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#$Date: 2024-12-06 20:31:41 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715800.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_7715800
loop_
_publ_author_name
'Bühler, Raphael'
'Weininger, Richard J. J.'
'Stephan, Johannes'
'Muhr, Maximilian'
'Bock, Balasai M.-T.'
'Gemel, Christian'
'Fischer, Roland A.'
_publ_section_title
;
 Homoleptic hexa- and penta-coordinated gallium(I) amide complexes of
 ruthenium and molybdenum.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17162
_journal_page_last               17168
_journal_paper_doi               10.1039/d4dt00823e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C54 H108 Ga6 Mo N6'
_chemical_formula_weight         1355.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
FinalCif V106 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9295(18)
_cell_length_b                   21.9030(15)
_cell_length_c                   24.2260(15)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.398
_cell_measurement_theta_min      2.405
_cell_volume                     12819.0(15)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 && APEX4 2022.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics
;Mercury (Macrae, 2008), PLATON
(Spek, 2011)
;
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2015), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.5
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            776202
_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         26.413
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'IMS microsource'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.709
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.278
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         26306
_refine_ls_number_restraints     739
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0164P)²+12.2342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23435
_reflns_number_total             26306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00823e2.cif
_cod_data_source_block           mo_BueRa30_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715799--7715800.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715800
_diffrn_measurement_ambient_temperature_make 'Oxford Cryostream'
_shelx_shelxl_version_number     2019/1
_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.
;
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
Mo1 Mo 0.38238(2) 0.74227(2) 0.23060(2) 0.01366(3) Uani 1 1 d . . . . .
Mo2 Mo 0.11461(2) 0.23662(2) 0.34993(2) 0.01461(3) Uani 1 1 d . . . . .
Ga1 Ga 0.32971(2) 0.72828(2) 0.28718(2) 0.01931(4) Uani 1 1 d . . . . .
Ga2 Ga 0.32465(2) 0.67490(2) 0.15029(2) 0.02012(4) Uani 1 1 d D . . . .
Ga3 Ga 0.45061(2) 0.74184(2) 0.19234(2) 0.01487(4) Uani 1 1 d . . . . .
Ga4 Ga 0.43058(2) 0.81839(2) 0.30507(2) 0.01559(4) Uani 1 1 d . . . . .
Ga5 Ga 0.32948(2) 0.82742(2) 0.17237(2) 0.01659(4) Uani 1 1 d . . . . .
Ga6 Ga 0.43626(2) 0.66305(2) 0.29688(2) 0.01627(4) Uani 1 1 d . . . . .
Ga7 Ga 0.17039(2) 0.31657(2) 0.33955(2) 0.01780(4) Uani 1 1 d . . . . .
Ga8 Ga 0.05019(2) 0.23283(2) 0.24396(2) 0.01641(4) Uani 1 1 d . . . . .
Ga9 Ga 0.06052(2) 0.15865(2) 0.36589(2) 0.01725(4) Uani 1 1 d . . . . .
Ga10 Ga 0.17637(2) 0.22566(2) 0.45628(2) 0.02001(4) Uani 1 1 d . . . . .
Ga11 Ga 0.16747(2) 0.16462(2) 0.32425(2) 0.01861(4) Uani 1 1 d . . . . .
Ga12 Ga 0.06146(2) 0.31313(2) 0.36953(2) 0.01758(4) Uani 1 1 d . . . . .
N1 N 0.29434(6) 0.72121(8) 0.33751(7) 0.0263(3) Uani 1 1 d . . . . .
N3 N 0.50659(6) 0.73802(6) 0.16701(7) 0.0174(3) Uani 1 1 d . . . . .
N4 N 0.46444(6) 0.87955(7) 0.36181(7) 0.0194(3) Uani 1 1 d . . . . .
N5 N 0.28979(6) 0.89690(7) 0.13216(7) 0.0201(3) Uani 1 1 d . . . . .
N6 N 0.47526(6) 0.60219(6) 0.35206(7) 0.0192(3) Uani 1 1 d . . . . .
N7 N 0.21475(6) 0.37883(7) 0.33388(7) 0.0249(3) Uani 1 1 d . . . . .
N8 N 0.00095(6) 0.22435(7) 0.16147(7) 0.0215(3) Uani 1 1 d . . . . .
N9 N 0.01804(6) 0.09709(7) 0.37621(7) 0.0237(3) Uani 1 1 d . . . . .
N10 N 0.22489(7) 0.21346(8) 0.53826(7) 0.0297(4) Uani 1 1 d . . . . .
N12 N 0.01959(6) 0.37220(7) 0.38440(7) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.23537(9) 0.73903(12) 0.31267(10) 0.0377(5) Uani 1 1 d . . . . .
C2 C 0.22532(10) 0.77367(12) 0.36204(11) 0.0444(6) Uani 1 1 d . . . . .
H2A H 0.243627 0.814038 0.368915 0.053 Uiso 1 1 calc R U . . .
H2B H 0.185091 0.780681 0.346790 0.053 Uiso 1 1 calc R U . . .
C3 C 0.24697(10) 0.73964(12) 0.42285(11) 0.0421(6) Uani 1 1 d . . . . .
H3A H 0.226736 0.700635 0.417299 0.051 Uiso 1 1 calc R U . . .
H3B H 0.241021 0.764449 0.453562 0.051 Uiso 1 1 calc R U . . .
C4 C 0.30852(9) 0.72711(10) 0.44553(9) 0.0339(5) Uani 1 1 d . . . . .
H4A H 0.322256 0.703565 0.484364 0.041 Uiso 1 1 calc R U . . .
H4B H 0.328707 0.766428 0.454504 0.041 Uiso 1 1 calc R U . . .
C5 C 0.32101(8) 0.69143(9) 0.39859(8) 0.0256(4) Uani 1 1 d . . . . .
C6 C 0.22264(10) 0.78276(14) 0.25888(11) 0.0521(7) Uani 1 1 d . . . . .
H6A H 0.184035 0.796219 0.242405 0.078 Uiso 1 1 calc R U . . .
H6B H 0.228561 0.761795 0.226543 0.078 Uiso 1 1 calc R U . . .
H6C H 0.247180 0.818304 0.273221 0.078 Uiso 1 1 calc R U . . .
C7 C 0.19534(9) 0.68477(14) 0.28765(12) 0.0545(7) Uani 1 1 d . . . . .
H7A H 0.157326 0.699981 0.265770 0.082 Uiso 1 1 calc R U . . .
H7B H 0.198428 0.658743 0.321925 0.082 Uiso 1 1 calc R U . . .
H7C H 0.204756 0.661015 0.259309 0.082 Uiso 1 1 calc R U . . .
C8 C 0.38354(8) 0.69198(10) 0.42046(9) 0.0307(4) Uani 1 1 d . . . . .
H8A H 0.402001 0.675794 0.462440 0.046 Uiso 1 1 calc R U . . .
H8B H 0.395957 0.733939 0.419926 0.046 Uiso 1 1 calc R U . . .
H8C H 0.392833 0.666552 0.393050 0.046 Uiso 1 1 calc R U . . .
C9 C 0.30443(10) 0.62397(10) 0.39771(11) 0.0401(5) Uani 1 1 d . . . . .
H9A H 0.328994 0.604630 0.436808 0.060 Uiso 1 1 calc R U . . .
H9B H 0.307645 0.602779 0.363811 0.060 Uiso 1 1 calc R U . . .
H9C H 0.266099 0.621596 0.391963 0.060 Uiso 1 1 calc R U . . .
N2 N 0.27960(7) 0.62157(8) 0.08901(8) 0.0349(4) Uani 0.664(6) 1 d D U P A 1
C10 C 0.3029(11) 0.5847(11) 0.0551(11) 0.0364(10) Uani 0.664(6) 1 d . U P A 1
C11 C 0.2653(2) 0.5913(3) -0.0148(2) 0.0575(11) Uani 0.664(6) 1 d . U P A 1
H11A H 0.266396 0.634142 -0.027383 0.069 Uiso 0.664(6) 1 calc R U P A 1
H11B H 0.279534 0.564952 -0.037783 0.069 Uiso 0.664(6) 1 calc R U P A 1
C12 C 0.20507(18) 0.5736(3) -0.0316(2) 0.0659(12) Uani 0.664(6) 1 d . U P A 1
H12A H 0.181951 0.576998 -0.076578 0.079 Uiso 0.664(6) 1 calc R U P A 1
H12B H 0.203153 0.531120 -0.018832 0.079 Uiso 0.664(6) 1 calc R U P A 1
C13 C 0.18584(19) 0.6161(2) 0.0011(3) 0.0626(12) Uani 0.664(6) 1 d . U P A 1
H13A H 0.146786 0.606624 -0.009114 0.075 Uiso 0.664(6) 1 calc R U P A 1
H13B H 0.187099 0.658064 -0.013345 0.075 Uiso 0.664(6) 1 calc R U P A 1
C14 C 0.2206(2) 0.6138(3) 0.0722(3) 0.0454(10) Uani 0.664(6) 1 d . U P A 1
C15 C 0.3611(2) 0.6059(3) 0.0684(3) 0.0413(12) Uani 0.664(6) 1 d . U P A 1
H15A H 0.375016 0.581172 0.044519 0.062 Uiso 0.664(6) 1 calc R U P A 1
H15B H 0.385568 0.601152 0.112365 0.062 Uiso 0.664(6) 1 calc R U P A 1
H15C H 0.359954 0.648909 0.056808 0.062 Uiso 0.664(6) 1 calc R U P A 1
C16 C 0.3103(3) 0.5173(3) 0.0706(3) 0.0547(13) Uani 0.664(6) 1 d . U P A 1
H16A H 0.334648 0.499190 0.054657 0.082 Uiso 0.664(6) 1 calc R U P A 1
H16B H 0.274211 0.496940 0.051942 0.082 Uiso 0.664(6) 1 calc R U P A 1
H16C H 0.326916 0.512129 0.115415 0.082 Uiso 0.664(6) 1 calc R U P A 1
C17 C 0.2010(2) 0.6722(3) 0.0926(3) 0.0661(16) Uani 0.664(6) 1 d . U P A 1
H17A H 0.161698 0.668300 0.082728 0.099 Uiso 0.664(6) 1 calc R U P A 1
H17B H 0.206200 0.707611 0.070952 0.099 Uiso 0.664(6) 1 calc R U P A 1
H17C H 0.222638 0.677838 0.137081 0.099 Uiso 0.664(6) 1 calc R U P A 1
C18 C 0.2073(2) 0.5550(3) 0.0960(3) 0.0683(14) Uani 0.664(6) 1 d . U P A 1
H18A H 0.167733 0.554073 0.085610 0.102 Uiso 0.664(6) 1 calc R U P A 1
H18B H 0.229035 0.552911 0.140731 0.102 Uiso 0.664(6) 1 calc R U P A 1
H18C H 0.216390 0.520096 0.076862 0.102 Uiso 0.664(6) 1 calc R U P A 1
N2A N 0.27960(7) 0.62157(8) 0.08901(8) 0.0349(4) Uani 0.336(6) 1 d D U P A 2
C10A C 0.302(2) 0.584(2) 0.055(2) 0.0370(18) Uani 0.336(6) 1 d . U P A 2
C11A C 0.2620(5) 0.5657(5) -0.0058(5) 0.064(2) Uani 0.336(6) 1 d . U P A 2
H11C H 0.278599 0.534945 -0.022701 0.077 Uiso 0.336(6) 1 calc R U P A 2
H11D H 0.251095 0.601578 -0.033557 0.077 Uiso 0.336(6) 1 calc R U P A 2
C12A C 0.2077(4) 0.5369(6) -0.0018(5) 0.073(2) Uani 0.336(6) 1 d . U P A 2
H12C H 0.218161 0.501218 0.026113 0.088 Uiso 0.336(6) 1 calc R U P A 2
H12D H 0.179698 0.523969 -0.043000 0.088 Uiso 0.336(6) 1 calc R U P A 2
C13A C 0.1823(4) 0.5951(6) 0.0266(5) 0.062(2) Uani 0.336(6) 1 d . U P A 2
H13C H 0.176649 0.632577 0.001704 0.074 Uiso 0.336(6) 1 calc R U P A 2
H13D H 0.146523 0.583148 0.025772 0.074 Uiso 0.336(6) 1 calc R U P A 2
C14A C 0.2248(5) 0.6056(6) 0.0911(4) 0.0411(16) Uani 0.336(6) 1 d . U P A 2
C15A C 0.3473(5) 0.6245(6) 0.0523(5) 0.044(2) Uani 0.336(6) 1 d . U P A 2
H15D H 0.363682 0.603996 0.028385 0.067 Uiso 0.336(6) 1 calc R U P A 2
H15E H 0.376072 0.632194 0.094145 0.067 Uiso 0.336(6) 1 calc R U P A 2
H15F H 0.331011 0.663437 0.032686 0.067 Uiso 0.336(6) 1 calc R U P A 2
C16A C 0.3266(5) 0.5244(5) 0.0967(5) 0.053(2) Uani 0.336(6) 1 d . U P A 2
H16D H 0.343453 0.497756 0.077192 0.080 Uiso 0.336(6) 1 calc R U P A 2
H16E H 0.296690 0.502485 0.100818 0.080 Uiso 0.336(6) 1 calc R U P A 2
H16F H 0.354670 0.536638 0.137499 0.080 Uiso 0.336(6) 1 calc R U P A 2
C17A C 0.2094(4) 0.6519(5) 0.1238(5) 0.055(2) Uani 0.336(6) 1 d . U P A 2
H17D H 0.169384 0.650146 0.110636 0.082 Uiso 0.336(6) 1 calc R U P A 2
H17E H 0.219370 0.692309 0.114551 0.082 Uiso 0.336(6) 1 calc R U P A 2
H17F H 0.229049 0.644285 0.168144 0.082 Uiso 0.336(6) 1 calc R U P A 2
C18A C 0.2292(4) 0.5579(6) 0.1343(6) 0.070(3) Uani 0.336(6) 1 d . U P A 2
H18D H 0.193717 0.553577 0.136138 0.105 Uiso 0.336(6) 1 calc R U P A 2
H18E H 0.258137 0.568533 0.175132 0.105 Uiso 0.336(6) 1 calc R U P A 2
H18F H 0.238611 0.519306 0.120779 0.105 Uiso 0.336(6) 1 calc R U P A 2
C19 C 0.51820(7) 0.79215(8) 0.13789(8) 0.0196(4) Uani 1 1 d . . . . .
