# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_rk13_1
_database_code_depnum_ccdc_archive 'CCDC 2502835'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-09-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 N2 P Si2'
_chemical_formula_sum            'C21 H27 N2 P Si2'
_chemical_formula_weight         394.59
_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'
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                   9.6561(3)
_cell_length_b                   11.9401(4)
_cell_length_c                   9.8357(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.1930(10)
_cell_angle_gamma                90
_cell_volume                     1104.07(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.753
_cell_measurement_theta_min      2.667
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1065 before and 0.0616 after correction. The Ratio of minimum to maximum transmission is 0.9182. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                5890
_reflns_number_total             6709
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 2524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.084
_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)+(0.0264P)²+0.2783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.61157(6) 0.42190(5) 0.62629(6) 0.01482(12) Uani 1 1 d . . . . .
Si1 Si 0.82640(6) 0.45192(5) 0.90367(6) 0.01700(13) Uani 1 1 d . . . . .
Si2 Si 0.37293(6) 0.38763(5) 0.36695(6) 0.01442(13) Uani 1 1 d . . . . .
N1 N 0.6973(2) 0.68701(17) 0.9782(2) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.11398(18) 0.44416(16) 0.54210(19) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.6453(2) 0.48784(18) 0.7877(2) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.5432(2) 0.55756(19) 0.8263(2) 0.0151(4) Uani 1 1 d . . . . .
C3 C 0.4046(2) 0.56913(19) 0.7450(2) 0.0160(4) Uani 1 1 d . . . . .
H3 H 0.341177 0.615318 0.780848 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3518(2) 0.51849(18) 0.6156(2) 0.0142(4) Uani 1 1 d . . . . .
C5 C 0.4359(2) 0.45407(19) 0.5457(2) 0.0142(4) Uani 1 1 d . . . . .
C6 C 0.5778(2) 0.62515(18) 0.9576(2) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.4895(3) 0.6249(2) 1.0517(2) 0.0202(5) Uani 1 1 d . . . . .
H7 H 0.405384 0.580826 1.034024 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5263(3) 0.6900(2) 1.1716(3) 0.0238(5) Uani 1 1 d . . . . .
H8 H 0.468291 0.690128 1.237697 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6484(3) 0.7546(2) 1.1935(3) 0.0232(5) Uani 1 1 d . . . . .
H9 H 0.675909 0.800634 1.274010 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7292(3) 0.7498(2) 1.0938(3) 0.0251(5) Uani 1 1 d . . . . .
H10 H 0.813039 0.794144 1.108669 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1962(2) 0.53566(18) 0.5528(2) 0.0147(4) Uani 1 1 d . . . . .
C12 C 0.1429(2) 0.6415(2) 0.5106(2) 0.0183(4) Uani 1 1 d . . . . .
H12 H 0.204610 0.704430 0.520301 0.022 Uiso 1 1 calc R U . . .
C13 C -0.0020(2) 0.6538(2) 0.4539(2) 0.0197(4) Uani 1 1 d . . . . .
H13 H -0.041018 0.724920 0.423175 0.024 Uiso 1 1 calc R U . . .
C14 C -0.0881(2) 0.5602(2) 0.4432(2) 0.0181(4) Uani 1 1 d . . . . .
H14 H -0.187755 0.565675 0.406042 0.022 Uiso 1 1 calc R U . . .
C15 C -0.0257(2) 0.4584(2) 0.4878(2) 0.0194(4) Uani 1 1 d . . . . .
H15 H -0.085489 0.394412 0.479565 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8708(3) 0.3068(2) 0.8534(3) 0.0285(6) Uani 1 1 d . . . . .
H16A H 0.955869 0.279901 0.919948 0.043 Uiso 1 1 calc R U . . .
H16B H 0.888936 0.308195 0.759347 0.043 Uiso 1 1 calc R U . . .
H16C H 0.790882 0.256555 0.854678 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9682(2) 0.5494(2) 0.8748(3) 0.0256(5) Uani 1 1 d . . . . .
H17A H 0.974257 0.545806 0.776758 0.038 Uiso 1 1 calc R U . . .
H17B H 1.059695 0.527447 0.934854 0.038 Uiso 1 1 calc R U . . .
H17C H 0.944974 0.626003 0.897523 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8188(3) 0.4413(3) 1.0914(2) 0.0298(6) Uani 1 1 d . . . . .
H18A H 0.820377 0.516569 1.131411 0.045 Uiso 1 1 calc R U . . .
H18B H 0.901018 0.398666 1.142670 0.045 Uiso 1 1 calc R U . . .
H18C H 0.730992 0.402984 1.098692 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5307(2) 0.3762(2) 0.2866(2) 0.0194(4) Uani 1 1 d . . . . .
H19A H 0.574248 0.450151 0.285099 0.029 Uiso 1 1 calc R U . . .
H19B H 0.500041 0.347810 0.190962 0.029 Uiso 1 1 calc R U . . .
H19C H 0.600338 0.324510 0.341821 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3016(3) 0.2459(2) 0.3881(3) 0.0249(5) Uani 1 1 d . . . . .
H20A H 0.376161 0.199999 0.446542 0.037 Uiso 1 1 calc R U . . .
H20B H 0.270057 0.210637 0.296192 0.037 Uiso 1 1 calc R U . . .
H20C H 0.220868 0.252149 0.432560 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2366(2) 0.4739(2) 0.2455(2) 0.0222(5) Uani 1 1 d . . . . .
H21A H 0.146973 0.472222 0.276318 0.033 Uiso 1 1 calc R U . . .
H21B H 0.221201 0.443338 0.150787 0.033 Uiso 1 1 calc R U . . .
H21C H 0.270158 0.551403 0.245864 0.033 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
P1 C1 1.735(2) . ?
P1 C5 1.743(2) . ?
Si1 C1 1.906(2) . ?
Si1 C16 1.878(3) . ?
Si1 C17 1.867(3) . ?
Si1 C18 1.869(2) . ?
Si2 C5 1.898(2) . ?
Si2 C19 1.874(2) . ?
Si2 C20 1.857(3) . ?
Si2 C21 1.872(2) . ?
N1 C6 1.346(3) . ?
N1 C10 1.338(3) . ?
N2 C11 1.341(3) . ?
N2 C15 1.343(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.401(3) . ?
C2 C6 1.495(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C4 C5 1.407(3) . ?
C4 C11 1.502(3) . ?
C6 C7 1.394(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C5 106.03(10) . . ?
C16 Si1 C1 106.47(11) . . ?
C17 Si1 C1 111.90(11) . . ?
C17 Si1 C16 108.38(13) . . ?
C17 Si1 C18 112.85(12) . . ?
C18 Si1 C1 111.66(10) . . ?
C18 Si1 C16 105.08(14) . . ?
C19 Si2 C5 107.54(10) . . ?
C20 Si2 C5 109.04(11) . . ?
C20 Si2 C19 109.78(12) . . ?
C20 Si2 C21 110.38(12) . . ?
C21 Si2 C5 113.02(11) . . ?
C21 Si2 C19 107.00(11) . . ?
C10 N1 C6 117.3(2) . . ?
C11 N2 C15 116.8(2) . . ?
P1 C1 Si1 113.62(12) . . ?
C2 C1 P1 121.24(16) . . ?
C2 C1 Si1 125.11(16) . . ?
C1 C2 C6 121.35(19) . . ?
C3 C2 C1 122.8(2) . . ?
C3 C2 C6 115.89(19) . . ?
C2 C3 H3 117.2 . . ?
C4 C3 C2 125.5(2) . . ?
C4 C3 H3 117.2 . . ?
C3 C4 C5 123.39(19) . . ?
C3 C4 C11 116.02(19) . . ?
C5 C4 C11 120.59(18) . . ?
P1 C5 Si2 113.71(11) . . ?
C4 C5 P1 120.60(15) . . ?
C4 C5 Si2 125.59(15) . . ?
N1 C6 C2 116.17(19) . . ?
N1 C6 C7 122.4(2) . . ?
C7 C6 C2 121.5(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.6(2) . . ?
C10 C9 H9 121.2 . . ?
N1 C10 C9 124.5(2) . . ?
N1 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
N2 C11 C4 116.09(19) . . ?
N2 C11 C12 123.00(19) . . ?
C12 C11 C4 120.91(19) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(2) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(2) . . ?
C15 C14 H14 120.8 . . ?
N2 C15 C14 124.3(2) . . ?
N2 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
P1 C1 C2 C3 6.7(3) . . . . ?
P1 C1 C2 C6 -172.62(16) . . . . ?
Si1 C1 C2 C3 -170.99(17) . . . . ?
Si1 C1 C2 C6 9.6(3) . . . . ?
N1 C6 C7 C8 -0.5(4) . . . . ?
N2 C11 C12 C13 -0.3(3) . . . . ?
C1 P1 C5 Si2 -178.74(11) . . . . ?
C1 P1 C5 C4 -2.1(2) . . . . ?
C1 C2 C3 C4 -2.8(4) . . . . ?
C1 C2 C6 N1 49.9(3) . . . . ?
C1 C2 C6 C7 -131.1(2) . . . . ?
C2 C3 C4 C5 -4.3(4) . . . . ?
C2 C3 C4 C11 175.3(2) . . . . ?
C2 C6 C7 C8 -179.5(2) . . . . ?
C3 C2 C6 N1 -129.5(2) . . . . ?
C3 C2 C6 C7 49.5(3) . . . . ?
C3 C4 C5 P1 6.3(3) . . . . ?
C3 C4 C5 Si2 -177.53(17) . . . . ?
C3 C4 C11 N2 -113.2(2) . . . . ?
C3 C4 C11 C12 66.0(3) . . . . ?
C4 C11 C12 C13 -179.5(2) . . . . ?
C5 P1 C1 Si1 173.92(11) . . . . ?
C5 P1 C1 C2 -4.1(2) . . . . ?
C5 C4 C11 N2 66.4(3) . . . . ?
C5 C4 C11 C12 -114.4(2) . . . . ?
C6 N1 C10 C9 0.5(4) . . . . ?
C6 C2 C3 C4 176.6(2) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 N1 -0.1(4) . . . . ?
C10 N1 C6 C2 178.8(2) . . . . ?
C10 N1 C6 C7 -0.2(3) . . . . ?
C11 N2 C15 C14 0.0(3) . . . . ?
C11 C4 C5 P1 -173.27(16) . . . . ?
C11 C4 C5 Si2 2.9(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 N2 0.4(4) . . . . ?
C15 N2 C11 C4 179.16(19) . . . . ?
C15 N2 C11 C12 -0.1(3) . . . . ?
C19 Si2 C5 P1 -31.34(15) . . . . ?
C19 Si2 C5 C4 152.25(19) . . . . ?
C20 Si2 C5 P1 87.65(14) . . . . ?
C20 Si2 C5 C4 -88.8(2) . . . . ?
C21 Si2 C5 P1 -149.20(12) . . . . ?
C21 Si2 C5 C4 34.4(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_rk26_0m
_database_code_depnum_ccdc_archive 'CCDC 2502837'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Colesn4@cardiff.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H54 Cu2 I2 N4 P2 Si4'
_chemical_formula_sum            'C42 H54 Cu2 I2 N4 P2 Si4'
_chemical_formula_weight         1170.07
_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'
I I -0.4742 1.8119 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2249(3)
_cell_length_b                   18.1799(5)
_cell_length_c                   13.0915(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.3915(11)
_cell_angle_gamma                90
_cell_volume                     2426.40(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.520
_cell_measurement_theta_min      2.627
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2016/2 (Bruker,2016/2) was used for absorption 
correction. wR2(int) was 0.1139 before and 0.0688 after 
correction. The Ratio of minimum to maximum transmission 
is 0.7179. The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6569
_reflns_number_total             7425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.098
_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)+(0.0235P)²+1.9657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.62706(2) 0.09821(2) 0.04653(2) 0.01308(4) Uani 1 1 d . . . . .
Cu1 Cu 0.40118(2) 0.04765(2) -0.03590(2) 0.01401(5) Uani 1 1 d . . . . .
P1 P 0.45517(4) -0.12982(2) -0.34501(3) 0.01382(8) Uani 1 1 d . . . . .
Si1 Si 0.23225(4) -0.02129(2) -0.40535(4) 0.01307(9) Uani 1 1 d . . . . .
Si2 Si 0.68208(5) -0.22863(3) -0.25922(4) 0.01508(9) Uani 1 1 d . . . . .
N1 N 0.37796(13) 0.10991(8) -0.17524(11) 0.0133(3) Uani 1 1 d . . . . .
N2 N 0.76574(13) -0.07542(7) -0.04253(11) 0.0124(2) Uani 1 1 d . . . . .
C1 C 0.39947(15) -0.03961(9) -0.33566(12) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.47047(15) 0.01198(9) -0.27392(12) 0.0125(3) Uani 1 1 d . . . . .
C3 C 0.58733(15) -0.00372(9) -0.21598(12) 0.0125(3) Uani 1 1 d . . . . .
H3 H 0.627727 0.034941 -0.176225 0.015 Uiso 1 1 calc R U . . .
C4 C 0.64913(15) -0.07230(9) -0.21231(12) 0.0114(3) Uani 1 1 d . . . . .
C5 C 0.60201(15) -0.13401(9) -0.26806(12) 0.0128(3) Uani 1 1 d . . . . .
C6 C 0.42130(15) 0.08922(9) -0.26602(13) 0.0126(3) Uani 1 1 d . . . . .
C7 C 0.42077(16) 0.13667(9) -0.34960(13) 0.0162(3) Uani 1 1 d . . . . .
H7 H 0.456979 0.121376 -0.410836 0.019 Uiso 1 1 calc R U . . .
C8 C 0.36697(17) 0.20645(9) -0.34285(14) 0.0189(3) Uani 1 1 d . . . . .
H8 H 0.364649 0.239374 -0.399317 0.023 Uiso 1 1 calc R U . . .
C9 C 0.31677(17) 0.22687(9) -0.25170(14) 0.0193(3) Uani 1 1 d . . . . .
H9 H 0.275987 0.273428 -0.245329 0.023 Uiso 1 1 calc R U . . .
C10 C 0.32705(16) 0.17820(9) -0.16990(14) 0.0168(3) Uani 1 1 d . . . . .
H10 H 0.296593 0.193771 -0.106632 0.020 Uiso 1 1 calc R U . . .
C11 C 0.77382(15) -0.07736(8) -0.14509(12) 0.0120(3) Uani 1 1 d . . . . .
C12 C 0.89339(16) -0.08335(9) -0.18911(13) 0.0152(3) Uani 1 1 d . . . . .
H12 H 0.896082 -0.082394 -0.261471 0.018 Uiso 1 1 calc R U . . .
C13 C 1.00826(16) -0.09069(9) -0.12646(14) 0.0166(3) Uani 1 1 d . . . . .
H13 H 1.090480 -0.095252 -0.155104 0.020 Uiso 1 1 calc R U . . .
C14 C 1.00073(16) -0.09125(9) -0.02112(14) 0.0161(3) Uani 1 1 d . . . . .
H14 H 1.077341 -0.097275 0.023912 0.019 Uiso 1 1 calc R U . . .
C15 C 0.87861(16) -0.08279(9) 0.01694(13) 0.0150(3) Uani 1 1 d . . . . .
H15 H 0.874283 -0.082145 0.089159 0.018 Uiso 1 1 calc R U . . .
C16 C 0.13849(17) -0.10969(10) -0.41822(15) 0.0199(3) Uani 1 1 d . . . . .
H16A H 0.190352 -0.146336 -0.452294 0.030 Uiso 1 1 calc R U . . .
H16B H 0.055404 -0.101379 -0.459032 0.030 Uiso 1 1 calc R U . . .
H16C H 0.120622 -0.127612 -0.350076 0.030 Uiso 1 1 calc R U . . .
C17 C 0.12987(17) 0.04250(10) -0.33220(15) 0.0205(3) Uani 1 1 d . . . . .
H17A H 0.135503 0.028001 -0.259901 0.031 Uiso 1 1 calc R U . . .
H17B H 0.038349 0.039909 -0.360292 0.031 Uiso 1 1 calc R U . . .
H17C H 0.162203 0.092943 -0.338165 0.031 Uiso 1 1 calc R U . . .
C18 C 0.25135(19) 0.01501(13) -0.53650(15) 0.0274(4) Uani 1 1 d . . . . .
H18A H 0.293156 0.063518 -0.531523 0.041 Uiso 1 1 calc R U . . .
H18B H 0.164872 0.019330 -0.573804 0.041 Uiso 1 1 calc R U . . .
H18C H 0.306062 -0.018730 -0.573138 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8150(2) -0.23571(11) -0.34917(16) 0.0266(4) Uani 1 1 d . . . . .
H19A H 0.782485 -0.217538 -0.416871 0.040 Uiso 1 1 calc R U . . .
H19B H 0.841879 -0.287223 -0.354672 0.040 Uiso 1 1 calc R U . . .
H19C H 0.890435 -0.206098 -0.323101 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7462(2) -0.25163(10) -0.12525(15) 0.0242(4) Uani 1 1 d . . . . .
H20A H 0.825673 -0.222900 -0.107042 0.036 Uiso 1 1 calc R U . . .
H20B H 0.766942 -0.304206 -0.120715 0.036 Uiso 1 1 calc R U . . .
H20C H 0.679515 -0.239808 -0.077875 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5524(2) -0.29825(11) -0.29634(18) 0.0287(4) Uani 1 1 d . . . . .
H21A H 0.482944 -0.295418 -0.248858 0.043 Uiso 1 1 calc R U . . .
H21B H 0.591050 -0.347594 -0.293441 0.043 Uiso 1 1 calc R U . . .
H21C H 0.515139 -0.288209 -0.366156 0.043 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
I1 Cu1 2.6385(2) . ?
I1 Cu1 2.6699(2) 3_655 ?
Cu1 Cu1 2.7710(4) 3_655 ?
Cu1 N1 2.1445(14) . ?
Cu1 N2 2.1190(14) 3_655 ?
P1 C1 1.7436(16) . ?
P1 C5 1.7445(16) . ?
Si1 C1 1.9047(17) . ?
Si1 C16 1.8723(18) . ?
Si1 C17 1.8738(18) . ?
Si1 C18 1.8636(19) . ?
Si2 C5 1.9048(16) . ?
Si2 C19 1.870(2) . ?
Si2 C20 1.8720(19) . ?
Si2 C21 1.870(2) . ?
N1 C6 1.353(2) . ?
N1 C10 1.350(2) . ?
N2 C11 1.352(2) . ?
N2 C15 1.348(2) . ?
C1 C2 1.404(2) . ?
C2 C3 1.395(2) . ?
C2 C6 1.498(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(2) . ?
C4 C5 1.403(2) . ?
C4 C11 1.496(2) . ?
C6 C7 1.393(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
Cu1 I1 Cu1 62.930(8) . 3_655 ?
I1 Cu1 I1 117.072(8) . 3_655 ?
I1 Cu1 Cu1 59.089(8) . 3_655 ?
I1 Cu1 Cu1 57.983(8) 3_655 3_655 ?
N1 Cu1 I1 101.56(4) . . ?
N1 Cu1 I1 118.38(4) . 3_655 ?
N1 Cu1 Cu1 130.46(4) . 3_655 ?
N2 Cu1 I1 100.02(4) 3_655 3_655 ?
N2 Cu1 I1 115.54(4) 3_655 . ?
N2 Cu1 Cu1 125.32(4) 3_655 3_655 ?
N2 Cu1 N1 104.22(5) 3_655 . ?
C1 P1 C5 105.77(8) . . ?
C16 Si1 C1 109.13(8) . . ?
C16 Si1 C17 105.96(8) . . ?
C17 Si1 C1 112.31(8) . . ?
C18 Si1 C1 110.47(8) . . ?
C18 Si1 C16 108.06(9) . . ?
C18 Si1 C17 110.72(10) . . ?
C19 Si2 C5 110.72(8) . . ?
C19 Si2 C20 110.81(10) . . ?
C19 Si2 C21 108.97(10) . . ?
C20 Si2 C5 112.13(8) . . ?
C21 Si2 C5 107.60(8) . . ?
C21 Si2 C20 106.42(10) . . ?
C6 N1 Cu1 125.32(11) . . ?
C10 N1 Cu1 117.34(11) . . ?
C10 N1 C6 117.04(14) . . ?
C11 N2 Cu1 126.88(11) . 3_655 ?
C15 N2 Cu1 115.43(11) . 3_655 ?
C15 N2 C11 117.14(14) . . ?
P1 C1 Si1 114.64(9) . . ?
C2 C1 P1 120.77(12) . . ?
C2 C1 Si1 124.38(12) . . ?
C1 C2 C6 120.31(14) . . ?
C3 C2 C1 124.07(15) . . ?
C3 C2 C6 115.62(14) . . ?
C2 C3 H3 117.7 . . ?
C2 C3 C4 124.59(15) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C5 124.00(14) . . ?
C3 C4 C11 115.99(14) . . ?
C5 C4 C11 120.00(14) . . ?
P1 C5 Si2 114.92(9) . . ?
C4 C5 P1 120.76(12) . . ?
C4 C5 Si2 124.16(12) . . ?
N1 C6 C2 117.10(14) . . ?
N1 C6 C7 122.41(15) . . ?
C7 C6 C2 120.49(15) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.58(16) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.33(16) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.88(16) . . ?
C10 C9 H9 120.6 . . ?
N1 C10 C9 123.60(16) . . ?
N1 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C11 C4 117.95(13) . . ?
N2 C11 C12 122.30(14) . . ?
C12 C11 C4 119.75(14) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.51(15) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.67(15) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.43(16) . . ?
C15 C14 H14 120.8 . . ?
N2 C15 C14 123.88(16) . . ?
N2 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 N1 C6 C2 10.1(2) . . . . ?
Cu1 N1 C6 C7 -170.14(12) . . . . ?
Cu1 N1 C10 C9 174.35(13) . . . . ?
Cu1 N2 C11 C4 -11.4(2) 3_655 . . . ?
Cu1 N2 C11 C12 168.18(12) 3_655 . . . ?
Cu1 N2 C15 C14 -171.28(13) 3_655 . . . ?
P1 C1 C2 C3 -0.4(2) . . . . ?
P1 C1 C2 C6 -179.67(12) . . . . ?
Si1 C1 C2 C3 174.14(13) . . . . ?
Si1 C1 C2 C6 -5.1(2) . . . . ?
N1 C6 C7 C8 -4.0(2) . . . . ?
N2 C11 C12 C13 2.8(2) . . . . ?
C1 P1 C5 Si2 177.48(8) . . . . ?
C1 P1 C5 C4 1.86(15) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C6 N1 110.71(17) . . . . ?
C1 C2 C6 C7 -69.1(2) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C11 -179.92(15) . . . . ?
C2 C6 C7 C8 175.84(15) . . . . ?
C3 C2 C6 N1 -68.58(19) . . . . ?
C3 C2 C6 C7 111.61(18) . . . . ?
C3 C4 C5 P1 -2.2(2) . . . . ?
C3 C4 C5 Si2 -177.41(12) . . . . ?
C3 C4 C11 N2 71.16(19) . . . . ?
C3 C4 C11 C12 -108.40(17) . . . . ?
C4 C11 C12 C13 -177.69(15) . . . . ?
C5 P1 C1 Si1 -175.70(8) . . . . ?
C5 P1 C1 C2 -0.62(15) . . . . ?
C5 C4 C11 N2 -109.74(17) . . . . ?
C5 C4 C11 C12 70.7(2) . . . . ?
C6 N1 C10 C9 0.4(2) . . . . ?
C6 C2 C3 C4 179.69(15) . . . . ?
C6 C7 C8 C9 0.8(2) . . . . ?
C7 C8 C9 C10 2.6(3) . . . . ?
C8 C9 C10 N1 -3.3(3) . . . . ?
C10 N1 C6 C2 -176.49(14) . . . . ?
C10 N1 C6 C7 3.3(2) . . . . ?
C11 N2 C15 C14 0.8(2) . . . . ?
C11 C4 C5 P1 178.76(12) . . . . ?
C11 C4 C5 Si2 3.6(2) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C12 C13 C14 C15 -1.4(2) . . . . ?
C13 C14 C15 N2 1.3(3) . . . . ?
C15 N2 C11 C4 177.61(14) . . . . ?
C15 N2 C11 C12 -2.8(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_rk_41_hex
_database_code_depnum_ccdc_archive 'CCDC 2502839'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-09-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
N.T.Coles@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 N Si'
_chemical_formula_sum            'C10 H13 N Si'
_chemical_formula_weight         175.30
_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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   14.0895(3)
_cell_length_b                   14.0895(3)
_cell_length_c                   21.3068(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4229.7(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1296 before and 0.0459 after correction. The Ratio 
of minimum to maximum transmission is 0.8618. The λ/2 correction 
factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.376
_exptl_crystal_size_min          0.222
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.165
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3758
_reflns_number_total             4043
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         4043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.060
_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)+(0.0411P)²+2.2702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_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
Si1 Si 0.55408(2) 0.56327(2) 0.39617(2) 0.01639(6) Uani 1 1 d . . . . .
N1 N 0.18313(4) 0.59009(5) 0.37922(3) 0.01681(11) Uani 1 1 d . . . . .
C1 C 0.42572(5) 0.57986(5) 0.41060(4) 0.01821(13) Uani 1 1 d . . . . .
C2 C 0.34078(5) 0.58568(5) 0.41896(3) 0.01630(12) Uani 1 1 d . . . . .
C3 C 0.23996(5) 0.58957(5) 0.43024(3) 0.01398(11) Uani 1 1 d . . . . .
C4 C 0.20537(5) 0.59066(5) 0.49173(3) 0.01761(13) Uani 1 1 d . . . . .
H4 H 0.247722 0.589873 0.526417 0.021 Uiso 1 1 calc R U . . .
C5 C 0.10780(5) 0.59291(5) 0.50109(3) 0.01818(13) Uani 1 1 d . . . . .
H5 H 0.082185 0.593546 0.542331 0.022 Uiso 1 1 calc R U . . .
C6 C 0.04845(5) 0.59422(5) 0.44916(3) 0.01666(12) Uani 1 1 d . . . . .
H6 H -0.018541 0.596254 0.454031 0.020 Uiso 1 1 calc R U . . .
C7 C 0.08944(5) 0.59247(5) 0.38976(3) 0.01764(13) Uani 1 1 d . . . . .
H7 H 0.048347 0.592989 0.354414 0.021 Uiso 1 1 calc R U . . .
C8 C 0.62100(6) 0.62380(7) 0.45992(4) 0.02592(16) Uani 1 1 d . . . . .
H8A H 0.609137 0.692266 0.457937 0.039 Uiso 1 1 calc R U . . .
H8B H 0.689044 0.611692 0.454705 0.039 Uiso 1 1 calc R U . . .
H8C H 0.600087 0.599313 0.500684 0.039 Uiso 1 1 calc R U . . .
C9 C 0.58144(6) 0.61547(7) 0.31790(4) 0.02603(17) Uani 1 1 d . . . . .
H9A H 0.545259 0.581959 0.285470 0.039 Uiso 1 1 calc R U . . .
H9B H 0.649481 0.609117 0.309326 0.039 Uiso 1 1 calc R U . . .
H9C H 0.563983 0.682799 0.317744 0.039 Uiso 1 1 calc R U . . .
C10 C 0.57645(6) 0.43299(6) 0.39534(4) 0.02330(15) Uani 1 1 d . . . . .
H10A H 0.565052 0.406902 0.437306 0.035 Uiso 1 1 calc R U . . .
H10B H 0.642408 0.420973 0.383102 0.035 Uiso 1 1 calc R U . . .
H10C H 0.533653 0.402558 0.365181 0.035 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
Si1 C1 1.8493(8) . ?
Si1 C8 1.8604(9) . ?
Si1 C9 1.8629(8) . ?
Si1 C10 1.8625(9) . ?
N1 C3 1.3502(9) . ?
N1 C7 1.3394(9) . ?
C1 C2 1.2127(10) . ?
C2 C3 1.4417(9) . ?
C3 C4 1.3978(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.3896(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.3869(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.3914(10) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C8 108.44(4) . . ?
C1 Si1 C9 107.54(4) . . ?
C1 Si1 C10 106.96(4) . . ?
C8 Si1 C9 111.57(4) . . ?
C8 Si1 C10 111.89(4) . . ?
C10 Si1 C9 110.22(4) . . ?
C7 N1 C3 116.72(6) . . ?
C2 C1 Si1 176.41(7) . . ?
C1 C2 C3 177.95(8) . . ?
N1 C3 C2 116.76(6) . . ?
N1 C3 C4 123.21(6) . . ?
C4 C3 C2 120.02(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.67(6) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.83(7) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.37(6) . . ?
C7 C6 H6 120.8 . . ?
N1 C7 C6 124.20(7) . . ?
N1 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
N1 C3 C4 C5 -0.36(11) . . . . ?
C2 C3 C4 C5 -179.00(7) . . . . ?
C3 N1 C7 C6 -0.12(11) . . . . ?
C3 C4 C5 C6 -0.15(11) . . . . ?
C4 C5 C6 C7 0.49(11) . . . . ?
C5 C6 C7 N1 -0.37(12) . . . . ?
C7 N1 C3 C2 179.16(6) . . . . ?
C7 N1 C3 C4 0.49(10) . . . . ?

