#------------------------------------------------------------------------------
#$Date: 2021-09-21 02:05:21 +0300 (Tue, 21 Sep 2021) $
#$Revision: 269225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708371.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_7708371
loop_
_publ_author_name
'Hill, Anthony'
'Frogley, Benjamin'
'Welsh, Steven S.'
_publ_section_title
;
 Symmetric and Non-symmetric Anthracen-diyl Bis(alkylidynes)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02537F
_journal_year                    2021
_chemical_formula_moiety         'C44 H40 B2 N12 O4 W2, 2.5(C H Cl3)'
_chemical_formula_sum            'C46.5 H42.5 B2 Cl7.5 N12 O4 W2'
_chemical_formula_weight         1488.62
_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             2021-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-13 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.999(2)
_cell_angle_beta                 93.540(2)
_cell_angle_gamma                92.309(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2052(2)
_cell_length_b                   16.3844(5)
_cell_length_c                   17.0380(4)
_cell_measurement_reflns_used    16199
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.8190
_cell_measurement_theta_min      4.1740
_cell_volume                     2787.24(12)
_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      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_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    -36.00  -3.00   1.00    5.00    --   16.00 122.00 -81.47   33
  2  ω    -13.00  12.00   1.00    5.00    --   28.00 102.00  96.19   25
  3  ω    -49.00  32.00   1.00    5.00    --  -35.53  57.00  30.00   81
  4  ω    -64.00  36.00   1.00    5.00    --  -35.53  19.00 -30.00  100
  5  ω   -105.00 -27.00   1.00    5.00    --  -35.53 -38.00 -30.00   78
  6  ω    -95.00 -18.00   1.00    5.00    --  -35.53 -38.00-150.00   77
  7  ω     39.00  74.00   1.00    5.00    --   35.53-125.00  90.00   35
  8  ω     35.00  89.00   1.00    5.00    --   35.53-125.00 -30.00   54
  9  ω    -21.00  59.00   1.00    5.00    --   35.53 -77.00  90.00   80
 10  ω     28.00  80.00   1.00    5.00    --   35.53-125.00-120.00   52
 11  ω      2.00  28.00   1.00    5.00    --   36.00  90.00  44.35   26
 12  ω     15.00  40.00   1.00    5.00    --   44.00  81.00-157.36   25
 13  ω     15.00  40.00   1.00    5.00    --   44.00  81.00  21.24   25
 14  ω     16.00  41.00   1.00    5.00    --   44.00  80.00 153.71   25
 15  ω     16.00  41.00   1.00    5.00    --   44.00  79.00-104.50   25
 16  ω     14.00  39.00   1.00    5.00    --   44.00  82.00 -63.50   25
 17  ω     15.00  41.00   1.00    5.00    --   44.00  81.00 103.91   26
 18  ω     16.00  41.00   1.00    5.00    --   44.00  80.00 -23.48   25
 19  ω     24.00  63.00   1.00    5.00    --   48.00  72.00  70.80   39
 20  ω     79.00 106.00   1.00    5.00    --   48.00  72.00  70.80   27
 21  ω     31.00  66.00   1.00    5.00    --   56.00  73.00  23.41   35
 22  ω     32.00  62.00   1.00    5.00    --   56.00  74.00-135.37   30
 23  ω     34.00  60.00   1.00    5.00    --   56.00  68.00 -45.32   26
 24  ω     32.00  57.00   1.00    5.00    --   56.00  73.00 176.30   25
 25  ω     90.00 122.00   1.00    5.00    --   56.00  74.00 -89.96   32
 26  ω     31.00  88.00   1.00    5.00    --   56.00  74.00 118.55   57
 27  ω     32.00  59.00   1.00    5.00    --   56.00  74.00  74.22   27
 28  ω     31.00  67.00   1.00    5.00    --   56.00  74.00 -89.96   36
 29  ω     33.00  60.00   1.00    5.00    --   56.00  70.00  -6.84   27
 30  ω     35.00  80.00   1.00    5.00    --   60.00  73.00-162.15   45
 31  ω    100.00 135.00   1.00    5.00    --   68.00  54.00 -41.35   35
 32  ω     51.00  82.00   1.00    5.00    --   68.00  54.00 -41.35   31
 33  ω     49.00  90.00   1.00   15.00    --   72.00  70.00 -15.82   41
