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#$Date: 2021-05-05 11:07:32 +0300 (Wed, 05 May 2021) $
#$Revision: 264878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128025.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_7128025
loop_
_publ_author_name
'Schneider, Selina'
'Ivlev, Sergei'
'von Hänisch, Carsten'
_publ_section_title
;
 Stibine as a reagent in molecular chemistry - targeted synthesis of
 primary and secondary stibanyl-gallanes and their lighter homologues.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3781
_journal_page_last               3784
_journal_paper_doi               10.1039/d0cc08419k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C29 H44 As Ga N2'
_chemical_formula_sum            'C29 H44 As Ga N2'
_chemical_formula_weight         565.30
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-30 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.133(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1546(10)
_cell_length_b                   9.6556(5)
_cell_length_c                   33.4172(19)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.5658
_cell_measurement_theta_min      2.4363
_cell_volume                     5856.7(6)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2019)'
_computing_molecular_graphics    'Diamond v4.6.4 (Brandenburg, 2020)'
_computing_publication_material  'APEX3 v2019.1-0 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.8 mm diameter'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            156482
_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         30.592
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         17991
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+3.5265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14958
_reflns_number_total             17991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08419k2.cif
_cod_data_source_block           SSP168
_cod_depositor_comments
'Adding full bibliography for 7128021--7128025.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128025
_shelx_shelxl_version_number     2018/3
_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_min   0.452
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.22474(2) 0.61069(2) 0.63998(2) 0.00972(3) Uani 1 1 d . . . . .
As1A As 0.24528(8) 0.40612(6) 0.60007(2) 0.02099(14) Uani 0.916(7) 1 d D U P A
1
H1AB H 0.2720(19) 0.328(3) 0.6334(8) 0.113(13) Uiso 0.916(7) 1 d D . P A 1
H1AA H 0.3165(12) 0.456(3) 0.5906(8) 0.068(9) Uiso 0.916(7) 1 d D . P A 1
As1B As 0.2658(8) 0.4162(8) 0.6016(2) 0.0260(8) Uani 0.084(7) 1 d . U P A 2
Ga2 Ga 0.72775(2) 0.62037(2) 0.64212(2) 0.01101(4) Uani 1 1 d . . . . .
As2A As 0.71999(11) 0.40526(7) 0.60501(2) 0.01938(18) Uani 0.872(7) 1 d D . P B
1
H2AB H 0.7584(13) 0.336(3) 0.6361(7) 0.048(7) Uiso 0.872(7) 1 d D . P B 1
H2AA H 0.7862(13) 0.440(3) 0.5850(9) 0.078(10) Uiso 0.872(7) 1 d D . P B 1
As2B As 0.7461(7) 0.4183(4) 0.60312(9) 0.0186(10) Uani 0.128(7) 1 d . . P B 2
C1 C 0.26141(9) 0.42188(17) 0.74272(5) 0.0259(3) Uani 1 1 d . . . . .
H1A H 0.279106 0.411242 0.715372 0.039 Uiso 1 1 calc R U . . .
H1B H 0.255887 0.330362 0.754974 0.039 Uiso 1 1 calc R U . . .
H1C H 0.296960 0.476634 0.758486 0.039 Uiso 1 1 calc R U . . .
C2 C 0.18668(8) 0.49610(15) 0.74164(4) 0.0169(3) Uani 1 1 d . . . . .
H2 H 0.193636 0.588600 0.728800 0.020 Uiso 1 1 calc R U . . .
C20 C 0.34420(9) 0.87688(16) 0.53537(5) 0.0217(3) Uani 1 1 d . . . . .
H20 H 0.391365 0.919476 0.535270 0.026 Uiso 1 1 calc R U . . .
C21 C 0.31246(10) 0.83272(18) 0.49980(5) 0.0267(3) Uani 1 1 d . . . . .
H21 H 0.337660 0.845269 0.475420 0.032 Uiso 1 1 calc R U . . .
C22 C 0.24425(10) 0.77044(18) 0.49960(4) 0.0270(3) Uani 1 1 d . . . . .
H22 H 0.222917 0.740572 0.474888 0.032 Uiso 1 1 calc R U . . .
C23 C 0.20573(8) 0.75013(16) 0.53480(4) 0.0200(3) Uani 1 1 d . . . . .
C24 C 0.34638(8) 0.90504(16) 0.61016(5) 0.0212(3) Uani 1 1 d . . . . .
H24 H 0.310517 0.894993 0.632304 0.025 Uiso 1 1 calc R U . . .
C25 C 0.37103(11) 1.05604(19) 0.60908(6) 0.0370(4) Uani 1 1 d . . . . .
H25A H 0.409506 1.067088 0.589174 0.056 Uiso 1 1 calc R U . . .
