#------------------------------------------------------------------------------
#$Date: 2021-10-06 15:45:42 +0200 (Wed 06 de Oct de 2021) $
#$Revision: 269612 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/88/7128804.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_7128804
loop_
_publ_author_name
'Yu, Qian'
'Zhang, Li'
'He, Yuhao'
'Pan, Jinjing'
'Li, Hao'
'Bian, Guo-Qing'
'Chen, Xiaodan'
'Tan, Gengwen'
_publ_section_title
;
 A stable tetrazagallole and its radical anion dimer.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9268
_journal_page_last               9271
_journal_paper_doi               10.1039/d1cc03448k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C92 H98 Ga K N5 O6'
_chemical_formula_weight         1478.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.097(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3847(5)
_cell_length_b                   17.2277(5)
_cell_length_c                   33.7309(11)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      45.52
_cell_measurement_theta_min      2.28
_cell_volume                     10076.5(5)
_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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            120448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.998
_diffrn_reflns_theta_max         52.998
_diffrn_reflns_theta_min         2.285
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_description       plate
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         17796
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1047P)²+7.8683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9387
_reflns_number_total             17796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03448k2.cif
_cod_data_source_block           radical
_cod_depositor_comments
'Adding full bibliography for 7128801--7128805.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128804
_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   0.893
_shelx_estimated_absorpt_t_max   0.931
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.46512(3) 0.52294(3) 0.37779(2) 0.04972(19) Uani 1 1 d . . . . .
K1 K 0.40772(7) 0.84147(7) 0.37424(3) 0.0647(3) Uani 1 1 d . . . . .
N1 N 0.4749(2) 0.4389(2) 0.34022(11) 0.0467(9) Uani 1 1 d . . . . .
N2 N 0.5130(2) 0.6175(2) 0.36395(11) 0.0519(10) Uani 1 1 d . . . . .
N3 N 0.4664(2) 0.6823(2) 0.36673(11) 0.0519(10) Uani 1 1 d . . . . .
N4 N 0.3965(2) 0.6680(2) 0.37467(11) 0.0502(9) Uani 1 1 d . . . . .
N5 N 0.3790(2) 0.5905(2) 0.37918(11) 0.0496(9) Uani 1 1 d . . . . .
O1 O 0.2560(2) 0.9241(2) 0.37095(12) 0.0820(11) Uani 1 1 d . . . . .
O2 O 0.2994(2) 0.8219(2) 0.43207(11) 0.0811(11) Uani 1 1 d . . . . .
O3 O 0.4568(3) 0.8113(3) 0.45570(12) 0.0916(13) Uani 1 1 d . . . . .
O4 O 0.5638(2) 0.8563(2) 0.40234(14) 0.0924(12) Uani 1 1 d . U . . .
O5 O 0.5188(2) 0.9641(2) 0.34475(14) 0.0912(13) Uani 1 1 d . . . . .
O6 O 0.3636(3) 0.9734(2) 0.32011(11) 0.0782(11) Uani 1 1 d . . . . .
C1 C 0.5231(2) 0.3776(3) 0.35406(13) 0.0455(11) Uani 1 1 d . . . . .
C2 C 0.5194(2) 0.3336(3) 0.38913(13) 0.0461(11) Uani 1 1 d . . . . .
C3 C 0.5732(3) 0.2752(3) 0.39525(14) 0.0544(12) Uani 1 1 d . . . . .
H3A H 0.5725 0.2462 0.4192 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6291(3) 0.2554(3) 0.36879(14) 0.0518(12) Uani 1 1 d . . . . .
C5 C 0.6297(3) 0.2978(3) 0.33374(14) 0.0500(11) Uani 1 1 d . . . . .
H5A H 0.6659 0.2857 0.3149 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5770(2) 0.3585(3) 0.32628(13) 0.0459(11) Uani 1 1 d . . . . .
C7 C 0.5613(2) 0.4092(3) 0.29268(14) 0.0456(11) Uani 1 1 d . . . . .
C8 C 0.5944(3) 0.4184(3) 0.25647(14) 0.0521(12) Uani 1 1 d . . . . .
H8A H 0.6387 0.3890 0.2510 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5629(3) 0.4703(3) 0.22842(14) 0.0524(12) Uani 1 1 d . . . . .
C10 C 0.4955(3) 0.5108(3) 0.23706(14) 0.0523(12) Uani 1 1 d . . . . .
H10A H 0.4718 0.5438 0.2172 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4621(3) 0.5049(3) 0.27321(14) 0.0479(11) Uani 1 1 d . . . . .
C12 C 0.4973(2) 0.4548(3) 0.30176(14) 0.0471(11) Uani 1 1 d . . . . .
C13 C 0.6851(3) 0.1873(3) 0.37730(12) 0.0668(12) Uani 1 1 d D U . . .
