# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1851387'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H73 Cl N5 Ni O3.50 Si2'
_chemical_formula_sum            'C43 H73 Cl N5 Ni O3.50 Si2'
_chemical_formula_weight         866.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   32.1007(4)
_cell_length_b                   12.4510(2)
_cell_length_c                   25.1623(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.965(2)
_cell_angle_gamma                90
_cell_volume                     9905.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7684
_cell_measurement_theta_min      3.5470
_cell_measurement_theta_max      73.1850

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             3736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.840
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.16868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            18637
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         6.380
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9314
_reflns_number_gt                7803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+18.3458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9314
_refine_ls_number_parameters     507
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.17951(2) 0.72105(3) 0.17122(2) 0.02125(12) Uani 1 1 d . . . . .
Cl1 Cl 0.21375(2) 0.84061(5) 0.23095(2) 0.03070(15) Uani 1 1 d . . . . .
Si1 Si 0.14681(2) 0.60960(5) 0.11300(3) 0.02170(15) Uani 1 1 d . . . . .
Si2 Si 0.14805(2) 0.36087(6) 0.11322(3) 0.03164(17) Uani 1 1 d . . . . .
O2 O 0.15994(5) 0.59989(14) 0.04920(7) 0.0279(4) Uani 1 1 d . . . . .
C17 C 0.22377(7) 0.74050(18) 0.13022(9) 0.0232(5) Uani 1 1 d . . . . .
N2 N 0.26316(6) 0.69724(16) 0.14170(8) 0.0240(4) Uani 1 1 d . . . . .
N3 N 0.22672(6) 0.81941(16) 0.09396(8) 0.0242(4) Uani 1 1 d . . . . .
O3 O 0.10778(6) 0.62714(18) -0.02408(7) 0.0393(5) Uani 1 1 d . . . . .
O1 O 0.14536(6) 0.48605(13) 0.13432(7) 0.0276(4) Uani 1 1 d . . . . .
N5 N 0.14366(7) 0.62364(17) 0.25788(9) 0.0282(4) Uani 1 1 d . . . . .
N1 N 0.09862(6) 0.64088(17) 0.06690(8) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.10657(6) 0.76117(18) 0.22615(9) 0.0291(5) Uani 1 1 d . . . . .
C28 C 0.13901(7) 0.69729(19) 0.21752(10) 0.0237(5) Uani 1 1 d . . . . .
C1 C 0.05548(7) 0.6746(2) 0.06074(10) 0.0289(5) Uani 1 1 d . . . . .
C10 C 0.03722(8) 0.5023(2) 0.10748(11) 0.0334(6) Uani 1 1 d . . . . .
H10 H 0.066210 0.483153 0.101115 0.040 Uiso 1 1 calc R U . . .
C16 C 0.11979(8) 0.6238(2) 0.02401(10) 0.0292(5) Uani 1 1 d . . . . .
C21 C 0.29882(9) 0.6383(2) 0.23277(11) 0.0337(6) Uani 1 1 d . . . . .
H21A H 0.327426 0.657516 0.227495 0.051 Uiso 1 1 calc R U . . .
H21B H 0.300319 0.578311 0.258239 0.051 Uiso 1 1 calc R U . . .
H21C H 0.285621 0.700294 0.247212 0.051 Uiso 1 1 calc R U . . .
C26 C 0.33726(8) 0.7294(2) 0.11954(11) 0.0304(5) Uani 1 1 d . . . . .
H26A H 0.350508 0.784995 0.100472 0.046 Uiso 1 1 calc R U . . .
H26B H 0.341350 0.659046 0.103783 0.046 Uiso 1 1 calc R U . . .
H26C H 0.350261 0.729446 0.157771 0.046 Uiso 1 1 calc R U . . .
C18 C 0.29107(8) 0.7520(2) 0.11437(10) 0.0251(5) Uani 1 1 d . . . . .
C19 C 0.26832(8) 0.8287(2) 0.08446(10) 0.0267(5) Uani 1 1 d . . . . .
C23 C 0.18992(8) 0.8853(2) 0.07146(10) 0.0268(5) Uani 1 1 d . . . . .
H23 H 0.164683 0.849468 0.082004 0.032 Uiso 1 1 calc R U . . .
C31 C 0.09294(8) 0.8538(2) 0.19115(12) 0.0330(6) Uani 1 1 d . . . . .
H31 H 0.106674 0.846273 0.158575 0.040 Uiso 1 1 calc R U . . .
C29 C 0.09246(8) 0.7303(3) 0.27339(12) 0.0373(6) Uani 1 1 d . . . . .
C6 C 0.02563(8) 0.6089(2) 0.08013(11) 0.0310(6) Uani 1 1 d . . . . .
C34 C 0.17858(9) 0.5456(2) 0.26503(11) 0.0317(6) Uani 1 1 d . . . . .
H34 H 0.190964 0.547693 0.231209 0.038 Uiso 1 1 calc R U . . .
C32 C 0.04534(9) 0.8547(2) 0.17123(13) 0.0398(6) Uani 1 1 d . . . . .
H32A H 0.036122 0.783297 0.157561 0.060 Uiso 1 1 calc R U . . .
H32B H 0.038480 0.907623 0.142221 0.060 Uiso 1 1 calc R U . . .
H32C H 0.030793 0.873686 0.201102 0.060 Uiso 1 1 calc R U . . .
C24 C 0.18283(9) 0.8852(2) 0.01007(11) 0.0356(6) Uani 1 1 d . . . . .
H24A H 0.205006 0.927640 -0.002324 0.053 Uiso 1 1 calc R U . . .
H24B H 0.155126 0.916621 -0.003994 0.053 Uiso 1 1 calc R U . . .
H24C H 0.183788 0.811230 -0.002991 0.053 Uiso 1 1 calc R U . . .
C4 C -0.02861(9) 0.7404(3) 0.04995(13) 0.0450(7) Uani 1 1 d . . . . .
H4 H -0.057163 0.763358 0.046732 0.054 Uiso 1 1 calc R U . . .
C3 C 0.00067(9) 0.8037(3) 0.03039(13) 0.0441(7) Uani 1 1 d . . . . .
H3 H -0.008179 0.869795 0.013169 0.053 Uiso 1 1 calc R U . . .
C20 C 0.27252(8) 0.60536(19) 0.17893(10) 0.0262(5) Uani 1 1 d . . . . .
H20 H 0.244758 0.579312 0.186810 0.031 Uiso 1 1 calc R U . . .
C14 C 0.20399(9) 0.3176(2) 0.12815(14) 0.0429(7) Uani 1 1 d . . . . .
H14A H 0.220492 0.358723 0.105876 0.064 Uiso 1 1 calc R U . . .
H14B H 0.205835 0.240875 0.120112 0.064 Uiso 1 1 calc R U . . .
H14C H 0.215262 0.330163 0.166382 0.064 Uiso 1 1 calc R U . . .
C7 C 0.07287(9) 0.8488(2) 0.01310(13) 0.0411(7) Uani 1 1 d . . . . .
H7 H 0.101777 0.816221 0.020567 0.049 Uiso 1 1 calc R U . . .
C2 C 0.04291(8) 0.7729(2) 0.03533(12) 0.0362(6) Uani 1 1 d . . . . .
C22 C 0.29210(10) 0.5121(2) 0.15288(12) 0.0365(6) Uani 1 1 d . . . . .
H22A H 0.277274 0.502767 0.115722 0.055 Uiso 1 1 calc R U . . .
H22B H 0.289597 0.446293 0.173436 0.055 Uiso 1 1 calc R U . . .
H22C H 0.322031 0.527300 0.152714 0.055 Uiso 1 1 calc R U . . .
C5 C -0.01612(8) 0.6441(3) 0.07409(12) 0.0396(7) Uani 1 1 d . . . . .
H5 H -0.036462 0.600315 0.087007 0.048 Uiso 1 1 calc R U . . .
C30 C 0.11538(9) 0.6439(2) 0.29286(11) 0.0361(6) Uani 1 1 d . . . . .
C27 C 0.28344(9) 0.9091(2) 0.04765(12) 0.0364(6) Uani 1 1 d . . . . .
H27A H 0.314432 0.910919 0.054505 0.055 Uiso 1 1 calc R U . . .
H27B H 0.272474 0.980396 0.054393 0.055 Uiso 1 1 calc R U . . .
H27C H 0.273297 0.888668 0.010035 0.055 Uiso 1 1 calc R U . . .
C25 C 0.19216(9) 0.9973(2) 0.09616(12) 0.0346(6) Uani 1 1 d . . . . .
H25A H 0.194331 0.991530 0.135386 0.052 Uiso 1 1 calc R U . . .
H25B H 0.166562 1.037516 0.081196 0.052 Uiso 1 1 calc R U . . .
H25C H 0.217040 1.035019 0.087790 0.052 Uiso 1 1 calc R U . . .
C12 C 0.03939(12) 0.5131(3) 0.16856(13) 0.0521(8) Uani 1 1 d . . . . .
H12A H 0.060312 0.567881 0.182668 0.078 Uiso 1 1 calc R U . . .
H12B H 0.047668 0.444034 0.185956 0.078 Uiso 1 1 calc R U . . .
H12C H 0.011590 0.534106 0.176128 0.078 Uiso 1 1 calc R U . . .
C36 C 0.21354(9) 0.5787(3) 0.31059(12) 0.0434(7) Uani 1 1 d . . . . .
H36A H 0.221590 0.653341 0.305294 0.065 Uiso 1 1 calc R U . . .
H36B H 0.238127 0.531924 0.310846 0.065 Uiso 1 1 calc R U . . .
H36C H 0.203492 0.572218 0.345076 0.065 Uiso 1 1 calc R U . . .
C9 C 0.07524(11) 0.9584(3) 0.04102(16) 0.0519(8) Uani 1 1 d . . . . .
H9A H 0.046660 0.987760 0.038671 0.078 Uiso 1 1 calc R U . . .
H9B H 0.092367 1.007442 0.023232 0.078 Uiso 1 1 calc R U . . .
H9C H 0.088224 0.950158 0.079013 0.078 Uiso 1 1 calc R U . . .
C33 C 0.10874(10) 0.9586(3) 0.21843(17) 0.0526(9) Uani 1 1 d . . . . .
H33A H 0.094378 0.971655 0.249160 0.079 Uiso 1 1 calc R U . . .
H33B H 0.102719 1.017728 0.192560 0.079 Uiso 1 1 calc R U . . .
H33C H 0.139315 0.953861 0.231165 0.079 Uiso 1 1 calc R U . . .
C37 C 0.05782(12) 0.7845(4) 0.29651(16) 0.0691(12) Uani 1 1 d . . . . .
H37A H 0.030414 0.766957 0.274475 0.104 Uiso 1 1 calc R U . . .
H37B H 0.062095 0.862413 0.296611 0.104 Uiso 1 1 calc R U . . .
H37C H 0.058353 0.759425 0.333545 0.104 Uiso 1 1 calc R U . . .
C15 C 0.11582(11) 0.2717(2) 0.14976(16) 0.0505(8) Uani 1 1 d . . . . .
H15A H 0.129576 0.265095 0.187545 0.076 Uiso 1 1 calc R U . . .
H15B H 0.113404 0.200566 0.132862 0.076 Uiso 1 1 calc R U . . .
H15C H 0.087554 0.302662 0.148078 0.076 Uiso 1 1 calc R U . . .
C13 C 0.12682(11) 0.3509(3) 0.04001(13) 0.0484(8) Uani 1 1 d . . . . .
H13A H 0.097974 0.379641 0.032760 0.073 Uiso 1 1 calc R U . . .
H13B H 0.126475 0.275449 0.028830 0.073 Uiso 1 1 calc R U . . .
H13C H 0.144793 0.392295 0.019749 0.073 Uiso 1 1 calc R U . . .
C11 C 0.00749(10) 0.4123(3) 0.08394(15) 0.0502(8) Uani 1 1 d . . . . .
H11A H -0.020559 0.424453 0.093179 0.075 Uiso 1 1 calc R U . . .
H11B H 0.018623 0.343300 0.098897 0.075 Uiso 1 1 calc R U . . .
H11C H 0.005302 0.411190 0.044611 0.075 Uiso 1 1 calc R U . . .
C35 C 0.16400(12) 0.4314(2) 0.27102(14) 0.0486(8) Uani 1 1 d . . . . .
H35A H 0.157041 0.421663 0.307129 0.073 Uiso 1 1 calc R U . . .
H35B H 0.186627 0.381587 0.266017 0.073 Uiso 1 1 calc R U . . .
H35C H 0.138874 0.417082 0.243799 0.073 Uiso 1 1 calc R U . . .
C38 C 0.11136(11) 0.5772(3) 0.34144(14) 0.0565(9) Uani 1 1 d . . . . .
H38A H 0.094005 0.615524 0.363709 0.085 Uiso 1 1 calc R U . . .
H38B H 0.139521 0.564024 0.362583 0.085 Uiso 1 1 calc R U . . .
H38C H 0.097946 0.508478 0.329726 0.085 Uiso 1 1 calc R U . . .
C8 C 0.06017(11) 0.8602(3) -0.04803(15) 0.0580(9) Uani 1 1 d . . . . .
H8A H 0.059533 0.789101 -0.064879 0.087 Uiso 1 1 calc R U . . .
H8B H 0.080772 0.905718 -0.061902 0.087 Uiso 1 1 calc R U . . .
H8C H 0.032067 0.893052 -0.056516 0.087 Uiso 1 1 calc R U . . .
C41 C 0.2681(2) 0.2334(7) 0.0203(4) 0.069(3) Uiso 0.492(9) 1 d D . P A 1
H41A H 0.282247 0.170851 0.006980 0.082 Uiso 0.492(9) 1 calc R U P A 1
H41B H 0.258121 0.211984 0.053927 0.082 Uiso 0.492(9) 1 calc R U P A 1
C40 C 0.2989(2) 0.3259(6) 0.0318(3) 0.069(3) Uiso 0.492(9) 1 d D . P A 1
H40A H 0.283636 0.390150 0.041408 0.083 Uiso 0.492(9) 1 calc R U P A 1
H40B H 0.310343 0.342714 -0.001324 0.083 Uiso 0.492(9) 1 calc R U P A 1
C40A C 0.3000(3) 0.2521(7) 0.0553(3) 0.075(3) Uiso 0.508(9) 1 d D . P A 2
H40C H 0.310636 0.179979 0.047737 0.090 Uiso 0.508(9) 1 calc R U P A 2
H40D H 0.286219 0.246157 0.087427 0.090 Uiso 0.508(9) 1 calc R U P A 2
C41A C 0.2677(2) 0.2883(8) 0.0075(3) 0.074(3) Uiso 0.508(9) 1 d D . P A 2
H41C H 0.256084 0.358628 0.016041 0.089 Uiso 0.508(9) 1 calc R U P A 2
H41D H 0.282069 0.298608 -0.023928 0.089 Uiso 0.508(9) 1 calc R U P A 2
C39 C 0.3353(3) 0.3021(10) 0.0771(5) 0.082(4) Uiso 0.492(9) 1 d D . P A 1
H39A H 0.324613 0.294472 0.111103 0.123 Uiso 0.492(9) 1 calc R U P A 1
H39B H 0.355785 0.361228 0.080306 0.123 Uiso 0.492(9) 1 calc R U P A 1
H39C H 0.349219 0.235253 0.069308 0.123 Uiso 0.492(9) 1 calc R U P A 1
C39A C 0.3373(4) 0.3293(12) 0.0676(6) 0.110(6) Uiso 0.508(9) 1 d D . P A 2
H39D H 0.352794 0.329886 0.037321 0.164 Uiso 0.508(9) 1 calc R U P A 2
H39E H 0.356171 0.305912 0.100407 0.164 Uiso 0.508(9) 1 calc R U P A 2
H39F H 0.326815 0.401711 0.073014 0.164 Uiso 0.508(9) 1 calc R U P A 2
O4 O 0.000000 1.0539(8) 0.250000 0.171(3) Uiso 1 2 d S . P . .
C42 C 0.0193(4) 1.1261(11) 0.2997(5) 0.208(5) Uiso 1 1 d . . . . .
C43 C 0.0275(5) 1.2263(15) 0.2720(8) 0.322(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C17 1.910(2) . ?
Ni1 C28 1.913(2) . ?
Ni1 Si1 2.1545(7) . ?
Ni1 Cl1 2.2608(7) . ?
Si1 O1 1.6324(17) . ?
Si1 O2 1.7331(17) . ?
Si1 N1 1.808(2) . ?
Si1 C16 2.264(3) . ?
Si2 O1 1.6536(17) . ?
Si2 C14 1.850(3) . ?
Si2 C13 1.854(3) . ?
Si2 C15 1.864(3) . ?
O2 C16 1.367(3) . ?
C17 N3 1.355(3) . ?
C17 N2 1.359(3) . ?
N2 C18 1.397(3) . ?
N2 C20 1.476(3) . ?
N3 C19 1.402(3) . ?
N3 C23 1.469(3) . ?
O3 C16 1.206(3) . ?
N5 C28 1.357(3) . ?
N5 C30 1.392(3) . ?
N5 C34 1.471(3) . ?
N1 C16 1.387(3) . ?
N1 C1 1.430(3) . ?
N4 C28 1.357(3) . ?
N4 C29 1.397(3) . ?
N4 C31 1.470(3) . ?
C1 C2 1.407(4) . ?
C1 C6 1.410(4) . ?
C10 C6 1.511(4) . ?
C10 C11 1.524(4) . ?
C10 C12 1.532(4) . ?
C21 C20 1.523(4) . ?
C26 C18 1.492(3) . ?
C18 C19 1.350(4) . ?
C19 C27 1.501(3) . ?
C23 C24 1.522(4) . ?
C23 C25 1.524(3) . ?
C31 C33 1.520(4) . ?
C31 C32 1.524(4) . ?
C29 C30 1.347(4) . ?
C29 C37 1.501(4) . ?
C6 C5 1.393(4) . ?
C34 C35 1.512(4) . ?
C34 C36 1.516(4) . ?
C4 C5 1.373(5) . ?
C4 C3 1.381(5) . ?
C3 C2 1.394(4) . ?
C20 C22 1.521(3) . ?
C7 C2 1.522(4) . ?
C7 C9 1.531(5) . ?
C7 C8 1.528(5) . ?
C30 C38 1.502(4) . ?
C41 C41 1.467(16) 7 ?
C41 C40 1.514(5) . ?
C40 C39 1.514(5) . ?
C40A C41A 1.515(5) . ?
C40A C39A 1.523(5) . ?
C41A C41A 1.482(17) 7 ?
O4 C42 1.576(13) 2 ?
O4 C42 1.576(13) . ?
C42 C43 1.474(19) . ?
C43 C43 1.91(3) 2 ?

