# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gabbianpco
_database_code_depnum_ccdc_archive 'CCDC 2479698'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2025-08-10 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H60 Ga N2 O2 P2, 0.5(C7 H8)'
_chemical_formula_sum            'C83.50 H64 Ga N2 O2 P2'
_chemical_formula_weight         1259.02

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.6204(4)
_cell_length_b                   24.5542(5)
_cell_length_c                   25.5396(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12931.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21636
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      29.54

_exptl_crystal_description       prism
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             5248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.527
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   'CAP 43.121a'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            159357
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18904
_reflns_number_gt                12761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CAP 43.121a'
_computing_cell_refinement       'CAP 43.121a'
_computing_data_reduction        'CAP 43.121a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2019/2'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+6.8670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18904
_refine_ls_number_parameters     838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.24666(2) 0.31682(2) 0.70646(2) 0.01255(5) Uani 1 1 d . . . . .
P1 P 0.20112(3) 0.39480(2) 0.74381(2) 0.02302(12) Uani 1 1 d . . . . .
P2 P 0.19547(3) 0.23331(2) 0.73132(2) 0.01888(11) Uani 1 1 d . . . . .
O1 O 0.21893(9) 0.34580(8) 0.84222(6) 0.0403(4) Uani 1 1 d . . . . .
O2 O 0.08033(7) 0.29025(8) 0.71262(7) 0.0368(4) Uani 1 1 d . . . . .
N1 N 0.26374(7) 0.31879(6) 0.63060(6) 0.0125(3) Uani 1 1 d . . . . .
N2 N 0.34097(7) 0.31456(6) 0.71498(6) 0.0117(3) Uani 1 1 d . . . . .
C1 C 0.32780(8) 0.31391(7) 0.62270(7) 0.0119(3) Uani 1 1 d . . . . .
C2 C 0.36912(8) 0.31203(7) 0.66780(7) 0.0120(3) Uani 1 1 d . . . . .
C3 C 0.43647(9) 0.30876(7) 0.65022(7) 0.0137(4) Uani 1 1 d . . . . .
C4 C 0.43328(9) 0.30902(7) 0.59476(7) 0.0144(4) Uani 1 1 d . . . . .
C5 C 0.36854(9) 0.31206(7) 0.57589(7) 0.0136(4) Uani 1 1 d . . . . .
C6 C 0.35837(10) 0.31349(8) 0.52260(7) 0.0172(4) Uani 1 1 d . . . . .
H6A H 0.315736 0.315364 0.508621 0.021 Uiso 1 1 calc R U . . .
C7 C 0.41327(10) 0.31208(9) 0.48916(8) 0.0218(4) Uani 1 1 d . . . . .
H7A H 0.406545 0.312866 0.452369 0.026 Uiso 1 1 calc R U . . .
C8 C 0.47582(10) 0.30963(9) 0.50772(8) 0.0231(4) Uani 1 1 d . . . . .
H8A H 0.511186 0.309041 0.483882 0.028 Uiso 1 1 calc R U . . .
C9 C 0.48758(10) 0.30797(8) 0.56243(8) 0.0192(4) Uani 1 1 d . . . . .
C10 C 0.54877(10) 0.30636(9) 0.58832(9) 0.0242(5) Uani 1 1 d . . . . .
H10A H 0.587579 0.305692 0.568284 0.029 Uiso 1 1 calc R U . . .
C11 C 0.55202(10) 0.30577(9) 0.64191(9) 0.0238(5) Uani 1 1 d . . . . .
H11A H 0.593448 0.304256 0.658122 0.029 Uiso 1 1 calc R U . . .
C12 C 0.49618(9) 0.30734(8) 0.67406(8) 0.0183(4) Uani 1 1 d . . . . .
H12A H 0.499868 0.307400 0.711139 0.022 Uiso 1 1 calc R U . . .
C13 C 0.21907(8) 0.32491(8) 0.58771(7) 0.0128(4) Uani 1 1 d . . . . .
C14 C 0.20725(9) 0.37716(7) 0.56717(7) 0.0138(4) Uani 1 1 d . . . . .
C15 C 0.16260(9) 0.38218(8) 0.52651(8) 0.0173(4) Uani 1 1 d . . . . .
H15A H 0.154931 0.417145 0.511846 0.021 Uiso 1 1 calc R U . . .
C16 C 0.12886(9) 0.33760(8) 0.50667(8) 0.0168(4) Uani 1 1 d . . . . .
C17 C 0.14209(9) 0.28680(8) 0.52740(7) 0.0162(4) Uani 1 1 d . . . . .
H17A H 0.119345 0.256125 0.514125 0.019 Uiso 1 1 calc R U . . .
C18 C 0.18756(9) 0.27890(7) 0.56706(7) 0.0137(4) Uani 1 1 d . . . . .
C19 C 0.24248(9) 0.42718(7) 0.58839(7) 0.0151(4) Uani 1 1 d . . . . .
H19A H 0.281811 0.413316 0.607020 0.018 Uiso 1 1 calc R U . . .
C20 C 0.20373(10) 0.45944(8) 0.62867(8) 0.0176(4) Uani 1 1 d . . . . .
C21 C 0.23709(11) 0.49586(9) 0.66058(8) 0.0234(5) Uani 1 1 d . . . . .
H21A H 0.282675 0.499656 0.656632 0.028 Uiso 1 1 calc R U . . .
C22 C 0.20506(12) 0.52680(9) 0.69809(9) 0.0292(5) Uani 1 1 d . . . . .
H22A H 0.228606 0.551088 0.719928 0.035 Uiso 1 1 calc R U . . .
C23 C 0.13823(12) 0.52183(9) 0.70333(9) 0.0301(5) Uani 1 1 d . . . . .
H23A H 0.115880 0.542471 0.729103 0.036 Uiso 1 1 calc R U . . .
C24 C 0.10449(11) 0.48693(9) 0.67110(9) 0.0266(5) Uani 1 1 d . . . . .
H24A H 0.058691 0.484189 0.674184 0.032 Uiso 1 1 calc R U . . .
C25 C 0.13703(10) 0.45569(8) 0.63407(8) 0.0214(4) Uani 1 1 d . . . . .
H25A H 0.113282 0.431524 0.612251 0.026 Uiso 1 1 calc R U . . .
C26 C 0.26712(10) 0.46436(8) 0.54475(8) 0.0170(4) Uani 1 1 d . . . . .
C27 C 0.22946(10) 0.50670(8) 0.52541(8) 0.0223(4) Uani 1 1 d . . . . .
H27A H 0.187531 0.512875 0.539634 0.027 Uiso 1 1 calc R U . . .
C28 C 0.25221(11) 0.54020(9) 0.48553(9) 0.0266(5) Uani 1 1 d . . . . .
H28A H 0.225538 0.568515 0.472177 0.032 Uiso 1 1 calc R U . . .
C29 C 0.31379(12) 0.53223(9) 0.46532(9) 0.0284(5) Uani 1 1 d . . . . .
H29A H 0.329668 0.555272 0.438334 0.034 Uiso 1 1 calc R U . . .
C30 C 0.35217(11) 0.49045(9) 0.48466(8) 0.0237(5) Uani 1 1 d . . . . .
H30A H 0.394547 0.484906 0.471073 0.028 Uiso 1 1 calc R U . . .
C31 C 0.32850(10) 0.45663(8) 0.52402(8) 0.0195(4) Uani 1 1 d . . . . .
H31A H 0.354842 0.427827 0.536856 0.023 Uiso 1 1 calc R U . . .
C32 C 0.07995(11) 0.34476(9) 0.46331(9) 0.0262(5) Uani 1 1 d . . . . .
H32A H 0.061268 0.309298 0.454216 0.039 Uiso 1 1 calc R U . . .
H32B H 0.101396 0.360308 0.432501 0.039 Uiso 1 1 calc R U . . .
H32C H 0.045418 0.369314 0.475030 0.039 Uiso 1 1 calc R U . . .
C33 C 0.20716(9) 0.22148(7) 0.58325(7) 0.0143(4) Uani 1 1 d . . . . .
H33A H 0.228184 0.224986 0.618369 0.017 Uiso 1 1 calc R U . . .
C34 C 0.15099(9) 0.18152(8) 0.59027(7) 0.0160(4) Uani 1 1 d . . . . .
C35 C 0.09140(9) 0.19829(8) 0.61041(8) 0.0180(4) Uani 1 1 d . . . . .
H35A H 0.084061 0.235891 0.616854 0.022 Uiso 1 1 calc R U . . .
C36 C 0.04264(10) 0.16103(9) 0.62120(8) 0.0215(4) Uani 1 1 d . . . . .
H36A H 0.002244 0.173412 0.634546 0.026 Uiso 1 1 calc R U . . .
C37 C 0.05231(11) 0.10610(9) 0.61272(9) 0.0276(5) Uani 1 1 d . . . . .
H37A H 0.018922 0.080582 0.620143 0.033 Uiso 1 1 calc R U . . .
C38 C 0.11136(12) 0.08885(9) 0.59325(10) 0.0367(6) Uani 1 1 d . . . . .
H38A H 0.118736 0.051118 0.587604 0.044 Uiso 1 1 calc R U . . .
C39 C 0.16016(11) 0.12618(9) 0.58183(9) 0.0293(5) Uani 1 1 d . . . . .
H39A H 0.200273 0.113628 0.568070 0.035 Uiso 1 1 calc R U . . .
C40 C 0.25954(9) 0.20072(8) 0.54618(8) 0.0166(4) Uani 1 1 d . . . . .
C41 C 0.24949(10) 0.19712(8) 0.49231(8) 0.0198(4) Uani 1 1 d . . . . .
H41A H 0.208385 0.206604 0.478196 0.024 Uiso 1 1 calc R U . . .
C42 C 0.29849(11) 0.17991(8) 0.45897(9) 0.0263(5) Uani 1 1 d . . . . .
H42A H 0.290980 0.177940 0.422323 0.032 Uiso 1 1 calc R U . . .
C43 C 0.35852(11) 0.16558(9) 0.47934(10) 0.0295(5) Uani 1 1 d . . . . .
H43A H 0.392208 0.153770 0.456643 0.035 Uiso 1 1 calc R U . . .
C44 C 0.36919(11) 0.16853(9) 0.53263(10) 0.0302(5) Uani 1 1 d . . . . .
H44A H 0.410254 0.158829 0.546681 0.036 Uiso 1 1 calc R U . . .
C45 C 0.31980(10) 0.18570(9) 0.56563(9) 0.0223(4) Uani 1 1 d . . . . .
H45A H 0.327382 0.187208 0.602287 0.027 Uiso 1 1 calc R U . . .
C46 C 0.37827(8) 0.32289(8) 0.76173(7) 0.0126(4) Uani 1 1 d . . . . .
C47 C 0.38882(9) 0.27853(7) 0.79535(7) 0.0133(3) Uani 1 1 d . . . . .
C48 C 0.42641(9) 0.28648(8) 0.84004(7) 0.0153(4) Uani 1 1 d . . . . .
H48A H 0.433210 0.256848 0.863312 0.018 Uiso 1 1 calc R U . . .
C49 C 0.45420(9) 0.33665(8) 0.85142(7) 0.0149(4) Uani 1 1 d . . . . .
C50 C 0.43974(9) 0.38053(8) 0.81899(7) 0.0155(4) Uani 1 1 d . . . . .
H50A H 0.456310 0.415472 0.827724 0.019 Uiso 1 1 calc R U . . .
C51 C 0.40175(9) 0.37502(8) 0.77408(7) 0.0134(4) Uani 1 1 d . . . . .
C52 C 0.36336(9) 0.22253(8) 0.78016(7) 0.0144(4) Uani 1 1 d . . . . .
H52A H 0.322911 0.229386 0.759598 0.017 Uiso 1 1 calc R U . . .
C53 C 0.40968(10) 0.19406(7) 0.74258(7) 0.0166(4) Uani 1 1 d . . . . .
C54 C 0.38496(11) 0.16423(8) 0.70086(8) 0.0229(4) Uani 1 1 d . . . . .
H54A H 0.339352 0.161712 0.696201 0.028 Uiso 1 1 calc R U . . .
C55 C 0.42589(12) 0.13818(9) 0.66602(9) 0.0300(5) Uani 1 1 d . . . . .
H55A H 0.408223 0.117694 0.637869 0.036 Uiso 1 1 calc R U . . .
C56 C 0.49221(12) 0.14181(9) 0.67197(9) 0.0309(5) Uani 1 1 d . . . . .
H56A H 0.520311 0.124020 0.647958 0.037 Uiso 1 1 calc R U . . .
C57 C 0.51744(11) 0.17150(10) 0.71311(10) 0.0318(5) Uani 1 1 d . . . . .
H57A H 0.563094 0.174381 0.717272 0.038 Uiso 1 1 calc R U . . .
C58 C 0.47637(10) 0.19715(9) 0.74841(9) 0.0235(4) Uani 1 1 d . . . . .
H58A H 0.494197 0.217051 0.776881 0.028 Uiso 1 1 calc R U . . .
C59 C 0.34256(9) 0.18762(8) 0.82675(7) 0.0151(4) Uani 1 1 d . . . . .
C60 C 0.36701(10) 0.13588(8) 0.83589(8) 0.0198(4) Uani 1 1 d . . . . .
H60A H 0.400392 0.121903 0.814061 0.024 Uiso 1 1 calc R U . . .
C61 C 0.34302(11) 0.10417(9) 0.87687(8) 0.0239(5) Uani 1 1 d . . . . .
H61A H 0.360263 0.068849 0.882900 0.029 Uiso 1 1 calc R U . . .
C62 C 0.29424(11) 0.12398(9) 0.90873(8) 0.0242(5) Uani 1 1 d . . . . .
H62A H 0.277708 0.102232 0.936442 0.029 Uiso 1 1 calc R U . . .
C63 C 0.26955(10) 0.17571(9) 0.90008(8) 0.0226(4) Uani 1 1 d . . . . .
H63A H 0.236317 0.189633 0.922099 0.027 Uiso 1 1 calc R U . . .
C64 C 0.29343(10) 0.20719(8) 0.85920(8) 0.0198(4) Uani 1 1 d . . . . .
H64A H 0.276071 0.242493 0.853274 0.024 Uiso 1 1 calc R U . . .
C65 C 0.50112(9) 0.34304(8) 0.89634(8) 0.0189(4) Uani 1 1 d . . . . .
H65A H 0.494181 0.313704 0.921749 0.028 Uiso 1 1 calc R U . . .
H65B H 0.493994 0.378296 0.913382 0.028 Uiso 1 1 calc R U . . .
H65C H 0.545664 0.341271 0.883068 0.028 Uiso 1 1 calc R U . . .
C66 C 0.38778(9) 0.42395(7) 0.73893(7) 0.0144(4) Uani 1 1 d . . . . .
H66A H 0.349438 0.413441 0.717194 0.017 Uiso 1 1 calc R U . . .
C67 C 0.36758(9) 0.47565(8) 0.76856(8) 0.0175(4) Uani 1 1 d . . . . .
C68 C 0.33114(10) 0.47273(9) 0.81430(8) 0.0237(4) Uani 1 1 d . . . . .
H68A H 0.322751 0.438273 0.829805 0.028 Uiso 1 1 calc R U . . .
C69 C 0.30684(11) 0.51969(10) 0.83759(10) 0.0325(5) Uani 1 1 d . . . . .
H69A H 0.282243 0.517114 0.868944 0.039 Uiso 1 1 calc R U . . .
C70 C 0.31834(12) 0.57029(10) 0.81525(11) 0.0361(6) Uani 1 1 d . . . . .
H70A H 0.301681 0.602358 0.831136 0.043 Uiso 1 1 calc R U . . .
C71 C 0.35396(12) 0.57358(9) 0.77003(11) 0.0336(6) Uani 1 1 d . . . . .
H71A H 0.361547 0.608084 0.754365 0.040 Uiso 1 1 calc R U . . .
C72 C 0.37920(10) 0.52665(8) 0.74679(9) 0.0249(5) Uani 1 1 d . . . . .
H72A H 0.404519 0.529588 0.715842 0.030 Uiso 1 1 calc R U . . .
C73 C 0.44248(9) 0.43507(7) 0.70034(7) 0.0150(4) Uani 1 1 d . . . . .
C74 C 0.50642(10) 0.44088(9) 0.71624(8) 0.0228(4) Uani 1 1 d . . . . .
H74A H 0.517152 0.436238 0.752133 0.027 Uiso 1 1 calc R U . . .
C75 C 0.55478(11) 0.45331(10) 0.68073(9) 0.0283(5) Uani 1 1 d . . . . .
H75A H 0.598156 0.457802 0.692506 0.034 Uiso 1 1 calc R U . . .
C76 C 0.54039(11) 0.45922(10) 0.62821(9) 0.0283(5) Uani 1 1 d . . . . .
H76A H 0.573758 0.467342 0.603775 0.034 Uiso 1 1 calc R U . . .
C77 C 0.47689(11) 0.45322(9) 0.61148(8) 0.0251(5) Uani 1 1 d . . . . .
H77A H 0.466580 0.457123 0.575419 0.030 Uiso 1 1 calc R U . . .
C78 C 0.42850(10) 0.44155(8) 0.64727(8) 0.0191(4) Uani 1 1 d . . . . .
H78A H 0.385008 0.437875 0.635508 0.023 Uiso 1 1 calc R U . . .
C79 C 0.21253(10) 0.36416(9) 0.80038(8) 0.0242(5) Uani 1 1 d . . . . .
C80 C 0.12927(10) 0.26743(10) 0.72024(8) 0.0259(5) Uani 1 1 d . . . . .
C1S C -0.0170(2) 0.50286(18) 0.52728(14) 0.0358(12) Uani 0.5 1 d G . P A -1
C2S C -0.04708(16) 0.47168(15) 0.48892(18) 0.035(3) Uani 0.5 1 d G . P A -1
H2SA H -0.086495 0.453277 0.496532 0.041 Uiso 0.5 1 calc R U P A -1
C3S C -0.0195(2) 0.46742(16) 0.43941(15) 0.0364(12) Uani 0.5 1 d G . P A -1
H3SA H -0.040124 0.446109 0.413193 0.044 Uiso 0.5 1 calc R U P A -1
C4S C 0.0381(2) 0.4943(2) 0.42827(16) 0.062(5) Uani 0.5 1 d G . P A -1
H4SA H 0.056955 0.491439 0.394437 0.074 Uiso 0.5 1 calc R U P A -1
C5S C 0.06825(17) 0.52553(17) 0.4666(2) 0.058(2) Uani 0.5 1 d G . P A -1
H5SA H 0.107665 0.543936 0.459020 0.069 Uiso 0.5 1 calc R U P A -1
C6S C 0.0407(2) 0.52979(15) 0.51614(18) 0.043(3) Uani 0.5 1 d G . P A -1
H6SA H 0.061295 0.551105 0.542359 0.052 Uiso 0.5 1 calc R U P A -1
C7S C -0.0463(5) 0.5071(4) 0.5788(4) 0.072(4) Uani 0.5 1 d . . P A -1
H7SA H -0.057877 0.470716 0.591452 0.108 Uiso 0.5 1 calc R U P A -1
H7SB H -0.085439 0.529681 0.576707 0.108 Uiso 0.5 1 calc R U P A -1
H7SC H -0.015409 0.523897 0.603137 0.108 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9576(15) . ?
Ga1 N1 1.9696(15) . ?
Ga1 P1 2.3363(6) . ?
Ga1 P2 2.3922(6) . ?
P1 C79 1.646(2) . ?
P2 C80 1.626(2) . ?
O1 C79 1.167(3) . ?
O2 C80 1.171(3) . ?
N1 C1 1.342(2) . ?
N1 C13 1.439(2) . ?
N2 C2 1.339(2) . ?
N2 C46 1.435(2) . ?
C1 C2 1.433(2) . ?
C1 C5 1.462(2) . ?
C2 C3 1.462(2) . ?
C3 C12 1.374(3) . ?
C3 C4 1.418(3) . ?
C4 C9 1.391(3) . ?
C4 C5 1.421(3) . ?
C5 C6 1.377(3) . ?
C6 C7 1.418(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.376(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.419(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.425(3) . ?
C10 C11 1.370(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.415(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.406(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.527(3) . ?
C15 C16 1.393(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(3) . ?
C16 C32 1.508(3) . ?
C17 C18 1.394(3) . ?
C17 H17A 0.9500 . ?
C18 C33 1.524(3) . ?
C19 C20 1.525(3) . ?
C19 C26 1.528(3) . ?
C19 H19A 1.0000 . ?
C20 C25 1.385(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.389(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.377(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.385(3) . ?
C26 C27 1.388(3) . ?
C27 C28 1.391(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C40 1.524(3) . ?
C33 C34 1.529(3) . ?
C33 H33A 1.0000 . ?
C34 C39 1.389(3) . ?
C34 C35 1.394(3) . ?
C35 C36 1.387(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.392(3) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.388(3) . ?
C40 C41 1.394(3) . ?
C41 C42 1.387(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.381(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.387(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.404(3) . ?
C46 C51 1.404(3) . ?
C47 C48 1.393(3) . ?
C47 C52 1.522(3) . ?
C48 C49 1.389(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.391(3) . ?
C49 C65 1.509(3) . ?
C50 C51 1.395(3) . ?
C50 H50A 0.9500 . ?
C51 C66 1.527(3) . ?
C52 C53 1.524(3) . ?
C52 C59 1.528(3) . ?
C52 H52A 1.0000 . ?
C53 C58 1.385(3) . ?
C53 C54 1.390(3) . ?
C54 C55 1.383(3) . ?
C54 H54A 0.9500 . ?
C55 C56 1.379(3) . ?
C55 H55A 0.9500 . ?
C56 C57 1.381(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.388(3) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.387(3) . ?
C59 C64 1.394(3) . ?
C60 C61 1.395(3) . ?
C60 H60A 0.9500 . ?
C61 C62 1.382(3) . ?
C61 H61A 0.9500 . ?
C62 C63 1.386(3) . ?
C62 H62A 0.9500 . ?
C63 C64 1.389(3) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C73 1.523(3) . ?
C66 C67 1.535(3) . ?
C66 H66A 1.0000 . ?
C67 C72 1.391(3) . ?
C67 C68 1.391(3) . ?
C68 C69 1.391(3) . ?
C68 H68A 0.9500 . ?
C69 C70 1.388(4) . ?
C69 H69A 0.9500 . ?
C70 C71 1.371(4) . ?
C70 H70A 0.9500 . ?
C71 C72 1.397(3) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.387(3) . ?
C73 C78 1.395(3) . ?
C74 C75 1.382(3) . ?
C74 H74A 0.9500 . ?
C75 C76 1.382(3) . ?
C75 H75A 0.9500 . ?
C76 C77 1.385(3) . ?
C76 H76A 0.9500 . ?
C77 C78 1.383(3) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.453(10) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

