#------------------------------------------------------------------------------
#$Date: 2020-04-05 12:57:03 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126049.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_7126049
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, Cl4 Ga'
_chemical_formula_sum            'C57 H76 As Cl4 Ga N3'
_chemical_formula_weight         1089.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-14
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.410(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6066(3)
_cell_length_b                   23.8366(5)
_cell_length_c                   18.7085(4)
_cell_measurement_reflns_used    14472
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      31.7460
_cell_measurement_theta_min      1.8240
_cell_volume                     5561.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.56a (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      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  95.00   1.00   16.50    --   26.03  57.00  30.00   87
  2  ω    -43.00  42.00   1.00   16.50    --   26.03 -57.00-120.00   85
  3  ω    -46.00  49.00   1.00   16.50    --   26.03 -38.00 120.00   95
  4  ω     -4.00  40.00   1.00   16.50    --   26.03  77.00   0.00   44
  5  ω      6.00  85.00   1.00   16.50    --   26.03  57.00 120.00   79
  6  ω      1.00  33.00   1.00   16.50    --   26.03  77.00-120.00   32
  7  ω     41.00  58.00   1.00   16.50    --   26.03 -99.00 120.00   17
;
_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      -0.0393874000
_diffrn_orient_matrix_UB_12      0.0183783000
_diffrn_orient_matrix_UB_13      -0.0180413000
_diffrn_orient_matrix_UB_21      0.0367399000
_diffrn_orient_matrix_UB_22      0.0226404000
_diffrn_orient_matrix_UB_23      0.0059537000
_diffrn_orient_matrix_UB_31      0.0183079000
_diffrn_orient_matrix_UB_32      -0.0058946000
_diffrn_orient_matrix_UB_33      -0.0332871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.150
_diffrn_reflns_theta_min         1.709
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.56a (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            'metallic green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         17861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0403
_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)+(0.0400P)²+1.8661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13268
_reflns_number_total             17861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00624f2.cif
_cod_data_source_block           compound3b
_cod_depositor_comments
'Adding full bibliography for 7126045--7126050.cif.'
_cod_database_code               7126049
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C60 H83 As Cl4 Ga 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
;
015f2daf9fb27c5f104656a7f67176d58b0045768a8
;
_diffrn_oxdiff_digest_hkl
;
0128ce2c39cadf98e98df035838efb1740eb51
;
_reflns_odcompleteness_completeness 99.94
_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 2019-08-13
_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 1.650
_oxdiff_exptl_absorpt_empirical_full_min 0.668
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'
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 0.23955(2) 0.38660(2) 0.79414(2) 0.01456(4) Uani 1 1 d . . . . .
N1 N 0.19358(11) 0.35460(6) 0.62001(8) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.34690(12) 0.39010(6) 0.60173(8) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.24973(11) 0.38031(6) 0.94303(8) 0.0147(3) Uani 1 1 d . . . . .
C1 C 0.29359(13) 0.36906(7) 0.65534(10) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.18689(15) 0.36663(8) 0.54693(10) 0.0201(4) Uani 1 1 d . . . . .
H2 H 0.127619 0.360790 0.511849 0.024 Uiso 1 1 calc R . . . .
C3 C 0.28129(15) 0.38816(8) 0.53613(10) 0.0199(4) Uani 1 1 d . . . . .
H3 H 0.299411 0.399787 0.492021 0.024 Uiso 1 1 calc R . . . .
C4 C 0.10141(14) 0.32955(8) 0.64589(9) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.10153(15) 0.27157(8) 0.65984(10) 0.0198(4) Uani 1 1 d . . . . .
C6 C 0.00431(16) 0.24886(8) 0.67319(10) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.000986 0.210941 0.684329 0.029 Uiso 1 1 calc R . . . .
C7 C -0.08715(16) 0.28123(9) 0.67029(11) 0.0262(4) Uani 1 1 d . . . . .
H7 H -0.151526 0.264536 0.677250 0.031 Uiso 1 1 calc R . . . .
C8 C -0.08376(15) 0.33791(9) 0.65722(10) 0.0238(4) Uani 1 1 d . . . . .
H8 H -0.145818 0.359190 0.656087 0.029 Uiso 1 1 calc R . . . .