_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_rok098_mje
_database_code_depnum_ccdc_archive 'CCDC 2502841'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;

loop_
_audit_author_email
colesn4@cardiff.ac.uk
moritz.ernst@fu-berlin.de

_refine_special_details          
;
The structure show half of the target phosphinine
complex per asymmetric unit which lies on a symmetry
element. The asymmetric unit also contains two PF6 
counterions and cocrystallised DCM, all of which lie 
on symmetry elements. 

The AuCl moiety displayed positional disorder consisting 
and was modeled in two parts containg atoms Au1 and Cl1 
and Au1A and Cl1A. The disorderd moiety was allowed to refine 
to sum unity in a ratio of0.83(4):0/17(4). 1,2 and 1,3 
distances were restrained (SADI)as well as the thermal 
parameters (RIGU).

One of the PF6 counterions showed substantial disorder about
the special position and the decision was taken to model
this in one position. To aid the model, 1,2 distances between 
P3 and F6-F10 were restrained to 1.6 A% and 1,3 distances between
F9 and F6, F6_$1, F8 and F10 were restrained to 2.24 A% using
the distances for the PF6 anion that showed no disorder. Thermal
restraints (RIGU, SIMU) were also employed.
;
_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H37 Au Cl N2 P Si2, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C27 H41 Au Cl5 F12 N2 P3 Si2'
_chemical_formula_weight         1144.92
_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'
Au Au -2.0133 8.8022 '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'
F F 0.0171 0.0103 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.1844(4)
_cell_length_b                   13.2583(5)
_cell_length_c                   34.4803(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4198.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    132.00
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.596
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    4.071
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4595
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.4595.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            74076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_min         2.295
_diffrn_ambient_temperature      132.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4228
_reflns_number_total             4498
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.145
_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)+(0.0861P)²+23.6503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1624
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-F6 = P3-F7 = P3-F10 = P3-F8
 0.02 with sigma of 1.6
 F10-F9
 0.04 with sigma of 2.24
 F6_$1-F9
 0.04 with sigma of 2.24
 F8-F9
 0.04 with sigma of 2.24
 F6-F9
 0.04 with sigma of 2.24
 Au1-P1 \\sim Au1A-P1
 with sigma of 0.02
 Au1-Cl1 \\sim Au1A-Cl1A
 with sigma of 0.02
 P1-Cl1 \\sim P1-Cl1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P3 \\sim F8 \\sim F6 \\sim F10 \\sim F7: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
F10 \\sim P3 \\sim F8 \\sim F6 \\sim F6 \\sim F7 \\sim F9: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P3, F8, F6, F10, F7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 Au1A, Cl1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Au1, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, P3, F8, F6, F6, F10, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Au1A)=Sof(Cl1A)=0.5*(1-FVAR(2))
 Sof(Au1)=Sof(Cl1)=0.5*FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C7(H7), C6(H6)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.0528(7) 0.250000 0.53033(11) 0.0401(6) Uani 0.83(2) 2 d DS T P A 1
P1 P 0.1873(3) 0.250000 0.58336(6) 0.0356(5) Uani 1 2 d DS T P . .
Cl1 Cl -0.0708(11) 0.250000 0.47303(19) 0.0556(19) Uani 0.83(2) 2 d DS T P A 1
Si1 Si 0.1844(2) 0.48305(13) 0.58234(5) 0.0415(4) Uani 1 1 d . . . . .
P2 P -0.1394(3) 0.250000 0.68009(10) 0.0532(7) Uani 1 2 d S T P . .
Cl3 Cl 0.6404(4) 0.6391(3) 0.56208(12) 0.1161(12) Uani 1 1 d . . . . .
Cl2 Cl 0.6145(5) 0.3581(4) 0.55147(11) 0.1373(16) Uani 1 1 d . . . . .
F1 F -0.1389(5) 0.3702(4) 0.68076(16) 0.0657(13) Uani 1 1 d . . . . .
F2 F -0.0894(7) 0.250000 0.7246(2) 0.0665(19) Uani 1 2 d S T P . .
F4 F -0.1882(10) 0.250000 0.6371(2) 0.085(2) Uani 1 2 d S T P . .
F3 F -0.3061(6) 0.250000 0.6940(2) 0.071(2) Uani 1 2 d S T P . .
F5 F 0.0272(8) 0.250000 0.6670(3) 0.075(2) Uani 1 2 d S T P . .
C3 C 0.3821(8) 0.250000 0.6530(2) 0.0275(15) Uani 1 2 d S T P . .
H3 H 0.442522 0.249999 0.675390 0.033 Uiso 1 2 calc R U P . .
N1 N 0.3344(6) 0.4871(4) 0.68314(17) 0.0416(12) Uani 1 1 d . . . . .
C1 C 0.2503(6) 0.3577(4) 0.60540(16) 0.0305(11) Uani 1 1 d . . . . .
C2 C 0.3411(6) 0.3436(4) 0.63781(16) 0.0289(11) Uani 1 1 d . . . . .
C5 C 0.5534(7) 0.4572(5) 0.6503(2) 0.0402(14) Uani 1 1 d . . . . .
H5 H 0.607750 0.418438 0.632209 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4090(6) 0.4326(5) 0.65778(17) 0.0319(12) Uani 1 1 d . . . . .
C8 C 0.3972(9) 0.5698(6) 0.7011(2) 0.0538(18) Uani 1 1 d . . . . .
H8 H 0.340936 0.609360 0.718505 0.065 Uiso 1 1 calc R U . . .
C9 C -0.0186(10) 0.4848(7) 0.5874(3) 0.068(3) Uani 1 1 d . . . . .
H9A H -0.059838 0.425057 0.574781 0.101 Uiso 1 1 calc R U . . .
H9B H -0.057577 0.545746 0.575186 0.101 Uiso 1 1 calc R U . . .
H9C H -0.044578 0.484368 0.615000 0.101 Uiso 1 1 calc R U . . .
C11 C 0.2603(10) 0.5985(5) 0.6054(3) 0.057(2) Uani 1 1 d . . . . .
H11A H 0.228409 0.601954 0.632484 0.085 Uiso 1 1 calc R U . . .
H11B H 0.225508 0.658269 0.591439 0.085 Uiso 1 1 calc R U . . .
H11C H 0.366864 0.596250 0.604391 0.085 Uiso 1 1 calc R U . . .
C7 C 0.5355(8) 0.5947(6) 0.6943(3) 0.0546(19) Uani 1 1 d . . . . .
H7 H 0.577354 0.651431 0.706923 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1825(8) 0.4627(6) 0.6947(2) 0.0485(16) Uani 1 1 d . . . . .
H12A H 0.124548 0.525507 0.696345 0.058 Uiso 1 1 calc R U . . .
H12B H 0.137437 0.418503 0.674941 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6182(8) 0.5376(6) 0.6689(2) 0.0510(17) Uani 1 1 d . . . . .
H6 H 0.717568 0.553447 0.664325 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2416(15) 0.4854(7) 0.5307(2) 0.074(3) Uani 1 1 d . . . . .
H10A H 0.347507 0.493686 0.529151 0.110 Uiso 1 1 calc R U . . .
H10B H 0.193879 0.541757 0.517407 0.110 Uiso 1 1 calc R U . . .
H10C H 0.213685 0.421851 0.518169 0.110 Uiso 1 1 calc R U . . .
C13 C 0.1820(11) 0.4114(9) 0.7326(2) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.238408 0.348809 0.730843 0.106 Uiso 1 1 calc R U . . .
H13B H 0.081559 0.395605 0.740056 0.106 Uiso 1 1 calc R U . . .
H13C H 0.225706 0.455606 0.752206 0.106 Uiso 1 1 calc R U . . .
C15 C 0.710(3) 0.750000 0.5843(6) 0.119(7) Uani 1 2 d S T P . .
H15A H 0.683358 0.749998 0.612144 0.143 Uiso 1 2 calc R U P . .
H15B H 0.817410 0.750001 0.582452 0.143 Uiso 1 2 calc R U P . .
C14 C 0.570(3) 0.250000 0.5246(7) 0.145(12) Uani 1 2 d S T P . .
H14A H 0.625237 0.249999 0.499861 0.174 Uiso 1 2 calc R U P . .
H14B H 0.465151 0.250000 0.518463 0.174 Uiso 1 2 calc R U P . .
P3 P -0.0567(3) 0.750000 0.69590(9) 0.0477(6) Uani 1 2 d DS TU P . .
F8 F -0.2110(10) 0.750000 0.6757(4) 0.104(3) Uani 1 2 d DS TU P . .
F6 F -0.0662(9) 0.8657(5) 0.6984(4) 0.163(4) Uani 1 1 d D U . . .
F10 F 0.0861(14) 0.750000 0.7176(6) 0.179(6) Uani 1 2 d DS TU P . .
F7 F -0.153(2) 0.750000 0.7340(4) 0.167(5) Uani 1 2 d DS TU P . .
Au1A Au 0.0952(17) 0.250000 0.5237(3) 0.0291(15) Uani 0.17(2) 2 d DS T P A 2
Cl1A Cl -0.025(3) 0.250000 0.4659(6) 0.035(5) Uani 0.17(2) 2 d DS T P A 2
F9 F 0.014(2) 0.750000 0.6595(5) 0.261(9) Uani 1 2 d DS TU P . .


_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
Au1 P1 2.207(2) . ?
Au1 Cl1 2.279(4) . ?
P1 C1 1.718(6) . ?
P1 C1 1.718(6) 7_565 ?
P1 Au1A 2.225(7) . ?
Si1 C1 1.939(6) . ?
Si1 C9 1.873(10) . ?
Si1 C11 1.861(7) . ?
Si1 C10 1.858(8) . ?
P2 F1 1.593(5) 7_565 ?
P2 F1 1.594(5) . ?
P2 F2 1.601(8) . ?
P2 F4 1.547(9) . ?
P2 F3 1.604(6) . ?
P2 F5 1.595(7) . ?
Cl3 C15 1.777(11) . ?
Cl2 C14 1.753(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.399(7) 7_565 ?
C3 C2 1.399(7) . ?
N1 C4 1.325(8) . ?
N1 C8 1.385(9) . ?
N1 C12 1.487(9) . ?
C1 C2 1.407(8) . ?
C2 C4 1.503(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(9) . ?
C5 C6 1.378(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.333(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.386(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.474(12) . ?
C6 H6 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
P3 F8 1.580(9) . ?
P3 F6 1.538(8) . ?
P3 F6 1.538(8) 7_575 ?
P3 F10 1.510(10) . ?
P3 F7 1.583(13) . ?
P3 F9 1.412(14) . ?
Au1A Cl1A 2.277(14) . ?

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 Au1 Cl1 175.8(2) . . ?
C1 P1 Au1 123.70(19) . . ?
C1 P1 Au1 123.70(19) 7_565 . ?
C1 P1 C1 112.5(4) 7_565 . ?
C1 P1 Au1A 122.5(2) . . ?
C1 P1 Au1A 122.5(2) 7_565 . ?
C9 Si1 C1 106.4(3) . . ?
C11 Si1 C1 114.4(3) . . ?
C11 Si1 C9 108.8(4) . . ?
C10 Si1 C1 108.6(4) . . ?
C10 Si1 C9 111.8(5) . . ?
C10 Si1 C11 106.9(5) . . ?
F1 P2 F1 178.3(5) 7_565 . ?
F1 P2 F2 89.2(2) . . ?
F1 P2 F2 89.2(2) 7_565 . ?
F1 P2 F3 89.9(2) . . ?
F1 P2 F3 89.9(2) 7_565 . ?
F1 P2 F5 90.1(2) . . ?
F1 P2 F5 90.1(2) 7_565 . ?
F2 P2 F3 89.3(4) . . ?
F4 P2 F1 90.8(2) . 7_565 ?
F4 P2 F1 90.8(2) . . ?
F4 P2 F2 179.9(5) . . ?
F4 P2 F3 90.6(5) . . ?
F4 P2 F5 90.4(5) . . ?
F5 P2 F2 89.8(5) . . ?
F5 P2 F3 179.1(5) . . ?
C2 C3 H3 117.5 . . ?
C2 C3 H3 117.5 7_565 . ?
C2 C3 C2 125.0(7) . 7_565 ?
C4 N1 C8 120.7(6) . . ?
C4 N1 C12 122.9(6) . . ?
C8 N1 C12 116.3(6) . . ?
P1 C1 Si1 115.2(3) . . ?
C2 C1 P1 116.1(4) . . ?
C2 C1 Si1 128.7(4) . . ?
C3 C2 C1 125.2(5) . . ?
C3 C2 C4 114.4(5) . . ?
C1 C2 C4 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.5(7) . . ?
N1 C4 C2 121.1(5) . . ?
N1 C4 C5 119.2(6) . . ?
C5 C4 C2 119.7(5) . . ?
N1 C8 H8 119.5 . . ?
C7 C8 N1 121.0(7) . . ?
C7 C8 H8 119.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.9(7) . . ?
C6 C7 H7 120.1 . . ?
N1 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 N1 110.0(7) . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C5 C6 C7 118.7(7) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 . . ?
Cl3 C15 Cl3 111.7(10) 7_575 . ?
Cl3 C15 H15A 109.3 7_575 . ?
Cl3 C15 H15A 109.3 . . ?
Cl3 C15 H15B 109.3 7_575 . ?
Cl3 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
Cl2 C14 Cl2 109.6(12) . 7_565 ?
Cl2 C14 H14A 109.8 . . ?
Cl2 C14 H14A 109.8 7_565 . ?
Cl2 C14 H14B 109.8 . . ?
Cl2 C14 H14B 109.8 7_565 . ?
H14A C14 H14B 108.2 . . ?
F8 P3 F7 82.3(8) . . ?
F6 P3 F8 88.5(3) 7_575 . ?
F6 P3 F8 88.5(3) . . ?
F6 P3 F6 170.9(10) 7_575 . ?
F6 P3 F7 85.5(5) . . ?
F6 P3 F7 85.5(5) 7_575 . ?
F10 P3 F8 176.5(10) . . ?
F10 P3 F6 91.3(3) . . ?
F10 P3 F6 91.3(3) . 7_575 ?
F10 P3 F7 94.2(11) . . ?
F9 P3 F8 91.0(11) . . ?
F9 P3 F6 94.3(5) . . ?
F9 P3 F6 94.3(5) . 7_575 ?
F9 P3 F10 92.6(13) . . ?
F9 P3 F7 173.3(13) . . ?
P1 Au1A Cl1A 173.5(8) . . ?