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 N1 86.13(6) . . ?
N2 Ga1 P1 112.16(5) . . ?
N1 Ga1 P1 116.96(5) . . ?
N2 Ga1 P2 112.62(5) . . ?
N1 Ga1 P2 111.16(5) . . ?
P1 Ga1 P2 114.63(2) . . ?
C79 P1 Ga1 85.78(8) . . ?
C80 P2 Ga1 83.26(8) . . ?
C1 N1 C13 121.66(15) . . ?
C1 N1 Ga1 108.77(12) . . ?
C13 N1 Ga1 129.57(12) . . ?
C2 N2 C46 121.54(15) . . ?
C2 N2 Ga1 109.38(11) . . ?
C46 N2 Ga1 128.38(12) . . ?
N1 C1 C2 117.85(16) . . ?
N1 C1 C5 133.75(16) . . ?
C2 C1 C5 108.34(15) . . ?
N2 C2 C1 117.65(16) . . ?
N2 C2 C3 133.70(16) . . ?
C1 C2 C3 108.64(15) . . ?
C12 C3 C4 118.97(17) . . ?
C12 C3 C2 135.77(18) . . ?
C4 C3 C2 105.22(16) . . ?
C9 C4 C3 123.74(18) . . ?
C9 C4 C5 123.74(17) . . ?
C3 C4 C5 112.50(16) . . ?
C6 C5 C4 118.65(17) . . ?
C6 C5 C1 136.04(17) . . ?
C4 C5 C1 105.30(15) . . ?
C5 C6 C7 118.22(18) . . ?
C5 C6 H6A 120.9 . . ?
C7 C6 H6A 120.9 . . ?
C8 C7 C6 122.82(18) . . ?
C8 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
C7 C8 C9 120.05(18) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C4 C9 C8 116.52(18) . . ?
C4 C9 C10 115.96(18) . . ?
C8 C9 C10 127.51(19) . . ?
C11 C10 C9 120.46(19) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 122.65(19) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C3 C12 C11 118.21(18) . . ?
C3 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C18 C13 C14 120.84(16) . . ?
C18 C13 N1 119.84(16) . . ?
C14 C13 N1 119.32(16) . . ?
C15 C14 C13 118.22(17) . . ?
C15 C14 C19 120.53(17) . . ?
C13 C14 C19 121.25(16) . . ?
C16 C15 C14 122.14(18) . . ?
C16 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
C17 C16 C15 118.11(17) . . ?
C17 C16 C32 121.24(18) . . ?
C15 C16 C32 120.64(18) . . ?
C16 C17 C18 122.47(18) . . ?
C16 C17 H17A 118.8 . . ?
C18 C17 H17A 118.8 . . ?
C17 C18 C13 118.14(17) . . ?
C17 C18 C33 120.29(17) . . ?
C13 C18 C33 121.27(16) . . ?
C20 C19 C14 114.09(15) . . ?
C20 C19 C26 110.87(16) . . ?
C14 C19 C26 112.34(15) . . ?
C20 C19 H19A 106.3 . . ?
C14 C19 H19A 106.3 . . ?
C26 C19 H19A 106.3 . . ?
C25 C20 C21 118.36(19) . . ?
C25 C20 C19 123.58(18) . . ?
C21 C20 C19 118.03(18) . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C21 C22 C23 119.3(2) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C20 C25 C24 120.7(2) . . ?
C20 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C31 C26 C27 118.55(19) . . ?
C31 C26 C19 120.06(18) . . ?
C27 C26 C19 121.40(18) . . ?
C26 C27 C28 121.0(2) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C26 C31 C30 121.0(2) . . ?
C26 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C16 C32 H32A 109.5 . . ?
C16 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C16 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C33 C40 109.20(15) . . ?
C18 C33 C34 115.14(15) . . ?
C40 C33 C34 113.28(15) . . ?
C18 C33 H33A 106.2 . . ?
C40 C33 H33A 106.2 . . ?
C34 C33 H33A 106.2 . . ?
C39 C34 C35 117.79(19) . . ?
C39 C34 C33 120.44(18) . . ?
C35 C34 C33 121.43(17) . . ?
C36 C35 C34 121.15(19) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C36 C37 C38 118.9(2) . . ?
C36 C37 H37A 120.6 . . ?
C38 C37 H37A 120.6 . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
C34 C39 C38 120.9(2) . . ?
C34 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C45 C40 C41 117.99(19) . . ?
C45 C40 C33 120.08(18) . . ?
C41 C40 C33 121.92(18) . . ?
C42 C41 C40 121.1(2) . . ?
C42 C41 H41A 119.4 . . ?
C40 C41 H41A 119.4 . . ?
C41 C42 C43 119.8(2) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C45 119.9(2) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C44 C45 C40 121.4(2) . . ?
C44 C45 H45A 119.3 . . ?
C40 C45 H45A 119.3 . . ?
C47 C46 C51 121.09(16) . . ?
C47 C46 N2 118.77(16) . . ?
C51 C46 N2 120.11(16) . . ?
C48 C47 C46 118.58(17) . . ?
C48 C47 C52 121.81(16) . . ?
C46 C47 C52 119.45(16) . . ?
C49 C48 C47 121.67(17) . . ?
C49 C48 H48A 119.2 . . ?
C47 C48 H48A 119.2 . . ?
C48 C49 C50 118.27(17) . . ?
C48 C49 C65 121.05(17) . . ?
C50 C49 C65 120.63(17) . . ?
C49 C50 C51 122.31(18) . . ?
C49 C50 H50A 118.8 . . ?
C51 C50 H50A 118.8 . . ?
C50 C51 C46 117.81(17) . . ?
C50 C51 C66 120.85(17) . . ?
C46 C51 C66 121.33(16) . . ?
C47 C52 C53 111.03(15) . . ?
C47 C52 C59 113.90(15) . . ?
C53 C52 C59 114.16(15) . . ?
C47 C52 H52A 105.6 . . ?
C53 C52 H52A 105.6 . . ?
C59 C52 H52A 105.6 . . ?
C58 C53 C54 118.38(19) . . ?
C58 C53 C52 121.96(18) . . ?
C54 C53 C52 119.66(18) . . ?
C55 C54 C53 120.9(2) . . ?
C55 C54 H54A 119.6 . . ?
C53 C54 H54A 119.6 . . ?
C56 C55 C54 120.3(2) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C55 C56 C57 119.5(2) . . ?
C55 C56 H56A 120.3 . . ?
C57 C56 H56A 120.3 . . ?
C56 C57 C58 120.3(2) . . ?
C56 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
C53 C58 C57 120.7(2) . . ?
C53 C58 H58A 119.6 . . ?
C57 C58 H58A 119.6 . . ?
C60 C59 C64 118.68(18) . . ?
C60 C59 C52 122.88(18) . . ?
C64 C59 C52 118.27(17) . . ?
C59 C60 C61 120.6(2) . . ?
C59 C60 H60A 119.7 . . ?
C61 C60 H60A 119.7 . . ?
C62 C61 C60 120.2(2) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 119.7(2) . . ?
C61 C62 H62A 120.1 . . ?
C63 C62 H62A 120.1 . . ?
C62 C63 C64 119.9(2) . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C63 C64 C59 120.8(2) . . ?
C63 C64 H64A 119.6 . . ?
C59 C64 H64A 119.6 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C73 C66 C51 112.45(15) . . ?
C73 C66 C67 111.82(15) . . ?
C51 C66 C67 114.33(15) . . ?
C73 C66 H66A 105.8 . . ?
C51 C66 H66A 105.8 . . ?
C67 C66 H66A 105.8 . . ?
C72 C67 C68 118.37(19) . . ?
C72 C67 C66 120.05(18) . . ?
C68 C67 C66 121.19(18) . . ?
C67 C68 C69 120.7(2) . . ?
C67 C68 H68A 119.6 . . ?
C69 C68 H68A 119.6 . . ?
C70 C69 C68 120.3(2) . . ?
C70 C69 H69A 119.8 . . ?
C68 C69 H69A 119.8 . . ?
C71 C70 C69 119.4(2) . . ?
C71 C70 H70A 120.3 . . ?
C69 C70 H70A 120.3 . . ?
C70 C71 C72 120.6(2) . . ?
C70 C71 H71A 119.7 . . ?
C72 C71 H71A 119.7 . . ?
C67 C72 C71 120.6(2) . . ?
C67 C72 H72A 119.7 . . ?
C71 C72 H72A 119.7 . . ?
C74 C73 C78 117.99(18) . . ?
C74 C73 C66 122.22(17) . . ?
C78 C73 C66 119.76(17) . . ?
C75 C74 C73 121.1(2) . . ?
C75 C74 H74A 119.4 . . ?
C73 C74 H74A 119.4 . . ?
C76 C75 C74 120.4(2) . . ?
C76 C75 H75A 119.8 . . ?
C74 C75 H75A 119.8 . . ?
C75 C76 C77 119.4(2) . . ?
C75 C76 H76A 120.3 . . ?
C77 C76 H76A 120.3 . . ?
C78 C77 C76 120.0(2) . . ?
C78 C77 H77A 120.0 . . ?
C76 C77 H77A 120.0 . . ?
C77 C78 C73 121.10(19) . . ?
C77 C78 H78A 119.4 . . ?
C73 C78 H78A 119.4 . . ?
O1 C79 P1 175.1(2) . . ?
O2 C80 P2 177.5(2) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 119.5(6) . . ?
C6S C1S C7S 120.5(6) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_refine_diff_density_max         0.812
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.071

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga01
_database_code_depnum_ccdc_archive 'CCDC 2479701'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2025-08-10 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C97 H75 Ga N2, 0.625(C4 H10 O2)'
_chemical_formula_sum            'C99.50 H81.25 Ga N2 O1.25'
_chemical_formula_weight         1394.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -z'

_cell_length_a                   13.327(4)
_cell_length_b                   13.562(4)
_cell_length_c                   21.365(10)
_cell_angle_alpha                90.675(15)
_cell_angle_beta                 102.827(14)
_cell_angle_gamma                97.442(7)
_cell_volume                     3730(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2694
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      22.30

