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#$Date: 2021-10-06 18:41:08 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269724 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708097.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_7708097
loop_
_publ_author_name
'Li, Hao'
'He, Yuhao'
'Liu, Chunmeng'
'Tan, Gengwen'
_publ_section_title
;
 A bis(imino)carbazolate pincer ligand stabilized mononuclear gallium(I)
 compound: synthesis, characterization, and reactivity.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12674
_journal_page_last               12680
_journal_paper_doi               10.1039/d1dt02209a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C92 H116 Ga2 N6 Se2'
_chemical_formula_weight         1603.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.4080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.899(2)
_cell_length_b                   15.2306(8)
_cell_length_c                   33.5912(17)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.28
_cell_volume                     19796.0(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.1128
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            363906
_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         27.486
_diffrn_reflns_theta_min         1.954
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.805
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         22673
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0655P)²+44.7116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16811
_reflns_number_total             22673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02209a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7708091--7708097.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708097
_shelx_shelxl_version_number     2014/7
_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   0.725
_shelx_estimated_absorpt_t_max   0.778
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44310(7) 0.67315(19) 0.52792(10) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.45971(7) 0.59693(18) 0.55466(10) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.49264(7) 0.57729(18) 0.56478(10) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.5042 0.5261 0.5830 0.030 Uiso 1 1 calc R U . . .
C4 C 0.50881(7) 0.62997(19) 0.54918(11) 0.0255(6) Uani 1 1 d . . . . .
C5 C 0.49228(7) 0.70807(19) 0.52518(11) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.5034 0.7467 0.5158 0.033 Uiso 1 1 calc R U . . .
C6 C 0.46007(7) 0.73036(18) 0.51477(11) 0.0268(6) Uani 1 1 d . . . . .
C7 C 0.43825(7) 0.80681(19) 0.49452(11) 0.0278(6) Uani 1 1 d . . . . .
C8 C 0.44321(7) 0.8881(2) 0.48068(12) 0.0319(7) Uani 1 1 d . . . . .
H8 H 0.4629 0.8976 0.4797 0.038 Uiso 1 1 calc R U . . .
C9 C 0.41956(8) 0.95629(19) 0.46810(12) 0.0322(7) Uani 1 1 d . . . . .
C10 C 0.39164(7) 0.93956(19) 0.47133(11) 0.0309(7) Uani 1 1 d . . . . .
H10 H 0.3755 0.9855 0.4630 0.037 Uiso 1 1 calc R U . . .
C11 C 0.38607(7) 0.85940(19) 0.48603(11) 0.0273(6) Uani 1 1 d . . . . .
C12 C 0.40935(7) 0.79075(18) 0.49665(11) 0.0261(6) Uani 1 1 d . . . . .
C13 C 0.54446(7) 0.60755(19) 0.56041(11) 0.0282(6) Uani 1 1 d . . . . .
C14 C 0.55317(8) 0.5097(2) 0.57217(13) 0.0378(8) Uani 1 1 d . . . . .
H14A H 0.5557 0.4959 0.6025 0.057 Uiso 1 1 calc R U . . .
H14B H 0.5749 0.4967 0.5754 0.057 Uiso 1 1 calc R U . . .
H14C H 0.5345 0.4741 0.5461 0.057 Uiso 1 1 calc R U . . .
C15 C 0.57178(8) 0.6628(2) 0.60383(13) 0.0409(8) Uani 1 1 d . . . . .
H15A H 0.5660 0.7252 0.5968 0.061 Uiso 1 1 calc R U . . .
H15B H 0.5946 0.6521 0.6100 0.061 Uiso 1 1 calc R U . . .
H15C H 0.5722 0.6463 0.6324 0.061 Uiso 1 1 calc R U . . .
C16 C 0.54592(8) 0.6292(2) 0.51678(12) 0.0347(7) Uani 1 1 d . . . . .
H16A H 0.5276 0.5971 0.4884 0.052 Uiso 1 1 calc R U . . .
H16B H 0.5685 0.6117 0.5238 0.052 Uiso 1 1 calc R U . . .
H16C H 0.5426 0.6924 0.5104 0.052 Uiso 1 1 calc R U . . .
C17 C 0.42678(7) 1.04807(19) 0.45653(11) 0.0410(8) Uani 1 1 d D U . . .
