# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_r20210819a_sq
_database_code_depnum_ccdc_archive 'CCDC 2108050'
loop_
_audit_author_name
_audit_author_address
'Chaopeng Hu'
;nankai uninversity
China
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        NiBr
_chemical_formula_moiety         'C47 H75 Br2 Li N4 Ni O2 Si'
_chemical_formula_sum            'C47 H75 Br2 Li N4 Ni O2 Si'
_chemical_formula_weight         981.67
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.4789(11)
_cell_length_b                   16.6281(8)
_cell_length_c                   21.2921(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.114(6)
_cell_angle_gamma                90
_cell_volume                     6001.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12599
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      30.7120
_cell_measurement_theta_min      1.7560
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.572
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7320
_reflns_number_total             12273
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         12273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.000
_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)+(0.0678P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1534
_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.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00Y(H00Y), C010(H010), C011(H011)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00Q(H00Q), C00R(H00R), C014(H014), C016(H016), C019(H019)
2.d Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C), C00W(H00D,H00E,H00F), C00Z(H00N,H00O,H00P), C012(H01A,
 H01B,H01C), C013(H01D,H01E,H01F), C015(H01G,H01H,H01I), C017(H01J,H01K,H01L),
 C018(H01M,H01N,H01O), C01A(H01P,H01Q,H01R), C01B(H01S,H01T,H01U), C01C(H01V,
 H01W,H01X), C01F(H01Y,H,HA), C01M(H01Z,HB,HC), C01O(H01,HD,HE), C1(H1A,H1B,
 H1C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br 1.03442(3) 0.81571(3) 0.63720(2) 0.03879(15) Uani 1 1 d . . . . .
Br2 Br 0.90125(3) 0.91062(3) 0.72264(2) 0.03743(15) Uani 1 1 d . . . . .
Ni1 Ni 0.90612(4) 0.79033(3) 0.65930(3) 0.02908(16) Uani 1 1 d . . . . .
Si1 Si 0.81902(8) 0.66279(7) 0.62684(6) 0.0243(3) Uani 1 1 d . . . . .
O1 O 1.0291(2) 1.03688(19) 0.64498(15) 0.0423(9) Uani 1 1 d . . . . .
O2 O 1.1335(2) 0.9639(2) 0.76682(17) 0.0539(10) Uani 1 1 d . . . . .
N1 N 0.8446(2) 0.73298(19) 0.58085(16) 0.0238(8) Uani 1 1 d . . . . .
N2 N 0.8610(2) 0.6993(2) 0.69959(16) 0.0256(8) Uani 1 1 d . . . . .
N3 N 0.7196(2) 0.6209(2) 0.59685(16) 0.0254(8) Uani 1 1 d . . . . .
N4 N 0.8275(2) 0.5528(2) 0.61862(16) 0.0253(8) Uani 1 1 d . . . . .
C1 C 0.8241(3) 0.7540(3) 0.5147(2) 0.0250(10) Uani 1 1 d . . . . .
C2 C 0.8706(3) 0.6781(2) 0.7649(2) 0.0278(11) Uani 1 1 d . . . . .
C3 C 0.7491(3) 0.5464(3) 0.59792(19) 0.0262(10) Uani 1 1 d . . . . .
C4 C 0.7879(3) 0.8291(3) 0.4946(2) 0.0281(11) Uani 1 1 d . . . . .
C5 C 0.7662(3) 0.8472(3) 0.4290(2) 0.0348(12) Uani 1 1 d . . . . .
H00G H 0.741713 0.897456 0.415649 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7788(3) 0.7949(3) 0.3829(2) 0.0387(13) Uani 1 1 d . . . . .
H00M H 0.762176 0.808176 0.338265 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8157(3) 0.7231(3) 0.4021(2) 0.0351(12) Uani 1 1 d . . . . .
H00R H 0.824691 0.686832 0.370112 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8406(3) 0.7019(3) 0.4674(2) 0.0273(10) Uani 1 1 d . . . . .
C9 C 0.8882(3) 0.6261(3) 0.4866(2) 0.0287(11) Uani 1 1 d . . . . .
H00H H 0.879403 0.607617 0.528937 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8652(3) 0.5564(3) 0.4378(3) 0.0483(14) Uani 1 1 d . . . . .
H01G H 0.807712 0.550685 0.425662 0.072 Uiso 1 1 calc R U . . .
H01H H 0.889168 0.506395 0.457694 0.072 Uiso 1 1 calc R U . . .
H01I H 0.884232 0.567980 0.399082 0.072 Uiso 1 1 calc R U . . .
C11 C 0.9753(3) 0.6451(3) 0.4968(3) 0.0463(14) Uani 1 1 d . . . . .
H01P H 0.985527 0.664102 0.456113 0.069 Uiso 1 1 calc R U . . .
H01Q H 1.006311 0.596467 0.511121 0.069 Uiso 1 1 calc R U . . .
H01R H 0.990167 0.686985 0.529953 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7756(3) 0.8933(3) 0.5422(2) 0.0349(12) Uani 1 1 d . . . . .
H010 H 0.779814 0.866618 0.585037 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6952(3) 0.9350(3) 0.5229(3) 0.0526(15) Uani 1 1 d . . . . .
H01V H 0.692805 0.968787 0.484779 0.079 Uiso 1 1 calc R U . . .
H01W H 0.687930 0.968527 0.558864 0.079 Uiso 1 1 calc R U . . .
H01X H 0.653384 0.894354 0.512738 0.079 Uiso 1 1 calc R U . . .
C14 C 0.8418(3) 0.9557(3) 0.5509(2) 0.0465(14) Uani 1 1 d . . . . .
H00N H 0.892933 0.929047 0.566607 0.070 Uiso 1 1 calc R U . . .
H00O H 0.834895 0.996343 0.582414 0.070 Uiso 1 1 calc R U . . .
H00P H 0.840067 0.981722 0.509275 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8024(3) 0.6682(3) 0.7912(2) 0.0366(13) Uani 1 1 d . . . . .
C16 C 0.8142(4) 0.6442(3) 0.8553(2) 0.0469(15) Uani 1 1 d . . . . .
H016 H 0.769499 0.635353 0.872329 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8877(4) 0.6328(3) 0.8949(3) 0.0535(17) Uani 1 1 d . . . . .
H019 H 0.893785 0.616316 0.938516 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9531(4) 0.6456(3) 0.8705(2) 0.0449(14) Uani 1 1 d . . . . .
H014 H 1.004237 0.639081 0.898297 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9462(3) 0.6676(3) 0.8063(2) 0.0315(11) Uani 1 1 d . . . . .
C20 C 1.0206(3) 0.6783(3) 0.7837(2) 0.0389(13) Uani 1 1 d . . . . .
H011 H 1.005213 0.685139 0.735586 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0647(3) 0.7545(3) 0.8128(3) 0.0527(15) Uani 1 1 d . . . . .
H01M H 1.084757 0.747551 0.859635 0.079 Uiso 1 1 calc R U . . .
H01N H 1.028624 0.800508 0.804334 0.079 Uiso 1 1 calc R U . . .
H01O H 1.108975 0.764167 0.793005 0.079 Uiso 1 1 calc R U . . .
C22 C 1.0773(3) 0.6062(3) 0.7988(3) 0.0508(15) Uani 1 1 d . . . . .
H01A H 1.120352 0.613536 0.777307 0.076 Uiso 1 1 calc R U . . .
H01B H 1.048536 0.556650 0.783095 0.076 Uiso 1 1 calc R U . . .
H01C H 1.098996 0.602389 0.845726 0.076 Uiso 1 1 calc R U . . .
C23 C 0.7217(3) 0.6894(3) 0.7522(2) 0.0394(13) Uani 1 1 d . . . . .
H00Y H 0.719589 0.674940 0.706187 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7083(4) 0.7801(3) 0.7540(3) 0.075(2) Uani 1 1 d . . . . .
H01 H 0.747409 0.808105 0.735859 0.112 Uiso 1 1 calc R U . . .
HD H 0.713821 0.797343 0.798874 0.112 Uiso 1 1 calc R U . . .
HE H 0.655167 0.793137 0.728330 0.112 Uiso 1 1 calc R U . . .
C25 C 0.6545(4) 0.6450(5) 0.7706(3) 0.087(2) Uani 1 1 d . . . . .
H01Z H 0.604659 0.658254 0.739706 0.131 Uiso 1 1 calc R U . . .
HB H 0.651621 0.661224 0.814268 0.131 Uiso 1 1 calc R U . . .
HC H 0.663708 0.586934 0.769883 0.131 Uiso 1 1 calc R U . . .
C26 C 0.8875(3) 0.4909(2) 0.6480(2) 0.0293(11) Uani 1 1 d . . . . .
C27 C 0.8770(3) 0.4123(3) 0.6088(2) 0.0361(12) Uani 1 1 d . . . . .
H00D H 0.922137 0.376838 0.625683 0.054 Uiso 1 1 calc R U . . .
H00E H 0.873745 0.424357 0.563197 0.054 Uiso 1 1 calc R U . . .
H00F H 0.828386 0.385488 0.612629 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8811(3) 0.4737(3) 0.7175(2) 0.0351(12) Uani 1 1 d . . . . .
H00A H 0.828421 0.452763 0.716517 0.053 Uiso 1 1 calc R U . . .
H00B H 0.889968 0.523501 0.742852 0.053 Uiso 1 1 calc R U . . .
H00C H 0.920922 0.433785 0.737522 0.053 Uiso 1 1 calc R U . . .
C29 C 0.9677(3) 0.5266(3) 0.6473(2) 0.0360(12) Uani 1 1 d . . . . .
H01D H 0.972945 0.579798 0.667777 0.054 Uiso 1 1 calc R U . . .
H01E H 0.972136 0.531776 0.602482 0.054 Uiso 1 1 calc R U . . .
H01F H 1.009642 0.491261 0.671280 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6408(3) 0.6508(3) 0.5596(2) 0.0349(12) Uani 1 1 d . . . . .
C31 C 0.6335(3) 0.6407(3) 0.4873(2) 0.0446(13) Uani 1 1 d . . . . .
H H 0.582280 0.661530 0.463178 0.067 Uiso 1 1 calc R U . . .
H01Y H 0.675864 0.670592 0.474971 0.067 Uiso 1 1 calc R U . . .
HA H 0.637527 0.583589 0.477349 0.067 Uiso 1 1 calc R U . . .
C32 C 0.5742(3) 0.6070(3) 0.5801(3) 0.0457(14) Uani 1 1 d . . . . .
H01S H 0.570915 0.551500 0.564075 0.068 Uiso 1 1 calc R U . . .
H01T H 0.524132 0.634585 0.561906 0.068 Uiso 1 1 calc R U . . .
H01U H 0.584618 0.606652 0.627440 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6372(3) 0.7391(3) 0.5754(3) 0.0544(15) Uani 1 1 d . . . . .
H01J H 0.634435 0.745157 0.620604 0.082 Uiso 1 1 calc R U . . .
H01K H 0.590284 0.763258 0.546852 0.082 Uiso 1 1 calc R U . . .
H01L H 0.684552 0.766219 0.569101 0.082 Uiso 1 1 calc R U . . .
C34 C 0.7042(3) 0.4708(2) 0.5795(2) 0.0265(10) Uani 1 1 d . . . . .
C35 C 0.6982(3) 0.4379(3) 0.5185(2) 0.0321(11) Uani 1 1 d . . . . .
H00I H 0.721845 0.464677 0.488684 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6585(3) 0.3671(3) 0.5009(2) 0.0378(12) Uani 1 1 d . . . . .
H00L H 0.655270 0.344727 0.459306 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6232(3) 0.3285(3) 0.5443(2) 0.0413(13) Uani 1 1 d . . . . .
H00K H 0.595512 0.279502 0.532298 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6282(3) 0.3612(3) 0.6054(2) 0.0377(12) Uani 1 1 d . . . . .
H00Q H 0.603947 0.334808 0.635118 0.045 Uiso 1 1 calc R U . . .
C39 C 0.6689(3) 0.4331(3) 0.6226(2) 0.0307(11) Uani 1 1 d . . . . .
H00J H 0.672347 0.455955 0.664119 0.037 Uiso 1 1 calc R U . . .
C40 C 1.1357(4) 0.9682(3) 0.8336(3) 0.0632(19) Uani 1 1 d . . . . .
H7A H 1.185002 0.995095 0.856990 0.076 Uiso 1 1 calc R U . . .
H7B H 1.135295 0.913245 0.851397 0.076 Uiso 1 1 calc R U . . .
C41 C 1.0661(4) 1.0142(4) 0.8435(3) 0.0656(18) Uani 1 1 d . . . . .
H1A H 1.065228 1.067685 0.823964 0.098 Uiso 1 1 calc R U . . .
H1B H 1.069930 1.019807 0.889998 0.098 Uiso 1 1 calc R U . . .
H1C H 1.017539 0.985366 0.823065 0.098 Uiso 1 1 calc R U . . .
C42 C 1.2046(4) 0.9315(4) 0.7549(3) 0.0680(19) Uani 1 1 d . . . . .
H8A H 1.202965 0.872120 0.757530 0.082 Uiso 1 1 calc R U . . .
H8B H 1.250096 0.950500 0.789105 0.082 Uiso 1 1 calc R U . . .
C43 C 1.2165(4) 0.9547(4) 0.6912(3) 0.077(2) Uani 1 1 d . . . . .
H6A H 1.174227 0.931784 0.656949 0.115 Uiso 1 1 calc R U . . .
H6B H 1.267553 0.934202 0.686820 0.115 Uiso 1 1 calc R U . . .
H6C H 1.215745 1.013415 0.687453 0.115 Uiso 1 1 calc R U . . .
C44 C 1.0224(5) 1.1147(4) 0.6669(3) 0.093(3) Uani 1 1 d . . . . .
H11A H 1.074383 1.133701 0.692464 0.111 Uiso 1 1 calc R U . . .
H11B H 0.985002 1.115670 0.695049 0.111 Uiso 1 1 calc R U . . .
C45 C 0.9937(4) 1.1682(3) 0.6103(3) 0.0596(17) Uani 1 1 d . . . . .
H9A H 1.024689 1.218624 0.615124 0.072 Uiso 1 1 calc R U . . .
H9B H 0.937368 1.181802 0.605329 0.072 Uiso 1 1 calc R U . . .
C46 C 1.0045(4) 1.1213(3) 0.5536(3) 0.0573(17) Uani 1 1 d . . . . .
H5A H 1.038165 1.151091 0.530278 0.069 Uiso 1 1 calc R U . . .
H5B H 0.953028 1.110081 0.523211 0.069 Uiso 1 1 calc R U . . .
C47 C 1.0441(4) 1.0441(3) 0.5819(2) 0.0502(15) Uani 1 1 d . . . . .
H3A H 1.021641 0.997689 0.554415 0.060 Uiso 1 1 calc R U . . .
H3B H 1.101480 1.046528 0.585084 0.060 Uiso 1 1 calc R U . . .
Li1 Li 1.0344(5) 0.9441(5) 0.6991(3) 0.035(2) 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
Br1 Ni1 2.4379(8) . ?
Br1 Li1 2.509(8) . ?
Br2 Ni1 2.4256(7) . ?
Br2 Li1 2.559(9) . ?
Ni1 Si1 2.6037(14) . ?
Ni1 N1 1.995(3) . ?
Ni1 N2 1.995(3) . ?
Si1 N1 1.654(3) . ?
Si1 N2 1.659(4) . ?
Si1 N3 1.836(4) . ?
Si1 N4 1.846(4) . ?
Si1 C3 2.292(5) . ?
O1 C44 1.390(7) . ?
O1 C47 1.435(5) . ?
O2 C40 1.415(6) . ?
O2 C42 1.433(7) . ?
N1 C1 1.410(5) . ?
N2 C2 1.405(5) . ?
N3 C3 1.340(5) . ?
N3 C30 1.498(6) . ?
N4 C3 1.337(6) . ?
N4 C26 1.494(6) . ?
C1 C4 1.418(6) . ?
C1 C8 1.409(6) . ?
C2 C15 1.443(7) . ?
C3 C34 1.482(6) . ?
C4 C12 1.524(6) . ?
C5 C4 1.389(6) . ?
C5 H00G 0.9500 . ?
C5 C6 1.368(6) . ?
C6 H00M 0.9500 . ?
C6 C7 1.372(6) . ?
C7 H00R 0.9500 . ?
C8 C7 1.397(6) . ?
C8 C9 1.511(6) . ?
C9 H00H 1.0000 . ?
C9 C10 1.542(6) . ?
C9 C11 1.516(7) . ?
C10 H01G 0.9800 . ?
C10 H01H 0.9800 . ?
C10 H01I 0.9800 . ?
C11 H01P 0.9800 . ?
C11 H01Q 0.9800 . ?
C11 H01R 0.9800 . ?
C12 H010 1.0000 . ?
C12 C13 1.531(7) . ?
C13 H01V 0.9800 . ?
C13 H01W 0.9800 . ?
C13 H01X 0.9800 . ?
C14 C12 1.533(7) . ?
C14 H00N 0.9800 . ?
C14 H00O 0.9800 . ?
C14 H00P 0.9800 . ?
C15 C16 1.388(6) . ?
C15 C23 1.495(7) . ?
C16 H016 0.9500 . ?
C16 C17 1.367(8) . ?
C17 H019 0.9500 . ?
C18 C17 1.382(8) . ?
C18 H014 0.9500 . ?
C19 C2 1.409(7) . ?
C19 C18 1.392(6) . ?
C19 C20 1.504(7) . ?
C20 H011 1.0000 . ?
C20 C21 1.534(7) . ?
C20 C22 1.538(7) . ?
C21 H01M 0.9800 . ?
C21 H01N 0.9800 . ?
C21 H01O 0.9800 . ?
C22 H01A 0.9800 . ?
C22 H01B 0.9800 . ?
C22 H01C 0.9800 . ?
C23 H00Y 1.0000 . ?
C23 C24 1.529(7) . ?
C23 C25 1.518(7) . ?
C24 H01 0.9800 . ?
C24 HD 0.9800 . ?
C24 HE 0.9800 . ?
C25 H01Z 0.9800 . ?
C25 HB 0.9800 . ?
C25 HC 0.9800 . ?
C26 C27 1.537(6) . ?
C26 C29 1.526(6) . ?
C27 H00D 0.9800 . ?
C27 H00E 0.9800 . ?
C27 H00F 0.9800 . ?
C28 C26 1.539(6) . ?
C28 H00A 0.9800 . ?
C28 H00B 0.9800 . ?
C28 H00C 0.9800 . ?
C29 H01D 0.9800 . ?
C29 H01E 0.9800 . ?
C29 H01F 0.9800 . ?
C30 C31 1.521(6) . ?
C30 C32 1.525(6) . ?
C30 C33 1.512(7) . ?
C31 H 0.9800 . ?
C31 H01Y 0.9800 . ?
C31 HA 0.9800 . ?
C32 H01S 0.9800 . ?