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
Au1 P1 C1 Si1 3.9(5) . . . . ?
Au1 P1 C1 C2 -176.8(4) . . . . ?
P1 C1 C2 C3 -0.2(9) . . . . ?
P1 C1 C2 C4 176.4(4) . . . . ?
Si1 C1 C2 C3 179.1(5) . . . . ?
Si1 C1 C2 C4 -4.3(9) . . . . ?
C3 C2 C4 N1 -102.0(7) . . . . ?
C3 C2 C4 C5 76.5(8) . . . . ?
N1 C8 C7 C6 0.2(13) . . . . ?
C1 P1 C1 Si1 179.99(12) 7_565 . . . ?
C1 P1 C1 C2 -0.6(7) 7_565 . . . ?
C1 C2 C4 N1 81.0(8) . . . . ?
C1 C2 C4 C5 -100.4(7) . . . . ?
C2 C3 C2 C1 1.2(13) 7_565 . . . ?
C2 C3 C2 C4 -175.6(6) 7_565 . . . ?
C4 N1 C8 C7 -2.2(12) . . . . ?
C4 N1 C12 C13 100.9(8) . . . . ?
C4 C5 C6 C7 -1.7(11) . . . . ?
C8 N1 C4 C2 -179.3(6) . . . . ?
C8 N1 C4 C5 2.2(10) . . . . ?
C8 N1 C12 C13 -77.6(9) . . . . ?
C8 C7 C6 C5 1.7(13) . . . . ?
C12 N1 C4 C2 2.3(9) . . . . ?
C12 N1 C4 C5 -176.2(6) . . . . ?
C12 N1 C8 C7 176.3(8) . . . . ?
C6 C5 C4 N1 -0.2(10) . . . . ?
C6 C5 C4 C2 -178.8(6) . . . . ?
Au1A P1 C1 Si1 17.8(7) . . . . ?
Au1A P1 C1 C2 -162.9(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_rok4482_mje
_database_code_depnum_ccdc_archive 'CCDC 2502845'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
moritz.ernst@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 Cl Cu N2 P Si2, C2 H3 N'
_chemical_formula_sum            'C23 H30 Cl Cu N3 P Si2'
_chemical_formula_weight         534.64
_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      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                   11.9412(3)
_cell_length_b                   20.8529(6)
_cell_length_c                   10.5592(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.5610(10)
_cell_angle_gamma                90
_cell_volume                     2621.01(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1602 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.7464.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -3.00 0.2010
3.00 -3.00 -2.00 0.1260
-2.00 -3.00 0.00 0.0190
1.00 2.00 0.00 0.0190
1.00 3.00 0.00 0.0160
-1.00 2.00 0.00 0.0070
1.00 -2.00 0.00 0.0340
2.00 1.00 0.00 0.0320
-3.00 -1.00 0.00 0.0130
-3.00 3.00 2.00 0.0960
0.00 1.00 3.00 0.1590
-1.00 -1.00 3.00 0.1580

_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4477
_reflns_number_total             4801
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.117
_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)+(0.0184P)²+2.1603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34),
 C35(H35)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C102(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.08033(2) 0.34669(2) 0.57776(2) 0.02245(8) Uani 1 1 d . . . . .
Cl1 Cl -0.09550(4) 0.37758(3) 0.52382(6) 0.03876(14) Uani 1 1 d . . . . .
P1 P 0.18129(4) 0.21381(2) 0.96457(5) 0.02176(11) Uani 1 1 d . . . . .
Si1 Si 0.02923(5) 0.33053(3) 0.99319(5) 0.02683(13) Uani 1 1 d . . . . .
Si2 Si 0.31826(5) 0.09630(3) 0.88287(6) 0.02756(13) Uani 1 1 d . . . . .
N1 N 0.13973(13) 0.40747(7) 0.71848(15) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.54359(15) 0.18489(9) 0.87185(17) 0.0320(4) Uani 1 1 d . . . . .
C1 C 0.15961(16) 0.29442(9) 0.92793(18) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.23423(16) 0.32505(9) 0.85130(17) 0.0211(4) Uani 1 1 d . . . . .
C3 C 0.32997(16) 0.29634(9) 0.80979(18) 0.0234(4) Uani 1 1 d . . . . .
H3 H 0.378087 0.322611 0.764506 0.028 Uiso 1 1 calc R U . . .
C4 C 0.36167(16) 0.23228(9) 0.82878(18) 0.0232(4) Uani 1 1 d . . . . .
C5 C 0.29669(16) 0.18715(9) 0.89040(18) 0.0227(4) Uani 1 1 d . . . . .
C11 C -0.0974(2) 0.30335(17) 0.8947(3) 0.0558(8) Uani 1 1 d . . . . .
H11A H -0.101860 0.256445 0.897127 0.084 Uiso 1 1 calc R U . . .
H11B H -0.092701 0.317515 0.806748 0.084 Uiso 1 1 calc R U . . .
H11C H -0.164646 0.321732 0.928038 0.084 Uiso 1 1 calc R U . . .
C12 C 0.0234(2) 0.29997(11) 1.1576(2) 0.0348(5) Uani 1 1 d . . . . .
H12A H -0.024739 0.327984 1.204285 0.052 Uiso 1 1 calc R U . . .
H12B H 0.099306 0.299395 1.200336 0.052 Uiso 1 1 calc R U . . .
H12C H -0.007404 0.256390 1.154874 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0318(3) 0.41961(12) 1.0006(3) 0.0680(10) Uani 1 1 d . . . . .
H13A H -0.030604 0.434783 1.047659 0.102 Uiso 1 1 calc R U . . .
H13B H 0.024129 0.437138 0.914229 0.102 Uiso 1 1 calc R U . . .
H13C H 0.103092 0.433873 1.043823 0.102 Uiso 1 1 calc R U . . .
C21 C 0.21786(16) 0.39417(9) 0.81402(18) 0.0214(4) Uani 1 1 d . . . . .
C22 C 0.28368(19) 0.44152(10) 0.8744(2) 0.0297(5) Uani 1 1 d . . . . .
H22 H 0.340576 0.430548 0.938739 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2657(2) 0.50511(10) 0.8399(2) 0.0336(5) Uani 1 1 d . . . . .
H23 H 0.310361 0.538220 0.879836 0.040 Uiso 1 1 calc R U . . .
C24 C 0.18230(19) 0.51936(9) 0.7472(2) 0.0298(5) Uani 1 1 d . . . . .
H24 H 0.166613 0.562631 0.723893 0.036 Uiso 1 1 calc R U . . .
C25 C 0.12168(18) 0.47001(9) 0.68840(19) 0.0261(4) Uani 1 1 d . . . . .
H25 H 0.064565 0.480278 0.623784 0.031 Uiso 1 1 calc R U . . .
C31 C 0.47336(17) 0.21405(9) 0.78479(19) 0.0249(4) Uani 1 1 d . . . . .
C32 C 0.5029(2) 0.22880(11) 0.6639(2) 0.0368(5) Uani 1 1 d . . . . .
H32 H 0.450845 0.249535 0.604690 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6089(2) 0.21295(12) 0.6308(3) 0.0441(6) Uani 1 1 d . . . . .
H33 H 0.630749 0.221917 0.548064 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6822(2) 0.18391(12) 0.7201(3) 0.0423(6) Uani 1 1 d . . . . .
H34 H 0.756214 0.173149 0.700720 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6465(2) 0.17074(12) 0.8377(2) 0.0388(5) Uani 1 1 d . . . . .
H35 H 0.697750 0.150421 0.898487 0.047 Uiso 1 1 calc R U . . .
C41 C 0.3914(2) 0.06623(11) 1.0328(2) 0.0392(5) Uani 1 1 d . . . . .
H41A H 0.394027 0.019270 1.030849 0.059 Uiso 1 1 calc R U . . .
H41B H 0.350727 0.080261 1.104928 0.059 Uiso 1 1 calc R U . . .
H41C H 0.468111 0.083274 1.041837 0.059 Uiso 1 1 calc R U . . .
C42 C 0.3936(3) 0.07281(12) 0.7415(3) 0.0511(7) Uani 1 1 d . . . . .
H42A H 0.474609 0.078768 0.760514 0.077 Uiso 1 1 calc R U . . .
H42B H 0.367659 0.099657 0.668845 0.077 Uiso 1 1 calc R U . . .
H42C H 0.378075 0.027679 0.721036 0.077 Uiso 1 1 calc R U . . .
C43 C 0.1762(2) 0.05813(10) 0.8583(2) 0.0384(5) Uani 1 1 d . . . . .
H43A H 0.183708 0.011490 0.866702 0.058 Uiso 1 1 calc R U . . .
H43B H 0.142411 0.068664 0.773243 0.058 Uiso 1 1 calc R U . . .
H43C H 0.128021 0.074256 0.922231 0.058 Uiso 1 1 calc R U . . .
N11 N 0.5782(3) 0.09942(16) 0.4051(3) 0.0827(9) Uani 1 1 d . . . . .
C101 C 0.6191(3) 0.10885(15) 0.3134(4) 0.0582(8) Uani 1 1 d . . . . .
C102 C 0.6701(3) 0.1204(2) 0.1954(4) 0.0816(11) Uani 1 1 d . . . . .
H10A H 0.615160 0.140740 0.134271 0.122 Uiso 1 1 calc R U . . .
H10B H 0.694316 0.079491 0.160793 0.122 Uiso 1 1 calc R U . . .
H10C H 0.735247 0.148619 0.211417 0.122 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 Cl1 2.2266(6) . ?
Cu1 P1 2.1685(5) 4_565 ?
Cu1 N1 2.0371(16) . ?
P1 C1 1.7396(18) . ?
P1 C5 1.730(2) . ?
Si1 C1 1.907(2) . ?
Si1 C11 1.855(3) . ?
Si1 C12 1.855(2) . ?
Si1 C13 1.859(3) . ?
Si2 C5 1.9143(19) . ?
Si2 C41 1.856(2) . ?
Si2 C42 1.868(2) . ?
Si2 C43 1.874(2) . ?
N1 C21 1.347(2) . ?
N1 C25 1.355(2) . ?
N2 C31 1.340(3) . ?
N2 C35 1.341(3) . ?
C1 C2 1.404(3) . ?
C2 C3 1.392(3) . ?
C2 C21 1.503(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 C5 1.411(3) . ?
C4 C31 1.496(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(4) . ?
C35 H35 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N11 C101 1.137(4) . ?
C101 C102 1.449(5) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 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
P1 Cu1 Cl1 125.56(2) 4_565 . ?
N1 Cu1 Cl1 105.85(5) . . ?
N1 Cu1 P1 125.97(5) . 4_565 ?
C1 P1 Cu1 127.24(7) . 4_566 ?
C5 P1 Cu1 124.08(7) . 4_566 ?
C5 P1 C1 108.64(9) . . ?
C11 Si1 C1 109.23(10) . . ?
C11 Si1 C12 109.28(13) . . ?
C11 Si1 C13 109.80(17) . . ?
C12 Si1 C1 107.14(10) . . ?
C12 Si1 C13 107.78(12) . . ?
C13 Si1 C1 113.50(12) . . ?
C41 Si2 C5 110.78(10) . . ?
C41 Si2 C42 111.66(13) . . ?
C41 Si2 C43 109.52(11) . . ?
C42 Si2 C5 111.57(10) . . ?
C42 Si2 C43 105.46(12) . . ?
C43 Si2 C5 107.63(10) . . ?
C21 N1 Cu1 126.75(12) . . ?
C21 N1 C25 117.47(16) . . ?
C25 N1 Cu1 112.84(13) . . ?
C31 N2 C35 116.91(19) . . ?
P1 C1 Si1 114.37(11) . . ?
C2 C1 P1 118.54(14) . . ?
C2 C1 Si1 127.04(14) . . ?
C1 C2 C21 120.80(17) . . ?
C3 C2 C1 124.10(17) . . ?
C3 C2 C21 115.02(17) . . ?
C2 C3 H3 117.1 . . ?
C2 C3 C4 125.83(18) . . ?
C4 C3 H3 117.1 . . ?
C3 C4 C5 123.41(18) . . ?
C3 C4 C31 115.85(17) . . ?
C5 C4 C31 120.67(17) . . ?
P1 C5 Si2 116.84(11) . . ?
C4 C5 P1 118.77(14) . . ?
C4 C5 Si2 124.06(15) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C21 C2 117.48(16) . . ?
N1 C21 C22 122.10(17) . . ?
C22 C21 C2 120.39(17) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.82(19) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.04(19) . . ?
C25 C24 H24 120.5 . . ?
N1 C25 C24 123.04(19) . . ?
N1 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
N2 C31 C4 115.29(18) . . ?
N2 C31 C32 122.79(19) . . ?
C32 C31 C4 121.87(18) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.1(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(2) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.9(2) . . ?
C35 C34 H34 120.6 . . ?
N2 C35 C34 123.8(2) . . ?
N2 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N11 C101 C102 179.2(4) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 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 P1 C1 Si1 -1.78(14) 4_566 . . . ?
Cu1 P1 C1 C2 -179.18(11) 4_566 . . . ?
Cu1 P1 C5 Si2 11.90(14) 4_566 . . . ?
Cu1 P1 C5 C4 -174.40(12) 4_566 . . . ?
Cu1 N1 C21 C2 -23.6(2) . . . . ?
Cu1 N1 C21 C22 154.56(16) . . . . ?
Cu1 N1 C25 C24 -159.17(17) . . . . ?
P1 C1 C2 C3 -4.9(3) . . . . ?
P1 C1 C2 C21 178.48(14) . . . . ?
Si1 C1 C2 C3 178.07(15) . . . . ?
Si1 C1 C2 C21 1.5(3) . . . . ?
N1 C21 C22 C23 3.0(3) . . . . ?
N2 C31 C32 C33 0.0(4) . . . . ?
C1 P1 C5 Si2 -166.12(10) . . . . ?
C1 P1 C5 C4 7.59(18) . . . . ?
C1 C2 C3 C4 5.3(3) . . . . ?
C1 C2 C21 N1 -79.1(2) . . . . ?
C1 C2 C21 C22 102.7(2) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C2 C3 C4 C31 -174.97(18) . . . . ?
C2 C21 C22 C23 -178.9(2) . . . . ?
C3 C2 C21 N1 104.0(2) . . . . ?
C3 C2 C21 C22 -74.2(2) . . . . ?
C3 C4 C5 P1 -8.6(3) . . . . ?
C3 C4 C5 Si2 164.58(15) . . . . ?
C3 C4 C31 N2 127.3(2) . . . . ?
C3 C4 C31 C32 -50.3(3) . . . . ?
C4 C31 C32 C33 177.4(2) . . . . ?
C5 P1 C1 Si1 176.15(10) . . . . ?
C5 P1 C1 C2 -1.25(18) . . . . ?
C5 C4 C31 N2 -50.0(3) . . . . ?
C5 C4 C31 C32 132.4(2) . . . . ?
C21 N1 C25 C24 2.7(3) . . . . ?
C21 C2 C3 C4 -177.86(18) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 -2.1(3) . . . . ?
C23 C24 C25 N1 0.6(3) . . . . ?
C25 N1 C21 C2 177.31(17) . . . . ?
C25 N1 C21 C22 -4.5(3) . . . . ?
C31 N2 C35 C34 -0.6(4) . . . . ?
C31 C4 C5 P1 168.45(15) . . . . ?
C31 C4 C5 Si2 -18.3(3) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C33 C34 C35 N2 -0.4(4) . . . . ?
C35 N2 C31 C4 -176.77(19) . . . . ?
C35 N2 C31 C32 0.8(3) . . . . ?

_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_rok395_mje
_database_code_depnum_ccdc_archive 'CCDC 2502844'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
moritz.ernst@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 Br3 Cu3 N2 P Si2'
_chemical_formula_sum            'C21 H27 Br3 Cu3 N2 P Si2'
_chemical_formula_weight         824.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.5374(4)
_cell_length_b                   10.5021(3)
_cell_length_c                   19.5350(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.2760(10)
_cell_angle_gamma                90
_cell_volume                     2777.28(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.408
_shelx_estimated_absorpt_T_min   0.351
_exptl_absorpt_coefficient_mu    6.750
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0855 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.7602.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 -1.00 -2.00 0.0730
-2.00 -1.00 0.00 0.0810
-2.00 1.00 2.00 0.0900
-2.00 -1.00 -1.00 0.0760
-2.00 0.00 3.00 0.0630
-2.00 3.00 -2.00 0.0680
0.00 0.00 -1.00 0.0840
1.00 -2.00 2.00 0.0460
2.00 1.00 0.00 0.0810
2.00 -1.00 -2.00 0.0530
2.00 1.00 1.00 0.0970
2.00 0.00 -3.00 0.0840
2.00 3.00 1.00 0.0940