C18 C 0.45312(19) 1.0918(9) 0.5044(3) 0.073(3) Uani 0.5 1 d D U P A 2
H18A H 0.4741 1.0557 0.5221 0.110 Uiso 0.5 1 calc R U P A 2
H18B H 0.4589 1.1500 0.4985 0.110 Uiso 0.5 1 calc R U P A 2
H18C H 0.4434 1.0978 0.5235 0.110 Uiso 0.5 1 calc R U P A 2
C19 C 0.4421(2) 1.0446(9) 0.4267(3) 0.068(2) Uani 0.5 1 d D U P A 2
H19A H 0.4630 1.0084 0.4434 0.103 Uiso 0.5 1 calc R U P A 2
H19B H 0.4252 1.0191 0.3950 0.103 Uiso 0.5 1 calc R U P A 2
H19C H 0.4480 1.1042 0.4226 0.103 Uiso 0.5 1 calc R U P A 2
C20 C 0.39447(19) 1.1047(7) 0.4295(3) 0.063(3) Uani 0.5 1 d D U P A 2
H20A H 0.3773 1.0771 0.3986 0.094 Uiso 0.5 1 calc R U P A 2
H20B H 0.3849 1.1107 0.4488 0.094 Uiso 0.5 1 calc R U P A 2
H20C H 0.4004 1.1629 0.4238 0.094 Uiso 0.5 1 calc R U P A 2
C18A C 0.46189(16) 1.0784(7) 0.4989(3) 0.070(3) Uani 0.5 1 d D U P A 1
H18D H 0.4795 1.0354 0.5052 0.106 Uiso 0.5 1 calc R U P A 1
H18E H 0.4674 1.1355 0.4914 0.106 Uiso 0.5 1 calc R U P A 1
H18F H 0.4614 1.0840 0.5276 0.106 Uiso 0.5 1 calc R U P A 1
C19A C 0.4278(2) 1.0426(9) 0.4121(3) 0.068(2) Uani 0.5 1 d D U P A 1
H19D H 0.4452 0.9993 0.4177 0.102 Uiso 0.5 1 calc R U P A 1
H19E H 0.4051 1.0246 0.3842 0.102 Uiso 0.5 1 calc R U P A 1
H19F H 0.4338 1.1002 0.4059 0.102 Uiso 0.5 1 calc R U P A 1
C20A C 0.3998(2) 1.1152(7) 0.4473(4) 0.068(3) Uani 0.5 1 d D U P A 1
H20D H 0.3770 1.0961 0.4199 0.102 Uiso 0.5 1 calc R U P A 1
H20E H 0.3994 1.1207 0.4761 0.102 Uiso 0.5 1 calc R U P A 1
H20F H 0.4055 1.1721 0.4399 0.102 Uiso 0.5 1 calc R U P A 1
C21 C 0.44636(7) 0.54689(19) 0.57672(10) 0.0263(6) Uani 1 1 d . . . . .
H21 H 0.4615 0.5068 0.6015 0.032 Uiso 1 1 calc R U . . .
C22 C 0.36150(7) 0.8543(2) 0.49991(11) 0.0287(6) Uani 1 1 d . . . . .
H22 H 0.3605 0.8020 0.5145 0.034 Uiso 1 1 calc R U . . .
C23 C 0.40591(7) 0.5006(2) 0.59261(10) 0.0281(6) Uani 1 1 d . . . . .
C24 C 0.39554(8) 0.5464(2) 0.61841(12) 0.0390(8) Uani 1 1 d . . . . .
C25 C 0.38888(10) 0.4965(3) 0.64738(14) 0.0543(11) Uani 1 1 d . . . . .
H25 H 0.3821 0.5252 0.6659 0.065 Uiso 1 1 calc R U . . .
C26 C 0.39197(11) 0.4064(3) 0.64933(15) 0.0596(12) Uani 1 1 d . . . . .
H26 H 0.3879 0.3738 0.6697 0.072 Uiso 1 1 calc R U . . .
C27 C 0.40098(9) 0.3631(3) 0.62192(14) 0.0471(9) Uani 1 1 d . . . . .
H27 H 0.4022 0.3008 0.6228 0.057 Uiso 1 1 calc R U . . .
C28 C 0.40840(8) 0.4092(2) 0.59284(11) 0.0324(7) Uani 1 1 d . . . . .
C29 C 0.39342(9) 0.6458(3) 0.61854(13) 0.0469(9) Uani 1 1 d . . . . .
H29 H 0.3949 0.6687 0.5919 0.056 Uiso 1 1 calc R U . . .
C30 C 0.35898(11) 0.6772(3) 0.60934(15) 0.0578(11) Uani 1 1 d . . . . .
H30A H 0.3397 0.6509 0.5794 0.087 Uiso 1 1 calc R U . . .
H30B H 0.3576 0.7413 0.6065 0.087 Uiso 1 1 calc R U . . .
H30C H 0.3577 0.6592 0.6363 0.087 Uiso 1 1 calc R U . . .
C31 C 0.42398(12) 0.6830(3) 0.66624(17) 0.0752(14) Uani 1 1 d . . . . .
H31A H 0.4244 0.6565 0.6932 0.113 Uiso 1 1 calc R U . . .
H31B H 0.4215 0.7468 0.6667 0.113 Uiso 1 1 calc R U . . .
H31C H 0.4456 0.6694 0.6693 0.113 Uiso 1 1 calc R U . . .
C32 C 0.41785(7) 0.3582(2) 0.56276(11) 0.0300(6) Uani 1 1 d . . . . .
H32 H 0.4212 0.4015 0.5433 0.036 Uiso 1 1 calc R U . . .
C33 C 0.45170(8) 0.3076(2) 0.59464(13) 0.0421(8) Uani 1 1 d . . . . .
H33A H 0.4702 0.3485 0.6165 0.063 Uiso 1 1 calc R U . . .
H33B H 0.4576 0.2782 0.5743 0.063 Uiso 1 1 calc R U . . .
H33C H 0.4489 0.2636 0.6135 0.063 Uiso 1 1 calc R U . . .
C34 C 0.38866(9) 0.2961(2) 0.52764(14) 0.0448(8) Uani 1 1 d . . . . .
H34A H 0.3855 0.2515 0.5458 0.067 Uiso 1 1 calc R U . . .
H34B H 0.3945 0.2674 0.5071 0.067 Uiso 1 1 calc R U . . .
