# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2069506'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H31 As B N7 O2 W'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5457(3)
_cell_length_b                   10.9949(3)
_cell_length_c                   14.6439(4)
_cell_angle_alpha                98.025(3)
_cell_angle_beta                 95.841(2)
_cell_angle_gamma                115.100(3)
_cell_volume                     1497.81(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12616
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6480
_cell_measurement_theta_min      5.9760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
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

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.061
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5925
_reflns_number_total             6058
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.060
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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 . . ?


_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_X
_database_code_depnum_ccdc_archive 'CCDC 2074686'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 As N'
_chemical_formula_sum            'C14 H10 As N'
_chemical_formula_weight         267.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H10 As N'
_chemical_oxdiff_usercomment     c/h
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'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6500(3)
_cell_length_b                   6.7526(2)
_cell_length_c                   14.8906(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.826(2)
_cell_angle_gamma                90
_cell_volume                     1142.18(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1864
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.3100
_cell_measurement_theta_min      4.3760
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    3.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82290
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 1 0.0222
-7 0 -1 0.0130
0 4 0 0.0905
-1 -4 0 0.1866
6 0 -8 0.0129
-6 0 8 0.0129
5 0 6 0.0148
-5 0 -6 0.0148

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.026
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
7.1638 -0.0290 1.0093 -0.2316 -0.9700 -0.0739
-7.1470 0.2862 -1.0117 0.2301 0.9641 0.1323
0.0631 4.3806 -0.0734 -0.0190 -0.0697 0.9974
-0.6849 -4.3622 -0.0145 0.0391 0.1537 -0.9873
5.6817 0.1457 -7.8228 0.7261 -0.6876 0.0090
-5.6817 -0.1457 7.8228 -0.7261 0.6876 -0.0090
4.9866 -0.3046 5.6467 -0.6817 -0.7194 -0.1330
-4.9866 0.3046 -5.6467 0.6817 0.7194 0.1330

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3192
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.720
_diffrn_reflns_theta_min         4.377
_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 0.990
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -21.00   1.00    2.00    --  -36.03 -57.00 120.00   82
  2  ω    -84.00 -44.00   1.00    2.00    --  -36.03 125.00-180.00   40
  3  ω   -107.00 -15.00   1.00    2.00    --  -36.03 -19.00-180.00   92
  4  ω     53.00 127.00   1.00    8.00    --  105.15 -30.00 -60.00   74
  5  ω     37.00 106.00   1.00    8.00    --  105.15 -95.00-180.00   69
  6  ω     84.00 127.00   1.00    8.00    --  105.15 -30.00  30.00   43
  7  ω    142.00 175.00   1.00    8.00    --  105.15  30.00 150.00   33
  8  ω     85.00 129.00   1.00    8.00    --  105.15  30.00 150.00   44
  9  ω     36.00  71.00   1.00    8.00    --  105.15 -30.00  30.00   35
 10  ω     38.00 127.00   1.00    8.00    --  105.15 -77.00  30.00   89
;
_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      -0.0174765000
_diffrn_orient_matrix_UB_12      -0.0058633000
_diffrn_orient_matrix_UB_13      -0.1056143000
_diffrn_orient_matrix_UB_21      -0.1340857000
_diffrn_orient_matrix_UB_22      -0.0141454000
_diffrn_orient_matrix_UB_23      -0.0097559000
_diffrn_orient_matrix_UB_31      -0.0089175000
_diffrn_orient_matrix_UB_32      0.2277547000
_diffrn_orient_matrix_UB_33      -0.0033904000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1881
_reflns_number_total             2108
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.066
_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)+(0.0322P)²+0.0843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0695
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C7(H7), C6(H6), C13(H13), C5(H5), C11(H11), C12(H12)
2.b :
 C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
As1 As 0.68159(2) 0.84828(3) 0.48103(2) 0.02403(10) Uani 1 1 d . . . . .
N1 N 0.72777(17) 0.4076(3) 0.42422(14) 0.0231(4) Uani 1 1 d . . . . .
C9 C 0.80939(19) 0.4750(3) 0.50113(14) 0.0210(4) Uani 1 1 d . . . . .
C14 C 0.8036(2) 0.6648(3) 0.53702(15) 0.0221(4) Uani 1 1 d . . . . .
C8 C 0.61054(19) 0.4642(3) 0.39777(14) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.5716(2) 0.6509(3) 0.41888(15) 0.0223(4) Uani 1 1 d . . . . .
C1 C 0.7442(2) 0.9168(3) 0.37580(16) 0.0255(5) Uani 1 1 d . . . . .
C10 C 0.9007(2) 0.3482(4) 0.54358(17) 0.0271(5) Uani 1 1 d . . . . .
H10 H 0.906436 0.222028 0.519881 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4518(2) 0.6977(4) 0.39238(17) 0.0305(5) Uani 1 1 d . . . . .
H4 H 0.425715 0.820524 0.407932 0.037 Uiso 1 1 calc R . . . .
C7 C 0.5287(2) 0.3314(4) 0.34713(16) 0.0274(5) Uani 1 1 d . . . . .
H7 H 0.553662 0.207931 0.331379 0.033 Uiso 1 1 calc R . . . .
C2 C 0.7776(3) 0.9813(4) 0.31152(18) 0.0326(6) Uani 1 1 d . . . . .
H2 H 0.803597 1.031601 0.261386 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4106(2) 0.3826(4) 0.32025(17) 0.0345(6) Uani 1 1 d . . . . .
H6 H 0.357168 0.293655 0.286224 0.041 Uiso 1 1 calc R . . . .
C13 C 0.8857(2) 0.7226(4) 0.61605(16) 0.0316(5) Uani 1 1 d . . . . .
H13 H 0.880089 0.847834 0.640758 0.038 Uiso 1 1 calc R . . . .
C5 C 0.3720(2) 0.5655(5) 0.34386(17) 0.0348(6) Uani 1 1 d . . . . .
H5 H 0.292578 0.598415 0.326946 0.042 Uiso 1 1 calc R . . . .
C11 C 0.9825(2) 0.4105(5) 0.62074(18) 0.0361(6) Uani 1 1 d . . . . .
H11 H 1.043454 0.326095 0.647980 0.043 Uiso 1 1 calc R . . . .
C12 C 0.9747(2) 0.5970(5) 0.65791(17) 0.0380(6) Uani 1 1 d . . . . .
H12 H 1.028988 0.636862 0.710482 0.046 Uiso 1 1 calc R . . . .
H1 H 0.743(2) 0.301(4) 0.4093(19) 0.021(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
As1 C14 1.930(2) . ?
As1 C3 1.936(2) . ?
As1 C1 1.926(2) . ?
N1 C9 1.393(3) . ?
N1 C8 1.388(3) . ?
N1 H1 0.79(3) . ?
C9 C14 1.396(3) . ?
C9 C10 1.402(3) . ?
C14 C13 1.397(3) . ?
C8 C3 1.400(3) . ?
C8 C7 1.401(3) . ?
C3 C4 1.400(3) . ?
C1 C2 1.193(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(4) . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(4) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9300 . ?

