#------------------------------------------------------------------------------
#$Date: 2020-04-05 12:57:03 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126047.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_7126047
loop_
_publ_author_name
'Sharma, Mahendra K.'
'Blomeyer, Sebastian'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Hinz, Alexander'
'van Gastel, Maurice'
'Ghadwal, Rajendra S.'
_publ_section_title
;
 Isolation of singlet carbene derived 2-arsa-1,3-butadiene radical cations
 and dications.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3575
_journal_page_last               3578
_journal_paper_doi               10.1039/d0cc00624f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C57 H76 As N3'
_chemical_formula_sum            'C57 H76 As N3'
_chemical_formula_weight         878.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.668(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8381(6)
_cell_length_b                   11.9051(4)
_cell_length_c                   22.8999(7)
_cell_measurement_reflns_used    7703
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      30.3870
_cell_measurement_theta_min      1.9270
_cell_volume                     5029.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -31.00   1.00  111.00    --  -23.50 -57.00-120.00   61
  2  ω    -43.00  44.00   1.00  111.00    --   26.03 -57.00  90.00   87
  3  ω    -42.00  48.00   1.00  111.00    --   26.03 -38.00 -30.00   90
  4  ω     -3.00  41.00   1.00  111.00    --   26.03  77.00-150.00   44
  5  ω      6.00  70.00   1.00  111.00    --   26.03  57.00 -30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0006576000
_diffrn_orient_matrix_UB_12      0.0427012000
_diffrn_orient_matrix_UB_13      -0.0214845000
_diffrn_orient_matrix_UB_21      0.0375973000
_diffrn_orient_matrix_UB_22      -0.0093512000
_diffrn_orient_matrix_UB_23      0.0020033000
_diffrn_orient_matrix_UB_31      -0.0079681000
_diffrn_orient_matrix_UB_32      -0.0404881000
_diffrn_orient_matrix_UB_33      -0.0231279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41417
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.156
_diffrn_reflns_theta_min         1.816
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         15892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0554
_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)+(0.0372P)²+2.8987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10560
_reflns_number_total             15892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00624f2.cif
_cod_data_source_block           compound2b
_cod_depositor_comments
'Adding full bibliography for 7126045--7126050.cif.'
_cod_database_code               7126047
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C57 H76 As N3'
_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.
;
_diffrn_oxdiff_digest_frames
;
01d2889a52d5cf42fa60ed8b8eb14f6e1100027e07b
;
_diffrn_oxdiff_digest_hkl
;
01a98ea900ea86ff40297b8ca8ea476fcdc30d
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C52(H52), C55(H55)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C48(H48), C49(H49), C50(H50)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_olex2_date_sample_data_collection 2019-09-23
_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 1.104
_oxdiff_exptl_absorpt_empirical_full_min 0.914
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'
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 0.26765(2) 0.53638(2) 0.63678(2) 0.01694(6) Uani 1 1 d . . . . .
N1 N 0.12874(9) 0.63197(15) 0.68702(8) 0.0155(4) Uani 1 1 d . . . . .
N2 N 0.11689(9) 0.48991(15) 0.74635(8) 0.0149(4) Uani 1 1 d . . . . .
N3 N 0.40036(9) 0.53068(16) 0.60349(8) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.16665(11) 0.53808(18) 0.71459(9) 0.0139(4) Uani 1 1 d . . . . .
C2 C 0.06011(11) 0.63838(19) 0.70144(10) 0.0192(5) Uani 1 1 d . . . . .
H2 H 0.025193 0.692789 0.688017 0.023 Uiso 1 1 calc R . . . .
C3 C 0.05337(11) 0.55356(19) 0.73755(10) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.013169 0.539007 0.754155 0.024 Uiso 1 1 calc R . . . .
C4 C 0.15206(11) 0.72703(18) 0.65632(9) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.19309(12) 0.81147(19) 0.68995(10) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.20182(14) 0.9121(2) 0.66114(11) 0.0271(5) Uani 1 1 d . . . . .
H6 H 0.229615 0.969167 0.682118 0.032 Uiso 1 1 calc R . . . .
