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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scw3094m
_database_code_depnum_ccdc_archive 'CCDC 2394597'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H45 B Cl3 N2 P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         645.93

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0296(4)
_cell_length_b                   9.2046(4)
_cell_length_c                   23.1133(12)
_cell_angle_alpha                89.022(2)
_cell_angle_beta                 79.051(2)
_cell_angle_gamma                63.4122(17)
_cell_volume                     1681.56(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.6476
_cell_measurement_theta_max      33.6575
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684

_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            34931
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33

_reflns_number_total             10481
_reflns_number_gt                8073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1445
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_number_reflns         10481
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+0.4215P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.73794(5) 0.51816(5) 0.34536(2) 0.02060(10) Uani d . . . 1 . .
Cl Cl2 0.57530(6) 0.39148(5) 0.23770(2) 0.02497(11) Uani d . . . 1 . .
Cl Cl3 0.25531(5) 0.74315(6) 0.24207(2) 0.02356(11) Uani d . . . 1 . .
P P1 0.51144(5) 0.90077(5) 0.33277(2) 0.01303(10) Uani d . . . 1 . .
Si Si1 0.49697(6) 0.63283(6) 0.25952(2) 0.01444(11) Uani d . . . 1 . .
N N1 0.61876(16) 0.69379(16) 0.20384(6) 0.0129(3) Uani d . . . 1 . .
N N2 0.54421(18) 0.93697(17) 0.26214(6) 0.0150(3) Uani d . . . 1 . .
C C1 0.6986(2) 0.60170(19) 0.14606(7) 0.0138(3) Uani d . . . 1 . .
C C2 0.8618(2) 0.4696(2) 0.13973(8) 0.0159(3) Uani d . . . 1 . .
C C3 0.9425(2) 0.3885(2) 0.08380(8) 0.0207(4) Uani d . . . 1 . .
H H3 1.053092 0.300282 0.078544 0.025000 Uiso calc U . R 1 . .
C C4 0.8646(2) 0.4339(2) 0.03586(8) 0.0222(4) Uani d . . . 1 . .
H H4 0.922542 0.378961 -0.002088 0.027000 Uiso calc U . R 1 . .
C C5 0.7025(2) 0.5592(2) 0.04341(8) 0.0202(4) Uani d . . . 1 . .
H H5 0.648485 0.587145 0.010552 0.024000 Uiso calc U . R 1 . .
C C6 0.6152(2) 0.6465(2) 0.09849(7) 0.0152(3) Uani d . . . 1 . .
C C7 0.4370(2) 0.7825(2) 0.10235(8) 0.0176(3) Uani d . . . 1 . .
H H7 0.396287 0.840048 0.142762 0.021000 Uiso calc U . R 1 . .
C C8 0.3181(2) 0.7101(3) 0.09334(9) 0.0256(4) Uani d . . . 1 . .
H H8A 0.200722 0.795499 0.102414 0.038000 Uiso calc U . R 1 . .
H H8B 0.331235 0.622477 0.119668 0.038000 Uiso calc U . R 1 . .
H H8C 0.346642 0.666324 0.052190 0.038000 Uiso calc U . R 1 . .
C C9 0.4314(3) 0.9070(2) 0.05690(8) 0.0233(4) Uani d . . . 1 . .
H H9A 0.316468 0.996645 0.062651 0.035000 Uiso calc U . R 1 . .
H H9B 0.464118 0.854146 0.016939 0.035000 Uiso calc U . R 1 . .
H H9C 0.510133 0.949980 0.062033 0.035000 Uiso calc U . R 1 . .
C C10 0.9550(2) 0.4157(2) 0.19038(8) 0.0196(3) Uani d . . . 1 . .
H H10 0.870963 0.468084 0.227980 0.023000 Uiso calc U . R 1 . .
C C11 1.0317(3) 0.2304(2) 0.19409(10) 0.0304(4) Uani d . . . 1 . .
H H11A 1.072434 0.202345 0.231091 0.046000 Uiso calc U . R 1 . .
H H11B 1.126355 0.176344 0.160536 0.046000 Uiso calc U . R 1 . .
H H11C 0.945250 0.194301 0.193016 0.046000 Uiso calc U . R 1 . .
C C12 1.0925(2) 0.4719(3) 0.18576(10) 0.0271(4) Uani d . . . 1 . .
H H12A 1.152557 0.432153 0.218269 0.041000 Uiso calc U . R 1 . .
H H12B 1.040361 0.591197 0.188114 0.041000 Uiso calc U . R 1 . .
H H12C 1.172592 0.428238 0.147937 0.041000 Uiso calc U . R 1 . .
C C13 0.60567(19) 0.84826(19) 0.21257(7) 0.0128(3) Uani d . . . 1 . .
C C14 0.6564(2) 0.9319(2) 0.16152(7) 0.0133(3) Uani d . . . 1 . .
C C15 0.8084(2) 0.8594(2) 0.11983(8) 0.0169(3) Uani d . . . 1 . .
H H15 0.884363 0.747710 0.120876 0.020000 Uiso calc U . R 1 . .
C C16 0.8484(2) 0.9511(2) 0.07681(8) 0.0192(3) Uani d . . . 1 . .
H H16 0.952240 0.901743 0.048800 0.023000 Uiso calc U . R 1 . .
C C17 0.7381(2) 1.1137(2) 0.07454(8) 0.0192(3) Uani d . . . 1 . .
H H17 0.765977 1.175508 0.045002 0.023000 Uiso calc U . R 1 . .
C C18 0.5870(2) 1.1858(2) 0.11550(8) 0.0204(4) Uani d . . . 1 . .
H H18 0.510511 1.297019 0.113755 0.024000 Uiso calc U . R 1 . .
C C19 0.5472(2) 1.0965(2) 0.15892(8) 0.0176(3) Uani d . . . 1 . .
H H19 0.444351 1.147677 0.187333 0.021000 Uiso calc U . R 1 . .
C C20 0.2986(2) 1.0751(2) 0.36430(8) 0.0176(3) Uani d . . . 1 . .
C C21 0.1594(2) 1.0337(2) 0.35272(9) 0.0248(4) Uani d . . . 1 . .
H H21A 0.048311 1.125367 0.367946 0.037000 Uiso calc U . R 1 . .
H H21B 0.167695 0.936347 0.372718 0.037000 Uiso calc U . R 1 . .
H H21C 0.173270 1.012818 0.310114 0.037000 Uiso calc U . R 1 . .
C C22 0.2743(2) 1.2322(2) 0.33418(9) 0.0224(4) Uani d . . . 1 . .
H H22A 0.158057 1.316868 0.348083 0.034000 Uiso calc U . R 1 . .
H H22B 0.295708 1.210794 0.291248 0.034000 Uiso calc U . R 1 . .
H H22C 0.353557 1.268979 0.344002 0.034000 Uiso calc U . R 1 . .
C C23 0.2764(2) 1.1035(2) 0.43133(8) 0.0239(4) Uani d . . . 1 . .
H H23A 0.160143 1.184722 0.447734 0.036000 Uiso calc U . R 1 . .
H H23B 0.355453 1.142958 0.439298 0.036000 Uiso calc U . R 1 . .
H H23C 0.299345 1.000879 0.449735 0.036000 Uiso calc U . R 1 . .
C C24 0.6868(2) 0.9241(2) 0.35768(8) 0.0190(3) Uani d . . . 1 . .
C C25 0.6603(3) 1.1009(3) 0.35778(9) 0.0268(4) Uani d . . . 1 . .
H H25A 0.762043 1.104736 0.364951 0.040000 Uiso calc U . R 1 . .
H H25B 0.563466 1.168095 0.389046 0.040000 Uiso calc U . R 1 . .
H H25C 0.638431 1.142644 0.319404 0.040000 Uiso calc U . R 1 . .
C C26 0.7062(2) 0.8619(3) 0.41926(8) 0.0233(4) Uani d . . . 1 . .
H H26A 0.797168 0.876515 0.431479 0.035000 Uiso calc U . R 1 . .
H H26B 0.733948 0.746060 0.417886 0.035000 Uiso calc U . R 1 . .
H H26C 0.599932 0.923613 0.447681 0.035000 Uiso calc U . R 1 . .
C C27 0.8516(2) 0.8219(3) 0.31278(9) 0.0243(4) Uani d . . . 1 . .
H H27A 0.947399 0.821934 0.326812 0.036000 Uiso calc U . R 1 . .
H H27B 0.844728 0.869026 0.274445 0.036000 Uiso calc U . R 1 . .
H H27C 0.867553 0.709819 0.308489 0.036000 Uiso calc U . R 1 . .
C C28 0.3877(2) 0.6622(2) 0.39732(8) 0.0171(3) Uani d . . . 1 . .
C C29 0.2683(2) 0.6100(2) 0.39019(8) 0.0215(4) Uani d . . . 1 . .
H H29 0.254819 0.593422 0.351451 0.026000 Uiso calc U . R 1 . .
C C30 0.1684(2) 0.5816(2) 0.43846(9) 0.0258(4) Uani d . . . 1 . .
H H30 0.087798 0.546873 0.432277 0.031000 Uiso calc U . R 1 . .
C C31 0.1863(2) 0.6039(2) 0.49544(9) 0.0251(4) Uani d . . . 1 . .
H H31 0.119521 0.583046 0.528317 0.030000 Uiso calc U . R 1 . .
C C32 0.3020(3) 0.6567(2) 0.50388(9) 0.0260(4) Uani d . . . 1 . .
H H32 0.313708 0.674294 0.542781 0.031000 Uiso calc U . R 1 . .
C C33 0.4017(2) 0.6844(2) 0.45543(8) 0.0217(4) Uani d . . . 1 . .
H H33 0.481758 0.719502 0.462068 0.026000 Uiso calc U . R 1 . .
B B1 0.5152(2) 0.6810(2) 0.34241(9) 0.0155(4) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 B1 . 1.9094(19) ?
Cl2 Si1 . 2.0460(6) ?
Cl3 Si1 . 2.0718(6) ?
P1 N2 . 1.6582(15) ?
P1 C24 . 1.8808(18) ?
P1 C20 . 1.8835(17) ?
P1 B1 . 2.017(2) ?
Si1 N1 . 1.7806(14) ?
Si1 B1 . 2.027(2) ?
N1 C13 . 1.388(2) ?
N1 C1 . 1.465(2) ?
N2 C13 . 1.293(2) ?
C1 C6 . 1.403(2) ?
C1 C2 . 1.411(2) ?
C2 C3 . 1.396(2) ?
C2 C10 . 1.518(2) ?
C3 C4 . 1.384(3) ?
C4 C5 . 1.379(3) ?
C5 C6 . 1.405(2) ?
C6 C7 . 1.520(2) ?
C7 C9 . 1.532(3) ?
C7 C8 . 1.540(3) ?
C10 C12 . 1.531(3) ?
C10 C11 . 1.535(3) ?
C13 C14 . 1.508(2) ?
C14 C19 . 1.398(2) ?
C14 C15 . 1.399(2) ?
C15 C16 . 1.393(2) ?
C16 C17 . 1.385(3) ?
C17 C18 . 1.385(3) ?
C18 C19 . 1.383(2) ?
C20 C21 . 1.535(3) ?
C20 C23 . 1.535(3) ?
C20 C22 . 1.537(3) ?
C24 C25 . 1.535(3) ?
C24 C26 . 1.537(3) ?
C24 C27 . 1.540(2) ?
C28 C29 . 1.398(3) ?
C28 C33 . 1.399(3) ?
C28 B1 . 1.607(2) ?
C29 C30 . 1.395(2) ?
C30 C31 . 1.386(3) ?
C31 C32 . 1.379(3) ?
C32 C33 . 1.394(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 P1 C24 . . 101.03(8) ?
N2 P1 C20 . . 102.98(7) ?
C24 P1 C20 . . 111.52(8) ?
N2 P1 B1 . . 111.59(8) ?
C24 P1 B1 . . 115.44(8) ?
C20 P1 B1 . . 112.93(8) ?
N1 Si1 B1 . . 112.96(7) ?
N1 Si1 Cl2 . . 105.44(5) ?
B1 Si1 Cl2 . . 114.08(6) ?
N1 Si1 Cl3 . . 104.70(5) ?
B1 Si1 Cl3 . . 115.64(6) ?
Cl2 Si1 Cl3 . . 102.86(3) ?
C13 N1 C1 . . 120.55(13) ?
C13 N1 Si1 . . 116.95(11) ?
C1 N1 Si1 . . 121.16(10) ?
C13 N2 P1 . . 135.02(13) ?
C6 C1 C2 . . 121.49(15) ?
C6 C1 N1 . . 120.44(14) ?
C2 C1 N1 . . 118.07(14) ?
C3 C2 C1 . . 118.12(16) ?
C3 C2 C10 . . 118.81(15) ?
C1 C2 C10 . . 123.04(15) ?
C4 C3 C2 . . 121.31(16) ?
C5 C4 C3 . . 119.70(16) ?
C4 C5 C6 . . 121.66(17) ?
C1 C6 C5 . . 117.63(16) ?
C1 C6 C7 . . 124.63(15) ?
C5 C6 C7 . . 117.74(15) ?
C6 C7 C9 . . 111.89(15) ?
C6 C7 C8 . . 109.80(15) ?
C9 C7 C8 . . 109.89(15) ?
C2 C10 C12 . . 111.50(15) ?
C2 C10 C11 . . 111.84(16) ?
C12 C10 C11 . . 110.13(15) ?
N2 C13 N1 . . 125.61(15) ?
N2 C13 C14 . . 113.53(14) ?
N1 C13 C14 . . 120.78(14) ?
C19 C14 C15 . . 118.76(15) ?
C19 C14 C13 . . 116.52(14) ?
C15 C14 C13 . . 124.58(15) ?
C16 C15 C14 . . 119.98(16) ?
C17 C16 C15 . . 120.53(16) ?
C16 C17 C18 . . 119.73(16) ?
C19 C18 C17 . . 120.21(17) ?
C18 C19 C14 . . 120.78(16) ?
C21 C20 C23 . . 108.45(15) ?
C21 C20 C22 . . 107.00(15) ?
C23 C20 C22 . . 110.21(15) ?
C21 C20 P1 . . 109.10(12) ?
C23 C20 P1 . . 110.59(12) ?
C22 C20 P1 . . 111.38(12) ?
C25 C24 C26 . . 109.96(15) ?
C25 C24 C27 . . 106.83(15) ?
C26 C24 C27 . . 109.20(15) ?
C25 C24 P1 . . 112.23(13) ?
C26 C24 P1 . . 110.95(12) ?
C27 C24 P1 . . 107.51(12) ?
C29 C28 C33 . . 116.48(16) ?
C29 C28 B1 . . 122.66(16) ?
C33 C28 B1 . . 120.64(16) ?
C30 C29 C28 . . 121.72(18) ?
C31 C30 C29 . . 120.30(19) ?
C32 C31 C30 . . 119.28(17) ?
C31 C32 C33 . . 120.13(19) ?
C32 C33 C28 . . 122.08(18) ?
C28 B1 Cl1 . . 107.36(12) ?
C28 B1 P1 . . 118.52(12) ?
Cl1 B1 P1 . . 110.51(9) ?
C28 B1 Si1 . . 118.41(13) ?
Cl1 B1 Si1 . . 101.51(9) ?
P1 B1 Si1 . . 99.17(9) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scw3255c
_database_code_depnum_ccdc_archive 'CCDC 2394601'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H54 B N2 P Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         612.77

_chemical_melting_point          ?

_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                   11.8487(6)
_cell_length_b                   10.1385(7)
_cell_length_c                   30.475(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.814(4)
_cell_angle_gamma                90
_cell_volume                     3648.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3472
_cell_measurement_theta_min      2.9103
_cell_measurement_theta_max      68.1495
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328

_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(2)

_diffrn_source                   'Incoatec Microfocus Diamond 2'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'PHOTON 3'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            31379
_diffrn_reflns_av_R_equivalents  0.1731
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         68.34
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             6688
_reflns_number_gt                4231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2361
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.012
_refine_ls_number_reflns         6688
_refine_ls_number_parameters     485
_refine_ls_number_restraints     877
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0901P)²+7.7256P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0013(2)

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'
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'