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
C14 As1 C3 96.35(10) . . ?
C1 As1 C14 97.46(9) . . ?
C1 As1 C3 96.12(10) . . ?
C9 N1 H1 112(2) . . ?
C8 N1 C9 126.33(19) . . ?
C8 N1 H1 116(2) . . ?
N1 C9 C14 122.2(2) . . ?
N1 C9 C10 118.9(2) . . ?
C14 C9 C10 119.0(2) . . ?
C9 C14 As1 121.17(17) . . ?
C9 C14 C13 119.8(2) . . ?
C13 C14 As1 119.02(18) . . ?
N1 C8 C3 122.1(2) . . ?
N1 C8 C7 119.1(2) . . ?
C3 C8 C7 118.8(2) . . ?
C8 C3 As1 120.96(17) . . ?
C8 C3 C4 119.5(2) . . ?
C4 C3 As1 119.51(18) . . ?
C2 C1 As1 172.1(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C1 C2 H2 180.0 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?


_ins_header                      
;
TITL BF145A_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  11.649974   6.752625  14.890593  90.0000 102.8265  90.0000
ZERR    4.00   0.000309   0.000151   0.000362   0.0000   0.0025   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N As
UNIT 56.00 40.00 4.00 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 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.731
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WCAsC4Ph4
_database_code_depnum_ccdc_archive 'CCDC 2076338'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H42 As B N6 O2 W, 0.5(C6 H14)'
_chemical_formula_sum            'C49 H49 As B N6 O2 W'
_chemical_formula_weight         1023.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.967(8)
_cell_length_b                   10.063(2)
_cell_length_c                   28.004(6)
_cell_angle_alpha                90
_cell_angle_beta                 130.88(3)
_cell_angle_gamma                90
_cell_volume                     8942(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    764
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      17.03
_cell_measurement_theta_min      2.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  0.4346
_exptl_absorpt_correction_T_min  0.2993
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58300
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.454
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710762
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6266
_reflns_number_total             8947
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8947
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H15(0.068) H24(0.071) H13(0.069) H9(0.071) H12(0.072) H31(0.078)
 H34(0.075) H44(0.072) H11(0.075) H37A(0.095) H37B(0.095) H37C(0.095)
 H39(0.071) H16(0.081) H32A(0.103) H32B(0.103) H32C(0.103) H42A(0.099)
 H42B(0.099) H42C(0.099) H46A(0.101) H46B(0.101) H46C(0.101) H27(0.067)
 H10(0.071) H36A(0.098) H36B(0.098) H36C(0.098) H41A(0.092) H41B(0.092)
 H41C(0.092) H23(0.081) H28(0.074) H30(0.092) H19(0.078) H17(0.089) H29(0.085)
 H20(0.076) H22(0.087) H18(0.089) H21(0.099) H49A(0.121) H49B(0.121)
 H47A(0.179) H47B(0.179) H47C(0.179) H48A(0.143) H48B(0.143)
 Fixed X: H15(0.320913) H24(0.406129) H13(0.23917) H9(0.270056) H12(0.172255)
 H31(0.380208) H34(0.455047) H44(0.380304) H11(0.153421) H37A(0.26108)
 H37B(0.231611) H37C(0.279506) H39(0.215021) H16(0.304397) H32A(0.430781)
 H32B(0.470399) H32C(0.465675) H42A(0.408794) H42B(0.390142) H42C(0.360745)
 H46A(0.330852) H46B(0.369502) H46C(0.376577) H27(0.460209) H10(0.202917)
 H36A(0.406971) H36B(0.415653) H36C(0.369611) H41A(0.266639) H41B(0.224212)
 H41C(0.264193) H23(0.455325) H28(0.516191) H30(0.436288) H19(0.321483)
 H17(0.296619) H29(0.504555) H20(0.409584) H22(0.478968) H18(0.303816)
 H21(0.458521) H49A(0.478924) H49B(0.527339) H47A(0.451848) H47B(0.482821)
 H47C(0.47025) H48A(0.536705) H48B(0.517248)
 Fixed Y: H15(0.436157) H24(0.814166) H13(0.623762) H9(0.74446) H12(0.577422)
 H31(1.115949) H34(1.047342) H44(0.390845) H11(0.611542) H37A(0.981337)
 H37B(1.076592) H37C(1.110899) H39(0.967526) H16(0.229002) H32A(1.175765)
 H32B(1.171183) H32C(1.067823) H42A(0.623896) H42B(0.479638) H42C(0.601635)
 H46A(0.478622) H46B(0.386523) H46C(0.525899) H27(0.811638) H10(0.696792)
 H36A(0.764552) H36B(0.903719) H36C(0.863428) H41A(0.894633) H41B(0.836964)
 H41C(0.745923) H23(0.708992) H28(0.958965) H30(1.262625) H19(0.586554)
 H17(0.199918) H29(1.180128) H20(0.501787) H22(0.500195) H18(0.38055)
 H21(0.397088) H49A(1.425852) H49B(1.416351) H47A(1.631335) H47B(1.748062)
 H47C(1.719427) H48A(1.63938) H48B(1.547774)
 Fixed Z: H15(0.490567) H24(0.71033) H13(0.46968) H9(0.367794) H12(0.378266)
 H31(0.572722) H34(0.341817) H44(0.38824) H11(0.281) H37A(0.342636)
 H37B(0.284624) H37C(0.337681) H39(0.18434) H16(0.504425) H32A(0.433953)
 H32B(0.439403) H32C(0.47631) H42A(0.504211) H42B(0.486083) H42C(0.46738)
 H46A(0.23302) H46B(0.281921) H46C(0.265172) H27(0.663668) H10(0.276197)
 H36A(0.250042) H36B(0.235401) H36C(0.204481) H41A(0.13297) H41B(0.111193)
 H41C(0.147019) H23(0.807018) H28(0.712709) H30(0.619619) H19(0.623303)
 H17(0.577897) H29(0.688816) H20(0.624222) H22(0.812404) H18(0.636269)
 H21(0.720879) H49A(0.444704) H49B(0.501995) H47A(0.373723) H47B(0.392145)
 H47C(0.432967) H48A(0.481161) H48B(0.422482)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36509(2) 0.90345(3) 0.40794(2) 0.05168(12) Uani 1 1 d . . . . .
As2 As 0.32556(2) 0.90869(7) 0.49432(3) 0.05236(19) Uani 1 1 d . . . . .
N3 N 0.30751(17) 0.9115(5) 0.3081(2) 0.0498(13) Uani 1 1 d . . . . .
N6 N 0.35774(16) 0.6694(6) 0.3261(3) 0.0518(13) Uani 1 1 d . . . . .
N4 N 0.30550(17) 0.8550(6) 0.2613(3) 0.0535(13) Uani 1 1 d . . . . .
O2 O 0.36610(19) 1.2034(6) 0.4401(3) 0.0778(15) Uani 1 1 d . . . . .
N5 N 0.36510(16) 0.6969(6) 0.3808(3) 0.0530(13) Uani 1 1 d . . . . .
