# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ska-ad-ak-133_auto
_database_code_depnum_ccdc_archive 'CCDC 2264784'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H46 Ag P2 Si2, B F4'
_chemical_formula_sum            'C42 H46 Ag B F4 P2 Si2'
_chemical_formula_weight         863.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P B F Ag Si'
_chemical_oxdiff_usercomment     'colourless block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   24.2410(3)
_cell_length_b                   21.6058(3)
_cell_length_c                   15.7379(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8242.67(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24833
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.5810
_cell_measurement_theta_min      3.9000
_shelx_estimated_absorpt_T_max   0.386
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    5.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35651
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.972
_diffrn_reflns_theta_min         3.647
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9701
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  23.00   0.50    0.30    --  -38.50  92.00 165.00  186
  2  ω     24.00  78.00   0.50    0.30    --   49.56 -92.00  52.00  108
  3  ω     58.00 104.00   0.50    0.50    --  107.46 -92.00  52.00   92
  4  ω    115.00 172.00   0.50    0.50    --  107.46  92.00 165.00  114
  5  ω    -28.00   0.00   0.50    0.30    --  -38.50  37.00  90.00   56
  6  ω   -105.00 -37.00   0.50    0.30    --  -38.50 -37.00 -30.00  136
  7  ω     38.00  88.00   0.50    0.30    --   49.56  57.00 150.00  100
  8  ω     83.00 110.00   0.50    0.30    --   49.56  37.00 -90.00   54
  9  ω     83.00 109.00   0.50    0.50    --  107.46-125.00 -30.00   52
 10  ω     44.00  70.00   0.50    0.50    --  107.46-125.00 -30.00   52
 11  ω     85.00 111.00   0.50    0.50    --  107.46 -45.00  60.00   52
 12  ω     45.00  75.00   0.50    0.50    --  107.46 -45.00  60.00   60
 13  ω    105.00 140.00   0.50    0.50    --  107.46  77.00 150.00   70
 14  ω    109.00 175.00   0.50    0.50    --  107.46  15.00 150.00  132
 15  ω     46.00 106.00   0.50    0.50    --  107.46 -94.00 -30.00  120
 16  ω    138.00 172.00   0.50    0.50    --  107.46  45.00  60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189499000
_diffrn_orient_matrix_UB_12      -0.0033316000
_diffrn_orient_matrix_UB_13      0.0933568000
_diffrn_orient_matrix_UB_21      0.0554352000
_diffrn_orient_matrix_UB_22      0.0279556000
_diffrn_orient_matrix_UB_23      0.0285952000
_diffrn_orient_matrix_UB_31      -0.0245166000
_diffrn_orient_matrix_UB_32      0.0655351000
_diffrn_orient_matrix_UB_33      -0.0074960000
_diffrn_oxdiff_digest_frames     
;
0197eca0d79d80174f0dda22ddce4f7330014527ce9
;
_diffrn_oxdiff_digest_hkl        
;
01926022ccdddde8aba449bfc3f96273175a85
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7757
_reflns_number_total             8544
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.000165(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.043
_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)+(0.0561P)²+5.7329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1000
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C33(H33), C34(H34), C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C40(H40a,H40b,
 H40c), C41(H41a,H41b,H41c), C42(H42a,H42b,H42c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.63529(2) 0.49808(2) 0.26115(2) 0.01507(7) Uani 1 1 d . . . . .
P1 P 0.60678(2) 0.59782(2) 0.31637(3) 0.01429(12) Uani 1 1 d . . . . .
P2 P 0.60760(2) 0.39845(2) 0.20492(3) 0.01419(12) Uani 1 1 d . . . . .
Si1 Si 0.61962(3) 0.64906(3) 0.09197(4) 0.02056(13) Uani 1 1 d . . . . .
Si2 Si 0.61483(2) 0.34628(3) 0.42781(4) 0.01901(13) Uani 1 1 d . . . . .
F1 F 0.79949(8) 0.54414(10) 0.30220(12) 0.0590(6) Uani 1 1 d . . . . .
F2 F 0.73262(5) 0.53300(7) 0.20242(8) 0.0269(3) Uani 1 1 d . . . . .
F3 F 0.73415(5) 0.46987(6) 0.31729(8) 0.0258(3) Uani 1 1 d . . . . .
F4 F 0.79998(8) 0.46110(10) 0.21565(11) 0.0573(6) Uani 1 1 d . . . . .
C1 C 0.63786(8) 0.67089(10) 0.28192(15) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.65948(8) 0.70987(10) 0.34498(14) 0.0190(4) Uani 1 1 d . . . . .
H2 H 0.656857 0.697682 0.402841 0.023 Uiso 1 1 calc R U . . .
C3 C 0.68452(9) 0.76559(10) 0.32515(15) 0.0222(5) Uani 1 1 d . . . . .
H3 H 0.699019 0.791045 0.369019 0.027 Uiso 1 1 calc R U . . .
C4 C 0.68837(10) 0.78414(11) 0.24097(16) 0.0243(5) Uani 1 1 d . . . . .
H4 H 0.705342 0.822330 0.226429 0.029 Uiso 1 1 calc R U . . .
C5 C 0.66682(9) 0.74562(11) 0.17817(15) 0.0230(5) Uani 1 1 d . . . . .
H5 H 0.669318 0.758770 0.120694 0.028 Uiso 1 1 calc R U . . .
C6 C 0.64162(9) 0.68839(10) 0.19521(14) 0.0192(4) Uani 1 1 d . . . . .
C7 C 0.61834(9) 0.59361(9) 0.43082(13) 0.0165(4) Uani 1 1 d . . . . .
C8 C 0.66482(9) 0.56158(10) 0.45925(14) 0.0214(4) Uani 1 1 d . . . . .
H8 H 0.689494 0.543755 0.419237 0.026 Uiso 1 1 calc R U . . .
C9 C 0.67525(9) 0.55561(11) 0.54567(15) 0.0234(5) Uani 1 1 d . . . . .
H9 H 0.706904 0.533749 0.564783 0.028 Uiso 1 1 calc R U . . .
C10 C 0.63900(9) 0.58188(10) 0.60415(14) 0.0221(5) Uani 1 1 d . . . . .
H10 H 0.645883 0.577755 0.663302 0.027 Uiso 1 1 calc R U . . .
C11 C 0.59301(10) 0.61396(11) 0.57634(14) 0.0243(5) Uani 1 1 d . . . . .
H11 H 0.568666 0.632098 0.616555 0.029 Uiso 1 1 calc R U . . .
C12 C 0.58218(9) 0.61982(10) 0.48991(14) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.550366 0.641545 0.471134 0.026 Uiso 1 1 calc R U . . .
C13 C 0.53217(8) 0.60838(9) 0.30890(13) 0.0153(4) Uani 1 1 d . . . . .
C14 C 0.50720(9) 0.65913(10) 0.27007(13) 0.0180(4) Uani 1 1 d . . . . .
H14 H 0.529276 0.691653 0.247847 0.022 Uiso 1 1 calc R U . . .
C15 C 0.44982(9) 0.66230(10) 0.26374(14) 0.0205(4) Uani 1 1 d . . . . .
H15 H 0.432987 0.696960 0.237137 0.025 Uiso 1 1 calc R U . . .
C16 C 0.41727(9) 0.61503(10) 0.29617(14) 0.0202(4) Uani 1 1 d . . . . .
H16 H 0.378244 0.617212 0.291493 0.024 Uiso 1 1 calc R U . . .
C17 C 0.44186(9) 0.56453(10) 0.33547(14) 0.0215(4) Uani 1 1 d . . . . .
H17 H 0.419640 0.532314 0.358211 0.026 Uiso 1 1 calc R U . . .
C18 C 0.49896(9) 0.56112(10) 0.34153(14) 0.0205(4) Uani 1 1 d . . . . .
H18 H 0.515600 0.526329 0.368107 0.025 Uiso 1 1 calc R U . . .
C19 C 0.53293(8) 0.38880(9) 0.20643(12) 0.0149(4) Uani 1 1 d . . . . .
C20 C 0.50085(9) 0.44195(10) 0.19714(15) 0.0219(4) Uani 1 1 d . . . . .
H20 H 0.518051 0.481459 0.197061 0.026 Uiso 1 1 calc R U . . .
C21 C 0.44393(9) 0.43768(10) 0.18800(15) 0.0222(5) Uani 1 1 d . . . . .
H21 H 0.422464 0.474071 0.180553 0.027 Uiso 1 1 calc R U . . .
C22 C 0.41861(9) 0.38027(10) 0.18978(13) 0.0198(4) Uani 1 1 d . . . . .
H22 H 0.379738 0.377197 0.183328 0.024 Uiso 1 1 calc R U . . .
C23 C 0.45001(9) 0.32720(10) 0.20098(15) 0.0229(5) Uani 1 1 d . . . . .
H23 H 0.432417 0.287955 0.203442 0.028 Uiso 1 1 calc R U . . .
C24 C 0.50715(9) 0.33105(10) 0.20864(14) 0.0200(4) Uani 1 1 d . . . . .
H24 H 0.528495 0.294505 0.215350 0.024 Uiso 1 1 calc R U . . .
C25 C 0.62124(9) 0.40412(10) 0.09080(13) 0.0174(4) Uani 1 1 d . . . . .
C26 C 0.67077(9) 0.43139(11) 0.06514(14) 0.0232(5) Uani 1 1 d . . . . .
H26 H 0.697422 0.443042 0.106397 0.028 Uiso 1 1 calc R U . . .
C27 C 0.68116(10) 0.44155(11) -0.02074(15) 0.0268(5) Uani 1 1 d . . . . .
H27 H 0.714797 0.460243 -0.038071 0.032 Uiso 1 1 calc R U . . .
C28 C 0.64227(10) 0.42431(11) -0.08096(15) 0.0257(5) Uani 1 1 d . . . . .
H28 H 0.649234 0.431265 -0.139588 0.031 Uiso 1 1 calc R U . . .
C29 C 0.59354(11) 0.39710(12) -0.05568(15) 0.0286(5) Uani 1 1 d . . . . .
H29 H 0.567172 0.385147 -0.097212 0.034 Uiso 1 1 calc R U . . .
C30 C 0.58250(10) 0.38691(11) 0.03003(14) 0.0230(5) Uani 1 1 d . . . . .
H30 H 0.548714 0.368324 0.046891 0.028 Uiso 1 1 calc R U . . .
C31 C 0.63716(8) 0.32451(11) 0.23950(14) 0.0174(4) Uani 1 1 d . . . . .
C32 C 0.63915(8) 0.30667(10) 0.32631(14) 0.0188(4) Uani 1 1 d . . . . .
C33 C 0.66505(9) 0.24979(11) 0.34412(15) 0.0226(4) Uani 1 1 d . . . . .
H33 H 0.666890 0.236538 0.401607 0.027 Uiso 1 1 calc R U . . .
C34 C 0.68806(9) 0.21200(11) 0.28207(16) 0.0233(5) Uani 1 1 d . . . . .
H34 H 0.705707 0.174315 0.297190 0.028 Uiso 1 1 calc R U . . .
C35 C 0.68484(9) 0.23023(11) 0.19764(16) 0.0230(5) Uani 1 1 d . . . . .
H35 H 0.699829 0.204737 0.154208 0.028 Uiso 1 1 calc R U . . .
C36 C 0.65961(9) 0.28590(10) 0.17704(14) 0.0192(4) Uani 1 1 d . . . . .
H36 H 0.657515 0.298092 0.119129 0.023 Uiso 1 1 calc R U . . .
C37 C 0.56974(11) 0.41593(11) 0.41801(15) 0.0278(5) Uani 1 1 d . . . . .
H37A H 0.591322 0.450584 0.395435 0.042 Uiso 1 1 calc R U . . .
H37B H 0.555141 0.426971 0.474070 0.042 Uiso 1 1 calc R U . . .
H37C H 0.539084 0.406826 0.379393 0.042 Uiso 1 1 calc R U . . .
C38 C 0.67866(11) 0.36900(13) 0.48566(16) 0.0329(6) Uani 1 1 d . . . . .
H38A H 0.699152 0.399415 0.451932 0.049 Uiso 1 1 calc R U . . .
H38B H 0.701702 0.332347 0.494907 0.049 Uiso 1 1 calc R U . . .
H38C H 0.668728 0.387206 0.540607 0.049 Uiso 1 1 calc R U . . .
C39 C 0.57374(11) 0.28803(11) 0.48913(16) 0.0300(5) Uani 1 1 d . . . . .
H39A H 0.540350 0.277356 0.457218 0.045 Uiso 1 1 calc R U . . .
H39B H 0.563373 0.305557 0.544302 0.045 Uiso 1 1 calc R U . . .
H39C H 0.595980 0.250709 0.497959 0.045 Uiso 1 1 calc R U . . .
C40 C 0.57521(11) 0.70674(12) 0.03503(16) 0.0315(5) Uani 1 1 d . . . . .
H40A H 0.541725 0.714453 0.068283 0.047 Uiso 1 1 calc R U . . .
H40B H 0.565065 0.690362 -0.020901 0.047 Uiso 1 1 calc R U . . .
H40C H 0.595611 0.745554 0.027936 0.047 Uiso 1 1 calc R U . . .
C41 C 0.68466(11) 0.63263(14) 0.03296(16) 0.0357(6) Uani 1 1 d . . . . .
H41A H 0.675734 0.615553 -0.023071 0.054 Uiso 1 1 calc R U . . .
H41B H 0.706784 0.602633 0.064896 0.054 Uiso 1 1 calc R U . . .
H41C H 0.705650 0.671062 0.026016 0.054 Uiso 1 1 calc R U . . .
C42 C 0.57853(11) 0.57626(11) 0.09669(15) 0.0292(5) Uani 1 1 d . . . . .
H42A H 0.601577 0.542739 0.119018 0.044 Uiso 1 1 calc R U . . .
H42B H 0.565761 0.565456 0.039495 0.044 Uiso 1 1 calc R U . . .
H42C H 0.546624 0.582304 0.134027 0.044 Uiso 1 1 calc R U . . .
B1 B 0.76778(13) 0.50221(12) 0.25936(18) 0.0259(7) 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
Ag1 P1 2.4241(5) . ?
Ag1 P2 2.4223(5) . ?
P1 C1 1.832(2) . ?
P1 C7 1.825(2) . ?
P1 C13 1.827(2) . ?
P2 C19 1.822(2) . ?
P2 C25 1.830(2) . ?
P2 C31 1.834(2) . ?
Si1 C6 1.910(2) . ?
Si1 C40 1.875(2) . ?
Si1 C41 1.864(3) . ?
Si1 C42 1.863(3) . ?
Si2 C32 1.906(2) . ?
Si2 C37 1.866(2) . ?
Si2 C38 1.861(3) . ?
Si2 C39 1.873(2) . ?
F1 B1 1.366(3) . ?
F2 B1 1.404(3) . ?
F3 B1 1.409(3) . ?
F4 B1 1.368(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.419(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.398(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C18 1.398(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C24 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(3) . ?
C25 C30 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.420(3) . ?
C31 C36 1.399(3) . ?
C32 C33 1.408(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ag1 P1 147.34(2) . . ?
C1 P1 Ag1 122.88(7) . . ?
C7 P1 Ag1 105.41(7) . . ?
C7 P1 C1 105.78(10) . . ?
C7 P1 C13 102.81(10) . . ?
C13 P1 Ag1 111.73(7) . . ?
C13 P1 C1 106.30(9) . . ?
C19 P2 Ag1 111.85(7) . . ?
C19 P2 C25 101.54(9) . . ?
C19 P2 C31 106.54(9) . . ?
C25 P2 Ag1 104.42(7) . . ?
C25 P2 C31 106.20(10) . . ?
C31 P2 Ag1 123.88(7) . . ?
C40 Si1 C6 105.74(11) . . ?
C41 Si1 C6 105.81(11) . . ?
C41 Si1 C40 111.97(12) . . ?
C42 Si1 C6 119.41(10) . . ?
C42 Si1 C40 105.85(12) . . ?
C42 Si1 C41 108.14(13) . . ?
C37 Si2 C32 118.30(10) . . ?
C37 Si2 C39 105.84(11) . . ?
C38 Si2 C32 105.74(11) . . ?
C38 Si2 C37 108.33(12) . . ?
C38 Si2 C39 111.55(12) . . ?
C39 Si2 C32 107.14(11) . . ?
C2 C1 P1 117.49(17) . . ?
C2 C1 C6 119.8(2) . . ?
C6 C1 P1 122.74(17) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.6(2) . . ?
C6 C5 H5 118.2 . . ?
C1 C6 Si1 132.98(18) . . ?
C5 C6 Si1 110.52(17) . . ?
C5 C6 C1 116.5(2) . . ?
C8 C7 P1 117.71(16) . . ?
C8 C7 C12 119.59(19) . . ?
C12 C7 P1 122.69(16) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.7(2) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 123.82(16) . . ?
C14 C13 C18 119.05(19) . . ?
C18 C13 P1 117.08(15) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 P2 117.28(16) . . ?
C20 C19 C24 119.27(19) . . ?
C24 C19 P2 123.19(16) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 P2 117.85(16) . . ?
C30 C25 P2 122.32(16) . . ?
C30 C25 C26 119.6(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.6(2) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 P2 122.36(17) . . ?
C36 C31 P2 117.57(17) . . ?
C36 C31 C32 120.0(2) . . ?
C31 C32 Si2 132.37(17) . . ?
C33 C32 Si2 111.29(17) . . ?
C33 C32 C31 116.3(2) . . ?
C32 C33 H33 118.3 . . ?
C34 C33 C32 123.5(2) . . ?
C34 C33 H33 118.3 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 118.9(2) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F1 B1 F2 110.0(2) . . ?
F1 B1 F3 109.6(2) . . ?
F1 B1 F4 110.9(3) . . ?
F2 B1 F3 107.3(2) . . ?
F4 B1 F2 109.5(2) . . ?
F4 B1 F3 109.5(2) . . ?

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
Ag1 P1 C1 C2 -125.25(15) . . . . ?
Ag1 P1 C1 C6 53.54(19) . . . . ?
Ag1 P1 C7 C8 37.25(18) . . . . ?
Ag1 P1 C7 C12 -141.39(17) . . . . ?
Ag1 P1 C13 C14 -126.59(16) . . . . ?
Ag1 P1 C13 C18 50.87(17) . . . . ?
Ag1 P2 C19 C20 30.67(18) . . . . ?
Ag1 P2 C19 C24 -155.27(16) . . . . ?
Ag1 P2 C25 C26 43.25(18) . . . . ?
Ag1 P2 C25 C30 -131.54(18) . . . . ?
Ag1 P2 C31 C32 53.4(2) . . . . ?
Ag1 P2 C31 C36 -124.87(15) . . . . ?
P1 C1 C2 C3 179.02(16) . . . . ?
P1 C1 C6 Si1 -0.4(3) . . . . ?
P1 C1 C6 C5 -179.62(16) . . . . ?
P1 C7 C8 C9 -178.61(18) . . . . ?
P1 C7 C12 C11 178.88(18) . . . . ?
P1 C13 C14 C15 177.14(16) . . . . ?
P1 C13 C18 C17 -177.59(17) . . . . ?
P2 C19 C20 C21 172.68(18) . . . . ?
P2 C19 C24 C23 -173.49(17) . . . . ?
P2 C25 C26 C27 -174.63(18) . . . . ?
P2 C25 C30 C29 174.68(19) . . . . ?
P2 C31 C32 Si2 0.5(3) . . . . ?
P2 C31 C32 C33 -177.46(15) . . . . ?
P2 C31 C36 C35 177.38(16) . . . . ?
Si2 C32 C33 C34 -178.17(18) . . . . ?
C1 P1 C7 C8 -94.28(18) . . . . ?
C1 P1 C7 C12 87.1(2) . . . . ?
C1 P1 C13 C14 9.9(2) . . . . ?
C1 P1 C13 C18 -172.63(17) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C1 C6 Si1 178.37(17) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 Si1 -178.35(18) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C7 P1 C1 C2 -4.50(19) . . . . ?
C7 P1 C1 C6 174.30(17) . . . . ?
C7 P1 C13 C14 120.83(18) . . . . ?
