#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:53:06 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714781.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_7714781
loop_
_publ_author_name
'Sumida, Akifumi'
'Onishi, Tomoharu'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 Synthesis, structures, and photophysical properties of π-extended
 arsaborins.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1706
_journal_page_last               1713
_journal_paper_doi               10.1039/d3dt03798c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H15 As'
_chemical_formula_sum            'C18 H15 As'
_chemical_formula_weight         306.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-13
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                84.333(3)
_cell_angle_beta                 80.134(3)
_cell_angle_gamma                87.199(3)
_cell_formula_units_Z            8
_cell_length_a                   10.9773(3)
_cell_length_b                   15.1163(5)
_cell_length_c                   17.7332(7)
_cell_measurement_reflns_used    7038
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.6880
_cell_measurement_theta_min      2.7860
_cell_volume                     2883.36(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  33.00   0.50    1.00    --   30.00  54.00 120.00   52
  2  ω    -71.00  33.00   0.50    1.00    --   30.00  54.00   0.00  208
  3  ω    -61.00 -35.00   0.50    1.00    --   30.00  54.00  90.00   52
  4  ω    -73.00 109.00   0.50    1.00    --   30.00  54.00-120.00  364
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002484000
_diffrn_orient_matrix_UB_12      0.0431552000
_diffrn_orient_matrix_UB_13      0.0124476000
_diffrn_orient_matrix_UB_21      -0.0220299000
_diffrn_orient_matrix_UB_22      -0.0173146000
_diffrn_orient_matrix_UB_23      0.0383018000
_diffrn_orient_matrix_UB_31      0.0618108000
_diffrn_orient_matrix_UB_32      -0.0079768000
_diffrn_orient_matrix_UB_33      0.0063492000
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.710
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.99
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0379
_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)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9320
_reflns_number_total             11776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03798c2.cif
_cod_data_source_block           triphenylarsine@100K
_cod_depositor_comments
'Adding full bibliography for 7714770--7714783.cif.'
_cod_database_code               7714781
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C18H15As1
_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.
;
_shelx_estimated_absorpt_t_max   0.540
_shelx_estimated_absorpt_t_min   0.197
_diffrn_oxdiff_digest_frames
;
01af595fe72fa3249402b98b12396ed22c0067628d8
;
_diffrn_oxdiff_digest_hkl
;
018fe1964ad2551d9303c1eb3fa3cb21f82ed0
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C14(H14), C31(H31), C10(H10), C12(H12), C45(H45),
 C13(H13), C26(H26), C29(H29), C58(H58), C11(H11), C67(H67), C30(H30), C17(H17),
  C8(H8), C23(H23), C27(H27), C44(H44), C9(H9), C15(H15), C28(H28), C36(H36),
 C32(H32), C6(H6), C68(H68), C4(H4), C49(H49), C63(H63), C69(H69), C64(H64),
 C62(H62), C7(H7), C54(H54), C59(H59), C65(H65), C50(H50), C5(H5), C72(H72),
 C33(H33), C70(H70), C66(H66), C16(H16), C60(H60), C46(H46), C43(H43), C25(H25),
  C40(H40), C47(H47), C24(H24), C48(H48), C42(H42), C52(H52), C34(H34),
 C71(H71), C35(H35), C53(H53), C61(H61), C51(H51), C41(H41)
;
_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 1.586
_oxdiff_exptl_absorpt_empirical_full_min 0.756
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.94778(3) 0.20529(2) 0.07394(2) 0.01801(8) Uani 1 1 d . . . . .
As2 As 0.56312(3) 0.29714(2) 0.90746(2) 0.01934(8) Uani 1 1 d . . . . .
As4 As 1.35849(3) 0.15077(2) 0.52511(2) 0.02045(8) Uani 1 1 d . . . . .
As3 As 0.86455(3) 0.33117(2) 0.51231(2) 0.02158(8) Uani 1 1 d . . . . .
C18 C 1.0982(3) 0.18388(18) -0.07850(17) 0.0197(6) Uani 1 1 d . . . . .
H18 H 1.153978 0.148967 -0.051422 0.024 Uiso 1 1 calc R . . . .
C3 C 0.9940(3) 0.22365(18) -0.03780(16) 0.0163(6) Uani 1 1 d . . . . .