N2 N 0.38160(17) 0.8826(6) 0.3110(3) 0.0530(14) Uani 1 1 d . . . . .
N1 N 0.39557(17) 0.9489(6) 0.3650(3) 0.0548(14) Uani 1 1 d . . . . .
O1 O 0.45589(16) 0.8716(7) 0.5414(2) 0.0791(17) Uani 1 1 d . . . . .
C5 C 0.3315(2) 0.6676(7) 0.5439(3) 0.0518(15) Uani 1 1 d . . . . .
C15 C 0.3175(2) 0.4252(7) 0.5200(3) 0.0570(17) Uani 1 1 d . . . . .
H15 H 0.320913 0.436157 0.490567 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3658(2) 1.0947(8) 0.4265(4) 0.0592(17) Uani 1 1 d . . . . .
C14 C 0.3224(2) 0.5333(7) 0.5545(3) 0.0531(16) Uani 1 1 d . . . . .
C24 C 0.4167(2) 0.7313(8) 0.7121(3) 0.0593(17) Uani 1 1 d . . . . .
H24 H 0.406129 0.814166 0.710330 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4136(2) 0.9482(7) 0.6130(3) 0.0523(16) Uani 1 1 d . . . . .
C4 C 0.30476(18) 0.7311(7) 0.4872(3) 0.0503(15) Uani 1 1 d . . . . .
C13 C 0.2320(2) 0.6391(7) 0.4309(3) 0.0573(17) Uani 1 1 d . . . . .
H13 H 0.239170 0.623762 0.469680 0.069 Uiso 1 1 calc R U . . .
C8 C 0.26228(19) 0.6908(7) 0.4293(3) 0.0515(15) Uani 1 1 d . . . . .
C9 C 0.2504(2) 0.7110(7) 0.3701(3) 0.0588(17) Uani 1 1 d . . . . .
H9 H 0.270056 0.744460 0.367794 0.071 Uiso 1 1 calc R U . . .
C40 C 0.2667(2) 0.8742(7) 0.2044(3) 0.0525(16) Uani 1 1 d . . . . .
C7 C 0.3769(2) 0.8577(8) 0.5784(3) 0.0533(16) Uani 1 1 d . . . . .
C6 C 0.3719(2) 0.7354(7) 0.5942(3) 0.0529(15) Uani 1 1 d . . . . .
C12 C 0.1920(2) 0.6108(7) 0.3762(4) 0.0598(18) Uani 1 1 d . . . . .
H12 H 0.172255 0.577422 0.378266 0.072 Uiso 1 1 calc R U . . .
C31 C 0.4076(2) 1.0832(8) 0.6007(4) 0.0652(19) Uani 1 1 d . . . . .
H31 H 0.380208 1.115949 0.572722 0.078 Uiso 1 1 calc R U . . .
C45 C 0.3639(2) 0.5386(8) 0.3236(3) 0.0565(16) Uani 1 1 d . . . . .
C34 C 0.4347(2) 1.0065(8) 0.3407(3) 0.0622(18) Uani 1 1 d . . . . .
H34 H 0.455047 1.047342 0.341817 0.075 Uiso 1 1 calc R U . . .
C44 C 0.3747(2) 0.4803(8) 0.3773(4) 0.0598(17) Uani 1 1 d . . . . .
H44 H 0.380304 0.390845 0.388240 0.072 Uiso 1 1 calc R U . . .
C11 C 0.1806(2) 0.6314(7) 0.3179(4) 0.0626(19) Uani 1 1 d . . . . .
H11 H 0.153421 0.611542 0.281000 0.075 Uiso 1 1 calc R U . . .
C1 C 0.3448(2) 0.8869(7) 0.4482(3) 0.0588(18) Uani 1 1 d . . . . .
C43 C 0.3753(2) 0.5822(7) 0.4115(3) 0.0571(18) Uani 1 1 d . . . . .
C25 C 0.4035(2) 0.6705(8) 0.6567(3) 0.0571(17) Uani 1 1 d . . . . .
C37 C 0.2595(2) 1.0401(8) 0.3142(4) 0.0635(18) Uani 1 1 d . . . . .
H37A H 0.261080 0.981337 0.342636 0.095 Uiso 1 1 calc R U . . .
H37B H 0.231611 1.076592 0.284624 0.095 Uiso 1 1 calc R U . . .
H37C H 0.279506 1.110899 0.337681 0.095 Uiso 1 1 calc R U . . .
C35 C 0.4054(2) 0.9157(7) 0.2974(3) 0.0564(17) Uani 1 1 d . . . . .
C39 C 0.2431(2) 0.9421(8) 0.2148(3) 0.0589(18) Uani 1 1 d . . . . .
H39 H 0.215021 0.967526 0.184340 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3077(2) 0.3007(8) 0.5283(3) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.304397 0.229002 0.504425 0.081 Uiso 1 1 calc R U . . .
C2 C 0.4229(2) 0.8847(8) 0.4929(4) 0.0611(19) Uani 1 1 d . . . . .
C32 C 0.4508(2) 1.1185(8) 0.4381(4) 0.069(2) Uani 1 1 d . . . . .
H32A H 0.430781 1.175765 0.433953 0.103 Uiso 1 1 calc R U . . .
H32B H 0.470399 1.171183 0.439403 0.103 Uiso 1 1 calc R U . . .
H32C H 0.465675 1.067823 0.476310 0.103 Uiso 1 1 calc R U . . .
C33 C 0.42796(19) 1.0260(7) 0.3827(3) 0.0541(16) Uani 1 1 d . . . . .
C42 C 0.3846(2) 0.5708(8) 0.4728(4) 0.066(2) Uani 1 1 d . . . . .
H42A H 0.408794 0.623896 0.504211 0.099 Uiso 1 1 calc R U . . .
H42B H 0.390142 0.479638 0.486083 0.099 Uiso 1 1 calc R U . . .
H42C H 0.360745 0.601635 0.467380 0.099 Uiso 1 1 calc R U . . .
C46 C 0.3598(2) 0.4769(8) 0.2712(4) 0.0674(19) Uani 1 1 d . . . . .
H46A H 0.330852 0.478622 0.233020 0.101 Uiso 1 1 calc R U . . .
H46B H 0.369502 0.386523 0.281921 0.101 Uiso 1 1 calc R U . . .
H46C H 0.376577 0.525899 0.265172 0.101 Uiso 1 1 calc R U . . .
C27 C 0.4550(2) 0.9020(8) 0.6549(3) 0.0556(17) Uani 1 1 d . . . . .
H27 H 0.460209 0.811638 0.663668 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2102(2) 0.6823(7) 0.3151(3) 0.0591(17) Uani 1 1 d . . . . .
H10 H 0.202917 0.696792 0.276197 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2693(2) 0.9655(8) 0.2795(3) 0.0555(16) Uani 1 1 d . . . . .
C36 C 0.3988(2) 0.8564(9) 0.2417(3) 0.0654(19) Uani 1 1 d . . . . .
H36A H 0.406971 0.764552 0.250042 0.098 Uiso 1 1 calc R U . . .
H36B H 0.415653 0.903719 0.235401 0.098 Uiso 1 1 calc R U . . .
