(17) 0.67467(13) 1.00668(12) 0.0384(4) Uani 1 1 d . . . . .
H6 H 0.5198 0.6969 1.0468 0.046 Uiso 1 1 calc R . . . .
C8 C 0.21275(16) 0.65117(13) 0.98116(11) 0.0366(4) Uani 1 1 d . . . . .
H8 H 0.1291 0.6572 1.0042 0.044 Uiso 1 1 calc R . . . .
C23 C 0.07240(16) 0.35777(13) 0.59203(13) 0.0381(4) Uani 1 1 d . . . . .
H23A H 0.0445 0.2893 0.5708 0.057 Uiso 1 1 calc GR . . . .
H23B H -0.0042 0.3917 0.6025 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.1254 0.3674 0.6488 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.59543(15) 0.62184(13) 0.88208(12) 0.0345(3) Uani 1 1 d . . . . .
H13A H 0.5801 0.5695 0.8272 0.041 Uiso 0.388(5) 1 calc R . P A 2
H13 H 0.5905 0.5930 0.8159 0.041 Uiso 0.612(5) 1 calc R . P A 1
C27 C 0.69829(18) 0.43761(15) 0.62820(15) 0.0447(4) Uani 1 1 d . . . . .
H27A H 0.7413 0.4137 0.5727 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.7632 0.4572 0.6790 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.6545 0.4926 0.6200 0.067 Uiso 1 1 calc GR . . . .
C19 C 0.39941(19) 0.22728(12) 0.43419(11) 0.0366(3) Uani 1 1 d . . . . .
H19 H 0.4073 0.1767 0.3845 0.044 Uiso 1 1 calc R . . . .
C24 C 0.06944(19) 0.38311(13) 0.43155(14) 0.0437(4) Uani 1 1 d . . . . .
H24A H 0.1225 0.4046 0.3846 0.065 Uiso 1 1 calc GR . . . .
H24B H -0.0036 0.4208 0.4417 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.0362 0.3153 0.4118 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.02626(18) 0.48619(15) 0.85669(14) 0.0459(4) Uani 1 1 d . . . . .
H11A H 0.0827 0.4357 0.8554 0.069 Uiso 1 1 calc GR . . . .
H11B H -0.0492 0.4625 0.8144 0.069 Uiso 1 1 calc GR . . . .
H11C H -0.0033 0.5047 0.9182 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.01612(19) 0.65234(17) 0.82586(15) 0.0492(5) Uani 1 1 d . . . . .
H12A H -0.0137 0.6745 0.8866 0.074 Uiso 1 1 calc GR . . . .
H12B H -0.0592 0.6274 0.7837 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.0662 0.7059 0.8054 0.074 Uiso 1 1 calc GR . . . .
C26 C 0.6654(2) 0.27469(14) 0.66813(14) 0.0442(4) Uani 1 1 d . . . . .
H26A H 0.5999 0.2243 0.6802 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.7259 0.2966 0.7213 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.7135 0.2494 0.6155 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.6624(10) 0.5612(8) 0.9369(8) 0.070(3) Uani 0.5 1 d . . P B 1
H14A H 0.7493 0.5536 0.9149 0.105 Uiso 0.5 1 calc R . P B 1
H14B H 0.6698 0.5926 1.0010 0.105 Uiso 0.5 1 calc R . P B 1
H14C H 0.6113 0.4981 0.9303 0.105 Uiso 0.5 1 calc R . P B 1
C15 C 0.6726(4) 0.7252(3) 0.9011(4) 0.0479(10) Uani 0.5 1 d . . P B 1
H15A H 0.6307 0.7656 0.8662 0.072 Uiso 0.5 1 calc R . P B 1
H15B H 0.6729 0.7528 0.9660 0.072 Uiso 0.5 1 calc R . P B 1
H15C H 0.7622 0.7217 0.8831 0.072 Uiso 0.5 1 calc R . P B 1
C14' C 0.6851(8) 0.5843(7) 0.9452(5) 0.0369(12) Uani 0.5 1 d . . P B 2
H14D H 0.7696 0.5790 0.9183 0.055 Uiso 0.5 1 calc R . P B 2
H14E H 0.6969 0.6286 1.0039 0.055 Uiso 0.5 1 calc R . P B 2
H14F H 0.6467 0.5212 0.9539 0.055 Uiso 0.5 1 calc R . P B 2
C15' C 0.6611(4) 0.7079(4) 0.8466(4) 0.0516(11) Uani 0.5 1 d . . P B 2
H15D H 0.7470 0.6946 0.8257 0.077 Uiso 0.5 1 calc R . P B 2
H15E H 0.6076 0.7195 0.7959 0.077 Uiso 0.5 1 calc R . P B 2
H15F H 0.6708 0.7646 0.8954 0.077 Uiso 0.5 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.9780(11) . ?
Ni1 O2 2.0783(12) . ?
Ni1 C1 1.8715(12) . ?
Ni1 C28 2.3612(13) . ?
Si1 Si2 2.365(3) . ?
Si1 Si3 2.3078(17) . ?
Si1 Si4 2.3378(12) . ?
Si1 Si2' 2.291(5) . ?
Si1 Si3' 2.374(3) . ?
Si1 Si4' 2.3373(15) . ?
Si1 C28 1.9311(13) . ?
Si2 C32 1.904(10) . ?
Si2 C33 1.870(6) . ?
Si2 C34 1.877(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Si3 C29 1.881(4) . ?
Si3 C30 1.871(5) . ?
Si3 C31 1.836(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Si4 C35 1.884(4) . ?
Si4 C36 1.881(5) . ?
Si4 C37 1.856(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Si2' C32' 1.822(18) . ?
Si2' C33' 1.877(10) . ?
Si2' C34' 1.835(13) . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
Si3' C29' 1.863(10) . ?
Si3' C30' 1.850(9) . ?
Si3' C31' 1.866(11) . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
Si4' C35' 1.885(7) . ?
Si4' C36' 1.874(6) . ?
Si4' C37' 1.866(6) . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
O1 C28 1.2632(18) . ?
N2 C16 1.4381(16) . ?
N2 C1 1.3704(16) . ?
N2 C3 1.3911(16) . ?
N1 C1 1.3635(15) . ?
N1 C2 1.3879(17) . ?
N1 C4 1.4355(17) . ?
O2 C28 1.2519(17) . ?
C16 C17 1.4010(19) . ?
C16 C21 1.4068(19) . ?
C17 C25 1.519(2) . ?
C17 C18 1.3979(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(2) . ?
C21 C20 1.396(2) . ?
C21 C22 1.519(2) . ?
C25 H25 1.0000 . ?
C25 C27 1.525(2) . ?
C25 C26 1.528(2) . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.383(2) . ?
C4 C9 1.3972(19) . ?
C4 C5 1.403(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.532(2) . ?
C22 C24 1.534(2) . ?
C9 C10 1.520(2) . ?
C9 C8 1.393(2) . ?
C5 C6 1.393(2) . ?
C5 C13 1.517(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(2) . ?
C7 C8 1.384(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.529(3) . ?
C10 C12 1.529(3) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 1.0000 . ?
C13 H13 1.0000 . ?
C13 C14 1.515(12) . ?
C13 C15 1.572(5) . ?
C13 C14' 1.521(9) . ?
C13 C15' 1.532(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 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
O1 Ni1 O2 64.08(5) . . ?
O1 Ni1 C28 32.34(5) . . ?
O2 Ni1 C28 31.95(5) . . ?
C1 Ni1 O1 174.16(6) . . ?
C1 Ni1 O2 117.42(5) . . ?
C1 Ni1 C28 148.33(5) . . ?
Si3 Si1 Si2 116.35(6) . . ?
Si3 Si1 Si4 112.31(7) . . ?