C20 C 0.52709(8) 0.77282(9) 0.08185(9) 0.0272(4) Uani 1 1 d . . . . .
H20A H 0.491310 0.759234 0.048595 0.033 Uiso 1 1 calc R U . . .
H20B H 0.539732 0.808635 0.066550 0.033 Uiso 1 1 calc R U . . .
C21 C 0.56921(9) 0.72171(9) 0.09642(9) 0.0298(4) Uani 1 1 d . . . . .
H21A H 0.606124 0.736057 0.126670 0.036 Uiso 1 1 calc R U . . .
H21B H 0.571854 0.709207 0.058538 0.036 Uiso 1 1 calc R U . . .
C22 C 0.55100(8) 0.66763(9) 0.12271(9) 0.0251(4) Uani 1 1 d . . . . .
H22A H 0.579100 0.634881 0.133592 0.030 Uiso 1 1 calc R U . . .
H22B H 0.515711 0.651432 0.090653 0.030 Uiso 1 1 calc R U . . .
C23 C 0.54311(7) 0.68420(8) 0.17998(8) 0.0185(3) Uani 1 1 d . . . . .
C24 C 0.46758(8) 0.83436(9) 0.11477(9) 0.0269(4) Uani 1 1 d . . . . .
H24A H 0.472927 0.868209 0.091493 0.040 Uiso 1 1 calc R U . . .
H24B H 0.463018 0.850562 0.149964 0.040 Uiso 1 1 calc R U . . .
H24C H 0.434433 0.811269 0.088080 0.040 Uiso 1 1 calc R U . . .
C25 C 0.56786(8) 0.82959(8) 0.18306(9) 0.0255(4) Uani 1 1 d . . . . .
H25A H 0.570468 0.867667 0.163256 0.038 Uiso 1 1 calc R U . . .
H25B H 0.601931 0.805910 0.194889 0.038 Uiso 1 1 calc R U . . .
H25C H 0.562843 0.839046 0.219814 0.038 Uiso 1 1 calc R U . . .
C26 C 0.51522(8) 0.62998(8) 0.19461(9) 0.0241(4) Uani 1 1 d . . . . .
H26A H 0.537459 0.593127 0.199685 0.036 Uiso 1 1 calc R U . . .
H26B H 0.478207 0.623952 0.160796 0.036 Uiso 1 1 calc R U . . .
H26C H 0.512097 0.638092 0.232742 0.036 Uiso 1 1 calc R U . . .
C27 C 0.59985(8) 0.69257(9) 0.23643(9) 0.0273(4) Uani 1 1 d . . . . .
H27A H 0.618156 0.652832 0.248911 0.041 Uiso 1 1 calc R U . . .
H27B H 0.594346 0.710234 0.270483 0.041 Uiso 1 1 calc R U . . .
H27C H 0.623001 0.719955 0.225650 0.041 Uiso 1 1 calc R U . . .
C28 C 0.43591(8) 0.90769(9) 0.39572(8) 0.0245(4) Uani 1 1 d . . . . .
C29 C 0.44225(9) 0.97736(9) 0.39691(9) 0.0314(5) Uani 1 1 d . . . . .
H29A H 0.419117 0.993657 0.355205 0.038 Uiso 1 1 calc R U . . .
H29B H 0.428324 0.994850 0.425096 0.038 Uiso 1 1 calc R U . . .
C30 C 0.50149(9) 0.99782(9) 0.41740(9) 0.0325(5) Uani 1 1 d . . . . .
H30A H 0.524339 0.985431 0.460640 0.039 Uiso 1 1 calc R U . . .
H30B H 0.502906 1.042868 0.415028 0.039 Uiso 1 1 calc R U . . .
C31 C 0.52428(9) 0.96906(9) 0.37626(9) 0.0309(4) Uani 1 1 d . . . . .
H31A H 0.563313 0.981763 0.390591 0.037 Uiso 1 1 calc R U . . .
H31B H 0.503015 0.984301 0.333717 0.037 Uiso 1 1 calc R U . . .
C32 C 0.52130(7) 0.89904(8) 0.37603(8) 0.0220(4) Uani 1 1 d . . . . .
C33 C 0.37425(9) 0.89261(11) 0.36199(10) 0.0384(5) Uani 1 1 d . . . . .
H33A H 0.354416 0.914032 0.381744 0.058 Uiso 1 1 calc R U . . .
H33B H 0.369018 0.848488 0.363617 0.058 Uiso 1 1 calc R U . . .
H33C H 0.359781 0.905646 0.318976 0.058 Uiso 1 1 calc R U . . .
C34 C 0.45670(9) 0.88248(9) 0.46152(9) 0.0316(5) Uani 1 1 d . . . . .
H34A H 0.431697 0.895581 0.478814 0.047 Uiso 1 1 calc R U . . .
H34B H 0.494022 0.898037 0.487153 0.047 Uiso 1 1 calc R U . . .
H34C H 0.457609 0.837781 0.460473 0.047 Uiso 1 1 calc R U . . .
C35 C 0.53536(8) 0.87578(9) 0.32518(9) 0.0271(4) Uani 1 1 d . . . . .
H35A H 0.571621 0.891587 0.331841 0.041 Uiso 1 1 calc R U . . .
H35B H 0.507131 0.889766 0.285160 0.041 Uiso 1 1 calc R U . . .
H35C H 0.536338 0.831047 0.325908 0.041 Uiso 1 1 calc R U . . .
C36 C 0.56549(8) 0.87318(10) 0.43711(9) 0.0313(4) Uani 1 1 d . . . . .
H36A H 0.602412 0.881481 0.440257 0.047 Uiso 1 1 calc R U . . .
H36B H 0.560344 0.828995 0.438363 0.047 Uiso 1 1 calc R U . . .
H36C H 0.561840 0.892599 0.471574 0.047 Uiso 1 1 calc R U . . .
C37 C 0.32059(8) 0.95043(8) 0.12662(8) 0.0233(4) Uani 1 1 d . . . . .
C38 C 0.28620(9) 1.00868(9) 0.11634(10) 0.0340(5) Uani 1 1 d . . . . .
H38A H 0.283365 1.018844 0.154670 0.041 Uiso 1 1 calc R U . . .
H38B H 0.305480 1.042827 0.107175 0.041 Uiso 1 1 calc R U . . .
C39 C 0.22840(9) 1.00251(10) 0.06410(11) 0.0381(5) Uani 1 1 d . . . . .
H39A H 0.207251 1.040562 0.060184 0.046 Uiso 1 1 calc R U . . .
H39B H 0.230616 0.995555 0.024873 0.046 Uiso 1 1 calc R U . . .
C40 C 0.19938(8) 0.94928(10) 0.07730(10) 0.0324(5) Uani 1 1 d . . . . .
H40A H 0.162238 0.944405 0.042362 0.039 Uiso 1 1 calc R U . . .
H40B H 0.194205 0.958731 0.114382 0.039 Uiso 1 1 calc R U . . .
C41 C 0.23088(7) 0.88885(9) 0.08755(8) 0.0228(4) Uani 1 1 d . . . . .
C42 C 0.37251(8) 0.95758(9) 0.18803(10) 0.0330(5) Uani 1 1 d . . . . .
H42A H 0.391383 0.995742 0.187732 0.050 Uiso 1 1 calc R U . . .
H42B H 0.397487 0.923066 0.193777 0.050 Uiso 1 1 calc R U . . .
H42C H 0.361818 0.958485 0.221790 0.050 Uiso 1 1 calc R U . . .
C43 C 0.33947(9) 0.94339(10) 0.07555(10) 0.0332(5) Uani 1 1 d . . . . .
H43A H 0.363154 0.977943 0.077061 0.050 Uiso 1 1 calc R U . . .
H43B H 0.306980 0.942492 0.035380 0.050 Uiso 1 1 calc R U . . .
H43C H 0.360280 0.905253 0.081688 0.050 Uiso 1 1 calc R U . . .
C44 C 0.20537(8) 0.84438(10) 0.11618(10) 0.0325(5) Uani 1 1 d . . . . .
H44A H 0.165907 0.839311 0.088610 0.049 Uiso 1 1 calc R U . . .
H44B H 0.209743 0.860448 0.155830 0.049 Uiso 1 1 calc R U . . .
H44C H 0.224042 0.804787 0.122505 0.049 Uiso 1 1 calc R U . . .
C45 C 0.22342(9) 0.86214(11) 0.02565(9) 0.0344(5) Uani 1 1 d . . . . .