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
C17 Ni1 C28 174.84(10) . . ?
C17 Ni1 Si1 92.00(7) . . ?
C28 Ni1 Si1 90.69(7) . . ?
C17 Ni1 Cl1 87.37(7) . . ?
C28 Ni1 Cl1 90.02(7) . . ?
Si1 Ni1 Cl1 178.81(3) . . ?
O1 Si1 O2 105.30(9) . . ?
O1 Si1 N1 110.12(10) . . ?
O2 Si1 N1 74.87(9) . . ?
O1 Si1 Ni1 114.94(7) . . ?
O2 Si1 Ni1 120.45(7) . . ?
N1 Si1 Ni1 124.03(7) . . ?
O1 Si1 C16 111.77(9) . . ?
O2 Si1 C16 37.09(8) . . ?
N1 Si1 C16 37.79(9) . . ?
Ni1 Si1 C16 132.88(7) . . ?
O1 Si2 C14 108.19(12) . . ?
O1 Si2 C13 110.57(12) . . ?
C14 Si2 C13 111.04(15) . . ?
O1 Si2 C15 109.80(13) . . ?
C14 Si2 C15 109.16(16) . . ?
C13 Si2 C15 108.07(17) . . ?
C16 O2 Si1 93.05(14) . . ?
N3 C17 N2 105.05(19) . . ?
N3 C17 Ni1 126.92(17) . . ?
N2 C17 Ni1 125.93(17) . . ?
C17 N2 C18 110.8(2) . . ?
C17 N2 C20 121.46(19) . . ?
C18 N2 C20 127.8(2) . . ?
C17 N3 C19 110.7(2) . . ?
C17 N3 C23 121.27(19) . . ?
C19 N3 C23 127.9(2) . . ?
Si1 O1 Si2 140.96(11) . . ?
C28 N5 C30 110.6(2) . . ?
C28 N5 C34 121.4(2) . . ?
C30 N5 C34 127.5(2) . . ?
C16 N1 C1 123.8(2) . . ?
C16 N1 Si1 89.22(15) . . ?
C1 N1 Si1 146.92(17) . . ?
C28 N4 C29 110.2(2) . . ?
C28 N4 C31 121.4(2) . . ?
C29 N4 C31 128.2(2) . . ?
N4 C28 N5 105.3(2) . . ?
N4 C28 Ni1 128.90(18) . . ?
N5 C28 Ni1 124.19(17) . . ?
C2 C1 C6 120.2(2) . . ?
C2 C1 N1 120.1(2) . . ?
C6 C1 N1 119.7(2) . . ?
C6 C10 C11 112.4(2) . . ?
C6 C10 C12 110.2(2) . . ?
C11 C10 C12 111.8(3) . . ?
O3 C16 O2 125.8(2) . . ?
O3 C16 N1 131.4(2) . . ?
O2 C16 N1 102.8(2) . . ?
O3 C16 Si1 175.4(2) . . ?
O2 C16 Si1 49.86(11) . . ?
N1 C16 Si1 52.99(12) . . ?
C19 C18 N2 106.8(2) . . ?
C19 C18 C26 128.0(2) . . ?
N2 C18 C26 125.3(2) . . ?
C18 C19 N3 106.6(2) . . ?
C18 C19 C27 127.9(2) . . ?
N3 C19 C27 125.4(2) . . ?
N3 C23 C24 111.1(2) . . ?
N3 C23 C25 112.1(2) . . ?
C24 C23 C25 113.8(2) . . ?
N4 C31 C33 111.2(3) . . ?
N4 C31 C32 112.4(2) . . ?
C33 C31 C32 112.3(2) . . ?
C30 C29 N4 107.0(2) . . ?
C30 C29 C37 127.8(3) . . ?
N4 C29 C37 125.2(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C10 118.8(2) . . ?
C1 C6 C10 122.6(2) . . ?
N5 C34 C35 113.0(2) . . ?
N5 C34 C36 111.2(2) . . ?
C35 C34 C36 112.4(2) . . ?
C5 C4 C3 119.5(3) . . ?
C4 C3 C2 121.5(3) . . ?
N2 C20 C22 111.8(2) . . ?
N2 C20 C21 112.1(2) . . ?
C22 C20 C21 112.5(2) . . ?
C2 C7 C9 111.7(3) . . ?
C2 C7 C8 110.6(3) . . ?
C9 C7 C8 111.2(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C7 117.6(3) . . ?
C1 C2 C7 123.8(2) . . ?
C4 C5 C6 121.7(3) . . ?
C29 C30 N5 106.9(2) . . ?
C29 C30 C38 128.3(3) . . ?
N5 C30 C38 124.8(3) . . ?
C41 C41 C40 109.3(9) 7 . ?
C41 C40 C39 112.9(5) . . ?
C41A C40A C39A 112.3(5) . . ?
C41A C41A C40A 113.6(10) 7 . ?
C42 O4 C42 110.6(12) 2 . ?
C43 C42 O4 100.6(12) . . ?
C42 C43 C43 93.0(11) . 2 ?

_refine_diff_density_max         0.936
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1851390'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H77 Cl N6 Ni O2 Si2'
_chemical_formula_sum            'C44 H77 Cl N6 Ni O2 Si2'
_chemical_formula_weight         872.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2566(5)
_cell_length_b                   12.7269(6)
_cell_length_c                   17.1548(7)
_cell_angle_alpha                89.747(4)
_cell_angle_beta                 85.046(3)
_cell_angle_gamma                86.160(4)
_cell_volume                     2442.94(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6468
_cell_measurement_theta_min      2.5700
_cell_measurement_theta_max      73.3300

