#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:00:24 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128785.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_7128785
loop_
_publ_author_name
'Frogley, Benjamin J.'
'Hill, Anthony F.'
'Kirk, Ryan M.'
_publ_section_title
;
 Heterocyclic arsinocarbynes via tandem transmetallation.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8770
_journal_page_last               8773
_journal_paper_doi               10.1039/d1cc03015a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C30 H31 As B N7 O2 W'
_chemical_formula_sum            'C30 H31 As B N7 O2 W'
_chemical_formula_weight         791.20
_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             2021-03-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.025(3)
_cell_angle_beta                 95.841(2)
_cell_angle_gamma                115.100(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5457(3)
_cell_length_b                   10.9949(3)
_cell_length_c                   14.6439(4)
_cell_measurement_reflns_used    12616
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6480
_cell_measurement_theta_min      5.9760
_cell_volume                     1497.81(8)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00 -12.00   1.00    1.00    --  -36.95 125.00   0.00   29
  2  ω   -103.00 -49.00   1.00    1.00    --  -36.95 -38.00  60.00   54
  3  ω     27.00  76.00   1.00    1.00    --   36.95 -99.00  30.00   49
  4  ω     13.00  62.00   1.00    1.00    --   36.95 -99.00 150.00   49
  5  ω      8.00  35.00   1.00    1.00    --   36.95 -77.00 150.00   27
  6  ω    -31.00  55.00   1.00    1.00    --   36.95 -38.00 -90.00   86
  7  ω      4.00  34.00   1.00    1.00    --   36.95   0.00-120.00   30
  8  ω     32.00  65.00   1.00    1.00    --   36.95  57.00 120.00   33
  9  ω     10.00  38.00   1.00    1.00    --   36.95 -99.00-120.00   28
 10  ω     35.00  60.00   1.00    1.00    --   36.95-125.00  90.00   25
 11  ω      7.00  34.00   1.00    1.00    --   36.95 -99.00 -60.00   27
 12  ω     31.00 106.00   1.00    1.00    --   36.95  19.00  60.00   75
 13  ω    -11.00  27.00   1.00    1.00    --   36.95 -77.00-120.00   38
 14  ω    -28.00  31.00   1.00    1.00    --   36.95 -57.00-120.00   59
 15  ω    -20.00   5.00   1.00    1.00    --   36.95 -77.00 150.00   25
 16  ω     66.00  91.00   1.00    1.00    --   36.95   0.00-120.00   25
 17  ω     45.00  89.00   1.00    1.00    --   36.95-125.00   0.00   44
 18  ω     49.00  90.00   1.00    1.00    --   36.95-125.00 -90.00   41
 19  ω    132.00 177.00   1.00    1.50    --  111.00  50.00   0.00   45
 20  ω     74.00 109.00   1.00    1.50    --  111.00-111.00  30.00   35
 21  ω     62.00  88.00   1.00    1.50    --  111.00 -92.00 120.00   26
 22  ω    109.00 178.00   1.00    1.50    --  111.00  77.00 -60.00   69
 23  ω     96.00 177.00   1.00    1.50    --  111.00  50.00 -90.00   81
 24  ω     47.00  77.00   1.00    1.50    --  111.00 -77.00 -60.00   30
 25  ω     41.00 109.00   1.00    1.50    --  111.00-111.00-180.00   68
 26  ω     81.00 106.00   1.00    1.50    --  111.00 -92.00 -60.00   25
 27  ω     49.00  75.00   1.00    1.50    --  111.00-111.00 150.00   26
 28  ω     52.00  78.00   1.00    1.50    --  111.00 -50.00-180.00   26
 29  ω     61.00 109.00   1.00    1.50    --  111.00-111.00 120.00   48
 30  ω     50.00  77.00   1.00    1.50    --  111.00 -50.00 150.00   27