C7 P1 C13 C18 -61.71(18) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C7 -0.6(4) . . . . ?
C12 C7 C8 C9 0.1(3) . . . . ?
C13 P1 C1 C2 104.33(17) . . . . ?
C13 P1 C1 C6 -76.88(18) . . . . ?
C13 P1 C7 C8 154.42(17) . . . . ?
C13 P1 C7 C12 -24.2(2) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
C19 P2 C25 C26 159.65(17) . . . . ?
C19 P2 C25 C30 -15.1(2) . . . . ?
C19 P2 C31 C32 -78.43(19) . . . . ?
C19 P2 C31 C36 103.29(17) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C23 C24 C19 1.1(3) . . . . ?
C24 C19 C20 C21 -1.6(3) . . . . ?
C25 P2 C19 C20 -80.16(18) . . . . ?
C25 P2 C19 C24 93.90(19) . . . . ?
C25 P2 C31 C32 173.90(17) . . . . ?
C25 P2 C31 C36 -4.38(19) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C25 C30 C29 0.0(3) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C25 -0.3(4) . . . . ?
C30 C25 C26 C27 0.3(3) . . . . ?
C31 P2 C19 C20 168.88(17) . . . . ?
C31 P2 C19 C24 -17.1(2) . . . . ?
C31 P2 C25 C26 -89.13(19) . . . . ?
C31 P2 C25 C30 96.1(2) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C31 C36 C35 -0.9(3) . . . . ?
C32 C33 C34 C35 -1.1(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
C36 C31 C32 Si2 178.77(16) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.854
####################################################################### 
# 
# 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_ska-ad-ak-181_auto
_database_code_depnum_ccdc_archive 'CCDC 2264786'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_ska-ad-ak-181_auto  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.84 Report
RESPONSE: maximum residual density is due to unknown Q peak. so ratio is high
;
_vrf_PLAT097_ska-ad-ak-181_auto  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.72 eA-3
RESPONSE: The Q peak can not be assigned to any atoms.
;
# Added during the CSD deposition process: Tuesday 23 May 2023 10:31 AM
# end Validation Reply Form

_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 P Si'
_chemical_formula_sum            'C21 H23 P Si'
_chemical_formula_weight         334.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P Si'
_chemical_oxdiff_usercomment     'white block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.05060(10)
_cell_length_b                   24.7054(4)
_cell_length_c                   19.7244(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.628(2)
_cell_angle_gamma                90
_cell_volume                     3904.14(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15537
_cell_measurement_temperature    288(3)
_cell_measurement_theta_max      77.2250
_cell_measurement_theta_min      3.5640
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffuion'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31560
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.937
_diffrn_reflns_theta_min         3.578
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      288(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9727
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  28.00   0.50    1.00    --  -38.50  83.00-123.00  186
  2  ω    -12.00  76.00   0.50    1.00    --   49.56 -83.00 115.00  176
  3  ω    100.00 174.00   0.50    2.00    --  107.46  83.00-123.00  148
  4  ω     41.00 134.00   0.50    2.00    --  107.46 -83.00 115.00  186
  5  ω    -42.00  28.00   0.50    1.00    --  -38.50  37.00 -30.00  140
  6  ω    -42.00  28.00   0.50    1.00    --  -38.50  37.00-120.00  140
  7  ω     38.00 113.00   0.50    1.00    --   49.56  57.00 -30.00  150
  8  ω     46.00 116.00   0.50    1.00    --   49.56  37.00 -60.00  140
  9  ω     43.00 112.00   0.50    2.00    --  107.46 -45.00 -60.00  138
 10  ω     43.00 112.00   0.50    2.00    --  107.46 -45.00-150.00  138
 11  ω    104.00 176.00   0.50    2.00    --  107.46  30.00-180.00  144
 12  ω     43.00 113.00   0.50    2.00    --  107.46-125.00 120.00  140
 13  ω     39.00 107.00   0.50    2.00    --  107.46 -94.00 -90.00  136
 14  ω     98.00 150.00   0.50    2.00    --  107.46 125.00 -60.00  104
 15  ω     44.00  89.00   0.50    2.00    --  107.46-125.00  60.00   90
 16  ω    122.00 169.00   0.50    2.00    --  107.46  77.00  30.00   94
 17  ω     52.00 103.00   0.50    2.00    --  107.46 -94.00  60.00  102
 18  ω     54.00 112.00   0.50    2.00    --  107.46 -15.00 120.00  116
 19  ω    105.00 149.00   0.50    2.00    --  107.46 125.00-180.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0240390000
_diffrn_orient_matrix_UB_12      -0.0546525000
_diffrn_orient_matrix_UB_13      0.0353786000
_diffrn_orient_matrix_UB_21      -0.1871526000
_diffrn_orient_matrix_UB_22      0.0011103000
_diffrn_orient_matrix_UB_23      -0.0253518000
_diffrn_orient_matrix_UB_31      0.0369313000
_diffrn_orient_matrix_UB_32      -0.0300037000
_diffrn_orient_matrix_UB_33      -0.0653199000
_diffrn_oxdiff_digest_frames     
;
014850074dd31907f54cfbd409e1f40419000287c2a
;
_diffrn_oxdiff_digest_hkl        
;
01b9ba6f6793ac3ed972bf297072f97188b988
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6709
_reflns_number_total             8060
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.716
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.052
_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)+(0.1641P)²+0.7723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2325
_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), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
  C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.48089(8) 0.66246(2) 0.37390(3) 0.0522(2) Uani 1 1 d . . . . .
Si1 Si 0.43244(9) 0.60222(3) 0.21806(4) 0.0582(2) Uani 1 1 d . . . . .
C1 C 0.3125(3) 0.61266(9) 0.35348(11) 0.0487(5) Uani 1 1 d . . . . .
C2 C 0.2952(3) 0.58795(9) 0.28867(11) 0.0461(5) Uani 1 1 d . . . . .
C3 C 0.1644(3) 0.55074(10) 0.27628(13) 0.0554(5) Uani 1 1 d . . . . .
H3 H 0.150420 0.533539 0.234164 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0562(3) 0.53859(11) 0.32361(15) 0.0616(6) Uani 1 1 d . . . . .
H4 H -0.028030 0.513256 0.313532 0.074 Uiso 1 1 calc R U . . .
C5 C 0.0723(3) 0.56382(12) 0.38576(15) 0.0680(7) Uani 1 1 d . . . . .
H5 H -0.002087 0.556206 0.417691 0.082 Uiso 1 1 calc R U . . .
C6 C 0.1994(4) 0.60054(12) 0.40065(14) 0.0656(7) Uani 1 1 d . . . . .
H6 H 0.210159 0.617574 0.442896 0.079 Uiso 1 1 calc R U . . .
C7 C 0.4347(4) 0.67505(13) 0.19446(16) 0.0756(8) Uani 1 1 d . . . . .
H7A H 0.323362 0.689273 0.192266 0.113 Uiso 1 1 calc R U . . .
H7B H 0.476781 0.678895 0.150820 0.113 Uiso 1 1 calc R U . . .
H7C H 0.505236 0.694592 0.228096 0.113 Uiso 1 1 calc R U . . .
C8 C 0.6479(4) 0.57752(16) 0.2424(2) 0.0954(11) Uani 1 1 d . . . . .
H8A H 0.691609 0.594430 0.284224 0.143 Uiso 1 1 calc R U . . .
H8B H 0.717392 0.586389 0.207117 0.143 Uiso 1 1 calc R U . . .
H8C H 0.646173 0.538977 0.248464 0.143 Uiso 1 1 calc R U . . .
C9 C 0.3397(6) 0.5644(2) 0.1404(2) 0.1211(18) Uani 1 1 d . . . . .
H9A H 0.348810 0.526123 0.148568 0.182 Uiso 1 1 calc R U . . .
H9B H 0.398803 0.573689 0.102040 0.182 Uiso 1 1 calc R U . . .
H9C H 0.224200 0.573992 0.130924 0.182 Uiso 1 1 calc R U . . .
C10 C 0.6186(3) 0.62887(10) 0.44081(12) 0.0534(5) Uani 1 1 d . . . . .
C11 C 0.7564(4) 0.65793(12) 0.46852(17) 0.0723(8) Uani 1 1 d . . . . .
H11 H 0.773789 0.692880 0.453184 0.087 Uiso 1 1 calc R U . . .
C12 C 0.8684(4) 0.63576(16) 0.51852(19) 0.0874(10) Uani 1 1 d . . . . .
H12 H 0.960215 0.655900 0.536188 0.105 Uiso 1 1 calc R U . . .
C13 C 0.8458(4) 0.58488(17) 0.54219(17) 0.0857(10) Uani 1 1 d . . . . .
H13 H 0.918984 0.570728 0.577143 0.103 Uiso 1 1 calc R U . . .
C14 C 0.7140(4) 0.55471(16) 0.5139(2) 0.0891(10) Uani 1 1 d . . . . .
H14 H 0.700724 0.519312 0.528475 0.107 Uiso 1 1 calc R U . . .
C15 C 0.6001(4) 0.57636(12) 0.46380(16) 0.0701(7) Uani 1 1 d . . . . .
H15 H 0.510670 0.555473 0.445473 0.084 Uiso 1 1 calc R U . . .
C16 C 0.3728(3) 0.71236(9) 0.42311(13) 0.0540(5) Uani 1 1 d . . . . .
C17 C 0.3742(4) 0.71246(11) 0.49343(14) 0.0638(6) Uani 1 1 d . . . . .
H17 H 0.438(4) 0.6871(13) 0.5200(16) 0.077 Uiso 1 1 d . U . . .
C18 C 0.2886(4) 0.75231(14) 0.52586(18) 0.0797(9) Uani 1 1 d . . . . .
H18 H 0.290591 0.752060 0.573079 0.096 Uiso 1 1 calc R U . . .
C19 C 0.2017(4) 0.79173(14) 0.4891(2) 0.0891(10) Uani 1 1 d . . . . .
H19 H 0.144922 0.818263 0.510989 0.107 Uiso 1 1 calc R U . . .
C20 C 0.1992(5) 0.79179(14) 0.4190(2) 0.0917(11) Uani 1 1 d . . . . .
H20 H 0.139525 0.818361 0.393677 0.110 Uiso 1 1 calc R U . . .
C21 C 0.2838(4) 0.75298(12) 0.38652(17) 0.0726(7) Uani 1 1 d . . . . .
H21 H 0.281829 0.753803 0.339305 0.087 Uiso 1 1 calc R U . . .
P2 P 0.32702(8) 0.33186(2) 0.20744(3) 0.0513(2) Uani 1 1 d . . . . .
Si2 Si 0.29875(8) 0.39355(3) 0.05371(3) 0.0551(2) Uani 1 1 d . . . . .
C22 C 0.1561(3) 0.38020(9) 0.18394(11) 0.0462(5) Uani 1 1 d . . . . .
C23 C 0.1510(3) 0.40685(8) 0.12084(11) 0.0440(4) Uani 1 1 d . . . . .
C24 C 0.0230(3) 0.44501(10) 0.10669(13) 0.0537(5) Uani 1 1 d . . . . .
H24 H 0.017826 0.463963 0.065796 0.064 Uiso 1 1 calc R U . . .
C25 C -0.0946(3) 0.45545(10) 0.15068(13) 0.0562(6) Uani 1 1 d . . . . .
H25 H -0.176275 0.481510 0.139805 0.067 Uiso 1 1 calc R U . . .
C26 C -0.0918(3) 0.42755(11) 0.21045(14) 0.0584(6) Uani 1 1 d . . . . .
H26 H -0.173886 0.433547 0.239651 0.070 Uiso 1 1 calc R U . . .
C27 C 0.0337(3) 0.39032(11) 0.22745(13) 0.0585(6) Uani 1 1 d . . . . .
H27 H 0.036224 0.371758 0.268565 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5150(4) 0.41411(15) 0.0839(2) 0.0874(10) Uani 1 1 d . . . . .
H28A H 0.518624 0.452516 0.091302 0.131 Uiso 1 1 calc R U . . .
H28B H 0.588364 0.404679 0.050227 0.131 Uiso 1 1 calc R U . . .
H28C H 0.549840 0.395779 0.125807 0.131 Uiso 1 1 calc R U . . .
C29 C 0.2923(4) 0.32111(13) 0.02708(16) 0.0770(8) Uani 1 1 d . . . . .
H29A H 0.351578 0.299511 0.061965 0.116 Uiso 1 1 calc R U . . .
H29B H 0.343611 0.317274 -0.014587 0.116 Uiso 1 1 calc R U . . .
H29C H 0.178345 0.309232 0.020139 0.116 Uiso 1 1 calc R U . . .
C31 C 0.2204(3) 0.28160(10) 0.25658(12) 0.0549(5) Uani 1 1 d . . . . .
C32 C 0.2164(4) 0.28307(12) 0.32679(14) 0.0678(7) Uani 1 1 d . . . . .
H32 H 0.270476 0.310792 0.352076 0.081 Uiso 1 1 calc R U . . .
C33 C 0.1317(5) 0.24325(15) 0.35938(19) 0.0855(10) Uani 1 1 d . . . . .
H33 H 0.128611 0.244615 0.406363 0.103 Uiso 1 1 calc R U . . .
C34 C 0.0531(5) 0.20226(16) 0.3229(2) 0.0981(12) Uani 1 1 d . . . . .
H34 H -0.002288 0.175465 0.344964 0.118 Uiso 1 1 calc R U . . .
C35 C 0.0559(5) 0.20060(14) 0.2535(3) 0.0968(12) Uani 1 1 d . . . . .
H35 H 0.001346 0.172763 0.228583 0.116 Uiso 1 1 calc R U . . .
C36 C 0.1390(4) 0.23980(12) 0.22033(17) 0.0734(8) Uani 1 1 d . . . . .
H36 H 0.140263 0.238174 0.173278 0.088 Uiso 1 1 calc R U . . .
C37 C 0.4565(3) 0.36860(10) 0.27413(12) 0.0554(5) Uani 1 1 d . . . . .
C38 C 0.5977(4) 0.34209(14) 0.30426(17) 0.0756(8) Uani 1 1 d . . . . .
H38 H 0.620956 0.307002 0.290956 0.091 Uiso 1 1 calc R U . . .
C39 C 0.7035(4) 0.36751(19) 0.3537(2) 0.0951(12) Uani 1 1 d . . . . .
H39 H 0.795397 0.348943 0.374408 0.114 Uiso 1 1 calc R U . . .
C40 C 0.6744(5) 0.4201(2) 0.37267(17) 0.0940(12) Uani 1 1 d . . . . .
H40 H 0.746317 0.437258 0.405661 0.113 Uiso 1 1 calc R U . . .
C41 C 0.5380(5) 0.44650(17) 0.34212(19) 0.0896(10) Uani 1 1 d . . . . .
H41 H 0.517528 0.482026 0.354500 0.107 Uiso 1 1 calc R U . . .
C42 C 0.4303(4) 0.42156(13) 0.29339(15) 0.0698(7) Uani 1 1 d . . . . .
H42 H 0.338681 0.440515 0.273129 0.084 Uiso 1 1 calc R U . . .
C30 C 0.2288(6) 0.4359(2) -0.0227(2) 0.1216(18) Uani 1 1 d . . . . .
H30A H 0.116342 0.426430 -0.039132 0.182 Uiso 1 1 calc R U . . .
H30B H 0.300891 0.429552 -0.057868 0.182 Uiso 1 1 calc R U . . .
H30C H 0.233248 0.473509 -0.010270 0.182 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 1.846(2) . ?
P1 C10 1.836(3) . ?
P1 C16 1.840(3) . ?
Si1 C2 1.894(2) . ?
Si1 C7 1.859(3) . ?
Si1 C8 1.857(4) . ?
Si1 C9 1.886(4) . ?
C1 C2 1.411(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.401(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.388(4) . ?
C10 C15 1.387(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(4) . ?
C16 C21 1.393(4) . ?
C17 H17 0.94(3) . ?
C17 C18 1.393(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(5) . ?
C21 H21 0.9300 . ?
P2 C22 1.846(2) . ?
P2 C31 1.839(3) . ?
P2 C37 1.836(3) . ?
Si2 C23 1.893(2) . ?
Si2 C28 1.855(3) . ?
Si2 C29 1.865(3) . ?
Si2 C30 1.876(3) . ?
C22 C23 1.405(3) . ?
C22 C27 1.392(3) . ?
C23 C24 1.405(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32 1.389(4) . ?
C31 C36 1.384(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.362(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(4) . ?
C37 C42 1.384(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.375(4) . ?
C42 H42 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 P1 C1 103.55(11) . . ?
C10 P1 C16 101.95(11) . . ?
C16 P1 C1 100.75(11) . . ?
C7 Si1 C2 112.66(13) . . ?
C7 Si1 C9 106.8(2) . . ?
C8 Si1 C2 110.26(15) . . ?
C8 Si1 C7 110.54(17) . . ?
C8 Si1 C9 109.4(2) . . ?
C9 Si1 C2 106.99(14) . . ?
C2 C1 P1 119.43(17) . . ?
C6 C1 P1 120.68(17) . . ?
C6 C1 C2 119.9(2) . . ?
C1 C2 Si1 124.93(16) . . ?
C3 C2 Si1 118.46(17) . . ?
C3 C2 C1 116.6(2) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
C11 C10 P1 116.9(2) . . ?
C15 C10 P1 125.5(2) . . ?
C15 C10 C11 117.5(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 120.6(3) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 P1 124.8(2) . . ?
C17 C16 C21 118.1(3) . . ?
C21 C16 P1 117.1(2) . . ?
C16 C17 H17 121(2) . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C31 P2 C22 101.21(10) . . ?
C37 P2 C22 102.52(11) . . ?
C37 P2 C31 102.57(11) . . ?
C28 Si2 C23 111.23(14) . . ?
C28 Si2 C29 110.65(16) . . ?
C28 Si2 C30 107.7(2) . . ?
C29 Si2 C23 111.19(13) . . ?
C29 Si2 C30 108.1(2) . . ?
C30 Si2 C23 107.78(14) . . ?
C23 C22 P2 118.81(16) . . ?
C27 C22 P2 121.12(17) . . ?
C27 C22 C23 120.1(2) . . ?
C22 C23 Si2 124.91(16) . . ?
C24 C23 Si2 118.46(16) . . ?
C24 C23 C22 116.6(2) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.7(2) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(2) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 P2 124.4(2) . . ?
C36 C31 P2 117.0(2) . . ?
C36 C31 C32 118.6(3) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C38 C37 P2 117.1(2) . . ?
C42 C37 P2 124.93(19) . . ?
C42 C37 C38 117.8(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 Si1 -0.6(3) . . . . ?
P1 C1 C2 C3 -179.69(17) . . . . ?
P1 C1 C6 C5 179.4(2) . . . . ?
P1 C10 C11 C12 -179.2(3) . . . . ?
P1 C10 C15 C14 178.7(3) . . . . ?
P1 C16 C17 C18 179.7(2) . . . . ?
P1 C16 C21 C20 179.8(3) . . . . ?
Si1 C2 C3 C4 -178.6(2) . . . . ?
C1 P1 C10 C11 -177.9(2) . . . . ?
C1 P1 C10 C15 5.0(3) . . . . ?
C1 P1 C16 C17 93.4(2) . . . . ?
C1 P1 C16 C21 -86.9(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C6 C1 C2 Si1 177.4(2) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
C7 Si1 C2 C1 -56.7(2) . . . . ?
C7 Si1 C2 C3 122.3(2) . . . . ?
C8 Si1 C2 C1 67.3(2) . . . . ?
C8 Si1 C2 C3 -113.7(2) . . . . ?
C9 Si1 C2 C1 -173.8(3) . . . . ?
C9 Si1 C2 C3 5.2(3) . . . . ?
C10 P1 C1 C2 -113.64(19) . . . . ?
C10 P1 C1 C6 68.4(2) . . . . ?
C10 P1 C16 C17 -13.1(3) . . . . ?
C10 P1 C16 C21 166.6(2) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C11 C10 C15 C14 1.6(5) . . . . ?
C11 C12 C13 C14 2.7(6) . . . . ?
C12 C13 C14 C15 -2.8(6) . . . . ?
C13 C14 C15 C10 0.7(5) . . . . ?