H34C H 0.3672 0.3296 0.5075 0.067 Uiso 1 1 calc R U . . .
C35 C 0.32421(8) 0.9118(2) 0.51676(12) 0.0339(7) Uani 1 1 d . . . . .
C36 C 0.34199(10) 0.9382(2) 0.56509(13) 0.0449(8) Uani 1 1 d . . . . .
C37 C 0.32505(10) 0.9314(3) 0.58802(14) 0.0477(9) Uani 1 1 d . . . . .
H37 H 0.3366 0.9498 0.6207 0.057 Uiso 1 1 calc R U . . .
C38 C 0.29219(10) 0.8989(3) 0.56470(14) 0.0477(9) Uani 1 1 d . . . . .
H38 H 0.2815 0.8927 0.5815 0.057 Uiso 1 1 calc R U . . .
C39 C 0.27438(10) 0.8749(3) 0.51633(14) 0.0505(10) Uani 1 1 d . . . . .
H39 H 0.2515 0.8530 0.5003 0.061 Uiso 1 1 calc R U . . .
C40 C 0.28977(8) 0.8826(2) 0.49113(12) 0.0390(8) Uani 1 1 d . . . . .
C41 C 0.27018(9) 0.8662(3) 0.43715(13) 0.0557(11) Uani 1 1 d . . . . .
H41 H 0.2870 0.8414 0.4307 0.067 Uiso 1 1 calc R U . . .
C42 C 0.25789(14) 0.9538(4) 0.41135(16) 0.0860(17) Uani 1 1 d . . . . .
H42A H 0.2424 0.9815 0.4185 0.129 Uiso 1 1 calc R U . . .
H42B H 0.2455 0.9445 0.3765 0.129 Uiso 1 1 calc R U . . .
H42C H 0.2778 0.9921 0.4224 0.129 Uiso 1 1 calc R U . . .
C43 C 0.24110(11) 0.8005(4) 0.41878(16) 0.0810(17) Uani 1 1 d . . . . .
H43A H 0.2241 0.8232 0.4243 0.121 Uiso 1 1 calc R U . . .
H43B H 0.2504 0.7448 0.4360 0.121 Uiso 1 1 calc R U . . .
H43C H 0.2300 0.7910 0.3842 0.121 Uiso 1 1 calc R U . . .
C44 C 0.37833(12) 0.9766(3) 0.59164(15) 0.0727(12) Uani 1 1 d D U . . .
H44 H 0.3891 0.9354 0.5806 0.087 Uiso 1 1 calc R U . B 1
C45 C 0.4037(4) 0.9320(8) 0.6372(3) 0.091(3) Uani 0.5 1 d D U P C 2
H45A H 0.4062 0.8708 0.6306 0.136 Uiso 0.5 1 calc R U P C 2
H45B H 0.4261 0.9618 0.6526 0.136 Uiso 0.5 1 calc R U P C 2
H45C H 0.3959 0.9338 0.6587 0.136 Uiso 0.5 1 calc R U P C 2
C46 C 0.3736(3) 1.0706(5) 0.5995(4) 0.093(3) Uani 0.5 1 d D U P C 2
H46A H 0.3565 1.0980 0.5685 0.140 Uiso 0.5 1 calc R U P C 2
H46B H 0.3654 1.0737 0.6207 0.140 Uiso 0.5 1 calc R U P C 2
H46C H 0.3957 1.1016 0.6146 0.140 Uiso 0.5 1 calc R U P C 2
C45A C 0.4017(3) 0.9634(7) 0.6449(2) 0.067(2) Uani 0.5 1 d D U P C 1
H45D H 0.3968 0.9063 0.6533 0.101 Uiso 0.5 1 calc R U P C 1
H45E H 0.4258 0.9649 0.6550 0.101 Uiso 0.5 1 calc R U P C 1
H45F H 0.3978 1.0101 0.6613 0.101 Uiso 0.5 1 calc R U P C 1
C46A C 0.3834(2) 1.0603(5) 0.5748(3) 0.0666(19) Uani 0.5 1 d D U P C 1
H46D H 0.3672 1.0642 0.5397 0.100 Uiso 0.5 1 calc R U P C 1
H46E H 0.3791 1.1089 0.5899 0.100 Uiso 0.5 1 calc R U P C 1
H46F H 0.4071 1.0637 0.5836 0.100 Uiso 0.5 1 calc R U P C 1
C47 C 0.25023(6) 0.60866(18) 0.33774(10) 0.0213(5) Uani 1 1 d . . . . .
C48 C 0.23111(7) 0.54273(18) 0.34207(10) 0.0230(6) Uani 1 1 d . . . . .
C49 C 0.19507(7) 0.55479(19) 0.31710(10) 0.0259(6) Uani 1 1 d . . . . .
H49 H 0.1817 0.5093 0.3184 0.031 Uiso 1 1 calc R U . . .
C50 C 0.17810(7) 0.62997(19) 0.29071(10) 0.0259(6) Uani 1 1 d . . . . .
C51 C 0.19832(7) 0.69810(18) 0.29146(10) 0.0236(6) Uani 1 1 d . . . . .
H51 H 0.1877 0.7521 0.2760 0.028 Uiso 1 1 calc R U . . .
C52 C 0.23388(7) 0.68804(18) 0.31458(10) 0.0223(6) Uani 1 1 d . . . . .
