# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 2464517'
loop_
_audit_author_name
_audit_author_address
'Rishukumar Panday'
;IISER Pune
India
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2025-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H100 Cl2 Cu2 N6 P2 Si2, 2[C7H8]'
_chemical_formula_sum            'C78 H100 Cl2 Cu2 N6 P2 Si2'
_chemical_formula_weight         1437.73
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.856(5)
_cell_length_b                   18.909(7)
_cell_length_c                   33.767(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8847(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.9228.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.252
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            201058
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.171
_diffrn_reflns_theta_max         25.171
_diffrn_reflns_theta_min         1.206
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.88
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6528
_reflns_number_total             7837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.171
_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)+(0.0266P)²+32.6567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C34(H34), C37(H37)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50595(4) 0.50632(3) 0.54224(2) 0.03154(16) Uani 1 1 d . . . . .
Cl1 Cl 0.4504(19) 0.4096(4) 0.50650(12) 0.039(3) Uani 0.67(5) 1 d . . P A 1
Cl1A Cl 0.492(2) 0.4052(4) 0.5050(2) 0.021(3) Uani 0.33(5) 1 d . . P A 2
P1 P 0.47353(7) 0.53561(5) 0.68970(3) 0.0176(2) Uani 1 1 d . . . . .
Si1 Si 0.53750(8) 0.52142(5) 0.60503(3) 0.0178(2) Uani 1 1 d . . . . .
N1 N 0.4520(2) 0.50325(16) 0.64224(9) 0.0168(7) Uani 1 1 d . . . . .
N2 N 0.6606(2) 0.49299(16) 0.62092(9) 0.0188(7) Uani 1 1 d . . . . .
N3 N 0.6091(2) 0.60035(16) 0.62130(10) 0.0197(7) Uani 1 1 d . . . . .
C1 C 0.6886(3) 0.56145(19) 0.62450(11) 0.0179(8) Uani 1 1 d . . . . .
C2 C 0.7885(3) 0.5850(2) 0.63201(12) 0.0210(8) Uani 1 1 d . . . . .
C3 C 0.8517(3) 0.6057(2) 0.60178(13) 0.0270(9) Uani 1 1 d . . . . .
H3 H 0.829218 0.608536 0.575246 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9472(3) 0.6219(2) 0.61045(13) 0.0336(11) Uani 1 1 d . . . . .
H4 H 0.989922 0.635386 0.589794 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9801(3) 0.6185(3) 0.64895(13) 0.0341(11) Uani 1 1 d . . . . .
H5 H 1.045576 0.629423 0.654651 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9184(3) 0.5994(2) 0.67928(13) 0.0315(10) Uani 1 1 d . . . . .
H6 H 0.941375 0.597935 0.705772 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8228(3) 0.5823(2) 0.67113(12) 0.0240(9) Uani 1 1 d . . . . .
H7 H 0.780776 0.568837 0.692020 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7230(3) 0.4334(2) 0.60678(13) 0.0242(9) Uani 1 1 d . . . . .
C9 C 0.7563(3) 0.4469(2) 0.56397(13) 0.0360(11) Uani 1 1 d . . . . .
H9A H 0.699733 0.452264 0.546805 0.054 Uiso 1 1 calc R U . . .
H9B H 0.795177 0.406800 0.554806 0.054 Uiso 1 1 calc R U . . .
H9C H 0.795143 0.490149 0.563029 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8104(3) 0.4205(2) 0.63370(15) 0.0349(11) Uani 1 1 d . . . . .
H10A H 0.856563 0.459332 0.630620 0.052 Uiso 1 1 calc R U . . .
H10B H 0.841346 0.375783 0.626363 0.052 Uiso 1 1 calc R U . . .
H10C H 0.788970 0.418088 0.661334 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6588(3) 0.3680(2) 0.60709(14) 0.0307(10) Uani 1 1 d . . . . .
H11A H 0.640809 0.356641 0.634426 0.046 Uiso 1 1 calc R U . . .
H11B H 0.693802 0.328080 0.595471 0.046 Uiso 1 1 calc R U . . .
H11C H 0.600365 0.377337 0.591573 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6010(3) 0.6793(2) 0.62240(13) 0.0263(9) Uani 1 1 d . . . . .
C13 C 0.6514(4) 0.7105(2) 0.58585(13) 0.0346(11) Uani 1 1 d . . . . .
H13A H 0.721084 0.702574 0.587862 0.052 Uiso 1 1 calc R U . . .
H13B H 0.638518 0.761442 0.584476 0.052 Uiso 1 1 calc R U . . .
H13C H 0.626663 0.687539 0.561899 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6435(4) 0.7083(2) 0.66098(14) 0.0397(12) Uani 1 1 d . . . . .
H14A H 0.614541 0.683550 0.683558 0.060 Uiso 1 1 calc R U . . .
H14B H 0.629594 0.758982 0.662975 0.060 Uiso 1 1 calc R U . . .
H14C H 0.713469 0.700895 0.661111 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4942(3) 0.6975(2) 0.61999(16) 0.0395(12) Uani 1 1 d . . . . .
H15A H 0.468426 0.681845 0.594422 0.059 Uiso 1 1 calc R U . . .
H15B H 0.485927 0.748766 0.622531 0.059 Uiso 1 1 calc R U . . .
H15C H 0.459489 0.673626 0.641448 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4982(3) 0.4590(2) 0.72183(11) 0.0226(9) Uani 1 1 d . . . . .
C17 C 0.5846(3) 0.4236(2) 0.71460(12) 0.0252(9) Uani 1 1 d . . . . .
H17 H 0.621205 0.435162 0.691697 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6183(4) 0.3719(2) 0.74024(14) 0.0370(11) Uani 1 1 d . . . . .
H18 H 0.677056 0.348037 0.734640 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5666(4) 0.3550(2) 0.77390(13) 0.0404(12) Uani 1 1 d . . . . .
H19 H 0.589322 0.319230 0.791281 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4818(4) 0.3903(2) 0.78222(14) 0.0393(12) Uani 1 1 d . . . . .
H20 H 0.447160 0.379409 0.805719 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4465(3) 0.4418(2) 0.75645(12) 0.0283(10) Uani 1 1 d . . . . .
H21 H 0.387616 0.465381 0.762248 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3557(3) 0.5672(2) 0.70753(11) 0.0196(8) Uani 1 1 d . . . . .
C23 C 0.3524(3) 0.6389(2) 0.71895(11) 0.0257(9) Uani 1 1 d . . . . .
H23 H 0.409569 0.666592 0.717582 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2680(3) 0.6698(2) 0.73209(12) 0.0302(10) Uani 1 1 d . . . . .
H24 H 0.267392 0.717938 0.740166 0.036 Uiso 1 1 calc R U . . .
C25 C 0.1841(3) 0.6300(3) 0.73338(13) 0.0346(11) Uani 1 1 d . . . . .
H25 H 0.125559 0.651268 0.741947 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1850(3) 0.5596(2) 0.72227(12) 0.0298(10) Uani 1 1 d . . . . .
H26 H 0.127182 0.532600 0.723099 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2704(3) 0.5285(2) 0.70994(12) 0.0257(9) Uani 1 1 d . . . . .
H27 H 0.270767 0.479846 0.702983 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3594(3) 0.4701(2) 0.63238(11) 0.0214(8) Uani 1 1 d . . . . .
C29 C 0.3423(3) 0.3984(2) 0.64093(13) 0.0277(10) Uani 1 1 d . . . . .
C30 C 0.2475(3) 0.3728(3) 0.63811(15) 0.0403(12) Uani 1 1 d . . . . .
H30 H 0.234582 0.325145 0.645245 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1720(3) 0.4155(3) 0.62510(16) 0.0472(14) Uani 1 1 d . . . . .
H31 H 0.107722 0.398053 0.624383 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1923(3) 0.4829(3) 0.61341(14) 0.0361(11) Uani 1 1 d . . . . .
H32 H 0.141589 0.511447 0.603243 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2849(3) 0.5115(2) 0.61583(12) 0.0258(9) Uani 1 1 d . . . . .
C34 C 0.4232(3) 0.3460(2) 0.64859(13) 0.0293(10) Uani 1 1 d . . . . .
H34 H 0.483851 0.373419 0.653166 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4067(4) 0.2983(2) 0.68464(14) 0.0419(12) Uani 1 1 d . . . . .
H35A H 0.394626 0.327590 0.708056 0.063 Uiso 1 1 calc R U . . .
H35B H 0.464112 0.269063 0.689110 0.063 Uiso 1 1 calc R U . . .
H35C H 0.350873 0.267655 0.679820 0.063 Uiso 1 1 calc R U . . .
C36 C 0.4367(3) 0.3016(2) 0.61063(14) 0.0335(11) Uani 1 1 d . . . . .
H36A H 0.379319 0.272382 0.606248 0.050 Uiso 1 1 calc R U . . .
H36B H 0.493412 0.271093 0.613577 0.050 Uiso 1 1 calc R U . . .
H36C H 0.446036 0.333256 0.587957 0.050 Uiso 1 1 calc R U . . .
C37 C 0.3025(3) 0.5842(2) 0.59785(12) 0.0290(10) Uani 1 1 d . . . . .