H25B H 0.390524 1.082980 0.635510 0.056 Uiso 1 1 calc R U . . .
H25C H 0.328893 1.115039 0.601880 0.056 Uiso 1 1 calc R U . . .
C26 C 0.41236(10) 0.8110(2) 0.61973(6) 0.0355(4) Uani 1 1 d . . . . .
H26A H 0.396283 0.714075 0.619591 0.053 Uiso 1 1 calc R U . . .
H26B H 0.432904 0.834455 0.646213 0.053 Uiso 1 1 calc R U . . .
H26C H 0.450111 0.824188 0.599523 0.053 Uiso 1 1 calc R U . . .
C27 C 0.13105(10) 0.6795(2) 0.53357(5) 0.0290(4) Uani 1 1 d . . . . .
H27 H 0.122690 0.639112 0.560662 0.035 Uiso 1 1 calc R U . . .
C28 C 0.06932(11) 0.7822(3) 0.52491(7) 0.0498(6) Uani 1 1 d . . . . .
H28A H 0.076558 0.824846 0.498669 0.075 Uiso 1 1 calc R U . . .
H28B H 0.069723 0.854171 0.545583 0.075 Uiso 1 1 calc R U . . .
H28C H 0.021888 0.733732 0.524888 0.075 Uiso 1 1 calc R U . . .
C29 C 0.12694(11) 0.5612(2) 0.50329(6) 0.0380(4) Uani 1 1 d . . . . .
H29A H 0.129482 0.598981 0.476127 0.057 Uiso 1 1 calc R U . . .
H29B H 0.080423 0.511135 0.506245 0.057 Uiso 1 1 calc R U . . .
H29C H 0.168286 0.497705 0.508053 0.057 Uiso 1 1 calc R U . . .
C30 C 0.81461(8) 0.42695(16) 0.73583(5) 0.0230(3) Uani 1 1 d . . . . .
H30A H 0.820590 0.410602 0.707133 0.034 Uiso 1 1 calc R U . . .
H30B H 0.813996 0.338061 0.749972 0.034 Uiso 1 1 calc R U . . .
H30C H 0.855719 0.483298 0.746087 0.034 Uiso 1 1 calc R U . . .
C31 C 0.74196(8) 0.50339(15) 0.74254(4) 0.0163(3) Uani 1 1 d . . . . .
H31 H 0.744551 0.594967 0.728667 0.020 Uiso 1 1 calc R U . . .
C32 C 0.73091(10) 0.53049(18) 0.78740(4) 0.0259(3) Uani 1 1 d . . . . .
H32A H 0.684485 0.580280 0.791042 0.039 Uiso 1 1 calc R U . . .
H32B H 0.771891 0.586446 0.798002 0.039 Uiso 1 1 calc R U . . .
H32C H 0.729330 0.442019 0.801729 0.039 Uiso 1 1 calc R U . . .
C33 C 0.62811(7) 0.48241(13) 0.69627(4) 0.0119(2) Uani 1 1 d . . . . .
C34 C 0.67691(7) 0.42393(14) 0.72484(4) 0.0138(2) Uani 1 1 d . . . . .
C35 C 0.66388(8) 0.28884(15) 0.73789(4) 0.0173(3) Uani 1 1 d . . . . .
H35 H 0.695784 0.248796 0.757568 0.021 Uiso 1 1 calc R U . . .
C36 C 0.60511(8) 0.21213(15) 0.72258(4) 0.0178(3) Uani 1 1 d . . . . .
H36 H 0.597782 0.119372 0.731108 0.021 Uiso 1 1 calc R U . . .
C37 C 0.55730(8) 0.27172(15) 0.69483(4) 0.0162(3) Uani 1 1 d . . . . .
H37 H 0.516954 0.218973 0.684612 0.019 Uiso 1 1 calc R U . . .
C38 C 0.56678(7) 0.40713(14) 0.68147(4) 0.0136(2) Uani 1 1 d . . . . .
C39 C 0.50916(8) 0.46785(15) 0.65281(4) 0.0174(3) Uani 1 1 d . . . . .
H39 H 0.522625 0.566447 0.647443 0.021 Uiso 1 1 calc R U . . .
C40 C 0.50527(9) 0.39096(18) 0.61277(5) 0.0260(3) Uani 1 1 d . . . . .
H40A H 0.469123 0.436226 0.594959 0.039 Uiso 1 1 calc R U . . .
H40B H 0.490420 0.294735 0.617284 0.039 Uiso 1 1 calc R U . . .
H40C H 0.553782 0.392706 0.600426 0.039 Uiso 1 1 calc R U . . .
C41 C 0.43354(8) 0.46599(18) 0.67256(5) 0.0262(3) Uani 1 1 d . . . . .
H41A H 0.397322 0.512498 0.655070 0.039 Uiso 1 1 calc R U . . .