C15 C10 C11 C12 -1.8(5) . . . . ?
C16 P1 C1 C2 141.14(19) . . . . ?
C16 P1 C1 C6 -36.9(2) . . . . ?
C16 P1 C10 C11 -73.6(2) . . . . ?
C16 P1 C10 C15 109.3(2) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C16 C21 C20 -0.4(4) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C16 0.7(5) . . . . ?
C21 C16 C17 C18 0.0(4) . . . . ?
P2 C22 C23 Si2 4.6(3) . . . . ?
P2 C22 C23 C24 -177.21(17) . . . . ?
P2 C22 C27 C26 178.4(2) . . . . ?
P2 C31 C32 C33 179.7(2) . . . . ?
P2 C31 C36 C35 -179.9(3) . . . . ?
P2 C37 C38 C39 178.5(3) . . . . ?
P2 C37 C42 C41 -177.4(3) . . . . ?
Si2 C23 C24 C25 176.8(2) . . . . ?
C22 P2 C31 C32 -92.4(2) . . . . ?
C22 P2 C31 C36 87.4(2) . . . . ?
C22 P2 C37 C38 178.8(2) . . . . ?
C22 P2 C37 C42 -5.6(3) . . . . ?
C22 C23 C24 C25 -1.5(3) . . . . ?
C23 C22 C27 C26 -1.8(4) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C24 C25 C26 C27 2.4(4) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
C27 C22 C23 Si2 -175.25(19) . . . . ?
C27 C22 C23 C24 2.9(3) . . . . ?
C28 Si2 C23 C22 -66.2(2) . . . . ?
C28 Si2 C23 C24 115.7(2) . . . . ?
C29 Si2 C23 C22 57.6(2) . . . . ?
C29 Si2 C23 C24 -120.5(2) . . . . ?
C31 P2 C22 C23 -146.29(18) . . . . ?
C31 P2 C22 C27 33.6(2) . . . . ?
C31 P2 C37 C38 74.1(2) . . . . ?
C31 P2 C37 C42 -110.3(2) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C31 C36 C35 -0.1(4) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C36 C31 C32 C33 -0.1(4) . . . . ?
C37 P2 C22 C23 107.97(18) . . . . ?
C37 P2 C22 C27 -72.2(2) . . . . ?
C37 P2 C31 C32 13.3(3) . . . . ?
C37 P2 C31 C36 -166.8(2) . . . . ?
C37 C38 C39 C40 -2.0(5) . . . . ?
C38 C37 C42 C41 -1.8(5) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C39 C40 C41 C42 0.2(6) . . . . ?
C40 C41 C42 C37 0.4(5) . . . . ?
C42 C37 C38 C39 2.6(4) . . . . ?
C30 Si2 C23 C22 176.0(3) . . . . ?
C30 Si2 C23 C24 -2.2(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_ska-ad-as-208_auto
_database_code_depnum_ccdc_archive 'CCDC 2264787'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H49 Cu N P2 Si2, B F4'
_chemical_formula_sum            'C44 H49 B Cu F4 N P2 Si2'
_chemical_formula_weight         860.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Cu N P Si'
_chemical_oxdiff_usercomment     'colourless block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.13560(10)
_cell_length_b                   13.50820(10)
_cell_length_c                   13.79440(10)
_cell_angle_alpha                93.9050(10)
_cell_angle_beta                 105.2530(10)
_cell_angle_gamma                106.9030(10)
_cell_volume                     2231.52(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24458
_cell_measurement_temperature    293(7)
_cell_measurement_theta_max      77.6110
_cell_measurement_theta_min      3.6760
_shelx_estimated_absorpt_T_max   0.647
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35737
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.942
_diffrn_reflns_theta_min         3.362
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9783
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  22.00   0.50    0.50    --  -38.50  93.00-139.00  186
  2  ω      0.00  82.00   0.50    0.50    --   49.56 -93.00 108.00  164
  3  ω    104.00 176.00   0.50    1.00    --  107.46  93.00-139.00  144
  4  ω     39.00 106.00   0.50    1.00    --  107.46 -93.00 108.00  134
  5  ω    -42.00  28.00   0.50    0.50    --  -38.50  37.00 -30.00  140
  6  ω   -101.00 -22.00   0.50    0.50    --  -38.50 -67.00 110.48  158
  7  ω   -108.00 -33.00   0.50    0.50    --  -38.50 -19.00  30.00  150
  8  ω   -105.00 -35.00   0.50    0.50    --  -38.50 -37.00 -30.00  140
  9  ω     28.00 101.00   0.50    0.50    --   49.56-125.00  60.00  146
 10  ω    -13.00  61.00   0.50    0.50    --   49.56 -57.00 -30.00  148
 11  ω    -17.00  53.00   0.50    0.50    --   49.56 -37.00-150.00  140
 12  ω     39.00 111.00   0.50    1.00    --  107.46 -30.00 150.00  144
 13  ω     95.00 170.00   0.50    1.00    --  107.46  61.00 -60.00  150
 14  ω     45.00 121.00   0.50    1.00    --  107.46 -61.00-180.00  152
 15  ω     43.00 113.00   0.50    1.00    --  107.46-125.00 -30.00  140
 16  ω     97.00 172.00   0.50    1.00    --  107.46 125.00  60.00  150
 17  ω    104.00 176.00   0.50    1.00    --  107.46  30.00-150.00  144
 18  ω     43.00 112.00   0.50    1.00    --  107.46 -45.00  60.00  138
 19  ω     45.00 121.00   0.50    1.00    --  107.46 -61.00 -30.00  152
 20  ω     39.00 107.00   0.50    1.00    --  107.46 -94.00   0.00  136
 21  ω     95.00 170.00   0.50    1.00    --  107.46  61.00 -30.00  150
 22  ω     99.00 176.00   0.50    1.00    --  107.46  15.00  90.00  154
 23  ω     39.00 107.00   0.50    1.00    --  107.46 -94.00-150.00  136
 24  ω     43.00 113.00   0.50    1.00    --  107.46-125.00 120.00  140
 25  ω     39.00 107.00   0.50    1.00    --  107.46 -94.00-180.00  136
 26  ω     44.00 120.00   0.50    1.00    --  107.46-135.00  98.02  152
 27  ω     45.00 121.00   0.50    1.00    --  107.46 -61.00 150.00  152
 28  ω    103.00 172.00   0.50    1.00    --  107.46  77.00  90.00  138
 29  ω     38.00 109.00   0.50    1.00    --  107.46-111.00 -21.01  142
 30  ω     43.00 112.00   0.50    1.00    --  107.46 -45.00 -60.00  138
 31  ω     39.00 107.00   0.50    1.00    --  107.46 -94.00 150.00  136
 32  ω    114.00 172.00   0.50    1.00    --  107.46  45.00-180.00  116
 33  ω     97.00 168.00   0.50    1.00    --  107.46  56.00 128.44  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0694311000
_diffrn_orient_matrix_UB_12      0.0113399000
_diffrn_orient_matrix_UB_13      -0.1051119000
_diffrn_orient_matrix_UB_21      0.0486766000
_diffrn_orient_matrix_UB_22      0.1201478000
_diffrn_orient_matrix_UB_23      0.0280078000
_diffrn_orient_matrix_UB_31      0.0963400000
_diffrn_orient_matrix_UB_32      -0.0009764000
_diffrn_orient_matrix_UB_33      -0.0436349000
_diffrn_oxdiff_digest_frames     
;
01737243b541f54b9e3024d60c553787ed00031cdef
;
_diffrn_oxdiff_digest_hkl        
;
01730c1cfd3aa02b9f2970d500ac05baaea692
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8507
_reflns_number_total             9320
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00108(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         9320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.077
_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)+(0.0542P)²+0.4339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1006
_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), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C)
;
_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 0.68749(2) 0.79048(2) 0.26037(2) 0.04439(8) Uani 1 1 d . . . . .
P1 P 0.69504(3) 0.62644(3) 0.27594(3) 0.04271(10) Uani 1 1 d . . . . .
P2 P 0.59817(3) 0.87954(3) 0.33444(3) 0.04031(9) Uani 1 1 d . . . . .
Si1 Si 0.95547(4) 0.75106(5) 0.48409(4) 0.06329(14) Uani 1 1 d . . . . .
Si2 Si 0.37445(4) 0.81975(4) 0.08963(4) 0.05915(13) Uani 1 1 d . . . . .
N1 N 0.77725(15) 0.86329(13) 0.17449(14) 0.0641(4) Uani 1 1 d . . . . .
C1 C 0.82088(14) 0.64755(14) 0.48295(13) 0.0514(4) Uani 1 1 d . . . . .
C2 C 0.72071(13) 0.59444(12) 0.40604(12) 0.0465(3) Uani 1 1 d . . . . .
C3 C 0.63569(16) 0.51843(15) 0.42829(15) 0.0595(4) Uani 1 1 d . . . . .
H3 H 0.569819 0.483799 0.377052 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6484(2) 0.49402(18) 0.52585(18) 0.0746(6) Uani 1 1 d . . . . .
H4 H 0.590926 0.443778 0.539913 0.090 Uiso 1 1 calc R U . . .
C5 C 0.7450(2) 0.54366(19) 0.60109(17) 0.0746(6) Uani 1 1 d . . . . .
H5 H 0.754032 0.527054 0.666485 0.090 Uiso 1 1 calc R U . . .
C6 C 0.82958(17) 0.61883(17) 0.57968(15) 0.0639(5) Uani 1 1 d . . . . .
H6 H 0.895150 0.651789 0.631822 0.077 Uiso 1 1 calc R U . . .
C7 C 0.9910(2) 0.8595(2) 0.5905(2) 0.0916(7) Uani 1 1 d . . . . .
H7A H 0.936281 0.894902 0.576457 0.137 Uiso 1 1 calc R U . . .
H7B H 1.063090 0.908117 0.597219 0.137 Uiso 1 1 calc R U . . .
H7C H 0.991778 0.831290 0.652610 0.137 Uiso 1 1 calc R U . . .
C8 C 1.0633(2) 0.6841(3) 0.5077(2) 0.0984(9) Uani 1 1 d . . . . .
H8A H 1.060473 0.648519 0.565280 0.148 Uiso 1 1 calc R U . . .
H8B H 1.135648 0.735088 0.521047 0.148 Uiso 1 1 calc R U . . .
H8C H 1.049248 0.634260 0.448791 0.148 Uiso 1 1 calc R U . . .
C9 C 0.9589(2) 0.8155(3) 0.3697(2) 0.1186(13) Uani 1 1 d . . . . .
H9A H 0.948402 0.764328 0.313047 0.178 Uiso 1 1 calc R U . . .
H9B H 1.029672 0.868933 0.382696 0.178 Uiso 1 1 calc R U . . .
H9C H 0.900536 0.846435 0.354327 0.178 Uiso 1 1 calc R U . . .
C10 C 0.79240(13) 0.58079(12) 0.22675(12) 0.0467(3) Uani 1 1 d . . . . .
C11 C 0.84337(15) 0.51173(14) 0.27195(14) 0.0554(4) Uani 1 1 d . . . . .
H11 H 0.827956 0.486364 0.329290 0.067 Uiso 1 1 calc R U . . .
C12 C 0.91755(16) 0.48061(17) 0.23118(17) 0.0668(5) Uani 1 1 d . . . . .
H12 H 0.950494 0.433377 0.260866 0.080 Uiso 1 1 calc R U . . .
C13 C 0.94253(16) 0.51860(17) 0.14808(17) 0.0687(5) Uani 1 1 d . . . . .
H13 H 0.993959 0.498922 0.122764 0.082 Uiso 1 1 calc R U . . .
C14 C 0.89174(19) 0.58581(17) 0.10200(18) 0.0724(5) Uani 1 1 d . . . . .
H14 H 0.907352 0.610360 0.044426 0.087 Uiso 1 1 calc R U . . .
C15 C 0.81696(18) 0.61721(15) 0.14132(15) 0.0621(4) Uani 1 1 d . . . . .
H15 H 0.783049 0.663100 0.110024 0.074 Uiso 1 1 calc R U . . .
C16 C 0.55877(13) 0.53305(13) 0.20624(13) 0.0492(3) Uani 1 1 d . . . . .
C17 C 0.46401(15) 0.55815(15) 0.20921(16) 0.0595(4) Uani 1 1 d . . . . .
H17 H 0.471607 0.624050 0.240797 0.071 Uiso 1 1 calc R U . . .
C18 C 0.35884(16) 0.48673(17) 0.16601(16) 0.0672(5) Uani 1 1 d . . . . .
H18 H 0.296282 0.504636 0.168599 0.081 Uiso 1 1 calc R U . . .
C19 C 0.34691(18) 0.3898(2) 0.11952(19) 0.0807(6) Uani 1 1 d . . . . .
H19 H 0.276325 0.340879 0.092100 0.097 Uiso 1 1 calc R U . . .
C20 C 0.4397(2) 0.3646(2) 0.1133(2) 0.0948(8) Uani 1 1 d . . . . .
H20 H 0.431251 0.298961 0.080572 0.114 Uiso 1 1 calc R U . . .
C21 C 0.54541(17) 0.43647(16) 0.15537(18) 0.0715(5) Uani 1 1 d . . . . .
H21 H 0.607411 0.419500 0.149284 0.086 Uiso 1 1 calc R U . . .
C22 C 0.44839(12) 0.81633(11) 0.31780(12) 0.0433(3) Uani 1 1 d . . . . .
C23 C 0.36735(13) 0.79037(12) 0.22129(13) 0.0499(3) Uani 1 1 d . . . . .
C24 C 0.25723(15) 0.73713(16) 0.21906(16) 0.0650(5) Uani 1 1 d . . . . .
H24 H 0.201837 0.719567 0.156881 0.078 Uiso 1 1 calc R U . . .
C25 C 0.22754(16) 0.70976(16) 0.30457(19) 0.0704(5) Uani 1 1 d . . . . .
H25 H 0.153891 0.673274 0.299298 0.085 Uiso 1 1 calc R U . . .
C26 C 0.30693(16) 0.73654(15) 0.39715(17) 0.0645(5) Uani 1 1 d . . . . .
H26 H 0.287490 0.718844 0.455327 0.077 Uiso 1 1 calc R U . . .
C27 C 0.41648(14) 0.79015(13) 0.40396(14) 0.0527(4) Uani 1 1 d . . . . .
H27 H 0.469937 0.809109 0.467336 0.063 Uiso 1 1 calc R U . . .
C28 C 0.3185(3) 0.9302(2) 0.0653(2) 0.1001(8) Uani 1 1 d . . . . .
H28A H 0.248497 0.915280 0.079890 0.150 Uiso 1 1 calc R U . . .
H28B H 0.307824 0.939141 -0.004731 0.150 Uiso 1 1 calc R U . . .
H28C H 0.370264 0.993358 0.108164 0.150 Uiso 1 1 calc R U . . .
C29 C 0.5134(2) 0.8491(3) 0.06825(18) 0.0996(9) Uani 1 1 d . . . . .
H29A H 0.561210 0.915990 0.106695 0.149 Uiso 1 1 calc R U . . .
H29B H 0.505319 0.850641 -0.002798 0.149 Uiso 1 1 calc R U . . .
H29C H 0.545370 0.795858 0.089802 0.149 Uiso 1 1 calc R U . . .
C30 C 0.2829(2) 0.7011(2) -0.00351(18) 0.0881(7) Uani 1 1 d . . . . .
H30A H 0.309243 0.643082 0.011748 0.132 Uiso 1 1 calc R U . . .
H30B H 0.283911 0.713799 -0.070934 0.132 Uiso 1 1 calc R U . . .
H30C H 0.208089 0.685240 0.000532 0.132 Uiso 1 1 calc R U . . .
C31 C 0.60937(12) 1.01181(11) 0.30649(12) 0.0443(3) Uani 1 1 d . . . . .
C32 C 0.53359(15) 1.06067(14) 0.31912(15) 0.0580(4) Uani 1 1 d . . . . .
H32 H 0.472668 1.024888 0.339498 0.070 Uiso 1 1 calc R U . . .
C33 C 0.54853(19) 1.16322(16) 0.30136(19) 0.0733(5) Uani 1 1 d . . . . .
H33 H 0.497971 1.196282 0.310442 0.088 Uiso 1 1 calc R U . . .
C34 C 0.6383(2) 1.21596(15) 0.27029(18) 0.0729(5) Uani 1 1 d . . . . .
H34 H 0.647990 1.284533 0.258297 0.087 Uiso 1 1 calc R U . . .
C35 C 0.71346(18) 1.16768(15) 0.25696(16) 0.0663(5) Uani 1 1 d . . . . .
H35 H 0.773863 1.203509 0.235926 0.080 Uiso 1 1 calc R U . . .
C36 C 0.69927(14) 1.06626(13) 0.27477(14) 0.0524(4) Uani 1 1 d . . . . .
H36 H 0.750229 1.033781 0.265527 0.063 Uiso 1 1 calc R U . . .
C37 C 0.66311(12) 0.90057(12) 0.47239(12) 0.0454(3) Uani 1 1 d . . . . .
C38 C 0.67294(16) 0.81411(15) 0.51921(14) 0.0586(4) Uani 1 1 d . . . . .
H38 H 0.648823 0.748372 0.479767 0.070 Uiso 1 1 calc R U . . .
C39 C 0.71806(19) 0.82465(19) 0.62354(16) 0.0706(5) Uani 1 1 d . . . . .
H39 H 0.723112 0.766234 0.654020 0.085 Uiso 1 1 calc R U . . .
C40 C 0.75559(18) 0.9226(2) 0.68215(15) 0.0713(5) Uani 1 1 d . . . . .
H40 H 0.786040 0.930198 0.752254 0.086 Uiso 1 1 calc R U . . .
C41 C 0.74793(17) 1.00862(18) 0.63696(15) 0.0685(5) Uani 1 1 d . . . . .
H41 H 0.774111 1.074439 0.676612 0.082 Uiso 1 1 calc R U . . .
C42 C 0.70146(15) 0.99822(14) 0.53261(14) 0.0558(4) Uani 1 1 d . . . . .
H42 H 0.695970 1.056940 0.502854 0.067 Uiso 1 1 calc R U . . .
C43 C 0.8371(2) 0.90183(16) 0.13350(18) 0.0710(5) Uani 1 1 d . . . . .
C44 C 0.9165(3) 0.9515(3) 0.0815(3) 0.1335(15) Uani 1 1 d . . . . .
H44A H 0.879634 0.940988 0.009809 0.200 Uiso 1 1 calc R U . . .
H44B H 0.975520 0.921236 0.093282 0.200 Uiso 1 1 calc R U . . .
H44C H 0.946949 1.025226 0.107003 0.200 Uiso 1 1 calc R U . . .
F1 F 1.08467(17) 0.35182(15) 0.14622(17) 0.1231(6) Uani 1 1 d . . . . .
F2 F 0.97741(18) 0.22154(19) 0.01863(14) 0.1328(7) Uani 1 1 d . . . . .
F3 F 1.10374(17) 0.19387(17) 0.14539(19) 0.1340(7) Uani 1 1 d . . . . .
F4 F 0.95078(18) 0.2189(2) 0.16953(18) 0.1536(9) Uani 1 1 d . . . . .
B1 B 1.0285(2) 0.2461(2) 0.1206(2) 0.0764(7) 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
Cu1 P1 2.2688(4) . ?
Cu1 P2 2.2698(4) . ?
Cu1 N1 1.9951(15) . ?
P1 C2 1.8421(16) . ?
P1 C10 1.8261(15) . ?
P1 C16 1.8265(17) . ?
P2 C22 1.8469(15) . ?
P2 C31 1.8258(15) . ?
P2 C37 1.8333(16) . ?
Si1 C1 1.9042(18) . ?
Si1 C7 1.862(3) . ?
Si1 C8 1.863(3) . ?
Si1 C9 1.857(2) . ?
Si2 C23 1.9054(18) . ?
Si2 C28 1.859(3) . ?
Si2 C29 1.858(2) . ?
Si2 C30 1.858(2) . ?
N1 C43 1.116(2) . ?
C1 C2 1.409(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.397(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.389(2) . ?
C10 C15 1.386(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(2) . ?
