#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:57:55 +0200 (lun 06 de jul de 2020) $
#$Revision: 253868 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/45/7704526.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_7704526
loop_
_publ_author_name
'Burt, Liam K.'
'Hill, Anthony F.'
_publ_section_title
;
 Heterobimetallic μ₂-carbido complexes of platinum and
 tungsten.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8143
_journal_page_last               8161
_journal_paper_doi               10.1039/d0dt01617a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C46 H53 B2 N10 O2 P Pt W, C H Cl3'
_chemical_formula_sum            'C47 H54 B2 Cl3 N10 O2 P Pt W'
_chemical_formula_weight         1328.88
_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             2020-04-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-18 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                103.794(4)
_cell_angle_beta                 102.422(4)
_cell_angle_gamma                106.487(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1322(6)
_cell_length_b                   14.7017(8)
_cell_length_c                   19.3416(7)
_cell_measurement_reflns_used    5878
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7550
_cell_measurement_theta_min      4.6570
_cell_volume                     2556.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (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 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  66.00   1.00    8.60    --   36.34 -99.00  30.00   51
  2  ω      9.00 100.00   1.00    8.60    --   36.34  19.00 -30.00   91
  3  ω     41.00 101.00   1.00    8.60    --   36.34  57.00 -30.00   60
  4  ω     11.00  75.00   1.00    8.60    --   36.34 -99.00 -90.00   64
  5  ω     29.00  90.00   1.00    8.60    --   36.34-125.00-180.00   61
  6  ω    -33.00  55.00   1.00    8.60    --   36.34 -38.00 120.00   88
  7  ω     49.00 101.00   1.00    8.60    --   36.34  19.00-120.00   52
  8  ω     14.00  41.00   1.00    8.60    --   36.34  19.00-120.00   27
  9  ω    -30.00  53.00   1.00    8.60    --   36.34 -57.00  30.00   83
 10  ω    116.00 176.00   1.00   34.38    --  109.99 111.00-150.00   60
 11  ω     57.00 109.00   1.00   34.38    --  109.99-111.00  60.00   52
 12  ω     70.00 127.00   1.00   34.38    --  109.99 -45.00 120.00   57
 13  ω     62.00 106.00   1.00   34.38    --  109.99 -95.00-150.00   44
 14  ω     43.00 123.00   1.00   34.38    --  109.99 -45.00 -60.00   80
 15  ω    103.00 177.00   1.00   34.38    --  109.99  77.00 -90.00   74
 16  ω     52.00 111.00   1.00   34.38    --  109.99 -77.00 -90.00   59
 17  ω     43.00  68.00   1.00   34.38    --  109.99 -45.00 120.00   25
 18  ω     89.00 126.00   1.00   34.38    --  109.99 -61.00 150.00   37
 19  ω     41.00 122.00   1.00   34.38    --  109.99 -30.00-150.00   81
 20  ω    104.00 145.00   1.00   34.38    --  109.99 111.00-120.00   41
 21  ω     49.00  76.00   1.00   34.38    --  109.99 -61.00 150.00   27
 22  ω     47.00 109.00   1.00   34.38    --  109.99-111.00 150.00   62
 23  ω     45.00 178.00   1.00   34.38    --  109.99   0.00  60.00  133
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0698634000
_diffrn_orient_matrix_UB_12      -0.0797578000
_diffrn_orient_matrix_UB_13      -0.0172293000
_diffrn_orient_matrix_UB_21      0.0149377000
_diffrn_orient_matrix_UB_22      0.0239014000
_diffrn_orient_matrix_UB_23      -0.0718933000
_diffrn_orient_matrix_UB_31      0.1503095000
_diffrn_orient_matrix_UB_32      0.0798137000
_diffrn_orient_matrix_UB_33      0.0440937000
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15942
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         4.664
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       plate
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.043
_refine_diff_density_max         2.080
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         9298
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0484
_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)+(0.0395P)²+7.5238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6912
_reflns_number_total             9298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01617a2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7704524--7704531.cif.'
_cod_original_cell_volume        2556.3(2)
_cod_database_code               7704526
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C46 H53 B2 N10 O2 P1 Pt1 W1'
_chemical_oxdiff_usercomment     'CHCl3/n-hex vap. diff @0 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.
;
_reflns_odcompleteness_completeness 99.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
 B2-H2B
 1.15 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C70(H70)
3.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C62(H62), C37(H37), C45(H45), C52(H52), C61(H61), C17(H17),
 C65(H65), C51(H51), C55(H55), C43(H43), C53(H53), C22(H22), C41(H41), C64(H64),
  C44(H44), C12(H12), C42(H42), C54(H54), C63(H63)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C20(H20A,H20B,
 H20C), C10(H10A,H10B,H10C), C39(H39A,H39B,H39C), C34(H34A,H34B,H34C), C19(H19A,
 H19B,H19C), C24(H24A,H24B,H24C), C14(H14A,H14B,H14C)
;
_ins_header
;
TITL LB010_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  10.132171  14.701748  19.341631 103.7940 102.4218 106.4867
ZERR    2.00   0.000588   0.000847   0.000657   0.0039   0.0040   0.0051
LATT  1
SFAC C H B N O P W Pt
UNIT 92.00 106.00 4.00 20.00 4.00 2.00 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 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.499
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 0.54806(4) 0.55784(3) 0.30775(2) 0.02481(10) Uani 1 1 d . . . . .
