# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_AS1-93_Pt2
_database_code_depnum_ccdc_archive 'CCDC 1517308'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_audit_creation_date             2016-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2014/6
_chemical_name_common            AS197
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H66 N4 P4 Pt2 Si2, 2(C6 H6)'
_chemical_formula_sum            'C88 H78 N4 P4 Pt2 Si2'
_chemical_formula_weight         1761.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9341(2)
_cell_length_b                   15.4591(3)
_cell_length_c                   20.0358(3)
_cell_angle_alpha                70.8530(10)
_cell_angle_beta                 79.0290(10)
_cell_angle_gamma                88.9370(10)
_cell_volume                     3711.20(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    124302
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.934
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1756
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.070
1 0 -1 0.101
-1 0 -2 0.079
1 0 2 0.095
0 1 1 0.030
0 -1 -1 0.037
3 -5 1 0.087
0 0 -1 0.099
1 0 0 0.109


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            84642
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0364781
_diffrn_orient_matrix_UB_12      0.0297106
_diffrn_orient_matrix_UB_13      -0.0409888
_diffrn_orient_matrix_UB_21      -0.0694505
_diffrn_orient_matrix_UB_22      -0.0256632
_diffrn_orient_matrix_UB_23      0.0318134
_diffrn_orient_matrix_UB_31      -0.0078814
_diffrn_orient_matrix_UB_32      0.0561961
_diffrn_orient_matrix_UB_33      0.0144772
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13109
_reflns_number_total             16970
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
1 1.0

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         16970
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+6.4199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C316 \\sim C311 \\sim C312 \\sim C313 \\sim C314 \\sim C315: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C121) = Uanis(C122) = Uanis(C123) = Uanis(C124) = Uanis(C125) =
Uanis(C126)
3. Rigid body (RIGU) restrains
 C316, C311, C312, C313, C314, C315
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C303, C302, C301, C306, C305, C304
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C113(H11A,H11B), C120(H12A,H12B), C213(H21A,H21B), C220(H22A,H22B)
4.b Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C115(H115), C116(H116),
 C117(H117), C118(H118), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C201(H201),
 C202(H202), C203(H203), C204(H204), C205(H205), C208(H208), C209(H209),
 C210(H210), C211(H211), C212(H212), C215(H215), C216(H216), C217(H217),
 C218(H218), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226),
 C228(H228), C229(H229), C230(H230), C231(H231), C232(H232), C234(H234),
 C235(H235), C236(H236), C237(H237), C238(H238), C303(H303), C302(H302),
 C301(H301), C306(H306), C305(H305), C304(H304), C316(H316), C311(H311),
 C312(H312), C313(H313), C314(H314), C315(H315)
4.c Fitted hexagon refined as free rotating group:
 C303(C302,C301,C306,C305,C304), C316(C311,C312,C313,C314,C315)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.78578(2) 0.24907(2) 0.18881(2) 0.03219(5) Uani 1 1 d . . . . .
Pt2 Pt 0.80919(2) 0.28850(2) 0.30795(2) 0.03145(5) Uani 1 1 d . . . . .
P1 P 0.79655(9) 0.30657(8) 0.06701(7) 0.0362(3) Uani 1 1 d . . . . .
P2 P 0.68283(9) 0.38704(8) 0.32750(6) 0.0346(3) Uani 1 1 d . . . . .
P3 P 0.74442(9) 0.09625(8) 0.20288(7) 0.0370(3) Uani 1 1 d . . . . .
P4 P 0.92570(9) 0.27050(8) 0.38349(6) 0.0338(2) Uani 1 1 d . . . . .
Si1 Si 0.83340(9) 0.40314(8) 0.17452(7) 0.0330(3) Uani 1 1 d . . . . .
Si2 Si 0.88267(9) 0.15062(8) 0.29670(7) 0.0340(3) Uani 1 1 d . . . . .
N1 N 0.8391(3) 0.4629(3) 0.0805(2) 0.0388(9) Uani 1 1 d . . . . .
N2 N 0.7529(3) 0.4918(3) 0.1908(2) 0.0376(9) Uani 1 1 d . . . . .
N3 N 0.9352(3) 0.0881(3) 0.2388(2) 0.0369(9) Uani 1 1 d . . . . .
N4 N 1.0143(3) 0.1584(3) 0.3115(2) 0.0350(8) Uani 1 1 d . . . . .
C101 C 0.9668(4) 0.2157(4) 0.0258(3) 0.0549(14) Uani 1 1 d . . . . .
H101 H 0.9972 0.2401 0.0558 0.066 Uiso 1 1 calc R . . . .
C102 C 1.0238(5) 0.1589(5) -0.0071(3) 0.0679(17) Uani 1 1 d . . . . .
H102 H 1.0932 0.1446 0.0006 0.081 Uiso 1 1 calc R . . . .
C103 C 0.9812(5) 0.1231(5) -0.0504(3) 0.0709(18) Uani 1 1 d . . . . .
H103 H 1.0206 0.0847 -0.0734 0.085 Uiso 1 1 calc R . . . .
C104 C 0.8799(5) 0.1439(5) -0.0600(4) 0.0726(18) Uani 1 1 d . . . . .
H104 H 0.8493 0.1180 -0.0890 0.087 Uiso 1 1 calc R . . . .
C105 C 0.8214(4) 0.2012(4) -0.0288(3) 0.0547(14) Uani 1 1 d . . . . .
H105 H 0.7523 0.2156 -0.0373 0.066 Uiso 1 1 calc R . . . .
C106 C 0.8647(4) 0.2371(3) 0.0148(3) 0.0440(11) Uani 1 1 d . . . . .
C107 C 0.6709(4) 0.3387(3) 0.0390(3) 0.0403(11) Uani 1 1 d . . . . .
C108 C 0.6609(4) 0.3672(4) -0.0319(3) 0.0600(15) Uani 1 1 d . . . . .
H108 H 0.7205 0.3685 -0.0682 0.072 Uiso 1 1 calc R . . . .
C109 C 0.5654(5) 0.3940(5) -0.0511(4) 0.078(2) Uani 1 1 d . . . . .
H109 H 0.5595 0.4133 -0.1003 0.094 Uiso 1 1 calc R . . . .
C110 C 0.4791(5) 0.3928(5) 0.0008(5) 0.080(2) Uani 1 1 d . . . . .
H110 H 0.4132 0.4107 -0.0124 0.095 Uiso 1 1 calc R . . . .
C111 C 0.4876(5) 0.3659(4) 0.0715(4) 0.0719(18) Uani 1 1 d . . . . .
H111 H 0.4278 0.3656 0.1074 0.086 Uiso 1 1 calc R . . . .
C112 C 0.5842(4) 0.3389(4) 0.0911(3) 0.0528(13) Uani 1 1 d . . . . .
H112 H 0.5902 0.3207 0.1402 0.063 Uiso 1 1 calc R . . . .
C113 C 0.8728(4) 0.4186(3) 0.0277(3) 0.0412(11) Uani 1 1 d . . . . .
H11A H 0.9496 0.4098 0.0213 0.049 Uiso 1 1 calc R . . . .
H11B H 0.8555 0.4545 -0.0193 0.049 Uiso 1 1 calc R . . . .
C114 C 0.8006(4) 0.5497(3) 0.0651(3) 0.0390(11) Uani 1 1 d . . . . .
C115 C 0.8054(4) 0.6169(4) -0.0009(3) 0.0505(13) Uani 1 1 d . . . . .
H115 H 0.8396 0.6058 -0.0435 0.061 Uiso 1 1 calc R . . . .
C116 C 0.7610(5) 0.7000(4) -0.0057(3) 0.0616(16) Uani 1 1 d . . . . .
H116 H 0.7651 0.7459 -0.0515 0.074 Uiso 1 1 calc R . . . .
C117 C 0.7105(5) 0.7169(4) 0.0558(4) 0.0620(16) Uani 1 1 d . . . . .
H117 H 0.6790 0.7739 0.0521 0.074 Uiso 1 1 calc R . . . .
C118 C 0.7056(4) 0.6500(3) 0.1239(3) 0.0489(12) Uani 1 1 d . . . . .
H118 H 0.6713 0.6617 0.1662 0.059 Uiso 1 1 calc R . . . .
C119 C 0.7509(4) 0.5671(3) 0.1287(3) 0.0397(11) Uani 1 1 d . . . . .
C120 C 0.7110(4) 0.5018(3) 0.2605(3) 0.0401(11) Uani 1 1 d . . . . .
H12A H 0.6457 0.5362 0.2584 0.048 Uiso 1 1 calc R . . . .
H12B H 0.7631 0.5361 0.2738 0.048 Uiso 1 1 calc R . . . .
C121 C 0.5481(4) 0.3614(4) 0.3202(4) 0.0611(6) Uani 1 1 d . . . . .
C122 C 0.4665(4) 0.4129(4) 0.3373(3) 0.0611(6) Uani 1 1 d . . . . .
H122 H 0.4806 0.4626 0.3527 0.073 Uiso 1 1 calc R . . . .
C123 C 0.3640(4) 0.3946(4) 0.3328(3) 0.0611(6) Uani 1 1 d . . . . .
H123 H 0.3086 0.4307 0.3458 0.073 Uiso 1 1 calc R . . . .
C124 C 0.3435(4) 0.3249(4) 0.3097(3) 0.0611(6) Uani 1 1 d . . . . .
H124 H 0.2737 0.3127 0.3056 0.073 Uiso 1 1 calc R . . . .
C125 C 0.4238(4) 0.2715(4) 0.2922(3) 0.0611(6) Uani 1 1 d . . . . .
H125 H 0.4092 0.2222 0.2765 0.073 Uiso 1 1 calc R . . . .
C126 C 0.5266(4) 0.2903(4) 0.2975(3) 0.0611(6) Uani 1 1 d . . . . .
H126 H 0.5819 0.2536 0.2853 0.073 Uiso 1 1 calc R . . . .
C127 C 0.6550(3) 0.4066(3) 0.4140(3) 0.0395(11) Uani 1 1 d . . . . .
C128 C 0.6782(5) 0.4863(4) 0.4245(3) 0.0569(14) Uani 1 1 d . . . . .
H128 H 0.7101 0.5370 0.3844 0.068 Uiso 1 1 calc R . . . .
C129 C 0.6560(5) 0.4951(5) 0.4929(3) 0.0679(17) Uani 1 1 d . . . . .
H129 H 0.6714 0.5518 0.4987 0.081 Uiso 1 1 calc R . . . .
C130 C 0.6126(5) 0.4231(5) 0.5512(3) 0.0624(16) Uani 1 1 d . . . . .
H130 H 0.5994 0.4287 0.5979 0.075 Uiso 1 1 calc R . . . .
C131 C 0.5881(6) 0.3424(5) 0.5423(3) 0.0745(19) Uani 1 1 d . . . . .
H131 H 0.5566 0.2921 0.5829 0.089 Uiso 1 1 calc R . . . .
C132 C 0.6089(5) 0.3337(4) 0.4746(3) 0.0661(17) Uani 1 1 d . . . . .
H132 H 0.5916 0.2773 0.4692 0.079 Uiso 1 1 calc R . . . .
C133 C 0.9719(4) 0.4302(3) 0.1818(2) 0.0394(11) Uani 1 1 d . . . . .
C134 C 1.0006(4) 0.5172(4) 0.1813(3) 0.0566(14) Uani 1 1 d . . . . .
H134 H 0.9489 0.5619 0.1794 0.068 Uiso 1 1 calc R . . . .
C135 C 1.1035(5) 0.5396(5) 0.1837(3) 0.0697(18) Uani 1 1 d . . . . .
H135 H 1.1212 0.5985 0.1846 0.084 Uiso 1 1 calc R . . . .
C136 C 1.1790(5) 0.4759(5) 0.1846(3) 0.0710(19) Uani 1 1 d . . . . .
H136 H 1.2489 0.4909 0.1867 0.085 Uiso 1 1 calc R . . . .
C137 C 1.1552(4) 0.3916(4) 0.1825(3) 0.0592(16) Uani 1 1 d . . . . .
H137 H 1.2087 0.3489 0.1816 0.071 Uiso 1 1 calc R . . . .
C138 C 1.0524(4) 0.3681(4) 0.1815(2) 0.0429(11) Uani 1 1 d . . . . .
H138 H 1.0363 0.3088 0.1807 0.051 Uiso 1 1 calc R . . . .
C201 C 0.6143(4) 0.1092(4) 0.1038(3) 0.0514(13) Uani 1 1 d . . . . .
H201 H 0.5822 0.1556 0.1209 0.062 Uiso 1 1 calc R . . . .
C202 C 0.5757(5) 0.0867(5) 0.0515(4) 0.0717(18) Uani 1 1 d . . . . .
H202 H 0.5178 0.1174 0.0328 0.086 Uiso 1 1 calc R . . . .
C203 C 0.6225(6) 0.0189(6) 0.0268(4) 0.091(3) Uani 1 1 d . . . . .
H203 H 0.5979 0.0040 -0.0101 0.110 Uiso 1 1 calc R . . . .
C204 C 0.7040(6) -0.0267(5) 0.0550(4) 0.084(2) Uani 1 1 d . . . . .
H204 H 0.7346 -0.0742 0.0385 0.101 Uiso 1 1 calc R . . . .
C205 C 0.7422(5) -0.0042(4) 0.1076(4) 0.0628(16) Uani 1 1 d . . . . .
H205 H 0.7984 -0.0368 0.1272 0.075 Uiso 1 1 calc R . . . .
C206 C 0.6990(4) 0.0654(3) 0.1318(3) 0.0452(12) Uani 1 1 d . . . . .
C207 C 0.6457(4) 0.0231(3) 0.2775(3) 0.0414(11) Uani 1 1 d . . . . .
C208 C 0.5460(4) 0.0563(4) 0.2878(3) 0.0535(13) Uani 1 1 d . . . . .
H208 H 0.5336 0.1170 0.2600 0.064 Uiso 1 1 calc R . . . .