H45A H 0.184506 0.851125 0.000928 0.052 Uiso 1 1 calc R U . . .
H45B H 0.246580 0.825678 0.033047 0.052 Uiso 1 1 calc R U . . .
H45C H 0.234412 0.892614 0.003530 0.052 Uiso 1 1 calc R U . . .
C46 C 0.45656(8) 0.53804(8) 0.33662(8) 0.0211(4) Uani 1 1 d . . . . .
C47 C 0.46760(8) 0.50261(8) 0.39547(9) 0.0254(4) Uani 1 1 d . . . . .
H47A H 0.442399 0.517678 0.412301 0.030 Uiso 1 1 calc R U . . .
H47B H 0.459346 0.458862 0.385256 0.030 Uiso 1 1 calc R U . . .
C48 C 0.52708(8) 0.50908(9) 0.44423(9) 0.0290(4) Uani 1 1 d . . . . .
H48A H 0.552644 0.492463 0.428601 0.035 Uiso 1 1 calc R U . . .
H48B H 0.532468 0.485894 0.481539 0.035 Uiso 1 1 calc R U . . .
C49 C 0.53934(8) 0.57630(9) 0.45991(8) 0.0277(4) Uani 1 1 d . . . . .
H49A H 0.578235 0.580732 0.491234 0.033 Uiso 1 1 calc R U . . .
H49B H 0.515223 0.591588 0.478071 0.033 Uiso 1 1 calc R U . . .
C50 C 0.53019(7) 0.61551(8) 0.40361(8) 0.0209(4) Uani 1 1 d . . . . .
C51 C 0.39382(8) 0.53840(9) 0.29622(9) 0.0300(4) Uani 1 1 d . . . . .
H51A H 0.380113 0.496303 0.288420 0.045 Uiso 1 1 calc R U . . .
H51B H 0.385646 0.558575 0.257027 0.045 Uiso 1 1 calc R U . . .
H51C H 0.375617 0.560536 0.317375 0.045 Uiso 1 1 calc R U . . .
C52 C 0.48286(9) 0.50489(9) 0.30007(9) 0.0305(4) Uani 1 1 d . . . . .
H52A H 0.464100 0.465740 0.285073 0.046 Uiso 1 1 calc R U . . .
H52B H 0.522192 0.497658 0.326839 0.046 Uiso 1 1 calc R U . . .
H52C H 0.479052 0.530154 0.265033 0.046 Uiso 1 1 calc R U . . .
C53 C 0.53139(8) 0.68243(9) 0.42189(9) 0.0279(4) Uani 1 1 d . . . . .
H53A H 0.566188 0.690969 0.458282 0.042 Uiso 1 1 calc R U . . .
H53B H 0.500169 0.690659 0.431280 0.042 Uiso 1 1 calc R U . . .
H53C H 0.528591 0.708597 0.387816 0.042 Uiso 1 1 calc R U . . .
C54 C 0.57812(8) 0.60617(9) 0.38612(9) 0.0285(4) Uani 1 1 d . . . . .
H54A H 0.613135 0.617490 0.420997 0.043 Uiso 1 1 calc R U . . .
H54B H 0.572168 0.631855 0.350616 0.043 Uiso 1 1 calc R U . . .
H54C H 0.579569 0.563204 0.375624 0.043 Uiso 1 1 calc R U . . .
C55 C 0.20120(10) 0.44307(10) 0.33975(12) 0.0382(5) Uani 1 1 d . . . . .
C56 C 0.21250(10) 0.48399(11) 0.29543(13) 0.0478(6) Uani 1 1 d . . . . .
H56A H 0.184122 0.475959 0.252920 0.057 Uiso 1 1 calc R U . . .
H56B H 0.208950 0.527216 0.305088 0.057 Uiso 1 1 calc R U . . .
C57 C 0.26963(10) 0.47416(11) 0.29850(12) 0.0458(6) Uani 1 1 d . . . . .
H57A H 0.274039 0.499946 0.267393 0.055 Uiso 1 1 calc R U . . .
H57B H 0.298541 0.485831 0.339675 0.055 Uiso 1 1 calc R U . . .
C58 C 0.27583(10) 0.40737(11) 0.28625(11) 0.0412(6) Uani 1 1 d . . . . .
H58A H 0.313236 0.400660 0.289085 0.049 Uiso 1 1 calc R U . . .
H58B H 0.248479 0.397122 0.243826 0.049 Uiso 1 1 calc R U . . .
C59 C 0.26748(8) 0.36473(9) 0.33125(10) 0.0293(4) Uani 1 1 d . . . . .
C60 C 0.13849(11) 0.44646(11) 0.32025(16) 0.0621(9) Uani 1 1 d . . . . .
H60A H 0.126919 0.489314 0.316121 0.093 Uiso 1 1 calc R U . . .
H60B H 0.130244 0.426619 0.351514 0.093 Uiso 1 1 calc R U . . .
H60C H 0.118425 0.425616 0.280717 0.093 Uiso 1 1 calc R U . . .
C61 C 0.23238(16) 0.46717(13) 0.40545(14) 0.0703(10) Uani 1 1 d . . . . .
H61A H 0.217585 0.507239 0.408504 0.105 Uiso 1 1 calc R U . . .
H61B H 0.271799 0.471018 0.415935 0.105 Uiso 1 1 calc R U . . .
H61C H 0.227738 0.438709 0.434042 0.105 Uiso 1 1 calc R U . . .
C62 C 0.26371(11) 0.29959(11) 0.30717(15) 0.0532(7) Uani 1 1 d . . . . .
H62A H 0.296285 0.290825 0.300398 0.080 Uiso 1 1 calc R U . . .
H62B H 0.230169 0.295339 0.268269 0.080 Uiso 1 1 calc R U . . .
H62C H 0.262256 0.270805 0.337394 0.080 Uiso 1 1 calc R U . . .
C63 C 0.31807(10) 0.36727(13) 0.39407(12) 0.0523(7) Uani 1 1 d . . . . .
H63A H 0.350446 0.351223 0.390397 0.078 Uiso 1 1 calc R U . . .
H63B H 0.311113 0.342551 0.423651 0.078 Uiso 1 1 calc R U . . .
H63C H 0.325028 0.409673 0.408386 0.078 Uiso 1 1 calc R U . . .
C64 C -0.04103(8) 0.17506(9) 0.14135(8) 0.0253(4) Uani 1 1 d . . . . .
C65 C -0.05258(9) 0.15229(10) 0.07698(9) 0.0346(5) Uani 1 1 d . . . . .
H65A H -0.019939 0.129433 0.079452 0.042 Uiso 1 1 calc R U . . .
H65B H -0.084390 0.123810 0.062184 0.042 Uiso 1 1 calc R U . . .
C66 C -0.06525(10) 0.20423(11) 0.03088(10) 0.0429(6) Uani 1 1 d . . . . .
H66A H -0.071277 0.187825 -0.009676 0.051 Uiso 1 1 calc R U . . .
H66B H -0.099291 0.225811 0.025879 0.051 Uiso 1 1 calc R U . . .
C67 C -0.01646(11) 0.24819(12) 0.05473(10) 0.0457(6) Uani 1 1 d . . . . .
H67A H -0.024368 0.282160 0.025065 0.055 Uiso 1 1 calc R U . . .
H67B H 0.016837 0.226565 0.057488 0.055 Uiso 1 1 calc R U . . .
C68 C -0.00438(9) 0.27456(9) 0.11835(9) 0.0315(5) Uani 1 1 d . . . . .
C69 C -0.01728(10) 0.12078(10) 0.18522(10) 0.0396(5) Uani 1 1 d . . . . .
H69A H -0.042134 0.085655 0.169339 0.059 Uiso 1 1 calc R U . . .
H69B H -0.013769 0.131764 0.226000 0.059 Uiso 1 1 calc R U . . .
H69C H 0.019238 0.110243 0.188343 0.059 Uiso 1 1 calc R U . . .
C70 C -0.09531(9) 0.19318(12) 0.14289(12) 0.0460(6) Uani 1 1 d . . . . .
H70A H -0.119252 0.157237 0.134398 0.069 Uiso 1 1 calc R U . . .
H70B H -0.114040 0.224473 0.111630 0.069 Uiso 1 1 calc R U . . .
H70C H -0.087386 0.209414 0.183644 0.069 Uiso 1 1 calc R U . . .
C71 C 0.05074(10) 0.30848(12) 0.14301(11) 0.0521(7) Uani 1 1 d . . . . .
H71A H 0.049637 0.338697 0.112655 0.078 Uiso 1 1 calc R U . . .
H71B H 0.080688 0.279303 0.150738 0.078 Uiso 1 1 calc R U . . .
H71C H 0.057296 0.329221 0.181471 0.078 Uiso 1 1 calc R U . . .
C72 C -0.04880(11) 0.32117(11) 0.11205(12) 0.0518(7) Uani 1 1 d . . . . .
H72A H -0.047036 0.355901 0.087471 0.078 Uiso 1 1 calc R U . . .
H72B H -0.042452 0.335460 0.152978 0.078 Uiso 1 1 calc R U . . .
H72C H -0.085396 0.302057 0.091665 0.078 Uiso 1 1 calc R U . . .
C73 C 0.03434(8) 0.03234(9) 0.37763(9) 0.0276(4) Uani 1 1 d . . . . .
C74 C -0.01559(9) -0.00660(10) 0.33765(11) 0.0377(5) Uani 1 1 d . . . . .
H74A H -0.027495 0.003895 0.293866 0.045 Uiso 1 1 calc R U . . .
H74B H -0.004723 -0.050182 0.343247 0.045 Uiso 1 1 calc R U . . .
C75 C -0.06394(10) 0.00268(11) 0.35331(13) 0.0469(6) Uani 1 1 d . . . . .
H75A H -0.053215 -0.009888 0.396342 0.056 Uiso 1 1 calc R U . . .
H75B H -0.095825 -0.022540 0.325862 0.056 Uiso 1 1 calc R U . . .
C76 C -0.07983(9) 0.06997(11) 0.34505(13) 0.0459(6) Uani 1 1 d . . . . .
H76A H -0.111037 0.076500 0.355534 0.055 Uiso 1 1 calc R U . . .
H76B H -0.092557 0.081286 0.301324 0.055 Uiso 1 1 calc R U . . .
C77 C -0.03136(9) 0.11180(10) 0.38551(10) 0.0328(5) Uani 1 1 d . . . . .
C78 C 0.07655(9) 0.02801(10) 0.35152(11) 0.0369(5) Uani 1 1 d . . . . .
H78A H 0.085477 -0.014962 0.348991 0.055 Uiso 1 1 calc R U . . .
H78B H 0.110292 0.050015 0.378507 0.055 Uiso 1 1 calc R U . . .
H78C H 0.060945 0.046195 0.310336 0.055 Uiso 1 1 calc R U . . .
C79 C 0.06286(10) 0.00571(10) 0.44324(10) 0.0424(6) Uani 1 1 d . . . . .
H79A H 0.079146 -0.034022 0.442160 0.064 Uiso 1 1 calc R U . . .
H79B H 0.035513 0.000618 0.459327 0.064 Uiso 1 1 calc R U . . .
H79C H 0.092058 0.033608 0.469933 0.064 Uiso 1 1 calc R U . . .
C80 C -0.04799(10) 0.17755(11) 0.36528(13) 0.0461(6) Uani 1 1 d . . . . .
H80A H -0.083448 0.186440 0.365806 0.069 Uiso 1 1 calc R U . . .