Si4 Si1 Si2 112.57(8) . . ?
Si2' Si1 Si3' 115.06(13) . . ?
Si2' Si1 Si4' 117.48(11) . . ?
Si4' Si1 Si3' 107.47(10) . . ?
C28 Si1 Si2 104.91(8) . . ?
C28 Si1 Si3 105.27(7) . . ?
C28 Si1 Si4 104.04(5) . . ?
C28 Si1 Si2' 105.61(14) . . ?
C28 Si1 Si3' 104.43(10) . . ?
C28 Si1 Si4' 105.55(6) . . ?
C32 Si2 Si1 109.3(4) . . ?
C33 Si2 Si1 109.8(2) . . ?
C33 Si2 C32 109.7(3) . . ?
C33 Si2 C34 107.5(3) . . ?
C34 Si2 Si1 108.6(2) . . ?
C34 Si2 C32 111.9(4) . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 Si3 Si1 106.27(17) . . ?
C30 Si3 Si1 110.9(2) . . ?
C30 Si3 C29 106.4(3) . . ?
C31 Si3 Si1 112.0(2) . . ?
C31 Si3 C29 109.7(3) . . ?
C31 Si3 C30 111.2(4) . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 Si4 Si1 110.75(16) . . ?
C36 Si4 Si1 109.66(18) . . ?
C36 Si4 C35 111.2(2) . . ?
C37 Si4 Si1 109.33(17) . . ?
C37 Si4 C35 108.1(2) . . ?
C37 Si4 C36 107.7(2) . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32' Si2' Si1 113.5(6) . . ?
C32' Si2' C33' 111.3(6) . . ?
C32' Si2' C34' 103.9(7) . . ?
C33' Si2' Si1 109.2(4) . . ?
C34' Si2' Si1 109.5(4) . . ?
C34' Si2' C33' 109.4(6) . . ?
Si2' C32' H32D 109.5 . . ?
Si2' C32' H32E 109.5 . . ?
Si2' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
Si2' C33' H33D 109.5 . . ?
Si2' C33' H33E 109.5 . . ?
Si2' C33' H33F 109.5 . . ?
H33D C33' H33E 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
Si2' C34' H34D 109.5 . . ?
Si2' C34' H34E 109.5 . . ?
Si2' C34' H34F 109.5 . . ?
H34D C34' H34E 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C29' Si3' Si1 108.8(3) . . ?
C29' Si3' C31' 110.1(6) . . ?
C30' Si3' Si1 112.0(3) . . ?
C30' Si3' C29' 113.5(5) . . ?
C30' Si3' C31' 103.6(6) . . ?
C31' Si3' Si1 108.7(4) . . ?
Si3' C29' H29D 109.5 . . ?
Si3' C29' H29E 109.5 . . ?
Si3' C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
Si3' C30' H30D 109.5 . . ?
Si3' C30' H30E 109.5 . . ?
Si3' C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
Si3' C31' H31D 109.5 . . ?
Si3' C31' H31E 109.5 . . ?
Si3' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C35' Si4' Si1 109.0(2) . . ?
C36' Si4' Si1 109.7(3) . . ?
C36' Si4' C35' 110.0(3) . . ?
C37' Si4' Si1 109.8(2) . . ?
C37' Si4' C35' 109.3(3) . . ?
C37' Si4' C36' 109.0(3) . . ?
Si4' C35' H35D 109.5 . . ?
Si4' C35' H35E 109.5 . . ?
Si4' C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
Si4' C36' H36D 109.5 . . ?
Si4' C36' H36E 109.5 . . ?
Si4' C36' H36F 109.5 . . ?
H36D C36' H36E 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
Si4' C37' H37D 109.5 . . ?
Si4' C37' H37E 109.5 . . ?
Si4' C37' H37F 109.5 . . ?
H37D C37' H37E 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C28 O1 Ni1 90.77(8) . . ?
C1 N2 C16 126.05(10) . . ?
C1 N2 C3 111.57(10) . . ?
C3 N2 C16 122.37(11) . . ?
C1 N1 C2 111.94(11) . . ?
C1 N1 C4 123.91(11) . . ?
C2 N1 C4 124.11(11) . . ?
C28 O2 Ni1 86.57(9) . . ?
C17 C16 N2 118.68(12) . . ?
C17 C16 C21 123.04(12) . . ?
C21 C16 N2 118.24(11) . . ?
N2 C1 Ni1 127.29(9) . . ?
N1 C1 Ni1 129.46(9) . . ?
N1 C1 N2 103.20(10) . . ?
C16 C17 C25 121.51(12) . . ?
C18 C17 C16 116.96(13) . . ?
C18 C17 C25 121.53(13) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.67(11) . . ?
C3 C2 H2 126.7 . . ?
C16 C21 C22 121.06(12) . . ?
C20 C21 C16 117.23(14) . . ?
C20 C21 C22 121.59(14) . . ?
C17 C25 H25 107.0 . . ?
C17 C25 C27 111.55(12) . . ?
C17 C25 C26 113.43(13) . . ?
C27 C25 H25 107.0 . . ?
C27 C25 C26 110.52(14) . . ?
C26 C25 H25 107.0 . . ?
Si1 C28 Ni1 171.65(8) . . ?
O1 C28 Ni1 56.89(7) . . ?
O1 C28 Si1 121.21(10) . . ?
O2 C28 Ni1 61.48(7) . . ?
O2 C28 Si1 120.98(11) . . ?
O2 C28 O1 117.81(13) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.62(11) . . ?
C2 C3 H3 126.7 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.12(15) . . ?
C19 C18 H18 119.4 . . ?
C9 C4 N1 118.70(12) . . ?
C9 C4 C5 123.01(13) . . ?
C5 C4 N1 118.28(12) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.78(15) . . ?
C19 C20 H20 119.6 . . ?
C21 C22 H22 107.8 . . ?
C21 C22 C23 109.79(13) . . ?
C21 C22 C24 113.74(15) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C24 109.62(14) . . ?
C24 C22 H22 107.8 . . ?
C4 C9 C10 122.28(13) . . ?
C8 C9 C4 117.26(14) . . ?
C8 C9 C10 120.46(13) . . ?
C4 C5 C13 121.74(13) . . ?
C6 C5 C4 117.54(13) . . ?
C6 C5 C13 120.73(14) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C6 120.61(15) . . ?
C9 C10 H10 107.6 . . ?
C9 C10 C11 111.09(15) . . ?
C9 C10 C12 111.42(15) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 111.37(15) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.53(15) . . ?
C7 C6 H6 119.7 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.04(14) . . ?
C7 C8 H8 119.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C13 H13A 104.4 . . ?
C5 C13 H13 111.1 . . ?
C5 C13 C15 106.0(2) . . ?
C5 C13 C14' 114.2(3) . . ?
C5 C13 C15' 114.9(2) . . ?
C14 C13 C5 109.0(4) . . ?
C14 C13 H13 111.1 . . ?
C14 C13 C15 108.2(4) . . ?
C15 C13 H13 111.1 . . ?
C14' C13 H13A 104.4 . . ?
C14' C13 C15' 112.9(4) . . ?
C15' C13 H13A 104.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.68(14) . . ?
C20 C19 H19 119.7 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14' H14D 109.5 . . ?
C13 C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13 C15' H15D 109.5 . . ?
C13 C15' H15E 109.5 . . ?