H37 H 0.371955 0.596183 0.602206 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2426(3) 0.6429(3) 0.61644(14) 0.0390(12) Uani 1 1 d . . . . .
H38A H 0.174258 0.635298 0.610289 0.058 Uiso 1 1 calc R U . . .
H38B H 0.263266 0.688631 0.605800 0.058 Uiso 1 1 calc R U . . .
H38C H 0.251697 0.642428 0.645223 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2856(4) 0.5812(3) 0.55300(14) 0.0504(14) Uani 1 1 d . . . . .
H39A H 0.320745 0.540921 0.541832 0.076 Uiso 1 1 calc R U . . .
H39B H 0.308924 0.625090 0.540826 0.076 Uiso 1 1 calc R U . . .
H39C H 0.216506 0.575832 0.547686 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.8674(14) 5_666 ?
Cu1 Cl1 2.367(5) 5_666 ?
Cu1 Cl1 2.323(5) . ?
Cu1 Cl1A 2.312(8) 5_666 ?
Cu1 Cl1A 2.297(7) . ?
Cu1 Si1 2.1835(14) . ?
P1 N1 1.741(3) . ?
P1 C16 1.842(4) . ?
P1 C22 1.840(4) . ?
Si1 N1 1.761(3) . ?
Si1 N2 1.867(3) . ?
Si1 N3 1.875(3) . ?
N1 C28 1.466(5) . ?
N2 C1 1.357(5) . ?
N2 C8 1.499(5) . ?
N3 C1 1.329(5) . ?
N3 C12 1.497(5) . ?
C1 C2 1.476(5) . ?
C2 C3 1.400(6) . ?
C2 C7 1.405(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.539(6) . ?
C8 C10 1.533(6) . ?
C8 C11 1.523(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.537(6) . ?
C12 C14 1.531(6) . ?
C12 C15 1.521(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.394(6) . ?
C16 C21 1.409(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(6) . ?
C22 C27 1.392(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(6) . ?
C28 C33 1.412(6) . ?
C29 C30 1.402(6) . ?
C29 C34 1.519(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.364(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(6) . ?
C33 C37 1.522(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.532(6) . ?
C34 C36 1.543(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.520(6) . ?
C37 C39 1.533(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cu1 53.02(12) . 5_666 ?
Cl1 Cu1 Cu1 51.61(11) 5_666 5_666 ?
Cl1 Cu1 Cl1 104.62(18) . 5_666 ?
Cl1A Cu1 Cl1A 103.1(2) . 5_666 ?
Si1 Cu1 Cu1 171.27(5) . 5_666 ?
Si1 Cu1 Cl1 132.36(10) . . ?
Si1 Cu1 Cl1 122.42(18) . 5_666 ?
Si1 Cu1 Cl1A 131.1(2) . . ?
Si1 Cu1 Cl1A 125.0(2) . 5_666 ?
Cu1 Cl1 Cu1 75.37(18) . 5_666 ?
Cu1 Cl1A Cu1 76.9(2) . 5_666 ?
N1 P1 C16 107.31(16) . . ?
N1 P1 C22 105.28(16) . . ?
C22 P1 C16 103.12(18) . . ?
N1 Si1 Cu1 122.20(12) . . ?
N1 Si1 N2 110.69(15) . . ?
N1 Si1 N3 107.59(15) . . ?
N2 Si1 Cu1 115.11(11) . . ?
N2 Si1 N3 70.20(14) . . ?
N3 Si1 Cu1 119.65(11) . . ?
P1 N1 Si1 118.24(17) . . ?
C28 N1 P1 120.6(2) . . ?
C28 N1 Si1 120.7(2) . . ?
C1 N2 Si1 90.7(2) . . ?
C1 N2 C8 125.5(3) . . ?
C8 N2 Si1 130.7(3) . . ?
C1 N3 Si1 91.3(2) . . ?
C1 N3 C12 127.8(3) . . ?
C12 N3 Si1 139.5(3) . . ?
N2 C1 C2 124.9(3) . . ?
N3 C1 N2 106.5(3) . . ?
N3 C1 C2 128.6(3) . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 C7 118.9(4) . . ?
C7 C2 C1 117.9(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
N2 C8 C9 110.4(3) . . ?
N2 C8 C10 112.7(3) . . ?
N2 C8 C11 105.7(3) . . ?
C10 C8 C9 110.3(4) . . ?
C11 C8 C9 108.4(4) . . ?
C11 C8 C10 109.1(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 109.2(3) . . ?
N3 C12 C14 110.4(3) . . ?
N3 C12 C15 107.4(3) . . ?
C14 C12 C13 111.8(4) . . ?
C15 C12 C13 108.2(4) . . ?
C15 C12 C14 109.8(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 115.7(3) . . ?
C17 C16 C21 118.1(4) . . ?
C21 C16 P1 125.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C23 C22 P1 115.5(3) . . ?
C27 C22 P1 127.0(3) . . ?
C27 C22 C23 117.5(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.3(4) . . ?
C26 C27 H27 119.3 . . ?
C29 C28 N1 120.9(4) . . ?
C29 C28 C33 119.5(4) . . ?
C33 C28 N1 119.6(3) . . ?
C28 C29 C34 122.7(4) . . ?
C30 C29 C28 118.5(4) . . ?
C30 C29 C34 118.5(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(5) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.5(4) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.4(4) . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C37 122.8(4) . . ?
C32 C33 C28 118.8(4) . . ?
C32 C33 C37 118.3(4) . . ?
C29 C34 H34 107.9 . . ?
C29 C34 C35 114.2(4) . . ?
C29 C34 C36 107.6(4) . . ?
C35 C34 H34 107.9 . . ?
C35 C34 C36 111.0(4) . . ?
C36 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 107.4 . . ?
C33 C37 C39 109.7(4) . . ?
C38 C37 C33 114.0(4) . . ?
C38 C37 H37 107.4 . . ?
C38 C37 C39 110.6(4) . . ?
C39 C37 H37 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Si1 N1 P1 -165.52(12) . . . . ?
Cu1 Si1 N1 C28 6.4(3) . . . . ?
Cu1 Si1 N2 C1 106.9(2) . . . . ?
Cu1 Si1 N2 C8 -34.0(4) . . . . ?
Cu1 Si1 N3 C1 -100.7(2) . . . . ?
Cu1 Si1 N3 C12 65.1(4) . . . . ?
P1 N1 C28 C29 -83.6(4) . . . . ?
P1 N1 C28 C33 93.3(4) . . . . ?
P1 C16 C17 C18 170.4(3) . . . . ?
P1 C16 C21 C20 -168.5(3) . . . . ?
P1 C22 C23 C24 178.6(3) . . . . ?
P1 C22 C27 C26 -177.0(3) . . . . ?
Si1 N1 C28 C29 104.6(4) . . . . ?
Si1 N1 C28 C33 -78.4(4) . . . . ?
Si1 N2 C1 N3 10.3(3) . . . . ?
Si1 N2 C1 C2 -171.8(3) . . . . ?
Si1 N2 C8 C9 67.6(4) . . . . ?
Si1 N2 C8 C10 -168.6(3) . . . . ?
Si1 N2 C8 C11 -49.4(5) . . . . ?
Si1 N3 C1 N2 -10.3(3) . . . . ?
Si1 N3 C1 C2 171.9(4) . . . . ?
Si1 N3 C12 C13 -95.7(5) . . . . ?
Si1 N3 C12 C14 141.0(4) . . . . ?
Si1 N3 C12 C15 21.3(6) . . . . ?
N1 P1 C16 C17 68.8(3) . . . . ?
N1 P1 C16 C21 -123.0(4) . . . . ?
N1 P1 C22 C23 -122.7(3) . . . . ?
N1 P1 C22 C27 55.6(4) . . . . ?
N1 Si1 N2 C1 -109.4(2) . . . . ?
N1 Si1 N2 C8 109.7(3) . . . . ?
N1 Si1 N3 C1 113.8(2) . . . . ?
N1 Si1 N3 C12 -80.3(4) . . . . ?
N1 C28 C29 C30 167.8(4) . . . . ?
N1 C28 C29 C34 -19.2(6) . . . . ?
N1 C28 C33 C32 -168.3(4) . . . . ?
N1 C28 C33 C37 16.1(6) . . . . ?
N2 Si1 N1 P1 53.8(2) . . . . ?
N2 Si1 N1 C28 -134.3(3) . . . . ?
N2 Si1 N3 C1 7.6(2) . . . . ?
N2 Si1 N3 C12 173.4(4) . . . . ?
N2 C1 C2 C3 95.6(5) . . . . ?
N2 C1 C2 C7 -80.3(5) . . . . ?
N3 Si1 N1 P1 -21.1(2) . . . . ?
N3 Si1 N1 C28 150.8(3) . . . . ?
N3 Si1 N2 C1 -7.4(2) . . . . ?
N3 Si1 N2 C8 -148.4(4) . . . . ?
N3 C1 C2 C3 -86.9(5) . . . . ?
N3 C1 C2 C7 97.1(5) . . . . ?
C1 N2 C8 C9 -61.7(5) . . . . ?
C1 N2 C8 C10 62.1(5) . . . . ?
