#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:45:42 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128805.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_7128805
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            'C80 H74 Ga N5'
_chemical_formula_weight         1175.16
_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
_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                 102.572(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7438(9)
_cell_length_b                   46.807(3)
_cell_length_c                   22.5165(13)
_cell_measurement_reflns_used    9007
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      53.38
_cell_measurement_theta_min      2.98
_cell_volume                     14137.7(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0717
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            179327
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.035
_diffrn_reflns_theta_min         2.981
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         25914
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      103.270
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0489
_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)+(0.0735P)²+5.9670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18699
_reflns_number_total             25914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03448k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7128801--7128805.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128805
_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   0.936
_shelx_estimated_absorpt_t_max   0.978
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 0.58183(2) 0.28353(2) 0.99328(2) 0.02810(9) Uani 1 1 d . . . . .
Ga1A Ga 0.53915(2) 0.46886(2) 0.25533(2) 0.02889(9) Uani 1 1 d . . . . .
N1 N 0.57540(13) 0.24416(4) 0.99260(8) 0.0250(4) Uani 1 1 d . . . . .
N2 N 0.60077(14) 0.31212(4) 1.05019(8) 0.0267(4) Uani 1 1 d . . . . .
N3 N 0.59089(15) 0.33885(4) 1.02287(9) 0.0309(5) Uani 1 1 d . . . . .
N4 N 0.57132(15) 0.33905(4) 0.96521(9) 0.0309(5) Uani 1 1 d . . . . .
N5 N 0.56169(14) 0.31256(4) 0.93708(8) 0.0276(4) Uani 1 1 d . . . . .
N1A N 0.51381(14) 0.50750(4) 0.25051(8) 0.0261(4) Uani 1 1 d . . . . .
N2A N 0.53727(14) 0.43915(4) 0.30877(8) 0.0274(4) Uani 1 1 d . . . . .
N3A N 0.56206(15) 0.41354(4) 0.28486(9) 0.0291(4) Uani 1 1 d . . . . .
N4A N 0.58006(15) 0.41479(4) 0.23192(9) 0.0301(4) Uani 1 1 d . . . . .
N5A N 0.57421(14) 0.44165(4) 0.20542(8) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.48832(17) 0.22743(5) 0.98311(10) 0.0246(5) Uani 1 1 d . . . . .
C2 C 0.38821(17) 0.23620(5) 0.97067(10) 0.0278(5) Uani 1 1 d . . . . .
C3 C 0.31695(18) 0.21485(5) 0.96546(11) 0.0306(5) Uani 1 1 d . . . . .
H3B H 0.2489 0.2204 0.9583 0.037 Uiso 1 1 calc R U . . .
C4 C 0.33871(17) 0.18548(5) 0.97003(10) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.43823(17) 0.17751(5) 0.97986(10) 0.0279(5) Uani 1 1 d . . . . .
H5A H 0.4557 0.1578 0.9817 0.034 Uiso 1 1 calc R U . . .
C6 C 0.51270(17) 0.19825(5) 0.98699(10) 0.0249(5) Uani 1 1 d . . . . .
C7 C 0.61985(17) 0.19652(5) 0.99977(10) 0.0245(5) Uani 1 1 d . . . . .
C8 C 0.68623(18) 0.17355(5) 1.01005(10) 0.0305(5) Uani 1 1 d . . . . .
H8A H 0.6616 0.1545 1.0081 0.037 Uiso 1 1 calc R U . . .
C9 C 0.78841(18) 0.17857(5) 1.02315(12) 0.0358(6) Uani 1 1 d . . . . .
C10 C 0.82133(18) 0.20706(5) 1.02609(11) 0.0343(6) Uani 1 1 d . . . . .
H10A H 0.8911 0.2105 1.0345 0.041 Uiso 1 1 calc R U . . .
C11 C 0.75808(17) 0.23058(5) 1.01740(10) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.65546(17) 0.22487(5) 1.00344(10) 0.0249(5) Uani 1 1 d . . . . .
C13 C 0.25346(19) 0.16399(5) 0.96610(12) 0.0359(6) Uani 1 1 d . . . . .
C14 C 0.1719(2) 0.16912(7) 0.90922(14) 0.0614(9) Uani 1 1 d . . . . .
H14A H 0.1484 0.1889 0.9091 0.092 Uiso 1 1 calc R U . . .
H14B H 0.1988 0.1657 0.8729 0.092 Uiso 1 1 calc R U . . .
H14C H 0.1162 0.1560 0.9092 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2076(2) 0.16826(7) 1.02196(14) 0.0567(8) Uani 1 1 d . . . . .
H15A H 0.1839 0.1880 1.0227 0.085 Uiso 1 1 calc R U . . .
H15B H 0.1514 0.1551 1.0197 0.085 Uiso 1 1 calc R U . . .
H15C H 0.2581 0.1644 1.0591 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2894(2) 0.13335(6) 0.96598(19) 0.0705(11) Uani 1 1 d . . . . .
H16A H 0.3418 0.1299 1.0024 0.106 Uiso 1 1 calc R U . . .
H16B H 0.2336 0.1203 0.9658 0.106 Uiso 1 1 calc R U . . .
H16C H 0.3161 0.1300 0.9296 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8637(2) 0.15412(6) 1.03452(15) 0.0545(7) Uani 1 1 d D U . . .
C18 C 0.8493(11) 0.1347(3) 0.9783(4) 0.075(3) Uani 0.204(4) 1 d D U P A 1
H18A H 0.8979 0.1191 0.9860 0.112 Uiso 0.204(4) 1 calc R U P A 1
H18B H 0.7817 0.1268 0.9697 0.112 Uiso 0.204(4) 1 calc R U P A 1
H18C H 0.8590 0.1459 0.9432 0.112 Uiso 0.204(4) 1 calc R U P A 1
C19 C 0.9732(6) 0.1634(3) 1.0510(7) 0.079(3) Uani 0.204(4) 1 d D U P A 1
H19A H 1.0161 0.1464 1.0574 0.119 Uiso 0.204(4) 1 calc R U P A 1
H19B H 0.9886 0.1748 1.0177 0.119 Uiso 0.204(4) 1 calc R U P A 1
H19C H 0.9851 0.1748 1.0883 0.119 Uiso 0.204(4) 1 calc R U P A 1
C20 C 0.8427(10) 0.1361(3) 1.0875(5) 0.069(2) Uani 0.204(4) 1 d D U P A 1
H20A H 0.8902 0.1202 1.0957 0.104 Uiso 0.204(4) 1 calc R U P A 1
H20B H 0.8499 0.1480 1.1239 0.104 Uiso 0.204(4) 1 calc R U P A 1
H20C H 0.7747 0.1285 1.0766 0.104 Uiso 0.204(4) 1 calc R U P A 1
C18B C 0.9209(3) 0.15307(10) 0.9831(2) 0.0755(13) Uani 0.796(4) 1 d . U P A 2
H18D H 0.8738 0.1502 0.9441 0.113 Uiso 0.796(4) 1 calc R U P A 2
H18E H 0.9567 0.1711 0.9820 0.113 Uiso 0.796(4) 1 calc R U P A 2
H18F H 0.9687 0.1372 0.9904 0.113 Uiso 0.796(4) 1 calc R U P A 2
C19B C 0.9382(4) 0.15857(11) 1.0940(2) 0.0881(15) Uani 0.796(4) 1 d . U P A 2
H19D H 0.9860 0.1427 1.1007 0.132 Uiso 0.796(4) 1 calc R U P A 2
H19E H 0.9738 0.1766 1.0924 0.132 Uiso 0.796(4) 1 calc R U P A 2
H19F H 0.9030 0.1593 1.1274 0.132 Uiso 0.796(4) 1 calc R U P A 2
C20B C 0.8131(3) 0.12467(8) 1.0346(3) 0.0873(15) Uani 0.796(4) 1 d . U P A 2
H20D H 0.7650 0.1219 0.9959 0.131 Uiso 0.796(4) 1 calc R U P A 2
H20E H 0.8637 0.1096 1.0396 0.131 Uiso 0.796(4) 1 calc R U P A 2
H20F H 0.7783 0.1238 1.0682 0.131 Uiso 0.796(4) 1 calc R U P A 2
C21 C 0.35929(16) 0.26678(5) 0.96026(11) 0.0277(5) Uani 1 1 d . . . . .
C22 C 0.32366(18) 0.27627(5) 0.90026(11) 0.0326(6) Uani 1 1 d . . . . .
C23 C 0.3140(2) 0.25751(5) 0.84948(12) 0.0403(6) Uani 1 1 d . . . . .