 34  ω    104.00 137.00   1.00   15.00    --   72.00  70.00 -15.82   33
 35  ω     56.00  91.00   1.00   15.00    --   72.00  56.00  93.52   35
 36  ω     52.00 115.00   1.00   15.00    --   76.00  72.00 140.93   63
 37  ω     61.00  88.00   1.00   15.00    --   80.00  63.00  66.35   27
 38  ω     87.00 114.00   1.00   15.00    --  105.15  61.00  30.00   27
 39  ω    126.00 169.00   1.00   15.00    --  105.15  61.00 -90.00   43
 40  ω    133.00 172.00   1.00   15.00    --  105.15  61.00 150.00   39
 41  ω     87.00 114.00   1.00   15.00    --  105.15  61.00 150.00   27
 42  ω     88.00 115.00   1.00   15.00    --  105.15  45.00  30.00   27
 43  ω     87.00 165.00   1.00   15.00    --  105.15  61.00  90.00   78
 44  ω     36.00  89.00   1.00   15.00    --  105.15 -95.00-150.00   53
 45  ω    141.00 169.00   1.00   15.00    --  105.15  61.00-180.00   28
 46  ω     88.00 116.00   1.00   15.00    --  105.15  45.00 -90.00   28
 47  ω    131.00 167.00   1.00   15.00    --  105.15  61.00 -30.00   36
 48  ω     87.00 116.00   1.00   15.00    --  105.15  61.00 -30.00   29
 49  ω     80.00 109.00   1.00   15.00    --  105.15-111.00  90.00   29
 50  ω     87.00 116.00   1.00   15.00    --  105.15  61.00-180.00   29
 51  ω     87.00 171.00   1.00   15.00    --  105.15  61.00   0.00   84
 52  ω     87.00 172.00   1.00   15.00    --  105.15  61.00-150.00   85
 53  ω     87.00 114.00   1.00   15.00    --  105.15  61.00-120.00   27
 54  ω    130.00 169.00   1.00   15.00    --  105.15  61.00-120.00   39
 55  ω     38.00 120.00   1.00   15.00    --  105.15 -61.00   0.00   82
 56  ω    124.00 172.00   1.00   15.00    --  105.15  61.00 120.00   48
 57  ω     88.00 137.00   1.00   15.00    --  105.15  45.00-150.00   49
 58  ω     87.00 115.00   1.00   15.00    --  105.15  61.00 -90.00   28
 59  ω     87.00 113.00   1.00   15.00    --  105.15  61.00 120.00   26
 60  ω     87.00 114.00   1.00   15.00    --  105.15  61.00 -60.00   27
 61  ω    130.00 172.00   1.00   15.00    --  105.15  61.00 -60.00   42
 62  ω     89.00 116.00   1.00   15.00    --  105.15  45.00 -60.00   27
 63  ω    116.00 172.00   1.00   15.00    --  105.15  77.00  60.00   56
 64  ω     42.00  69.00   1.00   15.00    --  105.15-111.00 -90.00   27
 65  ω     37.00 104.00   1.00   15.00    --  105.15 -95.00 150.00   67
 66  ω     43.00 106.00   1.00   15.00    --  105.15 -95.00 -90.00   63
 67  ω     39.00  78.00   1.00   15.00    --  105.15 -77.00 -60.00   39
 68  ω     88.00 117.00   1.00   15.00    --  105.15  45.00  90.00   29
 69  ω     91.00 118.00   1.00   15.00    --  105.15  45.00  60.00   27
 70  ω     88.00 115.00   1.00   15.00    --  105.15  45.00-120.00   27
 71  ω     89.00 116.00   1.00   15.00    --  105.15  45.00 150.00   27
 72  ω     88.00 125.00   1.00   15.00    --  105.15  45.00-180.00   37
 73  ω     88.00 123.00   1.00   15.00    --  105.15  45.00 -30.00   35
 74  ω     40.00 107.00   1.00   15.00    --  105.15-111.00  30.00   67
 75  ω     89.00 121.00   1.00   15.00    --  105.15  45.00   0.00   32
 76  ω     84.00 109.00   1.00   15.00    --  105.15-111.00 -90.00   25
 77  ω    126.00 171.00   1.00   15.00    --  105.15  61.00  30.00   45
;
_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      -0.0101568000
_diffrn_orient_matrix_UB_12      0.0941299000
_diffrn_orient_matrix_UB_13      0.0032565000
_diffrn_orient_matrix_UB_21      0.1483446000
_diffrn_orient_matrix_UB_22      0.0139884000
_diffrn_orient_matrix_UB_23      0.0242041000
_diffrn_orient_matrix_UB_31      0.0288284000
_diffrn_orient_matrix_UB_32      -0.0120335000
_diffrn_orient_matrix_UB_33      -0.0890552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.175
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       plate
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.028