_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.162
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68630
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.581
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7019
_reflns_number_total             7792
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.030
_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)+(0.0114P)²+2.8448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34),
 C35(H35)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.26544(2) 0.51832(2) 0.05743(2) 0.01735(4) Uani 1 1 d . . . . .
Br2 Br 0.23168(2) 0.88743(2) 0.08509(2) 0.01872(4) Uani 1 1 d . . . . .
Br3 Br 0.13076(2) 0.79511(2) 0.40357(2) 0.01572(4) Uani 1 1 d . . . . .
Cu1 Cu 0.25088(2) 0.68533(2) 0.13959(2) 0.01468(5) Uani 1 1 d . . . . .
Cu2 Cu 0.27976(2) 0.82003(2) 0.46712(2) 0.01617(5) Uani 1 1 d . . . . .
Cu3 Cu 0.16231(2) 0.61366(2) 0.47100(2) 0.01579(5) Uani 1 1 d . . . . .
P1 P 0.27065(3) 0.63745(4) 0.24761(2) 0.01203(8) Uani 1 1 d . . . . .
Si1 Si 0.42919(4) 0.84308(5) 0.26720(2) 0.01745(10) Uani 1 1 d . . . . .
Si2 Si 0.09638(3) 0.44349(4) 0.24501(2) 0.01297(9) Uani 1 1 d . . . . .
N1 N 0.42162(10) 0.77024(14) 0.46022(7) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.14271(10) 0.42785(14) 0.45015(7) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.36422(12) 0.69454(15) 0.30056(8) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.37974(12) 0.63624(15) 0.36425(8) 0.0117(3) Uani 1 1 d . . . . .
C3 C 0.32383(12) 0.53370(15) 0.38845(8) 0.0120(3) Uani 1 1 d . . . . .
H3 H 0.341235 0.499671 0.431920 0.014 Uiso 1 1 calc R U . . .
C4 C 0.24439(12) 0.47721(15) 0.35385(8) 0.0116(3) Uani 1 1 d . . . . .
C5 C 0.21122(12) 0.51325(15) 0.28849(8) 0.0115(3) Uani 1 1 d . . . . .
C11 C 0.48106(15) 0.80405(19) 0.18115(10) 0.0238(4) Uani 1 1 d . . . . .
H11A H 0.521159 0.875557 0.164943 0.036 Uiso 1 1 calc R U . . .
H11B H 0.426863 0.788513 0.148773 0.036 Uiso 1 1 calc R U . . .
H11C H 0.522336 0.727648 0.184634 0.036 Uiso 1 1 calc R U . . .
C12 C 0.33384(17) 0.97134(18) 0.26376(11) 0.0277(4) Uani 1 1 d . . . . .
H12A H 0.305830 0.983692 0.309449 0.042 Uiso 1 1 calc R U . . .
H12B H 0.281261 0.946822 0.231724 0.042 Uiso 1 1 calc R U . . .
H12C H 0.364376 1.050850 0.248313 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5340(2) 0.9012(3) 0.32075(13) 0.0455(7) Uani 1 1 d . . . . .
H13A H 0.560171 0.980087 0.301141 0.068 Uiso 1 1 calc R U . . .
H13B H 0.586205 0.836505 0.321899 0.068 Uiso 1 1 calc R U . . .
H13C H 0.510875 0.917457 0.367387 0.068 Uiso 1 1 calc R U . . .
C21 C 0.45488(12) 0.68457(15) 0.41429(8) 0.0129(3) Uani 1 1 d . . . . .
C22 C 0.55156(13) 0.64060(17) 0.41520(9) 0.0174(3) Uani 1 1 d . . . . .
H22 H 0.572461 0.578412 0.383061 0.021 Uiso 1 1 calc R U . . .
C23 C 0.61750(13) 0.68831(18) 0.46349(9) 0.0193(3) Uani 1 1 d . . . . .
H23 H 0.684070 0.659752 0.464705 0.023 Uiso 1 1 calc R U . . .
C24 C 0.58441(13) 0.77806(18) 0.50970(9) 0.0193(3) Uani 1 1 d . . . . .
H24 H 0.628097 0.813253 0.542867 0.023 Uiso 1 1 calc R U . . .
C25 C 0.48634(13) 0.81591(18) 0.50685(9) 0.0182(3) Uani 1 1 d . . . . .
H25 H 0.463723 0.876717 0.539187 0.022 Uiso 1 1 calc R U . . .
C31 C 0.19090(12) 0.38003(15) 0.39560(8) 0.0118(3) Uani 1 1 d . . . . .
C32 C 0.19445(12) 0.24996(16) 0.38201(9) 0.0147(3) Uani 1 1 d . . . . .
H32 H 0.229822 0.218571 0.343664 0.018 Uiso 1 1 calc R U . . .
C33 C 0.14530(13) 0.16682(16) 0.42553(9) 0.0174(3) Uani 1 1 d . . . . .
H33 H 0.147512 0.077565 0.417793 0.021 Uiso 1 1 calc R U . . .
C34 C 0.09311(13) 0.21584(17) 0.48028(9) 0.0193(3) Uani 1 1 d . . . . .
H34 H 0.057390 0.161029 0.509896 0.023 Uiso 1 1 calc R U . . .
C35 C 0.09383(13) 0.34591(17) 0.49116(9) 0.0176(3) Uani 1 1 d . . . . .
H35 H 0.058455 0.379073 0.529067 0.021 Uiso 1 1 calc R U . . .
C41 C 0.04564(14) 0.56071(18) 0.18227(10) 0.0212(4) Uani 1 1 d . . . . .
H41A H 0.091413 0.569523 0.143844 0.032 Uiso 1 1 calc R U . . .
H41B H 0.037368 0.643439 0.204733 0.032 Uiso 1 1 calc R U . . .
H41C H -0.018498 0.530745 0.165279 0.032 Uiso 1 1 calc R U . . .
C42 C 0.13000(14) 0.29321(17) 0.19971(10) 0.0208(4) Uani 1 1 d . . . . .
H42A H 0.072842 0.262253 0.173621 0.031 Uiso 1 1 calc R U . . .
H42B H 0.149917 0.228754 0.233326 0.031 Uiso 1 1 calc R U . . .
H42C H 0.184885 0.309732 0.168415 0.031 Uiso 1 1 calc R U . . .
C43 C -0.00395(13) 0.42157(18) 0.30930(10) 0.0200(4) Uani 1 1 d . . . . .
H43A H -0.065905 0.400961 0.285628 0.030 Uiso 1 1 calc R U . . .
H43B H -0.012245 0.500329 0.335552 0.030 Uiso 1 1 calc R U . . .
H43C H 0.013691 0.351927 0.340426 0.030 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
Br1 Cu1 2.3862(3) . ?
Br1 Cu2 2.4568(3) 4_575 ?
Br2 Cu1 2.3882(3) . ?
Br2 Cu3 2.4144(3) 4_575 ?
Br3 Cu2 2.3778(3) . ?
Br3 Cu3 2.3543(3) . ?
Cu1 P1 2.1843(5) . ?
Cu2 Cu3 2.6893(3) . ?
Cu2 N1 1.9956(14) . ?
Cu3 N2 2.0108(14) . ?
P1 C1 1.7383(17) . ?
P1 C5 1.7300(16) . ?
Si1 C1 1.9072(17) . ?
Si1 C11 1.870(2) . ?
Si1 C12 1.867(2) . ?
Si1 C13 1.862(2) . ?
Si2 C5 1.9137(16) . ?
Si2 C41 1.8658(18) . ?
Si2 C42 1.8668(18) . ?
Si2 C43 1.8685(19) . ?
N1 C21 1.349(2) . ?
N1 C25 1.349(2) . ?
N2 C31 1.349(2) . ?
N2 C35 1.351(2) . ?
C1 C2 1.402(2) . ?
C2 C3 1.400(2) . ?
C2 C21 1.496(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(2) . ?
C4 C5 1.403(2) . ?
C4 C31 1.496(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C31 C32 1.392(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C35 H35 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
Cu1 Br1 Cu2 88.979(9) . 4_575 ?
Cu1 Br2 Cu3 116.635(10) . 4_575 ?
Cu3 Br3 Cu2 69.262(9) . . ?
Br1 Cu1 Br2 111.258(10) . . ?
P1 Cu1 Br1 118.061(15) . . ?
P1 Cu1 Br2 130.375(15) . . ?
Br1 Cu2 Cu3 119.203(10) 4_576 . ?
Br3 Cu2 Br1 112.416(10) . 4_576 ?
Br3 Cu2 Cu3 54.958(8) . . ?
N1 Cu2 Br1 107.99(4) . 4_576 ?
N1 Cu2 Br3 138.60(4) . . ?
N1 Cu2 Cu3 111.10(4) . . ?
Br2 Cu3 Cu2 78.607(9) 4_576 . ?
Br3 Cu3 Br2 126.086(11) . 4_576 ?
Br3 Cu3 Cu2 55.780(8) . . ?
N2 Cu3 Br2 103.46(4) . 4_576 ?
N2 Cu3 Br3 130.45(4) . . ?
N2 Cu3 Cu2 148.63(4) . . ?
C1 P1 Cu1 125.52(6) . . ?
C5 P1 Cu1 124.37(6) . . ?
C5 P1 C1 108.93(8) . . ?
C11 Si1 C1 107.68(8) . . ?
C12 Si1 C1 106.42(9) . . ?
C12 Si1 C11 112.85(9) . . ?
C13 Si1 C1 115.31(9) . . ?
C13 Si1 C11 106.76(12) . . ?
C13 Si1 C12 107.99(12) . . ?
C41 Si2 C5 109.55(8) . . ?
C41 Si2 C42 109.65(9) . . ?
C41 Si2 C43 104.85(9) . . ?
C42 Si2 C5 109.55(8) . . ?
C42 Si2 C43 113.21(9) . . ?
C43 Si2 C5 109.90(8) . . ?
C21 N1 Cu2 122.95(11) . . ?
C25 N1 Cu2 118.90(12) . . ?
C25 N1 C21 117.93(15) . . ?
C31 N2 Cu3 117.22(11) . . ?
C31 N2 C35 118.12(15) . . ?
C35 N2 Cu3 124.24(12) . . ?
P1 C1 Si1 114.50(9) . . ?
C2 C1 P1 118.90(12) . . ?
C2 C1 Si1 126.39(12) . . ?
C1 C2 C21 122.03(14) . . ?
C3 C2 C1 123.84(15) . . ?
C3 C2 C21 114.04(14) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 C2 125.35(15) . . ?
C4 C3 H3 117.3 . . ?
C3 C4 C5 124.53(15) . . ?
C3 C4 C31 113.50(14) . . ?
C5 C4 C31 121.77(14) . . ?
P1 C5 Si2 117.53(9) . . ?
C4 C5 P1 118.42(12) . . ?
C4 C5 Si2 123.80(12) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C21 C2 115.64(14) . . ?
N1 C21 C22 122.07(15) . . ?
C22 C21 C2 122.24(15) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.44(17) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.72(17) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.87(16) . . ?
C25 C24 H24 120.6 . . ?
N1 C25 C24 122.94(17) . . ?
N1 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
N2 C31 C4 114.45(14) . . ?
N2 C31 C32 122.22(15) . . ?
C32 C31 C4 123.25(15) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.84(16) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.11(16) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.88(16) . . ?
C35 C34 H34 120.6 . . ?
N2 C35 C34 122.78(17) . . ?
N2 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 P1 C1 Si1 17.90(12) . . . . ?
Cu1 P1 C1 C2 -167.05(10) . . . . ?
Cu1 P1 C5 Si2 -17.76(12) . . . . ?
Cu1 P1 C5 C4 167.75(10) . . . . ?
Cu2 N1 C21 C2 4.9(2) . . . . ?
Cu2 N1 C21 C22 -172.68(13) . . . . ?
Cu2 N1 C25 C24 174.30(14) . . . . ?
Cu3 N2 C31 C4 -6.11(18) . . . . ?
Cu3 N2 C31 C32 170.57(12) . . . . ?
Cu3 N2 C35 C34 -170.87(13) . . . . ?
P1 C1 C2 C3 -0.2(2) . . . . ?
P1 C1 C2 C21 -176.44(12) . . . . ?
Si1 C1 C2 C3 174.25(13) . . . . ?
Si1 C1 C2 C21 -2.0(2) . . . . ?
N1 C21 C22 C23 -1.8(3) . . . . ?
N2 C31 C32 C33 1.1(2) . . . . ?
C1 P1 C5 Si2 174.09(9) . . . . ?
C1 P1 C5 C4 -0.40(15) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C1 C2 C21 N1 91.53(19) . . . . ?
C1 C2 C21 C22 -90.9(2) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C2 C3 C4 C31 -173.00(15) . . . . ?
C2 C21 C22 C23 -179.28(16) . . . . ?
C3 C2 C21 N1 -85.09(18) . . . . ?
C3 C2 C21 C22 92.51(19) . . . . ?
C3 C4 C5 P1 -1.0(2) . . . . ?
C3 C4 C5 Si2 -175.10(13) . . . . ?
C3 C4 C31 N2 66.65(18) . . . . ?
C3 C4 C31 C32 -110.00(18) . . . . ?
C4 C31 C32 C33 177.44(15) . . . . ?
C5 P1 C1 Si1 -174.11(8) . . . . ?
C5 P1 C1 C2 0.94(16) . . . . ?
C5 C4 C31 N2 -108.57(17) . . . . ?
C5 C4 C31 C32 74.8(2) . . . . ?
C21 N1 C25 C24 -0.4(3) . . . . ?
C21 C2 C3 C4 175.13(15) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 N1 -0.9(3) . . . . ?
C25 N1 C21 C2 179.43(15) . . . . ?
C25 N1 C21 C22 1.8(2) . . . . ?
C31 N2 C35 C34 1.4(3) . . . . ?
C31 C4 C5 P1 173.69(12) . . . . ?
C31 C4 C5 Si2 -0.4(2) . . . . ?
C31 C32 C33 C34 1.0(2) . . . . ?
C32 C33 C34 C35 -1.8(3) . . . . ?
C33 C34 C35 N2 0.6(3) . . . . ?
C35 N2 C31 C4 -178.95(14) . . . . ?
C35 N2 C31 C32 -2.3(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_rk25
_database_code_depnum_ccdc_archive 'CCDC 2502836'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Colesn4@cardiff.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 Br Cu N2 P Si2'
_chemical_formula_sum            'C21 H27 Br Cu N2 P Si2'
_chemical_formula_weight         538.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9940(3)
_cell_length_b                   18.2047(6)
_cell_length_c                   13.0124(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.1464(12)
_cell_angle_gamma                90
_cell_volume                     2361.25(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.619
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_T_max  0.6552
_exptl_absorpt_correction_T_min  0.3575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1222 before and 0.0573 after correction. The Ratio of minimum to maximum transmission is 0.7181. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            68374
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.561
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6004
_reflns_number_total             7202
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.070
_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)+(0.0251P)²+4.0803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.88056(2) 0.08836(2) 0.45833(2) 0.01623(5) Uani 1 1 d . . . . .
Cu1 Cu 1.10424(2) 0.04985(2) 0.53722(2) 0.01723(6) Uani 1 1 d . . . . .
P1 P 0.95593(5) 0.13187(3) 0.15947(4) 0.01603(10) Uani 1 1 d . . . . .
Si1 Si 1.18745(6) 0.23051(3) 0.24393(4) 0.01657(11) Uani 1 1 d . . . . .
Si2 Si 0.73187(5) 0.02250(3) 0.09481(4) 0.01479(11) Uani 1 1 d . . . . .
N1 N 1.27510(16) 0.07678(10) 0.46097(13) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.87809(16) -0.11027(10) 0.32387(13) 0.0155(3) Uani 1 1 d . . . . .
C1 C 1.10635(19) 0.13594(11) 0.23610(15) 0.0148(3) Uani 1 1 d . . . . .
C2 C 1.15515(18) 0.07417(11) 0.29095(14) 0.0131(3) Uani 1 1 d . . . . .
C3 C 1.09260(19) 0.00543(11) 0.28730(15) 0.0140(3) Uani 1 1 d . . . . .
H3 H 1.133966 -0.033078 0.327335 0.017 Uiso 1 1 calc R U . . .
C4 C 0.97320(19) -0.01050(11) 0.22869(14) 0.0142(3) Uani 1 1 d . . . . .
C5 C 0.90055(19) 0.04144(11) 0.16708(15) 0.0150(4) Uani 1 1 d . . . . .
C6 C 1.28331(18) 0.07898(11) 0.35747(15) 0.0138(3) Uani 1 1 d . . . . .
C7 C 1.40552(19) 0.08537(12) 0.31279(16) 0.0169(4) Uani 1 1 d . . . . .
H7 H 1.408127 0.085039 0.239955 0.020 Uiso 1 1 calc R U . . .
C8 C 1.5233(2) 0.09222(12) 0.37544(16) 0.0180(4) Uani 1 1 d . . . . .
H8 H 1.607425 0.096456 0.346315 0.022 Uiso 1 1 calc R U . . .
C9 C 1.51566(19) 0.09275(12) 0.48129(16) 0.0177(4) Uani 1 1 d . . . . .
H9 H 1.594025 0.098689 0.526355 0.021 Uiso 1 1 calc R U . . .
C10 C 1.3906(2) 0.08439(11) 0.51992(16) 0.0166(4) Uani 1 1 d . . . . .
H10 H 1.386305 0.084011 0.592611 0.020 Uiso 1 1 calc R U . . .
C11 C 0.92427(18) -0.08774(11) 0.23374(15) 0.0142(3) Uani 1 1 d . . . . .
C12 C 0.9264(2) -0.13377(12) 0.14812(16) 0.0180(4) Uani 1 1 d . . . . .
H12 H 0.964170 -0.117226 0.087311 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8727(2) -0.20411(12) 0.15264(17) 0.0208(4) Uani 1 1 d . . . . .
H13 H 0.872684 -0.236250 0.095118 0.025 Uiso 1 1 calc R U . . .
C14 C 0.8193(2) -0.22623(12) 0.24325(18) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.778347 -0.273091 0.248060 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8268(2) -0.17856(12) 0.32648(17) 0.0188(4) Uani 1 1 d . . . . .
H15 H 0.793787 -0.195056 0.389131 0.023 Uiso 1 1 calc R U . . .
C16 C 1.0532(2) 0.30004(13) 0.2125(2) 0.0283(5) Uani 1 1 d . . . . .
H16A H 1.012038 0.290873 0.143055 0.042 Uiso 1 1 calc R U . . .
H16B H 1.092454 0.349395 0.215546 0.042 Uiso 1 1 calc R U . . .
H16C H 0.984693 0.296334 0.262484 0.042 Uiso 1 1 calc R U . . .
C17 C 1.3176(2) 0.23896(14) 0.14814(19) 0.0263(5) Uani 1 1 d . . . . .
H17A H 1.397030 0.210321 0.171767 0.040 Uiso 1 1 calc R U . . .
H17B H 1.342681 0.290684 0.141336 0.040 Uiso 1 1 calc R U . . .
H17C H 1.281387 0.220286 0.081181 0.040 Uiso 1 1 calc R U . . .
C18 C 1.2584(2) 0.25245(13) 0.37743(17) 0.0236(4) Uani 1 1 d . . . . .
H18A H 1.192723 0.239800 0.426954 0.035 Uiso 1 1 calc R U . . .
H18B H 1.278974 0.305021 0.382406 0.035 Uiso 1 1 calc R U . . .
H18C H 1.340686 0.224022 0.392846 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6357(2) 0.11069(12) 0.08184(17) 0.0205(4) Uani 1 1 d . . . . .
H19A H 0.617952 0.128894 0.150414 0.031 Uiso 1 1 calc R U . . .
H19B H 0.550430 0.102169 0.041535 0.031 Uiso 1 1 calc R U . . .
H19C H 0.688329 0.147155 0.046775 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7556(2) -0.01295(16) -0.03738(17) 0.0282(5) Uani 1 1 d . . . . .
H20A H 0.811354 0.021480 -0.073358 0.042 Uiso 1 1 calc R U . . .
H20B H 0.668022 -0.017927 -0.075777 0.042 Uiso 1 1 calc R U . . .
H20C H 0.799810 -0.060988 -0.032339 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6272(2) -0.04227(13) 0.16647(18) 0.0212(4) Uani 1 1 d . . . . .
H21A H 0.661077 -0.092426 0.159720 0.032 Uiso 1 1 calc R U . . .
H21B H 0.533862 -0.039859 0.137808 0.032 Uiso 1 1 calc R U . . .
H21C H 0.631712 -0.028487 0.239439 0.032 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
Br1 Cu1 2.4922(3) . ?
Br1 Cu1 2.5211(4) 3_756 ?
Cu1 Cu1 2.8778(5) 3_756 ?
Cu1 N1 2.0942(17) . ?
Cu1 N2 2.1124(18) 3_756 ?
P1 C1 1.744(2) . ?
P1 C5 1.742(2) . ?
Si1 C1 1.903(2) . ?
Si1 C16 1.868(2) . ?
Si1 C17 1.872(2) . ?
Si1 C18 1.871(2) . ?
Si2 C5 1.902(2) . ?
Si2 C19 1.872(2) . ?
Si2 C20 1.868(2) . ?
Si2 C21 1.870(2) . ?
N1 C6 1.356(2) . ?
N1 C10 1.346(2) . ?
N2 C11 1.355(3) . ?
N2 C15 1.346(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.398(3) . ?
C2 C6 1.496(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 C5 1.407(3) . ?
C4 C11 1.492(3) . ?
C6 C7 1.395(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
Cu1 Br1 Cu1 70.062(11) . 3_756 ?
Br1 Cu1 Br1 109.938(11) . 3_756 ?
Br1 Cu1 Cu1 54.498(10) 3_756 3_756 ?
Br1 Cu1 Cu1 55.440(10) . 3_756 ?
N1 Cu1 Br1 118.48(5) . . ?
N1 Cu1 Br1 101.23(5) . 3_756 ?
N1 Cu1 Cu1 125.70(5) . 3_756 ?
N1 Cu1 N2 105.25(7) . 3_756 ?
N2 Cu1 Br1 102.89(5) 3_756 . ?
N2 Cu1 Br1 119.92(5) 3_756 3_756 ?
N2 Cu1 Cu1 129.06(5) 3_756 3_756 ?
C5 P1 C1 105.77(10) . . ?
C16 Si1 C1 107.76(10) . . ?
C16 Si1 C17 108.75(12) . . ?
C16 Si1 C18 106.05(12) . . ?
C17 Si1 C1 110.65(10) . . ?
C18 Si1 C1 111.98(10) . . ?
C18 Si1 C17 111.44(11) . . ?
C19 Si2 C5 108.67(9) . . ?
C20 Si2 C5 110.55(10) . . ?
C20 Si2 C19 108.16(11) . . ?
C20 Si2 C21 110.74(12) . . ?
C21 Si2 C5 112.07(9) . . ?
C21 Si2 C19 106.47(10) . . ?
C6 N1 Cu1 125.98(13) . . ?
C10 N1 Cu1 116.69(13) . . ?
C10 N1 C6 116.87(17) . . ?
C11 N2 Cu1 124.79(14) . 3_756 ?
C15 N2 Cu1 117.88(14) . 3_756 ?
C15 N2 C11 117.11(18) . . ?
P1 C1 Si1 114.53(11) . . ?
C2 C1 P1 120.75(15) . . ?
C2 C1 Si1 124.61(14) . . ?
C1 C2 C6 120.00(17) . . ?
C3 C2 C1 124.26(17) . . ?
C3 C2 C6 115.73(17) . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C4 124.44(18) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C5 123.77(19) . . ?
C3 C4 C11 116.15(17) . . ?
C5 C4 C11 120.08(17) . . ?
P1 C5 Si2 114.65(11) . . ?
C4 C5 P1 120.96(15) . . ?
C4 C5 Si2 124.23(15) . . ?
N1 C6 C2 117.53(16) . . ?
N1 C6 C7 122.29(17) . . ?
C7 C6 C2 120.18(17) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.57(19) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.64(18) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.36(18) . . ?
C10 C9 H9 120.8 . . ?
N1 C10 C9 124.20(19) . . ?
N1 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N2 C11 C4 117.18(17) . . ?
N2 C11 C12 122.37(19) . . ?
C12 C11 C4 120.45(18) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 H14 120.7 . . ?
N2 C15 C14 123.9(2) . . ?
N2 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 N1 C6 C2 10.9(3) . . . . ?
Cu1 N1 C6 C7 -169.04(15) . . . . ?
Cu1 N1 C10 C9 171.40(17) . . . . ?
Cu1 N2 C11 C4 -9.2(2) 3_756 . . . ?
Cu1 N2 C11 C12 171.07(14) 3_756 . . . ?
Cu1 N2 C15 C14 -174.76(16) 3_756 . . . ?
P1 C1 C2 C3 1.9(3) . . . . ?
P1 C1 C2 C6 -179.12(14) . . . . ?
Si1 C1 C2 C3 177.86(15) . . . . ?
Si1 C1 C2 C6 -3.2(3) . . . . ?
N1 C6 C7 C8 -2.2(3) . . . . ?
N2 C11 C12 C13 3.6(3) . . . . ?
C1 P1 C5 Si2 177.18(10) . . . . ?
C1 P1 C5 C4 1.48(19) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C6 N1 109.4(2) . . . . ?
C1 C2 C6 C7 -70.7(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C11 178.83(18) . . . . ?
C2 C6 C7 C8 177.89(19) . . . . ?
C3 C2 C6 N1 -71.6(2) . . . . ?
C3 C2 C6 C7 108.3(2) . . . . ?
C3 C4 C5 P1 -0.1(3) . . . . ?
C3 C4 C5 Si2 -175.34(15) . . . . ?
C3 C4 C11 N2 69.5(2) . . . . ?
C3 C4 C11 C12 -110.8(2) . . . . ?
C4 C11 C12 C13 -176.11(18) . . . . ?
C5 P1 C1 Si1 -178.67(10) . . . . ?
C5 P1 C1 C2 -2.35(19) . . . . ?
C5 C4 C11 N2 -110.8(2) . . . . ?
C5 C4 C11 C12 68.9(3) . . . . ?
C6 N1 C10 C9 -1.3(3) . . . . ?
C6 C2 C3 C4 -179.14(18) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 1.7(3) . . . . ?
C8 C9 C10 N1 -1.0(3) . . . . ?
C10 N1 C6 C2 -177.18(18) . . . . ?
C10 N1 C6 C7 2.9(3) . . . . ?
C11 N2 C15 C14 0.2(3) . . . . ?
C11 C4 C5 P1 -179.74(14) . . . . ?
C11 C4 C5 Si2 5.0(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 -2.7(3) . . . . ?
C13 C14 C15 N2 2.9(3) . . . . ?
C15 N2 C11 C4 176.26(17) . . . . ?
C15 N2 C11 C12 -3.5(3) . . . . ?

