#------------------------------------------------------------------------------
#$Date: 2020-04-05 12:57:03 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126048.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_7126048
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, 2(Cl4 Ga)'
_chemical_formula_sum            'C57 H76 As Cl8 Ga2 N3'
_chemical_formula_weight         1301.16
_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             2019-07-04
_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                100.452(2)
_cell_angle_beta                 98.045(3)
_cell_angle_gamma                98.408(3)
_cell_formula_units_Z            4
_cell_length_a                   13.7117(5)
_cell_length_b                   24.2939(7)
_cell_length_c                   24.8610(8)
_cell_measurement_reflns_used    13698
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      24.2980
_cell_measurement_theta_min      1.7510
_cell_volume                     7937.7(5)
_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      100.01(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_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    -47.00  99.00   1.00   55.50    --   26.03   0.00-120.00  146
  2  ω    -43.00  47.00   1.00   55.50    --   26.03 -57.00-150.00   90
  3  ω    -15.00  68.00   1.00   55.50    --   26.03 -99.00  60.00   83
  4  ω      6.00  95.00   1.00   55.50    --   26.03  57.00   0.00   89
  5  ω      1.00  98.00   1.00   55.50    --   26.03  38.00 -90.00   97
  6  ω     -4.00  42.00   1.00   55.50    --   26.03  77.00-180.00   46
  7  ω      6.00  95.00   1.00   55.50    --   26.03  57.00  90.00   89
  8  ω     -4.00  42.00   1.00   55.50    --   26.03  77.00 -60.00   46
  9  ω    -15.00  28.00   1.00   55.50    --   26.03 -99.00 -60.00   43
;
_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      0.0444936000
_diffrn_orient_matrix_UB_12      -0.0113967000
_diffrn_orient_matrix_UB_13      -0.0017235000
_diffrn_orient_matrix_UB_21      0.0251601000
_diffrn_orient_matrix_UB_22      0.0266751000
_diffrn_orient_matrix_UB_23      -0.0029340000
_diffrn_orient_matrix_UB_31      0.0142890000
_diffrn_orient_matrix_UB_32      0.0082624000
_diffrn_orient_matrix_UB_33      0.0292490000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            97309
_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         25.350
_diffrn_reflns_theta_min         1.524
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.728
_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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1344
_refine_ls_number_reflns         29076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0498
_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)+(0.0599P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19032
_reflns_number_total             29076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00624f2.cif
_cod_data_source_block           compound4b
_cod_depositor_comments
'Adding full bibliography for 7126045--7126050.cif.'
_cod_database_code               7126048
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C78 H72 As F2 Ga2 N2 Cl4'
_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   0.943
_shelx_estimated_absorpt_t_min   0.801
_diffrn_oxdiff_digest_frames
;
011700a3cad12e076606fc4cc3b941148b000276cfc
;
_diffrn_oxdiff_digest_hkl
;
019dad25ea5d368dfc5d5b88c1d0edde42ea54
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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. Others
 Sof(Ga4B)=Sof(Cl17)=Sof(Cl18)=Sof(Cl19)=1-FVAR(1)
 Sof(Ga4)=Sof(Cl14)=Sof(Cl15)=Sof(Cl16)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C52(H52), C55(H55), C67(H67),
 C70(H70), C79(H79), C82(H82), C109(H109), C112(H112)
3.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), C94(H94A,H94B), C96(H96A,H96B), C97(H97A,H97B),
 C98(H98A,H98B), C99(H99A,H99B), C100(H10A,H10B)
3.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),
  C59(H59), C60(H60), C63(H63), C64(H64), C65(H65), C75(H75), C76(H76),
 C77(H77), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C105(H105),
 C106(H106), C107(H107)
3.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), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C101(H10C,H10D,H10E), C102(H10F,H10G,H10H), C110(H11D,H11E,H11F), C111(H11G,
 H11H,H11I), C113(H11J,H11K,H11L), C114(H11M,H11N,H11O)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2019-06-25
_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 1.234
_oxdiff_exptl_absorpt_empirical_full_min 0.837
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 0.63604(3) 0.39594(2) 0.25230(2) 0.02677(10) Uani 1 1 d . . . . .
N1 N 0.4111(2) 0.37048(12) 0.15906(12) 0.0239(7) Uani 1 1 d . . . . .
N2 N 0.4249(2) 0.28298(12) 0.16173(12) 0.0240(7) Uani 1 1 d . . . . .
N3 N 0.8508(2) 0.40123(12) 0.27890(12) 0.0245(7) Uani 1 1 d . . . . .
C1 C 0.4776(3) 0.33589(15) 0.16947(15) 0.0236(9) Uani 1 1 d . . . . .
C2 C 0.3156(3) 0.33765(16) 0.14270(16) 0.0312(10) Uani 1 1 d . . . . .
H2 H 0.256416 0.350540 0.132631 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3257(3) 0.28373(16) 0.14433(16) 0.0318(10) Uani 1 1 d . . . . .
H3 H 0.274338 0.252334 0.135225 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4323(3) 0.43257(15) 0.16683(16) 0.0269(9) Uani 1 1 d . . . . .
C5 C 0.4282(3) 0.46421(16) 0.21937(16) 0.0300(9) Uani 1 1 d . . . . .
C6 C 0.4525(3) 0.52343(16) 0.22694(17) 0.0323(10) Uani 1 1 d . . . . .
H6 H 0.451468 0.546259 0.261118 0.039 Uiso 1 1 calc R . . . .
C7 C 0.4786(3) 0.54849(16) 0.18304(17) 0.0332(10) Uani 1 1 d . . . . .
H7 H 0.496659 0.587797 0.188811 0.040 Uiso 1 1 calc R . . . .
C8 C 0.4779(3) 0.51586(16) 0.13198(17) 0.0314(10) Uani 1 1 d . . . . .
H8 H 0.494204 0.533611 0.103485 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4533(3) 0.45628(16) 0.12135(16) 0.0294(9) Uani 1 1 d . . . . .
C10 C 0.3941(3) 0.43802(17) 0.26612(16) 0.0367(10) Uani 1 1 d . . . . .
H10 H 0.415991 0.401133 0.263344 0.044 Uiso 1 1 calc R . . . .
C11 C 0.2802(3) 0.42693(19) 0.26042(19) 0.0490(13) Uani 1 1 d . . . . .
H11A H 0.256077 0.462240 0.261934 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.261329 0.409830 0.290204 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.251659 0.401750 0.225555 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.4398(4) 0.47352(19) 0.32419(17) 0.0516(13) Uani 1 1 d . . . . .
H12A H 0.509343 0.487710 0.325227 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.433429 0.450174 0.351231 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.405346 0.504876 0.332425 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.4443(3) 0.42201(16) 0.06332(15) 0.0291(9) Uani 1 1 d . . . . .
H13 H 0.436952 0.381754 0.065408 0.035 Uiso 1 1 calc R . . . .
C14 C 0.3497(3) 0.43042(18) 0.02722(16) 0.0391(11) Uani 1 1 d . . . . .
H14A H 0.291949 0.416765 0.042011 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.345220 0.409639 -0.010029 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.352714 0.470117 0.027070 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.5376(3) 0.43678(18) 0.03694(17) 0.0390(11) Uani 1 1 d . . . . .
H15A H 0.541741 0.474663 0.030197 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.532551 0.410377 0.002473 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.596494 0.434496 0.061734 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.4666(3) 0.23539(15) 0.17734(16) 0.0267(9) Uani 1 1 d . . . . .
C17 C 0.4843(3) 0.19278(16) 0.13634(17) 0.0308(10) Uani 1 1 d . . . . .
C18 C 0.5282(3) 0.14933(16) 0.15399(18) 0.0359(10) Uani 1 1 d . . . . .
H18 H 0.541629 0.120062 0.127866 0.043 Uiso 1 1 calc R . . . .
C19 C 0.5521(3) 0.14938(17) 0.20996(19) 0.0394(11) Uani 1 1 d . . . . .
H19 H 0.583691 0.120907 0.220999 0.047 Uiso 1 1 calc R . . . .
C20 C 0.5300(3) 0.19055(17) 0.24923(17) 0.0351(10) Uani 1 1 d . . . . .
H20 H 0.545220 0.189067 0.286527 0.042 Uiso 1 1 calc R . . . .
C21 C 0.4850(3) 0.23476(16) 0.23452(17) 0.0315(10) Uani 1 1 d . . . . .
C22 C 0.4567(3) 0.19145(16) 0.07426(16) 0.0313(10) Uani 1 1 d . . . . .
H22 H 0.450637 0.230168 0.069903 0.038 Uiso 1 1 calc R . . . .
C23 C 0.3549(3) 0.15324(18) 0.05068(17) 0.0376(11) Uani 1 1 d . . . . .
H23A H 0.359222 0.114824 0.053793 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.336397 0.154660 0.012325 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.305400 0.166297 0.071139 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.5361(3) 0.17186(18) 0.04064(18) 0.0424(11) Uani 1 1 d . . . . .
H24A H 0.601324 0.191792 0.059082 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.522953 0.179877 0.004164 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.533652 0.131719 0.037745 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.4530(3) 0.27757(17) 0.27786(16) 0.0368(11) Uani 1 1 d . . . . .
H25 H 0.449655 0.312087 0.263006 0.044 Uiso 1 1 calc R . . . .
C26 C 0.3480(4) 0.2550(2) 0.28696(19) 0.0542(14) Uani 1 1 d . . . . .