C209 C 0.4636(4) 0.0020(4) 0.3385(3) 0.0605(15) Uani 1 1 d . . . . .
H209 H 0.3951 0.0250 0.3442 0.073 Uiso 1 1 calc R . . . .
C210 C 0.4817(5) -0.0847(4) 0.3801(3) 0.0657(16) Uani 1 1 d . . . . .
H210 H 0.4257 -0.1217 0.4151 0.079 Uiso 1 1 calc R . . . .
C211 C 0.5804(5) -0.1183(4) 0.3712(4) 0.0713(18) Uani 1 1 d . . . . .
H211 H 0.5928 -0.1781 0.4008 0.086 Uiso 1 1 calc R . . . .
C212 C 0.6626(4) -0.0652(4) 0.3192(3) 0.0556(14) Uani 1 1 d . . . . .
H212 H 0.7303 -0.0896 0.3124 0.067 Uiso 1 1 calc R . . . .
C213 C 0.8743(4) 0.0445(3) 0.2036(3) 0.0421(11) Uani 1 1 d . . . . .
H21A H 0.8650 -0.0222 0.2300 0.050 Uiso 1 1 calc R . . . .
H21B H 0.9117 0.0538 0.1537 0.050 Uiso 1 1 calc R . . . .
C214 C 1.0453(3) 0.0859(3) 0.2249(3) 0.0376(10) Uani 1 1 d . . . . .
C215 C 1.1087(4) 0.0524(3) 0.1762(3) 0.0424(11) Uani 1 1 d . . . . .
H215 H 1.0784 0.0237 0.1487 0.051 Uiso 1 1 calc R . . . .
C216 C 1.2190(4) 0.0613(4) 0.1677(3) 0.0474(12) Uani 1 1 d . . . . .
H216 H 1.2634 0.0377 0.1348 0.057 Uiso 1 1 calc R . . . .
C217 C 1.2630(4) 0.1043(4) 0.2070(3) 0.0486(13) Uani 1 1 d . . . . .
H217 H 1.3375 0.1120 0.1995 0.058 Uiso 1 1 calc R . . . .
C218 C 1.1991(3) 0.1364(3) 0.2575(3) 0.0417(11) Uani 1 1 d . . . . .
H218 H 1.2299 0.1637 0.2856 0.050 Uiso 1 1 calc R . . . .
C219 C 1.0902(3) 0.1282(3) 0.2664(2) 0.0348(10) Uani 1 1 d . . . . .
C220 C 1.0448(3) 0.2162(3) 0.3488(2) 0.0372(10) Uani 1 1 d . . . . .
H22A H 1.0975 0.2642 0.3156 0.045 Uiso 1 1 calc R . . . .
H22B H 1.0772 0.1792 0.3895 0.045 Uiso 1 1 calc R . . . .
C221 C 0.8873(3) 0.2010(3) 0.4786(2) 0.0361(10) Uani 1 1 d . . . . .
C222 C 0.9072(4) 0.1098(3) 0.5050(3) 0.0440(11) Uani 1 1 d . . . . .
H222 H 0.9446 0.0807 0.4732 0.053 Uiso 1 1 calc R . . . .
C223 C 0.8737(4) 0.0595(4) 0.5770(3) 0.0496(13) Uani 1 1 d . . . . .
H223 H 0.8885 -0.0035 0.5944 0.059 Uiso 1 1 calc R . . . .
C224 C 0.8192(4) 0.1002(4) 0.6235(3) 0.0564(14) Uani 1 1 d . . . . .
H224 H 0.7967 0.0654 0.6730 0.068 Uiso 1 1 calc R . . . .
C225 C 0.7971(5) 0.1914(4) 0.5988(3) 0.0632(16) Uani 1 1 d . . . . .
H225 H 0.7586 0.2194 0.6310 0.076 Uiso 1 1 calc R . . . .
C226 C 0.8317(4) 0.2426(4) 0.5259(3) 0.0520(13) Uani 1 1 d . . . . .
H226 H 0.8172 0.3057 0.5087 0.062 Uiso 1 1 calc R . . . .
C227 C 0.9859(3) 0.3722(3) 0.3916(2) 0.0377(10) Uani 1 1 d . . . . .
C228 C 1.0624(5) 0.3639(4) 0.4326(4) 0.0651(16) Uani 1 1 d . . . . .
H228 H 1.0848 0.3048 0.4564 0.078 Uiso 1 1 calc R . . . .
C229 C 1.1069(5) 0.4406(5) 0.4393(4) 0.077(2) Uani 1 1 d . . . . .
H229 H 1.1604 0.4337 0.4671 0.092 Uiso 1 1 calc R . . . .
C230 C 1.0749(5) 0.5254(4) 0.4067(3) 0.0652(16) Uani 1 1 d . . . . .
H230 H 1.1050 0.5781 0.4116 0.078 Uiso 1 1 calc R . . . .
C231 C 0.9990(5) 0.5338(4) 0.3666(4) 0.0695(18) Uani 1 1 d . . . . .
H231 H 0.9760 0.5929 0.3436 0.083 Uiso 1 1 calc R . . . .
C232 C 0.9547(5) 0.4581(4) 0.3590(3) 0.0557(14) Uani 1 1 d . . . . .
H232 H 0.9019 0.4657 0.3306 0.067 Uiso 1 1 calc R . . . .
C233 C 0.8048(4) 0.0599(3) 0.3786(3) 0.0394(11) Uani 1 1 d . . . . .
C234 C 0.8488(4) -0.0242(3) 0.4070(3) 0.0481(12) Uani 1 1 d . . . . .
H234 H 0.9150 -0.0363 0.3827 0.058 Uiso 1 1 calc R . . . .
C235 C 0.7984(5) -0.0905(4) 0.4698(3) 0.0640(16) Uani 1 1 d . . . . .
H235 H 0.8299 -0.1473 0.4880 0.077 Uiso 1 1 calc R . . . .
C236 C 0.7018(5) -0.0734(4) 0.5057(3) 0.0700(18) Uani 1 1 d . . . . .
H236 H 0.6672 -0.1182 0.5490 0.084 Uiso 1 1 calc R . . . .
C237 C 0.6560(5) 0.0085(5) 0.4786(3) 0.0661(17) Uani 1 1 d . . . . .
H237 H 0.5894 0.0197 0.5030 0.079 Uiso 1 1 calc R . . . .
C238 C 0.7064(4) 0.0749(4) 0.4158(3) 0.0484(12) Uani 1 1 d . . . . .
H238 H 0.6739 0.1312 0.3977 0.058 Uiso 1 1 calc R . . . .
C303 C 0.9535(5) 0.7776(4) 0.2383(3) 0.125(3) Uani 1 1 d . U . . .
H303 H 0.9987 0.7909 0.1924 0.151 Uiso 1 1 calc R . . . .
C302 C 0.8505(6) 0.7444(4) 0.2486(3) 0.121(3) Uani 1 1 d G U . . .
H302 H 0.8252 0.7349 0.2099 0.145 Uiso 1 1 calc R . . . .
C301 C 0.7845(4) 0.7249(3) 0.3157(4) 0.120(3) Uani 1 1 d G U . . .
H301 H 0.7141 0.7022 0.3228 0.144 Uiso 1 1 calc R . . . .
C306 C 0.8215(5) 0.7387(4) 0.3723(3) 0.112(2) Uani 1 1 d G U . . .
H306 H 0.7763 0.7254 0.4182 0.135 Uiso 1 1 calc R . . . .
C305 C 0.9245(5) 0.7719(3) 0.3620(3) 0.102(2) Uani 1 1 d G U . . .
H305 H 0.9498 0.7813 0.4007 0.123 Uiso 1 1 calc R . . . .
C304 C 0.9905(4) 0.7913(4) 0.2949(4) 0.110(2) Uani 1 1 d G U . . .
H304 H 1.0609 0.8140 0.2878 0.132 Uiso 1 1 calc R . . . .
C316 C 0.4638(7) 0.6998(6) 0.2423(5) 0.190(4) Uani 1 1 d . U . . .
H316 H 0.5155 0.6564 0.2556 0.228 Uiso 1 1 calc R . . . .
C311 C 0.4868(6) 0.7925(7) 0.2275(5) 0.188(4) Uani 1 1 d G U . . .
H311 H 0.5542 0.8124 0.2307 0.226 Uiso 1 1 calc R . . . .
C312 C 0.4112(8) 0.8560(4) 0.2080(4) 0.157(4) Uani 1 1 d G U . . .
H312 H 0.4269 0.9194 0.1979 0.188 Uiso 1 1 calc R . . . .
C313 C 0.3126(7) 0.8269(5) 0.2034(4) 0.150(3) Uani 1 1 d G U . . .
H313 H 0.2609 0.8703 0.1901 0.180 Uiso 1 1 calc R . . . .
C314 C 0.2896(6) 0.7342(6) 0.2182(5) 0.164(4) Uani 1 1 d G U . . .
H314 H 0.2222 0.7143 0.2151 0.197 Uiso 1 1 calc R . . . .
C315 C 0.3652(9) 0.6707(4) 0.2377(4) 0.177(4) Uani 1 1 d G U . . .
H315 H 0.3495 0.6073 0.2478 0.213 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Pt2 2.7200(2) . ?
Pt1 P1 2.2841(12) . ?
Pt1 P3 2.3451(12) . ?
Pt1 Si1 2.3821(12) . ?
Pt1 Si2 2.7133(13) . ?
Pt2 P2 2.2805(11) . ?
Pt2 P4 2.2836(11) . ?
Pt2 Si1 2.6421(12) . ?
Pt2 Si2 2.3782(12) . ?
P1 C106 1.837(5) . ?
P1 C107 1.827(5) . ?
P1 C113 1.861(5) . ?
P2 C120 1.832(5) . ?
P2 C121 1.838(5) . ?
P2 C127 1.823(5) . ?
P3 C206 1.836(5) . ?
P3 C207 1.834(5) . ?
P3 C213 1.847(5) . ?
P4 C220 1.868(4) . ?
P4 C221 1.830(5) . ?
P4 C227 1.835(5) . ?
Si1 N1 1.793(4) . ?
Si1 N2 1.783(4) . ?
Si1 C133 1.890(5) . ?
Si2 N3 1.775(4) . ?
Si2 N4 1.796(4) . ?
Si2 C233 1.894(5) . ?
N1 C113 1.437(6) . ?
N1 C114 1.380(6) . ?
N2 C119 1.401(6) . ?
N2 C120 1.456(6) . ?
N3 C213 1.453(6) . ?
N3 C214 1.400(5) . ?
N4 C219 1.385(6) . ?
N4 C220 1.442(6) . ?
C101 C102 1.385(8) . ?
C101 C106 1.396(7) . ?
C102 C103 1.369(9) . ?
C103 C104 1.377(9) . ?
C104 C105 1.379(8) . ?
C105 C106 1.379(7) . ?
C107 C108 1.374(7) . ?
C107 C112 1.379(7) . ?
C108 C109 1.379(8) . ?
C109 C110 1.368(10) . ?
C110 C111 1.365(10) . ?
C111 C112 1.395(8) . ?
C114 C115 1.379(7) . ?
C114 C119 1.420(7) . ?
C115 C116 1.380(8) . ?
C116 C117 1.383(9) . ?
C117 C118 1.407(8) . ?
C118 C119 1.382(7) . ?
C121 C122 1.369(7) . ?
C121 C126 1.371(8) . ?
C122 C123 1.386(7) . ?
C123 C124 1.351(8) . ?
C124 C125 1.380(7) . ?
C125 C126 1.396(7) . ?
C127 C128 1.364(7) . ?
C127 C132 1.397(7) . ?
C128 C129 1.397(8) . ?
C129 C130 1.355(9) . ?
C130 C131 1.369(8) . ?
C131 C132 1.383(8) . ?
C133 C134 1.398(7) . ?
C133 C138 1.403(7) . ?
C134 C135 1.395(8) . ?
C135 C136 1.372(9) . ?
C136 C137 1.361(9) . ?
C137 C138 1.389(7) . ?
C201 C202 1.383(8) . ?
C201 C206 1.390(7) . ?
C202 C203 1.383(9) . ?
C203 C204 1.366(10) . ?
C204 C205 1.386(9) . ?
C205 C206 1.387(7) . ?
C207 C208 1.383(7) . ?
C207 C212 1.386(7) . ?
C208 C209 1.389(7) . ?
C209 C210 1.370(8) . ?
C210 C211 1.371(9) . ?
C211 C212 1.392(8) . ?
C214 C215 1.380(6) . ?
C214 C219 1.419(6) . ?
C215 C216 1.407(7) . ?
C216 C217 1.383(7) . ?
C217 C218 1.397(7) . ?
C218 C219 1.387(6) . ?
C221 C222 1.373(6) . ?
C221 C226 1.397(7) . ?
C222 C223 1.384(7) . ?
C223 C224 1.370(8) . ?
C224 C225 1.376(8) . ?
C225 C226 1.402(7) . ?
C227 C228 1.379(7) . ?
C227 C232 1.365(7) . ?
C228 C229 1.384(8) . ?
C229 C230 1.356(9) . ?
C230 C231 1.361(8) . ?
C231 C232 1.377(7) . ?
C233 C234 1.395(7) . ?
C233 C238 1.404(7) . ?
C234 C235 1.387(7) . ?
C235 C236 1.385(9) . ?
C236 C237 1.375(9) . ?
C237 C238 1.388(7) . ?
C303 C302 1.3900 . ?
C303 C304 1.3900 . ?
C302 C301 1.3900 . ?
C301 C306 1.3900 . ?
C306 C305 1.3900 . ?
C305 C304 1.3900 . ?
C316 C311 1.3900 . ?
C316 C315 1.3900 . ?
C311 C312 1.3900 . ?
C312 C313 1.3900 . ?
C313 C314 1.3900 . ?
C314 C315 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 Pt2 145.24(3) . . ?
P1 Pt1 P3 96.95(4) . . ?
P1 Pt1 Si1 83.30(4) . . ?
P1 Pt1 Si2 145.59(4) . . ?
P3 Pt1 Pt2 117.74(3) . . ?