C9 C 0.01127(14) 0.36400(8) 0.64562(10) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.20150(16) 0.23605(8) 0.66015(11) 0.0236(4) Uani 1 1 d . . . . .
H10 H 0.262194 0.257892 0.684356 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2251(2) 0.22248(10) 0.58393(12) 0.0372(5) Uani 1 1 d . . . . .
H11A H 0.167692 0.200384 0.558934 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.291027 0.201816 0.587181 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.231495 0.256762 0.557952 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.19767(18) 0.18143(8) 0.70213(12) 0.0317(5) Uani 1 1 d . . . . .
H12A H 0.177791 0.189280 0.748720 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.267008 0.163952 0.708083 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.145783 0.156663 0.676001 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.01408(15) 0.42699(8) 0.63472(11) 0.0237(4) Uani 1 1 d . . . . .
H13 H 0.088488 0.437707 0.632175 0.028 Uiso 1 1 calc R . . . .
C14 C -0.05395(17) 0.44428(10) 0.56354(12) 0.0310(5) Uani 1 1 d . . . . .
H14A H -0.026371 0.426647 0.523943 0.046 Uiso 1 1 calc GR . . . .
H14B H -0.051269 0.484294 0.558252 0.046 Uiso 1 1 calc GR . . . .
H14C H -0.126845 0.432738 0.563796 0.046 Uiso 1 1 calc GR . . . .
C15 C -0.02171(18) 0.45804(9) 0.69854(12) 0.0310(5) Uani 1 1 d . . . . .
H15A H -0.096199 0.450549 0.699951 0.046 Uiso 1 1 calc GR . . . .
H15B H -0.011453 0.497632 0.693081 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.020020 0.445450 0.742671 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.45083(13) 0.41688(7) 0.60710(9) 0.0161(3) Uani 1 1 d . . . . .
C17 C 0.53073(15) 0.38863(8) 0.57680(10) 0.0197(4) Uani 1 1 d . . . . .
C18 C 0.62863(15) 0.41598(9) 0.57758(11) 0.0269(4) Uani 1 1 d . . . . .
H18 H 0.683864 0.398099 0.558603 0.032 Uiso 1 1 calc R . . . .
C19 C 0.64470(17) 0.46901(9) 0.60600(12) 0.0311(5) Uani 1 1 d . . . . .
H19 H 0.710760 0.486475 0.606420 0.037 Uiso 1 1 calc R . . . .
C20 C 0.56345(17) 0.49661(9) 0.63398(11) 0.0280(4) Uani 1 1 d . . . . .
H20 H 0.575660 0.532537 0.652782 0.034 Uiso 1 1 calc R . . . .
C21 C 0.46369(15) 0.47164(8) 0.63456(10) 0.0204(4) Uani 1 1 d . . . . .
C22 C 0.51385(16) 0.33144(8) 0.54124(12) 0.0268(4) Uani 1 1 d . . . . .
H22 H 0.448139 0.315203 0.554684 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4993(2) 0.33707(10) 0.45856(13) 0.0379(5) Uani 1 1 d . . . . .
H23A H 0.440257 0.361760 0.442939 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.484914 0.300829 0.436924 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.563530 0.352146 0.444174 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.60589(19) 0.29123(10) 0.56532(14) 0.0406(6) Uani 1 1 d . . . . .
H24A H 0.669619 0.304477 0.548292 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.588030 0.254632 0.545746 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.618091 0.289196 0.617123 0.061 Uiso 1 1 calc GR . . . .
C25 C 0.37285(17) 0.50337(8) 0.66187(11) 0.0261(4) Uani 1 1 d . . . . .
H25 H 0.337334 0.477496 0.691483 0.031 Uiso 1 1 calc R . . . .
C26 C 0.28884(19) 0.52344(10) 0.59934(14) 0.0383(5) Uani 1 1 d . . . . .
H26A H 0.321553 0.549128 0.569607 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.231436 0.541952 0.618426 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.260995 0.491776 0.570879 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.4116(2) 0.55383(9) 0.70877(13) 0.0390(6) Uani 1 1 d . . . . .