C14 C 0.6620(7) 0.1188(5) 0.3505(3) 0.070(3) Uani 0.5 1 d D U P A 2
H14A H 0.6581 0.1359 0.3227 0.106 Uiso 0.5 1 calc R U P A 2
H14B H 0.7010 0.0779 0.3540 0.106 Uiso 0.5 1 calc R U P A 2
H14C H 0.6120 0.0986 0.3574 0.106 Uiso 0.5 1 calc R U P A 2
C15 C 0.7653(4) 0.2148(7) 0.3672(3) 0.072(3) Uani 0.5 1 d D U P A 2
H15A H 0.7813 0.2589 0.3842 0.109 Uiso 0.5 1 calc R U P A 2
H15B H 0.8024 0.1723 0.3717 0.109 Uiso 0.5 1 calc R U P A 2
H15C H 0.7635 0.2307 0.3393 0.109 Uiso 0.5 1 calc R U P A 2
C16 C 0.6909(7) 0.1598(7) 0.4204(2) 0.085(3) Uani 0.5 1 d D U P A 2
H16A H 0.7057 0.2034 0.4379 0.128 Uiso 0.5 1 calc R U P A 2
H16B H 0.6408 0.1395 0.4272 0.128 Uiso 0.5 1 calc R U P A 2
H16C H 0.7298 0.1187 0.4238 0.128 Uiso 0.5 1 calc R U P A 2
C14A C 0.6835(7) 0.1370(6) 0.3398(3) 0.070(3) Uani 0.5 1 d D U P A 1
H14D H 0.6307 0.1193 0.3329 0.105 Uiso 0.5 1 calc R U P A 1
H14E H 0.7017 0.1675 0.3178 0.105 Uiso 0.5 1 calc R U P A 1
H14F H 0.7172 0.0918 0.3447 0.105 Uiso 0.5 1 calc R U P A 1
C15A C 0.7680(4) 0.2137(8) 0.3873(3) 0.081(3) Uani 0.5 1 d D U P A 1
H15D H 0.7846 0.2468 0.3659 0.122 Uiso 0.5 1 calc R U P A 1
H15E H 0.7709 0.2431 0.4122 0.122 Uiso 0.5 1 calc R U P A 1
H15F H 0.8018 0.1682 0.3902 0.122 Uiso 0.5 1 calc R U P A 1
C16A C 0.6609(7) 0.1358(7) 0.4113(2) 0.089(3) Uani 0.5 1 d D U P A 1
H16D H 0.6077 0.1182 0.4054 0.133 Uiso 0.5 1 calc R U P A 1
H16E H 0.6952 0.0907 0.4141 0.133 Uiso 0.5 1 calc R U P A 1
H16F H 0.6643 0.1655 0.4361 0.133 Uiso 0.5 1 calc R U P A 1
C17 C 0.5950(3) 0.4831(3) 0.18769(16) 0.0622(13) Uani 1 1 d . . . . .
C18 C 0.6743(3) 0.4452(4) 0.18566(17) 0.0787(17) Uani 1 1 d . . . . .
H18A H 0.6701 0.3893 0.1905 0.118 Uiso 1 1 calc R U . . .
H18B H 0.6929 0.4538 0.1593 0.118 Uiso 1 1 calc R U . . .
H18C H 0.7106 0.4682 0.2059 0.118 Uiso 1 1 calc R U . . .
C19 C 0.6041(4) 0.5694(3) 0.18000(19) 0.0854(18) Uani 1 1 d . . . . .
H19A H 0.6397 0.5919 0.2007 0.128 Uiso 1 1 calc R U . . .
H19B H 0.6246 0.5771 0.1540 0.128 Uiso 1 1 calc R U . . .
H19C H 0.5537 0.5949 0.1804 0.128 Uiso 1 1 calc R U . . .
C20 C 0.5395(3) 0.4477(4) 0.15549(16) 0.0823(17) Uani 1 1 d . . . . .
H20A H 0.5338 0.3920 0.1605 0.123 Uiso 1 1 calc R U . . .
H20B H 0.4891 0.4731 0.1558 0.123 Uiso 1 1 calc R U . . .
H20C H 0.5599 0.4552 0.1294 0.123 Uiso 1 1 calc R U . . .
C21 C 0.4590(3) 0.3431(3) 0.41766(13) 0.0491(11) Uani 1 1 d . . . . .
C22 C 0.4073(3) 0.2805(3) 0.42310(13) 0.0575(10) Uani 1 1 d . U . . .
C23 C 0.4089(3) 0.2102(3) 0.40134(15) 0.0653(11) Uani 1 1 d . U . . .
H23A H 0.4443 0.2054 0.3813 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3613(3) 0.1490(4) 0.40825(16) 0.0762(13) Uani 1 1 d . U . . .
H24A H 0.3645 0.1023 0.3935 0.091 Uiso 1 1 calc R U . . .
C25 C 0.3074(3) 0.1559(4) 0.43758(16) 0.0790(13) Uani 1 1 d . U . . .
H25A H 0.2740 0.1140 0.4427 0.095 Uiso 1 1 calc R U . . .
C26 C 0.3043(3) 0.2231(4) 0.45822(16) 0.0722(12) Uani 1 1 d . U . . .
H26A H 0.2683 0.2269 0.4780 0.087 Uiso 1 1 calc R U . . .
C27 C 0.3516(3) 0.2879(3) 0.45185(14) 0.0620(11) Uani 1 1 d . U . . .
C28 C 0.3479(3) 0.3586(3) 0.47383(15) 0.0643(14) Uani 1 1 d . . . . .
C29 C 0.3988(4) 0.4180(3) 0.46750(17) 0.0746(12) Uani 1 1 d . U . . .
C30 C 0.3933(4) 0.4937(4) 0.4876(2) 0.1011(15) Uani 1 1 d . U . . .
H30A H 0.3538 0.5002 0.5054 0.121 Uiso 1 1 calc R U . . .
C31 C 0.4406(3) 0.5539(4) 0.48230(16) 0.0734(13) Uani 1 1 d . U . . .
H31A H 0.4322 0.6017 0.4954 0.088 Uiso 1 1 calc R U . . .
C32 C 0.5005(4) 0.5478(4) 0.45856(17) 0.0831(13) Uani 1 1 d . U . . .
H32A H 0.5404 0.5856 0.4597 0.100 Uiso 1 1 calc R U . . .
C33 C 0.5023(3) 0.4802(3) 0.43043(15) 0.0604(11) Uani 1 1 d . U . . .
H33A H 0.5570 0.4630 0.4291 0.072 Uiso 1 1 calc R U . . .
C34 C 0.4545(3) 0.4116(3) 0.43894(14) 0.0570(10) Uani 1 1 d . U . . .
C35 C 0.2875(3) 0.3641(4) 0.50288(18) 0.0823(14) Uani 1 1 d . U . . .