H41B H 0.436780 0.514358 0.698317 0.039 Uiso 1 1 calc R U . . .
H41C H 0.418235 0.369910 0.676904 0.039 Uiso 1 1 calc R U . . .
C42 C 0.60880(7) 0.73023(14) 0.68763(4) 0.0121(2) Uani 1 1 d . . . . .
C43 C 0.55749(8) 0.73153(16) 0.72256(4) 0.0196(3) Uani 1 1 d . . . . .
H43A H 0.546341 0.827500 0.729817 0.029 Uiso 0.60(2) 1 calc R U P C 1
H43B H 0.581049 0.684575 0.745440 0.029 Uiso 0.60(2) 1 calc R U P C 1
H43C H 0.511718 0.683370 0.715112 0.029 Uiso 0.60(2) 1 calc R U P C 1
H43D H 0.552796 0.637471 0.733224 0.029 Uiso 0.40(2) 1 calc R U P C 2
H43E H 0.508940 0.765145 0.713646 0.029 Uiso 0.40(2) 1 calc R U P C 2
H43F H 0.577372 0.792828 0.743499 0.029 Uiso 0.40(2) 1 calc R U P C 2
C44 C 0.61496(7) 0.85326(14) 0.66569(4) 0.0134(2) Uani 1 1 d . . . . .
H44 H 0.593613 0.933075 0.677373 0.016 Uiso 1 1 calc R U . . .
C45 C 0.64869(7) 0.87388(14) 0.62859(4) 0.0130(2) Uani 1 1 d . . . . .
C46 C 0.63301(9) 1.00988(15) 0.60790(4) 0.0208(3) Uani 1 1 d . . . . .
H46A H 0.600374 0.994048 0.584642 0.031 Uiso 0.41(2) 1 calc R U P D 1
H46B H 0.679350 1.050778 0.599075 0.031 Uiso 0.41(2) 1 calc R U P D 1
H46C H 0.609127 1.073175 0.626546 0.031 Uiso 0.41(2) 1 calc R U P D 1
H46D H 0.653301 1.007910 0.580948 0.031 Uiso 0.59(2) 1 calc R U P D 2
H46E H 0.655900 1.085425 0.623282 0.031 Uiso 0.59(2) 1 calc R U P D 2
H46F H 0.579650 1.024667 0.606034 0.031 Uiso 0.59(2) 1 calc R U P D 2
C47 C 0.72255(8) 0.80117(14) 0.57248(4) 0.0132(2) Uani 1 1 d . . . . .
C48 C 0.68450(8) 0.74947(15) 0.53859(4) 0.0176(3) Uani 1 1 d . . . . .
C49 C 0.71784(9) 0.76165(16) 0.50144(4) 0.0222(3) Uani 1 1 d . . . . .
H49 H 0.692590 0.729048 0.478122 0.027 Uiso 1 1 calc R U . . .
C50 C 0.78675(10) 0.82012(16) 0.49799(4) 0.0243(3) Uani 1 1 d . . . . .
H50 H 0.808760 0.826311 0.472492 0.029 Uiso 1 1 calc R U . . .
C51 C 0.82380(9) 0.86965(16) 0.53151(5) 0.0217(3) Uani 1 1 d . . . . .
H51 H 0.871259 0.909629 0.528813 0.026 Uiso 1 1 calc R U . . .
C52 C 0.79259(8) 0.86191(14) 0.56933(4) 0.0155(3) Uani 1 1 d . . . . .
C53 C 0.60889(9) 0.68323(18) 0.54061(4) 0.0239(3) Uani 1 1 d . . . . .
H53 H 0.597897 0.666363 0.569410 0.029 Uiso 1 1 calc R U . . .
C54 C 0.60513(10) 0.54395(19) 0.51869(5) 0.0303(4) Uani 1 1 d . . . . .
H54A H 0.608788 0.559466 0.489814 0.045 Uiso 1 1 calc R U . . .
H54B H 0.558233 0.498344 0.524307 0.045 Uiso 1 1 calc R U . . .
H54C H 0.645975 0.484957 0.527922 0.045 Uiso 1 1 calc R U . . .
C55 C 0.54949(10) 0.7800(2) 0.52336(7) 0.0441(5) Uani 1 1 d . . . . .
H55A H 0.559369 0.798639 0.495139 0.066 Uiso 1 1 calc R U . . .
H55B H 0.550010 0.867333 0.538323 0.066 Uiso 1 1 calc R U . . .
H55C H 0.501079 0.736114 0.525570 0.066 Uiso 1 1 calc R U . . .
C56 C 0.83456(8) 0.92227(15) 0.60511(4) 0.0175(3) Uani 1 1 d . . . . .
H56 H 0.805153 0.903936 0.629540 0.021 Uiso 1 1 calc R U . . .