H27A H 0.466836 0.542152 0.746737 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.352742 0.569347 0.729433 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.439755 0.581734 0.679630 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.33408(13) 0.36435(7) 0.72997(9) 0.0144(3) Uani 1 1 d . . . . .
C29 C 0.45071(14) 0.35477(7) 0.75031(9) 0.0164(3) Uani 1 1 d . . . . .
C30 C 0.49676(14) 0.30438(8) 0.73172(10) 0.0201(4) Uani 1 1 d . . . . .
H30 H 0.455036 0.278386 0.703092 0.024 Uiso 1 1 calc R . . . .
C31 C 0.60407(15) 0.29277(9) 0.75555(11) 0.0265(4) Uani 1 1 d . . . . .
H31 H 0.633129 0.258540 0.744490 0.032 Uiso 1 1 calc R . . . .
C32 C 0.66741(16) 0.33197(10) 0.79556(12) 0.0306(5) Uani 1 1 d . . . . .
H32 H 0.739199 0.324108 0.811619 0.037 Uiso 1 1 calc R . . . .
C33 C 0.62455(16) 0.38308(9) 0.81198(12) 0.0284(4) Uani 1 1 d . . . . .
H33 H 0.668222 0.410065 0.837304 0.034 Uiso 1 1 calc R . . . .
C34 C 0.51665(15) 0.39399(8) 0.79067(10) 0.0215(4) Uani 1 1 d . . . . .
H34 H 0.487752 0.427821 0.803377 0.026 Uiso 1 1 calc R . . . .
C35 C 0.28754(13) 0.35506(7) 0.88824(9) 0.0146(3) Uani 1 1 d . . . . .
C36 C 0.34154(14) 0.29959(7) 0.91494(10) 0.0169(3) Uani 1 1 d . . . . .
C37 C 0.31231(14) 0.29515(7) 0.99222(10) 0.0177(3) Uani 1 1 d . . . . .
H37A H 0.249846 0.271408 0.992340 0.021 Uiso 1 1 calc R . . . .
H37B H 0.371487 0.279058 1.024729 0.021 Uiso 1 1 calc R . . . .
C38 C 0.28878(14) 0.35435(7) 1.01621(9) 0.0166(3) Uani 1 1 d . . . . .
C39 C 0.46377(14) 0.29613(8) 0.91515(11) 0.0226(4) Uani 1 1 d . . . . .
H39A H 0.479787 0.304719 0.867185 0.027 Uiso 1 1 calc R . . . .
H39B H 0.499030 0.323994 0.948218 0.027 Uiso 1 1 calc R . . . .
C40 C 0.50832(17) 0.23767(9) 0.93784(12) 0.0305(5) Uani 1 1 d . . . . .
H40A H 0.584005 0.236371 0.933454 0.037 Uiso 1 1 calc R . . . .
H40B H 0.501296 0.231237 0.988134 0.037 Uiso 1 1 calc R . . . .
C41 C 0.45003(19) 0.19147(9) 0.89187(12) 0.0356(5) Uani 1 1 d . . . . .
H41A H 0.464540 0.195010 0.842566 0.043 Uiso 1 1 calc R . . . .
H41B H 0.476560 0.155245 0.910150 0.043 Uiso 1 1 calc R . . . .
C42 C 0.32988(18) 0.19455(8) 0.89269(12) 0.0296(5) Uani 1 1 d . . . . .
H42A H 0.314718 0.187939 0.941350 0.036 Uiso 1 1 calc R . . . .
H42B H 0.294174 0.165646 0.861512 0.036 Uiso 1 1 calc R . . . .
C43 C 0.28702(16) 0.25215(7) 0.86671(10) 0.0209(4) Uani 1 1 d . . . . .
H43A H 0.210235 0.253401 0.867239 0.025 Uiso 1 1 calc R . . . .
H43B H 0.299668 0.257950 0.817332 0.025 Uiso 1 1 calc R . . . .
C44 C 0.38972(15) 0.38438(8) 1.05284(11) 0.0231(4) Uani 1 1 d . . . . .
H44A H 0.441336 0.386406 1.019946 0.035 Uiso 1 1 calc GR . . . .
H44B H 0.419701 0.363931 1.095232 0.035 Uiso 1 1 calc GR . . . .
H44C H 0.371399 0.421611 1.066308 0.035 Uiso 1 1 calc GR . . . .