_computing_data_collection       'APEX5 (Bruker AXS Inc., 2023)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 (Bruker AXS Inc., 2023)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.84008(19) 0.3007(4) 0.39963(10) 0.0324(11) Uani d . . G 1.000000 . .
C C2 0.8752(2) 0.2886(3) 0.44412(9) 0.0326(11) Uani d . . DG 1.000000 . .
C C3 0.9852(3) 0.3230(4) 0.45938(8) 0.0384(12) Uani d . . G 1.000000 . .
H H3 1.009194 0.314692 0.489790 0.046000 Uiso calc U . R 1.000000 . .
C C4 1.0599(2) 0.3694(4) 0.43016(11) 0.0444(14) Uani d . . G 1.000000 . .
H H4 1.135025 0.392918 0.440587 0.053000 Uiso calc U . R 1.000000 . .
C C5 1.0247(2) 0.3815(4) 0.38567(10) 0.0451(15) Uani d . . G 1.000000 . .
H H5 1.075825 0.413293 0.365692 0.054000 Uiso calc U . R 1.000000 . .
C C6 0.9148(2) 0.3472(4) 0.37040(8) 0.0368(12) Uani d . . G 1.000000 . .
C C7 0.8831(4) 0.3578(7) 0.32067(18) 0.0436(14) Uani d . . . 1.000000 . .
H H7 0.803990 0.324196 0.314682 0.052000 Uiso calc U . R 1.000000 . .
C C8 0.8848(5) 0.5018(8) 0.3052(2) 0.0555(17) Uani d . . . 1.000000 . .
H H8A 0.864149 0.505690 0.273392 0.083000 Uiso calc U . R 1.000000 . .
H H8B 0.960970 0.538379 0.311654 0.083000 Uiso calc U . R 1.000000 . .
H H8C 0.830428 0.553362 0.320617 0.083000 Uiso calc U . R 1.000000 . .
C C9 0.9607(5) 0.2726(8) 0.2941(2) 0.0521(17) Uani d . . . 1.000000 . .
H H9A 0.934034 0.276300 0.262786 0.078000 Uiso calc U . R 1.000000 . .
H H9B 0.958939 0.181135 0.304368 0.078000 Uiso calc U . R 1.000000 . .
H H9C 1.038373 0.306288 0.298190 0.078000 Uiso calc U . R 1.000000 . .
C C10 0.7983(6) 0.2286(7) 0.4774(2) 0.0363(15) Uani d U P D 0.835(10) A 1
H H10 0.739302 0.175182 0.459987 0.044000 Uiso calc U P R 0.835(10) A 1
C C11 0.7368(7) 0.3338(8) 0.5008(3) 0.0463(19) Uani d U P D 0.835(10) A 1
H H11A 0.685332 0.292371 0.520241 0.069000 Uiso calc U P R 0.835(10) A 1
H H11B 0.693255 0.389070 0.479108 0.069000 Uiso calc U P R 0.835(10) A 1
H H11C 0.791915 0.388536 0.518334 0.069000 Uiso calc U P R 0.835(10) A 1
C C12 0.8632(6) 0.1345(8) 0.5091(2) 0.049(2) Uani d U P D 0.835(10) A 1
H H12A 0.809694 0.076474 0.522611 0.074000 Uiso calc U P R 0.835(10) A 1
H H12B 0.906593 0.185177 0.532131 0.074000 Uiso calc U P R 0.835(10) A 1
H H12C 0.915055 0.081144 0.493050 0.074000 Uiso calc U P R 0.835(10) A 1
C C10A 0.785(2) 0.249(2) 0.4756(7) 0.039(3) Uani d U P D 0.165(10) A 2
H H10A 0.710276 0.272094 0.460087 0.047000 Uiso calc U P R 0.165(10) A 2
C C11A 0.794(3) 0.326(3) 0.5179(7) 0.042(5) Uani d U P D 0.165(10) A 2
H H11D 0.720380 0.364605 0.522523 0.064000 Uiso calc U P R 0.165(10) A 2
H H11E 0.850419 0.396107 0.516301 0.064000 Uiso calc U P R 0.165(10) A 2
H H11F 0.817497 0.266714 0.542464 0.064000 Uiso calc U P R 0.165(10) A 2
C C12A 0.783(3) 0.101(2) 0.4837(10) 0.048(5) Uani d U P D 0.165(10) A 2
H H12D 0.727186 0.081623 0.504910 0.072000 Uiso calc U P R 0.165(10) A 2
H H12E 0.857698 0.071316 0.495417 0.072000 Uiso calc U P R 0.165(10) A 2
H H12F 0.760868 0.055652 0.455883 0.072000 Uiso calc U P R 0.165(10) A 2
C C13 0.6926(4) 0.1556(6) 0.36572(16) 0.0315(11) Uani d . . D 1.000000 . .
C C14 0.7879(10) 0.0711(13) 0.3493(5) 0.023(3) Uani d . P DG 0.51(2) B 1
C C15 0.8792(11) 0.0242(15) 0.3764(4) 0.031(3) Uani d U P DG 0.51(2) B 1
H H15 0.888905 0.050969 0.406372 0.037000 Uiso calc U P R 0.51(2) B 1
C C16 0.9563(9) -0.0620(14) 0.3598(4) 0.031(3) Uani d U P DG 0.51(2) B 1
H H16 1.018668 -0.094037 0.378340 0.038000 Uiso calc U P R 0.51(2) B 1
C C17 0.9420(8) -0.1012(13) 0.3160(4) 0.034(2) Uani d U P DG 0.51(2) B 1
H H17 0.994712 -0.160051 0.304570 0.041000 Uiso calc U P R 0.51(2) B 1
C C18 0.8507(9) -0.0543(14) 0.2888(4) 0.032(2) Uani d U P DG 0.51(2) B 1
H H18 0.840993 -0.081060 0.258832 0.039000 Uiso calc U P R 0.51(2) B 1
C C19 0.7736(8) 0.0319(13) 0.3054(4) 0.031(3) Uani d U P DG 0.51(2) B 1
H H19 0.711228 0.063947 0.286863 0.037000 Uiso calc U P R 0.51(2) B 1
C C14A 0.7774(13) 0.0458(17) 0.3568(6) 0.030(3) Uani d U P D 0.49(2) B 2
C C15A 0.8713(14) 0.0104(18) 0.3845(5) 0.031(2) Uani d U P D 0.49(2) B 2
H H15A 0.885004 0.051482 0.412403 0.037000 Uiso calc U P R 0.49(2) B 2
C C16A 0.9450(12) -0.0851(16) 0.3713(5) 0.034(3) Uani d U P D 0.49(2) B 2
H H16A 1.005238 -0.114730 0.391478 0.040000 Uiso calc U P R 0.49(2) B 2
C C17A 0.9324(11) -0.1380(15) 0.3294(5) 0.035(2) Uani d U P D 0.49(2) B 2
H H17A 0.986072 -0.199681 0.320255 0.043000 Uiso calc U P R 0.49(2) B 2
C C18A 0.8406(10) -0.1002(16) 0.3008(5) 0.032(2) Uani d U P D 0.49(2) B 2
H H18A 0.830687 -0.136538 0.271952 0.038000 Uiso calc U P R 0.49(2) B 2
C C19A 0.7631(12) -0.0087(16) 0.3145(5) 0.030(3) Uani d U P . 0.49(2) B 2
H H19A 0.700106 0.016838 0.295073 0.036000 Uiso calc U P R 0.49(2) B 2
C C20 0.3903(4) 0.1378(7) 0.30230(17) 0.0399(13) Uani d . . . 1.000000 . .
C C21 0.4457(6) 0.2196(9) 0.26777(19) 0.066(2) Uani d . . . 1.000000 . .
H H21A 0.413626 0.194363 0.238272 0.099000 Uiso calc U . R 1.000000 . .
H H21B 0.527514 0.203400 0.270302 0.099000 Uiso calc U . R 1.000000 . .
H H21C 0.431399 0.313487 0.272611 0.099000 Uiso calc U . R 1.000000 . .
C C22 0.4022(5) -0.0071(8) 0.2906(2) 0.0544(16) Uani d . . . 1.000000 . .
H H22A 0.379047 -0.019922 0.259216 0.082000 Uiso calc U . R 1.000000 . .
H H22B 0.353842 -0.060408 0.308201 0.082000 Uiso calc U . R 1.000000 . .
H H22C 0.481270 -0.034378 0.296698 0.082000 Uiso calc U . R 1.000000 . .
C C23 0.2643(4) 0.1747(7) 0.3019(2) 0.0479(15) Uani d . . . 1.000000 . .
H H23A 0.228952 0.169760 0.271701 0.072000 Uiso calc U . R 1.000000 . .
H H23B 0.257425 0.264708 0.313104 0.072000 Uiso calc U . R 1.000000 . .
H H23C 0.226331 0.113233 0.320636 0.072000 Uiso calc U . R 1.000000 . .
C C24 0.4040(4) 0.1020(5) 0.40332(17) 0.0323(11) Uani d . . . 1.000000 . .
C C25 0.3714(6) -0.0412(6) 0.3946(2) 0.0466(15) Uani d . . . 1.000000 . .
H H25A 0.360836 -0.085441 0.422540 0.070000 Uiso calc U . R 1.000000 . .
H H25B 0.431612 -0.085598 0.380064 0.070000 Uiso calc U . R 1.000000 . .
H H25C 0.300627 -0.045020 0.375491 0.070000 Uiso calc U . R 1.000000 . .
C C26 0.3031(5) 0.1812(6) 0.41702(19) 0.0388(13) Uani d . . . 1.000000 . .
H H26A 0.270495 0.136527 0.441517 0.058000 Uiso calc U . R 1.000000 . .
H H26B 0.245773 0.188236 0.392029 0.058000 Uiso calc U . R 1.000000 . .
H H26C 0.328398 0.269690 0.426325 0.058000 Uiso calc U . R 1.000000 . .
C C27 0.4973(5) 0.1059(6) 0.44213(18) 0.0441(14) Uani d . . . 1.000000 . .
H H27A 0.465856 0.075296 0.469058 0.066000 Uiso calc U . R 1.000000 . .
H H27B 0.525011 0.196491 0.446357 0.066000 Uiso calc U . R 1.000000 . .
H H27C 0.560167 0.048380 0.435497 0.066000 Uiso calc U . R 1.000000 . .
C C28 0.3861(6) 0.4948(7) 0.3531(3) 0.0274(18) Uani d U P DG 0.478(10) C 1
C C29 0.3004(7) 0.5196(9) 0.3805(3) 0.0272(19) Uani d U P DG 0.478(10) C 1
H H29 0.295546 0.468677 0.406404 0.033000 Uiso calc U P R 0.478(10) C 1
C C30 0.2218(6) 0.6187(9) 0.3699(3) 0.032(2) Uani d U P DG 0.478(10) C 1
H H30 0.163211 0.635617 0.388571 0.038000 Uiso calc U P R 0.478(10) C 1
C C31 0.2289(6) 0.6932(7) 0.3319(3) 0.0324(19) Uani d U P DG 0.478(10) C 1
H H31 0.175134 0.760939 0.324647 0.039000 Uiso calc U P R 0.478(10) C 1
C C32 0.3146(7) 0.6684(8) 0.3045(2) 0.0302(19) Uani d U P DG 0.478(10) C 1
H H32 0.319392 0.719323 0.278557 0.036000 Uiso calc U P R 0.478(10) C 1
C C33 0.3932(7) 0.5693(9) 0.3151(2) 0.0283(19) Uani d U P DG 0.478(10) C 1
H H33 0.451728 0.552384 0.296389 0.034000 Uiso calc U P R 0.478(10) C 1
C C28A 0.3769(5) 0.4757(7) 0.3536(2) 0.0241(17) Uani d U P DG 0.522(10) C 2
C C29A 0.3291(7) 0.5352(8) 0.38875(18) 0.0267(18) Uani d U P DG 0.522(10) C 2
H H29A 0.350290 0.506952 0.418014 0.032000 Uiso calc U P R 0.522(10) C 2
C C30A 0.2504(6) 0.6360(8) 0.3811(2) 0.0276(18) Uani d U P DG 0.522(10) C 2
H H30A 0.217791 0.676636 0.405096 0.033000 Uiso calc U P R 0.522(10) C 2
C C31A 0.2195(5) 0.6773(7) 0.3383(3) 0.0342(19) Uani d U P DG 0.522(10) C 2
H H31A 0.165692 0.746225 0.333023 0.041000 Uiso calc U P R 0.522(10) C 2
C C32A 0.2672(7) 0.6179(8) 0.30313(19) 0.0345(19) Uani d U P DG 0.522(10) C 2
H H32A 0.246091 0.646130 0.273868 0.041000 Uiso calc U P R 0.522(10) C 2
C C33A 0.3459(7) 0.5171(8) 0.3108(2) 0.0319(19) Uani d U P DG 0.522(10) C 2
H H33A 0.378590 0.476445 0.286785 0.038000 Uiso calc U P R 0.522(10) C 2
C C34 0.6399(6) 0.7357(7) 0.3646(2) 0.0601(19) Uani d . . . 1.000000 . .
H H34A 0.651880 0.826399 0.375083 0.090000 Uiso calc U . R 1.000000 . .
H H34B 0.559726 0.722980 0.354780 0.090000 Uiso calc U . R 1.000000 . .
H H34C 0.686015 0.719593 0.339863 0.090000 Uiso calc U . R 1.000000 . .
C C35 0.5949(6) 0.6603(7) 0.4570(2) 0.0610(19) Uani d . . . 1.000000 . .
H H35A 0.612122 0.750629 0.466851 0.091000 Uiso calc U . R 1.000000 . .
H H35B 0.612901 0.598923 0.481378 0.091000 Uiso calc U . R 1.000000 . .
H H35C 0.514266 0.653485 0.447050 0.091000 Uiso calc U . R 1.000000 . .
C C36 0.8353(5) 0.6391(6) 0.4284(2) 0.0457(15) Uani d . . . 1.000000 . .
H H36A 0.848095 0.727827 0.440601 0.069000 Uiso calc U . R 1.000000 . .
H H36B 0.880457 0.627171 0.403198 0.069000 Uiso calc U . R 1.000000 . .
H H36C 0.857891 0.573365 0.451049 0.069000 Uiso calc U . R 1.000000 . .
B B1 0.4752(5) 0.3700(7) 0.36373(18) 0.0297(12) Uani d . . D 1.000000 . .
N N1 0.7235(3) 0.2721(4) 0.38503(13) 0.0283(9) Uani d . . . 1.000000 . .
N N2 0.5906(3) 0.1173(5) 0.35328(14) 0.0339(10) Uani d . . . 1.000000 . .
P P1 0.46550(10) 0.18619(14) 0.35611(4) 0.0278(3) Uani d . . . 1.000000 . .
Si Si1 0.62465(11) 0.40894(15) 0.38364(5) 0.0314(4) Uani d . . . 1.000000 . .
Si Si2 0.68199(12) 0.61806(16) 0.41015(5) 0.0362(4) Uani d . . . 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.390000 ?
C1 C6 . 1.390000 ?
C1 N1 . 1.445(4) ?
C2 C3 . 1.390000 ?
C2 C10 . 1.544(7) ?
C2 C10A . 1.545(11) ?
C3 C4 . 1.390000 ?
C4 C5 . 1.390000 ?
C5 C6 . 1.390000 ?
C6 C7 . 1.534(6) ?
C7 C8 . 1.535(10) ?
C7 C9 . 1.540(8) ?
C10 C11 . 1.505(9) ?
C10 C12 . 1.521(10) ?
C10A C11A . 1.503(13) ?
C10A C12A . 1.517(13) ?
C13 N2 . 1.295(6) ?
C13 N1 . 1.356(7) ?
C13 C14 . 1.535(7) ?
C13 C14A . 1.540(9) ?
C14 C15 . 1.390000 ?
C14 C19 . 1.390000 ?
C15 C16 . 1.390000 ?
C16 C17 . 1.390000 ?
C17 C18 . 1.390000 ?
C18 C19 . 1.390000 ?
C14A C15A . 1.386(8) ?
C14A C19A . 1.397(15) ?
C15A C16A . 1.386(8) ?
C16A C17A . 1.382(8) ?
C17A C18A . 1.391(9) ?
C18A C19A . 1.395(14) ?
C20 C22 . 1.521(10) ?
C20 C21 . 1.531(9) ?
C20 C23 . 1.538(7) ?
C20 P1 . 1.865(5) ?
C24 C25 . 1.521(8) ?
C24 C26 . 1.526(7) ?
C24 C27 . 1.551(8) ?
C24 P1 . 1.872(5) ?
C28 C29 . 1.390000 ?
C28 C33 . 1.390000 ?
C28 B1 . 1.663(7) ?
C29 C30 . 1.390000 ?
C30 C31 . 1.390000 ?
C31 C32 . 1.390000 ?
C32 C33 . 1.390000 ?
C28A C29A . 1.390000 ?
C28A C33A . 1.390000 ?
C28A B1 . 1.594(7) ?
C29A C30A . 1.390000 ?
C30A C31A . 1.390000 ?
C31A C32A . 1.390000 ?
C32A C33A . 1.390000 ?
C34 Si2 . 1.867(7) ?
C35 Si2 . 1.879(6) ?
C36 Si2 . 1.867(6) ?
B1 Si1 . 1.865(6) ?
B1 P1 . 1.880(7) ?
N1 Si1 . 1.814(4) ?
N2 P1 . 1.647(4) ?
Si1 Si2 . 2.349(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 120.000000 ?
C2 C1 N1 . . 118.9(3) ?
C6 C1 N1 . . 121.0(3) ?
C1 C2 C3 . . 120.000000 ?
C1 C2 C10 . . 122.0(3) ?
C3 C2 C10 . . 117.9(3) ?
C1 C2 C10A . . 117.6(11) ?
C3 C2 C10A . . 122.2(10) ?
C4 C3 C2 . . 120.000000 ?
C3 C4 C5 . . 120.000000 ?
C6 C5 C4 . . 120.000000 ?
C5 C6 C1 . . 120.000000 ?
C5 C6 C7 . . 117.2(3) ?
C1 C6 C7 . . 122.7(3) ?
C6 C7 C8 . . 111.2(5) ?
C6 C7 C9 . . 111.9(4) ?
C8 C7 C9 . . 110.4(5) ?
C11 C10 C12 . . 112.4(6) ?
C11 C10 C2 . . 111.6(5) ?
C12 C10 C2 . . 111.7(5) ?
C11A C10A C12A . . 111.9(15) ?
C11A C10A C2 . . 113.3(11) ?
C12A C10A C2 . . 112.6(10) ?
N2 C13 N1 . . 126.9(4) ?
N2 C13 C14 . . 115.5(7) ?
N1 C13 C14 . . 116.7(7) ?
N2 C13 C14A . . 109.7(9) ?
N1 C13 C14A . . 123.4(8) ?
C15 C14 C19 . . 120.000000 ?
C15 C14 C13 . . 123.6(8) ?
C19 C14 C13 . . 116.1(8) ?
C14 C15 C16 . . 120.000000 ?
C15 C16 C17 . . 120.000000 ?
C18 C17 C16 . . 120.000000 ?
C19 C18 C17 . . 120.000000 ?
C18 C19 C14 . . 120.000000 ?
C15A C14A C19A . . 119.2(9) ?
C15A C14A C13 . . 125.6(11) ?
C19A C14A C13 . . 114.8(11) ?
C16A C15A C14A . . 119.9(9) ?
C17A C16A C15A . . 121.1(8) ?
C16A C17A C18A . . 119.5(8) ?
C17A C18A C19A . . 119.6(9) ?
C18A C19A C14A . . 120.6(10) ?
C22 C20 C21 . . 107.9(5) ?
C22 C20 C23 . . 110.0(5) ?
C21 C20 C23 . . 109.5(5) ?
C22 C20 P1 . . 114.5(4) ?
C21 C20 P1 . . 105.1(4) ?
C23 C20 P1 . . 109.6(4) ?
C25 C24 C26 . . 110.9(5) ?
C25 C24 C27 . . 108.2(5) ?
C26 C24 C27 . . 107.6(5) ?
C25 C24 P1 . . 114.2(4) ?
C26 C24 P1 . . 109.6(4) ?
C27 C24 P1 . . 106.0(4) ?
C29 C28 C33 . . 120.000000 ?
C29 C28 B1 . . 120.3(5) ?
C33 C28 B1 . . 119.6(5) ?
C28 C29 C30 . . 120.000000 ?
C29 C30 C31 . . 120.000000 ?
C32 C31 C30 . . 120.000000 ?
C31 C32 C33 . . 120.000000 ?
C32 C33 C28 . . 120.000000 ?
C29A C28A C33A . . 120.000000 ?
C29A C28A B1 . . 118.7(5) ?
C33A C28A B1 . . 121.0(5) ?
C30A C29A C28A . . 120.000000 ?
C29A C30A C31A . . 120.000000 ?
C32A C31A C30A . . 120.000000 ?
C33A C32A C31A . . 120.000000 ?
C32A C33A C28A . . 120.000000 ?
C28A B1 Si1 . . 125.4(5) ?
C28 B1 Si1 . . 118.2(5) ?
C28A B1 P1 . . 127.3(5) ?
C28 B1 P1 . . 134.3(5) ?
Si1 B1 P1 . . 107.2(3) ?
C13 N1 C1 . . 121.7(4) ?
C13 N1 Si1 . . 120.3(3) ?
C1 N1 Si1 . . 116.9(3) ?
C13 N2 P1 . . 132.8(4) ?
N2 P1 C20 . . 102.0(2) ?
N2 P1 C24 . . 104.9(2) ?
C20 P1 C24 . . 111.6(3) ?
N2 P1 B1 . . 112.4(2) ?
C20 P1 B1 . . 112.9(3) ?
C24 P1 B1 . . 112.4(2) ?
N1 Si1 B1 . . 116.1(3) ?
N1 Si1 Si2 . . 120.99(15) ?
B1 Si1 Si2 . . 122.8(2) ?
C36 Si2 C34 . . 110.0(3) ?
C36 Si2 C35 . . 109.3(3) ?
C34 Si2 C35 . . 106.8(3) ?
C36 Si2 Si1 . . 116.9(2) ?
C34 Si2 Si1 . . 105.6(2) ?
C35 Si2 Si1 . . 107.8(2) ?

####################################################################### 
# 
# 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_scw3113m
_database_code_depnum_ccdc_archive 'CCDC 2394598'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H90 B2 K2 N4 P2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1157.35

_chemical_melting_point          ?

_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                   8.9473(9)
_cell_length_b                   12.2250(11)
_cell_length_c                   15.6398(16)
_cell_angle_alpha                87.641(3)
_cell_angle_beta                 89.746(4)
_cell_angle_gamma                71.362(3)
_cell_volume                     1619.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.4024
_cell_measurement_theta_max      28.6404
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620

