#------------------------------------------------------------------------------
#$Date: 2023-08-09 01:55:03 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713682.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_7713682
loop_
_publ_author_name
'Wang, Bing'
'Chen, Wenhao'
'Yang, Jiangnan'
'Lu, Linfang'
'Liu, Jiyong'
'Shen, Liang'
'Wu, Di'
_publ_section_title
;
 N-heterocyclic imine-based bis-gallium(I) carbene analog featuring a
 four-membered Ga2N2 ring
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00782K
_journal_year                    2023
_chemical_formula_moiety         'C54 H72 Ga2 N6'
_chemical_formula_sum            'C54 H72 Ga2 N6'
_chemical_formula_weight         944.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-26 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.4170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.3223(16)
_cell_length_b                   12.3615(6)
_cell_length_c                   30.9147(16)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.55
_cell_volume                     10527.6(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            118009
_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         27.114
_diffrn_reflns_theta_min         2.085
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1446 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.8362.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       needle
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         23225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+7.3253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13018
_reflns_number_total             23225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00782k2.cif
_cod_data_source_block           mo_210929_yjn_0928_1
_cod_database_code               7713682
_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_max   0.949
_shelx_estimated_absorpt_t_min   0.701
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C37(H37), C40(H40), C49(H49),
 C52(H52), C64(H64), C67(H67), C76(H76), C79(H79), C91(H91), C94(H94),
 C103(H103), C106(H106)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46), C47(H47),
  C56(H56), C57(H57), C60(H60), C61(H61), C62(H62), C72(H72), C73(H73),
 C74(H74), C83(H83), C84(H84), C87(H87), C88(H88), C89(H89), C99(H99),
 C100(H100), C101(H101)
2.c 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), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C104(H10G,H10H,H10I),
 C105(H10J,H10K,H10L), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.64590(2) 0.34491(4) 0.70964(2) 0.04315(12) Uani 1 1 d . . . . .
Ga2 Ga 0.60777(2) 0.15023(4) 0.63805(2) 0.05029(14) Uani 1 1 d . . . . .
N1 N 0.59346(9) 0.2257(2) 0.68845(10) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.53111(9) 0.1145(2) 0.69063(10) 0.0276(6) Uani 1 1 d . . . . .
N3 N 0.54083(9) 0.2767(2) 0.72183(9) 0.0262(6) Uani 1 1 d . . . . .
N4 N 0.65792(9) 0.2689(2) 0.65900(10) 0.0294(6) Uani 1 1 d . . . . .
N5 N 0.68773(9) 0.3736(2) 0.61310(10) 0.0271(6) Uani 1 1 d . . . . .
N6 N 0.72859(9) 0.2282(2) 0.64992(9) 0.0271(6) Uani 1 1 d . . . . .
C1 C 0.55907(11) 0.2076(3) 0.69893(11) 0.0246(7) Uani 1 1 d . . . . .
C2 C 0.50424(11) 0.2259(3) 0.72784(12) 0.0312(8) Uani 1 1 d . . . . .
H2 H 0.486801 0.256330 0.742984 0.037 Uiso 1 1 calc R . . . .
C3 C 0.49808(12) 0.1272(3) 0.70861(12) 0.0312(8) Uani 1 1 d . . . . .
H3 H 0.475320 0.074770 0.707331 0.037 Uiso 1 1 calc R . . . .
C4 C 0.56360(11) 0.3776(3) 0.74370(12) 0.0277(7) Uani 1 1 d . . . . .
C5 C 0.60098(12) 0.3751(3) 0.79262(12) 0.0332(8) Uani 1 1 d . . . . .
C6 C 0.62423(13) 0.4734(3) 0.81230(14) 0.0408(9) Uani 1 1 d . . . . .
H6 H 0.649218 0.475871 0.845499 0.049 Uiso 1 1 calc R . . . .
C7 C 0.61173(14) 0.5667(3) 0.78463(14) 0.0433(10) Uani 1 1 d . . . . .
H7 H 0.628774 0.631866 0.798730 0.052 Uiso 1 1 calc R . . . .
C8 C 0.57469(13) 0.5667(3) 0.73660(14) 0.0378(9) Uani 1 1 d . . . . .
H8 H 0.566334 0.631857 0.718057 0.045 Uiso 1 1 calc R . . . .
C9 C 0.54950(13) 0.4715(3) 0.71520(13) 0.0342(8) Uani 1 1 d . . . . .
C10 C 0.61642(13) 0.2724(3) 0.82294(13) 0.0414(9) Uani 1 1 d . . . . .
H10 H 0.593108 0.214326 0.803049 0.050 Uiso 1 1 calc R . . . .
C11 C 0.61394(15) 0.2826(4) 0.87082(14) 0.0537(11) Uani 1 1 d . . . . .
H11A H 0.638104 0.335359 0.892306 0.081 Uiso 1 1 calc GR . . . .
H11B H 0.620663 0.212162 0.887288 0.081 Uiso 1 1 calc GR . . . .
H11C H 0.581448 0.306943 0.863660 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.66707(15) 0.2363(4) 0.83283(15) 0.0567(12) Uani 1 1 d . . . . .
H12A H 0.666477 0.219511 0.801571 0.085 Uiso 1 1 calc GR . . . .
H12B H 0.676711 0.171810 0.853758 0.085 Uiso 1 1 calc GR . . . .
H12C H 0.690402 0.294645 0.849475 0.085 Uiso 1 1 calc GR . . . .
C13 C 0.50819(15) 0.4705(3) 0.66267(13) 0.0456(10) Uani 1 1 d . . . . .
H13 H 0.489741 0.401605 0.657905 0.055 Uiso 1 1 calc R . . . .
C14 C 0.47297(15) 0.5636(4) 0.65264(15) 0.0564(12) Uani 1 1 d . . . . .
H14A H 0.464161 0.567643 0.679064 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.443684 0.551593 0.621174 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.488360 0.631566 0.651216 0.085 Uiso 1 1 calc GR . . . .
C15 C 0.5271(2) 0.4717(5) 0.62550(16) 0.0877(19) Uani 1 1 d . . . . .
H15A H 0.544789 0.539266 0.628818 0.131 Uiso 1 1 calc GR . . . .
H15B H 0.499719 0.466617 0.592160 0.131 Uiso 1 1 calc GR . . . .
H15C H 0.548928 0.410149 0.631603 0.131 Uiso 1 1 calc GR . . . .
C16 C 0.53639(12) 0.0167(3) 0.66897(12) 0.0290(7) Uani 1 1 d . . . . .
C17 C 0.57565(13) -0.0524(3) 0.69706(14) 0.0378(9) Uani 1 1 d . . . . .
C18 C 0.57868(15) -0.1488(3) 0.67562(17) 0.0500(11) Uani 1 1 d . . . . .
H18 H 0.604721 -0.197190 0.693722 0.060 Uiso 1 1 calc R . . . .
C19 C 0.54446(17) -0.1749(4) 0.62856(18) 0.0604(12) Uani 1 1 d . . . . .
H19 H 0.547004 -0.241591 0.614654 0.072 Uiso 1 1 calc R . . . .
C20 C 0.50660(16) -0.1061(3) 0.60128(16) 0.0528(11) Uani 1 1 d . . . . .
H20 H 0.483332 -0.125672 0.568763 0.063 Uiso 1 1 calc R . . . .
C21 C 0.50202(13) -0.0080(3) 0.62085(13) 0.0367(9) Uani 1 1 d . . . . .
C22 C 0.61303(13) -0.0229(3) 0.74921(14) 0.0436(10) Uani 1 1 d . . . . .
H22 H 0.610050 0.056491 0.753289 0.052 Uiso 1 1 calc R . . . .
C23 C 0.60351(19) -0.0804(4) 0.78712(17) 0.0729(15) Uani 1 1 d . . . . .
H23A H 0.570968 -0.061785 0.781861 0.109 Uiso 1 1 calc GR . . . .
H23B H 0.627714 -0.057772 0.820184 0.109 Uiso 1 1 calc GR . . . .
H23C H 0.605682 -0.158776 0.783809 0.109 Uiso 1 1 calc GR . . . .
