#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:18:31 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128666.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_7128666
loop_
_publ_author_name
'Burt, Liam K.'
'Hill, Anthony F.'
_publ_section_title
;
 Construction of an iminoketenylidene.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8480
_journal_page_last               8483
_journal_paper_doi               10.1039/d1cc03310g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C63 H61 B N7 O2 P2 Pt W, C H Cl3, F6 P'
_chemical_formula_sum            'C64 H62 B Cl3 F6 N7 O2 P3 Pt W'
_chemical_formula_weight         1664.21
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-25 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.170(3)
_cell_angle_beta                 103.965(3)
_cell_angle_gamma                107.433(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8143(3)
_cell_length_b                   14.7029(4)
_cell_length_c                   22.6429(8)
_cell_measurement_reflns_used    16282
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.1760
_cell_measurement_theta_min      3.6900
_cell_volume                     3507.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  36.00   1.00  165.00    --   18.00  77.00 -60.00   41
  2  ω      3.00  92.00   1.00  165.00    --   18.00  37.00 -60.00   89
  3  ω    -14.00  36.00   1.00  165.00    --   18.00  77.00  30.00   50
  4  ω    -10.00  42.00   1.00  165.00    --   18.00  77.00 150.00   52
  5  ω     40.00  95.00   1.00  165.00    --   18.00 178.00 150.00   55
  6  ω      2.00  29.00   1.00  165.00    --   18.00 -37.00 150.00   27
  7  ω     -1.00  97.00   1.00  165.00    --   18.00  19.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0660242000
_diffrn_orient_matrix_UB_12      0.0200734000
_diffrn_orient_matrix_UB_13      0.0080915000
_diffrn_orient_matrix_UB_21      -0.0042778000
_diffrn_orient_matrix_UB_22      -0.0195720000
_diffrn_orient_matrix_UB_23      -0.0317573000
_diffrn_orient_matrix_UB_31      -0.0036683000
_diffrn_orient_matrix_UB_32      0.0443836000
_diffrn_orient_matrix_UB_33      -0.0070086000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         3.287
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.875
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark purple'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.850
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         19658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+13.4745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15114
_reflns_number_total             19658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03310g2.cif
_cod_data_source_block           lb044_faces
_cod_depositor_comments
'Adding full bibliography for 7128663--7128667.cif.'
_cod_original_cell_volume        3507.58(19)
_cod_database_code               7128666
_publcif_datablock.id            {fccc05d5-6b8a-4fed-8df4-a6b4d146f18d}
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C66H57BCl2F6N7O2PPtW
_chemical_oxdiff_usercomment     'CHCl3/nHex, vap diff over 2 weeks 5 degC'
_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   0.860
_shelx_estimated_absorpt_t_min   0.471
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.51
_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 Ternary CH refined with riding coordinates:
 C86(H86)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C18(H18), C23(H23), C24(H24), C25(H25), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
  C81(H81), C82(H82), C83(H83), C84(H84), C85(H85)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C27(H27A,
 H27B,H27C)
;
_ins_header
;
TITL LB044_faces in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073  11.814328  14.702923  22.642947 100.1703 103.9652 107.4329
ZERR    2.00   0.000316   0.000445   0.000815   0.0029   0.0027   0.0025
LATT  1
SFAC C H B N O F P Cl W Pt
UNIT 132.00 114.00 2.00 14.00 4.00 12.00 2.00 4.00 2.00 2.00
TREF
HKLF 4
END
;
_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 1.084
_oxdiff_exptl_absorpt_empirical_full_min 0.944
_publcif_funding_html
;
;
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
Pt1 Pt 0.55578(2) 0.34795(2) 0.69457(2) 0.01596(5) Uani 1 1 d . . . . .
W1 W 0.41452(2) 0.46883(2) 0.68137(2) 0.01593(5) Uani 1 1 d . . . . .
P1 P 0.56880(12) 0.25439(9) 0.60446(6) 0.0187(2) Uani 1 1 d . . . . .
P2 P 0.66589(12) 0.28629(9) 0.76482(6) 0.0191(3) Uani 1 1 d . . . . .