H26A H 0.302803 0.246081 0.252176 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.326197 0.283450 0.312425 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.348951 0.221368 0.302015 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.5279(4) 0.29454(19) 0.33352(17) 0.0552(14) Uani 1 1 d . . . . .
H27A H 0.525628 0.262925 0.351813 0.083 Uiso 1 1 calc GR . . . .
H27B H 0.510148 0.326216 0.356896 0.083 Uiso 1 1 calc GR . . . .
H27C H 0.594357 0.304983 0.326249 0.083 Uiso 1 1 calc GR . . . .
C28 C 0.5863(3) 0.35086(15) 0.18397(15) 0.0250(9) Uani 1 1 d . . . . .
C29 C 0.6428(3) 0.32473(15) 0.14371(15) 0.0247(9) Uani 1 1 d . . . . .
C30 C 0.6162(3) 0.32288(15) 0.08678(15) 0.0295(9) Uani 1 1 d . . . . .
H30 H 0.557163 0.334216 0.073416 0.035 Uiso 1 1 calc R . . . .
C31 C 0.6787(3) 0.30393(17) 0.05011(16) 0.0345(10) Uani 1 1 d . . . . .
H31 H 0.663118 0.304527 0.012618 0.041 Uiso 1 1 calc R . . . .
C32 C 0.7636(3) 0.28437(17) 0.06972(18) 0.0381(11) Uani 1 1 d . . . . .
H32 H 0.805149 0.272154 0.045233 0.046 Uiso 1 1 calc R . . . .
C33 C 0.7876(3) 0.28265(17) 0.12504(17) 0.0348(10) Uani 1 1 d . . . . .
H33 H 0.843469 0.267932 0.137559 0.042 Uiso 1 1 calc R . . . .
C34 C 0.7279(3) 0.30301(16) 0.16169(16) 0.0311(10) Uani 1 1 d . . . . .
H34 H 0.744647 0.302273 0.199091 0.037 Uiso 1 1 calc R . . . .
C35 C 0.7810(3) 0.41662(15) 0.24783(14) 0.0238(9) Uani 1 1 d . . . . .
C36 C 0.8176(3) 0.46401(16) 0.21970(15) 0.0277(9) Uani 1 1 d . . . . .
C37 C 0.9282(3) 0.48054(16) 0.24839(15) 0.0288(9) Uani 1 1 d . . . . .
H37A H 0.970595 0.489446 0.221908 0.035 Uiso 1 1 calc R . . . .
H37B H 0.936809 0.513653 0.278174 0.035 Uiso 1 1 calc R . . . .
C38 C 0.9560(3) 0.42959(16) 0.27156(15) 0.0286(9) Uani 1 1 d . . . . .
C39 C 0.8025(3) 0.44538(16) 0.15540(14) 0.0292(9) Uani 1 1 d . . . . .
H39A H 0.839069 0.414745 0.145716 0.035 Uiso 1 1 calc R . . . .
H39B H 0.732096 0.431075 0.141013 0.035 Uiso 1 1 calc R . . . .
C40 C 0.8386(3) 0.49462(17) 0.12842(17) 0.0380(11) Uani 1 1 d . . . . .
H40A H 0.824852 0.481960 0.088371 0.046 Uiso 1 1 calc R . . . .
H40B H 0.910325 0.506405 0.139821 0.046 Uiso 1 1 calc R . . . .
C41 C 0.7865(3) 0.54535(17) 0.14489(16) 0.0391(11) Uani 1 1 d . . . . .
H41A H 0.814869 0.576997 0.129814 0.047 Uiso 1 1 calc R . . . .
H41B H 0.715876 0.535056 0.129086 0.047 Uiso 1 1 calc R . . . .
C42 C 0.7983(3) 0.56356(16) 0.20761(16) 0.0361(10) Uani 1 1 d . . . . .
H42A H 0.761179 0.594092 0.216650 0.043 Uiso 1 1 calc R . . . .
H42B H 0.868275 0.577874 0.223048 0.043 Uiso 1 1 calc R . . . .
C43 C 0.7602(3) 0.51391(15) 0.23362(16) 0.0314(10) Uani 1 1 d . . . . .
H43A H 0.689276 0.500864 0.219721 0.038 Uiso 1 1 calc R . . . .
H43B H 0.768981 0.526607 0.273582 0.038 Uiso 1 1 calc R . . . .
C44 C 1.0271(3) 0.44607(18) 0.32672(16) 0.0416(11) Uani 1 1 d . . . . .
H44A H 1.002660 0.473640 0.351757 0.062 Uiso 1 1 calc GR . . . .
H44B H 1.092227 0.462043 0.321014 0.062 Uiso 1 1 calc GR . . . .
H44C H 1.031505 0.412933 0.342277 0.062 Uiso 1 1 calc GR . . . .
C45 C 0.9978(3) 0.38920(17) 0.23010(16) 0.0344(10) Uani 1 1 d . . . . .
H45A H 1.018742 0.359434 0.247115 0.052 Uiso 1 1 calc GR . . . .
H45B H 1.054132 0.409763 0.218857 0.052 Uiso 1 1 calc GR . . . .
H45C H 0.947068 0.372934 0.198185 0.052 Uiso 1 1 calc GR . . . .
C46 C 0.8336(3) 0.36981(16) 0.32333(15) 0.0289(9) Uani 1 1 d . . . . .
C47 C 0.8448(3) 0.31200(16) 0.31760(15) 0.0290(9) Uani 1 1 d . . . . .
C48 C 0.8230(3) 0.28591(17) 0.36146(16) 0.0393(11) Uani 1 1 d . . . . .
H48 H 0.829833 0.248096 0.359389 0.047 Uiso 1 1 calc R . . . .
C49 C 0.7918(4) 0.31403(18) 0.40746(17) 0.0437(12) Uani 1 1 d . . . . .
H49 H 0.775462 0.294804 0.434980 0.052 Uiso 1 1 calc R . . . .
C50 C 0.7849(3) 0.37107(17) 0.41268(16) 0.0395(11) Uani 1 1 d . . . . .
H50 H 0.766053 0.390202 0.444425 0.047 Uiso 1 1 calc R . . . .
C51 C 0.8059(3) 0.40026(17) 0.37083(16) 0.0354(10) Uani 1 1 d . . . . .
C52 C 0.8850(3) 0.27751(16) 0.27101(16) 0.0312(10) Uani 1 1 d . . . . .
H52 H 0.887362 0.298747 0.241118 0.037 Uiso 1 1 calc R . . . .
C53 C 0.8177(3) 0.22003(17) 0.24753(17) 0.0421(11) Uani 1 1 d . . . . .
H53A H 0.820617 0.196879 0.274979 0.063 Uiso 1 1 calc GR . . . .
H53B H 0.840040 0.201494 0.215162 0.063 Uiso 1 1 calc GR . . . .
H53C H 0.750096 0.225465 0.237650 0.063 Uiso 1 1 calc GR . . . .
C54 C 0.9906(3) 0.26897(19) 0.29111(18) 0.0436(11) Uani 1 1 d . . . . .
H54A H 1.031527 0.305092 0.308458 0.065 Uiso 1 1 calc GR . . . .
H54B H 1.018210 0.251840 0.260099 0.065 Uiso 1 1 calc GR . . . .
H54C H 0.988847 0.244585 0.317455 0.065 Uiso 1 1 calc GR . . . .
C55 C 0.8020(4) 0.46358(17) 0.38298(17) 0.0464(13) Uani 1 1 d . . . . .
H55 H 0.815712 0.478915 0.350428 0.056 Uiso 1 1 calc R . . . .
C56 C 0.7000(4) 0.4750(2) 0.39465(19) 0.0649(16) Uani 1 1 d . . . . .
H56A H 0.648956 0.452951 0.365039 0.097 Uiso 1 1 calc GR . . . .
H56B H 0.697801 0.514647 0.397268 0.097 Uiso 1 1 calc GR . . . .
H56C H 0.688995 0.464436 0.428999 0.097 Uiso 1 1 calc GR . . . .
C57 C 0.8823(4) 0.49510(19) 0.43307(17) 0.0637(17) Uani 1 1 d . . . . .
H57A H 0.868275 0.481767 0.465712 0.096 Uiso 1 1 calc GR . . . .
H57B H 0.881784 0.535197 0.438556 0.096 Uiso 1 1 calc GR . . . .
H57C H 0.946969 0.487993 0.426154 0.096 Uiso 1 1 calc GR . . . .
As2 As 0.84839(3) 0.10243(2) 0.73823(2) 0.02325(10) Uani 1 1 d . . . . .
N4 N 1.0693(2) 0.12849(12) 0.83147(12) 0.0229(7) Uani 1 1 d . . . . .
N5 N 1.0473(2) 0.21621(12) 0.84010(12) 0.0229(7) Uani 1 1 d . . . . .
N6 N 0.6371(2) 0.07776(13) 0.69847(12) 0.0246(7) Uani 1 1 d . . . . .
C58 C 0.9993(3) 0.16154(15) 0.82485(14) 0.0208(8) Uani 1 1 d . . . . .
C59 C 1.1615(3) 0.16268(16) 0.85183(15) 0.0275(9) Uani 1 1 d . . . . .
H59 H 1.221889 0.150446 0.860425 0.033 Uiso 1 1 calc R . . . .
C60 C 1.1479(3) 0.21654(17) 0.85688(15) 0.0285(9) Uani 1 1 d . . . . .