_refine_diff_density_max         3.358
_refine_diff_density_min         -2.339
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9829
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0551
_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)+(0.0467P)²+33.7288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8377
_reflns_number_total             9829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02537f2.cif
_cod_data_source_block           Compound_2a
_cod_original_formula_sum        'C46.50 H42.50 B2 Cl7.50 N12 O4 W2'
_cod_database_code               7708371
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C46 H42 B2 Cl6 N12 O4 W2'
_chemical_oxdiff_usercomment     'CDCl3 evap'
_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 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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. Uiso/Uaniso restraints and constraints
Cl6 \\sim Cl7 \\sim Cl5 \\sim Cl4 \\sim Cl9 \\sim Cl8: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(Cl8) = Uanis(Cl9)
Uanis(Cl4) = Uanis(Cl5)
Uanis(Cl6) = Uanis(Cl7)
3. Others
 Sof(H46A)=Sof(Cl5)=Sof(Cl6)=Sof(Cl9)=1-FVAR(1)
 Sof(Cl7)=Sof(Cl8)=Sof(Cl4)=Sof(H46)=FVAR(1)
 Fixed Sof: Cl10(0.5) Cl12(0.5) Cl11(0.5) C47(0.5) H47(0.5)
4.a Ternary CH refined with riding coordinates:
 C45(H45), C46(H46), C46(H46A), C47(H47)
4.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C9(H9), C39(H39), C41(H41), C40(H40), C13(H13), C37(H37), C15(H15),
 C8(H8), C14(H14), C23(H23), C6(H6), C33(H33), C28(H28), C16(H16), C44(H44),
 C7(H7), C38(H38), C43(H43), C42(H42)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C)
;
_ins_header
;
TITL BF_TpTpstarAnth_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  10.205231  16.384399  17.037966 100.9995  93.5402  92.3091
ZERR    2.00   0.000188   0.000520   0.000400   0.0025   0.0017   0.0021
LATT  1
SFAC C H B N O Cl W
UNIT 92.00 84.00 4.00 24.00 8.00 12.00 4.00
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 1.577
_oxdiff_exptl_absorpt_empirical_full_min 0.714
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
W1 W 0.59741(4) 0.22406(2) 0.53228(2) 0.02792(12) Uani 1 1 d . . . . .
W2 W 0.71080(3) 0.34351(2) 0.02291(2) 0.02700(11) Uani 1 1 d . . . . .
Cl1 Cl 0.3180(3) 0.1279(2) 0.18353(18) 0.0686(8) Uani 1 1 d . . . . .
Cl3 Cl 0.4045(3) 0.0881(2) 0.0236(2) 0.0710(8) Uani 1 1 d . . . . .
Cl2 Cl 0.1596(3) 0.1655(2) 0.0512(2) 0.0745(9) Uani 1 1 d . . . . .
Cl7 Cl 0.8638(9) 0.0271(5) 0.1221(4) 0.0933(18) Uani 0.813(12) 1 d . U P A 1
Cl8 Cl 0.9112(9) 0.0043(3) 0.2831(3) 0.101(2) Uani 0.813(12) 1 d . U P A 1
Cl4 Cl 0.6527(13) 0.0461(6) 0.2240(12) 0.149(6) Uani 0.813(12) 1 d . U P A 1
N9 N 0.9214(6) 0.3846(4) 0.0313(4) 0.0301(15) Uani 1 1 d . . . . .
N3 N 0.4895(6) 0.3328(4) 0.5861(4) 0.0278(15) Uani 1 1 d . . . . .
O1 O 0.8749(6) 0.3138(4) 0.5908(4) 0.0403(15) Uani 1 1 d . . . . .
N7 N 0.7252(6) 0.3581(4) -0.1064(4) 0.0284(15) Uani 1 1 d . . . . .
O4 O 0.4099(6) 0.2924(5) -0.0113(4) 0.0494(17) Uani 1 1 d . . . . .
N11 N 0.7909(7) 0.2239(4) -0.0282(4) 0.0312(16) Uani 1 1 d . . . . .
N1 N 0.5667(7) 0.1864(4) 0.6524(4) 0.0299(15) Uani 1 1 d . . . . .
O3 O 0.6214(7) 0.5249(4) 0.0799(5) 0.0503(18) Uani 1 1 d . . . . .
N10 N 1.0016(6) 0.3561(4) -0.0275(4) 0.0309(16) Uani 1 1 d . . . . .
N2 N 0.4484(7) 0.1988(5) 0.6862(4) 0.0330(16) Uani 1 1 d . . . . .
N8 N 0.8367(6) 0.3386(4) -0.1452(4) 0.0287(15) Uani 1 1 d . . . . .
N4 N 0.3840(7) 0.3238(5) 0.6316(4) 0.0344(16) Uani 1 1 d . . . . .
N5 N 0.3978(7) 0.1651(5) 0.5055(4) 0.0343(16) Uani 1 1 d . . . . .
O2 O 0.7447(8) 0.0628(5) 0.4662(5) 0.058(2) Uani 1 1 d . . . . .
N12 N 0.8888(7) 0.2180(4) -0.0809(4) 0.0318(16) Uani 1 1 d . . . . .
N6 N 0.3014(7) 0.1817(5) 0.5595(5) 0.0345(16) Uani 1 1 d . . . . .
C4 C 0.6466(8) 0.2752(5) 0.3607(5) 0.0247(16) Uani 1 1 d . . . . .