C32 H01T 0.9800 . ?
C32 H01U 0.9800 . ?
C33 H01J 0.9800 . ?
C33 H01K 0.9800 . ?
C33 H01L 0.9800 . ?
C34 C35 1.388(6) . ?
C34 C39 1.378(6) . ?
C35 H00I 0.9500 . ?
C35 C36 1.370(6) . ?
C36 H00L 0.9500 . ?
C37 C36 1.388(7) . ?
C37 H00K 0.9500 . ?
C37 C38 1.394(6) . ?
C38 H00Q 0.9500 . ?
C39 C38 1.393(6) . ?
C39 H00J 0.9500 . ?
C40 H7A 0.9900 . ?
C40 H7B 0.9900 . ?
C40 C41 1.495(8) . ?
C41 H1A 0.9800 . ?
C41 H1B 0.9800 . ?
C41 H1C 0.9800 . ?
C42 H8A 0.9900 . ?
C42 H8B 0.9900 . ?
C42 C43 1.472(8) . ?
C43 H6A 0.9800 . ?
C43 H6B 0.9800 . ?
C43 H6C 0.9800 . ?
C44 H11A 0.9900 . ?
C44 H11B 0.9900 . ?
C45 C44 1.483(8) . ?
C45 H9A 0.9900 . ?
C45 H9B 0.9900 . ?
C46 C45 1.486(7) . ?
C46 H5A 0.9900 . ?
C46 H5B 0.9900 . ?
C47 C46 1.511(7) . ?
C47 H3A 0.9900 . ?
C47 H3B 0.9900 . ?
Li1 O1 1.914(8) . ?
Li1 O2 1.991(9) . ?

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
Ni1 Br1 Li1 85.89(19) . . ?
Ni1 Br2 Li1 85.05(17) . . ?
Br1 Ni1 Si1 126.55(4) . . ?
Br2 Ni1 Br1 97.08(3) . . ?
Br2 Ni1 Si1 136.20(4) . . ?
N1 Ni1 Br1 104.73(10) . . ?
N1 Ni1 Br2 140.81(10) . . ?
N1 Ni1 Si1 39.43(10) . . ?
N1 Ni1 N2 78.96(14) . . ?
N2 Ni1 Br1 133.90(11) . . ?
N2 Ni1 Br2 108.38(10) . . ?
N2 Ni1 Si1 39.58(10) . . ?
N1 Si1 Ni1 50.01(12) . . ?
N1 Si1 N2 99.95(17) . . ?
N1 Si1 N3 115.58(18) . . ?
N1 Si1 N4 127.10(17) . . ?
N1 Si1 C3 129.83(17) . . ?
N2 Si1 Ni1 50.01(12) . . ?
N2 Si1 N3 128.97(18) . . ?
N2 Si1 N4 115.06(17) . . ?
N2 Si1 C3 130.19(16) . . ?
N3 Si1 Ni1 147.57(12) . . ?
N3 Si1 N4 71.46(17) . . ?
N3 Si1 C3 35.77(16) . . ?
N4 Si1 Ni1 140.94(14) . . ?
N4 Si1 C3 35.69(16) . . ?
C3 Si1 Ni1 176.52(13) . . ?
C44 O1 C47 106.5(4) . . ?
C44 O1 Li1 123.0(4) . . ?
C47 O1 Li1 129.7(4) . . ?
C40 O2 C42 112.6(5) . . ?
C40 O2 Li1 122.9(4) . . ?
C42 O2 Li1 116.6(4) . . ?
Si1 N1 Ni1 90.56(15) . . ?
C1 N1 Ni1 132.2(3) . . ?
C1 N1 Si1 136.6(3) . . ?
Si1 N2 Ni1 90.41(15) . . ?
C2 N2 Ni1 130.7(3) . . ?
C2 N2 Si1 138.7(3) . . ?
C3 N3 Si1 91.0(3) . . ?
C3 N3 C30 128.1(4) . . ?
C30 N3 Si1 136.8(3) . . ?
C3 N4 Si1 90.6(3) . . ?
C3 N4 C26 129.9(4) . . ?
C26 N4 Si1 135.0(3) . . ?
N1 C1 C4 120.3(4) . . ?
C8 C1 N1 121.0(4) . . ?
C8 C1 C4 118.6(4) . . ?
N2 C2 C15 120.1(4) . . ?
N2 C2 C19 121.1(4) . . ?
C19 C2 C15 118.7(4) . . ?
N3 C3 Si1 53.2(2) . . ?
N3 C3 C34 127.0(4) . . ?
N4 C3 Si1 53.7(2) . . ?
N4 C3 N3 106.9(4) . . ?
N4 C3 C34 126.1(4) . . ?
C34 C3 Si1 179.7(4) . . ?
C1 C4 C12 122.8(4) . . ?
C5 C4 C1 119.1(4) . . ?
C5 C4 C12 118.0(4) . . ?
C4 C5 H00G 119.0 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H00G 119.0 . . ?
C5 C6 H00M 120.4 . . ?
C5 C6 C7 119.1(4) . . ?
C7 C6 H00M 120.4 . . ?
C6 C7 H00R 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C8 C7 H00R 119.2 . . ?
C1 C8 C9 120.9(4) . . ?
C7 C8 C1 119.3(4) . . ?
C7 C8 C9 119.7(4) . . ?
C8 C9 H00H 107.7 . . ?
C8 C9 C10 114.1(4) . . ?
C8 C9 C11 109.5(4) . . ?
C10 C9 H00H 107.7 . . ?
C11 C9 H00H 107.7 . . ?
C11 C9 C10 110.0(4) . . ?
C9 C10 H01G 109.5 . . ?
C9 C10 H01H 109.5 . . ?
C9 C10 H01I 109.5 . . ?
H01G C10 H01H 109.5 . . ?
H01G C10 H01I 109.5 . . ?
H01H C10 H01I 109.5 . . ?
C9 C11 H01P 109.5 . . ?
C9 C11 H01Q 109.5 . . ?
C9 C11 H01R 109.5 . . ?
H01P C11 H01Q 109.5 . . ?
H01P C11 H01R 109.5 . . ?
H01Q C11 H01R 109.5 . . ?
C4 C12 H010 107.7 . . ?
C4 C12 C13 114.1(4) . . ?
C4 C12 C14 109.2(4) . . ?
C13 C12 H010 107.7 . . ?
C13 C12 C14 110.0(4) . . ?
C14 C12 H010 107.7 . . ?
C12 C13 H01V 109.5 . . ?
C12 C13 H01W 109.5 . . ?
C12 C13 H01X 109.5 . . ?
H01V C13 H01W 109.5 . . ?
H01V C13 H01X 109.5 . . ?
H01W C13 H01X 109.5 . . ?
C12 C14 H00N 109.5 . . ?
C12 C14 H00O 109.5 . . ?
C12 C14 H00P 109.5 . . ?
H00N C14 H00O 109.5 . . ?
H00N C14 H00P 109.5 . . ?
H00O C14 H00P 109.5 . . ?
C2 C15 C23 120.9(4) . . ?
C16 C15 C2 118.4(5) . . ?
C16 C15 C23 120.5(5) . . ?
C15 C16 H016 118.7 . . ?
C17 C16 C15 122.5(5) . . ?
C17 C16 H016 118.7 . . ?
C16 C17 H019 120.4 . . ?
C16 C17 C18 119.1(5) . . ?
C18 C17 H019 120.4 . . ?
C17 C18 H014 119.1 . . ?
C17 C18 C19 121.8(5) . . ?
C19 C18 H014 119.1 . . ?
C2 C19 C20 122.6(4) . . ?
C18 C19 C2 119.3(5) . . ?
C18 C19 C20 118.0(5) . . ?
C19 C20 H011 107.6 . . ?
C19 C20 C21 110.9(4) . . ?
C19 C20 C22 113.8(4) . . ?
C21 C20 H011 107.6 . . ?
C21 C20 C22 109.0(4) . . ?
C22 C20 H011 107.6 . . ?
C20 C21 H01M 109.5 . . ?
C20 C21 H01N 109.5 . . ?
C20 C21 H01O 109.5 . . ?
H01M C21 H01N 109.5 . . ?
H01M C21 H01O 109.5 . . ?
H01N C21 H01O 109.5 . . ?
C20 C22 H01A 109.5 . . ?
C20 C22 H01B 109.5 . . ?
C20 C22 H01C 109.5 . . ?
H01A C22 H01B 109.5 . . ?
H01A C22 H01C 109.5 . . ?
H01B C22 H01C 109.5 . . ?
C15 C23 H00Y 107.0 . . ?
C15 C23 C24 110.3(4) . . ?
C15 C23 C25 115.3(5) . . ?
C24 C23 H00Y 107.0 . . ?
C25 C23 H00Y 107.0 . . ?
C25 C23 C24 109.9(5) . . ?
C23 C24 H01 109.5 . . ?
C23 C24 HD 109.5 . . ?
C23 C24 HE 109.5 . . ?
H01 C24 HD 109.5 . . ?
H01 C24 HE 109.5 . . ?
HD C24 HE 109.5 . . ?
C23 C25 H01Z 109.5 . . ?
C23 C25 HB 109.5 . . ?
C23 C25 HC 109.5 . . ?
H01Z C25 HB 109.5 . . ?
H01Z C25 HC 109.5 . . ?
HB C25 HC 109.5 . . ?
N4 C26 C27 112.4(4) . . ?
N4 C26 C28 108.8(4) . . ?
N4 C26 C29 106.3(3) . . ?
C27 C26 C28 109.7(3) . . ?
C29 C26 C27 108.4(4) . . ?
C29 C26 C28 111.3(4) . . ?
C26 C27 H00D 109.5 . . ?
C26 C27 H00E 109.5 . . ?
C26 C27 H00F 109.5 . . ?
H00D C27 H00E 109.5 . . ?
H00D C27 H00F 109.5 . . ?
H00E C27 H00F 109.5 . . ?
C26 C28 H00A 109.5 . . ?
C26 C28 H00B 109.5 . . ?
C26 C28 H00C 109.5 . . ?
H00A C28 H00B 109.5 . . ?
H00A C28 H00C 109.5 . . ?
H00B C28 H00C 109.5 . . ?
C26 C29 H01D 109.5 . . ?
C26 C29 H01E 109.5 . . ?
C26 C29 H01F 109.5 . . ?
H01D C29 H01E 109.5 . . ?
H01D C29 H01F 109.5 . . ?
H01E C29 H01F 109.5 . . ?
N3 C30 C31 109.8(4) . . ?
N3 C30 C32 111.0(4) . . ?
N3 C30 C33 106.7(4) . . ?
C31 C30 C32 110.8(4) . . ?
C33 C30 C31 109.5(4) . . ?
C33 C30 C32 108.9(4) . . ?
C30 C31 H 109.5 . . ?
C30 C31 H01Y 109.5 . . ?
C30 C31 HA 109.5 . . ?
H C31 HA 109.5 . . ?
H01Y C31 H 109.5 . . ?
H01Y C31 HA 109.5 . . ?
C30 C32 H01S 109.5 . . ?
C30 C32 H01T 109.5 . . ?
C30 C32 H01U 109.5 . . ?
H01S C32 H01T 109.5 . . ?
H01S C32 H01U 109.5 . . ?
H01T C32 H01U 109.5 . . ?
C30 C33 H01J 109.5 . . ?
C30 C33 H01K 109.5 . . ?
C30 C33 H01L 109.5 . . ?
H01J C33 H01K 109.5 . . ?
H01J C33 H01L 109.5 . . ?
H01K C33 H01L 109.5 . . ?
C35 C34 C3 119.8(4) . . ?
C39 C34 C3 120.3(4) . . ?
C39 C34 C35 119.9(4) . . ?
C34 C35 H00I 119.6 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H00I 119.6 . . ?
C35 C36 H00L 120.2 . . ?
C35 C36 C37 119.5(4) . . ?
C37 C36 H00L 120.2 . . ?
C36 C37 H00K 119.9 . . ?
C36 C37 C38 120.3(5) . . ?
C38 C37 H00K 119.9 . . ?
C37 C38 H00Q 120.3 . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H00Q 120.3 . . ?
C34 C39 C38 119.9(4) . . ?
C34 C39 H00J 120.0 . . ?
C38 C39 H00J 120.0 . . ?
O2 C40 H7A 109.6 . . ?
O2 C40 H7B 109.6 . . ?
O2 C40 C41 110.1(5) . . ?
H7A C40 H7B 108.2 . . ?
C41 C40 H7A 109.6 . . ?
C41 C40 H7B 109.6 . . ?
C40 C41 H1A 109.5 . . ?
C40 C41 H1B 109.5 . . ?
C40 C41 H1C 109.5 . . ?
H1A C41 H1B 109.5 . . ?
H1A C41 H1C 109.5 . . ?
H1B C41 H1C 109.5 . . ?
O2 C42 H8A 109.0 . . ?
O2 C42 H8B 109.0 . . ?
O2 C42 C43 112.9(5) . . ?
H8A C42 H8B 107.8 . . ?
C43 C42 H8A 109.0 . . ?
C43 C42 H8B 109.0 . . ?
C42 C43 H6A 109.5 . . ?
C42 C43 H6B 109.5 . . ?
C42 C43 H6C 109.5 . . ?
H6A C43 H6B 109.5 . . ?
H6A C43 H6C 109.5 . . ?
H6B C43 H6C 109.5 . . ?
O1 C44 H11A 109.9 . . ?
O1 C44 H11B 109.9 . . ?
O1 C44 C45 109.0(5) . . ?
H11A C44 H11B 108.3 . . ?
C45 C44 H11A 109.9 . . ?
C45 C44 H11B 109.9 . . ?
C44 C45 H9A 110.7 . . ?
C44 C45 H9B 110.7 . . ?
C44 C45 C46 105.1(5) . . ?
H9A C45 H9B 108.8 . . ?
C46 C45 H9A 110.7 . . ?
C46 C45 H9B 110.7 . . ?
C45 C46 H5A 110.7 . . ?
C45 C46 H5B 110.7 . . ?
C45 C46 C47 105.0(4) . . ?
H5A C46 H5B 108.8 . . ?
C47 C46 H5A 110.7 . . ?
C47 C46 H5B 110.7 . . ?
O1 C47 C46 105.9(4) . . ?
O1 C47 H3A 110.6 . . ?
O1 C47 H3B 110.6 . . ?
C46 C47 H3A 110.6 . . ?
C46 C47 H3B 110.6 . . ?
H3A C47 H3B 108.7 . . ?
Br1 Li1 Br2 91.9(3) . . ?
O1 Li1 Br1 112.1(3) . . ?
O1 Li1 Br2 112.4(4) . . ?
O1 Li1 O2 102.1(4) . . ?
O2 Li1 Br1 114.2(4) . . ?
O2 Li1 Br2 124.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 Si1 N1 C1 -171.4(5) . . . . ?
Ni1 Si1 N2 C2 -175.3(6) . . . . ?
Ni1 Si1 N3 C3 178.3(2) . . . . ?
Ni1 Si1 N3 C30 21.5(6) . . . . ?
Ni1 Si1 N4 C3 -178.59(19) . . . . ?
Ni1 Si1 N4 C26 24.7(5) . . . . ?
Ni1 N1 C1 C4 -51.5(6) . . . . ?
Ni1 N1 C1 C8 127.2(4) . . . . ?
Ni1 N2 C2 C15 125.0(4) . . . . ?
Ni1 N2 C2 C19 -53.8(6) . . . . ?
Si1 N1 C1 C4 116.9(4) . . . . ?
Si1 N1 C1 C8 -64.5(6) . . . . ?
Si1 N2 C2 C15 -61.2(6) . . . . ?
Si1 N2 C2 C19 120.1(5) . . . . ?
Si1 N3 C3 N4 -0.5(3) . . . . ?
Si1 N3 C3 C34 179.8(4) . . . . ?
Si1 N3 C30 C31 88.7(5) . . . . ?
Si1 N3 C30 C32 -148.4(4) . . . . ?
Si1 N3 C30 C33 -30.0(6) . . . . ?
Si1 N4 C3 N3 0.5(3) . . . . ?
Si1 N4 C3 C34 -179.8(4) . . . . ?
Si1 N4 C26 C27 -162.3(3) . . . . ?
Si1 N4 C26 C28 76.0(5) . . . . ?
Si1 N4 C26 C29 -44.0(5) . . . . ?
O1 C47 C46 C45 19.6(6) . . . . ?
N1 Si1 N2 Ni1 -2.70(18) . . . . ?
N1 Si1 N2 C2 -178.0(5) . . . . ?
N1 Si1 N3 C3 123.4(3) . . . . ?
N1 Si1 N3 C30 -33.4(5) . . . . ?
N1 Si1 N4 C3 -108.9(3) . . . . ?
N1 Si1 N4 C26 94.4(4) . . . . ?
N1 C1 C4 C5 -178.0(4) . . . . ?
N1 C1 C4 C12 5.3(7) . . . . ?
N1 C1 C8 C7 176.8(4) . . . . ?
N1 C1 C8 C9 -6.5(7) . . . . ?
N2 Si1 N1 Ni1 2.70(18) . . . . ?
N2 Si1 N1 C1 -168.7(4) . . . . ?
N2 Si1 N3 C3 -107.3(3) . . . . ?
N2 Si1 N3 C30 96.0(4) . . . . ?
N2 Si1 N4 C3 124.8(3) . . . . ?
N2 Si1 N4 C26 -31.9(5) . . . . ?
N2 C2 C15 C16 177.5(4) . . . . ?
N2 C2 C15 C23 -7.1(6) . . . . ?
N3 Si1 N1 Ni1 145.07(15) . . . . ?
N3 Si1 N1 C1 -26.3(5) . . . . ?
N3 Si1 N2 Ni1 -137.60(17) . . . . ?
N3 Si1 N2 C2 47.1(6) . . . . ?
N3 Si1 N4 C3 -0.4(2) . . . . ?
N3 Si1 N4 C26 -157.1(4) . . . . ?
N3 C3 C34 C35 99.0(5) . . . . ?
N3 C3 C34 C39 -81.4(6) . . . . ?
N4 Si1 N1 Ni1 -129.51(19) . . . . ?
N4 Si1 N1 C1 59.1(5) . . . . ?
N4 Si1 N2 Ni1 136.60(16) . . . . ?
N4 Si1 N2 C2 -38.7(5) . . . . ?
N4 Si1 N3 C3 0.4(2) . . . . ?
N4 Si1 N3 C30 -156.4(4) . . . . ?
N4 C3 C34 C35 -80.6(6) . . . . ?
N4 C3 C34 C39 99.0(5) . . . . ?
C1 C4 C12 C13 -138.2(5) . . . . ?
C1 C4 C12 C14 98.2(5) . . . . ?
C1 C8 C7 C6 2.9(7) . . . . ?
C1 C8 C9 C10 148.5(4) . . . . ?
C1 C8 C9 C11 -87.9(5) . . . . ?
