#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:42:42 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134154.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_7134154
loop_
_publ_author_name
'Hu, Yiming'
'Wang, Fiona Yihan'
'Xie, Yi'
'Coleman, Benjamin D.'
'Stern, Charlotte L.'
'Mirkin, Chad A.'
_publ_section_title
;
 Manipulating metal-ligand binding in allosteric coordination complexes
 through ring strain.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1906
_journal_page_last               1909
_journal_paper_doi               10.1039/d4cc06135g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C29 H31 Cl N4 P Pt S, B F4'
_chemical_formula_sum            'C29 H31 B Cl F4 N4 P Pt S'
_chemical_formula_weight         815.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2025-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                95.5090(10)
_cell_angle_beta                 100.6030(10)
_cell_angle_gamma                112.4480(10)
_cell_formula_units_Z            2
_cell_length_a                   9.19990(10)
_cell_length_b                   10.8797(2)
_cell_length_c                   20.6779(3)
_cell_measurement_reflns_used    41955
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      34.0830
_cell_measurement_theta_min      2.4520
_cell_volume                     1848.45(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  18.00   0.50    8.00    --  -12.68 -95.00 150.00   96
  2  ω    -44.00  31.00   0.50    8.00    --  -12.68  95.00 -99.00  150
  3  ω    -31.00  45.00   0.50    8.00    --   13.93 -95.00 150.00  152
  4  ω    -67.00 -19.00   0.50    8.00    --  -12.68 137.00-166.23   96
  5  ω    -88.00   0.00   0.50    8.00    --  -12.68 -19.00 -30.00  176
  6  ω    -35.00  60.00   0.50    8.00    --  -12.68  77.00 -30.00  190
  7  ω    -85.00  10.00   0.50    8.00    --  -12.68 -77.00  60.00  190
  8  ω    -86.00   0.00   0.50    8.00    --  -12.68 -37.00 -90.00  172
  9  ω    -66.00 -18.00   0.50    8.00    --  -12.68 135.00 165.90   96
 10  ω    -66.00 -18.00   0.50    8.00    --  -12.68 135.00 119.67   96
 11  ω    -24.00  21.00   0.50    8.00    --  -12.68 -99.00  90.00   90
 12  ω    -67.00 -19.00   0.50    8.00    --  -12.68 137.00  27.72   96
 13  ω    -58.00  37.00   0.50    8.00    --   13.93 -77.00  60.00  190
 14  ω     -1.00  86.00   0.50    8.00    --   13.93  57.00-120.00  174
 15  ω    -60.00   5.00   0.50    8.00    --   13.93 -19.00 120.00  130
 16  ω      2.00  87.00   0.50    8.00    --   13.93  37.00  90.00  170
 17  ω    -60.00   5.00   0.50    8.00    --   13.93 -19.00  60.00  130
 18  ω    -16.00  30.00   0.50    8.00    --   13.93  95.00 -99.00   92
 19  ω    -67.00 -19.00   0.50    8.00    --  -12.68 137.00 -76.23   96
 20  ω    -66.00 -18.00   0.50    8.00    --  -12.68 135.00  90.47   96
 21  ω    -69.00 -21.00   0.50    8.00    --  -12.68 140.00-100.23   96
 22  ω    -48.00 -14.00   0.50    8.00    --  -12.68 104.00  21.99   68
 23  ω    -66.00 -18.00   0.50    8.00    --  -12.68 135.00 149.46   96
 24  ω    -71.00 -22.00   0.50    8.00    --  -12.68 143.00 -30.19   98
 25  ω    -70.00 -22.00   0.50    8.00    --  -12.68 142.00 -56.92   96
 26  ω     23.00  75.00   0.50    8.00    --   13.93-146.00 -25.51  104
 27  ω     23.00  75.00   0.50    8.00    --   13.93-146.00 172.84  104
 28  ω    -60.00   5.00   0.50    8.00    --   13.93 -19.00 -60.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0557692000
_diffrn_orient_matrix_UB_12      -0.0408285000
_diffrn_orient_matrix_UB_13      -0.0300909000
_diffrn_orient_matrix_UB_21      0.0101616000
_diffrn_orient_matrix_UB_22      0.0587448000
_diffrn_orient_matrix_UB_23      -0.0141455000
_diffrn_orient_matrix_UB_31      0.0645776000
_diffrn_orient_matrix_UB_32      -0.0055167000
_diffrn_orient_matrix_UB_33      -0.0124312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            115173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.956
_diffrn_reflns_theta_min         2.433
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.010
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.022
_refine_diff_density_max         2.482
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         13578
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+9.9957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10608
_reflns_number_total             13578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06135g2.cif
_cod_data_source_block           cx3175_auto
_cod_depositor_comments
'Adding full bibliography for 7134148--7134154.cif.'