C53 C 0.26052(7) 0.74265(18) 0.31847(10) 0.0235(6) Uani 1 1 d . . . . .
C54 C 0.26059(7) 0.82921(18) 0.30589(10) 0.0252(6) Uani 1 1 d . . . . .
H54 H 0.2405 0.8643 0.2931 0.030 Uiso 1 1 calc R U . . .
C55 C 0.29014(7) 0.86459(19) 0.31208(10) 0.0273(6) Uani 1 1 d . . . . .
C56 C 0.31781(7) 0.8078(2) 0.32685(10) 0.0283(6) Uani 1 1 d . . . . .
H56 H 0.3374 0.8305 0.3288 0.034 Uiso 1 1 calc R U . . .
C57 C 0.31853(7) 0.71966(19) 0.33901(10) 0.0258(6) Uani 1 1 d . . . . .
C58 C 0.29038(7) 0.68934(18) 0.33923(10) 0.0230(6) Uani 1 1 d . . . . .
C59 C 0.13859(7) 0.6413(2) 0.26169(11) 0.0296(6) Uani 1 1 d . . . . .
C60 C 0.12465(8) 0.6737(3) 0.21086(12) 0.0420(8) Uani 1 1 d . . . . .
H60A H 0.0994 0.6777 0.1923 0.063 Uiso 1 1 calc R U . . .
H60B H 0.1313 0.6325 0.1950 0.063 Uiso 1 1 calc R U . . .
H60C H 0.1343 0.7318 0.2126 0.063 Uiso 1 1 calc R U . . .
C61 C 0.13034(8) 0.7081(2) 0.28767(13) 0.0411(8) Uani 1 1 d . . . . .
H61A H 0.1404 0.6884 0.3209 0.062 Uiso 1 1 calc R U . . .
H61B H 0.1052 0.7134 0.2707 0.062 Uiso 1 1 calc R U . . .
H61C H 0.1401 0.7652 0.2881 0.062 Uiso 1 1 calc R U . . .
C62 C 0.12043(8) 0.5545(2) 0.25717(13) 0.0406(8) Uani 1 1 d . . . . .
H62A H 0.1280 0.5339 0.2894 0.061 Uiso 1 1 calc R U . . .
H62B H 0.1263 0.5106 0.2416 0.061 Uiso 1 1 calc R U . . .
H62C H 0.0954 0.5636 0.2376 0.061 Uiso 1 1 calc R U . . .
C63 C 0.29246(8) 0.96262(19) 0.30347(11) 0.0308(7) Uani 1 1 d . . . . .
C64 C 0.30186(15) 1.0114(3) 0.34877(16) 0.0754(16) Uani 1 1 d . . . . .
H64A H 0.3244 0.9909 0.3761 0.113 Uiso 1 1 calc R U . . .
H64B H 0.2843 1.0001 0.3553 0.113 Uiso 1 1 calc R U . . .
H64C H 0.3030 1.0745 0.3442 0.113 Uiso 1 1 calc R U . . .
C65 C 0.31923(15) 0.9794(3) 0.2927(2) 0.091(2) Uani 1 1 d . . . . .
H65A H 0.3141 0.9434 0.2652 0.136 Uiso 1 1 calc R U . . .
H65B H 0.3422 0.9642 0.3211 0.136 Uiso 1 1 calc R U . . .
H65C H 0.3188 1.0416 0.2850 0.136 Uiso 1 1 calc R U . . .
C66 C 0.25834(10) 0.9991(3) 0.26195(17) 0.0717(15) Uani 1 1 d . . . . .
H66A H 0.2612 1.0612 0.2573 0.107 Uiso 1 1 calc R U . . .
H66B H 0.2409 0.9934 0.2692 0.107 Uiso 1 1 calc R U . . .
H66C H 0.2508 0.9664 0.2324 0.107 Uiso 1 1 calc R U . . .
C67 C 0.24663(7) 0.46455(19) 0.36984(10) 0.0270(6) Uani 1 1 d . . . . .
H67 H 0.2317 0.4190 0.3668 0.032 Uiso 1 1 calc R U . . .
C68 C 0.34566(7) 0.6626(2) 0.34326(10) 0.0284(6) Uani 1 1 d . . . . .
H68 H 0.3517 0.6087 0.3604 0.034 Uiso 1 1 calc R U . . .
C69 C 0.29029(7) 0.36706(19) 0.42430(11) 0.0296(7) Uani 1 1 d . . . . .
C70 C 0.30085(8) 0.3016(2) 0.40612(12) 0.0364(7) Uani 1 1 d . . . . .
C71 C 0.30883(9) 0.2195(2) 0.42846(13) 0.0439(9) Uani 1 1 d . . . . .
H71 H 0.3155 0.1731 0.4165 0.053 Uiso 1 1 calc R U . . .
C72 C 0.30723(9) 0.2046(2) 0.46771(13) 0.0464(9) Uani 1 1 d . . . . .
H72 H 0.3126 0.1481 0.4823 0.056 Uiso 1 1 calc R U . . .
C73 C 0.29791(9) 0.2709(2) 0.48567(14) 0.0447(9) Uani 1 1 d . . . . .
H73 H 0.2976 0.2602 0.5133 0.054 Uiso 1 1 calc R U . . .
C74 C 0.28882(8) 0.3543(2) 0.46411(12) 0.0349(7) Uani 1 1 d . . . . .