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

data_rok315_mje
_database_code_depnum_ccdc_archive 'CCDC 2502842'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
moritz.ernst@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H33 N2 P Si2, 2(I), 2(C2 H3 N)'
_chemical_formula_sum            'C27 H39 I2 N4 P Si2'
_chemical_formula_weight         760.57
_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'
I I -0.4742 1.8119 '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                   16.3574(6)
_cell_length_b                   12.6752(5)
_cell_length_c                   16.8576(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.159(2)
_cell_angle_gamma                90
_cell_volume                     3475.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.7435
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0932 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.8691.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 1.00 -1.00 0.0160
-3.00 -1.00 2.00 0.0270
-1.00 3.00 0.00 0.0190
-1.00 -3.00 0.00 0.0250
-1.00 0.00 0.00 0.0130
0.00 -1.00 -1.00 0.0320
0.00 4.00 1.00 0.0280
1.00 -1.00 -4.00 0.0330
1.00 -1.00 4.00 0.0440
1.00 -2.00 0.00 0.0320
4.00 2.00 -3.00 0.0400
4.00 -1.00 -1.00 0.0180
4.00 2.00 1.00 0.0160

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         2.014
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5233
_reflns_number_total             6379
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.166
_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)+21.9072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34),
 C35(H35)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C26(H26A,H26B,
 H26C), C36(H36A,H36B,H36C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C112(H11D,H11E,H11F), C102(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.13734(11) 0.23486(13) 0.62431(12) 0.0287(4) Uani 1 1 d . . . . .
Si1 Si 0.13516(12) 0.47384(14) 0.64058(13) 0.0317(5) Uani 1 1 d . . . . .
Si2 Si 0.15324(11) -0.00401(14) 0.60717(12) 0.0276(4) Uani 1 1 d . . . . .
N1 N 0.3643(3) 0.4862(4) 0.5606(3) 0.0203(11) Uani 1 1 d . . . . .
N2 N 0.3941(3) 0.0215(4) 0.6389(3) 0.0214(12) Uani 1 1 d . . . . .
C1 C 0.1968(4) 0.3486(5) 0.6238(4) 0.0230(14) Uani 1 1 d . . . . .
C2 C 0.2801(4) 0.3441(5) 0.6140(4) 0.0211(14) Uani 1 1 d . . . . .
C3 C 0.3218(4) 0.2507(5) 0.5999(4) 0.0212(14) Uani 1 1 d . . . . .
H3 H 0.378205 0.255493 0.591409 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2854(3) 0.1509(5) 0.5975(4) 0.0187(13) Uani 1 1 d . . . . .
C5 C 0.2037(4) 0.1317(5) 0.6084(4) 0.0218(14) Uani 1 1 d . . . . .
C11 C 0.1459(5) 0.5081(6) 0.7485(5) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.137609 0.444760 0.779962 0.074 Uiso 1 1 calc R U . . .
H11B H 0.104760 0.561321 0.758467 0.074 Uiso 1 1 calc R U . . .
H11C H 0.201114 0.536402 0.763973 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1675(4) 0.5841(5) 0.5781(5) 0.0386(19) Uani 1 1 d . . . . .
H12A H 0.222358 0.608501 0.599489 0.058 Uiso 1 1 calc R U . . .
H12B H 0.128254 0.642438 0.578780 0.058 Uiso 1 1 calc R U . . .
H12C H 0.169003 0.559552 0.523167 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0251(5) 0.4430(6) 0.6093(6) 0.057(3) Uani 1 1 d . . . . .
H13A H 0.019293 0.415628 0.554631 0.085 Uiso 1 1 calc R U . . .
H13B H -0.007883 0.507224 0.611649 0.085 Uiso 1 1 calc R U . . .
H13C H 0.005921 0.389766 0.645259 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3309(4) 0.4428(5) 0.6236(4) 0.0195(14) Uani 1 1 d . . . . .
C22 C 0.3453(4) 0.4913(5) 0.6974(4) 0.0257(15) Uani 1 1 d . . . . .
H22 H 0.323013 0.461522 0.742065 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3912(4) 0.5817(5) 0.7068(4) 0.0276(15) Uani 1 1 d . . . . .
H23 H 0.399953 0.615159 0.757447 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4248(4) 0.6237(5) 0.6416(4) 0.0316(17) Uani 1 1 d . . . . .
H24 H 0.457014 0.686180 0.646957 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4111(4) 0.5744(5) 0.5705(4) 0.0270(15) Uani 1 1 d . . . . .
H25 H 0.434954 0.602386 0.526057 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3530(4) 0.4369(5) 0.4818(4) 0.0298(16) Uani 1 1 d . . . . .
H26A H 0.390789 0.377108 0.480435 0.045 Uiso 1 1 calc R U . . .
H26B H 0.364388 0.488655 0.441230 0.045 Uiso 1 1 calc R U . . .
H26C H 0.296195 0.411896 0.470916 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3403(4) 0.0613(4) 0.5797(4) 0.0190(13) Uani 1 1 d . . . . .
C32 C 0.3367(4) 0.0176(5) 0.5040(4) 0.0253(15) Uani 1 1 d . . . . .
H32 H 0.299051 0.044352 0.461937 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3885(4) -0.0651(5) 0.4901(4) 0.0295(16) Uani 1 1 d . . . . .
H33 H 0.386845 -0.095254 0.438373 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4418(4) -0.1033(5) 0.5511(4) 0.0293(16) Uani 1 1 d . . . . .
H34 H 0.477275 -0.160364 0.542000 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4443(4) -0.0593(5) 0.6255(4) 0.0283(16) Uani 1 1 d . . . . .
H35 H 0.481545 -0.085952 0.667890 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3982(4) 0.0673(5) 0.7201(4) 0.0312(17) Uani 1 1 d . . . . .
H36A H 0.429677 0.133254 0.721884 0.047 Uiso 1 1 calc R U . . .
H36B H 0.425256 0.017349 0.758828 0.047 Uiso 1 1 calc R U . . .
H36C H 0.342418 0.081740 0.733426 0.047 Uiso 1 1 calc R U . . .
C41 C 0.0661(4) 0.0057(5) 0.6702(4) 0.0350(18) Uani 1 1 d . . . . .
H41A H 0.087190 0.027643 0.724251 0.053 Uiso 1 1 calc R U . . .
H41B H 0.039271 -0.063203 0.672259 0.053 Uiso 1 1 calc R U . . .
H41C H 0.026196 0.057811 0.646941 0.053 Uiso 1 1 calc R U . . .
C42 C 0.1146(5) -0.0360(6) 0.5019(5) 0.043(2) Uani 1 1 d . . . . .
H42A H 0.078835 0.021088 0.479541 0.064 Uiso 1 1 calc R U . . .
H42B H 0.083404 -0.102090 0.500383 0.064 Uiso 1 1 calc R U . . .
H42C H 0.161250 -0.043762 0.470425 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2234(4) -0.1118(5) 0.6477(5) 0.0345(17) Uani 1 1 d . . . . .
H43A H 0.261485 -0.129615 0.608696 0.052 Uiso 1 1 calc R U . . .
H43B H 0.190900 -0.174127 0.658400 0.052 Uiso 1 1 calc R U . . .
H43C H 0.254655 -0.088123 0.697402 0.052 Uiso 1 1 calc R U . . .
I1 I 0.55607(3) 0.30947(3) 0.64032(3) 0.02456(11) Uani 1 1 d . . . . .
I2 I 0.35536(3) 0.21432(3) 0.35049(3) 0.02886(12) Uani 1 1 d . . . . .
N21 N 0.1944(5) 0.5287(7) 0.3599(5) 0.074(3) Uani 1 1 d . . . . .
C111 C 0.1926(5) 0.6180(8) 0.3566(5) 0.051(2) Uani 1 1 d . . . . .
C112 C 0.1912(6) 0.7317(7) 0.3516(6) 0.071(3) Uani 1 1 d . . . . .
H11D H 0.148695 0.753791 0.309395 0.106 Uiso 1 1 calc R U . . .
H11E H 0.244891 0.757335 0.339228 0.106 Uiso 1 1 calc R U . . .
H11F H 0.178897 0.761243 0.402716 0.106 Uiso 1 1 calc R U . . .
N11 N -0.0206(5) 0.2674(6) 0.3096(7) 0.087(3) Uani 1 1 d . . . . .
C101 C 0.0454(6) 0.2720(6) 0.3404(7) 0.065(3) Uani 1 1 d . . . . .
C102 C 0.1299(5) 0.2765(7) 0.3772(6) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.165715 0.239477 0.343304 0.098 Uiso 1 1 calc R U . . .
H10B H 0.133718 0.242588 0.429716 0.098 Uiso 1 1 calc R U . . .
H10C H 0.147305 0.350260 0.383318 0.098 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
P1 C1 1.740(6) . ?
P1 C5 1.739(6) . ?
Si1 C1 1.917(6) . ?
Si1 C11 1.861(8) . ?
Si1 C12 1.861(7) . ?
Si1 C13 1.863(8) . ?
Si2 C5 1.907(6) . ?
Si2 C41 1.870(7) . ?
Si2 C42 1.863(8) . ?
Si2 C43 1.866(7) . ?
N1 C21 1.361(8) . ?
N1 C25 1.356(8) . ?
N1 C26 1.461(8) . ?
N2 C31 1.356(8) . ?
N2 C35 1.346(8) . ?
N2 C36 1.483(8) . ?
C1 C2 1.392(9) . ?
C2 C3 1.399(8) . ?
C2 C21 1.501(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(8) . ?
C4 C5 1.391(8) . ?
C4 C31 1.497(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 C22 1.385(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.349(9) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.387(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.364(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(9) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N21 C111 1.134(11) . ?
C111 C112 1.444(13) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
N11 C101 1.148(12) . ?
C101 C102 1.454(13) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 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
C5 P1 C1 105.3(3) . . ?
C11 Si1 C1 110.0(3) . . ?
C11 Si1 C12 112.0(4) . . ?
C11 Si1 C13 108.2(4) . . ?
C12 Si1 C1 110.6(3) . . ?
C12 Si1 C13 108.8(4) . . ?
C13 Si1 C1 107.0(3) . . ?
C41 Si2 C5 106.9(3) . . ?
C42 Si2 C5 108.0(3) . . ?
C42 Si2 C41 110.7(3) . . ?
C42 Si2 C43 108.8(3) . . ?
C43 Si2 C5 114.1(3) . . ?
C43 Si2 C41 108.4(3) . . ?
C21 N1 C26 121.0(5) . . ?
C25 N1 C21 120.3(5) . . ?
C25 N1 C26 118.7(5) . . ?
C31 N2 C36 119.6(5) . . ?
C35 N2 C31 121.3(5) . . ?
C35 N2 C36 119.0(5) . . ?
P1 C1 Si1 112.5(3) . . ?
C2 C1 P1 121.4(5) . . ?
C2 C1 Si1 126.1(5) . . ?
C1 C2 C3 123.8(6) . . ?
C1 C2 C21 119.4(5) . . ?
C3 C2 C21 116.7(5) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.8(5) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C31 115.5(5) . . ?
C5 C4 C3 124.6(5) . . ?
C5 C4 C31 119.9(5) . . ?
P1 C5 Si2 113.8(3) . . ?
C4 C5 P1 120.9(5) . . ?
C4 C5 Si2 125.3(5) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C21 C2 121.1(5) . . ?
N1 C21 C22 118.6(6) . . ?
C22 C21 C2 120.4(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(6) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(6) . . ?
C25 C24 H24 120.5 . . ?
N1 C25 H25 119.0 . . ?
C24 C25 N1 122.0(6) . . ?
C24 C25 H25 119.0 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C31 C4 119.5(5) . . ?
N2 C31 C32 119.2(5) . . ?
C32 C31 C4 121.3(6) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(6) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(6) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
N2 C35 C34 120.3(6) . . ?
N2 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N21 C111 C112 179.2(12) . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N11 C101 C102 178.2(12) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 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
P1 C1 C2 C3 3.5(9) . . . . ?
P1 C1 C2 C21 -172.8(4) . . . . ?
Si1 C1 C2 C3 -178.3(5) . . . . ?
Si1 C1 C2 C21 5.4(9) . . . . ?
N1 C21 C22 C23 0.8(9) . . . . ?
N2 C31 C32 C33 -0.5(9) . . . . ?
C1 P1 C5 Si2 179.5(3) . . . . ?
C1 P1 C5 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 -3.0(10) . . . . ?
C1 C2 C21 N1 -113.9(7) . . . . ?
C1 C2 C21 C22 66.6(8) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C2 C3 C4 C31 178.7(6) . . . . ?
C2 C21 C22 C23 -179.7(6) . . . . ?
C3 C2 C21 N1 69.6(7) . . . . ?
C3 C2 C21 C22 -109.9(7) . . . . ?
C3 C4 C5 P1 1.5(9) . . . . ?
C3 C4 C5 Si2 -178.8(5) . . . . ?
C3 C4 C31 N2 80.0(7) . . . . ?
C3 C4 C31 C32 -100.5(7) . . . . ?
C4 C31 C32 C33 -179.9(6) . . . . ?
C5 P1 C1 Si1 -180.0(3) . . . . ?
C5 P1 C1 C2 -1.5(6) . . . . ?
C5 C4 C31 N2 -101.5(7) . . . . ?
C5 C4 C31 C32 78.0(8) . . . . ?
C21 N1 C25 C24 -1.6(9) . . . . ?
C21 C2 C3 C4 173.4(6) . . . . ?
C21 C22 C23 C24 -1.2(10) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
C23 C24 C25 N1 1.2(10) . . . . ?
C25 N1 C21 C2 -178.9(5) . . . . ?
C25 N1 C21 C22 0.6(8) . . . . ?
C26 N1 C21 C2 -1.1(8) . . . . ?
C26 N1 C21 C22 178.4(6) . . . . ?
C26 N1 C25 C24 -179.4(6) . . . . ?
C31 N2 C35 C34 0.0(9) . . . . ?
C31 C4 C5 P1 -176.9(5) . . . . ?
C31 C4 C5 Si2 2.8(9) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C33 C34 C35 -0.3(10) . . . . ?
C33 C34 C35 N2 0.1(10) . . . . ?
C35 N2 C31 C4 179.7(5) . . . . ?
C35 N2 C31 C32 0.2(9) . . . . ?
C36 N2 C31 C4 -0.3(8) . . . . ?
C36 N2 C31 C32 -179.8(6) . . . . ?
C36 N2 C35 C34 180.0(6) . . . . ?