H36C H 0.369611 0.863428 0.204481 0.098 Uiso 1 1 calc R U . . .
C41 C 0.2544(2) 0.8345(8) 0.1436(3) 0.0613(18) Uani 1 1 d . . . . .
H41A H 0.266639 0.894633 0.132970 0.092 Uiso 1 1 calc R U . . .
H41B H 0.224212 0.836964 0.111193 0.092 Uiso 1 1 calc R U . . .
H41C H 0.264193 0.745923 0.147019 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4458(2) 0.6668(9) 0.7702(3) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.455325 0.708992 0.807018 0.081 Uiso 1 1 calc R U . . .
C28 C 0.4887(2) 0.9906(8) 0.6838(3) 0.0618(18) Uani 1 1 d . . . . .
H28 H 0.516191 0.958965 0.712709 0.074 Uiso 1 1 calc R U . . .
C30 C 0.4412(3) 1.1723(9) 0.6287(4) 0.076(2) Uani 1 1 d . . . . .
H30 H 0.436288 1.262625 0.619619 0.092 Uiso 1 1 calc R U . . .
C19 C 0.3177(2) 0.5151(9) 0.5990(3) 0.0649(19) Uani 1 1 d . . . . .
H19 H 0.321483 0.586554 0.623303 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3029(3) 0.2835(9) 0.5719(4) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.296619 0.199918 0.577897 0.089 Uiso 1 1 calc R U . . .
C29 C 0.4818(3) 1.1228(9) 0.6701(4) 0.071(2) Uani 1 1 d . . . . .
H29 H 0.504555 1.180128 0.688816 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4189(2) 0.5441(8) 0.6609(4) 0.0636(18) Uani 1 1 d . . . . .
H20 H 0.409584 0.501787 0.624222 0.076 Uiso 1 1 calc R U . . .
C22 C 0.4605(2) 0.5430(9) 0.7736(4) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.478968 0.500195 0.812404 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3076(3) 0.3916(9) 0.6073(4) 0.074(2) Uani 1 1 d . . . . .
H18 H 0.303816 0.380550 0.636269 0.089 Uiso 1 1 calc R U . . .
B1 B 0.3442(2) 0.7826(9) 0.2788(4) 0.0553(18) Uani 1 1 d . . . . .
C21 C 0.4478(3) 0.4800(10) 0.7186(4) 0.083(3) Uani 1 1 d . . . . .
H21 H 0.458521 0.397088 0.720879 0.099 Uiso 1 1 calc R U . . .
C49 C 0.5035(3) 1.4765(12) 0.4786(5) 0.101(3) Uani 1 1 d . . . . .
H49A H 0.478924 1.425852 0.444704 0.121 Uiso 1 1 calc R U . . .
H49B H 0.527339 1.416351 0.501995 0.121 Uiso 1 1 calc R U . . .
C47 C 0.4761(3) 1.6797(13) 0.4083(5) 0.119(4) Uani 1 1 d . . . . .
H47A H 0.451848 1.631335 0.373723 0.179 Uiso 1 1 calc R U . . .
H47B H 0.482821 1.748062 0.392145 0.179 Uiso 1 1 calc R U . . .
H47C H 0.470250 1.719427 0.432967 0.179 Uiso 1 1 calc R U . . .
C48 C 0.5118(4) 1.5892(13) 0.4478(6) 0.119(4) Uani 1 1 d . . . . .
H48A H 0.536705 1.639380 0.481161 0.143 Uiso 1 1 calc R U . . .
H48B H 0.517248 1.547774 0.422482 0.143 Uiso 1 1 calc R U . . .
H1 H 0.3388(19) 0.745(6) 0.239(3) 0.047(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.195(5) . ?
W1 N5 2.213(6) . ?
W1 N1 2.304(5) . ?
W1 C3 1.989(9) . ?
W1 C1 1.810(7) . ?
W1 C2 2.006(8) . ?
As2 C4 1.941(7) . ?
As2 C7 1.951(7) . ?
As2 C1 1.933(7) . ?
N3 N4 1.379(8) . ?
N3 C38 1.353(8) . ?
N6 N5 1.378(7) . ?
N6 C45 1.352(9) . ?
N6 B1 1.546(10) . ?
N4 C40 1.354(8) . ?
N4 B1 1.540(10) . ?
O2 C3 1.155(9) . ?
N5 C43 1.331(8) . ?
N2 N1 1.382(8) . ?
N2 C35 1.326(9) . ?
N2 B1 1.560(10) . ?
N1 C33 1.347(9) . ?
O1 C2 1.149(9) . ?
C5 C14 1.488(10) . ?
C5 C4 1.363(9) . ?
C5 C6 1.482(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(10) . ?
C15 C16 1.385(10) . ?
C14 C19 1.392(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.402(10) . ?
C24 C23 1.399(10) . ?
C26 C7 1.479(10) . ?
C26 C31 1.383(10) . ?
C26 C27 1.394(10) . ?
C4 C8 1.479(8) . ?
C13 H13 0.9300 . ?
C13 C8 1.399(9) . ?
C13 C12 1.373(10) . ?
C8 C9 1.401(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(9) . ?
C40 C39 1.382(10) . ?
C40 C41 1.474(9) . ?
C7 C6 1.370(10) . ?
C6 C25 1.485(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.400(11) . ?
C45 C44 1.384(10) . ?
C45 C46 1.497(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.365(10) . ?
C34 C33 1.391(10) . ?
C44 H44 0.9300 . ?
C44 C43 1.392(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.396(10) . ?
C43 C42 1.495(10) . ?
C25 C20 1.396(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.482(10) . ?
C35 C36 1.515(10) . ?
C39 H39 0.9300 . ?
C39 C38 1.392(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C33 1.499(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.398(10) . ?
C10 H10 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.365(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.382(12) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(12) . ?
C29 H29 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.391(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.408(12) . ?
C18 H18 0.9300 . ?
B1 H1 1.05(6) . ?
C21 H21 0.9300 . ?
C49 C49 1.485(19) 5_686 ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.596(16) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.459(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

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 N5 81.1(2) . . ?
N3 W1 N1 81.5(2) . . ?
N5 W1 N1 83.2(2) . . ?
C3 W1 N3 96.5(3) . . ?
C3 W1 N5 174.4(3) . . ?
C3 W1 N1 91.5(3) . . ?
C3 W1 C2 88.9(3) . . ?
C1 W1 N3 102.8(2) . . ?
C1 W1 N5 103.5(3) . . ?
C1 W1 N1 172.4(3) . . ?
C1 W1 C3 81.9(3) . . ?
C1 W1 C2 87.1(3) . . ?
C2 W1 N3 169.2(2) . . ?
C2 W1 N5 92.7(3) . . ?
C2 W1 N1 89.1(2) . . ?
C4 As2 C7 87.1(3) . . ?
C1 As2 C4 100.6(3) . . ?
C1 As2 C7 99.4(3) . . ?
N4 N3 W1 121.8(4) . . ?
C38 N3 W1 131.2(5) . . ?
C38 N3 N4 107.0(5) . . ?