C7 C 0.16977(15) 0.9286(2) 0.60174(11) 0.0296(6) Uani 1 1 d . . . . .
H7 H 0.174397 0.997452 0.583722 0.035 Uiso 1 1 calc R . . . .
C8 C 0.13122(13) 0.8434(2) 0.56946(10) 0.0254(5) Uani 1 1 d . . . . .
H8 H 0.110520 0.855140 0.529494 0.030 Uiso 1 1 calc R . . . .
C9 C 0.12244(12) 0.73936(19) 0.59549(9) 0.0196(5) Uani 1 1 d . . . . .
C10 C 0.22504(13) 0.7951(2) 0.75570(10) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.236594 0.715220 0.761979 0.028 Uiso 1 1 calc R . . . .
C11 C 0.16950(14) 0.8254(3) 0.79358(11) 0.0365(7) Uani 1 1 d . . . . .
H11A H 0.158245 0.903958 0.789297 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.189282 0.808888 0.834689 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.126146 0.782214 0.780517 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.29501(14) 0.8613(2) 0.77701(11) 0.0310(6) Uani 1 1 d . . . . .
H12A H 0.327269 0.848991 0.750110 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.317730 0.836603 0.816243 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.283967 0.939922 0.778046 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.08289(12) 0.6456(2) 0.55717(10) 0.0238(5) Uani 1 1 d . . . . .
H13 H 0.086538 0.577694 0.581767 0.029 Uiso 1 1 calc R . . . .
C14 C 0.00230(14) 0.6730(3) 0.53621(12) 0.0378(7) Uani 1 1 d . . . . .
H14A H -0.020104 0.679423 0.570170 0.057 Uiso 1 1 calc GR . . . .
H14B H -0.020766 0.613989 0.510655 0.057 Uiso 1 1 calc GR . . . .
H14C H -0.002733 0.742655 0.514665 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.11868(13) 0.6209(2) 0.50425(10) 0.0272(5) Uani 1 1 d . . . . .
H15A H 0.114637 0.685562 0.478765 0.041 Uiso 1 1 calc GR . . . .
H15B H 0.094933 0.558123 0.482202 0.041 Uiso 1 1 calc GR . . . .
H15C H 0.168939 0.603366 0.518566 0.041 Uiso 1 1 calc GR . . . .
C16 C 0.12001(10) 0.38160(18) 0.77425(9) 0.0148(4) Uani 1 1 d . . . . .
C17 C 0.12615(11) 0.37612(19) 0.83634(9) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.12974(12) 0.2694(2) 0.86239(10) 0.0229(5) Uani 1 1 d . . . . .
H18 H 0.133426 0.263145 0.903377 0.027 Uiso 1 1 calc R . . . .
C19 C 0.12792(12) 0.1733(2) 0.82859(11) 0.0243(5) Uani 1 1 d . . . . .
H19 H 0.132524 0.103337 0.847027 0.029 Uiso 1 1 calc R . . . .
C20 C 0.11926(12) 0.1807(2) 0.76733(11) 0.0235(5) Uani 1 1 d . . . . .
H20 H 0.117303 0.115227 0.744893 0.028 Uiso 1 1 calc R . . . .
C21 C 0.11341(11) 0.28457(19) 0.73852(10) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.12697(14) 0.4798(2) 0.87456(10) 0.0264(5) Uani 1 1 d . . . . .
H22 H 0.133074 0.545225 0.850091 0.032 Uiso 1 1 calc R . . . .
C23 C 0.05441(15) 0.4926(3) 0.89467(12) 0.0391(7) Uani 1 1 d . . . . .
H23A H 0.015399 0.490323 0.860458 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.053585 0.563144 0.914841 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.048881 0.432400 0.921274 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.18897(15) 0.4802(3) 0.92927(11) 0.0398(7) Uani 1 1 d . . . . .
H24A H 0.181782 0.420767 0.955789 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.189834 0.551025 0.949469 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.234194 0.469181 0.916863 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.09661(12) 0.2939(2) 0.67085(10) 0.0219(5) Uani 1 1 d . . . . .