P3 Pt1 Si1 178.21(4) . . ?
P3 Pt1 Si2 76.12(4) . . ?
Si1 Pt1 Pt2 61.96(3) . . ?
Si1 Pt1 Si2 102.67(4) . . ?
Si2 Pt1 Pt2 51.91(3) . . ?
P2 Pt2 Pt1 107.93(3) . . ?
P2 Pt2 P4 111.18(4) . . ?
P2 Pt2 Si1 81.96(4) . . ?
P2 Pt2 Si2 158.40(4) . . ?
P4 Pt2 Pt1 140.19(3) . . ?
P4 Pt2 Si1 126.31(4) . . ?
P4 Pt2 Si2 81.62(4) . . ?
Si1 Pt2 Pt1 52.73(3) . . ?
Si2 Pt2 Pt1 63.90(3) . . ?
Si2 Pt2 Si1 104.92(4) . . ?
C106 P1 Pt1 116.18(17) . . ?
C106 P1 C113 103.6(2) . . ?
C107 P1 Pt1 114.59(16) . . ?
C107 P1 C106 108.8(2) . . ?
C107 P1 C113 101.1(2) . . ?
C113 P1 Pt1 111.00(16) . . ?
C120 P2 Pt2 111.62(15) . . ?
C120 P2 C121 101.6(3) . . ?
C121 P2 Pt2 117.58(19) . . ?
C127 P2 Pt2 119.48(16) . . ?
C127 P2 C120 104.6(2) . . ?
C127 P2 C121 99.6(2) . . ?
C206 P3 Pt1 121.36(17) . . ?
C206 P3 C213 102.3(2) . . ?
C207 P3 Pt1 123.29(16) . . ?
C207 P3 C206 95.8(2) . . ?
C207 P3 C213 110.0(2) . . ?
C213 P3 Pt1 102.42(16) . . ?
C220 P4 Pt2 108.67(15) . . ?
C221 P4 Pt2 120.24(15) . . ?
C221 P4 C220 104.6(2) . . ?
C221 P4 C227 100.3(2) . . ?
C227 P4 Pt2 119.43(16) . . ?
C227 P4 C220 101.1(2) . . ?
Pt1 Si1 Pt2 65.32(3) . . ?
N1 Si1 Pt1 103.76(13) . . ?
N1 Si1 Pt2 168.94(14) . . ?
N1 Si1 C133 99.82(19) . . ?
N2 Si1 Pt1 129.83(13) . . ?
N2 Si1 Pt2 99.04(13) . . ?
N2 Si1 N1 86.64(18) . . ?
N2 Si1 C133 107.5(2) . . ?
C133 Si1 Pt1 118.30(16) . . ?
C133 Si1 Pt2 87.57(15) . . ?
Pt2 Si2 Pt1 64.19(3) . . ?
N3 Si2 Pt1 86.08(13) . . ?
N3 Si2 Pt2 147.67(14) . . ?
N3 Si2 N4 86.57(17) . . ?
N3 Si2 C233 103.5(2) . . ?
N4 Si2 Pt1 131.90(13) . . ?
N4 Si2 Pt2 103.47(13) . . ?
N4 Si2 C233 107.80(19) . . ?
C233 Si2 Pt1 120.14(15) . . ?
C233 Si2 Pt2 102.49(15) . . ?
C113 N1 Si1 121.0(3) . . ?
C114 N1 Si1 114.6(3) . . ?
C114 N1 C113 124.2(4) . . ?
C119 N2 Si1 113.6(3) . . ?
C119 N2 C120 118.2(4) . . ?
C120 N2 Si1 126.6(3) . . ?
C213 N3 Si2 125.6(3) . . ?
C214 N3 Si2 115.0(3) . . ?
C214 N3 C213 119.4(4) . . ?
C219 N4 Si2 114.1(3) . . ?
C219 N4 C220 120.1(3) . . ?
C220 N4 Si2 123.0(3) . . ?
C102 C101 C106 120.0(5) . . ?
C103 C102 C101 120.8(6) . . ?
C102 C103 C104 118.5(6) . . ?
C103 C104 C105 122.3(6) . . ?
C104 C105 C106 119.0(5) . . ?
C101 C106 P1 114.6(4) . . ?
C105 C106 P1 125.8(4) . . ?
C105 C106 C101 119.5(5) . . ?
C108 C107 P1 122.6(4) . . ?
C108 C107 C112 119.0(5) . . ?
C112 C107 P1 118.4(4) . . ?
C107 C108 C109 120.8(6) . . ?
C110 C109 C108 120.0(7) . . ?
C111 C110 C109 120.1(6) . . ?
C110 C111 C112 120.0(6) . . ?
C107 C112 C111 120.0(6) . . ?
N1 C113 P1 103.2(3) . . ?
N1 C114 C119 111.5(4) . . ?
C115 C114 N1 129.0(5) . . ?
C115 C114 C119 119.5(5) . . ?
C114 C115 C116 120.6(5) . . ?
C115 C116 C117 120.3(5) . . ?
C116 C117 C118 120.3(5) . . ?
C119 C118 C117 119.4(5) . . ?
N2 C119 C114 112.1(4) . . ?
C118 C119 N2 128.0(5) . . ?
C118 C119 C114 119.9(5) . . ?
N2 C120 P2 108.2(3) . . ?
C122 C121 P2 120.8(4) . . ?
C122 C121 C126 118.3(5) . . ?
C126 C121 P2 120.9(4) . . ?
C121 C122 C123 122.0(5) . . ?
C124 C123 C122 119.4(5) . . ?
C123 C124 C125 120.1(5) . . ?
C124 C125 C126 119.9(5) . . ?
C121 C126 C125 120.3(5) . . ?
C128 C127 P2 125.1(4) . . ?
C128 C127 C132 117.3(5) . . ?
C132 C127 P2 117.6(4) . . ?
C127 C128 C129 121.4(5) . . ?
C130 C129 C128 120.4(6) . . ?
C129 C130 C131 119.5(5) . . ?
C130 C131 C132 120.3(6) . . ?
C131 C132 C127 121.1(6) . . ?
C134 C133 Si1 120.5(4) . . ?
C134 C133 C138 116.8(4) . . ?
C138 C133 Si1 122.4(4) . . ?
C135 C134 C133 121.4(6) . . ?
C136 C135 C134 119.4(6) . . ?
C137 C136 C135 121.0(5) . . ?
C136 C137 C138 119.9(6) . . ?
C137 C138 C133 121.4(5) . . ?
C202 C201 C206 121.6(5) . . ?
C201 C202 C203 119.1(6) . . ?
C204 C203 C202 120.4(6) . . ?
C203 C204 C205 120.3(6) . . ?
C204 C205 C206 120.6(6) . . ?
C201 C206 P3 119.5(4) . . ?
C205 C206 P3 122.4(4) . . ?
C205 C206 C201 118.0(5) . . ?
C208 C207 P3 116.9(4) . . ?
C208 C207 C212 118.8(5) . . ?
C212 C207 P3 124.0(4) . . ?
C207 C208 C209 120.9(5) . . ?
C210 C209 C208 119.8(5) . . ?
C209 C210 C211 120.1(5) . . ?
C210 C211 C212 120.4(6) . . ?
C207 C212 C211 120.0(5) . . ?
N3 C213 P3 108.5(3) . . ?
N3 C214 C219 111.1(4) . . ?
C215 C214 N3 128.2(4) . . ?
C215 C214 C219 120.6(4) . . ?
C214 C215 C216 119.2(5) . . ?
C217 C216 C215 120.3(4) . . ?
C216 C217 C218 120.6(4) . . ?
C219 C218 C217 119.7(5) . . ?
N4 C219 C214 112.3(4) . . ?
N4 C219 C218 128.2(4) . . ?
C218 C219 C214 119.5(4) . . ?
N4 C220 P4 109.2(3) . . ?
C222 C221 P4 123.2(4) . . ?
C222 C221 C226 118.8(4) . . ?
C226 C221 P4 118.0(4) . . ?
C221 C222 C223 121.0(5) . . ?
C224 C223 C222 120.3(5) . . ?
C223 C224 C225 120.3(5) . . ?
C224 C225 C226 119.5(5) . . ?
C221 C226 C225 120.2(5) . . ?
C228 C227 P4 120.8(4) . . ?
C232 C227 P4 121.2(4) . . ?
C232 C227 C228 117.9(5) . . ?
C227 C228 C229 120.8(6) . . ?
C230 C229 C228 120.5(6) . . ?
C229 C230 C231 118.8(6) . . ?
C230 C231 C232 121.2(6) . . ?
C227 C232 C231 120.7(5) . . ?
C234 C233 Si2 119.5(4) . . ?
C234 C233 C238 117.4(5) . . ?
C238 C233 Si2 123.0(4) . . ?
C235 C234 C233 121.8(5) . . ?
C236 C235 C234 119.5(6) . . ?
C237 C236 C235 120.0(5) . . ?
C236 C237 C238 120.5(6) . . ?
C237 C238 C233 120.8(5) . . ?
C302 C303 C304 120.0 . . ?
C301 C302 C303 120.0 . . ?
C306 C301 C302 120.0 . . ?
C301 C306 C305 120.0 . . ?
C304 C305 C306 120.0 . . ?
C305 C304 C303 120.0 . . ?
C311 C316 C315 120.0 . . ?
C316 C311 C312 120.0 . . ?
C311 C312 C313 120.0 . . ?
C312 C313 C314 120.0 . . ?
C313 C314 C315 120.0 . . ?
C314 C315 C316 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AS1-106_Ni2
_database_code_depnum_ccdc_archive 'CCDC 1517411'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_audit_creation_date             2016-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2014/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H66 N4 Ni2 P4 Si2, 1.5(C6 H6)'
_chemical_formula_sum            'C85 H75 N4 Ni2 P4 Si2'
_chemical_formula_weight         1450.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6509(3)
_cell_length_b                   16.9249(6)
_cell_length_c                   17.6665(6)
_cell_angle_alpha                81.1890(12)
_cell_angle_beta                 77.4286(16)
_cell_angle_gamma                73.2272(17)
_cell_volume                     3518.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28791
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.55

# Sheldrick geometric approximatio 0.94 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_coefficient_mu    0.711
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            12476
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.135
_diffrn_reflns_theta_min         2.573
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9240
_reflns_number_total             12476
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12476
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+2.9456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C303-C302
 1.4 with sigma of 0.005
 C301-C302
 1.4 with sigma of 0.005
 C301_$1-C303
 1.4 with sigma of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C113(H11A,H11B), C120(H12A,H12B), C213(H21A,H21B), C220(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C115(H115), C116(H116),
 C117(H117), C118(H118), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C202(H202),
 C203(H203), C204(H204), C205(H205), C206(H206), C208(H208), C209(H209),
 C210(H210), C211(H211), C212(H212), C215(H215), C216(H216), C217(H217),
 C218(H218), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226),
 C228(H228), C229(H229), C230(H230), C231(H231), C232(H232), C234(H234),
 C235(H235), C236(H236), C237(H237), C238(H238), C1(H1), C2(H2), C3(H3), C4(H4),
  C5(H5), C6(H6), C301(H301), C302(H302), C303(H303)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.84694(3) 0.86050(2) 0.27600(2) 0.02351(11) Uani 1 1 d . . . . .
Ni2 Ni 0.83300(3) 0.73035(2) 0.22125(2) 0.02456(11) Uani 1 1 d . . . . .
P1 P 1.00407(6) 0.87414(5) 0.30463(5) 0.02495(18) Uani 1 1 d . . . . .
P2 P 0.70229(6) 0.94502(5) 0.34473(5) 0.02479(18) Uani 1 1 d . . . . .
P3 P 0.91643(7) 0.60644(5) 0.27102(5) 0.02726(19) Uani 1 1 d . . . . .
P4 P 0.81895(7) 0.72112(5) 0.10107(5) 0.02629(19) Uani 1 1 d . . . . .
Si1 Si 0.76818(7) 0.76109(5) 0.34957(5) 0.02418(19) Uani 1 1 d . . . . .
Si2 Si 0.95555(7) 0.80788(5) 0.16239(5) 0.02400(19) Uani 1 1 d . . . . .
N1 N 0.8143(2) 0.66593(16) 0.40716(15) 0.0273(6) Uani 1 1 d . . . . .
N2 N 0.7214(2) 0.80888(17) 0.43960(15) 0.0267(6) Uani 1 1 d . . . . .
N3 N 1.0157(2) 0.75493(16) 0.07579(15) 0.0268(6) Uani 1 1 d . . . . .
N4 N 1.0945(2) 0.80906(16) 0.16595(15) 0.0266(6) Uani 1 1 d . . . . .
C101 C 0.7039(3) 1.0519(2) 0.34619(19) 0.0280(7) Uani 1 1 d . . . . .
C102 C 0.7741(3) 1.0873(2) 0.2882(2) 0.0344(8) Uani 1 1 d . . . . .
H102 H 0.8221 1.0553 0.2481 0.041 Uiso 1 1 calc R . . . .
C103 C 0.7747(3) 1.1689(2) 0.2883(2) 0.0448(10) Uani 1 1 d . . . . .
H103 H 0.8228 1.1927 0.2481 0.054 Uiso 1 1 calc R . . . .
C104 C 0.7064(4) 1.2158(2) 0.3460(3) 0.0495(11) Uani 1 1 d . . . . .
H104 H 0.7093 1.2711 0.3466 0.059 Uiso 1 1 calc R . . . .
C105 C 0.6334(4) 1.1826(3) 0.4031(3) 0.0510(10) Uani 1 1 d . . . . .
H105 H 0.5841 1.2156 0.4420 0.061 Uiso 1 1 calc R . . . .
C106 C 0.6327(3) 1.1006(2) 0.4032(2) 0.0393(9) Uani 1 1 d . . . . .
H106 H 0.5830 1.0775 0.4427 0.047 Uiso 1 1 calc R . . . .
C107 C 0.5524(2) 0.9631(2) 0.34129(19) 0.0270(7) Uani 1 1 d . . . . .