C5 C 0.5393(7) 0.3059(5) 0.3182(4) 0.0229(16) Uani 1 1 d . . . . .
C36 C 0.6451(8) 0.3876(5) -0.1592(5) 0.0309(18) Uani 1 1 d . . . . .
H36 H 0.561338 0.405466 -0.148984 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4462(8) 0.3596(5) 0.2032(5) 0.0295(18) Uani 1 1 d . . . . .
H9 H 0.455352 0.373646 0.153368 0.035 Uiso 1 1 calc R . . . .
C11 C 0.6749(8) 0.3142(5) 0.2051(5) 0.0269(17) Uani 1 1 d . . . . .
C3 C 0.6889(10) 0.1196(6) 0.4919(6) 0.042(2) Uani 1 1 d . . . . .
C39 C 0.9945(9) 0.4363(5) 0.0888(5) 0.034(2) Uani 1 1 d . . . . .
H39 H 0.963877 0.464553 0.136205 0.041 Uiso 1 1 calc R . . . .
C41 C 1.1240(8) 0.3903(6) -0.0061(6) 0.038(2) Uani 1 1 d . . . . .
H41 H 1.197000 0.380769 -0.036042 0.046 Uiso 1 1 calc R . . . .
C2 C 0.7727(9) 0.2803(5) 0.5713(5) 0.0314(19) Uani 1 1 d . . . . .
C17 C 0.7705(8) 0.2679(5) 0.3259(5) 0.0282(17) Uani 1 1 d . . . . .
C40 C 1.1222(9) 0.4418(6) 0.0676(6) 0.041(2) Uani 1 1 d . . . . .
H40 H 1.192574 0.473622 0.097035 0.049 Uiso 1 1 calc R . . . .
C27 C 0.5117(8) 0.4150(5) 0.5898(5) 0.0310(18) Uani 1 1 d . . . . .
C13 C 0.9070(8) 0.2751(6) 0.2135(5) 0.0320(19) Uani 1 1 d . . . . .
H13 H 0.916573 0.284841 0.162060 0.038 Uiso 1 1 calc R . . . .
C20 C 0.5189(10) 0.3076(6) -0.0017(6) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.5536(8) 0.3260(5) 0.2420(5) 0.0256(16) Uani 1 1 d . . . . .
C1 C 0.6259(8) 0.2534(5) 0.4360(5) 0.0296(18) Uani 1 1 d . . . . .
C12 C 0.7835(8) 0.2861(5) 0.2479(5) 0.0287(17) Uani 1 1 d . . . . .
C37 C 0.7022(9) 0.3880(6) -0.2297(5) 0.037(2) Uani 1 1 d . . . . .
H37 H 0.666869 0.405610 -0.274941 0.045 Uiso 1 1 calc R . . . .
C15 C 0.9995(9) 0.2342(6) 0.3342(6) 0.039(2) Uani 1 1 d . . . . .
H15 H 1.071833 0.218693 0.362760 0.047 Uiso 1 1 calc R . . . .
C21 C 0.7823(9) 0.1328(6) 0.6896(6) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.782348 0.095616 0.638714 0.062 Uiso 1 1 calc GR . . . .
H21B H 0.817280 0.105844 0.731090 0.062 Uiso 1 1 calc GR . . . .
H21C H 0.835568 0.182219 0.688926 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.3301(8) 0.3711(6) 0.2387(5) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.260506 0.392542 0.212672 0.044 Uiso 1 1 calc R . . . .
C26 C 0.6212(9) 0.4488(5) 0.5486(6) 0.037(2) Uani 1 1 d . . . . .
H26A H 0.703395 0.445582 0.578173 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.607341 0.505863 0.545892 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.623151 0.416713 0.495337 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.4523(10) 0.1764(6) 0.7585(5) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.6526(9) 0.4589(6) 0.0579(5) 0.0330(19) Uani 1 1 d . . . . .
C14 C 1.0121(9) 0.2501(6) 0.2559(6) 0.039(2) Uani 1 1 d . . . . .
H14 H 1.092333 0.243525 0.232979 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6921(8) 0.3286(5) 0.1258(5) 0.0272(17) Uani 1 1 d . . . . .
C23 C 0.5766(10) 0.1495(6) 0.7724(5) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.608488 0.130968 0.817850 0.047 Uiso 1 1 calc R . . . .
C6 C 0.4170(8) 0.3191(5) 0.3533(5) 0.0291(18) Uani 1 1 d . . . . .
H6 H 0.406028 0.305949 0.403335 0.035 Uiso 1 1 calc R . . . .
C33 C 0.2091(9) 0.0988(6) 0.4511(6) 0.043(2) Uani 1 1 d . . . . .
H33 H 0.147325 0.066026 0.414856 0.052 Uiso 1 1 calc R . . . .