C13 C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
####################################################################### 
# 
# 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_RJW_3_184
_database_code_depnum_ccdc_archive 'CCDC 1881713'
loop_
_audit_author_name
_audit_author_address
'Ryan Witzke'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2018-11-27 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        IPrNiC(SiMe3)3
_chemical_name_common            RJW_3_184
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H63 N2 Ni Si3'
_chemical_formula_weight         678.87

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9273(6)
_cell_length_b                   18.0527(11)
_cell_length_c                   20.2837(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.521(3)
_cell_angle_gamma                90
_cell_volume                     3957.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.26

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.607
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7552
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            60000
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.518
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7247
_reflns_number_gt                5492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (SIR-2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+3.1300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7247
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
C1 C 0.1278(3) 0.74794(14) 0.70204(15) 0.0160(6) Uani 1 1 d . . . . .
C2 C -0.1242(3) 0.78208(19) 0.61260(17) 0.0306(8) Uani 1 1 d . . . . .
H2A H -0.0871 0.7684 0.5732 0.046 Uiso 1 1 calc R U . . .
H2B H -0.1857 0.8213 0.6008 0.046 Uiso 1 1 calc R U . . .
H2C H -0.1647 0.7386 0.6288 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0505(3) 0.90794(17) 0.64789(16) 0.0273(7) Uani 1 1 d . . . . .
H3A H 0.0921 0.9376 0.6851 0.041 Uiso 1 1 calc R U . . .
H3B H -0.0223 0.9347 0.6259 0.041 Uiso 1 1 calc R U . . .
H3C H 0.1076 0.8990 0.6158 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0803(3) 0.84330(17) 0.75302(16) 0.0254(7) Uani 1 1 d . . . . .
H4A H -0.1166 0.7990 0.7703 0.038 Uiso 1 1 calc R U . . .
H4B H -0.1459 0.8792 0.7382 0.038 Uiso 1 1 calc R U . . .
H4C H -0.0204 0.8655 0.7883 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3955(3) 0.72854(18) 0.78062(16) 0.0248(7) Uani 1 1 d . . . . .
H5A H 0.3876 0.6763 0.7926 0.037 Uiso 1 1 calc R U . . .
H5B H 0.4552 0.7530 0.8145 0.037 Uiso 1 1 calc R U . . .
H5C H 0.4244 0.7319 0.7372 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1881(3) 0.75500(17) 0.85881(16) 0.0272(7) Uani 1 1 d . . . . .
H6A H 0.1082 0.7790 0.8605 0.041 Uiso 1 1 calc R U . . .
H6B H 0.2495 0.7740 0.8950 0.041 Uiso 1 1 calc R U . . .
H6C H 0.1795 0.7013 0.8639 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2764(3) 0.87729(17) 0.77742(17) 0.0279(7) Uani 1 1 d . . . . .
H7A H 0.3032 0.8917 0.7352 0.042 Uiso 1 1 calc R U . . .
H7B H 0.3426 0.8879 0.8143 0.042 Uiso 1 1 calc R U . . .
H7C H 0.2022 0.9054 0.7835 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0641(3) 0.64390(18) 0.75834(16) 0.0276(7) Uani 1 1 d . . . . .
H8A H -0.0378 0.6613 0.8040 0.041 Uiso 1 1 calc R U . . .
H8B H -0.0905 0.5921 0.7593 0.041 Uiso 1 1 calc R U . . .
H8C H -0.1332 0.6743 0.7371 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1904(3) 0.58574(17) 0.75027(17) 0.0321(8) Uani 1 1 d . . . . .
H9A H 0.2618 0.5860 0.7262 0.048 Uiso 1 1 calc R U . . .
H9B H 0.1557 0.5356 0.7496 0.048 Uiso 1 1 calc R U . . .
H9C H 0.2168 0.6012 0.7965 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0154(3) 0.60539(18) 0.62728(16) 0.0304(8) Uani 1 1 d . . . . .
H10A H -0.0513 0.6347 0.6022 0.046 Uiso 1 1 calc R U . . .
H10B H -0.0153 0.5557 0.6352 0.046 Uiso 1 1 calc R U . . .
H10C H 0.0844 0.6016 0.6016 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3324(3) 0.74927(14) 0.55975(14) 0.0141(6) Uani 1 1 d . . . . .
C12 C 0.4576(3) 0.78505(16) 0.48502(14) 0.0194(6) Uani 1 1 d . . . . .
H12 H 0.5010 0.8159 0.4584 0.023 Uiso 1 1 calc R U . . .
C13 C 0.4591(3) 0.71095(16) 0.48671(15) 0.0204(7) Uani 1 1 d . . . . .
H13 H 0.5034 0.6791 0.4614 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3446(3) 0.88449(15) 0.53744(14) 0.0165(6) Uani 1 1 d . . . . .
C15 C 0.4265(3) 0.93144(16) 0.57691(14) 0.0188(6) Uani 1 1 d . . . . .
C16 C 0.3883(3) 1.00453(17) 0.58352(16) 0.0244(7) Uani 1 1 d . . . . .
H16 H 0.4407 1.0379 0.6108 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2756(3) 1.02901(16) 0.55101(15) 0.0241(7) Uani 1 1 d . . . . .
H17 H 0.2510 1.0788 0.5565 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1982(3) 0.98170(16) 0.51058(15) 0.0217(7) Uani 1 1 d . . . . .
H18 H 0.1216 0.9997 0.4879 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2311(3) 0.90787(15) 0.50265(14) 0.0172(6) Uani 1 1 d . . . . .
C20 C 0.5520(3) 0.90435(17) 0.61133(15) 0.0237(7) Uani 1 1 d . . . . .
H20 H 0.5842 0.8685 0.5805 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5404(3) 0.8631(2) 0.67504(18) 0.0429(10) Uani 1 1 d . . . . .
H21A H 0.5204 0.8982 0.7087 0.064 Uiso 1 1 calc R U . . .
H21B H 0.6188 0.8383 0.6914 0.064 Uiso 1 1 calc R U . . .
H21C H 0.4744 0.8261 0.6663 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6471(3) 0.96659(18) 0.62501(18) 0.0321(8) Uani 1 1 d . . . . .
H22A H 0.6478 0.9958 0.5843 0.048 Uiso 1 1 calc R U . . .
H22B H 0.7293 0.9453 0.6390 0.048 Uiso 1 1 calc R U . . .
H22C H 0.6251 0.9986 0.6605 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1487(3) 0.85604(16) 0.45568(15) 0.0222(7) Uani 1 1 d . . . . .
H23 H 0.1624 0.8045 0.4734 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1871(3) 0.8578(2) 0.38611(16) 0.0360(8) Uani 1 1 d . . . . .
H24A H 0.1669 0.9063 0.3656 0.054 Uiso 1 1 calc R U . . .
H24B H 0.1426 0.8190 0.3584 0.054 Uiso 1 1 calc R U . . .
H24C H 0.2764 0.8491 0.3897 0.054 Uiso 1 1 calc R U . . .
C25 C 0.0104(3) 0.87298(18) 0.45090(16) 0.0282(7) Uani 1 1 d . . . . .
H25A H -0.0076 0.9208 0.4288 0.042 Uiso 1 1 calc R U . . .
H25B H -0.0125 0.8749 0.4958 0.042 Uiso 1 1 calc R U . . .
H25C H -0.0374 0.8340 0.4251 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3468(3) 0.61394(15) 0.54188(14) 0.0168(6) Uani 1 1 d . . . . .
C27 C 0.4135(3) 0.57185(16) 0.59302(14) 0.0189(6) Uani 1 1 d . . . . .
C28 C 0.3746(3) 0.49877(16) 0.59922(15) 0.0228(7) Uani 1 1 d . . . . .
H28 H 0.4172 0.4682 0.6333 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2754(3) 0.47004(16) 0.55676(15) 0.0235(7) Uani 1 1 d . . . . .
H29 H 0.2506 0.4202 0.5620 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2121(3) 0.51297(16) 0.50685(15) 0.0233(7) Uani 1 1 d . . . . .