H60 H 1.197389 0.248663 0.869481 0.034 Uiso 1 1 calc R . . . .
C61 C 1.0543(3) 0.06708(15) 0.81188(15) 0.0244(9) Uani 1 1 d . . . . .
C62 C 1.0655(3) 0.04738(16) 0.75643(15) 0.0291(9) Uani 1 1 d . . . . .
C63 C 1.0451(3) -0.01079(17) 0.73739(17) 0.0374(11) Uani 1 1 d . . . . .
H63 H 1.048944 -0.025753 0.700725 0.045 Uiso 1 1 calc R . . . .
C64 C 1.0192(3) -0.04694(18) 0.77151(18) 0.0398(11) Uani 1 1 d . . . . .
H64 H 1.004135 -0.085870 0.757050 0.048 Uiso 1 1 calc R . . . .
C65 C 1.0147(3) -0.02726(17) 0.82681(18) 0.0366(11) Uani 1 1 d . . . . .
H65 H 0.999453 -0.052831 0.849356 0.044 Uiso 1 1 calc R . . . .
C66 C 1.0335(3) 0.03210(16) 0.84892(16) 0.0292(9) Uani 1 1 d . . . . .
C67 C 1.1078(3) 0.08769(18) 0.72107(16) 0.0345(10) Uani 1 1 d . . . . .
H67 H 1.101991 0.126463 0.738142 0.041 Uiso 1 1 calc R . . . .
C68 C 1.2186(3) 0.08512(19) 0.72334(18) 0.0408(11) Uani 1 1 d . . . . .
H68A H 1.226309 0.047128 0.707895 0.061 Uiso 1 1 calc GR . . . .
H68B H 1.252224 0.095764 0.761234 0.061 Uiso 1 1 calc GR . . . .
H68C H 1.247237 0.110861 0.702334 0.061 Uiso 1 1 calc GR . . . .
C69 C 1.0551(3) 0.0752(2) 0.66053(16) 0.0469(12) Uani 1 1 d . . . . .
H69A H 0.987517 0.081722 0.659208 0.070 Uiso 1 1 calc GR . . . .
H69B H 1.054805 0.036312 0.643843 0.070 Uiso 1 1 calc GR . . . .
H69C H 1.090014 0.099810 0.640595 0.070 Uiso 1 1 calc GR . . . .
C70 C 1.0391(3) 0.05428(17) 0.91054(15) 0.0312(10) Uani 1 1 d . . . . .
H70 H 1.045226 0.095719 0.916378 0.037 Uiso 1 1 calc R . . . .
C71 C 1.1330(3) 0.04176(18) 0.94311(17) 0.0408(11) Uani 1 1 d . . . . .
H71A H 1.190807 0.057971 0.929795 0.061 Uiso 1 1 calc GR . . . .
H71B H 1.129575 0.001368 0.938282 0.061 Uiso 1 1 calc GR . . . .
H71C H 1.137950 0.058049 0.981785 0.061 Uiso 1 1 calc GR . . . .
C72 C 0.9451(3) 0.03185(18) 0.93316(17) 0.0386(11) Uani 1 1 d . . . . .
H72A H 0.940833 -0.008182 0.931855 0.058 Uiso 1 1 calc GR . . . .
H72B H 0.886569 0.038381 0.910851 0.058 Uiso 1 1 calc GR . . . .
H72C H 0.949456 0.051398 0.970850 0.058 Uiso 1 1 calc GR . . . .
C73 C 1.0051(3) 0.26610(15) 0.83046(15) 0.0254(9) Uani 1 1 d . . . . .
C74 C 0.9882(3) 0.30425(16) 0.87587(15) 0.0274(9) Uani 1 1 d . . . . .
C75 C 0.9507(3) 0.35189(16) 0.86464(17) 0.0342(10) Uani 1 1 d . . . . .
H75 H 0.937729 0.378287 0.893660 0.041 Uiso 1 1 calc R . . . .
C76 C 0.9324(3) 0.36060(17) 0.81095(17) 0.0382(11) Uani 1 1 d . . . . .
H76 H 0.906614 0.392578 0.804390 0.046 Uiso 1 1 calc R . . . .
C77 C 0.9516(3) 0.32284(17) 0.76724(17) 0.0351(10) Uani 1 1 d . . . . .
H77 H 0.938861 0.329613 0.731501 0.042 Uiso 1 1 calc R . . . .
C78 C 0.9897(3) 0.27473(16) 0.77565(16) 0.0289(9) Uani 1 1 d . . . . .
C79 C 1.0133(3) 0.29638(16) 0.93553(15) 0.0311(10) Uani 1 1 d . . . . .
H79 H 1.017482 0.256224 0.934052 0.037 Uiso 1 1 calc R . . . .
C80 C 1.1157(3) 0.33154(18) 0.96348(16) 0.0392(11) Uani 1 1 d . . . . .
H80A H 1.113052 0.371263 0.966744 0.059 Uiso 1 1 calc GR . . . .
H80B H 1.165207 0.321723 0.941477 0.059 Uiso 1 1 calc GR . . . .
H80C H 1.132946 0.323685 0.999754 0.059 Uiso 1 1 calc GR . . . .
C81 C 0.9335(3) 0.31058(17) 0.96957(16) 0.0363(10) Uani 1 1 d . . . . .
H81A H 0.869033 0.290929 0.949686 0.054 Uiso 1 1 calc GR . . . .
H81B H 0.934201 0.350835 0.976185 0.054 Uiso 1 1 calc GR . . . .
H81C H 0.946590 0.298988 1.004408 0.054 Uiso 1 1 calc GR . . . .
C82 C 1.0211(3) 0.23596(17) 0.72806(15) 0.0318(10) Uani 1 1 d . . . . .
H82 H 1.021256 0.198686 0.737894 0.038 Uiso 1 1 calc R . . . .
C83 C 1.1283(3) 0.2598(2) 0.72284(18) 0.0502(13) Uani 1 1 d . . . . .
H83A H 1.171143 0.265242 0.758066 0.075 Uiso 1 1 calc GR . . . .
H83B H 1.129689 0.295620 0.711480 0.075 Uiso 1 1 calc GR . . . .
H83C H 1.151138 0.233607 0.695689 0.075 Uiso 1 1 calc GR . . . .
C84 C 0.9494(3) 0.22710(19) 0.67234(16) 0.0428(12) Uani 1 1 d . . . . .
H84A H 0.954991 0.261959 0.659053 0.064 Uiso 1 1 calc GR . . . .
H84B H 0.881906 0.215905 0.677609 0.064 Uiso 1 1 calc GR . . . .
H84C H 0.966793 0.197928 0.645667 0.064 Uiso 1 1 calc GR . . . .
C85 C 0.8905(3) 0.14336(14) 0.80940(14) 0.0221(8) Uani 1 1 d . . . . .
C86 C 0.8295(3) 0.16079(14) 0.85099(15) 0.0229(9) Uani 1 1 d . . . . .
C87 C 0.8612(3) 0.15880(15) 0.90690(14) 0.0255(9) Uani 1 1 d . . . . .
H87 H 0.924296 0.150824 0.918224 0.031 Uiso 1 1 calc R . . . .
C88 C 0.7979(3) 0.16882(17) 0.94468(17) 0.0370(11) Uani 1 1 d . . . . .
H88 H 0.817291 0.165799 0.981251 0.044 Uiso 1 1 calc R . . . .
C89 C 0.7068(3) 0.18315(19) 0.92901(19) 0.0475(13) Uani 1 1 d . . . . .
H89 H 0.665556 0.190456 0.955156 0.057 Uiso 1 1 calc R . . . .
C90 C 0.6757(3) 0.18686(18) 0.87477(19) 0.0420(11) Uani 1 1 d . . . . .
H90 H 0.613833 0.196763 0.864414 0.050 Uiso 1 1 calc R . . . .
C91 C 0.7364(3) 0.17588(15) 0.83624(16) 0.0300(9) Uani 1 1 d . . . . .
H91 H 0.715347 0.178511 0.799717 0.036 Uiso 1 1 calc R . . . .
C92 C 0.7051(3) 0.06968(16) 0.73666(14) 0.0228(8) Uani 1 1 d . . . . .
C93 C 0.6692(3) 0.02035(15) 0.76309(14) 0.0225(8) Uani 1 1 d . . . . .
C94 C 0.5636(3) -0.00288(16) 0.72781(15) 0.0269(9) Uani 1 1 d . . . . .
H94A H 0.565379 -0.036346 0.700195 0.032 Uiso 1 1 calc R . . . .
H94B H 0.516287 -0.013276 0.751393 0.032 Uiso 1 1 calc R . . . .
C95 C 0.5322(3) 0.04425(17) 0.69948(16) 0.0303(10) Uani 1 1 d . . . . .
C96 C 0.6686(3) 0.03637(15) 0.82601(14) 0.0268(9) Uani 1 1 d . . . . .
H96A H 0.734742 0.055758 0.844909 0.032 Uiso 1 1 calc R . . . .
H96B H 0.622117 0.062352 0.832636 0.032 Uiso 1 1 calc R . . . .
C97 C 0.6384(3) -0.01605(16) 0.84992(16) 0.0353(10) Uani 1 1 d . . . . .
H97A H 0.568921 -0.032451 0.834804 0.042 Uiso 1 1 calc R . . . .
H97B H 0.644336 -0.004792 0.889884 0.042 Uiso 1 1 calc R . . . .
C98 C 0.7042(3) -0.06092(17) 0.83625(18) 0.0390(11) Uani 1 1 d . . . . .