W1 W 0.23042(4) 0.34853(3) 0.15682(2) 0.02674(11) Uani 1 1 d . . . . .
P1 P 0.6581(3) 0.61158(17) 0.22773(11) 0.0278(5) Uani 1 1 d . . . . .
Cl1 Cl 0.7950(5) 1.0202(4) 0.4342(2) 0.0932(14) Uani 1 1 d . . . . .
Cl2 Cl 0.5563(6) 0.9244(3) 0.3017(2) 0.0975(16) Uani 1 1 d . . . . .
Cl3 Cl 0.5308(7) 1.0546(4) 0.4285(4) 0.122(2) Uani 1 1 d . . . . .
N9 N 0.4350(8) 0.5363(6) 0.3858(4) 0.0288(16) Uani 1 1 d . . . . .
N10 N 0.4256(9) 0.6220(6) 0.4294(4) 0.0312(17) Uani 1 1 d . . . . .
O2 O 0.1250(8) 0.5085(6) 0.1041(4) 0.0433(17) Uani 1 1 d . . . . .
O1 O 0.3995(8) 0.3290(6) 0.0391(4) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.0713(10) 0.3260(6) 0.2204(4) 0.037(2) Uani 1 1 d . . . . .
N1 N 0.0305(9) 0.2230(6) 0.0644(4) 0.0320(17) Uani 1 1 d . . . . .
N7 N 0.7140(9) 0.6606(6) 0.4068(4) 0.0330(18) Uani 1 1 d . . . . .
N4 N -0.0152(8) 0.2306(6) 0.2144(4) 0.0327(17) Uani 1 1 d . . . . .
N5 N 0.2649(9) 0.2160(5) 0.1855(4) 0.0319(17) Uani 1 1 d . . . . .
N6 N 0.1493(9) 0.1387(6) 0.1866(4) 0.0354(19) Uani 1 1 d . . . . .
N2 N -0.0428(9) 0.1409(6) 0.0808(4) 0.038(2) Uani 1 1 d . . . . .
C16 C 0.0408(11) 0.3899(8) 0.2702(5) 0.034(2) Uani 1 1 d . . . . .
N8 N 0.6769(9) 0.7317(6) 0.4507(4) 0.0339(18) Uani 1 1 d . . . . .
C1 C 0.3870(10) 0.4512(7) 0.2267(5) 0.0274(17) Uani 1 1 d . . . . .
C31 C 0.8452(10) 0.6656(7) 0.4413(5) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.8972(12) 0.7428(8) 0.5084(5) 0.041(2) Uani 1 1 d . . . . .
H32 H 0.987436 0.763986 0.543527 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3431(9) 0.3405(7) 0.0847(5) 0.032(2) Uani 1 1 d . . . . .
C36 C 0.3618(11) 0.4585(7) 0.4032(5) 0.034(2) Uani 1 1 d . . . . .
C50 C 0.6794(10) 0.5218(7) 0.1529(5) 0.033(2) Uani 1 1 d . . . . .
C62 C 0.3622(14) 0.7341(9) 0.1523(6) 0.049(3) Uani 1 1 d . . . . .
H62 H 0.268341 0.727945 0.152405 0.059 Uiso 1 1 calc R U . . .
C30 C 0.9134(12) 0.5976(8) 0.4085(6) 0.045(3) Uani 1 1 d . . . . .
H30A H 0.945160 0.566084 0.443636 0.068 Uiso 1 1 calc R U . . .
H30B H 0.994797 0.634893 0.396462 0.068 Uiso 1 1 calc R U . . .
H30C H 0.844691 0.547299 0.363803 0.068 Uiso 1 1 calc R U . . .
C15 C 0.1093(11) 0.5008(7) 0.2881(5) 0.040(2) Uani 1 1 d . . . . .
H15A H 0.208835 0.517218 0.289619 0.060 Uiso 1 1 calc R U . . .
H15B H 0.103393 0.534304 0.335786 0.060 Uiso 1 1 calc R U . . .
H15C H 0.059584 0.521822 0.250304 0.060 Uiso 1 1 calc R U . . .
C37 C 0.3045(10) 0.4946(8) 0.4584(5) 0.038(2) Uani 1 1 d . . . . .
H37 H 0.247566 0.456674 0.480513 0.046 Uiso 1 1 calc R U . . .
C45 C 0.9595(12) 0.6867(8) 0.2531(5) 0.040(2) Uani 1 1 d . . . . .