C57 C 0.84302(10) 1.07868(17) 0.60093(5) 0.0291(4) Uani 1 1 d . . . . .
H57A H 0.873341 1.099352 0.577740 0.044 Uiso 1 1 calc R U . . .
H57B H 0.866836 1.116131 0.625182 0.044 Uiso 1 1 calc R U . . .
H57C H 0.794330 1.121092 0.597194 0.044 Uiso 1 1 calc R U . . .
C58 C 0.90999(10) 0.8557(2) 0.61136(6) 0.0323(4) Uani 1 1 d . . . . .
H58A H 0.940517 0.874759 0.588132 0.048 Uiso 1 1 calc R U . . .
H58B H 0.904188 0.755418 0.614481 0.048 Uiso 1 1 calc R U . . .
H58C H 0.933783 0.894173 0.635478 0.048 Uiso 1 1 calc R U . . .
N1 N 0.12821(6) 0.59740(11) 0.66483(3) 0.0109(2) Uani 1 1 d . . . . .
N2 N 0.20020(6) 0.77385(12) 0.60765(3) 0.0118(2) Uani 1 1 d . . . . .
N3 N 0.64535(6) 0.61490(11) 0.67906(3) 0.0115(2) Uani 1 1 d . . . . .
N4 N 0.69196(6) 0.78099(12) 0.61169(3) 0.0118(2) Uani 1 1 d . . . . .
C3 C 0.15948(11) 0.52028(19) 0.78427(5) 0.0305(4) Uani 1 1 d . . . . .
H3A H 0.112206 0.569245 0.783074 0.046 Uiso 1 1 calc R U . . .
H3B H 0.195681 0.576106 0.799257 0.046 Uiso 1 1 calc R U . . .
H3C H 0.153189 0.430935 0.797685 0.046 Uiso 1 1 calc R U . . .
C4 C 0.10314(7) 0.46589(14) 0.67959(4) 0.0118(2) Uani 1 1 d . . . . .
C5 C 0.13135(7) 0.41510(14) 0.71628(4) 0.0130(2) Uani 1 1 d . . . . .
C6 C 0.10874(8) 0.28453(14) 0.72900(4) 0.0156(3) Uani 1 1 d . . . . .
H6 H 0.127422 0.248875 0.753678 0.019 Uiso 1 1 calc R U . . .
C7 C 0.05965(8) 0.20591(15) 0.70641(4) 0.0173(3) Uani 1 1 d . . . . .
H7 H 0.044747 0.117302 0.715586 0.021 Uiso 1 1 calc R U . . .
C8 C 0.03233(8) 0.25701(15) 0.67033(4) 0.0171(3) Uani 1 1 d . . . . .
H8 H -0.001569 0.202829 0.655000 0.020 Uiso 1 1 calc R U . . .
C9 C 0.05366(7) 0.38667(14) 0.65604(4) 0.0145(2) Uani 1 1 d . . . . .
C10 C 0.02095(8) 0.43906(16) 0.61669(4) 0.0202(3) Uani 1 1 d . . . . .
H10 H 0.044661 0.529640 0.610271 0.024 Uiso 1 1 calc R U . . .
C11 C 0.03498(9) 0.33847(19) 0.58221(5) 0.0282(4) Uani 1 1 d . . . . .
H11A H 0.014568 0.377093 0.557245 0.042 Uiso 1 1 calc R U . . .
H11B H 0.011226 0.249553 0.587739 0.042 Uiso 1 1 calc R U . . .
H11C H 0.088134 0.324432 0.579604 0.042 Uiso 1 1 calc R U . . .
C12 C -0.06197(9) 0.46265(19) 0.62010(6) 0.0301(4) Uani 1 1 d . . . . .
H12A H -0.081364 0.502976 0.595130 0.045 Uiso 1 1 calc R U . . .
H12B H -0.071218 0.526085 0.642340 0.045 Uiso 1 1 calc R U . . .
H12C H -0.086479 0.374014 0.625028 0.045 Uiso 1 1 calc R U . . .
C13 C 0.09203(7) 0.71418(14) 0.67253(4) 0.0123(2) Uani 1 1 d . . . . .
C14 C 0.02890(8) 0.71127(16) 0.70106(4) 0.0188(3) Uani 1 1 d . . . . .
H14A H -0.015058 0.674300 0.687327 0.028 Uiso 0.51(4) 1 calc R U P E 1
H14B H 0.018894 0.805455 0.710434 0.028 Uiso 0.51(4) 1 calc R U P E 1
H14C H 0.041765 0.652161 0.723992 0.028 Uiso 0.51(4) 1 calc R U P E 1
H14D H 0.048158 0.714144 0.728652 0.028 Uiso 0.49(4) 1 calc R U P E 2
H14E H 0.000394 0.626085 0.696947 0.028 Uiso 0.49(4) 1 calc R U P E 2
H14F H -0.002951 0.791687 0.696154 0.028 Uiso 0.49(4) 1 calc R U P E 2
C15 C 0.10961(7) 0.84216(14) 0.65538(4) 0.0134(2) Uani 1 1 d . . . . .