C1 N2 C8 C11 -178.7(4) . . . . ?
C1 N3 C12 C13 66.3(5) . . . . ?
C1 N3 C12 C14 -57.0(5) . . . . ?
C1 N3 C12 C15 -176.7(4) . . . . ?
C1 C2 C3 C4 -174.8(4) . . . . ?
C1 C2 C7 C6 175.6(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C3 C2 C7 C6 -0.5(6) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C7 1.0(7) . . . . ?
C5 C6 C7 C2 -0.5(6) . . . . ?
C7 C2 C3 C4 1.1(6) . . . . ?
C8 N2 C1 N3 154.4(3) . . . . ?
C8 N2 C1 C2 -27.7(6) . . . . ?
C12 N3 C1 N2 -178.7(4) . . . . ?
C12 N3 C1 C2 3.5(7) . . . . ?
C16 P1 N1 Si1 -111.5(2) . . . . ?
C16 P1 N1 C28 76.5(3) . . . . ?
C16 P1 C22 C23 124.9(3) . . . . ?
C16 P1 C22 C27 -56.7(4) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C16 C21 C20 -0.5(6) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
C18 C19 C20 C21 1.5(8) . . . . ?
C19 C20 C21 C16 -0.9(7) . . . . ?
C21 C16 C17 C18 1.3(6) . . . . ?
C22 P1 N1 Si1 139.1(2) . . . . ?
C22 P1 N1 C28 -32.8(3) . . . . ?
C22 P1 C16 C17 179.6(3) . . . . ?
C22 P1 C16 C21 -12.1(4) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
C23 C22 C27 C26 1.3(6) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C25 C26 C27 C22 -1.5(6) . . . . ?
C27 C22 C23 C24 0.1(6) . . . . ?
C28 C29 C30 C31 3.5(7) . . . . ?
C28 C29 C34 C35 134.1(4) . . . . ?
C28 C29 C34 C36 -102.2(4) . . . . ?
C28 C33 C37 C38 -123.2(4) . . . . ?
C28 C33 C37 C39 112.2(4) . . . . ?
C29 C28 C33 C32 8.7(6) . . . . ?
C29 C28 C33 C37 -166.9(4) . . . . ?
C29 C30 C31 C32 2.7(8) . . . . ?
C30 C29 C34 C35 -52.9(5) . . . . ?
C30 C29 C34 C36 70.9(5) . . . . ?
C30 C31 C32 C33 -3.2(8) . . . . ?
C31 C32 C33 C28 -2.5(7) . . . . ?
C31 C32 C33 C37 173.3(4) . . . . ?
C32 C33 C37 C38 61.2(5) . . . . ?
C32 C33 C37 C39 -63.4(5) . . . . ?
C33 C28 C29 C30 -9.1(6) . . . . ?
C33 C28 C29 C34 163.9(4) . . . . ?
C34 C29 C30 C31 -169.8(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 442 electrons were 
found in a volume of 1860Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.131[C7H8] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.076 -0.348 0.000 885.6 220.6 '4 Toluene'
2 -0.226 -0.348 0.500 885.6 220.6 '4 Toluene'
3 0.133 0.248 0.324 10.9 0.0 ?
4 0.133 0.252 0.824 10.9 0.1 ?
5 0.367 0.748 0.324 10.9 0.0 ?
6 0.367 0.752 0.824 10.9 0.0 ?
7 0.633 0.248 0.176 10.9 0.0 ?
8 0.633 0.252 0.676 10.9 0.0 ?
9 0.867 0.748 0.176 10.9 0.0 ?
10 0.867 0.752 0.676 10.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_C5
_database_code_depnum_ccdc_archive 'CCDC 2464518'
loop_
_audit_author_name
_audit_author_address
'Rishukumar Panday'
;IISER Pune
India
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_C5                  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The high Rint value (0.383) is attributed to the small size 
and needle-like morphology of the crystal, which diffracted weakly. 
Despite careful selection and data collection optimization, equivalent 
reflections showed considerable variation in intensity due to low 
signal-to-noise ratios. The overall structure solution and refinement 
remain chemically consistent.
;
_vrf_PLAT020_C5                  
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.383 Report
RESPONSE: The high Rint value (0.383) is attributed to the small size 
and needle-like morphology of the crystal, which diffracted weakly. 
Despite careful selection and data collection optimization, equivalent 
reflections showed considerable variation in intensity due to low 
signal-to-noise ratios. The overall structure solution and refinement 
remain chemically consistent.
;
# end Validation Reply Form
_audit_creation_date             2025-08-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H61 Cu N3 P Si'
_chemical_formula_sum            'C48 H61 Cu N3 P Si'
_chemical_formula_weight         802.59
_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'
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1435(12)
_cell_length_b                   21.864(2)
_cell_length_c                   18.789(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.380(3)
_cell_angle_gamma                90
_cell_volume                     4434.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9525
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1614 before and 0.0952 after correction.
The Ratio of minimum to maximum transmission is 0.7029.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3830
_diffrn_reflns_av_unetI/netI     0.3000
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53040
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.075
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_min         1.863
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3201
_reflns_number_total             7859
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.2626
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.024
_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)+(0.0255P)²+11.5985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C13 \\sim C12-C13A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C34(H34), C37(H37)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32), C42(H42), C44(H44)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C13A(H13D,H13E,H13F), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46882(8) 0.30610(4) 0.71503(5) 0.0354(3) Uani 1 1 d . . . . .
P1 P 0.84305(17) 0.44797(9) 0.77613(11) 0.0263(5) Uani 1 1 d . . . . .
Si1 Si 0.59543(18) 0.38569(9) 0.74934(11) 0.0262(5) Uani 1 1 d . . . . .
N1 N 0.7458(5) 0.3879(2) 0.7365(3) 0.0209(14) Uani 1 1 d . . . . .
N2 N 0.5149(5) 0.4603(2) 0.7235(3) 0.0254(15) Uani 1 1 d . . . . .
N3 N 0.5930(5) 0.4296(3) 0.8343(3) 0.0262(15) Uani 1 1 d . . . . .
C1 C 0.5189(6) 0.4713(3) 0.7950(4) 0.0242(18) Uani 1 1 d . . . . .
C2 C 0.4530(7) 0.5234(3) 0.8203(4) 0.0248(18) Uani 1 1 d . . . . .
C3 C 0.3357(6) 0.5149(3) 0.8320(4) 0.0288(19) Uani 1 1 d . . . . .
H3 H 0.299654 0.475288 0.828424 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2725(7) 0.5650(4) 0.8487(4) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.191524 0.559742 0.855696 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3240(10) 0.6221(4) 0.8555(4) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.279281 0.656193 0.866919 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4419(9) 0.6297(4) 0.8457(4) 0.048(2) Uani 1 1 d . . . . .
H6 H 0.478163 0.669313 0.850804 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5065(7) 0.5818(4) 0.8289(4) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.587963 0.587629 0.822987 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4122(7) 0.4788(3) 0.6587(4) 0.032(2) Uani 1 1 d . . . . .
C9 C 0.4510(6) 0.4566(3) 0.5908(4) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.385095 0.465631 0.546802 0.054 Uiso 1 1 calc R U . . .
H9B H 0.465539 0.412388 0.594430 0.054 Uiso 1 1 calc R U . . .
H9C H 0.527230 0.477528 0.587616 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2926(6) 0.4467(3) 0.6610(4) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.227490 0.457998 0.617468 0.058 Uiso 1 1 calc R U . . .
H10B H 0.267623 0.459073 0.705365 0.058 Uiso 1 1 calc R U . . .
H10C H 0.305241 0.402357 0.661591 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3935(7) 0.5481(3) 0.6549(4) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.343195 0.559391 0.606155 0.064 Uiso 1 1 calc R U . . .
H11B H 0.474267 0.568410 0.663857 0.064 Uiso 1 1 calc R U . . .
H11C H 0.351161 0.560849 0.692364 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6328(8) 0.4232(4) 0.9157(4) 0.044(2) Uani 1 1 d D . . . .
C13 C 0.7344(9) 0.3800(5) 0.9367(5) 0.040(4) Uani 0.766(13) 1 d D U P A 1
H13A H 0.708760 0.340376 0.913530 0.061 Uiso 0.766(13) 1 calc R U P A 1
H13B H 0.757085 0.375238 0.990206 0.061 Uiso 0.766(13) 1 calc R U P A 1
H13C H 0.805843 0.395328 0.920422 0.061 Uiso 0.766(13) 1 calc R U P A 1
C13A C 0.609(3) 0.3528(9) 0.9225(18) 0.052(13) Uani 0.234(13) 1 d D U P A 2
H13D H 0.658999 0.329632 0.895972 0.079 Uiso 0.234(13) 1 calc R U P A 2
H13E H 0.520656 0.344035 0.901223 0.079 Uiso 0.234(13) 1 calc R U P A 2
H13F H 0.630736 0.340949 0.974379 0.079 Uiso 0.234(13) 1 calc R U P A 2
C14 C 0.5291(7) 0.4224(5) 0.9507(4) 0.075(3) Uani 1 1 d . . . . .
H14A H 0.480060 0.459840 0.937819 0.113 Uiso 1 1 calc R U . . .