_cod_database_code               7134154
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C29H33ClN4PPtSBF4
_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   0.917
_shelx_estimated_absorpt_t_min   0.455
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F006-B01A \\sim F0-B01B
 with sigma of 0.02
 C15-C29 \\sim C15-C29A
 with sigma of 0.02
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 F008-B01A \\sim F1-B01B
 with sigma of 0.02
 F00B-B01A \\sim F00C-B01B
 with sigma of 0.02
 C29-C19 \\sim C29A-C19A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 F00P-B01A \\sim F00Q-B01B
 with sigma of 0.02
 F006-F008 \\sim F0-F1
 with sigma of 0.04
 C19-C18 \\sim C19A-C18A
 with sigma of 0.02
 F006-F00B \\sim F0-F00C
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 F006-F00P \\sim F0-F00Q
 with sigma of 0.04
 C15-C19 \\sim C15-C19A
 with sigma of 0.04
 F008-F00B \\sim F1-F00C
 with sigma of 0.04
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
 F008-F00P \\sim F1-F00Q
 with sigma of 0.04
 C29-C18 \\sim C29A-C18A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 F00B-F00P \\sim F00C-F00Q
 with sigma of 0.04
 C19-C17 \\sim C19A-C17A
 with sigma of 0.04
 C9-C14 \\sim C9-C14A
 with sigma of 0.02
 C9-C10 \\sim C9-C10A
 with sigma of 0.02
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C9-C13 \\sim C9-C13A
 with sigma of 0.04
 C9-C11 \\sim C9-C11A
 with sigma of 0.04
 C14-C12 \\sim C14A-C12A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C13-C11 \\sim C13A-C11A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 F006, F008, F00B, F00P, B01A, F0, F1, F00C, F00Q, B01B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29A, C16A, C19A, C17A, C18A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, C10, C13, C12, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C10A, C13A, C12A, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C16, C19, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(B01B)=Sof(F0)=Sof(F1)=Sof(F00C)=Sof(F00Q)=1-FVAR(1)
 Sof(F006)=Sof(F008)=Sof(F00B)=Sof(F00P)=Sof(B01A)=FVAR(1)
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=1-FVAR(2)
 Sof(C14)=Sof(H14)=Sof(C10)=Sof(H10)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=
 Sof(C11)=Sof(H11)=FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=Sof(C29A)=Sof(H29A)=1-FVAR(3)
 Sof(C29)=Sof(H29)=Sof(C16)=Sof(H16)=Sof(C19)=Sof(H19)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(H18)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C29(H29), C22(H22), C14(H14), C27(H27), C16(H16), C2(H2), C26(H26),
 C3(H3), C10(H10), C19(H19), C17(H17), C13(H13), C6(H6), C12(H12), C4(H4),
 C18(H18), C11(H11), C5(H5), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A),
 C14A(H14A), C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C29A(H29A)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C28(H28A,H28B,H28C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.804
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Pt01 Pt 0.32267(3) 0.39522(2) 0.23513(2) 0.03344(6) Uani 1 1 d . . . . .
P002 P 0.43472(14) 0.58301(11) 0.31920(6) 0.0275(2) Uani 1 1 d . . . . .
S003 S 0.95152(17) 0.64401(15) 0.35119(7) 0.0432(3) Uani 1 1 d . . . . .
Cl Cl 0.4152(2) 0.28479(13) 0.31445(7) 0.0509(4) Uani 1 1 d . . . . .
F006 F 0.8785(18) 0.7318(13) 0.0713(10) 0.046(3) Uani 0.593(8) 1 d D . P A 1
N007 N 0.2881(5) 0.4683(4) 0.10284(19) 0.0310(8) Uani 1 1 d . . . . .
F008 F 0.779(3) 0.7042(19) 0.1676(5) 0.085(5) Uani 0.593(8) 1 d D . P A 1
N009 N 0.1558(5) 0.5498(4) 0.1563(2) 0.0337(8) Uani 1 1 d . . . . .
N00A N 0.2857(5) 0.2509(4) 0.1006(2) 0.0389(9) Uani 1 1 d . . . . .