C16 C21 1.379(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.415(2) . ?
C22 C27 1.395(2) . ?
C23 C24 1.407(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(2) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.384(2) . ?
C31 C36 1.392(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(2) . ?
C37 C42 1.389(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.451(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
F1 B1 1.375(4) . ?
F2 B1 1.360(3) . ?
F3 B1 1.361(3) . ?
F4 B1 1.346(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 128.091(16) . . ?
N1 Cu1 P1 113.64(5) . . ?
N1 Cu1 P2 118.22(5) . . ?
C2 P1 Cu1 115.79(5) . . ?
C10 P1 Cu1 119.52(5) . . ?
C10 P1 C2 103.53(7) . . ?
C10 P1 C16 103.97(7) . . ?
C16 P1 Cu1 108.20(5) . . ?
C16 P1 C2 104.26(7) . . ?
C22 P2 Cu1 118.18(5) . . ?
C31 P2 Cu1 117.13(5) . . ?
C31 P2 C22 104.66(7) . . ?
C31 P2 C37 103.25(7) . . ?
C37 P2 Cu1 107.72(5) . . ?
C37 P2 C22 104.22(7) . . ?
C7 Si1 C1 108.53(10) . . ?
C7 Si1 C8 110.17(13) . . ?
C8 Si1 C1 105.47(12) . . ?
C9 Si1 C1 118.54(10) . . ?
C9 Si1 C7 105.28(15) . . ?
C9 Si1 C8 108.78(16) . . ?
C28 Si2 C23 106.88(11) . . ?
C29 Si2 C23 116.47(10) . . ?
C29 Si2 C28 110.58(16) . . ?
C30 Si2 C23 107.44(10) . . ?
C30 Si2 C28 109.57(14) . . ?
C30 Si2 C29 105.75(13) . . ?
C43 N1 Cu1 172.30(19) . . ?
C2 C1 Si1 133.36(12) . . ?
C6 C1 Si1 110.06(14) . . ?
C6 C1 C2 116.54(16) . . ?
C1 C2 P1 121.63(12) . . ?
C3 C2 P1 118.12(14) . . ?
C3 C2 C1 120.20(16) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.78(19) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.97(19) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.61(18) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 118.6 . . ?
C5 C6 C1 122.9(2) . . ?
C5 C6 H6 118.6 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
C11 C10 P1 122.64(13) . . ?
C15 C10 P1 118.58(13) . . ?
C15 C10 C11 118.78(15) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.82(18) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.78(19) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.96(17) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.63(18) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 P1 118.45(13) . . ?
C21 C16 P1 122.97(13) . . ?
C21 C16 C17 118.49(17) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.05(18) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.87(19) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.1(2) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 P2 122.35(12) . . ?
C27 C22 P2 117.78(12) . . ?
C27 C22 C23 119.82(14) . . ?
C22 C23 Si2 132.70(12) . . ?
C24 C23 Si2 110.90(14) . . ?
C24 C23 C22 116.30(16) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.14(19) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.60(17) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.69(18) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.43(17) . . ?
C26 C27 H27 119.3 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 122.11(12) . . ?
C32 C31 C36 119.14(15) . . ?
C36 C31 P2 118.71(12) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.98(17) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.02(19) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.30(18) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.92(18) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.63(17) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 P2 118.40(13) . . ?
C42 C37 P2 123.12(13) . . ?
C42 C37 C38 118.47(16) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.00(18) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.06(19) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.55(19) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.32(18) . . ?
C41 C42 H42 119.8 . . ?
N1 C43 C44 179.0(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F2 B1 F1 109.9(2) . . ?
F2 B1 F3 108.5(3) . . ?
F3 B1 F1 108.4(2) . . ?
F4 B1 F1 109.9(3) . . ?
F4 B1 F2 108.8(2) . . ?
F4 B1 F3 111.3(2) . . ?

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 C2 C1 -63.70(14) . . . . ?
Cu1 P1 C2 C3 113.58(13) . . . . ?
Cu1 P1 C10 C11 147.22(13) . . . . ?
Cu1 P1 C10 C15 -32.29(16) . . . . ?
Cu1 P1 C16 C17 -38.05(16) . . . . ?
Cu1 P1 C16 C21 145.55(16) . . . . ?
Cu1 P2 C22 C23 -63.08(14) . . . . ?
Cu1 P2 C22 C27 114.30(11) . . . . ?
Cu1 P2 C31 C32 159.20(13) . . . . ?
Cu1 P2 C31 C36 -23.02(15) . . . . ?
Cu1 P2 C37 C38 -52.75(14) . . . . ?
Cu1 P2 C37 C42 128.22(13) . . . . ?
P1 C2 C3 C4 -177.37(16) . . . . ?
P1 C10 C11 C12 -179.46(14) . . . . ?
P1 C10 C15 C14 179.09(16) . . . . ?
P1 C16 C17 C18 -173.93(16) . . . . ?
P1 C16 C21 C20 173.0(2) . . . . ?
P2 C22 C23 Si2 -7.6(2) . . . . ?
P2 C22 C23 C24 176.49(13) . . . . ?
P2 C22 C27 C26 -175.78(14) . . . . ?
P2 C31 C32 C33 177.00(16) . . . . ?
P2 C31 C36 C35 -177.30(15) . . . . ?
P2 C37 C38 C39 -177.96(15) . . . . ?
P2 C37 C42 C41 178.76(14) . . . . ?
Si1 C1 C2 P1 -4.7(2) . . . . ?
Si1 C1 C2 C3 178.11(14) . . . . ?
Si1 C1 C6 C5 -178.84(18) . . . . ?
Si2 C23 C24 C25 -177.47(17) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 P1 C10 C11 16.64(16) . . . . ?
C2 P1 C10 C15 -162.86(15) . . . . ?
C2 P1 C16 C17 85.73(15) . . . . ?
C2 P1 C16 C21 -90.67(18) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C6 C1 C2 P1 178.02(13) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C10 P1 C2 C1 69.07(14) . . . . ?
C10 P1 C2 C3 -113.65(14) . . . . ?
C10 P1 C16 C17 -166.09(15) . . . . ?
C10 P1 C16 C21 17.51(19) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C10 C15 C14 -0.4(3) . . . . ?
C11 C12 C13 C14 -2.0(3) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C16 P1 C2 C1 177.57(13) . . . . ?
C16 P1 C2 C3 -5.15(15) . . . . ?
C16 P1 C10 C11 -92.08(15) . . . . ?
C16 P1 C10 C15 88.42(15) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C16 C21 C20 -3.4(3) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C18 C19 C20 C21 1.1(5) . . . . ?
C19 C20 C21 C16 1.7(4) . . . . ?
C21 C16 C17 C18 2.6(3) . . . . ?
C22 P2 C31 C32 26.17(16) . . . . ?
C22 P2 C31 C36 -156.05(13) . . . . ?
C22 P2 C37 C38 73.57(14) . . . . ?
C22 P2 C37 C42 -105.46(14) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C22 C27 C26 1.7(2) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C25 C26 C27 C22 -1.0(3) . . . . ?
C27 C22 C23 Si2 175.12(13) . . . . ?
C27 C22 C23 C24 -0.8(2) . . . . ?
C31 P2 C22 C23 69.36(14) . . . . ?
C31 P2 C22 C27 -113.26(13) . . . . ?
C31 P2 C37 C38 -177.29(13) . . . . ?
C31 P2 C37 C42 3.68(15) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C36 C31 C32 C33 -0.8(3) . . . . ?
C37 P2 C22 C23 177.46(12) . . . . ?
C37 P2 C22 C27 -5.16(14) . . . . ?
C37 P2 C31 C32 -82.64(15) . . . . ?
C37 P2 C31 C36 95.14(14) . . . . ?
C37 C38 C39 C40 -1.0(3) . . . . ?
C38 C37 C42 C41 -0.3(3) . . . . ?
C38 C39 C40 C41 0.1(3) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C40 C41 C42 C37 -0.7(3) . . . . ?
C42 C37 C38 C39 1.1(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.768

# END
####################################################################### 
# 
# 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_ska-ad-ak-144
_database_code_depnum_ccdc_archive 'CCDC 2264785'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_ska-ad-ak-144       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01556 Ang.
RESPONSE: Data collected at room temperature.
;
# Added during the CSD deposition process: Tuesday 23 May 2023 10:31 AM
# end Validation Reply Form

_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H69 Cu1 P3 S3 Si3, B1 F4'
_chemical_formula_sum            'C63 H69 B Cu F4 P3 S3 Si3'
_chemical_formula_weight         1249.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Cu P S Si'
_chemical_oxdiff_usercomment     'colourless flacks'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   15.64330(10)
_cell_length_b                   15.64330(10)
_cell_length_c                   16.00190(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3391.24(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14710
_cell_measurement_temperature    297.1(3)
_cell_measurement_theta_max      79.0100
_cell_measurement_theta_min      4.2660
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18846
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.287
_diffrn_reflns_theta_min         4.276
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.8556
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -25.00   0.50    0.50    --  -38.50 -61.00  24.00  152
  2  ω    -40.00  23.00   0.50    0.50    --  -38.50  61.00 162.00  126
  3  ω     25.00  50.00   0.50    0.50    --   49.56 -61.00  24.00   50
  4  ω     74.00  99.00   0.50    0.50    --   49.56  61.00 162.00   50
  5  ω     48.00 113.00   0.50    1.00    --  111.00 -61.00  24.00  130
  6  ω    141.00 173.00   0.50    1.00    --  111.00  61.00 162.00   64
  7  ω    -16.00  53.00   0.50    0.50    --   49.56 -37.00  30.00  138
  8  ω     46.00 115.00   0.50    0.50    --   49.56  37.00 -90.00  138
  9  ω    139.00 172.00   0.50    1.00    --  111.00 111.00   0.00   66
 10  ω     45.00 113.00   0.50    1.00    --  111.00 -30.00-120.00  136
 11  ω    113.00 154.00   0.50    1.00    --  111.00  77.00 -90.00   82
 12  ω    104.00 177.00   0.50    1.00    --  111.00 111.00  30.00  146
 13  ω    142.00 176.00   0.50    1.00    --  111.00  45.00   0.00   68
 14  ω    108.00 137.00   0.50    1.00    --  111.00  45.00   0.00   58
 15  ω     48.00 109.00   0.50    1.00    --  111.00-111.00-150.00  122
 16  ω     44.00  93.00   0.50    1.00    --  111.00-111.00  60.00   98
 17  ω    104.00 136.00   0.50    1.00    --  111.00 111.00   0.00   64
 18  ω     43.00 102.00   0.50    1.00    --  111.00 -94.00-150.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1049265000
_diffrn_orient_matrix_UB_12      0.0146619000
_diffrn_orient_matrix_UB_13      -0.0037837000
_diffrn_orient_matrix_UB_21      0.0287781000
_diffrn_orient_matrix_UB_22      0.0814380000
_diffrn_orient_matrix_UB_23      -0.0661329000
_diffrn_orient_matrix_UB_31      0.0330372000
_diffrn_orient_matrix_UB_32      0.0779789000
_diffrn_orient_matrix_UB_33      0.0698501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.767
_reflns_Friedel_fraction_max     0.723
_reflns_number_gt                4177
_reflns_number_total             4234
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1416P)²+3.4947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2097
_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), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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
S1 S -0.35753(13) -0.53665(13) -0.46538(14) 0.0495(5) Uani 1 1 d . . . . .
P1 P -0.24707(12) -0.42498(12) -0.52597(12) 0.0411(4) Uani 1 1 d . . . . .
Si1 Si -0.15943(18) -0.3914(2) -0.30786(16) 0.0596(6) Uani 1 1 d . . . . .
C1 C -0.1251(5) -0.4024(5) -0.4950(5) 0.0451(15) Uani 1 1 d . . . . .
C2 C -0.0954(5) -0.3905(6) -0.4111(5) 0.0487(16) Uani 1 1 d . . . . .
C3 C -0.0021(6) -0.3801(7) -0.3964(6) 0.0598(19) Uani 1 1 d . . . . .
H3 H 0.021422 -0.370385 -0.341863 0.072 Uiso 1 1 calc R U . . .
C4 C 0.0560(6) -0.3838(7) -0.4592(8) 0.065(2) Uani 1 1 d . . . . .
H4 H 0.116576 -0.378097 -0.446209 0.078 Uiso 1 1 calc R U . . .
C5 C 0.0259(7) -0.3957(7) -0.5393(7) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.065863 -0.397294 -0.581583 0.077 Uiso 1 1 calc R U . . .
C6 C -0.0657(6) -0.4056(6) -0.5582(6) 0.0517(17) Uani 1 1 d . . . . .
H6 H -0.087123 -0.414472 -0.613425 0.062 Uiso 1 1 calc R U . . .
C7 C -0.0614(11) -0.2943(14) -0.2405(9) 0.107(5) Uani 1 1 d . . . . .
H7A H -0.012648 -0.312562 -0.227668 0.161 Uiso 1 1 calc R U . . .
H7B H -0.090367 -0.288154 -0.189682 0.161 Uiso 1 1 calc R U . . .
H7C H -0.030669 -0.232405 -0.269696 0.161 Uiso 1 1 calc R U . . .
C8 C -0.2604(11) -0.3601(13) -0.3064(10) 0.097(4) Uani 1 1 d . . . . .
H8A H -0.236328 -0.295436 -0.329675 0.146 Uiso 1 1 calc R U . . .
H8B H -0.281370 -0.361077 -0.249883 0.146 Uiso 1 1 calc R U . . .
H8C H -0.315157 -0.407593 -0.338995 0.146 Uiso 1 1 calc R U . . .
C9 C -0.1993(12) -0.5125(12) -0.2597(10) 0.099(4) Uani 1 1 d . . . . .
H9A H -0.257630 -0.561970 -0.287374 0.149 Uiso 1 1 calc R U . . .
H9B H -0.213341 -0.510197 -0.201625 0.149 Uiso 1 1 calc R U . . .
H9C H -0.147697 -0.528386 -0.265047 0.149 Uiso 1 1 calc R U . . .
C10 C -0.2508(5) -0.3121(5) -0.5128(5) 0.0466(15) Uani 1 1 d . . . . .
C11 C -0.3399(6) -0.3138(6) -0.5230(6) 0.0538(18) Uani 1 1 d . . . . .
H11 H -0.397114 -0.373877 -0.532170 0.065 Uiso 1 1 calc R U . . .
C12 C -0.3454(7) -0.2292(8) -0.5198(7) 0.064(2) Uani 1 1 d . . . . .
H12 H -0.405382 -0.231621 -0.528412 0.077 Uiso 1 1 calc R U . . .
C13 C -0.2603(8) -0.1394(7) -0.5034(8) 0.072(3) Uani 1 1 d . . . . .
H13 H -0.263175 -0.081511 -0.500729 0.086 Uiso 1 1 calc R U . . .
C14 C -0.1704(8) -0.1368(7) -0.4911(11) 0.087(4) Uani 1 1 d . . . . .
H14 H -0.113753 -0.077247 -0.479171 0.105 Uiso 1 1 calc R U . . .
C15 C -0.1655(7) -0.2224(7) -0.4966(9) 0.073(3) Uani 1 1 d . . . . .
H15 H -0.105419 -0.220162 -0.489585 0.088 Uiso 1 1 calc R U . . .
C16 C -0.2624(6) -0.4412(6) -0.6372(6) 0.0536(18) Uani 1 1 d . . . . .
C17 C -0.2056(8) -0.3644(8) -0.6923(7) 0.065(2) Uani 1 1 d . . . . .
H17 H -0.156454 -0.304120 -0.671681 0.078 Uiso 1 1 calc R U . . .
C18 C -0.2221(11) -0.3776(11) -0.7780(8) 0.085(3) Uani 1 1 d . . . . .
H18 H -0.183563 -0.325802 -0.814131 0.101 Uiso 1 1 calc R U . . .
C19 C -0.2946(14) -0.4659(12) -0.8101(8) 0.097(4) Uani 1 1 d . . . . .
H19 H -0.305954 -0.474347 -0.867372 0.117 Uiso 1 1 calc R U . . .
C20 C -0.3503(14) -0.5423(13) -0.7548(9) 0.105(5) Uani 1 1 d . . . . .
H20 H -0.399774 -0.602546 -0.775229 0.125 Uiso 1 1 calc R U . . .
C21 C -0.3335(9) -0.5301(8) -0.6706(7) 0.073(3) Uani 1 1 d . . . . .
H21 H -0.370720 -0.582860 -0.634997 0.087 Uiso 1 1 calc R U . . .
F2 F -0.5902(10) -0.3386(14) -0.5354(15) 0.212(8) Uani 1 1 d . . . A 1
B2 B -0.666667 -0.333333 -0.5140(12) 0.058(4) Uani 1 3 d S T P . .
F3 F -0.666667 -0.333333 -0.4316(14) 0.28(2) Uani 1 3 d S T P A .
Cu1A Cu -0.333333 -0.666667 -0.47612(12) 0.0452(4) Uani 1 3 d S T P B 1


_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
S1 P1 1.990(2) . ?
S1 Cu1A 2.2538(17) . ?
P1 C1 1.826(7) . ?
P1 C10 1.808(7) . ?
P1 C16 1.797(9) . ?
Si1 C2 1.928(9) . ?
Si1 C7 1.868(13) . ?
Si1 C8 1.874(12) . ?
Si1 C9 1.840(15) . ?
C1 C2 1.403(11) . ?
C1 C6 1.393(11) . ?
C2 C3 1.405(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.345(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(12) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.389(10) . ?
C10 C15 1.395(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(13) . ?
C16 C21 1.382(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.38(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.39(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(18) . ?
C21 H21 0.9300 . ?
F2 B2 1.286(13) . ?
B2 F3 1.32(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 S1 Cu1A 106.92(10) . . ?
C1 P1 S1 113.7(3) . . ?
C10 P1 S1 111.3(3) . . ?
C10 P1 C1 108.7(3) . . ?
C16 P1 S1 111.3(3) . . ?
C16 P1 C1 110.4(4) . . ?
C16 P1 C10 100.7(4) . . ?
C7 Si1 C2 106.0(6) . . ?
C7 Si1 C8 103.7(7) . . ?
C8 Si1 C2 120.7(6) . . ?
C9 Si1 C2 105.9(6) . . ?
C9 Si1 C7 108.3(8) . . ?
C9 Si1 C8 111.6(8) . . ?
C2 C1 P1 122.1(6) . . ?
C6 C1 P1 116.6(6) . . ?
C6 C1 C2 121.1(7) . . ?
C1 C2 Si1 133.0(6) . . ?
C1 C2 C3 115.6(7) . . ?
C3 C2 Si1 111.3(6) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.9(9) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(9) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.3(8) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
C11 C10 P1 119.3(6) . . ?
C11 C10 C15 119.1(7) . . ?
C15 C10 P1 121.5(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(8) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(8) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(8) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(9) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 119.9(8) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 P1 121.5(7) . . ?
C21 C16 P1 120.6(7) . . ?
C21 C16 C17 117.9(9) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(11) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(12) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.3(12) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(14) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.6(12) . . ?
C20 C21 H21 119.2 . . ?
F2 B2 F2 113.2(12) 2_455 3_445 ?
F2 B2 F2 113.2(12) 2_455 . ?
F2 B2 F2 113.2(12) 3_445 . ?
F2 B2 F3 105.4(14) . . ?
F2 B2 F3 105.4(14) 2_455 . ?
F2 B2 F3 105.4(14) 3_445 . ?
S1 Cu1A S1 119.42(2) 3_545 2_445 ?
S1 Cu1A S1 119.42(2) 2_445 . ?
S1 Cu1A S1 119.42(2) 3_545 . ?

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
S1 P1 C1 C2 -51.9(6) . . . . ?
S1 P1 C1 C6 122.9(5) . . . . ?
S1 P1 C10 C11 -46.5(8) . . . . ?
S1 P1 C10 C15 136.6(8) . . . . ?
S1 P1 C16 C17 167.2(7) . . . . ?
S1 P1 C16 C21 -10.8(9) . . . . ?
P1 C1 C2 Si1 -0.5(10) . . . . ?
P1 C1 C2 C3 175.9(6) . . . . ?
P1 C1 C6 C5 -175.7(6) . . . . ?
