#------------------------------------------------------------------------------
#$Date: 2023-09-13 01:59:44 +0300 (Wed, 13 Sep 2023) $
#$Revision: 286311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713939.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713939
loop_
_publ_author_name
'Sahoo, Amiya Kumar'
'Sahoo, Ashish Kumar'
'Das, Bhagyashree Ms'
'Panda, Subhra Jyoti'
'Purohit, Chandra Shekhar'
'Doddi, Adinarayana'
_publ_section_title
;
 New Cationic Coinage Metal Complexes Featuring Silyl Group Functionalized
 Phosphine; Syntheses, Structures and Catalytic Studies in Alkyne-Azide
 Cycloaddition Reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01692G
_journal_year                    2023
_chemical_formula_moiety         'C63 H69 Cu1 P3 S3 Si3, B1 F4'
_chemical_formula_sum            'C63 H69 B Cu F4 P3 S3 Si3'
_chemical_formula_weight         1249.89
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.64330(10)
_cell_length_b                   15.64330(10)
_cell_length_c                   16.00190(10)
_cell_measurement_reflns_used    14710
_cell_measurement_temperature    297.1(3)
_cell_measurement_theta_max      79.0100
_cell_measurement_theta_min      4.2660
_cell_volume                     3391.24(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.8556
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -25.00   0.50    0.50    --  -38.50 -61.00  24.00  152
  2  ω    -40.00  23.00   0.50    0.50    --  -38.50  61.00 162.00  126
  3  ω     25.00  50.00   0.50    0.50    --   49.56 -61.00  24.00   50
  4  ω     74.00  99.00   0.50    0.50    --   49.56  61.00 162.00   50
  5  ω     48.00 113.00   0.50    1.00    --  111.00 -61.00  24.00  130
  6  ω    141.00 173.00   0.50    1.00    --  111.00  61.00 162.00   64
  7  ω    -16.00  53.00   0.50    0.50    --   49.56 -37.00  30.00  138
  8  ω     46.00 115.00   0.50    0.50    --   49.56  37.00 -90.00  138
  9  ω    139.00 172.00   0.50    1.00    --  111.00 111.00   0.00   66
 10  ω     45.00 113.00   0.50    1.00    --  111.00 -30.00-120.00  136
 11  ω    113.00 154.00   0.50    1.00    --  111.00  77.00 -90.00   82
 12  ω    104.00 177.00   0.50    1.00    --  111.00 111.00  30.00  146
 13  ω    142.00 176.00   0.50    1.00    --  111.00  45.00   0.00   68
 14  ω    108.00 137.00   0.50    1.00    --  111.00  45.00   0.00   58
 15  ω     48.00 109.00   0.50    1.00    --  111.00-111.00-150.00  122
 16  ω     44.00  93.00   0.50    1.00    --  111.00-111.00  60.00   98
 17  ω    104.00 136.00   0.50    1.00    --  111.00 111.00   0.00   64
 18  ω     43.00 102.00   0.50    1.00    --  111.00 -94.00-150.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1049265000
_diffrn_orient_matrix_UB_12      0.0146619000
_diffrn_orient_matrix_UB_13      -0.0037837000
_diffrn_orient_matrix_UB_21      0.0287781000
_diffrn_orient_matrix_UB_22      0.0814380000
_diffrn_orient_matrix_UB_23      -0.0661329000
_diffrn_orient_matrix_UB_31      0.0330372000
_diffrn_orient_matrix_UB_32      0.0779789000
_diffrn_orient_matrix_UB_33      0.0698501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18846
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.287
_diffrn_reflns_theta_min         4.276
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.344
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1416P)²+3.4947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2097
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.767
_reflns_Friedel_fraction_max     0.723
_reflns_number_gt                4177
_reflns_number_total             4234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01692g2.cif
_cod_data_source_block           ska-ad-ak-144
_cod_original_cell_volume        3391.24(5)
_cod_database_code               7713939
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H Cu P S Si'
_chemical_oxdiff_usercomment     'colourless flacks'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.571
_shelx_estimated_absorpt_t_min   0.522
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Mounted on the nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.202
_oxdiff_exptl_absorpt_empirical_full_min 0.573
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.35753(13) -0.53665(13) -0.46538(14) 0.0495(5) Uani 1 1 d . . . . .