H45 H 0.944721 0.630820 0.213451 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1688(10) 0.4526(7) 0.1242(5) 0.033(2) Uani 1 1 d . . . . .
C35 C 0.3569(11) 0.3560(7) 0.3690(5) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.258541 0.313017 0.342895 0.057 Uiso 1 1 calc R U . . .
H35B H 0.396602 0.331546 0.407377 0.057 Uiso 1 1 calc R U . . .
H35C H 0.412389 0.356716 0.334566 0.057 Uiso 1 1 calc R U . . .
C38 C 0.3468(10) 0.5954(8) 0.4741(5) 0.037(2) Uani 1 1 d . . . . .
C52 C 0.7745(12) 0.3900(9) 0.1208(6) 0.045(3) Uani 1 1 d . . . . .
H52 H 0.812910 0.343845 0.133879 0.054 Uiso 1 1 calc R U . . .
C61 C 0.4306(11) 0.6771(7) 0.1841(5) 0.037(2) Uani 1 1 d . . . . .
H61 H 0.380764 0.632181 0.204383 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5276(11) 0.2615(9) 0.2143(7) 0.050(3) Uani 1 1 d . . . . .
H20A H 0.528609 0.264247 0.165363 0.076 Uiso 1 1 calc R U . . .
H20B H 0.599039 0.235197 0.233344 0.076 Uiso 1 1 calc R U . . .
H20C H 0.548725 0.327659 0.247040 0.076 Uiso 1 1 calc R U . . .
C33 C 0.7925(12) 0.7815(7) 0.5134(5) 0.039(3) Uani 1 1 d . . . . .
C17 C -0.0602(11) 0.3368(8) 0.2991(5) 0.041(2) Uani 1 1 d . . . . .
H17 H -0.097589 0.363943 0.335556 0.049 Uiso 1 1 calc R U . . .
C65 C 0.6432(13) 0.7538(9) 0.1549(6) 0.047(3) Uani 1 1 d . . . . .
H65 H 0.738037 0.761314 0.156107 0.057 Uiso 1 1 calc R U . . .
C51 C 0.7359(11) 0.4512(7) 0.1718(5) 0.036(2) Uani 1 1 d . . . . .
H51 H 0.747413 0.445887 0.219468 0.043 Uiso 1 1 calc R U . . .
C55 C 0.6620(11) 0.5294(8) 0.0816(5) 0.041(2) Uani 1 1 d . . . . .
H55 H 0.625364 0.576238 0.068446 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0270(12) 0.2782(8) -0.0478(5) 0.045(3) Uani 1 1 d . . . . .
H10A H 0.023408 0.341938 -0.022969 0.067 Uiso 1 1 calc R U . . .
H10B H -0.034656 0.253735 -0.098548 0.067 Uiso 1 1 calc R U . . .
H10C H 0.124377 0.285663 -0.047465 0.067 Uiso 1 1 calc R U . . .
C11 C -0.0231(11) 0.2059(8) -0.0084(5) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.3830(11) 0.1958(7) 0.2102(5) 0.037(2) Uani 1 1 d . . . . .
C60 C 0.5693(12) 0.6861(7) 0.1860(5) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.1985(13) 0.0721(8) 0.2119(5) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.8444(11) 0.7017(7) 0.2724(5) 0.035(2) Uani 1 1 d . . . . .
C43 C 1.1208(14) 0.8381(9) 0.3503(6) 0.059(4) Uani 1 1 d . . . . .
H43 H 1.213813 0.881923 0.378178 0.070 Uiso 1 1 calc R U . . .
C39 C 0.3130(11) 0.6703(9) 0.5286(6) 0.049(3) Uani 1 1 d . . . . .
H39A H 0.401359 0.720114 0.563094 0.074 Uiso 1 1 calc R U . . .
H39B H 0.257397 0.636795 0.555503 0.074 Uiso 1 1 calc R U . . .
H39C H 0.258463 0.701817 0.501957 0.074 Uiso 1 1 calc R U . . .
C53 C 0.7555(11) 0.3975(9) 0.0490(5) 0.048(3) Uani 1 1 d . . . . .
H53 H 0.780455 0.355707 0.013912 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3446(14) 0.1068(8) 0.2275(6) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.407358 0.076884 0.246163 0.058 Uiso 1 1 calc R U . . .
C41 C 0.8646(13) 0.7883(7) 0.3290(5) 0.044(3) Uani 1 1 d . . . . .
H41 H 0.785493 0.800233 0.340842 0.053 Uiso 1 1 calc R U . . .
C34 C 0.7879(13) 0.8665(7) 0.5749(5) 0.048(3) Uani 1 1 d . . . . .
H34A H 0.767233 0.915922 0.554219 0.072 Uiso 1 1 calc R U . . .
H34B H 0.879744 0.896550 0.613088 0.072 Uiso 1 1 calc R U . . .