_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            35840
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             8351
_reflns_number_gt                5039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2432
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.009
_refine_ls_number_reflns         8351
_refine_ls_number_parameters     441
_refine_ls_number_restraints     315
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1316P)²+0.7428P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K1 0.47335(10) 0.68443(7) 0.49034(5) 0.0356(2) Uani d . . . 1.000000 . .
P P1 0.72831(10) 0.61061(7) 0.81074(5) 0.0259(2) Uani d . . D 1.000000 . .
Si Si1 0.60341(11) 0.50276(8) 0.65855(6) 0.0297(2) Uani d . . . 1.000000 . .
N N1 0.7584(3) 0.3814(2) 0.71457(17) 0.0240(6) Uani d . . . 1.000000 . .
N N2 0.8096(3) 0.4724(2) 0.83711(19) 0.0298(6) Uani d . . . 1.000000 . .
C C1 0.7782(4) 0.2741(3) 0.6733(2) 0.0249(7) Uani d . . . 1.000000 . .
C C2 0.8681(4) 0.2511(3) 0.5984(2) 0.0270(7) Uani d . . . 1.000000 . .
C C3 0.8752(4) 0.1513(3) 0.5554(2) 0.0304(7) Uani d . . . 1.000000 . .
H H3 0.952673 0.126787 0.508072 0.037000 Uiso calc U . R 1.000000 . .
C C4 0.7999(4) 0.0751(3) 0.5868(2) 0.0333(8) Uani d . . . 1.000000 . .
H H4 0.816322 0.000041 0.558839 0.040000 Uiso calc U . R 1.000000 . .
C C5 0.7131(4) 0.0988(3) 0.6614(2) 0.0296(7) Uani d . . . 1.000000 . .
H H5 0.662773 0.045825 0.683003 0.035000 Uiso calc U . R 1.000000 . .
C C6 0.6980(4) 0.1984(3) 0.7054(2) 0.0263(7) Uani d . . . 1.000000 . .
C C7 0.5902(4) 0.2241(3) 0.7826(2) 0.0313(7) Uani d . . . 1.000000 . .
H H7 0.609263 0.289222 0.812564 0.038000 Uiso calc U . R 1.000000 . .
C C8 0.4174(5) 0.2638(4) 0.7529(3) 0.0455(10) Uani d . . . 1.000000 . .
H H8A 0.348508 0.282431 0.802747 0.068000 Uiso calc U . R 1.000000 . .
H H8B 0.396236 0.201820 0.722393 0.068000 Uiso calc U . R 1.000000 . .
H H8C 0.397060 0.332562 0.714578 0.068000 Uiso calc U . R 1.000000 . .
C C9 0.6244(6) 0.1208(4) 0.8461(3) 0.0498(11) Uani d . . . 1.000000 . .
H H9A 0.562669 0.144030 0.898005 0.075000 Uiso calc U . R 1.000000 . .
H H9B 0.737041 0.093490 0.860734 0.075000 Uiso calc U . R 1.000000 . .
H H9C 0.595489 0.058649 0.820222 0.075000 Uiso calc U . R 1.000000 . .
C C10 0.9515(4) 0.3336(3) 0.5604(2) 0.0321(8) Uani d . . . 1.000000 . .
H H10 0.936490 0.397683 0.600615 0.038000 Uiso calc U . R 1.000000 . .
C C11 0.8782(5) 0.3872(4) 0.4745(3) 0.0427(9) Uani d . . . 1.000000 . .
H H11A 0.933938 0.438959 0.451399 0.064000 Uiso calc U . R 1.000000 . .
H H11B 0.766798 0.431212 0.482422 0.064000 Uiso calc U . R 1.000000 . .
H H11C 0.886838 0.325900 0.434507 0.064000 Uiso calc U . R 1.000000 . .
C C12 1.1282(5) 0.2763(3) 0.5494(3) 0.0471(10) Uani d . . . 1.000000 . .
H H12A 1.174590 0.332791 0.524523 0.071000 Uiso calc U . R 1.000000 . .
H H12B 1.146462 0.211721 0.511229 0.071000 Uiso calc U . R 1.000000 . .
H H12C 1.177260 0.247362 0.605249 0.071000 Uiso calc U . R 1.000000 . .
C C13 0.8265(4) 0.3822(3) 0.7923(2) 0.0261(7) Uani d . . . 1.000000 . .
C C14 0.9287(4) 0.2712(3) 0.8353(2) 0.0299(7) Uani d . . . 1.000000 . .
C C15 1.0525(4) 0.1909(3) 0.7939(3) 0.0359(8) Uani d . . . 1.000000 . .
H H15 1.069515 0.202896 0.734714 0.043000 Uiso calc U . R 1.000000 . .
C C16 1.1510(5) 0.0939(3) 0.8382(3) 0.0436(10) Uani d . . . 1.000000 . .
H H16 1.236825 0.041463 0.809827 0.052000 Uiso calc U . R 1.000000 . .
C C17 1.1236(5) 0.0738(3) 0.9238(3) 0.0488(11) Uani d . . . 1.000000 . .
H H17 1.189468 0.006991 0.954128 0.059000 Uiso calc U . R 1.000000 . .
C C18 0.9995(6) 0.1518(3) 0.9648(3) 0.0490(11) Uani d . . . 1.000000 . .
H H18 0.979370 0.137856 1.023242 0.059000 Uiso calc U . R 1.000000 . .
C C19 0.9049(5) 0.2499(3) 0.9211(2) 0.0381(9) Uani d . . . 1.000000 . .
H H19 0.822038 0.303630 0.950433 0.046000 Uiso calc U . R 1.000000 . .
C C20 0.8902(9) 0.6772(7) 0.8124(5) 0.0323(18) Uani d U P D 0.515(5) A 1
C C21 0.9609(9) 0.6504(6) 0.7238(4) 0.0369(16) Uani d U P D 0.515(5) A 1
H H21A 1.048011 0.682194 0.716430 0.055000 Uiso calc U P R 0.515(5) A 1
H H21B 0.879725 0.685308 0.680073 0.055000 Uiso calc U P R 0.515(5) A 1
H H21C 1.000554 0.566529 0.718035 0.055000 Uiso calc U P R 0.515(5) A 1
C C22 1.021(2) 0.6197(14) 0.8785(8) 0.039(3) Uani d U P D 0.515(5) A 1
H H22A 1.109954 0.649361 0.869012 0.058000 Uiso calc U P R 0.515(5) A 1
H H22B 1.057333 0.535860 0.872434 0.058000 Uiso calc U P R 0.515(5) A 1
H H22C 0.980337 0.637298 0.936336 0.058000 Uiso calc U P R 0.515(5) A 1
C C23 0.8227(10) 0.8073(6) 0.8220(5) 0.0402(18) Uani d U P D 0.515(5) A 1
H H23A 0.902235 0.843436 0.805328 0.060000 Uiso calc U P R 0.515(5) A 1
H H23B 0.793143 0.823219 0.881727 0.060000 Uiso calc U P R 0.515(5) A 1
H H23C 0.729233 0.838804 0.785107 0.060000 Uiso calc U P R 0.515(5) A 1
C C24 0.5934(9) 0.6513(7) 0.9064(5) 0.033(2) Uani d U P D 0.515(5) A 1
C C25 0.697(2) 0.6288(14) 0.9876(11) 0.034(3) Uani d U P D 0.515(5) A 1
H H25A 0.629952 0.635264 1.038187 0.051000 Uiso calc U P R 0.515(5) A 1
H H25B 0.752607 0.685758 0.989111 0.051000 Uiso calc U P R 0.515(5) A 1
H H25C 0.773478 0.550899 0.987189 0.051000 Uiso calc U P R 0.515(5) A 1
C C26 0.4787(9) 0.7762(6) 0.9013(5) 0.0412(19) Uani d U P D 0.515(5) A 1
H H26A 0.400040 0.785871 0.946561 0.062000 Uiso calc U P R 0.515(5) A 1
H H26B 0.425422 0.791874 0.845339 0.062000 Uiso calc U P R 0.515(5) A 1
H H26C 0.537772 0.830339 0.908641 0.062000 Uiso calc U P R 0.515(5) A 1
C C27 0.4923(9) 0.5697(7) 0.9118(5) 0.0391(18) Uani d U P D 0.515(5) A 1
H H27A 0.420779 0.589400 0.960527 0.059000 Uiso calc U P R 0.515(5) A 1
H H27B 0.561510 0.489605 0.919496 0.059000 Uiso calc U P R 0.515(5) A 1
H H27C 0.430660 0.578453 0.858893 0.059000 Uiso calc U P R 0.515(5) A 1
C C20A 0.9239(8) 0.6400(7) 0.7961(5) 0.0317(19) Uani d U P D 0.485(5) A 2
C C21A 1.0342(9) 0.5462(6) 0.7422(5) 0.0382(18) Uani d U P D 0.485(5) A 2
H H21D 1.129510 0.566275 0.728741 0.057000 Uiso calc U P R 0.485(5) A 2
H H21E 0.980273 0.540498 0.688996 0.057000 Uiso calc U P R 0.485(5) A 2
H H21F 1.063227 0.471882 0.774494 0.057000 Uiso calc U P R 0.485(5) A 2
C C22A 1.007(3) 0.6346(17) 0.8831(9) 0.047(4) Uani d U P D 0.485(5) A 2
H H22D 1.112318 0.641694 0.873624 0.071000 Uiso calc U P R 0.485(5) A 2
H H22E 1.017818 0.560705 0.913354 0.071000 Uiso calc U P R 0.485(5) A 2
H H22F 0.945003 0.698140 0.917651 0.071000 Uiso calc U P R 0.485(5) A 2
C C23A 0.9013(9) 0.7577(6) 0.7507(6) 0.0420(19) Uani d U P D 0.485(5) A 2
H H23D 0.998925 0.777287 0.754914 0.063000 Uiso calc U P R 0.485(5) A 2
H H23E 0.815361 0.816874 0.777821 0.063000 Uiso calc U P R 0.485(5) A 2
H H23F 0.874985 0.754389 0.690296 0.063000 Uiso calc U P R 0.485(5) A 2
C C24A 0.6249(11) 0.6812(7) 0.9087(5) 0.032(2) Uani d U P D 0.485(5) A 2
C C25A 0.700(3) 0.6386(16) 0.9972(12) 0.040(4) Uani d U P D 0.485(5) A 2
H H25D 0.621263 0.667220 1.041618 0.059000 Uiso calc U P R 0.485(5) A 2
H H25E 0.788926 0.667465 1.005710 0.059000 Uiso calc U P R 0.485(5) A 2
H H25F 0.737629 0.553912 1.000538 0.059000 Uiso calc U P R 0.485(5) A 2
C C26A 0.5890(11) 0.8133(6) 0.8967(5) 0.0395(19) Uani d U P D 0.485(5) A 2
H H26D 0.511509 0.852438 0.939117 0.059000 Uiso calc U P R 0.485(5) A 2
H H26E 0.546418 0.838749 0.839002 0.059000 Uiso calc U P R 0.485(5) A 2
H H26F 0.686373 0.832301 0.904370 0.059000 Uiso calc U P R 0.485(5) A 2
C C27A 0.4686(9) 0.6549(8) 0.9038(5) 0.0371(17) Uani d U P D 0.485(5) A 2
H H27D 0.405363 0.683786 0.954294 0.056000 Uiso calc U P R 0.485(5) A 2
H H27E 0.490185 0.571237 0.901876 0.056000 Uiso calc U P R 0.485(5) A 2
H H27F 0.410367 0.692909 0.852016 0.056000 Uiso calc U P R 0.485(5) A 2
C C28 0.4812(4) 0.7595(3) 0.6809(2) 0.0259(7) Uani d . . . 1.000000 . .
C C29 0.5236(4) 0.8532(3) 0.6429(2) 0.0305(7) Uani d . . . 1.000000 . .
H H29 0.633067 0.854566 0.653508 0.037000 Uiso calc U . R 1.000000 . .
C C30 0.4102(5) 0.9566(3) 0.6170(3) 0.0383(9) Uani d . . . 1.000000 . .
H H30 0.442265 1.017354 0.591612 0.046000 Uiso calc U . R 1.000000 . .
C C31 0.2525(5) 0.9720(3) 0.6277(3) 0.0413(9) Uani d . . . 1.000000 . .
H H31 0.175819 1.043522 0.611102 0.050000 Uiso calc U . R 1.000000 . .
C C32 0.2063(4) 0.8823(3) 0.6630(3) 0.0382(9) Uani d . . . 1.000000 . .
H H32 0.097360 0.891830 0.669904 0.046000 Uiso calc U . R 1.000000 . .
C C33 0.3183(4) 0.7788(3) 0.6880(2) 0.0325(8) Uani d . . . 1.000000 . .
H H33 0.283564 0.718068 0.711122 0.039000 Uiso calc U . R 1.000000 . .
B B1 0.6037(5) 0.6393(3) 0.7108(2) 0.0268(8) Uani d . . . 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 C28 . 3.162(3) ?
K1 C3 2_666 3.189(4) ?
K1 C2 2_666 3.208(3) ?
K1 C1 2_666 3.330(3) ?
K1 Si1 . 3.3320(12) ?
K1 C29 . 3.341(4) ?
K1 C4 2_666 3.349(4) ?
K1 C6 2_666 3.471(3) ?
K1 C33 . 3.471(4) ?
K1 C5 2_666 3.483(3) ?
K1 Si1 2_666 3.5479(13) ?
K1 K1 2_666 4.3781(16) ?
P1 N2 . 1.648(3) ?
P1 C20 . 1.875(6) ?
P1 B1 . 1.878(4) ?
P1 C24A . 1.879(6) ?
P1 C24 . 1.898(6) ?
P1 C20A . 1.907(6) ?
Si1 N1 . 1.866(3) ?
Si1 B1 . 1.889(4) ?
N1 C13 . 1.363(4) ?
N1 C1 . 1.445(4) ?
N2 C13 . 1.299(4) ?
C1 C2 . 1.405(5) ?
C1 C6 . 1.416(5) ?
C2 C3 . 1.401(5) ?
C2 C10 . 1.535(5) ?
C3 C4 . 1.387(5) ?
C4 C5 . 1.388(5) ?
C5 C6 . 1.392(5) ?
C6 C7 . 1.521(5) ?
C7 C9 . 1.525(5) ?
C7 C8 . 1.533(5) ?
C10 C12 . 1.523(5) ?
C10 C11 . 1.524(6) ?
C13 C14 . 1.506(4) ?
C14 C19 . 1.385(5) ?
C14 C15 . 1.400(5) ?
C15 C16 . 1.390(5) ?
C16 C17 . 1.386(6) ?
C17 C18 . 1.387(6) ?
C18 C19 . 1.382(5) ?
C20 C23 . 1.524(9) ?
C20 C21 . 1.525(10) ?
C20 C22 . 1.538(9) ?
C24 C25 . 1.537(9) ?
C24 C26 . 1.543(8) ?
C24 C27 . 1.545(10) ?
C20A C21A . 1.532(10) ?
C20A C23A . 1.532(10) ?
C20A C22A . 1.545(9) ?
C24A C27A . 1.534(10) ?
C24A C25A . 1.537(9) ?
C24A C26A . 1.546(9) ?
C28 C33 . 1.405(5) ?
C28 C29 . 1.424(5) ?
C28 B1 . 1.581(5) ?
C29 C30 . 1.390(5) ?
C30 C31 . 1.373(6) ?
C31 C32 . 1.384(6) ?
C32 C33 . 1.382(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C28 K1 C3 . 2_666 96.84(9) ?
C28 K1 C2 . 2_666 116.35(9) ?
C3 K1 C2 2_666 2_666 25.30(8) ?
C28 K1 C1 . 2_666 139.75(8) ?
C3 K1 C1 2_666 2_666 43.25(8) ?
C2 K1 C1 2_666 2_666 24.73(8) ?
C28 K1 Si1 . . 55.16(6) ?
C3 K1 Si1 2_666 . 129.58(7) ?
C2 K1 Si1 2_666 . 126.28(7) ?
C1 K1 Si1 2_666 . 139.55(6) ?
C28 K1 C29 . . 25.10(8) ?
C3 K1 C29 2_666 . 93.40(9) ?
C2 K1 C29 2_666 . 118.03(9) ?
C1 K1 C29 2_666 . 133.67(8) ?
Si1 K1 C29 . . 76.01(6) ?
C28 K1 C4 . 2_666 97.79(9) ?
C3 K1 C4 2_666 2_666 24.33(9) ?
C2 K1 C4 2_666 2_666 43.46(8) ?
C1 K1 C4 2_666 2_666 49.30(8) ?
Si1 K1 C4 . 2_666 146.68(7) ?
C29 K1 C4 . 2_666 84.58(9) ?
C28 K1 C6 . 2_666 139.10(8) ?
C3 K1 C6 2_666 2_666 49.50(8) ?
C2 K1 C6 2_666 2_666 42.98(8) ?
C1 K1 C6 2_666 2_666 23.91(8) ?
Si1 K1 C6 . 2_666 161.93(6) ?
C29 K1 C6 . 2_666 121.09(8) ?
C4 K1 C6 2_666 2_666 41.62(8) ?
C28 K1 C33 . . 23.88(8) ?
C3 K1 C33 2_666 . 76.56(9) ?
C2 K1 C33 2_666 . 93.18(9) ?
C1 K1 C33 2_666 . 117.48(9) ?
Si1 K1 C33 . . 63.21(6) ?
C29 K1 C33 . . 40.98(9) ?
C4 K1 C33 2_666 . 84.37(9) ?
C6 K1 C33 2_666 . 124.65(8) ?
C28 K1 C5 . 2_666 116.86(8) ?
C3 K1 C5 2_666 2_666 41.84(9) ?
C2 K1 C5 2_666 2_666 49.31(8) ?
C1 K1 C5 2_666 2_666 41.33(8) ?
Si1 K1 C5 . 2_666 170.02(7) ?
C29 K1 C5 . 2_666 98.05(8) ?
C4 K1 C5 2_666 2_666 23.34(9) ?
C6 K1 C5 2_666 2_666 23.10(8) ?
C33 K1 C5 . 2_666 107.03(8) ?
C28 K1 Si1 . 2_666 150.05(7) ?
C3 K1 Si1 2_666 2_666 85.12(7) ?
C2 K1 Si1 2_666 2_666 60.07(6) ?
C1 K1 Si1 2_666 2_666 46.69(6) ?
Si1 K1 Si1 . 2_666 101.03(3) ?
C29 K1 Si1 . 2_666 174.71(7) ?
C4 K1 Si1 2_666 2_666 95.98(7) ?
C6 K1 Si1 2_666 2_666 61.44(6) ?
C33 K1 Si1 . 2_666 133.79(7) ?
C5 K1 Si1 2_666 2_666 84.24(6) ?
C28 K1 K1 . 2_666 105.51(6) ?
C3 K1 K1 2_666 2_666 114.58(7) ?
C2 K1 K1 2_666 2_666 92.64(6) ?
C1 K1 K1 2_666 2_666 91.33(6) ?
Si1 K1 K1 . 2_666 52.69(2) ?
C29 K1 K1 . 2_666 128.53(7) ?
C4 K1 K1 2_666 2_666 136.09(7) ?
C6 K1 K1 2_666 2_666 109.64(6) ?
C33 K1 K1 . 2_666 102.58(7) ?
C5 K1 K1 2_666 2_666 131.93(6) ?
Si1 K1 K1 2_666 2_666 48.33(2) ?
N2 P1 C20 . . 106.7(3) ?
N2 P1 B1 . . 113.96(16) ?
C20 P1 B1 . . 116.3(3) ?
N2 P1 C24A . . 106.7(3) ?
B1 P1 C24A . . 115.2(3) ?
N2 P1 C24 . . 97.9(3) ?
C20 P1 C24 . . 111.9(4) ?
B1 P1 C24 . . 108.6(3) ?
N2 P1 C20A . . 94.8(3) ?
B1 P1 C20A . . 113.7(3) ?
C24A P1 C20A . . 110.5(4) ?
N1 Si1 B1 . . 106.53(15) ?
N1 Si1 K1 . . 151.40(9) ?
B1 Si1 K1 . . 82.48(12) ?
N1 Si1 K1 . 2_666 92.11(9) ?
B1 Si1 K1 . 2_666 160.87(12) ?
K1 Si1 K1 . 2_666 78.97(3) ?
C13 N1 C1 . . 120.8(3) ?
C13 N1 Si1 . . 127.4(2) ?
C1 N1 Si1 . . 110.6(2) ?
C13 N2 P1 . . 130.0(3) ?
C2 C1 C6 . . 121.3(3) ?
C2 C1 N1 . . 118.9(3) ?
C6 C1 N1 . . 119.6(3) ?
C2 C1 K1 . 2_666 72.78(19) ?
C6 C1 K1 . 2_666 83.65(19) ?
N1 C1 K1 . 2_666 110.57(18) ?
C3 C2 C1 . . 118.0(3) ?
C3 C2 C10 . . 119.4(3) ?
C1 C2 C10 . . 122.5(3) ?
C3 C2 K1 . 2_666 76.6(2) ?
C1 C2 K1 . 2_666 82.49(19) ?
C10 C2 K1 . 2_666 108.1(2) ?
C4 C3 C2 . . 121.4(3) ?
C4 C3 K1 . 2_666 84.3(2) ?
C2 C3 K1 . 2_666 78.11(19) ?
C3 C4 C5 . . 119.6(3) ?
C3 C4 K1 . 2_666 71.4(2) ?
C5 C4 K1 . 2_666 83.8(2) ?
C4 C5 C6 . . 121.5(3) ?
C4 C5 K1 . 2_666 72.9(2) ?
C6 C5 K1 . 2_666 77.98(19) ?
C5 C6 C1 . . 118.1(3) ?
C5 C6 C7 . . 118.8(3) ?
C1 C6 C7 . . 123.0(3) ?
C5 C6 K1 . 2_666 78.93(19) ?
C1 C6 K1 . 2_666 72.44(18) ?
C7 C6 K1 . 2_666 116.1(2) ?
C6 C7 C9 . . 112.1(3) ?
C6 C7 C8 . . 109.8(3) ?
C9 C7 C8 . . 111.0(3) ?
C12 C10 C11 . . 109.2(3) ?
C12 C10 C2 . . 113.2(3) ?
C11 C10 C2 . . 111.1(3) ?
N2 C13 N1 . . 126.0(3) ?
N2 C13 C14 . . 113.5(3) ?
N1 C13 C14 . . 120.4(3) ?
C19 C14 C15 . . 118.1(3) ?
C19 C14 C13 . . 118.7(3) ?
C15 C14 C13 . . 123.1(3) ?
C16 C15 C14 . . 120.9(4) ?
C17 C16 C15 . . 119.8(4) ?
C16 C17 C18 . . 119.6(4) ?
C19 C18 C17 . . 120.3(4) ?
C18 C19 C14 . . 121.2(4) ?
C23 C20 C21 . . 110.5(6) ?
C23 C20 C22 . . 112.0(7) ?
C21 C20 C22 . . 107.4(9) ?
C23 C20 P1 . . 110.7(5) ?
C21 C20 P1 . . 101.6(5) ?
C22 C20 P1 . . 114.1(11) ?
C25 C24 C26 . . 111.1(8) ?
C25 C24 C27 . . 107.8(7) ?
C26 C24 C27 . . 107.3(6) ?
C25 C24 P1 . . 108.1(10) ?
C26 C24 P1 . . 114.4(5) ?
C27 C24 P1 . . 107.8(5) ?
C21A C20A C23A . . 108.4(6) ?
C21A C20A C22A . . 106.9(8) ?
C23A C20A C22A . . 109.4(10) ?
C21A C20A P1 . . 109.4(5) ?
C23A C20A P1 . . 111.6(6) ?
C22A C20A P1 . . 110.9(13) ?
C27A C24A C25A . . 108.3(9) ?
C27A C24A C26A . . 108.3(7) ?
C25A C24A C26A . . 110.2(8) ?
C27A C24A P1 . . 101.6(5) ?
C25A C24A P1 . . 119.1(11) ?
C26A C24A P1 . . 108.7(5) ?
C33 C28 C29 . . 115.1(3) ?
C33 C28 B1 . . 120.6(3) ?
C29 C28 B1 . . 124.3(3) ?
C33 C28 K1 . . 90.5(2) ?
C29 C28 K1 . . 84.5(2) ?
B1 C28 K1 . . 93.01(19) ?
C30 C29 C28 . . 121.6(3) ?
C30 C29 K1 . . 99.6(2) ?
C28 C29 K1 . . 70.43(18) ?
C31 C30 C29 . . 120.8(4) ?
C30 C31 C32 . . 119.4(3) ?
C33 C32 C31 . . 120.1(3) ?
C32 C33 C28 . . 122.9(3) ?
C32 C33 K1 . . 100.0(2) ?
C28 C33 K1 . . 65.64(19) ?
C28 B1 P1 . . 125.6(2) ?
C28 B1 Si1 . . 120.1(3) ?
P1 B1 Si1 . . 113.05(19) ?