C21 C 0.4319(3) 0.38410(18) 0.88984(16) 0.0175(6) Uani 1 1 d . . . . .
C56 C 1.2943(3) 0.05777(19) 0.60543(17) 0.0199(6) Uani 1 1 d . . . . .
C22 C 0.4165(3) 0.31534(19) 1.06178(18) 0.0210(6) Uani 1 1 d . . . . .
H22 H 0.358866 0.349988 1.036019 0.025 Uiso 1 1 calc R . . . .
C19 C 0.5212(3) 0.27814(18) 1.01930(16) 0.0175(6) Uani 1 1 d . . . . .
C37 C 0.8080(3) 0.22024(19) 0.57110(17) 0.0224(6) Uani 1 1 d . . . . .
C1 C 1.0154(3) 0.31128(18) 0.10347(17) 0.0182(6) Uani 1 1 d . . . . .
C2 C 1.0765(3) 0.11809(18) 0.09620(16) 0.0172(6) Uani 1 1 d . . . . .
C39 C 0.7981(3) 0.41436(19) 0.58797(17) 0.0220(6) Uani 1 1 d . . . . .
C55 C 1.2334(3) 0.15034(18) 0.45844(17) 0.0201(6) Uani 1 1 d . . . . .
C57 C 1.3025(3) 0.25601(19) 0.57857(17) 0.0204(6) Uani 1 1 d . . . . .
C38 C 0.7413(3) 0.35006(19) 0.44438(18) 0.0219(6) Uani 1 1 d . . . . .
C14 C 0.9127(3) 0.27458(18) -0.07869(18) 0.0206(6) Uani 1 1 d . . . . .
H14 H 0.840560 0.301672 -0.051587 0.025 Uiso 1 1 calc R . . . .
C31 C 0.3216(3) 0.36231(19) 0.86753(17) 0.0197(6) Uani 1 1 d . . . . .
H31 H 0.308570 0.302460 0.859725 0.024 Uiso 1 1 calc R . . . .
C10 C 1.2738(3) 0.07432(19) 0.13394(18) 0.0230(7) Uani 1 1 d . . . . .
H10 H 1.348781 0.089886 0.148424 0.028 Uiso 1 1 calc R . . . .
C12 C 1.1419(3) -0.03657(19) 0.10811(18) 0.0237(7) Uani 1 1 d . . . . .
H12 H 1.127036 -0.097185 0.104141 0.028 Uiso 1 1 calc R . . . .
C45 C 0.7791(3) 0.32966(19) 0.36890(17) 0.0239(7) Uani 1 1 d . . . . .
H45 H 0.860430 0.306122 0.353526 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4941(3) 0.19049(19) 0.88028(17) 0.0203(6) Uani 1 1 d . . . . .
C13 C 1.0537(3) 0.02886(19) 0.09266(17) 0.0211(6) Uani 1 1 d . . . . .
H13 H 0.977833 0.012685 0.079681 0.025 Uiso 1 1 calc R . . . .
C26 C 0.6038(3) 0.22690(19) 1.05844(19) 0.0243(7) Uani 1 1 d . . . . .
H26 H 0.675514 0.200647 1.030156 0.029 Uiso 1 1 calc R . . . .
C29 C 0.2494(3) 0.51456(19) 0.86845(18) 0.0233(7) Uani 1 1 d . . . . .
H29 H 0.187022 0.559066 0.861819 0.028 Uiso 1 1 calc R . . . .
C58 C 1.1180(3) 0.1137(2) 0.48032(18) 0.0253(7) Uani 1 1 d . . . . .
H58 H 1.093802 0.088179 0.531534 0.030 Uiso 1 1 calc R . . . .
C11 C 1.2509(3) -0.01401(19) 0.12917(18) 0.0242(7) Uani 1 1 d . . . . .
H11 H 1.310190 -0.059116 0.140394 0.029 Uiso 1 1 calc R . . . .
C67 C 1.1973(3) 0.0699(2) 0.66491(18) 0.0261(7) Uani 1 1 d . . . . .
H67 H 1.157358 0.126786 0.668812 0.031 Uiso 1 1 calc R . . . .
C30 C 0.2312(3) 0.42760(19) 0.85674(17) 0.0217(6) Uani 1 1 d . . . . .