H30 H 0.1438 0.4925 0.4782 0.028 Uiso 1 1 calc R U . . .
C31 C 0.2470(3) 0.58618(16) 0.49793(14) 0.0189(6) Uani 1 1 d . . . . .
C32 C 0.5240(3) 0.60350(17) 0.63865(15) 0.0233(7) Uani 1 1 d . . . . .
H32 H 0.5067 0.6570 0.6463 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6408(3) 0.5992(2) 0.60487(18) 0.0358(8) Uani 1 1 d . . . . .
H33A H 0.6560 0.5475 0.5935 0.054 Uiso 1 1 calc R U . . .
H33B H 0.7119 0.6181 0.6354 0.054 Uiso 1 1 calc R U . . .
H33C H 0.6290 0.6291 0.5641 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5505(3) 0.56557(18) 0.70694(16) 0.0291(8) Uani 1 1 d . . . . .
H34A H 0.4749 0.5648 0.7276 0.044 Uiso 1 1 calc R U . . .
H34B H 0.6152 0.5930 0.7356 0.044 Uiso 1 1 calc R U . . .
H34C H 0.5784 0.5147 0.7013 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1773(3) 0.63255(17) 0.44153(15) 0.0236(7) Uani 1 1 d . . . . .
H35 H 0.2143 0.6833 0.4448 0.028 Uiso 1 1 calc R U . . .
C36 C 0.1930(4) 0.6013(2) 0.37374(16) 0.0380(9) Uani 1 1 d . . . . .
H36A H 0.2812 0.5993 0.3697 0.057 Uiso 1 1 calc R U . . .
H36B H 0.1499 0.6332 0.3386 0.057 Uiso 1 1 calc R U . . .
H36C H 0.1579 0.5513 0.3692 0.057 Uiso 1 1 calc R U . . .
C37 C 0.0405(3) 0.6403(2) 0.44818(19) 0.0460(10) Uani 1 1 d . . . . .
H37A H 0.0022 0.5911 0.4465 0.069 Uiso 1 1 calc R U . . .
H37B H -0.0010 0.6707 0.4115 0.069 Uiso 1 1 calc R U . . .
H37C H 0.0326 0.6639 0.4908 0.069 Uiso 1 1 calc R U . . .
N1 N 0.3807(2) 0.80803(12) 0.52937(11) 0.0150(5) Uani 1 1 d . . . . .
N2 N 0.3831(2) 0.68963(12) 0.53274(11) 0.0152(5) Uani 1 1 d . . . . .
Si1 Si 0.00068(7) 0.81671(5) 0.68031(4) 0.0209(2) Uani 1 1 d . . . . .
Si2 Si 0.24036(7) 0.77551(5) 0.77587(4) 0.0202(2) Uani 1 1 d . . . . .
Si3 Si 0.06979(8) 0.65153(5) 0.70916(4) 0.0219(2) Uani 1 1 d . . . . .
Ni1 Ni 0.22666(3) 0.74910(2) 0.62725(2) 0.01429(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si2 1.860(3) . ?
C1 Si3 1.865(3) . ?
C1 Si1 1.866(3) . ?
C1 Ni1 1.989(3) . ?
C2 Si1 1.893(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.883(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.891(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.885(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.892(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.878(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si3 1.894(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.876(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.874(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N2 1.362(3) . ?
C11 N1 1.371(3) . ?
C11 Ni1 1.918(3) . ?
C12 C13 1.338(4) . ?
C12 N1 1.383(3) . ?
C12 H12 0.9500 . ?
C13 N2 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(4) . ?
C14 C19 1.398(4) . ?
C14 N1 1.451(3) . ?
C15 C16 1.396(4) . ?
C15 C20 1.524(4) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.530(4) . ?
C20 C21 1.513(4) . ?
C20 C22 1.528(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.531(4) . ?
C23 C25 1.531(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.395(4) . ?
C26 C27 1.400(4) . ?
C26 N2 1.442(4) . ?
C27 C28 1.397(4) . ?
C27 C32 1.520(4) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(4) . ?
C30 H30 0.9500 . ?
C31 C35 1.527(4) . ?
C32 C34 1.534(4) . ?
C32 C33 1.538(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.519(4) . ?
C35 C37 1.527(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
Si2 C1 Si3 112.28(15) . . ?
Si2 C1 Si1 113.11(14) . . ?
Si3 C1 Si1 112.94(15) . . ?
Si2 C1 Ni1 104.01(13) . . ?
Si3 C1 Ni1 107.34(13) . . ?
Si1 C1 Ni1 106.40(14) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 N1 103.0(2) . . ?
N2 C11 Ni1 127.56(19) . . ?
N1 C11 Ni1 129.40(19) . . ?
C13 C12 N1 106.8(2) . . ?
C13 C12 H12 126.6 . . ?
N1 C12 H12 126.6 . . ?
C12 C13 N2 106.7(2) . . ?
C12 C13 H13 126.7 . . ?
N2 C13 H13 126.7 . . ?
C15 C14 C19 123.5(3) . . ?
C15 C14 N1 118.7(2) . . ?
C19 C14 N1 117.7(2) . . ?
C14 C15 C16 117.0(3) . . ?
C14 C15 C20 121.7(3) . . ?
C16 C15 C20 121.4(3) . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 117.1(3) . . ?
C18 C19 C23 121.2(3) . . ?
C14 C19 C23 121.7(2) . . ?
C21 C20 C15 111.4(3) . . ?
C21 C20 C22 110.4(3) . . ?
C15 C20 C22 112.9(3) . . ?
C21 C20 H20 107.3 . . ?
C15 C20 H20 107.3 . . ?
C22 C20 H20 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 110.2(2) . . ?
C19 C23 C25 113.7(2) . . ?
C24 C23 C25 109.9(3) . . ?
C19 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 123.4(3) . . ?
C31 C26 N2 117.5(2) . . ?
C27 C26 N2 119.1(3) . . ?
C28 C27 C26 116.6(3) . . ?
C28 C27 C32 121.7(3) . . ?
C26 C27 C32 121.8(3) . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 117.4(3) . . ?
C30 C31 C35 120.1(3) . . ?
C26 C31 C35 122.5(3) . . ?
C27 C32 C34 114.1(2) . . ?
C27 C32 C33 110.3(3) . . ?
C34 C32 C33 108.8(3) . . ?
C27 C32 H32 107.8 . . ?
C34 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C31 111.3(3) . . ?
C36 C35 C37 110.9(3) . . ?
C31 C35 C37 111.7(3) . . ?
C36 C35 H35 107.6 . . ?
C31 C35 H35 107.6 . . ?
C37 C35 H35 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 N1 C12 111.8(2) . . ?
C11 N1 C14 123.8(2) . . ?
C12 N1 C14 124.1(2) . . ?
C11 N2 C13 111.7(2) . . ?
C11 N2 C26 124.1(2) . . ?
C13 N2 C26 123.4(2) . . ?
C1 Si1 C3 114.88(13) . . ?
C1 Si1 C4 113.74(14) . . ?
C3 Si1 C4 104.08(14) . . ?
C1 Si1 C2 112.51(14) . . ?
C3 Si1 C2 104.49(15) . . ?
C4 Si1 C2 106.21(14) . . ?
C1 Si2 C7 112.78(14) . . ?
C1 Si2 C5 113.79(13) . . ?
C7 Si2 C5 104.75(14) . . ?
C1 Si2 C6 114.39(14) . . ?
C7 Si2 C6 105.47(14) . . ?
C5 Si2 C6 104.73(15) . . ?
C1 Si3 C10 114.38(14) . . ?
C1 Si3 C9 113.65(14) . . ?
C10 Si3 C9 102.83(16) . . ?
C1 Si3 C8 113.98(13) . . ?