C24 C 0.66478(16) -0.0440(6) 0.7585(2) 0.104(2) Uani 1 1 d . . . . .
H24A H 0.670061 -0.122138 0.758321 0.156 Uiso 1 1 calc GR . . . .
H24B H 0.687928 -0.013913 0.790463 0.156 Uiso 1 1 calc GR . . . .
H24C H 0.669534 -0.009543 0.732523 0.156 Uiso 1 1 calc GR . . . .
C25 C 0.46144(13) 0.0697(3) 0.58911(13) 0.0421(9) Uani 1 1 d . . . . .
H25 H 0.465537 0.136341 0.609041 0.051 Uiso 1 1 calc R . . . .
C26 C 0.41233(16) 0.0257(4) 0.5745(2) 0.096(2) Uani 1 1 d . . . . .
H26A H 0.406119 -0.036352 0.552529 0.144 Uiso 1 1 calc GR . . . .
H26B H 0.387951 0.081857 0.557313 0.144 Uiso 1 1 calc GR . . . .
H26C H 0.410485 0.002605 0.603847 0.144 Uiso 1 1 calc GR . . . .
C27 C 0.4646(2) 0.1034(6) 0.5434(2) 0.126(3) Uani 1 1 d . . . . .
H27A H 0.497042 0.132663 0.553106 0.190 Uiso 1 1 calc GR . . . .
H27B H 0.440162 0.158965 0.525623 0.190 Uiso 1 1 calc GR . . . .
H27C H 0.458806 0.040432 0.522072 0.190 Uiso 1 1 calc GR . . . .
C28 C 0.68822(11) 0.2879(3) 0.64282(11) 0.0265(7) Uani 1 1 d . . . . .
C29 C 0.75087(12) 0.2752(3) 0.62503(13) 0.0336(8) Uani 1 1 d . . . . .
H29 H 0.778918 0.248696 0.624149 0.040 Uiso 1 1 calc R . . . .
C30 C 0.72600(12) 0.3641(3) 0.60256(13) 0.0339(8) Uani 1 1 d . . . . .
H30 H 0.733174 0.412109 0.582908 0.041 Uiso 1 1 calc R . . . .
C31 C 0.74609(12) 0.1366(3) 0.68257(12) 0.0303(8) Uani 1 1 d . . . . .
C32 C 0.77371(12) 0.1563(3) 0.73296(13) 0.0371(8) Uani 1 1 d . . . . .
C33 C 0.78970(14) 0.0664(3) 0.76387(15) 0.0465(10) Uani 1 1 d . . . . .
H33 H 0.808355 0.076689 0.798375 0.056 Uiso 1 1 calc R . . . .
C34 C 0.77893(15) -0.0369(3) 0.74528(16) 0.0509(11) Uani 1 1 d . . . . .
H34 H 0.790239 -0.097014 0.767013 0.061 Uiso 1 1 calc R . . . .
C35 C 0.75193(15) -0.0539(3) 0.69550(16) 0.0495(10) Uani 1 1 d . . . . .
H35 H 0.745381 -0.125768 0.683209 0.059 Uiso 1 1 calc R . . . .
C36 C 0.73400(13) 0.0326(3) 0.66274(13) 0.0388(9) Uani 1 1 d . . . . .
C37 C 0.78677(14) 0.2702(3) 0.75361(14) 0.0476(10) Uani 1 1 d . . . . .
H37 H 0.760715 0.319699 0.730328 0.057 Uiso 1 1 calc R . . . .
C38 C 0.83466(18) 0.3058(4) 0.75563(19) 0.0760(15) Uani 1 1 d . . . . .
H38A H 0.860773 0.256843 0.777210 0.114 Uiso 1 1 calc GR . . . .
H38B H 0.842449 0.379695 0.768505 0.114 Uiso 1 1 calc GR . . . .
H38C H 0.831330 0.303514 0.722479 0.114 Uiso 1 1 calc GR . . . .
C39 C 0.78933(17) 0.2826(4) 0.80405(16) 0.0661(13) Uani 1 1 d . . . . .
H39A H 0.758551 0.259270 0.802061 0.099 Uiso 1 1 calc GR . . . .
H39B H 0.795255 0.358652 0.814211 0.099 Uiso 1 1 calc GR . . . .
H39C H 0.815829 0.238005 0.828174 0.099 Uiso 1 1 calc GR . . . .
C40 C 0.70447(18) 0.0128(3) 0.60806(15) 0.0596(13) Uani 1 1 d . . . . .
H40 H 0.687364 0.081696 0.592359 0.072 Uiso 1 1 calc R . . . .
C41 C 0.7381(2) -0.0158(5) 0.5866(2) 0.114(3) Uani 1 1 d . . . . .
H41A H 0.763953 0.038522 0.596881 0.170 Uiso 1 1 calc GR . . . .
H41B H 0.719479 -0.017021 0.550620 0.170 Uiso 1 1 calc GR . . . .
H41C H 0.752576 -0.087158 0.598569 0.170 Uiso 1 1 calc GR . . . .
C42 C 0.66616(17) -0.0750(4) 0.59531(18) 0.0672(14) Uani 1 1 d . . . . .
H42A H 0.682128 -0.145256 0.606506 0.101 Uiso 1 1 calc GR . . . .
H42B H 0.645100 -0.076844 0.559623 0.101 Uiso 1 1 calc GR . . . .
H42C H 0.646615 -0.059209 0.611619 0.101 Uiso 1 1 calc GR . . . .
C43 C 0.65142(11) 0.4572(3) 0.59390(12) 0.0284(7) Uani 1 1 d . . . . .
C44 C 0.65999(12) 0.5552(3) 0.61917(13) 0.0332(8) Uani 1 1 d . . . . .
C45 C 0.62637(13) 0.6381(3) 0.59674(14) 0.0408(9) Uani 1 1 d . . . . .
H45 H 0.631530 0.706355 0.612562 0.049 Uiso 1 1 calc R . . . .
C46 C 0.58597(13) 0.6223(3) 0.55217(15) 0.0457(10) Uani 1 1 d . . . . .
H46 H 0.564366 0.680808 0.536630 0.055 Uiso 1 1 calc R . . . .
C47 C 0.57637(13) 0.5226(3) 0.52972(14) 0.0445(10) Uani 1 1 d . . . . .
H47 H 0.547322 0.512198 0.499685 0.053 Uiso 1 1 calc R . . . .
C48 C 0.60876(12) 0.4364(3) 0.55045(12) 0.0338(8) Uani 1 1 d . . . . .
C49 C 0.70421(13) 0.5715(3) 0.66902(14) 0.0447(10) Uani 1 1 d . . . . .
H49 H 0.714040 0.498945 0.685051 0.054 Uiso 1 1 calc R . . . .
C50 C 0.74682(15) 0.6162(4) 0.66331(19) 0.0684(14) Uani 1 1 d . . . . .
H50A H 0.755332 0.564834 0.644488 0.103 Uiso 1 1 calc GR . . . .
H50B H 0.774837 0.626797 0.695890 0.103 Uiso 1 1 calc GR . . . .
H50C H 0.737584 0.685557 0.645902 0.103 Uiso 1 1 calc GR . . . .
C51 C 0.69377(17) 0.6440(4) 0.70300(16) 0.0608(12) Uani 1 1 d . . . . .
H51A H 0.686146 0.717310 0.689336 0.091 Uiso 1 1 calc GR . . . .
H51B H 0.722377 0.646251 0.735615 0.091 Uiso 1 1 calc GR . . . .
H51C H 0.666091 0.614919 0.705822 0.091 Uiso 1 1 calc GR . . . .
C52 C 0.59727(13) 0.3244(3) 0.52752(13) 0.0407(9) Uani 1 1 d . . . . .
H52 H 0.616850 0.271581 0.554167 0.049 Uiso 1 1 calc R . . . .
C53 C 0.61146(18) 0.3101(4) 0.48747(17) 0.0661(13) Uani 1 1 d . . . . .
H53A H 0.593688 0.362323 0.461066 0.099 Uiso 1 1 calc GR . . . .