H15 H 0.087754 0.921163 0.667234 0.016 Uiso 1 1 calc R U . . .
C16 C 0.15553(7) 0.86838(14) 0.62283(4) 0.0135(2) Uani 1 1 d . . . . .
C17 C 0.15254(9) 1.01159(15) 0.60496(5) 0.0217(3) Uani 1 1 d . . . . .
H17A H 0.124292 1.009096 0.579672 0.033 Uiso 0.45(3) 1 calc R U P F 1
H17B H 0.202700 1.043911 0.599968 0.033 Uiso 0.45(3) 1 calc R U P F 1
H17C H 0.128685 1.074900 0.623608 0.033 Uiso 0.45(3) 1 calc R U P F 1
H17D H 0.162858 1.006328 0.576322 0.033 Uiso 0.55(3) 1 calc R U P F 2
H17E H 0.189429 1.070540 0.618331 0.033 Uiso 0.55(3) 1 calc R U P F 2
H17F H 0.103390 1.051039 0.608595 0.033 Uiso 0.55(3) 1 calc R U P F 2
C18 C 0.23827(8) 0.79822(14) 0.57078(4) 0.0140(3) Uani 1 1 d . . . . .
C19 C 0.30799(8) 0.85990(14) 0.57162(4) 0.0164(3) Uani 1 1 d . . . . .
H1GA H 0.2792(10) 0.6539(19) 0.6718(5) 0.025(5) Uiso 1 1 d . . . . .
H2GA H 0.7968(10) 0.6612(19) 0.6642(5) 0.025(5) Uiso 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'
N N 0.0061 0.0033 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Ga1 N1 95.22(5) . . ?
N2 Ga1 As1B 113.85(17) . . ?
N1 Ga1 As1B 117.7(3) . . ?
N2 Ga1 As1A 112.92(4) . . ?
N1 Ga1 As1A 109.25(5) . . ?
N2 Ga1 H1GA 107.9(7) . . ?
N1 Ga1 H1GA 107.5(7) . . ?
As1B Ga1 H1GA 112.9(8) . . ?
As1A Ga1 H1GA 120.9(7) . . ?
Ga1 As1A H1AB 93.1(15) . . ?
Ga1 As1A H1AA 90.0(12) . . ?
H1AB As1A H1AA 93.2(18) . . ?
N4 Ga2 N3 95.68(5) . . ?
N4 Ga2 As2B 114.48(7) . . ?
N3 Ga2 As2B 116.2(3) . . ?
N4 Ga2 As2A 113.45(3) . . ?
N3 Ga2 As2A 105.20(6) . . ?
N4 Ga2 H2GA 108.3(7) . . ?
N3 Ga2 H2GA 109.8(7) . . ?
As2B Ga2 H2GA 111.3(8) . . ?
As2A Ga2 H2GA 121.3(7) . . ?
Ga2 As2A H2AB 90.5(10) . . ?
Ga2 As2A H2AA 89.9(13) . . ?
H2AB As2A H2AA 92.7(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C2 C1 110.33(12) . . ?
C5 C2 C3 112.03(12) . . ?
C1 C2 C3 110.49(13) . . ?
C5 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C21 C20 C19 120.99(15) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.00(14) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.57(15) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 117.72(14) . . ?
C22 C23 C27 120.21(14) . . ?
C18 C23 C27 122.07(13) . . ?
C19 C24 C25 112.64(14) . . ?
C19 C24 C26 110.57(14) . . ?
C25 C24 C26 110.06(14) . . ?
C19 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 111.52(16) . . ?
C23 C27 C29 112.71(15) . . ?
C28 C27 C29 109.60(15) . . ?
C23 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C30 111.39(12) . . ?
C34 C31 C32 110.50(12) . . ?
C30 C31 C32 110.72(12) . . ?
C34 C31 H31 108.0 . . ?
C30 C31 H31 108.0 . . ?
C32 C31 H31 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.84(12) . . ?
C34 C33 N3 119.24(12) . . ?
C38 C33 N3 119.62(11) . . ?
C35 C34 C33 118.56(13) . . ?
C35 C34 C31 119.04(12) . . ?
C33 C34 C31 122.39(12) . . ?
C36 C35 C34 121.12(13) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.52(13) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.69(13) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C33 118.22(12) . . ?
C37 C38 C39 118.39(12) . . ?
C33 C38 C39 123.36(12) . . ?
C38 C39 C40 112.49(12) . . ?
C38 C39 C41 109.53(12) . . ?