H30 H 0.156780 0.412408 0.841286 0.026 Uiso 1 1 calc R . . . .
C17 C 1.1222(3) 0.1945(2) -0.15866(18) 0.0243(7) Uani 1 1 d . . . . .
H17 H 1.193558 0.166753 -0.185983 0.029 Uiso 1 1 calc R . . . .
C8 C 1.0024(3) 0.3207(2) 0.18193(18) 0.0242(7) Uani 1 1 d . . . . .
H8 H 0.964421 0.275407 0.218047 0.029 Uiso 1 1 calc R . . . .
C23 C 0.3951(3) 0.30239(19) 1.14162(18) 0.0245(7) Uani 1 1 d . . . . .
H23 H 0.323405 0.328491 1.170063 0.029 Uiso 1 1 calc R . . . .
C27 C 0.4497(3) 0.47196(19) 0.89963(18) 0.0226(7) Uani 1 1 d . . . . .
H27 H 0.525130 0.487987 0.913191 0.027 Uiso 1 1 calc R . . . .
C44 C 0.7182(3) 0.1694(2) 0.55248(19) 0.0263(7) Uani 1 1 d . . . . .
H44 H 0.675997 0.189675 0.511192 0.032 Uiso 1 1 calc R . . . .
C9 C 1.1869(3) 0.14024(19) 0.11752(17) 0.0203(6) Uani 1 1 d . . . . .
H9 H 1.202815 0.200819 0.120847 0.024 Uiso 1 1 calc R . . . .
C15 C 0.9363(3) 0.28587(19) -0.15830(19) 0.0255(7) Uani 1 1 d . . . . .
H15 H 0.880952 0.320941 -0.185538 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3585(3) 0.5369(2) 0.88986(19) 0.0269(7) Uani 1 1 d . . . . .
H28 H 0.371084 0.596767 0.897871 0.032 Uiso 1 1 calc R . . . .
C36 C 0.5062(3) 0.1779(2) 0.80237(19) 0.0280(7) Uani 1 1 d . . . . .
H36 H 0.545488 0.221403 0.764932 0.034 Uiso 1 1 calc R . . . .
C32 C 0.4388(3) 0.1249(2) 0.93421(19) 0.0240(7) Uani 1 1 d . . . . .
H32 H 0.429815 0.132389 0.987467 0.029 Uiso 1 1 calc R . . . .
C6 C 1.0976(3) 0.4625(2) 0.1551(2) 0.0306(8) Uani 1 1 d . . . . .
H6 H 1.126220 0.514003 0.172465 0.037 Uiso 1 1 calc R . . . .
C68 C 1.1903(3) 0.3011(2) 0.57517(18) 0.0258(7) Uani 1 1 d . . . . .
H68 H 1.134017 0.279869 0.546521 0.031 Uiso 1 1 calc R . . . .
C4 C 1.0684(3) 0.37895(19) 0.05146(19) 0.0239(7) Uani 1 1 d . . . . .
H4 H 1.076855 0.373716 -0.002153 0.029 Uiso 1 1 calc R . . . .
C49 C 0.6220(3) 0.3850(2) 0.46615(19) 0.0275(7) Uani 1 1 d . . . . .
H49 H 0.595316 0.399751 0.517349 0.033 Uiso 1 1 calc R . . . .
C63 C 1.3526(3) -0.0255(2) 0.60054(19) 0.0272(7) Uani 1 1 d . . . . .
H63 H 1.419325 -0.034827 0.560014 0.033 Uiso 1 1 calc R . . . .
C69 C 1.1595(3) 0.3771(2) 0.61333(19) 0.0284(7) Uani 1 1 d . . . . .
H69 H 1.082401 0.407640 0.610735 0.034 Uiso 1 1 calc R . . . .
C64 C 1.3132(3) -0.0954(2) 0.6549(2) 0.0336(8) Uani 1 1 d . . . . .
H64 H 1.353657 -0.152299 0.651944 0.040 Uiso 1 1 calc R . . . .
C62 C 1.2673(3) 0.1883(2) 0.38310(19) 0.0276(7) Uani 1 1 d . . . . .
H62 H 1.345963 0.213994 0.367719 0.033 Uiso 1 1 calc R . . . .