H23A H 0.3334 0.2381 0.8561 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2779(3) 0.26683(6) 0.79202(13) 0.0567(8) Uani 1 1 d . . . . .
H24A H 0.2723 0.2539 0.7589 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2484(3) 0.29569(6) 0.78101(14) 0.0636(9) Uani 1 1 d . . . . .
H25A H 0.2224 0.3020 0.7406 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2573(2) 0.31423(6) 0.82780(13) 0.0525(8) Uani 1 1 d . . . . .
H26A H 0.2384 0.3336 0.8195 0.063 Uiso 1 1 calc R U . . .
C27 C 0.29432(19) 0.30559(5) 0.88921(11) 0.0362(6) Uani 1 1 d . . . . .
C28 C 0.30030(18) 0.32449(5) 0.93844(12) 0.0342(6) Uani 1 1 d . . . . .
C29 C 0.33258(18) 0.31481(5) 0.99845(11) 0.0315(5) Uani 1 1 d . . . . .
C30 C 0.3355(2) 0.33305(5) 1.04989(12) 0.0403(6) Uani 1 1 d . . . . .
H30A H 0.3181 0.3526 1.0434 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3628(2) 0.32298(6) 1.10777(12) 0.0422(6) Uani 1 1 d . . . . .
H31A H 0.3637 0.3355 1.1412 0.051 Uiso 1 1 calc R U . . .
C32 C 0.38980(19) 0.29397(6) 1.11836(12) 0.0387(6) Uani 1 1 d . . . . .
H32A H 0.4076 0.2870 1.1589 0.046 Uiso 1 1 calc R U . . .
C33 C 0.39053(18) 0.27596(5) 1.07139(11) 0.0331(6) Uani 1 1 d . . . . .
H33A H 0.4102 0.2566 1.0795 0.040 Uiso 1 1 calc R U . . .
C34 C 0.36210(17) 0.28559(5) 1.00964(11) 0.0294(5) Uani 1 1 d . . . . .
C35 C 0.26792(19) 0.35500(5) 0.92705(12) 0.0377(6) Uani 1 1 d . . . . .
C36 C 0.1745(2) 0.36377(6) 0.93305(13) 0.0489(7) Uani 1 1 d . . . . .
H36A H 0.1300 0.3503 0.9443 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1449(2) 0.39192(6) 0.92289(14) 0.0571(8) Uani 1 1 d . . . . .
H37A H 0.0807 0.3977 0.9275 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2084(2) 0.41154(6) 0.90620(15) 0.0585(9) Uani 1 1 d . . . . .
H38A H 0.1885 0.4309 0.8998 0.070 Uiso 1 1 calc R U . . .
C39 C 0.3008(3) 0.40303(6) 0.89876(17) 0.0650(9) Uani 1 1 d . . . . .
H39A H 0.3439 0.4165 0.8861 0.078 Uiso 1 1 calc R U . . .
C40 C 0.3314(2) 0.37490(6) 0.90968(15) 0.0522(8) Uani 1 1 d . . . . .
H40A H 0.3958 0.3692 0.9053 0.063 Uiso 1 1 calc R U . . .
C41 C 0.79679(17) 0.26036(5) 1.02699(11) 0.0291(5) Uani 1 1 d . . . . .
C42 C 0.79537(17) 0.27882(5) 0.97714(11) 0.0299(5) Uani 1 1 d . . . . .
C43 C 0.76595(19) 0.26883(5) 0.91587(11) 0.0361(6) Uani 1 1 d . . . . .
H43A H 0.7436 0.2497 0.9083 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7695(2) 0.28632(6) 0.86835(12) 0.0404(6) Uani 1 1 d . . . . .
H44A H 0.7514 0.2791 0.8280 0.048 Uiso 1 1 calc R U . . .
C45 C 0.7998(2) 0.31499(6) 0.87818(12) 0.0426(6) Uani 1 1 d . . . . .
H45A H 0.8006 0.3271 0.8444 0.051 Uiso 1 1 calc R U . . .
C46 C 0.82802(19) 0.32547(5) 0.93543(12) 0.0374(6) Uani 1 1 d . . . . .
H46A H 0.8473 0.3449 0.9412 0.045 Uiso 1 1 calc R U . . .
C47 C 0.82929(17) 0.30771(5) 0.98739(11) 0.0309(5) Uani 1 1 d . . . . .
C48 C 0.86493(17) 0.31764(5) 1.04681(11) 0.0313(5) Uani 1 1 d . . . . .
C49 C 0.87076(18) 0.29897(5) 1.09667(11) 0.0324(5) Uani 1 1 d . . . . .
C50 C 0.9118(2) 0.30804(6) 1.15742(12) 0.0400(6) Uani 1 1 d . . . . .
H50A H 0.9335 0.3273 1.1647 0.048 Uiso 1 1 calc R U . . .
C51 C 0.9205(2) 0.28968(6) 1.20524(13) 0.0476(7) Uani 1 1 d . . . . .
H51A H 0.9482 0.2962 1.2453 0.057 Uiso 1 1 calc R U . . .
C52 C 0.8886(2) 0.26100(6) 1.19540(12) 0.0451(7) Uani 1 1 d . . . . .
H52A H 0.8960 0.2483 1.2289 0.054 Uiso 1 1 calc R U . . .
C53 C 0.84729(19) 0.25152(5) 1.13848(11) 0.0371(6) Uani 1 1 d . . . . .
H53A H 0.8245 0.2323 1.1328 0.044 Uiso 1 1 calc R U . . .
C54 C 0.83764(17) 0.27002(5) 1.08672(11) 0.0305(5) Uani 1 1 d . . . . .
C55 C 0.89927(18) 0.34790(5) 1.05721(11) 0.0328(6) Uani 1 1 d . . . . .
C56 C 0.8339(2) 0.36884(5) 1.06846(13) 0.0429(7) Uani 1 1 d . . . . .
H56A H 0.7675 0.3639 1.0701 0.052 Uiso 1 1 calc R U . . .
C57 C 0.8652(2) 0.39693(6) 1.07731(14) 0.0480(7) Uani 1 1 d . . . . .
H57A H 0.8202 0.4111 1.0852 0.058 Uiso 1 1 calc R U . . .
C58 C 0.9617(2) 0.40444(6) 1.07477(13) 0.0457(7) Uani 1 1 d . . . . .
H58A H 0.9829 0.4237 1.0808 0.055 Uiso 1 1 calc R U . . .
C59 C 1.0266(2) 0.38375(6) 1.06353(13) 0.0450(7) Uani 1 1 d . . . . .
H59A H 1.0929 0.3888 1.0619 0.054 Uiso 1 1 calc R U . . .
C60 C 0.9958(2) 0.35560(5) 1.05462(12) 0.0402(6) Uani 1 1 d . . . . .
H60A H 1.0410 0.3415 1.0467 0.048 Uiso 1 1 calc R U . . .
C61 C 0.61804(17) 0.31310(5) 1.11457(10) 0.0270(5) Uani 1 1 d . . . . .
C62 C 0.60710(19) 0.33790(5) 1.14579(11) 0.0328(6) Uani 1 1 d . . . . .
H62A H 0.5897 0.3552 1.1239 0.039 Uiso 1 1 calc R U . . .
C63 C 0.62112(19) 0.33789(5) 1.20864(11) 0.0336(6) Uani 1 1 d . . . . .
H63A H 0.6131 0.3552 1.2289 0.040 Uiso 1 1 calc R U . . .
C64 C 0.64661(18) 0.31312(5) 1.24292(10) 0.0297(5) Uani 1 1 d . . . . .
C65 C 0.65722(19) 0.28839(5) 1.21016(11) 0.0321(6) Uani 1 1 d . . . . .
H65A H 0.6751 0.2711 1.2319 0.038 Uiso 1 1 calc R U . . .
C66 C 0.64277(18) 0.28805(5) 1.14775(10) 0.0303(5) Uani 1 1 d . . . . .
H66A H 0.6497 0.2707 1.1272 0.036 Uiso 1 1 calc R U . . .
C67 C 0.6633(2) 0.31227(5) 1.31214(11) 0.0345(6) Uani 1 1 d . . . . .
C68 C 0.6431(2) 0.34131(5) 1.33862(11) 0.0447(7) Uani 1 1 d . . . . .
H68A H 0.6546 0.3399 1.3830 0.067 Uiso 1 1 calc R U . . .
H68B H 0.6880 0.3557 1.3277 0.067 Uiso 1 1 calc R U . . .
H68C H 0.5738 0.3469 1.3221 0.067 Uiso 1 1 calc R U . . .
C69 C 0.5926(2) 0.28995(5) 1.33029(12) 0.0420(7) Uani 1 1 d . . . . .