H14B H 0.561060 0.420157 1.004127 0.113 Uiso 1 1 calc R U . . .
H14C H 0.476630 0.386739 0.933469 0.113 Uiso 1 1 calc R U . . .
C15 C 0.7032(9) 0.4858(5) 0.9468(5) 0.101(4) Uani 1 1 d . . . . .
H15A H 0.767366 0.494441 0.920746 0.152 Uiso 1 1 calc R U . . .
H15B H 0.741574 0.481370 0.999433 0.152 Uiso 1 1 calc R U . . .
H15C H 0.643462 0.519502 0.939061 0.152 Uiso 1 1 calc R U . . .
C16 C 0.9955(6) 0.4126(3) 0.8095(4) 0.031(2) Uani 1 1 d . . . . .
C17 C 1.0586(7) 0.3785(3) 0.7673(5) 0.041(2) Uani 1 1 d . . . . .
H17 H 1.023612 0.374306 0.716024 0.049 Uiso 1 1 calc R U . . .
C18 C 1.1709(8) 0.3507(4) 0.7987(6) 0.056(3) Uani 1 1 d . . . . .
H18 H 1.211622 0.326212 0.770102 0.067 Uiso 1 1 calc R U . . .
C19 C 1.2214(8) 0.3595(4) 0.8717(7) 0.062(3) Uani 1 1 d . . . . .
H19 H 1.298226 0.340286 0.893399 0.074 Uiso 1 1 calc R U . . .
C20 C 1.1680(9) 0.3943(4) 0.9154(5) 0.058(3) Uani 1 1 d . . . . .
H20 H 1.207404 0.400061 0.965873 0.069 Uiso 1 1 calc R U . . .
C21 C 1.0527(7) 0.4216(3) 0.8836(5) 0.039(2) Uani 1 1 d . . . . .
H21 H 1.013694 0.446278 0.912817 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8692(7) 0.4970(3) 0.7027(4) 0.0264(19) Uani 1 1 d . . . . .
C23 C 0.7673(7) 0.5282(3) 0.6601(4) 0.032(2) Uani 1 1 d . . . . .
H23 H 0.687209 0.519728 0.666824 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7797(8) 0.5714(3) 0.6081(4) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.708377 0.591175 0.578903 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8953(9) 0.5855(4) 0.5989(5) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.903816 0.614574 0.562860 0.065 Uiso 1 1 calc R U . . .
C26 C 0.9982(8) 0.5575(4) 0.6420(5) 0.055(3) Uani 1 1 d . . . . .
H26 H 1.078266 0.568464 0.637230 0.066 Uiso 1 1 calc R U . . .
C27 C 0.9858(7) 0.5130(4) 0.6928(4) 0.042(2) Uani 1 1 d . . . . .
H27 H 1.057684 0.493079 0.721217 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7916(6) 0.3362(3) 0.7029(4) 0.0279(19) Uani 1 1 d . . . . .
C29 C 0.7986(7) 0.3389(3) 0.6286(4) 0.035(2) Uani 1 1 d . . . . .
C30 C 0.8612(8) 0.2925(4) 0.6022(5) 0.058(3) Uani 1 1 d . . . . .
H30 H 0.867755 0.294746 0.552801 0.070 Uiso 1 1 calc R U . . .
C31 C 0.9132(9) 0.2442(4) 0.6437(6) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.956558 0.213717 0.623935 0.081 Uiso 1 1 calc R U . . .
C32 C 0.9022(7) 0.2399(4) 0.7154(5) 0.052(3) Uani 1 1 d . . . . .
H32 H 0.938128 0.205918 0.744434 0.063 Uiso 1 1 calc R U . . .
C33 C 0.8404(6) 0.2838(3) 0.7460(4) 0.031(2) Uani 1 1 d . . . . .
C34 C 0.7354(7) 0.3872(4) 0.5751(4) 0.036(2) Uani 1 1 d . . . . .
H34 H 0.702156 0.418873 0.603542 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6248(7) 0.3599(3) 0.5178(4) 0.045(2) Uani 1 1 d . . . . .
H35A H 0.576582 0.393029 0.489004 0.067 Uiso 1 1 calc R U . . .
H35B H 0.572008 0.336860 0.542880 0.067 Uiso 1 1 calc R U . . .
H35C H 0.655431 0.332527 0.484937 0.067 Uiso 1 1 calc R U . . .
C36 C 0.8270(7) 0.4190(4) 0.5380(4) 0.051(2) Uani 1 1 d . . . . .
H36A H 0.786833 0.454535 0.510199 0.077 Uiso 1 1 calc R U . . .
H36B H 0.852759 0.390309 0.504598 0.077 Uiso 1 1 calc R U . . .
H36C H 0.899857 0.432513 0.575650 0.077 Uiso 1 1 calc R U . . .
C37 C 0.8259(7) 0.2741(3) 0.8232(4) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.791526 0.312448 0.839286 0.044 Uiso 1 1 calc R U . . .
C38 C 0.9479(7) 0.2591(4) 0.8795(5) 0.063(3) Uani 1 1 d . . . . .
H38A H 0.932368 0.254731 0.928301 0.094 Uiso 1 1 calc R U . . .
H38B H 1.007386 0.292285 0.880295 0.094 Uiso 1 1 calc R U . . .
H38C H 0.981782 0.220797 0.865654 0.094 Uiso 1 1 calc R U . . .
C39 C 0.7334(7) 0.2224(3) 0.8231(4) 0.045(2) Uani 1 1 d . . . . .
H39A H 0.720722 0.217632 0.872583 0.068 Uiso 1 1 calc R U . . .
H39B H 0.765773 0.184188 0.808012 0.068 Uiso 1 1 calc R U . . .
H39C H 0.654245 0.232345 0.788608 0.068 Uiso 1 1 calc R U . . .
C40 C 0.3432(6) 0.2434(3) 0.6824(4) 0.032(2) Uani 1 1 d . . . . .
C41 C 0.2788(7) 0.2364(4) 0.6090(5) 0.042(2) Uani 1 1 d . . . . .
C42 C 0.1913(7) 0.1906(4) 0.5863(5) 0.045(2) Uani 1 1 d . . . . .
H42 H 0.151309 0.186613 0.535584 0.054 Uiso 1 1 calc R U . . .
C43 C 0.1613(7) 0.1506(4) 0.6366(6) 0.043(2) Uani 1 1 d . . . . .
C44 C 0.2210(7) 0.1580(3) 0.7102(5) 0.041(2) Uani 1 1 d . . . . .
H44 H 0.200599 0.131605 0.745606 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3107(7) 0.2036(3) 0.7336(5) 0.037(2) Uani 1 1 d . . . . .
C46 C 0.3067(8) 0.2773(4) 0.5495(4) 0.068(3) Uani 1 1 d . . . . .
H46A H 0.255798 0.264622 0.501390 0.102 Uiso 1 1 calc R U . . .
H46B H 0.394553 0.273746 0.549889 0.102 Uiso 1 1 calc R U . . .
H46C H 0.287771 0.319873 0.558860 0.102 Uiso 1 1 calc R U . . .
C47 C 0.0633(7) 0.1015(3) 0.6131(5) 0.056(3) Uani 1 1 d . . . . .
H47A H 0.004016 0.103842 0.643809 0.085 Uiso 1 1 calc R U . . .
H47B H 0.102845 0.061131 0.618859 0.085 Uiso 1 1 calc R U . . .
H47C H 0.019670 0.107726 0.561535 0.085 Uiso 1 1 calc R U . . .
C48 C 0.3724(7) 0.2080(4) 0.8151(4) 0.054(3) Uani 1 1 d . . . . .
H48A H 0.309387 0.204873 0.843228 0.080 Uiso 1 1 calc R U . . .
H48B H 0.415368 0.247315 0.825546 0.080 Uiso 1 1 calc R U . . .
H48C H 0.432310 0.174607 0.829287 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Si1 2.232(2) . ?
Cu1 C40 1.947(7) . ?
P1 N1 1.747(6) . ?
P1 C16 1.830(7) . ?
P1 C22 1.826(7) . ?
Si1 N1 1.752(5) . ?
Si1 N2 1.868(6) . ?
Si1 N3 1.869(6) . ?
N1 C28 1.448(8) . ?
N2 C1 1.354(8) . ?
N2 C8 1.505(8) . ?
N3 C1 1.326(8) . ?
N3 C12 1.490(9) . ?
C1 C2 1.496(9) . ?
C2 C3 1.390(9) . ?
C2 C7 1.400(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.353(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.524(9) . ?
C8 C10 1.516(9) . ?
C8 C11 1.527(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.451(10) . ?
C12 C13A 1.572(19) . ?
C12 C14 1.464(10) . ?
C12 C15 1.613(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(9) . ?
C16 C21 1.393(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.359(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(9) . ?
C22 C27 1.402(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.418(9) . ?
C28 C33 1.430(9) . ?
C29 C30 1.391(10) . ?
C29 C34 1.507(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.354(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(9) . ?
C33 C37 1.514(9) . ?
C34 H34 1.0000 . ?
C34 C35 1.541(9) . ?
C34 C36 1.539(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.535(9) . ?