H80B H -0.051683 0.183222 0.323511 0.069 Uiso 1 1 calc R U . . .
H80C H -0.019551 0.205282 0.393507 0.069 Uiso 1 1 calc R U . . .
C81 C -0.02065(12) 0.10718(12) 0.45312(12) 0.0519(7) Uani 1 1 d . . . . .
H81A H -0.051952 0.124893 0.457878 0.078 Uiso 1 1 calc R U . . .
H81B H 0.013255 0.129510 0.479042 0.078 Uiso 1 1 calc R U . . .
H81C H -0.016405 0.064190 0.465583 0.078 Uiso 1 1 calc R U . . .
C82 C 0.27721(8) 0.24819(10) 0.56663(9) 0.0335(5) Uani 1 1 d . . . . .
C83 C 0.32433(9) 0.20704(13) 0.61050(10) 0.0481(6) Uani 1 1 d . . . . .
H83A H 0.333748 0.177170 0.585932 0.058 Uiso 1 1 calc R U . . .
H83B H 0.357511 0.232469 0.633617 0.058 Uiso 1 1 calc R U . . .
C84 C 0.31003(10) 0.17306(14) 0.65551(11) 0.0532(7) Uani 1 1 d . . . . .
H84A H 0.303248 0.202327 0.682580 0.064 Uiso 1 1 calc R U . . .
H84B H 0.341140 0.146171 0.681570 0.064 Uiso 1 1 calc R U . . .
C85 C 0.25867(12) 0.13531(12) 0.61999(11) 0.0521(7) Uani 1 1 d . . . . .
H85A H 0.248817 0.113077 0.649348 0.063 Uiso 1 1 calc R U . . .
H85B H 0.266629 0.104681 0.594911 0.063 Uiso 1 1 calc R U . . .
C86 C 0.20942(10) 0.17456(11) 0.57773(9) 0.0403(5) Uani 1 1 d . . . . .
C87 C 0.29190(10) 0.26886(14) 0.51538(11) 0.0549(7) Uani 1 1 d . . . . .
H87A H 0.328594 0.287940 0.533534 0.082 Uiso 1 1 calc R U . . .
H87B H 0.264352 0.298445 0.488960 0.082 Uiso 1 1 calc R U . . .
H87C H 0.292180 0.233444 0.490799 0.082 Uiso 1 1 calc R U . . .
C88 C 0.27367(11) 0.30556(12) 0.60092(13) 0.0533(7) Uani 1 1 d . . . . .
H88A H 0.307613 0.329588 0.613296 0.080 Uiso 1 1 calc R U . . .
H88B H 0.269366 0.293649 0.637560 0.080 Uiso 1 1 calc R U . . .
H88C H 0.241759 0.330126 0.573820 0.080 Uiso 1 1 calc R U . . .
C89 C 0.16355(14) 0.13091(15) 0.53620(12) 0.0787(12) Uani 1 1 d . . . . .
H89A H 0.157577 0.099570 0.561520 0.118 Uiso 1 1 calc R U . . .
H89B H 0.174546 0.111389 0.506901 0.118 Uiso 1 1 calc R U . . .
H89C H 0.129211 0.153900 0.513666 0.118 Uiso 1 1 calc R U . . .
C90 C 0.18668(11) 0.21071(16) 0.61543(13) 0.0627(8) Uani 1 1 d . . . . .
H90A H 0.170047 0.182561 0.633979 0.094 Uiso 1 1 calc R U . . .
H90B H 0.158519 0.239503 0.588553 0.094 Uiso 1 1 calc R U . . .
H90C H 0.216869 0.233279 0.647974 0.094 Uiso 1 1 calc R U . . .
N11 N 0.2084(8) 0.1077(9) 0.3077(6) 0.0258(17) Uani 0.519(3) 1 d . U P B 1
C91 C 0.2496(4) 0.0715(5) 0.3456(4) 0.0376(15) Uani 0.519(3) 1 d . U P B 1
C92 C 0.3036(2) 0.0753(3) 0.3378(2) 0.0501(12) Uani 0.519(3) 1 d . U P B 1
H92A H 0.319553 0.116681 0.349433 0.060 Uiso 0.519(3) 1 calc R U P B 1
H92B H 0.330736 0.045705 0.365995 0.060 Uiso 0.519(3) 1 calc R U P B 1
C93 C 0.29378(19) 0.0618(2) 0.2721(2) 0.0419(11) Uani 0.519(3) 1 d . U P B 1
H93A H 0.278950 0.019941 0.260268 0.050 Uiso 0.519(3) 1 calc R U P B 1
H93B H 0.329048 0.064718 0.268763 0.050 Uiso 0.519(3) 1 calc R U P B 1
C94 C 0.2521(2) 0.1087(3) 0.2293(3) 0.0348(11) Uani 0.519(3) 1 d . U P B 1
H94A H 0.267735 0.150293 0.240560 0.042 Uiso 0.519(3) 1 calc R U P B 1
H94B H 0.245203 0.100797 0.186262 0.042 Uiso 0.519(3) 1 calc R U P B 1
C95 C 0.1977(4) 0.1050(4) 0.2342(4) 0.0256(13) Uani 0.519(3) 1 d . U P B 1
C96 C 0.2629(5) 0.0979(5) 0.4108(5) 0.063(3) Uani 0.519(3) 1 d . U P B 1
H96A H 0.294784 0.076186 0.442104 0.094 Uiso 0.519(3) 1 calc R U P B 1
H96B H 0.230766 0.092445 0.419155 0.094 Uiso 0.519(3) 1 calc R U P B 1
H96C H 0.271631 0.141428 0.411990 0.094 Uiso 0.519(3) 1 calc R U P B 1
C97 C 0.2307(3) 0.0043(3) 0.3390(3) 0.0609(15) Uani 0.519(3) 1 d . U P B 1
H97A H 0.257565 -0.019488 0.373519 0.091 Uiso 0.519(3) 1 calc R U P B 1
H97B H 0.228033 -0.012251 0.300247 0.091 Uiso 0.519(3) 1 calc R U P B 1
H97C H 0.194354 0.002047 0.339101 0.091 Uiso 0.519(3) 1 calc R U P B 1
C98 C 0.16093(18) 0.1583(2) 0.19836(18) 0.0353(10) Uani 0.519(3) 1 d . U P B 1
H98A H 0.155274 0.156765 0.155554 0.053 Uiso 0.519(3) 1 calc R U P B 1
H98B H 0.178847 0.196935 0.217052 0.053 Uiso 0.519(3) 1 calc R U P B 1
H98C H 0.125083 0.155392 0.199512 0.053 Uiso 0.519(3) 1 calc R U P B 1
C99 C 0.1642(2) 0.0476(2) 0.2019(3) 0.0539(14) Uani 0.519(3) 1 d . U P B 1
H99A H 0.152643 0.050489 0.157573 0.081 Uiso 0.519(3) 1 calc R U P B 1
H99B H 0.131350 0.044651 0.209445 0.081 Uiso 0.519(3) 1 calc R U P B 1
H99C H 0.187216 0.011200 0.218295 0.081 Uiso 0.519(3) 1 calc R U P B 1
N11A N 0.2087(8) 0.1106(9) 0.2992(7) 0.0246(16) Uani 0.481(3) 1 d . U P B 2
C91A C 0.1959(5) 0.0934(5) 0.2440(5) 0.0337(16) Uani 0.481(3) 1 d . U P B 2
C92A C 0.2018(2) 0.0249(2) 0.2357(3) 0.0462(12) Uani 0.481(3) 1 d . U P B 2
H92C H 0.170366 0.003483 0.237987 0.055 Uiso 0.481(3) 1 calc R U P B 2
H92D H 0.198754 0.018029 0.193901 0.055 Uiso 0.481(3) 1 calc R U P B 2
C93A C 0.2535(3) -0.0032(3) 0.2805(3) 0.0575(14) Uani 0.481(3) 1 d . U P B 2
H93C H 0.284811 0.012128 0.273421 0.069 Uiso 0.481(3) 1 calc R U P B 2
H93D H 0.251395 -0.047978 0.274627 0.069 Uiso 0.481(3) 1 calc R U P B 2
C94A C 0.2640(3) 0.0120(3) 0.3478(3) 0.0558(15) Uani 0.481(3) 1 d . U P B 2
H94C H 0.236587 -0.010114 0.357113 0.067 Uiso 0.481(3) 1 calc R U P B 2
H94D H 0.301295 -0.002853 0.376523 0.067 Uiso 0.481(3) 1 calc R U P B 2
C95A C 0.2602(4) 0.0804(5) 0.3585(4) 0.0351(16) Uani 0.481(3) 1 d . U P B 2
C96A C 0.1358(3) 0.1090(4) 0.2040(2) 0.069(2) Uani 0.481(3) 1 d . U P B 2
H96D H 0.123972 0.090708 0.163198 0.104 Uiso 0.481(3) 1 calc R U P B 2
H96E H 0.131562 0.153468 0.199892 0.104 Uiso 0.481(3) 1 calc R U P B 2
H96F H 0.113026 0.093004 0.222939 0.104 Uiso 0.481(3) 1 calc R U P B 2
C97A C 0.2322(4) 0.1274(4) 0.2202(4) 0.0614(19) Uani 0.481(3) 1 d . U P B 2
H97D H 0.216525 0.122865 0.175442 0.092 Uiso 0.481(3) 1 calc R U P B 2
H97E H 0.269681 0.110281 0.239291 0.092 Uiso 0.481(3) 1 calc R U P B 2
H97F H 0.233674 0.170776 0.230714 0.092 Uiso 0.481(3) 1 calc R U P B 2
C98A C 0.2521(5) 0.0829(5) 0.4161(6) 0.0430(19) Uani 0.481(3) 1 d . U P B 2
H98D H 0.281904 0.060239 0.449010 0.064 Uiso 0.481(3) 1 calc R U P B 2
H98E H 0.216353 0.064610 0.408146 0.064 Uiso 0.481(3) 1 calc R U P B 2
H98F H 0.252809 0.125543 0.428721 0.064 Uiso 0.481(3) 1 calc R U P B 2
C99A C 0.3135(2) 0.1112(4) 0.3676(3) 0.0657(17) Uani 0.481(3) 1 d . U P B 2
H99D H 0.344635 0.092460 0.402499 0.099 Uiso 0.481(3) 1 calc R U P B 2
H99E H 0.311642 0.154746 0.375807 0.099 Uiso 0.481(3) 1 calc R U P B 2
H99F H 0.318819 0.106419 0.330307 0.099 Uiso 0.481(3) 1 calc R U P B 2
C100 C 0.04312(8) 0.40672(9) 0.44309(9) 0.0289(4) Uani 1 1 d . . . . .
C101 C -0.00032(10) 0.41389(13) 0.46661(11) 0.0489(6) Uani 1 1 d . . . . .
H10A H -0.006929 0.373665 0.480786 0.059 Uiso 1 1 calc R U . . .
H10B H 0.014111 0.441745 0.502484 0.059 Uiso 1 1 calc R U . . .
C102 C -0.05435(10) 0.43851(16) 0.41900(14) 0.0667(9) Uani 1 1 d . . . . .
H10C H -0.048952 0.480501 0.407513 0.080 Uiso 1 1 calc R U . . .
H10D H -0.081571 0.440162 0.436140 0.080 Uiso 1 1 calc R U . . .
C103 C -0.07628(9) 0.39785(12) 0.36227(12) 0.0446(6) Uani 1 1 d . . . . .
H10E H -0.110975 0.415635 0.330596 0.054 Uiso 1 1 calc R U . . .