H98A H 0.771405 -0.046767 0.856799 0.047 Uiso 1 1 calc R . . . .
H98B H 0.678040 -0.095127 0.848258 0.047 Uiso 1 1 calc R . . . .
C99 C 0.7086(3) -0.07560(16) 0.77535(17) 0.0372(11) Uani 1 1 d . . . . .
H99A H 0.643215 -0.094760 0.755125 0.045 Uiso 1 1 calc R . . . .
H99B H 0.755482 -0.101474 0.769347 0.045 Uiso 1 1 calc R . . . .
C100 C 0.7410(3) -0.02285(15) 0.75332(16) 0.0289(9) Uani 1 1 d . . . . .
H10A H 0.741894 -0.033544 0.713878 0.035 Uiso 1 1 calc R . . . .
H10B H 0.808307 -0.005130 0.771730 0.035 Uiso 1 1 calc R . . . .
C101 C 0.4710(3) 0.02359(19) 0.64178(16) 0.0422(12) Uani 1 1 d . . . . .
H10C H 0.502559 -0.003409 0.620393 0.063 Uiso 1 1 calc GR . . . .
H10D H 0.466546 0.055294 0.624011 0.063 Uiso 1 1 calc GR . . . .
H10E H 0.404989 0.005806 0.644368 0.063 Uiso 1 1 calc GR . . . .
C102 C 0.4774(3) 0.08283(17) 0.73562(17) 0.0370(11) Uani 1 1 d . . . . .
H10F H 0.461306 0.112791 0.717415 0.056 Uiso 1 1 calc GR . . . .
H10G H 0.519502 0.098953 0.770839 0.056 Uiso 1 1 calc GR . . . .
H10H H 0.416851 0.060953 0.741286 0.056 Uiso 1 1 calc GR . . . .
C103 C 0.6602(3) 0.10919(17) 0.65527(15) 0.0294(10) Uani 1 1 d . . . . .
C104 C 0.6492(3) 0.16678(19) 0.66113(17) 0.0381(11) Uani 1 1 d . . . . .
C105 C 0.6794(4) 0.1937(2) 0.61880(19) 0.0549(14) Uani 1 1 d . . . . .
H105 H 0.673203 0.231541 0.620243 0.066 Uiso 1 1 calc R . . . .
C106 C 0.7175(4) 0.1659(3) 0.57585(19) 0.0637(16) Uani 1 1 d . . . . .
H106 H 0.739620 0.185576 0.549804 0.076 Uiso 1 1 calc R . . . .
C107 C 0.7236(4) 0.1090(2) 0.57057(18) 0.0537(14) Uani 1 1 d . . . . .
H107 H 0.747825 0.090608 0.540374 0.064 Uiso 1 1 calc R . . . .
C108 C 0.6937(3) 0.07841(19) 0.61006(17) 0.0393(11) Uani 1 1 d . . . . .
C109 C 0.6076(3) 0.20032(17) 0.70665(17) 0.0389(11) Uani 1 1 d . . . . .
H109 H 0.598090 0.177109 0.734519 0.047 Uiso 1 1 calc R . . . .
C110 C 0.6787(4) 0.25609(18) 0.73541(19) 0.0518(13) Uani 1 1 d . . . . .
H11D H 0.684235 0.280958 0.709652 0.078 Uiso 1 1 calc GR . . . .
H11E H 0.743561 0.247979 0.747885 0.078 Uiso 1 1 calc GR . . . .
H11F H 0.652773 0.274134 0.766658 0.078 Uiso 1 1 calc GR . . . .
C111 C 0.5046(4) 0.2126(2) 0.6832(2) 0.0584(14) Uani 1 1 d . . . . .
H11G H 0.460750 0.177401 0.665850 0.088 Uiso 1 1 calc GR . . . .
H11H H 0.512361 0.235995 0.656330 0.088 Uiso 1 1 calc GR . . . .
H11I H 0.476483 0.232021 0.712891 0.088 Uiso 1 1 calc GR . . . .
C112 C 0.6951(3) 0.0155(2) 0.59890(17) 0.0458(12) Uani 1 1 d . . . . .
H112 H 0.664722 -0.000259 0.627487 0.055 Uiso 1 1 calc R . . . .
C113 C 0.7998(3) 0.0015(2) 0.60145(18) 0.0542(14) Uani 1 1 d . . . . .
H11J H 0.836586 0.015348 0.638446 0.081 Uiso 1 1 calc GR . . . .
H11K H 0.833412 0.019251 0.575989 0.081 Uiso 1 1 calc GR . . . .
H11L H 0.795601 -0.038952 0.591538 0.081 Uiso 1 1 calc GR . . . .
C114 C 0.6318(4) -0.0143(2) 0.54201(17) 0.0595(15) Uani 1 1 d . . . . .
H11M H 0.664043 -0.002749 0.512977 0.089 Uiso 1 1 calc GR . . . .
H11N H 0.566624 -0.003982 0.539395 0.089 Uiso 1 1 calc GR . . . .
H11O H 0.625428 -0.054765 0.538252 0.089 Uiso 1 1 calc GR . . . .
Ga1 Ga 0.04508(3) 0.19801(2) 0.09640(2) 0.02924(11) Uani 1 1 d . . . . .
Cl1 Cl 0.09278(9) 0.18704(5) 0.01591(4) 0.0459(3) Uani 1 1 d . . . . .
Cl2 Cl -0.10654(8) 0.15369(5) 0.09054(5) 0.0463(3) Uani 1 1 d . . . . .
Cl3 Cl 0.05698(8) 0.28923(4) 0.12710(5) 0.0389(3) Uani 1 1 d . . . . .
Cl4 Cl 0.14319(8) 0.16489(5) 0.15415(5) 0.0442(3) Uani 1 1 d . . . . .
Ga2 Ga 0.81842(4) 0.11028(2) 0.38818(2) 0.03653(13) Uani 1 1 d . . . . .
Cl5 Cl 0.70495(10) 0.09137(6) 0.31408(5) 0.0671(4) Uani 1 1 d . . . . .
Cl6 Cl 0.79240(12) 0.18121(5) 0.44749(5) 0.0669(4) Uani 1 1 d . . . . .
Cl7 Cl 0.96403(9) 0.13440(5) 0.36683(5) 0.0500(3) Uani 1 1 d . . . . .
Cl8 Cl 0.81227(9) 0.03569(4) 0.42493(4) 0.0444(3) Uani 1 1 d . . . . .
Ga3 Ga 0.43554(3) 0.28536(2) 0.88814(2) 0.03286(12) Uani 1 1 d . . . . .
Cl9 Cl 0.39280(10) 0.26949(6) 0.96572(5) 0.0627(4) Uani 1 1 d . . . . .
Cl10 Cl 0.59153(8) 0.32502(5) 0.90063(5) 0.0476(3) Uani 1 1 d . . . . .
Cl11 Cl 0.34019(8) 0.34056(5) 0.85745(5) 0.0468(3) Uani 1 1 d . . . . .
Cl12 Cl 0.40948(9) 0.20480(5) 0.82892(6) 0.0622(4) Uani 1 1 d . . . . .
Cl13 Cl 0.78278(12) 0.41141(6) 0.69009(5) 0.0677(4) Uani 1 1 d . . . . .
Ga4 Ga 0.8210(4) 0.39481(14) 0.61233(13) 0.0397(7) Uani 0.549(14) 1 d . . P A 1
Cl14 Cl 0.7931(7) 0.46263(19) 0.56942(15) 0.0560(18) Uani 0.549(14) 1 d . . P A
1
Cl15 Cl 0.9792(5) 0.3895(3) 0.6274(3) 0.0607(13) Uani 0.549(14) 1 d . . P A 1
Cl16 Cl 0.7355(7) 0.3168(3) 0.5614(3) 0.075(2) Uani 0.549(14) 1 d . . P A 1
Ga4B Ga 0.8616(7) 0.38666(18) 0.61241(15) 0.0456(12) Uani 0.451(14) 1 d . . P A
2
Cl17 Cl 0.8516(8) 0.4497(2) 0.56064(18) 0.056(2) Uani 0.451(14) 1 d . . P A 2
Cl18 Cl 1.0194(7) 0.3822(3) 0.6370(3) 0.0544(17) Uani 0.451(14) 1 d . . P A 2
Cl19 Cl 0.7825(8) 0.3060(3) 0.5623(4) 0.070(2) Uani 0.451(14) 1 d . . P A 2
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
0 0 1 0.0214
0 0 -1 0.0214
0 1 0 0.0493
0 -1 0 0.0493
5 -4 -3 0.0588
-5 4 3 0.0588
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 101.89(15) . . ?
C1 N1 C2 108.8(3) . . ?
C1 N1 C4 127.0(3) . . ?
C2 N1 C4 124.2(3) . . ?
C1 N2 C3 109.2(3) . . ?
C1 N2 C16 123.9(3) . . ?
C3 N2 C16 126.4(3) . . ?
C35 N3 C38 111.2(3) . . ?
C35 N3 C46 124.1(3) . . ?
C46 N3 C38 123.7(3) . . ?
N1 C1 C28 128.0(3) . . ?
N2 C1 N1 107.1(3) . . ?
N2 C1 C28 124.8(3) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.6(4) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 125.9 . . ?
C2 C3 N2 108.3(3) . . ?
C2 C3 H3 125.9 . . ?
C5 C4 N1 117.2(3) . . ?