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.422
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4984
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33442
_diffrn_reflns_av_unetI/netI     0.2134
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.769
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             20973
_reflns_number_gt                9062
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20973
_refine_ls_number_parameters     1059
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.2146
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.1821
_refine_ls_wR_factor_gt          0.1549
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.36271(3) 0.22808(3) 0.70221(2) 0.02637(12) Uani 1 1 d . . . . .
N1 N 0.23368(18) 0.2748(2) 0.68550(13) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.41775(18) 0.3343(2) 0.76165(12) 0.0247(7) Uani 1 1 d . . . . .
C1 C 0.2441(2) 0.3628(3) 0.72084(16) 0.0272(8) Uani 1 1 d . . . . .
C2 C 0.3390(2) 0.3937(3) 0.76147(15) 0.0234(8) Uani 1 1 d . . . . .
C3 C 0.3339(2) 0.4862(3) 0.79536(17) 0.0294(8) Uani 1 1 d . . . . .
C4 C 0.2326(2) 0.5114(3) 0.76972(17) 0.0311(9) Uani 1 1 d . . . . .
C5 C 0.1743(2) 0.4367(3) 0.72452(17) 0.0313(9) Uani 1 1 d . . . . .
C6 C 0.1955(3) 0.5937(3) 0.7887(2) 0.0398(10) Uani 1 1 d . . . . .
C7 C 0.2641(3) 0.6575(3) 0.8371(2) 0.0471(11) Uani 1 1 d . . . . .
H7 H 0.242548 0.715922 0.851818 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3610(3) 0.6348(3) 0.86242(19) 0.0436(10) Uani 1 1 d . . . . .
H8 H 0.405320 0.677717 0.895448 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3981(3) 0.5511(3) 0.84205(17) 0.0333(9) Uani 1 1 d . . . . .
H9 H 0.467019 0.538922 0.860167 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0910(3) 0.6051(3) 0.7574(2) 0.0618(14) Uani 1 1 d . . . . .
H10 H 0.061567 0.661843 0.767352 0.074 Uiso 1 1 calc R U . . .
C11 C 0.0336(3) 0.5337(3) 0.7132(2) 0.0607(14) Uani 1 1 d . . . . .
H11 H -0.035660 0.542068 0.693084 0.073 Uiso 1 1 calc R U . . .
C12 C 0.0734(3) 0.4489(3) 0.6966(2) 0.0470(11) Uani 1 1 d . . . . .
H12 H 0.031171 0.400354 0.666241 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1287(2) 0.2348(3) 0.65285(16) 0.0263(8) Uani 1 1 d . . . . .
C14 C 0.0597(2) 0.1914(3) 0.68815(16) 0.0281(8) Uani 1 1 d . . . . .
C15 C -0.0425(2) 0.1586(3) 0.65491(16) 0.0328(9) Uani 1 1 d . . . . .
H15 H -0.090157 0.127096 0.677966 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0762(2) 0.1704(3) 0.59019(17) 0.0306(9) Uani 1 1 d . . . . .
C17 C -0.0058(2) 0.2137(3) 0.55644(16) 0.0308(9) Uani 1 1 d . . . . .
H17 H -0.028536 0.221781 0.511635 0.037 Uiso 1 1 calc R U . . .
C18 C 0.0979(2) 0.2458(3) 0.58651(16) 0.0279(8) Uani 1 1 d . . . . .
C19 C 0.0933(2) 0.1805(3) 0.75973(16) 0.0322(9) Uani 1 1 d . . . . .
H19 H 0.170925 0.190037 0.769332 0.039 Uiso 1 1 calc R U . . .
C20 C 0.0650(3) 0.2606(3) 0.80027(17) 0.0363(10) Uani 1 1 d . . . . .
C21 C 0.1391(3) 0.3105(3) 0.85009(19) 0.0462(11) Uani 1 1 d . . . . .
H21 H 0.207176 0.292304 0.859324 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1177(3) 0.3853(4) 0.8866(2) 0.0550(13) Uani 1 1 d . . . . .
H22 H 0.171230 0.418824 0.919740 0.066 Uiso 1 1 calc R U . . .
C23 C 0.0192(3) 0.4127(4) 0.8757(2) 0.0623(14) Uani 1 1 d . . . . .
H23 H 0.004337 0.465106 0.900631 0.075 Uiso 1 1 calc R U . . .
C24 C -0.0570(3) 0.3615(4) 0.8276(2) 0.0680(15) Uani 1 1 d . . . . .
H24 H -0.125815 0.377582 0.820179 0.082 Uiso 1 1 calc R U . . .
C25 C -0.0348(3) 0.2878(4) 0.7905(2) 0.0580(13) Uani 1 1 d . . . . .
H25 H -0.088535 0.254385 0.757293 0.070 Uiso 1 1 calc R U . . .
C26 C 0.0622(2) 0.0752(3) 0.78083(17) 0.0333(9) Uani 1 1 d . . . . .
C27 C 0.0946(3) -0.0039(3) 0.7542(2) 0.0479(11) Uani 1 1 d . . . . .
H27 H 0.130859 0.007517 0.720850 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0764(3) -0.1002(3) 0.7744(2) 0.0530(12) Uani 1 1 d . . . . .
H28 H 0.099610 -0.153361 0.754656 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0254(3) -0.1183(4) 0.8223(2) 0.0535(13) Uani 1 1 d . . . . .
H29 H 0.013771 -0.183622 0.837148 0.064 Uiso 1 1 calc R U . . .
C30 C -0.0089(3) -0.0403(4) 0.8486(2) 0.0651(15) Uani 1 1 d . . . . .
H30 H -0.046006 -0.052027 0.881546 0.078 Uiso 1 1 calc R U . . .
C31 C 0.0096(3) 0.0565(4) 0.8279(2) 0.0535(12) Uani 1 1 d . . . . .
H31 H -0.014812 0.109509 0.847037 0.064 Uiso 1 1 calc R U . . .
C32 C -0.1874(2) 0.1342(3) 0.55465(17) 0.0406(10) Uani 1 1 d . . . . .
H32A H -0.206774 0.175181 0.517559 0.061 Uiso 1 1 calc R U . . .
H32B H -0.234294 0.139444 0.583616 0.061 Uiso 1 1 calc R U . . .
H32C H -0.192815 0.064598 0.539888 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1751(2) 0.2919(3) 0.54952(16) 0.0301(9) Uani 1 1 d . . . . .
H33 H 0.241846 0.266759 0.569234 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1510(2) 0.2578(3) 0.47934(17) 0.0309(9) Uani 1 1 d . . . . .
C35 C 0.1286(2) 0.1565(3) 0.46168(17) 0.0364(10) Uani 1 1 d . . . . .
H35 H 0.120973 0.109893 0.493731 0.044 Uiso 1 1 calc R U . . .
C36 C 0.1172(3) 0.1220(3) 0.39929(18) 0.0412(10) Uani 1 1 d . . . . .
H36 H 0.100718 0.052644 0.388753 0.049 Uiso 1 1 calc R U . . .
C37 C 0.1293(3) 0.1866(3) 0.35303(19) 0.0466(11) Uani 1 1 d . . . . .
H37 H 0.123286 0.163170 0.310087 0.056 Uiso 1 1 calc R U . . .
C38 C 0.1508(3) 0.2876(4) 0.3693(2) 0.0542(13) Uani 1 1 d . . . . .
H38 H 0.159226 0.333753 0.337157 0.065 Uiso 1 1 calc R U . . .
C39 C 0.1600(3) 0.3217(3) 0.43158(19) 0.0447(11) Uani 1 1 d . . . . .
H39 H 0.172819 0.391328 0.441426 0.054 Uiso 1 1 calc R U . . .
C40 C 0.1972(3) 0.4040(3) 0.56055(16) 0.0338(9) Uani 1 1 d . . . . .
C41 C 0.1182(3) 0.4633(3) 0.5525(2) 0.0532(12) Uani 1 1 d . . . . .
H41 H 0.047779 0.433484 0.540032 0.064 Uiso 1 1 calc R U . . .
C42 C 0.1409(4) 0.5644(4) 0.5625(2) 0.0654(14) Uani 1 1 d . . . . .
H42 H 0.085785 0.603750 0.556040 0.079 Uiso 1 1 calc R U . . .
C43 C 0.2411(4) 0.6100(4) 0.5815(2) 0.0597(13) Uani 1 1 d . . . . .
H43 H 0.255495 0.680280 0.587977 0.072 Uiso 1 1 calc R U . . .
C44 C 0.3193(3) 0.5537(3) 0.59085(19) 0.0477(11) Uani 1 1 d . . . . .
H44 H 0.389075 0.584819 0.604196 0.057 Uiso 1 1 calc R U . . .
C45 C 0.2988(3) 0.4514(3) 0.58123(17) 0.0404(10) Uani 1 1 d . . . . .
H45 H 0.354681 0.412926 0.588827 0.048 Uiso 1 1 calc R U . . .
C46 C 0.5118(2) 0.3557(3) 0.81160(15) 0.0234(8) Uani 1 1 d . . . . .
C47 C 0.5935(2) 0.4235(3) 0.80036(16) 0.0262(8) Uani 1 1 d . . . . .
C48 C 0.6845(2) 0.4400(3) 0.84908(16) 0.0294(9) Uani 1 1 d . . . . .
H48 H 0.741662 0.484585 0.842049 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6938(2) 0.3938(3) 0.90667(16) 0.0288(8) Uani 1 1 d . . . . .
C50 C 0.6091(2) 0.3317(3) 0.91723(16) 0.0302(8) Uani 1 1 d . . . . .
H50 H 0.613372 0.302109 0.957639 0.036 Uiso 1 1 calc R U . . .
C51 C 0.5169(2) 0.3113(3) 0.86978(15) 0.0251(8) Uani 1 1 d . . . . .
C52 C 0.5850(2) 0.4806(3) 0.73876(16) 0.0300(9) Uani 1 1 d . . . . .
H52 H 0.509648 0.471539 0.716946 0.036 Uiso 1 1 calc R U . . .
C53 C 0.6167(3) 0.5915(3) 0.75228(17) 0.0371(9) Uani 1 1 d . . . . .
C54 C 0.5417(4) 0.6551(4) 0.7500(2) 0.0576(13) Uani 1 1 d . . . . .
H54 H 0.470228 0.628522 0.738972 0.069 Uiso 1 1 calc R U . . .
C55 C 0.5702(5) 0.7580(4) 0.7638(2) 0.0837(18) Uani 1 1 d . . . . .
H55 H 0.518582 0.800702 0.761962 0.100 Uiso 1 1 calc R U . . .
C56 C 0.6736(6) 0.7957(5) 0.7798(3) 0.0884(19) Uani 1 1 d . U . . .
H56 H 0.693265 0.864804 0.790441 0.106 Uiso 1 1 calc R U . . .
C57 C 0.7487(5) 0.7358(4) 0.7809(2) 0.0714(17) Uani 1 1 d . . . . .
H57 H 0.819926 0.763348 0.791221 0.086 Uiso 1 1 calc R U . . .
C58 C 0.7205(3) 0.6339(3) 0.76674(18) 0.0494(12) Uani 1 1 d . . . . .
H58 H 0.773008 0.592664 0.766972 0.059 Uiso 1 1 calc R U . . .
C59 C 0.6409(3) 0.4425(3) 0.69156(17) 0.0337(9) Uani 1 1 d . . . . .
C60 C 0.6335(3) 0.4880(3) 0.63317(19) 0.0461(11) Uani 1 1 d . . . . .
H60 H 0.593970 0.541752 0.624658 0.055 Uiso 1 1 calc R U . . .
C61 C 0.6818(4) 0.4574(4) 0.5875(2) 0.0623(14) Uani 1 1 d . . . . .
H61 H 0.675120 0.489375 0.547721 0.075 Uiso 1 1 calc R U . . .
C62 C 0.7401(3) 0.3800(4) 0.5995(2) 0.0650(15) Uani 1 1 d . . . . .
H62 H 0.776057 0.360045 0.568821 0.078 Uiso 1 1 calc R U . . .
C63 C 0.7459(3) 0.3318(4) 0.6561(2) 0.0627(14) Uani 1 1 d . . . . .
H63 H 0.783644 0.276675 0.663825 0.075 Uiso 1 1 calc R U . . .
C64 C 0.6972(3) 0.3632(3) 0.70191(18) 0.0425(11) Uani 1 1 d . . . . .
H64 H 0.702466 0.329883 0.741128 0.051 Uiso 1 1 calc R U . . .
C65 C 0.7928(2) 0.4139(3) 0.95895(17) 0.0450(11) Uani 1 1 d . . . . .
H65A H 0.837597 0.363129 0.955506 0.067 Uiso 1 1 calc R U . . .
H65B H 0.775354 0.411822 1.001152 0.067 Uiso 1 1 calc R U . . .
H65C H 0.829425 0.479804 0.953903 0.067 Uiso 1 1 calc R U . . .
C66 C 0.4259(2) 0.2435(3) 0.88489(16) 0.0256(8) Uani 1 1 d . . . . .
H66 H 0.363595 0.254745 0.851265 0.031 Uiso 1 1 calc R U . . .
C67 C 0.4350(3) 0.1341(3) 0.87913(16) 0.0302(8) Uani 1 1 d . . . . .
C68 C 0.3511(3) 0.0665(3) 0.8493(2) 0.0467(11) Uani 1 1 d . . . . .
H68 H 0.287215 0.089869 0.831231 0.056 Uiso 1 1 calc R U . . .
C69 C 0.3571(3) -0.0338(3) 0.8450(2) 0.0618(14) Uani 1 1 d . . . . .
H69 H 0.297667 -0.077877 0.823583 0.074 Uiso 1 1 calc R U . . .
C70 C 0.4477(3) -0.0715(3) 0.8711(2) 0.0530(12) Uani 1 1 d . . . . .
H70 H 0.451691 -0.140788 0.868747 0.064 Uiso 1 1 calc R U . . .
C71 C 0.5305(3) -0.0061(3) 0.9002(2) 0.0543(12) Uani 1 1 d . . . . .
H71 H 0.594333 -0.030103 0.917609 0.065 Uiso 1 1 calc R U . . .
C72 C 0.5256(3) 0.0942(3) 0.9053(2) 0.0461(11) Uani 1 1 d . . . . .
H72 H 0.585337 0.137323 0.927263 0.055 Uiso 1 1 calc R U . . .
C73 C 0.4034(2) 0.2727(3) 0.94876(16) 0.0263(8) Uani 1 1 d . . . . .
C74 C 0.4029(3) 0.3713(3) 0.96468(18) 0.0357(9) Uani 1 1 d . . . . .
H74 H 0.420021 0.420632 0.936172 0.043 Uiso 1 1 calc R U . . .
C75 C 0.3784(2) 0.4002(3) 1.02025(18) 0.0358(9) Uani 1 1 d . . . . .
H75 H 0.379762 0.468936 1.030012 0.043 Uiso 1 1 calc R U . . .
C76 C 0.3520(3) 0.3313(3) 1.06192(18) 0.0404(10) Uani 1 1 d . . . . .
H76 H 0.333594 0.351107 1.100219 0.049 Uiso 1 1 calc R U . . .
C77 C 0.3526(3) 0.2330(3) 1.0471(2) 0.0573(13) Uani 1 1 d . . . . .
H77 H 0.335632 0.184024 1.075856 0.069 Uiso 1 1 calc R U . . .
C78 C 0.3779(3) 0.2039(3) 0.99066(19) 0.0505(11) Uani 1 1 d . . . . .
H78 H 0.377287 0.135259 0.981095 0.061 Uiso 1 1 calc R U . . .
C79 C 0.4136(2) 0.1221(3) 0.65716(16) 0.0279(8) Uani 1 1 d . . . . .
C80 C 0.4172(2) 0.1554(3) 0.58952(17) 0.0318(9) Uani 1 1 d . . . . .
C81 C 0.4617(3) 0.2502(3) 0.58091(18) 0.0400(10) Uani 1 1 d . . . . .
H81 H 0.488689 0.294708 0.617180 0.048 Uiso 1 1 calc R U . . .
C82 C 0.4677(3) 0.2819(4) 0.5204(2) 0.0542(12) Uani 1 1 d . . . . .
H82 H 0.497211 0.348131 0.515316 0.065 Uiso 1 1 calc R U . . .
C83 C 0.4309(3) 0.2176(4) 0.4672(2) 0.0580(14) Uani 1 1 d . . . . .
H83 H 0.433896 0.239291 0.425477 0.070 Uiso 1 1 calc R U . . .
C84 C 0.3904(3) 0.1233(4) 0.47565(19) 0.0498(12) Uani 1 1 d . . . . .
H84 H 0.366660 0.078235 0.439444 0.060 Uiso 1 1 calc R U . . .
C85 C 0.3829(2) 0.0913(3) 0.53546(18) 0.0400(10) Uani 1 1 d . . . . .
H85 H 0.354021 0.024638 0.539945 0.048 Uiso 1 1 calc R U . . .
C86 C 0.3372(2) 0.0269(3) 0.65525(17) 0.0327(9) Uani 1 1 d . . . . .
C87 C 0.2347(3) 0.0270(3) 0.61970(18) 0.0375(10) Uani 1 1 d . . . . .
H87 H 0.214877 0.086149 0.600110 0.045 Uiso 1 1 calc R U . . .
C88 C 0.1627(3) -0.0572(3) 0.6128(2) 0.0479(12) Uani 1 1 d . . . . .
H88 H 0.094285 -0.056135 0.587933 0.057 Uiso 1 1 calc R U . . .
C89 C 0.1896(3) -0.1429(4) 0.6419(2) 0.0567(13) Uani 1 1 d . . . . .
H89 H 0.140196 -0.201196 0.637123 0.068 Uiso 1 1 calc R U . . .
C90 C 0.2892(3) -0.1433(3) 0.6782(2) 0.0598(13) Uani 1 1 d . . . . .
H90 H 0.308031 -0.201864 0.698953 0.072 Uiso 1 1 calc R U . . .
C91 C 0.3617(3) -0.0588(3) 0.6844(2) 0.0485(11) Uani 1 1 d . . . . .
H91 H 0.429886 -0.060421 0.709418 0.058 Uiso 1 1 calc R U . . .
C92 C 0.5250(2) 0.1059(3) 0.69196(16) 0.0284(8) Uani 1 1 d . . . . .
C93 C 0.5831(3) 0.0551(3) 0.66043(19) 0.0527(12) Uani 1 1 d . . . . .
H93 H 0.555341 0.032732 0.616978 0.063 Uiso 1 1 calc R U . . .
C94 C 0.6821(3) 0.0357(4) 0.6910(2) 0.0566(13) Uani 1 1 d . . . . .
H94 H 0.720538 -0.000689 0.668604 0.068 Uiso 1 1 calc R U . . .
C95 C 0.7242(3) 0.0693(3) 0.7535(2) 0.0448(11) Uani 1 1 d . . . . .
H95 H 0.792340 0.058116 0.774197 0.054 Uiso 1 1 calc R U . . .
C96 C 0.6670(3) 0.1188(3) 0.7853(2) 0.0509(12) Uani 1 1 d . . . . .
H96 H 0.694734 0.141406 0.828727 0.061 Uiso 1 1 calc R U . . .
C97 C 0.5675(3) 0.1364(3) 0.75441(18) 0.0401(10) Uani 1 1 d . . . . .
H97 H 0.528343 0.170655 0.777477 0.048 Uiso 1 1 calc R U . . .
O1S O 0.9642(10) 0.2481(11) 1.0396(7) 0.038(4) Uani 0.25 1 d D U P A 1
O2S O 0.7763(8) 0.1103(9) 0.9718(6) 0.028(3) Uani 0.25 1 d D U P A 1
C1S C 1.0558(13) 0.3186(14) 1.0529(11) 0.032(6) Uani 0.25 1 d D U P A 1
H1SA H 1.044302 0.376562 1.026573 0.049 Uiso 0.25 1 calc R U P A 1
H1SB H 1.113433 0.288135 1.042762 0.049 Uiso 0.25 1 calc R U P A 1
H1SC H 1.072898 0.339726 1.098459 0.049 Uiso 0.25 1 calc R U P A 1
C2S C 0.9583(14) 0.1948(12) 0.9805(8) 0.023(4) Uani 0.25 1 d D U P A 1
H2SA H 1.027980 0.178979 0.978436 0.027 Uiso 0.25 1 calc R U P A 1
H2SB H 0.933909 0.236224 0.943879 0.027 Uiso 0.25 1 calc R U P A 1
C3S C 0.8827(9) 0.0981(13) 0.9764(13) 0.060(7) Uani 0.25 1 d D U P A 1
H3SA H 0.886938 0.057636 0.938471 0.072 Uiso 0.25 1 calc R U P A 1
H3SB H 0.906012 0.060034 1.014947 0.072 Uiso 0.25 1 calc R U P A 1
C4S C 0.760(3) 0.126(4) 1.0350(10) 0.056(12) Uani 0.25 1 d D U P A 1
H4SA H 0.685813 0.123128 1.032886 0.084 Uiso 0.25 1 calc R U P A 1
H4SB H 0.796566 0.190689 1.052895 0.084 Uiso 0.25 1 calc R U P A 1
H4SC H 0.787543 0.073253 1.062394 0.084 Uiso 0.25 1 calc R U P A 1
O1S' O 0.9778(10) 0.2187(11) 1.0366(7) 0.027(4) Uani 0.25 1 d D U P B 2
O2S' O 0.8252(15) 0.0336(11) 0.9863(9) 0.132(7) Uani 0.25 1 d D U P B 2
C1S' C 1.0743(10) 0.2829(12) 1.0499(9) 0.030(4) Uani 0.25 1 d D U P B 2
H1SD H 1.117320 0.264251 1.021188 0.044 Uiso 0.25 1 calc R U P B 2
H1SE H 1.110458 0.276598 1.094647 0.044 Uiso 0.25 1 calc R U P B 2
H1SF H 1.061313 0.351862 1.043149 0.044 Uiso 0.25 1 calc R U P B 2
C2S' C 0.9702(11) 0.1647(16) 0.9775(9) 0.044(6) Uani 0.25 1 d D U P B 2
H2SC H 1.015675 0.111818 0.984456 0.053 Uiso 0.25 1 calc R U P B 2
H2SD H 0.991973 0.209994 0.945542 0.053 Uiso 0.25 1 calc R U P B 2
C3S' C 0.8569(11) 0.1190(14) 0.9535(8) 0.040(5) Uani 0.25 1 d D U P B 2
H3SC H 0.812051 0.170416 0.957620 0.048 Uiso 0.25 1 calc R U P B 2
H3SD H 0.845180 0.100285 0.907310 0.048 Uiso 0.25 1 calc R U P B 2
C4S' C 0.7718(16) 0.0665(16) 1.0324(9) 0.065(6) Uani 0.25 1 d D U P B 2
H4SD H 0.785864 0.027288 1.070874 0.098 Uiso 0.25 1 calc R U P B 2
H4SE H 0.696964 0.057800 1.013754 0.098 Uiso 0.25 1 calc R U P B 2
H4SF H 0.796232 0.137037 1.044193 0.098 Uiso 0.25 1 calc R U P B 2
O1S" O 1.008(2) 0.206(2) 1.0298(14) 0.059(10) Uani 0.125 1 d D U P C 3
O2S" O 0.783(3) 0.142(2) 0.9754(19) 0.065(6) Uani 0.125 1 d D U P C 3
C1S" C 1.026(3) 0.306(2) 1.0565(17) 0.023(6) Uani 0.125 1 d D U P C 3
H1SG H 1.087374 0.312922 1.092488 0.034 Uiso 0.125 1 calc R U P C 3
H1SH H 0.965592 0.320025 1.071956 0.034 Uiso 0.125 1 calc R U P C 3
H1SI H 1.038749 0.352371 1.023532 0.034 Uiso 0.125 1 calc R U P C 3
C2S" C 0.936(2) 0.168(3) 0.9723(14) 0.023(6) Uani 0.125 1 d D U P C 3
H2SE H 0.978306 0.154939 0.941070 0.027 Uiso 0.125 1 calc R U P C 3
H2SF H 0.897035 0.222573 0.955650 0.027 Uiso 0.125 1 calc R U P C 3
C3S" C 0.855(2) 0.075(2) 0.968(2) 0.025(7) Uani 0.125 1 d D U P C 3
H3SE H 0.837883 0.038125 0.925986 0.030 Uiso 0.125 1 calc R U P C 3
H3SF H 0.870733 0.030066 1.003985 0.030 Uiso 0.125 1 calc R U P C 3
C4S" C 0.743(5) 0.122(7) 1.032(2) 0.044(19) Uani 0.125 1 d D U P C 3
H4SG H 0.683904 0.158214 1.030217 0.066 Uiso 0.125 1 calc R U P C 3
H4SH H 0.797766 0.144519 1.069890 0.066 Uiso 0.125 1 calc R U P C 3
H4SI H 0.721483 0.050634 1.033002 0.066 Uiso 0.125 1 calc R U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.870(3) . ?
Ga1 N1 1.871(3) . ?
Ga1 C79 1.991(4) . ?
N1 C1 1.379(4) . ?
N1 C13 1.449(4) . ?
N2 C2 1.403(4) . ?
N2 C46 1.449(4) . ?
C1 C2 1.376(4) . ?
C1 C5 1.466(5) . ?
C2 C3 1.458(5) . ?
C3 C9 1.381(5) . ?
C3 C4 1.427(4) . ?
C4 C6 1.369(5) . ?
C4 C5 1.416(5) . ?
C5 C12 1.377(4) . ?
C6 C7 1.418(5) . ?
C6 C10 1.433(5) . ?
C7 C8 1.360(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.371(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 C18 1.401(4) . ?
C14 C15 1.401(4) . ?
C14 C19 1.510(4) . ?
C15 C16 1.374(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 C32 1.522(4) . ?
C17 C18 1.399(4) . ?
C17 H17 0.9500 . ?
C18 C33 1.510(4) . ?
C19 C20 1.517(5) . ?
C19 C26 1.536(5) . ?
C19 H19 1.0000 . ?
C20 C21 1.382(5) . ?
C20 C25 1.398(5) . ?
C21 C22 1.368(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.357(5) . ?
C26 C27 1.369(5) . ?
C27 C28 1.388(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.356(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.368(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.515(5) . ?
C33 C40 1.517(5) . ?
C33 H33 1.0000 . ?
C34 C39 1.362(5) . ?
C34 C35 1.397(5) . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.351(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.389(5) . ?
C40 C45 1.394(4) . ?
C41 C42 1.368(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.367(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.351(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.379(4) . ?
C46 C47 1.396(4) . ?
C47 C48 1.403(4) . ?
C47 C52 1.525(4) . ?
C48 C49 1.375(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(4) . ?
C49 C65 1.519(4) . ?
C50 C51 1.402(4) . ?
C50 H50 0.9500 . ?
C51 C66 1.520(4) . ?
C52 C59 1.503(5) . ?
C52 C53 1.515(5) . ?
C52 H52 1.0000 . ?
C53 C58 1.392(5) . ?
C53 C54 1.396(6) . ?
C54 C55 1.408(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.382(5) . ?
C59 C60 1.388(5) . ?
C60 C61 1.370(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.379(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.511(5) . ?
C66 C73 1.519(5) . ?
C66 H66 1.0000 . ?
C67 C68 1.378(5) . ?
C67 C72 1.393(5) . ?
C68 C69 1.376(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.377(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.349(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.374(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.363(5) . ?
C73 C74 1.378(5) . ?
C74 C75 1.365(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.365(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.368(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.388(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.528(5) . ?
C79 C86 1.532(5) . ?
C79 C92 1.549(4) . ?
C80 C81 1.377(5) . ?
C80 C85 1.392(5) . ?
C81 C82 1.384(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.382(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.352(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.375(5) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C91 1.368(5) . ?
C86 C87 1.408(4) . ?
C87 C88 1.377(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.375(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.381(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.384(5) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 C97 1.365(5) . ?
C92 C93 1.374(5) . ?
C93 C94 1.396(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.377(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.358(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.396(5) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
O1S C1S 1.423(5) . ?
O1S C2S 1.428(5) . ?
O2S C4S 1.430(5) . ?
O2S C3S 1.430(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.535(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O1S' C1S' 1.426(5) . ?
O1S' C2S' 1.428(5) . ?
O2S' C3S' 1.427(5) . ?
O2S' C4S' 1.435(5) . ?
C1S' H1SD 0.9800 . ?
C1S' H1SE 0.9800 . ?
C1S' H1SF 0.9800 . ?
C2S' C3S' 1.527(5) . ?
C2S' H2SC 0.9900 . ?
C2S' H2SD 0.9900 . ?
C3S' H3SC 0.9900 . ?
C3S' H3SD 0.9900 . ?
C4S' H4SD 0.9800 . ?
C4S' H4SE 0.9800 . ?
C4S' H4SF 0.9800 . ?
O1S" C1S" 1.427(5) . ?
O1S" C2S" 1.427(5) . ?
O2S" C3S" 1.429(5) . ?
O2S" C4S" 1.430(5) . ?
C1S" H1SG 0.9800 . ?
C1S" H1SH 0.9800 . ?
C1S" H1SI 0.9800 . ?
C2S" C3S" 1.531(5) . ?
C2S" H2SE 0.9900 . ?
C2S" H2SF 0.9900 . ?
C3S" H3SE 0.9900 . ?
C3S" H3SF 0.9900 . ?
C4S" H4SG 0.9800 . ?
C4S" H4SH 0.9800 . ?
C4S" H4SI 0.9800 . ?