H69A H 0.6029 0.2893 1.3747 0.063 Uiso 1 1 calc R U . . .
H69B H 0.5234 0.2953 1.3126 0.063 Uiso 1 1 calc R U . . .
H69C H 0.6067 0.2711 1.3150 0.063 Uiso 1 1 calc R U . . .
C70 C 0.7712(2) 0.30360(6) 1.33959(11) 0.0426(7) Uani 1 1 d . . . . .
H70A H 0.7817 0.3031 1.3840 0.064 Uiso 1 1 calc R U . . .
H70B H 0.7842 0.2846 1.3245 0.064 Uiso 1 1 calc R U . . .
H70C H 0.8167 0.3175 1.3278 0.064 Uiso 1 1 calc R U . . .
C71 C 0.54904(18) 0.31367(5) 0.87320(10) 0.0291(5) Uani 1 1 d . . . . .
C72 C 0.56103(18) 0.33860(5) 0.84175(11) 0.0321(6) Uani 1 1 d . . . . .
H72A H 0.5730 0.3562 0.8630 0.039 Uiso 1 1 calc R U . . .
C73 C 0.55550(19) 0.33774(5) 0.77981(11) 0.0360(6) Uani 1 1 d . . . . .
H73A H 0.5645 0.3550 0.7593 0.043 Uiso 1 1 calc R U . . .
C74 C 0.5372(2) 0.31260(5) 0.74625(11) 0.0370(6) Uani 1 1 d . . . . .
C75 C 0.5225(2) 0.28801(5) 0.77871(11) 0.0374(6) Uani 1 1 d . . . . .
H75A H 0.5080 0.2705 0.7574 0.045 Uiso 1 1 calc R U . . .
C76 C 0.52840(19) 0.28843(5) 0.84032(11) 0.0329(6) Uani 1 1 d . . . . .
H76A H 0.5183 0.2713 0.8607 0.039 Uiso 1 1 calc R U . . .
C77 C 0.5341(3) 0.31075(6) 0.67824(12) 0.0497(7) Uani 1 1 d D U . . .
C78 C 0.4306(3) 0.29928(7) 0.64533(13) 0.0666(9) Uani 1 1 d . U . . .
H78A H 0.3788 0.3129 0.6503 0.100 Uiso 1 1 calc R U . . .
H78B H 0.4292 0.2968 0.6019 0.100 Uiso 1 1 calc R U . . .
H78C H 0.4182 0.2808 0.6629 0.100 Uiso 1 1 calc R U . . .
C79 C 0.5500(3) 0.33967(6) 0.65067(12) 0.0516(7) Uani 1 1 d . U . . .
H79A H 0.5034 0.3536 0.6613 0.077 Uiso 1 1 calc R U . . .
H79B H 0.6186 0.3461 0.6667 0.077 Uiso 1 1 calc R U . . .
H79C H 0.5383 0.3379 0.6063 0.077 Uiso 1 1 calc R U . . .
C80 C 0.6367(8) 0.2937(3) 0.6705(8) 0.069(3) Uani 0.5 1 d D U P B 1
H80A H 0.6374 0.2921 0.6272 0.103 Uiso 0.5 1 calc R U P B 1
H80B H 0.6955 0.3045 0.6915 0.103 Uiso 0.5 1 calc R U P B 1
H80C H 0.6379 0.2746 0.6883 0.103 Uiso 0.5 1 calc R U P B 1
C80B C 0.6003(7) 0.2876(2) 0.6656(7) 0.055(2) Uani 0.5 1 d . U P B 2
H80D H 0.5974 0.2867 0.6217 0.082 Uiso 0.5 1 calc R U P B 2
H80E H 0.6689 0.2915 0.6872 0.082 Uiso 0.5 1 calc R U P B 2
H80F H 0.5783 0.2693 0.6793 0.082 Uiso 0.5 1 calc R U P B 2
C1A C 0.58477(17) 0.52965(4) 0.26027(10) 0.0250(5) Uani 1 1 d . . . . .
C2A C 0.68885(17) 0.52753(5) 0.27372(10) 0.0278(5) Uani 1 1 d . . . . .
C3A C 0.74202(18) 0.55277(5) 0.28533(11) 0.0311(5) Uani 1 1 d . . . . .
H3AB H 0.8127 0.5517 0.2955 0.037 Uiso 1 1 calc R U . . .
C4A C 0.69779(18) 0.57998(5) 0.28303(11) 0.0306(5) Uani 1 1 d . . . . .
C5A C 0.59418(18) 0.58142(5) 0.26630(10) 0.0280(5) Uani 1 1 d . . . . .
H5AA H 0.5618 0.5995 0.2622 0.034 Uiso 1 1 calc R U . . .
C6A C 0.53796(17) 0.55650(5) 0.25553(10) 0.0261(5) Uani 1 1 d . . . . .
C7A C 0.43132(17) 0.55103(5) 0.24147(10) 0.0262(5) Uani 1 1 d . . . . .
C8A C 0.34834(18) 0.56876(5) 0.23238(10) 0.0297(5) Uani 1 1 d . . . . .
H8AA H 0.3570 0.5889 0.2339 0.036 Uiso 1 1 calc R U . . .
C9A C 0.25271(18) 0.55727(5) 0.22115(11) 0.0326(6) Uani 1 1 d . . . . .
C10A C 0.24321(19) 0.52731(5) 0.21971(11) 0.0336(6) Uani 1 1 d . . . . .
H10B H 0.1781 0.5193 0.2122 0.040 Uiso 1 1 calc R U . . .
C11A C 0.32471(18) 0.50865(5) 0.22879(10) 0.0290(5) Uani 1 1 d . . . . .
C12A C 0.41942(17) 0.52104(5) 0.23946(10) 0.0256(5) Uani 1 1 d . . . . .
C13A C 0.76410(19) 0.60620(5) 0.30183(12) 0.0374(6) Uani 1 1 d . . . . .
C14A C 0.8121(3) 0.60332(7) 0.37022(14) 0.0605(9) Uani 1 1 d . . . . .
H14D H 0.8506 0.5856 0.3772 0.091 Uiso 1 1 calc R U . . .
H14E H 0.8563 0.6196 0.3833 0.091 Uiso 1 1 calc R U . . .
H14F H 0.7597 0.6029 0.3936 0.091 Uiso 1 1 calc R U . . .
C15A C 0.8471(2) 0.60783(6) 0.26641(16) 0.0578(9) Uani 1 1 d . . . . .
H15D H 0.8857 0.5901 0.2721 0.087 Uiso 1 1 calc R U . . .
H15E H 0.8177 0.6105 0.2231 0.087 Uiso 1 1 calc R U . . .
H15F H 0.8911 0.6240 0.2814 0.087 Uiso 1 1 calc R U . . .
C16A C 0.7050(2) 0.63385(6) 0.29258(17) 0.0609(9) Uani 1 1 d . . . . .
H16D H 0.6516 0.6330 0.3151 0.091 Uiso 1 1 calc R U . . .
H16E H 0.7493 0.6499 0.3075 0.091 Uiso 1 1 calc R U . . .
H16F H 0.6760 0.6365 0.2492 0.091 Uiso 1 1 calc R U . . .
C17A C 0.1622(2) 0.57735(6) 0.21154(13) 0.0439(7) Uani 1 1 d . . . . .
C18A C 0.1707(2) 0.59686(6) 0.26705(14) 0.0670(10) Uani 1 1 d D . . . .
H18G H 0.1706 0.5852 0.3032 0.101 Uiso 1 1 calc R U . . .
H18H H 0.2329 0.6078 0.2731 0.101 Uiso 1 1 calc R U . . .
H18I H 0.1140 0.6101 0.2604 0.101 Uiso 1 1 calc R U . . .
C19A C 0.1625(2) 0.59594(6) 0.15622(14) 0.0622(9) Uani 1 1 d D . . . .
H19G H 0.2259 0.6063 0.1621 0.093 Uiso 1 1 calc R U . . .
H19H H 0.1544 0.5839 0.1199 0.093 Uiso 1 1 calc R U . . .
H19I H 0.1075 0.6097 0.1510 0.093 Uiso 1 1 calc R U . . .
C20A C 0.06259(19) 0.56154(6) 0.20109(13) 0.0531(8) Uani 1 1 d D . . . .
H20G H 0.0610 0.5494 0.2363 0.080 Uiso 1 1 calc R U . . .
H20H H 0.0080 0.5754 0.1957 0.080 Uiso 1 1 calc R U . . .
H20I H 0.0549 0.5496 0.1646 0.080 Uiso 1 1 calc R U . . .