O1 O 0.5758(4) 0.4825(3) 0.58983(18) 0.0289(9) Uani 1 1 d . . . . .
O2 O 0.2287(4) 0.2561(3) 0.6011(2) 0.0339(9) Uani 1 1 d . . . . .
N1 N 0.5644(5) 0.4946(4) 0.8728(2) 0.0347(11) Uani 1 1 d . . . . .
N2 N 0.2954(4) 0.5216(3) 0.61404(18) 0.0153(8) Uani 1 1 d . . . . .
N3 N 0.2525(4) 0.5939(3) 0.6374(2) 0.0230(9) Uani 1 1 d . . . . .
N4 N 0.5094(4) 0.6300(3) 0.7220(2) 0.0207(9) Uani 1 1 d . . . . .
N5 N 0.4416(4) 0.6904(3) 0.7305(2) 0.0223(9) Uani 1 1 d . . . . .
N6 N 0.2841(4) 0.4863(3) 0.73510(19) 0.0188(8) Uani 1 1 d . . . . .
N7 N 0.2553(4) 0.5710(3) 0.7435(2) 0.0197(8) Uani 1 1 d . . . . .
C1 C 0.5093(4) 0.4354(4) 0.7549(2) 0.0184(9) Uani 1 1 d . . . . .
C2 C 0.5384(5) 0.4678(4) 0.8182(3) 0.0246(11) Uani 1 1 d . . . . .
C3 C 0.5983(5) 0.5523(5) 0.9345(3) 0.0305(12) Uani 1 1 d . . . . .
C4 C 0.5195(5) 0.4699(4) 0.6243(2) 0.0207(10) Uani 1 1 d . . . . .
C5 C 0.3005(5) 0.3316(4) 0.6301(2) 0.0211(10) Uani 1 1 d . . . . .
C6 C 0.2651(6) 0.4171(4) 0.5067(3) 0.0296(12) Uani 1 1 d . . . . .
H6A H 0.353065 0.433011 0.513624 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.225069 0.415156 0.463951 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.230236 0.353702 0.513861 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.2449(5) 0.4940(4) 0.5510(2) 0.0220(10) Uani 1 1 d . . . . .
C8 C 0.1704(5) 0.5486(4) 0.5338(3) 0.0281(12) Uani 1 1 d . . . . .
H8 H 0.124466 0.543847 0.493056 0.034 Uiso 1 1 calc R . . . .
C9 C 0.1779(5) 0.6111(4) 0.5890(3) 0.0257(11) Uani 1 1 d . . . . .
C10 C 0.1127(6) 0.6827(5) 0.5979(3) 0.0364(14) Uani 1 1 d . . . . .
H10A H 0.059804 0.663804 0.623242 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.062977 0.682470 0.557501 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.173493 0.747912 0.618790 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.7340(5) 0.6515(4) 0.7412(3) 0.0353(14) Uani 1 1 d . . . . .
H11A H 0.709213 0.583981 0.743185 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.806742 0.691334 0.776420 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.752753 0.655256 0.702509 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.6303(5) 0.6886(4) 0.7433(3) 0.0239(11) Uani 1 1 d . . . . .
C13 C 0.6405(6) 0.7859(4) 0.7665(3) 0.0302(12) Uani 1 1 d . . . . .
H13 H 0.713843 0.840945 0.784506 0.036 Uiso 1 1 calc R . . . .
C14 C 0.5203(6) 0.7844(4) 0.7576(3) 0.0289(12) Uani 1 1 d . . . . .
C15 C 0.4769(6) 0.8684(4) 0.7742(3) 0.0371(14) Uani 1 1 d . . . . .
H15A H 0.439266 0.883215 0.736304 0.056 Uiso 1 1 calc GR . . . .
H15B H 0.546896 0.925624 0.801056 0.056 Uiso 1 1 calc GR . . . .
H15C H 0.416610 0.850223 0.795930 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.2286(5) 0.3293(4) 0.7678(3) 0.0292(12) Uani 1 1 d . . . . .
H16A H 0.213915 0.291542 0.725761 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.165706 0.295675 0.784541 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.309478 0.336688 0.794155 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.2232(5) 0.4288(4) 0.7662(2) 0.0222(10) Uani 1 1 d . . . . .