C5 C4 C9 124.6(3) . . ?
C9 C4 N1 118.2(3) . . ?
C4 C5 C10 123.8(3) . . ?
C6 C5 C4 116.6(4) . . ?
C6 C5 C10 119.5(4) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C13 123.9(3) . . ?
C8 C9 C4 115.7(4) . . ?
C8 C9 C13 120.3(3) . . ?
C5 C10 H10 107.3 . . ?
C5 C10 C11 111.7(3) . . ?
C5 C10 C12 113.5(3) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 109.3(4) . . ?
C12 C10 H10 107.3 . . ?
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 107.9 . . ?
C9 C13 C14 109.4(3) . . ?
C9 C13 C15 112.6(3) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 110.9(3) . . ?
C15 C13 H13 107.9 . . ?
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 119.6(3) . . ?
C17 C16 C21 123.5(4) . . ?
C21 C16 N2 116.9(3) . . ?
C16 C17 C18 116.9(4) . . ?
C16 C17 C22 123.1(4) . . ?
C18 C17 C22 120.0(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.6(4) . . ?
C20 C21 C16 116.4(4) . . ?
C20 C21 C25 121.0(4) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 110.2(3) . . ?
C17 C22 C24 113.1(3) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C24 109.9(3) . . ?
C24 C22 H22 107.8 . . ?
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 107.4 . . ?
C21 C25 C26 109.8(3) . . ?
C21 C25 C27 113.2(4) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 111.2(4) . . ?
C27 C25 H25 107.4 . . ?
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 116.3(3) . . ?
C1 C28 C29 116.1(3) . . ?
C29 C28 As1 127.5(3) . . ?
C30 C29 C28 121.3(4) . . ?
C34 C29 C28 120.2(3) . . ?
C34 C29 C30 118.4(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(4) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
N3 C35 As1 122.7(3) . . ?
N3 C35 C36 114.0(3) . . ?
C36 C35 As1 121.3(3) . . ?
C35 C36 C37 100.9(3) . . ?
C35 C36 C39 113.3(3) . . ?
C35 C36 C43 109.4(3) . . ?
C37 C36 C39 114.3(3) . . ?
C37 C36 C43 111.0(3) . . ?
C43 C36 C39 107.8(3) . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.3(3) . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C37 C38 N3 99.8(3) . . ?
C44 C38 N3 110.8(3) . . ?
C44 C38 C37 113.7(3) . . ?
C44 C38 C45 110.0(4) . . ?
C45 C38 N3 110.0(3) . . ?
C45 C38 C37 112.1(3) . . ?
C36 C39 H39A 109.3 . . ?
C36 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C36 111.7(3) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 C41 111.2(3) . . ?
H40A C40 H40B 108.0 . . ?
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 111.4(3) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.2(3) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C36 C43 H43A 109.5 . . ?
C36 C43 H43B 109.5 . . ?
C42 C43 C36 110.8(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
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 121.0(3) . . ?
C51 C46 N3 116.5(3) . . ?
C51 C46 C47 122.5(3) . . ?
C46 C47 C52 126.3(3) . . ?
C48 C47 C46 116.1(4) . . ?
C48 C47 C52 117.4(4) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 C47 122.6(4) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 120.9(4) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C55 126.1(3) . . ?
C50 C51 C46 117.9(4) . . ?
C50 C51 C55 116.0(4) . . ?
C47 C52 H52 108.2 . . ?
C47 C52 C53 111.5(3) . . ?
C47 C52 C54 110.7(3) . . ?
C53 C52 H52 108.2 . . ?
C54 C52 H52 108.2 . . ?
C54 C52 C53 109.8(3) . . ?
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 C57 110.7(4) . . ?
C56 C55 C51 112.0(4) . . ?
C56 C55 H55 108.4 . . ?
C56 C55 C57 108.9(4) . . ?
C57 C55 H55 108.4 . . ?
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 . . ?
C85 As2 C92 104.02(15) . . ?
C58 N4 C59 109.2(3) . . ?
C58 N4 C61 125.8(3) . . ?
C59 N4 C61 124.3(3) . . ?
C58 N5 C60 108.6(3) . . ?
C58 N5 C73 126.0(3) . . ?
C60 N5 C73 124.5(3) . . ?
C92 N6 C95 112.1(3) . . ?
C92 N6 C103 123.2(3) . . ?
C103 N6 C95 124.3(3) . . ?
N4 C58 N5 106.9(3) . . ?
N4 C58 C85 127.7(3) . . ?
N5 C58 C85 125.2(3) . . ?
N4 C59 H59 126.4 . . ?
C60 C59 N4 107.3(4) . . ?
C60 C59 H59 126.4 . . ?
N5 C60 H60 126.0 . . ?
C59 C60 N5 108.0(3) . . ?
C59 C60 H60 126.0 . . ?
C62 C61 N4 116.8(3) . . ?
C66 C61 N4 118.6(3) . . ?
C66 C61 C62 124.5(3) . . ?
C61 C62 C67 122.0(3) . . ?
C63 C62 C61 116.2(4) . . ?
C63 C62 C67 121.5(4) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.2(4) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 119.0 . . ?
C63 C64 C65 122.0(4) . . ?
C65 C64 H64 119.0 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.7(4) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 116.1(4) . . ?
C61 C66 C70 123.3(3) . . ?
C65 C66 C70 120.4(4) . . ?
C62 C67 H67 108.0 . . ?
C68 C67 C62 108.0(3) . . ?
C68 C67 H67 108.0 . . ?
C68 C67 C69 109.8(3) . . ?
C69 C67 C62 114.8(3) . . ?
C69 C67 H67 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 107.2 . . ?
C66 C70 C71 110.2(3) . . ?
C66 C70 C72 113.8(3) . . ?
C71 C70 H70 107.2 . . ?
C71 C70 C72 110.9(3) . . ?
C72 C70 H70 107.2 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N5 118.8(3) . . ?
C74 C73 C78 123.5(4) . . ?
C78 C73 N5 117.5(3) . . ?
C73 C74 C79 122.6(3) . . ?
C75 C74 C73 116.6(3) . . ?
C75 C74 C79 120.7(4) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 121.0(4) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 121.1(4) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.8(4) . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C82 122.1(4) . . ?
C77 C78 C73 116.9(4) . . ?
C77 C78 C82 120.8(3) . . ?
C74 C79 H79 107.6 . . ?
C74 C79 C80 110.4(3) . . ?
C80 C79 H79 107.6 . . ?
C81 C79 C74 112.6(3) . . ?
C81 C79 H79 107.6 . . ?
C81 C79 C80 110.7(3) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 107.7 . . ?
C78 C82 C83 108.9(3) . . ?
C78 C82 C84 113.4(4) . . ?
C83 C82 H82 107.7 . . ?
C83 C82 C84 111.1(3) . . ?
C84 C82 H82 107.7 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C58 C85 As2 114.4(3) . . ?
C86 C85 As2 128.2(3) . . ?
C86 C85 C58 117.4(3) . . ?
C87 C86 C85 119.8(3) . . ?
C91 C86 C85 121.5(3) . . ?
C91 C86 C87 118.5(3) . . ?
C86 C87 H87 120.3 . . ?
C88 C87 C86 119.3(4) . . ?
C88 C87 H87 120.3 . . ?
C87 C88 H88 119.6 . . ?
C89 C88 C87 120.8(4) . . ?
C89 C88 H88 119.6 . . ?
C88 C89 H89 119.7 . . ?
C88 C89 C90 120.6(4) . . ?
C90 C89 H89 119.7 . . ?
C89 C90 H90 120.2 . . ?
C91 C90 C89 119.7(4) . . ?
C91 C90 H90 120.2 . . ?
C86 C91 H91 119.5 . . ?
C90 C91 C86 121.0(4) . . ?
C90 C91 H91 119.5 . . ?
N6 C92 As2 119.0(3) . . ?
N6 C92 C93 112.7(3) . . ?
C93 C92 As2 125.3(3) . . ?
C92 C93 C94 101.4(3) . . ?
C92 C93 C96 115.1(3) . . ?
C92 C93 C100 106.7(3) . . ?
C96 C93 C94 113.6(3) . . ?
C96 C93 C100 108.4(3) . . ?
C100 C93 C94 111.5(3) . . ?
C93 C94 H94A 110.2 . . ?
C93 C94 H94B 110.2 . . ?
H94A C94 H94B 108.5 . . ?
C95 C94 C93 107.5(3) . . ?
C95 C94 H94A 110.2 . . ?
C95 C94 H94B 110.2 . . ?
C94 C95 N6 99.5(3) . . ?
C101 C95 N6 112.0(3) . . ?
C101 C95 C94 114.8(3) . . ?
C101 C95 C102 109.8(4) . . ?
C102 C95 N6 108.7(3) . . ?
C102 C95 C94 111.6(3) . . ?
C93 C96 H96A 109.3 . . ?
C93 C96 H96B 109.3 . . ?
H96A C96 H96B 107.9 . . ?
C97 C96 C93 111.7(3) . . ?
C97 C96 H96A 109.3 . . ?
C97 C96 H96B 109.3 . . ?
C96 C97 H97A 109.3 . . ?
C96 C97 H97B 109.3 . . ?
C96 C97 C98 111.5(3) . . ?
H97A C97 H97B 108.0 . . ?
C98 C97 H97A 109.3 . . ?
C98 C97 H97B 109.3 . . ?
C97 C98 H98A 109.1 . . ?