C21A C 0.74022(17) 0.49947(5) 0.27458(11) 0.0285(5) Uani 1 1 d . . . . .
C22A C 0.78568(18) 0.49200(5) 0.22633(11) 0.0302(5) Uani 1 1 d . . . . .
C23A C 0.7864(2) 0.51080(5) 0.17646(11) 0.0366(6) Uani 1 1 d . . . . .
H23B H 0.7547 0.5289 0.1751 0.044 Uiso 1 1 calc R U . . .
C24A C 0.8316(2) 0.50318(5) 0.13101(13) 0.0454(7) Uani 1 1 d . . . . .
H24B H 0.8316 0.5161 0.0984 0.054 Uiso 1 1 calc R U . . .
C25A C 0.8787(2) 0.47637(5) 0.13158(13) 0.0482(7) Uani 1 1 d . . . . .
H25B H 0.9102 0.4713 0.0994 0.058 Uiso 1 1 calc R U . . .
C26A C 0.8794(2) 0.45776(5) 0.17770(12) 0.0414(6) Uani 1 1 d . . . . .
H26B H 0.9110 0.4397 0.1773 0.050 Uiso 1 1 calc R U . . .
C27A C 0.83337(18) 0.46473(5) 0.22702(11) 0.0319(6) Uani 1 1 d . . . . .
C28A C 0.83607(17) 0.44582(5) 0.27580(11) 0.0313(5) Uani 1 1 d . . . . .
C29A C 0.79565(17) 0.45392(5) 0.32538(11) 0.0321(5) Uani 1 1 d . . . . .
C30A C 0.80271(19) 0.43619(5) 0.37776(12) 0.0397(6) Uani 1 1 d . . . . .
H30B H 0.8304 0.4176 0.3778 0.048 Uiso 1 1 calc R U . . .
C31A C 0.7708(2) 0.44534(6) 0.42748(13) 0.0466(7) Uani 1 1 d . . . . .
H31B H 0.7774 0.4333 0.4620 0.056 Uiso 1 1 calc R U . . .
C32A C 0.7278(2) 0.47270(6) 0.42811(12) 0.0438(7) Uani 1 1 d . . . . .
H32B H 0.7075 0.4791 0.4636 0.053 Uiso 1 1 calc R U . . .
C33A C 0.71499(19) 0.48999(5) 0.37836(11) 0.0364(6) Uani 1 1 d . . . . .
H33B H 0.6840 0.5081 0.3790 0.044 Uiso 1 1 calc R U . . .
C34A C 0.74781(18) 0.48118(5) 0.32513(11) 0.0317(5) Uani 1 1 d . . . . .
C35A C 0.88316(18) 0.41700(5) 0.27574(12) 0.0334(6) Uani 1 1 d . . . . .
C36A C 0.9829(2) 0.41296(5) 0.30272(14) 0.0484(7) Uani 1 1 d . . . . .
H36B H 1.0225 0.4287 0.3201 0.058 Uiso 1 1 calc R U . . .
C37A C 1.0249(2) 0.38603(6) 0.30438(16) 0.0552(8) Uani 1 1 d . . . . .
H37B H 1.0932 0.3834 0.3232 0.066 Uiso 1 1 calc R U . . .
C38A C 0.9690(2) 0.36301(5) 0.27917(13) 0.0444(7) Uani 1 1 d . . . . .
H38B H 0.9983 0.3446 0.2808 0.053 Uiso 1 1 calc R U . . .
C39A C 0.87007(19) 0.36681(5) 0.25149(12) 0.0394(6) Uani 1 1 d . . . . .
H39B H 0.8310 0.3510 0.2338 0.047 Uiso 1 1 calc R U . . .
C40A C 0.82764(19) 0.39385(5) 0.24958(12) 0.0371(6) Uani 1 1 d . . . . .
H40B H 0.7596 0.3964 0.2300 0.045 Uiso 1 1 calc R U . . .
C41A C 0.31230(17) 0.47695(5) 0.23148(10) 0.0284(5) Uani 1 1 d . . . . .
C42A C 0.32492(17) 0.45938(5) 0.18291(11) 0.0310(5) Uani 1 1 d . . . . .
C43A C 0.34588(19) 0.47121(5) 0.12827(11) 0.0368(6) Uani 1 1 d . . . . .
H43B H 0.3542 0.4913 0.1252 0.044 Uiso 1 1 calc R U . . .
C44A C 0.3541(2) 0.45412(6) 0.08066(12) 0.0421(6) Uani 1 1 d . . . . .
H44B H 0.3674 0.4624 0.0447 0.050 Uiso 1 1 calc R U . . .
C45A C 0.3429(2) 0.42416(6) 0.08433(12) 0.0446(7) Uani 1 1 d . . . . .
H45B H 0.3482 0.4125 0.0507 0.054 Uiso 1 1 calc R U . . .
C46A C 0.32466(19) 0.41202(6) 0.13529(12) 0.0393(6) Uani 1 1 d . . . . .
H46B H 0.3192 0.3918 0.1372 0.047 Uiso 1 1 calc R U . . .
C47A C 0.31342(18) 0.42894(5) 0.18646(11) 0.0328(6) Uani 1 1 d . . . . .
C48A C 0.29250(18) 0.41662(5) 0.23912(11) 0.0330(6) Uani 1 1 d . . . . .
C49A C 0.27947(17) 0.43407(5) 0.28764(11) 0.0307(5) Uani 1 1 d . . . . .
C50A C 0.25843(19) 0.42254(5) 0.34198(11) 0.0366(6) Uani 1 1 d . . . . .
H50B H 0.2563 0.4024 0.3465 0.044 Uiso 1 1 calc R U . . .
C51A C 0.2413(2) 0.43958(6) 0.38760(12) 0.0406(6) Uani 1 1 d . . . . .
H51B H 0.2278 0.4312 0.4234 0.049 Uiso 1 1 calc R U . . .
C52A C 0.2436(2) 0.46963(5) 0.38195(12) 0.0392(6) Uani 1 1 d . . . . .
H52B H 0.2292 0.4814 0.4133 0.047 Uiso 1 1 calc R U . . .
C53A C 0.26644(18) 0.48175(5) 0.33170(11) 0.0347(6) Uani 1 1 d . . . . .
H53B H 0.2692 0.5020 0.3288 0.042 Uiso 1 1 calc R U . . .
C54A C 0.28618(17) 0.46460(5) 0.28341(11) 0.0298(5) Uani 1 1 d . . . . .
C55A C 0.28203(19) 0.38490(5) 0.24344(12) 0.0365(6) Uani 1 1 d . . . . .
C56A C 0.3548(2) 0.36857(6) 0.27986(15) 0.0532(8) Uani 1 1 d . . . . .
H56B H 0.4137 0.3775 0.3020 0.064 Uiso 1 1 calc R U . . .
C57A C 0.3435(2) 0.33933(6) 0.28463(17) 0.0631(9) Uani 1 1 d . . . . .
H57B H 0.3939 0.3285 0.3106 0.076 Uiso 1 1 calc R U . . .
C58A C 0.2598(2) 0.32584(6) 0.25215(15) 0.0540(8) Uani 1 1 d . . . . .
H58B H 0.2526 0.3057 0.2549 0.065 Uiso 1 1 calc R U . . .
C59A C 0.1871(2) 0.34173(6) 0.21582(14) 0.0529(8) Uani 1 1 d . . . . .
H59B H 0.1290 0.3326 0.1933 0.063 Uiso 1 1 calc R U . . .
C60A C 0.1970(2) 0.37111(6) 0.21146(13) 0.0455(7) Uani 1 1 d . . . . .
H60B H 0.1453 0.3819 0.1864 0.055 Uiso 1 1 calc R U . . .
C61A C 0.52549(17) 0.43685(5) 0.36936(10) 0.0270(5) Uani 1 1 d . . . . .
C62A C 0.54694(18) 0.41197(5) 0.40343(10) 0.0310(5) Uani 1 1 d . . . . .
H62B H 0.5668 0.3952 0.3854 0.037 Uiso 1 1 calc R U . . .
C63A C 0.53926(19) 0.41167(5) 0.46385(11) 0.0327(6) Uani 1 1 d . . . . .
H63B H 0.5539 0.3945 0.4864 0.039 Uiso 1 1 calc R U . . .
C64A C 0.51107(18) 0.43552(5) 0.49268(10) 0.0308(5) Uani 1 1 d . . . . .
C65A C 0.48712(19) 0.45996(5) 0.45692(11) 0.0327(6) Uani 1 1 d . . . . .
H65B H 0.4651 0.4765 0.4746 0.039 Uiso 1 1 calc R U . . .