C10 Si3 C8 105.44(15) . . ?
C9 Si3 C8 105.45(15) . . ?
C11 Ni1 C1 175.90(12) . . ?

_refine_diff_density_max         1.683
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.094


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
####################################################################### 
# 
# 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_RJW_3_189
_database_code_depnum_ccdc_archive 'CCDC 1881712'
loop_
_audit_author_name
_audit_author_address
'Ryan Witzke'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2018-11-27 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            RJW_3_189
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H63 B F20 N2 Ni Si4'
_chemical_formula_weight         1374.00

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

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

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

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

_cell_length_a                   10.7613(5)
_cell_length_b                   17.1090(8)
_cell_length_c                   18.0799(8)
_cell_angle_alpha                97.169(2)
_cell_angle_beta                 98.893(2)
_cell_angle_gamma                106.986(2)
_cell_volume                     3094.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9292
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.40

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96364
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.159
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11374
_reflns_number_gt                10553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+2.0274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11374
_refine_ls_number_parameters     810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_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
C1 C 0.36234(17) 0.39901(10) 0.98445(9) 0.0218(3) Uani 1 1 d . . . . .
H1A H 0.4559 0.4313 0.9898 0.033 Uiso 1 1 calc R U . . .
H1B H 0.3360 0.4059 1.0338 0.033 Uiso 1 1 calc R U . . .
H1C H 0.3077 0.4187 0.9473 0.033 Uiso 1 1 calc R U . . .
C2 C 0.05896(18) 0.29663(12) 1.01657(11) 0.0311(4) Uani 1 1 d . . . . .
H2A H -0.0368 0.2751 1.0142 0.047 Uiso 1 1 calc R U . . .
H2B H 0.0825 0.3538 1.0072 0.047 Uiso 1 1 calc R U . . .
H2C H 0.1065 0.2957 1.0671 0.047 Uiso 1 1 calc R U . . .
C3 C 0.01595(18) 0.23847(14) 0.84708(11) 0.0371(5) Uani 1 1 d . . . . .
H3A H 0.0005 0.1877 0.8104 0.056 Uiso 1 1 calc R U . . .
H3B H 0.0696 0.2863 0.8289 0.056 Uiso 1 1 calc R U . . .
H3C H -0.0693 0.2459 0.8525 0.056 Uiso 1 1 calc R U . . .
C4 C 0.0468(2) 0.12009(12) 0.95804(12) 0.0363(4) Uani 1 1 d . . . . .
H4A H 0.1063 0.1130 1.0017 0.054 Uiso 1 1 calc R U . . .
H4B H 0.0463 0.0821 0.9126 0.054 Uiso 1 1 calc R U . . .
H4C H -0.0431 0.1077 0.9681 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3622(2) 0.27508(12) 1.14075(10) 0.0339(4) Uani 1 1 d . . . . .
H5A H 0.2732 0.2347 1.1328 0.051 Uiso 1 1 calc R U . . .
H5B H 0.3553 0.3311 1.1424 0.051 Uiso 1 1 calc R U . . .
H5C H 0.4152 0.2723 1.1890 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4355(2) 0.13826(12) 1.05114(10) 0.0317(4) Uani 1 1 d . . . . .
H6A H 0.4908 0.1264 1.0158 0.048 Uiso 1 1 calc R U . . .
H6B H 0.3434 0.1029 1.0318 0.048 Uiso 1 1 calc R U . . .
H6C H 0.4676 0.1270 1.1011 0.048 Uiso 1 1 calc R U . . .
C7 C 0.62277(19) 0.31792(13) 1.08993(11) 0.0370(5) Uani 1 1 d . . . . .
H7A H 0.6619 0.3066 1.1385 0.055 Uiso 1 1 calc R U . . .
H7B H 0.6274 0.3765 1.0958 0.055 Uiso 1 1 calc R U . . .
H7C H 0.6719 0.3058 1.0510 0.055 Uiso 1 1 calc R U . . .
C8 C 0.68372(16) 0.40545(10) 0.92050(9) 0.0208(3) Uani 1 1 d . . . . .
H8A H 0.7422 0.4553 0.9076 0.031 Uiso 1 1 calc R U . . .
H8B H 0.7284 0.3631 0.9223 0.031 Uiso 1 1 calc R U . . .
H8C H 0.6627 0.4195 0.9703 0.031 Uiso 1 1 calc R U . . .
C9 C 0.47032(16) 0.45541(10) 0.82832(9) 0.0190(3) Uani 1 1 d . . . . .
H9A H 0.4491 0.4798 0.8748 0.028 Uiso 1 1 calc R U . . .
H9B H 0.3913 0.4370 0.7874 0.028 Uiso 1 1 calc R U . . .
H9C H 0.5414 0.4971 0.8133 0.028 Uiso 1 1 calc R U . . .
C10 C 0.45476(15) 0.19500(9) 0.74453(8) 0.0150(3) Uani 1 1 d . . . . .
C11 C 0.31975(15) 0.18602(9) 0.71552(9) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.22626(15) 0.14198(10) 0.75384(9) 0.0198(3) Uani 1 1 d . . . . .
H12 H 0.1351 0.1356 0.7375 0.024 Uiso 1 1 calc R U . . .
C13 C 0.26554(16) 0.10713(9) 0.81607(9) 0.0194(3) Uani 1 1 d . . . . .
H13 H 0.2016 0.0812 0.8437 0.023 Uiso 1 1 calc R U . . .
C14 C 0.39833(16) 0.11008(9) 0.83812(9) 0.0196(3) Uani 1 1 d . . . . .
H14 H 0.4212 0.0815 0.8773 0.023 Uiso 1 1 calc R U . . .
C15 C 0.49746(15) 0.15454(9) 0.80321(9) 0.0170(3) Uani 1 1 d . . . . .
C16 C 0.27581(16) 0.21979(10) 0.64538(9) 0.0215(3) Uani 1 1 d . . . . .
H16 H 0.3561 0.2459 0.6248 0.026 Uiso 1 1 calc R U . . .
C17 C 0.20867(18) 0.28519(11) 0.66270(10) 0.0284(4) Uani 1 1 d . . . . .
H17A H 0.1289 0.2605 0.6823 0.043 Uiso 1 1 calc R U . . .
H17B H 0.1839 0.3054 0.6160 0.043 Uiso 1 1 calc R U . . .
H17C H 0.2701 0.3317 0.7009 0.043 Uiso 1 1 calc R U . . .
C18 C 0.18154(18) 0.14721(11) 0.58444(10) 0.0288(4) Uani 1 1 d . . . . .
H18A H 0.2223 0.1033 0.5770 0.043 Uiso 1 1 calc R U . . .
H18B H 0.1645 0.1669 0.5364 0.043 Uiso 1 1 calc R U . . .
H18C H 0.0977 0.1251 0.6011 0.043 Uiso 1 1 calc R U . . .
C19 C 0.64087(16) 0.15814(10) 0.82545(9) 0.0204(3) Uani 1 1 d . . . . .
H19 H 0.6980 0.2122 0.8161 0.024 Uiso 1 1 calc R U . . .
C20 C 0.68100(19) 0.15376(14) 0.90909(11) 0.0363(5) Uani 1 1 d . . . . .
H20A H 0.6578 0.1960 0.9408 0.055 Uiso 1 1 calc R U . . .
H20B H 0.7769 0.1639 0.9220 0.055 Uiso 1 1 calc R U . . .
H20C H 0.6341 0.0986 0.9182 0.055 Uiso 1 1 calc R U . . .
C21 C 0.66385(18) 0.08796(11) 0.77376(12) 0.0314(4) Uani 1 1 d . . . . .