C2 C15 C16 C17 2.7(7) . . . . ?
C2 C15 C23 C24 -80.3(5) . . . . ?
C2 C15 C23 C25 154.5(5) . . . . ?
C2 C19 C18 C17 0.6(7) . . . . ?
C2 C19 C20 C21 109.3(5) . . . . ?
C2 C19 C20 C22 -127.4(5) . . . . ?
C3 Si1 N1 Ni1 -175.47(17) . . . . ?
C3 Si1 N1 C1 13.2(5) . . . . ?
C3 Si1 N2 Ni1 175.46(17) . . . . ?
C3 Si1 N2 C2 0.1(6) . . . . ?
C3 Si1 N3 C30 -156.8(5) . . . . ?
C3 Si1 N4 C26 -156.7(5) . . . . ?
C3 N3 C30 C31 -61.2(6) . . . . ?
C3 N3 C30 C32 61.6(6) . . . . ?
C3 N3 C30 C33 -179.9(4) . . . . ?
C3 N4 C26 C27 48.7(6) . . . . ?
C3 N4 C26 C28 -72.9(5) . . . . ?
C3 N4 C26 C29 167.1(4) . . . . ?
C3 C34 C35 C36 178.5(4) . . . . ?
C3 C34 C39 C38 -178.7(4) . . . . ?
C4 C1 C8 C7 -4.6(7) . . . . ?
C4 C1 C8 C9 172.1(4) . . . . ?
C4 C5 C6 C7 -1.5(8) . . . . ?
C5 C4 C12 C13 45.1(6) . . . . ?
C5 C4 C12 C14 -78.5(5) . . . . ?
C5 C6 C7 C8 0.2(8) . . . . ?
C6 C5 C4 C1 -0.3(7) . . . . ?
C6 C5 C4 C12 176.6(5) . . . . ?
C7 C8 C9 C10 -34.9(6) . . . . ?
C7 C8 C9 C11 88.8(5) . . . . ?
C8 C1 C4 C5 3.3(7) . . . . ?
C8 C1 C4 C12 -173.3(4) . . . . ?
C9 C8 C7 C6 -173.9(5) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C16 C15 C23 C24 95.0(6) . . . . ?
C16 C15 C23 C25 -30.2(7) . . . . ?
C18 C19 C2 N2 -179.2(4) . . . . ?
C18 C19 C2 C15 2.1(6) . . . . ?
C18 C19 C20 C21 -71.5(5) . . . . ?
C18 C19 C20 C22 51.8(6) . . . . ?
C19 C2 C15 C16 -3.7(6) . . . . ?
C19 C2 C15 C23 171.7(4) . . . . ?
C19 C18 C17 C16 -1.8(8) . . . . ?
C20 C19 C2 N2 0.0(6) . . . . ?
C20 C19 C2 C15 -178.7(4) . . . . ?
C20 C19 C18 C17 -178.6(4) . . . . ?
C23 C15 C16 C17 -172.7(5) . . . . ?
C26 N4 C3 Si1 158.6(5) . . . . ?
C26 N4 C3 N3 159.1(4) . . . . ?
C26 N4 C3 C34 -21.2(7) . . . . ?
C30 N3 C3 Si1 159.9(5) . . . . ?
C30 N3 C3 N4 159.4(4) . . . . ?
C30 N3 C3 C34 -20.3(7) . . . . ?
C34 C35 C36 C37 0.8(7) . . . . ?
C34 C39 C38 C37 -0.3(7) . . . . ?
C35 C34 C39 C38 0.9(7) . . . . ?
C36 C37 C38 C39 0.0(8) . . . . ?
C38 C37 C36 C35 -0.2(8) . . . . ?
C39 C34 C35 C36 -1.1(7) . . . . ?
C40 O2 C42 C43 -157.8(5) . . . . ?
C42 O2 C40 C41 170.9(5) . . . . ?
C44 O1 C47 C46 -29.4(7) . . . . ?
C46 C45 C44 O1 -14.9(8) . . . . ?
C47 O1 C44 C45 27.9(8) . . . . ?
C47 C46 C45 C44 -3.3(7) . . . . ?
Li1 O1 C44 C45 -161.5(5) . . . . ?
Li1 O1 C47 C46 160.8(5) . . . . ?
Li1 O2 C40 C41 -41.2(7) . . . . ?
Li1 O2 C42 C43 52.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_r20210625c
_database_code_depnum_ccdc_archive 'CCDC 2108056'
loop_
_audit_author_name
_audit_author_address
'Chaopeng Hu'
;nankai uninversity
China
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-08-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H65 N5 Ni Si'
_chemical_formula_sum            'C48 H65 N5 Ni Si'
_chemical_formula_weight         798.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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/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                   24.045(2)
_cell_length_b                   12.0991(16)
_cell_length_c                   15.7064(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.380(9)
_cell_angle_gamma                90
_cell_volume                     4494.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6461
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      29.5640
_cell_measurement_theta_min      2.1160
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1771
_diffrn_reflns_av_unetI/netI     0.1505
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32119
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.149
_diffrn_reflns_theta_max         24.149
_diffrn_reflns_theta_min         1.722
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  35.00   1.00    2.00    --  -25.00  45.00  90.00  150
  3  ω   -115.00   5.00   1.00    2.00    --  -25.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0027935000
_diffrn_orient_matrix_UB_12      0.0572135000
_diffrn_orient_matrix_UB_13      0.0082100000
_diffrn_orient_matrix_UB_21      -0.0295199000
_diffrn_orient_matrix_UB_22      -0.0066585000
_diffrn_orient_matrix_UB_23      -0.0021590000
_diffrn_orient_matrix_UB_31      0.0045944000
_diffrn_orient_matrix_UB_32      -0.0108993000
_diffrn_orient_matrix_UB_33      0.0450973000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3965
_reflns_number_total             7168
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7168
_refine_ls_number_restraints     4087
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.1081
_refine_ls_restrained_S_all      0.879
_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)+(0.0860P)²+19.5313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2783
_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. Rigid bond restraints
 N4, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C43 \\sim C35 \\sim C2 \\sim C16 \\sim C12 \\sim C14 \\sim C17 \\sim C11 \\sim
C13 \\sim C48 \\sim C20 \\sim C46 \\sim C39 \\sim C44 \\sim C15 \\sim C45 \\sim
C47 \\sim C23 \\sim C36 \\sim C37 \\sim C38 \\sim C22 \\sim C42 \\sim C28 \\sim
C25 \\sim C1 \\sim C19 \\sim C24 \\sim C21 \\sim C26 \\sim C29 \\sim C18 \\sim
C41 \\sim C40 \\sim C27 \\sim C30 \\sim C32 \\sim C3 \\sim C8 \\sim C31 \\sim
C4 \\sim C33 \\sim C34 \\sim C9 \\sim C10 \\sim C7 \\sim C5 \\sim C6: within
7.2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 7.2A
Uanis(Ni1) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C17(H17), C29(H29), C32(H32)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C48(H48), C46(H46), C44(H44), C15(H15), C45(H45),
 C47(H47), C25(H25), C26(H26), C27(H27), C7(H7), C5(H5), C6(H6)
4.c Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C22(H22a,H22b,
 H22c), C42(H42a,H42b,H42c), C19(H19a,H19b,H19c), C21(H21a,H21b,H21c), C18(H18a,
 H18b,H18c), C41(H41a,H41b,H41c), C40(H40a,H40b,H40c), C30(H30a,H30b,H30c),
 C31(H31a,H31b,H31c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C9(H9a,H9b,H9c),
  C10(H10a,H10b,H10c)
;
_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 0.73554(4) 0.25814(9) 0.53420(6) 0.0320(3) Uani 1 1 d . U . . .
Si1 Si 0.78713(9) 0.4374(2) 0.54868(13) 0.0286(6) Uani 1 1 d . . . . .
N4 N 0.8292(2) 0.4887(5) 0.4704(4) 0.0252(15) Uani 1 1 d . U . . .
N2 N 0.8069(2) 0.3154(6) 0.5912(4) 0.0288(16) Uani 1 1 d . . . . .
N5 N 0.8164(2) 0.5714(5) 0.5866(4) 0.0285(15) Uani 1 1 d . . . . .
N3 N 0.7185(2) 0.4213(6) 0.5285(4) 0.0314(16) Uani 1 1 d . . . . .
C43 C 0.8765(3) 0.6753(8) 0.4977(5) 0.0408(12) Uani 1 1 d . U . . .
N1 N 0.6261(3) 0.1678(8) 0.4486(5) 0.055(2) Uani 1 1 d . . . . .
C35 C 0.8546(3) 0.4426(8) 0.3977(5) 0.0418(11) Uani 1 1 d . U . . .
C2 C 0.8421(3) 0.5823(8) 0.5167(5) 0.0429(11) Uani 1 1 d . U . . .
C16 C 0.8341(3) 0.1309(8) 0.5829(5) 0.0427(12) Uani 1 1 d . U . . .
C12 C 0.9071(3) 0.2628(8) 0.6468(5) 0.0411(12) Uani 1 1 d . U . . .
C14 C 0.9297(3) 0.0689(8) 0.6311(5) 0.0426(14) Uani 1 1 d . U . . .
H14 H 0.9569 0.0111 0.6389 0.051 Uiso 1 1 calc R . . . .
C17 C 0.9248(3) 0.3766(8) 0.6802(5) 0.0424(12) Uani 1 1 d . U . . .
H17 H 0.9005 0.4312 0.6427 0.051 Uiso 1 1 calc R . . . .
C11 C 0.8508(3) 0.2385(8) 0.6060(5) 0.0410(11) Uani 1 1 d . U . . .
C13 C 0.9449(3) 0.1742(8) 0.6569(5) 0.0408(13) Uani 1 1 d . U . . .
H13 H 0.9831 0.1878 0.6829 0.049 Uiso 1 1 calc R . . . .
C48 C 0.9344(3) 0.6836(8) 0.5320(5) 0.0438(13) Uani 1 1 d . U . . .
H48 H 0.9526 0.6271 0.5689 0.053 Uiso 1 1 calc R . . . .
C20 C 0.7714(4) 0.1119(8) 0.5487(5) 0.0455(12) Uani 1 1 d . U . . .
C46 C 0.9393(3) 0.8570(8) 0.4605(5) 0.0438(14) Uani 1 1 d . U . . .
H46 H 0.9609 0.9189 0.4484 0.053 Uiso 1 1 calc R . . . .
C39 C 0.8045(3) 0.6554(8) 0.6498(5) 0.0452(11) Uani 1 1 d . U . . .
C44 C 0.8511(4) 0.7608(8) 0.4446(5) 0.0424(12) Uani 1 1 d . U . . .
H44 H 0.8119 0.7569 0.4209 0.051 Uiso 1 1 calc R . . . .
C15 C 0.8737(3) 0.0473(8) 0.5932(5) 0.0431(14) Uani 1 1 d . U . . .
H15 H 0.8628 -0.0254 0.5745 0.052 Uiso 1 1 calc R . . . .
C45 C 0.8822(3) 0.8509(8) 0.4260(5) 0.0425(14) Uani 1 1 d . U . . .
H45 H 0.8645 0.9083 0.3898 0.051 Uiso 1 1 calc R . . . .
C47 C 0.9648(4) 0.7726(8) 0.5126(5) 0.0449(14) Uani 1 1 d . U . . .
H47 H 1.0041 0.7764 0.5353 0.054 Uiso 1 1 calc R . . . .
C23 C 0.6683(4) 0.4801(9) 0.5191(5) 0.0463(11) Uani 1 1 d . U . . .
C36 C 0.8191(3) 0.3425(8) 0.3654(5) 0.0452(15) Uani 1 1 d . U . . .
H36A H 0.8207 0.2889 0.4125 0.068 Uiso 1 1 calc GR . . . .
H36B H 0.8339 0.3085 0.3174 0.068 Uiso 1 1 calc GR . . . .
H36C H 0.7799 0.3654 0.3453 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.8520(3) 0.5272(8) 0.3246(5) 0.0432(16) Uani 1 1 d . U . . .
H37A H 0.8130 0.5530 0.3069 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.8649 0.4927 0.2751 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.8765 0.5901 0.3450 0.065 Uiso 1 1 calc GR . . . .
C38 C 0.9156(3) 0.4069(8) 0.4307(5) 0.0422(16) Uani 1 1 d . U . . .
H38A H 0.9390 0.4723 0.4476 0.063 Uiso 1 1 calc GR . . . .
H38B H 0.9300 0.3672 0.3848 0.063 Uiso 1 1 calc GR . . . .
H38C H 0.9169 0.3583 0.4809 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.7626(4) 0.0420(8) 0.4659(5) 0.0482(16) Uani 1 1 d . U . . .
H22A H 0.7221 0.0346 0.4433 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.7792 -0.0315 0.4790 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.7810 0.0781 0.4224 0.072 Uiso 1 1 calc GR . . . .
C42 C 0.7805(4) 0.5864(8) 0.7178(5) 0.0489(16) Uani 1 1 d . U . . .
H42A H 0.7480 0.5433 0.6889 0.073 Uiso 1 1 calc GR . . . .
H42B H 0.7685 0.6359 0.7604 0.073 Uiso 1 1 calc GR . . . .
H42C H 0.8098 0.5361 0.7471 0.073 Uiso 1 1 calc GR . . . .
C28 C 0.6521(4) 0.5576(9) 0.4515(5) 0.0480(12) Uani 1 1 d . U . . .
C25 C 0.5799(4) 0.5234(9) 0.5675(6) 0.0513(13) Uani 1 1 d . U . . .
H25 H 0.5552 0.5129 0.6077 0.062 Uiso 1 1 calc R . . . .
C1 C 0.6696(4) 0.2032(9) 0.4812(6) 0.0487(11) Uani 1 1 d . U . . .
C19 C 0.9861(3) 0.4061(8) 0.6782(5) 0.0469(17) Uani 1 1 d . U . . .
H19A H 1.0111 0.3575 0.7178 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.9931 0.4832 0.6961 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.9935 0.3965 0.6193 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.6304(4) 0.4637(9) 0.5787(5) 0.0484(11) Uani 1 1 d . U . . .
C21 C 0.7459(4) 0.0561(8) 0.6191(5) 0.0489(16) Uani 1 1 d . U . . .
H21A H 0.7501 0.1045 0.6700 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.7655 -0.0139 0.6352 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.7057 0.0418 0.5978 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.5647(4) 0.5961(9) 0.5013(6) 0.0540(14) Uani 1 1 d . U . . .
H26 H 0.5298 0.6348 0.4951 0.065 Uiso 1 1 calc R . . . .
C29 C 0.6438(4) 0.3849(9) 0.6546(5) 0.0504(12) Uani 1 1 d . U . . .
H29 H 0.6819 0.3519 0.6543 0.060 Uiso 1 1 calc R . . . .
C18 C 0.9132(4) 0.3901(9) 0.7719(5) 0.0504(17) Uani 1 1 d . U . . .
H18A H 0.8736 0.3720 0.7728 0.076 Uiso 1 1 calc GR . . . .
H18B H 0.9207 0.4667 0.7909 0.076 Uiso 1 1 calc GR . . . .
H18C H 0.9379 0.3403 0.8110 0.076 Uiso 1 1 calc GR . . . .
C41 C 0.8573(4) 0.7147(8) 0.6919(5) 0.0501(17) Uani 1 1 d . U . . .
H41A H 0.8862 0.6605 0.7162 0.075 Uiso 1 1 calc GR . . . .
H41B H 0.8488 0.7624 0.7383 0.075 Uiso 1 1 calc GR . . . .
H41C H 0.8715 0.7599 0.6486 0.075 Uiso 1 1 calc GR . . . .
C40 C 0.7585(4) 0.7338(8) 0.6045(6) 0.0519(16) Uani 1 1 d . U . . .
H40A H 0.7725 0.7738 0.5584 0.078 Uiso 1 1 calc GR . . . .
H40B H 0.7487 0.7867 0.6467 0.078 Uiso 1 1 calc GR . . . .
H40C H 0.7249 0.6910 0.5795 0.078 Uiso 1 1 calc GR . . . .
C27 C 0.6010(4) 0.6131(9) 0.4430(6) 0.0522(13) Uani 1 1 d . U . . .
H27 H 0.5906 0.6636 0.3966 0.063 Uiso 1 1 calc R . . . .
C30 C 0.6014(4) 0.2919(9) 0.6492(6) 0.0585(18) Uani 1 1 d . U . . .
H30A H 0.5650 0.3212 0.6587 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.6150 0.2365 0.6936 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.5966 0.2576 0.5918 0.088 Uiso 1 1 calc GR . . . .
C32 C 0.6892(4) 0.5743(9) 0.3827(6) 0.0500(11) Uani 1 1 d . U . . .
H32 H 0.7292 0.5622 0.4119 0.060 Uiso 1 1 calc R . . . .
C3 C 0.5701(4) 0.1311(10) 0.4123(6) 0.0552(13) Uani 1 1 d . U . . .
C8 C 0.5610(4) 0.0198(10) 0.4216(6) 0.0594(14) Uani 1 1 d . U . . .
C31 C 0.6455(4) 0.4433(9) 0.7411(6) 0.0571(18) Uani 1 1 d . U . . .
H31A H 0.6680 0.5110 0.7425 0.086 Uiso 1 1 calc GR . . . .
H31B H 0.6626 0.3943 0.7883 0.086 Uiso 1 1 calc GR . . . .
H31C H 0.6069 0.4622 0.7481 0.086 Uiso 1 1 calc GR . . . .
C4 C 0.5333(4) 0.2134(10) 0.3729(6) 0.0589(14) Uani 1 1 d . U . . .
C33 C 0.6756(4) 0.4864(9) 0.3134(6) 0.0608(17) Uani 1 1 d . U . . .
H33A H 0.6804 0.4131 0.3403 0.091 Uiso 1 1 calc GR . . . .
H33B H 0.7011 0.4942 0.2717 0.091 Uiso 1 1 calc GR . . . .
H33C H 0.6364 0.4951 0.2836 0.091 Uiso 1 1 calc GR . . . .
C34 C 0.6861(4) 0.6901(9) 0.3439(6) 0.0605(18) Uani 1 1 d . U . . .
H34A H 0.6482 0.7029 0.3104 0.091 Uiso 1 1 calc GR . . . .
H34B H 0.7141 0.6969 0.3058 0.091 Uiso 1 1 calc GR . . . .
H34C H 0.6942 0.7448 0.3905 0.091 Uiso 1 1 calc GR . . . .
C9 C 0.5476(4) 0.3251(10) 0.3631(6) 0.0657(19) Uani 1 1 d . U . . .
H9A H 0.5566 0.3603 0.4201 0.099 Uiso 1 1 calc GR . . . .
H9B H 0.5157 0.3635 0.3277 0.099 Uiso 1 1 calc GR . . . .
H9C H 0.5806 0.3293 0.3345 0.099 Uiso 1 1 calc GR . . . .
C10 C 0.6014(5) -0.0631(10) 0.4633(7) 0.076(2) Uani 1 1 d . U . . .