H34C H 0.713946 0.840408 0.596114 0.072 Uiso 1 1 calc R U . . .
C64 C 0.5750(17) 0.8093(10) 0.1224(7) 0.062(4) Uani 1 1 d . . . . .
H64 H 0.624301 0.853723 0.101509 0.074 Uiso 1 1 calc R U . . .
C44 C 1.1008(11) 0.7545(9) 0.2920(6) 0.047(3) Uani 1 1 d . . . . .
H44 H 1.179383 0.743443 0.278813 0.057 Uiso 1 1 calc R U . . .
C12 C -0.1318(12) 0.1117(8) -0.0397(5) 0.047(3) Uani 1 1 d . . . . .
H12 H -0.187334 0.081654 -0.089596 0.056 Uiso 1 1 calc R U . . .
B2 B 0.5160(13) 0.7269(8) 0.4283(6) 0.035(2) Uani 1 1 d D . . . .
C13 C -0.1413(13) 0.0719(8) 0.0174(6) 0.048(3) Uani 1 1 d . . . . .
C18 C -0.0934(12) 0.2362(8) 0.2628(5) 0.041(2) Uani 1 1 d . . . . .
C42 C 1.0033(13) 0.8566(8) 0.3673(6) 0.051(3) Uani 1 1 d . . . . .
H42 H 1.017064 0.914838 0.404416 0.061 Uiso 1 1 calc R U . . .
C19 C -0.1921(13) 0.1468(9) 0.2729(7) 0.053(3) Uani 1 1 d . . . . .
H19A H -0.268743 0.108993 0.227028 0.080 Uiso 1 1 calc R U . . .
H19B H -0.232245 0.168291 0.311760 0.080 Uiso 1 1 calc R U . . .
H19C H -0.139010 0.105750 0.286296 0.080 Uiso 1 1 calc R U . . .
C24 C 0.1020(14) -0.0193(8) 0.2211(6) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.058483 0.000221 0.258877 0.079 Uiso 1 1 calc R U . . .
H24B H 0.157690 -0.058421 0.235615 0.079 Uiso 1 1 calc R U . . .
H24C H 0.027759 -0.058443 0.174583 0.079 Uiso 1 1 calc R U . . .
C14 C -0.2359(15) -0.0295(9) 0.0146(7) 0.071(5) Uani 1 1 d . . . . .
H14A H -0.176450 -0.064206 0.033217 0.107 Uiso 1 1 calc R U . . .
H14B H -0.293426 -0.067520 -0.036114 0.107 Uiso 1 1 calc R U . . .
H14C H -0.298028 -0.021335 0.044846 0.107 Uiso 1 1 calc R U . . .
C54 C 0.7004(12) 0.4658(9) 0.0299(5) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.688233 0.470157 -0.018094 0.058 Uiso 1 1 calc R U . . .
B1 B -0.0064(14) 0.1367(9) 0.1618(6) 0.041(3) Uani 1 1 d D . . . .
H1 H -0.088(9) 0.067(5) 0.166(6) 0.049 Uiso 1 1 d D U . . .
C63 C 0.4344(16) 0.7994(9) 0.1206(6) 0.059(3) Uani 1 1 d . . . . .
H63 H 0.388755 0.836477 0.098363 0.070 Uiso 1 1 calc R U . . .
C70 C 0.6076(16) 0.9674(10) 0.3973(8) 0.066(4) Uani 1 1 d . . . . .
H70 H 0.573681 0.910604 0.415140 0.079 Uiso 1 1 calc R U . . .
H2A H 0.466(8) 0.739(6) 0.370(4) 0.007(18) Uiso 1 1 d . . . . .
H2B H 0.498(9) 0.773(5) 0.480(3) 0.02(2) Uiso 1 1 d D . . . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
3 2 -12 0.0815
-4 -3 -2 0.0129
5 4 0 0.0297
-2 9 0 0.0322
2 -9 0 0.0107
-3 -2 12 0.0037
4 -9 1 0.0074
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
N9 Pt1 P1 167.6(2) . . ?
N9 Pt1 N7 81.6(3) . . ?
N7 Pt1 P1 95.4(2) . . ?
C1 Pt1 P1 92.9(3) . . ?
C1 Pt1 N9 90.9(3) . . ?
C1 Pt1 N7 171.2(3) . . ?
N3 W1 N1 79.4(3) . . ?
N3 W1 N5 82.9(3) . . ?
N5 W1 N1 81.8(3) . . ?
C1 W1 N3 101.9(3) . . ?
C1 W1 N1 177.2(3) . . ?
C1 W1 N5 100.8(3) . . ?
C1 W1 C2 90.1(4) . . ?
C1 W1 C3 87.2(4) . . ?
C2 W1 N3 167.7(3) . . ?
C2 W1 N1 88.8(3) . . ?
C2 W1 N5 92.1(4) . . ?
C2 W1 C3 91.0(4) . . ?