C66A C 0.49442(18) 0.46084(5) 0.39692(10) 0.0300(5) Uani 1 1 d . . . . .
H66B H 0.4782 0.4779 0.3741 0.036 Uiso 1 1 calc R U . . .
C67A C 0.5074(2) 0.43614(5) 0.55986(11) 0.0385(6) Uani 1 1 d . . . . .
C68A C 0.5332(2) 0.40763(5) 0.59134(12) 0.0457(7) Uani 1 1 d . . . . .
H68D H 0.5296 0.4093 0.6342 0.068 Uiso 1 1 calc R U . . .
H68E H 0.4858 0.3931 0.5715 0.068 Uiso 1 1 calc R U . . .
H68F H 0.6009 0.4021 0.5887 0.068 Uiso 1 1 calc R U . . .
C69A C 0.5828(3) 0.45825(6) 0.59285(13) 0.0680(10) Uani 1 1 d . . . . .
H69D H 0.5680 0.4770 0.5735 0.102 Uiso 1 1 calc R U . . .
H69E H 0.5782 0.4595 0.6356 0.102 Uiso 1 1 calc R U . . .
H69F H 0.6503 0.4524 0.5905 0.102 Uiso 1 1 calc R U . . .
C70A C 0.4014(3) 0.44446(7) 0.56580(14) 0.0664(10) Uani 1 1 d . . . . .
H70D H 0.3832 0.4629 0.5457 0.100 Uiso 1 1 calc R U . . .
H70E H 0.3541 0.4298 0.5465 0.100 Uiso 1 1 calc R U . . .
H70F H 0.3996 0.4460 0.6089 0.100 Uiso 1 1 calc R U . . .
C71A C 0.58892(17) 0.44142(5) 0.14496(10) 0.0281(5) Uani 1 1 d . . . . .
C72A C 0.5908(2) 0.41616(5) 0.11290(11) 0.0355(6) Uani 1 1 d . . . . .
H72B H 0.5871 0.3984 0.1326 0.043 Uiso 1 1 calc R U . . .
C73A C 0.59803(19) 0.41662(5) 0.05261(11) 0.0350(6) Uani 1 1 d . . . . .
H73B H 0.5980 0.3991 0.0314 0.042 Uiso 1 1 calc R U . . .
C74A C 0.60531(18) 0.44214(5) 0.02212(10) 0.0300(5) Uani 1 1 d . . . . .
C75A C 0.60529(18) 0.46725(5) 0.05573(11) 0.0317(5) Uani 1 1 d . . . . .
H75B H 0.6114 0.4851 0.0366 0.038 Uiso 1 1 calc R U . . .
C76A C 0.59670(18) 0.46710(5) 0.11554(10) 0.0302(5) Uani 1 1 d . . . . .
H76B H 0.5961 0.4846 0.1367 0.036 Uiso 1 1 calc R U . . .
C77A C 0.61193(19) 0.44344(5) -0.04443(11) 0.0335(6) Uani 1 1 d . . . . .
C78A C 0.7125(2) 0.45638(6) -0.04912(12) 0.0429(7) Uani 1 1 d . . . . .
H78D H 0.7169 0.4572 -0.0919 0.064 Uiso 1 1 calc R U . . .
H78E H 0.7182 0.4757 -0.0320 0.064 Uiso 1 1 calc R U . . .
H78F H 0.7666 0.4445 -0.0264 0.064 Uiso 1 1 calc R U . . .
C79A C 0.6029(2) 0.41371(5) -0.07409(11) 0.0426(7) Uani 1 1 d . . . . .
H79D H 0.6075 0.4155 -0.1168 0.064 Uiso 1 1 calc R U . . .
H79E H 0.6569 0.4014 -0.0524 0.064 Uiso 1 1 calc R U . . .
H79F H 0.5385 0.4052 -0.0720 0.064 Uiso 1 1 calc R U . . .
C80A C 0.5269(2) 0.46215(5) -0.07994(11) 0.0404(6) Uani 1 1 d D . . . .
H80G H 0.5312 0.4630 -0.1228 0.061 Uiso 1 1 calc R U . . .
H80H H 0.4627 0.4539 -0.0769 0.061 Uiso 1 1 calc R U . . .
H80I H 0.5328 0.4815 -0.0628 0.061 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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N5 85.35(8) . . ?
N2 Ga1 N1 137.28(8) . . ?
N5 Ga1 N1 137.20(8) . . ?
N5A Ga1A N1A 135.97(8) . . ?
N5A Ga1A N2A 85.35(8) . . ?
N1A Ga1A N2A 138.65(8) . . ?
C12 N1 C1 106.09(18) . . ?
C12 N1 Ga1 127.37(15) . . ?
C1 N1 Ga1 126.50(14) . . ?
N3 N2 C61 113.73(17) . . ?
N3 N2 Ga1 111.28(14) . . ?
C61 N2 Ga1 134.90(14) . . ?
N4 N3 N2 116.07(18) . . ?
N3 N4 N5 116.07(18) . . ?
N4 N5 C71 114.27(17) . . ?
N4 N5 Ga1 111.23(14) . . ?
C71 N5 Ga1 134.11(15) . . ?
C1A N1A C12A 105.95(17) . . ?
C1A N1A Ga1A 126.79(15) . . ?
C12A N1A Ga1A 127.18(15) . . ?
N3A N2A C61A 113.49(17) . . ?
N3A N2A Ga1A 111.05(13) . . ?
C61A N2A Ga1A 135.16(15) . . ?
N4A N3A N2A 116.05(17) . . ?
N3A N4A N5A 116.13(17) . . ?
N4A N5A C71A 113.52(17) . . ?
N4A N5A Ga1A 111.41(13) . . ?
C71A N5A Ga1A 134.85(15) . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 N1 129.2(2) . . ?
C6 C1 N1 110.38(19) . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 C21 121.3(2) . . ?
C1 C2 C21 121.9(2) . . ?
C2 C3 C4 124.3(2) . . ?
C2 C3 H3B 117.8 . . ?
C4 C3 H3B 117.8 . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C13 123.2(2) . . ?
C3 C4 C13 119.3(2) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C7 132.6(2) . . ?
C1 C6 C7 106.68(19) . . ?
C8 C7 C12 120.6(2) . . ?
C8 C7 C6 132.8(2) . . ?
C12 C7 C6 106.59(18) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 118.0(2) . . ?
C8 C9 C17 121.7(2) . . ?
C10 C9 C17 120.2(2) . . ?
C11 C10 C9 124.0(2) . . ?
C11 C10 H10A 118.0 . . ?
C9 C10 H10A 118.0 . . ?
C10 C11 C12 116.7(2) . . ?
C10 C11 C41 121.8(2) . . ?
C12 C11 C41 121.3(2) . . ?
C11 C12 N1 129.0(2) . . ?
C11 C12 C7 120.8(2) . . ?
N1 C12 C7 110.25(19) . . ?
C16 C13 C14 109.1(2) . . ?
C16 C13 C4 112.0(2) . . ?
C14 C13 C4 111.0(2) . . ?
C16 C13 C15 108.4(2) . . ?
C14 C13 C15 108.0(2) . . ?
C4 C13 C15 108.2(2) . . ?
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 . . ?
C19B C17 C9 110.4(3) . . ?
C9 C17 C19 115.0(7) . . ?
C19B C17 C18B 108.3(3) . . ?
C9 C17 C18B 109.7(3) . . ?
C9 C17 C18 110.1(6) . . ?
C19 C17 C18 108.1(4) . . ?
C9 C17 C20 107.8(6) . . ?
C19 C17 C20 107.9(4) . . ?
C18 C17 C20 107.6(4) . . ?
C19B C17 C20B 109.9(4) . . ?
C9 C17 C20B 112.3(3) . . ?
C18B C17 C20B 106.1(3) . . ?
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 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22 C21 C34 120.3(2) . . ?
C22 C21 C2 118.7(2) . . ?
C34 C21 C2 121.0(2) . . ?
C21 C22 C23 121.9(2) . . ?
C21 C22 C27 119.6(2) . . ?
C23 C22 C27 118.4(2) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 121.9(3) . . ?
C25 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C28 C27 C26 122.3(2) . . ?
C28 C27 C22 119.9(2) . . ?
C26 C27 C22 117.8(2) . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 C35 119.5(2) . . ?
C27 C28 C35 120.0(2) . . ?
C28 C29 C30 122.3(2) . . ?
C28 C29 C34 119.7(2) . . ?
C30 C29 C34 118.0(2) . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 121.0(2) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 H33A 119.5 . . ?