P1 C10 C11 C12 -175.1(8) . . . . ?
P1 C10 C15 C14 176.8(11) . . . . ?
P1 C16 C17 C18 -177.0(8) . . . . ?
P1 C16 C21 C20 176.1(11) . . . . ?
Si1 C2 C3 C4 175.6(7) . . . . ?
C1 P1 C10 C11 -172.4(7) . . . . ?
C1 P1 C10 C15 10.7(10) . . . . ?
C1 P1 C16 C17 -65.5(8) . . . . ?
C1 P1 C16 C21 116.5(8) . . . . ?
C1 C2 C3 C4 -1.6(13) . . . . ?
C2 C1 C6 C5 -0.9(11) . . . . ?
C2 C3 C4 C5 1.4(14) . . . . ?
C3 C4 C5 C6 -0.9(14) . . . . ?
C4 C5 C6 C1 0.6(13) . . . . ?
C6 C1 C2 Si1 -175.1(6) . . . . ?
C6 C1 C2 C3 1.3(11) . . . . ?
C10 P1 C1 C2 72.6(7) . . . . ?
C10 P1 C1 C6 -112.6(6) . . . . ?
C10 P1 C16 C17 49.2(8) . . . . ?
C10 P1 C16 C21 -128.8(8) . . . . ?
C10 C11 C12 C13 -2.0(16) . . . . ?
C11 C10 C15 C14 -0.2(18) . . . . ?
C11 C12 C13 C14 0.4(18) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C10 -1(2) . . . . ?
C15 C10 C11 C12 1.8(15) . . . . ?
C16 P1 C1 C2 -177.8(6) . . . . ?
C16 P1 C1 C6 -3.0(7) . . . . ?
C16 P1 C10 C11 71.6(8) . . . . ?
C16 P1 C10 C15 -105.4(9) . . . . ?
C16 C17 C18 C19 0.2(18) . . . . ?
C17 C16 C21 C20 -2.0(17) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C16 2(2) . . . . ?
C21 C16 C17 C18 1.1(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.266 157.0 41.6 '3 H2O'
2 0.000 0.000 0.766 157.0 41.7 '3 H2O'
3 0.059 0.481 0.324 18.6 1.1 ?
4 -0.059 0.422 0.824 18.6 1.0 ?
5 0.422 0.941 0.324 18.6 1.1 ?
6 0.481 0.059 0.824 18.6 1.0 ?
7 0.519 0.578 0.324 18.6 1.1 ?
8 0.578 0.519 0.824 18.6 1.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Mounted on the nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.202
_oxdiff_exptl_absorpt_empirical_full_min 0.573
####################################################################### 
# 
# 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 
# 
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# Please retain this information to preserve the provenance of 
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data_ska-ad-ak-111_auto
_database_code_depnum_ccdc_archive 'CCDC 2264791'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H46 Cl2 Cu2 P2 Si2'
_chemical_formula_sum            'C42 H46 Cl2 Cu2 P2 Si2'
_chemical_formula_weight         866.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P Cl Cu Si'
_chemical_oxdiff_usercomment     'colourless block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   16.3025(2)
_cell_length_b                   16.1615(2)
_cell_length_c                   17.2690(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.546(2)
_cell_angle_gamma                90
_cell_volume                     4105.11(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27714
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.7480
_cell_measurement_theta_min      3.9360
_shelx_estimated_absorpt_T_max   0.488
_shelx_estimated_absorpt_T_min   0.381
_exptl_absorpt_coefficient_mu    3.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33570
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.055
_diffrn_reflns_theta_min         3.941
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9734
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00   7.00   0.50    0.20    --  -38.50 109.00 -22.00  174
  2  ω     14.00  91.00   0.50    0.20    --   49.56-109.00-118.00  154
  3  ω     38.00 108.00   0.50    0.30    --  107.46-109.00-118.00  140
  4  ω    103.00 177.00   0.50    0.30    --  107.46 109.00 -22.00  148
  5  ω    -42.00  28.00   0.50    0.20    --  -38.50  37.00-120.00  140
  6  ω   -105.00 -35.00   0.50    0.20    --  -38.50 -37.00 -90.00  140
  7  ω     38.00 113.00   0.50    0.20    --   49.56  57.00  60.00  150
  8  ω     46.00 116.00   0.50    0.20    --   49.56  37.00-150.00  140
  9  ω     97.00 172.00   0.50    0.30    --  107.46 125.00 -60.00  150
 10  ω     39.00 107.00   0.50    0.30    --  107.46 -94.00 -90.00  136
 11  ω     39.00 111.00   0.50    0.30    --  107.46 -30.00-180.00  144
 12  ω    111.00 157.00   0.50    0.30    --  107.46  45.00 120.00   92
 13  ω    113.00 172.00   0.50    0.30    --  107.46  45.00 150.00  118
 14  ω     46.00  72.00   0.50    0.30    --  107.46-125.00  60.00   52
 15  ω     49.00 103.00   0.50    0.30    --  107.46 -94.00 -60.00  108
 16  ω     43.00  81.00   0.50    0.30    --  107.46 -77.00 -60.00   76
 17  ω     83.00 126.00   0.50    0.30    --  107.46 -77.00 -60.00   86
 18  ω     51.00 112.00   0.50    0.30    --  107.46 -45.00  60.00  122
 19  ω    100.00 156.00   0.50    0.30    --  107.46 125.00-180.00  112
 20  ω    131.00 156.00   0.50    0.30    --  107.46  77.00-180.00   50
 21  ω     43.00  98.00   0.50    0.30    --  107.46 -45.00  30.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0600527000
_diffrn_orient_matrix_UB_12      -0.0292867000
_diffrn_orient_matrix_UB_13      0.0432842000
_diffrn_orient_matrix_UB_21      0.0012850000
_diffrn_orient_matrix_UB_22      0.0880470000
_diffrn_orient_matrix_UB_23      0.0346307000
_diffrn_orient_matrix_UB_31      -0.0858085000
_diffrn_orient_matrix_UB_32      0.0217609000
_diffrn_orient_matrix_UB_33      -0.0819342000
_diffrn_oxdiff_digest_frames     
;
01c0c9d650dcb10e99cd660a77a112fb900254265ec
;
_diffrn_oxdiff_digest_hkl        
;
01ec757db3f4b99f712189ab9e5ec6eb2619e2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8135
_reflns_number_total             8580
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.034
_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)+(0.0432P)²+2.8021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0808
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C40(H40a,H40b,
 H40c), C41(H41a,H41b,H41c), C42(H42a,H42b,H42c)
;
_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 0.38957(2) 0.34261(2) 0.73811(2) 0.01447(7) Uani 1 1 d . . . . .
Cu2 Cu 0.57067(2) 0.30875(2) 0.73755(2) 0.01425(7) Uani 1 1 d . . . . .
Cl1 Cl 0.50049(3) 0.43213(2) 0.73930(2) 0.01610(9) Uani 1 1 d . . . . .
Cl2 Cl 0.47291(3) 0.22180(2) 0.76083(3) 0.01849(9) Uani 1 1 d . . . . .
P1 P 0.24560(3) 0.35387(2) 0.70923(2) 0.01141(9) Uani 1 1 d . . . . .
P2 P 0.67567(3) 0.27828(2) 0.69624(2) 0.01090(9) Uani 1 1 d . . . . .
Si1 Si 0.35551(3) 0.32338(3) 0.93454(3) 0.01574(10) Uani 1 1 d . . . . .
Si2 Si 0.78405(3) 0.23278(3) 0.91779(3) 0.01493(10) Uani 1 1 d . . . . .
C1 C 0.18624(10) 0.25560(10) 0.69681(10) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.11766(11) 0.24370(11) 0.72377(10) 0.0160(3) Uani 1 1 d . . . . .
H2 H 0.097916 0.288720 0.746852 0.019 Uiso 1 1 calc R U . . .
C3 C 0.07824(12) 0.16609(12) 0.71688(11) 0.0193(3) Uani 1 1 d . . . . .
H3 H 0.032292 0.158121 0.736112 0.023 Uiso 1 1 calc R U . . .
C4 C 0.10560(12) 0.10032(11) 0.68212(11) 0.0200(3) Uani 1 1 d . . . . .
H4 H 0.078674 0.047353 0.677723 0.024 Uiso 1 1 calc R U . . .
C5 C 0.17262(12) 0.11215(11) 0.65369(11) 0.0196(3) Uani 1 1 d . . . . .
H5 H 0.190528 0.067486 0.628624 0.024 Uiso 1 1 calc R U . . .
C6 C 0.21336(11) 0.18897(11) 0.66186(10) 0.0153(3) Uani 1 1 d . . . . .
H6 H 0.260091 0.196344 0.643533 0.018 Uiso 1 1 calc R U . . .
C7 C 0.18470(11) 0.40578(10) 0.60600(10) 0.0136(3) Uani 1 1 d . . . . .
C8 C 0.10285(11) 0.37602(11) 0.54185(11) 0.0174(3) Uani 1 1 d . . . . .
H8 H 0.076927 0.326356 0.550750 0.021 Uiso 1 1 calc R U . . .
C9 C 0.05960(12) 0.41923(12) 0.46518(11) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.004556 0.398572 0.421460 0.025 Uiso 1 1 calc R U . . .
C10 C 0.09642(12) 0.49229(12) 0.45223(11) 0.0194(3) Uani 1 1 d . . . . .
H10 H 0.065826 0.522213 0.400237 0.023 Uiso 1 1 calc R U . . .
C11 C 0.17778(12) 0.52182(11) 0.51497(11) 0.0182(3) Uani 1 1 d . . . . .
H11 H 0.203158 0.571699 0.505812 0.022 Uiso 1 1 calc R U . . .
C12 C 0.22218(12) 0.47835(11) 0.59130(11) 0.0178(3) Uani 1 1 d . . . . .
H12 H 0.278474 0.498187 0.633772 0.021 Uiso 1 1 calc R U . . .
C13 C 0.25514(10) 0.39485(10) 0.87311(10) 0.0142(3) Uani 1 1 d . . . . .
C14 C 0.22222(11) 0.43942(11) 0.92376(11) 0.0181(3) Uani 1 1 d . . . . .
H14 H 0.248073 0.429130 0.983770 0.022 Uiso 1 1 calc R U . . .
C15 C 0.15319(12) 0.49808(12) 0.88944(12) 0.0201(3) Uani 1 1 d . . . . .
H15 H 0.133109 0.527087 0.925953 0.024 Uiso 1 1 calc R U . . .
C16 C 0.11394(11) 0.51407(11) 0.80238(12) 0.0187(3) Uani 1 1 d . . . . .
H16 H 0.067184 0.554308 0.778670 0.022 Uiso 1 1 calc R U . . .
C17 C 0.14371(11) 0.47055(11) 0.74984(11) 0.0160(3) Uani 1 1 d . . . . .
H17 H 0.116465 0.481119 0.689862 0.019 Uiso 1 1 calc R U . . .
C18 C 0.21300(10) 0.41147(10) 0.78353(10) 0.0127(3) Uani 1 1 d . . . . .
C19 C 0.79494(11) 0.30488(10) 0.76264(10) 0.0131(3) Uani 1 1 d . . . . .
C20 C 0.83773(11) 0.28338(10) 0.85086(10) 0.0139(3) Uani 1 1 d . . . . .
C21 C 0.93058(11) 0.30326(11) 0.89519(11) 0.0183(3) Uani 1 1 d . . . . .
H21 H 0.961847 0.288515 0.954033 0.022 Uiso 1 1 calc R U . . .
C22 C 0.97836(11) 0.34358(11) 0.85637(12) 0.0210(4) Uani 1 1 d . . . . .
H22 H 1.040858 0.356445 0.888711 0.025 Uiso 1 1 calc R U . . .
C23 C 0.93486(12) 0.36484(12) 0.77087(12) 0.0208(4) Uani 1 1 d . . . . .
H23 H 0.967098 0.392828 0.744171 0.025 Uiso 1 1 calc R U . . .
C24 C 0.84360(12) 0.34515(11) 0.72384(11) 0.0174(3) Uani 1 1 d . . . . .
H24 H 0.813910 0.359183 0.664700 0.021 Uiso 1 1 calc R U . . .
C25 C 0.64713(11) 0.33145(11) 0.59427(10) 0.0148(3) Uani 1 1 d . . . . .
C26 C 0.62618(12) 0.41564(12) 0.58935(12) 0.0224(4) Uani 1 1 d . . . . .
H26 H 0.628339 0.443975 0.638395 0.027 Uiso 1 1 calc R U . . .
C27 C 0.60214(13) 0.45789(13) 0.51248(14) 0.0297(4) Uani 1 1 d . . . . .
H27 H 0.589088 0.515404 0.509466 0.036 Uiso 1 1 calc R U . . .
C28 C 0.59709(13) 0.41651(14) 0.44008(13) 0.0298(5) Uani 1 1 d . . . . .
H28 H 0.579627 0.445427 0.387450 0.036 Uiso 1 1 calc R U . . .
C29 C 0.61754(13) 0.33319(14) 0.44481(12) 0.0264(4) Uani 1 1 d . . . . .
H29 H 0.614434 0.304923 0.395388 0.032 Uiso 1 1 calc R U . . .
C30 C 0.64268(11) 0.29044(12) 0.52167(11) 0.0186(3) Uani 1 1 d . . . . .
H30 H 0.656831 0.233165 0.524582 0.022 Uiso 1 1 calc R U . . .
C31 C 0.68076(11) 0.17000(10) 0.66935(10) 0.0133(3) Uani 1 1 d . . . . .
C32 C 0.59909(12) 0.12570(11) 0.63357(11) 0.0183(3) Uani 1 1 d . . . . .
H32 H 0.543720 0.152132 0.624823 0.022 Uiso 1 1 calc R U . . .
C33 C 0.59868(13) 0.04319(12) 0.61080(12) 0.0236(4) Uani 1 1 d . . . . .
H33 H 0.542994 0.013542 0.585526 0.028 Uiso 1 1 calc R U . . .
C34 C 0.67993(14) 0.00413(12) 0.62509(12) 0.0250(4) Uani 1 1 d . . . . .
H34 H 0.679630 -0.052393 0.609870 0.030 Uiso 1 1 calc R U . . .
C35 C 0.76122(13) 0.04702(12) 0.66132(12) 0.0221(4) Uani 1 1 d . . . . .
H35 H 0.816617 0.019858 0.671460 0.026 Uiso 1 1 calc R U . . .
C36 C 0.76172(12) 0.13015(11) 0.68291(11) 0.0165(3) Uani 1 1 d . . . . .
H36 H 0.817455 0.159818 0.706973 0.020 Uiso 1 1 calc R U . . .
C37 C 0.34170(12) 0.21604(11) 0.89122(11) 0.0205(4) Uani 1 1 d . . . . .
H37A H 0.280883 0.195572 0.879518 0.031 Uiso 1 1 calc R U . . .
H37B H 0.387629 0.180005 0.933421 0.031 Uiso 1 1 calc R U . . .
H37C H 0.349314 0.216120 0.837945 0.031 Uiso 1 1 calc R U . . .
C38 C 0.46243(11) 0.37311(13) 0.94255(11) 0.0221(4) Uani 1 1 d . . . . .
H38A H 0.457767 0.382878 0.884785 0.033 Uiso 1 1 calc R U . . .
H38B H 0.514156 0.336562 0.974090 0.033 Uiso 1 1 calc R U . . .
H38C H 0.471420 0.425947 0.972975 0.033 Uiso 1 1 calc R U . . .
C39 C 0.36595(13) 0.31197(14) 1.04641(12) 0.0274(4) Uani 1 1 d . . . . .
H39A H 0.380642 0.365750 1.075424 0.041 Uiso 1 1 calc R U . . .
H39B H 0.414387 0.272355 1.078117 0.041 Uiso 1 1 calc R U . . .
H39C H 0.308270 0.291837 1.044192 0.041 Uiso 1 1 calc R U . . .
C40 C 0.70918(13) 0.30960(12) 0.93787(11) 0.0226(4) Uani 1 1 d . . . . .
H40A H 0.746894 0.352366 0.977447 0.034 Uiso 1 1 calc R U . . .
H40B H 0.673405 0.281286 0.963172 0.034 Uiso 1 1 calc R U . . .
H40C H 0.668127 0.335295 0.883481 0.034 Uiso 1 1 calc R U . . .
C41 C 0.87781(13) 0.20456(13) 1.02448(12) 0.0270(4) Uani 1 1 d . . . . .
H41A H 0.924038 0.172321 1.015738 0.041 Uiso 1 1 calc R U . . .
H41B H 0.853021 0.171516 1.057030 0.041 Uiso 1 1 calc R U . . .
H41C H 0.905421 0.255091 1.056493 0.041 Uiso 1 1 calc R U . . .
C42 C 0.72167(12) 0.13529(11) 0.87049(11) 0.0200(3) Uani 1 1 d . . . . .
H42A H 0.663332 0.148586 0.822320 0.030 Uiso 1 1 calc R U . . .
H42B H 0.710848 0.104785 0.914256 0.030 Uiso 1 1 calc R U . . .
H42C H 0.758009 0.101194 0.850010 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
Cu1 Cu2 3.0067(3) . ?
Cu1 Cl1 2.3089(4) . ?
Cu1 Cl2 2.3135(5) . ?
Cu1 P1 2.1867(4) . ?
Cu2 Cl1 2.3056(4) . ?
Cu2 Cl2 2.2867(4) . ?
Cu2 P2 2.1759(4) . ?
P1 C1 1.8236(17) . ?
P1 C7 1.8278(16) . ?
P1 C18 1.8393(16) . ?
P2 C19 1.8324(16) . ?
P2 C25 1.8300(17) . ?
P2 C31 1.8216(17) . ?
Si1 C13 1.9079(17) . ?
Si1 C37 1.864(2) . ?
Si1 C38 1.8697(18) . ?
Si1 C39 1.8739(19) . ?
Si2 C20 1.9086(17) . ?
Si2 C40 1.8751(19) . ?
Si2 C41 1.8736(18) . ?
Si2 C42 1.8621(19) . ?
C1 C2 1.397(2) . ?
C1 C6 1.396(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(2) . ?
C7 C12 1.395(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(2) . ?
C13 C18 1.421(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(2) . ?
C19 C20 1.418(2) . ?
C19 C24 1.400(2) . ?
C20 C21 1.407(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(2) . ?
C25 C30 1.392(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(2) . ?
C31 C36 1.395(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cu2 49.292(11) . . ?
Cl1 Cu1 Cl2 97.294(16) . . ?
Cl2 Cu1 Cu2 48.801(11) . . ?
P1 Cu1 Cu2 166.735(16) . . ?
P1 Cu1 Cl1 135.184(18) . . ?
P1 Cu1 Cl2 127.086(18) . . ?
Cl1 Cu2 Cu1 49.388(11) . . ?
Cl2 Cu2 Cu1 49.574(12) . . ?
Cl2 Cu2 Cl1 98.151(16) . . ?
P2 Cu2 Cu1 162.668(15) . . ?
P2 Cu2 Cl1 131.683(18) . . ?
P2 Cu2 Cl2 128.684(19) . . ?
Cu2 Cl1 Cu1 81.320(15) . . ?
Cu2 Cl2 Cu1 81.625(15) . . ?
C1 P1 Cu1 114.66(5) . . ?
C1 P1 C7 104.33(7) . . ?
C1 P1 C18 102.97(7) . . ?
C7 P1 Cu1 109.80(5) . . ?
C7 P1 C18 104.43(7) . . ?
C18 P1 Cu1 119.19(5) . . ?
C19 P2 Cu2 120.95(5) . . ?
C25 P2 Cu2 107.44(5) . . ?
C25 P2 C19 104.65(7) . . ?
C31 P2 Cu2 115.45(5) . . ?
C31 P2 C19 103.42(7) . . ?
C31 P2 C25 103.09(8) . . ?
C37 Si1 C13 114.46(8) . . ?
C37 Si1 C38 112.16(9) . . ?
C37 Si1 C39 105.29(9) . . ?
C38 Si1 C13 109.24(8) . . ?
C38 Si1 C39 107.38(8) . . ?
C39 Si1 C13 107.92(8) . . ?