####################################################################### 
# 
# 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_scw3167m
_database_code_depnum_ccdc_archive 'CCDC 2394602'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H59 B F3 N2 O3 P S Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         810.85

_chemical_melting_point          ?

_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                   16.6108(7)
_cell_length_b                   10.1947(4)
_cell_length_c                   25.8173(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.0710(15)
_cell_angle_gamma                90
_cell_volume                     4372.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8958
_cell_measurement_theta_min      2.3440
_cell_measurement_theta_max      26.3323
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728

_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            43201
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;
;

_reflns_number_total             8940
_reflns_number_gt                5576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1789
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      0.995
_refine_ls_number_reflns         8940
_refine_ls_number_parameters     593
_refine_ls_number_restraints     580
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+3.5650P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.31813(18) 0.6162(3) 0.46748(12) 0.0248(7) Uani d . . . 1.000000 . .
C C2 0.27108(19) 0.5020(3) 0.47118(12) 0.0269(7) Uani d . . . 1.000000 . .
C C3 0.2265(2) 0.4811(3) 0.51623(13) 0.0329(8) Uani d . . . 1.000000 . .
H H3 0.194793 0.403919 0.519302 0.040000 Uiso calc U . R 1.000000 . .
C C4 0.6098(2) 0.7136(3) 0.20709(13) 0.0312(7) Uani d . . . 1.000000 . .
H H4 0.644405 0.698145 0.235785 0.037000 Uiso calc U . R 1.000000 . .
C C5 0.5879(2) 0.7055(4) 0.11555(15) 0.0419(9) Uani d . . . 1.000000 . .
H H5 0.605485 0.683210 0.081672 0.050000 Uiso calc U . R 1.000000 . .
C C6 0.2277(2) 0.5706(4) 0.55650(13) 0.0358(8) Uani d . . . 1.000000 . .
H H6 0.196867 0.555261 0.586857 0.043000 Uiso calc U . R 1.000000 . .
C C7 0.2739(2) 0.6820(3) 0.55226(13) 0.0328(8) Uani d . . . 1.000000 . .
H H7 0.274490 0.743237 0.579996 0.039000 Uiso calc U . R 1.000000 . .
C C8 0.3199(2) 0.7073(3) 0.50808(12) 0.0285(7) Uani d . . . 1.000000 . .
C C9 0.3719(2) 0.8304(3) 0.50613(13) 0.0326(8) Uani d . . . 1.000000 . .
H H9 0.385468 0.847306 0.468998 0.039000 Uiso calc U . R 1.000000 . .
C C10 0.4512(2) 0.8081(4) 0.53524(14) 0.0394(9) Uani d . . . 1.000000 . .
H H10A 0.486027 0.884978 0.531004 0.059000 Uiso calc U . R 1.000000 . .
H H10B 0.478306 0.730486 0.521200 0.059000 Uiso calc U . R 1.000000 . .
H H10C 0.440041 0.794593 0.572115 0.059000 Uiso calc U . R 1.000000 . .
C C11 0.3292(3) 0.9523(4) 0.52687(15) 0.0461(10) Uani d . . . 1.000000 . .
H H11A 0.361521 1.030290 0.519088 0.069000 Uiso calc U . R 1.000000 . .
H H11B 0.322466 0.944365 0.564441 0.069000 Uiso calc U . R 1.000000 . .
H H11C 0.276288 0.960460 0.510374 0.069000 Uiso calc U . R 1.000000 . .
C C12 0.2705(2) 0.3979(3) 0.42938(12) 0.0299(7) Uani d . . . 1.000000 . .
H H12 0.294062 0.438217 0.397496 0.036000 Uiso calc U . R 1.000000 . .
C C13 0.1867(2) 0.3488(4) 0.41532(15) 0.0451(10) Uani d . . . 1.000000 . .
H H13A 0.190409 0.288042 0.386012 0.068000 Uiso calc U . R 1.000000 . .
H H13B 0.152575 0.423435 0.405767 0.068000 Uiso calc U . R 1.000000 . .
H H13C 0.163173 0.303408 0.445138 0.068000 Uiso calc U . R 1.000000 . .
C C14 0.3247(3) 0.2832(4) 0.44466(15) 0.0458(10) Uani d . . . 1.000000 . .
H H14A 0.327107 0.220078 0.416073 0.069000 Uiso calc U . R 1.000000 . .
H H14B 0.302689 0.240119 0.475491 0.069000 Uiso calc U . R 1.000000 . .
H H14C 0.378930 0.315742 0.452220 0.069000 Uiso calc U . R 1.000000 . .
C C15 0.34663(19) 0.6939(3) 0.38361(12) 0.0238(7) Uani d . . D 1.000000 . .
C C16 0.2614(3) 0.7442(10) 0.3770(4) 0.0270(14) Uani d U P DG 0.64(2) A 1
C C17 0.2076(4) 0.6732(8) 0.3467(4) 0.0333(15) Uani d U P G 0.64(2) A 1
H H17 0.224671 0.594663 0.330205 0.040000 Uiso calc U P R 0.64(2) A 1
C C18 0.1290(3) 0.7170(9) 0.3406(4) 0.0364(17) Uani d U P G 0.64(2) A 1
H H18 0.092234 0.668463 0.319850 0.044000 Uiso calc U P R 0.64(2) A 1
C C19 0.1041(2) 0.8319(11) 0.3647(3) 0.0372(18) Uani d U P G 0.64(2) A 1
H H19 0.050297 0.861851 0.360503 0.045000 Uiso calc U P R 0.64(2) A 1
C C20 0.1578(4) 0.9029(10) 0.3950(3) 0.0359(16) Uani d U P G 0.64(2) A 1
H H20 0.140798 0.981440 0.411511 0.043000 Uiso calc U P R 0.64(2) A 1
C C21 0.2365(4) 0.8591(10) 0.4012(4) 0.0326(15) Uani d U P G 0.64(2) A 1
H H21 0.273236 0.907643 0.421866 0.039000 Uiso calc U P R 0.64(2) A 1
C C16A 0.2616(5) 0.7325(17) 0.3721(7) 0.027(2) Uani d U P DG 0.36(2) A 2
C C17A 0.2192(8) 0.6580(14) 0.3361(7) 0.033(2) Uani d U P G 0.36(2) A 2
H H17A 0.245383 0.588664 0.318222 0.039000 Uiso calc U P R 0.36(2) A 2
C C18A 0.1386(7) 0.6849(14) 0.3264(6) 0.037(2) Uani d U P G 0.36(2) A 2
H H18A 0.109623 0.634001 0.301838 0.044000 Uiso calc U P R 0.36(2) A 2
C C19A 0.1003(4) 0.7864(17) 0.3526(5) 0.037(2) Uani d U P G 0.36(2) A 2
H H19A 0.045228 0.804783 0.345951 0.044000 Uiso calc U P R 0.36(2) A 2
C C20A 0.1427(7) 0.8609(16) 0.3885(5) 0.036(2) Uani d U P G 0.36(2) A 2
H H20A 0.116591 0.930229 0.406448 0.043000 Uiso calc U P R 0.36(2) A 2
C C21A 0.2234(7) 0.8340(16) 0.3983(6) 0.032(2) Uani d U P G 0.36(2) A 2
H H21A 0.252352 0.884893 0.422832 0.038000 Uiso calc U P R 0.36(2) A 2
C C22 0.5656(2) 0.6594(4) 0.38116(13) 0.0341(8) Uani d . . . 1.000000 . .
C C23 0.5520(2) 0.7851(4) 0.41167(13) 0.0410(9) Uani d . . . 1.000000 . .
H H23A 0.591328 0.790469 0.439941 0.062000 Uiso calc U . R 1.000000 . .
H H23B 0.497468 0.785009 0.426052 0.062000 Uiso calc U . R 1.000000 . .
H H23C 0.558559 0.860834 0.388672 0.062000 Uiso calc U . R 1.000000 . .
C C24 0.5601(2) 0.5417(4) 0.41794(15) 0.0469(10) Uani d . . . 1.000000 . .
H H24A 0.599241 0.552244 0.446097 0.070000 Uiso calc U . R 1.000000 . .
H H24B 0.571955 0.460904 0.398818 0.070000 Uiso calc U . R 1.000000 . .
H H24C 0.505733 0.536601 0.432434 0.070000 Uiso calc U . R 1.000000 . .
C C25 0.6515(2) 0.6622(4) 0.35739(15) 0.0447(10) Uani d . . . 1.000000 . .
H H25A 0.691468 0.668890 0.385210 0.067000 Uiso calc U . R 1.000000 . .
H H25B 0.656475 0.738034 0.334291 0.067000 Uiso calc U . R 1.000000 . .
H H25C 0.660678 0.581440 0.337673 0.067000 Uiso calc U . R 1.000000 . .
C C26 0.4755(2) 0.4926(3) 0.29767(15) 0.0377(9) Uani d . . . 1.000000 . .
C C27 0.4334(3) 0.3983(4) 0.33534(17) 0.0514(11) Uani d . . . 1.000000 . .
H H27A 0.427150 0.312277 0.318876 0.077000 Uiso calc U . R 1.000000 . .
H H27B 0.380247 0.433235 0.344341 0.077000 Uiso calc U . R 1.000000 . .
H H27C 0.465903 0.389222 0.366840 0.077000 Uiso calc U . R 1.000000 . .
C C28 0.5554(3) 0.4328(4) 0.28027(19) 0.0559(12) Uani d . . . 1.000000 . .
H H28A 0.544928 0.352866 0.260266 0.084000 Uiso calc U . R 1.000000 . .
H H28B 0.588004 0.411112 0.310751 0.084000 Uiso calc U . R 1.000000 . .
H H28C 0.584442 0.495972 0.258650 0.084000 Uiso calc U . R 1.000000 . .
C C29 0.4198(3) 0.5097(4) 0.25085(16) 0.0535(11) Uani d . . . 1.000000 . .
H H29A 0.407169 0.423486 0.236135 0.080000 Uiso calc U . R 1.000000 . .
H H29B 0.446707 0.563633 0.224651 0.080000 Uiso calc U . R 1.000000 . .
H H29C 0.369940 0.552823 0.261800 0.080000 Uiso calc U . R 1.000000 . .
C C30 0.5337(2) 0.7660(3) 0.21604(12) 0.0280(7) Uani d . . . 1.000000 . .
C C31 0.6368(2) 0.6831(4) 0.15787(14) 0.0379(8) Uani d . . . 1.000000 . .
H H31 0.689001 0.646867 0.153212 0.045000 Uiso calc U . R 1.000000 . .
C C32 0.5130(2) 0.7609(5) 0.12324(15) 0.0501(11) Uani d . . . 1.000000 . .
H H32 0.479309 0.779015 0.094348 0.060000 Uiso calc U . R 1.000000 . .
C C33 0.4868(2) 0.7899(4) 0.17230(13) 0.0390(9) Uani d . . . 1.000000 . .
H H33 0.434978 0.827624 0.176576 0.047000 Uiso calc U . R 1.000000 . .
C C34 0.3807(3) 1.0128(4) 0.33087(19) 0.0559(12) Uani d . . . 1.000000 . .
H H34A 0.387179 1.085732 0.306513 0.084000 Uiso calc U . R 1.000000 . .
H H34B 0.421996 1.018788 0.357939 0.084000 Uiso calc U . R 1.000000 . .
H H34C 0.327230 1.017098 0.346716 0.084000 Uiso calc U . R 1.000000 . .
C C35 0.3051(2) 0.8391(4) 0.24997(15) 0.0479(10) Uani d . . . 1.000000 . .
H H35A 0.310564 0.903973 0.222189 0.072000 Uiso calc U . R 1.000000 . .
H H35B 0.254729 0.854548 0.268738 0.072000 Uiso calc U . R 1.000000 . .
H H35C 0.304419 0.750725 0.235021 0.072000 Uiso calc U . R 1.000000 . .
C C36 0.6758(2) 1.0434(4) 0.24973(16) 0.0423(9) Uani d . . . 1.000000 . .
C C37 0.0526(4) 0.6387(7) 0.4741(3) 0.0775(19) Uani d U P D 0.802(5) B 1
H H37A 0.050256 0.630901 0.511858 0.116000 Uiso calc U P R 0.802(5) B 1
H H37B 0.101250 0.687034 0.464206 0.116000 Uiso calc U P R 0.802(5) B 1
H H37C 0.053938 0.551032 0.458550 0.116000 Uiso calc U P R 0.802(5) B 1
C C38 -0.0188(2) 0.7097(4) 0.45539(16) 0.0548(13) Uani d U P DG 0.802(5) B 1
C C39 -0.0593(3) 0.6667(4) 0.41139(16) 0.0539(13) Uani d U P DG 0.802(5) B 1
H H39 -0.042489 0.588754 0.394356 0.065000 Uiso calc U P R 0.802(5) B 1
C C40 -0.1243(3) 0.7377(4) 0.39229(16) 0.0594(15) Uani d U P DG 0.802(5) B 1
H H40 -0.151927 0.708338 0.362219 0.071000 Uiso calc U P R 0.802(5) B 1
C C41 -0.1489(2) 0.8517(4) 0.41721(16) 0.0585(13) Uani d U P DG 0.802(5) B 1
H H41 -0.193290 0.900280 0.404163 0.070000 Uiso calc U P R 0.802(5) B 1
C C42 -0.1084(3) 0.8947(3) 0.46122(15) 0.0580(13) Uani d U P DG 0.802(5) B 1
H H42 -0.125214 0.972639 0.478245 0.070000 Uiso calc U P R 0.802(5) B 1
C C43 -0.0434(3) 0.8237(4) 0.48031(14) 0.0582(13) Uani d U P DG 0.802(5) B 1
H H43 -0.015774 0.853057 0.510383 0.070000 Uiso calc U P R 0.802(5) B 1
C C37A -0.1687(16) 0.768(3) 0.3502(9) 0.097(5) Uani d U P D 0.198(5) B 2
H H37D -0.174632 0.686730 0.330573 0.146000 Uiso calc U P R 0.198(5) B 2
H H37E -0.148107 0.837420 0.327378 0.146000 Uiso calc U P R 0.198(5) B 2
H H37F -0.221122 0.794811 0.364094 0.146000 Uiso calc U P R 0.198(5) B 2
C C38A -0.1122(17) 0.748(2) 0.3930(9) 0.061(2) Uani d U P D 0.198(5) B 2
C C39A -0.1055(13) 0.8436(18) 0.4307(8) 0.062(2) Uani d U P D 0.198(5) B 2
H H39A -0.136939 0.921251 0.428573 0.074000 Uiso calc U P R 0.198(5) B 2
C C40A -0.0527(16) 0.826(2) 0.4716(8) 0.058(2) Uani d U P D 0.198(5) B 2
H H40A -0.047333 0.891432 0.497510 0.070000 Uiso calc U P R 0.198(5) B 2
C C41A -0.0078(14) 0.712(2) 0.4744(8) 0.057(2) Uani d U P D 0.198(5) B 2
H H41A 0.027871 0.698871 0.502789 0.069000 Uiso calc U P R 0.198(5) B 2
C C42A -0.0140(11) 0.6145(17) 0.4364(7) 0.056(3) Uani d U P D 0.198(5) B 2
H H42A 0.017756 0.537154 0.438440 0.067000 Uiso calc U P R 0.198(5) B 2
C C43A -0.0675(14) 0.6332(19) 0.3956(8) 0.059(2) Uani d U P D 0.198(5) B 2
H H43A -0.073301 0.567813 0.369650 0.070000 Uiso calc U P R 0.198(5) B 2
B B1 0.5053(2) 0.8040(4) 0.27340(14) 0.0269(8) Uani d . . . 1.000000 . .
F F1 0.66760(16) 0.9936(2) 0.20281(9) 0.0619(7) Uani d . . . 1.000000 . .
F F2 0.73133(14) 0.9770(2) 0.27466(12) 0.0686(8) Uani d . . . 1.000000 . .
F F3 0.70017(14) 1.1675(2) 0.24487(10) 0.0531(6) Uani d . . . 1.000000 . .
N N1 0.37134(15) 0.6358(2) 0.42435(9) 0.0240(6) Uani d . . . 1.000000 . .
N N2 0.39881(15) 0.7205(2) 0.34179(9) 0.0226(5) Uani d . . . 1.000000 . .
O O1 0.56999(13) 0.8993(2) 0.29741(8) 0.0291(5) Uani d . . . 1.000000 . .
O O2 0.59820(19) 1.1137(3) 0.33095(10) 0.0522(8) Uani d . . . 1.000000 . .
O O3 0.52240(15) 1.0911(2) 0.24990(10) 0.0423(6) Uani d . . . 1.000000 . .
P P1 0.49169(5) 0.65852(8) 0.32653(3) 0.0238(2) Uani d . . . 1.000000 . .
S S1 0.58043(5) 1.04321(8) 0.28527(3) 0.0320(2) Uani d . . . 1.000000 . .
Si Si1 0.39184(6) 0.85432(9) 0.29559(4) 0.0284(2) Uani d . . . 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C8 . 1.400(4) ?
C1 C2 . 1.406(4) ?
C1 N1 . 1.436(4) ?
C2 C3 . 1.396(5) ?
C2 C12 . 1.513(4) ?
C3 C6 . 1.384(5) ?
C4 C31 . 1.383(5) ?
C4 C30 . 1.392(5) ?
C5 C31 . 1.380(5) ?
C5 C32 . 1.381(5) ?
C6 C7 . 1.374(5) ?
C7 C8 . 1.398(5) ?
C8 C9 . 1.525(5) ?
C9 C11 . 1.528(5) ?
C9 C10 . 1.533(5) ?
C12 C13 . 1.523(5) ?
C12 C14 . 1.527(5) ?
C15 N1 . 1.274(4) ?
C15 N2 . 1.412(4) ?
C15 C16A . 1.496(7) ?
C15 C16 . 1.515(5) ?
C16 C17 . 1.390000 ?
C16 C21 . 1.390000 ?
C17 C18 . 1.390000 ?
C18 C19 . 1.390000 ?
C19 C20 . 1.390000 ?
C20 C21 . 1.390000 ?
C16A C17A . 1.390000 ?
C16A C21A . 1.390000 ?
C17A C18A . 1.390000 ?
C18A C19A . 1.390000 ?
C19A C20A . 1.390000 ?
C20A C21A . 1.390000 ?
C22 C23 . 1.522(5) ?
C22 C24 . 1.533(5) ?
C22 C25 . 1.553(5) ?
C22 P1 . 1.869(3) ?
C26 C28 . 1.529(5) ?
C26 C29 . 1.531(6) ?
C26 C27 . 1.537(5) ?
C26 P1 . 1.867(3) ?
C30 C33 . 1.393(5) ?
C30 B1 . 1.602(5) ?
C32 C33 . 1.372(5) ?
C34 Si1 . 1.864(4) ?
C35 Si1 . 1.866(4) ?
C36 F2 . 1.313(5) ?
C36 F1 . 1.321(5) ?
C36 F3 . 1.334(4) ?
C36 S1 . 1.831(4) ?
C37 C38 . 1.470(7) ?
C38 C39 . 1.390000 ?
C38 C43 . 1.390000 ?
C39 C40 . 1.390000 ?
C40 C41 . 1.390000 ?
C41 C42 . 1.390000 ?
C42 C43 . 1.390000 ?
C37A C38A . 1.464(11) ?
C38A C39A . 1.384(9) ?
C38A C43A . 1.386(9) ?
C39A C40A . 1.382(9) ?
C40A C41A . 1.386(9) ?
C41A C42A . 1.397(9) ?
C42A C43A . 1.391(9) ?
B1 O1 . 1.575(4) ?
B1 P1 . 2.033(4) ?
B1 Si1 . 2.036(4) ?
N2 P1 . 1.714(3) ?
N2 Si1 . 1.815(3) ?
O1 S1 . 1.510(2) ?
O2 S1 . 1.412(3) ?
O3 S1 . 1.414(3) ?
P1 Si1 . 2.7149(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 C1 C2 . . 120.6(3) ?
C8 C1 N1 . . 118.4(3) ?
C2 C1 N1 . . 120.7(3) ?
C3 C2 C1 . . 118.6(3) ?
C3 C2 C12 . . 119.0(3) ?
C1 C2 C12 . . 122.4(3) ?
C6 C3 C2 . . 121.2(3) ?
C31 C4 C30 . . 122.3(3) ?
C31 C5 C32 . . 118.9(3) ?
C7 C6 C3 . . 119.5(3) ?
C6 C7 C8 . . 121.5(3) ?
C7 C8 C1 . . 118.5(3) ?
C7 C8 C9 . . 119.3(3) ?
C1 C8 C9 . . 122.2(3) ?
C8 C9 C11 . . 113.3(3) ?
C8 C9 C10 . . 110.4(3) ?
C11 C9 C10 . . 110.4(3) ?
C2 C12 C13 . . 113.9(3) ?
C2 C12 C14 . . 110.5(3) ?
C13 C12 C14 . . 110.4(3) ?
N1 C15 N2 . . 121.6(3) ?
N1 C15 C16A . . 126.1(8) ?
N2 C15 C16A . . 112.2(8) ?
N1 C15 C16 . . 123.4(5) ?
N2 C15 C16 . . 115.0(5) ?
C17 C16 C21 . . 120.000000 ?
C17 C16 C15 . . 119.1(5) ?
C21 C16 C15 . . 120.9(5) ?
C16 C17 C18 . . 120.000000 ?
C19 C18 C17 . . 120.000000 ?
C20 C19 C18 . . 120.000000 ?
C19 C20 C21 . . 120.000000 ?
C20 C21 C16 . . 120.000000 ?
C17A C16A C21A . . 120.000000 ?
C17A C16A C15 . . 117.8(10) ?
C21A C16A C15 . . 122.1(10) ?
C16A C17A C18A . . 120.000000 ?
C19A C18A C17A . . 120.000000 ?
C18A C19A C20A . . 120.000000 ?
C21A C20A C19A . . 120.000000 ?
C20A C21A C16A . . 120.000000 ?
C23 C22 C24 . . 109.2(3) ?
C23 C22 C25 . . 109.0(3) ?
C24 C22 C25 . . 108.3(3) ?
C23 C22 P1 . . 107.3(2) ?
C24 C22 P1 . . 115.1(3) ?
C25 C22 P1 . . 107.7(2) ?
C28 C26 C29 . . 109.7(3) ?
C28 C26 C27 . . 109.4(3) ?
C29 C26 C27 . . 107.2(3) ?
C28 C26 P1 . . 110.7(3) ?
C29 C26 P1 . . 107.4(3) ?
C27 C26 P1 . . 112.3(2) ?
C4 C30 C33 . . 116.1(3) ?
C4 C30 B1 . . 121.0(3) ?
C33 C30 B1 . . 122.8(3) ?
C5 C31 C4 . . 119.9(3) ?
C33 C32 C5 . . 120.5(4) ?
C32 C33 C30 . . 122.3(3) ?
F2 C36 F1 . . 108.8(3) ?
F2 C36 F3 . . 108.8(3) ?
F1 C36 F3 . . 108.0(3) ?
F2 C36 S1 . . 111.2(3) ?
F1 C36 S1 . . 111.8(3) ?
F3 C36 S1 . . 108.1(3) ?
C39 C38 C43 . . 120.000000 ?
C39 C38 C37 . . 120.1(4) ?
C43 C38 C37 . . 119.8(4) ?
C38 C39 C40 . . 120.000000 ?
C41 C40 C39 . . 120.000000 ?
C42 C41 C40 . . 120.000000 ?
C41 C42 C43 . . 120.000000 ?
C42 C43 C38 . . 120.000000 ?
C39A C38A C43A . . 121.2(10) ?
C39A C38A C37A . . 118.8(12) ?
C43A C38A C37A . . 120.0(12) ?
C40A C39A C38A . . 119.7(11) ?
C39A C40A C41A . . 119.4(12) ?
C40A C41A C42A . . 121.3(12) ?
C43A C42A C41A . . 118.8(11) ?
C38A C43A C42A . . 119.6(11) ?
O1 B1 C30 . . 108.1(3) ?
O1 B1 P1 . . 105.1(2) ?
C30 B1 P1 . . 118.7(2) ?
O1 B1 Si1 . . 111.4(2) ?
C30 B1 Si1 . . 126.5(2) ?
P1 B1 Si1 . . 83.70(14) ?
C15 N1 C1 . . 120.4(3) ?
C15 N2 P1 . . 131.2(2) ?
C15 N2 Si1 . . 127.5(2) ?
P1 N2 Si1 . . 100.54(13) ?
S1 O1 B1 . . 126.6(2) ?
N2 P1 C26 . . 107.25(15) ?
N2 P1 C22 . . 114.57(14) ?
C26 P1 C22 . . 113.55(17) ?
N2 P1 B1 . . 89.24(14) ?
C26 P1 B1 . . 114.06(16) ?
C22 P1 B1 . . 115.60(16) ?
N2 P1 Si1 . . 41.10(9) ?
C26 P1 Si1 . . 117.44(13) ?
C22 P1 Si1 . . 128.26(12) ?
B1 P1 Si1 . . 48.20(11) ?
O2 S1 O3 . . 120.34(18) ?
O2 S1 O1 . . 110.18(15) ?
O3 S1 O1 . . 113.04(14) ?
O2 S1 C36 . . 103.76(19) ?
O3 S1 C36 . . 105.39(17) ?
O1 S1 C36 . . 101.83(15) ?
N2 Si1 C34 . . 109.65(17) ?
N2 Si1 C35 . . 113.62(16) ?
C34 Si1 C35 . . 107.7(2) ?
N2 Si1 B1 . . 86.41(13) ?
C34 Si1 B1 . . 116.61(18) ?
C35 Si1 B1 . . 121.04(17) ?
N2 Si1 P1 . . 38.36(8) ?
C34 Si1 P1 . . 123.66(17) ?
C35 Si1 P1 . . 126.54(15) ?
B1 Si1 P1 . . 48.10(11) ?