C45 C 0.20513(15) 0.35685(8) 1.06651(10) 0.0217(4) Uani 1 1 d . . . . .
H45A H 0.189033 0.395317 1.075685 0.032 Uiso 1 1 calc GR . . . .
H45B H 0.232172 0.338643 1.111248 0.032 Uiso 1 1 calc GR . . . .
H45C H 0.141124 0.338170 1.044503 0.032 Uiso 1 1 calc GR . . . .
C46 C 0.17235(14) 0.42553(7) 0.93288(9) 0.0160(3) Uani 1 1 d . . . . .
C47 C 0.06264(14) 0.41113(8) 0.91929(10) 0.0184(3) Uani 1 1 d . . . . .
C48 C -0.01068(16) 0.45509(8) 0.90572(11) 0.0240(4) Uani 1 1 d . . . . .
H48 H -0.083527 0.446950 0.896271 0.029 Uiso 1 1 calc R . . . .
C49 C 0.02207(16) 0.51021(9) 0.90597(11) 0.0271(4) Uani 1 1 d . . . . .
H49 H -0.028438 0.538726 0.896818 0.032 Uiso 1 1 calc R . . . .
C50 C 0.12945(16) 0.52310(8) 0.91976(11) 0.0246(4) Uani 1 1 d . . . . .
H50 H 0.150655 0.560473 0.919839 0.030 Uiso 1 1 calc R . . . .
C51 C 0.20733(15) 0.48130(8) 0.93363(10) 0.0193(4) Uani 1 1 d . . . . .
C52 C 0.02100(14) 0.35108(8) 0.91665(10) 0.0203(4) Uani 1 1 d . . . . .
H52 H 0.081335 0.326284 0.933943 0.024 Uiso 1 1 calc R . . . .
C53 C -0.02351(15) 0.33374(9) 0.83952(11) 0.0258(4) Uani 1 1 d . . . . .
H53A H -0.079870 0.359003 0.820327 0.039 Uiso 1 1 calc GR . . . .
H53B H -0.051386 0.296272 0.839650 0.039 Uiso 1 1 calc GR . . . .
H53C H 0.032741 0.335061 0.810069 0.039 Uiso 1 1 calc GR . . . .
C54 C -0.06514(15) 0.34317(9) 0.96626(11) 0.0273(4) Uani 1 1 d . . . . .
H54A H -0.036821 0.354634 1.014478 0.041 Uiso 1 1 calc GR . . . .
H54B H -0.085536 0.304374 0.966476 0.041 Uiso 1 1 calc GR . . . .
H54C H -0.126775 0.365571 0.948762 0.041 Uiso 1 1 calc GR . . . .
C55 C 0.32470(15) 0.49810(8) 0.94706(10) 0.0216(4) Uani 1 1 d . . . . .
H55 H 0.367520 0.463722 0.954584 0.026 Uiso 1 1 calc R . . . .
C56 C 0.35685(17) 0.52850(9) 0.88148(12) 0.0293(4) Uani 1 1 d . . . . .
H56A H 0.341105 0.505090 0.839515 0.044 Uiso 1 1 calc GR . . . .
H56B H 0.432254 0.536545 0.890016 0.044 Uiso 1 1 calc GR . . . .
H56C H 0.317351 0.562936 0.873764 0.044 Uiso 1 1 calc GR . . . .
C57 C 0.34953(18) 0.53400(9) 1.01536(12) 0.0305(5) Uani 1 1 d . . . . .
H57A H 0.315126 0.569844 1.007275 0.046 Uiso 1 1 calc GR . . . .
H57B H 0.425632 0.539229 1.026754 0.046 Uiso 1 1 calc GR . . . .
H57C H 0.323384 0.515444 1.054856 0.046 Uiso 1 1 calc GR . . . .
Ga1 Ga 0.18775(2) 0.39209(2) 0.26141(2) 0.01971(5) Uani 1 1 d . . . . .
Cl1 Cl 0.04106(4) 0.35749(2) 0.20139(3) 0.02660(10) Uani 1 1 d . . . . .
Cl2 Cl 0.15904(4) 0.41226(2) 0.37043(3) 0.02598(10) Uani 1 1 d . . . . .