C3 W1 N3 92.4(4) . . ?
C3 W1 N1 90.2(3) . . ?
C3 W1 N5 171.4(3) . . ?
C50 P1 Pt1 119.5(3) . . ?
C50 P1 C60 107.6(4) . . ?
C50 P1 C40 101.9(5) . . ?
C60 P1 Pt1 110.2(3) . . ?
C60 P1 C40 101.5(5) . . ?
C40 P1 Pt1 114.4(3) . . ?
N10 N9 Pt1 115.0(5) . . ?
C36 N9 Pt1 136.5(7) . . ?
C36 N9 N10 108.4(8) . . ?
N9 N10 B2 120.1(7) . . ?
C38 N10 N9 107.8(8) . . ?
C38 N10 B2 131.4(8) . . ?
N4 N3 W1 121.2(6) . . ?
C16 N3 W1 132.2(7) . . ?
C16 N3 N4 106.5(8) . . ?
N2 N1 W1 119.1(5) . . ?
C11 N1 W1 132.7(7) . . ?
C11 N1 N2 107.6(8) . . ?
N8 N7 Pt1 116.2(6) . . ?
C31 N7 Pt1 133.6(7) . . ?
C31 N7 N8 109.7(8) . . ?
N3 N4 B1 120.8(8) . . ?
C18 N4 N3 110.2(8) . . ?
C18 N4 B1 128.9(9) . . ?
N6 N5 W1 120.5(6) . . ?
C21 N5 W1 132.9(7) . . ?
C21 N5 N6 106.3(8) . . ?
N5 N6 B1 121.2(8) . . ?
C23 N6 N5 109.6(9) . . ?
C23 N6 B1 129.1(9) . . ?
N1 N2 B1 120.9(7) . . ?
C13 N2 N1 109.4(8) . . ?
C13 N2 B1 129.7(8) . . ?
N3 C16 C15 121.3(9) . . ?
N3 C16 C17 109.7(9) . . ?
C17 C16 C15 129.0(9) . . ?
N7 N8 B2 118.5(7) . . ?
C33 N8 N7 106.0(9) . . ?
C33 N8 B2 134.4(8) . . ?
W1 C1 Pt1 175.3(5) . . ?
N7 C31 C32 107.8(10) . . ?
N7 C31 C30 122.2(8) . . ?
C32 C31 C30 130.1(10) . . ?
C31 C32 H32 126.4 . . ?
C33 C32 C31 107.2(9) . . ?
C33 C32 H32 126.4 . . ?
O1 C2 W1 174.5(8) . . ?
N9 C36 C37 107.8(9) . . ?
N9 C36 C35 122.0(9) . . ?
C37 C36 C35 130.2(9) . . ?
C51 C50 P1 117.3(7) . . ?
C55 C50 P1 122.5(8) . . ?
C55 C50 C51 119.5(9) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.8(12) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C37 H37 126.2 . . ?
C38 C37 C36 107.5(9) . . ?
C38 C37 H37 126.2 . . ?
C40 C45 H45 119.5 . . ?
C40 C45 C44 121.0(10) . . ?
C44 C45 H45 119.5 . . ?
O2 C3 W1 175.9(8) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C38 C37 108.4(9) . . ?
N10 C38 C39 122.3(10) . . ?
C37 C38 C39 129.2(9) . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.3(11) . . ?
C53 C52 H52 120.3 . . ?
C62 C61 H61 119.4 . . ?
C60 C61 C62 121.3(10) . . ?
C60 C61 H61 119.4 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N8 C33 C34 120.0(10) . . ?
C32 C33 N8 109.3(9) . . ?
C32 C33 C34 130.7(10) . . ?
C16 C17 H17 126.7 . . ?
C18 C17 C16 106.5(9) . . ?
C18 C17 H17 126.7 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C60 120.1(12) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.9(9) . . ?
C52 C51 H51 119.6 . . ?
C50 C55 H55 120.4 . . ?
C50 C55 C54 119.1(11) . . ?
C54 C55 H55 120.4 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
N1 C11 C10 124.0(9) . . ?
N1 C11 C12 109.0(9) . . ?
C12 C11 C10 127.0(9) . . ?
N5 C21 C20 121.3(9) . . ?
N5 C21 C22 109.5(10) . . ?
C22 C21 C20 129.1(10) . . ?
C61 C60 P1 121.0(7) . . ?
C61 C60 C65 118.9(10) . . ?
C65 C60 P1 120.1(9) . . ?
N6 C23 C22 107.2(10) . . ?
N6 C23 C24 123.3(11) . . ?
C22 C23 C24 129.4(11) . . ?
C45 C40 P1 123.1(8) . . ?
C45 C40 C41 120.0(10) . . ?
C41 C40 P1 117.0(9) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(11) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(10) . . ?
C54 C53 H53 119.8 . . ?
C21 C22 H22 126.4 . . ?