C37 C39 1.529(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.397(10) . ?
C40 C45 1.409(9) . ?
C41 C42 1.389(10) . ?
C41 C46 1.523(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(10) . ?
C43 C44 1.387(10) . ?
C43 C47 1.516(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.402(10) . ?
C45 C48 1.519(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 Cu1 Si1 173.5(2) . . ?
N1 P1 C16 104.6(3) . . ?
N1 P1 C22 108.5(3) . . ?
C22 P1 C16 101.5(3) . . ?
N1 Si1 Cu1 122.6(2) . . ?
N1 Si1 N2 110.8(3) . . ?
N1 Si1 N3 108.7(3) . . ?
N2 Si1 Cu1 112.20(18) . . ?
N2 Si1 N3 70.4(2) . . ?
N3 Si1 Cu1 120.3(2) . . ?
P1 N1 Si1 118.3(3) . . ?
C28 N1 P1 121.7(4) . . ?
C28 N1 Si1 119.4(4) . . ?
C1 N2 Si1 90.1(4) . . ?
C1 N2 C8 125.8(6) . . ?
C8 N2 Si1 131.7(5) . . ?
C1 N3 Si1 91.0(4) . . ?
C1 N3 C12 128.5(6) . . ?
C12 N3 Si1 139.9(5) . . ?
N2 C1 C2 123.6(7) . . ?
N3 C1 N2 107.0(6) . . ?
N3 C1 C2 129.4(7) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 C7 119.6(7) . . ?
C7 C2 C1 120.1(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(8) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(8) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(8) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(7) . . ?
C6 C7 H7 120.1 . . ?
N2 C8 C9 105.9(6) . . ?
N2 C8 C10 110.5(6) . . ?
N2 C8 C11 111.8(6) . . ?
C9 C8 C11 109.9(6) . . ?
C10 C8 C9 108.1(6) . . ?
C10 C8 C11 110.5(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13A 99.3(14) . . ?
N3 C12 C15 106.6(7) . . ?
C13 C12 N3 110.7(7) . . ?
C13 C12 C14 121.4(8) . . ?
C13 C12 C15 100.2(8) . . ?
C13A C12 C15 151.5(15) . . ?
C14 C12 N3 113.3(7) . . ?
C14 C12 C13A 77.4(13) . . ?
C14 C12 C15 102.4(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 125.8(6) . . ?
C21 C16 P1 116.0(6) . . ?
C21 C16 C17 118.1(7) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(9) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.1(9) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 118.2 . . ?
C20 C19 C18 123.7(9) . . ?
C20 C19 H19 118.2 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.1(9) . . ?
C21 C20 H20 120.9 . . ?
C16 C21 C20 120.5(8) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 P1 117.4(6) . . ?
C23 C22 C27 116.8(7) . . ?
C27 C22 P1 125.0(6) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(7) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(8) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(8) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(8) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.2(7) . . ?
C26 C27 H27 119.4 . . ?
C29 C28 N1 120.5(7) . . ?
C29 C28 C33 119.0(7) . . ?
C33 C28 N1 120.2(6) . . ?
C28 C29 C34 123.7(7) . . ?
C30 C29 C28 118.4(8) . . ?
C30 C29 C34 117.8(7) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 C29 123.0(8) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.9(8) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(8) . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C37 122.7(6) . . ?
C32 C33 C28 118.5(7) . . ?
C32 C33 C37 118.8(7) . . ?
C29 C34 H34 107.7 . . ?
C29 C34 C35 110.8(6) . . ?
C29 C34 C36 111.5(6) . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C36 C34 C35 111.3(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 108.1 . . ?
C33 C37 C38 113.8(6) . . ?
C33 C37 C39 109.5(6) . . ?
C38 C37 H37 108.1 . . ?
C39 C37 H37 108.1 . . ?
C39 C37 C38 109.0(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 Cu1 122.7(6) . . ?
C41 C40 C45 116.7(7) . . ?
C45 C40 Cu1 120.5(6) . . ?
C40 C41 C46 120.8(7) . . ?
C42 C41 C40 122.1(8) . . ?
C42 C41 C46 117.0(8) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.0(8) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C47 121.7(9) . . ?
C44 C43 C42 117.9(7) . . ?
C44 C43 C47 120.4(8) . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.6(8) . . ?
C45 C44 H44 119.2 . . ?
C40 C45 C48 121.3(7) . . ?
C44 C45 C40 120.6(8) . . ?
C44 C45 C48 118.0(7) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Si1 N1 P1 -171.8(2) . . . . ?
Cu1 Si1 N1 C28 -0.5(6) . . . . ?
Cu1 Si1 N2 C1 108.0(4) . . . . ?
Cu1 Si1 N2 C8 -33.8(6) . . . . ?
Cu1 Si1 N3 C1 -97.0(4) . . . . ?
Cu1 Si1 N3 C12 73.5(8) . . . . ?
Cu1 C40 C41 C42 178.6(6) . . . . ?
Cu1 C40 C41 C46 1.6(11) . . . . ?
Cu1 C40 C45 C44 -179.5(5) . . . . ?
Cu1 C40 C45 C48 -0.3(10) . . . . ?
P1 N1 C28 C29 -85.5(7) . . . . ?
P1 N1 C28 C33 89.1(7) . . . . ?
P1 C16 C17 C18 -176.4(6) . . . . ?
P1 C16 C21 C20 177.6(6) . . . . ?
P1 C22 C23 C24 173.2(6) . . . . ?
P1 C22 C27 C26 -170.6(6) . . . . ?
Si1 N1 C28 C29 103.5(7) . . . . ?
Si1 N1 C28 C33 -81.9(7) . . . . ?
Si1 N2 C1 N3 10.7(5) . . . . ?
Si1 N2 C1 C2 -171.4(6) . . . . ?
Si1 N2 C8 C9 -50.0(8) . . . . ?
Si1 N2 C8 C10 66.8(8) . . . . ?
Si1 N2 C8 C11 -169.7(5) . . . . ?
Si1 N3 C1 N2 -10.7(5) . . . . ?
Si1 N3 C1 C2 171.6(6) . . . . ?
Si1 N3 C12 C13 24.6(12) . . . . ?
Si1 N3 C12 C13A -35.3(16) . . . . ?
Si1 N3 C12 C14 -115.5(8) . . . . ?
Si1 N3 C12 C15 132.6(7) . . . . ?
N1 P1 C16 C17 55.5(7) . . . . ?
N1 P1 C16 C21 -125.3(5) . . . . ?
N1 P1 C22 C23 65.2(6) . . . . ?
N1 P1 C22 C27 -125.0(6) . . . . ?
N1 Si1 N2 C1 -110.9(4) . . . . ?
N1 Si1 N2 C8 107.2(6) . . . . ?
N1 Si1 N3 C1 113.9(4) . . . . ?
N1 Si1 N3 C12 -75.6(8) . . . . ?
N1 C28 C29 C30 169.8(7) . . . . ?
N1 C28 C29 C34 -14.1(11) . . . . ?
N1 C28 C33 C32 -169.2(6) . . . . ?
N1 C28 C33 C37 11.5(10) . . . . ?
N2 Si1 N1 P1 51.9(4) . . . . ?
N2 Si1 N1 C28 -136.8(5) . . . . ?
N2 Si1 N3 C1 7.9(4) . . . . ?
N2 Si1 N3 C12 178.3(8) . . . . ?
N2 C1 C2 C3 94.2(8) . . . . ?
N2 C1 C2 C7 -82.6(9) . . . . ?
N3 Si1 N1 P1 -23.6(4) . . . . ?
N3 Si1 N1 C28 147.7(5) . . . . ?
N3 Si1 N2 C1 -7.7(4) . . . . ?
N3 Si1 N2 C8 -149.5(6) . . . . ?
N3 C1 C2 C3 -88.4(9) . . . . ?
N3 C1 C2 C7 94.8(9) . . . . ?
C1 N2 C8 C9 179.7(6) . . . . ?
C1 N2 C8 C10 -63.6(9) . . . . ?
C1 N2 C8 C11 59.9(9) . . . . ?
C1 N3 C12 C13 -167.6(8) . . . . ?
C1 N3 C12 C13A 132.5(15) . . . . ?
C1 N3 C12 C14 52.2(11) . . . . ?
C1 N3 C12 C15 -59.6(10) . . . . ?
C1 C2 C3 C4 -174.1(7) . . . . ?
C1 C2 C7 C6 174.3(7) . . . . ?
C2 C3 C4 C5 -1.4(11) . . . . ?
C3 C2 C7 C6 -2.5(11) . . . . ?
C3 C4 C5 C6 -0.2(12) . . . . ?
C4 C5 C6 C7 0.5(12) . . . . ?
C5 C6 C7 C2 0.9(12) . . . . ?
C7 C2 C3 C4 2.8(10) . . . . ?
C8 N2 C1 N3 156.0(6) . . . . ?
C8 N2 C1 C2 -26.1(10) . . . . ?
C12 N3 C1 N2 177.1(6) . . . . ?
C12 N3 C1 C2 -0.6(12) . . . . ?
C16 P1 N1 Si1 140.7(4) . . . . ?
C16 P1 N1 C28 -30.4(6) . . . . ?