C75 C 0.27725(8) 0.4241(2) 0.48461(13) 0.0405(8) Uani 1 1 d . . . . .
H75 H 0.2721 0.4791 0.4654 0.049 Uiso 1 1 calc R U . . .
C76 C 0.30579(10) 0.4444(3) 0.53730(14) 0.0506(10) Uani 1 1 d . . . . .
H76A H 0.3100 0.3926 0.5572 0.076 Uiso 1 1 calc R U . . .
H76B H 0.2986 0.4935 0.5486 0.076 Uiso 1 1 calc R U . . .
H76C H 0.3270 0.4602 0.5399 0.076 Uiso 1 1 calc R U . . .
C77 C 0.24401(10) 0.3952(3) 0.47997(17) 0.0587(11) Uani 1 1 d . . . . .
H77A H 0.2255 0.3863 0.4459 0.088 Uiso 1 1 calc R U . . .
H77B H 0.2370 0.4408 0.4935 0.088 Uiso 1 1 calc R U . . .
H77C H 0.2483 0.3402 0.4977 0.088 Uiso 1 1 calc R U . . .
C78 C 0.30149(10) 0.3156(2) 0.36200(13) 0.0474(9) Uani 1 1 d . . . . .
H78 H 0.3014 0.3803 0.3569 0.057 Uiso 1 1 calc R U . . .
C79 C 0.33419(13) 0.2774(3) 0.36872(17) 0.0633(12) Uani 1 1 d . . . . .
H79A H 0.3546 0.3024 0.3978 0.095 Uiso 1 1 calc R U . . .
H79B H 0.3346 0.2920 0.3406 0.095 Uiso 1 1 calc R U . . .
H79C H 0.3343 0.2135 0.3720 0.095 Uiso 1 1 calc R U . . .
C80 C 0.26872(14) 0.2770(3) 0.31712(15) 0.0796(16) Uani 1 1 d . . . . .
H80A H 0.2676 0.2138 0.3217 0.119 Uiso 1 1 calc R U . . .
H80B H 0.2693 0.2867 0.2888 0.119 Uiso 1 1 calc R U . . .
H80C H 0.2483 0.3058 0.3123 0.119 Uiso 1 1 calc R U . . .
C81 C 0.38473(7) 0.6364(2) 0.32033(11) 0.0295(6) Uani 1 1 d . . . . .
C82 C 0.37512(8) 0.5596(2) 0.29257(12) 0.0387(8) Uani 1 1 d . . . . .
C83 C 0.39935(10) 0.5207(3) 0.28682(14) 0.0518(10) Uani 1 1 d . . . . .
H83 H 0.3935 0.4675 0.2691 0.062 Uiso 1 1 calc R U . . .
C84 C 0.43164(10) 0.5569(3) 0.30604(15) 0.0517(10) Uani 1 1 d . . . . .
H84 H 0.4475 0.5297 0.3009 0.062 Uiso 1 1 calc R U . . .
C85 C 0.44051(8) 0.6330(2) 0.33276(13) 0.0414(8) Uani 1 1 d . . . . .
H85 H 0.4628 0.6575 0.3462 0.050 Uiso 1 1 calc R U . . .
C86 C 0.41782(7) 0.6747(2) 0.34059(11) 0.0307(7) Uani 1 1 d . . . . .
C87 C 0.42683(8) 0.7598(2) 0.36791(13) 0.0400(8) Uani 1 1 d . . . . .
H87 H 0.4167 0.7585 0.3873 0.048 Uiso 1 1 calc R U . . .
C88 C 0.41083(11) 0.8374(3) 0.33305(19) 0.0726(14) Uani 1 1 d . . . . .
H88A H 0.4210 0.8415 0.3144 0.109 Uiso 1 1 calc R U . . .
H88B H 0.4155 0.8918 0.3514 0.109 Uiso 1 1 calc R U . . .
H88C H 0.3858 0.8287 0.3111 0.109 Uiso 1 1 calc R U . . .
C89 C 0.46598(9) 0.7742(3) 0.40283(15) 0.0577(11) Uani 1 1 d . . . . .
H89A H 0.4763 0.7244 0.4251 0.087 Uiso 1 1 calc R U . . .
H89B H 0.4703 0.8283 0.4212 0.087 Uiso 1 1 calc R U . . .
H89C H 0.4763 0.7791 0.3845 0.087 Uiso 1 1 calc R U . . .
C90 C 0.33952(9) 0.5182(2) 0.26918(13) 0.0442(8) Uani 1 1 d . . . . .
H90 H 0.3234 0.5643 0.2668 0.053 Uiso 1 1 calc R U . . .
C91 C 0.34034(9) 0.4435(2) 0.30003(14) 0.0483(9) Uani 1 1 d . . . . .
H91A H 0.3552 0.3962 0.3018 0.073 Uiso 1 1 calc R U . . .
H91B H 0.3169 0.4209 0.2855 0.073 Uiso 1 1 calc R U . . .
H91C H 0.3495 0.4652 0.3326 0.073 Uiso 1 1 calc R U . . .
C92 C 0.32498(12) 0.4843(4) 0.21805(16) 0.0738(14) Uani 1 1 d . . . . .
H92A H 0.3267 0.5307 0.1992 0.111 Uiso 1 1 calc R U . . .
H92B H 0.3007 0.4677 0.2024 0.111 Uiso 1 1 calc R U . . .