C108 C 0.5032(3) 1.0230(2) 0.2866(2) 0.0352(8) Uani 1 1 d . . . . .
H108 H 0.5478 1.0536 0.2507 0.042 Uiso 1 1 calc R . . . .
C109 C 0.3904(3) 1.0384(3) 0.2838(2) 0.0447(9) Uani 1 1 d . . . . .
H109 H 0.3586 1.0788 0.2455 0.054 Uiso 1 1 calc R . . . .
C110 C 0.3241(3) 0.9951(3) 0.3366(2) 0.0443(10) Uani 1 1 d . . . . .
H110 H 0.2464 1.0063 0.3352 0.053 Uiso 1 1 calc R . . . .
C111 C 0.3708(3) 0.9361(2) 0.3910(2) 0.0396(9) Uani 1 1 d . . . . .
H111 H 0.3253 0.9064 0.4272 0.048 Uiso 1 1 calc R . . . .
C112 C 0.4845(3) 0.9195(2) 0.3932(2) 0.0326(8) Uani 1 1 d . . . . .
H112 H 0.5162 0.8779 0.4307 0.039 Uiso 1 1 calc R . . . .
C113 C 0.7052(3) 0.8967(2) 0.44514(18) 0.0267(7) Uani 1 1 d . . . . .
H11A H 0.7678 0.9057 0.4650 0.032 Uiso 1 1 calc R . . . .
H11B H 0.6337 0.9197 0.4802 0.032 Uiso 1 1 calc R . . . .
C114 C 0.7362(3) 0.7531(2) 0.50630(18) 0.0293(7) Uani 1 1 d . . . . .
C115 C 0.7125(3) 0.7712(2) 0.5827(2) 0.0397(9) Uani 1 1 d . . . . .
H115 H 0.6808 0.8268 0.5953 0.048 Uiso 1 1 calc R . . . .
C116 C 0.7360(4) 0.7065(3) 0.6413(2) 0.0496(10) Uani 1 1 d . . . . .
H116 H 0.7197 0.7182 0.6941 0.059 Uiso 1 1 calc R . . . .
C117 C 0.7823(3) 0.6261(3) 0.6231(2) 0.0478(10) Uani 1 1 d . . . . .
H117 H 0.7963 0.5829 0.6638 0.057 Uiso 1 1 calc R . . . .
C118 C 0.8091(3) 0.6068(2) 0.5462(2) 0.0374(8) Uani 1 1 d . . . . .
H118 H 0.8415 0.5511 0.5341 0.045 Uiso 1 1 calc R . . . .
C119 C 0.7875(3) 0.6708(2) 0.48740(18) 0.0285(7) Uani 1 1 d . . . . .
C120 C 0.8595(3) 0.5866(2) 0.37546(19) 0.0303(7) Uani 1 1 d . . . . .
H12A H 0.7997 0.5578 0.3820 0.036 Uiso 1 1 calc R . . . .
H12B H 0.9196 0.5512 0.4028 0.036 Uiso 1 1 calc R . . . .
C121 C 0.9256(3) 0.5047(2) 0.2404(2) 0.0335(8) Uani 1 1 d . . . . .
C122 C 1.0254(3) 0.4446(2) 0.2201(2) 0.0461(10) Uani 1 1 d . . . . .
H122 H 1.0948 0.4552 0.2210 0.055 Uiso 1 1 calc R . . . .
C123 C 1.0251(4) 0.3691(3) 0.1985(3) 0.0623(12) Uani 1 1 d . . . . .
H123 H 1.0939 0.3286 0.1845 0.075 Uiso 1 1 calc R . . . .
C124 C 0.9246(4) 0.3531(3) 0.1976(3) 0.0652(13) Uani 1 1 d . . . . .
H124 H 0.9244 0.3014 0.1830 0.078 Uiso 1 1 calc R . . . .
C125 C 0.8248(4) 0.4113(3) 0.2178(3) 0.0583(12) Uani 1 1 d . . . . .
H125 H 0.7557 0.3999 0.2171 0.070 Uiso 1 1 calc R . . . .
C126 C 0.8252(3) 0.4871(2) 0.2394(2) 0.0449(9) Uani 1 1 d . . . . .
H126 H 0.7560 0.5272 0.2535 0.054 Uiso 1 1 calc R . . . .
C127 C 1.0627(3) 0.6011(2) 0.2709(2) 0.0306(7) Uani 1 1 d . . . . .
C128 C 1.1383(3) 0.5962(2) 0.2002(2) 0.0372(8) Uani 1 1 d . . . . .
H128 H 1.1128 0.5959 0.1535 0.045 Uiso 1 1 calc R . . . .
C129 C 1.2504(3) 0.5917(2) 0.1973(3) 0.0447(10) Uani 1 1 d . . . . .
H129 H 1.3013 0.5878 0.1490 0.054 Uiso 1 1 calc R . . . .
C130 C 1.2877(3) 0.5929(2) 0.2644(3) 0.0491(11) Uani 1 1 d . . . . .
H130 H 1.3649 0.5881 0.2627 0.059 Uiso 1 1 calc R . . . .
C131 C 1.2134(3) 0.6011(2) 0.3341(3) 0.0470(10) Uani 1 1 d . . . . .
H131 H 1.2391 0.6040 0.3801 0.056 Uiso 1 1 calc R . . . .
C132 C 1.1012(3) 0.6052(2) 0.3377(2) 0.0379(8) Uani 1 1 d . . . . .
H132 H 1.0506 0.6109 0.3861 0.045 Uiso 1 1 calc R . . . .
C133 C 0.6417(3) 0.7470(2) 0.31451(19) 0.0278(7) Uani 1 1 d . . . . .
C134 C 0.5889(2) 0.8013(2) 0.25758(18) 0.0276(7) Uani 1 1 d . . . . .
H134 H 0.6221 0.8434 0.2297 0.033 Uiso 1 1 calc R . . . .
C135 C 0.4897(3) 0.7956(2) 0.2406(2) 0.0343(8) Uani 1 1 d . . . . .
H135 H 0.4559 0.8335 0.2016 0.041 Uiso 1 1 calc R . . . .
C136 C 0.4399(3) 0.7348(2) 0.2801(2) 0.0388(9) Uani 1 1 d . . . . .
H136 H 0.3717 0.7308 0.2688 0.047 Uiso 1 1 calc R . . . .
C137 C 0.4905(3) 0.6800(2) 0.3363(2) 0.0429(9) Uani 1 1 d . . . . .
H137 H 0.4566 0.6380 0.3636 0.051 Uiso 1 1 calc R . . . .
C138 C 0.5895(3) 0.6852(2) 0.3534(2) 0.0360(8) Uani 1 1 d . . . . .
H138 H 0.6229 0.6465 0.3921 0.043 Uiso 1 1 calc R . . . .
C201 C 1.0221(2) 0.9762(2) 0.31437(19) 0.0274(7) Uani 1 1 d . . . . .
C202 C 0.9881(3) 1.0081(2) 0.3870(2) 0.0337(8) Uani 1 1 d . . . . .
H202 H 0.9589 0.9758 0.4311 0.040 Uiso 1 1 calc R . . . .
C203 C 0.9962(3) 1.0859(2) 0.3957(2) 0.0407(9) Uani 1 1 d . . . . .
H203 H 0.9725 1.1065 0.4454 0.049 Uiso 1 1 calc R . . . .
C204 C 1.0384(3) 1.1339(2) 0.3324(2) 0.0420(9) Uani 1 1 d . . . . .
H204 H 1.0452 1.1869 0.3387 0.050 Uiso 1 1 calc R . . . .
C205 C 1.0708(3) 1.1044(2) 0.2600(2) 0.0392(9) Uani 1 1 d . . . . .
H205 H 1.0987 1.1376 0.2162 0.047 Uiso 1 1 calc R . . . .
C206 C 1.0628(3) 1.0260(2) 0.2510(2) 0.0347(8) Uani 1 1 d . . . . .
H206 H 1.0854 1.0063 0.2009 0.042 Uiso 1 1 calc R . . . .
C207 C 1.0559(3) 0.8160(2) 0.39235(19) 0.0275(7) Uani 1 1 d . . . . .
C208 C 0.9915(3) 0.7737(2) 0.4475(2) 0.0311(8) Uani 1 1 d . . . . .
H208 H 0.9172 0.7775 0.4417 0.037 Uiso 1 1 calc R . . . .
C209 C 1.0326(3) 0.7258(2) 0.5112(2) 0.0362(8) Uani 1 1 d . . . . .
H209 H 0.9868 0.6973 0.5487 0.043 Uiso 1 1 calc R . . . .
C210 C 1.1405(3) 0.7199(2) 0.5198(2) 0.0397(9) Uani 1 1 d . . . . .
H210 H 1.1698 0.6867 0.5628 0.048 Uiso 1 1 calc R . . . .
C211 C 1.2063(3) 0.7626(2) 0.4654(2) 0.0428(9) Uani 1 1 d . . . . .
H211 H 1.2804 0.7587 0.4715 0.051 Uiso 1 1 calc R . . . .
C212 C 1.1646(3) 0.8106(2) 0.4026(2) 0.0351(8) Uani 1 1 d . . . . .
H212 H 1.2099 0.8401 0.3660 0.042 Uiso 1 1 calc R . . . .
C213 C 1.1287(2) 0.8327(2) 0.22994(19) 0.0315(8) Uani 1 1 d . . . . .
H21A H 1.1700 0.8755 0.2104 0.038 Uiso 1 1 calc R . . . .
H21B H 1.1798 0.7839 0.2537 0.038 Uiso 1 1 calc R . . . .
C214 C 1.1763(2) 0.77522(19) 0.10483(18) 0.0260(7) Uani 1 1 d . . . . .
C215 C 1.2912(3) 0.7671(2) 0.09325(19) 0.0301(7) Uani 1 1 d . . . . .
H215 H 1.3213 0.7892 0.1275 0.036 Uiso 1 1 calc R . . . .
C216 C 1.3615(3) 0.7260(2) 0.0308(2) 0.0342(8) Uani 1 1 d . . . . .
H216 H 1.4399 0.7208 0.0223 0.041 Uiso 1 1 calc R . . . .
C217 C 1.3191(3) 0.6931(2) -0.0186(2) 0.0362(8) Uani 1 1 d . . . . .
H217 H 1.3685 0.6650 -0.0607 0.043 Uiso 1 1 calc R . . . .
C218 C 1.2033(3) 0.7007(2) -0.00738(19) 0.0320(8) Uani 1 1 d . . . . .
H218 H 1.1743 0.6772 -0.0412 0.038 Uiso 1 1 calc R . . . .
C219 C 1.1322(2) 0.74239(19) 0.05324(18) 0.0260(7) Uani 1 1 d . . . . .
C220 C 0.9634(3) 0.7033(2) 0.04560(19) 0.0310(8) Uani 1 1 d . . . . .
H22A H 1.0046 0.6441 0.0530 0.037 Uiso 1 1 calc R . . . .
H22B H 0.9631 0.7191 -0.0107 0.037 Uiso 1 1 calc R . . . .
C221 C 0.7699(3) 0.6356(2) 0.0822(2) 0.0312(8) Uani 1 1 d . . . . .
C222 C 0.6694(3) 0.6242(2) 0.1273(2) 0.0415(9) Uani 1 1 d . . . . .
H222 H 0.6326 0.6570 0.1693 0.050 Uiso 1 1 calc R . . . .
C223 C 0.6226(3) 0.5650(3) 0.1113(3) 0.0538(11) Uani 1 1 d . . . . .
H223 H 0.5528 0.5589 0.1411 0.065 Uiso 1 1 calc R . . . .
C224 C 0.6773(4) 0.5158(3) 0.0526(3) 0.0572(12) Uani 1 1 d . . . . .
H224 H 0.6453 0.4754 0.0416 0.069 Uiso 1 1 calc R . . . .
C225 C 0.7783(4) 0.5244(3) 0.0095(3) 0.0539(11) Uani 1 1 d . . . . .
H225 H 0.8170 0.4887 -0.0300 0.065 Uiso 1 1 calc R . . . .
C226 C 0.8245(3) 0.5847(2) 0.0232(2) 0.0425(9) Uani 1 1 d . . . . .
H226 H 0.8934 0.5912 -0.0079 0.051 Uiso 1 1 calc R . . . .
C227 C 0.7419(3) 0.8053(2) 0.03796(18) 0.0286(7) Uani 1 1 d . . . . .
C228 C 0.6270(3) 0.8170(2) 0.0412(2) 0.0373(8) Uani 1 1 d . . . . .
H228 H 0.5893 0.7807 0.0755 0.045 Uiso 1 1 calc R . . . .
C229 C 0.5675(3) 0.8804(3) -0.0047(2) 0.0472(10) Uani 1 1 d . . . . .
H229 H 0.4893 0.8877 -0.0014 0.057 Uiso 1 1 calc R . . . .
C230 C 0.6217(4) 0.9332(3) -0.0553(2) 0.0511(10) Uani 1 1 d . . . . .
H230 H 0.5812 0.9762 -0.0876 0.061 Uiso 1 1 calc R . . . .
C231 C 0.7343(3) 0.9232(3) -0.0588(2) 0.0500(10) Uani 1 1 d . . . . .
H231 H 0.7715 0.9598 -0.0931 0.060 Uiso 1 1 calc R . . . .
C232 C 0.7942(3) 0.8596(2) -0.0124(2) 0.0386(8) Uani 1 1 d . . . . .
H232 H 0.8720 0.8534 -0.0152 0.046 Uiso 1 1 calc R . . . .
C233 C 0.8834(2) 0.9219(2) 0.13538(18) 0.0265(7) Uani 1 1 d . . . . .
C234 C 0.7675(3) 0.9520(2) 0.13762(18) 0.0288(7) Uani 1 1 d . . . . .
H234 H 0.7209 0.9156 0.1573 0.035 Uiso 1 1 calc R . . . .
C235 C 0.7188(3) 1.0333(2) 0.1120(2) 0.0363(8) Uani 1 1 d . . . . .