C36 C 0.3022(3) 0.3563(3) 0.54320(17) 0.0775(13) Uani 1 1 d . U . . .
H36A H 0.3541 0.3510 0.5537 0.093 Uiso 1 1 calc R U . . .
C37 C 0.2442(3) 0.3560(4) 0.56902(18) 0.0825(13) Uani 1 1 d . U . . .
H37A H 0.2565 0.3503 0.5968 0.099 Uiso 1 1 calc R U . . .
C38 C 0.1700(4) 0.3639(4) 0.55489(18) 0.0901(14) Uani 1 1 d . U . . .
H38A H 0.1300 0.3628 0.5726 0.108 Uiso 1 1 calc R U . . .
C39 C 0.1523(4) 0.3735(5) 0.51440(19) 0.1025(15) Uani 1 1 d . U . . .
H39A H 0.1003 0.3801 0.5042 0.123 Uiso 1 1 calc R U . . .
C40 C 0.2115(4) 0.3735(5) 0.4891(2) 0.1017(15) Uani 1 1 d . U . . .
H40A H 0.1994 0.3801 0.4614 0.122 Uiso 1 1 calc R U . . .
C41 C 0.3911(2) 0.5503(3) 0.27903(13) 0.0470(11) Uani 1 1 d . . . . .
C42 C 0.3206(3) 0.5127(3) 0.28417(13) 0.0462(11) Uani 1 1 d . . . . .
C43 C 0.3153(3) 0.4296(3) 0.28608(13) 0.0502(12) Uani 1 1 d . . . . .
H43A H 0.3605 0.3994 0.2838 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2473(3) 0.3929(3) 0.29102(13) 0.0535(12) Uani 1 1 d . . . . .
H44A H 0.2458 0.3379 0.2927 0.064 Uiso 1 1 calc R U . . .
C45 C 0.1782(3) 0.4366(3) 0.29370(14) 0.0541(12) Uani 1 1 d . . . . .
H45A H 0.1309 0.4107 0.2972 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1800(3) 0.5150(3) 0.29128(13) 0.0518(12) Uani 1 1 d . . . . .
H46A H 0.1336 0.5434 0.2931 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2508(2) 0.5567(3) 0.28594(13) 0.0485(11) Uani 1 1 d . . . . .
C48 C 0.2522(2) 0.6371(3) 0.28203(13) 0.0477(11) Uani 1 1 d . . . . .
C49 C 0.3227(3) 0.6758(3) 0.27917(14) 0.0500(12) Uani 1 1 d . . . . .
C50 C 0.3268(3) 0.7582(3) 0.27730(14) 0.0551(12) Uani 1 1 d . . . . .
H50A H 0.2807 0.7876 0.2782 0.066 Uiso 1 1 calc R U . . .
C51 C 0.3945(3) 0.7958(3) 0.27423(14) 0.0583(13) Uani 1 1 d . . . . .
H51A H 0.3956 0.8509 0.2731 0.070 Uiso 1 1 calc R U . . .
C52 C 0.4639(3) 0.7526(3) 0.27263(14) 0.0572(13) Uani 1 1 d . . . . .
H52A H 0.5113 0.7792 0.2708 0.069 Uiso 1 1 calc R U . . .
C53 C 0.4634(3) 0.6738(3) 0.27367(14) 0.0504(12) Uani 1 1 d . . . . .
H53A H 0.5103 0.6461 0.2721 0.061 Uiso 1 1 calc R U . . .
C54 C 0.3926(3) 0.6317(3) 0.27715(13) 0.0489(11) Uani 1 1 d . . . . .
C55 C 0.1787(3) 0.6833(3) 0.27945(15) 0.0519(12) Uani 1 1 d . . . . .
C56 C 0.1472(3) 0.7084(3) 0.24258(15) 0.0555(12) Uani 1 1 d . . . . .
H56A H 0.1721 0.6959 0.2192 0.067 Uiso 1 1 calc R U . . .
C57 C 0.0793(3) 0.7519(3) 0.23972(17) 0.0606(14) Uani 1 1 d . . . . .
H57A H 0.0577 0.7682 0.2144 0.073 Uiso 1 1 calc R U . . .
C58 C 0.0439(3) 0.7708(3) 0.27300(19) 0.0697(15) Uani 1 1 d . . . . .
H58A H -0.0021 0.8007 0.2710 0.084 Uiso 1 1 calc R U . . .
C59 C 0.0743(3) 0.7468(4) 0.30937(19) 0.0798(17) Uani 1 1 d . . . . .
H59A H 0.0498 0.7604 0.3327 0.096 Uiso 1 1 calc R U . . .
C60 C 0.1419(3) 0.7019(3) 0.31234(17) 0.0698(15) Uani 1 1 d . . . . .
H60A H 0.1622 0.6844 0.3377 0.084 Uiso 1 1 calc R U . . .
C61 C 0.5870(3) 0.6324(3) 0.35107(13) 0.0502(12) Uani 1 1 d . . . . .
C62 C 0.6151(3) 0.7065(3) 0.34381(15) 0.0580(13) Uani 1 1 d . . . . .
H62A H 0.5851 0.7508 0.3493 0.070 Uiso 1 1 calc R U . . .
C63 C 0.6861(3) 0.7156(3) 0.32879(15) 0.0645(14) Uani 1 1 d . . . . .
H63A H 0.7037 0.7667 0.3240 0.077 Uiso 1 1 calc R U . . .
C64 C 0.7334(3) 0.6533(3) 0.32033(14) 0.0584(13) Uani 1 1 d . . . . .
C65 C 0.7056(3) 0.5795(3) 0.32907(14) 0.0568(13) Uani 1 1 d . . . . .
H65A H 0.7364 0.5353 0.3244 0.068 Uiso 1 1 calc R U . . .