C23 C22 C21 107.3(10) . . ?
C23 C22 H22 126.4 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(12) . . ?
C42 C41 H41 120.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.6(12) . . ?
C63 C64 H64 119.7 . . ?
C45 C44 H44 120.6 . . ?
C43 C44 C45 118.7(11) . . ?
C43 C44 H44 120.6 . . ?
C11 C12 H12 126.6 . . ?
C13 C12 C11 106.8(9) . . ?
C13 C12 H12 126.6 . . ?
N10 B2 N8 104.8(9) . . ?
N10 B2 H2A 110(4) . . ?
N10 B2 H2B 96(4) . . ?
N8 B2 H2A 119(4) . . ?
N8 B2 H2B 108(4) . . ?
H2A B2 H2B 115(6) . . ?
N2 C13 C12 107.2(9) . . ?
N2 C13 C14 123.4(10) . . ?
C12 C13 C14 129.4(10) . . ?
N4 C18 C17 107.0(9) . . ?
N4 C18 C19 123.7(10) . . ?
C17 C18 C19 129.3(10) . . ?
C43 C42 C41 120.1(11) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.8(10) . . ?
C53 C54 H54 119.6 . . ?
N4 B1 N2 109.0(9) . . ?
N4 B1 H1 108(6) . . ?
N6 B1 N4 107.9(8) . . ?
N6 B1 N2 109.2(9) . . ?
N6 B1 H1 112(6) . . ?
N2 B1 H1 111(6) . . ?
C62 C63 C64 119.4(11) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
Cl1 C70 H70 108.4 . . ?
Cl2 C70 Cl1 110.7(9) . . ?
Cl2 C70 Cl3 110.9(9) . . ?
Cl2 C70 H70 108.4 . . ?
Cl3 C70 Cl1 109.9(8) . . ?
Cl3 C70 H70 108.4 . . ?
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 P1 2.255(2) . ?
Pt1 N9 2.111(7) . ?
Pt1 N7 2.139(7) . ?
Pt1 C1 1.963(9) . ?
W1 N3 2.228(8) . ?
W1 N1 2.334(7) . ?
W1 N5 2.246(8) . ?
W1 C1 1.835(9) . ?
W1 C2 1.987(10) . ?
W1 C3 1.990(10) . ?
P1 C50 1.808(9) . ?
P1 C60 1.825(10) . ?
P1 C40 1.843(10) . ?
Cl1 C70 1.742(15) . ?
Cl2 C70 1.713(14) . ?
Cl3 C70 1.735(15) . ?
N9 N10 1.379(10) . ?
N9 C36 1.335(11) . ?
N10 C38 1.349(12) . ?
N10 B2 1.562(12) . ?
O2 C3 1.145(12) . ?
O1 C2 1.155(12) . ?
N3 N4 1.390(11) . ?
N3 C16 1.329(12) . ?
N1 N2 1.373(10) . ?
N1 C11 1.329(11) . ?
N7 N8 1.376(11) . ?
N7 C31 1.326(13) . ?
N4 C18 1.352(13) . ?
N4 B1 1.546(15) . ?
N5 N6 1.390(11) . ?
N5 C21 1.331(13) . ?
N6 C23 1.358(13) . ?
N6 B1 1.537(16) . ?
N2 C13 1.355(12) . ?
N2 B1 1.550(13) . ?
C16 C15 1.498(14) . ?
C16 C17 1.404(14) . ?
N8 C33 1.362(12) . ?
N8 B2 1.570(15) . ?
C31 C32 1.383(13) . ?
C31 C30 1.469(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.348(16) . ?
C36 C37 1.389(14) . ?
C36 C35 1.476(14) . ?
C50 C51 1.401(14) . ?
C50 C55 1.388(13) . ?
C62 H62 0.9300 . ?
C62 C61 1.397(14) . ?
C62 C63 1.381(17) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.357(15) . ?
C45 H45 0.9300 . ?
C45 C40 1.358(15) . ?
C45 C44 1.406(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C38 C39 1.502(14) . ?
C52 H52 0.9300 . ?
C52 C51 1.370(15) . ?
C52 C53 1.396(15) . ?
C61 H61 0.9300 . ?
C61 C60 1.365(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.481(14) . ?
C33 C34 1.525(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(15) . ?
C65 H65 0.9300 . ?
C65 C60 1.403(14) . ?
C65 C64 1.385(16) . ?
C51 H51 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.397(15) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.490(13) . ?
C11 C12 1.394(14) . ?
C21 C22 1.397(15) . ?
C23 C22 1.360(16) . ?
C23 C24 1.496(14) . ?
C40 C41 1.397(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(17) . ?
C43 C42 1.382(18) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C53 H53 0.9300 . ?
C53 C54 1.365(17) . ?
C22 H22 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.389(15) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C64 H64 0.9300 . ?
C64 C63 1.383(19) . ?
C44 H44 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.377(15) . ?