P1 P -0.24707(12) -0.42498(12) -0.52597(12) 0.0411(4) Uani 1 1 d . . . . .
Si1 Si -0.15943(18) -0.3914(2) -0.30786(16) 0.0596(6) Uani 1 1 d . . . . .
C1 C -0.1251(5) -0.4024(5) -0.4950(5) 0.0451(15) Uani 1 1 d . . . . .
C2 C -0.0954(5) -0.3905(6) -0.4111(5) 0.0487(16) Uani 1 1 d . . . . .
C3 C -0.0021(6) -0.3801(7) -0.3964(6) 0.0598(19) Uani 1 1 d . . . . .
H3 H 0.021422 -0.370385 -0.341863 0.072 Uiso 1 1 calc R U . . .
C4 C 0.0560(6) -0.3838(7) -0.4592(8) 0.065(2) Uani 1 1 d . . . . .
H4 H 0.116576 -0.378097 -0.446209 0.078 Uiso 1 1 calc R U . . .
C5 C 0.0259(7) -0.3957(7) -0.5393(7) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.065863 -0.397294 -0.581583 0.077 Uiso 1 1 calc R U . . .
C6 C -0.0657(6) -0.4056(6) -0.5582(6) 0.0517(17) Uani 1 1 d . . . . .
H6 H -0.087123 -0.414472 -0.613425 0.062 Uiso 1 1 calc R U . . .
C7 C -0.0614(11) -0.2943(14) -0.2405(9) 0.107(5) Uani 1 1 d . . . . .
H7A H -0.012648 -0.312562 -0.227668 0.161 Uiso 1 1 calc R U . . .
H7B H -0.090367 -0.288154 -0.189682 0.161 Uiso 1 1 calc R U . . .
H7C H -0.030669 -0.232405 -0.269696 0.161 Uiso 1 1 calc R U . . .
C8 C -0.2604(11) -0.3601(13) -0.3064(10) 0.097(4) Uani 1 1 d . . . . .
H8A H -0.236328 -0.295436 -0.329675 0.146 Uiso 1 1 calc R U . . .
H8B H -0.281370 -0.361077 -0.249883 0.146 Uiso 1 1 calc R U . . .
H8C H -0.315157 -0.407593 -0.338995 0.146 Uiso 1 1 calc R U . . .
C9 C -0.1993(12) -0.5125(12) -0.2597(10) 0.099(4) Uani 1 1 d . . . . .
H9A H -0.257630 -0.561970 -0.287374 0.149 Uiso 1 1 calc R U . . .
H9B H -0.213341 -0.510197 -0.201625 0.149 Uiso 1 1 calc R U . . .
H9C H -0.147697 -0.528386 -0.265047 0.149 Uiso 1 1 calc R U . . .
C10 C -0.2508(5) -0.3121(5) -0.5128(5) 0.0466(15) Uani 1 1 d . . . . .
C11 C -0.3399(6) -0.3138(6) -0.5230(6) 0.0538(18) Uani 1 1 d . . . . .
H11 H -0.397114 -0.373877 -0.532170 0.065 Uiso 1 1 calc R U . . .
C12 C -0.3454(7) -0.2292(8) -0.5198(7) 0.064(2) Uani 1 1 d . . . . .
H12 H -0.405382 -0.231621 -0.528412 0.077 Uiso 1 1 calc R U . . .
C13 C -0.2603(8) -0.1394(7) -0.5034(8) 0.072(3) Uani 1 1 d . . . . .
H13 H -0.263175 -0.081511 -0.500729 0.086 Uiso 1 1 calc R U . . .
C14 C -0.1704(8) -0.1368(7) -0.4911(11) 0.087(4) Uani 1 1 d . . . . .