N5 N6 B1 119.6(6) . . ?
C45 N6 N5 110.0(5) . . ?
C45 N6 B1 130.4(6) . . ?
N3 N4 B1 119.8(5) . . ?
C40 N4 N3 109.7(5) . . ?
C40 N4 B1 130.4(6) . . ?
N6 N5 W1 121.3(4) . . ?
C43 N5 W1 131.7(5) . . ?
C43 N5 N6 106.7(6) . . ?
N1 N2 B1 119.4(5) . . ?
C35 N2 N1 109.5(6) . . ?
C35 N2 B1 131.1(6) . . ?
N2 N1 W1 119.4(4) . . ?
C33 N1 W1 133.9(5) . . ?
C33 N1 N2 106.5(5) . . ?
C4 C5 C14 122.4(6) . . ?
C4 C5 C6 116.7(6) . . ?
C6 C5 C14 120.8(6) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(7) . . ?
C16 C15 H15 119.4 . . ?
O2 C3 W1 175.7(7) . . ?
C15 C14 C5 120.9(6) . . ?
C15 C14 C19 118.7(7) . . ?
C19 C14 C5 120.3(7) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(8) . . ?
C31 C26 C7 120.0(6) . . ?
C31 C26 C27 117.4(7) . . ?
C27 C26 C7 122.5(7) . . ?
C5 C4 As2 109.9(5) . . ?
C5 C4 C8 129.1(6) . . ?
C8 C4 As2 120.3(5) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C8 121.0(7) . . ?
C13 C8 C4 122.4(6) . . ?
C13 C8 C9 117.8(6) . . ?
C9 C8 C4 119.8(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 H9 119.4 . . ?
N4 C40 C39 107.3(6) . . ?
N4 C40 C41 124.3(6) . . ?
C39 C40 C41 128.3(6) . . ?
C26 C7 As2 118.8(5) . . ?
C6 C7 As2 110.2(5) . . ?
C6 C7 C26 130.9(6) . . ?
C5 C6 C25 120.1(6) . . ?
C7 C6 C5 115.3(6) . . ?
C7 C6 C25 124.7(6) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C26 C31 H31 118.7 . . ?
C26 C31 C30 122.5(8) . . ?
C30 C31 H31 118.7 . . ?
N6 C45 C44 107.1(6) . . ?
N6 C45 C46 123.5(7) . . ?
C44 C45 C46 129.4(7) . . ?
C35 C34 H34 126.8 . . ?
C35 C34 C33 106.5(6) . . ?
C33 C34 H34 126.8 . . ?
C45 C44 H44 126.9 . . ?
C45 C44 C43 106.3(7) . . ?
C43 C44 H44 126.9 . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.3(7) . . ?
C10 C11 H11 120.4 . . ?
W1 C1 As2 167.9(4) . . ?
N5 C43 C44 110.0(6) . . ?
N5 C43 C42 122.6(7) . . ?
C44 C43 C42 127.4(7) . . ?
C24 C25 C6 120.9(7) . . ?
C20 C25 C24 118.5(6) . . ?
C20 C25 C6 120.5(6) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
N2 C35 C34 108.8(6) . . ?
N2 C35 C36 122.2(6) . . ?
C34 C35 C36 129.0(7) . . ?
C40 C39 H39 126.5 . . ?
C40 C39 C38 107.1(6) . . ?
C38 C39 H39 126.5 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(8) . . ?
C17 C16 H16 120.1 . . ?
O1 C2 W1 178.8(7) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
N1 C33 C34 108.8(6) . . ?
N1 C33 C32 123.0(6) . . ?
C34 C33 C32 128.2(6) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(7) . . ?
C28 C27 H27 119.8 . . ?
C9 C10 C11 119.9(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N3 C38 C37 123.0(6) . . ?
N3 C38 C39 108.8(6) . . ?
C39 C38 C37 128.1(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.1(7) . . ?
C22 C23 H23 119.5 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(7) . . ?
C29 C28 H28 119.6 . . ?
C31 C30 H30 120.8 . . ?
C29 C30 C31 118.4(8) . . ?
C29 C30 H30 120.8 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(8) . . ?
C18 C19 H19 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(8) . . ?
C18 C17 H17 120.0 . . ?
C28 C29 C30 120.5(8) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C20 H20 119.2 . . ?
C21 C20 C25 121.7(8) . . ?
C21 C20 H20 119.2 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.3(7) . . ?
C21 C22 H22 119.9 . . ?
C19 C18 C17 119.8(8) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N6 B1 N2 108.3(6) . . ?
N6 B1 H1 110(3) . . ?
N4 B1 N6 109.8(6) . . ?
N4 B1 N2 109.3(6) . . ?
N4 B1 H1 112(3) . . ?
N2 B1 H1 106(3) . . ?
C20 C21 C22 118.6(9) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C49 C49 H49A 108.3 5_686 . ?
C49 C49 H49B 108.3 5_686 . ?
C49 C49 C48 116.0(13) 5_686 . ?
H49A C49 H49B 107.4 . . ?
C48 C49 H49A 108.3 . . ?
C48 C49 H49B 108.3 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C47 C48 C49 112.0(10) . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?

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
W1 N3 N4 C40 -180.0(4) . . . . ?
W1 N3 N4 B1 0.6(8) . . . . ?
W1 N3 C38 C37 2.8(10) . . . . ?
W1 N3 C38 C39 -179.2(5) . . . . ?
W1 N5 C43 C44 -173.3(4) . . . . ?
W1 N5 C43 C42 8.4(10) . . . . ?
W1 N1 C33 C34 175.1(5) . . . . ?
W1 N1 C33 C32 -6.6(11) . . . . ?
As2 C4 C8 C13 -125.6(6) . . . . ?
As2 C4 C8 C9 50.7(8) . . . . ?
As2 C7 C6 C5 4.6(7) . . . . ?
As2 C7 C6 C25 -175.2(5) . . . . ?
N3 W1 C1 As2 -100.5(19) . . . . ?
N3 N4 C40 C39 -1.0(8) . . . . ?
N3 N4 C40 C41 175.8(6) . . . . ?
N3 N4 B1 N6 57.4(8) . . . . ?
N3 N4 B1 N2 -61.2(8) . . . . ?
N6 N5 C43 C44 -0.1(7) . . . . ?
N6 N5 C43 C42 -178.4(6) . . . . ?
N6 C45 C44 C43 -1.1(7) . . . . ?
N4 N3 C38 C37 -177.6(6) . . . . ?
N4 N3 C38 C39 0.4(8) . . . . ?
N4 C40 C39 C38 1.3(8) . . . . ?
N5 W1 C1 As2 175.8(18) . . . . ?
N5 N6 C45 C44 1.2(7) . . . . ?
N5 N6 C45 C46 -178.0(6) . . . . ?
N5 N6 B1 N4 -53.4(8) . . . . ?
N5 N6 B1 N2 65.9(7) . . . . ?
N2 N1 C33 C34 -0.9(8) . . . . ?
N2 N1 C33 C32 177.4(6) . . . . ?
N1 N2 C35 C34 -1.7(8) . . . . ?