H92C H 0.3383 0.4331 0.2199 0.111 Uiso 1 1 calc R U . . .
Ga1 Ga 0.37929(2) 0.61267(2) 0.50178(2) 0.02222(8) Uani 1 1 d . . . . .
Ga2 Ga 0.31394(2) 0.54832(2) 0.41469(2) 0.02129(8) Uani 1 1 d . . . . .
N1 N 0.41138(6) 0.70658(15) 0.51519(9) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.41481(6) 0.55271(15) 0.56505(8) 0.0244(5) Uani 1 1 d . . . . .
N3 N 0.34140(6) 0.91824(18) 0.49285(9) 0.0328(6) Uani 1 1 d . . . . .
N4 N 0.28456(5) 0.60710(15) 0.35328(8) 0.0224(5) Uani 1 1 d . . . . .
N5 N 0.27971(6) 0.45135(15) 0.39893(9) 0.0256(5) Uani 1 1 d . . . . .
N6 N 0.36070(6) 0.68733(17) 0.32338(9) 0.0312(6) Uani 1 1 d . . . . .
Se1 Se 0.32294(2) 0.63795(2) 0.47921(2) 0.02704(8) Uani 1 1 d . . . . .
Se2 Se 0.37016(2) 0.50572(2) 0.44310(2) 0.02491(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.0929 2.2259 '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
N1 C1 C2 127.6(3) . . ?
N1 C1 C6 111.9(2) . . ?
C2 C1 C6 120.3(2) . . ?
C1 C2 C3 117.7(2) . . ?
C1 C2 C21 121.6(2) . . ?
C3 C2 C21 120.1(3) . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C13 122.0(3) . . ?
C5 C4 C13 120.3(2) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 134.3(3) . . ?
C1 C6 C7 105.7(2) . . ?
C8 C7 C12 121.1(3) . . ?
C8 C7 C6 132.1(3) . . ?
C12 C7 C6 106.3(2) . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C17 122.3(3) . . ?
C8 C9 C17 120.0(3) . . ?
C11 C10 C9 123.9(3) . . ?
C11 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C10 C11 C12 117.8(3) . . ?
C10 C11 C22 119.7(3) . . ?
C12 C11 C22 121.1(3) . . ?
C11 C12 N1 129.8(3) . . ?
C11 C12 C7 119.1(3) . . ?
N1 C12 C7 110.7(2) . . ?
C4 C13 C14 112.0(2) . . ?
C4 C13 C15 108.7(2) . . ?
C14 C13 C15 109.2(3) . . ?
C4 C13 C16 110.3(2) . . ?
C14 C13 C16 107.7(3) . . ?
C15 C13 C16 108.9(3) . . ?
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 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20A C17 C18A 108.9(3) . . ?
C20 C17 C18 108.8(3) . . ?
C20A C17 C19A 108.8(3) . . ?
C18A C17 C19A 108.5(3) . . ?
C20 C17 C19 107.9(3) . . ?
C18 C17 C19 107.9(3) . . ?
C20A C17 C9 112.7(6) . . ?
C18A C17 C9 108.5(5) . . ?
C20 C17 C9 112.3(5) . . ?
C18 C17 C9 107.1(6) . . ?
C19A C17 C9 109.3(6) . . ?
C19 C17 C9 112.7(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N2 C21 C2 124.3(3) . . ?
N2 C21 H21 117.9 . . ?
C2 C21 H21 117.9 . . ?
N3 C22 C11 121.8(3) . . ?
N3 C22 H22 119.1 . . ?
C11 C22 H22 119.1 . . ?
C28 C23 C24 123.5(3) . . ?
C28 C23 N2 119.8(3) . . ?
C24 C23 N2 116.7(3) . . ?
C23 C24 C25 116.8(3) . . ?
C23 C24 C29 123.1(3) . . ?
C25 C24 C29 119.9(3) . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 116.8(3) . . ?
C23 C28 C32 124.0(3) . . ?
C27 C28 C32 119.2(3) . . ?
C24 C29 C31 110.4(3) . . ?
C24 C29 C30 111.8(3) . . ?
C31 C29 C30 110.5(3) . . ?
C24 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
C30 C29 H29 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C34 111.0(3) . . ?
C28 C32 C33 111.6(3) . . ?
C34 C32 C33 110.6(3) . . ?
C28 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 121.8(3) . . ?
C36 C35 N3 118.5(3) . . ?
C40 C35 N3 119.7(3) . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 C44 120.3(4) . . ?
C35 C36 C44 121.7(3) . . ?
C38 C37 C36 121.5(3) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 117.7(3) . . ?
C39 C40 C41 122.6(3) . . ?
C35 C40 C41 119.6(3) . . ?
C43 C41 C42 112.6(4) . . ?
C43 C41 C40 113.1(3) . . ?
C42 C41 C40 108.4(4) . . ?
C43 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
C40 C41 H41 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46A C44 C45A 114.2(7) . . ?
C45 C44 C46 111.8(8) . . ?
C46A C44 C36 118.5(5) . . ?
C45 C44 C36 114.4(7) . . ?
C45A C44 C36 118.1(6) . . ?
C46 C44 C36 103.9(5) . . ?
C46A C44 H44 100.2 . . ?
C45A C44 H44 100.2 . . ?
C36 C44 H44 100.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45A H45D 109.5 . . ?