_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_rk27
_database_code_depnum_ccdc_archive 'CCDC 2502838'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Colesn4@cardiff.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H30 Br2 Cu2 N3 P Si2'
_chemical_formula_sum            'C23 H30 Br2 Cu2 N3 P Si2'
_chemical_formula_weight         722.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2352(7)
_cell_length_b                   18.7065(9)
_cell_length_c                   13.3799(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.583(2)
_cell_angle_gamma                90
_cell_volume                     2976.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      30.529
_cell_measurement_theta_min      2.578
_shelx_estimated_absorpt_T_max   0.381
_shelx_estimated_absorpt_T_min   0.177
_exptl_absorpt_coefficient_mu    4.264
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;'SADABS-2016/2 (Bruker,2016/2) was used for absorption 
correction. wR2(int) was 0.1336 before and 0.0638 after 
correction. The Ratio of minimum to maximum transmission 
is 0.4444. The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            91727
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_temperature      119.0
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8128
_reflns_number_total             9108
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.088
_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     305
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.025
_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)+(0.0308P)²+2.3490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.38056(2) 0.17283(2) 0.54519(2) 0.02050(4) Uani 1 1 d . . . . .
Br2 Br 0.39112(2) 0.27304(2) 0.28842(2) 0.02021(4) Uani 1 1 d . . . . .
Cu1 Cu 0.40738(2) 0.28447(2) 0.46737(2) 0.01424(5) Uani 1 1 d . . . . .
Cu2 Cu 0.77510(2) 0.32153(2) 0.84512(2) 0.01809(5) Uani 1 1 d . . . . .
P1 P 0.45591(3) 0.36856(2) 0.58161(3) 0.01054(7) Uani 1 1 d . . . . .
Si1 Si 0.68787(4) 0.36845(2) 0.53593(3) 0.01115(8) Uani 1 1 d . . . . .
Si2 Si 0.21862(4) 0.38463(2) 0.62572(4) 0.01356(8) Uani 1 1 d . . . . .
N1 N 0.81614(11) 0.42009(7) 0.80621(10) 0.0127(2) Uani 1 1 d . . . . .
N2 N 0.31301(13) 0.40224(8) 0.86524(12) 0.0185(3) Uani 1 1 d . . . . .
N3 N 0.62595(13) 0.28557(8) 0.84162(13) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.59412(12) 0.39629(8) 0.62508(11) 0.0102(3) Uani 1 1 d . . . . .
C2 C 0.62220(12) 0.43821(8) 0.71433(11) 0.0100(3) Uani 1 1 d . . . . .
C3 C 0.54638(13) 0.45571(8) 0.77413(12) 0.0116(3) Uani 1 1 d . . . . .
H3 H 0.573945 0.484518 0.833145 0.014 Uiso 1 1 calc R U . . .
C4 C 0.43400(13) 0.43474(8) 0.75499(12) 0.0113(3) Uani 1 1 d . . . . .
C5 C 0.37822(12) 0.39633(8) 0.66713(12) 0.0112(3) Uani 1 1 d . . . . .
C6 C 0.73837(12) 0.46651(8) 0.75580(11) 0.0105(3) Uani 1 1 d . . . . .
C7 C 0.76134(14) 0.53912(8) 0.74790(13) 0.0145(3) Uani 1 1 d . . . . .
H7 H 0.704109 0.570958 0.713885 0.017 Uiso 1 1 calc R U . . .
C8 C 0.86887(15) 0.56407(9) 0.79041(13) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.886312 0.613332 0.786519 0.022 Uiso 1 1 calc R U . . .
C9 C 0.95066(14) 0.51595(9) 0.83876(13) 0.0174(3) Uani 1 1 d . . . . .
H9 H 1.025580 0.531345 0.866797 0.021 Uiso 1 1 calc R U . . .
C10 C 0.92076(13) 0.44506(9) 0.84525(13) 0.0162(3) Uani 1 1 d . . . . .
H10 H 0.976817 0.412361 0.878925 0.019 Uiso 1 1 calc R U . . .
C11 C 0.37323(13) 0.45460(9) 0.83541(12) 0.0133(3) Uani 1 1 d . . . . .
C12 C 0.38035(14) 0.52369(9) 0.87602(13) 0.0166(3) Uani 1 1 d . . . . .
H12 H 0.425103 0.559088 0.853860 0.020 Uiso 1 1 calc R U . . .
C13 C 0.32057(15) 0.53942(10) 0.94944(13) 0.0210(3) Uani 1 1 d . . . . .
H13 H 0.323342 0.585920 0.978475 0.025 Uiso 1 1 calc R U . . .
C14 C 0.25694(15) 0.48616(11) 0.97952(13) 0.0224(4) Uani 1 1 d . . . . .
H14 H 0.214020 0.495689 1.028678 0.027 Uiso 1 1 calc R U . . .
C15 C 0.25665(16) 0.41898(11) 0.93713(14) 0.0223(4) Uani 1 1 d . . . . .
H15 H 0.214297 0.382462 0.959947 0.027 Uiso 1 1 calc R U . . .
C16 C 0.68709(15) 0.26885(9) 0.52447(14) 0.0179(3) Uani 1 1 d . . . . .
H16A H 0.714133 0.247621 0.592774 0.027 Uiso 1 1 calc R U . . .
H16B H 0.736393 0.254372 0.479974 0.027 Uiso 1 1 calc R U . . .
H16C H 0.610337 0.252347 0.494654 0.027 Uiso 1 1 calc R U . . .
C17 C 0.83769(14) 0.39754(10) 0.57796(14) 0.0181(3) Uani 1 1 d . . . . .
H17A H 0.840598 0.448660 0.594416 0.027 Uiso 1 1 calc R U . . .
H17B H 0.875956 0.388859 0.522461 0.027 Uiso 1 1 calc R U . . .
H17C H 0.875111 0.370378 0.639061 0.027 Uiso 1 1 calc R U . . .
C18 C 0.62574(15) 0.41013(9) 0.40858(13) 0.0188(3) Uani 1 1 d . . . . .
H18A H 0.548014 0.393732 0.383772 0.028 Uiso 1 1 calc R U . . .
H18B H 0.669855 0.396280 0.359301 0.028 Uiso 1 1 calc R U . . .
H18C H 0.626717 0.462276 0.415778 0.028 Uiso 1 1 calc R U . . .
C19 C 0.18183(15) 0.38430(10) 0.48148(14) 0.0212(3) Uani 1 1 d . . . . .
H19A H 0.215450 0.426108 0.456225 0.032 Uiso 1 1 calc R U . . .
H19B H 0.099925 0.385995 0.456238 0.032 Uiso 1 1 calc R U . . .
H19C H 0.210901 0.340613 0.456629 0.032 Uiso 1 1 calc R U . . .
C20 C 0.16527(16) 0.29975(10) 0.66989(17) 0.0257(4) Uani 1 1 d . . . . .
H20A H 0.202790 0.259041 0.646127 0.038 Uiso 1 1 calc R U . . .
H20B H 0.083961 0.296269 0.641596 0.038 Uiso 1 1 calc R U . . .
H20C H 0.181026 0.299344 0.745167 0.038 Uiso 1 1 calc R U . . .
C21 C 0.14525(14) 0.46487(9) 0.66253(14) 0.0184(3) Uani 1 1 d . . . . .
H21A H 0.145382 0.462193 0.735706 0.028 Uiso 1 1 calc R U . . .
H21B H 0.067520 0.466057 0.621584 0.028 Uiso 1 1 calc R U . . .
H21C H 0.184465 0.508327 0.649554 0.028 Uiso 1 1 calc R U . . .
C22 C 0.53803(16) 0.26374(9) 0.83706(15) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.42519(16) 0.23631(11) 0.83086(18) 0.0271(4) Uani 1 1 d . . . . .
H23A H 0.374873 0.276023 0.836825 0.041 Uiso 1 1 calc R U . . .
H23B H 0.427113 0.202243 0.886896 0.041 Uiso 1 1 calc R U . . .
H23C H 0.397678 0.212200 0.764698 0.041 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
Br1 Cu1 2.3902(3) . ?
Br1 Cu2 2.6868(3) 4_565 ?
Br2 Cu1 2.3652(3) . ?
Br2 Cu2 2.4953(3) 4_565 ?
Cu1 Cu2 2.8255(3) 4_565 ?
Cu1 P1 2.1766(4) . ?
Cu2 N1 2.0113(13) . ?
Cu2 N3 1.9350(16) . ?
P1 C1 1.7335(15) . ?
P1 C5 1.7303(15) . ?
Si1 C1 1.9111(15) . ?
Si1 C16 1.8692(17) . ?
Si1 C17 1.8677(17) . ?
Si1 C18 1.8657(17) . ?
Si2 C5 1.9130(16) . ?
Si2 C19 1.8760(19) . ?
Si2 C20 1.8649(19) . ?
Si2 C21 1.8732(17) . ?
N1 C6 1.346(2) . ?
N1 C10 1.347(2) . ?
N2 C11 1.341(2) . ?
N2 C15 1.346(2) . ?
N3 C22 1.139(2) . ?
C1 C2 1.402(2) . ?
C2 C3 1.399(2) . ?
C2 C6 1.496(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(2) . ?
C4 C5 1.410(2) . ?
C4 C11 1.491(2) . ?
C6 C7 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 1.457(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
Cu1 Br1 Cu2 67.338(8) . 4_565 ?
Cu1 Br2 Cu2 71.030(9) . 4_565 ?
Br1 Cu1 Cu2 61.344(8) . 4_565 ?
Br2 Cu1 Br1 111.993(10) . . ?
Br2 Cu1 Cu2 56.633(8) . 4_565 ?
P1 Cu1 Br1 111.608(15) . . ?
P1 Cu1 Br2 136.092(15) . . ?
P1 Cu1 Cu2 159.797(14) . 4_565 ?
Br1 Cu2 Cu1 51.319(7) 4_666 4_666 ?
Br2 Cu2 Br1 98.992(9) 4_666 4_666 ?
Br2 Cu2 Cu1 52.337(7) 4_666 4_666 ?
N1 Cu2 Br1 97.54(4) . 4_666 ?
N1 Cu2 Br2 112.13(4) . 4_666 ?
N1 Cu2 Cu1 130.48(4) . 4_666 ?
N3 Cu2 Br1 105.51(5) . 4_666 ?
N3 Cu2 Br2 110.29(5) . 4_666 ?
N3 Cu2 Cu1 100.30(5) . 4_666 ?
N3 Cu2 N1 127.14(6) . . ?
C1 P1 Cu1 122.39(5) . . ?
C5 P1 Cu1 125.43(5) . . ?
C5 P1 C1 109.42(7) . . ?
C16 Si1 C1 109.31(7) . . ?
C17 Si1 C1 115.03(7) . . ?
C17 Si1 C16 107.51(8) . . ?
C18 Si1 C1 106.29(7) . . ?
C18 Si1 C16 110.40(8) . . ?
C18 Si1 C17 108.28(8) . . ?
C19 Si2 C5 106.28(7) . . ?
C20 Si2 C5 114.52(8) . . ?
C20 Si2 C19 107.81(9) . . ?
C20 Si2 C21 111.95(9) . . ?
C21 Si2 C5 110.60(7) . . ?
C21 Si2 C19 105.02(8) . . ?
C6 N1 Cu2 122.06(10) . . ?
C6 N1 C10 117.77(14) . . ?
C10 N1 Cu2 119.32(11) . . ?
C11 N2 C15 116.90(16) . . ?
C22 N3 Cu2 178.22(18) . . ?
P1 C1 Si1 112.97(8) . . ?
C2 C1 P1 118.53(11) . . ?
C2 C1 Si1 128.40(11) . . ?
C1 C2 C6 122.35(13) . . ?
C3 C2 C1 123.73(14) . . ?
C3 C2 C6 113.89(13) . . ?
C2 C3 H3 117.0 . . ?
C4 C3 C2 125.93(14) . . ?
C4 C3 H3 117.0 . . ?
C3 C4 C5 124.05(14) . . ?
C3 C4 C11 115.75(14) . . ?
C5 C4 C11 120.19(14) . . ?
P1 C5 Si2 117.13(8) . . ?
C4 C5 P1 118.10(11) . . ?
C4 C5 Si2 124.14(11) . . ?
N1 C6 C2 117.11(13) . . ?
N1 C6 C7 122.29(14) . . ?
C7 C6 C2 120.46(14) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.03(15) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.94(15) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.59(15) . . ?
C10 C9 H9 120.7 . . ?
N1 C10 C9 123.30(16) . . ?
N1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C4 115.75(14) . . ?
N2 C11 C12 123.25(15) . . ?
C12 C11 C4 121.00(14) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.47(16) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.70(17) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.01(16) . . ?
C15 C14 H14 120.5 . . ?
N2 C15 C14 123.63(17) . . ?
N2 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 179.6(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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 P1 C1 Si1 17.96(10) . . . . ?
Cu1 P1 C1 C2 -165.50(9) . . . . ?
Cu1 P1 C5 Si2 -27.69(11) . . . . ?
Cu1 P1 C5 C4 161.05(9) . . . . ?
Cu2 N1 C6 C2 -9.74(18) . . . . ?
Cu2 N1 C6 C7 165.89(12) . . . . ?
Cu2 N1 C10 C9 -167.56(13) . . . . ?
P1 C1 C2 C3 3.8(2) . . . . ?
P1 C1 C2 C6 -178.05(11) . . . . ?
Si1 C1 C2 C3 179.76(12) . . . . ?
Si1 C1 C2 C6 -2.1(2) . . . . ?
N1 C6 C7 C8 2.2(2) . . . . ?
N2 C11 C12 C13 -1.2(3) . . . . ?
C1 P1 C5 Si2 170.88(8) . . . . ?
C1 P1 C5 C4 -0.38(14) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C6 N1 -76.56(19) . . . . ?
C1 C2 C6 C7 107.73(17) . . . . ?
C2 C3 C4 C5 -4.6(3) . . . . ?
C2 C3 C4 C11 174.53(14) . . . . ?
C2 C6 C7 C8 177.66(14) . . . . ?
C3 C2 C6 N1 101.73(16) . . . . ?
C3 C2 C6 C7 -73.98(18) . . . . ?
C3 C4 C5 P1 4.2(2) . . . . ?
C3 C4 C5 Si2 -166.37(12) . . . . ?
C3 C4 C11 N2 -132.57(16) . . . . ?
C3 C4 C11 C12 47.2(2) . . . . ?
C4 C11 C12 C13 178.97(15) . . . . ?
C5 P1 C1 Si1 -179.94(8) . . . . ?
C5 P1 C1 C2 -3.40(14) . . . . ?
C5 C4 C11 N2 46.6(2) . . . . ?
C5 C4 C11 C12 -133.58(16) . . . . ?
C6 N1 C10 C9 2.1(2) . . . . ?
C6 C2 C3 C4 -178.18(14) . . . . ?
C6 C7 C8 C9 0.6(2) . . . . ?
C7 C8 C9 C10 -1.8(3) . . . . ?
C8 C9 C10 N1 0.5(3) . . . . ?
C10 N1 C6 C2 -179.08(14) . . . . ?
C10 N1 C6 C7 -3.4(2) . . . . ?
C11 N2 C15 C14 0.8(3) . . . . ?
C11 C4 C5 P1 -174.90(11) . . . . ?
C11 C4 C5 Si2 14.5(2) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C14 C15 N2 -1.8(3) . . . . ?
C15 N2 C11 C4 -179.47(15) . . . . ?
C15 N2 C11 C12 0.7(2) . . . . ?

_olex2_submission_original_sample_id RK27
_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_rok390_mje
_database_code_depnum_ccdc_archive 'CCDC 2502843'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_refine_special_details          
;
The crystal contains a molecule of TMS2Pyr2pinin
bound to a AuX moiety, where X = Br or Cl. There
is positional disorder within one of the pyr rings.

The AuX moiety was found to contain Br and Cl in
a ratio of 0.7:0.3. The Au atoms Au1 and Au1A were 
split intotwo parts to bind to each halide independently with 
identical occupancies. Both Au1 and Au1A and Br1 and 
Cl1 were constrained to have identical thermal parameters
(EADP) due to the large overlap of the atoms. The halide exchange 
is believedto occur from heating of an intermediate bimetallic
complex.

Pyr ring consisting of carbon atoms C11-C15 and nitrogen N2 was found 
to display positional disorder. Part 1 contains carbon atoms 
C11-C15 and nitrogen N2 and part 2 contains carbon atoms C11A-C15A and
nitrogen N2A. Occupancies were allowed to refine freely in a ratio
of part 1:part 2 of 0.51(1):0.49(1). Both the 1,2 and 1,3 distances 
were restrained to be consistent (SADI; 1,2: 0.02; 1,3: 0.04). The 
positions of C11 and C11A were constrained to be identical (EXYZ). Due 
to substantial overlap of the two parts, thermal parameters were 
constrained(EADP) as follows: N2, N2A; C11,C11A; C12,C12A; C13,C13A; 
C14,C14A; C15,C15A. 
;
_audit_creation_date             2025-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 Au Br0.704 Cl0.296 N2 P Si2'
_chemical_formula_sum            'C21 H27 Au Br0.70 Cl0.30 N2 P Si2'
_chemical_formula_weight         658.36
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      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                   9.6410(4)
_cell_length_b                   11.0679(5)
_cell_length_c                   12.7090(5)
_cell_angle_alpha                100.019(2)
_cell_angle_beta                 107.6930(10)
_cell_angle_gamma                106.5960(10)
_cell_volume                     1186.57(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.500
_shelx_estimated_absorpt_T_min   0.395
_exptl_absorpt_coefficient_mu    7.598
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             637
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43810
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.586
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6384
_reflns_number_total             6657
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6657
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.099
_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)+(0.0054P)²+1.0519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0401
_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. Shared sites
{C11, C11A}
3. Restrained distances
 C4-C11 \\sim C4-C11A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 N2-C11 \\sim N2A-C11A
 with sigma of 0.02
 N2-C15 \\sim N2A-C15A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C4-C12 \\sim C4-C12A
 with sigma of 0.04
 C4-N2 \\sim C4-N2A
 with sigma of 0.04
 C12-N2 \\sim C12A-N2A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C13-C11 \\sim C13A-C11A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 N2-C14 \\sim N2A-C14A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(Cl9)
Uanis(Au1) = Uanis(Au1A)
Uanis(C11) = Uanis(C11A)
Uanis(N2A) = Uanis(N2)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C15) = Uanis(C15A)
5. Others
 Sof(Cl9)=Sof(Au1A)=1-FVAR(1)
 Sof(Au1)=Sof(Br1)=FVAR(1)
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(N2A)=Sof(C11A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=1-FVAR(2)
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(N2)=Sof(C11)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(H15)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C13(H13), C7(H7), C8(H8), C14(H14), C9(H9), C15(H15),
 C10(H10), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A)
6.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.59133(17) 0.86141(14) 0.50501(12) 0.01481(9) Uani 0.704(2) 1 d . . P A
1
P1 P 0.47097(6) 0.72258(5) 0.32802(4) 0.01478(9) Uani 1 1 d . . . . .
Si1 Si 0.74459(6) 0.85671(5) 0.25486(5) 0.01480(10) Uani 1 1 d . . . . .
Si2 Si 0.19360(6) 0.55038(5) 0.38291(5) 0.01684(10) Uani 1 1 d . . . . .
C1 C 0.5341(2) 0.74389(17) 0.21736(16) 0.0139(3) Uani 1 1 d . . . . .
C3 C 0.2990(2) 0.55459(18) 0.08386(16) 0.0139(3) Uani 1 1 d . . . . .
H3 H 0.240810 0.503664 0.005830 0.017 Uiso 1 1 calc R U . . .
N1 N 0.4954(2) 0.82619(16) 0.00597(16) 0.0200(3) Uani 1 1 d . . . . .
C5 C 0.3026(2) 0.58669(18) 0.28230(16) 0.0145(3) Uani 1 1 d . . . . .
C2 C 0.4296(2) 0.66531(17) 0.10504(16) 0.0135(3) Uani 1 1 d . . . . .
C6 C 0.4553(2) 0.69786(18) 0.00206(16) 0.0139(3) Uani 1 1 d . . . . .
C4 C 0.2460(2) 0.51180(18) 0.16664(16) 0.0136(3) Uani 1 1 d D . . . .
C12 C -0.0089(13) 0.3357(15) 0.0241(11) 0.0135(13) Uani 0.511(14) 1 d D . P B 3
H12 H -0.027531 0.393817 -0.020758 0.016 Uiso 0.511(14) 1 calc R U P B 3
C13 C -0.1123(10) 0.2087(11) -0.0076(11) 0.0186(9) Uani 0.511(14) 1 d D . P B 3
H13 H -0.205797 0.177105 -0.074053 0.022 Uiso 0.511(14) 1 calc R U P B 3
C7 C 0.4355(2) 0.60020(19) -0.09185(16) 0.0170(4) Uani 1 1 d . . . . .
H7 H 0.404856 0.510514 -0.092251 0.020 Uiso 1 1 calc R U . . .
N2 N 0.1590(7) 0.3035(8) 0.1933(5) 0.0173(14) Uani 0.511(14) 1 d D . P B 3
C11 C 0.1244(2) 0.37681(18) 0.12441(16) 0.0151(3) Uani 0.511(14) 1 d D . P B 3
C16 C 0.8691(2) 0.8310(2) 0.3875(2) 0.0260(4) Uani 1 1 d . . . . .
H16A H 0.842417 0.863214 0.452751 0.039 Uiso 1 1 calc R U . . .
H16B H 0.979321 0.879429 0.403909 0.039 Uiso 1 1 calc R U . . .
H16C H 0.850912 0.737045 0.375332 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2206(3) 0.7084(2) 0.48145(19) 0.0245(4) Uani 1 1 d . . . . .
H19A H 0.326765 0.745429 0.539952 0.037 Uiso 1 1 calc R U . . .
H19B H 0.145064 0.692268 0.519220 0.037 Uiso 1 1 calc R U . . .
H19C H 0.204110 0.770504 0.436985 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4616(3) 0.6369(2) -0.18528(18) 0.0262(4) Uani 1 1 d . . . . .
H8 H 0.451524 0.572685 -0.250188 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8200(2) 0.8013(2) 0.14356(18) 0.0207(4) Uani 1 1 d . . . . .
H18A H 0.796006 0.706186 0.127441 0.031 Uiso 1 1 calc R U . . .
H18B H 0.933348 0.847007 0.172116 0.031 Uiso 1 1 calc R U . . .
H18C H 0.770389 0.821578 0.072697 0.031 Uiso 1 1 calc R U . . .
C14 C -0.0762(18) 0.1282(11) 0.0599(10) 0.023(2) Uani 0.511(14) 1 d D . P B 3
H14 H -0.142602 0.038841 0.039199 0.028 Uiso 0.511(14) 1 calc R U P B 3
C9 C 0.5025(3) 0.7682(3) -0.1826(2) 0.0305(5) Uani 1 1 d . . . . .
H9 H 0.520454 0.795580 -0.245605 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2700(3) 0.4503(3) 0.4729(2) 0.0341(5) Uani 1 1 d . . . . .
H20A H 0.254788 0.365716 0.422812 0.051 Uiso 1 1 calc R U . . .
H20B H 0.213806 0.434964 0.524765 0.051 Uiso 1 1 calc R U . . .
H20C H 0.381564 0.497559 0.518414 0.051 Uiso 1 1 calc R U . . .
C21 C -0.0205(3) 0.4705(2) 0.2976(2) 0.0299(5) Uani 1 1 d . . . . .
H21A H -0.077377 0.472828 0.349617 0.045 Uiso 1 1 calc R U . . .
H21B H -0.044632 0.378844 0.256768 0.045 Uiso 1 1 calc R U . . .
H21C H -0.052009 0.517710 0.241652 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0579(7) 0.1801(9) 0.1576(7) 0.0186(10) Uani 0.511(14) 1 d D . P B 3
H15 H 0.080107 0.123482 0.203187 0.022 Uiso 0.511(14) 1 calc R U P B 3
C17 C 0.7650(3) 1.0324(2) 0.2821(2) 0.0251(4) Uani 1 1 d . . . . .
H17A H 0.722210 1.050497 0.208643 0.038 Uiso 1 1 calc R U . . .
H17B H 0.875683 1.088064 0.321093 0.038 Uiso 1 1 calc R U . . .
H17C H 0.707967 1.051334 0.330963 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5168(3) 0.8586(2) -0.0864(2) 0.0262(4) Uani 1 1 d . . . . .
H10 H 0.543164 0.948333 -0.085592 0.031 Uiso 1 1 calc R U . . .
Br1 Br 0.71577(15) 1.01893(10) 0.68919(11) 0.02119(15) Uani 0.704(2) 1 d . . P
A 1
Cl9 Cl 0.7256(10) 1.0022(7) 0.6902(8) 0.02119(15) Uani 0.296(2) 1 d . . P A 2
Au1A Au 0.5858(4) 0.8689(3) 0.4985(3) 0.01481(9) Uani 0.296(2) 1 d . . P A 2
C12A C 0.1447(9) 0.2734(10) 0.1731(6) 0.0135(13) Uani 0.489(14) 1 d D . P B 4
H12A H 0.234845 0.290948 0.239254 0.016 Uiso 0.489(14) 1 calc R U P B 4
C13A C 0.0345(8) 0.1488(8) 0.1248(8) 0.0186(9) Uani 0.489(14) 1 d D . P B 4
H13A H 0.046903 0.079012 0.156364 0.022 Uiso 0.489(14) 1 calc R U P B 4
N2A N 0.0012(13) 0.3543(13) 0.0293(11) 0.0173(14) Uani 0.489(14) 1 d D . P B 4
C11A C 0.1244(2) 0.37681(18) 0.12441(16) 0.0151(3) Uani 0.489(14) 1 d D . P B 4
C14A C -0.0955(18) 0.1275(12) 0.0287(11) 0.021(2) Uani 0.489(14) 1 d D . P B 4
H14A H -0.175446 0.042931 -0.006456 0.025 Uiso 0.489(14) 1 calc R U P B 4
C15A C -0.1066(11) 0.2324(11) -0.0153(12) 0.0186(10) Uani 0.489(14) 1 d D . P B
4
H15A H -0.196278 0.216727 -0.081125 0.022 Uiso 0.489(14) 1 calc R U P B 4


_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
Au1 P1 2.2270(15) . ?
Au1 Br1 2.3741(19) . ?
P1 C1 1.7199(19) . ?
P1 C5 1.7213(19) . ?
P1 Au1A 2.200(4) . ?
Si1 C1 1.9136(19) . ?
Si1 C16 1.869(2) . ?
Si1 C18 1.867(2) . ?
Si1 C17 1.856(2) . ?
Si2 C5 1.9116(19) . ?
Si2 C19 1.864(2) . ?
Si2 C20 1.863(2) . ?
Si2 C21 1.866(2) . ?
C1 C2 1.415(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.399(2) . ?
C3 C4 1.398(2) . ?
N1 C6 1.349(2) . ?
N1 C10 1.342(3) . ?
C5 C4 1.406(3) . ?
C2 C6 1.488(2) . ?
C6 C7 1.387(3) . ?
C4 C11 1.494(2) . ?
C4 C11A 1.494(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(14) . ?
C12 C11 1.397(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
N2 C11 1.327(6) . ?
N2 C15 1.333(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 H10 0.9500 . ?
Cl9 Au1A 2.355(9) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.372(10) . ?
C12A C11A 1.425(8) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.385(12) . ?
N2A C11A 1.337(10) . ?
N2A C15A 1.340(14) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.390(13) . ?
C15A H15A 0.9500 . ?