N1 N2 C35 C36 178.3(6) . . . . ?
N1 N2 B1 N6 -61.9(8) . . . . ?
N1 N2 B1 N4 57.8(8) . . . . ?
C5 C14 C19 C18 177.4(7) . . . . ?
C5 C4 C8 C13 43.4(11) . . . . ?
C5 C4 C8 C9 -140.3(7) . . . . ?
C5 C6 C25 C24 -120.3(7) . . . . ?
C5 C6 C25 C20 56.2(9) . . . . ?
C15 C14 C19 C18 -1.4(11) . . . . ?
C15 C16 C17 C18 0.6(12) . . . . ?
C3 W1 C1 As2 -5.6(18) . . . . ?
C14 C5 C4 As2 175.3(5) . . . . ?
C14 C5 C4 C8 5.4(11) . . . . ?
C14 C5 C6 C7 179.1(6) . . . . ?
C14 C5 C6 C25 -1.1(9) . . . . ?
C14 C15 C16 C17 -0.4(11) . . . . ?
C14 C19 C18 C17 1.6(12) . . . . ?
C24 C25 C20 C21 -2.1(11) . . . . ?
C24 C23 C22 C21 2.6(12) . . . . ?
C26 C7 C6 C5 -173.5(6) . . . . ?
C26 C7 C6 C25 6.7(11) . . . . ?
C26 C31 C30 C29 0.0(13) . . . . ?
C26 C27 C28 C29 -2.1(11) . . . . ?
C4 C5 C14 C15 60.8(9) . . . . ?
C4 C5 C14 C19 -118.0(8) . . . . ?
C4 C5 C6 C7 2.4(9) . . . . ?
C4 C5 C6 C25 -177.8(6) . . . . ?
C4 C8 C9 C10 -175.9(7) . . . . ?
C13 C8 C9 C10 0.6(10) . . . . ?
C13 C12 C11 C10 -0.4(11) . . . . ?
C8 C13 C12 C11 0.7(11) . . . . ?
C8 C9 C10 C11 -0.3(11) . . . . ?
C40 N4 B1 N6 -121.8(7) . . . . ?
C40 N4 B1 N2 119.5(7) . . . . ?
C40 C39 C38 N3 -1.0(8) . . . . ?
C40 C39 C38 C37 176.9(7) . . . . ?
C7 C26 C31 C30 -175.5(7) . . . . ?
C7 C26 C27 C28 176.4(6) . . . . ?
C7 C6 C25 C24 59.5(9) . . . . ?
C7 C6 C25 C20 -124.0(8) . . . . ?
C6 C5 C14 C15 -115.6(7) . . . . ?
C6 C5 C14 C19 65.5(9) . . . . ?
C6 C5 C4 As2 -8.1(7) . . . . ?
C6 C5 C4 C8 -178.0(6) . . . . ?
C6 C25 C20 C21 -178.7(7) . . . . ?
C12 C13 C8 C4 175.6(7) . . . . ?
C12 C13 C8 C9 -0.7(10) . . . . ?
C12 C11 C10 C9 0.2(11) . . . . ?
C31 C26 C7 As2 26.9(9) . . . . ?
C31 C26 C7 C6 -155.2(8) . . . . ?
C31 C26 C27 C28 1.2(10) . . . . ?
C31 C30 C29 C28 -0.9(13) . . . . ?
C45 N6 N5 W1 173.4(4) . . . . ?
C45 N6 N5 C43 -0.7(7) . . . . ?
C45 N6 B1 N4 126.1(7) . . . . ?
C45 N6 B1 N2 -114.6(7) . . . . ?
C45 C44 C43 N5 0.8(8) . . . . ?
C45 C44 C43 C42 179.0(7) . . . . ?
C25 C24 C23 C22 -2.5(11) . . . . ?
C25 C20 C21 C22 2.2(12) . . . . ?
C35 N2 N1 W1 -175.1(4) . . . . ?
C35 N2 N1 C33 1.6(7) . . . . ?
C35 N2 B1 N6 115.1(8) . . . . ?
C35 N2 B1 N4 -125.3(7) . . . . ?
C35 C34 C33 N1 0.0(8) . . . . ?
C35 C34 C33 C32 -178.2(7) . . . . ?
C16 C15 C14 C5 -178.0(6) . . . . ?
C16 C15 C14 C19 0.8(10) . . . . ?
C16 C17 C18 C19 -1.2(13) . . . . ?
C2 W1 C1 As2 83.7(19) . . . . ?
C33 C34 C35 N2 1.1(8) . . . . ?
C33 C34 C35 C36 -178.9(7) . . . . ?
C46 C45 C44 C43 177.9(7) . . . . ?
C27 C26 C7 As2 -148.1(5) . . . . ?
C27 C26 C7 C6 29.8(11) . . . . ?
C27 C26 C31 C30 -0.2(12) . . . . ?
C27 C28 C29 C30 1.9(12) . . . . ?
C38 N3 N4 C40 0.4(7) . . . . ?
C38 N3 N4 B1 -179.0(6) . . . . ?
C41 C40 C39 C38 -175.4(7) . . . . ?
C23 C24 C25 C6 178.7(6) . . . . ?
C23 C24 C25 C20 2.1(10) . . . . ?
C23 C22 C21 C20 -2.5(12) . . . . ?
B1 N6 N5 W1 -7.0(7) . . . . ?
B1 N6 N5 C43 178.9(6) . . . . ?
B1 N6 C45 C44 -178.4(6) . . . . ?
B1 N6 C45 C46 2.5(10) . . . . ?
B1 N4 C40 C39 178.3(7) . . . . ?
B1 N4 C40 C41 -4.9(12) . . . . ?
B1 N2 N1 W1 2.5(8) . . . . ?
B1 N2 N1 C33 179.1(6) . . . . ?
B1 N2 C35 C34 -178.8(7) . . . . ?
B1 N2 C35 C36 1.1(12) . . . . ?