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.850
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            17034
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         6.785
_diffrn_reflns_theta_max         69.993
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9191
_reflns_number_gt                7580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+0.8082P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9191
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.59203(3) 0.33810(3) 0.20764(2) 0.02893(10) Uani 1 1 d . . . . .
Cl1 Cl 0.41403(4) 0.37283(4) 0.15798(3) 0.03771(13) Uani 1 1 d . . . . .
Si1 Si 0.75633(5) 0.30154(4) 0.26171(3) 0.02831(13) Uani 1 1 d . . . . .
Si2 Si 0.95307(5) 0.45696(5) 0.28663(4) 0.03579(14) Uani 1 1 d . . . . .
O2 O 0.75549(12) 0.27964(10) 0.36135(8) 0.0316(3) Uani 1 1 d . . . . .
O1 O 0.85607(12) 0.38884(11) 0.24482(9) 0.0331(3) Uani 1 1 d . . . . .
N1 N 0.82422(15) 0.17041(13) 0.26942(10) 0.0305(4) Uani 1 1 d . . . . .
N3 N 0.44817(15) 0.30874(13) 0.35538(10) 0.0329(4) Uani 1 1 d . . . . .
N4 N 0.48424(16) 0.47070(13) 0.33565(11) 0.0354(4) Uani 1 1 d . . . . .
N5 N 0.65882(15) 0.23194(14) 0.05688(11) 0.0346(4) Uani 1 1 d . . . . .
N2 N 0.85645(16) 0.12133(14) 0.40233(11) 0.0362(4) Uani 1 1 d . . . . .
N6 N 0.71087(15) 0.39194(15) 0.05565(11) 0.0364(4) Uani 1 1 d . . . . .
C24 C 0.51335(18) 0.37193(15) 0.30764(12) 0.0309(4) Uani 1 1 d . . . . .
C35 C 0.66527(17) 0.31624(17) 0.10414(13) 0.0329(4) Uani 1 1 d . . . . .
C16 C 0.81644(18) 0.18182(15) 0.35075(13) 0.0313(4) Uani 1 1 d . . . . .
C1 C 0.86718(18) 0.07577(16) 0.22871(13) 0.0321(4) Uani 1 1 d . . . . .
C6 C 0.8120(2) -0.01890(16) 0.24477(13) 0.0361(5) Uani 1 1 d . . . . .
C26 C 0.3975(2) 0.46935(18) 0.39899(14) 0.0403(5) Uani 1 1 d . . . . .
C36 C 0.6957(2) 0.2554(2) -0.02063(14) 0.0408(5) Uani 1 1 d . . . . .
C37 C 0.7292(2) 0.3552(2) -0.02139(13) 0.0407(5) Uani 1 1 d . . . . .
C17 C 0.8408(2) 0.15921(16) 0.48332(13) 0.0363(5) Uani 1 1 d . . . . .
H17 H 0.789400 0.224554 0.485437 0.044 Uiso 1 1 calc R U . . .
C2 C 0.96380(19) 0.07795(17) 0.17066(13) 0.0357(5) Uani 1 1 d . . . . .
C3 C 1.0019(2) -0.01450(18) 0.13005(15) 0.0428(5) Uani 1 1 d . . . . .
H3 H 1.063299 -0.012898 0.090209 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3738(2) 0.36752(18) 0.41085(13) 0.0390(5) Uani 1 1 d . . . . .
C5 C 0.8577(2) -0.11007(17) 0.20462(15) 0.0437(5) Uani 1 1 d . . . . .
H5 H 0.824189 -0.173584 0.216821 0.052 Uiso 1 1 calc R U . . .
C7 C 1.02697(19) 0.17758(18) 0.15101(14) 0.0393(5) Uani 1 1 d . . . . .
H7 H 1.008421 0.226661 0.194911 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4556(2) 0.19358(16) 0.34387(14) 0.0379(5) Uani 1 1 d . . . . .
H27 H 0.524963 0.177085 0.306311 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7032(2) -0.02783(17) 0.30323(14) 0.0393(5) Uani 1 1 d . . . . .
H10 H 0.680463 0.042477 0.324921 0.047 Uiso 1 1 calc R U . . .
C38 C 0.6123(2) 0.13281(18) 0.08782(14) 0.0404(5) Uani 1 1 d . . . . .
H38 H 0.609287 0.137162 0.144983 0.048 Uiso 1 1 calc R U . . .
C4 C 0.9511(2) -0.10806(19) 0.14738(16) 0.0472(6) Uani 1 1 d . . . . .
H4 H 0.979625 -0.169350 0.120706 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6956(2) 0.03707(19) 0.06322(15) 0.0451(5) Uani 1 1 d . . . . .
H39A H 0.689881 0.022318 0.008888 0.068 Uiso 1 1 calc R U . . .
H39B H 0.672894 -0.022656 0.094051 0.068 Uiso 1 1 calc R U . . .
H39C H 0.776310 0.051247 0.071245 0.068 Uiso 1 1 calc R U . . .
C41 C 0.7201(2) 0.50022(19) 0.08391(15) 0.0429(5) Uani 1 1 d . . . . .
H41 H 0.713453 0.496892 0.141197 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5964(2) -0.06505(19) 0.26411(16) 0.0473(6) Uani 1 1 d . . . . .
H12A H 0.571719 -0.013377 0.226806 0.071 Uiso 1 1 calc R U . . .
H12B H 0.531522 -0.074378 0.303131 0.071 Uiso 1 1 calc R U . . .
H12C H 0.618834 -0.130757 0.237848 0.071 Uiso 1 1 calc R U . . .
C30 C 0.5299(2) 0.56351(17) 0.29478(16) 0.0451(6) Uani 1 1 d . . . . .
H30 H 0.589084 0.536790 0.253115 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7826(3) 0.07911(19) 0.53754(15) 0.0476(6) Uani 1 1 d . . . . .
H22A H 0.829806 0.012450 0.533091 0.057 Uiso 1 1 calc R U . . .
H22B H 0.703608 0.067951 0.521980 0.057 Uiso 1 1 calc R U . . .
C28 C 0.4807(3) 0.1352(2) 0.41852(16) 0.0519(6) Uani 1 1 d . . . . .
H28A H 0.546963 0.164052 0.440612 0.078 Uiso 1 1 calc R U . . .
H28B H 0.499677 0.061941 0.406969 0.078 Uiso 1 1 calc R U . . .
H28C H 0.411333 0.142598 0.455267 0.078 Uiso 1 1 calc R U . . .
C11 C 0.7325(2) -0.10080(19) 0.37118(16) 0.0488(6) Uani 1 1 d . . . . .
H11A H 0.754544 -0.170536 0.351528 0.073 Uiso 1 1 calc R U . . .
H11B H 0.663700 -0.102526 0.408213 0.073 Uiso 1 1 calc R U . . .
H11C H 0.797754 -0.075055 0.396390 0.073 Uiso 1 1 calc R U . . .
C44 C 0.6939(3) 0.1824(2) -0.08883(15) 0.0545(7) Uani 1 1 d . . . . .
H44A H 0.707472 0.220761 -0.136711 0.082 Uiso 1 1 calc R U . . .
H44B H 0.617557 0.152677 -0.087258 0.082 Uiso 1 1 calc R U . . .
H44C H 0.755549 0.126886 -0.086160 0.082 Uiso 1 1 calc R U . . .
C29 C 0.3474(2) 0.1589(2) 0.30615(18) 0.0546(7) Uani 1 1 d . . . . .
H29A H 0.278935 0.163695 0.343752 0.082 Uiso 1 1 calc R U . . .
H29B H 0.362433 0.087425 0.288450 0.082 Uiso 1 1 calc R U . . .
H29C H 0.332372 0.203719 0.262424 0.082 Uiso 1 1 calc R U . . .
C18 C 0.9623(2) 0.1826(2) 0.51020(17) 0.0531(6) Uani 1 1 d . . . . .
H18A H 1.015590 0.119432 0.505197 0.064 Uiso 1 1 calc R U . . .
H18B H 0.996976 0.236257 0.476738 0.064 Uiso 1 1 calc R U . . .
C43 C 0.6153(3) 0.5729(2) 0.06120(17) 0.0535(6) Uani 1 1 d . . . . .
H43A H 0.621220 0.582040 0.005453 0.080 Uiso 1 1 calc R U . . .
H43B H 0.617200 0.640027 0.086167 0.080 Uiso 1 1 calc R U . . .
H43C H 0.541631 0.542265 0.077680 0.080 Uiso 1 1 calc R U . . .
C45 C 0.7827(2) 0.4162(2) -0.08900(15) 0.0535(6) Uani 1 1 d . . . . .
H45A H 0.864501 0.427131 -0.081398 0.080 Uiso 1 1 calc R U . . .
H45B H 0.738698 0.483073 -0.092378 0.080 Uiso 1 1 calc R U . . .
H45C H 0.779329 0.377443 -0.136556 0.080 Uiso 1 1 calc R U . . .
C33 C 0.2804(3) 0.3230(2) 0.46723(16) 0.0544(7) Uani 1 1 d . . . . .
H33A H 0.226032 0.379138 0.488373 0.082 Uiso 1 1 calc R U . . .
H33B H 0.318315 0.287641 0.508966 0.082 Uiso 1 1 calc R U . . .
H33C H 0.237250 0.273902 0.440349 0.082 Uiso 1 1 calc R U . . .
C34 C 0.3474(3) 0.5639(2) 0.44534(17) 0.0579(7) Uani 1 1 d . . . . .
H34A H 0.279904 0.545255 0.479479 0.087 Uiso 1 1 calc R U . . .
H34B H 0.322518 0.618555 0.410376 0.087 Uiso 1 1 calc R U . . .
H34C H 0.407465 0.588425 0.475900 0.087 Uiso 1 1 calc R U . . .
C32 C 0.4330(3) 0.6264(2) 0.25477(17) 0.0570(7) Uani 1 1 d . . . . .
H32A H 0.394262 0.580420 0.222305 0.086 Uiso 1 1 calc R U . . .
H32B H 0.468156 0.680476 0.223102 0.086 Uiso 1 1 calc R U . . .
H32C H 0.375248 0.658087 0.293642 0.086 Uiso 1 1 calc R U . . .
C19 C 0.9513(3) 0.2204(3) 0.59488(18) 0.0640(8) Uani 1 1 d . . . . .
H19A H 1.030098 0.231909 0.610632 0.077 Uiso 1 1 calc R U . . .
H19B H 0.903948 0.287013 0.598975 0.077 Uiso 1 1 calc R U . . .
C40 C 0.4848(2) 0.1222(2) 0.06723(18) 0.0538(7) Uani 1 1 d . . . . .
H40A H 0.436490 0.184724 0.083172 0.081 Uiso 1 1 calc R U . . .
H40B H 0.453041 0.062360 0.093792 0.081 Uiso 1 1 calc R U . . .
H40C H 0.484534 0.112947 0.011745 0.081 Uiso 1 1 calc R U . . .
C8 C 1.1632(2) 0.1570(2) 0.1395(2) 0.0595(8) Uani 1 1 d . . . . .
H8A H 1.190589 0.118851 0.183693 0.089 Uiso 1 1 calc R U . . .
H8B H 1.199924 0.222906 0.134952 0.089 Uiso 1 1 calc R U . . .
H8C H 1.184221 0.116308 0.092798 0.089 Uiso 1 1 calc R U . . .
C15 C 0.9180(3) 0.4653(2) 0.39357(16) 0.0606(7) Uani 1 1 d . . . . .
H15A H 0.836713 0.492279 0.404923 0.091 Uiso 1 1 calc R U . . .
H15B H 0.970524 0.511553 0.415371 0.091 Uiso 1 1 calc R U . . .
H15C H 0.928687 0.396491 0.416063 0.091 Uiso 1 1 calc R U . . .
C21 C 0.7725(3) 0.1167(2) 0.62239(16) 0.0612(8) Uani 1 1 d . . . . .
H21A H 0.739140 0.062600 0.655955 0.073 Uiso 1 1 calc R U . . .
H21B H 0.718217 0.179297 0.627798 0.073 Uiso 1 1 calc R U . . .
C42 C 0.8404(3) 0.5434(3) 0.05921(19) 0.0638(8) Uani 1 1 d . . . . .
H42A H 0.903233 0.491218 0.068390 0.096 Uiso 1 1 calc R U . . .
H42B H 0.849438 0.605498 0.089089 0.096 Uiso 1 1 calc R U . . .
H42C H 0.844364 0.560662 0.004560 0.096 Uiso 1 1 calc R U . . .
C31 C 0.5959(3) 0.6301(2) 0.3480(2) 0.0705(9) Uani 1 1 d . . . . .
H31A H 0.539384 0.666297 0.385434 0.106 Uiso 1 1 calc R U . . .
H31B H 0.639009 0.680502 0.317239 0.106 Uiso 1 1 calc R U . . .
H31C H 0.650880 0.585370 0.375042 0.106 Uiso 1 1 calc R U . . .
C14 C 0.9409(3) 0.5943(2) 0.24728(19) 0.0681(9) Uani 1 1 d . . . . .
H14A H 0.961049 0.592947 0.191746 0.102 Uiso 1 1 calc R U . . .
H14B H 0.994804 0.636471 0.271705 0.102 Uiso 1 1 calc R U . . .
H14C H 0.860501 0.623970 0.258195 0.102 Uiso 1 1 calc R U . . .
C9 C 0.9830(3) 0.2304(2) 0.07820(19) 0.0626(8) Uani 1 1 d . . . . .
H9A H 1.000435 0.183808 0.034244 0.094 Uiso 1 1 calc R U . . .
H9B H 1.022523 0.294264 0.068259 0.094 Uiso 1 1 calc R U . . .
H9C H 0.898278 0.246503 0.086119 0.094 Uiso 1 1 calc R U . . .
C20 C 0.8937(4) 0.1418(3) 0.64882(18) 0.0749(10) Uani 1 1 d . . . . .
H20A H 0.883053 0.169955 0.701604 0.090 Uiso 1 1 calc R U . . .
H20B H 0.945278 0.077663 0.649293 0.090 Uiso 1 1 calc R U . . .
C13 C 1.1057(3) 0.3996(3) 0.2636(3) 0.0851(13) Uani 1 1 d . . . . .
H13A H 1.113584 0.330813 0.286553 0.128 Uiso 1 1 calc R U . . .
H13B H 1.161273 0.443823 0.284228 0.128 Uiso 1 1 calc R U . . .
H13C H 1.122168 0.393993 0.207838 0.128 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C24 1.899(2) . ?
Ni1 C35 1.905(2) . ?
Ni1 Si1 2.1621(6) . ?
Ni1 Cl1 2.2602(6) . ?
Si1 O1 1.6392(14) . ?
Si1 O2 1.7300(15) . ?
Si1 N1 1.7977(17) . ?
Si1 C16 2.265(2) . ?
Si2 O1 1.6511(14) . ?
Si2 C13 1.833(3) . ?
Si2 C15 1.845(3) . ?
Si2 C14 1.872(3) . ?
O2 C16 1.385(2) . ?
N1 C16 1.398(3) . ?
N1 C1 1.429(2) . ?
N3 C24 1.351(3) . ?
N3 C25 1.397(3) . ?
N3 C27 1.476(3) . ?
N4 C24 1.357(3) . ?
N4 C26 1.398(3) . ?
N4 C30 1.470(3) . ?
N5 C35 1.357(3) . ?
N5 C36 1.396(3) . ?
N5 C38 1.477(3) . ?
N2 C16 1.263(3) . ?
N2 C17 1.465(3) . ?
N6 C35 1.367(3) . ?
N6 C37 1.398(3) . ?
N6 C41 1.476(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.411(3) . ?
C6 C5 1.397(3) . ?
C6 C10 1.525(3) . ?
C26 C25 1.351(3) . ?
C26 C34 1.496(3) . ?
C36 C37 1.348(4) . ?
C36 C44 1.500(3) . ?
C37 C45 1.498(3) . ?
C17 C22 1.520(3) . ?
C17 C18 1.529(3) . ?
C17 H17 0.9800 . ?
C2 C3 1.394(3) . ?
C2 C7 1.517(3) . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C25 C33 1.504(3) . ?
C5 C4 1.377(4) . ?
C5 H5 0.9300 . ?
C7 C9 1.521(4) . ?
C7 C8 1.534(3) . ?
C7 H7 0.9800 . ?
C27 C28 1.516(3) . ?
C27 C29 1.520(3) . ?
C27 H27 0.9800 . ?
C10 C12 1.529(3) . ?
C10 C11 1.532(3) . ?
C10 H10 0.9800 . ?
C38 C40 1.522(3) . ?
C38 C39 1.524(3) . ?
C38 H38 0.9800 . ?
C4 H4 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 C42 1.521(3) . ?
C41 C43 1.526(4) . ?
C41 H41 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C30 C32 1.520(4) . ?
C30 C31 1.521(4) . ?
C30 H30 0.9800 . ?
C22 C21 1.527(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C18 C19 1.524(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C19 C20 1.501(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 C20 1.528(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Ni1 C35 174.80(9) . . ?
C24 Ni1 Si1 89.51(6) . . ?
C35 Ni1 Si1 93.73(6) . . ?
C24 Ni1 Cl1 87.47(6) . . ?
C35 Ni1 Cl1 89.43(6) . . ?
Si1 Ni1 Cl1 176.44(3) . . ?
O1 Si1 O2 103.51(7) . . ?
O1 Si1 N1 112.06(8) . . ?
O2 Si1 N1 75.65(7) . . ?
O1 Si1 Ni1 114.01(6) . . ?
O2 Si1 Ni1 121.08(5) . . ?
N1 Si1 Ni1 123.72(6) . . ?
O1 Si1 C16 110.48(8) . . ?
O2 Si1 C16 37.66(7) . . ?
N1 Si1 C16 38.10(7) . . ?
Ni1 Si1 C16 134.88(6) . . ?
O1 Si2 C13 110.72(11) . . ?
O1 Si2 C15 111.55(10) . . ?
C13 Si2 C15 110.24(18) . . ?
O1 Si2 C14 107.55(12) . . ?
C13 Si2 C14 109.31(19) . . ?
C15 Si2 C14 107.36(15) . . ?
C16 O2 Si1 92.63(12) . . ?
Si1 O1 Si2 143.39(10) . . ?
C16 N1 C1 124.24(17) . . ?
C16 N1 Si1 89.39(12) . . ?
C1 N1 Si1 146.20(15) . . ?
C24 N3 C25 111.12(18) . . ?
C24 N3 C27 121.33(18) . . ?
C25 N3 C27 127.48(18) . . ?
C24 N4 C26 110.79(18) . . ?
C24 N4 C30 121.31(19) . . ?
C26 N4 C30 127.41(18) . . ?
C35 N5 C36 111.05(19) . . ?
C35 N5 C38 121.26(18) . . ?
C36 N5 C38 127.64(19) . . ?
C16 N2 C17 117.02(18) . . ?
C35 N6 C37 110.68(19) . . ?
C35 N6 C41 121.12(19) . . ?
C37 N6 C41 127.64(19) . . ?
N3 C24 N4 104.92(18) . . ?
N3 C24 Ni1 127.43(15) . . ?
N4 C24 Ni1 125.51(16) . . ?
N5 C35 N6 104.62(18) . . ?
N5 C35 Ni1 127.75(16) . . ?
N6 C35 Ni1 126.00(16) . . ?
N2 C16 O2 127.89(19) . . ?
N2 C16 N1 130.03(19) . . ?
O2 C16 N1 102.05(16) . . ?
N2 C16 Si1 174.62(16) . . ?
O2 C16 Si1 49.71(9) . . ?
N1 C16 Si1 52.51(10) . . ?
C6 C1 C2 119.82(19) . . ?
C6 C1 N1 120.48(19) . . ?
C2 C1 N1 119.68(18) . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C10 117.5(2) . . ?
C1 C6 C10 123.65(19) . . ?
C25 C26 N4 106.61(19) . . ?
C25 C26 C34 128.2(2) . . ?
N4 C26 C34 125.1(2) . . ?
C37 C36 N5 106.8(2) . . ?
C37 C36 C44 127.9(2) . . ?
N5 C36 C44 125.2(2) . . ?
C36 C37 N6 106.8(2) . . ?
C36 C37 C45 128.4(2) . . ?
N6 C37 C45 124.8(2) . . ?
N2 C17 C22 111.33(18) . . ?
N2 C17 C18 109.42(19) . . ?
C22 C17 C18 110.0(2) . . ?
N2 C17 H17 108.7 . . ?
C22 C17 H17 108.7 . . ?
C18 C17 H17 108.7 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C7 119.1(2) . . ?
C1 C2 C7 122.14(19) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C26 C25 N3 106.5(2) . . ?
C26 C25 C33 128.5(2) . . ?
N3 C25 C33 124.9(2) . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C2 C7 C9 111.39(19) . . ?
C2 C7 C8 112.3(2) . . ?
C9 C7 C8 109.2(2) . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
N3 C27 C28 111.64(19) . . ?
N3 C27 C29 111.17(19) . . ?
C28 C27 C29 114.2(2) . . ?
N3 C27 H27 106.4 . . ?
C28 C27 H27 106.4 . . ?
C29 C27 H27 106.4 . . ?
C6 C10 C12 111.8(2) . . ?
C6 C10 C11 111.2(2) . . ?
C12 C10 C11 110.36(19) . . ?
C6 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
N5 C38 C40 111.2(2) . . ?
N5 C38 C39 112.12(19) . . ?
C40 C38 C39 112.75(19) . . ?
N5 C38 H38 106.8 . . ?
C40 C38 H38 106.8 . . ?
C39 C38 H38 106.8 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C41 C42 112.9(2) . . ?
N6 C41 C43 111.0(2) . . ?
C42 C41 C43 112.5(2) . . ?
N6 C41 H41 106.7 . . ?
C42 C41 H41 106.7 . . ?
C43 C41 H41 106.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C30 C32 112.0(2) . . ?
N4 C30 C31 111.7(2) . . ?
C32 C30 C31 113.2(2) . . ?
N4 C30 H30 106.5 . . ?
C32 C30 H30 106.5 . . ?
C31 C30 H30 106.5 . . ?
C17 C22 C21 111.0(2) . . ?
C17 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C17 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C36 C44 H44A 109.5 . . ?
C36 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C36 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C18 C17 111.5(2) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C19 C18 111.4(2) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C21 C20 111.8(3) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C20 C21 110.6(2) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1851388'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H66 Cl N5 Ni O5 Si2'
_chemical_formula_weight         835.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.3940(5)
_cell_length_b                   11.9351(6)
_cell_length_c                   20.7497(11)
_cell_angle_alpha                86.519(4)
_cell_angle_beta                 79.694(4)
_cell_angle_gamma                82.070(4)
_cell_volume                     2265.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3869
_cell_measurement_theta_min      3.7510
_cell_measurement_theta_max      72.8740

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    2.019
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_T_min  0.40063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            15866
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.742
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.582
_diffrn_reflns_point_group_measured_fraction_full 0.586
_reflns_number_total             10009
_reflns_number_gt                7845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.171
_reflns_Friedel_fraction_max     0.170
_reflns_Friedel_fraction_full    0.174