 31  ω    108.00 140.00   1.00    1.50    --  111.00  25.00  90.00   32
 32  ω     89.00 130.00   1.00    1.50    --  111.00 -25.00-180.00   41
 33  ω    121.00 166.00   1.00    1.50    --  111.00  38.00  60.00   45
 34  ω    143.00 168.00   1.00    1.50    --  111.00  50.00-180.00   25
 35  ω     98.00 134.00   1.00    1.50    --  111.00  50.00-180.00   36
 36  ω     42.00  70.00   1.00    1.50    --  111.00 -25.00-180.00   28
 37  ω     44.00  81.00   1.00    1.50    --  111.00 -50.00  30.00   37
 38  ω    117.00 143.00   1.00    1.50    --  111.00 -12.00-180.00   26
 39  ω     79.00 122.00   1.00    1.50    --  111.00 -50.00 -90.00   43
 40  ω    137.00 177.00   1.00    1.50    --  111.00  50.00 150.00   40
 41  ω     73.00  99.00   1.00    1.50    --  111.00 -77.00-180.00   26
 42  ω    113.00 138.00   1.00    1.50    --  111.00 -77.00-180.00   25
 43  ω     81.00 106.00   1.00    1.50    --  111.00 -92.00  90.00   25
 44  ω    104.00 146.00   1.00    1.50    --  111.00  12.00-120.00   42
 45  ω     73.00  98.00   1.00    1.50    --  111.00 -64.00   0.00   25
 46  ω     63.00 126.00   1.00    1.50    --  111.00 -38.00-120.00   63
 47  ω     83.00 109.00   1.00    1.50    --  111.00-111.00 -60.00   26
 48  ω     52.00  78.00   1.00    1.50    --  111.00-111.00 -60.00   26
 49  ω     44.00  70.00   1.00    1.50    --  111.00 -92.00  60.00   26
 50  ω     62.00 109.00   1.00    1.50    --  111.00-111.00-150.00   47
 51  ω     81.00 106.00   1.00    1.50    --  111.00-111.00-120.00   25
 52  ω     83.00 129.00   1.00    1.50    --  111.00 178.00 -30.00   46
 53  ω     77.00 106.00   1.00    1.50    --  111.00-111.00 -30.00   29
 54  ω     45.00 107.00   1.00    1.50    --  111.00-111.00  60.00   62
 55  ω     42.00  74.00   1.00    1.50    --  111.00-111.00-120.00   32
 56  ω    146.00 175.00   1.00    1.50    --  111.00  77.00 120.00   29
 57  ω     70.00 130.00   1.00    1.50    --  111.00 -64.00-180.00   60
 58  ω     43.00  68.00   1.00    1.50    --  111.00-111.00   0.00   25
 59  ω     92.00 117.00   1.00    1.50    --  111.00 -50.00-180.00   25
 60  ω     43.00  69.00   1.00    1.50    --  111.00 -50.00  60.00   26
 61  ω     53.00 133.00   1.00    1.50    --  111.00 -27.00 -24.25   80
 62  ω     61.00  93.00   1.00    1.50    --  111.00 -53.00  87.76   32
;
_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      0.1074598000
_diffrn_orient_matrix_UB_12      -0.0009328000
_diffrn_orient_matrix_UB_13      0.0791415000
_diffrn_orient_matrix_UB_21      -0.1162919000
_diffrn_orient_matrix_UB_22      -0.0444122000
_diffrn_orient_matrix_UB_23      0.0608820000
_diffrn_orient_matrix_UB_31      -0.0426507000
_diffrn_orient_matrix_UB_32      -0.1516413000
_diffrn_orient_matrix_UB_33      -0.0411495000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17489
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.857
_diffrn_reflns_theta_min         4.535
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76170
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0261
_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)+(0.0364P)²+2.6647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5925
_reflns_number_total             6058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03015a2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
'Adding full bibliography for 7128785--7128788.cif.'