H10F H -0.085153 0.357150 0.373325 0.054 Uiso 1 1 calc R U . . .
C104 C -0.03495(8) 0.39025(9) 0.33516(9) 0.0239(4) Uani 1 1 d . . . . .
C105 C 0.09140(12) 0.36994(13) 0.49063(11) 0.0603(8) Uani 1 1 d . . . . .
H10G H 0.106259 0.391035 0.530376 0.090 Uiso 1 1 calc R U . . .
H10H H 0.120514 0.365952 0.476983 0.090 Uiso 1 1 calc R U . . .
H10I H 0.078354 0.329273 0.494961 0.090 Uiso 1 1 calc R U . . .
C106 C 0.06694(11) 0.46889(12) 0.43887(12) 0.0500(6) Uani 1 1 d . . . . .
H10J H 0.086543 0.486406 0.480176 0.075 Uiso 1 1 calc R U . . .
H10K H 0.036787 0.496224 0.413041 0.075 Uiso 1 1 calc R U . . .
H10L H 0.092768 0.463911 0.420690 0.075 Uiso 1 1 calc R U . . .
C107 C -0.05646(9) 0.33879(11) 0.28784(10) 0.0370(5) Uani 1 1 d . . . . .
H10M H -0.093896 0.348740 0.256731 0.055 Uiso 1 1 calc R U . . .
H10N H -0.057352 0.300617 0.308484 0.055 Uiso 1 1 calc R U . . .
H10O H -0.031938 0.334007 0.267956 0.055 Uiso 1 1 calc R U . . .
C108 C -0.03275(12) 0.44783(12) 0.30095(13) 0.0570(7) Uani 1 1 d . . . . .
H10P H -0.068921 0.454604 0.265935 0.085 Uiso 1 1 calc R U . . .
H10Q H -0.004543 0.442992 0.286059 0.085 Uiso 1 1 calc R U . . .
H10R H -0.023362 0.482902 0.328871 0.085 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 0.0033 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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ga6 Mo1 Ga4 91.933(9) . . ?
Ga6 Mo1 Ga1 81.867(9) . . ?
Ga4 Mo1 Ga1 85.304(9) . . ?
Ga6 Mo1 Ga2 94.744(9) . . ?
Ga4 Mo1 Ga2 172.770(9) . . ?
Ga1 Mo1 Ga2 92.890(9) . . ?
Ga6 Mo1 Ga5 174.587(9) . . ?
Ga4 Mo1 Ga5 83.334(9) . . ?
Ga1 Mo1 Ga5 95.086(9) . . ?
Ga2 Mo1 Ga5 89.864(9) . . ?
Ga6 Mo1 Ga3 85.109(9) . . ?
Ga4 Mo1 Ga3 92.370(9) . . ?
Ga1 Mo1 Ga3 166.677(9) . . ?
Ga2 Mo1 Ga3 90.960(9) . . ?
Ga5 Mo1 Ga3 97.674(9) . . ?
Ga8 Mo2 Ga10 172.003(10) . . ?
Ga8 Mo2 Ga12 91.366(9) . . ?
Ga10 Mo2 Ga12 92.816(9) . . ?
Ga8 Mo2 Ga11 85.992(9) . . ?
Ga10 Mo2 Ga11 90.201(9) . . ?
Ga12 Mo2 Ga11 175.803(10) . . ?
Ga8 Mo2 Ga9 86.770(8) . . ?
Ga10 Mo2 Ga9 86.384(9) . . ?
Ga12 Mo2 Ga9 90.439(9) . . ?
Ga11 Mo2 Ga9 92.663(10) . . ?
Ga8 Mo2 Ga7 95.996(9) . . ?
Ga10 Mo2 Ga7 90.956(9) . . ?
Ga12 Mo2 Ga7 88.081(9) . . ?
Ga11 Mo2 Ga7 88.953(9) . . ?
Ga9 Mo2 Ga7 176.891(9) . . ?
N1 Ga1 Mo1 174.41(5) . . ?
N2A Ga2 Mo1 178.86(6) . . ?
N2 Ga2 Mo1 178.86(6) . . ?
N3 Ga3 Mo1 176.11(5) . . ?
N4 Ga4 Mo1 176.94(5) . . ?
N5 Ga5 Mo1 175.93(5) . . ?
N6 Ga6 Mo1 175.60(5) . . ?
N7 Ga7 Mo2 178.39(5) . . ?
N8 Ga8 Mo2 176.19(5) . . ?
N9 Ga9 Mo2 178.41(5) . . ?
N10 Ga10 Mo2 177.38(6) . . ?
N11 Ga11 Mo2 177.4(4) . . ?
N11A Ga11 Mo2 176.2(5) . . ?
N12 Ga12 Mo2 179.49(5) . . ?
C5 N1 C1 118.80(15) . . ?
C5 N1 Ga1 122.04(12) . . ?
C1 N1 Ga1 118.73(12) . . ?
C23 N3 C19 118.63(13) . . ?
C23 N3 Ga3 121.67(11) . . ?
C19 N3 Ga3 119.49(11) . . ?
C32 N4 C28 119.20(14) . . ?
C32 N4 Ga4 120.25(11) . . ?
C28 N4 Ga4 120.49(12) . . ?
C37 N5 C41 119.41(14) . . ?
C37 N5 Ga5 118.66(11) . . ?
C41 N5 Ga5 117.68(12) . . ?
C50 N6 C46 119.98(14) . . ?
C50 N6 Ga6 120.20(11) . . ?
C46 N6 Ga6 118.60(11) . . ?
C55 N7 C59 119.02(15) . . ?
C55 N7 Ga7 119.89(12) . . ?
C59 N7 Ga7 120.66(13) . . ?
C68 N8 C64 119.18(15) . . ?
C68 N8 Ga8 119.08(12) . . ?
C64 N8 Ga8 120.37(12) . . ?
C77 N9 C73 118.84(15) . . ?
C77 N9 Ga9 120.77(12) . . ?
C73 N9 Ga9 120.35(12) . . ?
C86 N10 C82 118.79(16) . . ?
C86 N10 Ga10 120.80(13) . . ?
C82 N10 Ga10 120.06(14) . . ?
C104 N12 C100 119.22(15) . . ?
C104 N12 Ga12 120.17(12) . . ?
C100 N12 Ga12 120.23(12) . . ?
N1 C1 C6 107.92(16) . . ?
N1 C1 C7 113.3(2) . . ?
C6 C1 C7 107.1(2) . . ?
N1 C1 C2 109.86(18) . . ?
C6 C1 C2 107.7(2) . . ?
C7 C1 C2 110.76(19) . . ?
C3 C2 C1 112.8(2) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 109.19(18) . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 C5 112.59(18) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C8 108.48(15) . . ?
N1 C5 C4 110.37(16) . . ?
C8 C5 C4 107.96(17) . . ?
N1 C5 C9 113.51(17) . . ?
C8 C5 C9 106.31(17) . . ?
C4 C5 C9 109.97(16) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 N2 C10 117.3(10) . . ?
C14 N2 Ga2 122.7(3) . . ?
C10 N2 Ga2 120.1(10) . . ?
N2 C10 C16 115.8(16) . . ?
N2 C10 C15 111.5(15) . . ?
C16 C10 C15 103.5(16) . . ?
N2 C10 C11 108.9(16) . . ?
C16 C10 C11 108.3(15) . . ?
C15 C10 C11 108.5(15) . . ?
C12 C11 C10 111.7(10) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 106.4(4) . . ?
C13 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 C14 113.4(4) . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N2 C14 C18 113.7(4) . . ?
N2 C14 C17 107.3(4) . . ?
C18 C14 C17 114.2(5) . . ?
N2 C14 C13 110.6(4) . . ?
C18 C14 C13 108.6(4) . . ?
C17 C14 C13 101.8(4) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10A N2A C14A 121.8(19) . . ?
C10A N2A Ga2 121.0(18) . . ?
C14A N2A Ga2 114.4(4) . . ?
C11A C10A N2A 115(3) . . ?
C11A C10A C15A 111(3) . . ?
N2A C10A C15A 103(3) . . ?
C11A C10A C16A 110(3) . . ?
N2A C10A C16A 105(3) . . ?
C15A C10A C16A 113(3) . . ?
C10A C11A C12A 109(2) . . ?
C10A C11A H11C 109.9 . . ?
C12A C11A H11C 109.9 . . ?
C10A C11A H11D 109.9 . . ?
C12A C11A H11D 109.9 . . ?
H11C C11A H11D 108.3 . . ?
C11A C12A C13A 105.2(7) . . ?
C11A C12A H12C 110.7 . . ?
C13A C12A H12C 110.7 . . ?
C11A C12A H12D 110.7 . . ?
C13A C12A H12D 110.7 . . ?
H12C C12A H12D 108.8 . . ?
C14A C13A C12A 106.1(8) . . ?
C14A C13A H13C 110.5 . . ?
C12A C13A H13C 110.5 . . ?
C14A C13A H13D 110.5 . . ?
C12A C13A H13D 110.5 . . ?
H13C C13A H13D 108.7 . . ?
C18A C14A C17A 93.6(9) . . ?
C18A C14A C13A 115.2(10) . . ?
C17A C14A C13A 114.0(9) . . ?
C18A C14A N2A 114.5(9) . . ?
C17A C14A N2A 111.6(8) . . ?
C13A C14A N2A 107.6(7) . . ?
C10A C15A H15D 109.5 . . ?
C10A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C10A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C10A C16A H16D 109.5 . . ?
C10A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C10A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C14A C18A H18D 109.5 . . ?
C14A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C14A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N3 C19 C24 108.41(14) . . ?
N3 C19 C25 112.83(14) . . ?
C24 C19 C25 106.96(15) . . ?
N3 C19 C20 110.36(14) . . ?
C24 C19 C20 107.66(15) . . ?
C25 C19 C20 110.42(15) . . ?
C21 C20 C19 112.88(16) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 108.93(16) . . ?
C20 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 C23 113.06(15) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N3 C23 C26 108.68(14) . . ?
N3 C23 C22 109.94(14) . . ?
C26 C23 C22 107.70(14) . . ?
N3 C23 C27 113.47(14) . . ?
C26 C23 C27 106.37(15) . . ?
C22 C23 C27 110.45(15) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C33 108.67(15) . . ?
N4 C28 C29 110.05(16) . . ?
C33 C28 C29 108.11(17) . . ?
N4 C28 C34 112.56(15) . . ?
C33 C28 C34 106.76(17) . . ?
C29 C28 C34 110.53(15) . . ?
C30 C29 C28 113.15(16) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 109.56(16) . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C32 112.39(16) . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
N4 C32 C35 108.45(14) . . ?
N4 C32 C31 109.68(15) . . ?
C35 C32 C31 107.76(16) . . ?
N4 C32 C36 113.54(15) . . ?
C35 C32 C36 106.90(16) . . ?
C31 C32 C36 110.30(16) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 110.67(16) . . ?
N5 C37 C42 107.51(15) . . ?
C38 C37 C42 107.42(16) . . ?
N5 C37 C43 113.07(15) . . ?
C38 C37 C43 110.10(16) . . ?
C42 C37 C43 107.85(16) . . ?
C39 C38 C37 112.67(17) . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 109.11(17) . . ?
C40 C39 H39A 109.9 . . ?
C38 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 C41 113.52(17) . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
N5 C41 C44 107.24(14) . . ?
N5 C41 C40 110.66(15) . . ?