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

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1285P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.13(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10009
_refine_ls_number_parameters     993
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2067
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.77747(14) 0.58052(10) 0.70634(7) 0.0294(3) Uani 1 1 d . . . . .
Ni2 Ni 0.43456(14) 0.10368(10) 0.29759(7) 0.0300(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9544(2) 0.47098(17) 0.64133(10) 0.0417(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5651(3) -0.01022(18) 0.36262(10) 0.0439(5) Uani 1 1 d . . . . .
Si1 Si 0.6141(3) 0.69378(17) 0.76475(11) 0.0310(5) Uani 1 1 d . . . . .
Si3 Si 0.3181(2) 0.22110(18) 0.23692(11) 0.0315(5) Uani 1 1 d . . . . .
Si2 Si 0.5389(3) 0.7009(2) 0.91977(12) 0.0506(7) Uani 1 1 d . . . . .
Si4 Si 0.3417(3) 0.2273(2) 0.08159(13) 0.0524(7) Uani 1 1 d . . . . .
O4 O 0.4513(7) 0.7151(5) 0.7401(3) 0.0407(14) Uani 1 1 d . . . . .
O7 O 0.1353(7) 0.2432(5) 0.2617(3) 0.0414(14) Uani 1 1 d . . . . .
O9 O 0.3518(7) 0.3562(5) 0.2384(3) 0.0407(14) Uani 1 1 d . . . . .
O2 O 0.6475(7) 0.8292(5) 0.7600(3) 0.0376(13) Uani 1 1 d . . . . .
O6 O 0.3361(8) 0.1984(6) 0.1599(3) 0.0481(16) Uani 1 1 d . . . . .
O5 O 0.2487(8) 0.8158(6) 0.7166(4) 0.0559(19) Uani 1 1 d . . . . .
O1 O 0.5720(8) 0.6683(5) 0.8432(3) 0.0445(15) Uani 1 1 d . . . . .
N9 N 0.3700(8) 0.2745(6) 0.3993(3) 0.0341(15) Uani 1 1 d . . . . .
N2 N 0.7921(8) 0.7621(6) 0.6036(3) 0.0325(15) Uani 1 1 d . . . . .
N7 N 0.6563(9) 0.0299(8) 0.1861(4) 0.049(2) Uani 1 1 d . . . . .
N1 N 0.4170(9) 0.9148(6) 0.7449(4) 0.0411(18) Uani 1 1 d . . . . .
O8 O -0.0817(8) 0.3450(7) 0.2839(4) 0.064(2) Uani 1 1 d . . . . .
O3 O 0.5802(9) 1.0159(5) 0.7717(4) 0.0575(19) Uani 1 1 d . . . . .
N3 N 0.6320(7) 0.6521(6) 0.5960(3) 0.0302(14) Uani 1 1 d . . . . .
O10 O 0.3013(10) 0.5440(6) 0.2247(4) 0.065(2) Uani 1 1 d . . . . .
N4 N 0.9262(9) 0.4978(7) 0.8148(4) 0.0423(18) Uani 1 1 d . . . . .
N10 N 0.2034(8) 0.1656(5) 0.4075(3) 0.0307(14) Uani 1 1 d . . . . .
N6 N 0.1113(9) 0.4435(6) 0.2571(4) 0.0452(19) Uani 1 1 d . . . . .
C16 C 0.3652(10) 0.8128(7) 0.7331(5) 0.046(2) Uani 1 1 d . . . . .
N5 N 0.7457(9) 0.4058(6) 0.8120(4) 0.0403(17) Uani 1 1 d . . . . .
N8 N 0.4788(10) -0.0686(6) 0.2004(4) 0.0458(19) Uani 1 1 d . . . . .
C21 C 0.5504(10) 0.5540(7) 0.6114(4) 0.0347(18) Uani 1 1 d . . . . .
H21 H 0.558413 0.528523 0.657570 0.042 Uiso 1 1 calc R U . . .
C56 C 0.0485(11) 0.3415(8) 0.2679(5) 0.048(2) Uani 1 1 d . . . . .
C20 C 0.7372(10) 0.7956(7) 0.5458(4) 0.0354(19) Uani 1 1 d . . . . .
C70 C 0.1669(10) 0.2323(7) 0.4621(4) 0.0339(18) Uani 1 1 d . . . . .
C69 C 0.2723(9) 0.3012(7) 0.4576(4) 0.0336(18) Uani 1 1 d . . . . .
C24 C 0.9131(10) 0.8022(7) 0.6286(5) 0.0373(19) Uani 1 1 d . . . . .
H24 H 0.913473 0.766290 0.673422 0.045 Uiso 1 1 calc R U . . .
C55 C 0.2599(11) 0.4498(8) 0.2389(5) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.6370(9) 0.7263(7) 0.5410(4) 0.0305(17) Uani 1 1 d . . . . .
C68 C 0.3286(9) 0.1893(7) 0.3691(4) 0.0309(17) Uani 1 1 d . . . . .
C77 C 0.2859(11) 0.3879(8) 0.5031(5) 0.042(2) Uani 1 1 d . . . . .
H77A H 0.209537 0.385436 0.541906 0.063 Uiso 1 1 calc R U . . .
H77B H 0.275244 0.462924 0.481194 0.063 Uiso 1 1 calc R U . . .
H77C H 0.381916 0.372894 0.516376 0.063 Uiso 1 1 calc R U . . .
C71 C 0.5102(10) 0.3179(8) 0.3743(4) 0.0371(19) Uani 1 1 d . . . . .
H71 H 0.546118 0.286159 0.329932 0.044 Uiso 1 1 calc R U . . .
C49 C 0.0365(13) 0.5520(9) 0.3838(5) 0.052(3) Uani 1 1 d . . . . .
H49 H 0.112977 0.486617 0.370632 0.063 Uiso 1 1 calc R U . . .
C74 C 0.1345(10) 0.0677(7) 0.3919(4) 0.0369(19) Uani 1 1 d . . . . .
H74 H 0.178508 0.048758 0.345684 0.044 Uiso 1 1 calc R U . . .
C78 C 0.0347(11) 0.2266(8) 0.5142(5) 0.045(2) Uani 1 1 d . . . . .
H78A H 0.036595 0.278235 0.548935 0.067 Uiso 1 1 calc R U . . .
H78B H 0.034665 0.149090 0.532780 0.067 Uiso 1 1 calc R U . . .
H78C H -0.053510 0.248714 0.495021 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3884(10) 0.5814(9) 0.6090(5) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.350369 0.653239 0.630078 0.067 Uiso 1 1 calc R U . . .
H22B H 0.336551 0.520869 0.632118 0.067 Uiso 1 1 calc R U . . .
H22C H 0.374020 0.587606 0.563222 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7279(9) 0.6727(7) 0.6333(4) 0.0311(17) Uani 1 1 d . . . . .
C31 C 0.8158(12) 0.3578(8) 0.8632(5) 0.048(3) Uani 1 1 d . . . . .
C76 C 0.1751(11) -0.0366(7) 0.4345(5) 0.043(2) Uani 1 1 d . . . . .
H76A H 0.281499 -0.051460 0.430609 0.064 Uiso 1 1 calc R U . . .
H76B H 0.138816 -0.102169 0.419799 0.064 Uiso 1 1 calc R U . . .
H76C H 0.131153 -0.023232 0.480296 0.064 Uiso 1 1 calc R U . . .
C75 C -0.0312(10) 0.0950(9) 0.3936(5) 0.046(2) Uani 1 1 d . . . . .
H75A H -0.081451 0.097522 0.439288 0.070 Uiso 1 1 calc R U . . .
H75B H -0.065131 0.036233 0.371378 0.070 Uiso 1 1 calc R U . . .
H75C H -0.052487 0.168586 0.371364 0.070 Uiso 1 1 calc R U . . .
C7 C 0.4481(12) 1.0415(9) 0.6199(5) 0.048(2) Uani 1 1 d . . . . .
H7 H 0.512364 0.973927 0.633928 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5518(11) 0.9228(7) 0.7597(4) 0.0386(19) Uani 1 1 d . . . . .
C29 C 0.8156(10) 0.4910(7) 0.7823(4) 0.0353(18) Uani 1 1 d . . . . .
C26 C 1.0600(11) 0.7591(9) 0.5874(6) 0.051(2) Uani 1 1 d . . . . .
H26A H 1.069017 0.676629 0.584967 0.076 Uiso 1 1 calc R U . . .
H26B H 1.139111 0.779387 0.607579 0.076 Uiso 1 1 calc R U . . .
H26C H 1.066045 0.793749 0.543063 0.076 Uiso 1 1 calc R U . . .
C23 C 0.6256(11) 0.4561(8) 0.5680(5) 0.044(2) Uani 1 1 d . . . . .
H23A H 0.617602 0.476458 0.522210 0.066 Uiso 1 1 calc R U . . .
H23B H 0.578545 0.388164 0.581821 0.066 Uiso 1 1 calc R U . . .
H23C H 0.728823 0.441049 0.572244 0.066 Uiso 1 1 calc R U . . .
C59 C 0.6900(12) -0.0539(10) 0.1398(5) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.5442(12) 0.7266(9) 0.4886(5) 0.048(2) Uani 1 1 d . . . . .
H27A H 0.441369 0.747609 0.507591 0.071 Uiso 1 1 calc R U . . .
H27B H 0.557189 0.650863 0.470874 0.071 Uiso 1 1 calc R U . . .
H27C H 0.573870 0.781364 0.453331 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7875(12) 0.8892(8) 0.4996(5) 0.044(2) Uani 1 1 d . . . . .
H28A H 0.743788 0.890196 0.460013 0.066 Uiso 1 1 calc R U . . .
H28B H 0.894061 0.876810 0.487578 0.066 Uiso 1 1 calc R U . . .
H28C H 0.757509 0.961840 0.520851 0.066 Uiso 1 1 calc R U . . .
C58 C 0.5817(13) -0.1142(9) 0.1480(5) 0.052(3) Uani 1 1 d . . . . .
C39 C 0.7664(14) 0.2604(10) 0.9076(6) 0.070(4) Uani 1 1 d . . . . .
H39A H 0.839979 0.233575 0.934993 0.105 Uiso 1 1 calc R U . . .
H39B H 0.753647 0.198610 0.881023 0.105 Uiso 1 1 calc R U . . .
H39C H 0.673429 0.285873 0.935707 0.105 Uiso 1 1 calc R U . . .
C30 C 0.9283(12) 0.4139(9) 0.8656(5) 0.050(3) Uani 1 1 d . . . . .
C25 C 0.8948(13) 0.9304(8) 0.6369(5) 0.053(3) Uani 1 1 d . . . . .
H25A H 0.917247 0.968762 0.593832 0.079 Uiso 1 1 calc R U . . .
H25B H 0.961489 0.948157 0.664997 0.079 Uiso 1 1 calc R U . . .
H25C H 0.794018 0.956341 0.657004 0.079 Uiso 1 1 calc R U . . .
C57 C 0.5260(10) 0.0196(8) 0.2241(4) 0.0374(19) Uani 1 1 d . . . . .
C2 C 0.3334(13) 1.0769(9) 0.6781(5) 0.055(3) Uani 1 1 d . . . . .
C72 C 0.4991(14) 0.4454(9) 0.3646(5) 0.055(3) Uani 1 1 d . . . . .
H72A H 0.416098 0.472912 0.342704 0.083 Uiso 1 1 calc R U . . .
H72B H 0.589096 0.465843 0.337599 0.083 Uiso 1 1 calc R U . . .
H72C H 0.484747 0.479917 0.407365 0.083 Uiso 1 1 calc R U . . .
C73 C 0.6245(11) 0.2692(9) 0.4175(6) 0.050(2) Uani 1 1 d . . . . .
H73A H 0.597406 0.301762 0.460854 0.074 Uiso 1 1 calc R U . . .
H73B H 0.720843 0.288214 0.396781 0.074 Uiso 1 1 calc R U . . .
H73C H 0.627634 0.186684 0.422026 0.074 Uiso 1 1 calc R U . . .
C38 C 1.0300(16) 0.3999(14) 0.9126(6) 0.078(4) Uani 1 1 d . . . . .
H38A H 0.991021 0.353925 0.950771 0.117 Uiso 1 1 calc R U . . .
H38B H 1.042073 0.474342 0.926791 0.117 Uiso 1 1 calc R U . . .
H38C H 1.124793 0.362027 0.891647 0.117 Uiso 1 1 calc R U . . .
C32 C 1.0290(12) 0.5811(11) 0.7944(6) 0.058(3) Uani 1 1 d . . . . .
H32 H 1.004362 0.616734 0.752208 0.069 Uiso 1 1 calc R U . . .
C51 C -0.0807(15) 0.5100(11) 0.4343(6) 0.066(3) Uani 1 1 d . . . . .
H51A H -0.153844 0.573740 0.449683 0.100 Uiso 1 1 calc R U . . .
H51B H -0.037805 0.473947 0.471352 0.100 Uiso 1 1 calc R U . . .
H51C H -0.127090 0.454699 0.414985 0.100 Uiso 1 1 calc R U . . .
C45 C -0.0236(14) 0.5996(9) 0.3238(5) 0.057(3) Uani 1 1 d . . . . .
C6 C 0.2131(15) 1.0518(10) 0.7914(6) 0.065(3) Uani 1 1 d . . . . .
C40 C 0.0129(13) 0.5464(9) 0.2636(5) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.3733(13) 1.0050(10) 0.5648(6) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.302544 0.953541 0.583614 0.089 Uiso 1 1 calc R U . . .
H8B H 0.447259 0.966229 0.531216 0.089 Uiso 1 1 calc R U . . .
H8C H 0.322800 1.072064 0.545008 0.089 Uiso 1 1 calc R U . . .
C35 C 0.6269(14) 0.3682(11) 0.7866(7) 0.064(3) Uani 1 1 d . . . . .
H35 H 0.591404 0.430640 0.756736 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2375(16) 1.1777(10) 0.6739(6) 0.071(4) Uani 1 1 d . . . . .
H3 H 0.246039 1.222179 0.634171 0.085 Uiso 1 1 calc R U . . .
C10 C 0.1948(18) 0.9859(11) 0.8564(6) 0.081(4) Uani 1 1 d . . . . .
H10 H 0.256770 0.910950 0.850028 0.097 Uiso 1 1 calc R U . . .
C66 C 0.5598(18) -0.2159(10) 0.1122(7) 0.079(4) Uani 1 1 d . . . . .
H66A H 0.471766 -0.198092 0.092376 0.119 Uiso 1 1 calc R U . . .
H66B H 0.549065 -0.280601 0.143228 0.119 Uiso 1 1 calc R U . . .
H66C H 0.644541 -0.234623 0.077743 0.119 Uiso 1 1 calc R U . . .
C1 C 0.3192(12) 1.0182(8) 0.7381(5) 0.051(3) Uani 1 1 d . . . . .
C41 C -0.0493(17) 0.5889(11) 0.2078(6) 0.080(5) Uani 1 1 d . . . . .
C9 C 0.5428(18) 1.1332(11) 0.5961(7) 0.077(4) Uani 1 1 d . . . . .
H9A H 0.480952 1.203706 0.587579 0.115 Uiso 1 1 calc R U . . .
H9B H 0.608975 1.110394 0.555626 0.115 Uiso 1 1 calc R U . . .
H9C H 0.599924 1.145103 0.629684 0.115 Uiso 1 1 calc R U . . .
C44 C -0.1219(17) 0.6992(11) 0.3271(6) 0.083(5) Uani 1 1 d . . . . .
H44 H -0.150222 0.735728 0.367684 0.099 Uiso 1 1 calc R U . . .
C63 C 0.7455(14) 0.1150(13) 0.2009(7) 0.073(4) Uani 1 1 d . . . . .
H63 H 0.689570 0.150808 0.241754 0.088 Uiso 1 1 calc R U . . .
C34 C 1.1862(15) 0.5254(15) 0.7781(7) 0.081(4) Uani 1 1 d . . . . .
H34A H 1.221646 0.499057 0.818768 0.122 Uiso 1 1 calc R U . . .
H34B H 1.247096 0.580420 0.754698 0.122 Uiso 1 1 calc R U . . .
H34C H 1.191094 0.460827 0.750438 0.122 Uiso 1 1 calc R U . . .
C4 C 0.1332(17) 1.2128(12) 0.7253(7) 0.086(5) Uani 1 1 d . . . . .
H4 H 0.070364 1.281430 0.721158 0.103 Uiso 1 1 calc R U . . .
C54 C 0.4690(16) 0.1177(11) 0.0354(6) 0.072(4) Uani 1 1 d . . . . .
H54A H 0.566902 0.117898 0.045572 0.107 Uiso 1 1 calc R U . . .
H54B H 0.471293 0.133266 -0.011674 0.107 Uiso 1 1 calc R U . . .
H54C H 0.436817 0.043448 0.047626 0.107 Uiso 1 1 calc R U . . .
C14 C 0.6010(18) 0.8406(11) 0.9265(6) 0.076(4) Uani 1 1 d . . . . .
H14A H 0.706650 0.834996 0.911607 0.114 Uiso 1 1 calc R U . . .
H14B H 0.577486 0.862747 0.972303 0.114 Uiso 1 1 calc R U . . .
H14C H 0.551399 0.897556 0.899213 0.114 Uiso 1 1 calc R U . . .
C15 C 0.6440(15) 0.5895(10) 0.9669(6) 0.065(3) Uani 1 1 d . . . . .
H15A H 0.620190 0.514744 0.958872 0.097 Uiso 1 1 calc R U . . .
H15B H 0.617983 0.603720 1.013830 0.097 Uiso 1 1 calc R U . . .
H15C H 0.748857 0.591860 0.952590 0.097 Uiso 1 1 calc R U . . .
C13 C 0.3410(16) 0.7036(15) 0.9498(7) 0.088(5) Uani 1 1 d . . . . .
H13A H 0.287430 0.766649 0.927934 0.132 Uiso 1 1 calc R U . . .
H13B H 0.320291 0.713331 0.997227 0.132 Uiso 1 1 calc R U . . .
H13C H 0.310216 0.632153 0.940035 0.132 Uiso 1 1 calc R U . . .
C43 C -0.178(2) 0.7454(12) 0.2738(8) 0.100(6) Uani 1 1 d . . . . .
H43 H -0.241202 0.815089 0.277216 0.120 Uiso 1 1 calc R U . . .
C67 C 0.8286(15) -0.0597(15) 0.0874(7) 0.086(5) Uani 1 1 d . . . . .
H67A H 0.914483 -0.066129 0.108829 0.130 Uiso 1 1 calc R U . . .
H67B H 0.825124 0.009242 0.059237 0.130 Uiso 1 1 calc R U . . .
H67C H 0.834804 -0.125793 0.060792 0.130 Uiso 1 1 calc R U . . .
C50 C 0.107(2) 0.6404(12) 0.4119(8) 0.087(4) Uani 1 1 d . . . . .
H50A H 0.195859 0.655414 0.381803 0.130 Uiso 1 1 calc R U . . .
H50B H 0.131918 0.612479 0.454419 0.130 Uiso 1 1 calc R U . . .
H50C H 0.038789 0.710406 0.417674 0.130 Uiso 1 1 calc R U . . .
C12 C 0.250(2) 1.0474(16) 0.9076(8) 0.115(7) Uani 1 1 d . . . . .
H12A H 0.354055 1.052939 0.893567 0.172 Uiso 1 1 calc R U . . .
H12B H 0.235247 1.005092 0.949771 0.172 Uiso 1 1 calc R U . . .
H12C H 0.195753 1.123552 0.912459 0.172 Uiso 1 1 calc R U . . .
C48 C 0.078(2) 0.6064(16) 0.0921(7) 0.118(7) Uani 1 1 d . . . . .
H48A H 0.020357 0.679943 0.085776 0.177 Uiso 1 1 calc R U . . .
H48B H 0.105005 0.568585 0.050204 0.177 Uiso 1 1 calc R U . . .
H48C H 0.166534 0.617778 0.108303 0.177 Uiso 1 1 calc R U . . .
C60 C 0.344(2) -0.1121(14) 0.2328(9) 0.100(6) Uani 1 1 d . . . . .
H60 H 0.289173 -0.052415 0.262908 0.121 Uiso 1 1 calc R U . . .
C5 C 0.1177(18) 1.1507(13) 0.7824(7) 0.089(5) Uani 1 1 d . . . . .
H5 H 0.040795 1.174565 0.817051 0.107 Uiso 1 1 calc R U . . .
C46 C -0.015(2) 0.5309(13) 0.1434(6) 0.095(6) Uani 1 1 d . . . . .
H46 H 0.047723 0.457736 0.149763 0.114 Uiso 1 1 calc R U . . .
C37 C 0.686(2) 0.2679(16) 0.7449(9) 0.111(7) Uani 1 1 d . . . . .
H37A H 0.768489 0.286808 0.711936 0.166 Uiso 1 1 calc R U . . .
H37B H 0.609224 0.248004 0.722979 0.166 Uiso 1 1 calc R U . . .