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 Au1 Br1 176.69(7) . . ?
C1 P1 Au1 122.83(8) . . ?
C1 P1 C5 111.51(9) . . ?
C1 P1 Au1A 121.33(12) . . ?
C5 P1 Au1 125.62(8) . . ?
C5 P1 Au1A 126.84(12) . . ?
C16 Si1 C1 107.32(9) . . ?
C18 Si1 C1 110.61(9) . . ?
C18 Si1 C16 103.48(10) . . ?
C17 Si1 C1 111.77(9) . . ?
C17 Si1 C16 109.59(11) . . ?
C17 Si1 C18 113.57(10) . . ?
C19 Si2 C5 109.29(9) . . ?
C19 Si2 C21 105.87(11) . . ?
C20 Si2 C5 111.25(10) . . ?
C20 Si2 C19 108.05(11) . . ?
C20 Si2 C21 112.31(13) . . ?
C21 Si2 C5 109.88(10) . . ?
P1 C1 Si1 118.51(10) . . ?
C2 C1 P1 116.54(13) . . ?
C2 C1 Si1 124.63(13) . . ?
C2 C3 H3 116.9 . . ?
C4 C3 H3 116.9 . . ?
C4 C3 C2 126.17(17) . . ?
C10 N1 C6 117.26(18) . . ?
P1 C5 Si2 120.47(10) . . ?
C4 C5 P1 116.45(13) . . ?
C4 C5 Si2 122.92(13) . . ?
C1 C2 C6 120.52(16) . . ?
C3 C2 C1 123.04(16) . . ?
C3 C2 C6 116.45(16) . . ?
N1 C6 C2 115.77(16) . . ?
N1 C6 C7 123.18(17) . . ?
C7 C6 C2 121.04(16) . . ?
C3 C4 C5 123.81(16) . . ?
C3 C4 C11 115.10(16) . . ?
C3 C4 C11A 115.10(16) . . ?
C5 C4 C11 121.08(16) . . ?
C5 C4 C11A 121.08(16) . . ?
C13 C12 H12 121.0 . . ?
C13 C12 C11 118.0(8) . . ?
C11 C12 H12 121.0 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.1(9) . . ?
C14 C13 H13 120.9 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.31(18) . . ?
C8 C7 H7 120.8 . . ?
C11 N2 C15 114.7(5) . . ?
C12 C11 C4 122.8(5) . . ?
N2 C11 C4 111.9(3) . . ?
N2 C11 C12 125.2(4) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8 120.4 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.7(8) . . ?
C15 C14 H14 120.7 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.7 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C15 C14 125.2(8) . . ?
N2 C15 H15 117.4 . . ?
C14 C15 H15 117.4 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C10 C9 123.4(2) . . ?
N1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
P1 Au1A Cl9 171.2(2) . . ?
C13A C12A H12A 119.9 . . ?
C13A C12A C11A 120.2(6) . . ?
C11A C12A H12A 119.9 . . ?
C12A C13A H13A 121.0 . . ?
C12A C13A C14A 118.1(8) . . ?
C14A C13A H13A 121.0 . . ?
C11A N2A C15A 117.5(8) . . ?
C12A C11A C4 122.8(4) . . ?
N2A C11A C4 115.5(5) . . ?
N2A C11A C12A 121.3(4) . . ?
C13A C14A H14A 120.7 . . ?
C13A C14A C15A 118.6(9) . . ?
C15A C14A H14A 120.7 . . ?
N2A C15A C14A 124.2(10) . . ?
N2A C15A H15A 117.9 . . ?
C14A C15A H15A 117.9 . . ?

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
Au1 P1 C1 Si1 19.16(15) . . . . ?
Au1 P1 C1 C2 -167.02(12) . . . . ?
Au1 P1 C5 Si2 4.51(16) . . . . ?
Au1 P1 C5 C4 -179.90(12) . . . . ?
P1 C1 C2 C3 -15.1(2) . . . . ?
P1 C1 C2 C6 165.11(14) . . . . ?
P1 C5 C4 C3 -13.0(3) . . . . ?
P1 C5 C4 C11 165.70(14) . . . . ?
P1 C5 C4 C11A 165.70(14) . . . . ?
Si1 C1 C2 C3 158.35(15) . . . . ?
Si1 C1 C2 C6 -21.5(2) . . . . ?
Si2 C5 C4 C3 162.43(15) . . . . ?
Si2 C5 C4 C11 -18.8(2) . . . . ?
Si2 C5 C4 C11A -18.8(2) . . . . ?
C1 P1 C5 Si2 -173.07(10) . . . . ?
C1 P1 C5 C4 2.52(18) . . . . ?
C1 C2 C6 N1 -43.8(2) . . . . ?
C1 C2 C6 C7 137.39(19) . . . . ?
C3 C2 C6 N1 136.39(18) . . . . ?
C3 C2 C6 C7 -42.5(3) . . . . ?
C3 C4 C11 C12 -49.4(8) . . . . ?
C3 C4 C11 N2 130.8(4) . . . . ?
C3 C4 C11A C12A 121.3(4) . . . . ?
C3 C4 C11A N2A -51.6(7) . . . . ?
N1 C6 C7 C8 1.4(3) . . . . ?
C5 P1 C1 Si1 -163.18(10) . . . . ?
C5 P1 C1 C2 10.64(18) . . . . ?
C5 C4 C11 C12 131.8(8) . . . . ?
C5 C4 C11 N2 -48.1(4) . . . . ?
C5 C4 C11A C12A -57.5(4) . . . . ?
C5 C4 C11A N2A 129.5(7) . . . . ?
C2 C3 C4 C5 10.8(3) . . . . ?
C2 C3 C4 C11 -167.99(17) . . . . ?
C2 C3 C4 C11A -167.99(17) . . . . ?
C2 C6 C7 C8 -179.82(18) . . . . ?
C6 N1 C10 C9 -1.2(3) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C4 C3 C2 C1 5.3(3) . . . . ?
C4 C3 C2 C6 -174.85(17) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C13 C12 C11 C4 179.1(8) . . . . ?
C13 C12 C11 N2 -1.1(14) . . . . ?
C13 C14 C15 N2 -1(2) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C11 C12 C13 C14 -1.6(18) . . . . ?
C11 N2 C15 C14 -1.9(12) . . . . ?
C8 C9 C10 N1 1.1(4) . . . . ?
C15 N2 C11 C4 -177.4(4) . . . . ?
C15 N2 C11 C12 2.8(7) . . . . ?
C10 N1 C6 C2 -178.90(17) . . . . ?
C10 N1 C6 C7 -0.1(3) . . . . ?
Au1A P1 C1 Si1 22.88(17) . . . . ?
Au1A P1 C1 C2 -163.29(16) . . . . ?
Au1A P1 C5 Si2 0.46(19) . . . . ?
Au1A P1 C5 C4 176.05(15) . . . . ?
C12A C13A C14A C15A 1.2(19) . . . . ?
C13A C12A C11A C4 -174.7(4) . . . . ?
C13A C12A C11A N2A -2.1(7) . . . . ?
C13A C14A C15A N2A 0(2) . . . . ?
C11A C12A C13A C14A -0.2(12) . . . . ?
C11A N2A C15A C14A -2(2) . . . . ?
C15A N2A C11A C4 176.4(9) . . . . ?
C15A N2A C11A C12A 3.3(13) . . . . ?

loop_
_audit_author_email
colesn4@cardiff.ac.uk
moritz.ernst@fu-berlin.de
_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_rok477_mje
_database_code_depnum_ccdc_archive 'CCDC 2502846'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
moritz.ernst@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H32 N2 P Si2, F6 P, C2 H3 N'
_chemical_formula_sum            'C25 H35 F6 N3 P2 Si2'
_chemical_formula_weight         609.68
_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'
F F 0.0171 0.0103 '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      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                   6.5266(3)
_cell_length_b                   12.3570(5)
_cell_length_c                   19.5307(8)
_cell_angle_alpha                90.607(2)
_cell_angle_beta                 95.550(2)
_cell_angle_gamma                102.463(2)
_cell_volume                     1530.01(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1190 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.8305.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 1.00 1.00 0.1000
-2.00 2.00 3.00 0.1010
-1.00 2.00 3.00 0.0910
-1.00 0.00 3.00 0.0620
0.00 2.00 -1.00 0.0660
0.00 2.00 -3.00 0.0560
0.00 0.00 -1.00 0.0490
0.00 0.00 1.00 0.0310
0.00 -1.00 -2.00 0.0330
0.00 -3.00 -2.00 0.0310
0.00 3.00 2.00 0.0640
0.00 -1.00 2.00 0.0290
3.00 -1.00 -1.00 0.1000

_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29371
_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         25.707
_diffrn_reflns_theta_min         2.649
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4978
_reflns_number_total             5792
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.051
_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)+(0.0275P)²+1.6823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34),
 C35(H35)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C27(H27A,H27B,
 H27C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C102(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.57749(10) 0.36989(5) 0.88807(3) 0.03170(15) Uani 1 1 d . . . . .
Si1 Si 0.90140(10) 0.53406(5) 0.81571(3) 0.03002(15) Uani 1 1 d . . . . .
Si2 Si 0.25816(10) 0.18739(5) 0.94904(3) 0.03267(16) Uani 1 1 d . . . . .
N1 N 0.7420(3) 0.35433(15) 0.64233(9) 0.0277(4) Uani 1 1 d . . . . .
N2 N -0.0649(3) 0.13638(16) 0.81669(11) 0.0345(5) Uani 1 1 d . . . . .
C1 C 0.6605(3) 0.41401(18) 0.80860(11) 0.0278(5) Uani 1 1 d . . . . .
C2 C 0.5588(3) 0.35981(18) 0.74750(11) 0.0266(5) Uani 1 1 d . . . . .
C3 C 0.3883(3) 0.26896(18) 0.74419(12) 0.0273(5) Uani 1 1 d . . . . .
H3 H 0.331905 0.237398 0.699982 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2942(3) 0.22086(17) 0.80136(12) 0.0274(5) Uani 1 1 d . . . . .
C5 C 0.3643(3) 0.25851(18) 0.86921(12) 0.0286(5) Uani 1 1 d . . . . .
C11 C 1.0963(4) 0.5104(2) 0.75687(14) 0.0414(6) Uani 1 1 d . . . . .
H11A H 1.230351 0.563633 0.768702 0.062 Uiso 1 1 calc R U . . .
H11B H 1.042853 0.520412 0.709246 0.062 Uiso 1 1 calc R U . . .
H11C H 1.118393 0.434800 0.761673 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8188(5) 0.6671(2) 0.79917(16) 0.0479(7) Uani 1 1 d . . . . .
H12A H 0.705752 0.673075 0.827592 0.072 Uiso 1 1 calc R U . . .
H12B H 0.767748 0.669151 0.750447 0.072 Uiso 1 1 calc R U . . .
H12C H 0.939522 0.729104 0.810765 0.072 Uiso 1 1 calc R U . . .
C13 C 1.0361(5) 0.5391(2) 0.90423(14) 0.0558(8) Uani 1 1 d . . . . .
H13A H 1.083369 0.469873 0.912524 0.084 Uiso 1 1 calc R U . . .
H13B H 0.937796 0.548363 0.937606 0.084 Uiso 1 1 calc R U . . .
H13C H 1.158170 0.601708 0.909303 0.084 Uiso 1 1 calc R U . . .
C21 C 0.6239(3) 0.40561(18) 0.67988(11) 0.0260(5) Uani 1 1 d . . . . .
C22 C 0.5644(3) 0.49934(18) 0.65442(12) 0.0300(5) Uani 1 1 d . . . . .
H22 H 0.479630 0.535424 0.679646 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6271(4) 0.54108(19) 0.59266(12) 0.0322(5) Uani 1 1 d . . . . .
H23 H 0.589188 0.606770 0.576037 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7457(4) 0.48642(19) 0.55516(12) 0.0323(5) Uani 1 1 d . . . . .
H24 H 0.788165 0.513314 0.512195 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8006(3) 0.39322(19) 0.58095(12) 0.0308(5) Uani 1 1 d . . . . .
H25 H 0.881222 0.354966 0.555415 0.037 Uiso 1 1 calc R U . . .
C26 C 0.8194(4) 0.25527(19) 0.66732(12) 0.0339(5) Uani 1 1 d . . . . .
H26A H 0.806819 0.248925 0.717298 0.041 Uiso 1 1 calc R U . . .
H26B H 0.970421 0.265110 0.660262 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6968(4) 0.1501(2) 0.63030(14) 0.0426(6) Uani 1 1 d . . . . .
H27A H 0.704419 0.157163 0.580630 0.064 Uiso 1 1 calc R U . . .
H27B H 0.549180 0.137060 0.640073 0.064 Uiso 1 1 calc R U . . .
H27C H 0.757231 0.087553 0.646127 0.064 Uiso 1 1 calc R U . . .
C31 C 0.1072(3) 0.12620(18) 0.78675(12) 0.0293(5) Uani 1 1 d . . . . .
C32 C 0.1134(4) 0.03434(19) 0.74637(13) 0.0346(5) Uani 1 1 d . . . . .
H32 H 0.237253 0.030432 0.725491 0.042 Uiso 1 1 calc R U . . .
C33 C -0.0635(4) -0.0519(2) 0.73677(14) 0.0420(6) Uani 1 1 d . . . . .
H33 H -0.062535 -0.115975 0.709587 0.050 Uiso 1 1 calc R U . . .
C34 C -0.2408(4) -0.0425(2) 0.76760(14) 0.0439(6) Uani 1 1 d . . . . .
H34 H -0.364355 -0.100146 0.762200 0.053 Uiso 1 1 calc R U . . .
C35 C -0.2348(4) 0.0520(2) 0.80632(14) 0.0409(6) Uani 1 1 d . . . . .
H35 H -0.357982 0.058064 0.826954 0.049 Uiso 1 1 calc R U . . .
C41 C 0.4568(4) 0.2354(3) 1.02457(13) 0.0513(7) Uani 1 1 d . . . . .
H41A H 0.470870 0.315147 1.033032 0.077 Uiso 1 1 calc R U . . .
H41B H 0.593330 0.221065 1.015010 0.077 Uiso 1 1 calc R U . . .
H41C H 0.410382 0.195319 1.065298 0.077 Uiso 1 1 calc R U . . .
C42 C 0.2323(4) 0.0348(2) 0.93854(14) 0.0444(6) Uani 1 1 d . . . . .
H42A H 0.210471 0.000074 0.982913 0.067 Uiso 1 1 calc R U . . .
H42B H 0.361200 0.019954 0.922212 0.067 Uiso 1 1 calc R U . . .
H42C H 0.111545 0.004032 0.904981 0.067 Uiso 1 1 calc R U . . .
C43 C 0.0100(4) 0.2240(2) 0.97114(15) 0.0448(6) Uani 1 1 d . . . . .
H43A H -0.108346 0.184799 0.939143 0.067 Uiso 1 1 calc R U . . .
H43B H 0.022381 0.304169 0.967639 0.067 Uiso 1 1 calc R U . . .
H43C H -0.014780 0.202331 1.018265 0.067 Uiso 1 1 calc R U . . .
P11 P 0.74287(10) 0.22585(5) 0.38081(3) 0.03501(16) Uani 1 1 d . . . . .
F1 F 0.7408(3) 0.21213(15) 0.46188(8) 0.0635(5) Uani 1 1 d . . . . .
F2 F 0.7866(3) 0.35745(13) 0.39234(10) 0.0583(4) Uani 1 1 d . . . . .
F3 F 0.7458(3) 0.23657(16) 0.30018(8) 0.0636(5) Uani 1 1 d . . . . .
F4 F 0.6982(3) 0.09445(12) 0.37128(9) 0.0600(5) Uani 1 1 d . . . . .
F5 F 0.9903(2) 0.23322(15) 0.38803(9) 0.0590(5) Uani 1 1 d . . . . .
F6 F 0.4958(2) 0.22031(15) 0.37329(10) 0.0630(5) Uani 1 1 d . . . . .
N11 N 0.2340(4) 0.2672(3) 0.56039(14) 0.0619(7) Uani 1 1 d . . . . .
C101 C 0.2385(4) 0.1898(3) 0.52917(15) 0.0474(7) Uani 1 1 d . . . . .
C102 C 0.2466(5) 0.0902(2) 0.48985(17) 0.0566(8) Uani 1 1 d . . . . .
H10A H 0.130574 0.075524 0.452877 0.085 Uiso 1 1 calc R U . . .
H10B H 0.233349 0.027122 0.520308 0.085 Uiso 1 1 calc R U . . .
H10C H 0.381474 0.101133 0.469918 0.085 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
P1 C1 1.747(2) . ?
P1 C5 1.741(2) . ?
Si1 C1 1.908(2) . ?
Si1 C11 1.860(3) . ?
Si1 C12 1.859(3) . ?
Si1 C13 1.856(3) . ?
Si2 C5 1.913(2) . ?
Si2 C41 1.868(3) . ?
Si2 C42 1.864(3) . ?
Si2 C43 1.861(3) . ?
N1 C21 1.358(3) . ?
N1 C25 1.355(3) . ?
N1 C26 1.491(3) . ?
N2 C31 1.344(3) . ?
N2 C35 1.346(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.396(3) . ?
C2 C21 1.505(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(3) . ?
C4 C5 1.400(3) . ?
C4 C31 1.500(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.507(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(4) . ?
C35 H35 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
P11 F1 1.5953(17) . ?
P11 F2 1.5988(16) . ?
P11 F3 1.5832(17) . ?
P11 F4 1.5921(16) . ?
P11 F5 1.5899(17) . ?
P11 F6 1.5914(17) . ?
N11 C101 1.136(4) . ?
C101 C102 1.456(4) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 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
C5 P1 C1 105.60(11) . . ?
C11 Si1 C1 111.06(11) . . ?
C12 Si1 C1 110.13(12) . . ?
C12 Si1 C11 111.73(13) . . ?
C13 Si1 C1 108.27(11) . . ?
C13 Si1 C11 106.10(14) . . ?
C13 Si1 C12 109.41(14) . . ?
C41 Si2 C5 108.31(11) . . ?
C42 Si2 C5 109.36(11) . . ?
C42 Si2 C41 106.89(14) . . ?
C43 Si2 C5 113.64(11) . . ?
C43 Si2 C41 105.81(14) . . ?
C43 Si2 C42 112.48(13) . . ?
C21 N1 C26 122.01(19) . . ?
C25 N1 C21 121.23(19) . . ?
C25 N1 C26 116.73(18) . . ?
C31 N2 C35 117.0(2) . . ?
P1 C1 Si1 113.69(12) . . ?
C2 C1 P1 120.60(17) . . ?
C2 C1 Si1 125.65(16) . . ?
C1 C2 C21 119.00(19) . . ?
C3 C2 C1 124.3(2) . . ?
C3 C2 C21 116.54(19) . . ?
C2 C3 H3 117.6 . . ?
C2 C3 C4 124.8(2) . . ?
C4 C3 H3 117.6 . . ?
C3 C4 C31 116.6(2) . . ?
C5 C4 C3 123.2(2) . . ?
C5 C4 C31 120.20(19) . . ?
P1 C5 Si2 113.61(12) . . ?
C4 C5 P1 121.52(17) . . ?
C4 C5 Si2 124.62(17) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C21 C2 120.11(19) . . ?
N1 C21 C22 118.6(2) . . ?
C22 C21 C2 121.26(19) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(2) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.9(2) . . ?
C25 C24 H24 120.6 . . ?
N1 C25 C24 121.2(2) . . ?
N1 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
N1 C26 H26A 109.3 . . ?
N1 C26 H26B 109.3 . . ?
N1 C26 C27 111.81(19) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C31 C4 115.0(2) . . ?
N2 C31 C32 122.7(2) . . ?
C32 C31 C4 122.3(2) . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.5(2) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 H34 120.7 . . ?
N2 C35 C34 123.9(2) . . ?
N2 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F1 P11 F2 89.50(10) . . ?
F3 P11 F1 178.65(11) . . ?
F3 P11 F2 91.78(10) . . ?
F3 P11 F4 89.63(10) . . ?
F3 P11 F5 89.53(10) . . ?
F3 P11 F6 90.19(10) . . ?
F4 P11 F1 89.09(10) . . ?
F4 P11 F2 178.57(10) . . ?
F5 P11 F1 90.07(10) . . ?
F5 P11 F2 89.39(9) . . ?
F5 P11 F4 90.86(10) . . ?
F5 P11 F6 179.17(11) . . ?
F6 P11 F1 90.24(10) . . ?
F6 P11 F2 89.83(9) . . ?
F6 P11 F4 89.92(10) . . ?
N11 C101 C102 179.2(3) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 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
P1 C1 C2 C3 -0.1(3) . . . . ?
P1 C1 C2 C21 175.32(15) . . . . ?
Si1 C1 C2 C3 177.05(16) . . . . ?
Si1 C1 C2 C21 -7.6(3) . . . . ?
N1 C21 C22 C23 -1.1(3) . . . . ?
N2 C31 C32 C33 -0.9(4) . . . . ?
C1 P1 C5 Si2 175.28(11) . . . . ?
C1 P1 C5 C4 0.7(2) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C21 N1 105.2(2) . . . . ?
C1 C2 C21 C22 -75.3(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C31 177.8(2) . . . . ?
C2 C21 C22 C23 179.3(2) . . . . ?
C3 C2 C21 N1 -79.1(3) . . . . ?
C3 C2 C21 C22 100.4(2) . . . . ?
C3 C4 C5 P1 0.0(3) . . . . ?
C3 C4 C5 Si2 -173.95(16) . . . . ?
C3 C4 C31 N2 -128.1(2) . . . . ?
C3 C4 C31 C32 53.0(3) . . . . ?
C4 C31 C32 C33 177.9(2) . . . . ?
C5 P1 C1 Si1 -178.13(11) . . . . ?
C5 P1 C1 C2 -0.7(2) . . . . ?
C5 C4 C31 N2 50.7(3) . . . . ?
C5 C4 C31 C32 -128.2(2) . . . . ?
C21 N1 C25 C24 1.0(3) . . . . ?
C21 N1 C26 C27 105.2(2) . . . . ?
C21 C2 C3 C4 -174.49(19) . . . . ?
C21 C22 C23 C24 1.8(3) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C23 C24 C25 N1 -0.4(3) . . . . ?
C25 N1 C21 C2 179.2(2) . . . . ?
C25 N1 C21 C22 -0.3(3) . . . . ?
C25 N1 C26 C27 -76.7(3) . . . . ?
C26 N1 C21 C2 -2.8(3) . . . . ?
C26 N1 C21 C22 177.7(2) . . . . ?
C26 N1 C25 C24 -177.0(2) . . . . ?
C31 N2 C35 C34 0.3(4) . . . . ?
C31 C4 C5 P1 -178.72(16) . . . . ?
C31 C4 C5 Si2 7.4(3) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C33 C34 C35 N2 -0.6(4) . . . . ?
C35 N2 C31 C4 -178.4(2) . . . . ?
C35 N2 C31 C32 0.5(3) . . . . ?