####################################################################### 
# 
# 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_scw3260m
_database_code_depnum_ccdc_archive 'CCDC 2394600'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H61 B Ir N2 P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         916.04

_chemical_melting_point          ?

_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                   15.2155(19)
_cell_length_b                   15.695(2)
_cell_length_c                   18.597(2)
_cell_angle_alpha                90.735(4)
_cell_angle_beta                 105.707(4)
_cell_angle_gamma                98.278(4)
_cell_volume                     4224.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9799
_cell_measurement_theta_min      2.2708
_cell_measurement_theta_max      27.0745
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872

_exptl_absorpt_coefficient_mu    3.261
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            135351
_diffrn_reflns_av_R_equivalents  0.1601
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             18422
_reflns_number_gt                13299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1244
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         18422
_refine_ls_number_parameters     971
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0078P)²+13.2402P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.272
_refine_diff_density_min         -1.339
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3625(4) 0.4205(4) 0.0944(3) 0.0310(13) Uani d . . . 1 . .
H H1A 0.318980 0.369267 0.099626 0.037000 Uiso calc U . R 1 . .
H H1B 0.326311 0.461197 0.063504 0.037000 Uiso calc U . R 1 . .
C C2 0.4316(4) 0.3928(4) 0.0544(3) 0.0328(14) Uani d . . . 1 . .
H H2 0.473838 0.446129 0.049688 0.039000 Uiso calc U . R 1 . .
C C01G 0.9726(4) 0.7409(4) 0.5812(3) 0.0323(13) Uani d . . . 1 . .
H H01G 0.941814 0.721121 0.530913 0.039000 Uiso calc U . R 1 . .
C C3 0.4907(4) 0.3341(4) 0.1037(3) 0.0296(13) Uani d . . . 1 . .
C C4 0.4921(4) 0.2502(4) 0.0813(3) 0.0319(13) Uani d . . . 1 . .
H H4 0.459006 0.228857 0.031973 0.038000 Uiso calc U . R 1 . .
C C5 0.5419(5) 0.1964(4) 0.1307(4) 0.0371(15) Uani d . . . 1 . .
H H5 0.544026 0.139334 0.114330 0.045000 Uiso calc U . R 1 . .
C C6 0.5880(4) 0.2262(4) 0.2032(3) 0.0317(13) Uani d . . . 1 . .
H H6 0.619597 0.188318 0.236717 0.038000 Uiso calc U . R 1 . .
C C7 0.5893(4) 0.3108(4) 0.2285(3) 0.0285(13) Uani d . . . 1 . .
C C8 0.5418(4) 0.3655(4) 0.1768(3) 0.0275(12) Uani d . . . 1 . .
C C9 0.6369(4) 0.3395(4) 0.3092(3) 0.0305(13) Uani d . . . 1 . .
H H9 0.641710 0.403601 0.314387 0.037000 Uiso calc U . R 1 . .
C C10 0.5792(5) 0.2990(4) 0.3607(4) 0.0384(15) Uani d . . . 1 . .
H H10A 0.609841 0.319640 0.412680 0.058000 Uiso calc U . R 1 . .
H H10B 0.573784 0.236044 0.356506 0.058000 Uiso calc U . R 1 . .
H H10C 0.517457 0.315735 0.345559 0.058000 Uiso calc U . R 1 . .
C C11 0.7355(4) 0.3161(4) 0.3345(4) 0.0377(15) Uani d . . . 1 . .
H H11A 0.766968 0.342309 0.384648 0.057000 Uiso calc U . R 1 . .
H H11B 0.770092 0.337816 0.299375 0.057000 Uiso calc U . R 1 . .
H H11C 0.731911 0.253284 0.335493 0.057000 Uiso calc U . R 1 . .
C C12 0.6161(4) 0.5138(4) 0.2177(3) 0.0254(12) Uani d . . . 1 . .
C C13 0.7037(4) 0.4940(4) 0.2014(3) 0.0274(12) Uani d . . . 1 . .
C C14 0.7865(4) 0.5134(4) 0.2561(3) 0.0299(13) Uani d . . . 1 . .
H H14 0.787335 0.535344 0.304209 0.036000 Uiso calc U . R 1 . .
C C15 0.8691(4) 0.5009(4) 0.2413(4) 0.0345(14) Uani d . . . 1 . .
H H15 0.925605 0.512705 0.279747 0.041000 Uiso calc U . R 1 . .
C C16 0.8689(4) 0.4718(4) 0.1717(4) 0.0349(14) Uani d . . . 1 . .
H H16 0.925372 0.465833 0.160912 0.042000 Uiso calc U . R 1 . .
C C17 0.7857(5) 0.4510(4) 0.1170(4) 0.0378(15) Uani d . . . 1 . .
H H17 0.785547 0.429652 0.068962 0.045000 Uiso calc U . R 1 . .
C C18 0.7030(4) 0.4608(4) 0.1309(4) 0.0323(13) Uani d . . . 1 . .
H H18 0.646403 0.445209 0.093119 0.039000 Uiso calc U . R 1 . .
C C19 0.5004(4) 0.5066(4) 0.3656(3) 0.0318(13) Uani d . . . 1 . .
H H19A 0.498549 0.490877 0.416601 0.038000 Uiso calc U . R 1 . .
H H19B 0.538742 0.468492 0.349362 0.038000 Uiso calc U . R 1 . .
C C20 0.5528(4) 0.5993(4) 0.3725(3) 0.0308(13) Uani d . . . 1 . .
C C21 0.6541(4) 0.5977(4) 0.4171(3) 0.0364(14) Uani d . . . 1 . .
H H21A 0.655762 0.571788 0.464998 0.055000 Uiso calc U . R 1 . .
H H21B 0.687602 0.656765 0.426229 0.055000 Uiso calc U . R 1 . .
H H21C 0.683334 0.563596 0.388315 0.055000 Uiso calc U . R 1 . .
C C22 0.5099(4) 0.6590(4) 0.4148(3) 0.0332(14) Uani d . . . 1 . .
H H22A 0.501269 0.632007 0.460190 0.050000 Uiso calc U . R 1 . .
H H22B 0.449919 0.668797 0.382727 0.050000 Uiso calc U . R 1 . .
H H22C 0.551033 0.714203 0.428623 0.050000 Uiso calc U . R 1 . .
C C23 0.5826(4) 0.7512(4) 0.2701(3) 0.0314(13) Uani d . . . 1 . .
C C24 0.5952(4) 0.7628(4) 0.1915(3) 0.0327(14) Uani d . . . 1 . .
H H24A 0.617965 0.823498 0.186436 0.049000 Uiso calc U . R 1 . .
H H24B 0.535717 0.745460 0.154004 0.049000 Uiso calc U . R 1 . .
H H24C 0.639812 0.726956 0.183729 0.049000 Uiso calc U . R 1 . .
C C25 0.5108(4) 0.8056(4) 0.2812(4) 0.0353(14) Uani d . . . 1 . .
H H25A 0.532725 0.866629 0.276859 0.053000 Uiso calc U . R 1 . .
H H25B 0.501547 0.797252 0.330967 0.053000 Uiso calc U . R 1 . .
H H25C 0.452121 0.787665 0.242972 0.053000 Uiso calc U . R 1 . .
C C26 0.6762(4) 0.7808(4) 0.3272(4) 0.0372(15) Uani d . . . 1 . .
H H26A 0.700893 0.839208 0.317094 0.056000 Uiso calc U . R 1 . .
H H26B 0.719351 0.741369 0.323160 0.056000 Uiso calc U . R 1 . .
H H26C 0.668371 0.780638 0.377768 0.056000 Uiso calc U . R 1 . .
C C27 0.3580(4) 0.6500(4) 0.1593(3) 0.0284(12) Uani d . . . 1 . .
C C28 0.3678(4) 0.6586(4) 0.0869(3) 0.0325(14) Uani d . . . 1 . .
H H28 0.409321 0.627351 0.071740 0.039000 Uiso calc U . R 1 . .
C C29 0.3190(5) 0.7111(4) 0.0364(4) 0.0363(15) Uani d . . . 1 . .
H H29 0.328806 0.716358 -0.011737 0.044000 Uiso calc U . R 1 . .
C C30 0.2559(4) 0.7558(4) 0.0563(4) 0.0378(15) Uani d . . . 1 . .
H H30 0.222598 0.792017 0.022057 0.045000 Uiso calc U . R 1 . .
C C31 0.2424(5) 0.7468(4) 0.1268(4) 0.0403(16) Uani d . . . 1 . .
H H31 0.198558 0.776277 0.140673 0.048000 Uiso calc U . R 1 . .
C C32 0.2925(4) 0.6950(4) 0.1773(3) 0.0313(13) Uani d . . . 1 . .
H H32 0.282186 0.689885 0.225338 0.038000 Uiso calc U . R 1 . .
C C33 0.3088(5) 0.4930(4) 0.3868(4) 0.0384(15) Uani d . . . 1 . .
H H33 0.352020 0.531782 0.428464 0.046000 Uiso calc U . R 1 . .
C C34 0.3317(5) 0.4082(4) 0.3837(3) 0.0385(15) Uani d . . . 1 . .
H H34 0.387642 0.399105 0.424122 0.046000 Uiso calc U . R 1 . .
C C35 0.2596(5) 0.3277(4) 0.3612(4) 0.0463(18) Uani d . . . 1 . .
H H35A 0.290982 0.277369 0.357806 0.056000 Uiso calc U . R 1 . .
H H35B 0.227082 0.317738 0.400512 0.056000 Uiso calc U . R 1 . .
C C036 0.3829(5) 0.3551(5) -0.0245(4) 0.0454(17) Uani d . . . 1 . .
H H03A 0.428858 0.341100 -0.049004 0.068000 Uiso calc U . R 1 . .
H H03B 0.348032 0.397322 -0.053021 0.068000 Uiso calc U . R 1 . .
H H03C 0.340453 0.302605 -0.022156 0.068000 Uiso calc U . R 1 . .
C C36 0.1894(5) 0.3344(4) 0.2871(4) 0.0407(16) Uani d . . . 1 . .
H H36A 0.134552 0.354296 0.296732 0.049000 Uiso calc U . R 1 . .
H H36B 0.169256 0.276361 0.261533 0.049000 Uiso calc U . R 1 . .
C C37 0.2256(4) 0.3953(4) 0.2356(4) 0.0360(15) Uani d . . . 1 . .
H H37 0.222963 0.367972 0.186081 0.043000 Uiso calc U . R 1 . .
C C38 0.2164(4) 0.4825(4) 0.2340(4) 0.0378(15) Uani d . . . 1 . .
H H38 0.207773 0.506400 0.183381 0.045000 Uiso calc U . R 1 . .
C C39 0.1719(5) 0.5264(4) 0.2842(4) 0.0437(17) Uani d . . . 1 . .
H H39A 0.104520 0.505787 0.268507 0.052000 Uiso calc U . R 1 . .
H H39B 0.181279 0.589238 0.277607 0.052000 Uiso calc U . R 1 . .
C C40 0.2093(5) 0.5107(4) 0.3671(4) 0.0476(19) Uani d . . . 1 . .
H H40A 0.206234 0.561969 0.397372 0.057000 Uiso calc U . R 1 . .
H H40B 0.169753 0.460979 0.380095 0.057000 Uiso calc U . R 1 . .
C C41 0.8481(4) 0.9175(4) 0.5879(3) 0.0330(14) Uani d . . . 1 . .
H H41A 0.801057 0.867121 0.588685 0.040000 Uiso calc U . R 1 . .
H H41B 0.816688 0.960782 0.556805 0.040000 Uiso calc U . R 1 . .
C C42 0.9217(4) 0.8888(4) 0.5530(3) 0.0337(14) Uani d . . . 1 . .
H H42 0.967728 0.941050 0.552598 0.040000 Uiso calc U . R 1 . .
C C43 0.8804(5) 0.8542(5) 0.4734(4) 0.0431(16) Uani d . . . 1 . .
H H43A 0.929231 0.838312 0.453057 0.065000 Uiso calc U . R 1 . .
H H43B 0.850874 0.898556 0.443473 0.065000 Uiso calc U . R 1 . .
H H43C 0.834249 0.803275 0.471791 0.065000 Uiso calc U . R 1 . .
C C44 0.9728(4) 0.8251(4) 0.6039(3) 0.0289(13) Uani d . . . 1 . .
C C45 1.0158(4) 0.6853(4) 0.6298(4) 0.0359(15) Uani d . . . 1 . .
H H45 1.015761 0.628024 0.612635 0.043000 Uiso calc U . R 1 . .
C C46 1.0597(4) 0.7116(4) 0.7039(4) 0.0325(13) Uani d . . . 1 . .
H H46 1.088512 0.671995 0.737154 0.039000 Uiso calc U . R 1 . .
C C47 1.0619(4) 0.7966(4) 0.7301(3) 0.0296(13) Uani d . . . 1 . .
C C48 1.0197(4) 0.8538(4) 0.6783(3) 0.0280(12) Uani d . . . 1 . .
C C49 1.1053(4) 0.8210(4) 0.8122(4) 0.0328(14) Uani d . . . 1 . .
H H49 1.109014 0.884788 0.819492 0.039000 Uiso calc U . R 1 . .
C C50 1.0450(5) 0.7776(4) 0.8595(4) 0.0389(15) Uani d . . . 1 . .
H H50A 1.071093 0.798724 0.911867 0.058000 Uiso calc U . R 1 . .
H H50B 1.043168 0.714982 0.855750 0.058000 Uiso calc U . R 1 . .
H H50C 0.982203 0.791304 0.841123 0.058000 Uiso calc U . R 1 . .
C C51 1.2031(5) 0.7995(4) 0.8389(4) 0.0386(15) Uani d . . . 1 . .
H H51A 1.232028 0.823542 0.890129 0.058000 Uiso calc U . R 1 . .
H H51B 1.239453 0.824381 0.805925 0.058000 Uiso calc U . R 1 . .
H H51C 1.200846 0.736758 0.837679 0.058000 Uiso calc U . R 1 . .
C C52 1.0969(4) 1.0007(4) 0.7253(3) 0.0267(12) Uani d . . . 1 . .
C C53 1.1850(4) 0.9799(4) 0.7113(3) 0.0287(13) Uani d . . . 1 . .
C C54 1.1878(4) 0.9491(4) 0.6418(4) 0.0331(14) Uani d . . . 1 . .
H H54 1.132071 0.934164 0.602976 0.040000 Uiso calc U . R 1 . .
C C55 1.2712(4) 0.9401(4) 0.6288(4) 0.0370(15) Uani d . . . 1 . .
H H55 1.272606 0.920564 0.580660 0.044000 Uiso calc U . R 1 . .
C C56 1.3528(4) 0.9592(4) 0.6853(4) 0.0357(15) Uani d . . . 1 . .
H H56 1.409960 0.953057 0.675908 0.043000 Uiso calc U . R 1 . .
C C57 1.3508(4) 0.9872(4) 0.7551(4) 0.0339(14) Uani d . . . 1 . .
H H57 1.406457 0.998470 0.794541 0.041000 Uiso calc U . R 1 . .
C C58 1.2668(4) 0.9992(4) 0.7682(3) 0.0313(13) Uani d . . . 1 . .
H H58 1.265757 1.020470 0.816011 0.038000 Uiso calc U . R 1 . .
C C59 0.9619(4) 0.9877(4) 0.8617(3) 0.0339(14) Uani d . . . 1 . .
H H59A 0.953275 0.969571 0.910430 0.041000 Uiso calc U . R 1 . .
H H59B 0.999770 0.948134 0.846862 0.041000 Uiso calc U . R 1 . .
C C60 1.0212(4) 1.0787(4) 0.8761(3) 0.0319(13) Uani d . . . 1 . .
C C61 0.9801(5) 1.1376(4) 0.9199(4) 0.0362(14) Uani d . . . 1 . .
H H61A 0.972984 1.110294 0.965448 0.054000 Uiso calc U . R 1 . .
H H61B 0.919594 1.147550 0.888886 0.054000 Uiso calc U . R 1 . .
H H61C 1.021369 1.192838 0.933309 0.054000 Uiso calc U . R 1 . .
C C62 1.1198(4) 1.0684(4) 0.9230(4) 0.0370(15) Uani d . . . 1 . .
H H62A 1.116302 1.038815 0.968443 0.055000 Uiso calc U . R 1 . .
H H62B 1.157369 1.125421 0.936742 0.055000 Uiso calc U . R 1 . .
H H62C 1.148215 1.034414 0.893423 0.055000 Uiso calc U . R 1 . .
C C63 1.0673(4) 1.2368(4) 0.7851(4) 0.0322(14) Uani d . . . 1 . .
C C64 0.9953(4) 1.2922(4) 0.7965(4) 0.0334(14) Uani d . . . 1 . .
H H64A 1.017197 1.353100 0.791442 0.050000 Uiso calc U . R 1 . .
H H64B 0.986885 1.284614 0.846578 0.050000 Uiso calc U . R 1 . .
H H64C 0.936287 1.274007 0.758798 0.050000 Uiso calc U . R 1 . .
C C65 1.1587(4) 1.2610(4) 0.8463(4) 0.0384(15) Uani d . . . 1 . .
H H65A 1.186005 1.320191 0.840729 0.058000 Uiso calc U . R 1 . .
H H65B 1.201406 1.221425 0.841811 0.058000 Uiso calc U . R 1 . .
H H65C 1.147014 1.256939 0.895556 0.058000 Uiso calc U . R 1 . .
C C66 1.0852(5) 1.2537(4) 0.7088(4) 0.0366(15) Uani d . . . 1 . .
H H66A 1.109351 1.314771 0.707299 0.055000 Uiso calc U . R 1 . .
H H66B 1.027303 1.238581 0.669114 0.055000 Uiso calc U . R 1 . .
H H66C 1.130443 1.218350 0.701211 0.055000 Uiso calc U . R 1 . .
C C67 0.8497(4) 1.1445(4) 0.6545(3) 0.0276(12) Uani d . . . 1 . .
C C68 0.8727(4) 1.1519(4) 0.5866(3) 0.0322(13) Uani d . . . 1 . .
H H68 0.916344 1.118743 0.577131 0.039000 Uiso calc U . R 1 . .
C C69 0.8339(5) 1.2063(4) 0.5327(4) 0.0388(16) Uani d . . . 1 . .
H H69 0.853084 1.211820 0.488276 0.047000 Uiso calc U . R 1 . .
C C70 0.7671(5) 1.2524(4) 0.5438(4) 0.0421(17) Uani d . . . 1 . .
H H70 0.739389 1.288754 0.506580 0.050000 Uiso calc U . R 1 . .
C C71 0.7412(5) 1.2451(4) 0.6093(4) 0.0397(16) Uani d . . . 1 . .
H H71 0.695505 1.276632 0.617153 0.048000 Uiso calc U . R 1 . .