C16 P1 C22 C23 175.0(6) . . . . ?
C16 P1 C22 C27 -15.1(7) . . . . ?
C16 C17 C18 C19 -2.7(12) . . . . ?
C17 C16 C21 C20 -3.2(10) . . . . ?
C17 C18 C19 C20 -0.4(14) . . . . ?
C18 C19 C20 C21 1.5(14) . . . . ?
C19 C20 C21 C16 0.4(12) . . . . ?
C21 C16 C17 C18 4.4(11) . . . . ?
C22 P1 N1 Si1 -111.6(4) . . . . ?
C22 P1 N1 C28 77.3(6) . . . . ?
C22 P1 C16 C17 -57.3(7) . . . . ?
C22 P1 C16 C21 121.8(6) . . . . ?
C22 C23 C24 C25 -1.7(11) . . . . ?
C23 C22 C27 C26 -0.7(11) . . . . ?
C23 C24 C25 C26 -1.0(12) . . . . ?
C24 C25 C26 C27 2.7(13) . . . . ?
C25 C26 C27 C22 -1.9(13) . . . . ?
C27 C22 C23 C24 2.5(10) . . . . ?
C28 C29 C30 C31 1.6(13) . . . . ?
C28 C29 C34 C35 -108.4(8) . . . . ?
C28 C29 C34 C36 127.0(7) . . . . ?
C28 C33 C37 C38 -129.5(7) . . . . ?
C28 C33 C37 C39 108.3(8) . . . . ?
C29 C28 C33 C32 5.4(10) . . . . ?
C29 C28 C33 C37 -173.9(6) . . . . ?
C29 C30 C31 C32 1.1(14) . . . . ?
C30 C29 C34 C35 67.8(8) . . . . ?
C30 C29 C34 C36 -56.8(9) . . . . ?
C30 C31 C32 C33 -0.5(14) . . . . ?
C31 C32 C33 C28 -2.8(12) . . . . ?
C31 C32 C33 C37 176.5(8) . . . . ?
C32 C33 C37 C38 51.2(9) . . . . ?
C32 C33 C37 C39 -71.0(9) . . . . ?
C33 C28 C29 C30 -4.8(11) . . . . ?
C33 C28 C29 C34 171.3(6) . . . . ?
C34 C29 C30 C31 -174.8(8) . . . . ?
C40 C41 C42 C43 1.9(12) . . . . ?
C41 C40 C45 C44 2.3(11) . . . . ?
C41 C40 C45 C48 -178.5(7) . . . . ?
C41 C42 C43 C44 0.4(11) . . . . ?
C41 C42 C43 C47 178.2(7) . . . . ?
C42 C43 C44 C45 -1.2(11) . . . . ?
C43 C44 C45 C40 -0.1(11) . . . . ?
C43 C44 C45 C48 -179.3(7) . . . . ?
C45 C40 C41 C42 -3.2(11) . . . . ?
C45 C40 C41 C46 179.8(7) . . . . ?
C46 C41 C42 C43 179.0(7) . . . . ?
C47 C43 C44 C45 -179.1(7) . . . . ?

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

data_C6
_database_code_depnum_ccdc_archive 'CCDC 2464519'
loop_
_audit_author_name
_audit_author_address
'Rishukumar Panday'
;IISER Pune
India
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT035_C6                  
;
PROBLEM: _chemical_absolute_configuration Info Not Given Please Do !
RESPONSE: The chirality at Si1 is not chemically significant and arises
from the molecular geometry. No attempt was made to determine the
absolute structure.
;
# end Validation Reply Form
_audit_creation_date             2025-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H65 Cu N3 P Si'
_chemical_formula_sum            'C42 H65 Cu N3 P Si'
_chemical_formula_weight         734.57
_chemical_absolute_configuration ?
_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'
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.0396(10)
_cell_length_b                   19.1146(18)
_cell_length_c                   11.9680(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.685(3)
_cell_angle_gamma                90
_cell_volume                     2086.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7030
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0900 after correction.
The Ratio of minimum to maximum transmission is 0.7303.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.1930
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22290
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.213
_diffrn_reflns_theta_max         25.213
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                4409
_reflns_number_total             7212
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 1349 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7212
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.1
3.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C24(H24), C25(H25), C26(H26),
 C36(H36), C38(H38)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46091(10) 0.58862(5) 0.24534(9) 0.0215(3) Uani 1 1 d . . . . .
P1 P 0.9348(3) 0.47107(13) 0.5241(2) 0.0192(6) Uani 1 1 d . . . . .
Si1 Si 0.6468(3) 0.51411(12) 0.3225(2) 0.0165(6) Uani 1 1 d . . . . .
N1 N 0.8085(7) 0.5364(3) 0.4490(6) 0.0149(17) Uani 1 1 d . . . . .
N2 N 0.6131(7) 0.4191(3) 0.3333(6) 0.0156(17) Uani 1 1 d . . . . .
N3 N 0.6860(7) 0.4643(3) 0.2055(6) 0.0166(16) Uani 1 1 d . . . . .
C1 C 0.6353(8) 0.4046(4) 0.2345(7) 0.017(2) Uani 1 1 d . . . . .
C2 C 0.6157(9) 0.3359(4) 0.1718(8) 0.018(2) Uani 1 1 d . . . . .
C3 C 0.4831(11) 0.3099(5) 0.0940(8) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.396980 0.336964 0.074832 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4729(12) 0.2442(5) 0.0426(9) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.380066 0.225661 -0.010296 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5968(12) 0.2064(5) 0.0685(9) 0.043(3) Uani 1 1 d . U . . .
H5 H 0.589702 0.161293 0.033205 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7309(11) 0.2319(5) 0.1441(9) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.816646 0.205045 0.160156 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7418(10) 0.2971(4) 0.1974(8) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.834817 0.315103 0.251038 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5579(9) 0.3712(4) 0.4039(8) 0.019(2) Uani 1 1 d . . . . .
C9 C 0.5773(10) 0.4091(4) 0.5214(8) 0.036(3) Uani 1 1 d . . . . .
H9A H 0.681407 0.419405 0.569627 0.054 Uiso 1 1 calc R U . . .
H9B H 0.541544 0.379319 0.569787 0.054 Uiso 1 1 calc R U . . .
H9C H 0.521477 0.452854 0.500685 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3961(9) 0.3577(5) 0.3300(9) 0.046(3) Uani 1 1 d . . . . .
H10A H 0.345614 0.402203 0.298847 0.069 Uiso 1 1 calc R U . . .
H10B H 0.355312 0.335409 0.382527 0.069 Uiso 1 1 calc R U . . .
H10C H 0.382520 0.326869 0.260665 0.069 Uiso 1 1 calc R U . . .
C11 C 0.6485(11) 0.3046(5) 0.4395(9) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.624905 0.275424 0.366302 0.074 Uiso 1 1 calc R U . . .
H11B H 0.626004 0.278792 0.500294 0.074 Uiso 1 1 calc R U . . .
H11C H 0.752957 0.316487 0.474825 0.074 Uiso 1 1 calc R U . . .
C12 C 0.6699(9) 0.4826(4) 0.0785(7) 0.023(2) Uani 1 1 d . . . . .
C13 C 0.7250(9) 0.5571(4) 0.0860(8) 0.029(2) Uani 1 1 d . . . . .
H13A H 0.673058 0.587316 0.120771 0.044 Uiso 1 1 calc R U . . .
H13B H 0.707262 0.573541 0.003461 0.044 Uiso 1 1 calc R U . . .
H13C H 0.830399 0.558494 0.138762 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5068(10) 0.4799(5) -0.0113(8) 0.040(3) Uani 1 1 d . . . . .
H14A H 0.470495 0.431902 -0.015839 0.060 Uiso 1 1 calc R U . . .
H14B H 0.495500 0.494871 -0.093118 0.060 Uiso 1 1 calc R U . . .
H14C H 0.450624 0.511107 0.017802 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7599(10) 0.4345(4) 0.0342(8) 0.034(3) Uani 1 1 d . . . . .
H15A H 0.860816 0.431848 0.097281 0.051 Uiso 1 1 calc R U . . .
H15B H 0.759956 0.453128 -0.042050 0.051 Uiso 1 1 calc R U . . .
H15C H 0.716445 0.387566 0.018968 0.051 Uiso 1 1 calc R U . . .
C16 C 1.1042(8) 0.4882(4) 0.5022(8) 0.025(2) Uani 1 1 d . . . . .
H16 H 1.136168 0.537829 0.524045 0.030 Uiso 1 1 calc R U . . .
C17 C 1.0757(9) 0.4736(5) 0.3664(8) 0.034(2) Uani 1 1 d . . . . .
H17A H 1.059337 0.423378 0.349556 0.051 Uiso 1 1 calc R U . . .
H17B H 1.160829 0.488520 0.352376 0.051 Uiso 1 1 calc R U . . .
H17C H 0.988800 0.499578 0.311483 0.051 Uiso 1 1 calc R U . . .
C18 C 1.2237(9) 0.4384(5) 0.5840(9) 0.046(3) Uani 1 1 d . . . . .
H18A H 1.257637 0.452852 0.670097 0.069 Uiso 1 1 calc R U . . .