F00B F 0.6136(16) 0.6682(15) 0.0701(9) 0.073(4) Uani 0.593(8) 1 d D . P A 1
C21 C 0.2483(5) 0.4817(4) 0.1624(2) 0.0274(8) Uani 1 1 d . . . . .
C8 C 0.6464(6) 0.6195(5) 0.3583(2) 0.0354(10) Uani 1 1 d . . . . .
H8A H 0.698167 0.712441 0.384908 0.042 Uiso 1 1 calc R U . . .
H8B H 0.648070 0.556406 0.389574 0.042 Uiso 1 1 calc R U . . .
N00E N 0.1625(7) 0.1000(4) 0.1535(2) 0.0490(12) Uani 1 1 d . . . . .
C25 C 0.2478(7) 0.2328(5) 0.1595(3) 0.0385(11) Uani 1 1 d . . . . .
C20 C 0.0757(7) 0.5816(6) 0.2061(3) 0.0433(12) Uani 1 1 d . . . . .
H20A H 0.096118 0.540619 0.245010 0.065 Uiso 1 1 calc R U . . .
H20B H -0.041167 0.545680 0.186611 0.065 Uiso 1 1 calc R U . . .
H20C H 0.118383 0.679967 0.219971 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2198(6) 0.5311(5) 0.0593(3) 0.0378(10) Uani 1 1 d . . . . .
H23 H 0.228735 0.536479 0.014539 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3412(7) 0.5604(6) 0.3894(3) 0.0382(11) Uani 1 1 d D . . . .
C15 C 0.4468(5) 0.7431(4) 0.2961(2) 0.0303(9) Uani 1 1 d D . . . .
C29 C 0.509(3) 0.7798(17) 0.2410(9) 0.036(5) Uani 0.55(4) 1 d D . P B 1
H29 H 0.526585 0.716896 0.211629 0.043 Uiso 0.55(4) 1 calc R U P B 1
C1 C 1.0296(7) 0.8176(5) 0.3882(3) 0.0400(11) Uani 1 1 d . . . . .
C22 C 0.1383(6) 0.5831(5) 0.0930(3) 0.0394(11) Uani 1 1 d . . . . .
H22 H 0.079466 0.633445 0.076500 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7452(7) 0.6078(6) 0.3092(3) 0.0420(12) Uani 1 1 d . . . . .
H7A H 0.745579 0.671729 0.278181 0.050 Uiso 1 1 calc R U . . .
H7B H 0.694336 0.515115 0.282447 0.050 Uiso 1 1 calc R U . . .
F00P F 0.7436(7) 0.5330(5) 0.0973(3) 0.0523(17) Uani 0.593(8) 1 d D . P A 1
C24 C 0.3725(6) 0.3861(5) 0.0875(3) 0.0372(10) Uani 1 1 d . . . . .
H24A H 0.484725 0.426421 0.115549 0.045 Uiso 1 1 calc R U . . .
H24B H 0.377273 0.380768 0.039892 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1886(16) 0.4517(16) 0.3768(8) 0.036(3) Uani 0.60(4) 1 d D . P C 1
H14 H 0.138790 0.400756 0.332708 0.043 Uiso 0.60(4) 1 calc R U P C 1
C27 C 0.2225(8) 0.1286(5) 0.0563(3) 0.0484(13) Uani 1 1 d . . . . .
H27 H 0.231957 0.114579 0.011514 0.058 Uiso 1 1 calc R U . . .
C16 C 0.415(2) 0.8327(12) 0.3390(7) 0.026(3) Uani 0.55(4) 1 d D . P B 1
H16 H 0.378799 0.807350 0.377902 0.031 Uiso 0.55(4) 1 calc R U P B 1
C2 C 0.9926(9) 0.9105(7) 0.3544(4) 0.0593(16) Uani 1 1 d . . . . .
H2 H 0.920274 0.880485 0.311372 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1457(8) 0.0349(5) 0.0897(3) 0.0553(16) Uani 1 1 d . . . . .
H26 H 0.089605 -0.059530 0.072901 0.066 Uiso 1 1 calc R U . . .
C28 C 0.0847(10) 0.0316(6) 0.2035(3) 0.070(2) Uani 1 1 d . . . . .
H28A H 0.136926 0.089067 0.247804 0.105 Uiso 1 1 calc R U . . .
H28B H 0.095611 -0.054540 0.203754 0.105 Uiso 1 1 calc R U . . .