H25 H 0.124240 0.357339 0.659697 0.026 Uiso 1 1 calc R . . . .
C26 C 0.01547(13) 0.3189(2) 0.64870(11) 0.0332(6) Uani 1 1 d . . . . .
H26A H -0.012741 0.259038 0.660558 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.005136 0.324861 0.606017 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.003401 0.388232 0.665721 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.11682(13) 0.1890(2) 0.63925(11) 0.0294(6) Uani 1 1 d . . . . .
H27A H 0.166156 0.168826 0.655668 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.111617 0.204238 0.597431 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.085382 0.128241 0.644823 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.23351(11) 0.49854(18) 0.70909(9) 0.0152(4) Uani 1 1 d . . . . .
C29 C 0.26574(11) 0.40002(19) 0.74439(9) 0.0169(4) Uani 1 1 d . . . . .
C30 C 0.28478(12) 0.4035(2) 0.80620(10) 0.0218(5) Uani 1 1 d . . . . .
H30 H 0.276773 0.468747 0.826227 0.026 Uiso 1 1 calc R . . . .
C31 C 0.31576(12) 0.3103(2) 0.83868(11) 0.0282(6) Uani 1 1 d . . . . .
H31 H 0.328132 0.314022 0.880063 0.034 Uiso 1 1 calc R . . . .
C32 C 0.32817(12) 0.2127(2) 0.80981(12) 0.0287(6) Uani 1 1 d . . . . .
H32 H 0.347978 0.150322 0.831627 0.034 Uiso 1 1 calc R . . . .
C33 C 0.31091(12) 0.2083(2) 0.74815(11) 0.0251(5) Uani 1 1 d . . . . .
H33 H 0.319971 0.143286 0.728347 0.030 Uiso 1 1 calc R . . . .
C34 C 0.28030(11) 0.30028(19) 0.71616(10) 0.0199(5) Uani 1 1 d . . . . .
H34 H 0.268969 0.296273 0.674757 0.024 Uiso 1 1 calc R . . . .
C35 C 0.36846(11) 0.53058(18) 0.65262(9) 0.0158(4) Uani 1 1 d . . . . .
C36 C 0.42966(11) 0.53464(18) 0.70868(9) 0.0161(4) Uani 1 1 d . . . . .
C37 C 0.49540(12) 0.5708(2) 0.68221(10) 0.0208(5) Uani 1 1 d . . . . .
H37A H 0.500621 0.651887 0.683788 0.025 Uiso 1 1 calc R . . . .
H37B H 0.539527 0.537504 0.704728 0.025 Uiso 1 1 calc R . . . .
C38 C 0.48152(11) 0.5302(2) 0.61736(9) 0.0196(4) Uani 1 1 d . . . . .
C39 C 0.41146(12) 0.62160(19) 0.75279(10) 0.0219(5) Uani 1 1 d . . . . .
H39A H 0.405427 0.694544 0.733560 0.026 Uiso 1 1 calc R . . . .
H39B H 0.365796 0.601516 0.763414 0.026 Uiso 1 1 calc R . . . .
C40 C 0.47017(14) 0.6299(2) 0.80972(11) 0.0306(6) Uani 1 1 d . . . . .
H40A H 0.514700 0.657472 0.799757 0.037 Uiso 1 1 calc R . . . .
H40B H 0.455042 0.683220 0.836815 0.037 Uiso 1 1 calc R . . . .
C41 C 0.48425(15) 0.5163(2) 0.84049(11) 0.0322(6) Uani 1 1 d . . . . .
H41A H 0.523611 0.523241 0.874884 0.039 Uiso 1 1 calc R . . . .
H41B H 0.441298 0.492463 0.854402 0.039 Uiso 1 1 calc R . . . .
C42 C 0.50374(13) 0.4283(2) 0.79814(10) 0.0263(5) Uani 1 1 d . . . . .
H42A H 0.509421 0.355805 0.817849 0.032 Uiso 1 1 calc R . . . .