C18 C 0.1585(5) 0.4772(4) 0.7949(3) 0.0258(11) Uani 1 1 d . . . . .
H18 H 0.110313 0.454248 0.819877 0.031 Uiso 1 1 calc R . . . .
C19 C 0.1789(5) 0.5657(4) 0.7794(3) 0.0270(11) Uani 1 1 d . . . . .
C20 C 0.1307(7) 0.6461(5) 0.7970(3) 0.0405(15) Uani 1 1 d . . . . .
H20A H 0.199552 0.707688 0.816729 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.084807 0.630826 0.825864 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.076674 0.651579 0.759681 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.5727(6) 0.6409(5) 0.9437(3) 0.0380(14) Uani 1 1 d . . . . .
C22 C 0.5099(7) 0.6699(6) 0.8880(3) 0.0491(18) Uani 1 1 d . . . . .
H22A H 0.560281 0.677103 0.860361 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.499882 0.731574 0.902397 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.429468 0.619598 0.865574 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.6030(7) 0.6946(5) 1.0048(3) 0.0456(17) Uani 1 1 d . . . . .
H23 H 0.586783 0.752940 1.012600 0.055 Uiso 1 1 calc R . . . .
C24 C 0.6576(7) 0.6640(6) 1.0554(3) 0.0472(17) Uani 1 1 d . . . . .
H24 H 0.677971 0.701887 1.096511 0.057 Uiso 1 1 calc R . . . .
C25 C 0.6816(6) 0.5772(5) 1.0445(3) 0.0404(15) Uani 1 1 d . . . . .
H25 H 0.718257 0.557485 1.078735 0.049 Uiso 1 1 calc R . . . .
C26 C 0.6525(5) 0.5192(5) 0.9842(3) 0.0324(13) Uani 1 1 d . . . . .
C27 C 0.6784(6) 0.4255(5) 0.9714(3) 0.0434(16) Uani 1 1 d . . . . .
H27A H 0.607573 0.375167 0.939258 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.693651 0.404457 1.009383 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.750496 0.436650 0.957256 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.5132(5) 0.1232(4) 0.6036(2) 0.0231(11) Uani 1 1 d . . . . .
C31 C 0.4116(5) 0.0935(4) 0.6260(3) 0.0286(12) Uani 1 1 d . . . . .
H31 H 0.378105 0.139585 0.640293 0.034 Uiso 1 1 calc R . . . .
C32 C 0.3599(6) -0.0041(5) 0.6271(3) 0.0392(15) Uani 1 1 d . . . . .
H32 H 0.292460 -0.022992 0.642264 0.047 Uiso 1 1 calc R . . . .
C33 C 0.4082(7) -0.0729(4) 0.6057(3) 0.0401(15) Uani 1 1 d . . . . .
H33 H 0.373671 -0.138234 0.606481 0.048 Uiso 1 1 calc R . . . .
C34 C 0.5080(7) -0.0445(4) 0.5832(3) 0.0401(15) Uani 1 1 d . . . . .
H34 H 0.540935 -0.090858 0.568809 0.048 Uiso 1 1 calc R . . . .
C35 C 0.5595(6) 0.0522(4) 0.5819(3) 0.0347(14) Uani 1 1 d . . . . .
H35 H 0.626341 0.070152 0.566172 0.042 Uiso 1 1 calc R . . . .
C40 C 0.7276(5) 0.2965(4) 0.6010(3) 0.0237(11) Uani 1 1 d . . . . .
C41 C 0.8080(5) 0.3895(4) 0.6394(3) 0.0307(12) Uani 1 1 d . . . . .
H41 H 0.778328 0.427389 0.664776 0.037 Uiso 1 1 calc R . . . .
C42 C 0.9306(5) 0.4271(5) 0.6406(3) 0.0368(14) Uani 1 1 d . . . . .
H42 H 0.982158 0.490032 0.666133 0.044 Uiso 1 1 calc R . . . .
C43 C 0.9767(6) 0.3713(5) 0.6041(3) 0.0424(17) Uani 1 1 d . . . . .