H28C H -0.030360 0.014492 0.192318 0.105 Uiso 1 1 calc R U . . .
C3 C 1.0600(11) 1.0450(8) 0.3828(4) 0.076(2) Uani 1 1 d . . . . .
H3 H 1.033693 1.108027 0.359803 0.092 Uiso 1 1 calc R U . . .
C10 C 0.414(2) 0.632(2) 0.4552(6) 0.051(4) Uani 0.60(4) 1 d D . P C 1
H10 H 0.518816 0.704216 0.465818 0.061 Uiso 0.60(4) 1 calc R U P C 1
C19 C 0.546(3) 0.9116(16) 0.2304(10) 0.044(4) Uani 0.55(4) 1 d D . P B 1
H19 H 0.598665 0.942412 0.196069 0.053 Uiso 0.55(4) 1 calc R U P B 1
C17 C 0.436(3) 0.9580(12) 0.3236(10) 0.043(3) Uani 0.55(4) 1 d D . P B 1
H17 H 0.404694 1.016495 0.349242 0.052 Uiso 0.55(4) 1 calc R U P B 1
C13 C 0.109(2) 0.4174(15) 0.4282(10) 0.043(3) Uani 0.60(4) 1 d D . P C 1
H13 H 0.004660 0.344999 0.419035 0.052 Uiso 0.60(4) 1 calc R U P C 1
C6 C 1.1341(9) 0.8608(8) 0.4494(4) 0.0680(19) Uani 1 1 d . . . . .
H6 H 1.160916 0.797884 0.472357 0.082 Uiso 1 1 calc R U . . .
C12 C 0.183(2) 0.490(2) 0.4918(8) 0.047(4) Uani 0.60(4) 1 d D . P C 1
H12 H 0.130039 0.466424 0.527113 0.057 Uiso 0.60(4) 1 calc R U P C 1
C4 C 1.1650(10) 1.0876(9) 0.4444(5) 0.083(2) Uani 1 1 d . . . . .
H4 H 1.212073 1.181281 0.463252 0.100 Uiso 1 1 calc R U . . .
C18 C 0.505(3) 0.9988(15) 0.2700(11) 0.049(4) Uani 0.55(4) 1 d D . P B 1
H18 H 0.523607 1.086580 0.260556 0.059 Uiso 0.55(4) 1 calc R U P B 1
C11 C 0.330(2) 0.594(3) 0.5047(5) 0.054(4) Uani 0.60(4) 1 d D . P C 1
H11 H 0.378687 0.642507 0.549252 0.065 Uiso 0.60(4) 1 calc R U P C 1
C5 C 1.2046(11) 1.0020(9) 0.4796(5) 0.094(3) Uani 1 1 d . . . . .
H5 H 1.276450 1.033758 0.522753 0.113 Uiso 1 1 calc R U . . .
B01A B 0.7610(14) 0.6667(10) 0.1019(5) 0.039(2) Uani 0.593(8) 1 d D . P A 1
B01B B 0.7495(19) 0.7235(13) 0.1014(7) 0.040(3) Uani 0.407(8) 1 d D . P A 2
F0 F 0.607(2) 0.634(2) 0.0631(14) 0.086(7) Uani 0.407(8) 1 d D . P A 2
F1 F 0.798(3) 0.730(2) 0.1685(6) 0.047(4) Uani 0.407(8) 1 d D . P A 2
F00C F 0.880(3) 0.728(3) 0.0752(16) 0.063(7) Uani 0.407(8) 1 d D . P A 2
F00Q F 0.7445(12) 0.8516(9) 0.0995(5) 0.058(3) Uani 0.407(8) 1 d D . P A 2
C10A C 0.429(3) 0.666(3) 0.4462(9) 0.057(7) Uani 0.40(4) 1 d D . P C 2
H10A H 0.522959 0.740415 0.443594 0.068 Uiso 0.40(4) 1 calc R U P C 2
C11A C 0.377(3) 0.660(3) 0.5059(8) 0.053(5) Uani 0.40(4) 1 d D . P C 2
H11A H 0.435418 0.730679 0.543695 0.064 Uiso 0.40(4) 1 calc R U P C 2
C12A C 0.243(4) 0.554(4) 0.5093(12) 0.049(5) Uani 0.40(4) 1 d D . P C 2
H12A H 0.207762 0.550030 0.549776 0.059 Uiso 0.40(4) 1 calc R U P C 2
C13A C 0.157(3) 0.452(3) 0.4555(16) 0.052(5) Uani 0.40(4) 1 d D . P C 2
H13A H 0.062951 0.378157 0.459439 0.063 Uiso 0.40(4) 1 calc R U P C 2