C7 C 1.0441(3) 0.3953(2) 0.20776(19) 0.0284(7) Uani 1 1 d . . . . .
H7 H 1.036157 0.400521 0.261339 0.034 Uiso 1 1 calc R . . . .
C54 C 0.8363(3) 0.5009(2) 0.5719(2) 0.0311(8) Uani 1 1 d . . . . .
H54 H 0.889786 0.517143 0.525018 0.037 Uiso 1 1 calc R . . . .
C59 C 1.0374(3) 0.1141(2) 0.4278(2) 0.0292(7) Uani 1 1 d . . . . .
H59 H 0.958370 0.088880 0.442991 0.035 Uiso 1 1 calc R . . . .
C65 C 1.2153(3) -0.0820(2) 0.7133(2) 0.0314(8) Uani 1 1 d . . . . .
H65 H 1.187629 -0.130000 0.750006 0.038 Uiso 1 1 calc R . . . .
C50 C 0.7198(3) 0.3922(2) 0.65653(19) 0.0339(8) Uani 1 1 d . . . . .
H50 H 0.692111 0.333148 0.668548 0.041 Uiso 1 1 calc R . . . .
C5 C 1.1090(3) 0.4539(2) 0.0770(2) 0.0292(7) Uani 1 1 d . . . . .
H5 H 1.144963 0.499843 0.040845 0.035 Uiso 1 1 calc R . . . .
C72 C 1.3837(3) 0.2884(2) 0.62087(19) 0.0278(7) Uani 1 1 d . . . . .
H72 H 1.460965 0.258188 0.623772 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3968(3) 0.0490(2) 0.9109(2) 0.0325(8) Uani 1 1 d . . . . .
H33 H 0.360808 0.004093 0.948127 0.039 Uiso 1 1 calc R . . . .
C70 C 1.2412(3) 0.4084(2) 0.65512(19) 0.0307(8) Uani 1 1 d . . . . .
H70 H 1.220239 0.460422 0.681233 0.037 Uiso 1 1 calc R . . . .
C66 C 1.1578(3) 0.0004(2) 0.71860(19) 0.0311(8) Uani 1 1 d . . . . .
H66 H 1.091026 0.009599 0.759121 0.037 Uiso 1 1 calc R . . . .
C16 C 1.0413(3) 0.2458(2) -0.19820(18) 0.0264(7) Uani 1 1 d . . . . .
H16 H 1.057569 0.253561 -0.252767 0.032 Uiso 1 1 calc R . . . .
C60 C 1.0729(3) 0.1514(2) 0.3531(2) 0.0312(8) Uani 1 1 d . . . . .
H60 H 1.018065 0.151405 0.317079 0.037 Uiso 1 1 calc R . . . .
C46 C 0.6992(3) 0.3434(2) 0.31602(19) 0.0294(7) Uani 1 1 d . . . . .
H46 H 0.725654 0.329439 0.264571 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6898(3) 0.0880(2) 0.5947(2) 0.0343(8) Uani 1 1 d . . . . .
H43 H 0.629241 0.052544 0.581142 0.041 Uiso 1 1 calc R . . . .
C25 C 0.5827(3) 0.2137(2) 1.13813(19) 0.0275(7) Uani 1 1 d . . . . .
H25 H 0.639887 0.178730 1.164064 0.033 Uiso 1 1 calc R . . . .
C40 C 0.8680(3) 0.1895(2) 0.63157(19) 0.0318(8) Uani 1 1 d . . . . .
H40 H 0.930611 0.223802 0.644294 0.038 Uiso 1 1 calc R . . . .
C47 C 0.5810(3) 0.3773(2) 0.3383(2) 0.0309(8) Uani 1 1 d . . . . .
H47 H 0.526002 0.386499 0.302060 0.037 Uiso 1 1 calc R . . . .
C24 C 0.4780(3) 0.2516(2) 1.17977(19) 0.0282(7) Uani 1 1 d . . . . .
H24 H 0.463268 0.242681 1.234307 0.034 Uiso 1 1 calc R . . . .
C48 C 0.5421(3) 0.3981(2) 0.4129(2) 0.0345(8) Uani 1 1 d . . . . .
H48 H 0.460587 0.421445 0.427837 0.041 Uiso 1 1 calc R . . . .