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 N1 90.02(12) . . ?
N2 Ga1 C79 138.36(12) . . ?
N1 Ga1 C79 130.58(13) . . ?
C1 N1 C13 115.9(3) . . ?
C1 N1 Ga1 108.08(19) . . ?
C13 N1 Ga1 135.4(2) . . ?
C2 N2 C46 117.5(3) . . ?
C2 N2 Ga1 107.5(2) . . ?
C46 N2 Ga1 134.0(2) . . ?
C2 C1 N1 117.4(3) . . ?
C2 C1 C5 109.0(3) . . ?
N1 C1 C5 133.6(3) . . ?
C1 C2 N2 116.9(3) . . ?
C1 C2 C3 109.2(3) . . ?
N2 C2 C3 133.9(3) . . ?
C9 C3 C4 116.5(4) . . ?
C9 C3 C2 137.8(3) . . ?
C4 C3 C2 105.6(3) . . ?
C6 C4 C5 124.9(3) . . ?
C6 C4 C3 124.7(3) . . ?
C5 C4 C3 110.4(3) . . ?
C12 C5 C4 117.4(3) . . ?
C12 C5 C1 136.9(4) . . ?
C4 C5 C1 105.7(3) . . ?
C4 C6 C7 116.6(3) . . ?
C4 C6 C10 116.1(4) . . ?
C7 C6 C10 127.3(4) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 123.0(4) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C3 C9 C8 119.4(3) . . ?
C3 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C6 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C6 C10 H10 120.1 . . ?
C10 C11 C12 122.5(4) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C5 C12 C11 119.4(4) . . ?
C5 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C18 121.7(3) . . ?
C14 C13 N1 119.7(3) . . ?
C18 C13 N1 118.5(3) . . ?
C13 C14 C15 117.6(3) . . ?
C13 C14 C19 121.4(3) . . ?
C15 C14 C19 121.0(3) . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 118.7(3) . . ?
C15 C16 C32 121.8(3) . . ?
C17 C16 C32 119.5(3) . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C33 121.8(3) . . ?
C13 C18 C33 120.3(3) . . ?
C14 C19 C20 114.5(3) . . ?
C14 C19 C26 113.2(3) . . ?
C20 C19 C26 112.4(3) . . ?
C14 C19 H19 105.2 . . ?
C20 C19 H19 105.2 . . ?
C26 C19 H19 105.2 . . ?
C21 C20 C25 116.5(4) . . ?
C21 C20 C19 120.3(3) . . ?
C25 C20 C19 123.3(3) . . ?
C22 C21 C20 122.2(4) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 118.0(4) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 121.5(4) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C31 C26 C27 117.5(4) . . ?
C31 C26 C19 123.3(4) . . ?
C27 C26 C19 119.0(3) . . ?
C26 C27 C28 122.3(4) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 118.4(5) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 120.5(5) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C16 C32 H32A 109.5 . . ?
C16 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C16 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C33 C34 114.5(3) . . ?
C18 C33 C40 111.8(3) . . ?
C34 C33 C40 113.8(3) . . ?
C18 C33 H33 105.2 . . ?
C34 C33 H33 105.2 . . ?
C40 C33 H33 105.2 . . ?
C39 C34 C35 116.8(4) . . ?
C39 C34 C33 122.6(4) . . ?
C35 C34 C33 120.3(3) . . ?
C36 C35 C34 122.1(4) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 118.9(4) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C34 C39 C38 121.4(4) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C45 117.2(4) . . ?
C41 C40 C33 122.0(3) . . ?
C45 C40 C33 120.8(3) . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 121.6(5) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C42 119.1(5) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 120.9(4) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
C51 C46 C47 121.8(3) . . ?
C51 C46 N2 119.1(3) . . ?
C47 C46 N2 119.1(3) . . ?
C46 C47 C48 117.4(3) . . ?
C46 C47 C52 122.3(3) . . ?
C48 C47 C52 120.2(3) . . ?
C49 C48 C47 122.3(3) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C48 C49 C50 118.4(3) . . ?
C48 C49 C65 121.2(3) . . ?
C50 C49 C65 120.3(3) . . ?
C49 C50 C51 121.6(3) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C46 C51 C50 118.3(3) . . ?
C46 C51 C66 122.7(3) . . ?
C50 C51 C66 119.0(3) . . ?
C59 C52 C53 110.7(3) . . ?
C59 C52 C47 114.6(3) . . ?
C53 C52 C47 112.1(3) . . ?
C59 C52 H52 106.3 . . ?
C53 C52 H52 106.3 . . ?
C47 C52 H52 106.3 . . ?
C58 C53 C54 117.6(4) . . ?
C58 C53 C52 121.8(4) . . ?
C54 C53 C52 120.6(4) . . ?
C53 C54 C55 121.1(5) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 119.1(6) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C57 C56 C55 121.2(6) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 119.8(5) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 121.2(5) . . ?
C53 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C64 C59 C60 117.7(4) . . ?
C64 C59 C52 124.1(3) . . ?
C60 C59 C52 118.2(4) . . ?
C61 C60 C59 121.7(5) . . ?
C61 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
C60 C61 C62 119.6(4) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C63 C62 C61 119.7(4) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 120.2(5) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C59 121.0(4) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C73 112.4(3) . . ?
C67 C66 C51 113.7(3) . . ?
C73 C66 C51 112.1(3) . . ?
C67 C66 H66 106.0 . . ?
C73 C66 H66 106.0 . . ?
C51 C66 H66 106.0 . . ?
C68 C67 C72 115.7(4) . . ?
C68 C67 C66 121.2(3) . . ?
C72 C67 C66 123.0(3) . . ?
C69 C68 C67 122.1(4) . . ?
C69 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C68 C69 C70 121.1(4) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C71 C70 C69 117.4(4) . . ?
C71 C70 H70 121.3 . . ?
C69 C70 H70 121.3 . . ?
C70 C71 C72 122.1(4) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C71 C72 C67 121.5(4) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
C78 C73 C74 117.4(4) . . ?
C78 C73 C66 122.4(4) . . ?
C74 C73 C66 120.1(3) . . ?
C75 C74 C73 121.9(4) . . ?
C75 C74 H74 119.1 . . ?
C73 C74 H74 119.1 . . ?
C76 C75 C74 120.7(4) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 118.3(4) . . ?
C75 C76 H76 120.9 . . ?
C77 C76 H76 120.9 . . ?
C76 C77 C78 120.9(4) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C77 120.9(4) . . ?
C73 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C80 C79 C86 111.4(3) . . ?
C80 C79 C92 107.9(3) . . ?
C86 C79 C92 110.9(3) . . ?
C80 C79 Ga1 108.3(2) . . ?
C86 C79 Ga1 107.2(2) . . ?
C92 C79 Ga1 111.3(2) . . ?
C81 C80 C85 117.5(4) . . ?
C81 C80 C79 119.8(3) . . ?
C85 C80 C79 122.5(4) . . ?
C80 C81 C82 121.1(4) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 H81 119.4 . . ?
C83 C82 C81 120.2(4) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C84 C83 C82 118.9(4) . . ?
C84 C83 H83 120.6 . . ?
C82 C83 H83 120.6 . . ?
C83 C84 C85 121.5(4) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C84 C85 C80 120.7(4) . . ?
C84 C85 H85 119.6 . . ?
C80 C85 H85 119.6 . . ?
C91 C86 C87 117.6(3) . . ?
C91 C86 C79 124.8(3) . . ?
C87 C86 C79 117.5(3) . . ?
C88 C87 C86 121.1(4) . . ?
C88 C87 H87 119.4 . . ?
C86 C87 H87 119.4 . . ?
C89 C88 C87 120.1(4) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C90 119.3(4) . . ?
C88 C89 H89 120.4 . . ?
C90 C89 H89 120.4 . . ?
C89 C90 C91 120.4(4) . . ?
C89 C90 H90 119.8 . . ?
C91 C90 H90 119.8 . . ?
C86 C91 C90 121.4(4) . . ?
C86 C91 H91 119.3 . . ?
C90 C91 H91 119.3 . . ?
C97 C92 C93 117.5(3) . . ?
C97 C92 C79 122.8(3) . . ?
C93 C92 C79 119.6(3) . . ?
C92 C93 C94 121.3(4) . . ?
C92 C93 H93 119.3 . . ?
C94 C93 H93 119.3 . . ?
C95 C94 C93 120.0(4) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C96 C95 C94 119.1(4) . . ?
C96 C95 H95 120.4 . . ?
C94 C95 H95 120.4 . . ?
C95 C96 C97 120.2(4) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C92 C97 C96 121.8(4) . . ?
C92 C97 H97 119.1 . . ?
C96 C97 H97 119.1 . . ?
C1S O1S C2S 108.9(14) . . ?
C4S O2S C3S 109(2) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 109.3(14) . . ?
O1S C2S H2SA 109.8 . . ?
C3S C2S H2SA 109.8 . . ?
O1S C2S H2SB 109.8 . . ?
C3S C2S H2SB 109.8 . . ?
H2SA C2S H2SB 108.3 . . ?
O2S C3S C2S 115.7(14) . . ?
O2S C3S H3SA 108.4 . . ?
C2S C3S H3SA 108.4 . . ?
O2S C3S H3SB 108.4 . . ?
C2S C3S H3SB 108.4 . . ?
H3SA C3S H3SB 107.4 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C1S' O1S' C2S' 107.5(10) . . ?
C3S' O2S' C4S' 107.1(11) . . ?
O1S' C1S' H1SD 109.5 . . ?
O1S' C1S' H1SE 109.5 . . ?
H1SD C1S' H1SE 109.5 . . ?
O1S' C1S' H1SF 109.5 . . ?
H1SD C1S' H1SF 109.5 . . ?
H1SE C1S' H1SF 109.5 . . ?
O1S' C2S' C3S' 107.5(13) . . ?
O1S' C2S' H2SC 110.2 . . ?
C3S' C2S' H2SC 110.2 . . ?
O1S' C2S' H2SD 110.2 . . ?
C3S' C2S' H2SD 110.2 . . ?
H2SC C2S' H2SD 108.5 . . ?
O2S' C3S' C2S' 115.0(17) . . ?
O2S' C3S' H3SC 108.5 . . ?
C2S' C3S' H3SC 108.5 . . ?
O2S' C3S' H3SD 108.5 . . ?
C2S' C3S' H3SD 108.5 . . ?
H3SC C3S' H3SD 107.5 . . ?
O2S' C4S' H4SD 109.5 . . ?
O2S' C4S' H4SE 109.5 . . ?
H4SD C4S' H4SE 109.5 . . ?
O2S' C4S' H4SF 109.5 . . ?
H4SD C4S' H4SF 109.5 . . ?
H4SE C4S' H4SF 109.5 . . ?
C1S" O1S" C2S" 128(3) . . ?
C3S" O2S" C4S" 112(5) . . ?
O1S" C1S" H1SG 109.5 . . ?
O1S" C1S" H1SH 109.5 . . ?
H1SG C1S" H1SH 109.5 . . ?
O1S" C1S" H1SI 109.5 . . ?
H1SG C1S" H1SI 109.5 . . ?
H1SH C1S" H1SI 109.5 . . ?
O1S" C2S" C3S" 125(3) . . ?
O1S" C2S" H2SE 106.1 . . ?
C3S" C2S" H2SE 106.1 . . ?
O1S" C2S" H2SF 106.1 . . ?
C3S" C2S" H2SF 106.1 . . ?
H2SE C2S" H2SF 106.3 . . ?
O2S" C3S" C2S" 87(3) . . ?
O2S" C3S" H3SE 114.2 . . ?
C2S" C3S" H3SE 114.2 . . ?
O2S" C3S" H3SF 114.2 . . ?
C2S" C3S" H3SF 114.2 . . ?
H3SE C3S" H3SF 111.3 . . ?
O2S" C4S" H4SG 109.5 . . ?
O2S" C4S" H4SH 109.5 . . ?
H4SG C4S" H4SH 109.5 . . ?
O2S" C4S" H4SI 109.5 . . ?
H4SG C4S" H4SI 109.5 . . ?
H4SH C4S" H4SI 109.5 . . ?