C44 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44 C46A H46D 109.5 . . ?
C44 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
N4 C47 C52 112.2(2) . . ?
N4 C47 C48 128.5(2) . . ?
C52 C47 C48 119.4(2) . . ?
C47 C48 C49 117.7(2) . . ?
C47 C48 C67 122.8(2) . . ?
C49 C48 C67 119.5(2) . . ?
C50 C49 C48 123.2(3) . . ?
C50 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
C49 C50 C51 117.5(2) . . ?
C49 C50 C59 123.1(3) . . ?
C51 C50 C59 119.3(3) . . ?
C52 C51 C50 121.0(3) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C47 120.6(2) . . ?
C51 C52 C53 133.5(3) . . ?
C47 C52 C53 105.8(2) . . ?
C54 C53 C58 121.6(2) . . ?
C54 C53 C52 132.2(3) . . ?
C58 C53 C52 106.2(2) . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 117.5(3) . . ?
C54 C55 C63 121.3(3) . . ?
C56 C55 C63 121.2(3) . . ?
C55 C56 C57 124.3(3) . . ?
C55 C56 H56 117.9 . . ?
C57 C56 H56 117.9 . . ?
C56 C57 C58 116.7(3) . . ?
C56 C57 C68 118.0(2) . . ?
C58 C57 C68 124.5(3) . . ?
C57 C58 C53 118.7(3) . . ?
C57 C58 N4 130.6(3) . . ?
C53 C58 N4 110.4(2) . . ?
C60 C59 C61 109.8(3) . . ?
C60 C59 C62 107.8(3) . . ?
C61 C59 C62 109.0(3) . . ?
C60 C59 C50 110.3(2) . . ?
C61 C59 C50 108.4(2) . . ?
C62 C59 C50 111.6(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C66 107.8(4) . . ?
C65 C63 C64 110.3(4) . . ?
C66 C63 C64 107.5(4) . . ?
C65 C63 C55 111.5(3) . . ?
C66 C63 C55 112.3(3) . . ?
C64 C63 C55 107.3(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N5 C67 C48 124.7(3) . . ?
N5 C67 H67 117.6 . . ?
C48 C67 H67 117.6 . . ?
N6 C68 C57 118.5(3) . . ?
N6 C68 H68 120.8 . . ?
C57 C68 H68 120.8 . . ?
C74 C69 C70 122.9(3) . . ?
C74 C69 N5 119.8(3) . . ?
C70 C69 N5 117.3(3) . . ?
C71 C70 C69 117.2(3) . . ?
C71 C70 C78 120.3(3) . . ?
C69 C70 C78 122.3(3) . . ?
C72 C71 C70 121.2(4) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C73 C72 C71 120.1(3) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 121.3(3) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C69 C74 C73 117.2(3) . . ?
C69 C74 C75 124.1(3) . . ?
C73 C74 C75 118.7(3) . . ?
C74 C75 C76 111.2(3) . . ?
C74 C75 C77 110.7(3) . . ?
C76 C75 C77 110.4(3) . . ?
C74 C75 H75 108.1 . . ?
C76 C75 H75 108.1 . . ?
C77 C75 H75 108.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C70 C78 C79 112.0(3) . . ?
C70 C78 C80 110.1(4) . . ?
C79 C78 C80 111.3(3) . . ?
C70 C78 H78 107.8 . . ?
C79 C78 H78 107.8 . . ?
C80 C78 H78 107.8 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N6 122.3(3) . . ?
C82 C81 C86 121.0(3) . . ?
N6 C81 C86 116.0(3) . . ?
C83 C82 C81 117.9(3) . . ?
C83 C82 C90 119.8(3) . . ?
C81 C82 C90 122.3(3) . . ?
C84 C83 C82 122.1(4) . . ?
C84 C83 H83 118.9 . . ?
C82 C83 H83 118.9 . . ?
C85 C84 C83 119.2(3) . . ?
C85 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C84 C85 C86 121.9(3) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 H85 119.1 . . ?
C85 C86 C81 117.9(3) . . ?
C85 C86 C87 122.0(3) . . ?
C81 C86 C87 120.0(3) . . ?
C86 C87 C88 110.6(3) . . ?
C86 C87 C89 113.0(3) . . ?
C88 C87 C89 109.4(3) . . ?
C86 C87 H87 107.9 . . ?
C88 C87 H87 107.9 . . ?
C89 C87 H87 107.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C82 C90 C91 111.0(3) . . ?
C82 C90 C92 112.4(3) . . ?
C91 C90 C92 109.5(3) . . ?
C82 C90 H90 107.9 . . ?
C91 C90 H90 107.9 . . ?
C92 C90 H90 107.9 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N1 Ga1 N2 91.06(10) . . ?
N1 Ga1 Se1 122.86(7) . . ?
N2 Ga1 Se1 121.53(7) . . ?
N1 Ga1 Se2 116.54(7) . . ?
N2 Ga1 Se2 102.37(7) . . ?
Se1 Ga1 Se2 101.617(14) . . ?
N1 Ga1 Ga2 135.12(7) . . ?
N2 Ga1 Ga2 131.57(7) . . ?
Se1 Ga1 Ga2 51.971(11) . . ?
Se2 Ga1 Ga2 50.217(10) . . ?
N4 Ga2 N5 94.43(9) . . ?
N4 Ga2 Se2 121.62(7) . . ?