C21 C34 C33 121.5(2) . . ?
C21 C34 C29 119.9(2) . . ?
C33 C34 C29 118.6(2) . . ?
C36 C35 C40 118.8(2) . . ?
C36 C35 C28 120.8(2) . . ?
C40 C35 C28 120.3(2) . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C35 120.1(3) . . ?
C39 C40 H40A 119.9 . . ?
C35 C40 H40A 119.9 . . ?
C42 C41 C54 119.6(2) . . ?
C42 C41 C11 120.9(2) . . ?
C54 C41 C11 119.5(2) . . ?
C41 C42 C43 121.2(2) . . ?
C41 C42 C47 120.1(2) . . ?
C43 C42 C47 118.6(2) . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C43 C44 C45 120.7(2) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
C45 C46 C47 121.1(2) . . ?
C45 C46 H46A 119.4 . . ?
C47 C46 H46A 119.4 . . ?
C48 C47 C46 121.8(2) . . ?
C48 C47 C42 120.1(2) . . ?
C46 C47 C42 118.1(2) . . ?
C47 C48 C49 120.1(2) . . ?
C47 C48 C55 119.8(2) . . ?
C49 C48 C55 120.0(2) . . ?
C48 C49 C50 121.4(2) . . ?
C48 C49 C54 120.0(2) . . ?
C50 C49 C54 118.6(2) . . ?
C51 C50 C49 121.2(2) . . ?
C51 C50 H50A 119.4 . . ?
C49 C50 H50A 119.4 . . ?
C50 C51 C52 120.3(3) . . ?
C50 C51 H51A 119.9 . . ?
C52 C51 H51A 119.9 . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52A 119.7 . . ?
C51 C52 H52A 119.7 . . ?
C52 C53 C54 121.0(2) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
C41 C54 C49 119.9(2) . . ?
C41 C54 C53 121.8(2) . . ?
C49 C54 C53 118.3(2) . . ?
C60 C55 C56 119.1(2) . . ?
C60 C55 C48 120.7(2) . . ?
C56 C55 C48 120.2(2) . . ?
C57 C56 C55 120.2(3) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 C58 120.3(3) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C59 C58 C57 119.6(2) . . ?
C59 C58 H58A 120.2 . . ?
C57 C58 H58A 120.2 . . ?
C58 C59 C60 120.4(3) . . ?
C58 C59 H59A 119.8 . . ?
C60 C59 H59A 119.8 . . ?
C59 C60 C55 120.4(2) . . ?
C59 C60 H60A 119.8 . . ?
C55 C60 H60A 119.8 . . ?
C62 C61 C66 118.4(2) . . ?
C62 C61 N2 122.3(2) . . ?
C66 C61 N2 119.23(19) . . ?
C61 C62 C63 120.8(2) . . ?
C61 C62 H62A 119.6 . . ?
C63 C62 H62A 119.6 . . ?
C62 C63 C64 121.9(2) . . ?
C62 C63 H63A 119.1 . . ?
C64 C63 H63A 119.1 . . ?
C63 C64 C65 116.0(2) . . ?
C63 C64 C67 123.4(2) . . ?
C65 C64 C67 120.5(2) . . ?
C66 C65 C64 122.7(2) . . ?
C66 C65 H65A 118.6 . . ?
C64 C65 H65A 118.6 . . ?
C65 C66 C61 120.2(2) . . ?
C65 C66 H66A 119.9 . . ?
C61 C66 H66A 119.9 . . ?
C64 C67 C70 109.6(2) . . ?
C64 C67 C68 112.0(2) . . ?
C70 C67 C68 108.6(2) . . ?
C64 C67 C69 109.0(2) . . ?
C70 C67 C69 108.9(2) . . ?
C68 C67 C69 108.7(2) . . ?
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 118.3(2) . . ?
C76 C71 N5 118.5(2) . . ?
C72 C71 N5 123.1(2) . . ?
C73 C72 C71 120.2(2) . . ?
C73 C72 H72A 119.9 . . ?
C71 C72 H72A 119.9 . . ?
C72 C73 C74 122.5(2) . . ?
C72 C73 H73A 118.8 . . ?
C74 C73 H73A 118.8 . . ?
C73 C74 C75 116.2(2) . . ?
C73 C74 C77 123.7(2) . . ?
C75 C74 C77 120.1(2) . . ?
C76 C75 C74 122.2(2) . . ?
C76 C75 H75A 118.9 . . ?
C74 C75 H75A 118.9 . . ?
C75 C76 C71 120.7(2) . . ?
C75 C76 H76A 119.6 . . ?
C71 C76 H76A 119.6 . . ?
C80B C77 C74 110.5(6) . . ?
C80B C77 C79 115.0(5) . . ?
C74 C77 C79 112.5(2) . . ?
C80B C77 C78 101.1(5) . . ?
C74 C77 C78 108.8(2) . . ?
C79 C77 C78 108.1(2) . . ?
C74 C77 C80 107.0(6) . . ?
C79 C77 C80 100.5(5) . . ?
C78 C77 C80 119.7(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 . . ?
C77 C80B H80D 109.5 . . ?
C77 C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C77 C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C2A C1A C6A 120.6(2) . . ?
C2A C1A N1A 128.5(2) . . ?
C6A C1A N1A 110.9(2) . . ?
C3A C2A C1A 116.9(2) . . ?
C3A C2A C21A 121.4(2) . . ?
C1A C2A C21A 121.6(2) . . ?
C2A C3A C4A 124.0(2) . . ?
C2A C3A H3AB 118.0 . . ?
C4A C3A H3AB 118.0 . . ?
C5A C4A C3A 117.5(2) . . ?
C5A C4A C13A 123.2(2) . . ?
C3A C4A C13A 119.2(2) . . ?
C6A C5A C4A 120.2(2) . . ?
C6A C5A H5AA 119.9 . . ?
C4A C5A H5AA 119.9 . . ?
C5A C6A C1A 120.6(2) . . ?
C5A C6A C7A 133.0(2) . . ?
C1A C6A C7A 106.40(19) . . ?
C8A C7A C12A 120.2(2) . . ?
C8A C7A C6A 133.1(2) . . ?
C12A C7A C6A 106.64(19) . . ?
C7A C8A C9A 120.6(2) . . ?
C7A C8A H8AA 119.7 . . ?
C9A C8A H8AA 119.7 . . ?
C8A C9A C10A 117.9(2) . . ?
C8A C9A C17A 119.5(2) . . ?
C10A C9A C17A 122.5(2) . . ?
C11A C10A C9A 123.4(2) . . ?
C11A C10A H10B 118.3 . . ?
C9A C10A H10B 118.3 . . ?
C12A C11A C10A 116.9(2) . . ?
C12A C11A C41A 121.0(2) . . ?
C10A C11A C41A 122.0(2) . . ?
C11A C12A C7A 121.0(2) . . ?
C11A C12A N1A 128.9(2) . . ?
C7A C12A N1A 110.11(19) . . ?
C16A C13A C15A 108.9(2) . . ?
C16A C13A C4A 112.1(2) . . ?
C15A C13A C4A 111.2(2) . . ?
C16A C13A C14A 108.1(2) . . ?
C15A C13A C14A 108.6(2) . . ?
C4A C13A C14A 107.7(2) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C19A C17A C20A 108.2(2) . . ?
C19A C17A C18A 108.3(2) . . ?
C20A C17A C18A 108.7(2) . . ?
C19A C17A C9A 108.6(2) . . ?
C20A C17A C9A 113.3(2) . . ?
C18A C17A C9A 109.6(2) . . ?
C17A C18A H18G 109.5 . . ?
C17A C18A H18H 109.5 . . ?
H18G C18A H18H 109.5 . . ?
C17A C18A H18I 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C17A C19A H19G 109.5 . . ?
C17A C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
C17A C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C17A C20A H20G 109.5 . . ?
C17A C20A H20H 109.5 . . ?
H20G C20A H20H 109.5 . . ?
C17A C20A H20I 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
C34A C21A C22A 120.3(2) . . ?
C34A C21A C2A 119.8(2) . . ?
C22A C21A C2A 119.8(2) . . ?
C21A C22A C23A 122.2(2) . . ?
C21A C22A C27A 119.4(2) . . ?
C23A C22A C27A 118.4(2) . . ?
C24A C23A C22A 120.9(2) . . ?
C24A C23A H23B 119.5 . . ?
C22A C23A H23B 119.5 . . ?
C23A C24A C25A 120.8(2) . . ?
C23A C24A H24B 119.6 . . ?
C25A C24A H24B 119.6 . . ?
C26A C25A C24A 120.4(2) . . ?