C40 Si2 C20 109.47(8) . . ?
C41 Si2 C20 107.89(8) . . ?
C41 Si2 C40 107.42(9) . . ?
C42 Si2 C20 113.78(8) . . ?
C42 Si2 C40 111.43(9) . . ?
C42 Si2 C41 106.56(9) . . ?
C2 C1 P1 122.74(13) . . ?
C6 C1 P1 118.14(12) . . ?
C6 C1 C2 119.07(15) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.14(16) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.37(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.75(16) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.13(16) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.50(16) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 P1 123.03(13) . . ?
C12 C7 P1 117.83(12) . . ?
C12 C7 C8 119.14(15) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.96(16) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.31(16) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.15(16) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.91(16) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.50(16) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 Si1 115.48(12) . . ?
C14 C13 C18 116.44(15) . . ?
C18 C13 Si1 128.00(12) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.61(16) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.03(16) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.18(16) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.34(16) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 P1 120.94(12) . . ?
C17 C18 P1 118.65(12) . . ?
C17 C18 C13 120.39(15) . . ?
C20 C19 P2 120.82(12) . . ?
C24 C19 P2 118.49(12) . . ?
C24 C19 C20 120.67(15) . . ?
C19 C20 Si2 127.87(12) . . ?
C21 C20 Si2 115.77(12) . . ?
C21 C20 C19 116.34(15) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.67(16) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.83(16) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.71(16) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.76(16) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 P2 118.03(13) . . ?
C30 C25 P2 122.41(13) . . ?
C30 C25 C26 119.52(16) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.82(19) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.39(19) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.82(17) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.31(19) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.13(18) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P2 117.70(13) . . ?
C36 C31 P2 123.01(13) . . ?
C36 C31 C32 119.30(16) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.24(17) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.85(17) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.43(17) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.88(17) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.30(16) . . ?
C35 C36 H36 119.9 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 . . ?

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 C2 144.37(12) . . . . ?
Cu1 P1 C1 C6 -33.11(14) . . . . ?
Cu1 P1 C7 C8 132.17(13) . . . . ?
Cu1 P1 C7 C12 -47.88(14) . . . . ?
Cu1 P1 C18 C13 -49.93(15) . . . . ?
Cu1 P1 C18 C17 131.96(12) . . . . ?
Cu2 P2 C19 C20 50.54(15) . . . . ?
Cu2 P2 C19 C24 -131.01(12) . . . . ?
Cu2 P2 C25 C26 49.42(14) . . . . ?
Cu2 P2 C25 C30 -128.33(13) . . . . ?
Cu2 P2 C31 C32 32.73(14) . . . . ?
Cu2 P2 C31 C36 -147.23(12) . . . . ?
P1 C1 C2 C3 -176.49(12) . . . . ?
P1 C1 C6 C5 177.81(12) . . . . ?
P1 C7 C8 C9 179.23(13) . . . . ?
P1 C7 C12 C11 -178.25(13) . . . . ?
P2 C19 C20 Si2 -4.3(2) . . . . ?
P2 C19 C20 C21 177.19(12) . . . . ?
P2 C19 C24 C23 -178.38(14) . . . . ?
P2 C25 C26 C27 -178.56(14) . . . . ?
P2 C25 C30 C29 177.74(13) . . . . ?
P2 C31 C32 C33 179.20(13) . . . . ?
P2 C31 C36 C35 179.72(13) . . . . ?
Si1 C13 C14 C15 175.80(14) . . . . ?
Si1 C13 C18 P1 6.5(2) . . . . ?
Si1 C13 C18 C17 -175.38(13) . . . . ?
Si2 C20 C21 C22 -177.11(14) . . . . ?
C1 P1 C7 C8 8.82(16) . . . . ?
C1 P1 C7 C12 -171.23(13) . . . . ?
C1 P1 C18 C13 78.33(14) . . . . ?
C1 P1 C18 C17 -99.79(14) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C6 C1 C2 C3 1.0(2) . . . . ?
C7 P1 C1 C2 -95.50(14) . . . . ?
C7 P1 C1 C6 87.03(13) . . . . ?
C7 P1 C18 C13 -172.92(13) . . . . ?
C7 P1 C18 C17 8.97(15) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C7 C12 C11 1.7(3) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C7 -1.1(3) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C13 C18 P1 -176.98(12) . . . . ?
C14 C13 C18 C17 1.1(2) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 P1 177.80(13) . . . . ?
C16 C17 C18 C13 -0.3(2) . . . . ?
C18 P1 C1 C2 13.34(15) . . . . ?
C18 P1 C1 C6 -164.14(12) . . . . ?
C18 P1 C7 C8 -98.94(15) . . . . ?
C18 P1 C7 C12 81.01(14) . . . . ?
C18 C13 C14 C15 -1.1(2) . . . . ?
C19 P2 C25 C26 -80.32(14) . . . . ?
C19 P2 C25 C30 101.93(15) . . . . ?
C19 P2 C31 C32 167.09(13) . . . . ?
C19 P2 C31 C36 -12.87(15) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C20 C19 C24 C23 0.1(3) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C19 0.8(3) . . . . ?
C24 C19 C20 Si2 177.25(13) . . . . ?
C24 C19 C20 C21 -1.2(2) . . . . ?
C25 P2 C19 C20 171.73(13) . . . . ?
C25 P2 C19 C24 -9.81(15) . . . . ?
C25 P2 C31 C32 -84.11(14) . . . . ?
C25 P2 C31 C36 95.94(14) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C26 C25 C30 C29 0.0(3) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C25 0.2(3) . . . . ?
C30 C25 C26 C27 -0.7(3) . . . . ?
C31 P2 C19 C20 -80.64(14) . . . . ?
C31 P2 C19 C24 97.82(14) . . . . ?
C31 P2 C25 C26 171.80(13) . . . . ?
C31 P2 C25 C30 -5.95(16) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
C32 C31 C36 C35 -0.2(2) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 C31 1.0(3) . . . . ?
C36 C31 C32 C33 -0.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.565
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_sjp-as-211_auto
_database_code_depnum_ccdc_archive 'CCDC 2264788'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C42 H46 Ag P2 Si2'
_chemical_formula_sum            'C42 H46 Ag F6 P2 Sb Si2'
_chemical_formula_weight         1012.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Si Ag Sb F'
_chemical_oxdiff_usercomment     'COLOURLESS PLATES'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.2983(2)
_cell_length_b                   10.5547(3)
_cell_length_c                   12.5094(3)
_cell_angle_alpha                98.729(2)
_cell_angle_beta                 91.481(2)
_cell_angle_gamma                101.102(2)
_cell_volume                     1060.98(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12765
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3310
_cell_measurement_theta_min      3.6330
_shelx_estimated_absorpt_T_max   0.228
_shelx_estimated_absorpt_T_min   0.129
_exptl_absorpt_coefficient_mu    10.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.824
_diffrn_reflns_theta_min         3.580
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.7116
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  16.00   0.50    0.10    --  -38.50  98.00  57.00  180
  2  ω      5.00  84.00   0.50    0.10    --   49.06 -98.00 -49.00  158
  3  ω    104.00 176.00   0.50    0.30    --  107.46  98.00  57.00  144
  4  ω     39.00 107.00   0.50    0.30    --  107.46 -98.00 -49.00  136
  5  ω    -42.00  28.00   0.50    0.10    --  -38.50  37.00 -90.00  140
  6  ω   -101.00 -26.00   0.50    0.10    --  -38.50 -59.00-178.15  150
  7  ω   -105.00 -35.00   0.50    0.10    --  -38.50 -37.00  90.00  140
  8  ω   -101.00 -27.00   0.50    0.10    --  -38.50 -57.00 -90.00  148
  9  ω    -86.00  -6.00   0.50    0.10    --  -38.50 125.00 -90.00  160
 10  ω    -20.00  55.00   0.50    0.10    --   49.06 -19.00 120.00  150
 11  ω     28.00 100.00   0.50    0.10    --   49.06-125.00 -90.00  144
 12  ω    -17.00  52.00   0.50    0.10    --   49.06 -37.00  60.00  138
 13  ω     45.00 121.00   0.50    0.30    --  107.46 -61.00 150.00  152
 14  ω    103.00 172.00   0.50    0.30    --  107.46  45.00 -60.00  138
 15  ω     39.00 107.00   0.50    0.30    --  107.46 -94.00-180.00  136
 16  ω     39.00 107.00   0.50    0.30    --  107.46 -94.00-150.00  136
 17  ω     39.00 107.00   0.50    0.30    --  107.46 -94.00 120.00  136
 18  ω    103.00 172.00   0.50    0.30    --  107.46  45.00  30.00  138
 19  ω    104.00 176.00   0.50    0.30    --  107.46  30.00   0.00  144
 20  ω     43.00 112.00   0.50    0.30    --  107.46 -45.00 -90.00  138
 21  ω     39.00 116.00   0.50    0.30    --  107.46 -15.00-180.00  154
 22  ω     43.00 113.00   0.50    0.30    --  107.46-125.00  90.00  140
 23  ω     45.00 121.00   0.50    0.30    --  107.46 -61.00  60.00  152
 24  ω     43.00 113.00   0.50    0.30    --  107.46-125.00 -90.00  140
 25  ω     43.00 112.00   0.50    0.30    --  107.46 -45.00-180.00  138
 26  ω     43.00 112.00   0.50    0.30    --  107.46 -45.00   0.00  138
 27  ω     43.00 112.00   0.50    0.30    --  107.46 -45.00  60.00  138
 28  ω     43.00 131.00   0.50    0.30    --  107.46 -77.00 -60.00  176
 29  ω     43.00 131.00   0.50    0.30    --  107.46 -77.00 -90.00  176
 30  ω     39.00 111.00   0.50    0.30    --  107.46 -30.00  30.00  144
 31  ω     96.00 170.00   0.50    0.30    --  107.46  57.00-153.77  148
 32  ω     99.00 171.00   0.50    0.30    --  107.46  54.00 -35.61  144
 33  ω   -101.00 -21.00   0.50    0.10    --  -38.50 -68.00  -2.46  160
 34  ω     31.00  96.00   0.50    0.10    --   49.06  69.00  73.91  130
 35  ω     38.00 112.00   0.50    0.10    --   49.06  57.00-180.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0253971000
_diffrn_orient_matrix_UB_12      0.0591380000
_diffrn_orient_matrix_UB_13      0.1172286000
_diffrn_orient_matrix_UB_21      0.1738849000
_diffrn_orient_matrix_UB_22      0.0857002000
_diffrn_orient_matrix_UB_23      0.0076763000
_diffrn_orient_matrix_UB_31      -0.0709016000
_diffrn_orient_matrix_UB_32      0.1089157000
_diffrn_orient_matrix_UB_33      -0.0421051000
_diffrn_oxdiff_digest_frames     
;
015b6754dd3a80a8fd90ca86d19342d8d800041b2b0
;
_diffrn_oxdiff_digest_hkl        
;
0137af9fc2d240470341d5795d7b4016ad0d47
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4122
_reflns_number_total             4411
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.383
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.108
_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)+(0.0825P)²+0.1803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1216
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 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
Sb1 Sb 1.000000 1.000000 0.500000 0.02194(12) Uani 1 2 d S . P . .
F1 F 0.8147(2) 1.00737(18) 0.41263(13) 0.0306(4) Uani 1 1 d . . . . .
F2 F 0.9959(2) 0.82789(17) 0.43163(14) 0.0316(4) Uani 1 1 d . . . . .
F3 F 0.8626(2) 0.93542(19) 0.60461(14) 0.0347(4) Uani 1 1 d . . . . .
Ag1 Ag 0.500000 0.500000 0.000000 0.01997(12) Uani 1 2 d S . P . .
P1 P 0.66106(8) 0.56634(6) 0.16776(5) 0.01906(16) Uani 1 1 d . . . . .
Si04 Si 0.50669(9) 0.22756(8) 0.18308(6) 0.02218(18) Uani 1 1 d . . . . .
C1 C 0.8203(3) 0.6949(3) 0.1306(2) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.9062(3) 0.6612(3) 0.0388(2) 0.0277(6) Uani 1 1 d . . . . .
H2 H 0.881436 0.574485 0.000007 0.033 Uiso 1 1 calc R U . . .
C3 C 1.0272(4) 0.7540(4) 0.0046(3) 0.0322(7) Uani 1 1 d . . . . .
H3 H 1.085892 0.731019 -0.057192 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0623(4) 0.8811(3) 0.0613(3) 0.0327(7) Uani 1 1 d . . . . .
H4 H 1.146162 0.944591 0.038609 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9756(4) 0.9155(3) 0.1506(3) 0.0301(6) Uani 1 1 d . . . . .
H5 H 0.998414 1.002798 0.188132 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8542(3) 0.8215(3) 0.1857(2) 0.0244(5) Uani 1 1 d . . . . .
H6 H 0.795347 0.844875 0.247407 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5530(3) 0.6445(3) 0.2742(2) 0.0214(5) Uani 1 1 d . . . . .
C8 C 0.4190(4) 0.6972(3) 0.2466(2) 0.0276(6) Uani 1 1 d . . . . .
H8 H 0.383580 0.688356 0.172522 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3363(4) 0.7624(3) 0.3252(3) 0.0301(6) Uani 1 1 d . . . . .
H9 H 0.245799 0.798611 0.305153 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3863(4) 0.7741(4) 0.4326(3) 0.0364(7) Uani 1 1 d . . . . .
H10 H 0.329501 0.817635 0.487054 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5192(6) 0.7227(5) 0.4612(3) 0.0527(11) Uani 1 1 d . . . . .
H11 H 0.554049 0.732179 0.535400 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6018(4) 0.6579(4) 0.3837(3) 0.0393(8) Uani 1 1 d . . . . .
H12 H 0.692163 0.622225 0.404624 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7748(3) 0.4639(3) 0.2336(2) 0.0211(5) Uani 1 1 d . . . . .
C14 C 0.9291(3) 0.5278(3) 0.2832(2) 0.0250(5) Uani 1 1 d . . . . .
H14 H 0.970895 0.616152 0.275600 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0213(3) 0.4634(3) 0.3431(2) 0.0285(6) Uani 1 1 d . . . . .
H15 H 1.124052 0.507742 0.378067 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9609(4) 0.3338(3) 0.3511(3) 0.0296(6) Uani 1 1 d . . . . .
H16 H 1.023437 0.288080 0.390672 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8094(3) 0.2703(3) 0.3015(2) 0.0258(6) Uani 1 1 d . . . . .
H17 H 0.770667 0.181256 0.308066 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7111(3) 0.3323(3) 0.2421(2) 0.0211(5) Uani 1 1 d . . . . .
C19 C 0.5109(4) 0.1879(3) 0.0318(2) 0.0302(6) Uani 1 1 d . . . . .
H19A H 0.556611 0.267493 0.002674 0.045 Uiso 1 1 calc R U . . .
H19B H 0.398797 0.152708 0.000581 0.045 Uiso 1 1 calc R U . . .
H19C H 0.579551 0.122719 0.013285 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3314(3) 0.3094(3) 0.2209(3) 0.0302(6) Uani 1 1 d . . . . .
H20A H 0.340640 0.341655 0.298961 0.045 Uiso 1 1 calc R U . . .
H20B H 0.227420 0.246632 0.202298 0.045 Uiso 1 1 calc R U . . .
H20C H 0.334006 0.383053 0.181288 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4748(4) 0.0690(3) 0.2367(2) 0.0296(6) Uani 1 1 d . . . . .
H21A H 0.563649 0.023126 0.214912 0.044 Uiso 1 1 calc R U . . .
H21B H 0.368964 0.014675 0.207260 0.044 Uiso 1 1 calc R U . . .
H21C H 0.474973 0.086140 0.315893 0.044 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
Sb1 F1 1.8839(16) . ?
Sb1 F1 1.8839(16) 2_776 ?
Sb1 F2 1.8804(18) . ?
Sb1 F2 1.8804(18) 2_776 ?
Sb1 F3 1.8775(16) . ?
Sb1 F3 1.8775(16) 2_776 ?
Ag1 P1 2.3936(6) . ?
Ag1 P1 2.3936(6) 2_665 ?
P1 C1 1.827(3) . ?
P1 C7 1.809(3) . ?
P1 C13 1.833(3) . ?
Si04 C18 1.900(3) . ?
Si04 C19 1.878(3) . ?
Si04 C20 1.866(3) . ?
Si04 C21 1.871(3) . ?
C1 C2 1.404(4) . ?
C1 C6 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 C12 1.396(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(4) . ?
C13 C18 1.408(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(4) . ?
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
F1 Sb1 F1 180.00(8) . 2_776 ?
F2 Sb1 F1 90.29(8) . . ?
F2 Sb1 F1 89.71(8) 2_776 . ?
F2 Sb1 F1 89.72(8) . 2_776 ?
F2 Sb1 F1 90.29(8) 2_776 2_776 ?
F2 Sb1 F2 180.00(11) . 2_776 ?
F3 Sb1 F1 89.61(8) 2_776 . ?
F3 Sb1 F1 90.39(8) 2_776 2_776 ?
F3 Sb1 F1 89.61(8) . 2_776 ?
F3 Sb1 F1 90.39(8) . . ?
F3 Sb1 F2 89.95(8) 2_776 2_776 ?
F3 Sb1 F2 90.05(8) 2_776 . ?
F3 Sb1 F2 90.05(8) . 2_776 ?
F3 Sb1 F2 89.95(8) . . ?
F3 Sb1 F3 180.0 2_776 . ?
P1 Ag1 P1 180.0 . 2_665 ?
C1 P1 Ag1 100.20(8) . . ?
C1 P1 C13 104.50(12) . . ?
C7 P1 Ag1 112.85(9) . . ?
C7 P1 C1 106.37(13) . . ?
C7 P1 C13 105.33(12) . . ?
C13 P1 Ag1 125.69(9) . . ?
C19 Si04 C18 110.07(12) . . ?
C20 Si04 C18 111.58(13) . . ?
C20 Si04 C19 110.45(14) . . ?
C20 Si04 C21 108.51(14) . . ?
C21 Si04 C18 108.91(13) . . ?
C21 Si04 C19 107.20(14) . . ?
C2 C1 P1 116.8(2) . . ?
C6 C1 P1 123.3(2) . . ?
C6 C1 C2 119.9(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 P1 119.2(2) . . ?
C8 C7 C12 118.3(3) . . ?
C12 C7 P1 122.5(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P1 115.4(2) . . ?
C14 C13 C18 120.7(2) . . ?
C18 C13 P1 123.7(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.7(3) . . ?
C18 C17 H17 118.7 . . ?
C13 C18 Si04 127.9(2) . . ?
C17 C18 Si04 115.5(2) . . ?
C17 C18 C13 116.5(2) . . ?
Si04 C19 H19A 109.5 . . ?
Si04 C19 H19B 109.5 . . ?
Si04 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si04 C20 H20A 109.5 . . ?
Si04 C20 H20B 109.5 . . ?
Si04 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si04 C21 H21A 109.5 . . ?
Si04 C21 H21B 109.5 . . ?
Si04 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
Ag1 P1 C1 C2 -53.8(2) . . . . ?
Ag1 P1 C1 C6 124.0(2) . . . . ?
Ag1 P1 C7 C8 -20.4(3) . . . . ?
Ag1 P1 C7 C12 161.6(3) . . . . ?
Ag1 P1 C13 C14 141.17(17) . . . . ?
Ag1 P1 C13 C18 -43.2(3) . . . . ?
P1 C1 C2 C3 179.1(2) . . . . ?
P1 C1 C6 C5 -178.4(2) . . . . ?
P1 C7 C8 C9 -177.6(2) . . . . ?
P1 C7 C12 C11 177.5(4) . . . . ?
P1 C13 C14 C15 174.8(2) . . . . ?
P1 C13 C18 Si04 4.1(4) . . . . ?
P1 C13 C18 C17 -175.7(2) . . . . ?
C1 P1 C7 C8 88.5(2) . . . . ?
C1 P1 C7 C12 -89.5(3) . . . . ?
C1 P1 C13 C14 26.9(2) . . . . ?
C1 P1 C13 C18 -157.4(2) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
C7 P1 C1 C2 -171.5(2) . . . . ?