_cod_database_code               7128785
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C30 H31 As B N7 O2 W'
_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 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C23(H23), C14(H14), C18(H18), C11(H11), C5(H5), C8(H8), C13(H13),
 C12(H12), C7(H7A), C6(H6)
1.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C)
;
_ins_header
;
TITL BF131A2_scale in P1 
REM P1 (#1 in standard setting)
CELL 1.54184  10.545661  10.994886  14.643908  98.0248  95.8410 115.1002
ZERR    2.00   0.000322   0.000345   0.000450   0.0026   0.0025   0.0030
LATT -1
SFAC C H B N O As W
UNIT 60.00 62.00 2.00 14.00 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 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.808
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 0.58285(2) 0.73132(2) 0.28666(2) 0.02312(6) Uani 1 1 d . . . . .
As1 As 0.19460(4) 0.62458(4) 0.20899(3) 0.03315(9) Uani 1 1 d . . . . .
N6 N 0.7051(3) 0.6792(3) 0.47439(18) 0.0238(5) Uani 1 1 d . . . . .
N5 N 0.6090(3) 0.7197(3) 0.43655(18) 0.0237(5) Uani 1 1 d . . . . .
N4 N 0.7373(3) 0.5500(3) 0.3318(2) 0.0264(5) Uani 1 1 d . . . . .
O2 O 0.5861(4) 0.7585(3) 0.07678(19) 0.0502(7) Uani 1 1 d . . . . .
N2 N 0.8970(3) 0.8033(3) 0.3853(2) 0.0270(6) Uani 1 1 d . . . . .
N3 N 0.6283(3) 0.5504(3) 0.27241(19) 0.0249(5) Uani 1 1 d . . . . .
O1 O 0.5765(4) 1.0165(3) 0.3124(2) 0.0543(8) Uani 1 1 d . . . . .
N7 N 0.2581(4) 0.6425(3) -0.0008(2) 0.0406(7) Uani 1 1 d . . . . .
C1 C 0.3911(4) 0.6617(3) 0.2514(2) 0.0284(7) Uani 1 1 d . . . . .
N1 N 0.8272(3) 0.8444(3) 0.3214(2) 0.0282(6) Uani 1 1 d . . . . .
C3 C 0.5872(4) 0.7465(4) 0.1532(2) 0.0325(7) Uani 1 1 d . . . . .
C28 C 0.5757(4) 0.6904(4) 0.5812(2) 0.0316(7) Uani 1 1 d . . . . .
H28 H 0.538611 0.686089 0.636313 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5789(4) 0.9125(4) 0.3063(3) 0.0353(8) Uani 1 1 d . . . . .
C27 C 0.5313(4) 0.7285(3) 0.5019(2) 0.0282(7) Uani 1 1 d . . . . .
C24 C 0.7477(4) 0.4317(3) 0.3057(3) 0.0317(7) Uani 1 1 d . . . . .
C29 C 0.6852(4) 0.6602(3) 0.5621(2) 0.0294(7) Uani 1 1 d . . . . .
C23 C 0.6424(4) 0.3549(3) 0.2288(3) 0.0334(7) Uani 1 1 d . . . . .
H23 H 0.623099 0.268398 0.196107 0.040 Uiso 1 1 calc R . . . .
C14 C 0.0759(4) 0.3460(4) 0.1076(3) 0.0434(9) Uani 1 1 d . . . . .
H14 H 0.040746 0.326691 0.162326 0.052 Uiso 1 1 calc R . . . .
C26 C 0.4178(4) 0.7743(4) 0.4867(3) 0.0380(8) Uani 1 1 d . . . . .
H26A H 0.457088 0.862214 0.469310 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.380857 0.781146 0.543402 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.342514 0.708866 0.437454 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.2685(4) 0.7629(4) 0.0518(3) 0.0362(8) Uani 1 1 d . . . . .
C19 C 1.0361(4) 0.8927(4) 0.4071(3) 0.0335(7) Uani 1 1 d . . . . .
C18 C 1.0576(4) 0.9942(4) 0.3556(3) 0.0384(8) Uani 1 1 d . . . . .
H18 H 1.143309 1.069716 0.356286 0.046 Uiso 1 1 calc R . . . .
C22 C 0.5703(4) 0.4317(3) 0.2094(2) 0.0301(7) Uani 1 1 d . . . . .