H10A H 0.6320 -0.0714 0.4301 0.113 Uiso 1 1 calc GR . . . .
H10B H 0.5820 -0.1341 0.4652 0.113 Uiso 1 1 calc GR . . . .
H10C H 0.6172 -0.0393 0.5223 0.113 Uiso 1 1 calc GR . . . .
C7 C 0.5039(4) -0.0198(11) 0.3865(6) 0.0707(17) Uani 1 1 d . U . . .
H7 H 0.4921 -0.0945 0.3885 0.085 Uiso 1 1 calc R . . . .
C5 C 0.4772(4) 0.1749(10) 0.3365(6) 0.0664(15) Uani 1 1 d . U . . .
H5 H 0.4486 0.2218 0.3062 0.080 Uiso 1 1 calc R . . . .
C6 C 0.4691(4) 0.0664(11) 0.3496(7) 0.0680(16) Uani 1 1 d . U . . .
H6 H 0.4312 0.0435 0.3292 0.082 Uiso 1 1 calc R . . . .


_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 N2 1.916(6) . ?
Ni1 N3 2.015(7) . ?
Ni1 C20 1.964(10) . ?
Ni1 C1 1.782(9) . ?
Si1 N4 1.835(6) . ?
Si1 N2 1.654(7) . ?
Si1 N5 1.824(7) . ?
Si1 N3 1.635(6) . ?
N4 C35 1.497(10) . ?
N4 C2 1.351(11) . ?
N2 C11 1.395(10) . ?
N5 C2 1.359(9) . ?
N5 C39 1.483(10) . ?
N3 C23 1.387(10) . ?
C43 C2 1.458(12) . ?
C43 C48 1.404(11) . ?
C43 C44 1.398(12) . ?
N1 C1 1.160(10) . ?
N1 C3 1.435(11) . ?
C35 C36 1.516(12) . ?
C35 C37 1.532(12) . ?
C35 C38 1.526(11) . ?
C16 C11 1.391(12) . ?
C16 C20 1.522(11) . ?
C16 C15 1.378(12) . ?
C12 C17 1.508(12) . ?
C12 C11 1.421(11) . ?
C12 C13 1.395(12) . ?
C14 C13 1.367(12) . ?
C14 C15 1.395(11) . ?
C17 C19 1.521(11) . ?
C17 C18 1.524(11) . ?
C48 C47 1.366(12) . ?
C20 C22 1.534(12) . ?
C20 C21 1.517(11) . ?
C46 C45 1.384(11) . ?
C46 C47 1.380(12) . ?
C39 C42 1.548(12) . ?
C39 C41 1.505(12) . ?
C39 C40 1.531(12) . ?
C44 C45 1.383(12) . ?
C23 C28 1.417(13) . ?
C23 C24 1.433(11) . ?
C28 C27 1.385(12) . ?
C28 C32 1.533(12) . ?
C25 C24 1.397(12) . ?
C25 C26 1.361(13) . ?
C24 C29 1.515(13) . ?
C26 C27 1.389(12) . ?
C29 C30 1.510(13) . ?
C29 C31 1.526(12) . ?
C32 C33 1.515(13) . ?
C32 C34 1.524(13) . ?
C3 C8 1.377(14) . ?
C3 C4 1.400(14) . ?
C8 C10 1.465(14) . ?
C8 C7 1.465(13) . ?
C4 C9 1.411(14) . ?
C4 C5 1.445(13) . ?
C7 C6 1.397(15) . ?
C5 C6 1.349(15) . ?

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
N2 Ni1 N3 79.9(3) . . ?
N2 Ni1 C20 86.2(3) . . ?
C20 Ni1 N3 165.8(3) . . ?
C1 Ni1 N2 179.3(4) . . ?
C1 Ni1 N3 100.9(4) . . ?
C1 Ni1 C20 93.1(4) . . ?
N2 Si1 N4 114.8(3) . . ?
N2 Si1 N5 126.6(3) . . ?
N5 Si1 N4 72.0(3) . . ?
N3 Si1 N4 124.7(3) . . ?
N3 Si1 N2 100.3(3) . . ?
N3 Si1 N5 119.1(3) . . ?
C35 N4 Si1 137.3(6) . . ?
C2 N4 Si1 91.4(5) . . ?
C2 N4 C35 129.6(7) . . ?
Si1 N2 Ni1 88.1(3) . . ?
C11 N2 Ni1 115.1(6) . . ?
C11 N2 Si1 144.7(6) . . ?
C2 N5 Si1 91.6(5) . . ?
C2 N5 C39 130.1(7) . . ?
C39 N5 Si1 135.9(5) . . ?
Si1 N3 Ni1 85.3(3) . . ?
C23 N3 Ni1 132.4(6) . . ?
C23 N3 Si1 142.0(7) . . ?
C48 C43 C2 122.4(8) . . ?
C44 C43 C2 119.4(8) . . ?
C44 C43 C48 118.2(9) . . ?
C1 N1 C3 175.1(10) . . ?
N4 C35 C36 105.7(6) . . ?
N4 C35 C37 110.8(7) . . ?
N4 C35 C38 110.2(6) . . ?
C36 C35 C37 109.8(7) . . ?
C36 C35 C38 109.6(8) . . ?
C38 C35 C37 110.5(7) . . ?
N4 C2 N5 105.0(7) . . ?
N4 C2 C43 128.3(7) . . ?
N5 C2 C43 126.7(8) . . ?
C11 C16 C20 117.0(8) . . ?
C15 C16 C11 119.6(8) . . ?
C15 C16 C20 123.3(9) . . ?
C11 C12 C17 122.2(8) . . ?
C13 C12 C17 121.6(8) . . ?
C13 C12 C11 116.1(9) . . ?
C13 C14 C15 119.1(9) . . ?
C12 C17 C19 114.9(7) . . ?
C12 C17 C18 109.8(7) . . ?
C19 C17 C18 109.7(7) . . ?
N2 C11 C12 124.6(9) . . ?
C16 C11 N2 114.0(7) . . ?
C16 C11 C12 121.2(9) . . ?
C14 C13 C12 123.3(8) . . ?
C47 C48 C43 120.3(9) . . ?
C16 C20 Ni1 106.9(7) . . ?
C16 C20 C22 111.1(7) . . ?
C22 C20 Ni1 114.1(6) . . ?
C21 C20 Ni1 104.9(6) . . ?
C21 C20 C16 108.3(7) . . ?
C21 C20 C22 111.2(8) . . ?
C47 C46 C45 119.7(9) . . ?
N5 C39 C42 103.5(7) . . ?
N5 C39 C41 111.8(7) . . ?
N5 C39 C40 108.9(7) . . ?
C41 C39 C42 110.1(7) . . ?
C41 C39 C40 113.0(8) . . ?
C40 C39 C42 109.1(7) . . ?
C45 C44 C43 120.9(8) . . ?
C16 C15 C14 120.4(9) . . ?
C44 C45 C46 119.8(9) . . ?
C48 C47 C46 121.1(8) . . ?
N3 C23 C28 122.4(7) . . ?
N3 C23 C24 120.2(8) . . ?
C28 C23 C24 117.4(8) . . ?
C23 C28 C32 119.9(8) . . ?
C27 C28 C23 120.8(8) . . ?
C27 C28 C32 119.1(8) . . ?
C26 C25 C24 122.6(9) . . ?
N1 C1 Ni1 178.3(8) . . ?
C23 C24 C29 122.1(8) . . ?
C25 C24 C23 119.1(9) . . ?
C25 C24 C29 118.7(8) . . ?
C25 C26 C27 119.0(9) . . ?
C24 C29 C31 112.1(8) . . ?
C30 C29 C24 112.3(8) . . ?
C30 C29 C31 107.8(7) . . ?
C28 C27 C26 121.1(9) . . ?
C33 C32 C28 109.6(8) . . ?
C33 C32 C34 111.7(8) . . ?
C34 C32 C28 114.3(8) . . ?
C8 C3 N1 114.6(9) . . ?
C8 C3 C4 130.0(10) . . ?
C4 C3 N1 115.4(10) . . ?
C3 C8 C10 127.7(10) . . ?
C3 C8 C7 115.8(10) . . ?
C10 C8 C7 116.4(11) . . ?
C3 C4 C9 125.6(9) . . ?
C3 C4 C5 114.7(11) . . ?
C9 C4 C5 119.6(10) . . ?
C6 C7 C8 111.3(11) . . ?
C6 C5 C4 113.8(11) . . ?
C5 C6 C7 134.2(11) . . ?

_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_hcp210607
_database_code_depnum_ccdc_archive 'CCDC 2108055'
loop_
_audit_author_name
_audit_author_address
'Chaopeng Hu'
;nankai uninversity
China
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H57 Li N4 Ni O Si'
_chemical_formula_sum            'C40 H57 Li N4 Ni O Si'
_chemical_formula_weight         703.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.4166(3)
_cell_length_b                   12.1080(5)
_cell_length_c                   16.0882(6)
_cell_angle_alpha                73.179(3)
_cell_angle_beta                 73.148(3)
_cell_angle_gamma                67.295(3)
_cell_volume                     1923.38(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13888
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      32.4780
_cell_measurement_theta_min      1.9000
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.910
_diffrn_reflns_theta_min         1.861
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0571259000
_diffrn_orient_matrix_UB_12      -0.0347183000
_diffrn_orient_matrix_UB_13      -0.0073512000
_diffrn_orient_matrix_UB_21      0.0179718000
_diffrn_orient_matrix_UB_22      -0.0189559000
_diffrn_orient_matrix_UB_23      0.0243133000
_diffrn_orient_matrix_UB_31      -0.0268816000
_diffrn_orient_matrix_UB_32      0.0254322000
_diffrn_orient_matrix_UB_33      0.0201350000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8285
_reflns_number_total             12891
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         12891
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.011
_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)+(0.0951P)²+1.4793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2131
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C40A-C37A = C37A-C39A
 1.54 with sigma of 0.02
 C40-C37 = C37-C39
 1.54 with sigma of 0.02
 C39-C37 = C37-C38
 1.54 with sigma of 0.02
 C38-C37 = C37-C40
 1.54 with sigma of 0.02
 C39A-C37A = C37A-C38
 1.54 with sigma of 0.02
 C38-C37A = C37A-C40A
 1.54 with sigma of 0.02
 C40-C39
 2.515 with sigma of 0.04
 C38-C40A
 2.515 with sigma of 0.04
 C38-C40
 2.515 with sigma of 0.04
 C39-C38
 2.515 with sigma of 0.04
 C39A-C38
 2.515 with sigma of 0.04
 C40A-C39A
 2.515 with sigma of 0.04
 N4-C37A \\sim N4-C37
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N4, C37, C38, C40, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C37A, C38, C39A, C40A, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C36, C32, C33, C35, C31, C34, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C33A, C31A, C36A, C34A, C32A, C35A, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C37A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(C37)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=1-FVAR(2)
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5A(H5A), C6(H6), C16(H16), C17(H17), C18(H18), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A)
5.c Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C35,C36), C31A(C32A,C33A,C34A,C35A,C36A)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C38(H38A,H38B,H38C), C38(H38D,H38E,H38F), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C40A(H40D,H40E,H40F), C39A(H39D,H39E,H39F)
;
_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 0.54377(4) 0.68072(3) 0.71317(3) 0.03532(12) Uani 1 1 d . . . A 1
Si1 Si 0.67000(6) 0.76995(6) 0.76109(5) 0.02450(15) Uani 1 1 d . . . . .
O1 O 0.3038(3) 0.7647(3) 0.6547(2) 0.0665(8) Uani 1 1 d . . . A 1
N1 N 0.7112(2) 0.6331(2) 0.73775(17) 0.0315(5) Uani 1 1 d . . . . .
N2 N 0.5109(2) 0.8064(2) 0.78153(15) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.7581(2) 0.87076(19) 0.68603(14) 0.0243(4) Uani 1 1 d . . . . .
N4 N 0.7439(2) 0.8134(2) 0.82613(15) 0.0342(5) Uani 1 1 d D . . . .
C1 C 0.3984(3) 0.7289(3) 0.6794(2) 0.0451(7) Uani 1 1 d . . . A 1
C2 C 0.8094(3) 0.5503(3) 0.6905(2) 0.0414(7) Uani 1 1 d . . . . .
C3 C 0.7680(4) 0.5066(3) 0.6371(3) 0.0609(11) Uani 1 1 d . . . . .
C4 C 0.8581(5) 0.4236(5) 0.5860(5) 0.104(2) Uani 1 1 d . . . . .
H4 H 0.831434 0.395221 0.549205 0.125 Uiso 1 1 calc R U . . .
C5A C 0.9875(5) 0.3836(6) 0.5902(6) 0.130(3) Uani 1 1 d . . . . .
H5A H 1.047552 0.328037 0.555990 0.156 Uiso 1 1 calc R U . . .
C6 C 1.0285(4) 0.4244(4) 0.6438(4) 0.0814(16) Uani 1 1 d . . . . .
H6 H 1.116208 0.396556 0.645226 0.098 Uiso 1 1 calc R U . . .
C7 C 0.9419(3) 0.5064(3) 0.6960(3) 0.0487(9) Uani 1 1 d . . . . .
C8 C 0.6229(4) 0.5464(3) 0.6434(3) 0.0568(10) Uani 1 1 d . . . . .
H8 H 0.582280 0.617691 0.671508 0.068 Uiso 1 1 calc R U . A 2
C9 C 0.5928(6) 0.5868(6) 0.5500(4) 0.103(2) Uani 1 1 d . . . . .
H9A H 0.641014 0.522047 0.517856 0.155 Uiso 1 1 calc R U . . .
H9B H 0.616923 0.658073 0.519305 0.155 Uiso 1 1 calc R U . . .
H9C H 0.501761 0.605611 0.554413 0.155 Uiso 1 1 calc R U . . .
C10 C 0.5695(4) 0.4447(4) 0.7034(5) 0.095(2) Uani 1 1 d . . . . .
H10A H 0.478405 0.469444 0.704879 0.143 Uiso 1 1 calc R U . . .
H10B H 0.583182 0.430268 0.762278 0.143 Uiso 1 1 calc R U . . .
H10C H 0.613697 0.371108 0.680388 0.143 Uiso 1 1 calc R U . . .
C11 C 0.9857(3) 0.5405(3) 0.7623(3) 0.0464(8) Uani 1 1 d . . . . .
H11 H 0.928754 0.623119 0.769747 0.056 Uiso 1 1 calc R U . . .
C12 C 1.1248(3) 0.5418(4) 0.7346(4) 0.0648(12) Uani 1 1 d . . . . .
H12A H 1.183528 0.460499 0.731458 0.097 Uiso 1 1 calc R U . . .
H12B H 1.142456 0.571407 0.777421 0.097 Uiso 1 1 calc R U . . .
H12C H 1.135979 0.594495 0.677563 0.097 Uiso 1 1 calc R U . . .
C13 C 0.9661(5) 0.4547(4) 0.8514(4) 0.0856(16) Uani 1 1 d . . . . .
H13A H 0.875081 0.473048 0.876327 0.128 Uiso 1 1 calc R U . . .
H13B H 1.008298 0.465137 0.890856 0.128 Uiso 1 1 calc R U . . .
H13C H 1.002581 0.371678 0.843288 0.128 Uiso 1 1 calc R U . . .
C14 C 0.3992(3) 0.8779(3) 0.82985(19) 0.0349(6) Uani 1 1 d . . . . .
C15 C 0.3599(3) 1.0065(3) 0.8084(2) 0.0420(8) Uani 1 1 d . . . . .
C16 C 0.2451(3) 1.0730(4) 0.8578(4) 0.0742(15) Uani 1 1 d . . . . .
H16 H 0.219449 1.157938 0.843903 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1692(4) 1.0184(6) 0.9257(4) 0.101(2) Uani 1 1 d . . . . .
H17 H 0.092821 1.065291 0.957014 0.121 Uiso 1 1 calc R U . . .
C18 C 0.2064(4) 0.8957(6) 0.9469(3) 0.0804(17) Uani 1 1 d . . . . .
H18 H 0.153947 0.858881 0.992998 0.096 Uiso 1 1 calc R U . . .
C19 C 0.3213(3) 0.8209(4) 0.9020(2) 0.0520(9) Uani 1 1 d . . . . .
C20 C 0.4347(3) 1.0710(3) 0.7299(3) 0.0460(8) Uani 1 1 d . . . . .
H20 H 0.525982 1.019109 0.723151 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3895(4) 1.0836(4) 0.6455(3) 0.0638(11) Uani 1 1 d . . . . .
H21A H 0.397910 1.004283 0.639155 0.096 Uiso 1 1 calc R U . . .
H21B H 0.441979 1.119268 0.594924 0.096 Uiso 1 1 calc R U . . .
H21C H 0.300487 1.134969 0.649762 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4279(5) 1.1962(3) 0.7393(4) 0.0758(15) Uani 1 1 d . . . . .
H22A H 0.341736 1.252766 0.737657 0.114 Uiso 1 1 calc R U . . .
H22B H 0.488330 1.225800 0.691438 0.114 Uiso 1 1 calc R U . . .
H22C H 0.449217 1.188173 0.794741 0.114 Uiso 1 1 calc R U . . .
C23 C 0.3566(4) 0.6854(5) 0.9305(3) 0.0638(11) Uani 1 1 d . . . . .
H23 H 0.444417 0.648821 0.898187 0.077 Uiso 1 1 calc R U . . .
C24 C 0.2635(5) 0.6397(5) 0.9057(3) 0.0756(13) Uani 1 1 d . . . . .
H24A H 0.292526 0.552018 0.919051 0.113 Uiso 1 1 calc R U . . .
H24B H 0.263185 0.668488 0.843502 0.113 Uiso 1 1 calc R U . . .
H24C H 0.177437 0.670556 0.939169 0.113 Uiso 1 1 calc R U . . .
C25 C 0.3566(5) 0.6407(7) 1.0297(3) 0.106(2) Uani 1 1 d . . . . .
H25A H 0.272739 0.679101 1.062968 0.159 Uiso 1 1 calc R U . . .
H25B H 0.420912 0.661341 1.043679 0.159 Uiso 1 1 calc R U . . .
H25C H 0.376090 0.553650 1.044857 0.159 Uiso 1 1 calc R U . . .
C26 C 0.8053(3) 0.9043(3) 0.58941(18) 0.0370(6) Uani 1 1 d . . . . .
C27 C 0.7301(4) 0.8661(4) 0.5458(2) 0.0484(8) Uani 1 1 d . . . . .
H27A H 0.760238 0.881864 0.482651 0.073 Uiso 1 1 calc R U . . .
H27B H 0.639526 0.911835 0.559908 0.073 Uiso 1 1 calc R U . . .
H27C H 0.742706 0.780449 0.567013 0.073 Uiso 1 1 calc R U . . .
C28 C 0.9494(4) 0.8337(4) 0.5658(2) 0.0561(10) Uani 1 1 d . . . . .