_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_rok024
_database_code_depnum_ccdc_archive 'CCDC 2502840'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
moritz.ernst@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H37 N2 P Si2, 2(F6 P)'
_chemical_formula_sum            'C25 H37 F12 N2 P3 Si2'
_chemical_formula_weight         742.65
_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'
F F 0.0171 0.0103 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0384(6)
_cell_length_b                   9.1095(5)
_cell_length_c                   28.3352(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.279(2)
_cell_angle_gamma                90
_cell_volume                     3288.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1071 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.9433.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            104946
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_min         1.896
_diffrn_ambient_temperature      150.00
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9131
_reflns_number_total             10050
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         10050
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.066
_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)+(0.0372P)²+2.2569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P11-F1 \\sim P11-F1A
 with sigma of 0.02
 P11-F2 \\sim P11-F2A
 with sigma of 0.02
 P11-F3 \\sim P11-F3A
 with sigma of 0.02
 P11-F4 \\sim P11-F4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F4A) = Uanis(F3A) = Uanis(F1A) = Uanis(F2A)
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C36(H36A,H36B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34),
 C35(H35)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C27(H27A,H27B,
 H27C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.35439(3) 0.25221(4) 0.45876(2) 0.02244(7) Uani 1 1 d . . . . .
Si1 Si 0.57759(3) 0.25584(4) 0.44547(2) 0.02077(8) Uani 1 1 d . . . . .
Si2 Si 0.12865(3) 0.24305(4) 0.46768(2) 0.02300(8) Uani 1 1 d . . . . .
N1 N 0.49289(9) 0.42545(13) 0.31987(4) 0.0228(2) Uani 1 1 d . . . . .
N2 N 0.03617(8) 0.41390(13) 0.34523(4) 0.0216(2) Uani 1 1 d . . . . .
C1 C 0.43757(9) 0.32720(13) 0.42447(4) 0.0180(2) Uani 1 1 d . . . . .
C2 C 0.39862(9) 0.42480(13) 0.38687(4) 0.0174(2) Uani 1 1 d . . . . .
C3 C 0.29418(9) 0.47083(14) 0.37407(4) 0.0185(2) Uani 1 1 d . . . . .
H3 H 0.275982 0.539870 0.348533 0.022 Uiso 1 1 calc R U . . .
C4 C 0.21481(9) 0.42183(13) 0.39644(4) 0.0172(2) Uani 1 1 d . . . . .
C5 C 0.22995(9) 0.32312(14) 0.43517(4) 0.0191(2) Uani 1 1 d . . . . .
C11 C 0.67667(11) 0.34585(19) 0.41645(6) 0.0344(3) Uani 1 1 d . . . . .
H11A H 0.660622 0.324130 0.381785 0.052 Uiso 1 1 calc R U . . .
H11B H 0.746749 0.308520 0.431018 0.052 Uiso 1 1 calc R U . . .
H11C H 0.674780 0.452261 0.421281 0.052 Uiso 1 1 calc R U . . .
C12 C 0.57337(13) 0.05490(17) 0.43351(6) 0.0324(3) Uani 1 1 d . . . . .
H12A H 0.531103 0.006641 0.453757 0.049 Uiso 1 1 calc R U . . .
H12B H 0.644851 0.015204 0.441085 0.049 Uiso 1 1 calc R U . . .
H12C H 0.541931 0.037008 0.399401 0.049 Uiso 1 1 calc R U . . .
C13 C 0.61644(14) 0.2904(2) 0.51180(6) 0.0399(4) Uani 1 1 d . . . . .
H13A H 0.614890 0.396193 0.517935 0.060 Uiso 1 1 calc R U . . .
H13B H 0.687539 0.252907 0.524112 0.060 Uiso 1 1 calc R U . . .
H13C H 0.567291 0.240355 0.528169 0.060 Uiso 1 1 calc R U . . .
C21 C 0.46961(9) 0.49616(14) 0.35853(4) 0.0188(2) Uani 1 1 d . . . . .
C22 C 0.50931(11) 0.63480(15) 0.37029(5) 0.0256(3) Uani 1 1 d . . . . .
H22 H 0.490768 0.686253 0.396425 0.031 Uiso 1 1 calc R U . . .
C23 C 0.57619(11) 0.69989(17) 0.34427(6) 0.0308(3) Uani 1 1 d . . . . .
H23 H 0.603660 0.795393 0.352321 0.037 Uiso 1 1 calc R U . . .
C24 C 0.60185(11) 0.62291(19) 0.30650(6) 0.0319(3) Uani 1 1 d . . . . .
H24 H 0.649204 0.663660 0.288791 0.038 Uiso 1 1 calc R U . . .
C25 C 0.55859(12) 0.48723(19) 0.29468(5) 0.0305(3) Uani 1 1 d . . . . .
H25 H 0.575224 0.435535 0.268168 0.037 Uiso 1 1 calc R U . . .
C26 C 0.44336(13) 0.27840(17) 0.30566(5) 0.0308(3) Uani 1 1 d . . . . .
H26A H 0.366176 0.288926 0.300326 0.037 Uiso 1 1 calc R U . . .
H26B H 0.465714 0.209309 0.332880 0.037 Uiso 1 1 calc R U . . .
C27 C 0.47003(13) 0.21269(19) 0.26105(5) 0.0334(3) Uani 1 1 d . . . . .
H27A H 0.450516 0.281525 0.234051 0.050 Uiso 1 1 calc R U . . .
H27B H 0.431346 0.120602 0.253128 0.050 Uiso 1 1 calc R U . . .
H27C H 0.545597 0.193161 0.266918 0.050 Uiso 1 1 calc R U . . .
C31 C 0.10998(9) 0.48998(14) 0.37672(4) 0.0188(2) Uani 1 1 d . . . . .
C32 C 0.08840(10) 0.63256(15) 0.38837(5) 0.0242(2) Uani 1 1 d . . . . .
H32 H 0.140326 0.688025 0.409602 0.029 Uiso 1 1 calc R U . . .
C33 C -0.00840(11) 0.69496(17) 0.36928(6) 0.0291(3) Uani 1 1 d . . . . .
H33 H -0.023063 0.793043 0.377128 0.035 Uiso 1 1 calc R U . . .
C34 C -0.08345(11) 0.61259(19) 0.33863(6) 0.0318(3) Uani 1 1 d . . . . .
H34 H -0.150939 0.652587 0.325868 0.038 Uiso 1 1 calc R U . . .
C35 C -0.05946(11) 0.47295(18) 0.32690(5) 0.0292(3) Uani 1 1 d . . . . .
H35 H -0.110578 0.416480 0.305582 0.035 Uiso 1 1 calc R U . . .
C36 C 0.06052(11) 0.26863(15) 0.32590(5) 0.0253(3) Uani 1 1 d . . . . .
H36A H -0.002737 0.205536 0.320240 0.030 Uiso 1 1 calc R U . . .
H36B H 0.116503 0.219015 0.349622 0.030 Uiso 1 1 calc R U . . .
C37 C 0.09625(13) 0.29163(18) 0.27897(5) 0.0321(3) Uani 1 1 d . . . . .
H37A H 0.040277 0.339858 0.255533 0.048 Uiso 1 1 calc R U . . .
H37B H 0.112402 0.196455 0.266159 0.048 Uiso 1 1 calc R U . . .
H37C H 0.159185 0.353480 0.284841 0.048 Uiso 1 1 calc R U . . .
C41 C 0.11636(18) 0.0441(2) 0.45209(8) 0.0499(5) Uani 1 1 d . . . . .
H41A H 0.088734 0.033047 0.417307 0.075 Uiso 1 1 calc R U . . .
H41B H 0.068376 -0.002662 0.469851 0.075 Uiso 1 1 calc R U . . .
H41C H 0.185511 -0.002544 0.460917 0.075 Uiso 1 1 calc R U . . .
C42 C 0.18003(14) 0.2662(2) 0.53376(6) 0.0388(4) Uani 1 1 d . . . . .
H42A H 0.252343 0.229840 0.542367 0.058 Uiso 1 1 calc R U . . .
H42B H 0.136133 0.210592 0.551523 0.058 Uiso 1 1 calc R U . . .
H42C H 0.178678 0.370454 0.542175 0.058 Uiso 1 1 calc R U . . .
C43 C -0.00327(12) 0.3312(2) 0.45249(6) 0.0390(4) Uani 1 1 d . . . . .
H43A H 0.004698 0.438098 0.454648 0.058 Uiso 1 1 calc R U . . .
H43B H -0.045383 0.297875 0.475252 0.058 Uiso 1 1 calc R U . . .
H43C H -0.038487 0.303919 0.419567 0.058 Uiso 1 1 calc R U . . .
P11 P 0.72183(3) 0.53229(4) 0.17948(2) 0.02377(8) Uani 1 1 d D . . . .
F5 F 0.82979(8) 0.57393(15) 0.16577(5) 0.0510(3) Uani 1 1 d . . . . .
F6 F 0.61272(8) 0.48874(13) 0.19316(4) 0.0453(3) Uani 1 1 d . . . . .
F1 F 0.71380(11) 0.39435(19) 0.14513(7) 0.0646(6) Uani 0.867(3) 1 d D . P A 1
F2 F 0.65806(13) 0.6279(3) 0.13708(8) 0.0883(9) Uani 0.867(3) 1 d D . P A 1
F3 F 0.72970(16) 0.6679(2) 0.21497(9) 0.0858(8) Uani 0.867(3) 1 d D . P A 1
F4 F 0.78506(14) 0.4369(2) 0.22239(6) 0.0788(7) Uani 0.867(3) 1 d D . P A 1
F1A F 0.6721(7) 0.5128(13) 0.1236(3) 0.0527(18) Uani 0.133(3) 1 d D . P A 2
F2A F 0.7004(7) 0.6990(11) 0.1739(4) 0.0527(18) Uani 0.133(3) 1 d D . P A 2
F3A F 0.7648(7) 0.5554(13) 0.2341(3) 0.0527(18) Uani 0.133(3) 1 d D . P A 2
F4A F 0.7404(7) 0.3659(10) 0.1830(4) 0.0527(18) Uani 0.133(3) 1 d D . P A 2
P21 P 0.27119(3) 0.92945(4) 0.32973(2) 0.02541(8) Uani 1 1 d . . . . .
F11 F 0.39236(8) 0.93200(12) 0.32707(4) 0.0399(2) Uani 1 1 d . . . . .
F12 F 0.24006(8) 0.99096(11) 0.27571(3) 0.0383(2) Uani 1 1 d . . . . .
F13 F 0.14941(8) 0.92925(12) 0.33240(4) 0.0406(2) Uani 1 1 d . . . . .
F14 F 0.30134(10) 0.86574(14) 0.38334(4) 0.0503(3) Uani 1 1 d . . . . .
F15 F 0.26080(9) 0.76570(10) 0.30866(4) 0.0414(2) Uani 1 1 d . . . . .
F16 F 0.28111(8) 1.09378(11) 0.35017(4) 0.0386(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.7423(12) . ?
P1 C5 1.7421(13) . ?
Si1 C1 1.9098(12) . ?
Si1 C11 1.8627(16) . ?
Si1 C12 1.8602(16) . ?
Si1 C13 1.8661(16) . ?
Si2 C5 1.9085(12) . ?
Si2 C41 1.8638(18) . ?
Si2 C42 1.8616(17) . ?
Si2 C43 1.8637(16) . ?
N1 C21 1.3598(17) . ?
N1 C25 1.3490(17) . ?
N1 C26 1.5043(19) . ?
N2 C31 1.3555(16) . ?
N2 C35 1.3559(17) . ?
N2 C36 1.4920(18) . ?
C1 C2 1.3977(17) . ?
C2 C3 1.3970(16) . ?
C2 C21 1.4967(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3966(16) . ?
C4 C5 1.4001(16) . ?
C4 C31 1.4969(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 C22 1.3786(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.3889(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(2) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.505(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.3837(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.3850(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(2) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.514(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
P11 F5 1.5840(10) . ?
P11 F6 1.6018(10) . ?
P11 F1 1.5793(13) . ?
P11 F2 1.5710(15) . ?
P11 F3 1.5820(15) . ?
P11 F4 1.5769(15) . ?
P11 F1A 1.588(9) . ?
P11 F2A 1.546(10) . ?
P11 F3A 1.545(9) . ?
P11 F4A 1.535(9) . ?
P21 F11 1.5978(10) . ?
P21 F12 1.5994(10) . ?
P21 F13 1.6056(10) . ?
P21 F14 1.5953(11) . ?
P21 F15 1.6017(10) . ?
P21 F16 1.6004(10) . ?

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
C5 P1 C1 106.26(6) . . ?
C11 Si1 C1 114.79(6) . . ?
C11 Si1 C13 107.76(9) . . ?
C12 Si1 C1 106.79(7) . . ?
C12 Si1 C11 110.43(8) . . ?
C12 Si1 C13 109.92(8) . . ?
C13 Si1 C1 107.04(7) . . ?
C41 Si2 C5 106.89(7) . . ?
C42 Si2 C5 107.71(7) . . ?
C42 Si2 C41 110.06(10) . . ?
C42 Si2 C43 107.49(8) . . ?
C43 Si2 C5 115.04(7) . . ?
C43 Si2 C41 109.60(10) . . ?
C21 N1 C26 118.73(11) . . ?
C25 N1 C21 120.28(12) . . ?
C25 N1 C26 120.98(12) . . ?
C31 N2 C35 121.04(12) . . ?
C31 N2 C36 121.23(11) . . ?
C35 N2 C36 117.48(12) . . ?
P1 C1 Si1 111.10(6) . . ?
C2 C1 P1 120.41(9) . . ?
C2 C1 Si1 128.49(9) . . ?
C1 C2 C21 121.29(10) . . ?
C3 C2 C1 124.40(11) . . ?
C3 C2 C21 114.22(11) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 C2 124.18(11) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C5 124.50(11) . . ?
C3 C4 C31 113.83(10) . . ?
C5 C4 C31 121.62(10) . . ?
P1 C5 Si2 110.90(7) . . ?
C4 C5 P1 120.23(9) . . ?
C4 C5 Si2 128.84(9) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C21 C2 119.73(11) . . ?
N1 C21 C22 119.48(11) . . ?
C22 C21 C2 120.76(11) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.57(13) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.58(14) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.55(13) . . ?
C25 C24 H24 120.2 . . ?
N1 C25 C24 121.45(14) . . ?
N1 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
N1 C26 H26A 108.6 . . ?
N1 C26 H26B 108.6 . . ?
N1 C26 C27 114.59(13) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C31 C4 119.85(11) . . ?
N2 C31 C32 119.01(11) . . ?
C32 C31 C4 121.07(11) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.45(13) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.13(14) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.29(13) . . ?
C35 C34 H34 120.4 . . ?
N2 C35 C34 121.00(14) . . ?
N2 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
N2 C36 H36A 109.8 . . ?
N2 C36 H36B 109.8 . . ?
N2 C36 C37 109.20(12) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F5 P11 F6 179.49(7) . . ?
F5 P11 F1A 88.7(3) . . ?
F1 P11 F5 89.15(7) . . ?
F1 P11 F6 90.36(7) . . ?
F1 P11 F3 178.59(12) . . ?
F2 P11 F5 91.89(8) . . ?
F2 P11 F6 88.25(8) . . ?
F2 P11 F1 90.84(13) . . ?
F2 P11 F3 90.33(15) . . ?
F2 P11 F4 179.41(12) . . ?
F3 P11 F5 91.61(8) . . ?
F3 P11 F6 88.88(8) . . ?
F4 P11 F5 88.57(9) . . ?
F4 P11 F6 91.29(8) . . ?
F4 P11 F1 89.55(12) . . ?
F4 P11 F3 89.28(13) . . ?
F1A P11 F6 91.1(3) . . ?
F2A P11 F5 83.7(3) . . ?
F2A P11 F6 96.7(3) . . ?
F2A P11 F1A 88.9(6) . . ?
F3A P11 F5 93.6(3) . . ?
F3A P11 F6 86.7(3) . . ?
F3A P11 F1A 176.9(5) . . ?
F3A P11 F2A 89.3(6) . . ?
F4A P11 F5 96.7(3) . . ?
F4A P11 F6 82.9(3) . . ?
F4A P11 F1A 88.8(6) . . ?
F4A P11 F2A 177.6(6) . . ?
F4A P11 F3A 92.9(6) . . ?
F11 P21 F12 90.10(6) . . ?
F11 P21 F13 179.23(6) . . ?
F11 P21 F15 90.11(6) . . ?
F11 P21 F16 89.93(6) . . ?
F12 P21 F13 89.61(6) . . ?
F12 P21 F15 89.16(6) . . ?
F12 P21 F16 90.18(6) . . ?
F14 P21 F11 90.26(6) . . ?
F14 P21 F12 179.11(7) . . ?
F14 P21 F13 90.04(6) . . ?
F14 P21 F15 90.03(6) . . ?
F14 P21 F16 90.64(6) . . ?
F15 P21 F13 90.60(6) . . ?
F16 P21 F13 89.35(5) . . ?
F16 P21 F15 179.33(6) . . ?

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
P1 C1 C2 C3 0.72(18) . . . . ?
P1 C1 C2 C21 176.97(9) . . . . ?
Si1 C1 C2 C3 179.94(10) . . . . ?
Si1 C1 C2 C21 -3.80(18) . . . . ?
N1 C21 C22 C23 -2.7(2) . . . . ?
N2 C31 C32 C33 1.97(19) . . . . ?
C1 P1 C5 Si2 177.43(6) . . . . ?
C1 P1 C5 C4 -0.80(12) . . . . ?
C1 C2 C3 C4 -1.9(2) . . . . ?
C1 C2 C21 N1 85.99(15) . . . . ?
C1 C2 C21 C22 -95.93(15) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C2 C3 C4 C31 178.87(12) . . . . ?
C2 C21 C22 C23 179.21(13) . . . . ?
C3 C2 C21 N1 -97.40(14) . . . . ?
C3 C2 C21 C22 80.68(15) . . . . ?
C3 C4 C5 P1 -0.10(18) . . . . ?
C3 C4 C5 Si2 -177.97(10) . . . . ?
C3 C4 C31 N2 101.23(14) . . . . ?
C3 C4 C31 C32 -75.79(15) . . . . ?
C4 C31 C32 C33 179.02(12) . . . . ?
C5 P1 C1 Si1 -178.84(6) . . . . ?
C5 P1 C1 C2 0.51(12) . . . . ?
C5 C4 C31 N2 -81.34(16) . . . . ?
C5 C4 C31 C32 101.64(15) . . . . ?
C21 N1 C25 C24 -1.3(2) . . . . ?
C21 N1 C26 C27 177.19(13) . . . . ?
C21 C2 C3 C4 -178.36(12) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 2.0(2) . . . . ?
C23 C24 C25 N1 -1.4(2) . . . . ?
C25 N1 C21 C2 -178.55(12) . . . . ?
C25 N1 C21 C22 3.35(19) . . . . ?
C25 N1 C26 C27 -2.3(2) . . . . ?
C26 N1 C21 C2 1.96(18) . . . . ?
C26 N1 C21 C22 -176.15(13) . . . . ?
C26 N1 C25 C24 178.18(14) . . . . ?
C31 N2 C35 C34 1.7(2) . . . . ?
C31 N2 C36 C37 -92.05(14) . . . . ?
C31 C4 C5 P1 -177.24(9) . . . . ?
C31 C4 C5 Si2 4.88(19) . . . . ?
C31 C32 C33 C34 0.4(2) . . . . ?
C32 C33 C34 C35 -1.7(2) . . . . ?
C33 C34 C35 N2 0.7(2) . . . . ?
C35 N2 C31 C4 179.88(12) . . . . ?
C35 N2 C31 C32 -3.04(19) . . . . ?
C35 N2 C36 C37 82.21(15) . . . . ?
C36 N2 C31 C4 -6.06(17) . . . . ?
C36 N2 C31 C32 171.02(12) . . . . ?
C36 N2 C35 C34 -172.54(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