C44 C41 C40 107.30(16) . . ?
N5 C41 C45 113.10(15) . . ?
C44 C41 C45 108.04(17) . . ?
C40 C41 C45 110.25(16) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 C47 109.90(14) . . ?
N6 C46 C51 108.17(14) . . ?
C47 C46 C51 107.61(15) . . ?
N6 C46 C52 113.62(15) . . ?
C47 C46 C52 110.30(15) . . ?
C51 C46 C52 107.01(16) . . ?
C48 C47 C46 112.36(15) . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 108.82(16) . . ?
C47 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C48 C49 C50 112.81(16) . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
N6 C50 C53 108.56(14) . . ?
N6 C50 C49 110.28(15) . . ?
C53 C50 C49 107.74(15) . . ?
N6 C50 C54 112.80(15) . . ?
C53 C50 C54 107.11(15) . . ?
C49 C50 C54 110.17(15) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N7 C55 C61 112.6(2) . . ?
N7 C55 C56 110.90(18) . . ?
C61 C55 C56 109.9(2) . . ?
N7 C55 C60 107.49(18) . . ?
C61 C55 C60 109.0(2) . . ?
C56 C55 C60 106.7(2) . . ?
C57 C56 C55 113.2(2) . . ?
C57 C56 H56A 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 C56 108.84(19) . . ?
C58 C57 H57A 109.9 . . ?
C56 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C57 C58 C59 112.76(18) . . ?
C57 C58 H58A 109.0 . . ?
C59 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
N7 C59 C58 110.47(17) . . ?
N7 C59 C62 107.92(16) . . ?
C58 C59 C62 107.74(19) . . ?
N7 C59 C63 113.48(18) . . ?
C58 C59 C63 109.93(18) . . ?
C62 C59 C63 107.1(2) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C55 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 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N8 C64 C70 113.66(17) . . ?
N8 C64 C65 110.74(16) . . ?
C70 C64 C65 110.03(17) . . ?
N8 C64 C69 108.24(15) . . ?
C70 C64 C69 107.13(19) . . ?
C65 C64 C69 106.73(17) . . ?
C66 C65 C64 112.44(18) . . ?
C66 C65 H65A 109.1 . . ?
C64 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C64 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C67 C66 C65 108.54(18) . . ?
C67 C66 H66A 110.0 . . ?
C65 C66 H66A 110.0 . . ?
C67 C66 H66B 110.0 . . ?
C65 C66 H66B 110.0 . . ?
H66A C66 H66B 108.4 . . ?
C66 C67 C68 112.5(2) . . ?
C66 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
N8 C68 C71 108.15(16) . . ?
N8 C68 C72 113.24(19) . . ?
C71 C68 C72 107.3(2) . . ?
N8 C68 C67 109.85(17) . . ?
C71 C68 C67 108.3(2) . . ?
C72 C68 C67 109.91(19) . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C70 H70A 109.5 . . ?
C64 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C64 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N9 C73 C74 110.61(17) . . ?
N9 C73 C78 108.47(15) . . ?
C74 C73 C78 108.11(18) . . ?
N9 C73 C79 113.20(17) . . ?
C74 C73 C79 109.95(17) . . ?
C78 C73 C79 106.27(18) . . ?
C75 C74 C73 112.24(19) . . ?
C75 C74 H74A 109.2 . . ?
C73 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 C76 108.55(19) . . ?
C74 C75 H75A 110.0 . . ?
C76 C75 H75A 110.0 . . ?
C74 C75 H75B 110.0 . . ?
C76 C75 H75B 110.0 . . ?
H75A C75 H75B 108.4 . . ?
C75 C76 C77 112.5(2) . . ?
C75 C76 H76A 109.1 . . ?
C77 C76 H76A 109.1 . . ?
C75 C76 H76B 109.1 . . ?
C77 C76 H76B 109.1 . . ?
H76A C76 H76B 107.8 . . ?
N9 C77 C80 108.26(16) . . ?
N9 C77 C81 112.97(19) . . ?
C80 C77 C81 107.2(2) . . ?
N9 C77 C76 109.84(17) . . ?
C80 C77 C76 108.2(2) . . ?
C81 C77 C76 110.27(19) . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C73 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 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N10 C82 C87 108.09(16) . . ?
N10 C82 C88 113.56(19) . . ?
C87 C82 C88 107.3(2) . . ?
N10 C82 C83 110.27(19) . . ?
C87 C82 C83 107.7(2) . . ?
C88 C82 C83 109.65(19) . . ?
C84 C83 C82 113.2(2) . . ?
C84 C83 H83A 108.9 . . ?
C82 C83 H83A 108.9 . . ?
C84 C83 H83B 108.9 . . ?
C82 C83 H83B 108.9 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 C85 108.7(2) . . ?
C83 C84 H84A 109.9 . . ?
C85 C84 H84A 109.9 . . ?
C83 C84 H84B 109.9 . . ?
C85 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
C84 C85 C86 112.2(2) . . ?
C84 C85 H85A 109.2 . . ?
C86 C85 H85A 109.2 . . ?
C84 C85 H85B 109.2 . . ?
C86 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
N10 C86 C90 113.1(2) . . ?
N10 C86 C85 110.4(2) . . ?
C90 C86 C85 110.4(2) . . ?
N10 C86 C89 108.17(17) . . ?
C90 C86 C89 107.2(2) . . ?
C85 C86 C89 107.3(2) . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C88 H88A 109.5 . . ?
C82 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C82 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 N11 C95 114.1(14) . . ?
C91 N11 Ga11 130.7(11) . . ?
C95 N11 Ga11 114.9(10) . . ?
N11 C91 C97 110.9(11) . . ?
N11 C91 C92 114.9(11) . . ?
C97 C91 C92 108.9(7) . . ?
N11 C91 C96 102.9(11) . . ?
C97 C91 C96 112.0(8) . . ?
C92 C91 C96 107.1(7) . . ?
C93 C92 C91 112.3(5) . . ?
C93 C92 H92A 109.1 . . ?
C91 C92 H92A 109.1 . . ?
C93 C92 H92B 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.9 . . ?
C92 C93 C94 108.2(4) . . ?
C92 C93 H93A 110.1 . . ?
C94 C93 H93A 110.1 . . ?
C92 C93 H93B 110.1 . . ?
C94 C93 H93B 110.1 . . ?
H93A C93 H93B 108.4 . . ?
C95 C94 C93 110.7(5) . . ?
C95 C94 H94A 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C94 C95 C98 108.6(5) . . ?
C94 C95 C99 111.8(7) . . ?
C98 C95 C99 104.3(7) . . ?
C94 C95 N11 111.2(10) . . ?
C98 C95 N11 110.0(10) . . ?
C99 C95 N11 110.7(9) . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C99 H99A 109.5 . . ?
C95 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C95 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C91A N11A C95A 122.1(16) . . ?
C91A N11A Ga11 126.3(14) . . ?
C95A N11A Ga11 111.2(10) . . ?
N11A C91A C96A 108.7(13) . . ?
N11A C91A C97A 109.2(14) . . ?
C96A C91A C97A 109.3(7) . . ?
N11A C91A C92A 115.4(11) . . ?
C96A C91A C92A 106.3(8) . . ?
C97A C91A C92A 107.9(8) . . ?
C93A C92A C91A 115.6(6) . . ?
C93A C92A H92C 108.4 . . ?
C91A C92A H92C 108.4 . . ?
C93A C92A H92D 108.4 . . ?
C91A C92A H92D 108.4 . . ?
H92C C92A H92D 107.5 . . ?
C92A C93A C94A 111.0(4) . . ?
C92A C93A H93C 109.4 . . ?
C94A C93A H93C 109.4 . . ?
C92A C93A H93D 109.4 . . ?
C94A C93A H93D 109.4 . . ?
H93C C93A H93D 108.0 . . ?
C95A C94A C93A 113.0(6) . . ?
C95A C94A H94C 109.0 . . ?
C93A C94A H94C 109.0 . . ?
C95A C94A H94D 109.0 . . ?
C93A C94A H94D 109.0 . . ?
H94C C94A H94D 107.8 . . ?
C98A C95A C99A 111.4(7) . . ?
C98A C95A C94A 104.0(9) . . ?
C99A C95A C94A 109.3(8) . . ?
C98A C95A N11A 112.7(11) . . ?
C99A C95A N11A 109.2(10) . . ?
C94A C95A N11A 110.1(9) . . ?
C91A C96A H96D 109.5 . . ?
C91A C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C91A C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C91A C97A H97D 109.5 . . ?
C91A C97A H97E 109.5 . . ?
H97D C97A H97E 109.5 . . ?
C91A C97A H97F 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
C95A C98A H98D 109.5 . . ?
C95A C98A H98E 109.5 . . ?
H98D C98A H98E 109.5 . . ?
C95A C98A H98F 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C95A C99A H99D 109.5 . . ?
C95A C99A H99E 109.5 . . ?
H99D C99A H99E 109.5 . . ?
C95A C99A H99F 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
N12 C100 C101 109.81(17) . . ?
N12 C100 C106 113.86(17) . . ?
C101 C100 C106 110.41(19) . . ?
N12 C100 C105 108.30(16) . . ?
C101 C100 C105 108.1(2) . . ?
C106 C100 C105 106.1(2) . . ?
C102 C101 C100 113.2(2) . . ?
C102 C101 H10A 108.9 . . ?
C100 C101 H10A 108.9 . . ?
C102 C101 H10B 108.9 . . ?
C100 C101 H10B 108.9 . . ?
H10A C101 H10B 107.7 . . ?
C101 C102 C103 110.0(2) . . ?
C101 C102 H10C 109.7 . . ?
C103 C102 H10C 109.7 . . ?
C101 C102 H10D 109.7 . . ?
C103 C102 H10D 109.7 . . ?
H10C C102 H10D 108.2 . . ?
C102 C103 C104 112.68(19) . . ?
C102 C103 H10E 109.1 . . ?
C104 C103 H10E 109.1 . . ?
C102 C103 H10F 109.1 . . ?
C104 C103 H10F 109.1 . . ?
H10E C103 H10F 107.8 . . ?
N12 C104 C108 113.35(17) . . ?
N12 C104 C107 108.67(15) . . ?
C108 C104 C107 107.18(19) . . ?
N12 C104 C103 109.52(16) . . ?
C108 C104 C103 110.7(2) . . ?
C107 C104 C103 107.19(17) . . ?
C100 C105 H10G 109.5 . . ?
C100 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C100 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C100 C106 H10J 109.5 . . ?
C100 C106 H10K 109.5 . . ?
H10J C106 H10K 109.5 . . ?
C100 C106 H10L 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C104 C107 H10M 109.5 . . ?
C104 C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
C104 C107 H10O 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C104 C108 H10P 109.5 . . ?
C104 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C104 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 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
Mo1 Ga6 2.3739(2) . ?
Mo1 Ga4 2.3770(2) . ?
Mo1 Ga1 2.3879(3) . ?
Mo1 Ga2 2.3889(3) . ?
Mo1 Ga5 2.3920(3) . ?
Mo1 Ga3 2.3961(3) . ?
Mo2 Ga8 2.3814(3) . ?
Mo2 Ga10 2.3825(3) . ?
Mo2 Ga12 2.3838(3) . ?
Mo2 Ga11 2.3839(2) . ?
Mo2 Ga9 2.3844(3) . ?
Mo2 Ga7 2.3915(3) . ?
Ga1 N1 1.8558(15) . ?
Ga2 N2A 1.8570(16) . ?