C40 C39 C41 110.12(12) . . ?
C38 C39 H39 108.2 . . ?
C40 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C44 123.48(12) . . ?
N3 C42 C43 119.47(12) . . ?
C44 C42 C43 117.05(12) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
H43D C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C42 C44 C45 128.40(12) . . ?
C42 C44 H44 115.8 . . ?
C45 C44 H44 115.8 . . ?
N4 C45 C44 123.45(12) . . ?
N4 C45 C46 120.11(12) . . ?
C44 C45 C46 116.44(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46D 109.5 . . ?
C45 C46 H46E 109.5 . . ?
H46D C46 H46E 109.5 . . ?
C45 C46 H46F 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C52 C47 C48 121.21(12) . . ?
C52 C47 N4 119.21(12) . . ?
C48 C47 N4 119.37(12) . . ?
C49 C48 C47 118.11(13) . . ?
C49 C48 C53 118.91(13) . . ?
C47 C48 C53 122.97(12) . . ?
C50 C49 C48 121.24(14) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 120.13(14) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 121.04(14) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 118.26(13) . . ?
C51 C52 C56 118.99(13) . . ?
C47 C52 C56 122.73(12) . . ?
C48 C53 C55 110.91(15) . . ?
C48 C53 C54 112.36(13) . . ?
C55 C53 C54 109.36(14) . . ?
C48 C53 H53 108.0 . . ?
C55 C53 H53 108.0 . . ?
C54 C53 H53 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 C58 112.40(13) . . ?
C52 C56 C57 110.93(12) . . ?
C58 C56 C57 109.79(14) . . ?
C52 C56 H56 107.8 . . ?
C58 C56 H56 107.8 . . ?
C57 C56 H56 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C13 N1 C4 121.31(11) . . ?
C13 N1 Ga1 118.37(9) . . ?
C4 N1 Ga1 119.66(8) . . ?
C16 N2 C18 121.34(11) . . ?
C16 N2 Ga1 118.46(9) . . ?
C18 N2 Ga1 119.65(8) . . ?
C42 N3 C33 123.00(11) . . ?
C42 N3 Ga2 120.22(9) . . ?
C33 N3 Ga2 116.77(8) . . ?
C45 N4 C47 122.42(11) . . ?
C45 N4 Ga2 120.51(9) . . ?
C47 N4 Ga2 116.60(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.97(12) . . ?
C5 C4 N1 119.59(12) . . ?
C9 C4 N1 119.35(11) . . ?
C6 C5 C4 118.44(12) . . ?
C6 C5 C2 119.39(12) . . ?
C4 C5 C2 122.15(12) . . ?
C7 C6 C5 121.32(13) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.68(13) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 121.31(13) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 118.27(12) . . ?
C8 C9 C10 119.21(12) . . ?
C4 C9 C10 122.48(12) . . ?
C9 C10 C12 110.72(13) . . ?
C9 C10 C11 111.84(13) . . ?
C12 C10 C11 109.22(13) . . ?
C9 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 123.35(12) . . ?
N1 C13 C14 119.40(12) . . ?
C15 C13 C14 117.24(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 C16 128.19(12) . . ?
C13 C15 H15 115.9 . . ?
C16 C15 H15 115.9 . . ?
N2 C16 C15 123.18(12) . . ?
N2 C16 C17 119.79(12) . . ?
C15 C16 C17 117.03(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C19 C18 C23 121.46(13) . . ?
C19 C18 N2 120.03(12) . . ?
C23 C18 N2 118.37(12) . . ?
C18 C19 C20 118.22(13) . . ?
C18 C19 C24 122.70(12) . . ?
C20 C19 C24 119.07(13) . . ?
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
Ga1 N2 1.9567(11) . ?
Ga1 N1 1.9582(11) . ?
Ga1 As1B 2.401(7) . ?
Ga1 As1A 2.4163(6) . ?
Ga1 H1GA 1.498(18) . ?
As1A H1AB 1.42(2) . ?
As1A H1AA 1.42(2) . ?
Ga2 N4 1.9585(11) . ?
Ga2 N3 1.9590(11) . ?
Ga2 As2B 2.373(3) . ?
Ga2 As2A 2.4218(6) . ?
Ga2 H2GA 1.495(18) . ?
As2A H2AB 1.412(19) . ?
As2A H2AA 1.42(2) . ?
C1 C2 1.534(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C5 1.5184(19) . ?
C2 C3 1.535(2) . ?
C2 H2 1.0000 . ?
C20 C21 1.378(2) . ?
C20 C19 1.399(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(2) . ?
C22 H22 0.9500 . ?
C23 C18 1.4079(19) . ?
C23 C27 1.518(2) . ?
C24 C19 1.516(2) . ?
C24 C25 1.526(2) . ?
C24 C26 1.532(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.520(3) . ?