Cl3 Cl 0.31707(4) 0.33071(2) 0.27038(3) 0.03494(12) Uani 1 1 d . . . . .
Cl4 Cl 0.23849(4) 0.46687(2) 0.20901(3) 0.02681(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
2 -5 0 0.0758
-2 -5 4 0.0974
-4 2 -5 0.0342
3 5 0 0.1033
-5 -4 5 0.1043
0 4 5 0.1824
1 -3 5 0.0924
-3 5 -1 0.0986
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
C28 As1 C35 109.16(7) . . ?
C1 N1 C2 109.90(14) . . ?
C1 N1 C4 131.56(15) . . ?
C2 N1 C4 118.53(15) . . ?
C1 N2 C16 129.91(15) . . ?
C3 N2 C1 110.04(15) . . ?
C3 N2 C16 119.75(14) . . ?
C35 N3 C38 113.80(14) . . ?
C35 N3 C46 122.98(15) . . ?
C46 N3 C38 123.06(13) . . ?
N1 C1 N2 104.51(15) . . ?
N1 C1 C28 128.61(15) . . ?
N2 C1 C28 126.88(15) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.51(16) . . ?
C3 C2 H2 126.2 . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 108.05(16) . . ?
C2 C3 H3 126.0 . . ?
C5 C4 N1 119.15(16) . . ?
C9 C4 N1 116.49(16) . . ?
C9 C4 C5 123.73(16) . . ?
C4 C5 C10 121.83(16) . . ?
C6 C5 C4 115.93(17) . . ?
C6 C5 C10 122.24(17) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.74(19) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.55(17) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.04(18) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C13 123.08(16) . . ?
C8 C9 C4 116.92(18) . . ?
C8 C9 C13 119.99(17) . . ?
C5 C10 H10 107.3 . . ?
C5 C10 C11 112.86(17) . . ?
C5 C10 C12 112.92(16) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C12 C10 C11 108.91(17) . . ?
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 111.24(17) . . ?
C9 C13 C15 111.05(16) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 110.94(16) . . ?
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 117.24(16) . . ?
C17 C16 C21 123.00(16) . . ?
C21 C16 N2 119.37(15) . . ?
C16 C17 C22 123.15(16) . . ?
C18 C17 C16 117.35(17) . . ?
C18 C17 C22 119.45(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.95(18) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.55(18) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.28(19) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.20(16) . . ?
C20 C21 C16 116.79(17) . . ?
C20 C21 C25 120.99(18) . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C23 110.56(17) . . ?
C17 C22 C24 112.58(19) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C24 C22 C23 109.08(18) . . ?
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 107.8 . . ?
C21 C25 C26 111.60(17) . . ?
C21 C25 C27 113.02(18) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 108.65(18) . . ?
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 115.72(12) . . ?
C1 C28 C29 117.74(14) . . ?
C29 C28 As1 125.12(12) . . ?
C30 C29 C28 120.04(16) . . ?
C34 C29 C28 121.69(16) . . ?
C34 C29 C30 118.22(17) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.73(18) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.96(19) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.22(19) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.98(19) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.78(18) . . ?
C33 C34 H34 119.6 . . ?
N3 C35 As1 115.18(12) . . ?
N3 C35 C36 109.22(14) . . ?
C36 C35 As1 134.19(12) . . ?
C35 C36 C37 102.00(13) . . ?
C35 C36 C39 116.21(15) . . ?
C35 C36 C43 107.57(14) . . ?
C39 C36 C37 111.62(15) . . ?
C39 C36 C43 108.75(15) . . ?
C43 C36 C37 110.46(14) . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.17(14) . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
N3 C38 C37 99.41(13) . . ?
N3 C38 C44 110.60(14) . . ?
C37 C38 C44 112.33(15) . . ?
C45 C38 N3 112.42(14) . . ?
C45 C38 C37 113.77(15) . . ?
C45 C38 C44 108.19(15) . . ?
C36 C39 H39A 109.2 . . ?
C36 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C36 111.92(16) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 C39 111.93(17) . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 C40 111.09(17) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C41 C42 C43 110.30(18) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C36 C43 H43A 109.3 . . ?
C36 C43 H43B 109.3 . . ?