H53B H 0.603450 0.236476 0.474250 0.099 Uiso 1 1 calc GR . . . .
H53C H 0.646427 0.322214 0.501120 0.099 Uiso 1 1 calc GR . . . .
C54 C 0.54382(16) 0.2962(4) 0.50882(17) 0.0674(14) Uani 1 1 d . . . . .
H54A H 0.534470 0.314801 0.533980 0.101 Uiso 1 1 calc GR . . . .
H54B H 0.538977 0.218501 0.501789 0.101 Uiso 1 1 calc GR . . . .
H54C H 0.523747 0.337082 0.478720 0.101 Uiso 1 1 calc GR . . . .
Ga3 Ga 0.83146(2) 0.74251(5) 0.56842(2) 0.06018(16) Uani 1 1 d . . . . .
Ga4 Ga 0.90260(2) 0.76608(5) 0.52855(2) 0.06465(18) Uani 1 1 d . . . . .
N7 N 0.83047(9) 0.7710(2) 0.50379(9) 0.0303(6) Uani 1 1 d . . . . .
N8 N 0.75457(9) 0.7198(2) 0.43401(9) 0.0276(6) Uani 1 1 d . . . . .
N9 N 0.78860(9) 0.8689(2) 0.42730(9) 0.0312(7) Uani 1 1 d . . . . .
N10 N 0.90351(9) 0.7334(2) 0.59265(9) 0.0295(6) Uani 1 1 d . . . . .
N11 N 0.96853(9) 0.6193(2) 0.64882(9) 0.0267(6) Uani 1 1 d . . . . .
N12 N 0.96110(9) 0.7769(2) 0.67694(9) 0.0285(6) Uani 1 1 d . . . . .
C55 C 0.94004(11) 0.7124(3) 0.63480(11) 0.0251(7) Uani 1 1 d . . . . .
C56 C 1.00467(12) 0.6270(3) 0.69767(12) 0.0330(8) Uani 1 1 d . . . . .
H56 H 1.028334 0.573535 0.715573 0.040 Uiso 1 1 calc R . . . .
C57 C 1.00006(12) 0.7232(3) 0.71481(12) 0.0341(8) Uani 1 1 d . . . . .
H57 H 1.019843 0.750145 0.747100 0.041 Uiso 1 1 calc R . . . .
C58 C 0.96196(11) 0.5258(3) 0.61873(11) 0.0267(7) Uani 1 1 d . . . . .
C59 C 0.99263(12) 0.5127(3) 0.59787(12) 0.0318(8) Uani 1 1 d . . . . .
C60 C 0.98908(13) 0.4160(3) 0.57313(13) 0.0386(9) Uani 1 1 d . . . . .
H60 H 1.010069 0.403743 0.559368 0.046 Uiso 1 1 calc R . . . .
C61 C 0.95594(14) 0.3387(3) 0.56834(13) 0.0417(9) Uani 1 1 d . . . . .
H61 H 0.954502 0.272912 0.551799 0.050 Uiso 1 1 calc R . . . .
C62 C 0.92448(13) 0.3554(3) 0.58737(13) 0.0379(9) Uani 1 1 d . . . . .
H62 H 0.901081 0.301595 0.582918 0.046 Uiso 1 1 calc R . . . .
C63 C 0.92646(12) 0.4499(3) 0.61303(12) 0.0309(8) Uani 1 1 d . . . . .
C64 C 1.02879(13) 0.5983(3) 0.60200(15) 0.0452(10) Uani 1 1 d . . . . .
H64 H 1.020877 0.666047 0.614379 0.054 Uiso 1 1 calc R . . . .
C65 C 1.02527(16) 0.6234(4) 0.55162(17) 0.0631(13) Uani 1 1 d . . . . .
H65A H 1.034631 0.559248 0.539487 0.095 Uiso 1 1 calc GR . . . .
H65B H 1.047096 0.683426 0.555029 0.095 Uiso 1 1 calc GR . . . .
H65C H 0.991829 0.643550 0.528268 0.095 Uiso 1 1 calc GR . . . .
C66 C 1.08069(15) 0.5662(4) 0.63839(18) 0.0709(14) Uani 1 1 d . . . . .
H66A H 1.083682 0.558315 0.671264 0.106 Uiso 1 1 calc GR . . . .
H66B H 1.103107 0.622369 0.639108 0.106 Uiso 1 1 calc GR . . . .
H66C H 1.088644 0.497371 0.628200 0.106 Uiso 1 1 calc GR . . . .
C67 C 0.89342(12) 0.4683(3) 0.63530(13) 0.0374(9) Uani 1 1 d . . . . .
H67 H 0.891649 0.548090 0.639620 0.045 Uiso 1 1 calc R . . . .
C68 C 0.84190(15) 0.4279(5) 0.60240(18) 0.0753(16) Uani 1 1 d . . . . .
H68A H 0.828815 0.462589 0.570073 0.113 Uiso 1 1 calc GR . . . .
H68B H 0.821410 0.445956 0.617414 0.113 Uiso 1 1 calc GR . . . .
H68C H 0.842367 0.349318 0.598573 0.113 Uiso 1 1 calc GR . . . .
C69 C 0.91418(17) 0.4162(4) 0.68598(16) 0.0661(14) Uani 1 1 d . . . . .
H69A H 0.915260 0.337516 0.682740 0.099 Uiso 1 1 calc GR . . . .
H69B H 0.893542 0.434002 0.700847 0.099 Uiso 1 1 calc GR . . . .
H69C H 0.947075 0.443554 0.706923 0.099 Uiso 1 1 calc GR . . . .
C70 C 0.94136(12) 0.8790(3) 0.68086(12) 0.0316(8) Uani 1 1 d . . . . .
C71 C 0.94996(13) 0.9699(3) 0.65885(12) 0.0377(9) Uani 1 1 d . . . . .
C72 C 0.92793(15) 1.0666(3) 0.66148(14) 0.0500(11) Uani 1 1 d . . . . .
H72 H 0.932917 1.130431 0.647389 0.060 Uiso 1 1 calc R . . . .
C73 C 0.89925(15) 1.0710(3) 0.68403(15) 0.0538(12) Uani 1 1 d . . . . .
H73 H 0.883771 1.136995 0.684169 0.065 Uiso 1 1 calc R . . . .
C74 C 0.89273(14) 0.9812(3) 0.70632(14) 0.0470(10) Uani 1 1 d . . . . .
H74 H 0.873377 0.986066 0.722340 0.056 Uiso 1 1 calc R . . . .
C75 C 0.91428(12) 0.8829(3) 0.70567(13) 0.0383(9) Uani 1 1 d . . . . .
C76 C 0.98289(14) 0.9620(3) 0.63566(14) 0.0468(10) Uani 1 1 d . . . . .
H76 H 0.977886 0.888764 0.620268 0.056 Uiso 1 1 calc R . . . .
C77 C 0.9721(2) 1.0452(4) 0.59519(19) 0.0852(17) Uani 1 1 d . . . . .
H77A H 0.937394 1.043363 0.571433 0.128 Uiso 1 1 calc GR . . . .
H77B H 0.991039 1.027940 0.578417 0.128 Uiso 1 1 calc GR . . . .
H77C H 0.980841 1.117509 0.609755 0.128 Uiso 1 1 calc GR . . . .
C78 C 1.03636(16) 0.9694(5) 0.67505(18) 0.0776(16) Uani 1 1 d . . . . .
H78A H 1.042614 1.040514 0.690919 0.116 Uiso 1 1 calc GR . . . .
H78B H 1.057132 0.959614 0.659632 0.116 Uiso 1 1 calc GR . . . .
H78C H 1.043470 0.912788 0.699744 0.116 Uiso 1 1 calc GR . . . .
C79 C 0.90863(14) 0.7850(3) 0.73282(14) 0.0463(10) Uani 1 1 d . . . . .
H79 H 0.926017 0.723425 0.727092 0.056 Uiso 1 1 calc R . . . .
C80 C 0.85693(17) 0.7503(5) 0.7138(2) 0.0863(18) Uani 1 1 d . . . . .
H80A H 0.838358 0.809336 0.718023 0.129 Uiso 1 1 calc GR . . . .