C7 P1 C1 C6 6.3(3) . . . . ?
C7 P1 C13 C14 -85.0(2) . . . . ?
C7 P1 C13 C18 90.7(2) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C7 C12 C11 -0.5(6) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C10 C11 C12 C7 0.7(7) . . . . ?
C12 C7 C8 C9 0.5(5) . . . . ?
C13 P1 C1 C2 77.4(2) . . . . ?
C13 P1 C1 C6 -104.8(2) . . . . ?
C13 P1 C7 C8 -160.9(2) . . . . ?
C13 P1 C7 C12 21.1(3) . . . . ?
C13 C14 C15 C16 1.7(5) . . . . ?
C14 C13 C18 Si04 179.6(2) . . . . ?
C14 C13 C18 C17 -0.2(4) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 Si04 -179.0(2) . . . . ?
C16 C17 C18 C13 0.8(4) . . . . ?
C18 C13 C14 C15 -1.0(4) . . . . ?
C19 Si04 C18 C13 70.7(3) . . . . ?
C19 Si04 C18 C17 -109.5(2) . . . . ?
C20 Si04 C18 C13 -52.3(3) . . . . ?
C20 Si04 C18 C17 127.5(2) . . . . ?
C21 Si04 C18 C13 -172.0(2) . . . . ?
C21 Si04 C18 C17 7.7(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.647
_oxdiff_exptl_absorpt_empirical_full_min 0.503
####################################################################### 
# 
# 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_sjp-as-240
_database_code_depnum_ccdc_archive 'CCDC 2264789'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_sjp-as-240          
;
PROBLEM: Hirshfeld Test Diff for    O2       --N1       .       10.0 s.u.
RESPONSE: Error persists even after applying DELU command
;
_vrf_PLAT420_sjp-as-240          
;
PROBLEM: D-H Bond Without Acceptor  O4       --H4B      .     Please Check
RESPONSE: False alerts
;
# Added during the CSD deposition process: Tuesday 23 May 2023 10:31 AM
# end Validation Reply Form

_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H46 Ag N O3 P2 Si2, H2 O'
_chemical_formula_sum            'C42 H48 Ag N O4 P2 Si2'
_chemical_formula_weight         856.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Ag  Si'
_chemical_oxdiff_usercomment     'COLOURLESS BLOCK'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.6194(3)
_cell_length_b                   22.2002(4)
_cell_length_c                   23.7789(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8245.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27039
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      77.8060
_cell_measurement_theta_min      3.3940
_shelx_estimated_absorpt_T_max   0.327
_shelx_estimated_absorpt_T_min   0.262
_exptl_absorpt_coefficient_mu    5.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_preparation       'As per the preparation scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35343
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.067
_diffrn_reflns_theta_min         3.718
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9719
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  -8.00   0.50    1.00    --  -38.50 127.00  -1.00  118
  2  ω    -92.00 -16.00   0.50    1.00    --  -38.50 143.00 167.00  152
  3  ω     41.00  66.00   0.50    1.00    --   49.31-127.00 -77.00   50
  4  ω     44.00 100.00   0.50    2.00    --  107.46-127.00 -77.00  112
  5  ω     88.00 149.00   0.50    2.00    --  107.46 143.00 167.00  122
  6  ω    -28.00  -1.00   0.50    1.00    --  -38.50  37.00 120.00   54
  7  ω    -67.00 -40.00   0.50    1.00    --  -38.50 -57.00 -60.00   54
  8  ω    -17.00  52.00   0.50    1.00    --   49.31 -37.00 -90.00  138
  9  ω    104.00 151.00   0.50    2.00    --  107.46  77.00  60.00   94
 10  ω    145.00 170.00   0.50    2.00    --  107.46 125.00  90.00   50
 11  ω     39.00  72.00   0.50    2.00    --  107.46 -94.00  90.00   66
 12  ω     40.00 102.00   0.50    2.00    --  107.46 -30.00-150.00  124
 13  ω     97.00 132.00   0.50    2.00    --  107.46 125.00  90.00   70
 14  ω     55.00 111.00   0.50    2.00    --  107.46 -61.00  60.00  112
 15  ω    103.00 171.00   0.50    2.00    --  107.46  45.00 -90.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0422128000
_diffrn_orient_matrix_UB_12      0.0333150000
_diffrn_orient_matrix_UB_13      -0.0495505000
_diffrn_orient_matrix_UB_21      0.0422523000
_diffrn_orient_matrix_UB_22      0.0442456000
_diffrn_orient_matrix_UB_23      0.0414990000
_diffrn_orient_matrix_UB_31      0.0785324000
_diffrn_orient_matrix_UB_32      -0.0417817000
_diffrn_orient_matrix_UB_33      0.0043770000
_diffrn_oxdiff_ac3_digest_hkl    01144f4aacc4f98856600d383046dea2754417
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8241
_reflns_number_total             8639
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.999
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8639
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.073
_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)+(0.1090P)²+25.1356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Free rotating group:
 O4(H4a,H4b)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
3.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C28(H28a,H28b,H28c),
 C29(H29a,H29b,H29c), C30(H30a,H30b,H30c)
;
_atom_sites_solution_hydrogens   mixed
_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
Ag1 Ag 0.49746(2) 0.70406(2) 0.38796(2) 0.01422(12) Uani 1 1 d . . . . .
P1 P 0.43757(5) 0.60801(4) 0.36091(3) 0.01243(19) Uani 1 1 d . . . . .
P2 P 0.55678(6) 0.79836(4) 0.35157(3) 0.01172(19) Uani 1 1 d . . . . .
Si1 Si 0.66255(6) 0.55704(4) 0.36473(4) 0.0171(2) Uani 1 1 d . . . . .
Si2 Si 0.33166(6) 0.85157(4) 0.36207(4) 0.0162(2) Uani 1 1 d . . . . .
O1 O 0.4504(2) 0.75192(14) 0.47816(11) 0.0290(6) Uani 1 1 d . . . . .
O2 O 0.5585(2) 0.69169(13) 0.48795(12) 0.0299(7) Uani 1 1 d . . . . .
O3 O 0.5306(3) 0.75876(16) 0.55218(12) 0.0407(8) Uani 1 1 d . . . . .
N1 N 0.5140(2) 0.73405(17) 0.50667(13) 0.0260(8) Uani 1 1 d . U . . .
C1 C 0.4737(3) 0.53732(16) 0.39301(13) 0.0141(7) Uani 1 1 d . . . . .
C2 C 0.4127(3) 0.50094(16) 0.41961(14) 0.0189(7) Uani 1 1 d . . . . .
H2 H 0.354145 0.512425 0.418440 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4355(3) 0.44873(16) 0.44755(15) 0.0220(8) Uani 1 1 d . . . . .
H3 H 0.393120 0.424900 0.465625 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5205(3) 0.43156(17) 0.44893(16) 0.0237(8) Uani 1 1 d . . . . .
H4 H 0.537063 0.395855 0.468078 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5817(3) 0.46691(17) 0.42208(15) 0.0221(8) Uani 1 1 d . . . . .
H5 H 0.639771 0.454142 0.423058 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5619(3) 0.52026(16) 0.39376(14) 0.0170(7) Uani 1 1 d . . . . .
C7 C 0.7250(3) 0.5827(2) 0.42710(17) 0.0274(9) Uani 1 1 d . . . . .
H7A H 0.692030 0.613173 0.447657 0.041 Uiso 1 1 calc R U . . .
H7B H 0.779357 0.600201 0.414607 0.041 Uiso 1 1 calc R U . . .
H7C H 0.736322 0.548323 0.451815 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6520(3) 0.62156(18) 0.31485(17) 0.0260(8) Uani 1 1 d . . . . .
H8A H 0.616072 0.609565 0.282977 0.039 Uiso 1 1 calc R U . . .
H8B H 0.708821 0.633199 0.301167 0.039 Uiso 1 1 calc R U . . .
H8C H 0.625568 0.655791 0.334241 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7207(3) 0.4964(2) 0.32527(19) 0.0350(10) Uani 1 1 d . . . . .
H9A H 0.737280 0.464316 0.351376 0.052 Uiso 1 1 calc R U . . .
H9B H 0.772010 0.513410 0.307693 0.052 Uiso 1 1 calc R U . . .
H9C H 0.683069 0.479833 0.296136 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4393(2) 0.59516(16) 0.28510(14) 0.0155(7) Uani 1 1 d . . . . .
C11 C 0.4266(3) 0.64430(17) 0.25033(17) 0.0266(9) Uani 1 1 d . . . . .
H11 H 0.418848 0.683031 0.266546 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4250(3) 0.63823(18) 0.19232(16) 0.0266(9) Uani 1 1 d . . . . .
H12 H 0.414073 0.672184 0.169091 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4394(3) 0.58239(17) 0.16862(15) 0.0208(8) Uani 1 1 d . . . . .
H13 H 0.439949 0.577898 0.128887 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4529(3) 0.53332(18) 0.20270(16) 0.0298(10) Uani 1 1 d . . . . .
H14 H 0.462461 0.494902 0.186246 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4529(3) 0.53910(17) 0.26112(16) 0.0272(9) Uani 1 1 d . . . . .
H15 H 0.462168 0.504850 0.284290 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3237(2) 0.61238(15) 0.37657(15) 0.0171(7) Uani 1 1 d . . . . .
C17 C 0.2984(3) 0.64386(18) 0.42487(17) 0.0251(8) Uani 1 1 d . . . . .
H17 H 0.340328 0.661666 0.448526 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2114(3) 0.64917(19) 0.43844(19) 0.0316(9) Uani 1 1 d . . . . .
H18 H 0.194328 0.670418 0.471270 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1500(3) 0.6232(2) 0.4036(2) 0.0318(9) Uani 1 1 d . . . . .
H19 H 0.091048 0.626460 0.412826 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1747(3) 0.5926(2) 0.35571(19) 0.0304(9) Uani 1 1 d . . . . .
H20 H 0.132458 0.575410 0.331882 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2613(3) 0.58688(18) 0.34202(16) 0.0239(8) Uani 1 1 d . . . . .
H21 H 0.277717 0.565548 0.309111 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5225(3) 0.87058(15) 0.38396(13) 0.0110(6) Uani 1 1 d . . . . .
C23 C 0.5866(3) 0.90644(16) 0.40781(14) 0.0181(7) Uani 1 1 d . . . . .
H23 H 0.644175 0.892699 0.407530 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5674(3) 0.96171(16) 0.43185(15) 0.0206(8) Uani 1 1 d . . . . .
H24 H 0.611349 0.985693 0.447998 0.025 Uiso 1 1 calc R U . . .
C25 C 0.4833(3) 0.98151(16) 0.43203(16) 0.0202(7) Uani 1 1 d . . . . .
H25 H 0.469040 1.019629 0.447594 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4200(3) 0.94503(16) 0.40921(14) 0.0197(7) Uani 1 1 d . . . . .
H26 H 0.362411 0.958825 0.410114 0.024 Uiso 1 1 calc R U . . .
C27 C 0.4370(3) 0.88889(16) 0.38496(13) 0.0166(7) Uani 1 1 d . . . . .
C28 C 0.2717(3) 0.8335(2) 0.42803(16) 0.0297(9) Uani 1 1 d . . . . .
H28A H 0.216383 0.815457 0.418398 0.045 Uiso 1 1 calc R U . . .
H28B H 0.262310 0.870582 0.449551 0.045 Uiso 1 1 calc R U . . .
H28C H 0.305055 0.805081 0.450694 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2722(3) 0.90836(19) 0.31896(17) 0.0300(9) Uani 1 1 d . . . . .
H29A H 0.305991 0.918579 0.285554 0.045 Uiso 1 1 calc R U . . .
H29B H 0.262604 0.944755 0.341410 0.045 Uiso 1 1 calc R U . . .
H29C H 0.217029 0.891490 0.307348 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3383(3) 0.78177(18) 0.31836(17) 0.0239(8) Uani 1 1 d . . . . .
H30A H 0.281292 0.771686 0.303966 0.036 Uiso 1 1 calc R U . . .
H30B H 0.359723 0.748453 0.341446 0.036 Uiso 1 1 calc R U . . .
H30C H 0.377388 0.788582 0.286755 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5517(2) 0.81207(15) 0.27570(14) 0.0135(6) Uani 1 1 d . . . . .
C32 C 0.5288(3) 0.86650(16) 0.25180(15) 0.0196(7) Uani 1 1 d . . . . .
H32 H 0.511789 0.899146 0.275094 0.023 Uiso 1 1 calc R U . . .
C33 C 0.5306(3) 0.87353(16) 0.19360(15) 0.0224(8) Uani 1 1 d . . . . .
H33 H 0.513686 0.910725 0.177281 0.027 Uiso 1 1 calc R U . . .
C34 C 0.5571(2) 0.82651(16) 0.15935(14) 0.0179(7) Uani 1 1 d . . . . .
H34 H 0.560317 0.832083 0.119801 0.022 Uiso 1 1 calc R U . . .
C35 C 0.5787(3) 0.77164(17) 0.18263(15) 0.0218(8) Uani 1 1 d . . . . .
H35 H 0.595542 0.739091 0.159168 0.026 Uiso 1 1 calc R U . . .
C36 C 0.5757(3) 0.76432(16) 0.24068(15) 0.0218(8) Uani 1 1 d . . . . .
H36 H 0.590107 0.726474 0.256742 0.026 Uiso 1 1 calc R U . . .
C37 C 0.6719(2) 0.79535(14) 0.36347(14) 0.0142(7) Uani 1 1 d . . . . .
C38 C 0.7022(2) 0.76232(17) 0.40931(15) 0.0205(7) Uani 1 1 d . . . . .
H38 H 0.663090 0.741594 0.432999 0.025 Uiso 1 1 calc R U . . .
C39 C 0.7902(3) 0.75966(19) 0.42046(16) 0.0251(8) Uani 1 1 d . . . . .
H39 H 0.810525 0.737726 0.452061 0.030 Uiso 1 1 calc R U . . .
C40 C 0.8476(3) 0.78893(19) 0.38551(16) 0.0246(8) Uani 1 1 d . . . . .
H40 H 0.907297 0.786978 0.392922 0.030 Uiso 1 1 calc R U . . .
C41 C 0.8174(3) 0.8212(2) 0.33950(16) 0.0271(8) Uani 1 1 d . . . . .
H41 H 0.856820 0.841230 0.315505 0.032 Uiso 1 1 calc R U . . .
C42 C 0.7309(3) 0.82450(18) 0.32828(15) 0.0224(8) Uani 1 1 d . . . . .
H42 H 0.711233 0.846591 0.296607 0.027 Uiso 1 1 calc R U . . .
O4 O 0.4429(3) 0.87506(16) 0.53668(14) 0.0434(9) Uani 1 1 d G . . . .
H4A H 0.455801 0.837011 0.535014 0.065 Uiso 1 1 d G U . . .
H4B H 0.428559 0.884538 0.502461 0.065 Uiso 1 1 d G 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
Ag1 P1 2.4157(8) . ?
Ag1 P2 2.4475(8) . ?
Ag1 O1 2.504(3) . ?
Ag1 O2 2.576(3) . ?
P1 C1 1.834(4) . ?
P1 C10 1.825(3) . ?
P1 C16 1.820(4) . ?
P2 C22 1.858(4) . ?
P2 C31 1.831(3) . ?
P2 C37 1.821(4) . ?
Si1 C6 1.901(4) . ?
Si1 C7 1.864(4) . ?
Si1 C8 1.867(4) . ?
Si1 C9 1.875(4) . ?
Si2 C27 1.921(4) . ?
Si2 C28 1.870(4) . ?
Si2 C29 1.871(4) . ?
Si2 C30 1.869(4) . ?
O1 N1 1.267(5) . ?
O2 N1 1.251(5) . ?
O3 N1 1.241(4) . ?
C1 C2 1.400(5) . ?
C1 C6 1.429(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C11 1.383(5) . ?
C10 C15 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(5) . ?
C16 C21 1.395(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(5) . ?
C22 C27 1.395(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.383(5) . ?
C31 C36 1.399(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(5) . ?
C37 C42 1.403(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(6) . ?
C42 H42 0.9500 . ?
O4 H4A 0.8695 . ?
O4 H4B 0.8696 . ?

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 Ag1 P2 143.85(3) . . ?
P1 Ag1 O1 119.27(7) . . ?
P1 Ag1 O2 107.16(7) . . ?
P2 Ag1 O1 92.92(7) . . ?
P2 Ag1 O2 106.10(7) . . ?
O1 Ag1 O2 50.47(10) . . ?
C1 P1 Ag1 121.69(12) . . ?
C10 P1 Ag1 113.29(12) . . ?
C10 P1 C1 105.83(16) . . ?
C16 P1 Ag1 106.08(11) . . ?
C16 P1 C1 105.15(17) . . ?
C16 P1 C10 102.98(17) . . ?
C22 P2 Ag1 118.85(11) . . ?
C31 P2 Ag1 118.30(11) . . ?
C31 P2 C22 104.63(15) . . ?
C37 P2 Ag1 106.70(11) . . ?
C37 P2 C22 104.61(16) . . ?
C37 P2 C31 101.64(16) . . ?
C7 Si1 C6 105.95(17) . . ?
C7 Si1 C8 108.5(2) . . ?
C7 Si1 C9 111.4(2) . . ?
C8 Si1 C6 119.16(18) . . ?
C8 Si1 C9 106.0(2) . . ?
C9 Si1 C6 105.9(2) . . ?
C28 Si2 C27 106.48(17) . . ?
C28 Si2 C29 110.8(2) . . ?
C29 Si2 C27 106.82(18) . . ?
C30 Si2 C27 117.88(17) . . ?
C30 Si2 C28 108.5(2) . . ?
C30 Si2 C29 106.35(19) . . ?
N1 O1 Ag1 95.5(2) . . ?
N1 O2 Ag1 92.4(2) . . ?
O2 N1 O1 118.8(3) . . ?
O3 N1 O1 119.5(4) . . ?
O3 N1 O2 121.8(4) . . ?
C2 C1 P1 118.2(3) . . ?
C2 C1 C6 119.8(3) . . ?
C6 C1 P1 121.9(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.1(4) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 Si1 132.8(3) . . ?
C5 C6 Si1 110.8(3) . . ?
C5 C6 C1 116.4(3) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
C11 C10 P1 117.7(3) . . ?
C11 C10 C15 119.0(3) . . ?
C15 C10 P1 123.3(3) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 119.5(3) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 P1 118.1(3) . . ?
C21 C16 P1 122.7(3) . . ?
C21 C16 C17 119.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.1(4) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 P2 116.9(3) . . ?
C27 C22 P2 122.3(3) . . ?
C27 C22 C23 120.8(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 118.5 . . ?
C25 C26 C27 123.0(4) . . ?
C27 C26 H26 118.5 . . ?
C22 C27 Si2 133.5(3) . . ?
C22 C27 C26 116.7(3) . . ?
C26 C27 Si2 109.7(3) . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 124.1(3) . . ?
C32 C31 C36 119.1(3) . . ?
C36 C31 P2 116.7(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(3) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C38 C37 P2 118.4(3) . . ?
C38 C37 C42 119.0(3) . . ?
C42 C37 P2 122.6(3) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
H4A O4 H4B 104.6 . . ?

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
Ag1 P1 C1 C2 122.6(2) . . . . ?
Ag1 P1 C1 C6 -54.4(3) . . . . ?
Ag1 P1 C10 C11 -35.1(4) . . . . ?
Ag1 P1 C10 C15 144.6(3) . . . . ?
Ag1 P1 C16 C17 -36.8(3) . . . . ?
Ag1 P1 C16 C21 141.9(3) . . . . ?
Ag1 P2 C22 C23 120.4(2) . . . . ?
Ag1 P2 C22 C27 -59.4(3) . . . . ?
Ag1 P2 C31 C32 136.5(3) . . . . ?
Ag1 P2 C31 C36 -45.7(3) . . . . ?
Ag1 P2 C37 C38 -29.5(3) . . . . ?
Ag1 P2 C37 C42 150.1(3) . . . . ?
Ag1 O1 N1 O2 -17.5(3) . . . . ?
Ag1 O1 N1 O3 162.5(3) . . . . ?
Ag1 O2 N1 O1 16.9(3) . . . . ?