C42 C 0.7483(3) 0.0584(2) 0.6557(2) 0.0363(8) Uani 1 1 d . . . . .
H42 H 0.726927 0.003601 0.684899 0.044 Uiso 1 1 calc R . . . .
C52 C 0.7211(3) 0.5413(3) 0.6907(2) 0.0410(9) Uani 1 1 d . . . . .
H52 H 0.695059 0.584700 0.725908 0.049 Uiso 1 1 calc R . . . .
C34 C 0.4071(3) 0.0383(2) 0.8331(2) 0.0356(9) Uani 1 1 d . . . . .
H34 H 0.376757 -0.013360 0.817137 0.043 Uiso 1 1 calc R . . . .
C71 C 1.3525(3) 0.3643(2) 0.6588(2) 0.0340(8) Uani 1 1 d . . . . .
H71 H 1.408542 0.385882 0.687416 0.041 Uiso 1 1 calc R . . . .
C35 C 0.4617(3) 0.1032(2) 0.7791(2) 0.0343(8) Uani 1 1 d . . . . .
H35 H 0.468523 0.096207 0.725860 0.041 Uiso 1 1 calc R . . . .
C53 C 0.7985(3) 0.5643(2) 0.6227(2) 0.0397(9) Uani 1 1 d . . . . .
H53 H 0.825692 0.623477 0.610657 0.048 Uiso 1 1 calc R . . . .
C61 C 1.1872(3) 0.1886(2) 0.3306(2) 0.0330(8) Uani 1 1 d . . . . .
H61 H 1.210859 0.214407 0.279454 0.040 Uiso 1 1 calc R . . . .
C51 C 0.6815(4) 0.4557(3) 0.7078(2) 0.0415(9) Uani 1 1 d . . . . .
H51 H 0.627836 0.439953 0.754742 0.050 Uiso 1 1 calc R . . . .
C41 C 0.8378(3) 0.1091(2) 0.6738(2) 0.0383(9) Uani 1 1 d . . . . .
H41 H 0.879195 0.088941 0.715444 0.046 Uiso 1 1 calc R . . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.4337
0 0 1 0.1151
0 0 -1 0.1847
2 1 -2 0.3302
-2 -1 1 0.4514
0 1 2 0.2021
1 1 2 0.2769
-1 -1 -2 0.3924
0 1 0 0.3276
0 -1 0 0.3603
-8 12 -17 0.4172
2 -15 -18 0.3090
14 9 5 0.3152
0 -1 2 0.2497
-2 20 8 0.2939
3 -20 -7 0.3172
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
C1 As1 C3 100.15(11) . . ?
C2 As1 C3 99.39(12) . . ?
C2 As1 C1 99.44(11) . . ?
C21 As2 C19 98.21(12) . . ?
C21 As2 C20 100.10(12) . . ?
C20 As2 C19 99.36(12) . . ?
C55 As4 C56 99.61(12) . . ?
C57 As4 C56 99.58(12) . . ?
C57 As4 C55 100.22(12) . . ?
C37 As3 C39 99.05(13) . . ?
C38 As3 C37 100.22(12) . . ?
C38 As3 C39 99.58(12) . . ?
C3 C18 H18 119.6 . . ?
C3 C18 C17 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C18 C3 As1 123.3(2) . . ?
C18 C3 C14 118.8(3) . . ?
C14 C3 As1 117.7(2) . . ?
C31 C21 As2 123.4(2) . . ?
C27 C21 As2 117.8(2) . . ?
C27 C21 C31 118.7(3) . . ?
C67 C56 As4 124.9(2) . . ?
C67 C56 C63 119.1(3) . . ?
C63 C56 As4 116.1(2) . . ?
C19 C22 H22 119.7 . . ?
C19 C22 C23 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C19 As2 123.6(2) . . ?
C22 C19 C26 118.5(3) . . ?
C26 C19 As2 117.8(2) . . ?
C44 C37 As3 123.6(2) . . ?
C44 C37 C40 119.2(3) . . ?
C40 C37 As3 117.0(2) . . ?
C8 C1 As1 117.0(2) . . ?
C4 C1 As1 124.0(2) . . ?
C4 C1 C8 118.9(3) . . ?
C13 C2 As1 117.3(2) . . ?
C13 C2 C9 119.1(3) . . ?