C C72 0.7811(4) 1.1924(4) 0.6634(4) 0.0332(14) Uani d . . . 1 . .
H H72 0.761893 1.188123 0.707990 0.040000 Uiso calc U . R 1 . .
C C73 0.7632(5) 0.9859(5) 0.8681(4) 0.0471(18) Uani d . . . 1 . .
H H73 0.803281 1.022660 0.912503 0.057000 Uiso calc U . R 1 . .
C C74 0.7804(5) 0.9000(4) 0.8665(4) 0.0409(16) Uani d . . . 1 . .
H H74 0.831178 0.888141 0.910385 0.049000 Uiso calc U . R 1 . .
C C75 0.7073(5) 0.8223(5) 0.8383(4) 0.0518(19) Uani d . . . 1 . .
H H75A 0.668643 0.812702 0.873449 0.062000 Uiso calc U . R 1 . .
H H75B 0.737519 0.770759 0.837023 0.062000 Uiso calc U . R 1 . .
C C76 0.6454(5) 0.8332(5) 0.7602(5) 0.051(2) Uani d . . . 1 . .
H H76A 0.623974 0.775889 0.733383 0.061000 Uiso calc U . R 1 . .
H H76B 0.590351 0.856993 0.765008 0.061000 Uiso calc U . R 1 . .
C C77 0.6944(4) 0.8925(4) 0.7140(4) 0.0410(16) Uani d . . . 1 . .
H H77 0.697218 0.864730 0.666167 0.049000 Uiso calc U . R 1 . .
C C78 0.6896(4) 0.9798(4) 0.7112(4) 0.0411(16) Uani d . . . 1 . .
H H78 0.689438 1.003875 0.661637 0.049000 Uiso calc U . R 1 . .
C C79 0.6416(5) 1.0281(4) 0.7564(4) 0.0458(18) Uani d . . . 1 . .
H H79A 0.658042 1.090717 0.751798 0.055000 Uiso calc U . R 1 . .
H H79B 0.573934 1.012762 0.734861 0.055000 Uiso calc U . R 1 . .
C C80 0.6657(5) 1.0094(5) 0.8384(5) 0.0499(19) Uani d . . . 1 . .
H H80A 0.620152 0.961233 0.846125 0.060000 Uiso calc U . R 1 . .
H H80B 0.660871 1.060800 0.867651 0.060000 Uiso calc U . R 1 . .
C C81 0.4366(6) 0.0500(5) -0.0392(4) 0.0478(18) Uani d . . . 1 . .
H H81 0.393280 0.084077 -0.066203 0.057000 Uiso calc U . R 1 . .
C C82 0.5284(5) 0.0687(5) -0.0379(4) 0.0454(17) Uani d . . . 1 . .
H H82 0.548205 0.116189 -0.063921 0.055000 Uiso calc U . R 1 . .
C C83 0.5919(6) 0.0191(5) 0.0009(4) 0.0516(19) Uani d . . . 1 . .
H H83 0.654923 0.032224 0.001188 0.062000 Uiso calc U . R 1 . .
C C84 0.0947(5) 0.5098(5) 0.5113(4) 0.0473(18) Uani d . . . 1 . .
H H84 0.159665 0.516547 0.518928 0.057000 Uiso calc U . R 1 . .
C C85 0.0510(5) 0.4465(4) 0.5472(4) 0.0431(17) Uani d . . . 1 . .
H H85 0.085923 0.409816 0.579750 0.052000 Uiso calc U . R 1 . .
C C86 -0.0433(5) 0.4378(5) 0.5350(4) 0.0461(18) Uani d . . . 1 . .
H H86 -0.073205 0.394539 0.559217 0.055000 Uiso calc U . R 1 . .
C C87 0.9350(6) 0.5487(6) 0.9646(5) 0.074(3) Uani d . . . 1 . .
H H87 0.890154 0.582627 0.939754 0.089000 Uiso calc U . R 1 . .
C C88 1.0232(6) 0.5885(6) 1.0020(4) 0.062(2) Uani d . . . 1 . .
H H88 1.038554 0.649431 1.003331 0.074000 Uiso calc U . R 1 . .
C C89 1.0883(6) 0.5395(6) 1.0370(5) 0.061(2) Uani d . . . 1 . .
H H89 1.149105 0.566357 1.062326 0.073000 Uiso calc U . R 1 . .
C C90 0.5688(7) 0.9551(7) 0.4925(7) 0.089(4) Uani d . . . 1 . .
H H90 0.615544 0.924357 0.485532 0.106000 Uiso calc U . R 1 . .
C C91 0.4776(7) 0.9137(7) 0.4804(6) 0.080(3) Uani d . . . 1 . .
H H91 0.463091 0.853373 0.468656 0.096000 Uiso calc U . R 1 . .
C C92 0.4110(6) 0.9586(6) 0.4851(4) 0.058(2) Uani d . . . 1 . .
H H92 0.348772 0.930611 0.472828 0.070000 Uiso calc U . R 1 . .
B B1 0.4175(5) 0.5940(4) 0.2197(4) 0.0272(14) Uani d . . . 1 . .
B B2 0.8984(5) 1.0861(4) 0.7182(4) 0.0266(14) Uani d . . . 1 . .
Ir Ir1 0.36318(2) 0.47395(2) 0.29426(2) 0.02852(7) Uani d . . . 1 . .
Ir Ir2 0.82987(2) 0.96412(2) 0.78300(2) 0.02960(8) Uani d . . . 1 . .
N N1 0.5383(3) 0.4528(3) 0.1975(3) 0.0267(10) Uani d . . . 1 . .
N N2 0.6242(3) 0.5902(3) 0.2489(3) 0.0284(11) Uani d . . . 1 . .
N N3 1.0179(3) 0.9414(3) 0.7014(3) 0.0263(10) Uani d . . . 1 . .
N N4 1.1049(3) 1.0754(3) 0.7587(3) 0.0309(11) Uani d . . . 1 . .
P P1 0.54289(10) 0.63404(9) 0.27579(8) 0.0262(3) Uani d . . . 1 . .
P P2 1.02168(11) 1.11978(9) 0.78258(9) 0.0265(3) Uani d . . . 1 . .
Si Si1 0.42332(11) 0.47343(10) 0.18922(9) 0.0254(3) Uani d . . . 1 . .
Si Si2 0.90298(11) 0.96526(10) 0.68644(9) 0.0267(3) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.546(9) ?
C1 Si1 . 1.874(6) ?
C2 C036 . 1.521(8) ?
C2 C3 . 1.521(9) ?
C01G C45 . 1.370(9) ?
C01G C44 . 1.382(8) ?
C3 C4 . 1.380(8) ?
C3 C8 . 1.412(8) ?
C4 C5 . 1.399(9) ?
C5 C6 . 1.380(9) ?
C6 C7 . 1.399(8) ?
C7 C8 . 1.416(8) ?
C7 C9 . 1.511(8) ?
C8 N1 . 1.432(7) ?
C9 C11 . 1.544(9) ?
C9 C10 . 1.550(9) ?
C12 N2 . 1.301(7) ?
C12 N1 . 1.372(7) ?
C12 C13 . 1.516(8) ?
C13 C14 . 1.380(8) ?
C13 C18 . 1.402(8) ?
C14 C15 . 1.397(9) ?
C15 C16 . 1.366(9) ?
C16 C17 . 1.386(9) ?
C17 C18 . 1.379(9) ?
C19 C20 . 1.540(8) ?
C19 Ir1 . 2.135(6) ?
C20 C22 . 1.536(8) ?
C20 C21 . 1.544(9) ?
C20 P1 . 1.860(6) ?
C23 C25 . 1.533(8) ?
C23 C26 . 1.533(9) ?
C23 C24 . 1.536(9) ?
C23 P1 . 1.865(6) ?
C27 C28 . 1.400(8) ?
C27 C32 . 1.409(8) ?
C27 B1 . 1.599(9) ?
C28 C29 . 1.389(9) ?
C29 C30 . 1.389(10) ?
C30 C31 . 1.388(10) ?
C31 C32 . 1.391(9) ?
C33 C34 . 1.428(9) ?
C33 C40 . 1.526(10) ?
C33 Ir1 . 2.136(6) ?
C34 C35 . 1.521(9) ?
C34 Ir1 . 2.096(6) ?
C35 C36 . 1.513(10) ?
C36 C37 . 1.513(9) ?
C37 C38 . 1.395(9) ?
C37 Ir1 . 2.254(6) ?
C38 C39 . 1.505(9) ?
C38 Ir1 . 2.236(6) ?
C39 C40 . 1.527(11) ?
C41 C42 . 1.552(9) ?
C41 Si2 . 1.890(6) ?
C42 C43 . 1.502(8) ?
C42 C44 . 1.534(9) ?
C44 C48 . 1.409(8) ?
C45 C46 . 1.386(9) ?
C46 C47 . 1.407(8) ?
C47 C48 . 1.414(9) ?
C47 C49 . 1.511(8) ?
C48 N3 . 1.442(7) ?
C49 C51 . 1.525(9) ?
C49 C50 . 1.533(9) ?
C52 N4 . 1.294(7) ?
C52 N3 . 1.374(7) ?
C52 C53 . 1.511(8) ?
C53 C54 . 1.387(9) ?
C53 C58 . 1.390(9) ?
C54 C55 . 1.380(9) ?
C55 C56 . 1.383(9) ?
C56 C57 . 1.375(9) ?
C57 C58 . 1.402(9) ?
C59 C60 . 1.554(8) ?
C59 Ir2 . 2.120(6) ?
C60 C61 . 1.526(8) ?
C60 C62 . 1.550(9) ?
C60 P2 . 1.864(6) ?
C63 C65 . 1.534(9) ?
C63 C66 . 1.534(9) ?
C63 C64 . 1.549(8) ?
C63 P2 . 1.864(6) ?
C67 C68 . 1.401(8) ?
C67 C72 . 1.414(9) ?
C67 B2 . 1.594(9) ?
C68 C69 . 1.388(9) ?
C69 C70 . 1.386(10) ?
C70 C71 . 1.379(10) ?
C71 C72 . 1.379(9) ?
C73 C74 . 1.412(10) ?
C73 C80 . 1.536(11) ?
C73 Ir2 . 2.147(7) ?
C74 C75 . 1.509(10) ?
C74 Ir2 . 2.109(6) ?
C75 C76 . 1.529(11) ?
C76 C77 . 1.525(10) ?
C77 C78 . 1.383(10) ?
C77 Ir2 . 2.241(6) ?
C78 C79 . 1.514(10) ?
C78 Ir2 . 2.239(7) ?
C79 C80 . 1.511(11) ?
C81 C82 . 1.378(11) ?
C81 C83 2_655 1.387(11) ?
C82 C83 . 1.384(11) ?
C84 C86 2_566 1.366(11) ?
C84 C85 . 1.394(10) ?
C85 C86 . 1.377(11) ?
C87 C89 2_767 1.378(12) ?
C87 C88 . 1.384(12) ?
C88 C89 . 1.370(13) ?
C90 C92 2_676 1.378(13) ?
C90 C91 . 1.401(13) ?
C91 C92 . 1.335(13) ?
B1 P1 . 1.920(7) ?
B1 Si1 . 1.989(7) ?
B1 Ir1 . 2.529(6) ?
B2 P2 . 1.927(7) ?
B2 Si2 . 1.996(7) ?
B2 Ir2 . 2.524(6) ?
Ir1 Si1 . 2.3714(16) ?
Ir2 Si2 . 2.3537(17) ?
N1 Si1 . 1.791(5) ?
N2 P1 . 1.681(5) ?
N3 Si2 . 1.789(5) ?
N4 P2 . 1.684(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 Si1 . . 111.6(4) ?
C036 C2 C3 . . 114.4(5) ?
C036 C2 C1 . . 111.7(5) ?
C3 C2 C1 . . 109.4(5) ?
C45 C01G C44 . . 121.2(6) ?
C4 C3 C8 . . 119.1(6) ?
C4 C3 C2 . . 122.6(5) ?
C8 C3 C2 . . 118.2(5) ?
C3 C4 C5 . . 120.6(6) ?
C6 C5 C4 . . 120.0(6) ?
C5 C6 C7 . . 121.6(6) ?
C6 C7 C8 . . 117.6(5) ?
C6 C7 C9 . . 119.8(5) ?
C8 C7 C9 . . 122.6(5) ?
C3 C8 C7 . . 121.0(5) ?
C3 C8 N1 . . 117.1(5) ?
C7 C8 N1 . . 121.8(5) ?
C7 C9 C11 . . 111.9(5) ?
C7 C9 C10 . . 110.3(5) ?
C11 C9 C10 . . 109.8(5) ?
N2 C12 N1 . . 127.2(5) ?
N2 C12 C13 . . 113.9(5) ?
N1 C12 C13 . . 118.8(5) ?
C14 C13 C18 . . 119.4(6) ?
C14 C13 C12 . . 119.0(5) ?
C18 C13 C12 . . 121.6(5) ?
C13 C14 C15 . . 120.4(6) ?
C16 C15 C14 . . 120.2(6) ?
C15 C16 C17 . . 119.4(6) ?
C18 C17 C16 . . 121.4(6) ?
C17 C18 C13 . . 119.1(6) ?
C20 C19 Ir1 . . 121.1(4) ?
C22 C20 C19 . . 110.0(5) ?
C22 C20 C21 . . 109.2(5) ?
C19 C20 C21 . . 107.9(5) ?
C22 C20 P1 . . 110.6(4) ?
C19 C20 P1 . . 107.0(4) ?
C21 C20 P1 . . 112.1(4) ?
C25 C23 C26 . . 110.5(5) ?
C25 C23 C24 . . 109.3(5) ?
C26 C23 C24 . . 108.0(5) ?
C25 C23 P1 . . 111.2(4) ?
C26 C23 P1 . . 111.0(4) ?
C24 C23 P1 . . 106.6(4) ?
C28 C27 C32 . . 116.0(6) ?
C28 C27 B1 . . 123.3(5) ?
C32 C27 B1 . . 120.7(5) ?
C29 C28 C27 . . 122.5(6) ?
C28 C29 C30 . . 120.1(6) ?
C31 C30 C29 . . 119.0(6) ?
C30 C31 C32 . . 120.4(6) ?
C31 C32 C27 . . 121.9(6) ?
C34 C33 C40 . . 122.7(6) ?
C34 C33 Ir1 . . 68.8(3) ?
C40 C33 Ir1 . . 115.8(5) ?
C33 C34 C35 . . 123.2(7) ?
C33 C34 Ir1 . . 71.8(4) ?
C35 C34 Ir1 . . 114.9(4) ?
C36 C35 C34 . . 112.7(6) ?
C35 C36 C37 . . 113.6(6) ?
C38 C37 C36 . . 123.2(6) ?
C38 C37 Ir1 . . 71.2(4) ?
C36 C37 Ir1 . . 112.1(4) ?
C37 C38 C39 . . 123.9(6) ?
C37 C38 Ir1 . . 72.6(4) ?
C39 C38 Ir1 . . 110.2(5) ?
C38 C39 C40 . . 113.9(6) ?
C33 C40 C39 . . 112.5(6) ?
C42 C41 Si2 . . 111.0(4) ?
C43 C42 C44 . . 113.4(5) ?
C43 C42 C41 . . 112.0(5) ?
C44 C42 C41 . . 108.7(5) ?
C01G C44 C48 . . 118.8(6) ?
C01G C44 C42 . . 123.4(5) ?
C48 C44 C42 . . 117.7(5) ?
C01G C45 C46 . . 120.8(6) ?
C45 C46 C47 . . 120.4(6) ?
C46 C47 C48 . . 117.9(5) ?
C46 C47 C49 . . 118.7(6) ?
C48 C47 C49 . . 123.4(5) ?
C44 C48 C47 . . 120.9(5) ?
C44 C48 N3 . . 118.0(5) ?
C47 C48 N3 . . 121.0(5) ?
C47 C49 C51 . . 111.9(5) ?
C47 C49 C50 . . 110.8(5) ?
C51 C49 C50 . . 110.6(5) ?
N4 C52 N3 . . 126.7(5) ?
N4 C52 C53 . . 114.6(5) ?
N3 C52 C53 . . 118.7(5) ?
C54 C53 C58 . . 119.3(6) ?
C54 C53 C52 . . 122.0(5) ?
C58 C53 C52 . . 118.5(5) ?
C55 C54 C53 . . 120.3(6) ?
C54 C55 C56 . . 120.6(6) ?
C57 C56 C55 . . 119.7(6) ?
C56 C57 C58 . . 120.1(6) ?
C53 C58 C57 . . 119.9(6) ?
C60 C59 Ir2 . . 122.0(4) ?
C61 C60 C62 . . 109.4(5) ?
C61 C60 C59 . . 110.0(5) ?
C62 C60 C59 . . 107.7(5) ?
C61 C60 P2 . . 111.6(4) ?
C62 C60 P2 . . 111.4(4) ?
C59 C60 P2 . . 106.6(4) ?
C65 C63 C66 . . 108.6(5) ?
C65 C63 C64 . . 110.2(5) ?
C66 C63 C64 . . 109.3(5) ?
C65 C63 P2 . . 111.6(4) ?
C66 C63 P2 . . 106.4(4) ?
C64 C63 P2 . . 110.6(4) ?
C68 C67 C72 . . 116.1(6) ?
C68 C67 B2 . . 122.0(5) ?
C72 C67 B2 . . 121.9(5) ?
C69 C68 C67 . . 122.0(6) ?
C70 C69 C68 . . 120.1(6) ?
C71 C70 C69 . . 119.3(6) ?
C72 C71 C70 . . 120.6(6) ?
C71 C72 C67 . . 121.8(6) ?
C74 C73 C80 . . 122.2(7) ?
C74 C73 Ir2 . . 69.2(4) ?
C80 C73 Ir2 . . 114.3(5) ?
C73 C74 C75 . . 124.8(7) ?
C73 C74 Ir2 . . 72.1(4) ?
C75 C74 Ir2 . . 114.8(5) ?
C74 C75 C76 . . 112.2(6) ?
C77 C76 C75 . . 112.9(6) ?
C78 C77 C76 . . 122.6(6) ?
C78 C77 Ir2 . . 72.0(4) ?
C76 C77 Ir2 . . 112.4(5) ?
C77 C78 C79 . . 124.7(6) ?
C77 C78 Ir2 . . 72.1(4) ?
C79 C78 Ir2 . . 109.2(5) ?
C80 C79 C78 . . 113.9(6) ?
C79 C80 C73 . . 113.4(6) ?
C82 C81 C83 . 2_655 119.5(7) ?
C81 C82 C83 . . 120.6(7) ?
C82 C83 C81 . 2_655 119.9(8) ?
C86 C84 C85 2_566 . 119.5(7) ?
C86 C85 C84 . . 119.2(7) ?
C84 C86 C85 2_566 . 121.4(7) ?
C89 C87 C88 2_767 . 120.6(9) ?
C89 C88 C87 . . 119.7(8) ?
C88 C89 C87 . 2_767 119.7(8) ?
C92 C90 C91 2_676 . 118.4(9) ?
C92 C91 C90 . . 120.5(9) ?
C91 C92 C90 . 2_676 121.0(8) ?
C27 B1 P1 . . 123.0(4) ?
C27 B1 Si1 . . 118.1(4) ?
P1 B1 Si1 . . 102.1(3) ?
C27 B1 Ir1 . . 129.3(4) ?
P1 B1 Ir1 . . 104.2(3) ?
Si1 B1 Ir1 . . 61.96(18) ?
C67 B2 P2 . . 123.2(4) ?
C67 B2 Si2 . . 116.5(4) ?
P2 B2 Si2 . . 101.4(3) ?
C67 B2 Ir2 . . 130.5(4) ?
P2 B2 Ir2 . . 104.1(3) ?
Si2 B2 Ir2 . . 61.46(18) ?
C34 Ir1 C19 . . 86.6(3) ?
C34 Ir1 C33 . . 39.4(3) ?
C19 Ir1 C33 . . 90.1(2) ?
C34 Ir1 C38 . . 95.1(3) ?
C19 Ir1 C38 . . 161.2(2) ?
C33 Ir1 C38 . . 79.6(3) ?
C34 Ir1 C37 . . 79.3(3) ?
C19 Ir1 C37 . . 160.3(2) ?
C33 Ir1 C37 . . 87.7(3) ?
C38 Ir1 C37 . . 36.2(2) ?
C34 Ir1 Si1 . . 148.41(19) ?
C19 Ir1 Si1 . . 89.56(17) ?
C33 Ir1 Si1 . . 172.09(19) ?
C38 Ir1 Si1 . . 98.42(18) ?
C37 Ir1 Si1 . . 95.19(18) ?
C34 Ir1 B1 . . 160.8(2) ?
C19 Ir1 B1 . . 82.7(2) ?
C33 Ir1 B1 . . 124.4(2) ?
C38 Ir1 B1 . . 90.1(2) ?
C37 Ir1 B1 . . 114.5(2) ?
Si1 Ir1 B1 . . 47.77(16) ?
C74 Ir2 C59 . . 87.6(3) ?
C74 Ir2 C73 . . 38.7(3) ?
C59 Ir2 C73 . . 91.4(3) ?
C74 Ir2 C78 . . 94.8(3) ?
C59 Ir2 C78 . . 162.7(2) ?
C73 Ir2 C78 . . 80.1(3) ?
C74 Ir2 C77 . . 79.3(3) ?
C59 Ir2 C77 . . 159.8(3) ?
C73 Ir2 C77 . . 87.9(3) ?
C78 Ir2 C77 . . 36.0(2) ?
C74 Ir2 Si2 . . 150.95(19) ?
C59 Ir2 Si2 . . 88.94(19) ?
C73 Ir2 Si2 . . 170.3(2) ?
C78 Ir2 Si2 . . 96.91(19) ?
C77 Ir2 Si2 . . 95.06(19) ?
C74 Ir2 B2 . . 158.8(2) ?
C59 Ir2 B2 . . 83.1(2) ?
C73 Ir2 B2 . . 122.3(2) ?
C78 Ir2 B2 . . 88.8(2) ?
C77 Ir2 B2 . . 114.2(2) ?
Si2 Ir2 B2 . . 48.16(15) ?
C12 N1 C8 . . 121.9(5) ?
C12 N1 Si1 . . 124.9(4) ?
C8 N1 Si1 . . 113.1(4) ?
C12 N2 P1 . . 127.4(4) ?
C52 N3 C48 . . 122.1(5) ?
C52 N3 Si2 . . 124.9(4) ?
C48 N3 Si2 . . 112.7(4) ?
C52 N4 P2 . . 127.5(4) ?
N2 P1 C20 . . 104.7(3) ?
N2 P1 C23 . . 101.1(3) ?
C20 P1 C23 . . 114.3(3) ?
N2 P1 B1 . . 115.8(3) ?
C20 P1 B1 . . 105.9(3) ?
C23 P1 B1 . . 114.7(3) ?
N4 P2 C63 . . 101.1(3) ?
N4 P2 C60 . . 104.8(3) ?
C63 P2 C60 . . 113.9(3) ?
N4 P2 B2 . . 115.5(3) ?
C63 P2 B2 . . 114.7(3) ?
C60 P2 B2 . . 106.5(3) ?
N1 Si1 C1 . . 100.1(3) ?
N1 Si1 B1 . . 113.6(3) ?
C1 Si1 B1 . . 124.2(3) ?
N1 Si1 Ir1 . . 121.59(17) ?
C1 Si1 Ir1 . . 126.5(2) ?
B1 Si1 Ir1 . . 70.27(19) ?
N3 Si2 C41 . . 100.6(3) ?
N3 Si2 B2 . . 113.6(3) ?
C41 Si2 B2 . . 123.4(3) ?
N3 Si2 Ir2 . . 122.34(17) ?
C41 Si2 Ir2 . . 125.8(2) ?
B2 Si2 Ir2 . . 70.38(19) ?