H28A H 0.963477 0.747693 0.586665 0.084 Uiso 1 1 calc R U . . .
H28B H 0.996878 0.858485 0.593294 0.084 Uiso 1 1 calc R U . . .
H28C H 0.978549 0.850261 0.502646 0.084 Uiso 1 1 calc R U . . .
C29 C 0.7762(5) 1.0430(4) 0.5602(3) 0.0683(13) Uani 1 1 d . . . . .
H29A H 0.802146 1.063760 0.496941 0.102 Uiso 1 1 calc R U . . .
H29B H 0.823285 1.068086 0.587825 0.102 Uiso 1 1 calc R U . . .
H29C H 0.684954 1.083849 0.577588 0.102 Uiso 1 1 calc R U . . .
C30 C 0.7925(2) 0.8829(2) 0.75448(18) 0.0272(5) Uani 1 1 d . . . . .
C31 C 0.8717(6) 0.9687(6) 0.7422(6) 0.0273(13) Uani 0.57(2) 1 d G . P B 1
C32 C 1.0037(6) 0.9174(5) 0.7419(7) 0.0353(15) Uani 0.57(2) 1 d G . P B 1
H32 H 1.044276 0.833520 0.746570 0.042 Uiso 0.57(2) 1 calc R U P B 1
C33 C 1.0752(5) 0.9915(6) 0.7346(7) 0.043(2) Uani 0.57(2) 1 d G . P B 1
H33 H 1.163492 0.957202 0.734385 0.051 Uiso 0.57(2) 1 calc R U P B 1
C34 C 1.0146(6) 1.1169(6) 0.7276(10) 0.047(2) Uani 0.57(2) 1 d G . P B 1
H34 H 1.062365 1.166506 0.722734 0.057 Uiso 0.57(2) 1 calc R U P B 1
C35 C 0.8826(6) 1.1682(6) 0.7279(10) 0.048(3) Uani 0.57(2) 1 d G . P B 1
H35 H 0.842020 1.252129 0.723269 0.058 Uiso 0.57(2) 1 calc R U P B 1
C36 C 0.8111(5) 1.0941(6) 0.7352(8) 0.0387(19) Uani 0.57(2) 1 d G . P B 1
H36 H 0.722802 1.128448 0.735455 0.046 Uiso 0.57(2) 1 calc R U P B 1
C37 C 0.7303(6) 0.8304(7) 0.9180(4) 0.0324(12) Uani 0.516(13) 1 d D . P C 1
C38 C 0.8630(3) 0.7639(4) 0.9456(2) 0.0505(8) Uani 1 1 d D . . . .
H38A H 0.899555 0.684231 0.931204 0.076 Uiso 0.516(13) 1 calc R U P C 1
H38B H 0.851712 0.755954 1.008352 0.076 Uiso 0.516(13) 1 calc R U P C 1
H38C H 0.920170 0.810197 0.914572 0.076 Uiso 0.516(13) 1 calc R U P C 1
H38D H 0.930115 0.704837 0.913879 0.076 Uiso 0.484(13) 1 calc R U P C 2
H38E H 0.859607 0.734109 1.008168 0.076 Uiso 0.484(13) 1 calc R U P C 2
H38F H 0.881049 0.839468 0.927961 0.076 Uiso 0.484(13) 1 calc R U P C 2
C39 C 0.6669(7) 0.9612(7) 0.9334(5) 0.0412(17) Uani 0.516(13) 1 d D . P C 1
H39A H 0.722498 1.008215 0.899723 0.062 Uiso 0.516(13) 1 calc R U P C 1
H39B H 0.653261 0.960479 0.995320 0.062 Uiso 0.516(13) 1 calc R U P C 1
H39C H 0.585164 0.997093 0.914955 0.062 Uiso 0.516(13) 1 calc R U P C 1
C40 C 0.6446(9) 0.7531(11) 0.9724(4) 0.051(2) Uani 0.516(13) 1 d D . P C 1
H40A H 0.559340 0.792182 0.959360 0.077 Uiso 0.516(13) 1 calc R U P C 1
H40B H 0.639423 0.744969 1.034409 0.077 Uiso 0.516(13) 1 calc R U P C 1
H40C H 0.681314 0.673647 0.957600 0.077 Uiso 0.516(13) 1 calc R U P C 1
Li1 Li 0.5444(5) 0.6247(5) 0.7991(4) 0.0530(18) Uani 1 1 d . . . D 2
C37A C 0.7318(6) 0.7852(7) 0.9247(4) 0.0319(12) Uani 0.484(13) 1 d D . P C 2
C40A C 0.6782(9) 0.6795(9) 0.9676(5) 0.049(2) Uani 0.484(13) 1 d D . P C 2
H40D H 0.594126 0.701483 0.954726 0.074 Uiso 0.484(13) 1 calc R U P C 2
H40E H 0.671331 0.662262 1.030598 0.074 Uiso 0.484(13) 1 calc R U P C 2
H40F H 0.735646 0.608230 0.944321 0.074 Uiso 0.484(13) 1 calc R U P C 2
C39A C 0.6347(7) 0.9015(8) 0.9547(5) 0.041(2) Uani 0.484(13) 1 d D . P C 2
H39D H 0.667968 0.968032 0.927114 0.061 Uiso 0.484(13) 1 calc R U P C 2
H39E H 0.620817 0.889878 1.017949 0.061 Uiso 0.484(13) 1 calc R U P C 2
H39F H 0.554022 0.919922 0.937876 0.061 Uiso 0.484(13) 1 calc R U P C 2
C31A C 0.8595(8) 0.9520(6) 0.7639(8) 0.0263(17) Uani 0.43(2) 1 d G . P B 2
C32A C 0.9923(8) 0.9063(5) 0.7606(8) 0.034(2) Uani 0.43(2) 1 d G . P B 2
H32A H 1.038942 0.825923 0.754590 0.041 Uiso 0.43(2) 1 calc R U P B 2
C33A C 1.0556(7) 0.9809(6) 0.7662(9) 0.038(2) Uani 0.43(2) 1 d G . P B 2
H33A H 1.144481 0.950353 0.763956 0.045 Uiso 0.43(2) 1 calc R U P B 2
C34A C 0.9859(9) 1.1011(6) 0.7752(11) 0.041(3) Uani 0.43(2) 1 d G . P B 2
H34A H 1.028250 1.150935 0.778915 0.050 Uiso 0.43(2) 1 calc R U P B 2
C35A C 0.8531(9) 1.1467(6) 0.7785(11) 0.040(3) Uani 0.43(2) 1 d G . P B 2
H35A H 0.806480 1.227089 0.784508 0.048 Uiso 0.43(2) 1 calc R U P B 2
C36A C 0.7898(8) 1.0721(7) 0.7729(8) 0.030(2) Uani 0.43(2) 1 d G . P B 2
H36A H 0.700938 1.102660 0.775141 0.036 Uiso 0.43(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Si1 2.4834(8) . ?
Ni1 N1 1.897(2) . ?
Ni1 N2 1.989(2) . ?
Ni1 C1 1.726(3) . ?
Ni1 C8 2.014(4) . ?
Si1 N1 1.662(2) . ?
Si1 N2 1.649(2) . ?
Si1 N3 1.830(2) . ?
Si1 N4 1.805(2) . ?
Si1 C30 2.268(3) . ?
Si1 Li1 2.519(5) . ?
O1 C1 1.140(4) . ?
N1 C2 1.386(4) . ?
N1 Li1 1.901(5) . ?
N2 C14 1.394(3) . ?
N2 Li1 2.031(7) . ?
N3 C26 1.480(3) . ?
N3 C30 1.333(3) . ?
N4 C30 1.332(4) . ?
N4 C37 1.507(7) . ?
N4 C37A 1.499(7) . ?
C2 C3 1.392(5) . ?
C2 C7 1.416(4) . ?
C3 C4 1.390(6) . ?
C3 C8 1.517(5) . ?
C4 H4 0.9300 . ?
C4 C5A 1.380(7) . ?
C5A H5A 0.9300 . ?
C5A C6 1.367(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(5) . ?
C7 C11 1.511(5) . ?
C8 H8 0.9800 . ?
C8 C9 1.536(7) . ?
C8 C10 1.539(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.526(5) . ?
C11 C13 1.522(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.408(5) . ?
C14 C19 1.423(5) . ?
C15 C16 1.397(5) . ?
C15 C20 1.501(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.344(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.405(5) . ?
C19 C23 1.493(6) . ?
C20 H20 0.9800 . ?
C20 C21 1.536(5) . ?
C20 C22 1.536(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C24 1.556(6) . ?
C23 C25 1.530(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.513(4) . ?
C26 C28 1.523(5) . ?
C26 C29 1.534(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.562(6) . ?
C30 C31A 1.393(6) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.543(7) . ?
C37 C39 1.527(8) . ?
C37 C40 1.528(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
C38 C37A 1.538(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C37A C40A 1.529(8) . ?
C37A C39A 1.524(8) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9300 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C36A H36A 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
N1 Ni1 Si1 41.99(7) . . ?
N1 Ni1 N2 80.76(9) . . ?
N1 Ni1 C8 85.48(13) . . ?
N2 Ni1 Si1 41.45(6) . . ?
N2 Ni1 C8 165.88(12) . . ?
C1 Ni1 Si1 137.98(11) . . ?
C1 Ni1 N1 174.05(14) . . ?
C1 Ni1 N2 101.26(13) . . ?
C1 Ni1 C8 92.12(15) . . ?
C8 Ni1 Si1 124.46(10) . . ?
N1 Si1 Ni1 49.76(8) . . ?
N1 Si1 N3 116.24(11) . . ?
N1 Si1 N4 127.35(12) . . ?
N1 Si1 C30 131.13(11) . . ?
N1 Si1 Li1 49.01(18) . . ?
N2 Si1 Ni1 52.99(8) . . ?
N2 Si1 N1 99.04(11) . . ?
N2 Si1 N3 123.72(11) . . ?
N2 Si1 N4 119.54(11) . . ?
N2 Si1 C30 129.61(11) . . ?
N2 Si1 Li1 53.51(16) . . ?
N3 Si1 Ni1 124.14(7) . . ?
N3 Si1 C30 36.00(9) . . ?
N3 Si1 Li1 154.97(17) . . ?
N4 Si1 Ni1 163.90(9) . . ?
N4 Si1 N3 71.93(10) . . ?
N4 Si1 C30 35.94(10) . . ?
N4 Si1 Li1 132.73(17) . . ?
C30 Si1 Ni1 160.08(8) . . ?
C30 Si1 Li1 168.40(15) . . ?
Si1 N1 Ni1 88.25(10) . . ?
Si1 N1 Li1 89.7(2) . . ?
C2 N1 Ni1 116.0(2) . . ?
C2 N1 Si1 142.3(2) . . ?
C2 N1 Li1 127.8(3) . . ?
Si1 N2 Ni1 85.55(10) . . ?
Si1 N2 Li1 85.72(17) . . ?
C14 N2 Ni1 133.32(18) . . ?
C14 N2 Si1 140.80(19) . . ?
C14 N2 Li1 119.7(3) . . ?
C26 N3 Si1 137.39(17) . . ?
C30 N3 Si1 90.19(16) . . ?
C30 N3 C26 130.8(2) . . ?
C30 N4 Si1 91.36(16) . . ?
C30 N4 C37 121.3(4) . . ?
C30 N4 C37A 139.1(4) . . ?
C37 N4 Si1 142.6(3) . . ?
C37A N4 Si1 129.2(4) . . ?
O1 C1 Ni1 177.1(3) . . ?
N1 C2 C3 114.5(3) . . ?
N1 C2 C7 125.3(3) . . ?
C3 C2 C7 120.2(3) . . ?
C2 C3 C8 116.9(3) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 C8 123.3(4) . . ?
C3 C4 H4 120.2 . . ?
C5A C4 C3 119.7(4) . . ?
C5A C4 H4 120.2 . . ?
C4 C5A H5A 119.5 . . ?
C6 C5A C4 121.0(4) . . ?
C6 C5A H5A 119.5 . . ?
C5A C6 H6 119.4 . . ?
C5A C6 C7 121.1(4) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C11 120.8(3) . . ?
C6 C7 C2 118.3(4) . . ?
C6 C7 C11 120.7(3) . . ?
C3 C8 Ni1 105.7(2) . . ?
C3 C8 H8 107.6 . . ?
C3 C8 C9 109.9(4) . . ?
C3 C8 C10 110.2(3) . . ?
C9 C8 Ni1 113.5(3) . . ?
C9 C8 H8 107.6 . . ?
C9 C8 C10 113.8(4) . . ?
C10 C8 Ni1 103.4(3) . . ?
C10 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 107.5 . . ?
C7 C11 C12 114.6(3) . . ?
C7 C11 C13 108.9(3) . . ?
C12 C11 H11 107.5 . . ?
C13 C11 H11 107.5 . . ?
C13 C11 C12 110.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 121.5(3) . . ?
N2 C14 C19 119.9(3) . . ?
C15 C14 C19 118.7(3) . . ?
C14 C15 C20 120.7(3) . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 C20 120.4(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.5(4) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.6(4) . . ?
C19 C18 H18 118.7 . . ?
C14 C19 C23 122.4(3) . . ?
C18 C19 C14 118.4(4) . . ?
C18 C19 C23 119.2(4) . . ?
C15 C20 H20 107.4 . . ?
C15 C20 C21 109.7(3) . . ?
C15 C20 C22 114.3(3) . . ?
C21 C20 H20 107.4 . . ?
C21 C20 C22 110.4(3) . . ?
C22 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 107.8 . . ?
C19 C23 C24 110.4(3) . . ?
C19 C23 C25 113.0(5) . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C25 C23 C24 109.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 105.9(2) . . ?
N3 C26 C28 109.4(2) . . ?
N3 C26 C29 110.5(3) . . ?
C27 C26 C28 109.7(3) . . ?
C27 C26 C29 108.9(3) . . ?
C28 C26 C29 112.2(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 Si1 53.81(13) . . ?
N3 C30 C31 121.5(4) . . ?
N3 C30 C31A 134.2(5) . . ?
N4 C30 Si1 52.70(13) . . ?
N4 C30 N3 106.5(2) . . ?
N4 C30 C31 132.0(4) . . ?
N4 C30 C31A 119.3(5) . . ?
C31 C30 Si1 174.7(4) . . ?
C31A C30 Si1 171.4(5) . . ?
C32 C31 C30 119.0(4) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 C30 120.9(4) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
N4 C37 C38 108.5(4) . . ?
N4 C37 C39 116.4(5) . . ?
N4 C37 C40 100.6(5) . . ?
C39 C37 C38 113.7(5) . . ?
C39 C37 C40 110.4(6) . . ?
C40 C37 C38 106.0(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C37A C38 H38D 109.5 . . ?
C37A C38 H38E 109.5 . . ?
C37A C38 H38F 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 Li1 Si1 41.30(13) . . ?
N1 Li1 N2 79.6(2) . . ?
N2 Li1 Si1 40.76(12) . . ?
N4 C37A C38 109.1(5) . . ?
N4 C37A C40A 110.4(5) . . ?
N4 C37A C39A 104.7(5) . . ?
C40A C37A C38 114.3(6) . . ?
C39A C37A C38 108.3(5) . . ?
C39A C37A C40A 109.6(6) . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C32A C31A C30 122.3(5) . . ?
C32A C31A C36A 120.0 . . ?
C36A C31A C30 117.7(5) . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 Si1 N1 C2 132.6(4) . . . . ?
Ni1 Si1 N2 C14 173.5(4) . . . . ?
Ni1 Si1 N3 C26 -16.4(3) . . . . ?
Ni1 Si1 N3 C30 177.72(12) . . . . ?
Ni1 Si1 N4 C30 -175.7(2) . . . . ?
Ni1 Si1 N4 C37 -23.1(7) . . . . ?
Ni1 N1 C2 C3 -5.1(4) . . . . ?
Ni1 N1 C2 C7 177.4(3) . . . . ?
Ni1 N2 C14 C15 -121.3(3) . . . . ?
Ni1 N2 C14 C19 57.9(4) . . . . ?
Si1 Ni1 N1 C2 -150.0(3) . . . . ?
Si1 N1 C2 C3 -130.2(3) . . . . ?
Si1 N1 C2 C7 52.3(6) . . . . ?
Si1 N2 C14 C15 67.7(4) . . . . ?
Si1 N2 C14 C19 -113.1(3) . . . . ?
Si1 N3 C26 C27 18.2(4) . . . . ?
Si1 N3 C26 C28 -100.0(3) . . . . ?
Si1 N3 C26 C29 135.9(3) . . . . ?
Si1 N3 C30 N4 1.7(2) . . . . ?
Si1 N3 C30 C31 -176.9(3) . . . . ?
Si1 N3 C30 C31A -175.8(5) . . . . ?
Si1 N4 C30 N3 -1.7(2) . . . . ?
Si1 N4 C30 C31 176.7(4) . . . . ?
Si1 N4 C30 C31A 176.2(4) . . . . ?
Si1 N4 C37 C38 131.2(4) . . . . ?
Si1 N4 C37 C39 -99.0(6) . . . . ?
Si1 N4 C37 C40 20.2(7) . . . . ?
Si1 N4 C37A C38 143.6(3) . . . . ?
Si1 N4 C37A C40A 17.1(7) . . . . ?
Si1 N4 C37A C39A -100.7(5) . . . . ?
N1 Si1 N2 Ni1 -20.13(12) . . . . ?
N1 Si1 N2 C14 153.3(3) . . . . ?
N1 Si1 N2 Li1 19.3(2) . . . . ?
N1 Si1 N3 C26 41.2(3) . . . . ?
N1 Si1 N3 C30 -124.68(16) . . . . ?
N1 Si1 N4 C30 110.92(19) . . . . ?
N1 Si1 N4 C37 -96.5(6) . . . . ?
N1 Si1 N4 C37A -75.2(4) . . . . ?
N1 C2 C3 C4 179.5(5) . . . . ?
N1 C2 C3 C8 -4.9(5) . . . . ?
N1 C2 C7 C6 -179.5(4) . . . . ?
N1 C2 C7 C11 5.3(5) . . . . ?
N2 Ni1 N1 Si1 -17.38(10) . . . . ?
N2 Ni1 N1 C2 -167.3(2) . . . . ?
N2 Si1 N1 Ni1 21.10(12) . . . . ?
N2 Si1 N1 C2 153.7(4) . . . . ?
N2 Si1 N1 Li1 -20.6(2) . . . . ?
N2 Si1 N3 C26 -81.5(3) . . . . ?
N2 Si1 N3 C30 112.66(17) . . . . ?
N2 Si1 N4 C30 -117.82(17) . . . . ?
N2 Si1 N4 C37 34.8(6) . . . . ?
N2 Si1 N4 C37A 56.1(4) . . . . ?
N2 C14 C15 C16 178.3(3) . . . . ?