C22 C 0.6453(9) 0.1554(5) 0.7054(5) 0.035(2) Uani 1 1 d . . . . .
C29 C 0.3442(9) 0.4002(6) 0.6635(6) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.4223(9) 0.4586(6) 0.6372(6) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.416298 0.516064 0.649096 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8823(8) 0.2415(5) 0.3672(5) 0.0332(19) Uani 1 1 d . . . . .
H16 H 0.874374 0.229223 0.417867 0.040 Uiso 1 1 calc R . . . .
C44 C 0.9193(9) 0.1386(6) -0.1015(6) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.982794 0.119129 -0.136262 0.048 Uiso 1 1 calc R . . . .
C7 C 0.3151(8) 0.3508(6) 0.3145(5) 0.0332(19) Uani 1 1 d . . . . .
H7 H 0.235817 0.358988 0.338263 0.040 Uiso 1 1 calc R . . . .
C32 C 0.3402(9) 0.1144(6) 0.4390(6) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.1874(9) 0.1404(6) 0.5264(7) 0.042(2) Uani 1 1 d . . . . .
C38 C 0.8247(9) 0.3564(6) -0.2187(5) 0.037(2) Uani 1 1 d . . . . .
H38 H 0.887823 0.348770 -0.256192 0.044 Uiso 1 1 calc R . . . .
B1 B 0.3349(10) 0.2364(7) 0.6417(6) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.3384(11) 0.1835(7) 0.8101(6) 0.054(3) Uani 1 1 d . . . . .
H25A H 0.319463 0.241076 0.825649 0.081 Uiso 1 1 calc GR . . . .
H25B H 0.359704 0.161112 0.857146 0.081 Uiso 1 1 calc GR . . . .
H25C H 0.262792 0.153059 0.780681 0.081 Uiso 1 1 calc GR . . . .
C43 C 0.8422(10) 0.0903(6) -0.0630(7) 0.047(2) Uani 1 1 d . . . . .
H43 H 0.842735 0.032994 -0.066082 0.057 Uiso 1 1 calc R . . . .
C42 C 0.7631(9) 0.1460(6) -0.0186(6) 0.041(2) Uani 1 1 d . . . . .
H42 H 0.699226 0.131155 0.013512 0.049 Uiso 1 1 calc R . . . .
C30 C 0.2315(11) 0.4128(7) 0.7167(7) 0.056(3) Uani 1 1 d . . . . .
H30A H 0.152033 0.387870 0.687274 0.083 Uiso 1 1 calc GR . . . .
H30B H 0.221923 0.471289 0.734643 0.083 Uiso 1 1 calc GR . . . .
H30C H 0.248793 0.387174 0.762246 0.083 Uiso 1 1 calc GR . . . .
C31 C 0.4161(11) 0.0812(7) 0.3689(6) 0.052(3) Uani 1 1 d . . . . .
H31A H 0.463321 0.126342 0.352730 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.356702 0.053171 0.325349 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.477163 0.042674 0.383609 0.078 Uiso 1 1 calc GR . . . .
C35 C 0.0647(10) 0.1438(8) 0.5715(8) 0.059(3) Uani 1 1 d . . . . .
H35A H 0.077500 0.116171 0.616027 0.089 Uiso 1 1 calc GR . . . .
H35B H -0.007842 0.116541 0.536382 0.089 Uiso 1 1 calc GR . . . .
H35C H 0.046215 0.200832 0.590774 0.089 Uiso 1 1 calc GR . . . .
B2 B 0.9458(9) 0.2971(7) -0.1036(6) 0.032(2) Uani 1 1 d . . . . .
C45 C 0.3202(11) 0.1583(7) 0.0909(7) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.365869 0.213355 0.098673 0.066 Uiso 1 1 calc R . . . .
C46 C 0.8174(12) 0.0602(7) 0.2203(7) 0.057(3) Uani 1 1 d . . . . .
H46 H 0.841817 0.119695 0.237197 0.069 Uiso 0.813(12) 1 calc R . P A 1
H46A H 0.856999 0.116531 0.239349 0.069 Uiso 0.187(12) 1 calc R . P A 2
H2 H 1.016(8) 0.282(5) -0.141(5) 0.02(2) Uiso 1 1 d . . . . .
H1 H 0.245(9) 0.243(5) 0.680(5) 0.03(2) Uiso 1 1 d . . . . .