H80B H 0.855788 0.686670 0.732144 0.129 Uiso 1 1 calc GR . . . .
H80C H 0.842850 0.732132 0.678828 0.129 Uiso 1 1 calc GR . . . .
C81 C 0.93340(19) 0.8047(4) 0.78793(16) 0.0751(15) Uani 1 1 d . . . . .
H81A H 0.967335 0.825046 0.799375 0.113 Uiso 1 1 calc GR . . . .
H81B H 0.932127 0.738554 0.804744 0.113 Uiso 1 1 calc GR . . . .
H81C H 0.916712 0.863268 0.795245 0.113 Uiso 1 1 calc GR . . . .
C82 C 0.79527(11) 0.7850(3) 0.46023(11) 0.0272(7) Uani 1 1 d . . . . .
C83 C 0.72509(12) 0.7625(3) 0.38724(12) 0.0342(8) Uani 1 1 d . . . . .
H83 H 0.695618 0.732083 0.362698 0.041 Uiso 1 1 calc R . . . .
C84 C 0.74575(12) 0.8537(3) 0.38319(12) 0.0369(9) Uani 1 1 d . . . . .
H84 H 0.733509 0.900007 0.355326 0.044 Uiso 1 1 calc R . . . .
C85 C 0.74737(11) 0.6141(3) 0.44904(11) 0.0273(7) Uani 1 1 d . . . . .
C86 C 0.77629(12) 0.5285(3) 0.44807(12) 0.0325(8) Uani 1 1 d . . . . .
C87 C 0.76721(14) 0.4259(3) 0.46031(14) 0.0452(10) Uani 1 1 d . . . . .
H87 H 0.786327 0.366386 0.460147 0.054 Uiso 1 1 calc R . . . .
C88 C 0.73088(15) 0.4094(3) 0.47267(15) 0.0488(10) Uani 1 1 d . . . . .
H88 H 0.724879 0.338744 0.480619 0.059 Uiso 1 1 calc R . . . .
C89 C 0.70320(14) 0.4952(3) 0.47352(14) 0.0445(10) Uani 1 1 d . . . . .
H89 H 0.678295 0.482867 0.482187 0.053 Uiso 1 1 calc R . . . .
C90 C 0.71097(12) 0.5994(3) 0.46196(12) 0.0339(8) Uani 1 1 d . . . . .
C91 C 0.81546(12) 0.5450(3) 0.43282(13) 0.0382(9) Uani 1 1 d . . . . .
H91 H 0.824788 0.623144 0.438394 0.046 Uiso 1 1 calc R . . . .
C92 C 0.79597(18) 0.5239(5) 0.37845(17) 0.0842(18) Uani 1 1 d . . . . .
H92A H 0.787172 0.447349 0.371486 0.126 Uiso 1 1 calc GR . . . .
H92B H 0.820914 0.541772 0.369043 0.126 Uiso 1 1 calc GR . . . .
H92C H 0.767188 0.568779 0.359601 0.126 Uiso 1 1 calc GR . . . .
C93 C 0.86134(17) 0.4803(5) 0.4638(2) 0.094(2) Uani 1 1 d . . . . .
H93A H 0.871123 0.490280 0.498698 0.142 Uiso 1 1 calc GR . . . .
H93B H 0.887385 0.505498 0.457216 0.142 Uiso 1 1 calc GR . . . .
H93C H 0.855100 0.403452 0.455329 0.142 Uiso 1 1 calc GR . . . .
C94 C 0.67903(13) 0.6910(3) 0.46293(14) 0.0409(9) Uani 1 1 d . . . . .
H94 H 0.691246 0.760402 0.456230 0.049 Uiso 1 1 calc R . . . .
C95 C 0.62640(15) 0.6750(4) 0.42289(18) 0.0715(15) Uani 1 1 d . . . . .
H95A H 0.625246 0.670586 0.390702 0.107 Uiso 1 1 calc GR . . . .
H95B H 0.606680 0.736301 0.423170 0.107 Uiso 1 1 calc GR . . . .
H95C H 0.613608 0.607939 0.429189 0.107 Uiso 1 1 calc GR . . . .
C96 C 0.68127(16) 0.6997(4) 0.51330(16) 0.0588(12) Uani 1 1 d . . . . .
H96A H 0.667999 0.633705 0.519844 0.088 Uiso 1 1 calc GR . . . .
H96B H 0.662162 0.762227 0.513612 0.088 Uiso 1 1 calc GR . . . .
H96C H 0.715093 0.708895 0.538725 0.088 Uiso 1 1 calc GR . . . .
C97 C 0.82372(12) 0.9525(3) 0.43542(12) 0.0359(9) Uani 1 1 d . . . . .
C98 C 0.85282(14) 0.9419(3) 0.41273(14) 0.0460(10) Uani 1 1 d . . . . .
C99 C 0.88552(17) 1.0259(4) 0.41970(17) 0.0640(13) Uani 1 1 d . . . . .
H99 H 0.906007 1.021944 0.404912 0.077 Uiso 1 1 calc R . . . .
C100 C 0.88798(19) 1.1145(4) 0.44809(17) 0.0730(16) Uani 1 1 d . . . . .
H100 H 0.909637 1.171874 0.451801 0.088 Uiso 1 1 calc R . . . .
C101 C 0.85985(16) 1.1213(3) 0.47099(15) 0.0554(12) Uani 1 1 d . . . . .
H101 H 0.862995 1.182243 0.491033 0.066 Uiso 1 1 calc R . . . .
C102 C 0.82698(13) 1.0409(3) 0.46533(13) 0.0404(9) Uani 1 1 d . . . . .
C103 C 0.85069(16) 0.8443(4) 0.38181(15) 0.0517(11) Uani 1 1 d . . . . .
H103 H 0.829191 0.789071 0.385291 0.062 Uiso 1 1 calc R . . . .
C104 C 0.82808(19) 0.8751(4) 0.32742(16) 0.0740(15) Uani 1 1 d . . . . .
H10G H 0.795676 0.905485 0.316583 0.111 Uiso 1 1 calc GR . . . .
H10H H 0.825493 0.810486 0.307921 0.111 Uiso 1 1 calc GR . . . .
H10I H 0.848596 0.928878 0.322905 0.111 Uiso 1 1 calc GR . . . .
C105 C 0.90011(19) 0.7927(5) 0.39863(18) 0.0774(15) Uani 1 1 d . . . . .
H10J H 0.920969 0.842617 0.392555 0.116 Uiso 1 1 calc GR . . . .
H10K H 0.896255 0.725458 0.380308 0.116 Uiso 1 1 calc GR . . . .
H10L H 0.914974 0.776587 0.433870 0.116 Uiso 1 1 calc GR . . . .
C106 C 0.79495(13) 1.0478(3) 0.48980(14) 0.0443(10) Uani 1 1 d . . . . .
H106 H 0.792042 0.973388 0.500862 0.053 Uiso 1 1 calc R . . . .
C107 C 0.74375(16) 1.0875(4) 0.45386(17) 0.0694(14) Uani 1 1 d . . . . .
H10A H 0.745925 1.156597 0.439485 0.104 Uiso 1 1 calc GR . . . .
H10B H 0.725012 1.097327 0.471483 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.727593 1.033981 0.427639 0.104 Uiso 1 1 calc GR . . . .
C108 C 0.81561(17) 1.1220(4) 0.53484(16) 0.0634(13) Uani 1 1 d . . . . .
H10D H 0.848635 1.098864 0.558067 0.095 Uiso 1 1 calc GR . . . .
H10E H 0.795085 1.118062 0.550789 0.095 Uiso 1 1 calc GR . . . .
H10F H 0.816340 1.196627 0.524512 0.095 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_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
N4 Ga1 N1 80.51(11) . . ?
N4 Ga2 N1 80.95(11) . . ?
Ga2 N1 Ga1 97.92(11) . . ?
C1 N1 Ga1 132.8(2) . . ?
C1 N1 Ga2 128.9(2) . . ?
C1 N2 C3 110.7(3) . . ?
C1 N2 C16 125.6(3) . . ?
C3 N2 C16 123.7(3) . . ?