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
N2 Ga1 N1 C1 3.1(2) . . . . ?
C79 Ga1 N1 C1 -166.8(2) . . . . ?
N2 Ga1 N1 C13 -166.9(3) . . . . ?
C79 Ga1 N1 C13 23.3(4) . . . . ?
N1 Ga1 N2 C2 -2.1(2) . . . . ?
C79 Ga1 N2 C2 166.3(2) . . . . ?
N1 Ga1 N2 C46 165.8(3) . . . . ?
C79 Ga1 N2 C46 -25.8(4) . . . . ?
C13 N1 C1 C2 168.6(3) . . . . ?
Ga1 N1 C1 C2 -3.6(4) . . . . ?
C13 N1 C1 C5 -12.9(5) . . . . ?
Ga1 N1 C1 C5 174.9(3) . . . . ?
N1 C1 C2 N2 2.1(5) . . . . ?
C5 C1 C2 N2 -176.7(3) . . . . ?
N1 C1 C2 C3 -178.7(3) . . . . ?
C5 C1 C2 C3 2.4(4) . . . . ?
C46 N2 C2 C1 -169.6(3) . . . . ?
Ga1 N2 C2 C1 0.6(3) . . . . ?
C46 N2 C2 C3 11.5(5) . . . . ?
Ga1 N2 C2 C3 -178.4(3) . . . . ?
C1 C2 C3 C9 177.5(4) . . . . ?
N2 C2 C3 C9 -3.6(7) . . . . ?
C1 C2 C3 C4 -3.3(4) . . . . ?
N2 C2 C3 C4 175.7(3) . . . . ?
C9 C3 C4 C6 -0.8(6) . . . . ?
C2 C3 C4 C6 179.8(4) . . . . ?
C9 C3 C4 C5 -177.6(3) . . . . ?
C2 C3 C4 C5 3.0(4) . . . . ?
C6 C4 C5 C12 1.5(6) . . . . ?
C3 C4 C5 C12 178.4(3) . . . . ?
C6 C4 C5 C1 -178.4(4) . . . . ?
C3 C4 C5 C1 -1.5(4) . . . . ?
C2 C1 C5 C12 179.5(4) . . . . ?
N1 C1 C5 C12 0.9(8) . . . . ?
C2 C1 C5 C4 -0.6(4) . . . . ?
N1 C1 C5 C4 -179.1(4) . . . . ?
C5 C4 C6 C7 176.7(4) . . . . ?
C3 C4 C6 C7 0.3(6) . . . . ?
C5 C4 C6 C10 -2.9(6) . . . . ?
C3 C4 C6 C10 -179.3(4) . . . . ?
C4 C6 C7 C8 -0.5(6) . . . . ?
C10 C6 C7 C8 179.1(4) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
C4 C3 C9 C8 1.4(5) . . . . ?
C2 C3 C9 C8 -179.4(4) . . . . ?
C7 C8 C9 C3 -1.8(6) . . . . ?
C4 C6 C10 C11 2.3(7) . . . . ?
C7 C6 C10 C11 -177.3(5) . . . . ?
C6 C10 C11 C12 -0.4(8) . . . . ?
C4 C5 C12 C11 0.5(6) . . . . ?
C1 C5 C12 C11 -179.5(4) . . . . ?
C10 C11 C12 C5 -1.1(7) . . . . ?
C1 N1 C13 C14 -73.2(4) . . . . ?
Ga1 N1 C13 C14 96.2(4) . . . . ?
C1 N1 C13 C18 103.3(4) . . . . ?
Ga1 N1 C13 C18 -87.3(4) . . . . ?
C18 C13 C14 C15 0.2(5) . . . . ?
N1 C13 C14 C15 176.6(3) . . . . ?
C18 C13 C14 C19 -179.5(3) . . . . ?
N1 C13 C14 C19 -3.1(5) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C19 C14 C15 C16 177.9(4) . . . . ?
C14 C15 C16 C17 1.9(6) . . . . ?
C14 C15 C16 C32 179.9(3) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C32 C16 C17 C18 -178.3(3) . . . . ?
C16 C17 C18 C13 -1.2(5) . . . . ?
C16 C17 C18 C33 179.2(3) . . . . ?
C14 C13 C18 C17 1.3(5) . . . . ?
N1 C13 C18 C17 -175.2(3) . . . . ?
C14 C13 C18 C33 -179.1(3) . . . . ?
N1 C13 C18 C33 4.4(5) . . . . ?
C13 C14 C19 C20 98.5(4) . . . . ?
C15 C14 C19 C20 -81.1(4) . . . . ?
C13 C14 C19 C26 -130.8(3) . . . . ?
C15 C14 C19 C26 49.5(5) . . . . ?
C14 C19 C20 C21 -130.3(4) . . . . ?
C26 C19 C20 C21 98.7(4) . . . . ?
C14 C19 C20 C25 50.1(5) . . . . ?
C26 C19 C20 C25 -80.9(4) . . . . ?
C25 C20 C21 C22 -2.4(6) . . . . ?
C19 C20 C21 C22 177.9(4) . . . . ?
C20 C21 C22 C23 1.5(7) . . . . ?
C21 C22 C23 C24 0.8(7) . . . . ?
C22 C23 C24 C25 -1.9(8) . . . . ?
C23 C24 C25 C20 0.9(8) . . . . ?
C21 C20 C25 C24 1.3(7) . . . . ?
C19 C20 C25 C24 -179.1(4) . . . . ?
C14 C19 C26 C31 -127.9(4) . . . . ?
C20 C19 C26 C31 3.8(5) . . . . ?
C14 C19 C26 C27 56.7(4) . . . . ?
C20 C19 C26 C27 -171.7(3) . . . . ?
C31 C26 C27 C28 -0.7(6) . . . . ?
C19 C26 C27 C28 175.0(3) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
C28 C29 C30 C31 -1.3(7) . . . . ?
C27 C26 C31 C30 0.8(6) . . . . ?
C19 C26 C31 C30 -174.7(3) . . . . ?
C29 C30 C31 C26 0.2(7) . . . . ?
C17 C18 C33 C34 -27.7(5) . . . . ?
C13 C18 C33 C34 152.7(3) . . . . ?
C17 C18 C33 C40 103.5(4) . . . . ?
C13 C18 C33 C40 -76.0(4) . . . . ?
C18 C33 C34 C39 137.2(4) . . . . ?
C40 C33 C34 C39 6.9(5) . . . . ?
C18 C33 C34 C35 -49.5(4) . . . . ?
C40 C33 C34 C35 -179.7(3) . . . . ?
C39 C34 C35 C36 0.8(5) . . . . ?
C33 C34 C35 C36 -173.0(3) . . . . ?
C34 C35 C36 C37 1.1(5) . . . . ?
C35 C36 C37 C38 -1.6(6) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
C35 C34 C39 C38 -2.1(5) . . . . ?
C33 C34 C39 C38 171.5(3) . . . . ?
C37 C38 C39 C34 1.7(6) . . . . ?
C18 C33 C40 C41 -51.9(5) . . . . ?
C34 C33 C40 C41 79.6(4) . . . . ?
C18 C33 C40 C45 126.1(3) . . . . ?
C34 C33 C40 C45 -102.4(4) . . . . ?
C45 C40 C41 C42 2.3(6) . . . . ?
C33 C40 C41 C42 -179.6(4) . . . . ?
C40 C41 C42 C43 -1.1(8) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C42 C43 C44 C45 0.2(7) . . . . ?
C43 C44 C45 C40 1.2(6) . . . . ?
C41 C40 C45 C44 -2.4(6) . . . . ?
C33 C40 C45 C44 179.5(4) . . . . ?
C2 N2 C46 C51 87.6(4) . . . . ?
Ga1 N2 C46 C51 -79.3(4) . . . . ?
C2 N2 C46 C47 -90.1(4) . . . . ?
Ga1 N2 C46 C47 103.0(4) . . . . ?
C51 C46 C47 C48 4.3(5) . . . . ?
N2 C46 C47 C48 -178.1(3) . . . . ?
C51 C46 C47 C52 -173.9(3) . . . . ?
N2 C46 C47 C52 3.7(5) . . . . ?
C46 C47 C48 C49 -1.5(5) . . . . ?
C52 C47 C48 C49 176.8(3) . . . . ?
C47 C48 C49 C50 -2.2(6) . . . . ?
C47 C48 C49 C65 -179.3(3) . . . . ?
C48 C49 C50 C51 3.2(5) . . . . ?
C65 C49 C50 C51 -179.7(3) . . . . ?
C47 C46 C51 C50 -3.3(5) . . . . ?
N2 C46 C51 C50 179.0(3) . . . . ?
C47 C46 C51 C66 175.2(3) . . . . ?
N2 C46 C51 C66 -2.4(5) . . . . ?
C49 C50 C51 C46 -0.5(5) . . . . ?
C49 C50 C51 C66 -179.1(3) . . . . ?
C46 C47 C52 C59 -103.9(4) . . . . ?
C48 C47 C52 C59 77.9(4) . . . . ?
C46 C47 C52 C53 128.9(4) . . . . ?
C48 C47 C52 C53 -49.3(4) . . . . ?
C59 C52 C53 C58 -47.9(5) . . . . ?
C47 C52 C53 C58 81.4(4) . . . . ?
C59 C52 C53 C54 131.5(4) . . . . ?
C47 C52 C53 C54 -99.2(4) . . . . ?
C58 C53 C54 C55 -1.9(6) . . . . ?
C52 C53 C54 C55 178.7(4) . . . . ?
C53 C54 C55 C56 -0.2(7) . . . . ?
C54 C55 C56 C57 1.9(8) . . . . ?
C55 C56 C57 C58 -1.4(8) . . . . ?
C54 C53 C58 C57 2.4(6) . . . . ?
C52 C53 C58 C57 -178.1(4) . . . . ?
C56 C57 C58 C53 -0.8(7) . . . . ?
C53 C52 C59 C64 127.1(4) . . . . ?
C47 C52 C59 C64 -0.9(5) . . . . ?
C53 C52 C59 C60 -54.6(4) . . . . ?
C47 C52 C59 C60 177.5(3) . . . . ?
C64 C59 C60 C61 -1.3(6) . . . . ?
C52 C59 C60 C61 -179.7(4) . . . . ?
C59 C60 C61 C62 -0.5(7) . . . . ?
C60 C61 C62 C63 2.5(7) . . . . ?
C61 C62 C63 C64 -2.6(7) . . . . ?
C62 C63 C64 C59 0.8(7) . . . . ?
C60 C59 C64 C63 1.2(6) . . . . ?
C52 C59 C64 C63 179.5(4) . . . . ?
C46 C51 C66 C67 101.0(4) . . . . ?
C50 C51 C66 C67 -80.4(4) . . . . ?
C46 C51 C66 C73 -130.1(3) . . . . ?
C50 C51 C66 C73 48.4(4) . . . . ?
C73 C66 C67 C68 95.1(4) . . . . ?
C51 C66 C67 C68 -136.2(3) . . . . ?
C73 C66 C67 C72 -82.2(4) . . . . ?
C51 C66 C67 C72 46.5(5) . . . . ?
C72 C67 C68 C69 -0.9(6) . . . . ?
C66 C67 C68 C69 -178.4(4) . . . . ?
C67 C68 C69 C70 0.7(7) . . . . ?
C68 C69 C70 C71 -1.0(7) . . . . ?
C69 C70 C71 C72 1.5(7) . . . . ?
C70 C71 C72 C67 -1.8(7) . . . . ?
C68 C67 C72 C71 1.4(6) . . . . ?
C66 C67 C72 C71 178.8(4) . . . . ?
C67 C66 C73 C78 -9.9(4) . . . . ?
C51 C66 C73 C78 -139.5(3) . . . . ?
C67 C66 C73 C74 173.6(3) . . . . ?
C51 C66 C73 C74 44.0(4) . . . . ?
C78 C73 C74 C75 0.4(5) . . . . ?
C66 C73 C74 C75 177.0(3) . . . . ?
C73 C74 C75 C76 -0.9(6) . . . . ?
C74 C75 C76 C77 1.2(6) . . . . ?
C75 C76 C77 C78 -1.1(6) . . . . ?
C74 C73 C78 C77 -0.2(6) . . . . ?
C66 C73 C78 C77 -176.7(4) . . . . ?
C76 C77 C78 C73 0.5(7) . . . . ?
C86 C79 C80 C81 164.8(3) . . . . ?
C92 C79 C80 C81 -73.3(4) . . . . ?
Ga1 C79 C80 C81 47.2(4) . . . . ?
C86 C79 C80 C85 -19.4(5) . . . . ?
C92 C79 C80 C85 102.5(4) . . . . ?
Ga1 C79 C80 C85 -137.0(3) . . . . ?
C85 C80 C81 C82 2.9(6) . . . . ?
C79 C80 C81 C82 178.9(3) . . . . ?
C80 C81 C82 C83 -1.4(6) . . . . ?
C81 C82 C83 C84 -0.9(7) . . . . ?
C82 C83 C84 C85 1.7(7) . . . . ?
C83 C84 C85 C80 -0.2(6) . . . . ?
C81 C80 C85 C84 -2.1(5) . . . . ?
C79 C80 C85 C84 -178.0(3) . . . . ?
C80 C79 C86 C91 124.7(4) . . . . ?
C92 C79 C86 C91 4.6(5) . . . . ?
Ga1 C79 C86 C91 -117.0(4) . . . . ?
C80 C79 C86 C87 -53.8(4) . . . . ?
C92 C79 C86 C87 -174.0(3) . . . . ?
Ga1 C79 C86 C87 64.4(4) . . . . ?
C91 C86 C87 C88 -2.0(6) . . . . ?
C79 C86 C87 C88 176.6(3) . . . . ?
C86 C87 C88 C89 1.3(6) . . . . ?
C87 C88 C89 C90 0.3(7) . . . . ?
C88 C89 C90 C91 -1.0(7) . . . . ?
C87 C86 C91 C90 1.3(6) . . . . ?
C79 C86 C91 C90 -177.2(4) . . . . ?
C89 C90 C91 C86 0.2(7) . . . . ?
C80 C79 C92 C97 137.7(4) . . . . ?
C86 C79 C92 C97 -100.0(4) . . . . ?
Ga1 C79 C92 C97 19.1(4) . . . . ?
C80 C79 C92 C93 -45.1(5) . . . . ?
C86 C79 C92 C93 77.1(4) . . . . ?
Ga1 C79 C92 C93 -163.7(3) . . . . ?
C97 C92 C93 C94 -0.2(6) . . . . ?
C79 C92 C93 C94 -177.5(4) . . . . ?
C92 C93 C94 C95 -1.3(7) . . . . ?
C93 C94 C95 C96 1.9(7) . . . . ?
C94 C95 C96 C97 -1.0(7) . . . . ?
C93 C92 C97 C96 1.1(6) . . . . ?
C79 C92 C97 C96 178.3(4) . . . . ?
C95 C96 C97 C92 -0.5(6) . . . . ?
C1S O1S C2S C3S 161.6(15) . . . . ?
C4S O2S C3S C2S -85(3) . . . . ?
O1S C2S C3S O2S 66(2) . . . . ?
C1S' O1S' C2S' C3S' -164.3(16) . . . . ?
C4S' O2S' C3S' C2S' 99(2) . . . . ?
O1S' C2S' C3S' O2S' -76(2) . . . . ?
C1S" O1S" C2S" C3S" -127(4) . . . . ?
C4S" O2S" C3S" C2S" -120(4) . . . . ?
O1S" C2S" C3S" O2S" 95(4) . . . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.094