Ga2 N2 1.8570(16) . ?
Ga3 N3 1.8637(14) . ?
Ga4 N4 1.8459(14) . ?
Ga5 N5 1.8673(15) . ?
Ga6 N6 1.8511(14) . ?
Ga7 N7 1.8577(15) . ?
Ga8 N8 1.8560(15) . ?
Ga9 N9 1.8553(15) . ?
Ga10 N10 1.8519(15) . ?
Ga11 N11 1.822(19) . ?
Ga11 N11A 1.90(2) . ?
Ga12 N12 1.8531(15) . ?
N1 C5 1.480(2) . ?
N1 C1 1.481(3) . ?
N3 C23 1.477(2) . ?
N3 C19 1.482(2) . ?
N4 C32 1.476(2) . ?
N4 C28 1.484(2) . ?
N5 C37 1.476(2) . ?
N5 C41 1.484(2) . ?
N6 C50 1.483(2) . ?
N6 C46 1.484(2) . ?
N7 C55 1.476(3) . ?
N7 C59 1.482(2) . ?
N8 C68 1.479(2) . ?
N8 C64 1.481(2) . ?
N9 C77 1.480(2) . ?
N9 C73 1.480(2) . ?
N10 C86 1.472(3) . ?
N10 C82 1.476(3) . ?
N12 C104 1.479(2) . ?
N12 C100 1.483(2) . ?
C1 C6 1.529(3) . ?
C1 C7 1.538(4) . ?
C1 C2 1.538(3) . ?
C2 C3 1.519(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.534(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C8 1.526(3) . ?
C5 C9 1.541(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N2 C14 1.466(6) . ?
N2 C10 1.48(3) . ?
C10 C16 1.52(2) . ?
C10 C15 1.52(3) . ?
C10 C11 1.55(2) . ?
C11 C12 1.536(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.458(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.556(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C18 1.517(8) . ?
C14 C17 1.546(7) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N2A C10A 1.47(5) . ?
N2A C14A 1.540(12) . ?
C10A C11A 1.45(4) . ?
C10A C15A 1.54(5) . ?
C10A C16A 1.60(5) . ?
C11A C12A 1.635(14) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C13A 1.727(14) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.492(12) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C18A 1.445(15) . ?
C14A C17A 1.453(15) . ?
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 H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 C24 1.534(2) . ?
C19 C25 1.538(2) . ?
C19 C20 1.539(2) . ?
C20 C21 1.520(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.537(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.528(2) . ?
C23 C27 1.547(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.528(3) . ?
C28 C29 1.534(3) . ?
C28 C34 1.540(3) . ?
C29 C30 1.514(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.519(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.536(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C35 1.527(2) . ?
C32 C36 1.540(3) . ?
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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.531(3) . ?
C37 C42 1.534(3) . ?
C37 C43 1.539(3) . ?
C38 C39 1.517(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.514(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.532(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C44 1.524(3) . ?
C41 C45 1.538(3) . ?
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 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.533(2) . ?
C46 C51 1.533(3) . ?
C46 C52 1.539(3) . ?
C47 C48 1.520(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.520(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.537(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C53 1.527(3) . ?
C50 C54 1.540(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C61 1.528(4) . ?
C55 C56 1.529(3) . ?
C55 C60 1.541(3) . ?
C56 C57 1.522(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.517(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.526(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C62 1.528(3) . ?
C59 C63 1.531(3) . ?
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 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C70 1.531(3) . ?
C64 C65 1.533(3) . ?
C64 C69 1.533(3) . ?
C65 C66 1.524(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.522(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.540(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C71 1.526(3) . ?
C68 C72 1.528(3) . ?
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 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.524(3) . ?
C73 C78 1.529(3) . ?
C73 C79 1.542(3) . ?
C74 C75 1.522(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.523(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.541(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C80 1.523(3) . ?
C77 C81 1.536(3) . ?
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 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C87 1.529(3) . ?
C82 C88 1.532(3) . ?
C82 C83 1.536(3) . ?
C83 C84 1.504(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.512(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.532(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C90 1.527(4) . ?
C86 C89 1.534(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
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 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N11 C91 1.34(2) . ?
N11 C95 1.675(19) . ?
C91 C97 1.542(11) . ?
C91 C92 1.548(11) . ?
C91 C96 1.567(14) . ?
C92 C93 1.524(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.537(7) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.523(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C98 1.529(10) . ?
C95 C99 1.545(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
N11A C91A 1.28(2) . ?
N11A C95A 1.63(2) . ?
C91A C96A 1.513(13) . ?
C91A C97A 1.528(12) . ?
C91A C92A 1.533(12) . ?
C92A C93A 1.469(8) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C93A C94A 1.561(8) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C94A C95A 1.531(12) . ?
C94A H94C 0.9900 . ?
C94A H94D 0.9900 . ?
C95A C98A 1.506(15) . ?
C95A C99A 1.513(12) . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C100 C101 1.519(3) . ?
C100 C106 1.528(3) . ?
C100 C105 1.531(3) . ?
C101 C102 1.502(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.521(3) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.531(3) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 C108 1.524(3) . ?
C104 C107 1.528(3) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C6 165.3(2) . . . . ?
Ga1 N1 C1 C6 -22.1(3) . . . . ?
C5 N1 C1 C7 -76.3(2) . . . . ?
Ga1 N1 C1 C7 96.36(19) . . . . ?
C5 N1 C1 C2 48.2(3) . . . . ?
Ga1 N1 C1 C2 -139.18(16) . . . . ?
N1 C1 C2 C3 -51.6(3) . . . . ?
C6 C1 C2 C3 -168.9(2) . . . . ?
C7 C1 C2 C3 74.3(3) . . . . ?
C1 C2 C3 C4 57.1(3) . . . . ?
C2 C3 C4 C5 -56.7(3) . . . . ?
C1 N1 C5 C8 -166.28(18) . . . . ?
Ga1 N1 C5 C8 21.4(2) . . . . ?
C1 N1 C5 C4 -48.2(2) . . . . ?
Ga1 N1 C5 C4 139.45(15) . . . . ?
C1 N1 C5 C9 75.8(2) . . . . ?
Ga1 N1 C5 C9 -96.58(18) . . . . ?
C3 C4 C5 N1 51.1(2) . . . . ?
C3 C4 C5 C8 169.50(18) . . . . ?
C3 C4 C5 C9 -74.9(2) . . . . ?
C14 N2 C10 C16 -72.8(17) . . . . ?
Ga2 N2 C10 C16 107.0(15) . . . . ?
C14 N2 C10 C15 169.2(9) . . . . ?
Ga2 N2 C10 C15 -11.0(18) . . . . ?
C14 N2 C10 C11 49.5(16) . . . . ?
Ga2 N2 C10 C11 -130.7(11) . . . . ?
N2 C10 C11 C12 -55.9(16) . . . . ?
C16 C10 C11 C12 70.9(16) . . . . ?
C15 C10 C11 C12 -177.4(10) . . . . ?
C10 C11 C12 C13 61.8(11) . . . . ?
C11 C12 C13 C14 -59.6(6) . . . . ?
C10 N2 C14 C18 75.2(11) . . . . ?
Ga2 N2 C14 C18 -104.6(4) . . . . ?
C10 N2 C14 C17 -157.5(11) . . . . ?
Ga2 N2 C14 C17 22.7(5) . . . . ?
C10 N2 C14 C13 -47.3(11) . . . . ?
Ga2 N2 C14 C13 132.9(3) . . . . ?
C12 C13 C14 N2 53.0(6) . . . . ?
C12 C13 C14 C18 -72.5(6) . . . . ?
C12 C13 C14 C17 166.7(4) . . . . ?
C14A N2A C10A C11A 45(4) . . . . ?
Ga2 N2A C10A C11A -154(2) . . . . ?
C14A N2A C10A C15A 166.5(13) . . . . ?
Ga2 N2A C10A C15A -33(3) . . . . ?
C14A N2A C10A C16A -75(3) . . . . ?
Ga2 N2A C10A C16A 85(3) . . . . ?
N2A C10A C11A C12A -50(4) . . . . ?
C15A C10A C11A C12A -166(2) . . . . ?
C16A C10A C11A C12A 68(3) . . . . ?
C10A C11A C12A C13A 61(2) . . . . ?
C11A C12A C13A C14A -67.1(11) . . . . ?
C12A C13A C14A C18A -71.0(12) . . . . ?
C12A C13A C14A C17A -177.6(9) . . . . ?
C12A C13A C14A N2A 58.1(10) . . . . ?
C10A N2A C14A C18A 79(2) . . . . ?
Ga2 N2A C14A C18A -82.3(10) . . . . ?
C10A N2A C14A C17A -176(2) . . . . ?
Ga2 N2A C14A C17A 22.4(9) . . . . ?
C10A N2A C14A C13A -50(2) . . . . ?
Ga2 N2A C14A C13A 148.2(7) . . . . ?
C23 N3 C19 C24 166.01(15) . . . . ?
Ga3 N3 C19 C24 -19.19(18) . . . . ?
C23 N3 C19 C25 -75.72(19) . . . . ?
Ga3 N3 C19 C25 99.08(15) . . . . ?
C23 N3 C19 C20 48.3(2) . . . . ?
Ga3 N3 C19 C20 -136.87(13) . . . . ?
N3 C19 C20 C21 -51.1(2) . . . . ?
C24 C19 C20 C21 -169.25(16) . . . . ?
C25 C19 C20 C21 74.3(2) . . . . ?
C19 C20 C21 C22 56.2(2) . . . . ?
C20 C21 C22 C23 -56.7(2) . . . . ?
C19 N3 C23 C26 -166.16(14) . . . . ?
Ga3 N3 C23 C26 19.16(18) . . . . ?
C19 N3 C23 C22 -48.5(2) . . . . ?
Ga3 N3 C23 C22 136.81(13) . . . . ?
C19 N3 C23 C27 75.73(19) . . . . ?
Ga3 N3 C23 C27 -98.95(16) . . . . ?
C21 C22 C23 N3 51.7(2) . . . . ?
C21 C22 C23 C26 169.98(16) . . . . ?
C21 C22 C23 C27 -74.2(2) . . . . ?
C32 N4 C28 C33 165.63(17) . . . . ?
Ga4 N4 C28 C33 -17.2(2) . . . . ?
C32 N4 C28 C29 47.4(2) . . . . ?
Ga4 N4 C28 C29 -135.36(14) . . . . ?
C32 N4 C28 C34 -76.3(2) . . . . ?
Ga4 N4 C28 C34 100.87(16) . . . . ?
N4 C28 C29 C30 -49.7(2) . . . . ?
C33 C28 C29 C30 -168.27(16) . . . . ?
C34 C28 C29 C30 75.2(2) . . . . ?
C28 C29 C30 C31 56.2(2) . . . . ?
C29 C30 C31 C32 -57.3(2) . . . . ?
C28 N4 C32 C35 -166.16(15) . . . . ?
Ga4 N4 C32 C35 16.61(19) . . . . ?
C28 N4 C32 C31 -48.7(2) . . . . ?
Ga4 N4 C32 C31 134.06(13) . . . . ?
C28 N4 C32 C36 75.2(2) . . . . ?
Ga4 N4 C32 C36 -102.04(16) . . . . ?
C30 C31 C32 N4 52.2(2) . . . . ?
C30 C31 C32 C35 170.08(17) . . . . ?
C30 C31 C32 C36 -73.6(2) . . . . ?
C41 N5 C37 C38 45.8(2) . . . . ?