N2 C14 C15 C20 2.5(4) . . . . ?
N2 C14 C19 C18 -177.3(3) . . . . ?
N2 C14 C19 C23 1.9(4) . . . . ?
N3 Si1 N1 Ni1 -113.74(10) . . . . ?
N3 Si1 N1 C2 18.9(4) . . . . ?
N3 Si1 N1 Li1 -155.49(18) . . . . ?
N3 Si1 N2 Ni1 110.00(11) . . . . ?
N3 Si1 N2 C14 -76.5(3) . . . . ?
N3 Si1 N2 Li1 149.5(2) . . . . ?
N3 Si1 N4 C30 1.28(15) . . . . ?
N3 Si1 N4 C37 153.9(6) . . . . ?
N3 Si1 N4 C37A 175.2(4) . . . . ?
N3 C30 C31 C32 -102.5(4) . . . . ?
N3 C30 C31 C36 80.1(5) . . . . ?
N3 C30 C31A C32A -93.4(5) . . . . ?
N3 C30 C31A C36A 83.6(7) . . . . ?
N4 Si1 N1 Ni1 159.63(11) . . . . ?
N4 Si1 N1 C2 -67.7(4) . . . . ?
N4 Si1 N1 Li1 117.9(2) . . . . ?
N4 Si1 N2 Ni1 -162.90(11) . . . . ?
N4 Si1 N2 C14 10.6(4) . . . . ?
N4 Si1 N2 Li1 -123.4(2) . . . . ?
N4 Si1 N3 C26 164.6(3) . . . . ?
N4 Si1 N3 C30 -1.27(15) . . . . ?
N4 C30 C31 C32 79.3(5) . . . . ?
N4 C30 C31 C36 -98.2(5) . . . . ?
N4 C30 C31A C32A 89.4(5) . . . . ?
N4 C30 C31A C36A -93.6(5) . . . . ?
C2 C3 C4 C5A 1.3(9) . . . . ?
C2 C3 C8 Ni1 11.3(5) . . . . ?
C2 C3 C8 C9 134.1(4) . . . . ?
C2 C3 C8 C10 -99.7(4) . . . . ?
C2 C7 C11 C12 -152.1(3) . . . . ?
C2 C7 C11 C13 83.4(4) . . . . ?
C3 C2 C7 C6 3.1(6) . . . . ?
C3 C2 C7 C11 -172.1(3) . . . . ?
C3 C4 C5A C6 -0.1(12) . . . . ?
C4 C3 C8 Ni1 -173.2(5) . . . . ?
C4 C3 C8 C9 -50.4(6) . . . . ?
C4 C3 C8 C10 75.7(7) . . . . ?
C4 C5A C6 C7 0.4(11) . . . . ?
C5A C6 C7 C2 -1.9(8) . . . . ?
C5A C6 C7 C11 173.3(6) . . . . ?
C6 C7 C11 C12 32.8(5) . . . . ?
C6 C7 C11 C13 -91.7(5) . . . . ?
C7 C2 C3 C4 -2.8(7) . . . . ?
C7 C2 C3 C8 172.8(3) . . . . ?
C8 Ni1 N1 Si1 159.44(16) . . . . ?
C8 Ni1 N1 C2 9.5(2) . . . . ?
C8 C3 C4 C5A -174.0(6) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C14 C15 C20 C21 84.4(3) . . . . ?
C14 C15 C20 C22 -151.0(3) . . . . ?
C14 C19 C23 C24 -108.7(4) . . . . ?
C14 C19 C23 C25 128.0(3) . . . . ?
C15 C14 C19 C18 1.9(4) . . . . ?
C15 C14 C19 C23 -178.9(3) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C16 C15 C20 C21 -91.3(3) . . . . ?
C16 C15 C20 C22 33.3(4) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C17 C18 C19 C14 -1.7(6) . . . . ?
C17 C18 C19 C23 179.0(4) . . . . ?
C18 C19 C23 C24 70.5(5) . . . . ?
C18 C19 C23 C25 -52.8(4) . . . . ?
C19 C14 C15 C16 -0.9(4) . . . . ?
C19 C14 C15 C20 -176.7(2) . . . . ?
C20 C15 C16 C17 175.4(4) . . . . ?
C26 N3 C30 Si1 -167.4(3) . . . . ?
C26 N3 C30 N4 -165.6(3) . . . . ?
C26 N3 C30 C31 15.7(5) . . . . ?
C26 N3 C30 C31A 16.9(7) . . . . ?
C30 Si1 N1 Ni1 -153.66(10) . . . . ?
C30 Si1 N1 C2 -21.0(4) . . . . ?
C30 Si1 N1 Li1 164.59(19) . . . . ?
C30 Si1 N2 Ni1 154.75(10) . . . . ?
C30 Si1 N2 C14 -31.8(4) . . . . ?
C30 Si1 N2 Li1 -165.8(2) . . . . ?
C30 Si1 N3 C26 165.8(4) . . . . ?
C30 Si1 N4 C37 152.6(6) . . . . ?
C30 Si1 N4 C37A 173.9(5) . . . . ?
C30 N3 C26 C27 179.3(3) . . . . ?
C30 N3 C26 C28 61.2(4) . . . . ?
C30 N3 C26 C29 -62.9(4) . . . . ?
C30 N4 C37 C38 -81.4(6) . . . . ?
C30 N4 C37 C39 48.4(6) . . . . ?
C30 N4 C37 C40 167.6(5) . . . . ?
C30 N4 C37A C38 -45.7(8) . . . . ?
C30 N4 C37A C40A -172.2(5) . . . . ?
C30 N4 C37A C39A 70.0(7) . . . . ?
C30 C31 C32 C33 -177.5(5) . . . . ?
C30 C31 C36 C35 177.4(5) . . . . ?
C30 C31A C32A C33A 177.0(7) . . . . ?
C30 C31A C36A C35A -177.1(7) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 N4 C30 Si1 -160.9(4) . . . . ?
C37 N4 C30 N3 -162.6(3) . . . . ?
C37 N4 C30 C31 15.8(6) . . . . ?
Li1 Si1 N1 C2 174.4(5) . . . . ?
Li1 Si1 N2 C14 134.0(4) . . . . ?
Li1 Si1 N3 C26 -6.6(5) . . . . ?
Li1 Si1 N3 C30 -172.4(3) . . . . ?
Li1 Si1 N4 C30 176.2(2) . . . . ?
Li1 Si1 N4 C37A -9.9(5) . . . . ?
Li1 N1 C2 C3 42.7(5) . . . . ?
Li1 N1 C2 C7 -134.8(3) . . . . ?
Li1 N2 C14 C15 -168.0(3) . . . . ?
Li1 N2 C14 C19 11.2(4) . . . . ?
C37A N4 C30 Si1 -172.8(5) . . . . ?
C37A N4 C30 N3 -174.5(5) . . . . ?
C37A N4 C30 C31A 3.4(7) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.622
_oxdiff_exptl_absorpt_empirical_full_min 0.353
####################################################################### 
# 
# 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_hcpnin2
_database_code_depnum_ccdc_archive 'CCDC 2108053'
loop_
_audit_author_name
_audit_author_address
'Chaopeng Hu'
;nankai uninversity
China
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.11(C78 H112 N10 Ni2 Si2)'
_chemical_formula_sum            'C9.11 H12.67 N1.11 Ni0.22 O0.11 Si0.22'
_chemical_formula_weight         158.83
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.2773(9)
_cell_length_b                   16.5998(8)
_cell_length_c                   18.2805(10)
_cell_angle_alpha                103.515(5)
_cell_angle_beta                 111.529(5)
_cell_angle_gamma                96.493(4)
_cell_volume                     4090.5(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.1412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43838
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9592
_reflns_number_total             16704
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.011
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         16704
_refine_ls_number_restraints     2427
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1615
_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. Uiso/Uaniso restraints and constraints
C0aa \\sim C00T \\sim C00Y \\sim C1 \\sim C01C \\sim C01G \\sim C01J \\sim C01L
\\sim C01M \\sim C01O \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim C01W
\\sim C01X \\sim C01Z \\sim C2 \\sim C02A \\sim C02B \\sim C02E \\sim C02F
\\sim C02G \\sim C02H \\sim C02K \\sim C02L \\sim C02N \\sim C3 \\sim C4 \\sim
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C010 \\sim C10 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C016 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim
C020 \\sim C20 \\sim C21 \\sim C021 \\sim C22 \\sim C022 \\sim C23 \\sim C023
\\sim C024 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C027 \\sim C028 \\sim
C28 \\sim C029 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42
\\sim C43 \\sim C44: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C19(H19), C20(H20), C27(H27), C28(H28)
4.b Aromatic/amide H refined with riding coordinates:
 C01C(H01C), C01G(H01G), C01J(H01J), C01R(H01R), C01S(H01S), C02F(H02j),
 C010(H010), C14(H14), C15(H15), C016(H016), C16(H16), C021(H021), C23(H23),
 C24(H24), C25(H25), C027(H027), C34(H34), C35(H35), C36(H36), C41(H41),
 C42(H42), C43(H43)
4.c Idealised Me refined as rotating group:
 C01L(H01a,H01b,H01d), C01M(H01e,H01f,H01h), C01O(H01i,H01k,H01l), C01T(H01m,
 H01n,H01o), C01U(H01p,H01q,H01t), C01W(H01u,H01v,H01w), C01X(H01x,H01y,H),
 C01Z(H01z,Ha,Hb), C02A(H02a,H02b,H02c), C02B(H02d,H02e,H02f), C02E(H02g,H02h,
 H02i), C02G(H02k,H02l,H02m), C02H(H02n,H02o,H02p), C02K(H02q,H02r,H02s),
 C02L(H02t,H02u,H02v), C02N(H02w,H02x,H02y), C12(H12a,H12b,H12c), C13(H13a,H13b,
 H13c), C020(H02z,Hc,Hd), C022(H02,He,Hf), C023(H0aa,Hg,Hh), C024(H1aa,Hi,Hj),
 C028(H2aa,Hk,Hl), C029(H3aa,Hm,Hn), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c),
 C31(H31a,H31b,H31c), C32(H32a,H32b,H32c)
;
_atom_sites_solution_hydrogens   geom
_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 0.51519(4) 0.76268(3) 0.80103(3) 0.01747(14) Uani 1 1 d . U . . .
Ni2 Ni 0.21093(4) 0.60907(3) 0.74363(3) 0.02031(14) Uani 1 1 d . U . . .
Si1 Si 0.57874(8) 0.88288(7) 0.76078(7) 0.0177(3) Uani 1 1 d . U . . .
Si2 Si 0.14385(8) 0.47865(7) 0.76850(7) 0.0194(3) Uani 1 1 d . U . . .
N1 N 0.4003(2) 0.6916(2) 0.7647(2) 0.0216(8) Uani 1 1 d . U . . .
N2 N 0.3258(2) 0.6570(2) 0.7502(2) 0.0204(8) Uani 1 1 d . U . . .
N3 N 0.6247(2) 0.85373(19) 0.84568(19) 0.0182(7) Uani 1 1 d . U . . .
N4 N 0.5030(2) 0.7945(2) 0.69872(19) 0.0201(8) Uani 1 1 d . U . . .
N5 N 0.5443(2) 0.98520(19) 0.7761(2) 0.0216(8) Uani 1 1 d . U . . .
N6 N 0.6434(2) 0.9507(2) 0.7230(2) 0.0218(8) Uani 1 1 d . U . . .
N7 N 0.0979(2) 0.5623(2) 0.7532(2) 0.0211(8) Uani 1 1 d . U . . .
N8 N 0.2248(2) 0.4875(2) 0.7304(2) 0.0212(8) Uani 1 1 d . U . . .
N9 N 0.1699(2) 0.4670(2) 0.8711(2) 0.0216(8) Uani 1 1 d . U . . .
N10 N 0.0779(2) 0.3743(2) 0.7568(2) 0.0218(8) Uani 1 1 d . U . . .
C0AA C 0.6317(3) 0.8338(2) 0.9704(2) 0.0192(8) Uani 1 1 d . U . . .
C00T C 0.0909(3) 0.3317(3) 0.8838(3) 0.0241(9) Uani 1 1 d . U . . .
C00Y C 0.6148(3) 1.1001(3) 0.7320(3) 0.0295(9) Uani 1 1 d . U . . .
C1 C 0.5584(3) 0.7519(2) 0.9135(2) 0.0208(9) Uani 1 1 d . U . . .
C01C C 0.0120(3) 0.3347(3) 0.9039(3) 0.0304(9) Uani 1 1 d . U . . .
H01C H -0.029106 0.371683 0.886889 0.037 Uiso 1 1 calc R . . . .
C01G C 0.0532(3) 0.2311(3) 0.9742(3) 0.0335(10) Uani 1 1 d . U . . .
H01G H 0.040606 0.196944 1.005785 0.040 Uiso 1 1 calc R . . . .
C01J C -0.0069(3) 0.2838(3) 0.9488(3) 0.0327(10) Uani 1 1 d . U . . .
H01J H -0.061426 0.285254 0.962021 0.039 Uiso 1 1 calc R . . . .
C01L C 0.5321(4) 0.5647(3) 0.6779(3) 0.0404(12) Uani 1 1 d . U . . .
H01A H 0.479475 0.578385 0.693522 0.061 Uiso 1 1 calc GR . . . .
H01B H 0.580501 0.550194 0.722561 0.061 Uiso 1 1 calc GR . . . .
H01D H 0.506472 0.516207 0.627756 0.061 Uiso 1 1 calc GR . . . .
C01M C 0.0058(3) 0.3156(3) 0.6095(3) 0.0389(12) Uani 1 1 d . U . . .
H01E H -0.045007 0.347771 0.604618 0.058 Uiso 1 1 calc GR . . . .
H01F H -0.018191 0.263702 0.562760 0.058 Uiso 1 1 calc GR . . . .
H01H H 0.062108 0.350346 0.609595 0.058 Uiso 1 1 calc GR . . . .
C01O C -0.1408(3) 0.4666(3) 0.6849(3) 0.0350(11) Uani 1 1 d . U . . .
H01I H -0.193950 0.494557 0.663998 0.053 Uiso 1 1 calc GR . . . .
H01K H -0.166938 0.406735 0.675885 0.053 Uiso 1 1 calc GR . . . .
H01L H -0.098724 0.470627 0.655730 0.053 Uiso 1 1 calc GR . . . .
C01R C 0.1318(3) 0.2273(3) 0.9545(3) 0.0311(10) Uani 1 1 d . U . . .
H01R H 0.172701 0.190210 0.971636 0.037 Uiso 1 1 calc R . . . .
C01S C 0.5618(4) 1.2009(3) 0.6598(3) 0.0378(11) Uani 1 1 d . U . . .
H01S H 0.517341 1.213907 0.614249 0.045 Uiso 1 1 calc R . . . .
C01T C 0.1089(3) 0.2376(3) 0.6946(3) 0.0399(12) Uani 1 1 d . U . . .
H01M H 0.081177 0.185506 0.648000 0.060 Uiso 1 1 calc GR . . . .
H01N H 0.127614 0.222885 0.746300 0.060 Uiso 1 1 calc GR . . . .
H01O H 0.165783 0.269326 0.692781 0.060 Uiso 1 1 calc GR . . . .
C01U C 0.2668(3) 0.4834(3) 1.0201(3) 0.0359(11) Uani 1 1 d . U . . .
H01P H 0.222290 0.437977 1.022713 0.054 Uiso 1 1 calc GR . . . .
H01Q H 0.299378 0.525944 1.074335 0.054 Uiso 1 1 calc GR . . . .
H01T H 0.314968 0.459569 1.003629 0.054 Uiso 1 1 calc GR . . . .
C01W C 0.1291(3) 0.5566(3) 0.9772(3) 0.0363(11) Uani 1 1 d . U . . .
H01U H 0.095205 0.584820 0.937150 0.054 Uiso 1 1 calc GR . . . .
H01V H 0.156242 0.596789 1.032712 0.054 Uiso 1 1 calc GR . . . .
H01W H 0.083727 0.508103 0.974463 0.054 Uiso 1 1 calc GR . . . .
C01X C -0.0547(3) 0.2439(3) 0.6935(3) 0.0412(12) Uani 1 1 d . U . . .
H01X H -0.034755 0.224820 0.742848 0.062 Uiso 1 1 calc GR . . . .
H01Y H -0.087102 0.194595 0.644399 0.062 Uiso 1 1 calc GR . . . .
H H -0.099255 0.281585 0.695964 0.062 Uiso 1 1 calc GR . . . .
C01Z C 0.8657(3) 0.9483(3) 0.9158(3) 0.0412(12) Uani 1 1 d . U . . .
H01Z H 0.917997 0.948845 0.967025 0.062 Uiso 1 1 calc GR . . . .
HA H 0.892759 0.973684 0.883262 0.062 Uiso 1 1 calc GR . . . .
HB H 0.831020 0.889582 0.884076 0.062 Uiso 1 1 calc GR . . . .
C2 C 0.1684(3) 0.7172(3) 0.7578(3) 0.0306(10) Uani 1 1 d . U . . .
C02A C 0.6257(4) 0.9236(3) 0.5787(3) 0.0425(12) Uani 1 1 d . U . . .
H02A H 0.571589 0.875766 0.562342 0.064 Uiso 1 1 calc GR . . . .
H02B H 0.659445 0.911265 0.542434 0.064 Uiso 1 1 calc GR . . . .
H02C H 0.601198 0.975106 0.574368 0.064 Uiso 1 1 calc GR . . . .
C02B C 0.4197(4) 1.0709(3) 0.7692(3) 0.0512(14) Uani 1 1 d . U . . .
H02D H 0.453593 1.120457 0.762360 0.077 Uiso 1 1 calc GR . . . .
H02E H 0.377231 1.088720 0.796127 0.077 Uiso 1 1 calc GR . . . .
H02F H 0.381174 1.029498 0.715128 0.077 Uiso 1 1 calc GR . . . .
C02E C 0.4386(4) 0.9612(3) 0.8424(3) 0.0539(14) Uani 1 1 d . U . . .
H02G H 0.391665 0.919940 0.790985 0.081 Uiso 1 1 calc GR . . . .
H02H H 0.404851 0.987258 0.874843 0.081 Uiso 1 1 calc GR . . . .
H02I H 0.484202 0.932233 0.874070 0.081 Uiso 1 1 calc GR . . . .
C02F C 0.7034(4) 1.2452(3) 0.7837(3) 0.0534(14) Uani 1 1 d . U . . .
H02J H 0.756558 1.288717 0.823838 0.064 Uiso 1 1 calc R . . . .
C02G C 0.1358(4) 0.7279(4) 0.6715(4) 0.0658(16) Uani 1 1 d . U . . .
H02K H 0.191919 0.737878 0.658191 0.099 Uiso 1 1 calc GR . . . .
H02L H 0.104844 0.776447 0.669811 0.099 Uiso 1 1 calc GR . . . .
H02M H 0.089766 0.676304 0.631113 0.099 Uiso 1 1 calc GR . . . .