C66 C 0.6341(3) 0.5695(3) 0.34439(14) 0.0543(12) Uani 1 1 d . . . . .
H66A H 0.6172 0.5186 0.3504 0.065 Uiso 1 1 calc R U . . .
C67 C 0.8121(3) 0.6673(4) 0.30438(17) 0.0739(16) Uani 1 1 d . . . . .
C68 C 0.8038(4) 0.7176(4) 0.26760(18) 0.0905(19) Uani 1 1 d . . . . .
H68A H 0.7780 0.7662 0.2738 0.136 Uiso 1 1 calc R U . . .
H68B H 0.8549 0.7290 0.2586 0.136 Uiso 1 1 calc R U . . .
H68C H 0.7730 0.6901 0.2465 0.136 Uiso 1 1 calc R U . . .
C69 C 0.8642(3) 0.7102(4) 0.33635(19) 0.094(2) Uani 1 1 d . . . . .
H69A H 0.8399 0.7593 0.3431 0.141 Uiso 1 1 calc R U . . .
H69B H 0.8715 0.6777 0.3602 0.141 Uiso 1 1 calc R U . . .
H69C H 0.9144 0.7208 0.3260 0.141 Uiso 1 1 calc R U . . .
C70 C 0.8514(4) 0.5928(4) 0.2950(2) 0.107(2) Uani 1 1 d . . . . .
H70A H 0.8568 0.5603 0.3188 0.160 Uiso 1 1 calc R U . . .
H70B H 0.8207 0.5653 0.2739 0.160 Uiso 1 1 calc R U . . .
H70C H 0.9026 0.6042 0.2860 0.160 Uiso 1 1 calc R U . . .
C71 C 0.3034(2) 0.5750(3) 0.38900(12) 0.0456(11) Uani 1 1 d . . . . .
C72 C 0.2539(3) 0.6306(3) 0.40261(13) 0.0536(12) Uani 1 1 d . . . . .
H72A H 0.2713 0.6825 0.4066 0.064 Uiso 1 1 calc R U . . .
C73 C 0.1788(3) 0.6105(3) 0.41036(14) 0.0592(13) Uani 1 1 d . . . . .
H73A H 0.1454 0.6497 0.4190 0.071 Uiso 1 1 calc R U . . .
C74 C 0.1512(3) 0.5353(3) 0.40589(14) 0.0539(12) Uani 1 1 d . . . . .
C75 C 0.2030(3) 0.4799(3) 0.39380(13) 0.0521(12) Uani 1 1 d . . . . .
H75A H 0.1866 0.4275 0.3908 0.063 Uiso 1 1 calc R U . . .
C76 C 0.2782(3) 0.4994(3) 0.38600(13) 0.0514(12) Uani 1 1 d . . . . .
H76A H 0.3125 0.4600 0.3785 0.062 Uiso 1 1 calc R U . . .
C77 C 0.0666(3) 0.5170(3) 0.41140(15) 0.0646(14) Uani 1 1 d . . . . .
C78 C 0.0147(3) 0.5636(4) 0.38078(17) 0.0865(19) Uani 1 1 d . . . . .
H78A H 0.0261 0.6191 0.3838 0.130 Uiso 1 1 calc R U . . .
H78B H 0.0248 0.5470 0.3539 0.130 Uiso 1 1 calc R U . . .
H78C H -0.0396 0.5543 0.3853 0.130 Uiso 1 1 calc R U . . .
C79 C 0.0465(3) 0.5415(4) 0.45340(17) 0.0838(18) Uani 1 1 d . . . . .
H79A H 0.0583 0.5967 0.4574 0.126 Uiso 1 1 calc R U . . .
H79B H -0.0085 0.5327 0.4562 0.126 Uiso 1 1 calc R U . . .
H79C H 0.0770 0.5107 0.4733 0.126 Uiso 1 1 calc R U . . .
C80 C 0.0477(3) 0.4312(4) 0.40602(19) 0.0817(18) Uani 1 1 d . . . . .
H80A H -0.0070 0.4226 0.4099 0.122 Uiso 1 1 calc R U . . .
H80B H 0.0586 0.4149 0.3792 0.122 Uiso 1 1 calc R U . . .
H80C H 0.0793 0.4007 0.4256 0.122 Uiso 1 1 calc R U . . .
C81 C 0.2018(4) 0.8744(5) 0.3880(3) 0.111(2) Uani 1 1 d . . . . .
H81A H 0.1981 0.8245 0.3735 0.134 Uiso 1 1 calc R U . . .
H81B H 0.1502 0.8990 0.3863 0.134 Uiso 1 1 calc R U . . .
C82 C 0.2291(4) 0.8608(4) 0.4308(2) 0.107(2) Uani 1 1 d . . . . .
H82A H 0.2354 0.9111 0.4449 0.128 Uiso 1 1 calc R U . . .
H82B H 0.1907 0.8295 0.4441 0.128 Uiso 1 1 calc R U . . .
C83 C 0.3275(5) 0.8038(4) 0.47244(18) 0.100(2) Uani 1 1 d . . . . .
H83A H 0.2894 0.7713 0.4853 0.120 Uiso 1 1 calc R U . . .
H83B H 0.3352 0.8522 0.4880 0.120 Uiso 1 1 calc R U . . .
C84 C 0.4007(5) 0.7620(4) 0.47155(18) 0.099(2) Uani 1 1 d . . . . .
H84A H 0.4187 0.7457 0.4988 0.119 Uiso 1 1 calc R U . . .
H84B H 0.3934 0.7149 0.4549 0.119 Uiso 1 1 calc R U . . .
C85 C 0.5309(4) 0.7743(4) 0.4548(2) 0.102(2) Uani 1 1 d . . . . .
H85A H 0.5275 0.7296 0.4364 0.123 Uiso 1 1 calc R U . . .
H85B H 0.5483 0.7552 0.4817 0.123 Uiso 1 1 calc R U . . .