C42 C43 C36 111.44(16) . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
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 117.80(15) . . ?
C51 C46 N3 120.03(15) . . ?
C51 C46 C47 122.11(16) . . ?
C46 C47 C52 123.94(16) . . ?
C48 C47 C46 117.09(17) . . ?
C48 C47 C52 118.94(17) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.70(18) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.02(18) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.44(18) . . ?
C51 C50 H50 119.3 . . ?
C46 C51 C55 123.37(16) . . ?
C50 C51 C46 117.63(17) . . ?
C50 C51 C55 118.98(17) . . ?
C47 C52 H52 108.0 . . ?
C47 C52 C53 111.23(16) . . ?
C47 C52 C54 111.45(16) . . ?
C53 C52 H52 108.0 . . ?
C53 C52 C54 110.03(15) . . ?
C54 C52 H52 108.0 . . ?
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 107.8 . . ?
C51 C55 C56 111.00(16) . . ?
C51 C55 C57 111.15(16) . . ?
C56 C55 H55 107.8 . . ?
C56 C55 C57 111.01(16) . . ?
C57 C55 H55 107.8 . . ?
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 . . ?
Cl2 Ga1 Cl1 108.74(2) . . ?
Cl2 Ga1 Cl3 107.53(2) . . ?
Cl3 Ga1 Cl1 110.75(2) . . ?
Cl4 Ga1 Cl1 111.17(2) . . ?
Cl4 Ga1 Cl2 109.96(2) . . ?
Cl4 Ga1 Cl3 108.60(2) . . ?
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 1.8870(16) . ?
As1 C35 1.9285(17) . ?
N1 C1 1.379(2) . ?
N1 C2 1.387(2) . ?
N1 C4 1.451(2) . ?
N2 C1 1.381(2) . ?
N2 C3 1.377(2) . ?
N2 C16 1.448(2) . ?
N3 C35 1.335(2) . ?
N3 C38 1.517(2) . ?
N3 C46 1.447(2) . ?
C1 C28 1.419(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.338(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(3) . ?
C4 C9 1.401(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.518(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(3) . ?
C9 C13 1.516(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.533(3) . ?
C10 C12 1.525(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 1.531(3) . ?
C13 C15 1.528(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 1.399(2) . ?
C16 C21 1.404(2) . ?
C17 C18 1.394(3) . ?
C17 C22 1.518(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(3) . ?
C21 C25 1.522(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.537(3) . ?
C22 C24 1.522(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 1.535(3) . ?
C25 C27 1.526(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 1.482(2) . ?
C29 C30 1.400(2) . ?
C29 C34 1.397(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.537(2) . ?
C36 C37 1.547(2) . ?
C36 C39 1.543(2) . ?
C36 C43 1.544(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.523(2) . ?
C38 C44 1.532(3) . ?
C38 C45 1.514(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.539(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.519(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.519(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.529(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 1.412(2) . ?
C46 C51 1.400(2) . ?
C47 C48 1.396(3) . ?
C47 C52 1.523(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.375(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.396(3) . ?
C51 C55 1.518(3) . ?
C52 H52 0.9800 . ?
C52 C53 1.527(3) . ?
C52 C54 1.540(2) . ?
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 1.530(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 . ?
Ga1 Cl1 2.1803(5) . ?
Ga1 Cl2 2.1769(5) . ?
Ga1 Cl3 2.1786(5) . ?
Ga1 Cl4 2.1749(5) . ?
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 127.86(16) . . . . ?
As1 C28 C29 C34 -49.4(2) . . . . ?
As1 C35 C36 C37 -157.75(14) . . . . ?
As1 C35 C36 C39 80.6(2) . . . . ?
As1 C35 C36 C43 -41.5(2) . . . . ?
N1 C1 C28 As1 -43.1(2) . . . . ?
N1 C1 C28 C29 149.76(17) . . . . ?
N1 C2 C3 N2 -0.4(2) . . . . ?
N1 C4 C5 C6 -170.00(16) . . . . ?
N1 C4 C5 C10 9.9(3) . . . . ?
N1 C4 C9 C8 168.29(16) . . . . ?
N1 C4 C9 C13 -12.8(3) . . . . ?