C1 N3 C2 110.7(3) . . ?
C1 N3 C4 122.7(3) . . ?
C2 N3 C4 125.7(3) . . ?
Ga1 N4 Ga2 100.62(12) . . ?
C28 N4 Ga1 131.6(2) . . ?
C28 N4 Ga2 127.8(2) . . ?
C28 N5 C43 125.1(3) . . ?
C30 N5 C28 110.4(3) . . ?
C30 N5 C43 124.4(3) . . ?
C28 N6 C31 122.9(3) . . ?
C29 N6 C28 110.5(3) . . ?
C29 N6 C31 126.4(3) . . ?
N1 C1 N2 128.8(3) . . ?
N1 C1 N3 128.1(3) . . ?
N3 C1 N2 103.1(3) . . ?
N3 C2 H2 126.1 . . ?
C3 C2 N3 107.9(3) . . ?
C3 C2 H2 126.1 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.7(3) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N3 117.5(3) . . ?
C9 C4 N3 119.2(3) . . ?
C9 C4 C5 123.3(3) . . ?
C4 C5 C10 122.8(3) . . ?
C6 C5 C4 116.4(3) . . ?
C6 C5 C10 120.8(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 117.7(3) . . ?
C4 C9 C13 121.4(3) . . ?
C8 C9 C13 120.9(3) . . ?
C5 C10 H10 107.3 . . ?
C5 C10 C11 112.5(3) . . ?
C5 C10 C12 111.3(3) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 110.9(3) . . ?
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 107.6 . . ?
C9 C13 C14 112.2(3) . . ?
C9 C13 C15 111.5(4) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C15 110.1(3) . . ?
C15 C13 H13 107.6 . . ?
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 119.1(3) . . ?
C21 C16 N2 118.9(3) . . ?
C21 C16 C17 122.0(3) . . ?
C16 C17 C22 121.1(3) . . ?
C18 C17 C16 117.7(3) . . ?
C18 C17 C22 121.3(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C25 122.3(3) . . ?
C20 C21 C16 117.9(3) . . ?
C20 C21 C25 119.8(3) . . ?
C17 C22 H22 107.3 . . ?
C17 C22 C24 111.8(4) . . ?
C23 C22 C17 111.9(3) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24 110.9(4) . . ?
C24 C22 H22 107.3 . . ?
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 107.5 . . ?
C21 C25 C27 111.6(4) . . ?
C26 C25 C21 113.1(3) . . ?
C26 C25 H25 107.5 . . ?
C26 C25 C27 109.5(4) . . ?
C27 C25 H25 107.5 . . ?
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 . . ?
N4 C28 N5 127.9(3) . . ?
N4 C28 N6 128.7(3) . . ?
N6 C28 N5 103.3(3) . . ?
N6 C29 H29 126.0 . . ?
C30 C29 N6 108.0(3) . . ?
C30 C29 H29 126.0 . . ?
N5 C30 H30 126.2 . . ?
C29 C30 N5 107.6(3) . . ?
C29 C30 H30 126.2 . . ?
C32 C31 N6 118.1(3) . . ?
C32 C31 C36 123.0(3) . . ?
C36 C31 N6 118.9(3) . . ?
C31 C32 C37 122.0(3) . . ?
C33 C32 C31 117.1(4) . . ?
C33 C32 C37 120.9(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C40 122.2(3) . . ?
C35 C36 C31 117.1(3) . . ?
C35 C36 C40 120.6(4) . . ?
C32 C37 H37 107.5 . . ?
C32 C37 C38 110.2(4) . . ?
C32 C37 C39 113.2(4) . . ?
C38 C37 H37 107.5 . . ?
C39 C37 H37 107.5 . . ?
C39 C37 C38 110.7(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 107.9 . . ?
C36 C40 C41 109.9(4) . . ?
C36 C40 C42 113.1(4) . . ?
C41 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C42 C40 C41 110.1(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N5 119.2(3) . . ?
C48 C43 N5 118.1(3) . . ?
C48 C43 C44 122.6(3) . . ?
C43 C44 C49 121.5(3) . . ?
C45 C44 C43 117.4(3) . . ?
C45 C44 C49 121.1(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.7(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 117.0(3) . . ?
C43 C48 C52 121.5(3) . . ?
C47 C48 C52 121.4(3) . . ?
C44 C49 H49 107.5 . . ?
C44 C49 C50 110.8(3) . . ?
C44 C49 C51 112.6(3) . . ?
C50 C49 H49 107.5 . . ?
C51 C49 H49 107.5 . . ?
C51 C49 C50 110.5(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 107.1 . . ?
C48 C52 C54 111.0(3) . . ?
C53 C52 C48 113.1(3) . . ?
C53 C52 H52 107.1 . . ?
C53 C52 C54 111.1(3) . . ?
C54 C52 H52 107.1 . . ?
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 . . ?
N10 Ga3 N7 82.20(11) . . ?
N10 Ga4 N7 82.40(11) . . ?
Ga4 N7 Ga3 97.64(10) . . ?
C82 N7 Ga3 131.6(2) . . ?
C82 N7 Ga4 130.7(2) . . ?
C82 N8 C83 110.7(3) . . ?
C82 N8 C85 125.2(2) . . ?
C83 N8 C85 123.3(3) . . ?
C82 N9 C84 110.6(3) . . ?
C82 N9 C97 124.6(3) . . ?
C84 N9 C97 124.4(3) . . ?
Ga4 N10 Ga3 97.72(11) . . ?
C55 N10 Ga3 133.4(2) . . ?
C55 N10 Ga4 128.9(2) . . ?
C55 N11 C56 110.5(3) . . ?
C55 N11 C58 126.2(2) . . ?
C56 N11 C58 123.3(3) . . ?
C55 N12 C70 123.3(2) . . ?
C57 N12 C55 110.4(3) . . ?
C57 N12 C70 126.0(3) . . ?
N10 C55 N11 127.6(3) . . ?
N10 C55 N12 128.9(3) . . ?
N11 C55 N12 103.5(2) . . ?
N11 C56 H56 126.1 . . ?
C57 C56 N11 107.8(3) . . ?
C57 C56 H56 126.1 . . ?
N12 C57 H57 126.1 . . ?
C56 C57 N12 107.9(3) . . ?
C56 C57 H57 126.1 . . ?
C59 C58 N11 118.3(3) . . ?
C59 C58 C63 122.9(3) . . ?
C63 C58 N11 118.7(3) . . ?
C58 C59 C64 122.2(3) . . ?
C60 C59 C58 117.3(3) . . ?
C60 C59 C64 120.5(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(4) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.5(3) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(3) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C67 121.2(3) . . ?
C62 C63 C58 116.7(3) . . ?
C62 C63 C67 122.0(3) . . ?
C59 C64 H64 107.9 . . ?
C59 C64 C65 111.5(3) . . ?
C59 C64 C66 111.9(3) . . ?
C65 C64 H64 107.9 . . ?
C66 C64 H64 107.9 . . ?
C66 C64 C65 109.7(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67 107.7 . . ?
C63 C67 C68 112.6(3) . . ?
C63 C67 C69 110.8(3) . . ?
C68 C67 H67 107.7 . . ?
C69 C67 H67 107.7 . . ?
C69 C67 C68 110.2(4) . . ?
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 . . ?
C71 C70 N12 118.2(3) . . ?
C75 C70 N12 118.5(3) . . ?
C75 C70 C71 123.2(3) . . ?
C70 C71 C76 120.6(3) . . ?
C72 C71 C70 116.1(4) . . ?
C72 C71 C76 123.2(4) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.5(4) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(4) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 119.7 . . ?
C73 C74 C75 120.6(4) . . ?
C75 C74 H74 119.7 . . ?
C70 C75 C74 117.7(4) . . ?
C70 C75 C79 122.4(3) . . ?
C74 C75 C79 119.9(4) . . ?
C71 C76 H76 107.2 . . ?
C71 C76 C77 114.1(4) . . ?
C71 C76 C78 110.7(3) . . ?
C77 C76 H76 107.2 . . ?
C77 C76 C78 110.0(4) . . ?