C02H C 0.2459(4) 0.7927(3) 0.8229(4) 0.0635(17) Uani 1 1 d . U . . .
H02N H 0.266425 0.782192 0.876671 0.095 Uiso 1 1 calc GR . . . .
H02O H 0.219748 0.844065 0.825575 0.095 Uiso 1 1 calc GR . . . .
H02P H 0.301349 0.800455 0.808438 0.095 Uiso 1 1 calc GR . . . .
C02K C 0.2785(5) 0.8284(4) 0.5881(4) 0.0783(18) Uani 1 1 d . U . . .
H02Q H 0.224328 0.791861 0.538054 0.117 Uiso 1 1 calc GR . . . .
H02R H 0.261270 0.881975 0.607409 0.117 Uiso 1 1 calc GR . . . .
H02S H 0.293223 0.799664 0.630910 0.117 Uiso 1 1 calc GR . . . .
C02L C 0.5641(4) 1.0934(4) 0.9020(3) 0.0677(17) Uani 1 1 d . U . . .
H02T H 0.611048 1.065061 0.933188 0.102 Uiso 1 1 calc GR . . . .
H02U H 0.529447 1.117198 0.934606 0.102 Uiso 1 1 calc GR . . . .
H02V H 0.597883 1.139092 0.890156 0.102 Uiso 1 1 calc GR . . . .
C02N C 0.3437(4) 0.8922(3) 0.5074(4) 0.0647(16) Uani 1 1 d . U . . .
H02W H 0.397926 0.896676 0.491046 0.097 Uiso 1 1 calc GR . . . .
H02X H 0.336556 0.949261 0.530903 0.097 Uiso 1 1 calc GR . . . .
H02Y H 0.284340 0.861421 0.459027 0.097 Uiso 1 1 calc GR . . . .
C3 C 0.7954(3) 0.9999(3) 0.9363(3) 0.0279(10) Uani 1 1 d . U . . .
H3 H 0.744343 1.000074 0.883121 0.033 Uiso 1 1 calc R . . . .
C4 C -0.0832(3) 0.5099(3) 0.7763(3) 0.0262(9) Uani 1 1 d . U . . .
H4 H -0.029826 0.480034 0.795903 0.031 Uiso 1 1 calc R . . . .
C5 C 0.6006(3) 1.0140(3) 0.7431(3) 0.0273(9) Uani 1 1 d . U . . .
C6 C 0.1133(3) 0.3897(3) 0.8384(3) 0.0242(9) Uani 1 1 d . U . . .
C7 C 0.6955(3) 0.9369(3) 0.6679(3) 0.0295(10) Uani 1 1 d . U . . .
C8 C 0.4936(3) 1.0301(3) 0.8226(3) 0.0296(10) Uani 1 1 d . U . . .
C9 C 0.2106(3) 0.5253(3) 0.9571(3) 0.0254(9) Uani 1 1 d . U . . .
C010 C 0.1504(3) 0.2785(3) 0.9091(3) 0.0307(10) Uani 1 1 d . U . . .
H010 H 0.204710 0.276540 0.895597 0.037 Uiso 1 1 calc R . . . .
C10 C 0.0342(3) 0.2921(3) 0.6894(3) 0.0287(10) Uani 1 1 d . U . . .
C12 C 0.6108(3) 0.6785(3) 0.9072(3) 0.0368(12) Uani 1 1 d . U . . .
H12A H 0.564747 0.626666 0.867262 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.639384 0.669160 0.961191 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.661870 0.692828 0.888954 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.4793(3) 0.7310(3) 0.9429(3) 0.0347(11) Uani 1 1 d . U . . .
H13A H 0.440713 0.774439 0.939643 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.508794 0.729917 1.000090 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.437614 0.675338 0.907923 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.6680(3) 0.8570(3) 1.0555(2) 0.0231(9) Uani 1 1 d . U . . .
H14 H 0.642087 0.823883 1.081669 0.028 Uiso 1 1 calc R . . . .
C15 C 0.7421(3) 0.9283(3) 1.1030(3) 0.0268(10) Uani 1 1 d . U . . .
H15 H 0.766003 0.944743 1.161358 0.032 Uiso 1 1 calc R . . . .
C016 C 0.5494(3) 1.1188(3) 0.6660(3) 0.0318(10) Uani 1 1 d . U . . .
H016 H 0.496278 1.075762 0.625082 0.038 Uiso 1 1 calc R . . . .
C16 C 0.7807(3) 0.9753(3) 1.0638(3) 0.0264(9) Uani 1 1 d . U . . .
H16 H 0.831739 1.023775 1.096344 0.032 Uiso 1 1 calc R . . . .
C17 C 0.7471(3) 0.9538(2) 0.9787(2) 0.0218(9) Uani 1 1 d . U . . .
C18 C 0.6694(3) 0.8832(2) 0.9315(2) 0.0183(8) Uani 1 1 d . U . . .
C19 C 0.5790(3) 0.6419(3) 0.6618(3) 0.0299(10) Uani 1 1 d . U . . .
H19 H 0.605658 0.689726 0.714199 0.036 Uiso 1 1 calc R . . . .
C020 C 0.2797(4) 0.6004(3) 0.9587(3) 0.0445(13) Uani 1 1 d . U . . .
H02Z H 0.330620 0.580105 0.944057 0.067 Uiso 1 1 calc GR . . . .
HC H 0.308681 0.641020 1.014107 0.067 Uiso 1 1 calc GR . . . .
HD H 0.244132 0.628284 0.919032 0.067 Uiso 1 1 calc GR . . . .
C20 C 0.3622(4) 0.8455(3) 0.5701(3) 0.0400(12) Uani 1 1 d . U . . .
H20 H 0.413812 0.885302 0.622075 0.048 Uiso 1 1 calc R . . . .
C21 C 0.4693(3) 0.7436(2) 0.6155(2) 0.0207(8) Uani 1 1 d . U . . .
C021 C 0.6377(4) 1.2625(3) 0.7189(3) 0.0467(12) Uani 1 1 d . U . . .
H021 H 0.644735 1.318710 0.714804 0.056 Uiso 1 1 calc R . . . .
C22 C 0.5042(3) 0.6695(2) 0.5971(2) 0.0234(9) Uani 1 1 d . U . . .
C022 C 0.6629(3) 0.6221(3) 0.6406(3) 0.0427(13) Uani 1 1 d . U . . .
H02 H 0.639983 0.571693 0.592496 0.064 Uiso 1 1 calc GR . . . .
HE H 0.712005 0.611303 0.687540 0.064 Uiso 1 1 calc GR . . . .
HF H 0.690938 0.670519 0.628181 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.4698(3) 0.6205(3) 0.5149(2) 0.0285(10) Uani 1 1 d . U . . .
H23 H 0.494623 0.571886 0.501476 0.034 Uiso 1 1 calc R . . . .
C023 C 0.8472(4) 1.0920(3) 0.9856(3) 0.0435(13) Uani 1 1 d . U . . .
H0AA H 0.802479 1.122456 1.001449 0.065 Uiso 1 1 calc GR . . . .
HG H 0.869854 1.119291 0.951811 0.065 Uiso 1 1 calc GR . . . .
HH H 0.902400 1.093300 1.035281 0.065 Uiso 1 1 calc GR . . . .
C024 C 0.7327(4) 0.8565(3) 0.6751(3) 0.0442(13) Uani 1 1 d . U . . .
H1AA H 0.780439 0.866359 0.731326 0.066 Uiso 1 1 calc GR . . . .
HI H 0.762803 0.841523 0.636224 0.066 Uiso 1 1 calc GR . . . .
HJ H 0.678804 0.809966 0.662273 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.4006(3) 0.6408(3) 0.4528(3) 0.0279(10) Uani 1 1 d . U . . .
H24 H 0.376574 0.605276 0.397630 0.033 Uiso 1 1 calc R . . . .
C25 C 0.3667(3) 0.7127(3) 0.4711(3) 0.0303(10) Uani 1 1 d . U . . .
H25 H 0.319537 0.726662 0.427879 0.036 Uiso 1 1 calc R . . . .
C26 C 0.3998(3) 0.7660(3) 0.5520(3) 0.0258(9) Uani 1 1 d . U . . .
C27 C 0.1812(4) 0.4888(3) 0.5601(3) 0.0378(11) Uani 1 1 d . U . . .
H27 H 0.150963 0.514797 0.597257 0.045 Uiso 1 1 calc R . . . .
C027 C 0.6925(4) 1.1631(3) 0.7909(3) 0.0448(12) Uani 1 1 d . U . . .
H027 H 0.738218 1.150531 0.836084 0.054 Uiso 1 1 calc R . . . .
C028 C 0.7810(4) 1.0119(3) 0.6950(3) 0.0475(13) Uani 1 1 d . U . . .
H2AA H 0.756540 1.062381 0.685671 0.071 Uiso 1 1 calc GR . . . .
HK H 0.819279 0.997670 0.662977 0.071 Uiso 1 1 calc GR . . . .
HL H 0.821432 1.023520 0.753722 0.071 Uiso 1 1 calc GR . . . .
C28 C 0.3594(3) 0.3929(3) 0.8113(3) 0.0295(10) Uani 1 1 d . U . . .
H28 H 0.300664 0.399275 0.822262 0.035 Uiso 1 1 calc R . . . .
C029 C -0.1463(3) 0.5012(3) 0.8238(3) 0.0403(12) Uani 1 1 d . U . . .
H3AA H -0.110317 0.534875 0.881617 0.060 Uiso 1 1 calc GR . . . .
HM H -0.164061 0.441431 0.820264 0.060 Uiso 1 1 calc GR . . . .
HN H -0.204774 0.521881 0.799788 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.2315(4) 0.5605(3) 0.5401(3) 0.0425(13) Uani 1 1 d . U . . .
H29A H 0.281053 0.600234 0.591254 0.064 Uiso 1 1 calc GR . . . .
H29B H 0.183999 0.590673 0.512772 0.064 Uiso 1 1 calc GR . . . .
H29C H 0.261755 0.536621 0.503610 0.064 Uiso 1 1 calc GR . . . .
C30 C 0.0997(4) 0.4288(3) 0.4800(3) 0.0522(14) Uani 1 1 d . U . . .
H30A H 0.127377 0.403615 0.441783 0.078 Uiso 1 1 calc GR . . . .
H30B H 0.053791 0.461184 0.454438 0.078 Uiso 1 1 calc GR . . . .
H30C H 0.066339 0.383710 0.492799 0.078 Uiso 1 1 calc GR . . . .
C31 C 0.3860(4) 0.3115(3) 0.8292(3) 0.0494(14) Uani 1 1 d . U . . .
H31A H 0.337121 0.262315 0.787380 0.074 Uiso 1 1 calc GR . . . .
H31B H 0.388919 0.312090 0.883750 0.074 Uiso 1 1 calc GR . . . .
H31C H 0.449025 0.307979 0.827876 0.074 Uiso 1 1 calc GR . . . .
C32 C 0.4386(4) 0.4693(3) 0.8694(3) 0.0518(14) Uani 1 1 d . U . . .
H32A H 0.496509 0.466597 0.858469 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.453315 0.469720 0.926433 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.417314 0.521273 0.861151 0.078 Uiso 1 1 calc GR . . . .
C33 C 0.0822(3) 0.7040(3) 0.7792(3) 0.0265(9) Uani 1 1 d . U . . .
C34 C 0.0364(3) 0.7679(3) 0.7982(3) 0.0335(10) Uani 1 1 d . U . . .
H34 H 0.060579 0.824077 0.800228 0.040 Uiso 1 1 calc R . . . .
C35 C -0.0447(3) 0.7510(3) 0.8145(3) 0.0376(11) Uani 1 1 d . U . . .
H35 H -0.075550 0.795136 0.828384 0.045 Uiso 1 1 calc R . . . .
C36 C -0.0799(3) 0.6681(3) 0.8100(3) 0.0304(10) Uani 1 1 d . U . . .
H36 H -0.135208 0.656481 0.821249 0.036 Uiso 1 1 calc R . . . .
C37 C -0.0373(3) 0.6022(3) 0.7898(2) 0.0227(9) Uani 1 1 d . U . . .
C38 C 0.0458(3) 0.6202(3) 0.7750(3) 0.0239(9) Uani 1 1 d . U . . .
C39 C 0.2692(3) 0.4401(3) 0.6862(3) 0.0256(9) Uani 1 1 d . U . . .
C40 C 0.2515(3) 0.4414(3) 0.6046(3) 0.0310(10) Uani 1 1 d . U . . .
C41 C 0.3004(4) 0.3975(3) 0.5642(3) 0.0425(11) Uani 1 1 d . U . . .
H41 H 0.289380 0.399209 0.509977 0.051 Uiso 1 1 calc R . . . .
C42 C 0.3646(4) 0.3516(3) 0.5996(3) 0.0445(11) Uani 1 1 d . U . . .
H42 H 0.397591 0.322754 0.570337 0.053 Uiso 1 1 calc R . . . .
C43 C 0.3806(3) 0.3478(3) 0.6776(3) 0.0377(11) Uani 1 1 d . U . . .
H43 H 0.423130 0.314504 0.701330 0.045 Uiso 1 1 calc R . . . .
C44 C 0.3349(3) 0.3925(3) 0.7227(3) 0.0294(10) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Si1 2.4976(12) . ?
Ni1 N1 1.796(3) . ?
Ni1 N3 1.897(3) . ?
Ni1 N4 2.010(3) . ?
Ni1 C1 1.975(4) . ?
Ni2 Si2 2.4988(12) . ?
Ni2 N2 1.792(3) . ?
Ni2 N7 1.896(3) . ?
Ni2 N8 2.021(3) . ?
Ni2 C2 1.970(4) . ?
Si1 N3 1.663(3) . ?
Si1 N4 1.629(3) . ?
Si1 N5 1.825(3) . ?
Si1 N6 1.825(3) . ?
Si1 C5 2.280(4) . ?
Si2 N7 1.660(3) . ?
Si2 N8 1.636(3) . ?
Si2 N9 1.831(3) . ?
Si2 N10 1.826(3) . ?
Si2 C6 2.279(4) . ?
N1 N2 1.120(4) . ?
N3 C18 1.395(5) . ?
N4 C21 1.421(5) . ?
N5 C5 1.325(5) . ?
N5 C8 1.481(5) . ?
N6 C5 1.349(5) . ?
N6 C7 1.491(5) . ?
N7 C38 1.395(5) . ?
N8 C39 1.398(5) . ?
N9 C6 1.328(5) . ?
N9 C9 1.492(5) . ?
N10 C6 1.334(5) . ?
N10 C10 1.493(5) . ?
C0AA C1 1.525(5) . ?
C0AA C14 1.383(5) . ?
C0AA C18 1.406(5) . ?
C00T C01C 1.385(5) . ?
C00T C6 1.497(5) . ?
C00T C010 1.374(6) . ?
C00Y C5 1.492(5) . ?
C00Y C016 1.382(6) . ?
C00Y C027 1.385(6) . ?
C1 C12 1.537(6) . ?
C1 C13 1.529(5) . ?
C01C H01C 0.9500 . ?
C01C C01J 1.383(5) . ?
C01G H01G 0.9500 . ?
C01G C01J 1.371(6) . ?
C01G C01R 1.377(6) . ?
C01J H01J 0.9500 . ?
C01L H01A 0.9800 . ?
C01L H01B 0.9800 . ?
C01L H01D 0.9800 . ?
C01L C19 1.538(6) . ?
C01M H01E 0.9800 . ?
C01M H01F 0.9800 . ?
C01M H01H 0.9800 . ?
C01M C10 1.521(6) . ?
C01O H01I 0.9800 . ?
C01O H01K 0.9800 . ?
C01O H01L 0.9800 . ?
C01O C4 1.516(6) . ?
C01R H01R 0.9500 . ?
C01R C010 1.392(5) . ?
C01S H01S 0.9500 . ?
C01S C016 1.392(6) . ?
C01S C021 1.362(6) . ?
C01T H01M 0.9800 . ?
C01T H01N 0.9800 . ?
C01T H01O 0.9800 . ?
C01T C10 1.524(6) . ?
C01U H01P 0.9800 . ?
C01U H01Q 0.9800 . ?
C01U H01T 0.9800 . ?
C01U C9 1.526(6) . ?
C01W H01U 0.9800 . ?
C01W H01V 0.9800 . ?
C01W H01W 0.9800 . ?
C01W C9 1.533(6) . ?
C01X H01X 0.9800 . ?
C01X H01Y 0.9800 . ?
C01X H 0.9800 . ?
C01X C10 1.533(6) . ?
C01Z H01Z 0.9800 . ?
C01Z HA 0.9800 . ?
C01Z HB 0.9800 . ?
C01Z C3 1.543(6) . ?
C2 C02G 1.532(6) . ?
C2 C02H 1.524(6) . ?
C2 C33 1.512(6) . ?
C02A H02A 0.9800 . ?
C02A H02B 0.9800 . ?
C02A H02C 0.9800 . ?
C02A C7 1.531(6) . ?
C02B H02D 0.9800 . ?
C02B H02E 0.9800 . ?
C02B H02F 0.9800 . ?
C02B C8 1.536(6) . ?
C02E H02G 0.9800 . ?
C02E H02H 0.9800 . ?
C02E H02I 0.9800 . ?
C02E C8 1.531(6) . ?
C02F H02J 0.9500 . ?
C02F C021 1.358(7) . ?
C02F C027 1.398(6) . ?
C02G H02K 0.9800 . ?
C02G H02L 0.9800 . ?
C02G H02M 0.9800 . ?
C02H H02N 0.9800 . ?
C02H H02O 0.9800 . ?
C02H H02P 0.9800 . ?
C02K H02Q 0.9800 . ?
C02K H02R 0.9800 . ?
C02K H02S 0.9800 . ?
C02K C20 1.446(7) . ?
C02L H02T 0.9800 . ?
C02L H02U 0.9800 . ?
C02L H02V 0.9800 . ?
C02L C8 1.501(6) . ?
C02N H02W 0.9800 . ?
C02N H02X 0.9800 . ?
C02N H02Y 0.9800 . ?
C02N C20 1.491(6) . ?
C3 H3 1.0000 . ?
C3 C17 1.517(5) . ?
C3 C023 1.528(5) . ?
C4 H4 1.0000 . ?
C4 C029 1.530(5) . ?
C4 C37 1.534(5) . ?
C7 C024 1.523(6) . ?
C7 C028 1.539(6) . ?
C9 C020 1.527(6) . ?
C010 H010 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.389(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C016 H016 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 C18 1.409(5) . ?
C19 H19 1.0000 . ?
C19 C22 1.515(6) . ?
C19 C022 1.516(6) . ?
C020 H02Z 0.9800 . ?
C020 HC 0.9800 . ?
C020 HD 0.9800 . ?
C20 H20 1.0000 . ?
C20 C26 1.513(6) . ?
C21 C22 1.413(5) . ?