####################################################################### 
# 
# 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_scw3196m
_database_code_depnum_ccdc_archive 'CCDC 2394599'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H111 B2 Cu2 N4 P3 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1438.52

_chemical_melting_point          ?

_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                   15.9089(9)
_cell_length_b                   12.3323(6)
_cell_length_c                   40.245(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.860(2)
_cell_angle_gamma                90
_cell_volume                     7754.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9702
_cell_measurement_theta_min      2.2237
_cell_measurement_theta_max      30.9601
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064

_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            166025
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       58

_refine_special_details          
;
;

_reflns_number_total             24733
_reflns_number_gt                16350
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1363
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_number_reflns         24733
_refine_ls_number_parameters     846
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+4.6541P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.612
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.55883(13) 0.45325(18) 0.60524(6) 0.0166(4) Uani d . . . 1 . .
C C2 0.56662(14) 0.41143(18) 0.57339(6) 0.0184(5) Uani d . . . 1 . .
C C3 0.57182(15) 0.4841(2) 0.54744(6) 0.0226(5) Uani d . . . 1 . .
H H3 0.575201 0.457197 0.525613 0.027000 Uiso calc U . R 1 . .
C C4 0.57214(15) 0.5952(2) 0.55288(6) 0.0232(5) Uani d . . . 1 . .
H H4 0.576591 0.643864 0.534999 0.028000 Uiso calc U . R 1 . .
C C5 0.56592(15) 0.63474(19) 0.58461(6) 0.0218(5) Uani d . . . 1 . .
H H5 0.567166 0.710865 0.588288 0.026000 Uiso calc U . R 1 . .
C C6 0.55789(14) 0.56568(18) 0.61117(6) 0.0184(5) Uani d . . . 1 . .
C C7 0.54898(15) 0.61432(19) 0.64501(6) 0.0208(5) Uani d . . . 1 . .
H H7 0.554241 0.554292 0.661980 0.025000 Uiso calc U . R 1 . .
C C8 0.61888(16) 0.6983(2) 0.65770(7) 0.0256(5) Uani d . . . 1 . .
H H8A 0.614169 0.721862 0.680542 0.038000 Uiso calc U . R 1 . .
H H8B 0.611790 0.761024 0.642465 0.038000 Uiso calc U . R 1 . .
H H8C 0.675292 0.665765 0.658212 0.038000 Uiso calc U . R 1 . .
C C9 0.46041(16) 0.6665(2) 0.64266(7) 0.0262(5) Uani d . . . 1 . .
H H9A 0.454953 0.695231 0.664861 0.039000 Uiso calc U . R 1 . .
H H9B 0.415934 0.611898 0.635503 0.039000 Uiso calc U . R 1 . .
H H9C 0.453828 0.725697 0.626126 0.039000 Uiso calc U . R 1 . .
C C10 0.57439(16) 0.28965(19) 0.56796(6) 0.0219(5) Uani d . . . 1 . .
H H10 0.599717 0.257051 0.590360 0.026000 Uiso calc U . R 1 . .
C C11 0.63340(18) 0.2601(2) 0.54330(8) 0.0324(6) Uani d . . . 1 . .
H H11A 0.642265 0.181447 0.543539 0.049000 Uiso calc U . R 1 . .
H H11B 0.688619 0.296698 0.550176 0.049000 Uiso calc U . R 1 . .
H H11C 0.607039 0.283279 0.520409 0.049000 Uiso calc U . R 1 . .
C C12 0.48716(18) 0.2374(2) 0.55633(8) 0.0315(6) Uani d . . . 1 . .
H H12A 0.493591 0.158354 0.556102 0.047000 Uiso calc U . R 1 . .
H H12B 0.462522 0.262778 0.533494 0.047000 Uiso calc U . R 1 . .
H H12C 0.449183 0.257300 0.571891 0.047000 Uiso calc U . R 1 . .
C C13 0.62928(14) 0.35285(17) 0.65392(6) 0.0164(4) Uani d . . . 1 . .
C C14 0.70931(14) 0.41630(18) 0.65174(6) 0.0185(5) Uani d . . . 1 . .
C C15 0.74868(15) 0.4170(2) 0.62385(6) 0.0231(5) Uani d . . . 1 . .
H H15 0.723478 0.378828 0.603952 0.028000 Uiso calc U . R 1 . .
C C16 0.82492(16) 0.4731(2) 0.62479(7) 0.0284(6) Uani d . . . 1 . .
H H16 0.851888 0.472303 0.605645 0.034000 Uiso calc U . R 1 . .
C C17 0.86146(16) 0.5299(2) 0.65327(7) 0.0300(6) Uani d . . . 1 . .
H H17 0.912743 0.569636 0.653583 0.036000 Uiso calc U . R 1 . .
C C18 0.82341(16) 0.5289(2) 0.68146(7) 0.0273(6) Uani d . . . 1 . .
H H18 0.848667 0.567794 0.701203 0.033000 Uiso calc U . R 1 . .
C C19 0.74814(15) 0.47094(18) 0.68091(7) 0.0214(5) Uani d . . . 1 . .
H H19 0.723062 0.468621 0.700533 0.026000 Uiso calc U . R 1 . .
C C20 0.61324(15) 0.21759(19) 0.73997(6) 0.0204(5) Uani d . . . 1 . .
C C21 0.71198(15) 0.2265(2) 0.74802(7) 0.0269(5) Uani d . . . 1 . .
H H21A 0.731050 0.241391 0.772184 0.040000 Uiso calc U . R 1 . .
H H21B 0.730319 0.285548 0.734739 0.040000 Uiso calc U . R 1 . .
H H21C 0.737132 0.158093 0.742238 0.040000 Uiso calc U . R 1 . .
C C22 0.57688(16) 0.3250(2) 0.75039(7) 0.0263(5) Uani d . . . 1 . .
H H22A 0.599694 0.339077 0.774352 0.039000 Uiso calc U . R 1 . .
H H22B 0.514328 0.320272 0.746787 0.039000 Uiso calc U . R 1 . .
H H22C 0.593406 0.384093 0.736668 0.039000 Uiso calc U . R 1 . .
C C23 0.58594(17) 0.1247(2) 0.76097(6) 0.0272(5) Uani d . . . 1 . .
H H23A 0.609423 0.136970 0.784983 0.041000 Uiso calc U . R 1 . .
H H23B 0.607610 0.055868 0.753814 0.041000 Uiso calc U . R 1 . .
H H23C 0.523327 0.122019 0.757521 0.041000 Uiso calc U . R 1 . .
C C24 0.59369(14) 0.06599(18) 0.67698(6) 0.0195(5) Uani d . . . 1 . .
C C25 0.58789(16) 0.0784(2) 0.63864(6) 0.0236(5) Uani d . . . 1 . .
H H25A 0.591089 0.006784 0.628421 0.035000 Uiso calc U . R 1 . .
H H25B 0.635417 0.123468 0.634298 0.035000 Uiso calc U . R 1 . .
H H25C 0.533456 0.113003 0.628734 0.035000 Uiso calc U . R 1 . .
C C26 0.52421(16) -0.01390(19) 0.68312(7) 0.0242(5) Uani d . . . 1 . .
H H26A 0.532694 -0.083786 0.672641 0.036000 Uiso calc U . R 1 . .
H H26B 0.467703 0.014992 0.673134 0.036000 Uiso calc U . R 1 . .
H H26C 0.527865 -0.023904 0.707509 0.036000 Uiso calc U . R 1 . .
C C27 0.68288(16) 0.0213(2) 0.69203(7) 0.0260(5) Uani d . . . 1 . .
H H27A 0.692795 -0.045762 0.680298 0.039000 Uiso calc U . R 1 . .
H H27B 0.686309 0.006275 0.716155 0.039000 Uiso calc U . R 1 . .
H H27C 0.726447 0.074996 0.689229 0.039000 Uiso calc U . R 1 . .
C C28 0.38690(14) 0.24059(18) 0.70246(6) 0.0169(4) Uani d . . . 1 . .
C C29 0.33470(15) 0.3294(2) 0.70727(7) 0.0241(5) Uani d . . . 1 . .
H H29 0.339389 0.394740 0.695243 0.029000 Uiso calc U . R 1 . .
C C30 0.27666(17) 0.3245(2) 0.72904(7) 0.0300(6) Uani d . . . 1 . .
H H30 0.241923 0.385676 0.731333 0.036000 Uiso calc U . R 1 . .
C C31 0.26886(17) 0.2314(2) 0.74744(7) 0.0296(6) Uani d . . . 1 . .
H H31 0.229776 0.228315 0.762589 0.036000 Uiso calc U . R 1 . .
C C32 0.31920(17) 0.1431(2) 0.74326(7) 0.0272(5) Uani d . . . 1 . .
H H32 0.314948 0.078767 0.755816 0.033000 Uiso calc U . R 1 . .
C C33 0.37568(15) 0.14696(19) 0.72108(6) 0.0214(5) Uani d . . . 1 . .
H H33 0.408121 0.084047 0.718310 0.026000 Uiso calc U . R 1 . .
C C34 0.07816(13) 0.36273(17) 0.60188(6) 0.0153(4) Uani d . . . 1 . .
C C35 0.09538(14) 0.45910(18) 0.62062(6) 0.0173(4) Uani d . . . 1 . .
C C36 0.05033(14) 0.55307(18) 0.60843(6) 0.0198(5) Uani d . . . 1 . .
H H36 0.061095 0.618298 0.621077 0.024000 Uiso calc U . R 1 . .
C C37 -0.00911(14) 0.55387(19) 0.57868(6) 0.0211(5) Uani d . . . 1 . .
H H37 -0.037820 0.619004 0.570661 0.025000 Uiso calc U . R 1 . .
C C38 -0.02623(14) 0.45834(19) 0.56071(6) 0.0201(5) Uani d . . . 1 . .
H H38 -0.067635 0.458201 0.540337 0.024000 Uiso calc U . R 1 . .
C C39 0.01591(14) 0.36228(18) 0.57183(6) 0.0170(4) Uani d . . . 1 . .
C C40 -0.00584(15) 0.26184(19) 0.54993(6) 0.0210(5) Uani d . . . 1 . .
H H40 0.020114 0.197779 0.563283 0.025000 Uiso calc U . R 1 . .
C C41 -0.10263(16) 0.2421(2) 0.54010(7) 0.0286(6) Uani d . . . 1 . .
H H41A -0.113009 0.170882 0.529307 0.043000 Uiso calc U . R 1 . .
H H41B -0.128524 0.298527 0.524273 0.043000 Uiso calc U . R 1 . .
H H41C -0.128132 0.244329 0.560433 0.043000 Uiso calc U . R 1 . .
C C42 0.03415(18) 0.2701(2) 0.51818(7) 0.0290(6) Uani d . . . 1 . .
H H42A 0.019414 0.205301 0.504180 0.044000 Uiso calc U . R 1 . .
H H42B 0.096505 0.275472 0.524861 0.044000 Uiso calc U . R 1 . .
H H42C 0.012066 0.334629 0.505229 0.044000 Uiso calc U . R 1 . .
C C43 0.16118(15) 0.46969(18) 0.65306(6) 0.0195(5) Uani d . . . 1 . .
H H43 0.183605 0.395898 0.660234 0.023000 Uiso calc U . R 1 . .
C C44 0.23599(15) 0.54101(19) 0.64731(7) 0.0237(5) Uani d . . . 1 . .
H H44A 0.276960 0.549046 0.668638 0.036000 Uiso calc U . R 1 . .
H H44B 0.214397 0.612564 0.639231 0.036000 Uiso calc U . R 1 . .
H H44C 0.264467 0.507041 0.630398 0.036000 Uiso calc U . R 1 . .
C C45 0.12227(17) 0.5199(2) 0.68178(7) 0.0266(5) Uani d . . . 1 . .
H H45A 0.165236 0.520200 0.702721 0.040000 Uiso calc U . R 1 . .
H H45B 0.072690 0.476956 0.685114 0.040000 Uiso calc U . R 1 . .
H H45C 0.104145 0.594427 0.675779 0.040000 Uiso calc U . R 1 . .
C C46 0.07968(14) 0.17722(17) 0.62184(6) 0.0156(4) Uani d . . . 1 . .
C C47 0.00391(14) 0.20264(17) 0.63765(6) 0.0181(4) Uani d . . . 1 . .
C C48 0.01484(16) 0.26748(19) 0.66642(7) 0.0236(5) Uani d . . . 1 . .
H H48 0.068331 0.301841 0.674292 0.028000 Uiso calc U . R 1 . .
C C49 -0.05196(19) 0.2822(2) 0.68365(7) 0.0312(6) Uani d . . . 1 . .
H H49 -0.044061 0.326487 0.703305 0.037000 Uiso calc U . R 1 . .
C C50 -0.13015(18) 0.2325(2) 0.67233(8) 0.0314(6) Uani d . . . 1 . .
H H50 -0.176040 0.242922 0.684069 0.038000 Uiso calc U . R 1 . .
C C51 -0.14098(16) 0.1676(2) 0.64380(7) 0.0287(6) Uani d . . . 1 . .
H H51 -0.194752 0.134016 0.635824 0.034000 Uiso calc U . R 1 . .
C C52 -0.07422(15) 0.1511(2) 0.62683(7) 0.0232(5) Uani d . . . 1 . .
H H52 -0.081715 0.104477 0.607705 0.028000 Uiso calc U . R 1 . .
C C53 0.20529(14) -0.08170(18) 0.64802(6) 0.0190(5) Uani d . . . 1 . .
C C54 0.21852(17) -0.0027(2) 0.67793(6) 0.0261(5) Uani d . . . 1 . .
H H54A 0.243121 -0.041659 0.698724 0.039000 Uiso calc U . R 1 . .
H H54B 0.163339 0.028694 0.680246 0.039000 Uiso calc U . R 1 . .
H H54C 0.257558 0.055267 0.673960 0.039000 Uiso calc U . R 1 . .
C C55 0.13578(15) -0.16266(19) 0.65301(7) 0.0229(5) Uani d . . . 1 . .
H H55A 0.152199 -0.198003 0.675090 0.034000 Uiso calc U . R 1 . .
H H55B 0.129217 -0.217527 0.635092 0.034000 Uiso calc U . R 1 . .
H H55C 0.081440 -0.124268 0.652041 0.034000 Uiso calc U . R 1 . .
C C56 0.29014(16) -0.1408(2) 0.64803(7) 0.0266(5) Uani d . . . 1 . .
H H56A 0.301541 -0.191096 0.667204 0.040000 Uiso calc U . R 1 . .
H H56B 0.336656 -0.087675 0.650045 0.040000 Uiso calc U . R 1 . .
H H56C 0.286446 -0.181313 0.626864 0.040000 Uiso calc U . R 1 . .
C C57 0.11839(14) -0.07882(18) 0.57277(6) 0.0188(5) Uani d . . . 1 . .
C C58 0.10478(17) -0.0056(2) 0.54148(6) 0.0248(5) Uani d . . . 1 . .
H H58A 0.076106 -0.046811 0.521745 0.037000 Uiso calc U . R 1 . .
H H58B 0.160310 0.020232 0.537533 0.037000 Uiso calc U . R 1 . .
H H58C 0.069227 0.056494 0.545150 0.037000 Uiso calc U . R 1 . .
C C59 0.17351(17) -0.17570(19) 0.56642(7) 0.0269(6) Uani d . . . 1 . .
H H59A 0.146637 -0.212484 0.545522 0.040000 Uiso calc U . R 1 . .
H H59B 0.178613 -0.226420 0.585439 0.040000 Uiso calc U . R 1 . .
H H59C 0.230551 -0.150166 0.564234 0.040000 Uiso calc U . R 1 . .
C C60 0.02953(16) -0.1185(2) 0.57723(7) 0.0293(6) Uani d . . . 1 . .
H H60A -0.000861 -0.149316 0.555862 0.044000 Uiso calc U . R 1 . .
H H60B -0.003246 -0.057415 0.583743 0.044000 Uiso calc U . R 1 . .