C78 C76 H76 107.2 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79 106.9 . . ?
C80 C79 C75 113.4(4) . . ?
C80 C79 H79 106.9 . . ?
C80 C79 C81 111.4(4) . . ?
C81 C79 C75 111.0(3) . . ?
C81 C79 H79 106.9 . . ?
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 . . ?
N7 C82 N8 128.5(3) . . ?
N7 C82 N9 128.4(3) . . ?
N8 C82 N9 103.1(2) . . ?
N8 C83 H83 126.1 . . ?
C84 C83 N8 107.8(3) . . ?
C84 C83 H83 126.1 . . ?
N9 C84 H84 126.1 . . ?
C83 C84 N9 107.8(3) . . ?
C83 C84 H84 126.1 . . ?
C86 C85 N8 118.4(3) . . ?
C90 C85 N8 119.2(3) . . ?
C90 C85 C86 122.3(3) . . ?
C85 C86 C91 121.9(3) . . ?
C87 C86 C85 117.7(3) . . ?
C87 C86 C91 120.4(3) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.9(4) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.1(4) . . ?
C89 C88 H88 119.9 . . ?
C88 C89 H89 119.3 . . ?
C88 C89 C90 121.3(4) . . ?
C90 C89 H89 119.3 . . ?
C85 C90 C89 117.7(3) . . ?
C85 C90 C94 123.1(3) . . ?
C89 C90 C94 119.2(3) . . ?
C86 C91 H91 106.8 . . ?
C92 C91 C86 111.2(3) . . ?
C92 C91 H91 106.8 . . ?
C92 C91 C93 111.7(4) . . ?
C93 C91 C86 113.2(3) . . ?
C93 C91 H91 106.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 108.3 . . ?
C90 C94 C95 110.7(3) . . ?
C90 C94 C96 111.1(3) . . ?
C95 C94 H94 108.3 . . ?
C96 C94 H94 108.3 . . ?
C96 C94 C95 110.0(4) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 N9 118.2(3) . . ?
C98 C97 C102 122.9(3) . . ?
C102 C97 N9 118.9(3) . . ?
C97 C98 C99 117.2(4) . . ?
C97 C98 C103 123.1(3) . . ?
C99 C98 C103 119.7(4) . . ?
C98 C99 H99 120.0 . . ?
C100 C99 C98 120.0(4) . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 119.3 . . ?
C101 C100 C99 121.4(4) . . ?
C101 C100 H100 119.3 . . ?
C100 C101 H101 119.5 . . ?
C100 C101 C102 120.9(4) . . ?
C102 C101 H101 119.5 . . ?
C97 C102 C106 120.9(3) . . ?
C101 C102 C97 117.4(4) . . ?
C101 C102 C106 121.7(4) . . ?
C98 C103 H103 107.7 . . ?
C98 C103 C104 110.6(4) . . ?
C104 C103 H103 107.7 . . ?
C105 C103 C98 112.7(4) . . ?
C105 C103 H103 107.7 . . ?
C105 C103 C104 110.1(4) . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C102 C106 H106 107.9 . . ?
C102 C106 C107 111.6(3) . . ?
C102 C106 C108 113.1(3) . . ?
C107 C106 H106 107.9 . . ?
C108 C106 H106 107.9 . . ?
C108 C106 C107 108.1(4) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 2.067(3) . ?
Ga1 N4 2.009(3) . ?
Ga2 N1 2.041(3) . ?
Ga2 N4 2.018(3) . ?
N1 C1 1.284(4) . ?
N2 C1 1.395(4) . ?
N2 C3 1.397(4) . ?
N2 C16 1.429(4) . ?
N3 C1 1.394(4) . ?
N3 C2 1.395(4) . ?
N3 C4 1.436(4) . ?
N4 C28 1.288(4) . ?
N5 C28 1.397(4) . ?
N5 C30 1.389(4) . ?
N5 C43 1.439(4) . ?
N6 C28 1.388(4) . ?
N6 C29 1.388(4) . ?
N6 C31 1.441(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.331(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(4) . ?
C4 C9 1.395(5) . ?
C5 C6 1.398(5) . ?
C5 C10 1.514(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(5) . ?
C9 C13 1.520(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.524(5) . ?
C10 C12 1.532(5) . ?
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 H13 1.0000 . ?
C13 C14 1.520(5) . ?
C13 C15 1.523(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.407(5) . ?
C16 C21 1.393(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.518(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C21 C25 1.521(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.516(6) . ?
C22 C24 1.529(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.485(6) . ?
C25 C27 1.522(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.335(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(5) . ?
C31 C36 1.397(5) . ?
C32 C33 1.394(5) . ?
C32 C37 1.519(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C36 C40 1.511(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.536(6) . ?
C37 C39 1.531(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.531(7) . ?
C40 C42 1.524(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.397(5) . ?
C43 C48 1.396(4) . ?
C44 C45 1.394(5) . ?
C44 C49 1.517(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(5) . ?
C48 C52 1.519(5) . ?
C49 H49 1.0000 . ?
C49 C50 1.530(6) . ?
C49 C51 1.530(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.512(5) . ?
C52 C54 1.529(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Ga3 N7 2.015(3) . ?
Ga3 N10 2.014(3) . ?
Ga4 N7 2.012(3) . ?
Ga4 N10 2.009(3) . ?
N7 C82 1.283(4) . ?
N8 C82 1.396(4) . ?
N8 C83 1.397(4) . ?
N8 C85 1.440(4) . ?
N9 C82 1.397(4) . ?
N9 C84 1.398(4) . ?
N9 C97 1.442(4) . ?
N10 C55 1.287(4) . ?
N11 C55 1.394(4) . ?
N11 C56 1.394(4) . ?
N11 C58 1.436(4) . ?
N12 C55 1.396(4) . ?
N12 C57 1.393(4) . ?
N12 C70 1.436(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.337(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.398(5) . ?
C58 C63 1.400(5) . ?
C59 C60 1.394(5) . ?
C59 C64 1.510(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.367(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(5) . ?
C63 C67 1.508(5) . ?
C64 H64 1.0000 . ?
C64 C65 1.540(6) . ?
C64 C66 1.525(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.525(5) . ?
C67 C69 1.524(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.404(5) . ?
C70 C75 1.389(5) . ?
C71 C72 1.401(5) . ?
C71 C76 1.514(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.372(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.395(5) . ?
C75 C79 1.530(5) . ?
C76 H76 1.0000 . ?
C76 C77 1.527(5) . ?
C76 C78 1.535(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 1.0000 . ?
C79 C80 1.499(6) . ?
C79 C81 1.519(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C84 1.335(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.402(5) . ?
C85 C90 1.388(5) . ?
C86 C87 1.391(5) . ?
C86 C91 1.523(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.377(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.378(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.388(5) . ?
C90 C94 1.521(5) . ?
C91 H91 1.0000 . ?
C91 C92 1.513(5) . ?
C91 C93 1.520(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.532(5) . ?
C94 C96 1.529(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.396(5) . ?
C97 C102 1.403(5) . ?
C98 C99 1.401(5) . ?
C98 C103 1.521(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.382(7) . ?
C100 H100 0.9500 . ?
C100 C101 1.371(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.381(5) . ?
C102 C106 1.519(6) . ?
C103 H103 1.0000 . ?
C103 C104 1.530(6) . ?
C103 C105 1.519(6) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H106 1.0000 . ?
C106 C107 1.534(5) . ?
C106 C108 1.530(5) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
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
Ga1 N1 C1 N2 -166.4(2) . . . . ?
Ga1 N1 C1 N3 13.1(5) . . . . ?
Ga1 N4 C28 N5 -70.5(4) . . . . ?
Ga1 N4 C28 N6 110.5(4) . . . . ?
Ga2 N1 C1 N2 21.2(5) . . . . ?
Ga2 N1 C1 N3 -159.3(2) . . . . ?
Ga2 N4 C28 N5 108.7(4) . . . . ?
Ga2 N4 C28 N6 -70.3(4) . . . . ?
N2 C16 C17 C18 177.5(3) . . . . ?
N2 C16 C17 C22 -1.8(5) . . . . ?