H42B H 0.549520 0.447949 0.787593 0.032 Uiso 1 1 calc R . . . .
C43 C 0.44444(11) 0.42062(18) 0.74129(9) 0.0176(4) Uani 1 1 d . . . . .
H43A H 0.399982 0.393913 0.751737 0.021 Uiso 1 1 calc R . . . .
H43B H 0.458988 0.366191 0.714447 0.021 Uiso 1 1 calc R . . . .
C44 C 0.51016(13) 0.4121(2) 0.60983(11) 0.0277(5) Uani 1 1 d . . . . .
H44A H 0.487230 0.359531 0.631899 0.041 Uiso 1 1 calc GR . . . .
H44B H 0.561637 0.410477 0.624489 0.041 Uiso 1 1 calc GR . . . .
H44C H 0.499616 0.392002 0.568371 0.041 Uiso 1 1 calc GR . . . .
C45 C 0.51500(13) 0.6077(2) 0.57731(10) 0.0279(5) Uani 1 1 d . . . . .
H45A H 0.492469 0.594472 0.536395 0.042 Uiso 1 1 calc GR . . . .
H45B H 0.566018 0.592834 0.582907 0.042 Uiso 1 1 calc GR . . . .
H45C H 0.507584 0.684452 0.587387 0.042 Uiso 1 1 calc GR . . . .
C46 C 0.35899(11) 0.5251(2) 0.54342(9) 0.0185(4) Uani 1 1 d . . . . .
C47 C 0.34492(12) 0.6255(2) 0.51056(10) 0.0231(5) Uani 1 1 d . . . . .
C48 C 0.30746(13) 0.6181(2) 0.45165(11) 0.0296(6) Uani 1 1 d . . . . .
H48 H 0.298290 0.683335 0.429007 0.035 Uiso 1 1 calc R . . . .
C49 C 0.28362(13) 0.5165(2) 0.42610(11) 0.0313(6) Uani 1 1 d . . . . .
H49 H 0.259707 0.513351 0.386410 0.038 Uiso 1 1 calc R . . . .
C50 C 0.29535(13) 0.4196(2) 0.45957(10) 0.0272(5) Uani 1 1 d . . . . .
H50 H 0.277984 0.351694 0.442246 0.033 Uiso 1 1 calc R . . . .
C51 C 0.33258(12) 0.4207(2) 0.51870(10) 0.0218(5) Uani 1 1 d . . . . .
C52 C 0.36531(14) 0.7410(2) 0.53705(11) 0.0280(5) Uani 1 1 d . . . . .
H52 H 0.398263 0.730139 0.575613 0.034 Uiso 1 1 calc R . . . .
C53 C 0.29847(15) 0.8030(2) 0.54849(13) 0.0387(7) Uani 1 1 d . . . . .
H53A H 0.312599 0.875049 0.565789 0.058 Uiso 1 1 calc GR . . . .
H53B H 0.276270 0.759874 0.575387 0.058 Uiso 1 1 calc GR . . . .
H53C H 0.264529 0.812920 0.511495 0.058 Uiso 1 1 calc GR . . . .
C54 C 0.40452(16) 0.8144(2) 0.49846(13) 0.0381(7) Uani 1 1 d . . . . .
H54A H 0.446086 0.774881 0.490729 0.057 Uiso 1 1 calc GR . . . .
H54B H 0.419827 0.883110 0.519119 0.057 Uiso 1 1 calc GR . . . .
H54C H 0.372180 0.831001 0.461401 0.057 Uiso 1 1 calc GR . . . .
C55 C 0.33850(13) 0.3109(2) 0.55351(10) 0.0246(5) Uani 1 1 d . . . . .
H55 H 0.362183 0.326415 0.594900 0.030 Uiso 1 1 calc R . . . .
C56 C 0.26275(15) 0.2632(2) 0.55321(11) 0.0334(6) Uani 1 1 d . . . . .
H56A H 0.240040 0.242681 0.513260 0.050 Uiso 1 1 calc GR . . . .