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gabbianpco1
_database_code_depnum_ccdc_archive 'CCDC 2479699'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2025-08-10 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H76 Ga N2 O P'
_chemical_formula_weight         1338.24

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -z'

_cell_length_a                   12.2228(4)
_cell_length_b                   14.9094(4)
_cell_length_c                   20.3396(6)
_cell_angle_alpha                68.618(3)
_cell_angle_beta                 86.435(3)
_cell_angle_gamma                83.840(2)
_cell_volume                     3430.45(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15088
_cell_measurement_theta_min      2.1000
_cell_measurement_theta_max      24.9870

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.478
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            70217
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.969
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12113
_reflns_number_gt                8529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+14.5325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12113
_refine_ls_number_parameters     886
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2167
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.60287(5) 0.40543(4) 0.20555(3) 0.02639(18) Uani 1 1 d . . . . .
P1 P 0.48616(13) 0.45156(12) 0.11664(8) 0.0398(4) Uani 1 1 d . . . . .
O1 O 0.6011(4) 0.6072(3) 0.0337(2) 0.0494(11) Uani 1 1 d . . . . .
N1 N 0.7369(3) 0.4224(3) 0.2348(2) 0.0188(8) Uani 1 1 d . . . . .
N2 N 0.5774(3) 0.3079(3) 0.2922(2) 0.0186(8) Uani 1 1 d . . . . .
C1 C 0.7496(4) 0.3572(3) 0.3030(2) 0.0175(10) Uani 1 1 d . . . . .
C2 C 0.6679(4) 0.2976(3) 0.3334(2) 0.0185(10) Uani 1 1 d . . . . .
C3 C 0.6952(4) 0.2367(3) 0.4064(2) 0.0189(10) Uani 1 1 d . . . . .
C4 C 0.7990(4) 0.2642(3) 0.4163(3) 0.0211(10) Uani 1 1 d . . . . .
C5 C 0.8361(4) 0.3383(3) 0.3547(3) 0.0199(10) Uani 1 1 d . . . . .
C6 C 0.9342(4) 0.3747(4) 0.3573(3) 0.0251(11) Uani 1 1 d . . . . .
H6A H 0.962841 0.423153 0.316979 0.030 Uiso 1 1 calc R U . . .
C7 C 0.9914(4) 0.3376(4) 0.4219(3) 0.0302(12) Uani 1 1 d . . . . .
H7A H 1.058362 0.363126 0.424253 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9543(4) 0.2669(4) 0.4807(3) 0.0311(12) Uani 1 1 d . . . . .
H8A H 0.995641 0.244235 0.522554 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8543(4) 0.2269(4) 0.4797(3) 0.0246(11) Uani 1 1 d . . . . .
C10 C 0.8031(5) 0.1553(4) 0.5360(3) 0.0309(12) Uani 1 1 d . . . . .
H10A H 0.838398 0.125219 0.580070 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7018(4) 0.1293(4) 0.5267(3) 0.0275(12) Uani 1 1 d . . . . .
H11A H 0.667787 0.082380 0.565459 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6468(4) 0.1693(3) 0.4622(3) 0.0238(11) Uani 1 1 d . . . . .
H12A H 0.577111 0.149749 0.457647 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8112(4) 0.4947(3) 0.2013(2) 0.0178(10) Uani 1 1 d . . . . .
C14 C 0.7961(4) 0.5845(3) 0.2094(3) 0.0211(10) Uani 1 1 d . . . . .
C15 C 0.8648(4) 0.6553(3) 0.1725(3) 0.0244(11) Uani 1 1 d . . . . .
H15A H 0.854980 0.715992 0.178383 0.029 Uiso 1 1 calc R U . . .
C16 C 0.9473(4) 0.6397(3) 0.1272(3) 0.0226(11) Uani 1 1 d . . . . .
C17 C 0.9649(4) 0.5488(3) 0.1217(2) 0.0218(10) Uani 1 1 d . . . . .
H17A H 1.023340 0.536896 0.092051 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8990(4) 0.4754(3) 0.1583(2) 0.0188(10) Uani 1 1 d . . . . .
C19 C 0.7038(4) 0.6024(3) 0.2590(3) 0.0223(11) Uani 1 1 d . . . . .
H19A H 0.686125 0.537174 0.292359 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5973(4) 0.6517(4) 0.2212(3) 0.0287(12) Uani 1 1 d . . . . .
C21 C 0.4982(4) 0.6441(4) 0.2613(3) 0.0341(13) Uani 1 1 d . . . . .
H21A H 0.499445 0.609024 0.310725 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4002(5) 0.6863(4) 0.2303(4) 0.0412(15) Uani 1 1 d . . . . .
H22A H 0.334462 0.680804 0.258422 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3961(5) 0.7358(5) 0.1596(4) 0.0466(17) Uani 1 1 d . . . . .
H23A H 0.327421 0.763675 0.138399 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4913(6) 0.7458(5) 0.1187(4) 0.0516(18) Uani 1 1 d . . . . .
H24A H 0.488255 0.782138 0.069465 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5925(5) 0.7026(4) 0.1491(3) 0.0372(14) Uani 1 1 d . . . . .
H25A H 0.657654 0.708337 0.120443 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7426(4) 0.6537(4) 0.3039(3) 0.0241(11) Uani 1 1 d . . . . .
C27 C 0.7954(4) 0.5993(4) 0.3667(3) 0.0284(12) Uani 1 1 d . . . . .
H27A H 0.804749 0.530864 0.380885 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8347(4) 0.6434(4) 0.4091(3) 0.0319(13) Uani 1 1 d . . . . .
H28A H 0.870750 0.605425 0.451705 0.038 Uiso 1 1 calc R U . . .
C29 C 0.8208(4) 0.7432(4) 0.3884(3) 0.0338(13) Uani 1 1 d . . . . .
H29A H 0.847673 0.773893 0.416916 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7682(4) 0.7981(4) 0.3267(3) 0.0317(12) Uani 1 1 d . . . . .
H30A H 0.758187 0.866531 0.313082 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7298(4) 0.7539(4) 0.2845(3) 0.0275(11) Uani 1 1 d . . . . .
H31A H 0.694251 0.792457 0.241843 0.033 Uiso 1 1 calc R U . . .
C32 C 1.0190(5) 0.7199(4) 0.0866(3) 0.0295(12) Uani 1 1 d . . . . .
H32A H 0.973535 0.774440 0.054253 0.044 Uiso 1 1 calc R U . . .
H32B H 1.075965 0.695901 0.059482 0.044 Uiso 1 1 calc R U . . .
H32C H 1.053783 0.741318 0.119782 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9160(4) 0.3754(3) 0.1528(3) 0.0196(10) Uani 1 1 d . . . . .
H33A H 0.896045 0.327879 0.200180 0.023 Uiso 1 1 calc R U . . .
C34 C 0.8387(4) 0.3659(4) 0.1003(3) 0.0235(11) Uani 1 1 d . . . . .
C35 C 0.7974(5) 0.2772(4) 0.1128(3) 0.0335(13) Uani 1 1 d . . . . .
H35A H 0.812764 0.224767 0.155795 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7342(5) 0.2651(5) 0.0630(3) 0.0419(15) Uani 1 1 d . . . . .
H36A H 0.706525 0.204494 0.071810 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7114(5) 0.3416(5) 0.0000(3) 0.0396(15) Uani 1 1 d . . . . .
H37A H 0.668758 0.333208 -0.034447 0.048 Uiso 1 1 calc R U . . .
C38 C 0.7506(5) 0.4294(4) -0.0122(3) 0.0336(13) Uani 1 1 d . . . . .
H38A H 0.735052 0.482036 -0.055122 0.040 Uiso 1 1 calc R U . . .
C39 C 0.8127(4) 0.4407(4) 0.0382(3) 0.0280(12) Uani 1 1 d . . . . .
H39A H 0.838281 0.502058 0.029688 0.034 Uiso 1 1 calc R U . . .
C40 C 1.0354(4) 0.3479(3) 0.1377(2) 0.0208(10) Uani 1 1 d . . . . .
C41 C 1.1156(4) 0.3375(3) 0.1868(3) 0.0236(11) Uani 1 1 d . . . . .
H41A H 1.093897 0.347594 0.229385 0.028 Uiso 1 1 calc R U . . .
C42 C 1.2243(4) 0.3131(3) 0.1753(3) 0.0255(11) Uani 1 1 d . . . . .
H42A H 1.276779 0.307012 0.209565 0.031 Uiso 1 1 calc R U . . .
C43 C 1.2580(4) 0.2974(4) 0.1139(3) 0.0304(12) Uani 1 1 d . . . . .
H43A H 1.333478 0.280987 0.105419 0.036 Uiso 1 1 calc R U . . .
C44 C 1.1795(4) 0.3059(4) 0.0649(3) 0.0284(12) Uani 1 1 d . . . . .
H44A H 1.201413 0.294354 0.022803 0.034 Uiso 1 1 calc R U . . .
C45 C 1.0699(4) 0.3311(3) 0.0766(3) 0.0248(11) Uani 1 1 d . . . . .
H45A H 1.017433 0.336956 0.042340 0.030 Uiso 1 1 calc R U . . .
C46 C 0.4806(4) 0.2585(3) 0.3173(2) 0.0173(10) Uani 1 1 d . . . . .
C47 C 0.3917(4) 0.3006(3) 0.3464(2) 0.0196(10) Uani 1 1 d . . . . .
C48 C 0.2942(4) 0.2562(3) 0.3639(2) 0.0196(10) Uani 1 1 d . . . . .
H48A H 0.234213 0.284534 0.383856 0.024 Uiso 1 1 calc R U . . .
C49 C 0.2826(4) 0.1712(3) 0.3526(2) 0.0222(11) Uani 1 1 d . . . . .
C50 C 0.3717(4) 0.1302(3) 0.3250(2) 0.0211(10) Uani 1 1 d . . . . .
H50A H 0.364651 0.071515 0.317958 0.025 Uiso 1 1 calc R U . . .
C51 C 0.4707(4) 0.1710(3) 0.3073(2) 0.0184(10) Uani 1 1 d . . . . .
C52 C 0.4023(4) 0.3954(3) 0.3587(2) 0.0183(10) Uani 1 1 d . . . . .
H52A H 0.454764 0.431725 0.321135 0.022 Uiso 1 1 calc R U . . .
C53 C 0.2944(4) 0.4599(3) 0.3472(3) 0.0223(11) Uani 1 1 d . . . . .
C54 C 0.2422(4) 0.4861(3) 0.2831(3) 0.0273(12) Uani 1 1 d . . . . .
H54A H 0.273035 0.461937 0.248095 0.033 Uiso 1 1 calc R U . . .
C55 C 0.1460(5) 0.5469(4) 0.2699(3) 0.0362(14) Uani 1 1 d . . . . .
H55A H 0.111225 0.564048 0.225940 0.043 Uiso 1 1 calc R U . . .
C56 C 0.1004(5) 0.5825(5) 0.3192(3) 0.0425(15) Uani 1 1 d . . . . .
H56A H 0.033956 0.623884 0.309863 0.051 Uiso 1 1 calc R U . . .
C57 C 0.1508(5) 0.5581(5) 0.3824(3) 0.0447(15) Uani 1 1 d . . . . .
H57A H 0.118992 0.582763 0.416918 0.054 Uiso 1 1 calc R U . . .
C58 C 0.2477(4) 0.4981(4) 0.3964(3) 0.0273(11) Uani 1 1 d . . . . .
H58A H 0.282512 0.482751 0.440134 0.033 Uiso 1 1 calc R U . . .
C59 C 0.4561(4) 0.3753(3) 0.4284(3) 0.0205(10) Uani 1 1 d . . . . .
C60 C 0.5526(4) 0.4172(4) 0.4298(3) 0.0240(11) Uani 1 1 d . . . . .
H60A H 0.582730 0.459868 0.387056 0.029 Uiso 1 1 calc R U . . .
C61 C 0.6047(4) 0.3969(4) 0.4930(3) 0.0282(12) Uani 1 1 d . . . . .
H61A H 0.670716 0.425244 0.493136 0.034 Uiso 1 1 calc R U . . .
C62 C 0.5619(4) 0.3366(4) 0.5551(3) 0.0302(12) Uani 1 1 d . . . . .
H62A H 0.598178 0.322510 0.598150 0.036 Uiso 1 1 calc R U . . .
C63 C 0.4649(5) 0.2962(4) 0.5545(3) 0.0315(12) Uani 1 1 d . . . . .
H63A H 0.434014 0.255248 0.597680 0.038 Uiso 1 1 calc R U . . .
C64 C 0.4132(4) 0.3148(4) 0.4921(3) 0.0254(11) Uani 1 1 d . . . . .
H64A H 0.347397 0.285920 0.492562 0.030 Uiso 1 1 calc R U . . .
C65 C 0.1728(4) 0.1285(4) 0.3677(3) 0.0290(12) Uani 1 1 d . . . . .
H65A H 0.180374 0.065184 0.405958 0.043 Uiso 1 1 calc R U . . .
H65B H 0.148476 0.121067 0.325114 0.043 Uiso 1 1 calc R U . . .
H65C H 0.118265 0.171765 0.381824 0.043 Uiso 1 1 calc R U . . .
C66 C 0.5697(4) 0.1238(3) 0.2781(3) 0.0220(11) Uani 1 1 d . . . . .
H66A H 0.612310 0.178078 0.247246 0.026 Uiso 1 1 calc R U . . .
C67 C 0.5360(4) 0.0739(4) 0.2302(3) 0.0271(12) Uani 1 1 d . . . . .
C68 C 0.5113(5) 0.1309(4) 0.1607(3) 0.0378(14) Uani 1 1 d . . . . .
H68A H 0.515534 0.198787 0.145193 0.045 Uiso 1 1 calc R U . . .
C69 C 0.4806(6) 0.0912(5) 0.1137(4) 0.0547(19) Uani 1 1 d . . . . .
H69A H 0.463455 0.131455 0.066589 0.066 Uiso 1 1 calc R U . . .
C70 C 0.4752(7) -0.0055(6) 0.1353(4) 0.067(2) Uani 1 1 d . . . . .
H70A H 0.455016 -0.033103 0.102969 0.080 Uiso 1 1 calc R U . . .
C71 C 0.4986(7) -0.0640(5) 0.2036(4) 0.065(2) Uani 1 1 d . . . . .
H71A H 0.493305 -0.131699 0.218552 0.078 Uiso 1 1 calc R U . . .
C72 C 0.5300(5) -0.0244(4) 0.2510(4) 0.0438(16) Uani 1 1 d . . . . .
H72A H 0.547327 -0.065297 0.298013 0.053 Uiso 1 1 calc R U . . .
C73 C 0.6470(4) 0.0607(3) 0.3361(3) 0.0254(11) Uani 1 1 d . . . . .
C74 C 0.7588(5) 0.0698(4) 0.3263(3) 0.0334(13) Uani 1 1 d . . . . .
H74A H 0.785752 0.114032 0.283173 0.040 Uiso 1 1 calc R U . . .
C75 C 0.8327(5) 0.0149(5) 0.3787(4) 0.0468(17) Uani 1 1 d . . . . .
H75A H 0.909214 0.022343 0.371614 0.056 Uiso 1 1 calc R U . . .
C76 C 0.7935(6) -0.0501(5) 0.4409(4) 0.0517(19) Uani 1 1 d . . . . .
H76A H 0.843290 -0.088284 0.476683 0.062 Uiso 1 1 calc R U . . .
C77 C 0.6831(6) -0.0596(4) 0.4512(3) 0.0412(15) Uani 1 1 d . . . . .
H77A H 0.656561 -0.104340 0.494301 0.049 Uiso 1 1 calc R U . . .
C78 C 0.6100(5) -0.0049(3) 0.3996(3) 0.0305(12) Uani 1 1 d . . . . .
H78A H 0.533492 -0.012184 0.407529 0.037 Uiso 1 1 calc R U . . .
C79 C 0.5580(5) 0.5412(5) 0.0716(3) 0.0374(14) Uani 1 1 d . . . . .
C1S C 0.9000(5) 0.0075(3) 0.7539(3) 0.0451(18) Uani 0.654(4) 1 d DG . P A 1