N2 C16 C21 C20 -177.0(3) . . . . ?
N2 C16 C21 C25 5.2(5) . . . . ?
N3 C2 C3 N2 0.5(4) . . . . ?
N3 C4 C5 C6 176.9(3) . . . . ?
N3 C4 C5 C10 -2.3(5) . . . . ?
N3 C4 C9 C8 -175.7(3) . . . . ?
N3 C4 C9 C13 4.3(5) . . . . ?
N5 C43 C44 C45 173.3(3) . . . . ?
N5 C43 C44 C49 -6.4(5) . . . . ?
N5 C43 C48 C47 -173.3(3) . . . . ?
N5 C43 C48 C52 8.5(5) . . . . ?
N6 C29 C30 N5 -0.1(4) . . . . ?
N6 C31 C32 C33 179.2(3) . . . . ?
N6 C31 C32 C37 -1.9(5) . . . . ?
N6 C31 C36 C35 179.5(3) . . . . ?
N6 C31 C36 C40 1.9(5) . . . . ?
C1 N2 C3 C2 0.3(4) . . . . ?
C1 N2 C16 C17 75.1(4) . . . . ?
C1 N2 C16 C21 -105.9(4) . . . . ?
C1 N3 C2 C3 -1.1(4) . . . . ?
C1 N3 C4 C5 -86.3(4) . . . . ?
C1 N3 C4 C9 90.7(4) . . . . ?
C2 N3 C1 N1 -178.4(3) . . . . ?
C2 N3 C1 N2 1.2(3) . . . . ?
C2 N3 C4 C5 81.6(4) . . . . ?
C2 N3 C4 C9 -101.4(4) . . . . ?
C3 N2 C1 N1 178.7(3) . . . . ?
C3 N2 C1 N3 -0.9(3) . . . . ?
C3 N2 C16 C17 -101.8(4) . . . . ?
C3 N2 C16 C21 77.3(4) . . . . ?
C4 N3 C1 N1 -8.9(5) . . . . ?
C4 N3 C1 N2 170.7(3) . . . . ?
C4 N3 C2 C3 -170.2(3) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C4 C5 C10 C11 -124.0(4) . . . . ?
C4 C5 C10 C12 110.8(4) . . . . ?
C4 C9 C13 C14 133.3(4) . . . . ?
C4 C9 C13 C15 -102.6(4) . . . . ?
C5 C4 C9 C8 1.1(5) . . . . ?
C5 C4 C9 C13 -178.9(3) . . . . ?
C5 C6 C7 C8 1.7(6) . . . . ?
C6 C5 C10 C11 56.8(5) . . . . ?
C6 C5 C10 C12 -68.4(4) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C4 -0.9(5) . . . . ?
C7 C8 C9 C13 179.1(3) . . . . ?
C8 C9 C13 C14 -46.7(5) . . . . ?
C8 C9 C13 C15 77.3(5) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
C9 C4 C5 C10 -179.1(3) . . . . ?
C10 C5 C6 C7 177.7(4) . . . . ?
C16 N2 C1 N1 1.5(5) . . . . ?
C16 N2 C1 N3 -178.1(3) . . . . ?
C16 N2 C3 C2 177.5(3) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C16 C17 C22 C23 99.7(4) . . . . ?
C16 C17 C22 C24 -135.3(4) . . . . ?
C16 C21 C25 C26 -117.5(5) . . . . ?
C16 C21 C25 C27 118.5(5) . . . . ?
C17 C16 C21 C20 2.0(5) . . . . ?
C17 C16 C21 C25 -175.8(3) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C17 C22 C23 -79.6(5) . . . . ?
C18 C17 C22 C24 45.5(5) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C19 C20 C21 C16 -1.2(6) . . . . ?
C19 C20 C21 C25 176.7(4) . . . . ?
C20 C21 C25 C26 64.8(5) . . . . ?
C20 C21 C25 C27 -59.2(6) . . . . ?
C21 C16 C17 C18 -1.5(5) . . . . ?
C21 C16 C17 C22 179.2(3) . . . . ?
C22 C17 C18 C19 179.5(4) . . . . ?
C28 N5 C30 C29 -0.4(4) . . . . ?
C28 N5 C43 C44 95.6(4) . . . . ?
C28 N5 C43 C48 -84.3(4) . . . . ?
C28 N6 C29 C30 0.6(4) . . . . ?
C28 N6 C31 C32 -79.3(4) . . . . ?
C28 N6 C31 C36 99.5(4) . . . . ?
C29 N6 C28 N4 178.4(3) . . . . ?
C29 N6 C28 N5 -0.8(3) . . . . ?
C29 N6 C31 C32 94.7(4) . . . . ?
C29 N6 C31 C36 -86.6(4) . . . . ?
C30 N5 C28 N4 -178.5(3) . . . . ?
C30 N5 C28 N6 0.7(3) . . . . ?
C30 N5 C43 C44 -87.7(4) . . . . ?
C30 N5 C43 C48 92.4(4) . . . . ?
C31 N6 C28 N4 -6.8(5) . . . . ?
C31 N6 C28 N5 174.0(3) . . . . ?
C31 N6 C29 C30 -174.0(3) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C31 C32 C37 C38 -89.1(4) . . . . ?
C31 C32 C37 C39 146.4(4) . . . . ?
C31 C36 C40 C41 98.8(5) . . . . ?
C31 C36 C40 C42 -137.7(4) . . . . ?
C32 C31 C36 C35 -1.8(5) . . . . ?
C32 C31 C36 C40 -179.4(4) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C32 C37 C38 89.9(5) . . . . ?
C33 C32 C37 C39 -34.7(5) . . . . ?
C33 C34 C35 C36 -1.3(7) . . . . ?
C34 C35 C36 C31 2.1(6) . . . . ?
C34 C35 C36 C40 179.8(4) . . . . ?
C35 C36 C40 C41 -78.7(5) . . . . ?
C35 C36 C40 C42 44.7(6) . . . . ?
C36 C31 C32 C33 0.5(5) . . . . ?
C36 C31 C32 C37 179.4(4) . . . . ?
C37 C32 C33 C34 -178.5(4) . . . . ?
C43 N5 C28 N4 -1.4(5) . . . . ?
C43 N5 C28 N6 177.8(3) . . . . ?
C43 N5 C30 C29 -177.5(3) . . . . ?
C43 C44 C45 C46 1.6(5) . . . . ?
C43 C44 C49 C50 90.6(4) . . . . ?
C43 C44 C49 C51 -144.9(4) . . . . ?
C43 C48 C52 C53 -96.2(4) . . . . ?
C43 C48 C52 C54 138.2(4) . . . . ?
C44 C43 C48 C47 6.8(5) . . . . ?
C44 C43 C48 C52 -171.4(3) . . . . ?
C44 C45 C46 C47 3.4(6) . . . . ?
C45 C44 C49 C50 -89.1(4) . . . . ?
C45 C44 C49 C51 35.3(5) . . . . ?
C45 C46 C47 C48 -3.3(6) . . . . ?
C46 C47 C48 C43 -1.6(5) . . . . ?
C46 C47 C48 C52 176.5(4) . . . . ?
C47 C48 C52 C53 85.7(5) . . . . ?
C47 C48 C52 C54 -39.9(5) . . . . ?
C48 C43 C44 C45 -6.8(5) . . . . ?
C48 C43 C44 C49 173.5(3) . . . . ?
C49 C44 C45 C46 -178.7(4) . . . . ?
Ga3 N7 C82 N8 -52.0(5) . . . . ?
Ga3 N7 C82 N9 128.7(3) . . . . ?
Ga3 N10 C55 N11 108.3(4) . . . . ?
Ga3 N10 C55 N12 -72.8(5) . . . . ?
Ga4 N7 C82 N8 125.8(3) . . . . ?
Ga4 N7 C82 N9 -53.5(5) . . . . ?
Ga4 N10 C55 N11 -70.7(4) . . . . ?
Ga4 N10 C55 N12 108.3(4) . . . . ?
N8 C83 C84 N9 0.4(4) . . . . ?
N8 C85 C86 C87 -176.8(3) . . . . ?