H18B H 1.306074 0.439449 0.560341 0.069 Uiso 1 1 calc R U . . .
H18C H 1.184241 0.390749 0.574292 0.069 Uiso 1 1 calc R U . . .
C19 C 0.9948(9) 0.4933(4) 0.6900(7) 0.024(2) Uani 1 1 d . . . . .
H19 H 0.903632 0.510012 0.696036 0.029 Uiso 1 1 calc R U . . .
C20 C 1.1047(10) 0.5523(4) 0.7453(8) 0.033(3) Uani 1 1 d . . . . .
H20A H 1.104509 0.566677 0.823886 0.050 Uiso 1 1 calc R U . . .
H20B H 1.077461 0.592203 0.688738 0.050 Uiso 1 1 calc R U . . .
H20C H 1.202899 0.536046 0.759043 0.050 Uiso 1 1 calc R U . . .
C21 C 1.0384(10) 0.4271(4) 0.7698(8) 0.039(3) Uani 1 1 d . . . . .
H21A H 1.133372 0.410229 0.775771 0.058 Uiso 1 1 calc R U . . .
H21B H 0.963978 0.390839 0.732265 0.058 Uiso 1 1 calc R U . . .
H21C H 1.045824 0.437961 0.852178 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8227(8) 0.6086(4) 0.4963(7) 0.013(2) Uani 1 1 d . . . . .
C23 C 0.7620(8) 0.6275(4) 0.5801(7) 0.015(2) Uani 1 1 d . . . . .
C24 C 0.7908(9) 0.6925(4) 0.6339(8) 0.025(2) Uani 1 1 d . . . . .
H24 H 0.750668 0.704535 0.690542 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8751(10) 0.7402(5) 0.6086(8) 0.031(2) Uani 1 1 d . . . . .
H25 H 0.895288 0.784383 0.648739 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9303(10) 0.7243(5) 0.5256(9) 0.030(3) Uani 1 1 d . . . . .
H26 H 0.988995 0.757654 0.508075 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9022(9) 0.6594(4) 0.4652(7) 0.017(2) Uani 1 1 d . . . . .
C28 C 0.6565(7) 0.5810(5) 0.6083(6) 0.017(2) Uani 1 1 d . . . . .
H28 H 0.660468 0.533253 0.575703 0.021 Uiso 1 1 calc R U . . .
C29 C 0.4998(9) 0.6070(5) 0.5434(7) 0.034(3) Uani 1 1 d . . . . .
H29A H 0.492167 0.653706 0.573978 0.050 Uiso 1 1 calc R U . . .
H29B H 0.433995 0.574809 0.559607 0.050 Uiso 1 1 calc R U . . .
H29C H 0.472197 0.609283 0.454665 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6946(9) 0.5735(5) 0.7458(7) 0.034(3) Uani 1 1 d . . . . .
H30A H 0.799723 0.564189 0.790626 0.051 Uiso 1 1 calc R U . . .
H30B H 0.638703 0.534597 0.758373 0.051 Uiso 1 1 calc R U . . .
H30C H 0.669727 0.616878 0.776405 0.051 Uiso 1 1 calc R U . . .
C31 C 0.9480(8) 0.6510(4) 0.3595(7) 0.021(2) Uani 1 1 d . . . . .
H31 H 0.926706 0.601696 0.329084 0.025 Uiso 1 1 calc R U . . .
C32 C 1.1112(9) 0.6646(5) 0.3975(8) 0.035(3) Uani 1 1 d . . . . .
H32A H 1.138186 0.649751 0.331325 0.052 Uiso 1 1 calc R U . . .
H32B H 1.168827 0.638225 0.472429 0.052 Uiso 1 1 calc R U . . .
H32C H 1.131306 0.714724 0.413085 0.052 Uiso 1 1 calc R U . . .
C33 C 0.8575(10) 0.6993(4) 0.2548(8) 0.034(3) Uani 1 1 d . . . . .
H33A H 0.875971 0.747941 0.282826 0.052 Uiso 1 1 calc R U . . .
H33B H 0.753203 0.688587 0.228084 0.052 Uiso 1 1 calc R U . . .
H33C H 0.884758 0.692500 0.185930 0.052 Uiso 1 1 calc R U . . .
C34 C 0.2948(9) 0.6502(4) 0.1654(7) 0.019(2) Uani 1 1 d . . . . .
C35 C 0.3114(9) 0.7235(5) 0.1807(7) 0.020(2) Uani 1 1 d . . . . .
C36 C 0.1931(10) 0.7681(5) 0.1205(8) 0.030(3) Uani 1 1 d . . . . .
H36 H 0.206858 0.817158 0.132813 0.036 Uiso 1 1 calc R U . . .
C37 C 0.0580(11) 0.7433(5) 0.0443(8) 0.029(2) Uani 1 1 d . . . . .
C38 C 0.0402(9) 0.6710(5) 0.0292(7) 0.025(2) Uani 1 1 d . . . . .
H38 H -0.052875 0.652482 -0.023097 0.030 Uiso 1 1 calc R U . . .
C39 C 0.1572(11) 0.6256(5) 0.0896(9) 0.020(2) Uani 1 1 d . . . . .
C40 C 0.4584(10) 0.7554(4) 0.2586(8) 0.037(3) Uani 1 1 d . . . . .
H40A H 0.527948 0.744052 0.223226 0.056 Uiso 1 1 calc R U . . .
H40B H 0.494617 0.736593 0.342289 0.056 Uiso 1 1 calc R U . . .
H40C H 0.448257 0.806296 0.260944 0.056 Uiso 1 1 calc R U . . .
C41 C -0.0699(10) 0.7913(5) -0.0240(9) 0.054(3) Uani 1 1 d . . . . .
H41A H -0.109398 0.809082 0.032825 0.080 Uiso 1 1 calc R U . . .
H41B H -0.146470 0.765362 -0.090644 0.080 Uiso 1 1 calc R U . . .
H41C H -0.036950 0.830646 -0.058606 0.080 Uiso 1 1 calc R U . . .
C42 C 0.1288(10) 0.5478(5) 0.0766(9) 0.032(3) Uani 1 1 d . . . . .
H42A H 0.197410 0.525584 0.048508 0.047 Uiso 1 1 calc R U . . .
H42B H 0.028045 0.539208 0.016417 0.047 Uiso 1 1 calc R U . . .
H42C H 0.142606 0.528138 0.156268 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Si1 2.219(3) . ?
Cu1 C34 1.936(8) . ?
P1 N1 1.738(7) . ?
P1 C16 1.855(7) . ?
P1 C19 1.867(8) . ?
Si1 N1 1.748(7) . ?
Si1 N2 1.861(6) . ?
Si1 N3 1.867(6) . ?
N1 C22 1.477(9) . ?
N2 C1 1.322(9) . ?
N2 C8 1.500(9) . ?
N3 C1 1.352(9) . ?
N3 C12 1.502(9) . ?
C1 C2 1.484(11) . ?
C2 C3 1.361(11) . ?
C2 C7 1.387(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.520(10) . ?
C8 C10 1.513(11) . ?
C8 C11 1.519(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.516(10) . ?
C12 C14 1.539(11) . ?
C12 C15 1.531(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.553(10) . ?
C16 C18 1.525(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.523(10) . ?
C19 C21 1.534(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.421(9) . ?
C22 C27 1.402(10) . ?
C23 C24 1.373(10) . ?
C23 C28 1.524(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(11) . ?
C27 C31 1.525(9) . ?
C28 H28 1.0000 . ?
C28 C29 1.518(10) . ?
C28 C30 1.533(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.529(10) . ?
C31 C33 1.516(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.413(10) . ?
C34 C39 1.381(12) . ?
C35 C36 1.395(11) . ?
C35 C40 1.507(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(12) . ?
C37 C38 1.395(12) . ?
C37 C41 1.511(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(12) . ?
C39 C42 1.510(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 Cu1 Si1 175.5(3) . . ?
N1 P1 C16 108.3(3) . . ?
N1 P1 C19 103.2(3) . . ?
C16 P1 C19 101.7(4) . . ?
N1 Si1 Cu1 121.3(2) . . ?
N1 Si1 N2 107.9(3) . . ?
N1 Si1 N3 111.3(3) . . ?
N2 Si1 Cu1 120.6(2) . . ?
N2 Si1 N3 69.9(3) . . ?
N3 Si1 Cu1 114.8(2) . . ?
P1 N1 Si1 119.1(4) . . ?
C22 N1 P1 122.7(5) . . ?
C22 N1 Si1 117.8(5) . . ?
C1 N2 Si1 92.3(5) . . ?
C1 N2 C8 128.0(7) . . ?
C8 N2 Si1 139.1(5) . . ?
C1 N3 Si1 91.1(4) . . ?
C1 N3 C12 124.3(6) . . ?
C12 N3 Si1 132.3(5) . . ?
N2 C1 N3 105.9(7) . . ?
N2 C1 C2 127.0(7) . . ?
N3 C1 C2 127.0(7) . . ?
C3 C2 C1 123.7(8) . . ?
C3 C2 C7 119.9(8) . . ?
C7 C2 C1 116.5(8) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(10) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(10) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(10) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(9) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.4(9) . . ?