H37C H 0.718549 0.203501 0.772654 0.166 Uiso 1 1 calc R U . . .
C36 C 0.4949(15) 0.3464(13) 0.8396(8) 0.084(5) Uani 1 1 d . . . . .
H36A H 0.520175 0.277217 0.865267 0.126 Uiso 1 1 calc R U . . .
H36B H 0.411866 0.337561 0.818516 0.126 Uiso 1 1 calc R U . . .
H36C H 0.468803 0.410595 0.868553 0.126 Uiso 1 1 calc R U . . .
C33 C 1.007(2) 0.6781(15) 0.8419(9) 0.097(5) Uani 1 1 d . . . . .
H33A H 0.903736 0.710148 0.849918 0.145 Uiso 1 1 calc R U . . .
H33B H 1.066423 0.736924 0.822671 0.145 Uiso 1 1 calc R U . . .
H33C H 1.036262 0.649034 0.883375 0.145 Uiso 1 1 calc R U . . .
C65 C 0.8886(16) 0.0647(18) 0.2181(8) 0.099(6) Uani 1 1 d . . . . .
H65A H 0.874955 -0.001544 0.247736 0.148 Uiso 1 1 calc R U . . .
H65B H 0.928693 0.120871 0.239681 0.148 Uiso 1 1 calc R U . . .
H65C H 0.956251 0.041498 0.178046 0.148 Uiso 1 1 calc R U . . .
C61 C 0.2413(17) -0.1332(17) 0.1865(11) 0.112(7) Uani 1 1 d . . . . .
H61A H 0.215669 -0.062925 0.161726 0.168 Uiso 1 1 calc R U . . .
H61B H 0.152386 -0.158380 0.212025 0.168 Uiso 1 1 calc R U . . .
H61C H 0.290098 -0.191694 0.155951 0.168 Uiso 1 1 calc R U . . .
C11 C 0.040(2) 0.9637(13) 0.8825(10) 0.118(7) Uani 1 1 d . . . . .
H11A H -0.022433 1.035688 0.892457 0.177 Uiso 1 1 calc R U . . .
H11B H 0.037579 0.915463 0.922567 0.177 Uiso 1 1 calc R U . . .
H11C H 0.002989 0.925465 0.849516 0.177 Uiso 1 1 calc R U . . .
C53 C 0.1560(16) 0.2249(16) 0.0632(7) 0.098(6) Uani 1 1 d . . . . .
H53A H 0.119270 0.154644 0.081512 0.146 Uiso 1 1 calc R U . . .
H53B H 0.159945 0.228793 0.015560 0.146 Uiso 1 1 calc R U . . .
H53C H 0.090644 0.289892 0.082641 0.146 Uiso 1 1 calc R U . . .
C42 C -0.144(2) 0.6909(13) 0.2144(7) 0.098(6) Uani 1 1 d . . . . .
H42 H -0.185264 0.723216 0.177842 0.118 Uiso 1 1 calc R U . . .
C64 C 0.7560(19) 0.2088(16) 0.1506(11) 0.112(7) Uani 1 1 d . . . . .
H64A H 0.811567 0.264614 0.163786 0.168 Uiso 1 1 calc R U . . .
H64B H 0.657791 0.245041 0.146411 0.168 Uiso 1 1 calc R U . . .
H64C H 0.805655 0.178589 0.108376 0.168 Uiso 1 1 calc R U . . .
C52 C 0.404(2) 0.3684(13) 0.0619(8) 0.107(7) Uani 1 1 d . . . . .
H52A H 0.338920 0.425171 0.088964 0.160 Uiso 1 1 calc R U . . .
H52B H 0.403463 0.388577 0.015467 0.160 Uiso 1 1 calc R U . . .
H52C H 0.503704 0.365793 0.070872 0.160 Uiso 1 1 calc R U . . .
C62 C 0.386(3) -0.2176(15) 0.2773(9) 0.151(12) Uani 1 1 d . . . . .
H62A H 0.440028 -0.278789 0.249719 0.227 Uiso 1 1 calc R U . . .
H62B H 0.297504 -0.243097 0.302853 0.227 Uiso 1 1 calc R U . . .
H62C H 0.447620 -0.197088 0.307042 0.227 Uiso 1 1 calc R U . . .
C47 C -0.146(2) 0.5044(14) 0.1210(10) 0.116(7) Uani 1 1 d . . . . .
H47A H -0.189796 0.447053 0.150836 0.174 Uiso 1 1 calc R U . . .
H47B H -0.118331 0.475299 0.076693 0.174 Uiso 1 1 calc R U . . .
H47C H -0.215743 0.573146 0.120418 0.174 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C18 1.906(9) . ?
Ni1 C29 1.909(9) . ?
Ni1 Si1 2.147(2) . ?
Ni1 Cl1 2.259(2) . ?
Ni2 C57 1.885(9) . ?
Ni2 C68 1.900(8) . ?
Ni2 Si3 2.145(2) . ?
Ni2 Cl2 2.254(2) . ?
Si1 O1 1.625(6) . ?
Si1 O4 1.680(7) . ?
Si1 O2 1.682(6) . ?
Si3 O6 1.611(7) . ?
Si3 O9 1.689(6) . ?
Si3 O7 1.691(7) . ?
Si2 O1 1.624(6) . ?
Si2 C13 1.849(15) . ?
Si2 C14 1.861(13) . ?
Si2 C15 1.878(12) . ?
Si4 O6 1.634(7) . ?
Si4 C54 1.836(13) . ?
Si4 C53 1.856(15) . ?
Si4 C52 1.859(16) . ?
O4 C16 1.340(11) . ?
O7 C56 1.332(11) . ?
O9 C55 1.314(11) . ?
O2 C17 1.334(11) . ?
O5 C16 1.199(12) . ?
N9 C68 1.361(11) . ?
N9 C69 1.406(11) . ?
N9 C71 1.477(11) . ?
N2 C18 1.358(11) . ?
N2 C20 1.403(11) . ?
N2 C24 1.478(11) . ?
N7 C57 1.349(13) . ?
N7 C59 1.395(13) . ?
N7 C63 1.480(16) . ?
N1 C17 1.372(12) . ?
N1 C16 1.421(12) . ?
N1 C1 1.449(11) . ?
O8 C56 1.204(13) . ?
O3 C17 1.228(11) . ?
N3 C18 1.344(10) . ?
N3 C19 1.400(10) . ?
N3 C21 1.475(10) . ?
O10 C55 1.241(12) . ?
N4 C29 1.350(12) . ?
N4 C30 1.411(12) . ?
N4 C32 1.472(14) . ?
N10 C68 1.352(11) . ?
N10 C70 1.390(10) . ?
N10 C74 1.489(11) . ?
N6 C55 1.390(14) . ?
N6 C56 1.413(13) . ?
N6 C40 1.430(11) . ?
N5 C29 1.345(12) . ?
N5 C31 1.399(13) . ?
N5 C35 1.451(14) . ?
N8 C57 1.348(12) . ?
N8 C58 1.401(13) . ?
N8 C60 1.472(18) . ?
C21 C22 1.521(13) . ?
C21 C23 1.532(12) . ?
C21 H21 1.0000 . ?
C20 C19 1.356(12) . ?
C20 C28 1.499(12) . ?
C70 C69 1.359(12) . ?
C70 C78 1.500(13) . ?
C69 C77 1.476(12) . ?
C24 C26 1.528(14) . ?
C24 C25 1.533(13) . ?
C24 H24 1.0000 . ?
C19 C27 1.510(11) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C71 C72 1.515(13) . ?
C71 C73 1.550(13) . ?
C71 H71 1.0000 . ?
C49 C51 1.496(16) . ?
C49 C45 1.508(15) . ?
C49 C50 1.516(18) . ?
C49 H49 1.0000 . ?
C74 C76 1.527(12) . ?
C74 C75 1.540(13) . ?
C74 H74 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C30 1.337(17) . ?
C31 C39 1.511(15) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C7 C2 1.507(15) . ?
C7 C9 1.509(18) . ?
C7 C8 1.556(14) . ?
C7 H7 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C59 C58 1.307(16) . ?
C59 C67 1.536(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C58 C66 1.517(15) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 C38 1.470(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2 C1 1.384(15) . ?
C2 C3 1.408(15) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32 C34 1.522(18) . ?
C32 C33 1.534(19) . ?
C32 H32 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C45 C44 1.398(15) . ?
C45 C40 1.401(15) . ?
C6 C1 1.389(15) . ?
C6 C5 1.404(16) . ?
C6 C10 1.513(17) . ?
C40 C41 1.423(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C35 C37 1.50(2) . ?
C35 C36 1.543(19) . ?
C35 H35 1.0000 . ?
C3 C4 1.356(19) . ?
C3 H3 0.9500 . ?
C10 C11 1.52(2) . ?
C10 C12 1.53(2) . ?
C10 H10 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C41 C42 1.403(17) . ?
C41 C46 1.507(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C44 C43 1.365(19) . ?
C44 H44 0.9500 . ?
C63 C64 1.48(2) . ?
C63 C65 1.49(2) . ?
C63 H63 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C43 C42 1.39(2) . ?
C43 H43 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C48 C46 1.57(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C60 C61 1.53(2) . ?
C60 C62 1.56(3) . ?
C60 H60 1.0000 . ?
C5 H5 0.9500 . ?
C46 C47 1.47(2) . ?
C46 H46 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C42 H42 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Ni1 C29 176.5(4) . . ?
C18 Ni1 Si1 85.5(3) . . ?
C29 Ni1 Si1 91.3(3) . . ?
C18 Ni1 Cl1 91.9(3) . . ?
C29 Ni1 Cl1 91.3(3) . . ?
Si1 Ni1 Cl1 176.40(11) . . ?
C57 Ni2 C68 175.5(4) . . ?
C57 Ni2 Si3 90.8(3) . . ?
C68 Ni2 Si3 85.9(3) . . ?
C57 Ni2 Cl2 90.7(3) . . ?
C68 Ni2 Cl2 92.7(3) . . ?
Si3 Ni2 Cl2 176.16(12) . . ?
O1 Si1 O4 103.4(4) . . ?
O1 Si1 O2 103.0(3) . . ?
O4 Si1 O2 98.2(3) . . ?
O1 Si1 Ni1 119.9(3) . . ?
O4 Si1 Ni1 114.9(2) . . ?
O2 Si1 Ni1 114.7(3) . . ?
O6 Si3 O9 103.9(4) . . ?
O6 Si3 O7 103.6(4) . . ?
O9 Si3 O7 98.1(3) . . ?
O6 Si3 Ni2 119.1(3) . . ?
O9 Si3 Ni2 114.4(2) . . ?
O7 Si3 Ni2 115.1(3) . . ?
O1 Si2 C13 108.1(6) . . ?
O1 Si2 C14 108.7(5) . . ?
C13 Si2 C14 112.0(8) . . ?
O1 Si2 C15 108.4(4) . . ?
C13 Si2 C15 110.0(7) . . ?
C14 Si2 C15 109.5(6) . . ?
O6 Si4 C54 108.9(5) . . ?
O6 Si4 C53 108.0(6) . . ?
C54 Si4 C53 109.3(7) . . ?
O6 Si4 C52 108.6(7) . . ?
C54 Si4 C52 110.4(7) . . ?
C53 Si4 C52 111.7(9) . . ?
C16 O4 Si1 128.7(6) . . ?
C56 O7 Si3 128.2(7) . . ?
C55 O9 Si3 128.6(7) . . ?
C17 O2 Si1 127.9(6) . . ?
Si3 O6 Si4 158.3(5) . . ?
Si2 O1 Si1 154.9(5) . . ?
C68 N9 C69 110.8(7) . . ?
C68 N9 C71 120.7(7) . . ?
C69 N9 C71 128.1(7) . . ?
C18 N2 C20 109.9(7) . . ?
C18 N2 C24 120.9(7) . . ?
C20 N2 C24 128.9(7) . . ?
C57 N7 C59 110.0(9) . . ?
C57 N7 C63 120.0(9) . . ?
C59 N7 C63 129.8(9) . . ?
C17 N1 C16 125.5(7) . . ?
C17 N1 C1 118.4(8) . . ?
C16 N1 C1 116.1(9) . . ?
C18 N3 C19 110.7(7) . . ?
C18 N3 C21 120.6(7) . . ?
C19 N3 C21 128.4(7) . . ?
C29 N4 C30 110.6(9) . . ?
C29 N4 C32 121.1(8) . . ?
C30 N4 C32 128.2(9) . . ?
C68 N10 C70 111.8(7) . . ?
C68 N10 C74 118.9(7) . . ?
C70 N10 C74 128.8(7) . . ?
C55 N6 C56 124.6(7) . . ?
C55 N6 C40 118.6(9) . . ?
C56 N6 C40 116.7(9) . . ?
O5 C16 O4 121.9(9) . . ?
O5 C16 N1 120.1(8) . . ?
O4 C16 N1 117.9(9) . . ?
C29 N5 C31 109.4(9) . . ?
C29 N5 C35 121.3(8) . . ?
C31 N5 C35 128.9(9) . . ?
C57 N8 C58 110.4(9) . . ?
C57 N8 C60 121.1(9) . . ?
C58 N8 C60 128.2(9) . . ?
N3 C21 C22 113.9(7) . . ?
N3 C21 C23 109.5(7) . . ?
C22 C21 C23 113.0(7) . . ?
N3 C21 H21 106.6 . . ?
C22 C21 H21 106.6 . . ?
C23 C21 H21 106.6 . . ?
O8 C56 O7 121.3(10) . . ?
O8 C56 N6 119.5(8) . . ?
O7 C56 N6 119.1(9) . . ?
C19 C20 N2 106.8(7) . . ?
C19 C20 C28 128.9(8) . . ?
N2 C20 C28 124.3(8) . . ?
C69 C70 N10 106.5(7) . . ?
C69 C70 C78 128.5(8) . . ?
N10 C70 C78 124.9(8) . . ?
C70 C69 N9 106.2(7) . . ?
C70 C69 C77 128.6(8) . . ?
N9 C69 C77 125.2(8) . . ?
N2 C24 C26 110.8(8) . . ?
N2 C24 C25 114.1(8) . . ?
C26 C24 C25 112.1(8) . . ?
N2 C24 H24 106.4 . . ?
C26 C24 H24 106.4 . . ?
C25 C24 H24 106.4 . . ?
O10 C55 O9 122.2(10) . . ?
O10 C55 N6 118.8(9) . . ?
O9 C55 N6 118.9(8) . . ?
C20 C19 N3 106.5(7) . . ?
C20 C19 C27 128.7(8) . . ?
N3 C19 C27 124.8(7) . . ?
N10 C68 N9 104.6(7) . . ?
N10 C68 Ni2 125.9(6) . . ?
N9 C68 Ni2 128.8(6) . . ?
C69 C77 H77A 109.5 . . ?
C69 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C69 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N9 C71 C72 114.6(8) . . ?
N9 C71 C73 109.9(8) . . ?
C72 C71 C73 112.8(8) . . ?
N9 C71 H71 106.3 . . ?
C72 C71 H71 106.3 . . ?
C73 C71 H71 106.3 . . ?
C51 C49 C45 110.8(10) . . ?
C51 C49 C50 110.5(11) . . ?
C45 C49 C50 110.4(10) . . ?
C51 C49 H49 108.3 . . ?
C45 C49 H49 108.3 . . ?
C50 C49 H49 108.3 . . ?
N10 C74 C76 110.9(7) . . ?
N10 C74 C75 113.5(7) . . ?
C76 C74 C75 112.8(8) . . ?
N10 C74 H74 106.4 . . ?
C76 C74 H74 106.4 . . ?
C75 C74 H74 106.4 . . ?
C70 C78 H78A 109.5 . . ?
C70 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C70 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C18 N2 106.1(7) . . ?
N3 C18 Ni1 125.3(6) . . ?
N2 C18 Ni1 128.1(6) . . ?
C30 C31 N5 108.5(8) . . ?
C30 C31 C39 127.5(10) . . ?
N5 C31 C39 124.0(11) . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C2 C7 C9 111.9(10) . . ?
C2 C7 C8 109.3(9) . . ?
C9 C7 C8 112.1(10) . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
O3 C17 O2 122.4(9) . . ?
O3 C17 N1 118.8(8) . . ?
O2 C17 N1 118.8(7) . . ?
N4 C29 N5 106.1(8) . . ?
N4 C29 Ni1 125.6(7) . . ?
N5 C29 Ni1 128.2(7) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C58 C59 N7 107.9(9) . . ?
C58 C59 C67 130.2(11) . . ?
N7 C59 C67 121.7(12) . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C59 C58 N8 106.8(9) . . ?
C59 C58 C66 130.8(11) . . ?
N8 C58 C66 122.4(12) . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C30 N4 105.3(9) . . ?
C31 C30 C38 129.3(10) . . ?
N4 C30 C38 125.2(12) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N8 C57 N7 105.0(8) . . ?
N8 C57 Ni2 127.2(7) . . ?
N7 C57 Ni2 127.7(7) . . ?
C1 C2 C3 116.5(10) . . ?
C1 C2 C7 123.8(9) . . ?
C3 C2 C7 119.7(10) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C32 C34 112.3(11) . . ?
N4 C32 C33 112.8(11) . . ?
C34 C32 C33 113.9(12) . . ?
N4 C32 H32 105.7 . . ?
C34 C32 H32 105.7 . . ?
C33 C32 H32 105.7 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C45 C40 117.5(10) . . ?
C44 C45 C49 120.1(10) . . ?
C40 C45 C49 122.4(9) . . ?
C1 C6 C5 116.7(11) . . ?
C1 C6 C10 123.3(10) . . ?
C5 C6 C10 120.0(11) . . ?
C45 C40 C41 122.2(9) . . ?
C45 C40 N6 120.3(9) . . ?
C41 C40 N6 117.5(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C35 C37 108.9(12) . . ?
N5 C35 C36 114.1(11) . . ?
C37 C35 C36 113.0(12) . . ?
N5 C35 H35 106.8 . . ?
C37 C35 H35 106.8 . . ?
C36 C35 H35 106.8 . . ?
C4 C3 C2 121.5(11) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C6 C10 C11 114.2(14) . . ?
C6 C10 C12 110.1(14) . . ?
C11 C10 C12 109.2(14) . . ?
C6 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C58 C66 H66A 109.5 . . ?
C58 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C58 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C6 C1 C2 123.2(9) . . ?
C6 C1 N1 118.3(9) . . ?
C2 C1 N1 118.4(9) . . ?
C42 C41 C40 117.1(11) . . ?
C42 C41 C46 120.0(11) . . ?
C40 C41 C46 123.0(10) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C43 C44 C45 121.9(11) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
N7 C63 C64 112.6(13) . . ?
N7 C63 C65 113.6(13) . . ?
C64 C63 C65 113.9(13) . . ?
N7 C63 H63 105.2 . . ?
C64 C63 H63 105.2 . . ?
C65 C63 H63 105.2 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 C4 C5 120.5(11) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C44 C43 C42 120.3(11) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C59 C67 H67A 109.5 . . ?
C59 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C59 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C60 C61 114.7(15) . . ?
N8 C60 C62 108.2(18) . . ?
C61 C60 C62 113.9(15) . . ?
N8 C60 H60 106.5 . . ?
C61 C60 H60 106.5 . . ?
C62 C60 H60 106.5 . . ?
C4 C5 C6 121.4(12) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C47 C46 C41 112.9(15) . . ?
C47 C46 C48 112.9(15) . . ?
C41 C46 C48 108.2(15) . . ?
C47 C46 H46 107.5 . . ?
C41 C46 H46 107.5 . . ?
C48 C46 H46 107.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C53 H53A 109.5 . . ?
Si4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C43 C42 C41 120.9(12) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_refine_diff_density_max         2.050
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1851392'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H50 N4 Ni O'
_chemical_formula_sum            'C35 H50 N4 Ni O'
_chemical_formula_weight         601.50