C4 C 0.2379(4) 0.7733(4) 0.1417(3) 0.0327(7) Uani 1 1 d . . . . .
C17 C 0.9262(4) 0.9609(3) 0.3027(3) 0.0333(7) Uani 1 1 d . . . . .
C16 C 0.8917(5) 1.0360(4) 0.2349(3) 0.0453(10) Uani 1 1 d . . . . .
H16A H 0.821234 0.971401 0.182935 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.976259 1.090598 0.212547 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.855499 1.094499 0.265295 0.068 Uiso 1 1 calc GR . . . .
C11 C 0.1619(4) 0.3983(4) -0.0598(3) 0.0408(8) Uani 1 1 d . . . . .
H11 H 0.188541 0.415410 -0.117060 0.049 Uiso 1 1 calc R . . . .
C15 C 0.1476(4) 0.4804(4) 0.1000(3) 0.0348(7) Uani 1 1 d . . . . .
C5 C 0.2465(4) 0.8971(4) 0.1888(3) 0.0410(8) Uani 1 1 d . . . . .
H5 H 0.224775 0.903264 0.248748 0.049 Uiso 1 1 calc R . . . .
C10 C 0.1897(4) 0.5102(4) 0.0148(3) 0.0358(8) Uani 1 1 d . . . . .
C8 C 0.3115(5) 0.8796(4) 0.0112(3) 0.0454(9) Uani 1 1 d . . . . .
H8 H 0.333515 0.874384 -0.048688 0.054 Uiso 1 1 calc R . . . .
C21 C 0.4502(5) 0.3984(4) 0.1332(3) 0.0409(9) Uani 1 1 d . . . . .
H21A H 0.377778 0.415760 0.158749 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.411455 0.303467 0.103452 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.483432 0.454486 0.087835 0.061 Uiso 1 1 calc GR . . . .
B1 B 0.8167(4) 0.6675(4) 0.4183(3) 0.0271(7) Uani 1 1 d . . . . .
C30 C 0.7736(4) 0.6159(4) 0.6226(3) 0.0412(9) Uani 1 1 d . . . . .
H30A H 0.769308 0.531672 0.590234 0.062 Uiso 1 1 calc GR . . . .
H30B H 0.737886 0.602204 0.679900 0.062 Uiso 1 1 calc GR . . . .
H30C H 0.870549 0.685421 0.636427 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.0540(5) 0.2374(4) 0.0360(4) 0.0518(11) Uani 1 1 d . . . . .
H13 H 0.011718 0.147225 0.044100 0.062 Uiso 1 1 calc R . . . .
C25 C 0.8582(4) 0.4012(4) 0.3550(3) 0.0424(9) Uani 1 1 d . . . . .
H25A H 0.949961 0.460066 0.342946 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.837324 0.307191 0.332616 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.858589 0.416632 0.421219 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.0970(5) 0.2679(5) -0.0472(4) 0.0522(11) Uani 1 1 d . . . . .
H12 H 0.080850 0.196453 -0.096164 0.063 Uiso 1 1 calc R . . . .
C20 C 1.1411(4) 0.8789(4) 0.4753(3) 0.0467(10) Uani 1 1 d . . . . .
H20A H 1.108705 0.871988 0.534213 0.070 Uiso 1 1 calc GR . . . .
H20B H 1.231472 0.957916 0.484062 0.070 Uiso 1 1 calc GR . . . .
H20C H 1.150831 0.797928 0.451828 0.070 Uiso 1 1 calc GR . . . .
C7 C 0.3213(5) 1.0005(5) 0.0585(4) 0.0530(11) Uani 1 1 d . . . . .
H7A H 0.351376 1.076907 0.030955 0.064 Uiso 1 1 calc R . . . .
C6 C 0.2867(5) 1.0102(4) 0.1476(3) 0.0494(10) Uani 1 1 d . . . . .
H6 H 0.290659 1.091743 0.178925 0.059 Uiso 1 1 calc R . . . .