C9 C2 As1 123.6(2) . . ?
C54 C39 As3 116.5(2) . . ?
C54 C39 C50 118.4(3) . . ?
C50 C39 As3 125.0(2) . . ?
C58 C55 As4 124.8(2) . . ?
C58 C55 C62 119.2(3) . . ?
C62 C55 As4 116.0(2) . . ?
C68 C57 As4 124.4(2) . . ?
C68 C57 C72 118.8(3) . . ?
C72 C57 As4 116.8(2) . . ?
C45 C38 As3 116.5(2) . . ?
C45 C38 C49 119.2(3) . . ?
C49 C38 As3 124.3(2) . . ?
C3 C14 H14 119.7 . . ?
C15 C14 C3 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C21 C31 H31 119.8 . . ?
C30 C31 C21 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C38 C45 H45 119.7 . . ?
C46 C45 C38 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C36 C20 As2 117.7(2) . . ?
C32 C20 As2 123.6(2) . . ?
C32 C20 C36 118.6(3) . . ?
C2 C13 H13 120.0 . . ?
C12 C13 C2 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C19 C26 H26 119.5 . . ?
C25 C26 C19 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C55 C58 H58 119.8 . . ?
C55 C58 C59 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C56 C67 H67 119.5 . . ?
C66 C67 C56 120.9(3) . . ?
C66 C67 H67 119.5 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C1 C8 H8 119.6 . . ?
C7 C8 C1 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C21 C27 H27 119.6 . . ?
C21 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C37 C44 H44 120.2 . . ?
C37 C44 C43 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C2 C9 H9 119.8 . . ?
C10 C9 C2 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C20 C36 H36 119.6 . . ?
C35 C36 C20 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C20 C32 H32 119.7 . . ?
C33 C32 C20 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(3) . . ?
C57 C68 H68 119.7 . . ?
C57 C68 C69 120.5(3) . . ?
C69 C68 H68 119.7 . . ?
C1 C4 H4 119.8 . . ?
C5 C4 C1 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C38 C49 H49 120.0 . . ?
C48 C49 C38 119.9(3) . . ?
C48 C49 H49 120.0 . . ?
C56 C63 H63 120.0 . . ?
C56 C63 C64 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(3) . . ?
C70 C69 H69 120.0 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.1 . . ?
C55 C62 H62 119.7 . . ?
C61 C62 C55 120.5(3) . . ?
C61 C62 H62 119.7 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C39 C54 H54 119.4 . . ?
C53 C54 C39 121.3(3) . . ?
C53 C54 H54 119.4 . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H59 120.2 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 H65 119.9 . . ?
C39 C50 H50 119.7 . . ?
C39 C50 C51 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C57 C72 H72 119.8 . . ?
C71 C72 C57 120.4(3) . . ?
C71 C72 H72 119.8 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.9(3) . . ?
C71 C70 H70 120.1 . . ?
C67 C66 H66 120.1 . . ?
C65 C66 C67 119.8(3) . . ?
C65 C66 H66 120.1 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(3) . . ?
C61 C60 H60 119.7 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C37 C40 H40 119.7 . . ?
C37 C40 C41 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(3) . . ?
C48 C47 H47 119.8 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C43 C42 H42 120.4 . . ?
C41 C42 C43 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C72 C71 H71 119.8 . . ?
C70 C71 C72 120.4(3) . . ?
C70 C71 H71 119.8 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C54 C53 H53 120.1 . . ?
C52 C53 C54 119.7(3) . . ?
C52 C53 H53 120.1 . . ?
C62 C61 H61 120.2 . . ?
C60 C61 C62 119.7(3) . . ?
C60 C61 H61 120.2 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
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 C3 1.955(3) . ?
As1 C1 1.951(3) . ?
As1 C2 1.948(3) . ?
As2 C21 1.947(3) . ?
As2 C19 1.953(3) . ?
As2 C20 1.950(3) . ?
As4 C56 1.964(3) . ?
As4 C55 1.960(3) . ?
As4 C57 1.952(3) . ?
As3 C37 1.954(3) . ?
As3 C39 1.955(3) . ?
As3 C38 1.954(3) . ?
C18 H18 0.9500 . ?
C18 C3 1.388(4) . ?