H235 H 0.6399 1.0518 0.1143 0.044 Uiso 1 1 calc R . . . .
C236 C 0.7844(3) 1.0875(2) 0.0830(2) 0.0410(9) Uani 1 1 d . . . . .
H236 H 0.7511 1.1434 0.0657 0.049 Uiso 1 1 calc R . . . .
C237 C 0.8994(3) 1.0597(2) 0.0796(2) 0.0404(9) Uani 1 1 d . . . . .
H237 H 0.9451 1.0966 0.0596 0.049 Uiso 1 1 calc R . . . .
C238 C 0.9480(3) 0.9791(2) 0.10491(19) 0.0309(7) Uani 1 1 d . . . . .
H238 H 1.0271 0.9613 0.1019 0.037 Uiso 1 1 calc R . . . .
C1 C 0.4546(3) 1.2347(3) 0.1580(3) 0.0570(11) Uani 1 1 d . . . . .
H1 H 0.4608 1.1812 0.1443 0.068 Uiso 1 1 calc R . . . .
C2 C 0.5204(4) 1.2435(3) 0.2076(3) 0.0592(12) Uani 1 1 d . . . . .
H2 H 0.5709 1.1962 0.2284 0.071 Uiso 1 1 calc R . . . .
C3 C 0.5121(4) 1.3214(3) 0.2266(3) 0.0602(12) Uani 1 1 d . . . . .
H3 H 0.5575 1.3282 0.2603 0.072 Uiso 1 1 calc R . . . .
C4 C 0.4389(4) 1.3883(3) 0.1969(3) 0.0616(12) Uani 1 1 d . . . . .
H4 H 0.4332 1.4419 0.2101 0.074 Uiso 1 1 calc R . . . .
C5 C 0.3733(4) 1.3798(3) 0.1482(3) 0.0701(14) Uani 1 1 d . . . . .
H5 H 0.3224 1.4273 0.1279 0.084 Uiso 1 1 calc R . . . .
C6 C 0.3812(4) 1.3021(3) 0.1287(3) 0.0630(13) Uani 1 1 d . . . . .
H6 H 0.3356 1.2958 0.0950 0.076 Uiso 1 1 calc R . . . .
C301 C 0.4320(5) 0.5520(4) 0.5542(4) 0.102(2) Uani 1 1 d D . . . .
H301 H 0.3843 0.5873 0.5918 0.122 Uiso 1 1 calc R . . . .
C302 C 0.5474(5) 0.5380(4) 0.5440(4) 0.0925(19) Uani 1 1 d D . . . .
H302 H 0.5795 0.5643 0.5736 0.111 Uiso 1 1 calc R . . . .
C303 C 0.6146(4) 0.4851(4) 0.4902(4) 0.090(2) Uani 1 1 d D . . . .
H303 H 0.6939 0.4739 0.4834 0.108 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.6020(5) . ?
Ni1 P1 2.2358(8) . ?
Ni1 P2 2.2189(9) . ?
Ni1 Si1 2.2906(9) . ?
Ni1 Si2 2.3131(9) . ?
Ni2 P3 2.2015(9) . ?
Ni2 P4 2.2013(9) . ?
Ni2 Si1 2.3213(9) . ?
Ni2 Si2 2.2937(9) . ?
P1 C201 1.844(3) . ?
P1 C207 1.845(3) . ?
P1 C213 1.860(3) . ?
P2 C101 1.819(3) . ?
P2 C107 1.844(3) . ?
P2 C113 1.840(3) . ?
P3 C120 1.846(3) . ?
P3 C121 1.847(3) . ?
P3 C127 1.825(3) . ?
P4 C220 1.839(3) . ?
P4 C221 1.829(3) . ?
P4 C227 1.846(3) . ?
Si1 N1 1.784(3) . ?
Si1 N2 1.801(3) . ?
Si1 C133 1.922(3) . ?
Si2 N3 1.801(3) . ?
Si2 N4 1.778(2) . ?
Si2 C233 1.917(3) . ?
N1 C119 1.393(4) . ?
N1 C120 1.446(4) . ?
N2 C113 1.456(4) . ?
N2 C114 1.403(4) . ?
N3 C219 1.403(4) . ?
N3 C220 1.454(4) . ?
N4 C213 1.441(4) . ?
N4 C214 1.388(4) . ?
C101 C102 1.386(5) . ?
C101 C106 1.391(5) . ?
C102 C103 1.384(5) . ?
C103 C104 1.373(6) . ?
C104 C105 1.380(6) . ?
C105 C106 1.390(5) . ?
C107 C108 1.395(5) . ?
C107 C112 1.393(5) . ?
C108 C109 1.385(5) . ?
C109 C110 1.385(5) . ?
C110 C111 1.372(5) . ?
C111 C112 1.392(4) . ?
C114 C115 1.380(5) . ?
C114 C119 1.414(5) . ?
C115 C116 1.399(5) . ?
C116 C117 1.375(6) . ?
C117 C118 1.392(5) . ?
C118 C119 1.390(5) . ?
C121 C122 1.390(5) . ?
C121 C126 1.391(5) . ?
C122 C123 1.389(5) . ?
C123 C124 1.378(6) . ?
C124 C125 1.373(6) . ?
C125 C126 1.396(5) . ?
C127 C128 1.395(5) . ?
C127 C132 1.391(5) . ?
C128 C129 1.389(5) . ?
C129 C130 1.373(6) . ?
C130 C131 1.375(6) . ?
C131 C132 1.389(5) . ?
C133 C134 1.399(4) . ?
C133 C138 1.409(5) . ?
C134 C135 1.385(4) . ?
C135 C136 1.380(5) . ?
C136 C137 1.381(5) . ?
C137 C138 1.381(5) . ?
C201 C202 1.400(5) . ?
C201 C206 1.392(5) . ?
C202 C203 1.384(5) . ?
C203 C204 1.381(5) . ?
C204 C205 1.379(5) . ?
C205 C206 1.396(5) . ?
C207 C208 1.379(5) . ?
C207 C212 1.401(4) . ?
C208 C209 1.389(5) . ?
C209 C210 1.380(5) . ?
C210 C211 1.386(5) . ?
C211 C212 1.379(5) . ?
C214 C215 1.393(4) . ?
C214 C219 1.416(4) . ?
C215 C216 1.393(5) . ?
C216 C217 1.374(5) . ?
C217 C218 1.406(5) . ?
C218 C219 1.378(4) . ?
C221 C222 1.394(5) . ?
C221 C226 1.388(5) . ?
C222 C223 1.390(5) . ?
C223 C224 1.367(6) . ?
C224 C225 1.372(6) . ?
C225 C226 1.387(5) . ?
C227 C228 1.399(5) . ?
C227 C232 1.385(5) . ?
C228 C229 1.381(5) . ?
C229 C230 1.382(6) . ?
C230 C231 1.375(6) . ?
C231 C232 1.391(5) . ?
C233 C234 1.401(4) . ?
C233 C238 1.414(4) . ?
C234 C235 1.386(5) . ?
C235 C236 1.381(5) . ?
C236 C237 1.384(5) . ?
C237 C238 1.373(5) . ?
C1 C2 1.381(6) . ?
C1 C6 1.361(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.356(6) . ?
C4 C5 1.366(6) . ?
C5 C6 1.381(7) . ?
C301 C302 1.386(4) . ?
C301 C303 1.385(4) 2_666 ?
C302 C303 1.378(4) . ?
C303 C301 1.385(4) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 Ni2 124.16(3) . . ?
P1 Ni1 Si1 117.63(3) . . ?
P1 Ni1 Si2 87.40(3) . . ?
P2 Ni1 Ni2 123.61(3) . . ?
P2 Ni1 P1 107.81(3) . . ?
P2 Ni1 Si1 82.51(3) . . ?
P2 Ni1 Si2 154.45(4) . . ?
Si1 Ni1 Ni2 56.21(2) . . ?
Si1 Ni1 Si2 109.02(3) . . ?
Si2 Ni1 Ni2 55.26(2) . . ?
P3 Ni2 Ni1 118.99(3) . . ?
P3 Ni2 Si1 85.54(3) . . ?
P3 Ni2 Si2 113.33(3) . . ?
P4 Ni2 Ni1 126.52(3) . . ?
P4 Ni2 P3 108.37(4) . . ?
P4 Ni2 Si1 156.08(3) . . ?
P4 Ni2 Si2 84.18(3) . . ?
Si1 Ni2 Ni1 55.10(2) . . ?
Si2 Ni2 Ni1 55.96(2) . . ?
Si2 Ni2 Si1 108.62(3) . . ?
C201 P1 Ni1 122.00(10) . . ?
C201 P1 C207 99.07(14) . . ?
C201 P1 C213 101.99(15) . . ?
C207 P1 Ni1 119.96(10) . . ?
C207 P1 C213 98.81(15) . . ?
C213 P1 Ni1 111.30(10) . . ?
C101 P2 Ni1 119.26(11) . . ?
C101 P2 C107 98.57(14) . . ?
C101 P2 C113 106.00(15) . . ?
C107 P2 Ni1 126.89(10) . . ?
C113 P2 Ni1 102.78(11) . . ?
C113 P2 C107 100.52(15) . . ?
C120 P3 Ni2 112.39(11) . . ?
C120 P3 C121 98.18(15) . . ?
C121 P3 Ni2 127.97(11) . . ?
C127 P3 Ni2 109.41(11) . . ?
C127 P3 C120 102.86(15) . . ?
C127 P3 C121 103.01(15) . . ?
C220 P4 Ni2 105.04(11) . . ?
C220 P4 C227 101.56(15) . . ?
C221 P4 Ni2 118.53(12) . . ?
C221 P4 C220 104.61(15) . . ?
C221 P4 C227 99.17(14) . . ?
C227 P4 Ni2 125.24(11) . . ?
Ni1 Si1 Ni2 68.69(3) . . ?
N1 Si1 Ni1 137.05(9) . . ?
N1 Si1 Ni2 105.21(9) . . ?
N1 Si1 N2 86.68(12) . . ?
N1 Si1 C133 103.39(13) . . ?
N2 Si1 Ni1 98.23(9) . . ?
N2 Si1 Ni2 166.45(10) . . ?
N2 Si1 C133 109.79(13) . . ?
C133 Si1 Ni1 114.53(11) . . ?
C133 Si1 Ni2 74.25(10) . . ?
Ni2 Si2 Ni1 68.78(3) . . ?
N3 Si2 Ni1 166.95(9) . . ?
N3 Si2 Ni2 98.74(9) . . ?
N3 Si2 C233 110.27(13) . . ?
N4 Si2 Ni1 104.98(9) . . ?
N4 Si2 Ni2 137.21(10) . . ?
N4 Si2 N3 86.70(12) . . ?
N4 Si2 C233 103.56(13) . . ?
C233 Si2 Ni1 73.13(10) . . ?
C233 Si2 Ni2 113.80(10) . . ?
C119 N1 Si1 115.0(2) . . ?
C119 N1 C120 120.9(3) . . ?
C120 N1 Si1 123.4(2) . . ?
C113 N2 Si1 124.0(2) . . ?
C114 N2 Si1 114.1(2) . . ?
C114 N2 C113 118.8(3) . . ?
C219 N3 Si2 114.3(2) . . ?
C219 N3 C220 117.8(3) . . ?
C220 N3 Si2 124.6(2) . . ?
C213 N4 Si2 125.6(2) . . ?
C214 N4 Si2 115.1(2) . . ?
C214 N4 C213 118.9(2) . . ?
C102 C101 P2 120.0(3) . . ?
C102 C101 C106 118.7(3) . . ?
C106 C101 P2 121.3(3) . . ?
C103 C102 C101 120.3(3) . . ?
C104 C103 C102 120.6(4) . . ?
C103 C104 C105 120.1(4) . . ?
C104 C105 C106 119.4(4) . . ?
C105 C106 C101 120.9(4) . . ?
C108 C107 P2 120.2(2) . . ?
C112 C107 P2 121.9(3) . . ?
C112 C107 C108 117.9(3) . . ?
C109 C108 C107 121.1(3) . . ?
C110 C109 C108 120.0(3) . . ?
C111 C110 C109 119.8(3) . . ?
C110 C111 C112 120.4(3) . . ?
C111 C112 C107 120.8(3) . . ?
N2 C113 P2 104.5(2) . . ?
N2 C114 C119 112.0(3) . . ?
C115 C114 N2 127.6(3) . . ?
C115 C114 C119 120.4(3) . . ?
C114 C115 C116 118.9(4) . . ?
C117 C116 C115 120.6(4) . . ?
C116 C117 C118 121.3(4) . . ?
C119 C118 C117 118.6(4) . . ?
N1 C119 C114 112.0(3) . . ?
C118 C119 N1 127.9(3) . . ?
C118 C119 C114 120.1(3) . . ?
N1 C120 P3 107.5(2) . . ?
C122 C121 P3 124.5(3) . . ?
C122 C121 C126 118.3(3) . . ?
C126 C121 P3 117.2(3) . . ?
C123 C122 C121 121.0(4) . . ?
C124 C123 C122 119.8(4) . . ?
C125 C124 C123 120.4(4) . . ?
C124 C125 C126 119.7(4) . . ?
C121 C126 C125 120.8(4) . . ?
C128 C127 P3 118.8(3) . . ?
C132 C127 P3 122.8(3) . . ?
C132 C127 C128 118.3(3) . . ?
C129 C128 C127 120.8(4) . . ?
C130 C129 C128 120.0(4) . . ?
C129 C130 C131 120.1(4) . . ?
C130 C131 C132 120.4(4) . . ?
C131 C132 C127 120.4(4) . . ?
C134 C133 Si1 123.5(2) . . ?
C134 C133 C138 116.5(3) . . ?
C138 C133 Si1 119.5(2) . . ?
C135 C134 C133 122.1(3) . . ?
C136 C135 C134 120.0(3) . . ?
C135 C136 C137 119.2(3) . . ?
C138 C137 C136 121.0(3) . . ?
C137 C138 C133 121.0(3) . . ?