H1 H 0.882(4) 0.637(4) 0.462(3) 0.029(10) Uiso 1 1 d . . . . .
H7 H 0.283(5) 0.645(5) -0.058(4) 0.050(14) Uiso 1 1 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'
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'
As As -0.9300 1.0051 '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
4 -3 -8 0.0357
-4 3 8 0.0357
3 -5 -5 0.0741
4 1 -8 0.0552
-4 0 8 0.0491
-6 3 -4 0.0386
6 -5 2 0.0082
4 3 4 0.0352
0 1 9 0.0231
1 -1 9 0.0228
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
N5 W1 N3 81.92(10) . . ?
N5 W1 N1 82.09(10) . . ?
N3 W1 N1 81.16(10) . . ?
C1 W1 N5 103.27(12) . . ?
C1 W1 N3 105.39(13) . . ?
C1 W1 N1 171.93(12) . . ?
C1 W1 C3 84.42(15) . . ?
C1 W1 C2 84.66(15) . . ?
C3 W1 N5 172.10(13) . . ?
C3 W1 N3 94.40(12) . . ?
C3 W1 N1 90.46(13) . . ?
C3 W1 C2 86.21(15) . . ?
C2 W1 N5 96.20(13) . . ?
C2 W1 N3 169.95(13) . . ?
C2 W1 N1 88.80(13) . . ?
C4 As1 C1 96.39(15) . . ?
C4 As1 C15 96.47(16) . . ?
C15 As1 C1 98.95(14) . . ?
N5 N6 B1 119.9(3) . . ?
C29 N6 N5 109.5(3) . . ?
C29 N6 B1 130.5(3) . . ?
N6 N5 W1 121.14(19) . . ?
C27 N5 W1 131.1(2) . . ?
C27 N5 N6 107.1(3) . . ?
N3 N4 B1 119.8(3) . . ?
C24 N4 N3 109.7(3) . . ?
C24 N4 B1 130.2(3) . . ?
N1 N2 B1 120.6(3) . . ?
C19 N2 N1 110.2(3) . . ?
C19 N2 B1 129.2(3) . . ?
N4 N3 W1 121.06(19) . . ?
C22 N3 W1 131.6(2) . . ?
C22 N3 N4 107.2(3) . . ?
C9 N7 H7 118(3) . . ?
C10 N7 C9 128.1(3) . . ?
C10 N7 H7 113(3) . . ?
W1 C1 As1 168.2(2) . . ?
N2 N1 W1 118.4(2) . . ?
C17 N1 W1 134.2(3) . . ?
C17 N1 N2 106.6(3) . . ?
O2 C3 W1 176.9(3) . . ?
C27 C28 H28 126.8 . . ?
C29 C28 H28 126.8 . . ?
C29 C28 C27 106.4(3) . . ?
O1 C2 W1 176.3(3) . . ?
N5 C27 C28 109.2(3) . . ?
N5 C27 C26 122.5(3) . . ?
C28 C27 C26 128.3(3) . . ?
N4 C24 C23 107.2(3) . . ?
N4 C24 C25 122.9(3) . . ?
C23 C24 C25 129.9(3) . . ?
N6 C29 C28 107.8(3) . . ?
N6 C29 C30 122.8(3) . . ?
C28 C29 C30 129.5(3) . . ?
C24 C23 H23 126.6 . . ?
C24 C23 C22 106.9(3) . . ?
C22 C23 H23 126.6 . . ?
C15 C14 H14 118.9 . . ?
C15 C14 C13 122.1(4) . . ?
C13 C14 H14 118.9 . . ?
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 . . ?
N7 C9 C8 118.0(4) . . ?
C4 C9 N7 123.4(3) . . ?
C4 C9 C8 118.6(4) . . ?
N2 C19 C18 107.4(3) . . ?
N2 C19 C20 123.8(4) . . ?
C18 C19 C20 128.8(4) . . ?
C19 C18 H18 126.7 . . ?
C19 C18 C17 106.5(3) . . ?
C17 C18 H18 126.7 . . ?