H56B H 0.233915 0.319103 0.567772 0.050 Uiso 1 1 calc GR . . . .
H56C H 0.266888 0.198145 0.578411 0.050 Uiso 1 1 calc GR . . . .
C57 C 0.38319(16) 0.2223(2) 0.52843(12) 0.0349(6) Uani 1 1 d . . . . .
H57A H 0.359379 0.203185 0.488539 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.387701 0.156328 0.553021 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.430508 0.251817 0.528005 0.052 Uiso 1 1 calc GR . . . .
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'
N N 0.0061 0.0033 '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
5 0 -2 0.0131
-5 0 2 0.0131
0 0 -1 0.0425
0 0 1 0.0425
0 5 4 0.1042
0 -5 -4 0.1042
1 -3 5 0.0836
-1 3 -5 0.0836
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
C35 As1 C28 108.98(9) . . ?
C1 N1 C4 131.59(17) . . ?
C2 N1 C1 110.31(17) . . ?
C2 N1 C4 117.23(17) . . ?
C1 N2 C16 128.30(17) . . ?
C3 N2 C1 110.02(17) . . ?
C3 N2 C16 120.59(17) . . ?
C35 N3 C38 114.95(16) . . ?
C35 N3 C46 122.62(17) . . ?
C46 N3 C38 122.34(17) . . ?
N1 C1 N2 102.91(16) . . ?
C28 C1 N1 128.54(19) . . ?
C28 C1 N2 128.43(19) . . ?
N1 C2 H2 125.8 . . ?
C3 C2 N1 108.34(19) . . ?
C3 C2 H2 125.8 . . ?
N2 C3 H3 125.8 . . ?
C2 C3 N2 108.41(19) . . ?
C2 C3 H3 125.8 . . ?
C5 C4 N1 118.84(19) . . ?
C9 C4 N1 117.82(19) . . ?
C9 C4 C5 122.5(2) . . ?
C4 C5 C10 121.2(2) . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 C10 121.3(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(2) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C13 123.3(2) . . ?
C8 C9 C4 117.3(2) . . ?
C8 C9 C13 119.4(2) . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C11 110.7(2) . . ?
C5 C10 C12 113.2(2) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 110.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C14 111.4(2) . . ?
C9 C13 C15 110.9(2) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 111.12(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.68(19) . . ?
C17 C16 C21 122.0(2) . . ?
C21 C16 N2 119.22(18) . . ?
C16 C17 C22 122.5(2) . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C22 120.1(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 120.5(2) . . ?
C20 C21 C16 117.6(2) . . ?
C20 C21 C25 121.8(2) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 110.5(2) . . ?
C17 C22 C24 113.2(2) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 109.4(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 109.75(19) . . ?
C21 C25 C27 113.7(2) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 109.11(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 As1 117.74(15) . . ?
C1 C28 C29 120.19(19) . . ?
C29 C28 As1 118.52(15) . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 C34 117.4(2) . . ?
C34 C29 C28 120.93(19) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.1 . . ?
C33 C34 C29 121.8(2) . . ?
C33 C34 H34 119.1 . . ?
N3 C35 As1 115.91(14) . . ?
N3 C35 C36 107.65(16) . . ?
C36 C35 As1 136.24(15) . . ?
C35 C36 C37 101.86(16) . . ?
C35 C36 C43 113.91(17) . . ?
C37 C36 C43 110.70(17) . . ?
C39 C36 C35 109.89(17) . . ?
C39 C36 C37 111.95(18) . . ?
C39 C36 C43 108.47(17) . . ?
C36 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.38(17) . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
N3 C38 C37 99.85(16) . . ?
N3 C38 C44 110.37(19) . . ?
N3 C38 C45 113.52(18) . . ?
C44 C38 C37 113.86(19) . . ?
C45 C38 C37 112.5(2) . . ?
C45 C38 C44 106.87(19) . . ?
C36 C39 H39A 109.1 . . ?
C36 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C36 112.64(19) . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 C39 111.4(2) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 C40 111.0(2) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 C43 110.7(2) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C36 C43 H43A 109.1 . . ?