H H60C 0.036080 -0.174182 0.594911 0.044000 Uiso calc U . R 1 . .
C C61 0.32618(14) 0.04743(18) 0.57512(6) 0.0180(4) Uani d . . . 1 . .
C C62 0.31731(15) 0.0746(2) 0.54072(6) 0.0235(5) Uani d . . . 1 . .
H H62 0.275565 0.126885 0.531494 0.028000 Uiso calc U . R 1 . .
C C63 0.36725(16) 0.0278(2) 0.51959(7) 0.0296(6) Uani d . . . 1 . .
H H63 0.358501 0.047897 0.496401 0.035000 Uiso calc U . R 1 . .
C C64 0.42930(17) -0.0474(2) 0.53211(7) 0.0296(6) Uani d . . . 1 . .
H H64 0.462465 -0.080768 0.517638 0.035000 Uiso calc U . R 1 . .
C C65 0.44237(17) -0.0734(2) 0.56614(7) 0.0285(6) Uani d . . . 1 . .
H H65 0.486004 -0.123525 0.575258 0.034000 Uiso calc U . R 1 . .
C C66 0.39212(16) -0.02672(19) 0.58716(7) 0.0235(5) Uani d . . . 1 . .
H H66 0.402757 -0.045634 0.610457 0.028000 Uiso calc U . R 1 . .
C C67 0.3163(2) 0.4319(2) 0.51763(7) 0.0337(6) Uani d . . . 1 . .
H H67A 0.290853 0.474761 0.497754 0.051000 Uiso calc U . R 1 . .
H H67B 0.291167 0.359123 0.515821 0.051000 Uiso calc U . R 1 . .
H H67C 0.378228 0.426540 0.518831 0.051000 Uiso calc U . R 1 . .
C C68 0.34052(16) 0.6318(2) 0.55278(7) 0.0285(6) Uani d . . . 1 . .
H H68A 0.314118 0.665641 0.531308 0.043000 Uiso calc U . R 1 . .
H H68B 0.402389 0.625573 0.553887 0.043000 Uiso calc U . R 1 . .
H H68C 0.329534 0.676623 0.571624 0.043000 Uiso calc U . R 1 . .
C C69 0.18161(15) 0.5275(2) 0.54368(7) 0.0254(5) Uani d . . . 1 . .
H H69A 0.171188 0.569102 0.522553 0.038000 Uiso calc U . R 1 . .
H H69B 0.163213 0.569984 0.561603 0.038000 Uiso calc U . R 1 . .
H H69C 0.149216 0.459500 0.540423 0.038000 Uiso calc U . R 1 . .
C C70 0.01616(13) 0.24957(13) 0.78809(6) 0.0406(7) Uani d . . G 1 . .
H H70 0.019440 0.172665 0.787884 0.049000 Uiso calc U . R 1 . .
C C71 -0.05535(11) 0.30193(17) 0.76993(5) 0.0389(7) Uani d . . G 1 . .
H H71 -0.100950 0.260808 0.757313 0.047000 Uiso calc U . R 1 . .
C C72 -0.06014(14) 0.41446(17) 0.77023(6) 0.0532(9) Uani d . . G 1 . .
H H72 -0.109019 0.450243 0.757821 0.064000 Uiso calc U . R 1 . .
C C73 0.00658(17) 0.47463(13) 0.78869(7) 0.0656(12) Uani d . . G 1 . .
H H73 0.003301 0.551535 0.788899 0.079000 Uiso calc U . R 1 . .
C C74 0.07809(14) 0.42227(18) 0.80685(7) 0.0756(14) Uani d . . G 1 . .
H H74 0.123691 0.463394 0.819470 0.091000 Uiso calc U . R 1 . .
C C75 0.08289(11) 0.30974(18) 0.80655(7) 0.0619(11) Uani d . . G 1 . .
H H75 0.131762 0.273959 0.818963 0.074000 Uiso calc U . R 1 . .
C C76 0.19208(13) 0.1943(2) 0.45750(5) 0.0533(10) Uani d . . G 1 . .
H H76 0.175518 0.221422 0.477398 0.064000 Uiso calc U . R 1 . .
C C77 0.20814(14) 0.26566(14) 0.43270(6) 0.0488(9) Uani d . . G 1 . .
H H77 0.202551 0.341575 0.435651 0.059000 Uiso calc U . R 1 . .
C C78 0.23238(15) 0.22596(18) 0.40358(5) 0.0541(9) Uani d . . G 1 . .
H H78 0.243353 0.274739 0.386630 0.065000 Uiso calc U . R 1 . .
C C79 0.24056(15) 0.1149(2) 0.39926(5) 0.0574(10) Uani d . . G 1 . .
H H79 0.257122 0.087749 0.379354 0.069000 Uiso calc U . R 1 . .
C C80 0.22450(15) 0.04351(14) 0.42405(7) 0.0561(10) Uani d . . G 1 . .
H H80 0.230089 -0.032405 0.421100 0.067000 Uiso calc U . R 1 . .
C C81 0.20026(14) 0.08321(19) 0.45317(5) 0.0570(11) Uani d . . G 1 . .
H H81 0.189287 0.034430 0.470122 0.068000 Uiso calc U . R 1 . .
B B1 0.45603(16) 0.2519(2) 0.67877(7) 0.0166(5) Uani d . . . 1 . .
B B2 0.26156(16) 0.0951(2) 0.59754(7) 0.0165(5) Uani d . . . 1 . .
Cu Cu1 0.32725(2) 0.38444(2) 0.60035(2) 0.01572(7) Uani d . . . 1 . .
Cu Cu2 0.35519(2) 0.19402(2) 0.63492(2) 0.01701(7) Uani d . . . 1 . .
N N1 0.55407(11) 0.37662(15) 0.63231(5) 0.0159(4) Uani d . . . 1 . .
N N2 0.64050(12) 0.28322(15) 0.67845(5) 0.0173(4) Uani d . . . 1 . .
N N3 0.12536(11) 0.26219(14) 0.61191(5) 0.0148(4) Uani d . . . 1 . .
N N4 0.09521(12) 0.07452(15) 0.62060(5) 0.0174(4) Uani d . . . 1 . .
P P1 0.57131(4) 0.20371(4) 0.69309(2) 0.01527(11) Uani d . . . 1 . .
P P2 0.17430(4) 0.00497(4) 0.60936(2) 0.01512(11) Uani d . . . 1 . .
P P3 0.29507(4) 0.49762(5) 0.55563(2) 0.01816(12) Uani d . . . 1 . .
Si Si1 0.44736(4) 0.35183(5) 0.64165(2) 0.01518(12) Uani d . . . 1 . .
Si Si2 0.22663(4) 0.24489(5) 0.59682(2) 0.01510(12) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.407(3) ?
C1 C2 . 1.408(3) ?
C1 N1 . 1.455(3) ?
C2 C3 . 1.390(3) ?
C2 C10 . 1.526(3) ?
C3 C4 . 1.387(3) ?
C4 C5 . 1.388(4) ?
C5 C6 . 1.391(3) ?
C6 C7 . 1.519(3) ?
C7 C8 . 1.535(3) ?
C7 C9 . 1.536(3) ?
C10 C12 . 1.522(4) ?
C10 C11 . 1.533(4) ?
C13 N2 . 1.295(3) ?
C13 N1 . 1.372(3) ?
C13 C14 . 1.511(3) ?
C14 C15 . 1.384(3) ?
C14 C19 . 1.393(3) ?
C15 C16 . 1.391(3) ?
C16 C17 . 1.375(4) ?
C17 C18 . 1.383(4) ?
C18 C19 . 1.391(3) ?
C20 C23 . 1.534(3) ?
C20 C22 . 1.535(3) ?
C20 C21 . 1.547(3) ?
C20 P1 . 1.887(2) ?
C24 C26 . 1.535(3) ?
C24 C25 . 1.536(3) ?
C24 C27 . 1.536(3) ?
C24 P1 . 1.876(2) ?
C28 C33 . 1.406(3) ?
C28 C29 . 1.410(3) ?
C28 B1 . 1.592(3) ?
C29 C30 . 1.389(4) ?
C30 C31 . 1.384(4) ?
C31 C32 . 1.380(4) ?
C32 C33 . 1.381(4) ?
C34 C35 . 1.406(3) ?
C34 C39 . 1.412(3) ?
C34 N3 . 1.466(3) ?
C35 C36 . 1.402(3) ?
C35 C43 . 1.517(3) ?
C36 C37 . 1.379(3) ?
C37 C38 . 1.382(3) ?
C38 C39 . 1.393(3) ?
C39 C40 . 1.522(3) ?
C40 C42 . 1.534(4) ?
C40 C41 . 1.535(3) ?
C43 C44 . 1.532(3) ?
C43 C45 . 1.540(3) ?
C46 N4 . 1.293(3) ?
C46 N3 . 1.377(3) ?
C46 C47 . 1.498(3) ?
C47 C48 . 1.391(3) ?
C47 C52 . 1.391(3) ?
C48 C49 . 1.386(4) ?
C49 C50 . 1.384(4) ?
C50 C51 . 1.384(4) ?
C51 C52 . 1.382(4) ?
C53 C55 . 1.531(3) ?
C53 C54 . 1.532(3) ?
C53 C56 . 1.534(3) ?
C53 P2 . 1.876(2) ?
C57 C58 . 1.531(3) ?
C57 C59 . 1.532(3) ?
C57 C60 . 1.538(3) ?
C57 P2 . 1.880(2) ?
C61 C62 . 1.405(3) ?
C61 C66 . 1.407(3) ?
C61 B2 . 1.602(3) ?
C62 C63 . 1.393(4) ?
C63 C64 . 1.379(4) ?
C64 C65 . 1.384(4) ?
C65 C66 . 1.393(4) ?
C67 P3 . 1.817(3) ?
C68 P3 . 1.818(2) ?
C69 P3 . 1.816(2) ?
C70 C71 . 1.390000 ?
C70 C75 . 1.390000 ?
C71 C72 . 1.390000 ?
C72 C73 . 1.390000 ?
C73 C74 . 1.390000 ?
C74 C75 . 1.390000 ?
C76 C77 . 1.390000 ?
C76 C81 . 1.390000 ?
C77 C78 . 1.390000 ?
C78 C79 . 1.390000 ?
C79 C80 . 1.390000 ?
C80 C81 . 1.390000 ?
B1 P1 . 1.911(3) ?
B1 Si1 . 1.921(3) ?
B1 Cu2 . 2.265(3) ?
B2 P2 . 1.907(3) ?
B2 Si2 . 1.928(2) ?
B2 Cu2 . 2.264(3) ?
Cu1 P3 . 2.2589(7) ?
Cu1 Si1 . 2.3192(7) ?
Cu1 Si2 . 2.3364(7) ?
Cu1 Cu2 . 2.7229(4) ?
Cu2 Si2 . 2.3971(7) ?
Cu2 Si1 . 2.4210(7) ?
N1 Si1 . 1.8323(19) ?
N2 P1 . 1.6628(19) ?
N3 Si2 . 1.8382(19) ?
N4 P2 . 1.655(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 121.4(2) ?
C6 C1 N1 . . 120.6(2) ?
C2 C1 N1 . . 118.00(19) ?
C3 C2 C1 . . 118.4(2) ?
C3 C2 C10 . . 120.6(2) ?
C1 C2 C10 . . 120.9(2) ?
C4 C3 C2 . . 121.1(2) ?
C3 C4 C5 . . 119.6(2) ?
C4 C5 C6 . . 121.6(2) ?
C5 C6 C1 . . 117.8(2) ?
C5 C6 C7 . . 119.0(2) ?
C1 C6 C7 . . 123.2(2) ?
C6 C7 C8 . . 112.4(2) ?
C6 C7 C9 . . 110.5(2) ?
C8 C7 C9 . . 109.6(2) ?
C12 C10 C2 . . 111.6(2) ?
C12 C10 C11 . . 109.5(2) ?
C2 C10 C11 . . 113.7(2) ?
N2 C13 N1 . . 127.1(2) ?
N2 C13 C14 . . 113.02(19) ?
N1 C13 C14 . . 119.75(19) ?
C15 C14 C19 . . 118.9(2) ?
C15 C14 C13 . . 124.4(2) ?
C19 C14 C13 . . 116.5(2) ?
C14 C15 C16 . . 120.4(2) ?
C17 C16 C15 . . 120.4(2) ?
C16 C17 C18 . . 119.9(2) ?
C17 C18 C19 . . 120.0(2) ?
C18 C19 C14 . . 120.4(2) ?
C23 C20 C22 . . 109.5(2) ?
C23 C20 C21 . . 108.6(2) ?
C22 C20 C21 . . 107.6(2) ?
C23 C20 P1 . . 113.55(17) ?
C22 C20 P1 . . 105.72(16) ?
C21 C20 P1 . . 111.69(17) ?
C26 C24 C25 . . 108.5(2) ?
C26 C24 C27 . . 110.3(2) ?
C25 C24 C27 . . 107.9(2) ?
C26 C24 P1 . . 109.64(16) ?
C25 C24 P1 . . 106.10(16) ?
C27 C24 P1 . . 114.19(17) ?
C33 C28 C29 . . 115.3(2) ?
C33 C28 B1 . . 124.3(2) ?
C29 C28 B1 . . 120.4(2) ?
C30 C29 C28 . . 122.1(2) ?
C31 C30 C29 . . 120.7(2) ?
C32 C31 C30 . . 118.4(2) ?
C31 C32 C33 . . 121.0(2) ?
C32 C33 C28 . . 122.4(2) ?
C35 C34 C39 . . 119.8(2) ?
C35 C34 N3 . . 121.95(19) ?
C39 C34 N3 . . 118.21(19) ?
C36 C35 C34 . . 118.4(2) ?
C36 C35 C43 . . 117.0(2) ?
C34 C35 C43 . . 124.6(2) ?
C37 C36 C35 . . 122.1(2) ?
C36 C37 C38 . . 118.9(2) ?
C37 C38 C39 . . 121.4(2) ?
C38 C39 C34 . . 119.3(2) ?
C38 C39 C40 . . 117.6(2) ?
C34 C39 C40 . . 123.1(2) ?
C39 C40 C42 . . 110.1(2) ?
C39 C40 C41 . . 112.7(2) ?
C42 C40 C41 . . 110.4(2) ?
C35 C43 C44 . . 110.4(2) ?
C35 C43 C45 . . 111.8(2) ?
C44 C43 C45 . . 108.4(2) ?
N4 C46 N3 . . 128.3(2) ?
N4 C46 C47 . . 113.33(19) ?
N3 C46 C47 . . 118.36(19) ?
C48 C47 C52 . . 119.2(2) ?
C48 C47 C46 . . 119.3(2) ?
C52 C47 C46 . . 121.0(2) ?
C49 C48 C47 . . 120.3(2) ?
C50 C49 C48 . . 120.2(3) ?
C51 C50 C49 . . 119.5(2) ?
C52 C51 C50 . . 120.5(2) ?
C51 C52 C47 . . 120.2(2) ?
C55 C53 C54 . . 107.9(2) ?
C55 C53 C56 . . 110.34(19) ?
C54 C53 C56 . . 108.1(2) ?
C55 C53 P2 . . 113.39(16) ?
C54 C53 P2 . . 105.40(15) ?
C56 C53 P2 . . 111.39(17) ?
C58 C57 C59 . . 108.6(2) ?
C58 C57 C60 . . 107.0(2) ?
C59 C57 C60 . . 109.8(2) ?
C58 C57 P2 . . 107.03(15) ?
C59 C57 P2 . . 110.99(16) ?
C60 C57 P2 . . 113.16(17) ?
C62 C61 C66 . . 115.1(2) ?
C62 C61 B2 . . 120.8(2) ?
C66 C61 B2 . . 124.1(2) ?
C63 C62 C61 . . 122.7(2) ?
C64 C63 C62 . . 120.4(3) ?
C63 C64 C65 . . 118.8(2) ?
C64 C65 C66 . . 120.6(2) ?
C65 C66 C61 . . 122.4(2) ?
C71 C70 C75 . . 120.000000 ?
C70 C71 C72 . . 120.000000 ?
C73 C72 C71 . . 120.000000 ?
C72 C73 C74 . . 120.000000 ?
C75 C74 C73 . . 120.000000 ?
C74 C75 C70 . . 120.000000 ?
C77 C76 C81 . . 120.000000 ?
C76 C77 C78 . . 120.000000 ?
C79 C78 C77 . . 120.000000 ?
C78 C79 C80 . . 120.000000 ?
C79 C80 C81 . . 120.000000 ?
C80 C81 C76 . . 120.000000 ?
C28 B1 P1 . . 121.61(17) ?
C28 B1 Si1 . . 124.45(17) ?
P1 B1 Si1 . . 111.01(13) ?
C28 B1 Cu2 . . 88.34(13) ?
P1 B1 Cu2 . . 129.46(13) ?
Si1 B1 Cu2 . . 70.11(8) ?
C61 B2 P2 . . 120.10(16) ?
C61 B2 Si2 . . 123.83(17) ?
P2 B2 Si2 . . 109.92(12) ?
C61 B2 Cu2 . . 99.22(14) ?
P2 B2 Cu2 . . 124.54(13) ?
Si2 B2 Cu2 . . 69.21(8) ?
P3 Cu1 Si1 . . 135.29(2) ?
P3 Cu1 Si2 . . 110.90(2) ?
Si1 Cu1 Si2 . . 112.24(2) ?
P3 Cu1 Cu2 . . 158.53(2) ?
Si1 Cu1 Cu2 . . 56.712(17) ?
Si2 Cu1 Cu2 . . 55.935(17) ?
B2 Cu2 B1 . . 165.52(9) ?
B2 Cu2 Si2 . . 48.77(6) ?
B1 Cu2 Si2 . . 144.04(7) ?
B2 Cu2 Si1 . . 144.73(7) ?
B1 Cu2 Si1 . . 48.26(7) ?
Si2 Cu2 Si1 . . 106.68(2) ?
B2 Cu2 Cu1 . . 95.84(6) ?
B1 Cu2 Cu1 . . 98.60(6) ?
Si2 Cu2 Cu1 . . 53.846(16) ?
Si1 Cu2 Cu1 . . 53.205(17) ?
C13 N1 C1 . . 116.83(18) ?
C13 N1 Si1 . . 124.43(16) ?
C1 N1 Si1 . . 116.29(14) ?
C13 N2 P1 . . 130.98(16) ?
C46 N3 C34 . . 116.91(17) ?
C46 N3 Si2 . . 123.44(15) ?
C34 N3 Si2 . . 116.26(14) ?
C46 N4 P2 . . 132.76(17) ?
N2 P1 C24 . . 103.29(10) ?
N2 P1 C20 . . 99.67(10) ?
C24 P1 C20 . . 111.93(11) ?
N2 P1 B1 . . 111.80(10) ?
C24 P1 B1 . . 114.29(11) ?
C20 P1 B1 . . 114.33(11) ?
N4 P2 C53 . . 99.39(10) ?
N4 P2 C57 . . 103.13(10) ?
C53 P2 C57 . . 110.38(11) ?
N4 P2 B2 . . 113.14(10) ?
C53 P2 B2 . . 116.68(11) ?
C57 P2 B2 . . 112.59(11) ?
C69 P3 C67 . . 101.56(13) ?
C69 P3 C68 . . 100.71(12) ?
C67 P3 C68 . . 102.34(14) ?
C69 P3 Cu1 . . 113.65(9) ?
C67 P3 Cu1 . . 110.18(10) ?
C68 P3 Cu1 . . 125.41(9) ?
N1 Si1 B1 . . 109.45(10) ?
N1 Si1 Cu1 . . 119.61(7) ?
B1 Si1 Cu1 . . 126.67(8) ?
N1 Si1 Cu2 . . 132.54(7) ?
B1 Si1 Cu2 . . 61.63(8) ?
Cu1 Si1 Cu2 . . 70.083(19) ?
N3 Si2 B2 . . 111.98(10) ?
N3 Si2 Cu1 . . 121.84(6) ?
B2 Si2 Cu1 . . 120.85(8) ?
N3 Si2 Cu2 . . 120.96(7) ?
B2 Si2 Cu2 . . 62.02(8) ?
Cu1 Si2 Cu2 . . 70.219(19) ?