C21 C26 1.415(5) . ?
C021 H021 0.9500 . ?
C22 C23 1.395(5) . ?
C022 H02 0.9800 . ?
C022 HE 0.9800 . ?
C022 HF 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.377(6) . ?
C023 H0AA 0.9800 . ?
C023 HG 0.9800 . ?
C023 HH 0.9800 . ?
C024 H1AA 0.9800 . ?
C024 HI 0.9800 . ?
C024 HJ 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.373(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(6) . ?
C27 H27 1.0000 . ?
C27 C29 1.532(6) . ?
C27 C30 1.544(6) . ?
C27 C40 1.511(6) . ?
C027 H027 0.9500 . ?
C028 H2AA 0.9800 . ?
C028 HK 0.9800 . ?
C028 HL 0.9800 . ?
C28 H28 1.0000 . ?
C28 C31 1.525(6) . ?
C28 C32 1.511(6) . ?
C28 C44 1.522(6) . ?
C029 H3AA 0.9800 . ?
C029 HM 0.9800 . ?
C029 HN 0.9800 . ?
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 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.384(6) . ?
C33 C38 1.411(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(6) . ?
C37 C38 1.408(5) . ?
C39 C40 1.420(6) . ?
C39 C44 1.418(6) . ?
C40 C41 1.383(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.404(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
N1 Ni1 Si1 135.09(11) . . ?
N1 Ni1 N3 169.17(14) . . ?
N1 Ni1 N4 100.51(14) . . ?
N1 Ni1 C1 93.78(15) . . ?
N3 Ni1 Si1 41.72(10) . . ?
N3 Ni1 N4 80.10(13) . . ?
N3 Ni1 C1 85.72(15) . . ?
N4 Ni1 Si1 40.59(9) . . ?
C1 Ni1 Si1 126.08(12) . . ?
C1 Ni1 N4 165.69(15) . . ?
N2 Ni2 Si2 135.87(11) . . ?
N2 Ni2 N7 171.88(15) . . ?
N2 Ni2 N8 100.05(14) . . ?
N2 Ni2 C2 93.51(16) . . ?
N7 Ni2 Si2 41.64(10) . . ?
N7 Ni2 N8 80.16(13) . . ?
N7 Ni2 C2 86.23(16) . . ?
N8 Ni2 Si2 40.75(9) . . ?
C2 Ni2 Si2 126.21(13) . . ?
C2 Ni2 N8 166.38(15) . . ?
N3 Si1 Ni1 49.40(11) . . ?
N3 Si1 N5 114.89(16) . . ?
N3 Si1 N6 127.10(16) . . ?
N3 Si1 C5 129.44(16) . . ?
N4 Si1 Ni1 53.39(11) . . ?
N4 Si1 N3 99.66(16) . . ?
N4 Si1 N5 123.01(17) . . ?
N4 Si1 N6 120.74(16) . . ?
N4 Si1 C5 130.38(17) . . ?
N5 Si1 Ni1 123.62(11) . . ?
N5 Si1 N6 71.80(15) . . ?
N5 Si1 C5 35.54(14) . . ?
N6 Si1 Ni1 164.58(12) . . ?
N6 Si1 C5 36.27(14) . . ?
C5 Si1 Ni1 159.15(12) . . ?
N7 Si2 Ni2 49.36(11) . . ?
N7 Si2 N9 114.22(16) . . ?
N7 Si2 N10 126.90(17) . . ?
N7 Si2 C6 128.50(16) . . ?
N8 Si2 Ni2 53.72(11) . . ?
N8 Si2 N7 99.92(16) . . ?
N8 Si2 N9 123.87(17) . . ?
N8 Si2 N10 120.73(16) . . ?
N8 Si2 C6 131.14(16) . . ?
N9 Si2 Ni2 123.81(12) . . ?
N9 Si2 C6 35.65(14) . . ?
N10 Si2 Ni2 164.68(12) . . ?
N10 Si2 N9 71.48(15) . . ?
N10 Si2 C6 35.83(14) . . ?
C6 Si2 Ni2 159.45(12) . . ?
N2 N1 Ni1 169.1(3) . . ?
N1 N2 Ni2 171.1(3) . . ?
Si1 N3 Ni1 88.88(15) . . ?
C18 N3 Ni1 115.5(2) . . ?
C18 N3 Si1 144.2(3) . . ?
Si1 N4 Ni1 86.01(14) . . ?
C21 N4 Ni1 130.9(2) . . ?
C21 N4 Si1 139.5(3) . . ?
C5 N5 Si1 91.3(3) . . ?
C5 N5 C8 130.8(3) . . ?
C8 N5 Si1 136.6(3) . . ?
C5 N6 Si1 90.5(2) . . ?
C5 N6 C7 131.2(3) . . ?
C7 N6 Si1 135.6(3) . . ?
Si2 N7 Ni2 89.01(15) . . ?
C38 N7 Ni2 115.8(3) . . ?
C38 N7 Si2 146.8(3) . . ?
Si2 N8 Ni2 85.53(15) . . ?
C39 N8 Ni2 129.5(3) . . ?
C39 N8 Si2 142.9(3) . . ?
C6 N9 Si2 90.9(3) . . ?
C6 N9 C9 130.7(3) . . ?
C9 N9 Si2 136.1(3) . . ?
C6 N10 Si2 90.9(2) . . ?
C6 N10 C10 130.2(3) . . ?
C10 N10 Si2 135.3(3) . . ?
C14 C0AA C1 124.3(3) . . ?
C14 C0AA C18 119.7(4) . . ?
C18 C0AA C1 115.7(3) . . ?
C01C C00T C6 119.7(4) . . ?
C010 C00T C01C 119.7(4) . . ?
C010 C00T C6 120.5(4) . . ?
C016 C00Y C5 121.1(4) . . ?
C016 C00Y C027 119.7(4) . . ?
C027 C00Y C5 119.2(4) . . ?
C0AA C1 Ni1 106.3(2) . . ?
C0AA C1 C12 109.3(3) . . ?
C0AA C1 C13 112.2(3) . . ?
C12 C1 Ni1 101.8(3) . . ?
C13 C1 Ni1 116.4(3) . . ?
C13 C1 C12 110.2(3) . . ?
C00T C01C H01C 120.0 . . ?
C01J C01C C00T 120.0(4) . . ?
C01J C01C H01C 120.0 . . ?
C01J C01G H01G 119.6 . . ?
C01J C01G C01R 120.7(4) . . ?
C01R C01G H01G 119.6 . . ?
C01C C01J H01J 120.1 . . ?
C01G C01J C01C 119.9(4) . . ?
C01G C01J H01J 120.1 . . ?
H01A C01L H01B 109.5 . . ?
H01A C01L H01D 109.5 . . ?
H01B C01L H01D 109.5 . . ?
C19 C01L H01A 109.5 . . ?
C19 C01L H01B 109.5 . . ?
C19 C01L H01D 109.5 . . ?
H01E C01M H01F 109.5 . . ?
H01E C01M H01H 109.5 . . ?
H01F C01M H01H 109.5 . . ?
C10 C01M H01E 109.5 . . ?
C10 C01M H01F 109.5 . . ?
C10 C01M H01H 109.5 . . ?
H01I C01O H01K 109.5 . . ?
H01I C01O H01L 109.5 . . ?
H01K C01O H01L 109.5 . . ?
C4 C01O H01I 109.5 . . ?
C4 C01O H01K 109.5 . . ?
C4 C01O H01L 109.5 . . ?
C01G C01R H01R 120.4 . . ?
C01G C01R C010 119.2(4) . . ?
C010 C01R H01R 120.4 . . ?
C016 C01S H01S 120.0 . . ?
C021 C01S H01S 120.0 . . ?
C021 C01S C016 119.9(4) . . ?
H01M C01T H01N 109.5 . . ?
H01M C01T H01O 109.5 . . ?
H01N C01T H01O 109.5 . . ?
C10 C01T H01M 109.5 . . ?
C10 C01T H01N 109.5 . . ?
C10 C01T H01O 109.5 . . ?
H01P C01U H01Q 109.5 . . ?
H01P C01U H01T 109.5 . . ?
H01Q C01U H01T 109.5 . . ?
C9 C01U H01P 109.5 . . ?
C9 C01U H01Q 109.5 . . ?
C9 C01U H01T 109.5 . . ?
H01U C01W H01V 109.5 . . ?
H01U C01W H01W 109.5 . . ?
H01V C01W H01W 109.5 . . ?
C9 C01W H01U 109.5 . . ?
C9 C01W H01V 109.5 . . ?
C9 C01W H01W 109.5 . . ?
H01X C01X H01Y 109.5 . . ?
H01X C01X H 109.5 . . ?
H01Y C01X H 109.5 . . ?
C10 C01X H01X 109.5 . . ?
C10 C01X H01Y 109.5 . . ?
C10 C01X H 109.5 . . ?
H01Z C01Z HA 109.5 . . ?
H01Z C01Z HB 109.5 . . ?
HA C01Z HB 109.5 . . ?
C3 C01Z H01Z 109.5 . . ?
C3 C01Z HA 109.5 . . ?
C3 C01Z HB 109.5 . . ?
C02G C2 Ni2 102.8(3) . . ?
C02H C2 Ni2 114.3(3) . . ?
C02H C2 C02G 112.2(4) . . ?
C33 C2 Ni2 107.2(3) . . ?
C33 C2 C02G 109.5(4) . . ?
C33 C2 C02H 110.3(4) . . ?
H02A C02A H02B 109.5 . . ?
H02A C02A H02C 109.5 . . ?
H02B C02A H02C 109.5 . . ?
C7 C02A H02A 109.5 . . ?
C7 C02A H02B 109.5 . . ?
C7 C02A H02C 109.5 . . ?
H02D C02B H02E 109.5 . . ?
H02D C02B H02F 109.5 . . ?
H02E C02B H02F 109.5 . . ?
C8 C02B H02D 109.5 . . ?
C8 C02B H02E 109.5 . . ?
C8 C02B H02F 109.5 . . ?
H02G C02E H02H 109.5 . . ?
H02G C02E H02I 109.5 . . ?
H02H C02E H02I 109.5 . . ?
C8 C02E H02G 109.5 . . ?
C8 C02E H02H 109.5 . . ?
C8 C02E H02I 109.5 . . ?
C021 C02F H02J 120.1 . . ?
C021 C02F C027 119.7(5) . . ?
C027 C02F H02J 120.1 . . ?
C2 C02G H02K 109.5 . . ?
C2 C02G H02L 109.5 . . ?
C2 C02G H02M 109.5 . . ?
H02K C02G H02L 109.5 . . ?
H02K C02G H02M 109.5 . . ?
H02L C02G H02M 109.5 . . ?
C2 C02H H02N 109.5 . . ?
C2 C02H H02O 109.5 . . ?
C2 C02H H02P 109.5 . . ?
H02N C02H H02O 109.5 . . ?
H02N C02H H02P 109.5 . . ?
H02O C02H H02P 109.5 . . ?
H02Q C02K H02R 109.5 . . ?
H02Q C02K H02S 109.5 . . ?
H02R C02K H02S 109.5 . . ?
C20 C02K H02Q 109.5 . . ?
C20 C02K H02R 109.5 . . ?
C20 C02K H02S 109.5 . . ?
H02T C02L H02U 109.5 . . ?
H02T C02L H02V 109.5 . . ?
H02U C02L H02V 109.5 . . ?
C8 C02L H02T 109.5 . . ?
C8 C02L H02U 109.5 . . ?
C8 C02L H02V 109.5 . . ?
H02W C02N H02X 109.5 . . ?
H02W C02N H02Y 109.5 . . ?
H02X C02N H02Y 109.5 . . ?
C20 C02N H02W 109.5 . . ?
C20 C02N H02X 109.5 . . ?
C20 C02N H02Y 109.5 . . ?
C01Z C3 H3 107.8 . . ?
C17 C3 C01Z 108.1(3) . . ?
C17 C3 H3 107.8 . . ?
C17 C3 C023 114.3(4) . . ?
C023 C3 C01Z 110.9(4) . . ?
C023 C3 H3 107.8 . . ?
C01O C4 H4 107.7 . . ?
C01O C4 C029 110.5(4) . . ?
C01O C4 C37 109.4(3) . . ?
C029 C4 H4 107.7 . . ?
C029 C4 C37 113.6(4) . . ?
C37 C4 H4 107.7 . . ?
N5 C5 Si1 53.1(2) . . ?
N5 C5 N6 106.3(3) . . ?
N5 C5 C00Y 126.5(4) . . ?
N6 C5 Si1 53.20(19) . . ?
N6 C5 C00Y 127.1(4) . . ?
C00Y C5 Si1 179.6(3) . . ?
N9 C6 Si2 53.5(2) . . ?
N9 C6 N10 106.7(3) . . ?
N9 C6 C00T 126.9(4) . . ?
N10 C6 Si2 53.24(19) . . ?
N10 C6 C00T 126.4(4) . . ?
C00T C6 Si2 178.6(3) . . ?
N6 C7 C02A 109.9(4) . . ?
N6 C7 C024 106.0(3) . . ?
N6 C7 C028 111.3(4) . . ?
C02A C7 C028 110.4(4) . . ?
C024 C7 C02A 109.6(4) . . ?
C024 C7 C028 109.7(4) . . ?
N5 C8 C02B 110.9(3) . . ?
N5 C8 C02E 105.4(3) . . ?
N5 C8 C02L 111.1(4) . . ?
C02E C8 C02B 108.1(4) . . ?
C02L C8 C02B 112.3(4) . . ?
C02L C8 C02E 108.7(4) . . ?
N9 C9 C01U 112.3(4) . . ?
N9 C9 C01W 109.5(3) . . ?
N9 C9 C020 106.0(3) . . ?
C01U C9 C01W 110.7(3) . . ?
C01U C9 C020 108.8(4) . . ?
C020 C9 C01W 109.5(4) . . ?
C00T C010 C01R 120.4(4) . . ?
C00T C010 H010 119.8 . . ?
C01R C010 H010 119.8 . . ?
N10 C10 C01M 105.7(3) . . ?
N10 C10 C01T 109.8(4) . . ?
N10 C10 C01X 111.4(3) . . ?
C01M C10 C01T 109.5(4) . . ?
C01M C10 C01X 110.2(4) . . ?
C01T C10 C01X 110.2(4) . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C0AA C14 H14 119.7 . . ?
C0AA C14 C15 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C00Y C016 C01S 119.7(4) . . ?
C00Y C016 H016 120.1 . . ?
C01S C016 H016 120.1 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.1(4) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C3 122.0(4) . . ?
C16 C17 C18 118.0(4) . . ?
C18 C17 C3 119.9(4) . . ?
N3 C18 C0AA 113.7(3) . . ?
N3 C18 C17 125.9(3) . . ?
C0AA C18 C17 120.4(4) . . ?
C01L C19 H19 107.6 . . ?
C22 C19 C01L 110.6(4) . . ?
C22 C19 H19 107.6 . . ?
C22 C19 C022 113.7(4) . . ?
C022 C19 C01L 109.7(4) . . ?
C022 C19 H19 107.6 . . ?
C9 C020 H02Z 109.5 . . ?
C9 C020 HC 109.5 . . ?
C9 C020 HD 109.5 . . ?
H02Z C020 HC 109.5 . . ?
H02Z C020 HD 109.5 . . ?
HC C020 HD 109.5 . . ?
C02K C20 C02N 111.0(5) . . ?
C02K C20 H20 106.1 . . ?
C02K C20 C26 111.0(4) . . ?
C02N C20 H20 106.1 . . ?
C02N C20 C26 115.9(4) . . ?
C26 C20 H20 106.1 . . ?
C22 C21 N4 119.4(4) . . ?
C22 C21 C26 120.4(4) . . ?
C26 C21 N4 120.2(4) . . ?
C01S C021 H021 119.4 . . ?
C02F C021 C01S 121.2(5) . . ?
C02F C021 H021 119.4 . . ?
C21 C22 C19 123.3(4) . . ?
C23 C22 C19 118.4(4) . . ?
C23 C22 C21 118.3(4) . . ?
C19 C022 H02 109.5 . . ?
C19 C022 HE 109.5 . . ?
C19 C022 HF 109.5 . . ?
H02 C022 HE 109.5 . . ?
H02 C022 HF 109.5 . . ?
HE C022 HF 109.5 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C3 C023 H0AA 109.5 . . ?
C3 C023 HG 109.5 . . ?
C3 C023 HH 109.5 . . ?
H0AA C023 HG 109.5 . . ?
H0AA C023 HH 109.5 . . ?
HG C023 HH 109.5 . . ?
C7 C024 H1AA 109.5 . . ?
C7 C024 HI 109.5 . . ?
C7 C024 HJ 109.5 . . ?
H1AA C024 HI 109.5 . . ?
H1AA C024 HJ 109.5 . . ?
HI C024 HJ 109.5 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C20 121.3(4) . . ?
C25 C26 C20 120.4(4) . . ?
C25 C26 C21 118.2(4) . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C30 109.3(4) . . ?
C30 C27 H27 107.9 . . ?
C40 C27 H27 107.9 . . ?
C40 C27 C29 112.0(4) . . ?
C40 C27 C30 111.8(4) . . ?
C00Y C027 C02F 119.7(5) . . ?
C00Y C027 H027 120.2 . . ?
C02F C027 H027 120.2 . . ?
C7 C028 H2AA 109.5 . . ?
C7 C028 HK 109.5 . . ?
C7 C028 HL 109.5 . . ?
H2AA C028 HK 109.5 . . ?
H2AA C028 HL 109.5 . . ?
HK C028 HL 109.5 . . ?
C31 C28 H28 107.2 . . ?
C32 C28 H28 107.2 . . ?
C32 C28 C31 110.7(4) . . ?
C32 C28 C44 109.8(4) . . ?
C44 C28 H28 107.2 . . ?
C44 C28 C31 114.3(4) . . ?
C4 C029 H3AA 109.5 . . ?
C4 C029 HM 109.5 . . ?
C4 C029 HN 109.5 . . ?
H3AA C029 HM 109.5 . . ?
H3AA C029 HN 109.5 . . ?
HM C029 HN 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C2 123.5(4) . . ?
C34 C33 C38 119.9(4) . . ?
C38 C33 C2 116.5(4) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.4(4) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C4 121.5(4) . . ?
C36 C37 C38 118.5(4) . . ?
C38 C37 C4 119.8(4) . . ?
N7 C38 C33 113.4(3) . . ?
N7 C38 C37 126.7(4) . . ?
C37 C38 C33 119.8(4) . . ?
N8 C39 C40 120.2(4) . . ?
N8 C39 C44 120.9(4) . . ?
C44 C39 C40 118.8(4) . . ?
C39 C40 C27 122.6(4) . . ?
C41 C40 C27 118.5(4) . . ?
C41 C40 C39 118.9(4) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.4(5) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C28 120.5(4) . . ?
C43 C44 C28 119.9(4) . . ?
C43 C44 C39 119.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