H43 H 1.060703 0.394570 0.606996 0.051 Uiso 1 1 calc R . . . .
C44 C 0.8986(6) 0.2821(5) 0.5639(3) 0.0421(16) Uani 1 1 d . . . . .
H44 H 0.929221 0.245774 0.538144 0.051 Uiso 1 1 calc R . . . .
C45 C 0.7721(6) 0.2437(4) 0.5606(3) 0.0320(13) Uani 1 1 d . . . . .
H45 H 0.718825 0.183787 0.531809 0.038 Uiso 1 1 calc R . . . .
C50 C 0.4761(5) 0.2489(4) 0.5252(2) 0.0207(10) Uani 1 1 d . . . . .
C51 C 0.5301(5) 0.3013(4) 0.4872(3) 0.0262(11) Uani 1 1 d . . . . .
H51 H 0.613912 0.341962 0.502673 0.031 Uiso 1 1 calc R . . . .
C52 C 0.4596(6) 0.2933(4) 0.4266(3) 0.0312(13) Uani 1 1 d . . . . .
H52 H 0.496789 0.327631 0.401373 0.037 Uiso 1 1 calc R . . . .
C53 C 0.3353(6) 0.2350(4) 0.4037(3) 0.0329(13) Uani 1 1 d . . . . .
H53 H 0.288360 0.230697 0.363225 0.039 Uiso 1 1 calc R . . . .
C54 C 0.2797(6) 0.1827(4) 0.4405(3) 0.0299(12) Uani 1 1 d . . . . .
H54 H 0.195350 0.143423 0.424917 0.036 Uiso 1 1 calc R . . . .
C55 C 0.3501(5) 0.1888(4) 0.5007(2) 0.0243(11) Uani 1 1 d . . . . .
H55 H 0.312822 0.152331 0.525057 0.029 Uiso 1 1 calc R . . . .
C60 C 0.8016(5) 0.3821(4) 0.8267(2) 0.0213(10) Uani 1 1 d . . . . .
C61 C 0.8165(5) 0.4803(4) 0.8347(3) 0.0262(11) Uani 1 1 d . . . . .
H61 H 0.760714 0.498373 0.806964 0.031 Uiso 1 1 calc R . . . .
C62 C 0.9144(6) 0.5530(5) 0.8839(3) 0.0337(13) Uani 1 1 d . . . . .
H62 H 0.923211 0.619170 0.889211 0.040 Uiso 1 1 calc R . . . .
C63 C 0.9983(6) 0.5266(5) 0.9249(3) 0.0367(14) Uani 1 1 d . . . . .
H63 H 1.062627 0.574720 0.958466 0.044 Uiso 1 1 calc R . . . .
C64 C 0.9860(5) 0.4284(5) 0.9156(3) 0.0354(14) Uani 1 1 d . . . . .
H64 H 1.043606 0.410697 0.942540 0.043 Uiso 1 1 calc R . . . .
C65 C 0.8893(5) 0.3559(4) 0.8667(3) 0.0272(11) Uani 1 1 d . . . . .
H65 H 0.882683 0.290064 0.860439 0.033 Uiso 1 1 calc R . . . .
C70 C 0.7340(5) 0.1960(4) 0.7397(2) 0.0239(11) Uani 1 1 d . . . . .
C71 C 0.6795(6) 0.0962(4) 0.7348(3) 0.0334(13) Uani 1 1 d . . . . .
H71 H 0.605921 0.073478 0.744726 0.040 Uiso 1 1 calc R . . . .
C72 C 0.7340(7) 0.0301(5) 0.7153(3) 0.0418(16) Uani 1 1 d . . . . .
H72 H 0.698540 -0.036336 0.713582 0.050 Uiso 1 1 calc R . . . .
C73 C 0.8394(7) 0.0622(5) 0.6986(3) 0.0412(16) Uani 1 1 d . . . . .
H73 H 0.874395 0.017030 0.684515 0.049 Uiso 1 1 calc R . . . .
C74 C 0.8950(6) 0.1610(5) 0.7023(3) 0.0405(15) Uani 1 1 d . . . . .