C86 C 0.5870(4) 0.8331(4) 0.4411(2) 0.107(3) Uani 1 1 d . . . . .
H86A H 0.5887 0.8787 0.4591 0.129 Uiso 1 1 calc R U . . .
H86B H 0.6393 0.8102 0.4419 0.129 Uiso 1 1 calc R U . . .
C87 C 0.6184(4) 0.9074(4) 0.3859(2) 0.0993(16) Uani 1 1 d . U . . .
H87A H 0.6697 0.8821 0.3867 0.119 Uiso 1 1 calc R U . . .
H87B H 0.6233 0.9557 0.4018 0.119 Uiso 1 1 calc R U . . .
C88 C 0.5915(4) 0.9259(4) 0.3442(2) 0.1013(19) Uani 1 1 d . U . . .
H88A H 0.6292 0.9601 0.3322 0.122 Uiso 1 1 calc R U . . .
H88B H 0.5860 0.8777 0.3283 0.122 Uiso 1 1 calc R U . . .
C89 C 0.4934(5) 0.9918(4) 0.3060(2) 0.097(2) Uani 1 1 d . . . . .
H89A H 0.4888 0.9481 0.2869 0.116 Uiso 1 1 calc R U . . .
H89B H 0.5308 1.0298 0.2966 0.116 Uiso 1 1 calc R U . . .
C90 C 0.4177(5) 1.0290(4) 0.30906(19) 0.090(2) Uani 1 1 d . . . . .
H90A H 0.4223 1.0710 0.3291 0.108 Uiso 1 1 calc R U . . .
H90B H 0.4001 1.0523 0.2832 0.108 Uiso 1 1 calc R U . . .
C91 C 0.2873(4) 1.0037(4) 0.31892(19) 0.0850(19) Uani 1 1 d . . . . .
H91A H 0.2714 1.0210 0.2916 0.102 Uiso 1 1 calc R U . . .
H91B H 0.2862 1.0494 0.3367 0.102 Uiso 1 1 calc R U . . .
C92 C 0.2333(4) 0.9449(4) 0.33143(19) 0.093(2) Uani 1 1 d . . . . .
H92A H 0.1802 0.9660 0.3298 0.112 Uiso 1 1 calc R U . . .
H92B H 0.2343 0.8989 0.3139 0.112 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -1.9031 0.6051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
N5 Ga1 N2 80.84(16) . . ?
N5 Ga1 N1 125.44(15) . . ?
N2 Ga1 N1 114.73(16) . . ?
N5 Ga1 C33 114.28(18) . . ?
N2 Ga1 C33 114.61(18) . . ?
N1 Ga1 C33 105.62(18) . . ?
O4 K1 O2 116.84(14) . . ?
O4 K1 O3 58.73(15) . . ?
O2 K1 O3 58.97(14) . . ?
O4 K1 N3 77.41(11) . . ?
O2 K1 N3 101.56(12) . . ?
O3 K1 N3 80.33(11) . . ?
O4 K1 O6 109.64(13) . . ?
O2 K1 O6 111.01(12) . . ?
O3 K1 O6 140.50(12) . . ?
N3 K1 O6 137.15(11) . . ?
O4 K1 O1 142.52(12) . . ?
O2 K1 O1 56.87(12) . . ?
O3 K1 O1 108.87(13) . . ?
N3 K1 O1 138.61(12) . . ?
O6 K1 O1 55.03(12) . . ?
O4 K1 N4 98.63(11) . . ?
O2 K1 N4 80.25(11) . . ?
O3 K1 N4 80.17(11) . . ?
N3 K1 N4 25.01(9) . . ?
O6 K1 N4 138.55(11) . . ?
O1 K1 N4 114.67(12) . . ?
O4 K1 O5 55.61(13) . . ?
O2 K1 O5 140.37(12) . . ?
O3 K1 O5 106.49(14) . . ?
N3 K1 O5 112.49(12) . . ?
O6 K1 O5 54.44(12) . . ?
O1 K1 O5 103.51(12) . . ?
N4 K1 O5 136.85(11) . . ?
O4 K1 C51 110.12(13) . . ?
O2 K1 C51 130.17(12) . . ?
O3 K1 C51 152.77(12) . . ?
N3 K1 C51 72.74(11) . . ?
O6 K1 C51 65.11(11) . . ?
O1 K1 C51 94.29(12) . . ?
N4 K1 C51 77.16(11) . . ?
O5 K1 C51 80.81(12) . . ?
O4 K1 C85 41.89(17) . . ?
O2 K1 C85 80.05(16) . . ?
O3 K1 C85 23.11(15) . . ?
N3 K1 C85 64.30(13) . . ?
O6 K1 C85 146.75(15) . . ?
O1 K1 C85 131.96(16) . . ?
N4 K1 C85 72.89(13) . . ?
O5 K1 C85 96.52(16) . . ?
C51 K1 C85 132.15(15) . . ?
C1 N1 C12 104.7(4) . . ?
C1 N1 Ga1 114.9(3) . . ?
C12 N1 Ga1 120.0(3) . . ?
N3 N2 C61 115.1(4) . . ?
N3 N2 Ga1 113.9(3) . . ?
C61 N2 Ga1 131.0(3) . . ?
N4 N3 N2 115.1(4) . . ?
N4 N3 K1 79.8(2) . . ?
N2 N3 K1 164.6(3) . . ?
N3 N4 N5 115.3(4) . . ?
N3 N4 K1 75.2(2) . . ?
N5 N4 K1 168.7(3) . . ?
N4 N5 C71 115.3(4) . . ?
N4 N5 Ga1 114.2(3) . . ?
C71 N5 Ga1 129.9(3) . . ?
C92 O1 C81 112.7(5) . . ?
C92 O1 K1 110.1(3) . . ?
C81 O1 K1 107.9(4) . . ?