H14 H -0.113753 -0.077247 -0.479171 0.105 Uiso 1 1 calc R U . . .
C15 C -0.1655(7) -0.2224(7) -0.4966(9) 0.073(3) Uani 1 1 d . . . . .
H15 H -0.105419 -0.220162 -0.489585 0.088 Uiso 1 1 calc R U . . .
C16 C -0.2624(6) -0.4412(6) -0.6372(6) 0.0536(18) Uani 1 1 d . . . . .
C17 C -0.2056(8) -0.3644(8) -0.6923(7) 0.065(2) Uani 1 1 d . . . . .
H17 H -0.156454 -0.304120 -0.671681 0.078 Uiso 1 1 calc R U . . .
C18 C -0.2221(11) -0.3776(11) -0.7780(8) 0.085(3) Uani 1 1 d . . . . .
H18 H -0.183563 -0.325802 -0.814131 0.101 Uiso 1 1 calc R U . . .
C19 C -0.2946(14) -0.4659(12) -0.8101(8) 0.097(4) Uani 1 1 d . . . . .
H19 H -0.305954 -0.474347 -0.867372 0.117 Uiso 1 1 calc R U . . .
C20 C -0.3503(14) -0.5423(13) -0.7548(9) 0.105(5) Uani 1 1 d . . . . .
H20 H -0.399774 -0.602546 -0.775229 0.125 Uiso 1 1 calc R U . . .
C21 C -0.3335(9) -0.5301(8) -0.6706(7) 0.073(3) Uani 1 1 d . . . . .
H21 H -0.370720 -0.582860 -0.634997 0.087 Uiso 1 1 calc R U . . .
F2 F -0.5902(10) -0.3386(14) -0.5354(15) 0.212(8) Uani 1 1 d . . . A 1
B2 B -0.666667 -0.333333 -0.5140(12) 0.058(4) Uani 1 3 d S T P . .
F3 F -0.666667 -0.333333 -0.4316(14) 0.28(2) Uani 1 3 d S T P A .
Cu1A Cu -0.333333 -0.666667 -0.47612(12) 0.0452(4) Uani 1 3 d S T P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 S1 Cu1A 106.92(10) . . ?
C1 P1 S1 113.7(3) . . ?
C10 P1 S1 111.3(3) . . ?
C10 P1 C1 108.7(3) . . ?
C16 P1 S1 111.3(3) . . ?
C16 P1 C1 110.4(4) . . ?
C16 P1 C10 100.7(4) . . ?
C7 Si1 C2 106.0(6) . . ?
C7 Si1 C8 103.7(7) . . ?
C8 Si1 C2 120.7(6) . . ?
C9 Si1 C2 105.9(6) . . ?
C9 Si1 C7 108.3(8) . . ?
C9 Si1 C8 111.6(8) . . ?
C2 C1 P1 122.1(6) . . ?
C6 C1 P1 116.6(6) . . ?
C6 C1 C2 121.1(7) . . ?
C1 C2 Si1 133.0(6) . . ?
C1 C2 C3 115.6(7) . . ?
C3 C2 Si1 111.3(6) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.9(9) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(9) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.3(8) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 119.3(6) . . ?
C11 C10 C15 119.1(7) . . ?
C15 C10 P1 121.5(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(8) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(8) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(8) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(9) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 119.9(8) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 P1 121.5(7) . . ?
C21 C16 P1 120.6(7) . . ?
C21 C16 C17 117.9(9) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(11) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(12) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.3(12) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(14) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.6(12) . . ?
C20 C21 H21 119.2 . . ?
F2 B2 F2 113.2(12) 2_455 3_445 ?
F2 B2 F2 113.2(12) 2_455 . ?
F2 B2 F2 113.2(12) 3_445 . ?
F2 B2 F3 105.4(14) . . ?
F2 B2 F3 105.4(14) 2_455 . ?
F2 B2 F3 105.4(14) 3_445 . ?
S1 Cu1A S1 119.42(2) 3_545 2_445 ?