H21A H 0.6104 0.0343 0.7829 0.047 Uiso 1 1 calc R U . . .
H21B H 0.7580 0.0923 0.7849 0.047 Uiso 1 1 calc R U . . .
H21C H 0.6379 0.0923 0.7204 0.047 Uiso 1 1 calc R U . . .
C22 C 0.59676(14) 0.33602(9) 0.75600(8) 0.0144(3) Uani 1 1 d . . . . .
C23 C 0.62238(15) 0.24643(10) 0.66143(8) 0.0176(3) Uani 1 1 d . . . . .
H23 H 0.6110 0.1964 0.6279 0.021 Uiso 1 1 calc R U . . .
C24 C 0.70679(15) 0.32241(10) 0.66193(8) 0.0173(3) Uani 1 1 d . . . . .
H24 H 0.7666 0.3360 0.6284 0.021 Uiso 1 1 calc R U . . .
C25 C 0.75281(15) 0.46692(9) 0.73207(8) 0.0156(3) Uani 1 1 d . . . . .
C26 C 0.68018(15) 0.51261(10) 0.69652(8) 0.0170(3) Uani 1 1 d . . . . .
C27 C 0.74238(17) 0.59798(10) 0.70568(9) 0.0214(3) Uani 1 1 d . . . . .
H27 H 0.6963 0.6314 0.6830 0.026 Uiso 1 1 calc R U . . .
C28 C 0.87058(17) 0.63474(10) 0.74736(10) 0.0250(4) Uani 1 1 d . . . . .
H28 H 0.9115 0.6930 0.7526 0.030 Uiso 1 1 calc R U . . .
C29 C 0.93939(17) 0.58783(11) 0.78132(9) 0.0241(4) Uani 1 1 d . . . . .
H29 H 1.0273 0.6142 0.8096 0.029 Uiso 1 1 calc R U . . .
C30 C 0.88195(15) 0.50195(10) 0.77489(9) 0.0186(3) Uani 1 1 d . . . . .
C31 C 0.54157(15) 0.47154(10) 0.64791(9) 0.0184(3) Uani 1 1 d . . . . .
H31 H 0.4962 0.4232 0.6705 0.022 Uiso 1 1 calc R U . . .
C32 C 0.54870(16) 0.43795(10) 0.56645(9) 0.0208(3) Uani 1 1 d . . . . .
H32A H 0.5956 0.4839 0.5435 0.031 Uiso 1 1 calc R U . . .
H32B H 0.4587 0.4114 0.5363 0.031 Uiso 1 1 calc R U . . .
H32C H 0.5964 0.3971 0.5676 0.031 Uiso 1 1 calc R U . . .
C33 C 0.45638(17) 0.52937(11) 0.64584(10) 0.0258(4) Uani 1 1 d . . . . .
H33A H 0.4589 0.5549 0.6979 0.039 Uiso 1 1 calc R U . . .
H33B H 0.3646 0.4973 0.6212 0.039 Uiso 1 1 calc R U . . .
H33C H 0.4912 0.5729 0.6170 0.039 Uiso 1 1 calc R U . . .
C34 C 0.96192(16) 0.45120(11) 0.81038(9) 0.0229(3) Uani 1 1 d . . . . .
H34 H 0.8994 0.3952 0.8112 0.028 Uiso 1 1 calc R U . . .
C35 C 1.06200(19) 0.43928(13) 0.76155(11) 0.0345(4) Uani 1 1 d . . . . .
H35A H 1.0143 0.4087 0.7107 0.052 Uiso 1 1 calc R U . . .
H35B H 1.1149 0.4078 0.7854 0.052 Uiso 1 1 calc R U . . .
H35C H 1.1207 0.4937 0.7574 0.052 Uiso 1 1 calc R U . . .
C36 C 1.03498(17) 0.49140(12) 0.89238(10) 0.0306(4) Uani 1 1 d . . . . .
H36A H 1.1043 0.5433 0.8921 0.046 Uiso 1 1 calc R U . . .
H36B H 1.0754 0.4533 0.9151 0.046 Uiso 1 1 calc R U . . .
H36C H 0.9718 0.5032 0.9222 0.046 Uiso 1 1 calc R U . . .
C37 C 0.18668(15) 0.85182(10) 0.68877(9) 0.0183(3) Uani 1 1 d . . . . .
C38 C 0.19145(16) 0.81845(10) 0.75493(9) 0.0203(3) Uani 1 1 d . . . . .
C39 C 0.13612(17) 0.83943(11) 0.81531(9) 0.0261(4) Uani 1 1 d . . . . .
C40 C 0.06625(17) 0.89491(11) 0.81019(10) 0.0265(4) Uani 1 1 d . . . . .
C41 C 0.05479(16) 0.92838(10) 0.74548(10) 0.0232(3) Uani 1 1 d . . . . .
C42 C 0.11478(15) 0.90731(10) 0.68695(9) 0.0197(3) Uani 1 1 d . . . . .
C43 C 0.14069(15) 0.71687(10) 0.59501(8) 0.0166(3) Uani 1 1 d . . . . .
C44 C 0.16935(15) 0.64533(10) 0.60849(9) 0.0185(3) Uani 1 1 d . . . . .
C45 C 0.07567(16) 0.56741(10) 0.59540(9) 0.0195(3) Uani 1 1 d . . . . .
C46 C -0.05552(16) 0.55770(10) 0.56832(9) 0.0198(3) Uani 1 1 d . . . . .
C47 C -0.09051(15) 0.62655(10) 0.55396(9) 0.0197(3) Uani 1 1 d . . . . .
C48 C 0.00604(15) 0.70299(10) 0.56802(9) 0.0174(3) Uani 1 1 d . . . . .
C49 C 0.24604(15) 0.86675(9) 0.54744(9) 0.0166(3) Uani 1 1 d . . . . .
C50 C 0.18729(15) 0.83721(10) 0.47123(9) 0.0180(3) Uani 1 1 d . . . . .
C51 C 0.19825(16) 0.88600(10) 0.41546(9) 0.0209(3) Uani 1 1 d . . . . .
C52 C 0.27553(17) 0.96806(10) 0.43376(9) 0.0229(3) Uani 1 1 d . . . . .
C53 C 0.34042(16) 1.00005(10) 0.50809(10) 0.0216(3) Uani 1 1 d . . . . .
C54 C 0.32333(15) 0.94987(10) 0.56210(9) 0.0185(3) Uani 1 1 d . . . . .
C55 C 0.40051(15) 0.81618(9) 0.63986(9) 0.0175(3) Uani 1 1 d . . . . .
C56 C 0.45385(16) 0.77919(10) 0.58536(9) 0.0197(3) Uani 1 1 d . . . . .
C57 C 0.58241(17) 0.77745(10) 0.59592(10) 0.0241(4) Uani 1 1 d . . . . .
C58 C 0.66695(16) 0.81509(10) 0.66475(10) 0.0243(4) Uani 1 1 d . . . . .
C59 C 0.62187(16) 0.85528(10) 0.72001(9) 0.0221(3) Uani 1 1 d . . . . .
C60 C 0.49156(16) 0.85546(10) 0.70660(9) 0.0191(3) Uani 1 1 d . . . . .
B1 B 0.24380(17) 0.81306(11) 0.61747(10) 0.0165(3) Uani 1 1 d . . . . .
N1 N 0.55574(12) 0.25628(8) 0.71973(7) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.69048(12) 0.37709(8) 0.72015(7) 0.0147(3) Uani 1 1 d . . . . .
F1 F 0.25287(10) 0.76027(6) 0.76230(5) 0.0250(2) Uani 1 1 d . . . . .
F2 F 0.14768(12) 0.80507(7) 0.87818(6) 0.0374(3) Uani 1 1 d . . . . .