N5 Ga2 Se2 116.82(7) . . ?
N4 Ga2 Se1 110.93(7) . . ?
N5 Ga2 Se1 111.27(7) . . ?
Se2 Ga2 Se1 102.022(14) . . ?
N4 Ga2 Ga1 128.00(7) . . ?
N5 Ga2 Ga1 136.58(7) . . ?
Se2 Ga2 Ga1 52.303(11) . . ?
Se1 Ga2 Ga1 50.294(10) . . ?
C1 N1 C12 105.2(2) . . ?
C1 N1 Ga1 110.90(18) . . ?
C12 N1 Ga1 136.23(18) . . ?
C21 N2 C23 117.3(2) . . ?
C21 N2 Ga1 117.81(19) . . ?
C23 N2 Ga1 123.57(17) . . ?
C22 N3 C35 115.7(3) . . ?
C47 N4 C58 105.1(2) . . ?
C47 N4 Ga2 112.70(17) . . ?
C58 N4 Ga2 127.48(18) . . ?
C67 N5 C69 116.2(2) . . ?
C67 N5 Ga2 121.2(2) . . ?
C69 N5 Ga2 122.08(17) . . ?
C68 N6 C81 125.1(3) . . ?
Ga1 Se1 Ga2 77.734(13) . . ?
Ga2 Se2 Ga1 77.480(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
C1 N1 1.392(3) . ?
C1 C2 1.404(4) . ?
C1 C6 1.409(4) . ?
C2 C3 1.413(4) . ?
C2 C21 1.431(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(4) . ?
C4 C13 1.530(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.442(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.418(4) . ?
C8 C9 1.399(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(4) . ?
C9 C17 1.539(4) . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(4) . ?
C11 C22 1.469(4) . ?
C12 N1 1.405(4) . ?
C13 C14 1.537(4) . ?
C13 C15 1.538(4) . ?
C13 C16 1.541(4) . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20A 1.516(4) . ?
C17 C18A 1.517(4) . ?
C17 C20 1.520(4) . ?
C17 C18 1.520(4) . ?
C17 C19A 1.522(4) . ?
C17 C19 1.528(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 N2 1.302(4) . ?
C21 H21 0.9500 . ?
C22 N3 1.281(4) . ?
C22 H22 0.9500 . ?
C23 C28 1.396(5) . ?
C23 C24 1.397(4) . ?
C23 N2 1.449(4) . ?
C24 C25 1.402(5) . ?
C24 C29 1.517(5) . ?
C25 C26 1.377(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(4) . ?
C27 H27 0.9500 . ?
C28 C32 1.525(4) . ?
C29 C31 1.532(5) . ?
C29 C30 1.539(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.528(4) . ?
C32 C33 1.529(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.401(5) . ?
C35 C40 1.406(5) . ?
C35 N3 1.427(4) . ?
C36 C37 1.388(5) . ?
C36 C44 1.524(6) . ?
C37 C38 1.367(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.521(5) . ?
C41 C43 1.513(6) . ?
C41 C42 1.516(7) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46A 1.467(5) . ?
C44 C45 1.470(6) . ?
C44 C45A 1.491(5) . ?
C44 C46 1.496(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47 N4 1.384(3) . ?
C47 C52 1.407(4) . ?
C47 C48 1.407(4) . ?
C48 C49 1.411(4) . ?
C48 C67 1.432(4) . ?
C49 C50 1.390(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(4) . ?
C50 C59 1.540(4) . ?
C51 C52 1.395(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.444(4) . ?
C53 C54 1.385(4) . ?
C53 C58 1.415(4) . ?
C54 C55 1.389(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(4) . ?
C55 C63 1.536(4) . ?
C56 C57 1.397(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.403(4) . ?
C57 C68 1.480(4) . ?
C58 N4 1.418(3) . ?
C59 C60 1.525(5) . ?
C59 C61 1.525(4) . ?
C59 C62 1.533(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.511(5) . ?
C63 C66 1.514(5) . ?
C63 C64 1.517(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
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 N5 1.300(4) . ?
C67 H67 0.9500 . ?
C68 N6 1.272(4) . ?
C68 H68 0.9500 . ?
C69 C74 1.391(5) . ?
C69 C70 1.398(5) . ?
C69 N5 1.464(4) . ?
C70 C71 1.396(4) . ?
C70 C78 1.514(5) . ?
C71 C72 1.381(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.369(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.405(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.524(5) . ?
C75 C76 1.531(5) . ?
C75 C77 1.541(4) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.533(6) . ?
C78 C80 1.537(6) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.402(5) . ?
C81 N6 1.419(4) . ?
C81 C86 1.421(4) . ?
C82 C83 1.388(5) . ?
C82 C90 1.523(4) . ?
C83 C84 1.382(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.378(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.386(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.504(5) . ?
C87 C88 1.529(5) . ?
C87 C89 1.536(5) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.525(5) . ?
C90 C92 1.535(6) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Ga1 N1 1.936(2) . ?
Ga1 N2 2.031(2) . ?
Ga1 Se1 2.3329(4) . ?
Ga1 Se2 2.4017(4) . ?
Ga1 Ga2 2.9631(4) . ?
Ga2 N4 1.935(2) . ?
Ga2 N5 2.019(2) . ?
Ga2 Se2 2.3326(4) . ?
Ga2 Se1 2.3886(4) . ?