C49 C49 C48 C47 -61.6(16) 5_686 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_164_scale
_database_code_depnum_ccdc_archive 'CCDC 2084057'
loop_
_audit_author_name
_audit_author_address
'Ryan M. Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 As'
_chemical_formula_sum            'C30 H21 As'
_chemical_formula_weight         456.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H21As1
_chemical_oxdiff_usercomment     DCM/MeOH
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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.0571(2)
_cell_length_b                   6.08720(10)
_cell_length_c                   20.2253(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.4510(10)
_cell_angle_gamma                90
_cell_volume                     2198.34(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8305
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.5580
_cell_measurement_theta_min      4.6550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67384
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 6 0.0375
-8 0 -6 0.0354
-2 -4 0 0.2170
1 4 0 0.3000
6 0 -13 0.0315
-8 0 12 0.0148

_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.071
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
8.0163 -0.1307 6.3881 0.2279 0.9555 0.1872
-8.0499 -0.0299 -6.3560 -0.2296 -0.9621 -0.1470
-1.9518 -3.8907 -0.1226 -0.0731 -0.2961 0.9523
1.1883 3.9311 -0.4961 0.0515 0.2056 -0.9773
6.3315 -0.0462 -12.9177 0.8483 -0.5184 -0.1078
-8.3294 -0.1638 12.1732 -0.9345 0.3302 0.1331

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.738
_diffrn_reflns_theta_min         4.453
_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 0.999
_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    -66.00 -39.00   1.00    2.00    --  -37.08 115.00 -17.00   27
  2  ω   -103.00 -43.00   1.00    2.00    --  -37.08 -57.00-120.00   60
  3  ω     46.00  83.00   1.00    2.00    --   37.08-125.00   0.00   37
  4  ω     21.00 101.00   1.00    2.00    --   37.08  38.00-120.00   80
  5  ω    -16.00  42.00   1.00    2.00    --   37.08 -77.00 150.00   58
  6  ω     11.00  61.00   1.00    2.00    --   37.08 -99.00  60.00   50
  7  ω    -27.00  54.00   1.00    2.00    --   37.08 -57.00  90.00   81
  8  ω     97.00 147.00   1.00    6.00    --  111.00  38.00 -60.00   50
  9  ω     56.00  91.00   1.00    6.00    --  111.00 -92.00-120.00   35
 10  ω    108.00 134.00   1.00    6.00    --  111.00 111.00  30.00   26
 11  ω     66.00 119.00   1.00    6.00    --  111.00 -57.00-167.44   53
 12  ω     55.00  81.00   1.00    6.00    --  111.00 -92.00   0.00   26
 13  ω     42.00  76.00   1.00    6.00    --  111.00 -25.00  60.00   34
 14  ω    111.00 136.00   1.00    6.00    --  111.00 -25.00  60.00   25
 15  ω     45.00  92.00   1.00    6.00    --  111.00 -92.00  60.00   47
 16  ω     60.00  93.00   1.00    6.00    --  111.00 -92.00 120.00   33
 17  ω     64.00 102.00   1.00    6.00    --  111.00 -92.00 -60.00   38
 18  ω    142.00 178.00   1.00    6.00    --  111.00  77.00-180.00   36
 19  ω    146.00 172.00   1.00    6.00    --  111.00  38.00 -30.00   26
 20  ω     43.00 111.00   1.00    6.00    --  111.00 -38.00 120.00   68
 21  ω     61.00  86.00   1.00    6.00    --  111.00 -92.00 -30.00   25
 22  ω    103.00 165.00   1.00    6.00    --  111.00  77.00-120.00   62
 23  ω     99.00 133.00   1.00    6.00    --  111.00  38.00 -30.00   34
 24  ω     61.00 105.00   1.00    6.00    --  111.00 -92.00-150.00   44
 25  ω    136.00 162.00   1.00    6.00    --  111.00  64.00-150.00   26
 26  ω     73.00  98.00   1.00    6.00    --  111.00 -42.00-167.12   25
 27  ω     95.00 121.00   1.00    6.00    --  111.00 -77.00-150.00   26
 28  ω     75.00 172.00   1.00    6.00    --  111.00  12.00-150.00   97
 29  ω     79.00 105.00   1.00    6.00    --  111.00 -50.00-120.00   26
 30  ω     54.00 106.00   1.00    6.00    --  111.00 -50.00  90.00   52
;
_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      0.0579550000
_diffrn_orient_matrix_UB_12      -0.0091047000
_diffrn_orient_matrix_UB_13      -0.0372330000
_diffrn_orient_matrix_UB_21      0.0633001000
_diffrn_orient_matrix_UB_22      0.0421245000
_diffrn_orient_matrix_UB_23      0.0710052000
_diffrn_orient_matrix_UB_31      0.0085718000
_diffrn_orient_matrix_UB_32      -0.2494968000
_diffrn_orient_matrix_UB_33      0.0134391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4153
_reflns_number_total             4440
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+1.8345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H00A), C18(H00B), C26(H00C), C14(H00D), C20(H00E), C12(H00F), C16(H00G),
 C21(H00H), C17(H00I), C15(H00K), C30(H00L), C10(H00M), C9(H00N), C8(H00O),
 C11(H00P), C27(H00Q), C28(H00R), C22(H00S), C29(H00T), C23(H00U)
2.b :
 C2(H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
As1 As 0.29080(2) 0.31846(3) 0.43075(2) 0.02040(9) Uani 1 1 d . . . . .
C6 C 0.21702(10) 0.5460(3) 0.38818(10) 0.0196(4) Uani 1 1 d . . . . .
C5 C 0.21673(10) 0.5934(3) 0.32271(9) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.32151(10) 0.3447(3) 0.34880(9) 0.0175(3) Uani 1 1 d . . . . .
C25 C 0.16723(10) 0.6215(3) 0.42537(9) 0.0201(4) Uani 1 1 d . . . . .
C7 C 0.38452(10) 0.2095(3) 0.34621(10) 0.0188(4) Uani 1 1 d . . . . .
C4 C 0.27598(10) 0.4867(3) 0.30142(9) 0.0167(3) Uani 1 1 d . . . . .
C19 C 0.15664(10) 0.7278(3) 0.27123(9) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.28131(10) 0.5304(3) 0.23058(9) 0.0173(3) Uani 1 1 d . . . . .
C24 C 0.16907(11) 0.9412(3) 0.25327(10) 0.0224(4) Uani 1 1 d . . . . .
H00A H 0.216218 1.004045 0.273600 0.027 Uiso 1 1 calc R . . . .
C18 C 0.30678(11) 0.7329(3) 0.21515(11) 0.0235(4) Uani 1 1 d . . . . .
H00B H 0.319421 0.843766 0.248918 0.028 Uiso 1 1 calc R . . . .
C26 C 0.15157(11) 0.4800(4) 0.47311(10) 0.0257(4) Uani 1 1 d . . . . .
H00C H 0.170460 0.337687 0.478536 0.031 Uiso 1 1 calc R . . . .
C14 C 0.26414(11) 0.3663(3) 0.17957(10) 0.0235(4) Uani 1 1 d . . . . .
H00D H 0.247653 0.230249 0.189127 0.028 Uiso 1 1 calc R . . . .
C20 C 0.08525(11) 0.6384(3) 0.24127(11) 0.0234(4) Uani 1 1 d . . . . .
H00E H 0.075859 0.496828 0.253311 0.028 Uiso 1 1 calc R . . . .
C12 C 0.42918(11) 0.2694(3) 0.30656(10) 0.0228(4) Uani 1 1 d . . . . .
H00F H 0.418704 0.397745 0.279918 0.027 Uiso 1 1 calc R . . . .
C16 C 0.29526(12) 0.6058(4) 0.09901(11) 0.0305(5) Uani 1 1 d . . . . .
H00G H 0.299146 0.631283 0.055081 0.037 Uiso 1 1 calc R . . . .
C21 C 0.02778(11) 0.7595(4) 0.19341(11) 0.0304(4) Uani 1 1 d . . . . .
H00H H -0.019756 0.698499 0.173799 0.036 Uiso 1 1 calc R . . . .
C17 C 0.31330(12) 0.7696(4) 0.14977(12) 0.0292(4) Uani 1 1 d . . . . .