C202 C201 P1 119.6(2) . . ?
C206 C201 P1 122.6(3) . . ?
C206 C201 C202 117.7(3) . . ?
C203 C202 C201 121.1(3) . . ?
C204 C203 C202 120.4(3) . . ?
C205 C204 C203 119.5(3) . . ?
C204 C205 C206 120.2(3) . . ?
C201 C206 C205 121.0(3) . . ?
C208 C207 P1 121.3(2) . . ?
C208 C207 C212 118.3(3) . . ?
C212 C207 P1 120.3(3) . . ?
C207 C208 C209 121.6(3) . . ?
C210 C209 C208 119.4(3) . . ?
C209 C210 C211 119.9(3) . . ?
C212 C211 C210 120.4(3) . . ?
C211 C212 C207 120.5(3) . . ?
N4 C213 P1 110.4(2) . . ?
N4 C214 C215 127.5(3) . . ?
N4 C214 C219 112.4(3) . . ?
C215 C214 C219 120.0(3) . . ?
C214 C215 C216 119.1(3) . . ?
C217 C216 C215 121.0(3) . . ?
C216 C217 C218 120.4(3) . . ?
C219 C218 C217 119.4(3) . . ?
N3 C219 C214 111.4(3) . . ?
C218 C219 N3 128.5(3) . . ?
C218 C219 C214 120.1(3) . . ?
N3 C220 P4 106.1(2) . . ?
C222 C221 P4 117.8(3) . . ?
C226 C221 P4 123.4(3) . . ?
C226 C221 C222 118.7(3) . . ?
C223 C222 C221 120.5(4) . . ?
C224 C223 C222 119.9(4) . . ?
C223 C224 C225 120.3(4) . . ?
C224 C225 C226 120.6(4) . . ?
C225 C226 C221 120.0(4) . . ?
C228 C227 P4 120.3(3) . . ?
C232 C227 P4 121.8(3) . . ?
C232 C227 C228 118.0(3) . . ?
C229 C228 C227 121.1(3) . . ?
C228 C229 C230 120.0(4) . . ?
C231 C230 C229 119.7(4) . . ?
C230 C231 C232 120.4(4) . . ?
C227 C232 C231 120.8(3) . . ?
C234 C233 Si2 123.2(2) . . ?
C234 C233 C238 116.2(3) . . ?
C238 C233 Si2 120.4(2) . . ?
C235 C234 C233 121.9(3) . . ?
C236 C235 C234 120.3(3) . . ?
C235 C236 C237 119.2(3) . . ?
C238 C237 C236 120.6(3) . . ?
C237 C238 C233 121.8(3) . . ?
C6 C1 C2 120.5(5) . . ?
C3 C2 C1 119.6(4) . . ?
C4 C3 C2 119.5(5) . . ?
C3 C4 C5 121.1(5) . . ?
C4 C5 C6 119.8(5) . . ?
C1 C6 C5 119.5(5) . . ?
C303 C301 C302 120.5(5) 2_666 . ?
C303 C302 C301 118.5(5) . . ?
C302 C303 C301 120.9(5) . 2_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxford_structure_analysis_title 'AS1-106 At 15:39 on 17/ 9'
####################################################################### 
# 
# 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_AS2-24_Pd2
_database_code_depnum_ccdc_archive 'CCDC 1517410'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_audit_creation_date             2016-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H66 N4 P4 Pd2 Si2, 2(C6 H6)'
_chemical_formula_sum            'C88 H78 N4 P4 Pd2 Si2'
_chemical_formula_weight         1584.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5450(3)
_cell_length_b                   17.6245(6)
_cell_length_c                   17.7005(4)
_cell_angle_alpha                99.727(2)
_cell_angle_beta                 103.685(2)
_cell_angle_gamma                109.549(3)
_cell_volume                     3724.14(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1770
_cell_measurement_theta_min      3.6100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.1903
_exptl_crystal_size_mid          0.1403
_exptl_crystal_size_min          0.0611
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21940
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.426
_diffrn_reflns_theta_min         2.669
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   55.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   81.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega   24.00   88.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   98.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   54.00   88.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -45.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  135.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -77.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega   91.00  172.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577   45.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   98.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -45.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega   47.00  107.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00  106.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   90.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -30.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   76.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -30.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00  168.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577    0.0000   60.0000 122

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  110.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   98.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega    6.00   72.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 17 omega  -31.00   52.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
 18 omega  -30.00   97.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254    0.0000 -180.0000 127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_UB_11      -0.0136319000
_diffrn_orient_matrix_UB_12      0.0483517000
_diffrn_orient_matrix_UB_13      0.0752679000
_diffrn_orient_matrix_UB_21      -0.0365710000
_diffrn_orient_matrix_UB_22      -0.0807553000
_diffrn_orient_matrix_UB_23      0.0271291000
_diffrn_orient_matrix_UB_31      0.1210582000
_diffrn_orient_matrix_UB_32      0.0206523000
_diffrn_orient_matrix_UB_33      0.0475284000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12345
_reflns_number_total             14147
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.433
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         14147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+7.0042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1515
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C316) = Uanis(C311) = Uanis(C312) = Uanis(C313) = Uanis(C314) =
Uanis(C315)
Uanis(C107) = Uanis(C108) = Uanis(C109) = Uanis(C110) = Uanis(C111) =
Uanis(C112)
3.a Secondary CH2 refined with riding coordinates:
 C113(H11A,H11B), C120(H12A,H12B), C213(H21A,H21B), C220(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C115(H115), C116(H116),
 C117(H117), C118(H118), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C202(H202),
 C203(H203), C204(H204), C205(H205), C206(H206), C208(H208), C209(H209),
 C210(H210), C211(H211), C212(H212), C215(H215), C216(H216), C217(H217),
 C218(H218), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226),
 C228(H228), C229(H229), C230(H230), C231(H231), C232(H232), C234(H234),
 C235(H235), C236(H236), C237(H237), C238(H238), C316(H316), C315(H315),
 C311(H311), C312(H312), C313(H313), C314(H314), C301(H301), C302(H302),
 C303(H303), C304(H304), C305(H305), C306(H306)
3.c Fitted hexagon refined as free rotating group:
 C316(C315,C311,C312,C313,C314)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.61383(2) 0.30574(2) 0.26817(2) 0.01975(9) Uani 1 1 d . . . . .
Pd2 Pd 0.69099(2) 0.30821(2) 0.13565(2) 0.01889(9) Uani 1 1 d . . . . .
P1 P 0.44487(8) 0.20559(7) 0.26339(6) 0.0219(2) Uani 1 1 d . . . . .
P2 P 0.66669(9) 0.37616(7) 0.03347(6) 0.0225(2) Uani 1 1 d . . . . .
P3 P 0.70732(9) 0.37391(7) 0.40595(6) 0.0239(2) Uani 1 1 d . . . . .
P4 P 0.75608(8) 0.20859(6) 0.08640(6) 0.0200(2) Uani 1 1 d . . . . .
Si1 Si 0.50530(9) 0.29305(7) 0.12960(6) 0.0195(2) Uani 1 1 d . . . . .
Si2 Si 0.78472(9) 0.29274(7) 0.26667(7) 0.0197(2) Uani 1 1 d . . . . .
N1 N 0.3920(3) 0.1944(2) 0.1070(2) 0.0224(7) Uani 1 1 d . . . . .
N2 N 0.4590(3) 0.2847(2) 0.0231(2) 0.0229(7) Uani 1 1 d . . . . .
N3 N 0.8213(3) 0.2832(2) 0.3686(2) 0.0244(7) Uani 1 1 d . . . . .
N4 N 0.7950(3) 0.1945(2) 0.2367(2) 0.0228(7) Uani 1 1 d . . . . .
C101 C 0.4653(3) 0.1304(3) 0.3190(2) 0.0242(8) Uani 1 1 d . . . . .
C102 C 0.5627(4) 0.1175(3) 0.3286(3) 0.0293(9) Uani 1 1 d . . . . .
H102 H 0.6167 0.1485 0.3076 0.035 Uiso 1 1 calc R . . . .
C103 C 0.5824(4) 0.0597(3) 0.3688(3) 0.0339(10) Uani 1 1 d . . . . .
H103 H 0.6496 0.0517 0.3756 0.041 Uiso 1 1 calc R . . . .
C104 C 0.5030(5) 0.0143(4) 0.3985(3) 0.0446(13) Uani 1 1 d . . . . .
H104 H 0.5161 -0.0246 0.4265 0.054 Uiso 1 1 calc R . . . .
C105 C 0.4046(5) 0.0252(4) 0.3878(4) 0.0525(16) Uani 1 1 d . . . . .
H105 H 0.3498 -0.0072 0.4074 0.063 Uiso 1 1 calc R . . . .
C106 C 0.3853(5) 0.0833(4) 0.3485(3) 0.0411(12) Uani 1 1 d . . . . .
H106 H 0.3178 0.0909 0.3417 0.049 Uiso 1 1 calc R . . . .
C107 C 0.3294(5) 0.2229(4) 0.2882(4) 0.0491(6) Uani 1 1 d . . . . .
C108 C 0.3467(5) 0.2618(4) 0.3676(4) 0.0491(6) Uani 1 1 d . . . . .
H108 H 0.4186 0.2825 0.4056 0.059 Uiso 1 1 calc R . . . .
C109 C 0.2601(5) 0.2711(4) 0.3926(4) 0.0491(6) Uani 1 1 d . . . . .
H109 H 0.2729 0.2969 0.4476 0.059 Uiso 1 1 calc R . . . .
C110 C 0.1569(5) 0.2429(4) 0.3380(3) 0.0491(6) Uani 1 1 d . . . . .
H110 H 0.0979 0.2495 0.3548 0.059 Uiso 1 1 calc R . . . .
C111 C 0.1389(5) 0.2051(4) 0.2588(4) 0.0491(6) Uani 1 1 d . . . . .
H111 H 0.0672 0.1851 0.2207 0.059 Uiso 1 1 calc R . . . .
C112 C 0.2257(5) 0.1959(4) 0.2344(4) 0.0491(6) Uani 1 1 d . . . . .
H112 H 0.2127 0.1705 0.1792 0.059 Uiso 1 1 calc R . . . .
C113 C 0.3837(4) 0.1388(3) 0.1591(3) 0.0245(9) Uani 1 1 d . . . . .
H11A H 0.4243 0.1027 0.1490 0.029 Uiso 1 1 calc R . . . .
H11B H 0.3055 0.1026 0.1489 0.029 Uiso 1 1 calc R . . . .
C114 C 0.3253(3) 0.1624(3) 0.0265(3) 0.0229(8) Uani 1 1 d . . . . .
C115 C 0.2339(4) 0.0883(3) -0.0088(3) 0.0256(9) Uani 1 1 d . . . . .
H115 H 0.2104 0.0514 0.0227 0.031 Uiso 1 1 calc R . . . .
C116 C 0.1757(4) 0.0677(3) -0.0912(3) 0.0301(10) Uani 1 1 d . . . . .
H116 H 0.1119 0.0172 -0.1152 0.036 Uiso 1 1 calc R . . . .
C117 C 0.2104(4) 0.1203(3) -0.1376(3) 0.0324(10) Uani 1 1 d . . . . .
H117 H 0.1703 0.1060 -0.1933 0.039 Uiso 1 1 calc R . . . .
C118 C 0.3046(4) 0.1947(3) -0.1028(3) 0.0268(9) Uani 1 1 d . . . . .
H118 H 0.3284 0.2305 -0.1351 0.032 Uiso 1 1 calc R . . . .
C119 C 0.3634(3) 0.2161(3) -0.0212(2) 0.0220(8) Uani 1 1 d . . . . .
C120 C 0.5159(4) 0.3470(3) -0.0122(3) 0.0256(9) Uani 1 1 d . . . . .
H12A H 0.4976 0.3968 -0.0009 0.031 Uiso 1 1 calc R . . . .
H12B H 0.4935 0.3242 -0.0715 0.031 Uiso 1 1 calc R . . . .
C121 C 0.7285(4) 0.4900(3) 0.0676(3) 0.0262(9) Uani 1 1 d . . . . .
C122 C 0.8181(4) 0.5275(3) 0.1380(3) 0.0377(11) Uani 1 1 d . . . . .
H122 H 0.8461 0.4942 0.1665 0.045 Uiso 1 1 calc R . . . .
C123 C 0.8664(5) 0.6141(4) 0.1663(4) 0.0489(14) Uani 1 1 d . . . . .
H123 H 0.9276 0.6399 0.2145 0.059 Uiso 1 1 calc R . . . .
C124 C 0.8268(5) 0.6630(3) 0.1254(4) 0.0422(12) Uani 1 1 d . . . . .
H124 H 0.8601 0.7222 0.1455 0.051 Uiso 1 1 calc R . . . .
C125 C 0.7375(4) 0.6255(3) 0.0542(3) 0.0334(10) Uani 1 1 d . . . . .
H125 H 0.7099 0.6591 0.0258 0.040 Uiso 1 1 calc R . . . .
C126 C 0.6900(4) 0.5401(3) 0.0255(3) 0.0261(9) Uani 1 1 d . . . . .
H126 H 0.6302 0.5147 -0.0235 0.031 Uiso 1 1 calc R . . . .
C127 C 0.7114(4) 0.3581(3) -0.0565(3) 0.0315(10) Uani 1 1 d . . . . .
C128 C 0.6494(6) 0.2855(4) -0.1179(3) 0.0453(14) Uani 1 1 d . . . . .
H128 H 0.5860 0.2447 -0.1131 0.054 Uiso 1 1 calc R . . . .
C129 C 0.6809(7) 0.2726(4) -0.1872(4) 0.065(2) Uani 1 1 d . . . . .
H129 H 0.6374 0.2232 -0.2301 0.078 Uiso 1 1 calc R . . . .
C130 C 0.7734(8) 0.3299(5) -0.1940(5) 0.079(3) Uani 1 1 d . . . . .
H130 H 0.7932 0.3207 -0.2418 0.095 Uiso 1 1 calc R . . . .