F3 F 0.00940(12) 0.91561(7) 0.86759(6) 0.0397(3) Uani 1 1 d . . . . .
F4 F -0.01548(9) 0.98186(6) 0.73912(6) 0.0293(2) Uani 1 1 d . . . . .
F5 F 0.09692(9) 0.94385(6) 0.62586(5) 0.0245(2) Uani 1 1 d . . . . .
F6 F 0.29420(9) 0.64758(6) 0.63710(6) 0.0252(2) Uani 1 1 d . . . . .
F7 F 0.11180(9) 0.50047(6) 0.60790(6) 0.0256(2) Uani 1 1 d . . . . .
F8 F -0.14750(9) 0.48238(6) 0.55577(6) 0.0263(2) Uani 1 1 d . . . . .
F9 F -0.21796(9) 0.61874(6) 0.52685(6) 0.0268(2) Uani 1 1 d . . . . .
F10 F -0.03580(9) 0.76822(6) 0.55453(5) 0.02091(19) Uani 1 1 d . . . . .
F11 F 0.11478(9) 0.75628(6) 0.44583(5) 0.0216(2) Uani 1 1 d . . . . .
F12 F 0.13374(10) 0.85321(6) 0.34300(5) 0.0286(2) Uani 1 1 d . . . . .
F13 F 0.28767(11) 1.01609(6) 0.38031(6) 0.0324(2) Uani 1 1 d . . . . .
F14 F 0.41958(10) 1.08003(6) 0.52708(6) 0.0281(2) Uani 1 1 d . . . . .
F15 F 0.38756(9) 0.98694(6) 0.63448(5) 0.0232(2) Uani 1 1 d . . . . .
F16 F 0.37517(9) 0.73962(6) 0.51671(5) 0.0242(2) Uani 1 1 d . . . . .
F17 F 0.62667(10) 0.74044(7) 0.54003(6) 0.0348(3) Uani 1 1 d . . . . .
F18 F 0.79234(9) 0.81317(6) 0.67675(7) 0.0348(3) Uani 1 1 d . . . . .
F19 F 0.70496(9) 0.89542(6) 0.78633(6) 0.0283(2) Uani 1 1 d . . . . .
F20 F 0.45716(9) 0.89796(6) 0.76417(5) 0.0227(2) Uani 1 1 d . . . . .
Si1 Si 0.52635(4) 0.36401(3) 0.84639(2) 0.01461(9) Uani 1 1 d . . . . .
Si2 Si 0.33782(4) 0.28447(3) 0.95024(2) 0.01631(9) Uani 1 1 d . . . . .
Si3 Si 0.10639(4) 0.22995(3) 0.94214(3) 0.02098(10) Uani 1 1 d . . . . .
Si4 Si 0.44443(5) 0.25038(3) 1.06016(3) 0.02362(10) Uani 1 1 d . . . . .
Ni1 Ni 0.38953(2) 0.23650(2) 0.83967(2) 0.01486(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si2 1.9071(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si3 1.8821(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si3 1.8844(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si3 1.8747(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si4 1.8838(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si4 1.8773(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si4 1.881(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.8777(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si1 1.8797(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.423(2) . ?
C10 C15 1.426(2) . ?
C10 N1 1.4434(19) . ?
C10 Ni1 2.0774(14) . ?
C11 C12 1.401(2) . ?
C11 C16 1.524(2) . ?
C11 Ni1 2.2281(15) . ?
C12 C13 1.403(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(2) . ?
C14 H14 0.9500 . ?
C15 C19 1.514(2) . ?
C15 Ni1 2.1697(15) . ?
C16 C17 1.525(2) . ?
C16 C18 1.537(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.525(2) . ?
C19 C21 1.530(2) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N1 1.3496(19) . ?
C22 N2 1.3538(19) . ?
C22 Si1 1.9681(15) . ?
C23 C24 1.349(2) . ?
C23 N1 1.3835(19) . ?
C23 H23 0.9500 . ?
C24 N2 1.3862(19) . ?
C24 H24 0.9500 . ?
C25 C30 1.398(2) . ?
C25 C26 1.401(2) . ?
C25 N2 1.4590(19) . ?
C26 C27 1.394(2) . ?
C26 C31 1.523(2) . ?
C27 C28 1.386(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(2) . ?
C29 H29 0.9500 . ?
C30 C34 1.520(2) . ?
C31 C33 1.533(2) . ?
C31 C32 1.535(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.536(2) . ?
C34 C36 1.536(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.389(2) . ?
C37 C42 1.389(2) . ?
C37 B1 1.658(2) . ?
C38 F1 1.3549(19) . ?
C38 C39 1.379(2) . ?
C39 F2 1.349(2) . ?
C39 C40 1.376(3) . ?
C40 F3 1.3447(19) . ?
C40 C41 1.370(3) . ?
C41 F4 1.3512(19) . ?
C41 C42 1.385(2) . ?
C42 F5 1.3507(19) . ?
C43 C44 1.387(2) . ?
C43 C48 1.395(2) . ?
C43 B1 1.653(2) . ?
C44 F6 1.3507(18) . ?
C44 C45 1.383(2) . ?
C45 F7 1.3459(18) . ?
C45 C46 1.375(2) . ?
C46 F8 1.3432(18) . ?
C46 C47 1.379(2) . ?
C47 F9 1.3446(18) . ?
C47 C48 1.377(2) . ?
C48 F10 1.3548(17) . ?
C49 C50 1.387(2) . ?
C49 C54 1.390(2) . ?
C49 B1 1.654(2) . ?
C50 F11 1.3550(18) . ?
C50 C51 1.384(2) . ?
C51 F12 1.3493(19) . ?
C51 C52 1.375(2) . ?
C52 F13 1.3419(18) . ?
C52 C53 1.377(2) . ?
C53 F14 1.3518(19) . ?
C53 C54 1.377(2) . ?
C54 F15 1.3601(18) . ?
C55 C60 1.384(2) . ?
C55 C56 1.390(2) . ?
C55 B1 1.656(2) . ?
C56 F16 1.3588(18) . ?
C56 C57 1.377(2) . ?
C57 F17 1.347(2) . ?
C57 C58 1.378(2) . ?
C58 F18 1.3439(19) . ?
C58 C59 1.371(2) . ?
C59 F19 1.3465(19) . ?
C59 C60 1.387(2) . ?
C60 F20 1.3552(18) . ?
Si1 Ni1 2.2235(5) . ?
Si2 Ni1 2.2762(5) . ?
Si2 Si4 2.3624(6) . ?
Si2 Si3 2.3643(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si3 C2 H2A 109.5 . . ?
Si3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C3 H3A 109.5 . . ?
Si3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 124.20(14) . . ?
C11 C10 N1 117.99(13) . . ?
C15 C10 N1 117.38(13) . . ?
C11 C10 Ni1 76.55(9) . . ?
C15 C10 Ni1 73.91(9) . . ?
N1 C10 Ni1 116.18(10) . . ?
C12 C11 C10 116.43(14) . . ?
C12 C11 C16 120.64(14) . . ?
C10 C11 C16 122.91(14) . . ?
C12 C11 Ni1 71.83(9) . . ?
C10 C11 Ni1 65.07(8) . . ?
C16 C11 Ni1 135.55(11) . . ?
C11 C12 C13 120.87(15) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 120.88(15) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 121.02(15) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 116.01(14) . . ?
C14 C15 C19 122.07(14) . . ?
C10 C15 C19 121.91(14) . . ?
C14 C15 Ni1 71.99(9) . . ?
C10 C15 Ni1 66.92(8) . . ?
C19 C15 Ni1 132.34(11) . . ?
C11 C16 C17 112.86(14) . . ?
C11 C16 C18 109.00(14) . . ?