C36 C43 H43B 109.1 . . ?
C42 C43 C36 112.68(18) . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N3 118.6(2) . . ?
C47 C46 C51 121.3(2) . . ?
C51 C46 N3 120.2(2) . . ?
C46 C47 C52 123.3(2) . . ?
C48 C47 C46 117.9(2) . . ?
C48 C47 C52 118.8(2) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(2) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.2 . . ?
C49 C50 C51 121.7(2) . . ?
C51 C50 H50 119.2 . . ?
C46 C51 C55 124.21(19) . . ?
C50 C51 C46 117.7(2) . . ?
C50 C51 C55 118.0(2) . . ?
C47 C52 H52 107.6 . . ?
C47 C52 C53 110.8(2) . . ?
C47 C52 C54 113.4(2) . . ?
C53 C52 H52 107.6 . . ?
C53 C52 C54 109.5(2) . . ?
C54 C52 H52 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55 108.4 . . ?
C51 C55 C56 110.2(2) . . ?
C51 C55 C57 112.5(2) . . ?
C56 C55 H55 108.4 . . ?
C57 C55 H55 108.4 . . ?
C57 C55 C56 109.0(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
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
As1 C28 1.947(2) . ?
As1 C35 1.861(2) . ?
N1 C1 1.406(3) . ?
N1 C2 1.400(3) . ?
N1 C4 1.447(3) . ?
N2 C1 1.419(3) . ?
N2 C3 1.396(3) . ?
N2 C16 1.435(3) . ?
N3 C35 1.379(3) . ?
N3 C38 1.497(3) . ?
N3 C46 1.439(3) . ?
C1 C28 1.374(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.327(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(3) . ?
C4 C9 1.400(3) . ?
C5 C6 1.393(3) . ?
C5 C10 1.517(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(3) . ?
C9 C13 1.518(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.531(3) . ?
C10 C12 1.528(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.532(3) . ?
C13 C15 1.530(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.405(3) . ?
C16 C21 1.406(3) . ?
C17 C18 1.400(3) . ?
C17 C22 1.511(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(3) . ?
C21 C25 1.522(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.536(4) . ?
C22 C24 1.530(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.539(3) . ?
C25 C27 1.529(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.483(3) . ?
C29 C30 1.389(3) . ?
C29 C34 1.405(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.543(3) . ?
C36 C37 1.546(3) . ?
C36 C39 1.533(3) . ?
C36 C43 1.547(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.533(3) . ?
C38 C44 1.529(3) . ?
C38 C45 1.524(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.533(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.523(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.522(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.537(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.409(3) . ?
C46 C51 1.414(3) . ?
C47 C48 1.393(3) . ?
C47 C52 1.520(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.379(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.378(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.393(3) . ?
C51 C55 1.523(3) . ?
C52 H52 0.9800 . ?
C52 C53 1.527(3) . ?
C52 C54 1.534(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9800 . ?
C55 C56 1.534(3) . ?
C55 C57 1.532(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
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
As1 C28 C29 C30 137.10(18) . . . . ?
As1 C28 C29 C34 -40.9(3) . . . . ?
As1 C35 C36 C37 -158.88(19) . . . . ?
As1 C35 C36 C39 -40.1(3) . . . . ?
As1 C35 C36 C43 81.9(3) . . . . ?
N1 C1 C28 As1 -24.3(3) . . . . ?
N1 C1 C28 C29 177.3(2) . . . . ?
N1 C2 C3 N2 -0.9(3) . . . . ?
N1 C4 C5 C6 -166.8(2) . . . . ?
N1 C4 C5 C10 11.5(3) . . . . ?
N1 C4 C9 C8 165.07(19) . . . . ?
N1 C4 C9 C13 -15.8(3) . . . . ?
N2 C1 C28 As1 151.04(17) . . . . ?
N2 C1 C28 C29 -7.4(3) . . . . ?
N2 C16 C17 C18 -179.43(18) . . . . ?
N2 C16 C17 C22 2.2(3) . . . . ?