B2 H2A 1.21(8) . ?
B2 H2B 1.15(2) . ?
C13 C14 1.507(13) . ?
C18 C19 1.491(14) . ?
C42 H42 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C54 H54 0.9300 . ?
B1 H1 1.15(2) . ?
C63 H63 0.9300 . ?
C70 H70 0.9800 . ?
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
Pt1 P1 C50 C51 -48.8(9) . . . . ?
Pt1 P1 C50 C55 140.6(7) . . . . ?
Pt1 P1 C60 C61 -21.4(9) . . . . ?
Pt1 P1 C60 C65 158.8(8) . . . . ?
Pt1 P1 C40 C45 123.6(7) . . . . ?
Pt1 P1 C40 C41 -56.1(8) . . . . ?
Pt1 N9 N10 C38 178.0(6) . . . . ?
Pt1 N9 N10 B2 -9.8(11) . . . . ?
Pt1 N9 C36 C37 -176.4(7) . . . . ?
Pt1 N9 C36 C35 6.4(15) . . . . ?
Pt1 N7 N8 C33 174.1(6) . . . . ?
Pt1 N7 N8 B2 4.4(10) . . . . ?
Pt1 N7 C31 C32 -173.0(7) . . . . ?
Pt1 N7 C31 C30 7.4(13) . . . . ?
W1 N3 N4 C18 174.8(7) . . . . ?
W1 N3 N4 B1 -1.5(12) . . . . ?
W1 N3 C16 C15 6.0(15) . . . . ?
W1 N3 C16 C17 -174.5(7) . . . . ?
W1 N1 N2 C13 -171.7(8) . . . . ?
W1 N1 N2 B1 7.5(13) . . . . ?
W1 N1 C11 C10 -9.7(17) . . . . ?
W1 N1 C11 C12 170.9(8) . . . . ?
W1 N5 N6 C23 -174.5(6) . . . . ?
W1 N5 N6 B1 5.5(10) . . . . ?
W1 N5 C21 C20 -8.5(14) . . . . ?
W1 N5 C21 C22 173.1(7) . . . . ?
P1 C50 C51 C52 -170.7(8) . . . . ?
P1 C50 C55 C54 170.9(8) . . . . ?
P1 C40 C41 C42 176.8(8) . . . . ?
N9 N10 C38 C37 -1.1(11) . . . . ?
N9 N10 C38 C39 -179.1(9) . . . . ?
N9 N10 B2 N8 -57.0(10) . . . . ?
N9 C36 C37 C38 -0.9(12) . . . . ?
N10 N9 C36 C37 0.3(11) . . . . ?
N10 N9 C36 C35 -176.9(8) . . . . ?
N3 N4 C18 C17 1.7(12) . . . . ?
N3 N4 C18 C19 -177.1(10) . . . . ?
N3 N4 B1 N6 59.4(11) . . . . ?
N3 N4 B1 N2 -59.1(12) . . . . ?
N3 C16 C17 C18 -1.6(12) . . . . ?
N1 N2 C13 C12 -1.1(15) . . . . ?
N1 N2 C13 C14 177.1(12) . . . . ?
N1 N2 B1 N4 54.0(13) . . . . ?
N1 N2 B1 N6 -63.6(13) . . . . ?
N1 C11 C12 C13 -0.5(15) . . . . ?
N7 N8 C33 C32 0.0(11) . . . . ?
N7 N8 C33 C34 -179.9(8) . . . . ?
N7 N8 B2 N10 59.5(10) . . . . ?
N7 C31 C32 C33 1.4(11) . . . . ?
N4 N3 C16 C15 -176.9(9) . . . . ?
N4 N3 C16 C17 2.6(11) . . . . ?
N5 N6 C23 C22 0.5(11) . . . . ?
N5 N6 C23 C24 179.1(8) . . . . ?
N5 N6 B1 N4 -61.7(10) . . . . ?
N5 N6 B1 N2 56.6(11) . . . . ?
N5 C21 C22 C23 0.6(12) . . . . ?
N6 N5 C21 C20 178.1(9) . . . . ?
N6 N5 C21 C22 -0.3(10) . . . . ?
N6 C23 C22 C21 -0.7(11) . . . . ?
N2 N1 C11 C10 179.2(10) . . . . ?
N2 N1 C11 C12 -0.2(13) . . . . ?
C16 N3 N4 C18 -2.7(11) . . . . ?
C16 N3 N4 B1 -179.0(9) . . . . ?
C16 C17 C18 N4 -0.1(12) . . . . ?
C16 C17 C18 C19 178.6(11) . . . . ?
N8 N7 C31 C32 -1.4(10) . . . . ?
N8 N7 C31 C30 179.0(8) . . . . ?
C31 N7 N8 C33 0.9(10) . . . . ?
C31 N7 N8 B2 -168.8(8) . . . . ?
C31 C32 C33 N8 -0.8(11) . . . . ?