Cl10 Cl 0.1387(6) 0.3843(5) 0.5037(4) 0.0724(18) Uani 0.5 1 d . . P B -1
Cl12 Cl -0.0058(9) 0.4647(7) 0.3933(7) 0.091(3) Uani 0.5 1 d . . P B -1
Cl5 Cl 0.641(7) 0.071(4) 0.201(6) 0.149(6) Uani 0.187(12) 1 d . U P A 2
Cl6 Cl 0.883(5) 0.024(3) 0.1460(18) 0.0933(18) Uani 0.187(12) 1 d . U P A 2
Cl9 Cl 0.818(4) 0.0164(15) 0.2955(15) 0.101(2) Uani 0.187(12) 1 d . U P A 2
Cl11 Cl 0.025(2) 0.5379(10) 0.5599(11) 0.163(8) Uani 0.5 1 d . . P B -1
C47 C 0.020(5) 0.441(2) 0.495(3) 0.108(15) Uani 0.5 1 d . . P B -1
H47 H -0.059164 0.410515 0.504350 0.129 Uiso 0.5 1 calc R . P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
0 0 11 0.0339
0 0 -11 0.0339
6 3 0 0.0575
-6 -3 0 0.0575
-1 10 3 0.0140
1 -10 -3 0.0140
1 5 -10 0.0288
-1 -5 10 0.0288
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
N3 W1 N1 82.2(2) . . ?
N5 W1 N3 82.7(3) . . ?
N5 W1 N1 80.7(3) . . ?
C3 W1 N3 174.3(3) . . ?
C3 W1 N1 92.3(3) . . ?
C3 W1 N5 94.8(3) . . ?
C2 W1 N3 93.2(3) . . ?
C2 W1 N1 92.6(3) . . ?
C2 W1 N5 172.6(3) . . ?
C2 W1 C3 88.6(4) . . ?
C1 W1 N3 98.8(3) . . ?
C1 W1 N1 178.7(3) . . ?
C1 W1 N5 100.2(3) . . ?
C1 W1 C3 86.7(4) . . ?
C1 W1 C2 86.5(3) . . ?
N9 W2 N7 82.0(2) . . ?
N11 W2 N9 81.3(3) . . ?
N11 W2 N7 79.5(3) . . ?
C20 W2 N9 171.6(3) . . ?
C20 W2 N7 89.7(3) . . ?
C20 W2 N11 97.2(3) . . ?
C19 W2 N9 93.5(3) . . ?
C19 W2 N7 93.5(3) . . ?
C19 W2 N11 171.8(3) . . ?
C19 W2 C20 87.0(4) . . ?
C18 W2 N9 100.6(3) . . ?
C18 W2 N7 177.3(3) . . ?
C18 W2 N11 99.9(3) . . ?
C18 W2 C20 87.8(4) . . ?
C18 W2 C19 87.3(3) . . ?
N10 N9 W2 121.8(5) . . ?
C39 N9 W2 131.0(6) . . ?
C39 N9 N10 107.2(7) . . ?
N4 N3 W1 121.1(5) . . ?
C27 N3 W1 131.9(6) . . ?
C27 N3 N4 106.8(7) . . ?
N8 N7 W2 120.8(5) . . ?
C36 N7 W2 133.8(6) . . ?
C36 N7 N8 105.3(7) . . ?
N12 N11 W2 122.3(5) . . ?
C42 N11 W2 132.1(6) . . ?
C42 N11 N12 105.6(7) . . ?
N2 N1 W1 119.7(5) . . ?
C22 N1 W1 133.9(6) . . ?
C22 N1 N2 106.3(7) . . ?
N9 N10 B2 120.0(7) . . ?
C41 N10 N9 109.1(7) . . ?
C41 N10 B2 130.9(8) . . ?
N1 N2 B1 120.0(7) . . ?
C24 N2 N1 110.5(7) . . ?
C24 N2 B1 129.4(8) . . ?
N7 N8 B2 118.9(6) . . ?
C38 N8 N7 109.9(7) . . ?
C38 N8 B2 131.1(7) . . ?
N3 N4 B1 120.1(7) . . ?
C29 N4 N3 109.0(7) . . ?
C29 N4 B1 130.8(8) . . ?
N6 N5 W1 121.3(5) . . ?
C32 N5 W1 131.7(6) . . ?
C32 N5 N6 106.9(7) . . ?
N11 N12 B2 119.2(7) . . ?
C44 N12 N11 109.5(7) . . ?
C44 N12 B2 131.3(8) . . ?
N5 N6 B1 120.2(7) . . ?
C34 N6 N5 108.8(8) . . ?
C34 N6 B1 130.9(8) . . ?
C17 C4 C5 118.8(7) . . ?
C1 C4 C5 118.8(7) . . ?
C1 C4 C17 122.3(7) . . ?
C10 C5 C4 121.0(7) . . ?
C10 C5 C6 118.6(7) . . ?
C6 C5 C4 120.4(7) . . ?
N7 C36 H36 124.2 . . ?
N7 C36 C37 111.6(8) . . ?
C37 C36 H36 124.2 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(8) . . ?
C10 C11 C12 119.1(7) . . ?
C10 C11 C18 122.5(7) . . ?
C12 C11 C18 118.4(7) . . ?
O2 C3 W1 175.9(9) . . ?
N9 C39 H39 125.0 . . ?
N9 C39 C40 110.0(8) . . ?