Ga5 N5 C37 C38 -157.85(13) . . . . ?
C41 N5 C37 C42 162.83(16) . . . . ?
Ga5 N5 C37 C42 -40.82(19) . . . . ?
C41 N5 C37 C43 -78.3(2) . . . . ?
Ga5 N5 C37 C43 78.10(17) . . . . ?
N5 C37 C38 C39 -51.2(2) . . . . ?
C42 C37 C38 C39 -168.24(18) . . . . ?
C43 C37 C38 C39 74.6(2) . . . . ?
C37 C38 C39 C40 57.3(2) . . . . ?
C38 C39 C40 C41 -56.4(2) . . . . ?
C37 N5 C41 C44 -161.24(16) . . . . ?
Ga5 N5 C41 C44 42.18(18) . . . . ?
C37 N5 C41 C40 -44.5(2) . . . . ?
Ga5 N5 C41 C40 158.91(13) . . . . ?
C37 N5 C41 C45 79.7(2) . . . . ?
Ga5 N5 C41 C45 -76.83(18) . . . . ?
C39 C40 C41 N5 48.9(2) . . . . ?
C39 C40 C41 C44 165.60(17) . . . . ?
C39 C40 C41 C45 -77.0(2) . . . . ?
C50 N6 C46 C47 46.1(2) . . . . ?
Ga6 N6 C46 C47 -146.51(12) . . . . ?
C50 N6 C46 C51 163.29(15) . . . . ?
Ga6 N6 C46 C51 -29.29(18) . . . . ?
C50 N6 C46 C52 -78.1(2) . . . . ?
Ga6 N6 C46 C52 89.37(17) . . . . ?
N6 C46 C47 C48 -51.8(2) . . . . ?
C51 C46 C47 C48 -169.37(16) . . . . ?
C52 C46 C47 C48 74.2(2) . . . . ?
C46 C47 C48 C49 59.1(2) . . . . ?
C47 C48 C49 C50 -57.9(2) . . . . ?
C46 N6 C50 C53 -162.74(15) . . . . ?
Ga6 N6 C50 C53 30.03(19) . . . . ?
C46 N6 C50 C49 -44.9(2) . . . . ?
Ga6 N6 C50 C49 147.85(13) . . . . ?
C46 N6 C50 C54 78.7(2) . . . . ?
Ga6 N6 C50 C54 -88.51(16) . . . . ?
C48 C49 C50 N6 49.6(2) . . . . ?
C48 C49 C50 C53 167.88(16) . . . . ?
C48 C49 C50 C54 -75.6(2) . . . . ?
C59 N7 C55 C61 -78.2(2) . . . . ?
Ga7 N7 C55 C61 94.3(2) . . . . ?
C59 N7 C55 C56 45.5(3) . . . . ?
Ga7 N7 C55 C56 -142.04(16) . . . . ?
C59 N7 C55 C60 161.8(2) . . . . ?
Ga7 N7 C55 C60 -25.7(2) . . . . ?
N7 C55 C56 C57 -49.5(3) . . . . ?
C61 C55 C56 C57 75.6(3) . . . . ?
C60 C55 C56 C57 -166.3(2) . . . . ?
C55 C56 C57 C58 56.4(3) . . . . ?
C56 C57 C58 C59 -57.6(3) . . . . ?
C55 N7 C59 C58 -46.5(2) . . . . ?
Ga7 N7 C59 C58 141.02(15) . . . . ?
C55 N7 C59 C62 -164.1(2) . . . . ?
Ga7 N7 C59 C62 23.5(2) . . . . ?
C55 N7 C59 C63 77.4(2) . . . . ?
Ga7 N7 C59 C63 -95.0(2) . . . . ?
C57 C58 C59 N7 51.7(2) . . . . ?
C57 C58 C59 C62 169.4(2) . . . . ?
C57 C58 C59 C63 -74.3(3) . . . . ?
C68 N8 C64 C70 -78.0(2) . . . . ?
Ga8 N8 C64 C70 88.60(19) . . . . ?
C68 N8 C64 C65 46.5(2) . . . . ?
Ga8 N8 C64 C65 -146.94(14) . . . . ?
C68 N8 C64 C69 163.17(18) . . . . ?
Ga8 N8 C64 C69 -30.3(2) . . . . ?
N8 C64 C65 C66 -50.7(2) . . . . ?
C70 C64 C65 C66 75.8(2) . . . . ?
C69 C64 C65 C66 -168.34(19) . . . . ?
C64 C65 C66 C67 57.8(3) . . . . ?
C65 C66 C67 C68 -58.7(3) . . . . ?
C64 N8 C68 C71 -164.84(19) . . . . ?
Ga8 N8 C68 C71 28.4(2) . . . . ?
C64 N8 C68 C72 76.4(2) . . . . ?
Ga8 N8 C68 C72 -90.30(19) . . . . ?
C64 N8 C68 C67 -46.9(2) . . . . ?
Ga8 N8 C68 C67 146.38(15) . . . . ?
C66 C67 C68 N8 52.1(3) . . . . ?
C66 C67 C68 C71 170.0(2) . . . . ?
C66 C67 C68 C72 -73.2(3) . . . . ?
C77 N9 C73 C74 47.8(2) . . . . ?
Ga9 N9 C73 C74 -134.55(15) . . . . ?
C77 N9 C73 C78 166.17(18) . . . . ?
Ga9 N9 C73 C78 -16.1(2) . . . . ?
C77 N9 C73 C79 -76.1(2) . . . . ?
Ga9 N9 C73 C79 101.54(18) . . . . ?
N9 C73 C74 C75 -52.0(2) . . . . ?
C78 C73 C74 C75 -170.68(19) . . . . ?
C79 C73 C74 C75 73.7(2) . . . . ?
C73 C74 C75 C76 58.3(3) . . . . ?
C74 C75 C76 C77 -58.3(3) . . . . ?
C73 N9 C77 C80 -165.11(18) . . . . ?
Ga9 N9 C77 C80 17.2(2) . . . . ?
C73 N9 C77 C81 76.3(2) . . . . ?
Ga9 N9 C77 C81 -101.33(19) . . . . ?
C73 N9 C77 C76 -47.2(2) . . . . ?
Ga9 N9 C77 C76 135.09(16) . . . . ?
C75 C76 C77 N9 51.6(3) . . . . ?
C75 C76 C77 C80 169.6(2) . . . . ?
C75 C76 C77 C81 -73.5(3) . . . . ?
C86 N10 C82 C87 163.5(2) . . . . ?
Ga10 N10 C82 C87 -23.2(2) . . . . ?
C86 N10 C82 C88 -77.5(3) . . . . ?
Ga10 N10 C82 C88 95.7(2) . . . . ?
C86 N10 C82 C83 46.0(3) . . . . ?
Ga10 N10 C82 C83 -140.75(16) . . . . ?
N10 C82 C83 C84 -50.3(3) . . . . ?
C87 C82 C83 C84 -168.0(2) . . . . ?
C88 C82 C83 C84 75.5(3) . . . . ?
C82 C83 C84 C85 57.5(3) . . . . ?
C83 C84 C85 C86 -58.4(3) . . . . ?
C82 N10 C86 C90 76.9(3) . . . . ?
Ga10 N10 C86 C90 -96.3(2) . . . . ?
C82 N10 C86 C85 -47.4(3) . . . . ?
Ga10 N10 C86 C85 139.41(16) . . . . ?
C82 N10 C86 C89 -164.5(2) . . . . ?
Ga10 N10 C86 C89 22.3(3) . . . . ?
C84 C85 C86 N10 52.4(3) . . . . ?
C84 C85 C86 C90 -73.4(3) . . . . ?
C84 C85 C86 C89 170.1(2) . . . . ?
C95 N11 C91 C97 -77.6(15) . . . . ?
Ga11 N11 C91 C97 109.6(16) . . . . ?
C95 N11 C91 C92 46.4(17) . . . . ?
Ga11 N11 C91 C92 -126.3(15) . . . . ?
C95 N11 C91 C96 162.5(12) . . . . ?
Ga11 N11 C91 C96 -10(2) . . . . ?
N11 C91 C92 C93 -56.1(12) . . . . ?
C97 C91 C92 C93 69.1(7) . . . . ?
C96 C91 C92 C93 -169.7(7) . . . . ?
C91 C92 C93 C94 59.6(7) . . . . ?
C92 C93 C94 C95 -59.3(7) . . . . ?
C93 C94 C95 C98 171.8(5) . . . . ?
C93 C94 C95 C99 -73.7(7) . . . . ?
C93 C94 C95 N11 50.7(11) . . . . ?
C91 N11 C95 C94 -45.6(17) . . . . ?
Ga11 N11 C95 C94 128.4(10) . . . . ?
C91 N11 C95 C98 -165.9(11) . . . . ?
Ga11 N11 C95 C98 8.0(15) . . . . ?
C91 N11 C95 C99 79.4(16) . . . . ?
Ga11 N11 C95 C99 -106.7(11) . . . . ?
C95A N11A C91A C96A 156.7(14) . . . . ?
Ga11 N11A C91A C96A -15(2) . . . . ?
C95A N11A C91A C97A -84.1(18) . . . . ?
Ga11 N11A C91A C97A 104.0(17) . . . . ?
C95A N11A C91A C92A 38(2) . . . . ?
Ga11 N11A C91A C92A -134.3(13) . . . . ?
N11A C91A C92A C93A -46.3(16) . . . . ?
C96A C91A C92A C93A -166.8(6) . . . . ?
C97A C91A C92A C93A 76.1(8) . . . . ?
C91A C92A C93A C94A 52.0(8) . . . . ?
C92A C93A C94A C95A -51.4(9) . . . . ?
C93A C94A C95A C98A 161.5(8) . . . . ?
C93A C94A C95A C99A -79.5(8) . . . . ?
C93A C94A C95A N11A 40.5(13) . . . . ?
C91A N11A C95A C98A -152.2(16) . . . . ?
Ga11 N11A C95A C98A 20.7(16) . . . . ?
C91A N11A C95A C99A 83(2) . . . . ?
Ga11 N11A C95A C99A -103.7(12) . . . . ?
C91A N11A C95A C94A -37(2) . . . . ?
Ga11 N11A C95A C94A 136.4(11) . . . . ?
C104 N12 C100 C101 48.4(2) . . . . ?
Ga12 N12 C100 C101 -138.65(17) . . . . ?
C104 N12 C100 C106 -76.0(2) . . . . ?
Ga12 N12 C100 C106 96.98(19) . . . . ?
C104 N12 C100 C105 166.2(2) . . . . ?
Ga12 N12 C100 C105 -20.8(2) . . . . ?
N12 C100 C101 C102 -50.9(3) . . . . ?
C106 C100 C101 C102 75.5(3) . . . . ?
C105 C100 C101 C102 -168.9(2) . . . . ?
C100 C101 C102 C103 56.4(3) . . . . ?
C101 C102 C103 C104 -56.2(3) . . . . ?
C100 N12 C104 C108 75.8(2) . . . . ?
Ga12 N12 C104 C108 -97.2(2) . . . . ?
C100 N12 C104 C107 -165.18(17) . . . . ?
Ga12 N12 C104 C107 21.8(2) . . . . ?
C100 N12 C104 C103 -48.4(2) . . . . ?
Ga12 N12 C104 C103 138.63(15) . . . . ?
C102 C103 C104 N12 50.6(3) . . . . ?
C102 C103 C104 C108 -75.1(3) . . . . ?
C102 C103 C104 C107 168.4(2) . . . . ?