C97 C98 H98B 109.1 . . ?
H98A C98 H98B 107.8 . . ?
C99 C98 C97 112.6(3) . . ?
C99 C98 H98A 109.1 . . ?
C99 C98 H98B 109.1 . . ?
C98 C99 H99A 109.4 . . ?
C98 C99 H99B 109.4 . . ?
C98 C99 C100 111.3(3) . . ?
H99A C99 H99B 108.0 . . ?
C100 C99 H99A 109.4 . . ?
C100 C99 H99B 109.4 . . ?
C93 C100 H10A 109.4 . . ?
C93 C100 H10B 109.4 . . ?
C99 C100 C93 111.2(3) . . ?
C99 C100 H10A 109.4 . . ?
C99 C100 H10B 109.4 . . ?
H10A C100 H10B 108.0 . . ?
C95 C101 H10C 109.5 . . ?
C95 C101 H10D 109.5 . . ?
C95 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C95 C102 H10F 109.5 . . ?
C95 C102 H10G 109.5 . . ?
C95 C102 H10H 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C104 C103 N6 120.1(3) . . ?
C108 C103 N6 115.6(4) . . ?
C108 C103 C104 124.3(4) . . ?
C103 C104 C105 115.1(4) . . ?
C103 C104 C109 126.2(3) . . ?
C105 C104 C109 118.7(4) . . ?
C104 C105 H105 119.0 . . ?
C106 C105 C104 122.1(5) . . ?
C106 C105 H105 119.0 . . ?
C105 C106 H106 119.5 . . ?
C105 C106 C107 120.9(5) . . ?
C107 C106 H106 119.5 . . ?
C106 C107 H107 119.5 . . ?
C106 C107 C108 121.0(5) . . ?
C108 C107 H107 119.5 . . ?
C103 C108 C112 125.9(4) . . ?
C107 C108 C103 116.4(4) . . ?
C107 C108 C112 117.7(4) . . ?
C104 C109 H109 108.1 . . ?
C104 C109 C110 112.2(4) . . ?
C104 C109 C111 109.8(4) . . ?
C110 C109 H109 108.1 . . ?
C110 C109 C111 110.4(4) . . ?
C111 C109 H109 108.1 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C108 C112 H112 107.7 . . ?
C108 C112 C113 113.4(4) . . ?
C108 C112 C114 111.0(4) . . ?
C113 C112 H112 107.7 . . ?
C113 C112 C114 109.1(4) . . ?
C114 C112 H112 107.7 . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C112 C114 H11M 109.5 . . ?
C112 C114 H11N 109.5 . . ?
C112 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
Cl1 Ga1 Cl3 107.15(5) . . ?
Cl2 Ga1 Cl1 111.47(5) . . ?
Cl2 Ga1 Cl3 111.09(5) . . ?
Cl2 Ga1 Cl4 108.16(4) . . ?
Cl4 Ga1 Cl1 110.15(5) . . ?
Cl4 Ga1 Cl3 108.80(5) . . ?
Cl6 Ga2 Cl5 110.68(7) . . ?
Cl6 Ga2 Cl7 107.25(5) . . ?
Cl6 Ga2 Cl8 109.39(5) . . ?
Cl7 Ga2 Cl5 109.67(5) . . ?
Cl7 Ga2 Cl8 111.40(5) . . ?
Cl8 Ga2 Cl5 108.46(5) . . ?
Cl10 Ga3 Cl9 110.99(5) . . ?
Cl10 Ga3 Cl12 110.11(5) . . ?
Cl11 Ga3 Cl9 107.45(5) . . ?
Cl11 Ga3 Cl10 110.34(5) . . ?
Cl11 Ga3 Cl12 109.32(5) . . ?
Cl12 Ga3 Cl9 108.56(6) . . ?
Cl13 Ga4 Cl14 109.94(14) . . ?
Cl13 Ga4 Cl15 104.8(2) . . ?
Cl13 Ga4 Cl16 112.4(2) . . ?
Cl14 Ga4 Cl15 112.0(2) . . ?
Cl16 Ga4 Cl14 107.2(2) . . ?
Cl16 Ga4 Cl15 110.6(2) . . ?
Cl17 Ga4B Cl13 109.40(17) . . ?
Cl17 Ga4B Cl18 108.8(2) . . ?
Cl18 Ga4B Cl13 112.1(2) . . ?
Cl19 Ga4B Cl13 109.4(2) . . ?
Cl19 Ga4B Cl17 107.0(3) . . ?
Cl19 Ga4B Cl18 110.1(3) . . ?
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 1.826(4) . ?
As1 C35 2.001(4) . ?
N1 C1 1.357(5) . ?
N1 C2 1.394(4) . ?
N1 C4 1.465(4) . ?
N2 C1 1.345(4) . ?
N2 C3 1.373(5) . ?
N2 C16 1.452(5) . ?
N3 C35 1.287(5) . ?
N3 C38 1.554(4) . ?
N3 C46 1.478(4) . ?
C1 C28 1.459(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.345(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(5) . ?
C4 C9 1.404(5) . ?
C5 C6 1.400(5) . ?
C5 C10 1.519(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.406(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.404(5) . ?
C9 C13 1.508(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.527(6) . ?
C10 C12 1.536(5) . ?
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 1.533(5) . ?
C13 C15 1.543(5) . ?
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 1.389(5) . ?
C16 C21 1.412(5) . ?
C17 C18 1.396(6) . ?
C17 C22 1.530(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(6) . ?
C21 C25 1.514(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.532(5) . ?
C22 C24 1.541(5) . ?
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 1.526(6) . ?
C25 C27 1.553(6) . ?
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 1.461(5) . ?
C29 C30 1.402(5) . ?
C29 C34 1.400(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.400(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.513(5) . ?
C36 C37 1.544(5) . ?
C36 C39 1.556(5) . ?
C36 C43 1.553(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.531(5) . ?
C38 C44 1.518(5) . ?
C38 C45 1.523(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.528(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.534(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.520(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.529(5) . ?
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 1.419(5) . ?
C46 C51 1.406(5) . ?
C47 C48 1.402(5) . ?
C47 C52 1.520(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.400(5) . ?
C51 C55 1.523(6) . ?
C52 H52 0.9800 . ?
C52 C53 1.523(5) . ?
C52 C54 1.521(6) . ?
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 1.521(7) . ?
C55 C57 1.541(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
As2 C85 1.833(4) . ?
As2 C92 2.002(4) . ?
N4 C58 1.350(5) . ?
N4 C59 1.381(4) . ?
N4 C61 1.457(4) . ?
N5 C58 1.354(4) . ?
N5 C60 1.382(5) . ?
N5 C73 1.460(5) . ?
N6 C92 1.297(4) . ?
N6 C95 1.552(4) . ?
N6 C103 1.469(4) . ?
C58 C85 1.468(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.335(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.412(5) . ?
C61 C66 1.392(5) . ?
C62 C63 1.380(5) . ?
C62 C67 1.536(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.371(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.384(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.419(5) . ?
C66 C70 1.516(5) . ?
C67 H67 0.9800 . ?
C67 C68 1.523(5) . ?
C67 C69 1.532(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70 0.9800 . ?
C70 C71 1.523(5) . ?
C70 C72 1.544(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.394(5) . ?
C73 C78 1.408(5) . ?
C74 C75 1.390(5) . ?
C74 C79 1.528(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.384(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.371(6) . ?
C77 H77 0.9300 . ?
C77 C78 1.386(5) . ?
C78 C82 1.526(5) . ?
C79 H79 0.9800 . ?
C79 C80 1.531(5) . ?
C79 C81 1.516(5) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82 0.9800 . ?
C82 C83 1.531(6) . ?
C82 C84 1.543(5) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.461(5) . ?
C86 C87 1.409(5) . ?
C86 C91 1.397(5) . ?
C87 H87 0.9300 . ?
C87 C88 1.380(5) . ?
C88 H88 0.9300 . ?
C88 C89 1.368(6) . ?
C89 H89 0.9300 . ?
C89 C90 1.379(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.370(6) . ?
C91 H91 0.9300 . ?
C92 C93 1.521(5) . ?
C93 C94 1.552(5) . ?
C93 C96 1.544(5) . ?
C93 C100 1.551(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.531(5) . ?
C95 C101 1.514(5) . ?
C95 C102 1.531(6) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.528(5) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.535(6) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.503(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.515(5) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C103 C104 1.413(6) . ?
C103 C108 1.405(6) . ?
C104 C105 1.414(5) . ?
C104 C109 1.501(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.366(7) . ?
C106 H106 0.9300 . ?
C106 C107 1.381(7) . ?
C107 H107 0.9300 . ?
C107 C108 1.404(6) . ?
C108 C112 1.506(6) . ?
C109 H109 0.9800 . ?
C109 C110 1.538(6) . ?
C109 C111 1.542(6) . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C110 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C111 H11I 0.9600 . ?
C112 H112 0.9800 . ?
C112 C113 1.519(6) . ?
C112 C114 1.542(6) . ?
C113 H11J 0.9600 . ?
C113 H11K 0.9600 . ?
C113 H11L 0.9600 . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C114 H11O 0.9600 . ?
Ga1 Cl1 2.1741(12) . ?
Ga1 Cl2 2.1695(11) . ?
Ga1 Cl3 2.1830(11) . ?
Ga1 Cl4 2.1710(11) . ?
Ga2 Cl5 2.1696(13) . ?
Ga2 Cl6 2.1623(13) . ?