C17 C16 C18 110.05(13) . . ?
C11 C16 H16 108.3 . . ?
C17 C16 H16 108.3 . . ?
C18 C16 H16 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C20 112.95(14) . . ?
C15 C19 C21 108.73(13) . . ?
C20 C19 C21 111.03(15) . . ?
C15 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 N2 105.27(12) . . ?
N1 C22 Si1 118.77(11) . . ?
N2 C22 Si1 135.72(11) . . ?
C24 C23 N1 105.97(13) . . ?
C24 C23 H23 127.0 . . ?
N1 C23 H23 127.0 . . ?
C23 C24 N2 107.59(13) . . ?
C23 C24 H24 126.2 . . ?
N2 C24 H24 126.2 . . ?
C30 C25 C26 123.88(14) . . ?
C30 C25 N2 118.95(13) . . ?
C26 C25 N2 117.11(13) . . ?
C27 C26 C25 116.80(14) . . ?
C27 C26 C31 120.98(14) . . ?
C25 C26 C31 122.19(14) . . ?
C28 C27 C26 120.89(15) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.77(15) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 121.09(15) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 116.57(15) . . ?
C25 C30 C34 123.37(14) . . ?
C29 C30 C34 119.99(14) . . ?
C26 C31 C33 113.21(13) . . ?
C26 C31 C32 110.74(13) . . ?
C33 C31 C32 109.60(13) . . ?
C26 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 109.87(14) . . ?
C30 C34 C36 112.34(14) . . ?
C35 C34 C36 109.78(14) . . ?
C30 C34 H34 108.2 . . ?
C35 C34 H34 108.2 . . ?
C36 C34 H34 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 113.37(14) . . ?
C38 C37 B1 118.98(14) . . ?
C42 C37 B1 126.94(14) . . ?
F1 C38 C39 115.95(14) . . ?
F1 C38 C37 119.33(14) . . ?
C39 C38 C37 124.72(15) . . ?
F2 C39 C40 120.02(15) . . ?
F2 C39 C38 120.81(16) . . ?
C40 C39 C38 119.16(16) . . ?
F3 C40 C41 120.49(16) . . ?
F3 C40 C39 120.56(16) . . ?
C41 C40 C39 118.95(15) . . ?
F4 C41 C40 119.60(15) . . ?
F4 C41 C42 120.33(15) . . ?
C40 C41 C42 120.07(15) . . ?
F5 C42 C41 115.07(14) . . ?
F5 C42 C37 121.25(14) . . ?
C41 C42 C37 123.67(15) . . ?
C44 C43 C48 113.16(14) . . ?
C44 C43 B1 126.82(14) . . ?
C48 C43 B1 119.53(13) . . ?
F6 C44 C45 114.58(13) . . ?
F6 C44 C43 121.27(14) . . ?
C45 C44 C43 124.14(15) . . ?
F7 C45 C46 119.44(14) . . ?
F7 C45 C44 120.65(14) . . ?
C46 C45 C44 119.90(14) . . ?
F8 C46 C45 120.43(14) . . ?
F8 C46 C47 120.81(14) . . ?
C45 C46 C47 118.76(14) . . ?
F9 C47 C48 120.62(14) . . ?
F9 C47 C46 120.02(14) . . ?
C48 C47 C46 119.36(14) . . ?
F10 C48 C47 116.22(13) . . ?
F10 C48 C43 119.12(14) . . ?
C47 C48 C43 124.65(14) . . ?
C50 C49 C54 113.21(14) . . ?
C50 C49 B1 127.55(14) . . ?
C54 C49 B1 119.00(13) . . ?
F11 C50 C51 114.78(14) . . ?
F11 C50 C49 121.31(14) . . ?
C51 C50 C49 123.90(15) . . ?
F12 C51 C52 119.77(14) . . ?
F12 C51 C50 120.25(15) . . ?
C52 C51 C50 119.98(15) . . ?
F13 C52 C51 120.72(15) . . ?
F13 C52 C53 120.61(15) . . ?
C51 C52 C53 118.66(15) . . ?
F14 C53 C52 119.72(14) . . ?
F14 C53 C54 120.96(15) . . ?
C52 C53 C54 119.32(15) . . ?
F15 C54 C53 115.60(14) . . ?
F15 C54 C49 119.56(14) . . ?
C53 C54 C49 124.83(15) . . ?
C60 C55 C56 113.37(14) . . ?
C60 C55 B1 128.06(14) . . ?
C56 C55 B1 118.48(13) . . ?
F16 C56 C57 116.00(14) . . ?
F16 C56 C55 119.22(14) . . ?
C57 C56 C55 124.75(15) . . ?
F17 C57 C56 121.12(15) . . ?
F17 C57 C58 119.83(15) . . ?
C56 C57 C58 119.05(15) . . ?
F18 C58 C59 120.78(15) . . ?
F18 C58 C57 120.11(16) . . ?
C59 C58 C57 119.11(15) . . ?
F19 C59 C58 119.79(14) . . ?
F19 C59 C60 120.52(15) . . ?
C58 C59 C60 119.67(15) . . ?
F20 C60 C55 120.83(14) . . ?
F20 C60 C59 115.21(14) . . ?
C55 C60 C59 123.96(15) . . ?
C43 B1 C49 114.75(12) . . ?
C43 B1 C55 112.21(12) . . ?
C49 B1 C55 102.34(12) . . ?
C43 B1 C37 101.21(12) . . ?
C49 B1 C37 112.42(12) . . ?
C55 B1 C37 114.45(12) . . ?
C22 N1 C23 111.23(12) . . ?
C22 N1 C10 119.48(12) . . ?
C23 N1 C10 129.29(12) . . ?
C22 N2 C24 109.94(12) . . ?
C22 N2 C25 126.15(12) . . ?
C24 N2 C25 123.36(12) . . ?
C8 Si1 C9 106.82(7) . . ?
C8 Si1 C22 100.46(7) . . ?
C9 Si1 C22 104.35(7) . . ?
C8 Si1 Ni1 120.30(5) . . ?
C9 Si1 Ni1 124.16(5) . . ?
C22 Si1 Ni1 95.32(5) . . ?
C1 Si2 Ni1 123.13(5) . . ?
C1 Si2 Si4 100.94(5) . . ?
Ni1 Si2 Si4 114.67(2) . . ?
C1 Si2 Si3 99.27(5) . . ?
Ni1 Si2 Si3 109.29(2) . . ?
Si4 Si2 Si3 107.77(2) . . ?
C4 Si3 C2 107.59(9) . . ?
C4 Si3 C3 109.64(10) . . ?
C2 Si3 C3 106.66(9) . . ?
C4 Si3 Si2 114.81(7) . . ?
C2 Si3 Si2 108.13(6) . . ?
C3 Si3 Si2 109.67(6) . . ?
C6 Si4 C7 109.40(9) . . ?
C6 Si4 C5 107.96(8) . . ?
C7 Si4 C5 105.74(10) . . ?
C6 Si4 Si2 114.41(6) . . ?
C7 Si4 Si2 111.17(6) . . ?
C5 Si4 Si2 107.73(6) . . ?
C10 Ni1 C15 39.17(6) . . ?
C10 Ni1 Si1 90.11(4) . . ?
C15 Ni1 Si1 104.86(4) . . ?
C10 Ni1 C11 38.39(6) . . ?
C15 Ni1 C11 69.83(6) . . ?
Si1 Ni1 C11 104.77(4) . . ?
C10 Ni1 Si2 174.59(4) . . ?
C15 Ni1 Si2 137.13(4) . . ?
Si1 Ni1 Si2 87.576(16) . . ?
C11 Ni1 Si2 147.02(4) . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.047


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ortho-difluorobenzene/pentane'