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.2787(2)
_cell_length_b                   15.5439(3)
_cell_length_c                   21.1529(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3379.62(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6271
_cell_measurement_theta_min      3.4770
_cell_measurement_theta_max      73.3690

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    1.058
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.01239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            13322
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         69.965
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6330
_reflns_number_gt                5748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.980

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.0428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2183 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.040(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6330
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.33020(5) 0.89491(3) 0.86755(2) 0.02984(14) Uani 1 1 d . . . . .
O1 O 0.1502(2) 0.89622(13) 0.85435(9) 0.0357(4) Uani 1 1 d . . . . .
N1 N 0.3250(3) 0.70536(14) 0.87000(12) 0.0343(5) Uani 1 1 d . . . . .
C35 C 0.1579(4) 0.9006(2) 0.72153(15) 0.0452(7) Uani 1 1 d . . . . .
H35 H 0.099061 0.862048 0.741457 0.054 Uiso 1 1 calc R U . . .
N4 N 0.5533(2) 1.01119(15) 0.89221(11) 0.0291(5) Uani 1 1 d . . . . .
C12 C 0.5010(3) 0.94203(17) 0.86187(14) 0.0292(6) Uani 1 1 d . . . . .
N6 N 0.6028(2) 0.91094(15) 0.82635(11) 0.0322(5) Uani 1 1 d . . . . .
C24 C 0.1602(3) 1.05118(18) 0.85641(14) 0.0337(6) Uani 1 1 d . . . . .
C1 C 0.3530(3) 0.77925(18) 0.90167(13) 0.0304(6) Uani 1 1 d . . . . .
C23 C 0.1984(3) 0.96796(19) 0.82753(15) 0.0332(6) Uani 1 1 d . . . . .
C14 C 0.6845(3) 1.02249(19) 0.87661(14) 0.0340(6) Uani 1 1 d . . . . .
N11 N 0.3936(3) 0.75178(18) 0.95911(12) 0.0369(6) Uani 1 1 d . . . . .
C30 C 0.2209(3) 0.96380(19) 0.75763(16) 0.0373(7) Uani 1 1 d . . . . .
C2 C 0.3498(3) 0.6329(2) 0.90710(17) 0.0409(8) Uani 1 1 d . . . . .
C3 C 0.3941(4) 0.6618(2) 0.96290(19) 0.0474(9) Uani 1 1 d . . . . .
C26 C 0.0999(4) 1.1308(2) 0.95208(19) 0.0475(9) Uani 1 1 d . . . . .
H26 H 0.086491 1.131841 0.996510 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0812(4) 1.2047(3) 0.9168(2) 0.0538(10) Uani 1 1 d . . . . .
H27 H 0.056395 1.256792 0.936965 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1379(3) 1.1271(2) 0.82247(18) 0.0420(8) Uani 1 1 d . . . . .
H29 H 0.149765 1.127149 0.777937 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4731(3) 1.0661(2) 0.93314(16) 0.0372(7) Uani 1 1 d . . . . .
H18 H 0.385695 1.038114 0.935779 0.045 Uiso 1 1 calc R U . . .
C28 C 0.0988(4) 1.2022(2) 0.85240(19) 0.0492(9) Uani 1 1 d . . . . .
H28 H 0.084028 1.252573 0.828043 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7151(3) 0.9595(2) 0.83535(15) 0.0357(7) Uani 1 1 d . . . . .
C31 C 0.3062(3) 1.0188(2) 0.72614(16) 0.0400(7) Uani 1 1 d . . . . .
H31 H 0.351765 1.061415 0.749512 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7714(3) 1.0914(2) 0.90263(17) 0.0477(8) Uani 1 1 d . . . . .
H22A H 0.789698 1.079518 0.947254 0.072 Uiso 1 1 calc R U . . .
H22B H 0.728190 1.147333 0.898806 0.072 Uiso 1 1 calc R U . . .
H22C H 0.853220 1.092334 0.878826 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8433(3) 0.9447(3) 0.80352(17) 0.0485(8) Uani 1 1 d . . . . .
H21A H 0.902989 0.991715 0.814127 0.073 Uiso 1 1 calc R U . . .
H21B H 0.830698 0.942703 0.757624 0.073 Uiso 1 1 calc R U . . .
H21C H 0.880270 0.889997 0.817985 0.073 Uiso 1 1 calc R U . . .
C25 C 0.1382(3) 1.0547(2) 0.92260(16) 0.0389(7) Uani 1 1 d . . . . .
H25 H 0.149903 1.004268 0.947292 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1805(4) 0.8936(3) 0.65749(17) 0.0567(9) Uani 1 1 d . . . . .
H34 H 0.138610 0.849553 0.633982 0.068 Uiso 1 1 calc R U . . .
C32 C 0.3260(4) 1.0127(2) 0.66181(17) 0.0507(9) Uani 1 1 d . . . . .
H32 H 0.383116 1.051987 0.641481 0.061 Uiso 1 1 calc R U . . .
C9 C 0.574(2) 0.8225(17) 1.0078(13) 0.046(5) Uani 0.531(10) 1 d . . P A 1
H9A H 0.627719 0.770449 1.004736 0.070 Uiso 0.531(10) 1 calc R U P A 1
H9B H 0.600903 0.855868 1.044911 0.070 Uiso 0.531(10) 1 calc R U P A 1
H9C H 0.585653 0.857300 0.969627 0.070 Uiso 0.531(10) 1 calc R U P A 1
C10 C 0.3235(5) 0.5419(2) 0.8874(2) 0.0650(12) Uani 1 1 d . . . . .
H10A H 0.345128 0.502923 0.922324 0.098 Uiso 1 1 calc R U . . .
H10B H 0.376828 0.527626 0.850512 0.098 Uiso 1 1 calc R U . . .
H10C H 0.231229 0.535580 0.876665 0.098 Uiso 1 1 calc R U . . .
C16 C 0.6005(4) 0.8499(3) 0.71809(17) 0.0532(9) Uani 1 1 d . . . . .
H16A H 0.541586 0.896633 0.705936 0.080 Uiso 1 1 calc R U . . .
H16B H 0.577722 0.797696 0.694546 0.080 Uiso 1 1 calc R U . . .
H16C H 0.690289 0.866304 0.708332 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2686(4) 0.7076(2) 0.80627(15) 0.0478(9) Uani 1 1 d . . . . .
H4 H 0.273965 0.768912 0.792141 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2642(4) 0.9507(3) 0.62681(18) 0.0555(9) Uani 1 1 d . . . . .
H33 H 0.278090 0.946608 0.582514 0.067 Uiso 1 1 calc R U . . .
C20 C 0.4512(4) 1.1547(2) 0.9045(2) 0.0506(9) Uani 1 1 d . . . . .
H20A H 0.533085 1.186974 0.904929 0.076 Uiso 1 1 calc R U . . .
H20B H 0.385702 1.185646 0.929298 0.076 Uiso 1 1 calc R U . . .
H20C H 0.420773 1.148432 0.860848 0.076 Uiso 1 1 calc R U . . .
C7 C 0.4289(7) 0.7967(6) 1.0145(3) 0.0364(16) Uani 0.531(10) 1 d . . P A 1
H7 H 0.423045 0.754995 1.050406 0.044 Uiso 0.531(10) 1 calc R U P A 1
C19 C 0.5259(4) 1.0700(3) 1.00070(17) 0.0533(10) Uani 1 1 d . . . . .
H19A H 0.544190 1.011615 1.015672 0.080 Uiso 1 1 calc R U . . .
H19B H 0.461123 1.096968 1.028347 0.080 Uiso 1 1 calc R U . . .
H19C H 0.606182 1.104028 1.001359 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5877(4) 0.8329(2) 0.78827(17) 0.0437(8) Uani 1 1 d . . . . .
H15 H 0.496429 0.812744 0.795141 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4287(5) 0.6122(4) 1.0210(2) 0.0746(14) Uani 1 1 d . . . . .
H11A H 0.359628 0.618877 1.052518 0.112 Uiso 1 1 calc R U . . .
H11B H 0.510804 0.633974 1.038225 0.112 Uiso 1 1 calc R U . . .
H11C H 0.438315 0.551215 1.010213 0.112 Uiso 1 1 calc R U . . .
C5 C 0.1255(5) 0.6854(3) 0.8071(2) 0.0658(12) Uani 1 1 d . . . . .
H5A H 0.114060 0.626785 0.823219 0.099 Uiso 1 1 calc R U . . .
H5B H 0.090566 0.688999 0.764030 0.099 Uiso 1 1 calc R U . . .
H5C H 0.079072 0.725941 0.834426 0.099 Uiso 1 1 calc R U . . .
C6 C 0.3476(7) 0.6559(3) 0.7586(2) 0.0844(17) Uani 1 1 d . . . . .
H6A H 0.440573 0.664674 0.766412 0.127 Uiso 1 1 calc R U . . .
H6B H 0.326187 0.674993 0.715649 0.127 Uiso 1 1 calc R U . . .
H6C H 0.326698 0.594623 0.762934 0.127 Uiso 1 1 calc R U . . .
C17 C 0.6752(6) 0.7613(3) 0.8122(2) 0.0761(14) Uani 1 1 d . . . . .
H17A H 0.766435 0.778457 0.807364 0.114 Uiso 1 1 calc R U . . .
H17B H 0.659065 0.708885 0.787665 0.114 Uiso 1 1 calc R U . . .
H17C H 0.656649 0.750397 0.856888 0.114 Uiso 1 1 calc R U . . .
C8 C 0.3357(7) 0.8685(4) 1.0285(3) 0.047(2) Uani 0.531(10) 1 d . . P A 1
H8A H 0.334523 0.908876 0.992883 0.070 Uiso 0.531(10) 1 calc R U P A 1
H8B H 0.363323 0.898643 1.066852 0.070 Uiso 0.531(10) 1 calc R U P A 1
H8C H 0.248232 0.844828 1.034722 0.070 Uiso 0.531(10) 1 calc R U P A 1
C8A C 0.3605(8) 0.8224(5) 1.0644(4) 0.047(2) Uiso 0.469(10) 1 d . . P A 2
H8A1 H 0.267286 0.822773 1.054604 0.071 Uiso 0.469(10) 1 calc R U P A 2
H8A2 H 0.381432 0.872001 1.091191 0.071 Uiso 0.469(10) 1 calc R U P A 2
H8A3 H 0.382567 0.769221 1.086809 0.071 Uiso 0.469(10) 1 calc R U P A 2
C7A C 0.4404(9) 0.8278(6) 1.0017(4) 0.035(2) Uiso 0.469(10) 1 d . . P A 2
H7A H 0.418854 0.883161 0.980000 0.042 Uiso 0.469(10) 1 calc R U P A 2
C9A C 0.581(3) 0.826(2) 1.0146(15) 0.056(8) Uiso 0.469(10) 1 d . . P A 2
H9A1 H 0.601092 0.776240 1.041224 0.084 Uiso 0.469(10) 1 calc R U P A 2
H9A2 H 0.605970 0.878941 1.036462 0.084 Uiso 0.469(10) 1 calc R U P A 2
H9A3 H 0.628349 0.821558 0.974596 0.084 Uiso 0.469(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.871(2) . ?
Ni1 C12 1.906(3) . ?
Ni1 C1 1.951(3) . ?
Ni1 C23 1.960(3) . ?
O1 C23 1.346(3) . ?
N1 C1 1.360(4) . ?
N1 C2 1.396(4) . ?
N1 C4 1.468(4) . ?
C35 C34 1.379(5) . ?
C35 C30 1.403(5) . ?
N4 C12 1.363(4) . ?
N4 C14 1.399(4) . ?
N4 C18 1.470(4) . ?
C12 N6 1.375(4) . ?
N6 C13 1.392(4) . ?
N6 C15 1.465(4) . ?
C24 C29 1.400(4) . ?
C24 C25 1.419(5) . ?
C24 C23 1.484(4) . ?
C1 N11 1.354(4) . ?
C23 C30 1.498(5) . ?
C14 C13 1.349(4) . ?
C14 C22 1.499(4) . ?
N11 C3 1.400(5) . ?
N11 C7 1.411(7) . ?
N11 C7A 1.561(9) . ?
C30 C31 1.394(5) . ?
C2 C3 1.343(6) . ?
C2 C10 1.499(5) . ?
C3 C11 1.493(5) . ?
C26 C27 1.383(6) . ?
C26 C25 1.393(5) . ?
C27 C28 1.375(6) . ?
C29 C28 1.387(5) . ?
C18 C20 1.520(5) . ?
C18 C19 1.530(5) . ?
C13 C21 1.498(5) . ?
C31 C32 1.379(5) . ?
C34 C33 1.395(6) . ?
C32 C33 1.372(6) . ?
C9 C7 1.55(2) . ?
C16 C15 1.514(5) . ?
C4 C5 1.511(6) . ?
C4 C6 1.525(6) . ?
C7 C8 1.500(10) . ?
C15 C17 1.517(6) . ?
C8A C7A 1.563(12) . ?
C7A C9A 1.47(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 C12 153.79(11) . . ?
O1 Ni1 C1 100.58(11) . . ?
C12 Ni1 C1 105.48(12) . . ?
O1 Ni1 C23 41.05(10) . . ?
C12 Ni1 C23 112.76(12) . . ?
C1 Ni1 C23 140.94(13) . . ?
C23 O1 Ni1 73.01(16) . . ?
C1 N1 C2 111.5(3) . . ?
C1 N1 C4 121.0(2) . . ?
C2 N1 C4 127.4(3) . . ?
C34 C35 C30 120.8(3) . . ?
C12 N4 C14 111.6(2) . . ?
C12 N4 C18 121.0(3) . . ?
C14 N4 C18 127.4(3) . . ?
N4 C12 N6 103.6(2) . . ?
N4 C12 Ni1 129.6(2) . . ?
N6 C12 Ni1 126.8(2) . . ?
C12 N6 C13 111.4(2) . . ?
C12 N6 C15 120.8(3) . . ?
C13 N6 C15 127.7(3) . . ?
C29 C24 C25 116.6(3) . . ?
C29 C24 C23 124.5(3) . . ?
C25 C24 C23 118.8(3) . . ?
N11 C1 N1 103.9(2) . . ?
N11 C1 Ni1 131.3(2) . . ?
N1 C1 Ni1 124.8(2) . . ?
O1 C23 C24 116.8(3) . . ?
O1 C23 C30 115.9(3) . . ?
C24 C23 C30 119.0(3) . . ?
O1 C23 Ni1 65.94(15) . . ?
C24 C23 Ni1 120.7(2) . . ?
C30 C23 Ni1 107.1(2) . . ?
C13 C14 N4 106.6(3) . . ?
C13 C14 C22 128.1(3) . . ?
N4 C14 C22 125.3(3) . . ?
C1 N11 C3 111.5(3) . . ?
C1 N11 C7 131.9(5) . . ?
C3 N11 C7 116.4(5) . . ?
C1 N11 C7A 112.0(4) . . ?
C3 N11 C7A 136.2(5) . . ?
C31 C30 C35 117.4(3) . . ?
C31 C30 C23 122.8(3) . . ?
C35 C30 C23 119.8(3) . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 C10 128.4(3) . . ?
N1 C2 C10 124.9(3) . . ?
C2 C3 N11 106.4(3) . . ?
C2 C3 C11 129.1(4) . . ?
N11 C3 C11 124.3(4) . . ?
C27 C26 C25 120.2(3) . . ?
C28 C27 C26 119.5(3) . . ?
C28 C29 C24 121.5(3) . . ?
N4 C18 C20 112.0(3) . . ?
N4 C18 C19 112.0(3) . . ?
C20 C18 C19 112.9(3) . . ?
C27 C28 C29 120.9(4) . . ?
C14 C13 N6 106.8(3) . . ?
C14 C13 C21 127.4(3) . . ?
N6 C13 C21 125.8(3) . . ?
C32 C31 C30 121.5(3) . . ?
C26 C25 C24 121.3(3) . . ?
C35 C34 C33 120.7(4) . . ?
C33 C32 C31 120.8(4) . . ?
N1 C4 C5 111.7(3) . . ?
N1 C4 C6 112.6(4) . . ?
C5 C4 C6 113.9(4) . . ?
C32 C33 C34 118.8(3) . . ?
N11 C7 C8 111.5(5) . . ?
N11 C7 C9 107.4(11) . . ?
C8 C7 C9 116.1(12) . . ?
N6 C15 C16 112.7(3) . . ?
N6 C15 C17 111.2(3) . . ?
C16 C15 C17 113.8(3) . . ?
C9A C7A N11 113.3(14) . . ?
C9A C7A C8A 110.9(15) . . ?
N11 C7A C8A 106.7(7) . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_compound_3a
_database_code_depnum_ccdc_archive 'CCDC 1851389'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H66 Cl N5 Ni O5 Si2'
_chemical_formula_sum            'C39 H66 Cl N5 Ni O5 Si2'
_chemical_formula_weight         835.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.8284(2)
_cell_length_b                   14.3306(2)
_cell_length_c                   24.1972(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.600(2)
_cell_angle_gamma                90
_cell_volume                     4640.30(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8770
_cell_measurement_theta_min      3.2800
_cell_measurement_theta_max      73.2920