H74 H 0.967038 0.182466 0.690839 0.049 Uiso 1 1 calc R . . . .
C75 C 0.8427(5) 0.2278(4) 0.7231(3) 0.0275(12) Uani 1 1 d . . . . .
H75 H 0.880197 0.294482 0.725986 0.033 Uiso 1 1 calc R . . . .
C80 C 0.5671(5) 0.2239(4) 0.8069(2) 0.0235(11) Uani 1 1 d . . . . .
C81 C 0.6140(6) 0.1937(4) 0.8604(3) 0.0345(13) Uani 1 1 d . . . . .
H81 H 0.699703 0.210675 0.877898 0.041 Uiso 1 1 calc R . . . .
C82 C 0.5327(7) 0.1386(5) 0.8871(3) 0.0433(16) Uani 1 1 d . . . . .
H82 H 0.564463 0.119388 0.922567 0.052 Uiso 1 1 calc R . . . .
C83 C 0.4070(7) 0.1126(5) 0.8616(3) 0.0428(16) Uani 1 1 d . . . . .
H83 H 0.353316 0.074908 0.879513 0.051 Uiso 1 1 calc R . . . .
C84 C 0.3588(6) 0.1418(4) 0.8095(3) 0.0376(14) Uani 1 1 d . . . . .
H84 H 0.272909 0.124132 0.792388 0.045 Uiso 1 1 calc R . . . .
C85 C 0.4391(5) 0.1976(4) 0.7827(3) 0.0288(12) Uani 1 1 d . . . . .
H85 H 0.406150 0.217635 0.747829 0.035 Uiso 1 1 calc R . . . .
B1 B 0.2985(6) 0.6474(4) 0.7085(3) 0.0215(11) Uani 1 1 d . . . . .
H1 H 0.272(5) 0.707(4) 0.718(2) 0.014(13) Uiso 1 1 d . . . . .
Cl1 Cl 0.6172(4) 0.1147(3) 1.0694(2) 0.1462(15) Uani 1 1 d . . . . .
Cl2 Cl 0.8310(4) 0.1978(3) 1.03206(18) 0.1454(16) Uani 1 1 d . . . . .
Cl3 Cl 0.7161(5) -0.0100(3) 1.0077(2) 0.1535(17) Uani 1 1 d . . . . .
C86 C 0.7540(12) 0.1031(8) 1.0590(5) 0.093(3) Uani 1 1 d . . . . .
H86 H 0.808753 0.105483 1.099838 0.111 Uiso 1 1 calc R . . . .
F1 F 0.0347(6) -0.1776(5) 0.8020(3) 0.107(2) Uani 1 1 d . . . . .
P3 P 0.04802(19) -0.11930(15) 0.74646(15) 0.0711(8) Uani 1 1 d . . . A 1
F2 F 0.0584(9) -0.0599(8) 0.6990(6) 0.196(5) Uani 1 1 d . . . A 1
F3 F -0.0078(5) -0.2255(4) 0.7009(3) 0.0920(18) Uani 1 1 d . . . A 1
F4 F 0.1087(6) -0.0195(4) 0.7999(5) 0.147(4) Uani 1 1 d . . . A 1
F5 F -0.0877(4) -0.1196(3) 0.7412(3) 0.0665(13) Uani 1 1 d . . . A 1
F6 F 0.1827(5) -0.1202(4) 0.7529(5) 0.172(5) Uani 1 1 d . . . A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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 -19 14 0.0607
0 19 -14 0.0529
-17 5 8 0.1012
16 -10 -4 0.1072
1 -1 30 0.0073
5 -21 2 0.0668
-5 21 -10 0.0617
-1 0 -30 0.0307
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 Pt1 W1 118.76(3) . . ?
P2 Pt1 W1 144.73(3) . . ?
P2 Pt1 P1 96.26(5) . . ?
C1 Pt1 W1 45.76(13) . . ?
C1 Pt1 P1 164.28(14) . . ?
C1 Pt1 P2 99.04(14) . . ?
N2 W1 Pt1 145.84(10) . . ?
N2 W1 N6 81.54(14) . . ?