C82 O2 C83 111.7(5) . . ?
C82 O2 K1 123.2(4) . . ?
C83 O2 K1 118.5(4) . . ?
C84 O3 C85 112.5(5) . . ?
C84 O3 K1 107.6(3) . . ?
C85 O3 K1 105.5(4) . . ?
C86 O4 C87 112.4(5) . . ?
C86 O4 K1 119.6(4) . . ?
C87 O4 K1 125.0(4) . . ?
C88 O5 C89 111.1(6) . . ?
C88 O5 K1 105.3(4) . . ?
C89 O5 K1 111.4(4) . . ?
C90 O6 C91 112.3(5) . . ?
C90 O6 K1 122.1(4) . . ?
C91 O6 K1 119.7(4) . . ?
N1 C1 C2 128.3(4) . . ?
N1 C1 C6 111.3(4) . . ?
C2 C1 C6 120.3(4) . . ?
C3 C2 C1 116.5(4) . . ?
C3 C2 C21 119.1(4) . . ?
C1 C2 C21 124.2(4) . . ?
C2 C3 C4 125.0(5) . . ?
C2 C3 H3A 117.5 . . ?
C4 C3 H3A 117.5 . . ?
C5 C4 C3 117.3(4) . . ?
C5 C4 C13 121.1(4) . . ?
C3 C4 C13 121.5(4) . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 C7 132.7(4) . . ?
C1 C6 C7 106.4(4) . . ?
C8 C7 C12 120.5(4) . . ?
C8 C7 C6 133.5(4) . . ?
C12 C7 C6 105.9(4) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 118.1(4) . . ?
C8 C9 C17 123.5(4) . . ?
C10 C9 C17 118.3(4) . . ?
C11 C10 C9 123.4(4) . . ?
C11 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 . . ?
C10 C11 C12 117.2(4) . . ?
C10 C11 C41 118.7(4) . . ?
C12 C11 C41 124.1(4) . . ?
C11 C12 N1 128.1(4) . . ?
C11 C12 C7 120.4(4) . . ?
N1 C12 C7 111.5(4) . . ?
C14 C13 C16 108.8(4) . . ?
C15A C13 C16A 108.3(4) . . ?
C15A C13 C14A 108.2(4) . . ?
C16A C13 C14A 107.5(4) . . ?
C14 C13 C15 108.2(4) . . ?
C16 C13 C15 108.0(4) . . ?
C14 C13 C4 110.1(6) . . ?
C16 C13 C4 114.3(6) . . ?
C15A C13 C4 112.9(6) . . ?
C16A C13 C4 112.1(6) . . ?
C14A C13 C4 107.7(6) . . ?
C15 C13 C4 107.2(6) . . ?
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 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C19 C17 C20 109.7(5) . . ?
C19 C17 C18 107.8(5) . . ?
C20 C17 C18 108.9(5) . . ?
C19 C17 C9 110.0(4) . . ?
C20 C17 C9 109.1(4) . . ?
C18 C17 C9 111.4(4) . . ?
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 . . ?
C34 C21 C22 121.2(4) . . ?
C34 C21 C2 119.9(4) . . ?
C22 C21 C2 118.9(4) . . ?
C23 C22 C27 118.0(5) . . ?
C23 C22 C21 122.9(5) . . ?
C27 C22 C21 119.1(5) . . ?
C24 C23 C22 122.3(5) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C23 C24 C25 119.5(6) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C26 C25 C24 118.9(6) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C25 C26 C27 123.5(5) . . ?
C25 C26 H26A 118.2 . . ?
C27 C26 H26A 118.2 . . ?
C26 C27 C22 117.7(5) . . ?
C26 C27 C28 123.1(5) . . ?
C22 C27 C28 119.2(5) . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 C35 123.0(5) . . ?
C27 C28 C35 117.1(5) . . ?
C28 C29 C34 121.6(5) . . ?
C28 C29 C30 121.4(5) . . ?
C34 C29 C30 116.8(5) . . ?
C31 C30 C29 124.1(6) . . ?
C31 C30 H30A 118.0 . . ?
C29 C30 H30A 118.0 . . ?
C30 C31 C32 121.3(6) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C33 118.8(5) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
C34 C33 C32 117.2(4) . . ?
C34 C33 Ga1 108.5(3) . . ?
C32 C33 Ga1 104.9(4) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
Ga1 C33 H33A 108.6 . . ?
C21 C34 C29 119.0(5) . . ?
C21 C34 C33 121.6(4) . . ?
C29 C34 C33 119.2(5) . . ?
C36 C35 C40 116.9(5) . . ?
C36 C35 C28 123.7(5) . . ?
C40 C35 C28 119.3(5) . . ?
C35 C36 C37 122.3(6) . . ?
C35 C36 H36A 118.8 . . ?
C37 C36 H36A 118.8 . . ?
C38 C37 C36 120.0(6) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 119.9(6) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 119.0(6) . . ?
C40 C39 H39A 120.5 . . ?
C38 C39 H39A 120.5 . . ?
C35 C40 C39 121.9(6) . . ?
C35 C40 H40A 119.0 . . ?
C39 C40 H40A 119.0 . . ?
C54 C41 C42 118.9(4) . . ?
C54 C41 C11 120.2(4) . . ?
C42 C41 C11 120.8(4) . . ?
C41 C42 C47 120.5(4) . . ?
C41 C42 C43 121.5(4) . . ?
C47 C42 C43 117.9(4) . . ?
C44 C43 C42 121.8(4) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C45 120.4(5) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 121.8(5) . . ?
C45 C46 H46A 119.1 . . ?
C47 C46 H46A 119.1 . . ?
C48 C47 C42 120.1(4) . . ?
C48 C47 C46 121.8(4) . . ?
C42 C47 C46 118.1(4) . . ?
C47 C48 C49 120.1(4) . . ?