C14A C 0.203(3) 0.454(3) 0.3952(15) 0.054(7) Uani 0.40(4) 1 d D . P C 2
H14A H 0.139831 0.382548 0.358059 0.064 Uiso 0.40(4) 1 calc R U P C 2
C16A C 0.378(3) 0.8250(15) 0.3229(12) 0.036(4) Uani 0.45(4) 1 d D . P B 2
H16A H 0.329304 0.801248 0.359194 0.043 Uiso 0.45(4) 1 calc R U P B 2
C17A C 0.379(3) 0.9399(17) 0.2984(14) 0.050(4) Uani 0.45(4) 1 d D . P B 2
H17A H 0.342643 0.998515 0.321332 0.059 Uiso 0.45(4) 1 calc R U P B 2
C18A C 0.431(3) 0.9698(16) 0.2407(15) 0.050(5) Uani 0.45(4) 1 d D . P B 2
H18A H 0.427979 1.045987 0.222653 0.060 Uiso 0.45(4) 1 calc R U P B 2
C19A C 0.489(3) 0.8849(16) 0.2103(11) 0.043(4) Uani 0.45(4) 1 d D . P B 2
H19A H 0.520498 0.899966 0.169439 0.051 Uiso 0.45(4) 1 calc R U P B 2
C29A C 0.502(4) 0.7776(19) 0.2391(10) 0.048(7) Uani 0.45(4) 1 d D . P B 2
H29A H 0.551024 0.725882 0.219144 0.058 Uiso 0.45(4) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0546
0 -1 0 0.0546
0 0 1 0.0108
0 0 -1 0.0108
-1 0 1 0.0926
1 0 -1 0.0926
1 -1 -1 0.0869
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
P002 Pt01 Cl 85.99(4) . . ?
C21 Pt01 P002 97.36(12) . . ?
C21 Pt01 Cl 175.75(13) . . ?
C21 Pt01 C25 83.77(18) . . ?
C25 Pt01 P002 173.89(16) . . ?
C25 Pt01 Cl 92.63(14) . . ?
C8 P002 Pt01 111.47(16) . . ?
C9 P002 Pt01 113.43(19) . . ?
C9 P002 C8 102.4(2) . . ?
C9 P002 C15 107.6(2) . . ?
C15 P002 Pt01 117.39(16) . . ?
C15 P002 C8 103.0(2) . . ?
C1 S003 C7 103.1(3) . . ?
C21 N007 C23 109.7(4) . . ?
C21 N007 C24 122.9(4) . . ?
C23 N007 C24 126.9(4) . . ?
C21 N009 C20 126.6(4) . . ?
C21 N009 C22 109.9(4) . . ?
C22 N009 C20 123.5(4) . . ?
C25 N00A C24 121.3(4) . . ?
C25 N00A C27 110.9(4) . . ?
C27 N00A C24 127.7(5) . . ?
N007 C21 Pt01 119.3(3) . . ?
N009 C21 Pt01 134.0(3) . . ?
N009 C21 N007 106.6(4) . . ?
P002 C8 H8A 108.7 . . ?
P002 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 P002 114.1(3) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C25 N00E C26 109.8(5) . . ?
C25 N00E C28 126.2(5) . . ?
C26 N00E C28 123.8(5) . . ?
N00A C25 Pt01 120.1(3) . . ?
N00E C25 Pt01 134.1(4) . . ?
N00E C25 N00A 105.9(4) . . ?
N009 C20 H20A 109.5 . . ?
N009 C20 H20B 109.5 . . ?
N009 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N007 C23 H23 126.8 . . ?
C22 C23 N007 106.4(4) . . ?
C22 C23 H23 126.8 . . ?
C14 C9 P002 115.4(7) . . ?
C10 C9 P002 125.7(8) . . ?
C10 C9 C14 118.5(9) . . ?
C10A C9 P002 113.3(10) . . ?
C14A C9 P002 128.8(13) . . ?
C14A C9 C10A 117.8(13) . . ?
C29 C15 P002 118.0(6) . . ?
C29 C15 C16 122.2(8) . . ?
C16 C15 P002 119.2(6) . . ?