N4 W1 Pt1 118.63(11) . . ?
N4 W1 N2 80.22(15) . . ?
N4 W1 N6 84.47(15) . . ?
N6 W1 Pt1 125.79(10) . . ?
C1 W1 Pt1 45.78(14) . . ?
C1 W1 N2 168.23(17) . . ?
C1 W1 N4 94.19(18) . . ?
C1 W1 N6 87.65(17) . . ?
C1 W1 C5 99.0(2) . . ?
C4 W1 Pt1 65.18(13) . . ?
C4 W1 N2 88.01(17) . . ?
C4 W1 N4 90.45(18) . . ?
C4 W1 N6 169.01(17) . . ?
C4 W1 C1 102.5(2) . . ?
C4 W1 C5 89.7(2) . . ?
C5 W1 Pt1 73.47(14) . . ?
C5 W1 N2 86.29(17) . . ?
C5 W1 N4 166.50(18) . . ?
C5 W1 N6 92.99(18) . . ?
C30 P1 Pt1 109.02(18) . . ?
C40 P1 Pt1 110.46(18) . . ?
C40 P1 C30 111.9(2) . . ?
C40 P1 C50 102.7(2) . . ?
C50 P1 Pt1 121.44(17) . . ?
C50 P1 C30 100.9(2) . . ?
C60 P2 Pt1 113.72(16) . . ?
C70 P2 Pt1 122.26(17) . . ?
C70 P2 C60 101.4(2) . . ?
C80 P2 Pt1 110.01(18) . . ?
C80 P2 C60 105.2(2) . . ?
C80 P2 C70 102.5(2) . . ?
C2 N1 C3 163.7(6) . . ?
N3 N2 W1 119.2(3) . . ?
C7 N2 W1 133.4(3) . . ?
C7 N2 N3 107.2(4) . . ?
N2 N3 B1 121.3(4) . . ?
C9 N3 N2 109.3(4) . . ?
C9 N3 B1 129.2(4) . . ?
N5 N4 W1 120.7(3) . . ?
C12 N4 W1 132.4(3) . . ?
C12 N4 N5 106.9(4) . . ?
N4 N5 B1 120.5(4) . . ?
C14 N5 N4 109.5(4) . . ?
C14 N5 B1 130.0(4) . . ?
N7 N6 W1 120.8(3) . . ?
C17 N6 W1 132.7(3) . . ?
C17 N6 N7 106.5(4) . . ?
N6 N7 B1 119.9(4) . . ?
C19 N7 N6 109.7(4) . . ?
C19 N7 B1 130.1(4) . . ?
W1 C1 Pt1 88.5(2) . . ?
C2 C1 Pt1 136.7(4) . . ?
C2 C1 W1 134.5(4) . . ?
N1 C2 C1 178.9(6) . . ?
N1 C3 C21 117.9(5) . . ?
N1 C3 C26 118.8(6) . . ?
C26 C3 C21 123.2(5) . . ?
O1 C4 W1 169.8(4) . . ?
O2 C5 W1 174.9(5) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N2 C7 C6 125.5(4) . . ?
N2 C7 C8 108.9(5) . . ?
C8 C7 C6 125.6(5) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 C7 106.7(5) . . ?
C9 C8 H8 126.6 . . ?
N3 C9 C8 107.8(5) . . ?
N3 C9 C10 123.0(5) . . ?
C8 C9 C10 129.0(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N4 C12 C11 123.5(5) . . ?
N4 C12 C13 109.3(5) . . ?
C13 C12 C11 127.2(5) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 C12 106.4(5) . . ?
C14 C13 H13 126.8 . . ?
N5 C14 C13 108.0(5) . . ?
N5 C14 C15 123.0(5) . . ?
C13 C14 C15 129.0(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N6 C17 C16 123.2(5) . . ?
N6 C17 C18 109.2(4) . . ?
C18 C17 C16 127.5(5) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 C17 106.9(5) . . ?
C19 C18 H18 126.5 . . ?
N7 C19 C18 107.7(5) . . ?
N7 C19 C20 122.7(5) . . ?
C18 C19 C20 129.7(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C21 C22 120.2(6) . . ?