C27 C29 1.526(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.532(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.5184(19) . ?
C31 C32 1.539(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.4078(18) . ?
C33 C38 1.4110(19) . ?
C33 N3 1.4394(16) . ?
C34 C35 1.3969(19) . ?
C35 C36 1.388(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3933(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.5218(18) . ?
C39 C40 1.531(2) . ?
C39 C41 1.535(2) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N3 1.3303(17) . ?
C42 C44 1.4016(18) . ?
C42 C43 1.5077(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 C45 1.4078(18) . ?
C44 H44 0.9500 . ?
C45 N4 1.3259(17) . ?
C45 C46 1.5085(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C47 C52 1.406(2) . ?
C47 C48 1.4065(19) . ?
C47 N4 1.4461(16) . ?
C48 C49 1.397(2) . ?
C48 C53 1.517(2) . ?
C49 C50 1.379(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.3974(19) . ?
C51 H51 0.9500 . ?
C52 C56 1.521(2) . ?
C53 C55 1.531(3) . ?
C53 C54 1.532(2) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.523(2) . ?
C56 C57 1.525(2) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N1 C13 1.3326(17) . ?
N1 C4 1.4394(17) . ?
N2 C16 1.3283(17) . ?
N2 C18 1.4438(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.4074(18) . ?
C4 C9 1.4082(18) . ?
C5 C6 1.3949(19) . ?
C6 C7 1.383(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.3973(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.5189(19) . ?
C10 C12 1.529(2) . ?
C10 C11 1.532(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.4018(19) . ?
C13 C14 1.5054(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 C16 1.4065(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.5067(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 C19 1.399(2) . ?
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
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C18 1.3(2) . . . . ?
C21 C22 C23 C27 -179.24(16) . . . . ?
C22 C23 C27 C28 -86.0(2) . . . . ?
C18 C23 C27 C28 93.50(18) . . . . ?
C22 C23 C27 C29 37.8(2) . . . . ?
C18 C23 C27 C29 -142.72(16) . . . . ?
C38 C33 C34 C35 0.8(2) . . . . ?
N3 C33 C34 C35 -172.84(12) . . . . ?
C38 C33 C34 C31 -177.81(12) . . . . ?
N3 C33 C34 C31 8.53(19) . . . . ?
C30 C31 C34 C35 58.16(17) . . . . ?
C32 C31 C34 C35 -65.36(17) . . . . ?
C30 C31 C34 C33 -123.22(14) . . . . ?
C32 C31 C34 C33 113.27(15) . . . . ?
C33 C34 C35 C36 1.3(2) . . . . ?
C31 C34 C35 C36 179.99(13) . . . . ?
C34 C35 C36 C37 -2.0(2) . . . . ?
C35 C36 C37 C38 0.5(2) . . . . ?
C36 C37 C38 C33 1.6(2) . . . . ?
C36 C37 C38 C39 -176.38(13) . . . . ?
C34 C33 C38 C37 -2.2(2) . . . . ?
N3 C33 C38 C37 171.40(12) . . . . ?
C34 C33 C38 C39 175.62(12) . . . . ?
N3 C33 C38 C39 -10.74(19) . . . . ?
C37 C38 C39 C40 -63.65(17) . . . . ?
C33 C38 C39 C40 118.50(15) . . . . ?
C37 C38 C39 C41 59.17(17) . . . . ?
C33 C38 C39 C41 -118.68(15) . . . . ?
N3 C42 C44 C45 11.2(2) . . . . ?
C43 C42 C44 C45 -168.63(14) . . . . ?
C42 C44 C45 N4 -12.3(2) . . . . ?
C42 C44 C45 C46 167.34(14) . . . . ?
C52 C47 C48 C49 -0.8(2) . . . . ?
N4 C47 C48 C49 -175.48(13) . . . . ?
C52 C47 C48 C53 -179.98(14) . . . . ?
N4 C47 C48 C53 5.3(2) . . . . ?
C47 C48 C49 C50 1.3(2) . . . . ?
C53 C48 C49 C50 -179.52(15) . . . . ?
C48 C49 C50 C51 -0.8(2) . . . . ?
C49 C50 C51 C52 -0.1(2) . . . . ?
C50 C51 C52 C47 0.5(2) . . . . ?
C50 C51 C52 C56 -178.00(14) . . . . ?
C48 C47 C52 C51 -0.1(2) . . . . ?
N4 C47 C52 C51 174.61(12) . . . . ?
C48 C47 C52 C56 178.39(13) . . . . ?
N4 C47 C52 C56 -6.9(2) . . . . ?
C49 C48 C53 C55 -72.62(19) . . . . ?
C47 C48 C53 C55 106.56(17) . . . . ?
C49 C48 C53 C54 50.1(2) . . . . ?