N3 C22 C23 109.0(3) . . ?
N3 C22 C21 121.8(3) . . ?
C23 C22 C21 129.1(3) . . ?
C9 C4 As1 122.2(3) . . ?
C9 C4 C5 119.8(4) . . ?
C5 C4 As1 117.8(3) . . ?
N1 C17 C18 109.3(3) . . ?
N1 C17 C16 122.8(4) . . ?
C18 C17 C16 128.0(3) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.1(4) . . ?
C14 C15 As1 119.2(3) . . ?
C14 C15 C10 119.2(4) . . ?
C10 C15 As1 121.6(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
N7 C10 C11 118.2(4) . . ?
N7 C10 C15 123.5(4) . . ?
C15 C10 C11 118.3(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 B1 N4 107.9(3) . . ?
N6 B1 N2 109.4(3) . . ?
N6 B1 H1 107(2) . . ?
N4 B1 N2 109.2(3) . . ?
N4 B1 H1 107(2) . . ?
N2 B1 H1 116(2) . . ?
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 . . ?
C14 C13 H13 121.0 . . ?
C12 C13 C14 118.0(4) . . ?
C12 C13 H13 121.0 . . ?
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 . . ?
C11 C12 C13 122.1(4) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
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 . . ?
C8 C7 H7A 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C6 C7 H7A 119.7 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
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
W1 N5 2.213(3) . ?
W1 N3 2.223(3) . ?
W1 C1 1.819(3) . ?
W1 N1 2.299(3) . ?
W1 C3 1.987(4) . ?
W1 C2 1.992(4) . ?
As1 C1 1.948(3) . ?
As1 C4 1.940(4) . ?
As1 C15 1.942(4) . ?
N6 N5 1.367(4) . ?
N6 C29 1.352(4) . ?
N6 B1 1.540(4) . ?
N5 C27 1.342(4) . ?
N4 N3 1.371(4) . ?
N4 C24 1.357(4) . ?
N4 B1 1.544(5) . ?
O2 C3 1.145(5) . ?
N2 N1 1.372(4) . ?
N2 C19 1.347(5) . ?
N2 B1 1.547(5) . ?
N3 C22 1.342(4) . ?
O1 C2 1.146(5) . ?
N7 C9 1.390(5) . ?
N7 C10 1.388(5) . ?
N7 H7 0.91(5) . ?
N1 C17 1.352(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.392(5) . ?
C28 C29 1.374(5) . ?
C27 C26 1.490(5) . ?
C24 C23 1.379(5) . ?
C24 C25 1.490(5) . ?
C29 C30 1.493(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.392(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(5) . ?
C14 C13 1.396(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C9 C4 1.388(5) . ?
C9 C8 1.407(5) . ?
C19 C18 1.387(6) . ?
C19 C20 1.485(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.389(6) . ?
C22 C21 1.480(5) . ?
C4 C5 1.399(5) . ?
C17 C16 1.486(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.430(6) . ?
C11 C12 1.352(6) . ?
C15 C10 1.402(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.367(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
B1 H1 1.08(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.377(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C12 H12 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C7 H7A 0.9300 . ?
C7 C6 1.392(7) . ?
C6 H6 0.9300 . ?
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
3.8714 -2.7821 -7.7105 -0.1916 -0.7961 0.5741
-3.8714 2.7821 7.7105 0.1916 0.7961 -0.5741
2.9048 -5.2980 -5.3215 -0.1041 -0.4265 0.8985
3.8002 0.8451 -8.0853 -0.2323 -0.9717 0.0425
-3.9683 0.4176 8.2553 0.2265 0.9455 -0.2338
-5.9264 2.7669 -3.8351 -0.9429 0.3328 -0.0090
6.1988 -5.1213 1.7813 0.8119 -0.3850 0.4389
3.5422 2.5855 3.5008 0.6553 -0.3136 -0.6872
0.1331 0.7518 8.9252 0.7200 0.4945 -0.4869
0.5511 -1.0244 9.3153 0.7974 0.5485 -0.2515