C6 C7 H7 120.3 . . ?
N2 C8 C9 107.2(6) . . ?
N2 C8 C10 109.5(7) . . ?
N2 C8 C11 110.6(6) . . ?
C10 C8 C9 108.3(6) . . ?
C10 C8 C11 113.1(8) . . ?
C11 C8 C9 108.0(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 106.1(6) . . ?
N3 C12 C14 109.4(6) . . ?
N3 C12 C15 112.4(7) . . ?
C13 C12 C14 109.2(7) . . ?
C13 C12 C15 109.4(6) . . ?
C15 C12 C14 110.3(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16 110.1 . . ?
C17 C16 P1 109.7(5) . . ?
C17 C16 H16 110.1 . . ?
C18 C16 P1 108.7(6) . . ?
C18 C16 H16 110.1 . . ?
C18 C16 C17 108.1(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19 104.5 . . ?
C20 C19 P1 119.0(5) . . ?
C20 C19 H19 104.5 . . ?
C20 C19 C21 111.9(7) . . ?
C21 C19 P1 110.8(6) . . ?
C21 C19 H19 104.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1 120.4(6) . . ?
C27 C22 N1 121.4(6) . . ?
C27 C22 C23 118.1(7) . . ?
C22 C23 C28 123.4(7) . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 C28 117.0(7) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.1(8) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(8) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(8) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 119.3(7) . . ?
C22 C27 C31 123.3(7) . . ?
C26 C27 C31 117.1(7) . . ?
C23 C28 H28 107.5 . . ?
C23 C28 C30 114.0(7) . . ?
C29 C28 C23 111.3(7) . . ?
C29 C28 H28 107.5 . . ?
C29 C28 C30 108.7(6) . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31 108.0 . . ?
C27 C31 C32 113.1(7) . . ?
C32 C31 H31 108.0 . . ?
C33 C31 C27 109.7(6) . . ?
C33 C31 H31 108.0 . . ?
C33 C31 C32 109.9(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 Cu1 120.5(7) . . ?
C39 C34 Cu1 122.5(7) . . ?
C39 C34 C35 117.0(8) . . ?
C34 C35 C40 120.9(8) . . ?
C36 C35 C34 120.7(9) . . ?
C36 C35 C40 118.3(8) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(9) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 117.9(9) . . ?
C36 C37 C41 122.3(9) . . ?
C38 C37 C41 119.8(9) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(9) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 121.6(9) . . ?
C34 C39 C42 119.8(9) . . ?
C38 C39 C42 118.6(10) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Si1 N1 P1 167.3(2) . . . . ?
Cu1 Si1 N1 C22 -5.3(6) . . . . ?
Cu1 Si1 N2 C1 101.3(4) . . . . ?
Cu1 Si1 N2 C8 -69.0(9) . . . . ?
Cu1 Si1 N3 C1 -109.2(4) . . . . ?
Cu1 Si1 N3 C12 31.9(7) . . . . ?
Cu1 C34 C35 C36 178.1(6) . . . . ?
Cu1 C34 C35 C40 0.4(10) . . . . ?
Cu1 C34 C39 C38 -177.5(6) . . . . ?
Cu1 C34 C39 C42 6.0(12) . . . . ?
P1 N1 C22 C23 -88.3(8) . . . . ?
P1 N1 C22 C27 88.4(8) . . . . ?
Si1 N1 C22 C23 84.0(8) . . . . ?
Si1 N1 C22 C27 -99.3(8) . . . . ?
Si1 N2 C1 N3 8.4(6) . . . . ?
Si1 N2 C1 C2 -174.4(8) . . . . ?
Si1 N2 C8 C9 -22.1(11) . . . . ?
Si1 N2 C8 C10 95.2(9) . . . . ?
Si1 N2 C8 C11 -139.6(7) . . . . ?
Si1 N3 C1 N2 -8.4(6) . . . . ?
Si1 N3 C1 C2 174.4(8) . . . . ?
Si1 N3 C12 C13 42.5(9) . . . . ?
Si1 N3 C12 C14 -75.2(9) . . . . ?
Si1 N3 C12 C15 162.0(6) . . . . ?
N1 P1 C16 C17 -70.9(6) . . . . ?
N1 P1 C16 C18 171.1(6) . . . . ?
N1 P1 C19 C20 -77.9(6) . . . . ?
N1 P1 C19 C21 150.2(6) . . . . ?
N1 Si1 N2 C1 -113.0(5) . . . . ?
N1 Si1 N2 C8 76.7(9) . . . . ?
N1 Si1 N3 C1 108.1(5) . . . . ?
N1 Si1 N3 C12 -110.7(7) . . . . ?
N1 C22 C23 C24 172.5(7) . . . . ?
N1 C22 C23 C28 -11.7(11) . . . . ?
N1 C22 C27 C26 -171.1(8) . . . . ?
N1 C22 C27 C31 15.1(12) . . . . ?
N2 Si1 N1 P1 22.0(5) . . . . ?
N2 Si1 N1 C22 -150.6(5) . . . . ?
N2 Si1 N3 C1 6.1(5) . . . . ?
N2 Si1 N3 C12 147.3(7) . . . . ?
N2 C1 C2 C3 79.0(12) . . . . ?
N2 C1 C2 C7 -100.2(10) . . . . ?
N3 Si1 N1 P1 -52.8(5) . . . . ?
N3 Si1 N1 C22 134.6(5) . . . . ?
N3 Si1 N2 C1 -6.3(5) . . . . ?
N3 Si1 N2 C8 -176.5(9) . . . . ?
N3 C1 C2 C3 -104.4(10) . . . . ?
N3 C1 C2 C7 76.5(11) . . . . ?
C1 N2 C8 C9 170.3(7) . . . . ?
C1 N2 C8 C10 -72.5(10) . . . . ?
C1 N2 C8 C11 52.7(11) . . . . ?
C1 N3 C12 C13 173.1(7) . . . . ?
C1 N3 C12 C14 55.4(10) . . . . ?
C1 N3 C12 C15 -67.4(9) . . . . ?
C1 C2 C3 C4 -177.5(8) . . . . ?
C1 C2 C7 C6 178.6(7) . . . . ?
C2 C3 C4 C5 -1.3(14) . . . . ?
C3 C2 C7 C6 -0.6(12) . . . . ?
C3 C4 C5 C6 0.0(14) . . . . ?
C4 C5 C6 C7 1.0(14) . . . . ?
C5 C6 C7 C2 -0.7(13) . . . . ?
C7 C2 C3 C4 1.6(13) . . . . ?
C8 N2 C1 N3 -179.6(7) . . . . ?
C8 N2 C1 C2 -2.4(13) . . . . ?
C12 N3 C1 N2 -154.2(7) . . . . ?
C12 N3 C1 C2 28.6(12) . . . . ?
C16 P1 N1 Si1 114.4(4) . . . . ?
C16 P1 N1 C22 -73.4(6) . . . . ?
C16 P1 C19 C20 34.2(7) . . . . ?
C16 P1 C19 C21 -97.6(7) . . . . ?
C19 P1 N1 Si1 -138.4(4) . . . . ?
C19 P1 N1 C22 33.9(6) . . . . ?
C19 P1 C16 C17 -179.2(6) . . . . ?
C19 P1 C16 C18 62.8(7) . . . . ?
C22 C23 C24 C25 0.7(13) . . . . ?
C22 C23 C28 C29 -103.4(9) . . . . ?
C22 C23 C28 C30 133.2(8) . . . . ?
C22 C27 C31 C32 -128.8(8) . . . . ?
C22 C27 C31 C33 108.2(9) . . . . ?
C23 C22 C27 C26 5.8(12) . . . . ?
C23 C22 C27 C31 -168.0(7) . . . . ?
C23 C24 C25 C26 1.6(14) . . . . ?
C24 C23 C28 C29 72.5(9) . . . . ?
C24 C23 C28 C30 -51.0(10) . . . . ?
C24 C25 C26 C27 0.0(15) . . . . ?
C25 C26 C27 C22 -3.7(14) . . . . ?
C25 C26 C27 C31 170.5(8) . . . . ?
C26 C27 C31 C32 57.2(10) . . . . ?
C26 C27 C31 C33 -65.8(10) . . . . ?
C27 C22 C23 C24 -4.4(11) . . . . ?
C27 C22 C23 C28 171.4(7) . . . . ?
C28 C23 C24 C25 -175.4(8) . . . . ?
C34 C35 C36 C37 -0.6(12) . . . . ?
C35 C34 C39 C38 1.0(12) . . . . ?
C35 C34 C39 C42 -175.5(7) . . . . ?
C35 C36 C37 C38 0.9(12) . . . . ?
C35 C36 C37 C41 -178.3(7) . . . . ?
C36 C37 C38 C39 -0.3(12) . . . . ?
C37 C38 C39 C34 -0.7(13) . . . . ?
C37 C38 C39 C42 175.9(8) . . . . ?
C39 C34 C35 C36 -0.4(11) . . . . ?
C39 C34 C35 C40 -178.2(7) . . . . ?
C40 C35 C36 C37 177.3(8) . . . . ?
C41 C37 C38 C39 179.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