N2 C1 C28 As1 136.11(15) . . . . ?
N2 C1 C28 C29 -31.0(3) . . . . ?
N2 C16 C17 C18 175.81(17) . . . . ?
N2 C16 C17 C22 -1.8(3) . . . . ?
N2 C16 C21 C20 -175.86(17) . . . . ?
N2 C16 C21 C25 2.5(3) . . . . ?
N3 C35 C36 C37 7.58(18) . . . . ?
N3 C35 C36 C39 -114.06(17) . . . . ?
N3 C35 C36 C43 123.82(15) . . . . ?
N3 C46 C47 C48 -176.60(16) . . . . ?
N3 C46 C47 C52 1.7(2) . . . . ?
N3 C46 C51 C50 176.67(16) . . . . ?
N3 C46 C51 C55 -2.0(3) . . . . ?
C1 N1 C2 C3 0.2(2) . . . . ?
C1 N1 C4 C5 -77.4(2) . . . . ?
C1 N1 C4 C9 111.3(2) . . . . ?
C1 N2 C3 C2 0.4(2) . . . . ?
C1 N2 C16 C17 114.4(2) . . . . ?
C1 N2 C16 C21 -72.6(2) . . . . ?
C1 C28 C29 C30 -66.4(2) . . . . ?
C1 C28 C29 C34 116.35(19) . . . . ?
C2 N1 C1 N2 0.03(19) . . . . ?
C2 N1 C1 C28 179.40(17) . . . . ?
C2 N1 C4 C5 101.4(2) . . . . ?
C2 N1 C4 C9 -69.9(2) . . . . ?
C3 N2 C1 N1 -0.26(19) . . . . ?
C3 N2 C1 C28 -179.65(17) . . . . ?
C3 N2 C16 C17 -72.6(2) . . . . ?
C3 N2 C16 C21 100.4(2) . . . . ?
C4 N1 C1 N2 178.89(17) . . . . ?
C4 N1 C1 C28 -1.7(3) . . . . ?
C4 N1 C2 C3 -178.81(16) . . . . ?
C4 C5 C6 C7 2.2(3) . . . . ?
C4 C5 C10 C11 -77.1(2) . . . . ?
C4 C5 C10 C12 158.87(17) . . . . ?
C4 C9 C13 C14 113.7(2) . . . . ?
C4 C9 C13 C15 -122.2(2) . . . . ?
C5 C4 C9 C8 -2.6(3) . . . . ?
C5 C4 C9 C13 176.39(17) . . . . ?
C5 C6 C7 C8 -3.0(3) . . . . ?
C6 C5 C10 C11 102.8(2) . . . . ?
C6 C5 C10 C12 -21.3(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C7 C8 C9 C4 1.8(3) . . . . ?
C7 C8 C9 C13 -177.20(18) . . . . ?
C8 C9 C13 C14 -67.4(2) . . . . ?
C8 C9 C13 C15 56.7(2) . . . . ?
C9 C4 C5 C6 0.6(3) . . . . ?
C9 C4 C5 C10 -179.49(17) . . . . ?
C10 C5 C6 C7 -177.70(18) . . . . ?
C16 N2 C1 N1 173.24(16) . . . . ?
C16 N2 C1 C28 -6.2(3) . . . . ?
C16 N2 C3 C2 -173.85(16) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C16 C17 C22 C23 103.8(2) . . . . ?
C16 C17 C22 C24 -133.9(2) . . . . ?
C16 C21 C25 C26 -74.1(2) . . . . ?
C16 C21 C25 C27 163.05(18) . . . . ?
C17 C16 C21 C20 -3.3(3) . . . . ?
C17 C16 C21 C25 175.07(18) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C17 C22 C23 -73.8(2) . . . . ?
C18 C17 C22 C24 48.5(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 1.5(3) . . . . ?
C19 C20 C21 C25 -176.83(19) . . . . ?
C20 C21 C25 C26 104.1(2) . . . . ?
C20 C21 C25 C27 -18.7(3) . . . . ?
C21 C16 C17 C18 3.1(3) . . . . ?
C21 C16 C17 C22 -174.56(18) . . . . ?
C22 C17 C18 C19 176.6(2) . . . . ?