C6S C 0.7865(5) 0.0292(4) 0.7508(4) 0.064(3) Uani 0.654(4) 1 d DG . P A 1
H6SA H 0.739109 -0.021084 0.770276 0.077 Uiso 0.654(4) 1 calc R U P A 1
C5S C 0.7424(4) 0.1244(5) 0.7191(4) 0.059(2) Uani 0.654(4) 1 d G . P A 1
H5SA H 0.664836 0.139146 0.716924 0.070 Uiso 0.654(4) 1 calc R U P A 1
C4S C 0.8118(5) 0.1979(3) 0.6905(4) 0.055(2) Uani 0.654(4) 1 d G . P A 1
H4SA H 0.781603 0.262949 0.668882 0.067 Uiso 0.654(4) 1 calc R U P A 1
C3S C 0.9252(5) 0.1763(4) 0.6937(4) 0.050(2) Uani 0.654(4) 1 d G . P A 1
H3SA H 0.972644 0.226523 0.674191 0.060 Uiso 0.654(4) 1 calc R U P A 1
C2S C 0.9694(4) 0.0811(4) 0.7254(4) 0.054(2) Uani 0.654(4) 1 d DG . P A 1
H2SA H 1.046920 0.066292 0.727543 0.064 Uiso 0.654(4) 1 calc R U P A 1
C7S C 0.9465(10) -0.0910(7) 0.7887(6) 0.068(3) Uani 0.654(4) 1 d D . P A 1
H7SA H 0.888847 -0.130433 0.816580 0.102 Uiso 0.654(4) 1 calc R U P A 1
H7SB H 1.004931 -0.091984 0.819900 0.102 Uiso 0.654(4) 1 calc R U P A 1
H7SC H 0.977284 -0.117317 0.753108 0.102 Uiso 0.654(4) 1 calc R U P A 1
C8S C 0.1891(9) 0.0149(9) 0.9228(5) 0.067(2) Uani 0.654(4) 1 d DG . P A 1
C9S C 0.2575(11) 0.0804(9) 0.9283(6) 0.071(3) Uani 0.654(4) 1 d DG . P A 1
H9SA H 0.296694 0.118844 0.887793 0.085 Uiso 0.654(4) 1 calc R U P A 1
C10S C 0.2684(14) 0.0898(9) 0.9931(7) 0.092(4) Uani 0.654(4) 1 d G . P A 1
H10B H 0.315180 0.134537 0.996821 0.110 Uiso 0.654(4) 1 calc R U P A 1
C11S C 0.2110(15) 0.0336(10) 1.0523(6) 0.117(6) Uani 0.654(4) 1 d G . P A 1
H11B H 0.218524 0.039937 1.096595 0.140 Uiso 0.654(4) 1 calc R U P A 1
C12S C 0.1426(13) -0.0320(10) 1.0468(5) 0.120(6) Uani 0.654(4) 1 d G . P A 1
H12B H 0.103382 -0.070358 1.087340 0.144 Uiso 0.654(4) 1 calc R U P A 1
C13S C 0.1316(11) -0.0413(10) 0.9821(6) 0.112(5) Uani 0.654(4) 1 d DG . P A 1
H13A H 0.084895 -0.086054 0.978312 0.135 Uiso 0.654(4) 1 calc R U P A 1
C14S C 0.1834(13) -0.0005(10) 0.8573(6) 0.086(3) Uani 0.654(4) 1 d D . P A 1
H14A H 0.257917 -0.014120 0.840486 0.129 Uiso 0.654(4) 1 calc R U P A 1
H14B H 0.147730 0.057667 0.821969 0.129 Uiso 0.654(4) 1 calc R U P A 1
H14C H 0.140543 -0.055455 0.864697 0.129 Uiso 0.654(4) 1 calc R U P A 1
C1Q C 1.0186(9) 0.0205(8) 0.8093(6) 0.0451(18) Uani 0.346(4) 1 d DG . P A 2
C2Q C 0.9747(10) 0.1128(7) 0.7687(7) 0.054(2) Uani 0.346(4) 1 d DG . P A 2
H2QA H 1.014248 0.167089 0.762040 0.064 Uiso 0.346(4) 1 calc R U P A 2
C3Q C 0.8730(10) 0.1257(7) 0.7380(7) 0.050(2) Uani 0.346(4) 1 d G . P A 2
H3QA H 0.842963 0.188855 0.710288 0.060 Uiso 0.346(4) 1 calc R U P A 2
C4Q C 0.8151(9) 0.0463(9) 0.7478(8) 0.055(2) Uani 0.346(4) 1 d G . P A 2
H4QA H 0.745560 0.055155 0.726779 0.067 Uiso 0.346(4) 1 calc R U P A 2
C5Q C 0.8590(10) -0.0460(8) 0.7883(8) 0.059(2) Uani 0.346(4) 1 d G . P A 2
H5QA H 0.819443 -0.100313 0.795020 0.070 Uiso 0.346(4) 1 calc R U P A 2
C6Q C 0.9607(11) -0.0590(6) 0.8191(7) 0.064(3) Uani 0.346(4) 1 d DG . P A 2
H6QA H 0.990729 -0.122081 0.846772 0.077 Uiso 0.346(4) 1 calc R U P A 2
C7Q C 1.1244(13) 0.0076(16) 0.8405(12) 0.068(3) Uani 0.346(4) 1 d D . P A 2
H7QA H 1.123426 0.047938 0.869341 0.102 Uiso 0.346(4) 1 calc R U P A 2
H7QB H 1.181216 0.026618 0.803099 0.102 Uiso 0.346(4) 1 calc R U P A 2
H7QC H 1.140636 -0.060472 0.870330 0.102 Uiso 0.346(4) 1 calc R U P A 2
C8Q C 0.1674(19) -0.0188(14) 1.0564(10) 0.067(2) Uani 0.346(4) 1 d DG . P A 2
C9Q C 0.214(2) 0.0647(13) 1.0507(11) 0.071(3) Uani 0.346(4) 1 d DG . P A 2
H9QA H 0.211798 0.085140 1.089915 0.085 Uiso 0.346(4) 1 calc R U P A 2
C10Q C 0.265(3) 0.1184(17) 0.9875(14) 0.092(4) Uani 0.346(4) 1 d G . P A 2
H10C H 0.297294 0.175428 0.983643 0.110 Uiso 0.346(4) 1 calc R U P A 2
C11Q C 0.269(3) 0.089(2) 0.9301(12) 0.117(6) Uani 0.346(4) 1 d G . P A 2
H11C H 0.303732 0.125166 0.886981 0.140 Uiso 0.346(4) 1 calc R U P A 2
C12Q C 0.222(3) 0.005(2) 0.9358(11) 0.120(6) Uani 0.346(4) 1 d G . P A 2
H12C H 0.224675 -0.015384 0.896591 0.144 Uiso 0.346(4) 1 calc R U P A 2
C13Q C 0.171(2) -0.0486(18) 0.9990(11) 0.112(5) Uani 0.346(4) 1 d DG . P A 2
H13B H 0.139178 -0.105674 1.002862 0.135 Uiso 0.346(4) 1 calc R U P A 2
C14Q C 0.143(2) -0.0815(15) 1.1275(10) 0.086(3) Uani 0.346(4) 1 d D . P A 2
H14D H 0.142883 -0.045751 1.159453 0.129 Uiso 0.346(4) 1 calc R U P A 2
H14E H 0.198290 -0.136976 1.141940 0.129 Uiso 0.346(4) 1 calc R U P A 2
H14F H 0.069872 -0.104376 1.129345 0.129 Uiso 0.346(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.850(4) . ?
Ga1 N2 1.865(4) . ?
Ga1 P1 2.2321(16) . ?
P1 C79 1.630(7) . ?
O1 C79 1.160(7) . ?
N1 C1 1.379(6) . ?
N1 C13 1.431(6) . ?
N2 C2 1.392(6) . ?
N2 C46 1.427(6) . ?
C1 C2 1.372(6) . ?
C1 C5 1.471(7) . ?
C2 C3 1.467(6) . ?
C3 C12 1.364(7) . ?
C3 C4 1.422(6) . ?
C4 C9 1.391(7) . ?
C4 C5 1.422(7) . ?
C5 C6 1.380(7) . ?
C6 C7 1.422(7) . ?
C7 C8 1.365(8) . ?
C8 C9 1.420(7) . ?
C9 C10 1.417(7) . ?
C10 C11 1.380(7) . ?
C11 C12 1.408(7) . ?
C13 C14 1.399(6) . ?
C13 C18 1.415(7) . ?
C14 C15 1.385(7) . ?
C14 C19 1.533(7) . ?
C15 C16 1.382(7) . ?
C16 C17 1.393(7) . ?
C16 C32 1.515(7) . ?
C17 C18 1.386(6) . ?
C18 C33 1.528(6) . ?
C19 C26 1.512(7) . ?
C19 C20 1.528(7) . ?
C20 C25 1.385(8) . ?
C20 C21 1.408(8) . ?
C21 C22 1.368(8) . ?
C22 C23 1.356(9) . ?
C23 C24 1.377(10) . ?
C24 C25 1.401(8) . ?
C26 C27 1.393(7) . ?
C26 C31 1.393(7) . ?
C27 C28 1.392(7) . ?
C28 C29 1.385(8) . ?
C29 C30 1.377(8) . ?
C30 C31 1.386(7) . ?
C33 C40 1.517(7) . ?
C33 C34 1.522(7) . ?
C34 C39 1.374(7) . ?
C34 C35 1.396(7) . ?
C35 C36 1.384(8) . ?
C36 C37 1.389(9) . ?
C37 C38 1.374(8) . ?
C38 C39 1.381(7) . ?
C40 C45 1.387(7) . ?
C40 C41 1.399(7) . ?
C41 C42 1.368(7) . ?
C42 C43 1.383(8) . ?
C43 C44 1.390(7) . ?
C44 C45 1.382(7) . ?
C46 C47 1.403(7) . ?
C46 C51 1.410(6) . ?
C47 C48 1.389(7) . ?
C47 C52 1.542(6) . ?
C48 C49 1.391(7) . ?
C49 C50 1.380(7) . ?
C49 C65 1.514(7) . ?
C50 C51 1.382(7) . ?
C51 C66 1.531(7) . ?
C52 C59 1.516(6) . ?
C52 C53 1.524(7) . ?
C53 C58 1.387(7) . ?
C53 C54 1.393(7) . ?
C54 C55 1.382(8) . ?
C55 C56 1.361(9) . ?
C56 C57 1.368(9) . ?
C57 C58 1.384(8) . ?
C59 C64 1.391(7) . ?
C59 C60 1.399(7) . ?
C60 C61 1.390(7) . ?
C61 C62 1.366(8) . ?
C62 C63 1.389(8) . ?
C63 C64 1.376(7) . ?
C66 C73 1.520(7) . ?
C66 C67 1.522(7) . ?
C67 C72 1.378(7) . ?
C67 C68 1.390(8) . ?
C68 C69 1.382(8) . ?
C69 C70 1.353(10) . ?
C70 C71 1.373(10) . ?
C71 C72 1.391(8) . ?
C73 C74 1.383(8) . ?
C73 C78 1.389(7) . ?
C74 C75 1.395(8) . ?
C75 C76 1.378(10) . ?
C76 C77 1.367(10) . ?
C77 C78 1.379(8) . ?
C1S C6S 1.3900 . ?
C1S C2S 1.3900 . ?
C1S C7S 1.447(10) . ?
C6S C5S 1.3900 . ?
C5S C4S 1.3900 . ?
C4S C3S 1.3900 . ?
C3S C2S 1.3900 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.440(10) . ?
C9S C10S 1.3900 . ?
C10S C11S 1.3900 . ?
C11S C12S 1.3900 . ?
C12S C13S 1.3900 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.440(11) . ?
C2Q C3Q 1.3900 . ?
C3Q C4Q 1.3900 . ?
C4Q C5Q 1.3900 . ?
C5Q C6Q 1.3900 . ?
C8Q C9Q 1.3900 . ?
C8Q C13Q 1.3900 . ?
C8Q C14Q 1.441(11) . ?
C9Q C10Q 1.3900 . ?
C10Q C11Q 1.3900 . ?
C11Q C12Q 1.3900 . ?
C12Q C13Q 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 91.31(17) . . ?
N1 Ga1 P1 145.72(13) . . ?
N2 Ga1 P1 122.94(13) . . ?
C79 P1 Ga1 90.9(2) . . ?
C1 N1 C13 122.8(4) . . ?
C1 N1 Ga1 106.7(3) . . ?
C13 N1 Ga1 130.1(3) . . ?
C2 N2 C46 124.2(4) . . ?
C2 N2 Ga1 106.8(3) . . ?
C46 N2 Ga1 128.7(3) . . ?
C2 C1 N1 118.7(4) . . ?
C2 C1 C5 108.8(4) . . ?
N1 C1 C5 132.4(4) . . ?
C1 C2 N2 116.6(4) . . ?
C1 C2 C3 110.2(4) . . ?
N2 C2 C3 133.2(4) . . ?
C12 C3 C4 118.3(4) . . ?
C12 C3 C2 137.3(4) . . ?
C4 C3 C2 104.3(4) . . ?
C9 C4 C5 124.3(4) . . ?
C9 C4 C3 123.9(5) . . ?
C5 C4 C3 111.7(4) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 C1 136.8(5) . . ?
C4 C5 C1 105.0(4) . . ?
C5 C6 C7 118.1(5) . . ?
C8 C7 C6 122.9(5) . . ?
C7 C8 C9 120.5(5) . . ?
C4 C9 C10 116.3(5) . . ?
C4 C9 C8 116.0(5) . . ?
C10 C9 C8 127.7(5) . . ?
C11 C10 C9 119.7(5) . . ?
C10 C11 C12 122.8(5) . . ?
C3 C12 C11 118.9(5) . . ?
C14 C13 C18 120.0(4) . . ?
C14 C13 N1 120.7(4) . . ?
C18 C13 N1 119.3(4) . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 C19 121.4(4) . . ?
C13 C14 C19 119.3(4) . . ?
C16 C15 C14 121.6(4) . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 C32 119.8(4) . . ?
C17 C16 C32 121.3(4) . . ?
C18 C17 C16 121.5(5) . . ?
C17 C18 C13 118.6(4) . . ?
C17 C18 C33 122.6(4) . . ?
C13 C18 C33 118.8(4) . . ?
C26 C19 C20 112.8(4) . . ?
C26 C19 C14 111.5(4) . . ?
C20 C19 C14 113.4(4) . . ?
C25 C20 C21 118.0(5) . . ?
C25 C20 C19 123.5(5) . . ?
C21 C20 C19 118.6(5) . . ?
C22 C21 C20 121.2(6) . . ?
C23 C22 C21 120.5(6) . . ?
C22 C23 C24 120.1(6) . . ?
C23 C24 C25 120.5(6) . . ?
C20 C25 C24 119.8(6) . . ?
C27 C26 C31 118.2(5) . . ?
C27 C26 C19 119.1(5) . . ?
C31 C26 C19 122.7(5) . . ?
C28 C27 C26 121.2(5) . . ?
C29 C28 C27 119.3(5) . . ?
C30 C29 C28 120.3(5) . . ?
C29 C30 C31 120.2(5) . . ?
C30 C31 C26 120.8(5) . . ?
C40 C33 C34 112.3(4) . . ?
C40 C33 C18 112.2(4) . . ?
C34 C33 C18 111.8(4) . . ?
C39 C34 C35 118.1(5) . . ?
C39 C34 C33 122.0(4) . . ?
C35 C34 C33 119.8(5) . . ?
C36 C35 C34 120.6(5) . . ?
C35 C36 C37 119.9(5) . . ?
C38 C37 C36 119.9(5) . . ?
C37 C38 C39 119.6(6) . . ?
C34 C39 C38 121.9(5) . . ?
C45 C40 C41 117.4(5) . . ?
C45 C40 C33 122.6(4) . . ?
C41 C40 C33 119.9(4) . . ?
C42 C41 C40 122.0(5) . . ?
C41 C42 C43 120.2(5) . . ?
C42 C43 C44 118.8(5) . . ?
C45 C44 C43 120.8(5) . . ?
C44 C45 C40 120.9(5) . . ?
C47 C46 C51 119.7(4) . . ?
C47 C46 N2 120.4(4) . . ?
C51 C46 N2 119.7(4) . . ?
C48 C47 C46 119.5(4) . . ?
C48 C47 C52 120.4(4) . . ?
C46 C47 C52 120.2(4) . . ?
C47 C48 C49 121.3(5) . . ?
C50 C49 C48 118.3(4) . . ?
C50 C49 C65 121.9(4) . . ?
C48 C49 C65 119.8(5) . . ?
C49 C50 C51 122.6(4) . . ?
C50 C51 C46 118.5(4) . . ?
C50 C51 C66 122.1(4) . . ?
C46 C51 C66 119.3(4) . . ?
C59 C52 C53 115.0(4) . . ?
C59 C52 C47 111.0(4) . . ?
C53 C52 C47 112.3(4) . . ?
C58 C53 C54 117.9(5) . . ?
C58 C53 C52 123.2(4) . . ?
C54 C53 C52 118.8(4) . . ?
C55 C54 C53 120.6(5) . . ?
C56 C55 C54 120.7(5) . . ?
C55 C56 C57 119.6(6) . . ?
C56 C57 C58 120.6(6) . . ?
C57 C58 C53 120.6(5) . . ?
C64 C59 C60 118.1(4) . . ?
C64 C59 C52 121.9(4) . . ?
C60 C59 C52 120.0(4) . . ?
C61 C60 C59 120.6(5) . . ?
C62 C61 C60 120.5(5) . . ?
C61 C62 C63 119.4(5) . . ?
C64 C63 C62 120.6(5) . . ?
C63 C64 C59 120.8(5) . . ?
C73 C66 C67 114.1(4) . . ?
C73 C66 C51 111.8(4) . . ?
C67 C66 C51 112.6(4) . . ?
C72 C67 C68 118.0(5) . . ?
C72 C67 C66 124.1(5) . . ?
C68 C67 C66 117.9(5) . . ?
C69 C68 C67 121.5(6) . . ?
C70 C69 C68 119.6(6) . . ?
C69 C70 C71 120.5(6) . . ?
C70 C71 C72 120.1(6) . . ?
C67 C72 C71 120.3(6) . . ?
C74 C73 C78 118.2(5) . . ?
C74 C73 C66 119.0(5) . . ?
C78 C73 C66 122.7(5) . . ?
C73 C74 C75 121.0(6) . . ?
C76 C75 C74 119.4(6) . . ?
C77 C76 C75 120.1(6) . . ?
C76 C77 C78 120.5(6) . . ?
C77 C78 C73 120.7(6) . . ?
O1 C79 P1 172.6(5) . . ?
C6S C1S C2S 120.0 . . ?
C6S C1S C7S 120.3(6) . . ?
C2S C1S C7S 119.7(6) . . ?
C1S C6S C5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 120.4(8) . . ?
C13S C8S C14S 119.4(8) . . ?
C10S C9S C8S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 119.7(9) . . ?
C6Q C1Q C7Q 120.3(9) . . ?
C3Q C2Q C1Q 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C6Q C5Q C4Q 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C9Q C8Q C13Q 120.0 . . ?
C9Q C8Q C14Q 115.3(10) . . ?
C13Q C8Q C14Q 122.9(10) . . ?
C10Q C9Q C8Q 120.0 . . ?
C9Q C10Q C11Q 120.0 . . ?
C12Q C11Q C10Q 120.0 . . ?
C11Q C12Q C13Q 120.0 . . ?
C12Q C13Q C8Q 120.0 . . ?