C16A C15 P002 125.5(8) . . ?
C29A C15 P002 118.3(7) . . ?
C29A C15 C16A 115.2(12) . . ?
C15 C29 H29 121.0 . . ?
C19 C29 C15 118.0(11) . . ?
C19 C29 H29 121.0 . . ?
C2 C1 S003 121.5(5) . . ?
C6 C1 S003 118.7(5) . . ?
C6 C1 C2 119.7(6) . . ?
N009 C22 H22 126.3 . . ?
C23 C22 N009 107.4(4) . . ?
C23 C22 H22 126.3 . . ?
S003 C7 H7A 109.3 . . ?
S003 C7 H7B 109.3 . . ?
C8 C7 S003 111.7(4) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N007 C24 N00A 108.4(4) . . ?
N007 C24 H24A 110.0 . . ?
N007 C24 H24B 110.0 . . ?
N00A C24 H24A 110.0 . . ?
N00A C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 120.9(11) . . ?
C13 C14 H14 119.5 . . ?
N00A C27 H27 127.1 . . ?
C26 C27 N00A 105.8(5) . . ?
C26 C27 H27 127.1 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(9) . . ?
C17 C16 H16 120.6 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
N00E C26 H26 126.1 . . ?
C27 C26 N00E 107.7(5) . . ?
C27 C26 H26 126.1 . . ?
N00E C28 H28A 109.5 . . ?
N00E C28 H28B 109.5 . . ?
N00E C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(12) . . ?
C11 C10 H10 120.8 . . ?
C29 C19 H19 119.8 . . ?
C29 C19 C18 120.3(10) . . ?
C18 C19 H19 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(9) . . ?
C18 C17 H17 120.1 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.2(11) . . ?
C12 C13 H13 120.4 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(9) . . ?
C11 C12 H12 119.8 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(8) . . ?
C5 C4 H4 118.7 . . ?
C19 C18 C17 120.6(9) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.6(11) . . ?
C12 C11 H11 118.7 . . ?
C6 C5 H5 121.1 . . ?
C4 C5 C6 117.7(8) . . ?
C4 C5 H5 121.1 . . ?
F006 B01A F00B 110.5(12) . . ?
F006 B01A F00P 107.9(10) . . ?
F008 B01A F006 120.7(14) . . ?
F008 B01A F00B 105.9(16) . . ?
F008 B01A F00P 102.2(11) . . ?
F00P B01A F00B 108.9(10) . . ?
F0 B01B F1 123.7(18) . . ?
F0 B01B F00C 112.8(16) . . ?
F0 B01B F00Q 105.4(16) . . ?
F1 B01B F00C 106(2) . . ?
F1 B01B F00Q 101.6(14) . . ?
F00C B01B F00Q 105.7(15) . . ?
C9 C10A H10A 119.7 . . ?
C11A C10A C9 120.5(16) . . ?
C11A C10A H10A 119.7 . . ?
C10A C11A H11A 120.3 . . ?
C12A C11A C10A 119.4(17) . . ?
C12A C11A H11A 120.3 . . ?
C11A C12A H12A 119.4 . . ?
C11A C12A C13A 121.2(14) . . ?
C13A C12A H12A 119.4 . . ?
C12A C13A H13A 119.3 . . ?
C12A C13A C14A 121.4(16) . . ?
C14A C13A H13A 119.3 . . ?
C9 C14A H14A 120.2 . . ?
C13A C14A C9 119.6(17) . . ?
C13A C14A H14A 120.2 . . ?
C15 C16A H16A 118.8 . . ?
C17A C16A C15 122.4(13) . . ?
C17A C16A H16A 118.8 . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A C16A 120.7(13) . . ?
C18A C17A H17A 119.7 . . ?
C17A C18A H18A 121.1 . . ?
C19A C18A C17A 117.9(12) . . ?
C19A C18A H18A 121.1 . . ?
C18A C19A H19A 119.7 . . ?
C18A C19A C29A 120.7(14) . . ?
C29A C19A H19A 119.7 . . ?
C15 C29A H29A 118.7 . . ?
C19A C29A C15 122.7(15) . . ?
C19A C29A H29A 118.7 . . ?
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
Pt01 P002 2.3042(11) . ?
Pt01 Cl 2.3459(13) . ?
Pt01 C21 2.000(5) . ?
Pt01 C25 2.045(5) . ?
P002 C8 1.836(5) . ?
P002 C9 1.810(5) . ?