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    1.972
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            18884
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.366
_diffrn_reflns_theta_max         69.984
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8759
_reflns_number_gt                7304
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+1.5097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8759
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.00446(2) 0.25703(2) 0.12130(2) 0.02923(10) Uani 1 1 d . . . . .
Cl1 Cl 0.11443(4) 0.36792(4) 0.13401(2) 0.04256(13) Uani 1 1 d . . . . .
Si1 Si -0.11504(4) 0.14960(4) 0.11345(2) 0.03140(12) Uani 1 1 d . . . . .
Si2 Si -0.34478(4) 0.15990(4) 0.04289(3) 0.04138(15) Uani 1 1 d . . . . .
N5 N 0.12441(11) 0.16012(11) 0.22017(6) 0.0295(3) Uani 1 1 d . . . . .
O3 O -0.13792(10) 0.12016(9) 0.17695(6) 0.0337(3) Uani 1 1 d . . . . .
O2 O -0.08061(11) 0.04242(10) 0.09596(6) 0.0378(3) Uani 1 1 d . . . . .
N2 N -0.11844(12) 0.35720(11) 0.02108(7) 0.0339(4) Uani 1 1 d . . . . .
N1 N -0.12578(11) -0.04093(11) 0.16801(6) 0.0286(3) Uani 1 1 d . . . . .
O5 O -0.18118(13) 0.02580(10) 0.23904(7) 0.0462(4) Uani 1 1 d . . . . .
N3 N -0.15378(13) 0.40462(13) 0.09774(7) 0.0385(4) Uani 1 1 d . . . . .
O4 O -0.07270(13) -0.11188(11) 0.09725(7) 0.0495(4) Uani 1 1 d . . . . .
C18 C -0.09992(14) 0.34102(14) 0.07779(8) 0.0334(4) Uani 1 1 d . . . . .
N4 N 0.15581(13) 0.12283(11) 0.14007(7) 0.0337(3) Uani 1 1 d . . . . .
C16 C -0.09154(15) -0.03999(14) 0.11810(8) 0.0328(4) Uani 1 1 d . . . . .
C29 C 0.09141(14) 0.17139(13) 0.16269(7) 0.0291(4) Uani 1 1 d . . . . .
C17 C -0.15091(14) 0.03653(13) 0.19708(8) 0.0307(4) Uani 1 1 d . . . . .
C1 C -0.13977(14) -0.13188(13) 0.19145(8) 0.0302(4) Uani 1 1 d . . . . .
O1 O -0.22458(12) 0.16281(13) 0.07101(7) 0.0565(5) Uani 1 1 d . . . . .
C2 C -0.23136(15) -0.17687(14) 0.17162(9) 0.0352(4) Uani 1 1 d . . . . .
C6 C -0.06180(15) -0.17022(14) 0.23397(8) 0.0346(4) Uani 1 1 d . . . . .
C7 C -0.31601(16) -0.13517(16) 0.12572(9) 0.0417(5) Uani 1 1 d . . . . .
H7 H -0.292057 -0.074580 0.113522 0.050 Uiso 1 1 calc R U . . .
C35 C 0.14310(18) 0.11816(17) 0.07749(9) 0.0437(5) Uani 1 1 d . . . . .
H35 H 0.077171 0.147999 0.059867 0.052 Uiso 1 1 calc R U . . .
C32 C 0.07490(14) 0.20855(14) 0.25924(8) 0.0324(4) Uani 1 1 d . . . . .
H32 H 0.009649 0.232091 0.235299 0.039 Uiso 1 1 calc R U . . .
C20 C -0.20578(17) 0.46324(15) 0.05389(9) 0.0405(5) Uani 1 1 d . . . . .
C10 C 0.03780(16) -0.12146(16) 0.25649(10) 0.0422(5) Uani 1 1 d . . . . .
H10 H 0.030807 -0.056181 0.241408 0.051 Uiso 1 1 calc R U . . .
C30 C 0.21296(15) 0.10839(14) 0.23337(8) 0.0353(4) Uani 1 1 d . . . . .
C33 C 0.13373(16) 0.29369(16) 0.28609(9) 0.0417(5) Uani 1 1 d . . . . .
H33A H 0.198749 0.273957 0.309972 0.063 Uiso 1 1 calc R U . . .
H33B H 0.096579 0.326636 0.309679 0.063 Uiso 1 1 calc R U . . .
H33C H 0.143821 0.335428 0.255950 0.063 Uiso 1 1 calc R U . . .
C5 C -0.07852(17) -0.25696(15) 0.25582(10) 0.0427(5) Uani 1 1 d . . . . .
H5 H -0.026396 -0.285472 0.283958 0.051 Uiso 1 1 calc R U . . .
C34 C 0.05018(17) 0.14361(16) 0.30380(9) 0.0424(5) Uani 1 1 d . . . . .
H34A H 0.017325 0.087317 0.284969 0.064 Uiso 1 1 calc R U . . .
H34B H 0.005397 0.175639 0.323182 0.064 Uiso 1 1 calc R U . . .
H34C H 0.111939 0.126183 0.331861 0.064 Uiso 1 1 calc R U . . .
C39 C 0.3197(2) 0.0318(2) 0.17376(11) 0.0592(7) Uani 1 1 d . . . . .
H39A H 0.368230 0.021322 0.210448 0.089 Uiso 1 1 calc R U . . .
H39B H 0.351375 0.067596 0.148554 0.089 Uiso 1 1 calc R U . . .
H39C H 0.296833 -0.028362 0.156013 0.089 Uiso 1 1 calc R U . . .
C19 C -0.18398(16) 0.43283(14) 0.00555(8) 0.0369(4) Uani 1 1 d . . . . .
C21 C -0.06685(17) 0.30374(16) -0.01488(9) 0.0431(5) Uani 1 1 d . . . . .
H21 H -0.024296 0.256879 0.010843 0.052 Uiso 1 1 calc R U . . .
C3 C -0.24431(17) -0.26296(15) 0.19557(10) 0.0437(5) Uani 1 1 d . . . . .
H3 H -0.306082 -0.294949 0.182742 0.052 Uiso 1 1 calc R U . . .
C31 C 0.23251(16) 0.08513(14) 0.18330(9) 0.0375(4) Uani 1 1 d . . . . .
C27 C -0.22346(19) 0.46765(17) -0.05401(9) 0.0501(6) Uani 1 1 d . . . . .
H27A H -0.265988 0.419736 -0.076929 0.075 Uiso 1 1 calc R U . . .
H27B H -0.167554 0.481696 -0.070762 0.075 Uiso 1 1 calc R U . . .
H27C H -0.262765 0.524391 -0.053459 0.075 Uiso 1 1 calc R U . . .
C4 C -0.16908(18) -0.30265(16) 0.23759(10) 0.0467(5) Uani 1 1 d . . . . .
H4 H -0.179447 -0.360962 0.253876 0.056 Uiso 1 1 calc R U . . .
C38 C 0.27206(17) 0.08462(17) 0.29262(9) 0.0467(5) Uani 1 1 d . . . . .
H38A H 0.235274 0.038677 0.309365 0.070 Uiso 1 1 calc R U . . .
H38B H 0.282728 0.141182 0.316137 0.070 Uiso 1 1 calc R U . . .
H38C H 0.336805 0.058463 0.291068 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1353(2) 0.01854(19) 0.05568(10) 0.0530(6) Uani 1 1 d . . . . .
H36A H 0.200827 -0.011707 0.067763 0.080 Uiso 1 1 calc R U . . .
H36B H 0.113206 0.018689 0.013886 0.080 Uiso 1 1 calc R U . . .
H36C H 0.086891 -0.015755 0.071302 0.080 Uiso 1 1 calc R U . . .
C8 C -0.3437(2) -0.1985(2) 0.07365(11) 0.0639(7) Uani 1 1 d . . . . .
H8A H -0.373466 -0.256120 0.083569 0.096 Uiso 1 1 calc R U . . .
H8B H -0.283463 -0.213508 0.061042 0.096 Uiso 1 1 calc R U . . .
H8C H -0.391839 -0.166508 0.042788 0.096 Uiso 1 1 calc R U . . .
C24 C -0.1501(2) 0.4101(2) 0.15894(9) 0.0570(6) Uani 1 1 d . . . . .
H24 H -0.109931 0.353649 0.174455 0.068 Uiso 1 1 calc R U . . .
C22 C -0.1386(2) 0.24817(19) -0.06101(11) 0.0595(7) Uani 1 1 d . . . . .
H22A H -0.180429 0.208541 -0.043486 0.089 Uiso 1 1 calc R U . . .
H22B H -0.100565 0.208998 -0.081208 0.089 Uiso 1 1 calc R U . . .
H22C H -0.181157 0.291120 -0.088111 0.089 Uiso 1 1 calc R U . . .
C14 C -0.4115(2) 0.1446(2) 0.09943(12) 0.0656(7) Uani 1 1 d . . . . .
H14A H -0.385084 0.089746 0.122532 0.098 Uiso 1 1 calc R U . . .
H14B H -0.482989 0.135709 0.081944 0.098 Uiso 1 1 calc R U . . .
H14C H -0.402011 0.200113 0.123837 0.098 Uiso 1 1 calc R U . . .
C28 C -0.2715(2) 0.5420(2) 0.06107(12) 0.0648(7) Uani 1 1 d . . . . .
H28A H -0.295165 0.574777 0.024592 0.097 Uiso 1 1 calc R U . . .
H28B H -0.233810 0.585429 0.089849 0.097 Uiso 1 1 calc R U . . .
H28C H -0.328902 0.517860 0.073489 0.097 Uiso 1 1 calc R U . . .
C13 C -0.37119(18) 0.0596(2) -0.00711(10) 0.0555(6) Uani 1 1 d . . . . .
H13A H -0.345800 0.073103 -0.040591 0.083 Uiso 1 1 calc R U . . .
H13B H -0.443486 0.049062 -0.019268 0.083 Uiso 1 1 calc R U . . .
H13C H -0.338254 0.003612 0.012099 0.083 Uiso 1 1 calc R U . . .
C23 C 0.0041(2) 0.3639(2) -0.03810(13) 0.0702(8) Uani 1 1 d . . . . .
H23A H -0.034382 0.408216 -0.065994 0.105 Uiso 1 1 calc R U . . .
H23B H 0.044301 0.324186 -0.056650 0.105 Uiso 1 1 calc R U . . .
H23C H 0.048305 0.398322 -0.006662 0.105 Uiso 1 1 calc R U . . .
C9 C -0.40620(19) -0.1147(2) 0.14908(12) 0.0628(7) Uani 1 1 d . . . . .
H9A H -0.459441 -0.087110 0.118919 0.094 Uiso 1 1 calc R U . . .
H9B H -0.387036 -0.070992 0.181114 0.094 Uiso 1 1 calc R U . . .
H9C H -0.430200 -0.172922 0.162244 0.094 Uiso 1 1 calc R U . . .
C15 C -0.3822(2) 0.2708(2) 0.00404(15) 0.0770(10) Uani 1 1 d . . . . .
H15A H -0.357677 0.323511 0.029556 0.116 Uiso 1 1 calc R U . . .
H15B H -0.455218 0.273806 -0.008944 0.116 Uiso 1 1 calc R U . . .
H15C H -0.353460 0.273857 -0.029030 0.116 Uiso 1 1 calc R U . . .
C11 C 0.0662(2) -0.1159(2) 0.32204(11) 0.0685(8) Uani 1 1 d . . . . .
H11A H 0.077099 -0.178991 0.338029 0.103 Uiso 1 1 calc R U . . .
H11B H 0.011928 -0.085952 0.334882 0.103 Uiso 1 1 calc R U . . .
H11C H 0.127503 -0.079219 0.335013 0.103 Uiso 1 1 calc R U . . .
C37 C 0.2208(2) 0.1761(2) 0.05875(12) 0.0673(8) Uani 1 1 d . . . . .
H37A H 0.222528 0.238991 0.074854 0.101 Uiso 1 1 calc R U . . .
H37B H 0.203532 0.179956 0.016969 0.101 Uiso 1 1 calc R U . . .
H37C H 0.286541 0.146786 0.072294 0.101 Uiso 1 1 calc R U . . .
C26 C -0.0852(3) 0.4868(2) 0.18810(13) 0.0783(9) Uani 1 1 d . . . . .
H26A H -0.021198 0.484788 0.177642 0.117 Uiso 1 1 calc R U . . .
H26B H -0.073418 0.479597 0.229539 0.117 Uiso 1 1 calc R U . . .
H26C H -0.117924 0.546853 0.176419 0.117 Uiso 1 1 calc R U . . .
C12 C 0.1191(2) -0.1685(2) 0.23502(17) 0.0807(10) Uani 1 1 d . . . . .
H12A H 0.127172 -0.233011 0.248935 0.121 Uiso 1 1 calc R U . . .
H12B H 0.182066 -0.134680 0.249027 0.121 Uiso 1 1 calc R U . . .
H12C H 0.100693 -0.168483 0.193167 0.121 Uiso 1 1 calc R U . . .
C25 C -0.2453(3) 0.3905(3) 0.17203(14) 0.0881(11) Uani 1 1 d . . . . .
H25A H -0.233720 0.375087 0.212627 0.132 Uiso 1 1 calc R U . . .
H25B H -0.277713 0.337722 0.148909 0.132 Uiso 1 1 calc R U . . .
H25C H -0.288478 0.445611 0.163356 0.132 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C29 1.8967(19) . ?
Ni1 C18 1.897(2) . ?
Ni1 Si1 2.1443(6) . ?
Ni1 Cl1 2.2512(5) . ?
Si1 O1 1.6127(15) . ?
Si1 O2 1.6931(15) . ?
Si1 O3 1.6984(13) . ?
Si2 O1 1.6301(16) . ?
Si2 C14 1.847(3) . ?
Si2 C15 1.853(3) . ?
Si2 C13 1.855(3) . ?
N5 C29 1.360(2) . ?
N5 C30 1.398(2) . ?
N5 C32 1.473(2) . ?
O3 C17 1.323(2) . ?
O2 C16 1.321(2) . ?
N2 C18 1.351(2) . ?
N2 C19 1.402(3) . ?
N2 C21 1.472(3) . ?
N1 C17 1.404(2) . ?
N1 C16 1.404(2) . ?
N1 C1 1.454(2) . ?
O5 C17 1.202(2) . ?
N3 C18 1.342(3) . ?
N3 C20 1.401(3) . ?
N3 C24 1.471(3) . ?
O4 C16 1.204(2) . ?
N4 C29 1.350(3) . ?
N4 C31 1.397(3) . ?
N4 C35 1.481(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.401(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.518(3) . ?
C6 C5 1.393(3) . ?
C6 C10 1.518(3) . ?
C7 C8 1.521(3) . ?
C7 C9 1.522(3) . ?
C35 C37 1.515(3) . ?
C35 C36 1.516(3) . ?
C32 C33 1.519(3) . ?
C32 C34 1.527(3) . ?
C20 C19 1.352(3) . ?
C20 C28 1.487(3) . ?
C10 C12 1.511(3) . ?
C10 C11 1.537(3) . ?
C30 C31 1.348(3) . ?
C30 C38 1.500(3) . ?
C5 C4 1.383(3) . ?
C39 C31 1.494(3) . ?
C19 C27 1.492(3) . ?
C21 C23 1.517(3) . ?
C21 C22 1.519(3) . ?
C3 C4 1.381(3) . ?
C24 C25 1.457(4) . ?
C24 C26 1.481(4) . ?