C31 C32 C33 C34 179.1(10) . . . . ?
C36 N9 N10 C38 0.5(11) . . . . ?
C36 N9 N10 B2 172.7(9) . . . . ?
C36 C37 C38 N10 1.3(12) . . . . ?
C36 C37 C38 C39 179.1(10) . . . . ?
C50 P1 C60 C61 110.4(8) . . . . ?
C50 P1 C60 C65 -69.3(9) . . . . ?
C50 P1 C40 C45 -6.9(9) . . . . ?
C50 P1 C40 C41 173.4(8) . . . . ?
C50 C55 C54 C53 -0.6(17) . . . . ?
C62 C61 C60 P1 179.9(8) . . . . ?
C62 C61 C60 C65 -0.3(15) . . . . ?
C30 C31 C32 C33 -179.1(10) . . . . ?
C15 C16 C17 C18 177.9(10) . . . . ?
C45 C40 C41 C42 -2.9(15) . . . . ?
C35 C36 C37 C38 175.9(10) . . . . ?
C38 N10 B2 N8 113.1(11) . . . . ?
C52 C53 C54 C55 0.0(18) . . . . ?
C61 C62 C63 C64 -1.4(18) . . . . ?
C20 C21 C22 C23 -177.7(10) . . . . ?
C33 N8 B2 N10 -106.6(11) . . . . ?
C65 C64 C63 C62 1(2) . . . . ?
C51 C50 C55 C54 0.5(15) . . . . ?
C51 C52 C53 C54 0.7(17) . . . . ?
C55 C50 C51 C52 0.2(15) . . . . ?
C10 C11 C12 C13 -179.8(12) . . . . ?
C11 N1 N2 C13 0.8(13) . . . . ?
C11 N1 N2 B1 -180.0(10) . . . . ?
C11 C12 C13 N2 1.0(15) . . . . ?
C11 C12 C13 C14 -177.1(14) . . . . ?
C21 N5 N6 C23 -0.1(10) . . . . ?
C21 N5 N6 B1 179.9(8) . . . . ?
C60 P1 C50 C51 -175.3(8) . . . . ?
C60 P1 C50 C55 14.1(10) . . . . ?
C60 P1 C40 C45 -117.8(9) . . . . ?
C60 P1 C40 C41 62.5(8) . . . . ?
C60 C65 C64 C63 0.5(19) . . . . ?
C23 N6 B1 N4 118.3(10) . . . . ?
C23 N6 B1 N2 -123.5(10) . . . . ?
C40 P1 C50 C51 78.4(8) . . . . ?
C40 P1 C50 C55 -92.2(9) . . . . ?
C40 P1 C60 C61 -143.0(8) . . . . ?
C40 P1 C60 C65 37.2(9) . . . . ?
C40 C45 C44 C43 -0.8(16) . . . . ?
C40 C41 C42 C43 -1.0(16) . . . . ?
C53 C52 C51 C50 -0.7(16) . . . . ?
C64 C65 C60 P1 179.2(9) . . . . ?
C64 C65 C60 C61 -0.6(17) . . . . ?
C44 C45 C40 P1 -175.9(8) . . . . ?
C44 C45 C40 C41 3.7(15) . . . . ?
C44 C43 C42 C41 4.0(18) . . . . ?
B2 N10 C38 C37 -172.1(10) . . . . ?
B2 N10 C38 C39 9.9(17) . . . . ?
B2 N8 C33 C32 167.3(10) . . . . ?
B2 N8 C33 C34 -12.7(16) . . . . ?
C13 N2 B1 N4 -127.0(12) . . . . ?
C13 N2 B1 N6 115.4(13) . . . . ?
C18 N4 B1 N6 -116.2(11) . . . . ?
C18 N4 B1 N2 125.4(10) . . . . ?
C42 C43 C44 C45 -3.1(17) . . . . ?
C24 C23 C22 C21 -179.1(10) . . . . ?
B1 N4 C18 C17 177.7(10) . . . . ?
B1 N4 C18 C19 -1.2(17) . . . . ?
B1 N6 C23 C22 -179.5(9) . . . . ?
B1 N6 C23 C24 -0.9(15) . . . . ?
B1 N2 C13 C12 179.8(12) . . . . ?
B1 N2 C13 C14 -2(2) . . . . ?
C63 C62 C61 C60 1.3(16) . . . . ?
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
2.9920 2.3287 -12.0599 0.2311 0.9674 0.1038
-4.3118 -3.3670 -1.8852 -0.0002 -0.0093 -1.0000
4.5912 3.5842 0.3386 0.0291 0.1299 0.9911
-1.5065 9.2020 -0.0281 -0.8387 0.1995 0.5068
1.5065 -9.2020 0.0281 0.8387 -0.1995 -0.5068
-2.5996 -2.0218 12.3153 -0.2326 -0.9725 -0.0091
4.3088 -8.6877 1.2416 0.9725 -0.2326 0.0090