P002 C15 1.818(4) . ?
S003 C1 1.776(6) . ?
S003 C7 1.808(6) . ?
F006 B01A 1.350(18) . ?
N007 C21 1.359(6) . ?
N007 C23 1.382(6) . ?
N007 C24 1.439(6) . ?
F008 B01A 1.341(13) . ?
N009 C21 1.322(6) . ?
N009 C20 1.458(7) . ?
N009 C22 1.390(6) . ?
N00A C25 1.339(7) . ?
N00A C24 1.461(6) . ?
N00A C27 1.388(6) . ?
F00B B01A 1.401(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.508(7) . ?
N00E C25 1.336(6) . ?
N00E C26 1.387(7) . ?
N00E C28 1.466(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.345(8) . ?
C9 C14 1.406(11) . ?
C9 C10 1.403(11) . ?
C9 C10A 1.425(16) . ?
C9 C14A 1.393(16) . ?
C15 C29 1.392(10) . ?
C15 C16 1.406(10) . ?
C15 C16A 1.403(13) . ?
C15 C29A 1.396(14) . ?
C29 H29 0.9500 . ?
C29 C19 1.392(12) . ?
C1 C2 1.391(8) . ?
C1 C6 1.356(9) . ?
C22 H22 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
F00P B01A 1.393(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.401(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.335(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(10) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.364(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.396(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.369(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.441(12) . ?
C12 H12 0.9500 . ?
C12 C11 1.354(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.350(12) . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
B01B F0 1.34(2) . ?
B01B F1 1.364(15) . ?
B01B F00C 1.39(2) . ?
B01B F00Q 1.416(14) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.402(16) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.35(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.37(2) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.389(17) . ?
C14A H14A 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.391(13) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.391(15) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.384(14) . ?
C19A H19A 0.9500 . ?
C19A C29A 1.396(14) . ?
C29A H29A 0.9500 . ?
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
Pt01 P002 C8 C7 43.4(4) . . . . ?
Pt01 P002 C9 C14 -17.3(10) . . . . ?
Pt01 P002 C9 C10 155.6(12) . . . . ?
Pt01 P002 C9 C10A 169.0(15) . . . . ?
Pt01 P002 C9 C14A -8.4(19) . . . . ?
Pt01 P002 C15 C29 -48.1(12) . . . . ?
Pt01 P002 C15 C16 140.6(9) . . . . ?
Pt01 P002 C15 C16A 122.4(14) . . . . ?
Pt01 P002 C15 C29A -45.2(16) . . . . ?
P002 C8 C7 S003 -179.6(3) . . . . ?
P002 C9 C14 C13 175.3(12) . . . . ?
P002 C9 C10 C11 -174.4(11) . . . . ?
P002 C9 C10A C11A -176.9(19) . . . . ?
P002 C9 C14A C13A 176.0(16) . . . . ?
P002 C15 C29 C19 -168.7(16) . . . . ?
P002 C15 C16 C17 175.1(10) . . . . ?
P002 C15 C16A C17A -173.7(12) . . . . ?
P002 C15 C29A C19A 168(2) . . . . ?
S003 C1 C2 C3 -177.1(6) . . . . ?
S003 C1 C6 C5 177.5(7) . . . . ?
N007 C23 C22 N009 -0.9(6) . . . . ?
N00A C27 C26 N00E 0.0(7) . . . . ?
C21 N007 C23 C22 0.1(5) . . . . ?
C21 N007 C24 N00A 52.5(6) . . . . ?
C21 N009 C22 C23 1.3(6) . . . . ?
C8 P002 C9 C14 -137.6(10) . . . . ?
C8 P002 C9 C10 35.4(13) . . . . ?
C8 P002 C9 C10A 48.8(15) . . . . ?
C8 P002 C9 C14A -128.6(19) . . . . ?
C8 P002 C15 C29 74.7(12) . . . . ?
C8 P002 C15 C16 -96.6(9) . . . . ?
C8 P002 C15 C16A -114.7(14) . . . . ?
C8 P002 C15 C29A 77.7(16) . . . . ?
C25 N00A C24 N007 -52.3(6) . . . . ?
C25 N00A C27 C26 -0.4(7) . . . . ?
C25 N00E C26 C27 0.4(8) . . . . ?
C20 N009 C21 Pt01 -0.4(7) . . . . ?
C20 N009 C21 N007 176.1(4) . . . . ?