C26A C25A H25B 119.8 . . ?
C24A C25A H25B 119.8 . . ?
C25A C26A C27A 121.3(2) . . ?
C25A C26A H26B 119.4 . . ?
C27A C26A H26B 119.4 . . ?
C28A C27A C26A 121.5(2) . . ?
C28A C27A C22A 120.2(2) . . ?
C26A C27A C22A 118.2(2) . . ?
C29A C28A C27A 120.3(2) . . ?
C29A C28A C35A 119.4(2) . . ?
C27A C28A C35A 120.3(2) . . ?
C28A C29A C30A 122.2(2) . . ?
C28A C29A C34A 119.8(2) . . ?
C30A C29A C34A 117.9(2) . . ?
C31A C30A C29A 121.4(2) . . ?
C31A C30A H30B 119.3 . . ?
C29A C30A H30B 119.3 . . ?
C30A C31A C32A 120.4(2) . . ?
C30A C31A H31B 119.8 . . ?
C32A C31A H31B 119.8 . . ?
C33A C32A C31A 120.7(2) . . ?
C33A C32A H32B 119.7 . . ?
C31A C32A H32B 119.7 . . ?
C32A C33A C34A 120.7(2) . . ?
C32A C33A H33B 119.7 . . ?
C34A C33A H33B 119.7 . . ?
C21A C34A C33A 121.3(2) . . ?
C21A C34A C29A 119.8(2) . . ?
C33A C34A C29A 118.7(2) . . ?
C40A C35A C36A 118.8(2) . . ?
C40A C35A C28A 120.6(2) . . ?
C36A C35A C28A 120.6(2) . . ?
C37A C36A C35A 120.2(2) . . ?
C37A C36A H36B 119.9 . . ?
C35A C36A H36B 119.9 . . ?
C38A C37A C36A 120.8(3) . . ?
C38A C37A H37B 119.6 . . ?
C36A C37A H37B 119.6 . . ?
C37A C38A C39A 119.6(2) . . ?
C37A C38A H38B 120.2 . . ?
C39A C38A H38B 120.2 . . ?
C38A C39A C40A 119.8(2) . . ?
C38A C39A H39B 120.1 . . ?
C40A C39A H39B 120.1 . . ?
C35A C40A C39A 120.8(2) . . ?
C35A C40A H40B 119.6 . . ?
C39A C40A H40B 119.6 . . ?
C42A C41A C54A 119.9(2) . . ?
C42A C41A C11A 120.9(2) . . ?
C54A C41A C11A 119.3(2) . . ?
C41A C42A C43A 121.5(2) . . ?
C41A C42A C47A 120.1(2) . . ?
C43A C42A C47A 118.4(2) . . ?
C44A C43A C42A 121.0(2) . . ?
C44A C43A H43B 119.5 . . ?
C42A C43A H43B 119.5 . . ?
C43A C44A C45A 120.5(2) . . ?
C43A C44A H44B 119.8 . . ?
C45A C44A H44B 119.8 . . ?
C46A C45A C44A 120.6(2) . . ?
C46A C45A H45B 119.7 . . ?
C44A C45A H45B 119.7 . . ?
C45A C46A C47A 121.5(2) . . ?
C45A C46A H46B 119.3 . . ?
C47A C46A H46B 119.3 . . ?
C48A C47A C46A 122.0(2) . . ?
C48A C47A C42A 120.0(2) . . ?
C46A C47A C42A 118.1(2) . . ?
C47A C48A C49A 120.1(2) . . ?
C47A C48A C55A 120.2(2) . . ?
C49A C48A C55A 119.7(2) . . ?
C48A C49A C50A 122.1(2) . . ?
C48A C49A C54A 120.4(2) . . ?
C50A C49A C54A 117.5(2) . . ?
C51A C50A C49A 121.8(2) . . ?
C51A C50A H50B 119.1 . . ?
C49A C50A H50B 119.1 . . ?
C50A C51A C52A 120.3(2) . . ?
C50A C51A H51B 119.9 . . ?
C52A C51A H51B 119.9 . . ?
C53A C52A C51A 120.2(2) . . ?
C53A C52A H52B 119.9 . . ?
C51A C52A H52B 119.9 . . ?
C52A C53A C54A 121.1(2) . . ?
C52A C53A H53B 119.5 . . ?
C54A C53A H53B 119.5 . . ?
C41A C54A C53A 121.6(2) . . ?
C41A C54A C49A 119.4(2) . . ?
C53A C54A C49A 119.0(2) . . ?
C56A C55A C60A 118.0(2) . . ?
C56A C55A C48A 121.4(2) . . ?
C60A C55A C48A 120.6(2) . . ?
C55A C56A C57A 121.0(3) . . ?
C55A C56A H56B 119.5 . . ?
C57A C56A H56B 119.5 . . ?
C58A C57A C56A 120.6(3) . . ?
C58A C57A H57B 119.7 . . ?
C56A C57A H57B 119.7 . . ?
C59A C58A C57A 119.1(3) . . ?
C59A C58A H58B 120.4 . . ?
C57A C58A H58B 120.4 . . ?
C58A C59A C60A 120.8(3) . . ?
C58A C59A H59B 119.6 . . ?
C60A C59A H59B 119.6 . . ?
C59A C60A C55A 120.5(3) . . ?
C59A C60A H60B 119.8 . . ?
C55A C60A H60B 119.8 . . ?
C62A C61A C66A 118.5(2) . . ?
C62A C61A N2A 122.8(2) . . ?
C66A C61A N2A 118.6(2) . . ?
C63A C62A C61A 119.8(2) . . ?
C63A C62A H62B 120.1 . . ?
C61A C62A H62B 120.1 . . ?
C62A C63A C64A 122.6(2) . . ?
C62A C63A H63B 118.7 . . ?
C64A C63A H63B 118.7 . . ?
C63A C64A C65A 116.4(2) . . ?
C63A C64A C67A 123.5(2) . . ?
C65A C64A C67A 120.1(2) . . ?
C66A C65A C64A 122.1(2) . . ?
C66A C65A H65B 118.9 . . ?
C64A C65A H65B 118.9 . . ?
C65A C66A C61A 120.5(2) . . ?
C65A C66A H66B 119.8 . . ?
C61A C66A H66B 119.8 . . ?
C68A C67A C64A 113.1(2) . . ?
C68A C67A C69A 107.6(2) . . ?
C64A C67A C69A 109.1(2) . . ?
C68A C67A C70A 108.1(2) . . ?
C64A C67A C70A 109.1(2) . . ?
C69A C67A C70A 109.8(3) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67A C70A H70D 109.5 . . ?
C67A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C67A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C76A C71A C72A 118.5(2) . . ?
C76A C71A N5A 119.6(2) . . ?
C72A C71A N5A 121.9(2) . . ?
C73A C72A C71A 120.7(2) . . ?
C73A C72A H72B 119.6 . . ?
C71A C72A H72B 119.6 . . ?
C72A C73A C74A 121.7(2) . . ?
C72A C73A H73B 119.1 . . ?
C74A C73A H73B 119.1 . . ?
C73A C74A C75A 116.5(2) . . ?
C73A C74A C77A 123.1(2) . . ?
C75A C74A C77A 120.4(2) . . ?
C76A C75A C74A 122.4(2) . . ?
C76A C75A H75B 118.8 . . ?
C74A C75A H75B 118.8 . . ?
C75A C76A C71A 120.2(2) . . ?
C75A C76A H76B 119.9 . . ?
C71A C76A H76B 119.9 . . ?
C74A C77A C78A 109.4(2) . . ?
C74A C77A C79A 112.03(19) . . ?
C78A C77A C79A 108.5(2) . . ?
C74A C77A C80A 109.47(19) . . ?
C78A C77A C80A 109.5(2) . . ?
C79A C77A C80A 108.0(2) . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77A C79A H79D 109.5 . . ?
C77A C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C77A C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77A C80A H80G 109.5 . . ?
C77A C80A H80H 109.5 . . ?
H80G C80A H80H 109.5 . . ?
C77A C80A H80I 109.5 . . ?
H80G C80A H80I 109.5 . . ?
H80H C80A H80I 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 N2 1.8317(18) . ?
Ga1 N5 1.8359(18) . ?
Ga1 N1 1.8450(18) . ?
Ga1A N5A 1.8310(18) . ?
Ga1A N1A 1.8407(18) . ?
Ga1A N2A 1.8426(18) . ?
N1 C12 1.403(3) . ?
N1 C1 1.407(3) . ?
N2 N3 1.388(2) . ?
N2 C61 1.418(3) . ?
N3 N4 1.267(3) . ?
N4 N5 1.386(2) . ?