C131 C 0.8390(7) 0.4022(5) -0.1304(5) 0.069(2) Uani 1 1 d . . . . .
H131 H 0.9045 0.4415 -0.1342 0.082 Uiso 1 1 calc R . . . .
C132 C 0.8071(5) 0.4159(4) -0.0615(4) 0.0445(13) Uani 1 1 d . . . . .
H132 H 0.8509 0.4648 -0.0182 0.053 Uiso 1 1 calc R . . . .
C133 C 0.4713(3) 0.3857(3) 0.1673(2) 0.0229(8) Uani 1 1 d . . . . .
C134 C 0.5481(4) 0.4675(3) 0.1840(3) 0.0275(9) Uani 1 1 d . . . . .
H134 H 0.6216 0.4762 0.1850 0.033 Uiso 1 1 calc R . . . .
C135 C 0.5204(5) 0.5367(3) 0.1990(3) 0.0393(12) Uani 1 1 d . . . . .
H135 H 0.5746 0.5914 0.2098 0.047 Uiso 1 1 calc R . . . .
C136 C 0.4144(5) 0.5260(4) 0.1983(3) 0.0450(14) Uani 1 1 d . . . . .
H136 H 0.3948 0.5729 0.2076 0.054 Uiso 1 1 calc R . . . .
C137 C 0.3373(5) 0.4461(4) 0.1839(3) 0.0470(14) Uani 1 1 d . . . . .
H137 H 0.2647 0.4382 0.1849 0.056 Uiso 1 1 calc R . . . .
C138 C 0.3646(4) 0.3773(3) 0.1680(3) 0.0330(10) Uani 1 1 d . . . . .
H138 H 0.3097 0.3229 0.1572 0.040 Uiso 1 1 calc R . . . .
C201 C 0.6417(4) 0.3567(3) 0.4848(3) 0.0310(10) Uani 1 1 d . . . . .
C202 C 0.6226(5) 0.2813(4) 0.5062(3) 0.0462(14) Uani 1 1 d . . . . .
H202 H 0.6454 0.2408 0.4814 0.055 Uiso 1 1 calc R . . . .
C203 C 0.5702(6) 0.2661(4) 0.5640(4) 0.0594(18) Uani 1 1 d . . . . .
H203 H 0.5581 0.2154 0.5793 0.071 Uiso 1 1 calc R . . . .
C204 C 0.5354(7) 0.3243(5) 0.5994(4) 0.071(2) Uani 1 1 d . . . . .
H204 H 0.4994 0.3133 0.6387 0.085 Uiso 1 1 calc R . . . .
C205 C 0.5526(5) 0.3974(5) 0.5783(4) 0.0589(18) Uani 1 1 d . . . . .
H205 H 0.5285 0.4370 0.6031 0.071 Uiso 1 1 calc R . . . .
C206 C 0.6059(4) 0.4147(4) 0.5199(3) 0.0401(12) Uani 1 1 d . . . . .
H206 H 0.6171 0.4654 0.5048 0.048 Uiso 1 1 calc R . . . .
C207 C 0.7646(4) 0.4874(3) 0.4308(3) 0.0268(9) Uani 1 1 d . . . . .
C208 C 0.7159(4) 0.5256(3) 0.3803(3) 0.0362(11) Uani 1 1 d . . . . .
H208 H 0.6532 0.4925 0.3344 0.043 Uiso 1 1 calc R . . . .
C209 C 0.7584(5) 0.6121(4) 0.3963(3) 0.0457(13) Uani 1 1 d . . . . .
H209 H 0.7249 0.6382 0.3613 0.055 Uiso 1 1 calc R . . . .
C210 C 0.8492(5) 0.6602(3) 0.4630(3) 0.0398(12) Uani 1 1 d . . . . .
H210 H 0.8785 0.7194 0.4737 0.048 Uiso 1 1 calc R . . . .
C211 C 0.8977(4) 0.6225(3) 0.5142(3) 0.0324(10) Uani 1 1 d . . . . .
H211 H 0.9603 0.6559 0.5601 0.039 Uiso 1 1 calc R . . . .
C212 C 0.8555(4) 0.5370(3) 0.4991(3) 0.0279(9) Uani 1 1 d . . . . .
H212 H 0.8882 0.5114 0.5351 0.033 Uiso 1 1 calc R . . . .
C213 C 0.8264(4) 0.3437(3) 0.4371(3) 0.0306(10) Uani 1 1 d . . . . .
H21A H 0.8965 0.3934 0.4540 0.037 Uiso 1 1 calc R . . . .
H21B H 0.8226 0.3190 0.4832 0.037 Uiso 1 1 calc R . . . .
C214 C 0.8427(3) 0.2129(3) 0.3762(3) 0.0240(8) Uani 1 1 d . . . . .
C215 C 0.8761(4) 0.1889(3) 0.4456(3) 0.0323(10) Uani 1 1 d . . . . .
H215 H 0.8910 0.2244 0.4972 0.039 Uiso 1 1 calc R . . . .
C216 C 0.8878(4) 0.1126(3) 0.4394(3) 0.0362(11) Uani 1 1 d . . . . .
H216 H 0.9097 0.0961 0.4869 0.043 Uiso 1 1 calc R . . . .
C217 C 0.8679(4) 0.0611(3) 0.3651(3) 0.0349(11) Uani 1 1 d . . . . .
H217 H 0.8761 0.0093 0.3618 0.042 Uiso 1 1 calc R . . . .
C218 C 0.8359(4) 0.0839(3) 0.2949(3) 0.0281(9) Uani 1 1 d . . . . .
H218 H 0.8215 0.0477 0.2438 0.034 Uiso 1 1 calc R . . . .
C219 C 0.8250(3) 0.1604(3) 0.2997(2) 0.0223(8) Uani 1 1 d . . . . .
C220 C 0.7490(4) 0.1406(3) 0.1551(2) 0.0241(8) Uani 1 1 d . . . . .
H22A H 0.6714 0.1029 0.1449 0.029 Uiso 1 1 calc R . . . .
H22B H 0.7918 0.1059 0.1466 0.029 Uiso 1 1 calc R . . . .
C221 C 0.8864(3) 0.2221(3) 0.0665(2) 0.0243(8) Uani 1 1 d . . . . .
C222 C 0.9200(4) 0.1554(3) 0.0542(3) 0.0336(10) Uani 1 1 d . . . . .
H222 H 0.8765 0.1027 0.0592 0.040 Uiso 1 1 calc R . . . .
C223 C 1.0160(5) 0.1653(4) 0.0349(3) 0.0432(13) Uani 1 1 d . . . . .
H223 H 1.0387 0.1198 0.0274 0.052 Uiso 1 1 calc R . . . .
C224 C 1.0787(4) 0.2412(4) 0.0266(4) 0.0480(14) Uani 1 1 d . . . . .
H224 H 1.1439 0.2479 0.0125 0.058 Uiso 1 1 calc R . . . .
C225 C 1.0463(5) 0.3082(4) 0.0389(4) 0.0552(16) Uani 1 1 d . . . . .
H225 H 1.0898 0.3606 0.0335 0.066 Uiso 1 1 calc R . . . .
C226 C 0.9507(4) 0.2986(3) 0.0591(3) 0.0391(12) Uani 1 1 d . . . . .
H226 H 0.9292 0.3446 0.0679 0.047 Uiso 1 1 calc R . . . .
C227 C 0.6529(3) 0.1384(3) -0.0092(3) 0.0239(8) Uani 1 1 d . . . . .
C228 C 0.6788(4) 0.1150(3) -0.0785(3) 0.0295(9) Uani 1 1 d . . . . .
H228 H 0.7539 0.1308 -0.0763 0.035 Uiso 1 1 calc R . . . .
C229 C 0.5958(4) 0.0688(3) -0.1510(3) 0.0343(10) Uani 1 1 d . . . . .
H229 H 0.6142 0.0524 -0.1980 0.041 Uiso 1 1 calc R . . . .
C230 C 0.4862(4) 0.0467(3) -0.1547(3) 0.0353(11) Uani 1 1 d . . . . .
H230 H 0.4293 0.0157 -0.2045 0.042 Uiso 1 1 calc R . . . .
C231 C 0.4596(4) 0.0694(3) -0.0865(3) 0.0314(10) Uani 1 1 d . . . . .
H231 H 0.3843 0.0535 -0.0892 0.038 Uiso 1 1 calc R . . . .
C232 C 0.5418(4) 0.1151(3) -0.0141(3) 0.0283(9) Uani 1 1 d . . . . .
H232 H 0.5227 0.1309 0.0327 0.034 Uiso 1 1 calc R . . . .
C233 C 0.9158(3) 0.3846(3) 0.2767(3) 0.0253(9) Uani 1 1 d . . . . .
C234 C 1.0102(4) 0.3719(3) 0.2684(3) 0.0333(10) Uani 1 1 d . . . . .
H234 H 1.0057 0.3166 0.2500 0.040 Uiso 1 1 calc R . . . .
C235 C 1.1096(4) 0.4390(4) 0.2865(3) 0.0483(15) Uani 1 1 d . . . . .
H235 H 1.1726 0.4292 0.2807 0.058 Uiso 1 1 calc R . . . .
C236 C 1.1182(5) 0.5200(4) 0.3131(3) 0.0514(16) Uani 1 1 d . . . . .
H236 H 1.1869 0.5657 0.3258 0.062 Uiso 1 1 calc R . . . .
C237 C 1.0261(5) 0.5343(3) 0.3210(3) 0.0436(13) Uani 1 1 d . . . . .
H237 H 1.0314 0.5899 0.3389 0.052 Uiso 1 1 calc R . . . .
C238 C 0.9260(4) 0.4672(3) 0.3028(3) 0.0297(10) Uani 1 1 d . . . . .
H238 H 0.8632 0.4775 0.3083 0.036 Uiso 1 1 calc R . . . .
C316 C 0.1008(6) -0.1306(5) 0.3370(4) 0.1181(18) Uani 1 1 d . . . . .
H316 H 0.1030 -0.1527 0.3825 0.142 Uiso 1 1 calc R . . . .
C315 C 0.0833(6) -0.0571(5) 0.3388(4) 0.1181(18) Uani 1 1 d G . . . .
H315 H 0.0736 -0.0289 0.3855 0.142 Uiso 1 1 calc R . . . .
C311 C 0.0801(6) -0.0247(4) 0.2723(5) 0.1181(18) Uani 1 1 d G . . . .
H311 H 0.0682 0.0256 0.2736 0.142 Uiso 1 1 calc R . . . .
C312 C 0.0944(6) -0.0658(5) 0.2041(4) 0.1181(18) Uani 1 1 d G . . . .
H312 H 0.0922 -0.0437 0.1586 0.142 Uiso 1 1 calc R . . . .
C313 C 0.1118(6) -0.1394(5) 0.2023(4) 0.1181(18) Uani 1 1 d G . . . .
H313 H 0.1216 -0.1675 0.1556 0.142 Uiso 1 1 calc R . . . .
C314 C 0.1150(6) -0.1718(4) 0.2687(5) 0.1181(18) Uani 1 1 d G . . . .
H314 H 0.1270 -0.2220 0.2675 0.142 Uiso 1 1 calc R . . . .
C301 C 0.7612(6) 0.8104(5) 0.3165(4) 0.0579(16) Uani 1 1 d . . . . .
H301 H 0.7766 0.7837 0.2720 0.069 Uiso 1 1 calc R . . . .
C302 C 0.6667(6) 0.8264(5) 0.3036(4) 0.0584(16) Uani 1 1 d . . . . .
H302 H 0.6169 0.8101 0.2504 0.070 Uiso 1 1 calc R . . . .
C303 C 0.6443(7) 0.8652(4) 0.3667(5) 0.0656(19) Uani 1 1 d . . . . .
H303 H 0.5803 0.8779 0.3577 0.079 Uiso 1 1 calc R . . . .
C304 C 0.7167(8) 0.8863(5) 0.4453(5) 0.081(3) Uani 1 1 d . . . . .
H304 H 0.7010 0.9119 0.4901 0.097 Uiso 1 1 calc R . . . .
C305 C 0.8110(8) 0.8695(5) 0.4568(5) 0.074(2) Uani 1 1 d . . . . .
H305 H 0.8605 0.8838 0.5098 0.089 Uiso 1 1 calc R . . . .
C306 C 0.8330(6) 0.8327(4) 0.3926(4) 0.0597(17) Uani 1 1 d . . . . .
H306 H 0.8987 0.8225 0.4008 0.072 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 2.7856(4) . ?
Pd1 P1 2.3484(11) . ?
Pd1 P3 2.3507(11) . ?
Pd1 Si1 2.4730(11) . ?
Pd1 Si2 2.4068(11) . ?
Pd2 P2 2.3512(11) . ?
Pd2 P4 2.3458(10) . ?
Pd2 Si1 2.4128(11) . ?
Pd2 Si2 2.4732(11) . ?
P1 C101 1.833(5) . ?
P1 C107 1.825(5) . ?
P1 C113 1.836(4) . ?
P2 C120 1.861(4) . ?
P2 C121 1.822(5) . ?
P2 C127 1.848(5) . ?
P3 C201 1.838(5) . ?
P3 C207 1.816(5) . ?
P3 C213 1.856(5) . ?
P4 C220 1.843(4) . ?
P4 C221 1.828(4) . ?
P4 C227 1.834(4) . ?
Si1 N1 1.796(4) . ?
Si1 N2 1.804(4) . ?
Si1 C133 1.898(4) . ?
Si2 N3 1.807(4) . ?
Si2 N4 1.784(4) . ?
Si2 C233 1.907(4) . ?
N1 C113 1.451(5) . ?
N1 C114 1.394(5) . ?
N2 C119 1.380(5) . ?
N2 C120 1.444(5) . ?
N3 C213 1.444(5) . ?
N3 C214 1.384(5) . ?
N4 C219 1.395(5) . ?
N4 C220 1.447(5) . ?
C101 C102 1.388(6) . ?
C101 C106 1.396(6) . ?
C102 C103 1.398(7) . ?