Ag1 O2 N1 O3 -163.1(3) . . . . ?
P1 C1 C2 C3 -176.3(3) . . . . ?
P1 C1 C6 Si1 -1.6(5) . . . . ?
P1 C1 C6 C5 176.7(3) . . . . ?
P1 C10 C11 C12 -178.5(4) . . . . ?
P1 C10 C15 C14 179.8(4) . . . . ?
P1 C16 C17 C18 179.2(3) . . . . ?
P1 C16 C21 C20 -178.9(3) . . . . ?
P2 C22 C23 C24 178.6(3) . . . . ?
P2 C22 C27 Si2 4.6(5) . . . . ?
P2 C22 C27 C26 -178.3(2) . . . . ?
P2 C31 C32 C33 177.0(3) . . . . ?
P2 C31 C36 C35 -176.2(3) . . . . ?
P2 C37 C38 C39 -179.0(3) . . . . ?
P2 C37 C42 C41 179.4(3) . . . . ?
C1 P1 C10 C11 -170.8(3) . . . . ?
C1 P1 C10 C15 8.9(4) . . . . ?
C1 P1 C16 C17 93.3(3) . . . . ?
C1 P1 C16 C21 -88.0(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C1 C6 Si1 -178.5(3) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 Si1 178.1(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C10 P1 C1 C2 -106.2(3) . . . . ?
C10 P1 C1 C6 76.8(3) . . . . ?
C10 P1 C16 C17 -156.0(3) . . . . ?
C10 P1 C16 C21 22.6(4) . . . . ?
C10 C11 C12 C13 -2.4(7) . . . . ?
C11 C10 C15 C14 -0.5(7) . . . . ?
C11 C12 C13 C14 1.7(7) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C13 C14 C15 C10 -0.2(8) . . . . ?
C15 C10 C11 C12 1.8(7) . . . . ?
C16 P1 C1 C2 2.3(3) . . . . ?
C16 P1 C1 C6 -174.7(3) . . . . ?
C16 P1 C10 C11 79.0(3) . . . . ?
C16 P1 C10 C15 -101.3(4) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C16 C21 C20 -0.2(6) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C19 C20 C21 C16 -0.4(7) . . . . ?
C21 C16 C17 C18 0.5(6) . . . . ?
C22 P2 C31 C32 1.6(4) . . . . ?
C22 P2 C31 C36 179.3(3) . . . . ?
C22 P2 C37 C38 97.3(3) . . . . ?
C22 P2 C37 C42 -83.1(3) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C23 C22 C27 Si2 -175.2(3) . . . . ?
C23 C22 C27 C26 1.9(5) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 Si2 177.1(3) . . . . ?
C25 C26 C27 C22 -0.7(5) . . . . ?
C27 C22 C23 C24 -1.6(5) . . . . ?
C31 P2 C22 C23 -104.9(3) . . . . ?
C31 P2 C22 C27 75.3(3) . . . . ?
C31 P2 C37 C38 -154.1(3) . . . . ?
C31 P2 C37 C42 25.5(3) . . . . ?
C31 C32 C33 C34 -1.3(6) . . . . ?
C32 C31 C36 C35 1.6(6) . . . . ?
C32 C33 C34 C35 2.4(6) . . . . ?
C33 C34 C35 C36 -1.5(6) . . . . ?
C34 C35 C36 C31 -0.5(6) . . . . ?
C36 C31 C32 C33 -0.7(6) . . . . ?
C37 P2 C22 C23 1.6(3) . . . . ?
C37 P2 C22 C27 -178.3(3) . . . . ?
C37 P2 C31 C32 -107.1(3) . . . . ?
C37 P2 C31 C36 70.6(3) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C38 C37 C42 C41 -1.0(6) . . . . ?
C38 C39 C40 C41 0.3(6) . . . . ?
C39 C40 C41 C42 0.1(7) . . . . ?
C40 C41 C42 C37 0.2(6) . . . . ?
C42 C37 C38 C39 1.4(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.203
_oxdiff_exptl_absorpt_empirical_full_min 0.626
####################################################################### 
# 
# 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_sjp-cat-cu-55
_database_code_depnum_ccdc_archive 'CCDC 2264790'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Cl N4 O'
_chemical_formula_sum            'C26 H21 Cl N4 O'
_chemical_formula_weight         440.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl'
_chemical_oxdiff_usercomment     'COLOURLESS PLATES'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.7468(4)
_cell_length_b                   5.53310(10)
_cell_length_c                   33.9191(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.623(4)
_cell_angle_gamma                90
_cell_volume                     2173.59(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10435
_cell_measurement_temperature    100.05
_cell_measurement_theta_max      77.6820
_cell_measurement_theta_min      3.8220
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33818
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.457
_diffrn_reflns_theta_min         3.817
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.05
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -13.00   0.50    1.50    --  -38.50 137.00   4.00  164
  2  ω    -92.00  -9.00   0.50    1.50    --  -38.50 132.00-172.00  166
  3  ω     34.00 107.00   0.50    1.50    --   49.06-137.00 -59.00  146
  4  ω     91.00 171.00   0.50    2.40    --  107.46 137.00   4.00  160
  5  ω     45.00 118.00   0.50    2.40    --  107.46-132.00 118.00  146
  6  ω     94.00 170.00   0.50    2.40    --  107.46 132.00-172.00  152
  7  ω     45.00 121.00   0.50    2.40    --  107.46-137.00 -59.00  152
  8  ω   -102.00 -21.00   0.50    1.50    --  -38.50 -70.00 119.34  162
  9  ω    -42.00  28.00   0.50    1.50    --  -38.50  37.00  60.00  140
 10  ω    -42.00  28.00   0.50    1.50    --  -38.50  37.00 -90.00  140
 11  ω   -108.00 -33.00   0.50    1.50    --  -38.50 -19.00 120.00  150
 12  ω    -42.00  28.00   0.50    1.50    --  -38.50  37.00 -30.00  140
 13  ω     30.00 104.00   0.50    1.50    --   49.06-132.00 118.00  148
 14  ω     38.00 112.00   0.50    1.50    --   49.06  57.00 -90.00  148
 15  ω     45.00 121.00   0.50    2.40    --  107.46 -61.00-150.00  152
 16  ω     45.00 121.00   0.50    2.40    --  107.46 -61.00  60.00  152
 17  ω     39.00 111.00   0.50    2.40    --  107.46 -30.00  90.00  144
 18  ω     45.00 113.00   0.50    2.40    --  107.46-125.00   0.00  136
 19  ω     39.00 107.00   0.50    2.40    --  107.46 -94.00 150.00  136
 20  ω    103.00 172.00   0.50    2.40    --  107.46  45.00  90.00  138
 21  ω     39.00 107.00   0.50    2.40    --  107.46 -94.00-120.00  136
 22  ω     39.00 116.00   0.50    2.40    --  107.46 -15.00 120.00  154
 23  ω     96.00 170.00   0.50    2.40    --  107.46  58.00-155.34  148
 24  ω     89.00 171.00   0.50    2.40    --  107.46  71.00-112.27  164
 25  ω     43.00 131.00   0.50    2.40    --  107.46 -77.00 120.00  176
 26  ω    105.00 162.00   0.50    2.40    --  107.46  30.00 150.00  114
 27  ω     57.00 108.00   0.50    2.40    --  107.46-109.00   5.71  102
 28  ω    102.00 160.00   0.50    2.40    --  107.46 125.00-120.00  116
 29  ω     68.00 107.00   0.50    2.40    --  107.46 -94.00  90.00   78
 30  ω     48.00 112.00   0.50    2.40    --  107.46 -45.00-180.00  128
 31  ω    128.00 172.00   0.50    2.40    --  107.46  77.00 150.00   88
 32  ω     53.00  82.00   0.50    2.40    --  107.46-125.00-150.00   58
 33  ω    102.00 165.00   0.50    2.40    --  107.46  54.00 108.21  126
 34  ω     66.00 107.00   0.50    2.40    --  107.46 -94.00  30.00   82
 35  ω     47.00 104.00   0.50    2.40    --  107.46-125.00  90.00  114
 36  ω     39.00 108.00   0.50    2.40    --  107.46 -30.00 -60.00  138
 37  ω     62.00 110.00   0.50    2.40    --  107.46 -45.00 -90.00   96
 38  ω    146.00 172.00   0.50    2.40    --  107.46  45.00 116.89   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0735930000
_diffrn_orient_matrix_UB_12      -0.0632363000
_diffrn_orient_matrix_UB_13      -0.0407140000
_diffrn_orient_matrix_UB_21      -0.0927254000
_diffrn_orient_matrix_UB_22      -0.1114773000
_diffrn_orient_matrix_UB_23      0.0215935000
_diffrn_orient_matrix_UB_31      -0.0606340000
_diffrn_orient_matrix_UB_32      0.2471156000
_diffrn_orient_matrix_UB_33      -0.0006252000
_diffrn_oxdiff_ac3_digest_hkl    019b0dfa1f677533ebc4cc2feee1bf2712a5c3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4029
_reflns_number_total             4594
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.077
_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)+(0.1126P)²+4.4903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2372
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C10(H10a,H10b), C13(H13a,H13b), C14(H14a,H14b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C16(H16), C17(H17), C18(H18),
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26)
;
_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
Cl1 Cl -0.40405(9) 0.76246(19) 0.52581(3) 0.0545(3) Uani 1 1 d . . . . .
O1 O 0.3535(2) 0.3457(5) 0.57221(8) 0.0440(6) Uani 1 1 d . . . . .
N1 N 0.5205(2) 0.3633(5) 0.65492(9) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.5369(2) 0.2546(5) 0.68966(9) 0.0298(6) Uani 1 1 d . . . . .
N3 N 0.52347(19) 0.0162(4) 0.68256(8) 0.0241(5) Uani 1 1 d . . . . .
N4 N 0.7498(2) -0.0524(4) 0.73498(8) 0.0268(5) Uani 1 1 d . . . . .
C1 C -0.2675(3) 0.6266(7) 0.53479(11) 0.0427(8) Uani 1 1 d . . . . .
C2 C -0.1804(4) 0.7350(8) 0.56053(13) 0.0524(10) Uani 1 1 d . . . . .
H2 H -0.194542 0.879445 0.574071 0.063 Uiso 1 1 calc R U . . .
C3 C -0.0719(4) 0.6324(8) 0.56661(13) 0.0543(11) Uani 1 1 d . . . . .
H3 H -0.010790 0.708846 0.584040 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0508(3) 0.4170(8) 0.54743(11) 0.0456(9) Uani 1 1 d . . . . .
C5 C -0.1411(3) 0.3081(7) 0.52164(12) 0.0437(8) Uani 1 1 d . . . . .
H5 H -0.128096 0.161856 0.508406 0.052 Uiso 1 1 calc R U . . .
C6 C -0.2496(3) 0.4121(7) 0.51529(12) 0.0458(9) Uani 1 1 d . . . . .
H6 H -0.311266 0.337942 0.497773 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0623(4) 0.3093(9) 0.55380(12) 0.0533(11) Uani 1 1 d . . . . .
C8 C 0.1584(4) 0.2340(9) 0.56037(13) 0.0530(11) Uani 1 1 d . . . . .
C9 C 0.2768(4) 0.1460(8) 0.56852(14) 0.0515(10) Uani 1 1 d . . . . .
H9A H 0.289165 0.050778 0.593582 0.062 Uiso 1 1 calc R U . . .
H9B H 0.291737 0.039763 0.546466 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4702(3) 0.2655(7) 0.58306(11) 0.0422(9) Uani 1 1 d . . . . .
H10A H 0.522927 0.397021 0.577929 0.051 Uiso 1 1 calc R U . . .
H10B H 0.483320 0.126176 0.566057 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4977(3) 0.1934(6) 0.62562(10) 0.0312(7) Uani 1 1 d . . . . .
C12 C 0.4999(3) -0.0280(6) 0.64339(10) 0.0293(7) Uani 1 1 d . . . . .
H12 H 0.487389 -0.180728 0.630620 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5426(2) -0.1545(5) 0.71571(9) 0.0259(6) Uani 1 1 d . . . . .
H13A H 0.489853 -0.293983 0.709449 0.031 Uiso 1 1 calc R U . . .
H13B H 0.524198 -0.075347 0.740051 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6672(2) -0.2450(5) 0.72387(10) 0.0276(6) Uani 1 1 d . . . . .
H14A H 0.675318 -0.365919 0.745662 0.033 Uiso 1 1 calc R U . . .
H14B H 0.684911 -0.326303 0.699608 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7687(2) 0.0631(5) 0.77178(10) 0.0274(6) Uani 1 1 d . . . . .
C16 C 0.7345(2) -0.0054(6) 0.80768(10) 0.0310(7) Uani 1 1 d . . . . .
H16 H 0.690609 -0.148105 0.809348 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7668(3) 0.1414(6) 0.84080(10) 0.0334(7) Uani 1 1 d . . . . .
H17 H 0.743618 0.099518 0.865440 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8328(3) 0.3502(6) 0.83863(11) 0.0342(7) Uani 1 1 d . . . . .
H18 H 0.853709 0.447735 0.861764 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8680(3) 0.4164(6) 0.80303(10) 0.0305(7) Uani 1 1 d . . . . .
H19 H 0.913774 0.556880 0.801755 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8351(2) 0.2733(5) 0.76921(10) 0.0266(6) Uani 1 1 d . . . . .
C21 C 0.8554(2) 0.2876(5) 0.72874(10) 0.0264(6) Uani 1 1 d . . . . .
C22 C 0.8005(2) 0.0860(5) 0.70805(10) 0.0267(6) Uani 1 1 d . . . . .
C23 C 0.8021(3) 0.0488(6) 0.66781(10) 0.0315(7) Uani 1 1 d . . . . .
H23 H 0.765029 -0.087144 0.654157 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8598(3) 0.2167(6) 0.64814(11) 0.0341(7) Uani 1 1 d . . . . .
H24 H 0.861875 0.195250 0.620486 0.041 Uiso 1 1 calc R U . . .
C25 C 0.9152(3) 0.4177(6) 0.66807(11) 0.0330(7) Uani 1 1 d . . . . .
H25 H 0.954035 0.530091 0.653817 0.040 Uiso 1 1 calc R U . . .
C26 C 0.9135(2) 0.4528(5) 0.70804(10) 0.0294(7) Uani 1 1 d . . . . .
H26 H 0.951470 0.588348 0.721529 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
Cl1 C1 1.751(4) . ?
O1 C9 1.417(5) . ?
O1 C10 1.429(4) . ?
N1 N2 1.308(4) . ?
N1 C11 1.362(4) . ?
N2 N3 1.346(3) . ?
N3 C12 1.334(4) . ?
N3 C13 1.457(4) . ?
N4 C14 1.448(4) . ?
N4 C15 1.387(4) . ?
N4 C22 1.399(4) . ?
C1 C2 1.367(6) . ?
C1 C6 1.392(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(6) . ?
C4 C5 1.395(5) . ?
C4 C7 1.439(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.189(6) . ?
C8 C9 1.456(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.481(5) . ?
C11 C12 1.363(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.528(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.397(5) . ?
C15 C20 1.411(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C20 C21 1.434(5) . ?
C21 C22 1.415(4) . ?
C21 C26 1.398(4) . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(5) . ?
C26 H26 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
C9 O1 C10 110.4(3) . . ?
N2 N1 C11 108.8(3) . . ?
N1 N2 N3 107.1(3) . . ?
N2 N3 C13 120.0(3) . . ?
C12 N3 N2 110.9(3) . . ?
C12 N3 C13 129.0(3) . . ?
C15 N4 C14 125.0(3) . . ?
C15 N4 C22 108.3(2) . . ?
C22 N4 C14 124.9(3) . . ?
C2 C1 Cl1 119.2(3) . . ?
C2 C1 C6 121.4(4) . . ?
C6 C1 Cl1 119.4(3) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C7 120.9(4) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 C7 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C4 175.6(5) . . ?
C7 C8 C9 179.0(6) . . ?
O1 C9 C8 109.2(4) . . ?
O1 C9 H9A 109.8 . . ?
O1 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O1 C10 H10A 109.2 . . ?
O1 C10 H10B 109.2 . . ?
O1 C10 C11 112.3(3) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
N1 C11 C10 120.7(3) . . ?
N1 C11 C12 108.1(3) . . ?
C12 C11 C10 131.2(3) . . ?
N3 C12 C11 105.2(3) . . ?
N3 C12 H12 127.4 . . ?
C11 C12 H12 127.4 . . ?
N3 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
N3 C13 C14 111.8(2) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N4 C14 C13 112.7(2) . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 C16 129.3(3) . . ?
N4 C15 C20 109.3(3) . . ?
C16 C15 C20 121.3(3) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 H16 121.1 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(3) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C21 106.7(3) . . ?
C19 C20 C15 119.8(3) . . ?
C19 C20 C21 133.5(3) . . ?
C22 C21 C20 107.2(3) . . ?
C26 C21 C20 133.6(3) . . ?
C26 C21 C22 119.1(3) . . ?
N4 C22 C21 108.4(3) . . ?
C23 C22 N4 129.8(3) . . ?
C23 C22 C21 121.7(3) . . ?
C22 C23 H23 121.2 . . ?
C22 C23 C24 117.6(3) . . ?
C24 C23 H23 121.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 H26 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C1 C2 C3 -177.9(3) . . . . ?
Cl1 C1 C6 C5 178.5(3) . . . . ?
O1 C10 C11 N1 -78.7(4) . . . . ?
O1 C10 C11 C12 97.4(4) . . . . ?
N1 N2 N3 C12 0.8(3) . . . . ?
N1 N2 N3 C13 176.8(2) . . . . ?
N1 C11 C12 N3 0.2(3) . . . . ?
N2 N1 C11 C10 177.2(3) . . . . ?
N2 N1 C11 C12 0.3(3) . . . . ?
N2 N3 C12 C11 -0.6(3) . . . . ?
N2 N3 C13 C14 -91.6(3) . . . . ?
N3 C13 C14 N4 61.4(3) . . . . ?
N4 C15 C16 C17 178.8(3) . . . . ?
N4 C15 C20 C19 -178.2(2) . . . . ?
N4 C15 C20 C21 1.1(3) . . . . ?
N4 C22 C23 C24 -179.9(3) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C2 C1 C6 C5 -0.9(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C7 -179.9(4) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C7 C4 C5 C6 -179.5(4) . . . . ?
C9 O1 C10 C11 -75.0(4) . . . . ?
C10 O1 C9 C8 175.9(3) . . . . ?
C10 C11 C12 N3 -176.3(3) . . . . ?
C11 N1 N2 N3 -0.6(3) . . . . ?
C12 N3 C13 C14 83.6(3) . . . . ?
C13 N3 C12 C11 -176.1(3) . . . . ?
C14 N4 C15 C16 14.6(5) . . . . ?
C14 N4 C15 C20 -167.1(3) . . . . ?
C14 N4 C22 C21 167.2(3) . . . . ?
C14 N4 C22 C23 -12.9(5) . . . . ?
C15 N4 C14 C13 74.3(4) . . . . ?
C15 N4 C22 C21 1.9(3) . . . . ?
C15 N4 C22 C23 -178.2(3) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C15 C20 C21 C22 0.1(3) . . . . ?
C15 C20 C21 C26 179.3(3) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
C16 C15 C20 C21 179.5(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C15 -1.1(4) . . . . ?
C18 C19 C20 C21 179.9(3) . . . . ?
C19 C20 C21 C22 179.2(3) . . . . ?
C19 C20 C21 C26 -1.7(6) . . . . ?
C20 C15 C16 C17 0.7(4) . . . . ?
C20 C21 C22 N4 -1.2(3) . . . . ?
C20 C21 C22 C23 178.8(3) . . . . ?
C20 C21 C26 C25 -178.4(3) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 N4 C14 C13 -88.6(3) . . . . ?
C22 N4 C15 C16 179.9(3) . . . . ?
C22 N4 C15 C20 -1.8(3) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C21 -0.5(5) . . . . ?
C26 C21 C22 N4 179.5(2) . . . . ?
C26 C21 C22 C23 -0.4(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.695
_oxdiff_exptl_absorpt_empirical_full_min 0.603