N5 C71 1.412(3) . ?
N1A C1A 1.408(3) . ?
N1A C12A 1.416(3) . ?
N2A N3A 1.387(2) . ?
N2A C61A 1.413(3) . ?
N3A N4A 1.270(3) . ?
N4A N5A 1.386(2) . ?
N5A C71A 1.419(3) . ?
C1 C2 1.404(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.386(3) . ?
C2 C21 1.490(3) . ?
C3 C4 1.406(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.388(3) . ?
C4 C13 1.532(3) . ?
C5 C6 1.395(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.440(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.411(3) . ?
C8 C9 1.391(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.405(3) . ?
C9 C17 1.527(3) . ?
C10 C11 1.390(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.402(3) . ?
C11 C41 1.491(3) . ?
C13 C16 1.517(4) . ?
C13 C14 1.526(4) . ?
C13 C15 1.538(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 C19B 1.512(5) . ?
C17 C19 1.532(6) . ?
C17 C18B 1.534(5) . ?
C17 C18 1.535(6) . ?
C17 C20 1.539(6) . ?
C17 C20B 1.544(5) . ?
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 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C22 1.405(3) . ?
C21 C34 1.412(3) . ?
C22 C23 1.425(3) . ?
C22 C27 1.437(3) . ?
C23 C24 1.353(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.417(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.350(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.424(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.407(3) . ?
C28 C29 1.402(3) . ?
C28 C35 1.501(3) . ?
C29 C30 1.432(3) . ?
C29 C34 1.433(3) . ?
C30 C31 1.359(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.414(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.354(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.433(3) . ?
C33 H33A 0.9500 . ?
C35 C36 1.383(4) . ?
C35 C40 1.389(4) . ?
C36 C37 1.383(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.374(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.376(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.387(4) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.413(3) . ?
C41 C54 1.414(3) . ?
C42 C43 1.429(3) . ?
C42 C47 1.432(3) . ?
C43 C44 1.357(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.409(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.355(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.432(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.400(3) . ?
C48 C49 1.411(3) . ?
C48 C55 1.495(3) . ?
C49 C50 1.426(3) . ?
C49 C54 1.431(3) . ?
C50 C51 1.363(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.415(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.358(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.435(3) . ?
C53 H53A 0.9500 . ?
C55 C60 1.389(3) . ?
C55 C56 1.390(3) . ?
C56 C57 1.384(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.385(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.377(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.385(3) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.382(3) . ?
C61 C66 1.392(3) . ?
C62 C63 1.386(3) . ?
C62 H62A 0.9500 . ?
C63 C64 1.395(3) . ?
C63 H63A 0.9500 . ?
C64 C65 1.397(3) . ?
C64 C67 1.526(3) . ?
C65 C66 1.376(3) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C70 1.532(4) . ?
C67 C68 1.533(3) . ?
C67 C69 1.540(3) . ?
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 1.390(3) . ?
C71 C72 1.394(3) . ?
C72 C73 1.381(3) . ?
C72 H72A 0.9500 . ?
C73 C74 1.392(3) . ?
C73 H73A 0.9500 . ?
C74 C75 1.401(3) . ?
C74 C77 1.525(3) . ?
C75 C76 1.372(3) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 C80B 1.483(11) . ?
C77 C79 1.525(4) . ?
C77 C78 1.550(5) . ?
C77 C80 1.662(11) . ?
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 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C1A C2A 1.400(3) . ?
C1A C6A 1.405(3) . ?
C2A C3A 1.384(3) . ?
C2A C21A 1.489(3) . ?
C3A C4A 1.407(3) . ?
C3A H3AB 0.9500 . ?
C4A C5A 1.393(3) . ?
C4A C13A 1.532(3) . ?
C5A C6A 1.391(3) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.453(3) . ?
C7A C8A 1.389(3) . ?
C7A C12A 1.413(3) . ?
C8A C9A 1.391(3) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.408(3) . ?
C9A C17A 1.536(3) . ?
C10A C11A 1.400(3) . ?
C10A H10B 0.9500 . ?
C11A C12A 1.397(3) . ?
C11A C41A 1.496(3) . ?
C13A C16A 1.518(4) . ?
C13A C15A 1.529(4) . ?
C13A C14A 1.543(4) . ?
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 . ?
C17A C19A 1.520(4) . ?
C17A C20A 1.529(4) . ?
C17A C18A 1.532(4) . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C20A H20G 0.9800 . ?
C20A H20H 0.9800 . ?
C20A H20I 0.9800 . ?
C21A C34A 1.410(3) . ?
C21A C22A 1.410(3) . ?
C22A C23A 1.428(3) . ?
C22A C27A 1.434(3) . ?
C23A C24A 1.356(3) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.411(4) . ?
C24A H24B 0.9500 . ?
C25A C26A 1.354(4) . ?
C25A H25B 0.9500 . ?
C26A C27A 1.430(3) . ?
C26A H26B 0.9500 . ?
C27A C28A 1.405(3) . ?
C28A C29A 1.403(3) . ?
C28A C35A 1.497(3) . ?
C29A C30A 1.428(3) . ?
C29A C34A 1.435(3) . ?
C30A C31A 1.358(4) . ?
C30A H30B 0.9500 . ?
C31A C32A 1.412(4) . ?
C31A H31B 0.9500 . ?
C32A C33A 1.362(4) . ?
C32A H32B 0.9500 . ?
C33A C34A 1.430(3) . ?
C33A H33B 0.9500 . ?
C35A C40A 1.381(3) . ?
C35A C36A 1.386(4) . ?
C36A C37A 1.384(4) . ?
C36A H36B 0.9500 . ?
C37A C38A 1.372(4) . ?
C37A H37B 0.9500 . ?
C38A C39A 1.378(4) . ?
C38A H38B 0.9500 . ?
C39A C40A 1.390(3) . ?
C39A H39B 0.9500 . ?
C40A H40B 0.9500 . ?
C41A C42A 1.409(3) . ?
C41A C54A 1.419(3) . ?
C42A C43A 1.434(3) . ?
C42A C47A 1.438(3) . ?
C43A C44A 1.362(3) . ?
C43A H43B 0.9500 . ?
C44A C45A 1.415(4) . ?
C44A H44B 0.9500 . ?
C45A C46A 1.352(4) . ?
C45A H45B 0.9500 . ?
C46A C47A 1.434(3) . ?
C46A H46B 0.9500 . ?
C47A C48A 1.403(3) . ?
C48A C49A 1.407(3) . ?
C48A C55A 1.497(3) . ?
C49A C50A 1.424(3) . ?
C49A C54A 1.436(3) . ?
C50A C51A 1.361(4) . ?
C50A H50B 0.9500 . ?
C51A C52A 1.413(4) . ?
C51A H51B 0.9500 . ?
C52A C53A 1.362(3) . ?
C52A H52B 0.9500 . ?
C53A C54A 1.424(3) . ?
C53A H53B 0.9500 . ?
C55A C56A 1.379(4) . ?
C55A C60A 1.391(4) . ?
C56A C57A 1.384(4) . ?
C56A H56B 0.9500 . ?
C57A C58A 1.375(4) . ?
C57A H57B 0.9500 . ?
C58A C59A 1.366(4) . ?
C58A H58B 0.9500 . ?
C59A C60A 1.388(4) . ?
C59A H59B 0.9500 . ?
C60A H60B 0.9500 . ?
C61A C62A 1.391(3) . ?
C61A C66A 1.394(3) . ?
C62A C63A 1.387(3) . ?
C62A H62B 0.9500 . ?
C63A C64A 1.389(3) . ?
C63A H63B 0.9500 . ?
C64A C65A 1.396(3) . ?
C64A C67A 1.525(3) . ?
C65A C66A 1.377(3) . ?
C65A H65B 0.9500 . ?
C66A H66B 0.9500 . ?
C67A C68A 1.517(3) . ?
C67A C69A 1.537(4) . ?
C67A C70A 1.541(4) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A C76A 1.388(3) . ?
C71A C72A 1.389(3) . ?
C72A C73A 1.383(3) . ?
C72A H72B 0.9500 . ?
C73A C74A 1.392(3) . ?
C73A H73B 0.9500 . ?
C74A C75A 1.398(3) . ?
C74A C77A 1.522(3) . ?
C75A C76A 1.377(3) . ?
C75A H75B 0.9500 . ?
C76A H76B 0.9500 . ?
C77A C78A 1.533(4) . ?
C77A C79A 1.537(3) . ?
C77A C80A 1.538(3) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80G 0.9800 . ?
C80A H80H 0.9800 . ?
C80A H80I 0.9800 . ?