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
C29 Ni1 C18 178.25(8) . . ?
C29 Ni1 Si1 88.29(6) . . ?
C18 Ni1 Si1 91.46(6) . . ?
C29 Ni1 Cl1 89.74(6) . . ?
C18 Ni1 Cl1 90.57(6) . . ?
Si1 Ni1 Cl1 177.23(2) . . ?
O1 Si1 O2 103.03(9) . . ?
O1 Si1 O3 104.24(8) . . ?
O2 Si1 O3 97.41(7) . . ?
O1 Si1 Ni1 120.43(7) . . ?
O2 Si1 Ni1 115.74(5) . . ?
O3 Si1 Ni1 112.92(5) . . ?
O1 Si2 C14 109.97(12) . . ?
O1 Si2 C15 108.34(11) . . ?
C14 Si2 C15 110.49(16) . . ?
O1 Si2 C13 107.73(11) . . ?
C14 Si2 C13 109.76(13) . . ?
C15 Si2 C13 110.49(15) . . ?
C29 N5 C30 110.20(16) . . ?
C29 N5 C32 120.67(15) . . ?
C30 N5 C32 128.71(15) . . ?
C17 O3 Si1 129.18(12) . . ?
C16 O2 Si1 129.90(12) . . ?
C18 N2 C19 110.44(17) . . ?
C18 N2 C21 121.01(17) . . ?
C19 N2 C21 128.38(16) . . ?
C17 N1 C16 127.10(16) . . ?
C17 N1 C1 116.06(14) . . ?
C16 N1 C1 116.82(15) . . ?
C18 N3 C20 111.11(17) . . ?
C18 N3 C24 121.16(19) . . ?
C20 N3 C24 127.7(2) . . ?
N3 C18 N2 105.58(17) . . ?
N3 C18 Ni1 127.09(14) . . ?
N2 C18 Ni1 126.86(16) . . ?
C29 N4 C31 110.46(16) . . ?
C29 N4 C35 121.15(17) . . ?
C31 N4 C35 128.32(17) . . ?
O4 C16 O2 122.40(17) . . ?
O4 C16 N1 120.51(18) . . ?
O2 C16 N1 117.08(17) . . ?
N4 C29 N5 105.54(16) . . ?
N4 C29 Ni1 124.35(13) . . ?
N5 C29 Ni1 128.80(14) . . ?
O5 C17 O3 122.38(18) . . ?
O5 C17 N1 120.34(17) . . ?
O3 C17 N1 117.27(15) . . ?
C2 C1 C6 122.38(18) . . ?
C2 C1 N1 118.62(17) . . ?
C6 C1 N1 118.99(17) . . ?
Si1 O1 Si2 163.34(12) . . ?
C3 C2 C1 117.84(19) . . ?
C3 C2 C7 119.76(19) . . ?
C1 C2 C7 122.40(18) . . ?
C5 C6 C1 117.26(19) . . ?
C5 C6 C10 119.80(19) . . ?
C1 C6 C10 122.94(18) . . ?
C8 C7 C2 111.0(2) . . ?
C8 C7 C9 111.3(2) . . ?
C2 C7 C9 110.91(19) . . ?
N4 C35 C37 111.8(2) . . ?
N4 C35 C36 112.21(18) . . ?
C37 C35 C36 113.9(2) . . ?
N5 C32 C33 111.57(16) . . ?
N5 C32 C34 112.89(17) . . ?
C33 C32 C34 112.25(17) . . ?
C19 C20 N3 106.15(19) . . ?
C19 C20 C28 128.5(2) . . ?
N3 C20 C28 125.4(2) . . ?
C12 C10 C6 110.9(2) . . ?
C12 C10 C11 111.1(2) . . ?
C6 C10 C11 111.51(19) . . ?
C31 C30 N5 106.77(16) . . ?
C31 C30 C38 128.22(19) . . ?
N5 C30 C38 125.01(18) . . ?
C4 C5 C6 121.7(2) . . ?
C20 C19 N2 106.70(17) . . ?
C20 C19 C27 128.4(2) . . ?
N2 C19 C27 124.9(2) . . ?
N2 C21 C23 112.2(2) . . ?
N2 C21 C22 112.53(19) . . ?
C23 C21 C22 112.9(2) . . ?
C4 C3 C2 121.3(2) . . ?
C30 C31 N4 106.92(17) . . ?
C30 C31 C39 128.2(2) . . ?
N4 C31 C39 124.90(19) . . ?
C5 C4 C3 119.6(2) . . ?
C25 C24 N3 113.9(2) . . ?
C25 C24 C26 120.8(3) . . ?
N3 C24 C26 112.5(2) . . ?

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1851391'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H40 N4 Ni O2'
_chemical_formula_sum            'C24 H40 N4 Ni O2'
_chemical_formula_weight         475.31

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

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

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

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

_cell_length_a                   12.52720(10)
_cell_length_b                   15.8955(2)
_cell_length_c                   13.02610(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.2270(10)
_cell_angle_gamma                90
_cell_volume                     2593.82(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11591
_cell_measurement_theta_min      2.7980
_cell_measurement_theta_max      73.5180

_exptl_crystal_description       rod
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    1.271
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.17398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            17553
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.388
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4902
_reflns_number_gt                4615
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.7960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4902
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.16178(2) 0.20900(2) 0.67152(2) 0.02271(9) Uani 1 1 d . . . . .
N1 N 0.37620(9) 0.13133(7) 0.72510(8) 0.0243(2) Uani 1 1 d . . . . .
N2 N 0.30903(9) 0.18862(7) 0.85923(9) 0.0259(2) Uani 1 1 d . . . . .
C12 C 0.22449(10) 0.25506(8) 0.54050(10) 0.0232(3) Uani 1 1 d . . . . .
N4 N 0.22059(9) 0.22466(7) 0.44207(8) 0.0263(2) Uani 1 1 d . . . . .
O2 O 0.01640(9) 0.33625(7) 0.75175(10) 0.0439(3) Uani 1 1 d . . . . .
N3 N 0.27648(9) 0.32997(7) 0.53015(8) 0.0238(2) Uani 1 1 d . . . . .
C24 C 0.07880(11) 0.28827(9) 0.72261(11) 0.0288(3) Uani 1 1 d . . . . .
C1 C 0.29006(10) 0.17691(8) 0.75676(10) 0.0228(2) Uani 1 1 d . . . . .
C3 C 0.40486(11) 0.15114(9) 0.89007(11) 0.0307(3) Uani 1 1 d . . . . .
C2 C 0.44728(11) 0.11545(8) 0.80562(12) 0.0293(3) Uani 1 1 d . . . . .
C15 C 0.29660(11) 0.38553(8) 0.61884(10) 0.0270(3) Uani 1 1 d . . . . .
H15 H 0.276684 0.353020 0.681639 0.032 Uiso 1 1 calc R U . . .
C14 C 0.26675(12) 0.28050(9) 0.37273(10) 0.0295(3) Uani 1 1 d . . . . .
C23 C 0.08067(13) 0.11893(10) 0.65884(12) 0.0374(3) Uani 1 1 d . . . . .
C13 C 0.30218(11) 0.34676(9) 0.42775(10) 0.0290(3) Uani 1 1 d . . . . .
C4 C 0.38672(12) 0.10413(8) 0.61795(11) 0.0292(3) Uani 1 1 d . . . . .
H4 H 0.318622 0.120537 0.582992 0.035 Uiso 1 1 calc R U . . .
C7 C 0.23302(12) 0.23405(9) 0.92492(10) 0.0313(3) Uani 1 1 d . . . . .
H7 H 0.173801 0.253071 0.878750 0.038 Uiso 1 1 calc R U . . .
O1 O 0.01994(14) 0.06455(10) 0.65765(12) 0.0712(5) Uani 1 1 d . . . . .
C17 C 0.22459(13) 0.46229(9) 0.61548(12) 0.0367(3) Uani 1 1 d . . . . .
H17A H 0.238471 0.494242 0.552590 0.055 Uiso 1 1 calc R U . . .
H17B H 0.239022 0.497886 0.675367 0.055 Uiso 1 1 calc R U . . .
H17C H 0.149772 0.444291 0.616296 0.055 Uiso 1 1 calc R U . . .
C6 C 0.47488(16) 0.15186(11) 0.56324(15) 0.0492(4) Uani 1 1 d . . . . .
H6A H 0.463281 0.212479 0.571138 0.074 Uiso 1 1 calc R U . . .
H6B H 0.474092 0.137297 0.490132 0.074 Uiso 1 1 calc R U . . .
H6C H 0.544105 0.136569 0.593158 0.074 Uiso 1 1 calc R U . . .
C18 C 0.17099(14) 0.14298(9) 0.41747(12) 0.0372(3) Uani 1 1 d . . . . .
H18 H 0.156503 0.114791 0.484624 0.045 Uiso 1 1 calc R U . . .
C10 C 0.54837(12) 0.06535(10) 0.79815(15) 0.0429(4) Uani 1 1 d . . . . .
H10A H 0.591940 0.074784 0.859729 0.064 Uiso 1 1 calc R U . . .
H10B H 0.588287 0.083097 0.737329 0.064 Uiso 1 1 calc R U . . .
H10C H 0.530955 0.005416 0.792501 0.064 Uiso 1 1 calc R U . . .
C11 C 0.44801(15) 0.14869(11) 0.99751(13) 0.0454(4) Uani 1 1 d . . . . .
H11A H 0.403292 0.111834 1.039626 0.068 Uiso 1 1 calc R U . . .
H11B H 0.447707 0.205597 1.026457 0.068 Uiso 1 1 calc R U . . .
H11C H 0.521251 0.127039 0.996709 0.068 Uiso 1 1 calc R U . . .
C5 C 0.39506(15) 0.00907(9) 0.60736(12) 0.0403(4) Uani 1 1 d . . . . .
H5A H 0.464524 -0.009770 0.633492 0.060 Uiso 1 1 calc R U . . .
H5B H 0.388049 -0.006561 0.534868 0.060 Uiso 1 1 calc R U . . .
H5C H 0.337993 -0.017708 0.646888 0.060 Uiso 1 1 calc R U . . .
C8 C 0.18232(15) 0.17620(11) 1.00388(13) 0.0459(4) Uani 1 1 d . . . . .
H8A H 0.150227 0.127729 0.968985 0.069 Uiso 1 1 calc R U . . .
H8B H 0.126967 0.206954 1.041332 0.069 Uiso 1 1 calc R U . . .
H8C H 0.237077 0.156631 1.052223 0.069 Uiso 1 1 calc R U . . .
C21 C 0.35909(16) 0.42296(11) 0.38889(13) 0.0473(4) Uani 1 1 d . . . . .
H21A H 0.434463 0.420202 0.409058 0.071 Uiso 1 1 calc R U . . .
H21B H 0.326591 0.473557 0.418267 0.071 Uiso 1 1 calc R U . . .
H21C H 0.353542 0.425066 0.313869 0.071 Uiso 1 1 calc R U . . .
C9 C 0.28091(16) 0.31331(11) 0.97120(14) 0.0468(4) Uani 1 1 d . . . . .
H9A H 0.336281 0.297894 1.021122 0.070 Uiso 1 1 calc R U . . .
H9B H 0.224858 0.345577 1.005675 0.070 Uiso 1 1 calc R U . . .
H9C H 0.312500 0.347584 0.916658 0.070 Uiso 1 1 calc R U . . .
C20 C 0.24417(19) 0.08415(12) 0.35788(15) 0.0567(5) Uani 1 1 d . . . . .
H20A H 0.244713 0.100624 0.285384 0.085 Uiso 1 1 calc R U . . .
H20B H 0.218099 0.026244 0.364024 0.085 Uiso 1 1 calc R U . . .
H20C H 0.316736 0.087749 0.385905 0.085 Uiso 1 1 calc R U . . .
C22 C 0.27297(15) 0.26862(12) 0.25900(11) 0.0427(4) Uani 1 1 d . . . . .
H22A H 0.296886 0.321027 0.226831 0.064 Uiso 1 1 calc R U . . .
H22B H 0.202325 0.253496 0.232198 0.064 Uiso 1 1 calc R U . . .
H22C H 0.323771 0.223540 0.243460 0.064 Uiso 1 1 calc R U . . .
C16 C 0.41380(14) 0.40906(12) 0.63053(15) 0.0485(4) Uani 1 1 d . . . . .
H16A H 0.457572 0.357991 0.628534 0.073 Uiso 1 1 calc R U . . .
H16B H 0.424728 0.437816 0.696288 0.073 Uiso 1 1 calc R U . . .
H16C H 0.434568 0.446526 0.574297 0.073 Uiso 1 1 calc R U . . .
C19 C 0.06403(19) 0.15435(14) 0.3655(2) 0.0746(7) Uani 1 1 d . . . . .
H19A H 0.019501 0.192007 0.406716 0.112 Uiso 1 1 calc R U . . .
H19B H 0.028703 0.099610 0.358766 0.112 Uiso 1 1 calc R U . . .
H19C H 0.074471 0.178825 0.297197 0.112 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C23 1.7630(15) . ?
Ni1 C24 1.7654(14) . ?
Ni1 C1 2.0152(13) . ?
Ni1 C12 2.0190(13) . ?
N1 C1 1.3649(16) . ?
N1 C2 1.3962(18) . ?
N1 C4 1.4677(17) . ?
N2 C1 1.3675(17) . ?
N2 C3 1.3977(18) . ?
N2 C7 1.4721(17) . ?
C12 N3 1.3641(17) . ?
C12 N4 1.3708(16) . ?
N4 C14 1.3937(18) . ?
N4 C18 1.4741(18) . ?
O2 C24 1.1573(18) . ?
N3 C13 1.3992(17) . ?
N3 C15 1.4751(16) . ?
C3 C2 1.349(2) . ?
C3 C11 1.499(2) . ?
C2 C10 1.4994(19) . ?
C15 C17 1.518(2) . ?
C15 C16 1.522(2) . ?
C14 C13 1.348(2) . ?
C14 C22 1.4958(19) . ?
C23 O1 1.152(2) . ?
C13 C21 1.495(2) . ?
C4 C6 1.520(2) . ?
C4 C5 1.5210(19) . ?
C7 C8 1.521(2) . ?
C7 C9 1.519(2) . ?
C18 C19 1.510(3) . ?
C18 C20 1.524(2) . ?

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
C23 Ni1 C24 105.95(7) . . ?
C23 Ni1 C1 107.70(7) . . ?
C24 Ni1 C1 116.26(6) . . ?
C23 Ni1 C12 116.19(6) . . ?
C24 Ni1 C12 106.95(6) . . ?
C1 Ni1 C12 104.21(5) . . ?
C1 N1 C2 111.82(11) . . ?
C1 N1 C4 121.18(11) . . ?
C2 N1 C4 126.99(11) . . ?
C1 N2 C3 111.61(11) . . ?
C1 N2 C7 121.59(11) . . ?
C3 N2 C7 126.78(11) . . ?
N3 C12 N4 103.33(11) . . ?
N3 C12 Ni1 125.98(9) . . ?
N4 C12 Ni1 130.56(10) . . ?
C12 N4 C14 111.61(11) . . ?
C12 N4 C18 121.82(12) . . ?
C14 N4 C18 126.56(12) . . ?
C12 N3 C13 111.87(11) . . ?
C12 N3 C15 121.70(11) . . ?
C13 N3 C15 126.38(11) . . ?
O2 C24 Ni1 173.50(13) . . ?
N1 C1 N2 103.45(11) . . ?
N1 C1 Ni1 126.70(9) . . ?
N2 C1 Ni1 129.68(9) . . ?
C2 C3 N2 106.60(12) . . ?
C2 C3 C11 127.51(14) . . ?
N2 C3 C11 125.85(14) . . ?
C3 C2 N1 106.52(11) . . ?
C3 C2 C10 127.73(14) . . ?
N1 C2 C10 125.70(14) . . ?
N3 C15 C17 111.04(11) . . ?
N3 C15 C16 112.78(12) . . ?
C17 C15 C16 112.23(13) . . ?
C13 C14 N4 106.84(12) . . ?
C13 C14 C22 127.36(14) . . ?
N4 C14 C22 125.79(14) . . ?
O1 C23 Ni1 172.45(16) . . ?
C14 C13 N3 106.34(12) . . ?
C14 C13 C21 127.55(13) . . ?
N3 C13 C21 126.11(13) . . ?
N1 C4 C6 111.54(12) . . ?
N1 C4 C5 112.67(12) . . ?
C6 C4 C5 113.77(12) . . ?
N2 C7 C8 111.68(12) . . ?
N2 C7 C9 112.47(13) . . ?
C8 C7 C9 113.48(13) . . ?
N4 C18 C19 111.38(14) . . ?
N4 C18 C20 113.41(14) . . ?
C19 C18 C20 112.30(16) . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.045