C47 C48 C53 C54 -130.70(15) . . . . ?
C51 C52 C56 C58 -58.90(18) . . . . ?
C47 C52 C56 C58 122.64(15) . . . . ?
C51 C52 C56 C57 64.45(18) . . . . ?
C47 C52 C56 C57 -114.01(16) . . . . ?
C44 C42 N3 C33 -167.12(12) . . . . ?
C43 C42 N3 C33 12.70(19) . . . . ?
C44 C42 N3 Ga2 13.78(18) . . . . ?
C43 C42 N3 Ga2 -166.40(10) . . . . ?
C34 C33 N3 C42 -108.62(15) . . . . ?
C38 C33 N3 C42 77.64(17) . . . . ?
C34 C33 N3 Ga2 70.50(14) . . . . ?
C38 C33 N3 Ga2 -103.23(12) . . . . ?
C44 C45 N4 C47 176.32(12) . . . . ?
C46 C45 N4 C47 -3.4(2) . . . . ?
C44 C45 N4 Ga2 -11.83(18) . . . . ?
C46 C45 N4 Ga2 168.49(10) . . . . ?
C52 C47 N4 C45 92.52(16) . . . . ?
C48 C47 N4 C45 -92.69(16) . . . . ?
C52 C47 N4 Ga2 -79.63(14) . . . . ?
C48 C47 N4 Ga2 95.16(13) . . . . ?
C13 N1 C4 C5 -93.25(15) . . . . ?
Ga1 N1 C4 C5 77.35(14) . . . . ?
C13 N1 C4 C9 90.10(16) . . . . ?
Ga1 N1 C4 C9 -99.29(13) . . . . ?
C9 C4 C5 C6 -0.5(2) . . . . ?
N1 C4 C5 C6 -177.06(12) . . . . ?
C9 C4 C5 C2 177.95(13) . . . . ?
N1 C4 C5 C2 1.37(19) . . . . ?
C1 C2 C5 C6 65.84(16) . . . . ?
C3 C2 C5 C6 -57.70(18) . . . . ?
C1 C2 C5 C4 -112.57(15) . . . . ?
C3 C2 C5 C4 123.89(15) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C2 C5 C6 C7 -178.60(13) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C7 C8 C9 C4 -0.9(2) . . . . ?
C7 C8 C9 C10 -178.83(13) . . . . ?
C5 C4 C9 C8 1.0(2) . . . . ?
N1 C4 C9 C8 177.58(12) . . . . ?
C5 C4 C9 C10 178.82(13) . . . . ?
N1 C4 C9 C10 -4.6(2) . . . . ?
C8 C9 C10 C12 65.04(18) . . . . ?
C4 C9 C10 C12 -112.78(15) . . . . ?
C8 C9 C10 C11 -57.01(18) . . . . ?
C4 C9 C10 C11 125.17(15) . . . . ?
C4 N1 C13 C15 -172.97(12) . . . . ?
Ga1 N1 C13 C15 16.31(17) . . . . ?
C4 N1 C13 C14 7.12(18) . . . . ?
Ga1 N1 C13 C14 -163.60(10) . . . . ?
N1 C13 C15 C16 13.3(2) . . . . ?
C14 C13 C15 C16 -166.82(13) . . . . ?
C18 N2 C16 C15 170.83(13) . . . . ?
Ga1 N2 C16 C15 -17.74(18) . . . . ?
C18 N2 C16 C17 -9.09(19) . . . . ?
Ga1 N2 C16 C17 162.34(11) . . . . ?
C13 C15 C16 N2 -12.5(2) . . . . ?
C13 C15 C16 C17 167.47(14) . . . . ?
C22 C23 C18 C19 -2.2(2) . . . . ?
C27 C23 C18 C19 178.31(14) . . . . ?
C22 C23 C18 N2 -177.97(13) . . . . ?
C27 C23 C18 N2 2.6(2) . . . . ?
C16 N2 C18 C19 89.88(16) . . . . ?
Ga1 N2 C18 C19 -81.45(14) . . . . ?
C16 N2 C18 C23 -94.31(16) . . . . ?
Ga1 N2 C18 C23 94.35(14) . . . . ?
C23 C18 C19 C20 1.9(2) . . . . ?
N2 C18 C19 C20 177.61(12) . . . . ?
C23 C18 C19 C24 -176.32(14) . . . . ?
N2 C18 C19 C24 -0.7(2) . . . . ?
C21 C20 C19 C18 -0.7(2) . . . . ?
C21 C20 C19 C24 177.64(14) . . . . ?
C25 C24 C19 C18 -126.71(16) . . . . ?
C26 C24 C19 C18 109.69(16) . . . . ?
C25 C24 C19 C20 55.04(19) . . . . ?
C26 C24 C19 C20 -68.56(18) . . . . ?