C40 C39 H39 125.0 . . ?
N10 C41 H41 125.9 . . ?
N10 C41 C40 108.1(8) . . ?
C40 C41 H41 125.9 . . ?
O1 C2 W1 177.2(7) . . ?
C12 C17 C4 119.9(7) . . ?
C12 C17 C16 118.9(7) . . ?
C16 C17 C4 121.2(7) . . ?
C39 C40 H40 127.2 . . ?
C41 C40 C39 105.7(8) . . ?
C41 C40 H40 127.2 . . ?
N3 C27 C26 122.0(8) . . ?
N3 C27 C28 109.6(8) . . ?
C28 C27 C26 128.4(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.3(8) . . ?
O4 C20 W2 174.9(9) . . ?
C5 C10 C9 119.3(7) . . ?
C5 C10 C11 120.3(7) . . ?
C11 C10 C9 120.4(7) . . ?
C4 C1 W1 179.1(7) . . ?
C17 C12 C11 120.8(7) . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 C17 118.6(7) . . ?
C36 C37 H37 127.7 . . ?
C36 C37 C38 104.6(8) . . ?
C38 C37 H37 127.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.1(8) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.5(8) . . ?
C7 C8 H8 119.8 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C24 C23 107.0(8) . . ?
N2 C24 C25 122.8(9) . . ?
C23 C24 C25 130.1(9) . . ?
O3 C19 W2 178.1(8) . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C11 C18 W2 178.0(7) . . ?
C24 C23 H23 126.5 . . ?
C24 C23 C22 107.1(8) . . ?
C22 C23 H23 126.5 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(8) . . ?
C7 C6 H6 119.5 . . ?
C32 C33 H33 126.3 . . ?
C34 C33 H33 126.3 . . ?
C34 C33 C32 107.3(8) . . ?
N1 C22 C21 122.5(8) . . ?
N1 C22 C23 109.1(8) . . ?
C23 C22 C21 128.5(8) . . ?
N4 C29 C28 108.0(8) . . ?
N4 C29 C30 122.7(9) . . ?
C28 C29 C30 129.3(9) . . ?
C27 C28 H28 126.7 . . ?
C29 C28 C27 106.6(8) . . ?
C29 C28 H28 126.7 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(8) . . ?
C15 C16 H16 119.4 . . ?
N12 C44 H44 125.4 . . ?
N12 C44 C43 109.2(8) . . ?
C43 C44 H44 125.4 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(8) . . ?
C6 C7 H7 119.9 . . ?
N5 C32 C33 108.7(9) . . ?
N5 C32 C31 121.8(9) . . ?
C33 C32 C31 129.4(9) . . ?
N6 C34 C33 108.2(8) . . ?
N6 C34 C35 121.6(10) . . ?
C33 C34 C35 130.2(9) . . ?
N8 C38 C37 108.6(8) . . ?
N8 C38 H38 125.7 . . ?
C37 C38 H38 125.7 . . ?
N2 B1 H1 110(4) . . ?
N4 B1 N2 107.6(7) . . ?
N4 B1 H1 108(4) . . ?
N6 B1 N2 109.5(8) . . ?
N6 B1 N4 109.5(7) . . ?
N6 B1 H1 112(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C44 C43 H43 127.7 . . ?
C44 C43 C42 104.6(8) . . ?
C42 C43 H43 127.7 . . ?
N11 C42 C43 111.0(9) . . ?
N11 C42 H42 124.5 . . ?
C43 C42 H42 124.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 B2 N8 109.7(7) . . ?
N10 B2 H2 111(5) . . ?
N8 B2 H2 109(5) . . ?
N12 B2 N10 108.8(7) . . ?
N12 B2 N8 109.3(7) . . ?
N12 B2 H2 109(5) . . ?
Cl1 C45 Cl3 110.7(6) . . ?
Cl1 C45 Cl2 110.4(7) . . ?
Cl1 C45 H45 108.5 . . ?
Cl3 C45 H45 108.5 . . ?
Cl2 C45 Cl3 110.1(6) . . ?
Cl2 C45 H45 108.5 . . ?
Cl7 C46 Cl8 106.9(6) . . ?
Cl7 C46 H46 108.5 . . ?
Cl8 C46 H46 108.5 . . ?
Cl4 C46 Cl7 110.6(10) . . ?
Cl4 C46 Cl8 113.6(9) . . ?
Cl4 C46 H46 108.5 . . ?
Cl5 C46 H46A 106.8 . . ?
Cl6 C46 H46A 106.8 . . ?
Cl6 C46 Cl5 113(4) . . ?
Cl6 C46 Cl9 121.8(19) . . ?
Cl9 C46 H46A 106.8 . . ?
Cl9 C46 Cl5 101(3) . . ?
Cl10 C47 Cl12 114(3) . . ?
Cl10 C47 Cl11 117(3) . . ?