Ga2 Cl7 2.1630(13) . ?
Ga2 Cl8 2.1688(11) . ?
Ga3 Cl9 2.1755(13) . ?
Ga3 Cl10 2.1686(11) . ?
Ga3 Cl11 2.1668(12) . ?
Ga3 Cl12 2.1742(12) . ?
Cl13 Ga4 2.059(3) . ?
Cl13 Ga4B 2.369(8) . ?
Ga4 Cl14 2.169(4) . ?
Ga4 Cl15 2.175(4) . ?
Ga4 Cl16 2.151(7) . ?
Ga4B Cl17 2.179(4) . ?
Ga4B Cl18 2.188(5) . ?
Ga4B Cl19 2.165(8) . ?
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 -139.2(3) . . . . ?
As1 C28 C29 C34 38.1(5) . . . . ?
As1 C35 C36 C37 156.2(3) . . . . ?
As1 C35 C36 C39 -81.2(4) . . . . ?
As1 C35 C36 C43 39.2(4) . . . . ?
N1 C1 C28 As1 68.9(4) . . . . ?
N1 C1 C28 C29 -115.3(4) . . . . ?
N1 C2 C3 N2 0.5(4) . . . . ?
N1 C4 C5 C6 177.5(3) . . . . ?
N1 C4 C5 C10 -5.9(6) . . . . ?
N1 C4 C9 C8 -176.9(3) . . . . ?
N1 C4 C9 C13 7.0(6) . . . . ?
N2 C1 C28 As1 -114.1(4) . . . . ?
N2 C1 C28 C29 61.7(5) . . . . ?
N2 C16 C17 C18 177.5(3) . . . . ?
N2 C16 C17 C22 -3.4(5) . . . . ?
N2 C16 C21 C20 -176.6(3) . . . . ?
N2 C16 C21 C25 6.5(5) . . . . ?
N3 C35 C36 C37 -8.0(4) . . . . ?
N3 C35 C36 C39 114.6(4) . . . . ?
N3 C35 C36 C43 -125.1(3) . . . . ?
N3 C46 C47 C48 -177.8(3) . . . . ?
N3 C46 C47 C52 7.0(6) . . . . ?
N3 C46 C51 C50 177.4(4) . . . . ?
N3 C46 C51 C55 -6.4(6) . . . . ?
C1 N1 C2 C3 0.9(4) . . . . ?
C1 N1 C4 C5 -87.7(5) . . . . ?
C1 N1 C4 C9 93.4(4) . . . . ?
C1 N2 C3 C2 -1.8(4) . . . . ?
C1 N2 C16 C17 -107.4(4) . . . . ?
C1 N2 C16 C21 74.0(5) . . . . ?
C1 C28 C29 C30 45.5(5) . . . . ?
C1 C28 C29 C34 -137.2(3) . . . . ?
C2 N1 C1 N2 -2.0(4) . . . . ?
C2 N1 C1 C28 175.5(4) . . . . ?
C2 N1 C4 C5 87.9(4) . . . . ?
C2 N1 C4 C9 -91.0(4) . . . . ?
C3 N2 C1 N1 2.3(4) . . . . ?
C3 N2 C1 C28 -175.2(3) . . . . ?
C3 N2 C16 C17 82.0(5) . . . . ?
C3 N2 C16 C21 -96.6(4) . . . . ?
C4 N1 C1 N2 174.1(3) . . . . ?
C4 N1 C1 C28 -8.4(6) . . . . ?
C4 N1 C2 C3 -175.4(3) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C4 C5 C10 C11 -82.9(5) . . . . ?
C4 C5 C10 C12 153.0(4) . . . . ?
C4 C9 C13 C14 104.7(4) . . . . ?
C4 C9 C13 C15 -131.5(4) . . . . ?
C5 C4 C9 C8 4.3(6) . . . . ?
C5 C4 C9 C13 -171.8(4) . . . . ?
C5 C6 C7 C8 1.9(6) . . . . ?
C6 C5 C10 C11 93.7(4) . . . . ?
C6 C5 C10 C12 -30.4(5) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C7 C8 C9 C4 -1.7(6) . . . . ?
C7 C8 C9 C13 174.6(4) . . . . ?
C8 C9 C13 C14 -71.3(4) . . . . ?
C8 C9 C13 C15 52.6(5) . . . . ?
C9 C4 C5 C6 -3.8(6) . . . . ?
C9 C4 C5 C10 172.9(4) . . . . ?
C10 C5 C6 C7 -176.3(4) . . . . ?
C16 N2 C1 N1 -169.7(3) . . . . ?
C16 N2 C1 C28 12.8(6) . . . . ?
C16 N2 C3 C2 170.0(3) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C16 C17 C22 C23 -96.2(4) . . . . ?
C16 C17 C22 C24 140.4(4) . . . . ?
C16 C21 C25 C26 90.4(5) . . . . ?
C16 C21 C25 C27 -144.6(4) . . . . ?
C17 C16 C21 C20 4.8(5) . . . . ?
C17 C16 C21 C25 -172.0(4) . . . . ?
C17 C18 C19 C20 2.5(6) . . . . ?
C18 C17 C22 C23 82.9(4) . . . . ?
C18 C17 C22 C24 -40.5(5) . . . . ?
C18 C19 C20 C21 -1.6(6) . . . . ?
C19 C20 C21 C16 -1.9(6) . . . . ?
C19 C20 C21 C25 175.0(4) . . . . ?
C20 C21 C25 C26 -86.3(5) . . . . ?
C20 C21 C25 C27 38.7(5) . . . . ?
C21 C16 C17 C18 -4.0(6) . . . . ?
C21 C16 C17 C22 175.1(3) . . . . ?
C22 C17 C18 C19 -178.9(3) . . . . ?
C28 C29 C30 C31 172.2(3) . . . . ?
C28 C29 C34 C33 -174.3(3) . . . . ?
C29 C30 C31 C32 3.4(6) . . . . ?
C30 C29 C34 C33 3.1(5) . . . . ?
C30 C31 C32 C33 0.6(6) . . . . ?
C31 C32 C33 C34 -2.7(6) . . . . ?
C32 C33 C34 C29 0.8(6) . . . . ?
C34 C29 C30 C31 -5.1(5) . . . . ?
C35 As1 C28 C1 -169.9(3) . . . . ?
C35 As1 C28 C29 14.9(3) . . . . ?
C35 N3 C38 C37 21.6(4) . . . . ?
C35 N3 C38 C44 141.8(3) . . . . ?
C35 N3 C38 C45 -96.4(4) . . . . ?
C35 N3 C46 C47 109.4(4) . . . . ?
C35 N3 C46 C51 -70.6(5) . . . . ?
C35 C36 C37 C38 21.6(4) . . . . ?
C35 C36 C39 C40 178.9(3) . . . . ?
C35 C36 C43 C42 177.8(3) . . . . ?
C36 C37 C38 N3 -25.7(4) . . . . ?
C36 C37 C38 C44 -143.7(3) . . . . ?
C36 C37 C38 C45 90.7(4) . . . . ?
C36 C39 C40 C41 -56.2(4) . . . . ?
C37 C36 C39 C40 -66.3(4) . . . . ?
C37 C36 C43 C42 67.4(4) . . . . ?
C38 N3 C35 As1 -172.8(2) . . . . ?
C38 N3 C35 C36 -8.8(4) . . . . ?
C38 N3 C46 C47 -82.9(4) . . . . ?
C38 N3 C46 C51 97.1(4) . . . . ?
C39 C36 C37 C38 -100.3(4) . . . . ?
C39 C36 C43 C42 -58.6(4) . . . . ?
C39 C40 C41 C42 54.2(4) . . . . ?
C40 C41 C42 C43 -55.6(5) . . . . ?
C41 C42 C43 C36 58.8(4) . . . . ?
C43 C36 C37 C38 137.5(3) . . . . ?
C43 C36 C39 C40 57.7(4) . . . . ?
C46 N3 C35 As1 -3.7(5) . . . . ?
C46 N3 C35 C36 160.3(3) . . . . ?
C46 N3 C38 C37 -147.5(3) . . . . ?
C46 N3 C38 C44 -27.3(5) . . . . ?
C46 N3 C38 C45 94.5(4) . . . . ?
C46 C47 C48 C49 0.4(6) . . . . ?
C46 C47 C52 C53 -132.0(4) . . . . ?
C46 C47 C52 C54 105.4(4) . . . . ?
C46 C51 C55 C56 125.1(5) . . . . ?
C46 C51 C55 C57 -113.2(5) . . . . ?
C47 C46 C51 C50 -2.6(6) . . . . ?
C47 C46 C51 C55 173.6(4) . . . . ?
C47 C48 C49 C50 -2.6(7) . . . . ?
C48 C47 C52 C53 52.8(5) . . . . ?
C48 C47 C52 C54 -69.7(4) . . . . ?
C48 C49 C50 C51 2.2(7) . . . . ?
C49 C50 C51 C46 0.3(6) . . . . ?
C49 C50 C51 C55 -176.3(4) . . . . ?
C50 C51 C55 C56 -58.6(5) . . . . ?
C50 C51 C55 C57 63.1(5) . . . . ?
C51 C46 C47 C48 2.2(6) . . . . ?
C51 C46 C47 C52 -173.0(4) . . . . ?
C52 C47 C48 C49 176.1(4) . . . . ?
As2 C85 C86 C87 140.3(3) . . . . ?
As2 C85 C86 C91 -35.3(5) . . . . ?