C23 C21 C3 116.8(6) . . ?
C23 C21 C22 122.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 119.3 . . ?
C21 C23 C24 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(6) . . ?
C26 C25 H25 119.2 . . ?
C3 C26 C27 120.6(5) . . ?
C25 C26 C3 117.0(6) . . ?
C25 C26 C27 122.4(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C30 P1 115.1(4) . . ?
C35 C30 P1 126.9(4) . . ?
C35 C30 C31 118.0(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.1(6) . . ?
C34 C35 H35 119.5 . . ?
C41 C40 P1 117.5(4) . . ?
C41 C40 C45 118.1(5) . . ?
C45 C40 P1 124.4(4) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(6) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(6) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(6) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.1(6) . . ?
C45 C44 H44 119.4 . . ?
C40 C45 C44 119.3(6) . . ?
C40 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C51 C50 P1 121.3(4) . . ?
C55 C50 P1 120.3(4) . . ?
C55 C50 C51 118.3(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.5(5) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(5) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.8(5) . . ?
C54 C55 H55 119.6 . . ?
C61 C60 P2 120.2(4) . . ?
C61 C60 C65 119.3(5) . . ?
C65 C60 P2 120.5(4) . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.7(5) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 119.9(6) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.5(6) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.9(5) . . ?
C65 C64 H64 119.6 . . ?
C60 C65 H65 120.2 . . ?
C64 C65 C60 119.7(5) . . ?
C64 C65 H65 120.2 . . ?
C71 C70 P2 122.3(4) . . ?
C71 C70 C75 118.7(5) . . ?
C75 C70 P2 119.0(4) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.5(6) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.1(6) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.7(6) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.3 . . ?
C75 C74 C73 119.5(6) . . ?
C75 C74 H74 120.3 . . ?
C70 C75 H75 119.7 . . ?
C74 C75 C70 120.6(6) . . ?
C74 C75 H75 119.7 . . ?
C81 C80 P2 123.0(4) . . ?
C85 C80 P2 118.9(4) . . ?
C85 C80 C81 117.9(5) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.3(6) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.5(6) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.3(6) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.8(6) . . ?
C85 C84 H84 120.1 . . ?
C80 C85 C84 121.2(5) . . ?
C80 C85 H85 119.4 . . ?
C84 C85 H85 119.4 . . ?
N3 B1 H1 113(3) . . ?
N5 B1 N3 108.4(4) . . ?
N5 B1 H1 105(3) . . ?
N7 B1 N3 107.9(4) . . ?
N7 B1 N5 109.1(4) . . ?
N7 B1 H1 114(3) . . ?
Cl1 C86 H86 108.6 . . ?
Cl2 C86 Cl1 111.1(6) . . ?
Cl2 C86 H86 108.6 . . ?
Cl3 C86 Cl1 108.4(7) . . ?
Cl3 C86 Cl2 111.5(6) . . ?
Cl3 C86 H86 108.6 . . ?
F2 P3 F1 175.6(5) . . ?
F2 P3 F3 99.5(6) . . ?
F2 P3 F4 88.3(6) . . ?
F2 P3 F5 91.2(4) . . ?
F2 P3 F6 90.1(5) . . ?
F3 P3 F1 84.3(3) . . ?
F3 P3 F4 171.9(5) . . ?
F3 P3 F5 90.4(3) . . ?
F3 P3 F6 89.5(3) . . ?
F4 P3 F1 88.0(5) . . ?
F4 P3 F5 91.7(3) . . ?
F4 P3 F6 88.2(4) . . ?
F5 P3 F1 86.5(3) . . ?
F6 P3 F1 92.2(5) . . ?
F6 P3 F5 178.7(5) . . ?
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
Pt1 W1 2.7851(3) . ?
Pt1 P1 2.3166(13) . ?
Pt1 P2 2.2939(12) . ?
Pt1 C1 1.997(5) . ?
W1 N2 2.223(4) . ?
W1 N4 2.204(4) . ?
W1 N6 2.225(4) . ?
W1 C1 1.996(5) . ?
W1 C4 1.994(5) . ?
W1 C5 2.005(5) . ?