Cl10 C47 H47 106.7 . . ?
Cl12 C47 H47 106.7 . . ?
Cl11 C47 Cl12 105(2) . . ?
Cl11 C47 H47 106.7 . . ?
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
W1 N3 2.211(7) . ?
W1 N1 2.283(7) . ?
W1 N5 2.202(7) . ?
W1 C3 2.008(10) . ?
W1 C2 1.995(10) . ?
W1 C1 1.832(9) . ?
W2 N9 2.214(6) . ?
W2 N7 2.275(7) . ?
W2 N11 2.198(7) . ?
W2 C20 2.017(10) . ?
W2 C19 1.996(9) . ?
W2 C18 1.836(8) . ?
Cl1 C45 1.746(12) . ?
Cl3 C45 1.754(12) . ?
Cl2 C45 1.750(11) . ?
Cl7 C46 1.758(13) . ?
Cl8 C46 1.793(13) . ?
Cl4 C46 1.695(17) . ?
N9 N10 1.359(10) . ?
N9 C39 1.332(11) . ?
N3 N4 1.385(10) . ?
N3 C27 1.346(11) . ?
O1 C2 1.157(11) . ?
N7 N8 1.369(9) . ?
N7 C36 1.349(10) . ?
O4 C20 1.125(11) . ?
N11 N12 1.378(10) . ?
N11 C42 1.339(11) . ?
N1 N2 1.376(10) . ?
N1 C22 1.355(11) . ?
O3 C19 1.140(11) . ?
N10 C41 1.348(11) . ?
N10 B2 1.526(13) . ?
N2 C24 1.350(11) . ?
N2 B1 1.557(12) . ?
N8 C38 1.338(11) . ?
N8 B2 1.535(11) . ?
N4 C29 1.355(12) . ?
N4 B1 1.542(13) . ?
N5 N6 1.387(10) . ?
N5 C32 1.357(11) . ?
O2 C3 1.141(12) . ?
N12 C44 1.336(11) . ?
N12 B2 1.525(12) . ?
N6 C34 1.357(11) . ?
N6 B1 1.522(13) . ?
C4 C5 1.436(10) . ?
C4 C17 1.430(11) . ?
C4 C1 1.422(12) . ?
C5 C10 1.413(11) . ?
C5 C6 1.424(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.368(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.428(11) . ?
C9 C8 1.368(12) . ?
C11 C10 1.426(11) . ?
C11 C12 1.430(11) . ?
C11 C18 1.435(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(13) . ?
C41 H41 0.9300 . ?
C41 C40 1.374(14) . ?
C17 C12 1.428(11) . ?
C17 C16 1.429(11) . ?
C40 H40 0.9300 . ?
C27 C26 1.498(12) . ?
C27 C28 1.385(13) . ?
C13 H13 0.9300 . ?
C13 C12 1.427(11) . ?
C13 C14 1.375(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(13) . ?
C15 H15 0.9300 . ?
C15 C14 1.420(13) . ?
C15 C16 1.353(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.488(13) . ?
C8 H8 0.9300 . ?
C8 C7 1.409(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 C23 1.380(14) . ?
C24 C25 1.496(14) . ?
C14 H14 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.393(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(11) . ?
C33 H33 0.9300 . ?
C33 C32 1.388(14) . ?
C33 C34 1.367(15) . ?
C29 C28 1.377(14) . ?
C29 C30 1.505(13) . ?
C28 H28 0.9300 . ?
C16 H16 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.374(14) . ?
C7 H7 0.9300 . ?
C32 C31 1.490(14) . ?
C34 C35 1.507(14) . ?
C38 H38 0.9300 . ?
B1 H1 1.15(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C42 1.389(14) . ?
C42 H42 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
B2 H2 0.99(8) . ?
C45 H45 0.9800 . ?
C46 H46 0.9800 . ?
C46 H46A 0.9800 . ?
C46 Cl5 1.83(7) . ?
C46 Cl6 1.50(4) . ?
C46 Cl9 1.58(3) . ?
Cl10 C47 1.58(5) . ?
Cl12 C47 1.84(4) . ?
Cl11 C47 1.75(4) . ?
C47 H47 0.9800 . ?
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
-0.4184 0.1171 10.8322 0.0505 0.2018 -0.9781
0.4184 -0.1171 -10.8322 -0.0505 -0.2018 0.9781
6.1774 3.1069 0.2450 0.2305 0.9658 0.1189
-6.1774 -3.1069 -0.2450 -0.2305 -0.9658 -0.1189
-0.8529 9.5826 2.7593 0.9197 0.0743 -0.3856
0.8529 -9.5826 -2.7593 -0.9197 -0.0743 0.3856
1.4186 5.1628 -10.3267 0.4379 0.0327 0.8984
-1.4186 -5.1628 10.3267 -0.4379 -0.0327 -0.8984