As2 C92 C93 C94 -155.5(3) . . . . ?
As2 C92 C93 C96 81.4(4) . . . . ?
As2 C92 C93 C100 -38.8(4) . . . . ?
N4 C58 C85 As2 -67.8(4) . . . . ?
N4 C58 C85 C86 113.7(4) . . . . ?
N4 C59 C60 N5 0.4(4) . . . . ?
N4 C61 C62 C63 -176.1(3) . . . . ?
N4 C61 C62 C67 9.7(5) . . . . ?
N4 C61 C66 C65 177.0(3) . . . . ?
N4 C61 C66 C70 -8.5(5) . . . . ?
N5 C58 C85 As2 118.6(3) . . . . ?
N5 C58 C85 C86 -59.9(5) . . . . ?
N5 C73 C74 C75 178.2(3) . . . . ?
N5 C73 C74 C79 0.8(5) . . . . ?
N5 C73 C78 C77 -178.7(3) . . . . ?
N5 C73 C78 C82 -3.6(5) . . . . ?
N6 C92 C93 C94 4.2(4) . . . . ?
N6 C92 C93 C96 -118.8(4) . . . . ?
N6 C92 C93 C100 121.0(3) . . . . ?
N6 C103 C104 C105 176.2(3) . . . . ?
N6 C103 C104 C109 -5.0(6) . . . . ?
N6 C103 C108 C107 -175.1(3) . . . . ?
N6 C103 C108 C112 8.4(6) . . . . ?
C58 N4 C59 C60 -0.8(4) . . . . ?
C58 N4 C61 C62 85.1(4) . . . . ?
C58 N4 C61 C66 -96.9(4) . . . . ?
C58 N5 C60 C59 0.2(4) . . . . ?
C58 N5 C73 C74 111.9(4) . . . . ?
C58 N5 C73 C78 -72.0(5) . . . . ?
C58 C85 C86 C87 -41.5(5) . . . . ?
C58 C85 C86 C91 142.9(3) . . . . ?
C59 N4 C58 N5 0.9(4) . . . . ?
C59 N4 C58 C85 -173.6(3) . . . . ?
C59 N4 C61 C62 -84.1(4) . . . . ?
C59 N4 C61 C66 93.9(4) . . . . ?
C60 N5 C58 N4 -0.7(4) . . . . ?
C60 N5 C58 C85 174.0(3) . . . . ?
C60 N5 C73 C74 -80.8(4) . . . . ?
C60 N5 C73 C78 95.2(4) . . . . ?
C61 N4 C58 N5 -169.6(3) . . . . ?
C61 N4 C58 C85 15.8(6) . . . . ?
C61 N4 C59 C60 169.9(3) . . . . ?
C61 C62 C63 C64 -2.4(6) . . . . ?
C61 C62 C67 C68 97.3(4) . . . . ?
C61 C62 C67 C69 -139.7(4) . . . . ?
C61 C66 C70 C71 -104.7(4) . . . . ?
C61 C66 C70 C72 130.0(4) . . . . ?
C62 C61 C66 C65 -5.3(6) . . . . ?
C62 C61 C66 C70 169.3(4) . . . . ?
C62 C63 C64 C65 -1.7(7) . . . . ?
C63 C62 C67 C68 -76.5(5) . . . . ?
C63 C62 C67 C69 46.4(5) . . . . ?
C63 C64 C65 C66 2.5(6) . . . . ?
C64 C65 C66 C61 0.8(6) . . . . ?
C64 C65 C66 C70 -173.9(4) . . . . ?
C65 C66 C70 C71 69.6(5) . . . . ?
C65 C66 C70 C72 -55.6(5) . . . . ?
C66 C61 C62 C63 6.0(6) . . . . ?
C66 C61 C62 C67 -168.1(4) . . . . ?
C67 C62 C63 C64 171.8(4) . . . . ?
C73 N5 C58 N4 168.2(3) . . . . ?
C73 N5 C58 C85 -17.0(5) . . . . ?
C73 N5 C60 C59 -169.0(3) . . . . ?
C73 C74 C75 C76 -0.6(6) . . . . ?
C73 C74 C79 C80 96.7(4) . . . . ?
C73 C74 C79 C81 -138.9(4) . . . . ?
C73 C78 C82 C83 -90.5(4) . . . . ?
C73 C78 C82 C84 145.2(4) . . . . ?
C74 C73 C78 C77 -2.9(6) . . . . ?
C74 C73 C78 C82 172.3(3) . . . . ?
C74 C75 C76 C77 -0.7(6) . . . . ?
C75 C74 C79 C80 -80.6(5) . . . . ?
C75 C74 C79 C81 43.7(5) . . . . ?
C75 C76 C77 C78 0.2(6) . . . . ?
C76 C77 C78 C73 1.5(6) . . . . ?
C76 C77 C78 C82 -173.7(4) . . . . ?
C77 C78 C82 C83 84.5(5) . . . . ?
C77 C78 C82 C84 -39.8(5) . . . . ?
C78 C73 C74 C75 2.4(6) . . . . ?
C78 C73 C74 C79 -175.0(3) . . . . ?
C79 C74 C75 C76 176.9(4) . . . . ?
C85 C86 C87 C88 -172.4(3) . . . . ?
C85 C86 C91 C90 173.7(3) . . . . ?
C86 C87 C88 C89 -3.0(6) . . . . ?
C87 C86 C91 C90 -2.0(5) . . . . ?
C87 C88 C89 C90 1.2(6) . . . . ?
C88 C89 C90 C91 0.2(6) . . . . ?
C89 C90 C91 C86 0.2(6) . . . . ?
C91 C86 C87 C88 3.4(5) . . . . ?
C92 As2 C85 C58 167.3(3) . . . . ?
C92 As2 C85 C86 -14.4(3) . . . . ?
C92 N6 C95 C94 -23.9(4) . . . . ?
C92 N6 C95 C101 -145.5(4) . . . . ?
C92 N6 C95 C102 92.9(4) . . . . ?
C92 N6 C103 C104 -98.8(5) . . . . ?
C92 N6 C103 C108 80.4(5) . . . . ?
C92 C93 C94 C95 -19.3(4) . . . . ?
C92 C93 C96 C97 -176.2(3) . . . . ?
C92 C93 C100 C99 -176.9(3) . . . . ?
C93 C94 C95 N6 25.2(4) . . . . ?
C93 C94 C95 C101 144.9(3) . . . . ?
C93 C94 C95 C102 -89.4(4) . . . . ?
C93 C96 C97 C98 54.1(4) . . . . ?
C94 C93 C96 C97 67.5(4) . . . . ?
C94 C93 C100 C99 -67.0(4) . . . . ?
C95 N6 C92 As2 173.9(2) . . . . ?
C95 N6 C92 C93 12.8(4) . . . . ?
C95 N6 C103 C104 89.2(5) . . . . ?
C95 N6 C103 C108 -91.5(5) . . . . ?
C96 C93 C94 C95 104.7(4) . . . . ?
C96 C93 C100 C99 58.7(4) . . . . ?
C96 C97 C98 C99 -52.2(4) . . . . ?
C97 C98 C99 C100 54.1(4) . . . . ?
C98 C99 C100 C93 -57.9(4) . . . . ?
C100 C93 C94 C95 -132.5(3) . . . . ?
C100 C93 C96 C97 -56.9(4) . . . . ?
C103 N6 C92 As2 1.1(5) . . . . ?
C103 N6 C92 C93 -160.0(3) . . . . ?
C103 N6 C95 C94 148.9(3) . . . . ?
C103 N6 C95 C101 27.2(5) . . . . ?
C103 N6 C95 C102 -94.4(4) . . . . ?
C103 C104 C105 C106 -0.7(7) . . . . ?
C103 C104 C109 C110 127.0(4) . . . . ?
C103 C104 C109 C111 -109.8(5) . . . . ?
C103 C108 C112 C113 -115.7(5) . . . . ?
C103 C108 C112 C114 121.1(5) . . . . ?
C104 C103 C108 C107 4.1(6) . . . . ?
C104 C103 C108 C112 -172.4(4) . . . . ?
C104 C105 C106 C107 3.2(8) . . . . ?
C105 C104 C109 C110 -54.2(5) . . . . ?
C105 C104 C109 C111 69.0(5) . . . . ?
C105 C106 C107 C108 -2.0(8) . . . . ?
C106 C107 C108 C103 -1.5(7) . . . . ?
C106 C107 C108 C112 175.3(4) . . . . ?
C107 C108 C112 C113 67.8(5) . . . . ?
C107 C108 C112 C114 -55.4(5) . . . . ?
C108 C103 C104 C105 -3.0(6) . . . . ?
C108 C103 C104 C109 175.8(4) . . . . ?
C109 C104 C105 C106 -179.7(4) . . . . ?
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
0.0057 0.0032 0.9974 -0.0015 -0.0027 0.0293
-0.0057 -0.0032 -0.9974 0.0015 0.0027 -0.0293
-0.0012 1.0001 -0.0041 -0.0114 0.0267 0.0081
0.0012 -1.0001 0.0041 0.0114 -0.0267 -0.0081
4.9892 -3.9690 -3.0868 0.2725 0.0287 -0.0518
-4.9892 3.9690 3.0868 -0.2725 -0.0287 0.0518
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.640 -0.814 -0.325 2048.2 495.4 '5 C6 H5 F'
2 0.500 0.000 1.000 395.0 98.5 'C6 H5 F'