C47 C48 C55 120.7(4) . . ?
C49 C48 C55 119.2(4) . . ?
C48 C49 C50 121.5(4) . . ?
C48 C49 C54 119.7(4) . . ?
C50 C49 C54 118.7(4) . . ?
C51 C50 C49 121.8(5) . . ?
C51 C50 H50A 119.1 . . ?
C49 C50 H50A 119.1 . . ?
C50 C51 C52 119.7(5) . . ?
C50 C51 K1 91.8(3) . . ?
C52 C51 K1 99.1(3) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
K1 C51 H51A 79.1 . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53A 119.6 . . ?
C54 C53 H53A 119.6 . . ?
C41 C54 C49 120.5(4) . . ?
C41 C54 C53 121.7(4) . . ?
C49 C54 C53 117.8(4) . . ?
C60 C55 C56 118.6(4) . . ?
C60 C55 C48 121.7(4) . . ?
C56 C55 C48 119.7(4) . . ?
C55 C56 C57 120.3(5) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C58 C57 C56 120.2(5) . . ?
C58 C57 H57A 119.9 . . ?
C56 C57 H57A 119.9 . . ?
C57 C58 C59 120.1(5) . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C55 C60 C59 120.8(5) . . ?
C55 C60 H60A 119.6 . . ?
C59 C60 H60A 119.6 . . ?
C66 C61 C62 117.9(4) . . ?
C66 C61 N2 118.0(4) . . ?
C62 C61 N2 124.0(4) . . ?
C63 C62 C61 120.2(5) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C62 C63 C64 123.0(5) . . ?
C62 C63 H63A 118.5 . . ?
C64 C63 H63A 118.5 . . ?
C63 C64 C65 116.1(5) . . ?
C63 C64 C67 120.6(5) . . ?
C65 C64 C67 123.3(5) . . ?
C66 C65 C64 121.5(5) . . ?
C66 C65 H65A 119.2 . . ?
C64 C65 H65A 119.2 . . ?
C61 C66 C65 121.1(5) . . ?
C61 C66 H66A 119.4 . . ?
C65 C66 H66A 119.4 . . ?
C70 C67 C68 109.6(5) . . ?
C70 C67 C64 112.0(5) . . ?
C68 C67 C64 110.1(5) . . ?
C70 C67 C69 107.7(5) . . ?
C68 C67 C69 108.3(5) . . ?
C64 C67 C69 109.0(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 118.5(4) . . ?
C76 C71 N5 117.5(4) . . ?
C72 C71 N5 124.0(4) . . ?
C71 C72 C73 120.1(5) . . ?
C71 C72 H72A 119.9 . . ?
C73 C72 H72A 119.9 . . ?
C74 C73 C72 122.2(5) . . ?
C74 C73 H73A 118.9 . . ?
C72 C73 H73A 118.9 . . ?
C73 C74 C75 116.5(4) . . ?
C73 C74 C77 120.6(5) . . ?
C75 C74 C77 122.8(5) . . ?
C74 C75 C76 121.7(5) . . ?
C74 C75 H75A 119.2 . . ?
C76 C75 H75A 119.2 . . ?
C71 C76 C75 120.8(4) . . ?
C71 C76 H76A 119.6 . . ?
C75 C76 H76A 119.6 . . ?
C80 C77 C74 112.8(4) . . ?
C80 C77 C79 108.3(5) . . ?
C74 C77 C79 109.7(4) . . ?
C80 C77 C78 108.3(5) . . ?
C74 C77 C78 109.3(4) . . ?
C79 C77 C78 108.2(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O1 C81 C82 107.9(6) . . ?
O1 C81 H81A 110.1 . . ?
C82 C81 H81A 110.1 . . ?
O1 C81 H81B 110.1 . . ?
C82 C81 H81B 110.1 . . ?
H81A C81 H81B 108.4 . . ?
O2 C82 C81 108.7(6) . . ?
O2 C82 H82A 110.0 . . ?
C81 C82 H82A 110.0 . . ?
O2 C82 H82B 110.0 . . ?
C81 C82 H82B 110.0 . . ?
H82A C82 H82B 108.3 . . ?
O2 C83 C84 108.8(5) . . ?
O2 C83 H83A 109.9 . . ?
C84 C83 H83A 109.9 . . ?
O2 C83 H83B 109.9 . . ?
C84 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
O3 C84 C83 109.6(5) . . ?
O3 C84 H84A 109.8 . . ?
C83 C84 H84A 109.8 . . ?
O3 C84 H84B 109.8 . . ?
C83 C84 H84B 109.8 . . ?
H84A C84 H84B 108.2 . . ?
O3 C85 C86 108.1(5) . . ?
O3 C85 K1 51.4(3) . . ?
C86 C85 K1 85.1(4) . . ?
O3 C85 H85A 110.1 . . ?
C86 C85 H85A 110.1 . . ?
K1 C85 H85A 76.4 . . ?
O3 C85 H85B 110.1 . . ?
C86 C85 H85B 110.1 . . ?
K1 C85 H85B 160.2 . . ?
H85A C85 H85B 108.4 . . ?
O4 C86 C85 109.3(5) . . ?
O4 C86 H86A 109.8 . . ?
C85 C86 H86A 109.8 . . ?
O4 C86 H86B 109.8 . . ?
C85 C86 H86B 109.8 . . ?
H86A C86 H86B 108.3 . . ?
O4 C87 C88 108.9(5) . . ?
O4 C87 H87A 109.9 . . ?
C88 C87 H87A 109.9 . . ?
O4 C87 H87B 109.9 . . ?
C88 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
O5 C88 C87 107.9(6) . . ?
O5 C88 H88A 110.1 . . ?
C87 C88 H88A 110.1 . . ?
O5 C88 H88B 110.1 . . ?
C87 C88 H88B 110.1 . . ?