C28 C29 C30 C31 -174.57(17) . . . . ?
C28 C29 C34 C33 176.98(18) . . . . ?
C29 C30 C31 C32 -2.6(3) . . . . ?
C30 C29 C34 C33 -0.3(3) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C32 C33 C34 2.6(3) . . . . ?
C32 C33 C34 C29 -2.4(3) . . . . ?
C34 C29 C30 C31 2.8(3) . . . . ?
C35 As1 C28 C1 161.31(12) . . . . ?
C35 As1 C28 C29 -32.66(16) . . . . ?
C35 N3 C38 C37 -25.21(18) . . . . ?
C35 N3 C38 C44 93.06(17) . . . . ?
C35 N3 C38 C45 -145.90(15) . . . . ?
C35 N3 C46 C47 86.0(2) . . . . ?
C35 N3 C46 C51 -91.3(2) . . . . ?
C35 C36 C37 C38 -23.22(18) . . . . ?
C35 C36 C39 C40 -176.12(16) . . . . ?
C35 C36 C43 C42 -175.80(15) . . . . ?
C36 C37 C38 N3 28.39(17) . . . . ?
C36 C37 C38 C44 -88.58(18) . . . . ?
C36 C37 C38 C45 148.08(15) . . . . ?
C36 C39 C40 C41 54.3(2) . . . . ?
C37 C36 C39 C40 67.5(2) . . . . ?
C37 C36 C43 C42 -65.25(19) . . . . ?
C38 N3 C35 As1 179.82(11) . . . . ?
C38 N3 C35 C36 11.40(19) . . . . ?
C38 N3 C46 C47 -89.1(2) . . . . ?
C38 N3 C46 C51 93.6(2) . . . . ?
C39 C36 C37 C38 101.53(17) . . . . ?
C39 C36 C43 C42 57.6(2) . . . . ?
C39 C40 C41 C42 -54.7(2) . . . . ?
C40 C41 C42 C43 57.0(2) . . . . ?
C41 C42 C43 C36 -59.4(2) . . . . ?
C43 C36 C37 C38 -137.35(15) . . . . ?
C43 C36 C39 C40 -54.6(2) . . . . ?
C46 N3 C35 As1 4.2(2) . . . . ?
C46 N3 C35 C36 -164.18(15) . . . . ?
C46 N3 C38 C37 150.36(15) . . . . ?
C46 N3 C38 C44 -91.37(19) . . . . ?
C46 N3 C38 C45 29.7(2) . . . . ?
C46 C47 C48 C49 -0.4(3) . . . . ?
C46 C47 C52 C53 -108.77(19) . . . . ?
C46 C47 C52 C54 128.05(19) . . . . ?
C46 C51 C55 C56 117.9(2) . . . . ?
C46 C51 C55 C57 -118.0(2) . . . . ?
C47 C46 C51 C50 -0.5(3) . . . . ?
C47 C46 C51 C55 -179.15(16) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C48 C47 C52 C53 69.5(2) . . . . ?
C48 C47 C52 C54 -53.7(2) . . . . ?
C48 C49 C50 C51 0.1(3) . . . . ?
C49 C50 C51 C46 0.1(3) . . . . ?
C49 C50 C51 C55 178.85(18) . . . . ?
C50 C51 C55 C56 -60.7(2) . . . . ?
C50 C51 C55 C57 63.3(2) . . . . ?
C51 C46 C47 C48 0.6(3) . . . . ?
C51 C46 C47 C52 178.90(17) . . . . ?
C52 C47 C48 C49 -178.77(18) . . . . ?
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
1.9967 -4.9902 0.0080 -0.1705 -0.0396 0.0657
-2.0022 -4.9821 4.0036 -0.0849 -0.1625 -0.1406
-3.9886 1.9917 -5.0051 0.2840 -0.1312 0.0818
2.9964 4.9867 -0.0035 -0.0263 0.2230 0.0256
-4.9991 -3.9809 4.9995 0.0335 -0.2440 -0.2345
-0.0052 3.9977 4.9941 -0.0164 0.1201 -0.1899
0.9927 -2.9874 5.0036 -0.1843 -0.0014 -0.1308
-2.9942 4.9896 -1.0087 0.2278 -0.0030 -0.0507