S1 Cu1A S1 119.42(2) 2_445 . ?
S1 Cu1A S1 119.42(2) 3_545 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 1.990(2) . ?
S1 Cu1A 2.2538(17) . ?
P1 C1 1.826(7) . ?
P1 C10 1.808(7) . ?
P1 C16 1.797(9) . ?
Si1 C2 1.928(9) . ?
Si1 C7 1.868(13) . ?
Si1 C8 1.874(12) . ?
Si1 C9 1.840(15) . ?
C1 C2 1.403(11) . ?
C1 C6 1.393(11) . ?
C2 C3 1.405(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.345(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(12) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.389(10) . ?
C10 C15 1.395(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(13) . ?
C16 C21 1.382(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.38(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.39(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(18) . ?
C21 H21 0.9300 . ?
F2 B2 1.286(13) . ?
B2 F3 1.32(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 P1 C1 C2 -51.9(6) . . . . ?
S1 P1 C1 C6 122.9(5) . . . . ?
S1 P1 C10 C11 -46.5(8) . . . . ?
S1 P1 C10 C15 136.6(8) . . . . ?
S1 P1 C16 C17 167.2(7) . . . . ?
S1 P1 C16 C21 -10.8(9) . . . . ?
P1 C1 C2 Si1 -0.5(10) . . . . ?
P1 C1 C2 C3 175.9(6) . . . . ?
P1 C1 C6 C5 -175.7(6) . . . . ?
P1 C10 C11 C12 -175.1(8) . . . . ?
P1 C10 C15 C14 176.8(11) . . . . ?
P1 C16 C17 C18 -177.0(8) . . . . ?
P1 C16 C21 C20 176.1(11) . . . . ?
Si1 C2 C3 C4 175.6(7) . . . . ?
C1 P1 C10 C11 -172.4(7) . . . . ?
C1 P1 C10 C15 10.7(10) . . . . ?
C1 P1 C16 C17 -65.5(8) . . . . ?
C1 P1 C16 C21 116.5(8) . . . . ?
C1 C2 C3 C4 -1.6(13) . . . . ?
C2 C1 C6 C5 -0.9(11) . . . . ?
C2 C3 C4 C5 1.4(14) . . . . ?
C3 C4 C5 C6 -0.9(14) . . . . ?
C4 C5 C6 C1 0.6(13) . . . . ?
C6 C1 C2 Si1 -175.1(6) . . . . ?
C6 C1 C2 C3 1.3(11) . . . . ?
C10 P1 C1 C2 72.6(7) . . . . ?
C10 P1 C1 C6 -112.6(6) . . . . ?
C10 P1 C16 C17 49.2(8) . . . . ?
C10 P1 C16 C21 -128.8(8) . . . . ?
C10 C11 C12 C13 -2.0(16) . . . . ?
C11 C10 C15 C14 -0.2(18) . . . . ?
C11 C12 C13 C14 0.4(18) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C10 -1(2) . . . . ?
C15 C10 C11 C12 1.8(15) . . . . ?
C16 P1 C1 C2 -177.8(6) . . . . ?
C16 P1 C1 C6 -3.0(7) . . . . ?
C16 P1 C10 C11 71.6(8) . . . . ?
C16 P1 C10 C15 -105.4(9) . . . . ?
C16 C17 C18 C19 0.2(18) . . . . ?
C17 C16 C21 C20 -2.0(17) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C16 2(2) . . . . ?
C21 C16 C17 C18 1.1(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.266 157.0 41.6 '3 H2O'
2 0.000 0.000 0.766 157.0 41.7 '3 H2O'
3 0.059 0.481 0.324 18.6 1.1 ?
4 -0.059 0.422 0.824 18.6 1.0 ?
5 0.422 0.941 0.324 18.6 1.1 ?
6 0.481 0.059 0.824 18.6 1.0 ?
7 0.519 0.578 0.324 18.6 1.1 ?
8 0.578 0.519 0.824 18.6 1.0 ?