P1 C30 1.836(5) . ?
P1 C40 1.817(6) . ?
P1 C50 1.836(5) . ?
P2 C60 1.840(5) . ?
P2 C70 1.824(5) . ?
P2 C80 1.821(5) . ?
O1 C4 1.147(6) . ?
O2 C5 1.137(6) . ?
N1 C2 1.163(7) . ?
N1 C3 1.393(7) . ?
N2 N3 1.386(5) . ?
N2 C7 1.340(6) . ?
N3 C9 1.344(7) . ?
N3 B1 1.543(7) . ?
N4 N5 1.381(6) . ?
N4 C12 1.341(6) . ?
N5 C14 1.344(7) . ?
N5 B1 1.532(7) . ?
N6 N7 1.380(5) . ?
N6 C17 1.350(6) . ?
N7 C19 1.348(6) . ?
N7 B1 1.522(7) . ?
C1 C2 1.349(7) . ?
C3 C21 1.415(9) . ?
C3 C26 1.394(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.489(7) . ?
C7 C8 1.393(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(8) . ?
C9 C10 1.493(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.490(8) . ?
C12 C13 1.392(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(8) . ?
C14 C15 1.496(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C17 1.488(7) . ?
C17 C18 1.385(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(7) . ?
C19 C20 1.492(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.500(9) . ?
C21 C23 1.368(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.390(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(8) . ?
C26 C27 1.493(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 C31 1.395(7) . ?
C30 C35 1.386(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(8) . ?
C35 H35 0.9300 . ?
C40 C41 1.390(8) . ?
C40 C45 1.393(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.360(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.408(8) . ?
C45 H45 0.9300 . ?
C50 C51 1.395(7) . ?
C50 C55 1.394(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.371(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.388(7) . ?
C55 H55 0.9300 . ?
C60 C61 1.374(7) . ?
C60 C65 1.397(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.392(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.381(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.380(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.382(8) . ?
C65 H65 0.9300 . ?
C70 C71 1.387(8) . ?
C70 C75 1.395(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.383(8) . ?
C72 H72 0.9300 . ?
C72 C73 1.363(10) . ?
C73 H73 0.9300 . ?
C73 C74 1.382(9) . ?
C74 H74 0.9300 . ?
C74 C75 1.381(8) . ?
C75 H75 0.9300 . ?
C80 C81 1.408(8) . ?
C80 C85 1.383(8) . ?
C81 H81 0.9300 . ?
C81 C82 1.389(9) . ?
C82 H82 0.9300 . ?
C82 C83 1.361(10) . ?
C83 H83 0.9300 . ?
C83 C84 1.379(9) . ?
C84 H84 0.9300 . ?
C84 C85 1.389(8) . ?
C85 H85 0.9300 . ?
B1 H1 1.02(5) . ?
Cl1 C86 1.740(12) . ?
Cl2 C86 1.718(12) . ?
Cl3 C86 1.714(11) . ?
C86 H86 0.9800 . ?
F1 P3 1.654(7) . ?
P3 F2 1.503(7) . ?
P3 F3 1.557(6) . ?
P3 F4 1.566(7) . ?
P3 F5 1.578(4) . ?
P3 F6 1.566(5) . ?
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
0.0268 -19.3388 14.4407 -0.2696 -0.0802 -0.9596
-0.4442 19.4851 -14.2587 0.2464 0.0734 0.9664
-16.6135 4.7873 8.0179 -0.9359 -0.2773 0.2172
16.2531 -10.1671 -3.7440 0.8387 0.2484 -0.4846
0.8060 -0.9070 29.6727 0.2751 -0.9280 -0.2512
4.5879 -20.5748 2.2561 -0.0918 0.3114 -0.9458
-4.7320 20.5103 -10.0080 0.0183 -0.0634 0.9978
-0.6553 0.2478 -29.5145 -0.2771 0.9353 0.2203
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 0.000 362.6 87.3 ?
2 0.000 0.000 0.500 205.4 13.5 ?
3 0.167 0.411 0.375 7.1 0.0 ?
4 0.833 0.589 0.625 7.1 0.0 ?