N8 C85 C86 C91 1.4(5) . . . . ?
N8 C85 C90 C89 176.4(3) . . . . ?
N8 C85 C90 C94 -2.4(5) . . . . ?
N9 C97 C98 C99 177.8(3) . . . . ?
N9 C97 C98 C103 -2.8(5) . . . . ?
N9 C97 C102 C101 -177.8(3) . . . . ?
N9 C97 C102 C106 1.3(5) . . . . ?
N11 C56 C57 N12 -0.1(4) . . . . ?
N11 C58 C59 C60 173.4(3) . . . . ?
N11 C58 C59 C64 -5.9(5) . . . . ?
N11 C58 C63 C62 -174.1(3) . . . . ?
N11 C58 C63 C67 3.7(4) . . . . ?
N12 C70 C71 C72 176.9(3) . . . . ?
N12 C70 C71 C76 -5.4(5) . . . . ?
N12 C70 C75 C74 -175.9(3) . . . . ?
N12 C70 C75 C79 5.7(5) . . . . ?
C55 N11 C56 C57 -0.6(4) . . . . ?
C55 N11 C58 C59 102.3(4) . . . . ?
C55 N11 C58 C63 -80.0(4) . . . . ?
C55 N12 C57 C56 0.8(4) . . . . ?
C55 N12 C70 C71 -79.0(4) . . . . ?
C55 N12 C70 C75 100.3(4) . . . . ?
C56 N11 C55 N10 -179.9(3) . . . . ?
C56 N11 C55 N12 1.0(3) . . . . ?
C56 N11 C58 C59 -79.5(4) . . . . ?
C56 N11 C58 C63 98.2(4) . . . . ?
C57 N12 C55 N10 179.8(3) . . . . ?
C57 N12 C55 N11 -1.1(4) . . . . ?
C57 N12 C70 C71 107.7(4) . . . . ?
C57 N12 C70 C75 -73.0(4) . . . . ?
C58 N11 C55 N10 -1.4(5) . . . . ?
C58 N11 C55 N12 179.4(3) . . . . ?
C58 N11 C56 C57 -179.1(3) . . . . ?
C58 C59 C60 C61 1.8(5) . . . . ?
C58 C59 C64 C65 -130.8(4) . . . . ?
C58 C59 C64 C66 106.0(4) . . . . ?
C58 C63 C67 C68 142.8(4) . . . . ?
C58 C63 C67 C69 -93.2(4) . . . . ?
C59 C58 C63 C62 3.5(5) . . . . ?
C59 C58 C63 C67 -178.7(3) . . . . ?
C59 C60 C61 C62 1.0(6) . . . . ?
C60 C59 C64 C65 49.9(5) . . . . ?
C60 C59 C64 C66 -73.4(5) . . . . ?
C60 C61 C62 C63 -1.7(5) . . . . ?
C61 C62 C63 C58 -0.5(5) . . . . ?
C61 C62 C63 C67 -178.2(3) . . . . ?
C62 C63 C67 C68 -39.5(5) . . . . ?
C62 C63 C67 C69 84.4(4) . . . . ?
C63 C58 C59 C60 -4.2(5) . . . . ?
C63 C58 C59 C64 176.5(3) . . . . ?
C64 C59 C60 C61 -178.8(3) . . . . ?
C70 N12 C55 N10 5.6(5) . . . . ?
C70 N12 C55 N11 -175.3(3) . . . . ?
C70 N12 C57 C56 174.8(3) . . . . ?
C70 C71 C72 C73 -0.6(5) . . . . ?
C70 C71 C76 C77 154.4(4) . . . . ?
C70 C71 C76 C78 -80.9(4) . . . . ?
C70 C75 C79 C80 -120.3(4) . . . . ?
C70 C75 C79 C81 113.4(4) . . . . ?
C71 C70 C75 C74 3.3(5) . . . . ?
C71 C70 C75 C79 -175.1(3) . . . . ?
C71 C72 C73 C74 2.4(6) . . . . ?
C72 C71 C76 C77 -28.1(5) . . . . ?
C72 C71 C76 C78 96.7(4) . . . . ?
C72 C73 C74 C75 -1.4(6) . . . . ?
C73 C74 C75 C70 -1.4(5) . . . . ?
C73 C74 C75 C79 177.1(3) . . . . ?
C74 C75 C79 C80 61.3(5) . . . . ?
C74 C75 C79 C81 -65.0(5) . . . . ?
C75 C70 C71 C72 -2.3(5) . . . . ?
C75 C70 C71 C76 175.4(3) . . . . ?
C76 C71 C72 C73 -178.3(3) . . . . ?
C82 N8 C83 C84 -0.6(4) . . . . ?
C82 N8 C85 C86 -69.9(4) . . . . ?
C82 N8 C85 C90 112.7(4) . . . . ?
C82 N9 C84 C83 -0.1(4) . . . . ?
C82 N9 C97 C98 99.7(4) . . . . ?
C82 N9 C97 C102 -80.8(4) . . . . ?
C83 N8 C82 N7 -178.9(3) . . . . ?
C83 N8 C82 N9 0.5(4) . . . . ?
C83 N8 C85 C86 99.2(4) . . . . ?
C83 N8 C85 C90 -78.2(4) . . . . ?
C84 N9 C82 N7 179.2(3) . . . . ?
C84 N9 C82 N8 -0.3(4) . . . . ?
C84 N9 C97 C98 -72.7(5) . . . . ?
C84 N9 C97 C102 106.8(4) . . . . ?
C85 N8 C82 N7 -8.7(5) . . . . ?
C85 N8 C82 N9 170.8(3) . . . . ?
C85 N8 C83 C84 -171.0(3) . . . . ?
C85 C86 C87 C88 0.3(5) . . . . ?
C85 C86 C91 C92 -92.8(5) . . . . ?
C85 C86 C91 C93 140.5(4) . . . . ?
C85 C90 C94 C95 113.1(4) . . . . ?
C85 C90 C94 C96 -124.4(4) . . . . ?
C86 C85 C90 C89 -0.9(5) . . . . ?
C86 C85 C90 C94 -179.6(3) . . . . ?
C86 C87 C88 C89 -0.6(6) . . . . ?
C87 C86 C91 C92 85.4(5) . . . . ?
C87 C86 C91 C93 -41.3(5) . . . . ?
C87 C88 C89 C90 0.2(6) . . . . ?
C88 C89 C90 C85 0.6(6) . . . . ?
C88 C89 C90 C94 179.3(4) . . . . ?
C89 C90 C94 C95 -65.6(5) . . . . ?
C89 C90 C94 C96 56.9(5) . . . . ?
C90 C85 C86 C87 0.5(5) . . . . ?
C90 C85 C86 C91 178.7(3) . . . . ?
C91 C86 C87 C88 -178.0(3) . . . . ?
C97 N9 C82 N7 5.9(6) . . . . ?
C97 N9 C82 N8 -173.6(3) . . . . ?
C97 N9 C84 C83 173.3(3) . . . . ?
C97 C98 C99 C100 0.0(6) . . . . ?
C97 C98 C103 C104 109.8(4) . . . . ?
C97 C98 C103 C105 -126.5(4) . . . . ?
C97 C102 C106 C107 -79.9(4) . . . . ?
C97 C102 C106 C108 157.9(4) . . . . ?
C98 C97 C102 C101 1.7(5) . . . . ?
C98 C97 C102 C106 -179.1(3) . . . . ?
C98 C99 C100 C101 1.8(8) . . . . ?
C99 C98 C103 C104 -70.8(5) . . . . ?
C99 C98 C103 C105 52.9(5) . . . . ?
C99 C100 C101 C102 -1.8(7) . . . . ?
C100 C101 C102 C97 0.1(6) . . . . ?
C100 C101 C102 C106 -179.1(4) . . . . ?
C101 C102 C106 C107 99.2(4) . . . . ?
C101 C102 C106 C108 -22.9(5) . . . . ?
C102 C97 C98 C99 -1.7(6) . . . . ?
C102 C97 C98 C103 177.7(3) . . . . ?
C103 C98 C99 C100 -179.5(4) . . . . ?