H88A C88 H88B 108.4 . . ?
O5 C89 C90 107.5(6) . . ?
O5 C89 H89A 110.2 . . ?
C90 C89 H89A 110.2 . . ?
O5 C89 H89B 110.2 . . ?
C90 C89 H89B 110.2 . . ?
H89A C89 H89B 108.5 . . ?
O6 C90 C89 109.8(5) . . ?
O6 C90 H90A 109.7 . . ?
C89 C90 H90A 109.7 . . ?
O6 C90 H90B 109.7 . . ?
C89 C90 H90B 109.7 . . ?
H90A C90 H90B 108.2 . . ?
O6 C91 C92 110.7(5) . . ?
O6 C91 H91A 109.5 . . ?
C92 C91 H91A 109.5 . . ?
O6 C91 H91B 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
O1 C92 C91 107.9(5) . . ?
O1 C92 H92A 110.1 . . ?
C91 C92 H92A 110.1 . . ?
O1 C92 H92B 110.1 . . ?
C91 C92 H92B 110.1 . . ?
H92A C92 H92B 108.4 . . ?
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 N5 1.899(4) . ?
Ga1 N2 1.902(4) . ?
Ga1 N1 1.940(4) . ?
Ga1 C33 1.987(5) . ?
K1 O4 2.822(4) . ?
K1 O2 2.827(4) . ?
K1 O3 2.866(4) . ?
K1 N3 2.943(4) . ?
K1 O6 2.981(4) . ?
K1 O1 2.992(4) . ?
K1 N4 2.996(4) . ?
K1 O5 3.076(4) . ?
K1 C51 3.456(5) . ?
K1 C85 3.533(6) . ?
N1 C1 1.406(5) . ?
N1 C12 1.408(6) . ?
N2 N3 1.386(5) . ?
N2 C61 1.411(6) . ?
N3 N4 1.287(5) . ?
N4 N5 1.379(5) . ?
N5 C71 1.404(5) . ?
O1 C92 1.409(7) . ?
O1 C81 1.424(8) . ?
O2 C82 1.391(7) . ?
O2 C83 1.448(7) . ?
O3 C84 1.426(8) . ?
O3 C85 1.439(8) . ?
O4 C86 1.400(8) . ?
O4 C87 1.434(7) . ?
O5 C88 1.425(7) . ?
O5 C89 1.431(8) . ?
O6 C90 1.413(7) . ?
O6 C91 1.423(7) . ?
C1 C2 1.411(6) . ?
C1 C6 1.411(6) . ?
C2 C3 1.379(6) . ?
C2 C21 1.482(6) . ?
C3 C4 1.407(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(6) . ?
C4 C13 1.539(6) . ?
C5 C6 1.401(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.442(6) . ?
C7 C8 1.396(6) . ?
C7 C12 1.412(6) . ?
C8 C9 1.386(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.411(6) . ?
C9 C17 1.536(7) . ?
C10 C11 1.392(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.402(6) . ?
C11 C41 1.486(6) . ?
C13 C14 1.523(5) . ?
C13 C16 1.525(5) . ?
C13 C15A 1.527(5) . ?
C13 C16A 1.532(5) . ?
C13 C14A 1.532(5) . ?
C13 C15 1.534(5) . ?
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 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C19 1.520(7) . ?
C17 C20 1.528(7) . ?
C17 C18 1.531(7) . ?
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 . ?
C21 C34 1.387(6) . ?
C21 C22 1.424(7) . ?
C22 C23 1.417(7) . ?
C22 C27 1.425(7) . ?
C23 C24 1.371(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.416(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.355(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.412(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.429(7) . ?
C28 C29 1.379(8) . ?
C28 C35 1.490(7) . ?
C29 C34 1.418(7) . ?
C29 C30 1.476(8) . ?
C30 C31 1.344(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.362(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.504(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.485(7) . ?
C33 H33A 1.0000 . ?
C35 C36 1.372(8) . ?
C35 C40 1.379(8) . ?
C36 C37 1.378(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.350(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.389(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.383(8) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C54 1.404(6) . ?
C41 C42 1.409(6) . ?
C42 C47 1.436(6) . ?
C42 C43 1.436(6) . ?
C43 C44 1.361(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.426(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.353(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.447(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.391(6) . ?
C48 C49 1.405(6) . ?
C48 C55 1.502(6) . ?
C49 C50 1.422(6) . ?
C49 C54 1.438(6) . ?
C50 C51 1.354(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.422(7) . ?
C51 H51A 0.9500 . ?
C52 C53 1.357(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.440(6) . ?
C53 H53A 0.9500 . ?
C55 C60 1.358(7) . ?
C55 C56 1.391(6) . ?
C56 C57 1.396(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.358(7) . ?
C57 H57A 0.9500 . ?
C58 C59 1.365(7) . ?
C58 H58A 0.9500 . ?
C59 C60 1.404(7) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C66 1.386(6) . ?
C61 C62 1.395(7) . ?
C62 C63 1.376(7) . ?
C62 H62A 0.9500 . ?
C63 C64 1.393(7) . ?
C63 H63A 0.9500 . ?
C64 C65 1.398(7) . ?
C64 C67 1.525(7) . ?
C65 C66 1.391(6) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C70 1.498(8) . ?
C67 C68 1.512(8) . ?
C67 C69 1.547(8) . ?
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 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.376(6) . ?
C71 C72 1.387(6) . ?
C72 C73 1.393(7) . ?
C72 H72A 0.9500 . ?
C73 C74 1.387(7) . ?
C73 H73A 0.9500 . ?
C74 C75 1.393(6) . ?
C74 C77 1.529(7) . ?
C75 C76 1.394(6) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 C80 1.522(8) . ?
C77 C79 1.542(7) . ?
C77 C78 1.546(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
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 1.506(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.463(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.501(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.485(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.473(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.464(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