C18 C17 1.395(4) . ?
C3 C14 1.400(4) . ?
C21 C31 1.399(4) . ?
C21 C27 1.384(4) . ?
C56 C67 1.384(4) . ?
C56 C63 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C19 1.389(4) . ?
C22 C23 1.391(4) . ?
C19 C26 1.394(4) . ?
C37 C44 1.382(4) . ?
C37 C40 1.383(4) . ?
C1 C8 1.395(4) . ?
C1 C4 1.387(4) . ?
C2 C13 1.393(4) . ?
C2 C9 1.395(4) . ?
C39 C54 1.382(4) . ?
C39 C50 1.385(4) . ?
C55 C58 1.386(4) . ?
C55 C62 1.397(4) . ?
C57 C68 1.386(4) . ?
C57 C72 1.393(4) . ?
C38 C45 1.392(4) . ?
C38 C49 1.393(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C10 C9 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C12 C11 1.380(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(4) . ?
C20 C36 1.396(4) . ?
C20 C32 1.392(4) . ?
C13 H13 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(4) . ?
C29 C28 1.383(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.390(4) . ?
C11 H11 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.379(4) . ?
C30 H30 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.394(4) . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C28 H28 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.378(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C6 C5 1.388(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.389(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.384(4) . ?
C7 H7 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.379(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.373(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(5) . ?
C5 H5 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.386(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.371(5) . ?
C66 H66 0.9500 . ?
C16 H16 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.379(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.378(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(5) . ?
C24 H24 0.9500 . ?
C48 H48 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.373(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(6) . ?
C52 C51 1.374(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(5) . ?
C71 H71 0.9500 . ?
C35 H35 0.9500 . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C51 H51 0.9500 . ?
C41 H41 0.9500 . ?
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 C3 C14 C15 -176.2(2) . . . . ?
As1 C1 C8 C7 -177.9(2) . . . . ?
As1 C1 C4 C5 177.0(2) . . . . ?
As1 C2 C13 C12 -179.9(2) . . . . ?
As1 C2 C9 C10 178.8(2) . . . . ?
As2 C21 C31 C30 179.3(2) . . . . ?
As2 C21 C27 C28 -178.4(2) . . . . ?
As2 C19 C26 C25 177.3(2) . . . . ?
As2 C20 C36 C35 178.7(2) . . . . ?
As2 C20 C32 C33 -177.0(2) . . . . ?
As4 C56 C67 C66 179.6(2) . . . . ?
As4 C56 C63 C64 -180.0(2) . . . . ?
As4 C55 C58 C59 -177.7(2) . . . . ?
As4 C55 C62 C61 177.8(2) . . . . ?
As4 C57 C68 C69 -178.1(2) . . . . ?
As4 C57 C72 C71 178.2(3) . . . . ?
As3 C37 C44 C43 175.6(3) . . . . ?
As3 C37 C40 C41 -176.8(3) . . . . ?
As3 C39 C54 C53 -177.7(3) . . . . ?
As3 C39 C50 C51 177.5(3) . . . . ?
As3 C38 C45 C46 -178.1(2) . . . . ?
As3 C38 C49 C48 178.2(2) . . . . ?
C18 C3 C14 C15 -0.6(4) . . . . ?
C18 C17 C16 C15 -0.5(4) . . . . ?
C3 C18 C17 C16 0.3(4) . . . . ?
C3 C14 C15 C16 0.5(4) . . . . ?
C21 C31 C30 C29 -0.4(5) . . . . ?
C21 C27 C28 C29 -1.4(5) . . . . ?
C56 C67 C66 C65 0.1(5) . . . . ?
C56 C63 C64 C65 0.7(5) . . . . ?
C22 C19 C26 C25 -0.5(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C19 C22 C23 C24 -0.4(4) . . . . ?
C19 C26 C25 C24 0.2(4) . . . . ?
C37 C44 C43 C42 1.3(5) . . . . ?
C37 C40 C41 C42 0.5(5) . . . . ?
C1 C8 C7 C6 1.2(5) . . . . ?
C1 C4 C5 C6 0.2(5) . . . . ?
C39 C54 C53 C52 0.0(5) . . . . ?
C39 C50 C51 C52 0.1(6) . . . . ?
C55 C58 C59 C60 0.0(5) . . . . ?