N2 C16 C21 C20 177.79(18) . . . . ?
N2 C16 C21 C25 -5.3(3) . . . . ?
N3 C35 C36 C37 15.5(2) . . . . ?
N3 C35 C36 C39 134.37(19) . . . . ?
N3 C35 C36 C43 -103.7(2) . . . . ?
N3 C46 C47 C48 177.34(19) . . . . ?
N3 C46 C47 C52 -5.7(3) . . . . ?
N3 C46 C51 C50 -177.48(19) . . . . ?
N3 C46 C51 C55 6.1(3) . . . . ?
C1 N1 C2 C3 0.8(2) . . . . ?
C1 N1 C4 C5 -74.9(3) . . . . ?
C1 N1 C4 C9 115.5(2) . . . . ?
C1 N2 C3 C2 0.7(2) . . . . ?
C1 N2 C16 C17 117.0(2) . . . . ?
C1 N2 C16 C21 -66.0(3) . . . . ?
C1 C28 C29 C30 -64.6(3) . . . . ?
C1 C28 C29 C34 117.4(2) . . . . ?
C2 N1 C1 N2 -0.4(2) . . . . ?
C2 N1 C1 C28 175.9(2) . . . . ?
C2 N1 C4 C5 93.2(2) . . . . ?
C2 N1 C4 C9 -76.3(3) . . . . ?
C3 N2 C1 N1 -0.2(2) . . . . ?
C3 N2 C1 C28 -176.5(2) . . . . ?
C3 N2 C16 C17 -76.2(2) . . . . ?
C3 N2 C16 C21 100.8(2) . . . . ?
C4 N1 C1 N2 168.4(2) . . . . ?
C4 N1 C1 C28 -15.3(4) . . . . ?
C4 N1 C2 C3 -169.76(19) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C4 C5 C10 C11 -85.2(3) . . . . ?
C4 C5 C10 C12 150.8(2) . . . . ?
C4 C9 C13 C14 113.0(2) . . . . ?
C4 C9 C13 C15 -122.7(2) . . . . ?
C5 C4 C9 C8 -4.1(3) . . . . ?
C5 C4 C9 C13 175.0(2) . . . . ?
C5 C6 C7 C8 -2.8(4) . . . . ?
C6 C5 C10 C11 93.1(3) . . . . ?
C6 C5 C10 C12 -31.0(3) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 C4 2.5(3) . . . . ?
C7 C8 C9 C13 -176.7(2) . . . . ?
C8 C9 C13 C14 -67.9(3) . . . . ?
C8 C9 C13 C15 56.4(3) . . . . ?
C9 C4 C5 C6 2.2(3) . . . . ?
C9 C4 C5 C10 -179.4(2) . . . . ?
C10 C5 C6 C7 -177.0(2) . . . . ?
C16 N2 C1 N1 167.72(19) . . . . ?
C16 N2 C1 C28 -8.5(3) . . . . ?
C16 N2 C3 C2 -168.28(19) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C16 C17 C22 C23 105.8(2) . . . . ?
C16 C17 C22 C24 -131.1(2) . . . . ?
C16 C21 C25 C26 -77.6(3) . . . . ?
C16 C21 C25 C27 159.85(19) . . . . ?
C17 C16 C21 C20 -5.3(3) . . . . ?
C17 C16 C21 C25 171.63(19) . . . . ?
C17 C18 C19 C20 -2.8(3) . . . . ?
C18 C17 C22 C23 -72.6(3) . . . . ?
C18 C17 C22 C24 50.5(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C16 2.9(3) . . . . ?
C19 C20 C21 C25 -174.0(2) . . . . ?
C20 C21 C25 C26 99.2(2) . . . . ?
C20 C21 C25 C27 -23.4(3) . . . . ?
C21 C16 C17 C18 3.6(3) . . . . ?
C21 C16 C17 C22 -174.8(2) . . . . ?
C22 C17 C18 C19 178.9(2) . . . . ?
C28 As1 C35 N3 166.15(16) . . . . ?
C28 As1 C35 C36 -19.8(2) . . . . ?