C103 C104 1.380(8) . ?
C104 C105 1.384(8) . ?
C105 C106 1.391(7) . ?
C107 C108 1.382(8) . ?
C107 C112 1.369(8) . ?
C108 C109 1.395(7) . ?
C109 C110 1.368(8) . ?
C110 C111 1.372(8) . ?
C111 C112 1.393(7) . ?
C114 C115 1.380(6) . ?
C114 C119 1.424(6) . ?
C115 C116 1.402(6) . ?
C116 C117 1.379(7) . ?
C117 C118 1.401(6) . ?
C118 C119 1.389(6) . ?
C121 C122 1.390(7) . ?
C121 C126 1.398(6) . ?
C122 C123 1.387(8) . ?
C123 C124 1.376(8) . ?
C124 C125 1.396(7) . ?
C125 C126 1.370(7) . ?
C127 C128 1.380(8) . ?
C127 C132 1.389(7) . ?
C128 C129 1.399(8) . ?
C129 C130 1.369(12) . ?
C130 C131 1.401(12) . ?
C131 C132 1.397(8) . ?
C133 C134 1.398(6) . ?
C133 C138 1.406(6) . ?
C134 C135 1.395(6) . ?
C135 C136 1.380(8) . ?
C136 C137 1.381(9) . ?
C137 C138 1.385(7) . ?
C201 C202 1.401(8) . ?
C201 C206 1.389(7) . ?
C202 C203 1.390(8) . ?
C203 C204 1.383(11) . ?
C204 C205 1.362(11) . ?
C205 C206 1.413(8) . ?
C207 C208 1.382(7) . ?
C207 C212 1.400(6) . ?
C208 C209 1.388(8) . ?
C209 C210 1.379(7) . ?
C210 C211 1.381(7) . ?
C211 C212 1.373(7) . ?
C214 C215 1.390(6) . ?
C214 C219 1.423(6) . ?
C215 C216 1.394(7) . ?
C216 C217 1.375(7) . ?
C217 C218 1.387(7) . ?
C218 C219 1.395(6) . ?
C221 C222 1.398(6) . ?
C221 C226 1.385(7) . ?
C222 C223 1.385(7) . ?
C223 C224 1.377(8) . ?
C224 C225 1.392(9) . ?
C225 C226 1.388(7) . ?
C227 C228 1.388(6) . ?
C227 C232 1.398(6) . ?
C228 C229 1.387(7) . ?
C229 C230 1.385(7) . ?
C230 C231 1.374(7) . ?
C231 C232 1.381(6) . ?
C233 C234 1.405(6) . ?
C233 C238 1.400(6) . ?
C234 C235 1.384(7) . ?
C235 C236 1.383(9) . ?
C236 C237 1.386(9) . ?
C237 C238 1.391(7) . ?
C316 C315 1.3900 . ?
C316 C314 1.3900 . ?
C315 C311 1.3900 . ?
C311 C312 1.3900 . ?
C312 C313 1.3900 . ?
C313 C314 1.3900 . ?
C301 C302 1.376(9) . ?
C301 C306 1.364(9) . ?
C302 C303 1.360(10) . ?
C303 C304 1.404(12) . ?
C304 C305 1.382(12) . ?
C305 C306 1.357(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Pd2 123.05(3) . . ?
P1 Pd1 P3 105.41(4) . . ?
P1 Pd1 Si1 81.73(4) . . ?
P1 Pd1 Si2 130.60(4) . . ?
P3 Pd1 Pd2 130.19(3) . . ?
P3 Pd1 Si1 154.65(4) . . ?
P3 Pd1 Si2 84.63(4) . . ?
Si1 Pd1 Pd2 54.23(3) . . ?
Si2 Pd1 Pd2 56.32(3) . . ?
Si2 Pd1 Si1 109.51(4) . . ?
P2 Pd2 Pd1 130.91(3) . . ?
P2 Pd2 Si1 84.58(4) . . ?
P2 Pd2 Si2 155.87(4) . . ?
P4 Pd2 Pd1 122.45(3) . . ?
P4 Pd2 P2 104.85(4) . . ?
P4 Pd2 Si1 129.77(4) . . ?
P4 Pd2 Si2 81.79(4) . . ?
Si1 Pd2 Pd1 56.26(3) . . ?
Si1 Pd2 Si2 109.31(4) . . ?
Si2 Pd2 Pd1 54.08(3) . . ?
C101 P1 Pd1 111.58(14) . . ?
C101 P1 C113 101.1(2) . . ?
C107 P1 Pd1 128.3(2) . . ?
C107 P1 C101 102.8(3) . . ?
C107 P1 C113 104.2(2) . . ?
C113 P1 Pd1 105.54(14) . . ?
C120 P2 Pd2 107.98(14) . . ?
C121 P2 Pd2 115.08(15) . . ?
C121 P2 C120 106.0(2) . . ?
C121 P2 C127 100.5(2) . . ?
C127 P2 Pd2 123.22(15) . . ?
C127 P2 C120 102.3(2) . . ?
C201 P3 Pd1 122.73(15) . . ?
C201 P3 C213 102.8(2) . . ?
C207 P3 Pd1 115.02(15) . . ?
C207 P3 C201 100.8(2) . . ?
C207 P3 C213 106.0(2) . . ?
C213 P3 Pd1 107.84(15) . . ?
C220 P4 Pd2 105.67(14) . . ?
C221 P4 Pd2 130.45(15) . . ?
C221 P4 C220 103.8(2) . . ?
C221 P4 C227 102.71(19) . . ?
C227 P4 Pd2 108.15(14) . . ?
C227 P4 C220 103.1(2) . . ?
Pd2 Si1 Pd1 69.51(3) . . ?
N1 Si1 Pd1 101.59(12) . . ?
N1 Si1 Pd2 124.27(13) . . ?
N1 Si1 N2 86.00(16) . . ?
N1 Si1 C133 112.84(18) . . ?
N2 Si1 Pd1 164.93(13) . . ?
N2 Si1 Pd2 95.45(12) . . ?
N2 Si1 C133 97.74(17) . . ?
C133 Si1 Pd1 91.32(13) . . ?
C133 Si1 Pd2 122.01(14) . . ?
Pd1 Si2 Pd2 69.60(3) . . ?
N3 Si2 Pd1 95.13(12) . . ?
N3 Si2 Pd2 164.73(13) . . ?
N3 Si2 C233 98.50(18) . . ?
N4 Si2 Pd1 123.12(13) . . ?
N4 Si2 Pd2 101.83(12) . . ?
N4 Si2 N3 86.21(17) . . ?
N4 Si2 C233 112.16(19) . . ?
C233 Si2 Pd1 123.68(15) . . ?
C233 Si2 Pd2 90.53(13) . . ?
C113 N1 Si1 124.2(3) . . ?
C114 N1 Si1 115.1(3) . . ?
C114 N1 C113 118.5(3) . . ?
C119 N2 Si1 115.0(3) . . ?
C119 N2 C120 122.7(3) . . ?
C120 N2 Si1 122.2(3) . . ?
C213 N3 Si2 122.7(3) . . ?
C214 N3 Si2 115.0(3) . . ?
C214 N3 C213 122.3(4) . . ?
C219 N4 Si2 115.1(3) . . ?
C219 N4 C220 118.2(3) . . ?
C220 N4 Si2 124.7(3) . . ?
C102 C101 P1 118.1(3) . . ?
C102 C101 C106 119.2(4) . . ?
C106 C101 P1 122.7(4) . . ?
C101 C102 C103 121.0(4) . . ?
C104 C103 C102 119.2(5) . . ?
C103 C104 C105 120.4(5) . . ?
C104 C105 C106 120.4(5) . . ?
C105 C106 C101 119.8(5) . . ?
C108 C107 P1 117.5(4) . . ?
C112 C107 P1 124.2(4) . . ?
C112 C107 C108 118.1(5) . . ?
C107 C108 C109 120.9(5) . . ?
C110 C109 C108 120.1(5) . . ?
C109 C110 C111 119.6(5) . . ?
C110 C111 C112 119.9(5) . . ?
C107 C112 C111 121.3(5) . . ?
N1 C113 P1 106.6(3) . . ?
N1 C114 C119 111.5(4) . . ?
C115 C114 N1 128.3(4) . . ?
C115 C114 C119 120.2(4) . . ?
C114 C115 C116 119.8(4) . . ?
C117 C116 C115 120.4(4) . . ?
C116 C117 C118 120.3(4) . . ?
C119 C118 C117 120.2(4) . . ?
N2 C119 C114 112.1(4) . . ?
N2 C119 C118 128.7(4) . . ?
C118 C119 C114 119.1(4) . . ?
N2 C120 P2 107.5(3) . . ?
C122 C121 P2 117.9(3) . . ?
C122 C121 C126 119.4(4) . . ?
C126 C121 P2 122.6(4) . . ?
C123 C122 C121 119.5(5) . . ?
C124 C123 C122 120.7(5) . . ?
C123 C124 C125 119.9(5) . . ?
C126 C125 C124 119.7(5) . . ?
C125 C126 C121 120.7(4) . . ?
C128 C127 P2 119.0(4) . . ?
C128 C127 C132 120.4(5) . . ?
C132 C127 P2 120.6(4) . . ?
C127 C128 C129 119.3(6) . . ?
C130 C129 C128 121.0(7) . . ?
C129 C130 C131 119.9(6) . . ?
C132 C131 C130 119.3(7) . . ?
C127 C132 C131 120.0(6) . . ?
C134 C133 Si1 120.6(3) . . ?
C134 C133 C138 116.0(4) . . ?
C138 C133 Si1 122.7(4) . . ?
C135 C134 C133 122.2(5) . . ?
C136 C135 C134 120.1(5) . . ?
C135 C136 C137 119.1(5) . . ?
C136 C137 C138 120.7(5) . . ?
C137 C138 C133 121.9(5) . . ?
C202 C201 P3 118.8(4) . . ?
C206 C201 P3 121.2(4) . . ?
C206 C201 C202 119.9(5) . . ?
C203 C202 C201 119.5(6) . . ?
C204 C203 C202 120.4(6) . . ?
C205 C204 C203 120.4(6) . . ?
C204 C205 C206 120.5(6) . . ?
C201 C206 C205 119.2(6) . . ?
C208 C207 P3 118.4(4) . . ?
C208 C207 C212 119.2(4) . . ?
C212 C207 P3 122.4(4) . . ?
C207 C208 C209 120.2(5) . . ?
C210 C209 C208 120.0(5) . . ?
C209 C210 C211 120.2(5) . . ?
C212 C211 C210 120.1(5) . . ?
C211 C212 C207 120.3(4) . . ?
N3 C213 P3 107.6(3) . . ?
N3 C214 C215 129.3(4) . . ?
N3 C214 C219 111.5(4) . . ?
C215 C214 C219 119.1(4) . . ?
C214 C215 C216 120.1(4) . . ?
C217 C216 C215 120.5(4) . . ?
C216 C217 C218 120.8(4) . . ?
C217 C218 C219 119.7(4) . . ?
N4 C219 C214 112.0(4) . . ?
N4 C219 C218 128.2(4) . . ?
C218 C219 C214 119.8(4) . . ?
N4 C220 P4 107.2(3) . . ?
C222 C221 P4 121.2(3) . . ?
C226 C221 P4 119.6(4) . . ?
C226 C221 C222 119.1(4) . . ?
C223 C222 C221 120.7(5) . . ?
C224 C223 C222 119.9(5) . . ?
C223 C224 C225 119.9(5) . . ?
C226 C225 C224 120.2(5) . . ?
C221 C226 C225 120.2(5) . . ?
C228 C227 P4 123.6(3) . . ?
C228 C227 C232 118.7(4) . . ?
C232 C227 P4 117.3(3) . . ?
C229 C228 C227 120.5(4) . . ?
C230 C229 C228 119.9(4) . . ?
C231 C230 C229 120.1(4) . . ?
C230 C231 C232 120.3(4) . . ?
C231 C232 C227 120.5(4) . . ?
C234 C233 Si2 121.0(4) . . ?
C238 C233 Si2 120.9(3) . . ?
C238 C233 C234 117.6(4) . . ?
C235 C234 C233 120.8(5) . . ?
C236 C235 C234 120.7(5) . . ?
C235 C236 C237 119.6(5) . . ?
C236 C237 C238 119.9(5) . . ?
C237 C238 C233 121.3(5) . . ?
C315 C316 C314 120.0 . . ?
C311 C315 C316 120.0 . . ?
C315 C311 C312 120.0 . . ?
C311 C312 C313 120.0 . . ?
C314 C313 C312 120.0 . . ?
C313 C314 C316 120.0 . . ?
C306 C301 C302 120.5(7) . . ?
C303 C302 C301 120.3(7) . . ?
C302 C303 C304 119.3(8) . . ?
C305 C304 C303 119.4(7) . . ?
C306 C305 C304 120.1(8) . . ?
C305 C306 C301 120.4(7) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 0 0.0306 -0.0009 1.0001 -0.0013 0.0483 -0.0808 0.0205
0 -1 0 0.0306 0.0009 -1.0001 0.0013 -0.0483 0.0808 -0.0205
0 0 1 0.0636 0.0002 0.0007 0.9989 0.0752 0.0270 0.0475
0 0 -1 0.0636 -0.0002 -0.0007 -0.9989 -0.0752 -0.0270 -0.0475
-5 2 2 0.0898 -5.0012 1.9881 2.0012 0.3149 0.0766 -0.4693
5 -2 -2 0.0898 5.0012 -1.9881 -2.0012 -0.3149 -0.0766 0.4693
0 -4 5 0.0559 0.0046 -3.9969 4.9997 0.1830 0.4582 0.1556


_ins_header                      
;
TITL ARUP_1_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  13.544988  17.624474  17.700482  99.7268 103.6852 109.5491
ZERR    2.00   0.000307   0.000617   0.000399   0.0024   0.0019   0.0026
LATT  1
SFAC C H N Si P Pt
UNIT 152.00 132.00 8.00 4.00 8.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