C55 C62 C61 C60 0.1(5) . . . . ?
C57 C68 C69 C70 0.0(5) . . . . ?
C57 C72 C71 C70 0.1(5) . . . . ?
C38 C45 C46 C47 -0.2(4) . . . . ?
C38 C49 C48 C47 -0.5(5) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C31 C21 C27 C28 2.0(4) . . . . ?
C45 C38 C49 C48 0.7(4) . . . . ?
C45 C46 C47 C48 0.3(5) . . . . ?
C20 C36 C35 C34 -1.7(5) . . . . ?
C20 C32 C33 C34 -1.4(5) . . . . ?
C13 C2 C9 C10 0.9(4) . . . . ?
C13 C12 C11 C10 -0.9(5) . . . . ?
C26 C25 C24 C23 0.0(4) . . . . ?
C58 C55 C62 C61 -0.6(5) . . . . ?
C58 C59 C60 C61 -0.4(5) . . . . ?
C11 C10 C9 C2 0.0(5) . . . . ?
C11 C12 C13 C2 1.9(5) . . . . ?
C67 C56 C63 C64 0.0(5) . . . . ?
C30 C29 C28 C27 -0.1(5) . . . . ?
C17 C18 C3 As1 175.6(2) . . . . ?
C17 C18 C3 C14 0.2(4) . . . . ?
C8 C1 C4 C5 0.8(4) . . . . ?
C23 C22 C19 As2 -177.0(2) . . . . ?
C23 C22 C19 C26 0.6(4) . . . . ?
C27 C21 C31 C30 -1.1(4) . . . . ?
C44 C37 C40 C41 -0.7(5) . . . . ?
C44 C43 C42 C41 -1.5(5) . . . . ?
C9 C2 C13 C12 -1.8(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C36 C20 C32 C33 0.0(4) . . . . ?
C32 C20 C36 C35 1.5(5) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C68 C57 C72 C71 0.0(5) . . . . ?
C68 C69 C70 C71 0.0(5) . . . . ?
C4 C1 C8 C7 -1.5(4) . . . . ?
C49 C38 C45 C46 -0.3(4) . . . . ?
C63 C56 C67 C66 -0.4(5) . . . . ?
C63 C64 C65 C66 -1.0(5) . . . . ?
C69 C70 C71 C72 -0.1(5) . . . . ?
C64 C65 C66 C67 0.6(5) . . . . ?
C62 C55 C58 C59 0.5(4) . . . . ?
C7 C6 C5 C4 -0.5(5) . . . . ?
C54 C39 C50 C51 -0.3(5) . . . . ?
C59 C60 C61 C62 0.3(5) . . . . ?
C50 C39 C54 C53 0.3(5) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C72 C57 C68 C69 0.0(5) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
C43 C42 C41 C40 0.6(5) . . . . ?
C40 C37 C44 C43 -0.2(5) . . . . ?
C53 C52 C51 C50 0.2(6) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?
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
1.0000 -0.0000 0.0000 0.0002 -0.0220 0.0618
-0.0000 -0.0000 1.0000 0.0124 0.0383 0.0063
0.0000 0.0000 -1.0000 -0.0124 -0.0383 -0.0063
2.0000 1.0000 -2.0000 0.0188 -0.1380 0.1029
-2.0000 -1.0000 1.0000 -0.0312 0.0997 -0.1093
-0.0000 1.0000 2.0000 0.0681 0.0593 0.0047
1.0000 1.0000 2.0000 0.0683 0.0373 0.0665
-1.0000 -1.0000 -2.0000 -0.0683 -0.0373 -0.0665
-0.0000 1.0000 -0.0000 0.0432 -0.0173 -0.0080
0.0000 -1.0000 0.0000 -0.0432 0.0173 0.0080
-7.6126 11.8491 -16.7042 0.3015 -0.6773 -0.6711
2.2063 -14.6210 -18.2716 -0.8579 -0.4953 0.1370
14.2081 9.3864 5.2677 0.4742 -0.2738 0.8368
-0.0000 -1.0000 2.0000 -0.0183 0.0939 0.0207
-2.4913 20.1395 7.6713 0.9640 -0.0000 -0.2659
2.9855 -20.0232 -7.3345 -0.9547 0.0000 0.2977