C28 C29 C30 C31 -179.3(2) . . . . ?
C28 C29 C34 C33 179.3(2) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C29 C34 C33 1.3(3) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C32 C33 C34 C29 0.0(3) . . . . ?
C34 C29 C30 C31 -1.3(3) . . . . ?
C35 N3 C38 C37 -18.9(2) . . . . ?
C35 N3 C38 C44 101.3(2) . . . . ?
C35 N3 C38 C45 -138.8(2) . . . . ?
C35 N3 C46 C47 98.8(2) . . . . ?
C35 N3 C46 C51 -80.4(3) . . . . ?
C35 C36 C37 C38 -27.4(2) . . . . ?
C35 C36 C39 C40 179.94(18) . . . . ?
C35 C36 C43 C42 -177.93(18) . . . . ?
C36 C37 C38 N3 27.8(2) . . . . ?
C36 C37 C38 C44 -89.7(2) . . . . ?
C36 C37 C38 C45 148.52(19) . . . . ?
C36 C39 C40 C41 -56.4(3) . . . . ?
C37 C36 C39 C40 -67.6(2) . . . . ?
C37 C36 C43 C42 68.0(2) . . . . ?
C38 N3 C35 As1 177.87(15) . . . . ?
C38 N3 C35 C36 2.2(2) . . . . ?
C38 N3 C46 C47 -84.9(3) . . . . ?
C38 N3 C46 C51 95.8(2) . . . . ?
C39 C36 C37 C38 -144.72(19) . . . . ?
C39 C36 C43 C42 -55.2(2) . . . . ?
C39 C40 C41 C42 55.6(3) . . . . ?
C40 C41 C42 C43 -55.6(3) . . . . ?
C41 C42 C43 C36 56.6(3) . . . . ?
C43 C36 C37 C38 94.1(2) . . . . ?
C43 C36 C39 C40 54.8(2) . . . . ?
C46 N3 C35 As1 -5.6(3) . . . . ?
C46 N3 C35 C36 178.70(19) . . . . ?
C46 N3 C38 C37 164.6(2) . . . . ?
C46 N3 C38 C44 -75.3(3) . . . . ?
C46 N3 C38 C45 44.7(3) . . . . ?
C46 C47 C48 C49 1.0(3) . . . . ?
C46 C47 C52 C53 -104.5(3) . . . . ?
C46 C47 C52 C54 131.9(2) . . . . ?
C46 C51 C55 C56 119.7(2) . . . . ?
C46 C51 C55 C57 -118.5(2) . . . . ?
C47 C46 C51 C50 3.3(3) . . . . ?
C47 C46 C51 C55 -173.1(2) . . . . ?
C47 C48 C49 C50 1.5(4) . . . . ?
C48 C47 C52 C53 72.4(3) . . . . ?
C48 C47 C52 C54 -51.2(3) . . . . ?
C48 C49 C50 C51 -1.6(4) . . . . ?
C49 C50 C51 C46 -0.7(3) . . . . ?
C49 C50 C51 C55 175.9(2) . . . . ?
C50 C51 C55 C56 -56.7(3) . . . . ?
C50 C51 C55 C57 65.1(3) . . . . ?
C51 C46 C47 C48 -3.4(3) . . . . ?
C51 C46 C47 C52 173.5(2) . . . . ?
C52 C47 C48 C49 -176.1(2) . . . . ?
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
4.9925 0.0027 -2.0155 0.0467 0.1836 0.0067
-4.9925 -0.0027 2.0155 -0.0467 -0.1836 -0.0067
-0.0015 -0.0001 -0.9966 0.0214 -0.0021 0.0231
0.0015 0.0001 0.9966 -0.0214 0.0021 -0.0231
0.0060 4.9979 3.9885 0.1277 -0.0385 -0.2946
-0.0060 -4.9979 -3.9885 -0.1277 0.0385 0.2946
1.0066 -2.9973 4.9775 -0.2343 0.0758 -0.0018
-1.0066 2.9973 -4.9775 0.2343 -0.0758 0.0018