H00I H 0.329920 0.905174 0.139974 0.035 Uiso 1 1 calc R . . . .
C1 C 0.36842(12) 0.4967(4) 0.49135(10) 0.0281(4) Uani 1 1 d . . . . .
C15 C 0.27135(13) 0.4035(4) 0.11447(11) 0.0304(5) Uani 1 1 d . . . . .
H00K H 0.260055 0.291789 0.081011 0.036 Uiso 1 1 calc R . . . .
C30 C 0.13727(11) 0.8335(3) 0.41806(11) 0.0247(4) Uani 1 1 d . . . . .
H00L H 0.146420 0.931329 0.386703 0.030 Uiso 1 1 calc R . . . .
C10 C 0.50610(12) -0.0532(4) 0.34695(11) 0.0304(4) Uani 1 1 d . . . . .
H00M H 0.546354 -0.139863 0.347131 0.036 Uiso 1 1 calc R . . . .
C9 C 0.46302(13) -0.1140(4) 0.38652(12) 0.0309(5) Uani 1 1 d . . . . .
H00N H 0.474290 -0.241787 0.413393 0.037 Uiso 1 1 calc R . . . .
C8 C 0.40281(12) 0.0158(3) 0.38616(11) 0.0256(4) Uani 1 1 d . . . . .
H00O H 0.374137 -0.026671 0.412916 0.031 Uiso 1 1 calc R . . . .
C11 C 0.48909(12) 0.1373(4) 0.30701(11) 0.0283(4) Uani 1 1 d . . . . .
H00P H 0.517966 0.177513 0.280209 0.034 Uiso 1 1 calc R . . . .
C27 C 0.10856(13) 0.5469(4) 0.51254(11) 0.0326(5) Uani 1 1 d . . . . .
H00Q H 0.099167 0.450180 0.544065 0.039 Uiso 1 1 calc R . . . .
C28 C 0.07977(12) 0.7577(4) 0.50475(12) 0.0326(5) Uani 1 1 d . . . . .
H00R H 0.051186 0.803880 0.531172 0.039 Uiso 1 1 calc R . . . .
C22 C 0.04098(12) 0.9693(4) 0.17495(11) 0.0311(5) Uani 1 1 d . . . . .
H00S H 0.002704 1.048817 0.142366 0.037 Uiso 1 1 calc R . . . .
C29 C 0.09381(12) 0.8991(4) 0.45741(12) 0.0300(4) Uani 1 1 d . . . . .
H00T H 0.073938 1.040336 0.451728 0.036 Uiso 1 1 calc R . . . .
C23 C 0.11162(12) 1.0614(4) 0.20519(11) 0.0282(4) Uani 1 1 d . . . . .
H00U H 0.120582 1.203578 0.193308 0.034 Uiso 1 1 calc R . . . .
C2 C 0.41939(14) 0.5960(4) 0.53022(12) 0.0395(6) Uani 1 1 d . . . . .
H00V H 0.459544 0.674252 0.560844 0.047 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
As1 C6 1.9471(18) . ?
As1 C3 1.9477(18) . ?
As1 C1 1.897(2) . ?
C6 C5 1.353(3) . ?
C6 C25 1.475(2) . ?
C5 C4 1.491(2) . ?
C5 C19 1.494(2) . ?
C3 C7 1.472(2) . ?
C3 C4 1.355(3) . ?
C25 C26 1.401(3) . ?
C25 C30 1.398(3) . ?
C7 C12 1.406(3) . ?
C7 C8 1.403(3) . ?
C4 C13 1.495(2) . ?
C19 C24 1.391(3) . ?
C19 C20 1.392(3) . ?
C13 C18 1.400(3) . ?
C13 C14 1.390(3) . ?
C24 C23 1.391(3) . ?
C18 C17 1.389(3) . ?
C26 C27 1.389(3) . ?
C14 C15 1.389(3) . ?
C20 C21 1.392(3) . ?
C12 C11 1.394(3) . ?
C16 C17 1.385(3) . ?
C16 C15 1.386(3) . ?
C21 C22 1.378(3) . ?
C1 C2 1.181(3) . ?
C30 C29 1.393(3) . ?
C10 C9 1.382(3) . ?
C10 C11 1.386(3) . ?
C9 C8 1.391(3) . ?
C27 C28 1.383(3) . ?
C28 C29 1.382(3) . ?
C22 C23 1.387(3) . ?

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
C6 As1 C3 87.16(8) . . ?
C1 As1 C6 99.11(8) . . ?
C1 As1 C3 96.00(8) . . ?
C5 C6 As1 109.87(13) . . ?
C5 C6 C25 130.47(17) . . ?
C25 C6 As1 119.33(13) . . ?
C6 C5 C4 116.43(16) . . ?
C6 C5 C19 122.61(16) . . ?
C4 C5 C19 120.72(15) . . ?
C7 C3 As1 118.42(13) . . ?
C4 C3 As1 110.21(13) . . ?
C4 C3 C7 131.32(17) . . ?
C26 C25 C6 119.33(18) . . ?
C30 C25 C6 123.04(18) . . ?
C30 C25 C26 117.56(18) . . ?
C12 C7 C3 122.63(17) . . ?
C8 C7 C3 119.43(17) . . ?
C8 C7 C12 117.92(18) . . ?
C5 C4 C13 120.75(15) . . ?
C3 C4 C5 115.86(16) . . ?
C3 C4 C13 123.34(16) . . ?
C24 C19 C5 122.30(16) . . ?
C24 C19 C20 118.73(17) . . ?
C20 C19 C5 118.96(17) . . ?
C18 C13 C4 121.01(16) . . ?
C14 C13 C4 120.43(17) . . ?
C14 C13 C18 118.50(17) . . ?
C19 C24 C23 120.63(18) . . ?
C17 C18 C13 120.47(19) . . ?
C27 C26 C25 121.7(2) . . ?
C15 C14 C13 120.72(19) . . ?
C19 C20 C21 120.50(19) . . ?
C11 C12 C7 120.28(19) . . ?
C17 C16 C15 119.22(19) . . ?
C22 C21 C20 120.3(2) . . ?
C16 C17 C18 120.6(2) . . ?
C2 C1 As1 175.9(2) . . ?
C16 C15 C14 120.5(2) . . ?
C29 C30 C25 120.46(19) . . ?
C9 C10 C11 119.77(19) . . ?
C10 C9 C8 120.0(2) . . ?
C9 C8 C7 121.3(2) . . ?
C10 C11 C12 120.7(2) . . ?
C28 C27 C26 119.8(2) . . ?
C29 C28 C27 119.48(19) . . ?
C21 C22 C23 119.72(19) . . ?
C28 C29 C30 121.0(2) . . ?
C22 C23 C24 120.06(19) . . ?


_ins_header                      
;
TITL RMK_164_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  19.057070   6.087223  20.225266  90.0000 110.4510  90.0000
ZERR    4.00   0.000238   0.000054   0.000243   0.0000   0.0014   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H As
UNIT 120.00 84.00 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 1.639
_oxdiff_exptl_absorpt_empirical_full_min 0.554