C20 N009 C22 C23 -176.1(5) . . . . ?
C23 N007 C21 Pt01 177.8(3) . . . . ?
C23 N007 C21 N009 0.7(5) . . . . ?
C23 N007 C24 N00A -119.5(5) . . . . ?
C9 P002 C8 C7 165.0(4) . . . . ?
C9 P002 C15 C29 -177.5(12) . . . . ?
C9 P002 C15 C16 11.2(9) . . . . ?
C9 P002 C15 C16A -6.9(14) . . . . ?
C9 P002 C15 C29A -174.6(16) . . . . ?
C9 C14 C13 C12 -1(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C9 C10A C11A C12A 0(3) . . . . ?
C15 P002 C8 C7 -83.3(4) . . . . ?
C15 P002 C9 C14 114.2(10) . . . . ?
C15 P002 C9 C10 -72.8(13) . . . . ?
C15 P002 C9 C10A -59.4(15) . . . . ?
C15 P002 C9 C14A 123.2(19) . . . . ?
C15 C29 C19 C18 -6(3) . . . . ?
C15 C16 C17 C18 -6.5(19) . . . . ?
C15 C16A C17A C18A 8(3) . . . . ?
C29 C15 C16 C17 4.2(19) . . . . ?
C29 C19 C18 C17 4(2) . . . . ?
C1 S003 C7 C8 -65.4(4) . . . . ?
C1 C2 C3 C4 0.6(13) . . . . ?
C1 C6 C5 C4 -1.2(14) . . . . ?
C22 N009 C21 Pt01 -177.7(3) . . . . ?
C22 N009 C21 N007 -1.3(5) . . . . ?
C7 S003 C1 C2 -40.4(5) . . . . ?
C7 S003 C1 C6 143.1(5) . . . . ?
C24 N007 C21 Pt01 4.6(6) . . . . ?
C24 N007 C21 N009 -172.5(4) . . . . ?
C24 N007 C23 C22 173.0(4) . . . . ?
C24 N00A C25 Pt01 -3.5(7) . . . . ?
C24 N00A C25 N00E 176.7(5) . . . . ?
C24 N00A C27 C26 -176.1(5) . . . . ?
C14 C9 C10 C11 -2(2) . . . . ?
C14 C13 C12 C11 1(2) . . . . ?
C27 N00A C25 Pt01 -179.5(4) . . . . ?
C27 N00A C25 N00E 0.7(7) . . . . ?
C27 N00A C24 N007 123.0(6) . . . . ?
C16 C15 C29 C19 2(2) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C2 C1 C6 C5 0.9(11) . . . . ?
C2 C3 C4 C5 -0.9(15) . . . . ?
C26 N00E C25 Pt01 179.6(5) . . . . ?
C26 N00E C25 N00A -0.7(7) . . . . ?
C28 N00E C25 Pt01 4.6(10) . . . . ?
C28 N00E C25 N00A -175.6(6) . . . . ?
C28 N00E C26 C27 175.6(7) . . . . ?
C3 C4 C5 C6 1.2(16) . . . . ?
C10 C9 C14 C13 2(2) . . . . ?
C13 C12 C11 C10 -1(2) . . . . ?
C6 C1 C2 C3 -0.6(10) . . . . ?
C10A C9 C14A C13A -1(4) . . . . ?
C10A C11A C12A C13A 0(3) . . . . ?
C11A C12A C13A C14A 0(3) . . . . ?
C12A C13A C14A C9 1(4) . . . . ?
C14A C9 C10A C11A 1(3) . . . . ?
C16A C15 C29A C19A -1(3) . . . . ?
C16A C17A C18A C19A -3(2) . . . . ?
C17A C18A C19A C29A -4(3) . . . . ?
C18A C19A C29A C15 5(4) . . . . ?
C29A C15 C16A C17A -6(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 1.0001 0.0003 -0.0408 0.0587 -0.0055
-0.0000 -1.0001 -0.0003 0.0408 -0.0587 0.0055
-0.0011 0.0003 1.0004 -0.0301 -0.0141 -0.0125
0.0011 -0.0003 -1.0004 0.0301 0.0141 0.0125
-1.0006 0.0007 0.9974 0.0258 -0.0242 -0.0770
1.0006 -0.0007 -0.9974 -0.0258 0.0242 0.0770
1.0005 -1.0008 -0.9977 0.0151 -0.0345 0.0825
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 -0.500 0.000 0.023 436.9 101.1 ?