_refine_diff_density_max         0.865
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.100

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga02
_database_code_depnum_ccdc_archive 'CCDC 2479700'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2025-08-10 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;

_vrf_RINTA01_ga02                
;
RESPONSE:
Crystals diffracted weakly.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.73(C84 H65 Ga N3 O P), 0.27(C79 H60 Ga N2 O P Cl) C7 H8'
_chemical_formula_sum            'C89.64 H71.64 Cl0.28 Ga N2.73 O P'
_chemical_formula_weight         1313.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -z'

_cell_length_a                   11.8992(6)
_cell_length_b                   14.8576(5)
_cell_length_c                   19.8172(7)
_cell_angle_alpha                85.6340(10)
_cell_angle_beta                 82.537(2)
_cell_angle_gamma                89.968(2)
_cell_volume                     3463.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6922
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.44

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1375
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.483
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55038
_diffrn_reflns_av_unetI/netI     0.2210
_diffrn_reflns_av_R_equivalents  0.2491
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18270
_reflns_number_gt                7960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18270
_refine_ls_number_parameters     959
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1654
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.69613(3) -0.74529(2) 0.34699(2) 0.02914(12) Uani 1 1 d . . . . .
P1 P 0.56359(10) -0.66582(8) 0.41252(6) 0.0560(3) Uani 1 1 d . . . . .
O1 O 0.4023(3) -0.8018(3) 0.4220(3) 0.146(2) Uani 1 1 d . . . . .
N1 N 0.8443(2) -0.69351(17) 0.32197(13) 0.0250(6) Uani 1 1 d . . . . .
N2 N 0.6925(2) -0.77567(16) 0.25469(12) 0.0209(6) Uani 1 1 d . . . . .
C1 C 0.8751(3) -0.7110(2) 0.25385(18) 0.0347(9) Uani 1 1 d . . . . .
C2 C 0.7960(3) -0.7510(2) 0.21922(17) 0.0279(8) Uani 1 1 d . . . . .
C3 C 0.8446(3) -0.7582(2) 0.14820(17) 0.0260(7) Uani 1 1 d . . . . .
C4 C 0.9553(3) -0.7210(2) 0.14366(16) 0.0238(7) Uani 1 1 d . . . . .
C5 C 0.9792(3) -0.6911(2) 0.20691(16) 0.0263(8) Uani 1 1 d . . . . .
C6 C 1.0311(3) -0.7130(2) 0.08321(17) 0.0300(8) Uani 1 1 d . . . . .
C7 C 1.1372(3) -0.6712(2) 0.08794(18) 0.0374(9) Uani 1 1 d . . . . .
H7 H 1.192043 -0.663185 0.048574 0.045 Uiso 1 1 calc R U . . .
C8 C 1.1610(3) -0.6425(2) 0.14855(18) 0.0348(9) Uani 1 1 d . . . . .
H8 H 1.232706 -0.615276 0.150231 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0826(3) -0.6519(2) 0.20879(17) 0.0301(8) Uani 1 1 d . . . . .
H9 H 1.101556 -0.631196 0.250116 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9921(3) -0.7449(2) 0.02529(18) 0.0385(9) Uani 1 1 d . . . . .
H10 H 1.040350 -0.741728 -0.016984 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8848(3) -0.7806(2) 0.02950(18) 0.0390(9) Uani 1 1 d . . . . .
H11 H 0.860541 -0.801236 -0.010499 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8092(3) -0.7879(2) 0.09051(16) 0.0302(8) Uani 1 1 d . . . . .
H12 H 0.735364 -0.812750 0.091701 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9111(3) -0.6344(2) 0.35423(16) 0.0232(7) Uani 1 1 d . . . . .
C14 C 0.9751(3) -0.6689(2) 0.40481(16) 0.0264(8) Uani 1 1 d . . . . .
C15 C 1.0488(3) -0.6123(2) 0.43024(16) 0.0301(8) Uani 1 1 d . . . . .
H15 H 1.091785 -0.636419 0.464467 0.036 Uiso 1 1 calc R U . . .
C16 C 1.0627(3) -0.5216(2) 0.40782(16) 0.0287(8) Uani 1 1 d . . . . .
C17 C 0.9936(3) -0.4873(2) 0.36103(15) 0.0271(8) Uani 1 1 d . . . . .
H17 H 0.998375 -0.424796 0.346601 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9178(3) -0.5414(2) 0.33469(15) 0.0233(7) Uani 1 1 d . . . . .
C19 C 0.9626(3) -0.7671(2) 0.43366(17) 0.0330(8) Uani 1 1 d . . . . .
H19 H 0.889530 -0.788995 0.420626 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9475(3) -0.7747(2) 0.51247(19) 0.0367(9) Uani 1 1 d . . . . .
C21 C 1.0370(4) -0.7796(2) 0.5488(2) 0.0477(11) Uani 1 1 d . . . . .
H21 H 1.111410 -0.780365 0.524770 0.057 Uiso 1 1 calc R U . . .
C22 C 1.0244(4) -0.7835(3) 0.6187(2) 0.0621(13) Uani 1 1 d . . . . .
H22 H 1.088973 -0.788717 0.642235 0.075 Uiso 1 1 calc R U . . .
C23 C 0.9173(5) -0.7799(3) 0.6545(2) 0.0654(14) Uani 1 1 d . . . . .
H23 H 0.907912 -0.780852 0.702938 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8232(4) -0.7749(3) 0.6195(2) 0.0601(13) Uani 1 1 d . . . . .
H24 H 0.749043 -0.773052 0.643750 0.072 Uiso 1 1 calc R U . . .
C25 C 0.8391(4) -0.7724(2) 0.5480(2) 0.0472(11) Uani 1 1 d . . . . .
H25 H 0.775213 -0.769273 0.523695 0.057 Uiso 1 1 calc R U . . .
C26 C 1.0519(3) -0.8272(2) 0.4022(2) 0.0400(9) Uani 1 1 d . . . . .
C27 C 1.0500(4) -0.9184(3) 0.4240(3) 0.0790(17) Uani 1 1 d . . . . .
H27 H 0.996146 -0.940259 0.461296 0.095 Uiso 1 1 calc R U . . .
C28 C 1.1250(4) -0.9779(3) 0.3926(3) 0.091(2) Uani 1 1 d . . . . .
H28 H 1.120943 -1.040077 0.407982 0.109 Uiso 1 1 calc R U . . .
C29 C 1.2048(4) -0.9489(3) 0.3398(2) 0.0725(15) Uani 1 1 d . . . . .
H29 H 1.254750 -0.990695 0.317731 0.087 Uiso 1 1 calc R U . . .
C30 C 1.2122(4) -0.8582(3) 0.3187(3) 0.0754(16) Uani 1 1 d . . . . .
H30 H 1.268492 -0.836200 0.282825 0.090 Uiso 1 1 calc R U . . .
C31 C 1.1363(4) -0.8002(3) 0.3508(2) 0.0547(12) Uani 1 1 d . . . . .
H31 H 1.142679 -0.737706 0.336372 0.066 Uiso 1 1 calc R U . . .
C32 C 0.8364(3) -0.4971(2) 0.28938(15) 0.0264(8) Uani 1 1 d . . . . .
H32 H 0.816430 -0.543443 0.258766 0.032 Uiso 1 1 calc R U . . .
C33 C 0.8892(3) -0.4165(2) 0.24306(16) 0.0269(8) Uani 1 1 d . . . . .
C34 C 0.8584(3) -0.3299(2) 0.25043(18) 0.0392(9) Uani 1 1 d . . . . .
H34 H 0.798833 -0.317288 0.285074 0.047 Uiso 1 1 calc R U . . .
C35 C 0.9114(3) -0.2589(2) 0.20887(19) 0.0426(10) Uani 1 1 d . . . . .
H35 H 0.888128 -0.198698 0.215494 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9958(3) -0.2751(2) 0.15901(17) 0.0373(9) Uani 1 1 d . . . . .
H36 H 1.032566 -0.226458 0.130685 0.045 Uiso 1 1 calc R U . . .
C37 C 1.0275(4) -0.3606(3) 0.1498(2) 0.0651(15) Uani 1 1 d . . . . .
H37 H 1.087921 -0.372305 0.115430 0.078 Uiso 1 1 calc R U . . .
C38 C 0.9726(4) -0.4322(3) 0.1903(2) 0.0604(14) Uani 1 1 d . . . . .
H38 H 0.992867 -0.492408 0.181448 0.072 Uiso 1 1 calc R U . . .
C39 C 0.7255(3) -0.4718(2) 0.33229(16) 0.0267(8) Uani 1 1 d . . . . .
C40 C 0.7182(3) -0.4575(2) 0.40034(17) 0.0347(9) Uani 1 1 d . . . . .
H40 H 0.783847 -0.464427 0.422783 0.042 Uiso 1 1 calc R U . . .
C41 C 0.6169(3) -0.4332(2) 0.43704(18) 0.0410(10) Uani 1 1 d . . . . .
H41 H 0.613559 -0.423319 0.484054 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5210(3) -0.4235(2) 0.40499(19) 0.0410(10) Uani 1 1 d . . . . .
H42 H 0.451086 -0.408394 0.430239 0.049 Uiso 1 1 calc R U . . .
C43 C 0.5264(3) -0.4356(2) 0.3367(2) 0.0378(9) Uani 1 1 d . . . . .
H43 H 0.460755 -0.427657 0.314274 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6283(3) -0.4596(2) 0.30064(18) 0.0308(8) Uani 1 1 d . . . . .
H44 H 0.631810 -0.467816 0.253341 0.037 Uiso 1 1 calc R U . . .
C45 C 1.1483(3) -0.4634(2) 0.43447(17) 0.0361(9) Uani 1 1 d . . . . .
H45A H 1.111819 -0.434092 0.474186 0.054 Uiso 1 1 calc R U . . .
H45B H 1.178168 -0.417179 0.398688 0.054 Uiso 1 1 calc R U . . .
H45C H 1.210667 -0.500962 0.447853 0.054 Uiso 1 1 calc R U . . .
C46 C 0.6015(3) -0.8035(2) 0.21967(16) 0.0270(8) Uani 1 1 d . . . . .
C47 C 0.5325(3) -0.7393(2) 0.19121(16) 0.0288(8) Uani 1 1 d . . . . .
C48 C 0.4395(3) -0.7692(2) 0.16233(19) 0.0399(9) Uani 1 1 d . . . . .
H48 H 0.391257 -0.725860 0.143460 0.048 Uiso 1 1 calc R U . . .
C49 C 0.4153(3) -0.8606(3) 0.1604(2) 0.0451(10) Uani 1 1 d . . . . .
C50 C 0.4878(3) -0.9224(2) 0.18617(19) 0.0403(10) Uani 1 1 d . . . . .
H50 H 0.473513 -0.984937 0.183947 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5807(3) -0.8963(2) 0.21514(18) 0.0317(8) Uani 1 1 d . . . . .
C52 C 0.5595(3) -0.6386(2) 0.18736(16) 0.0279(8) Uani 1 1 d . . . . .
H52 H 0.611249 -0.630531 0.222442 0.033 Uiso 1 1 calc R U . . .
C53 C 0.4544(3) -0.5816(2) 0.20725(17) 0.0273(8) Uani 1 1 d . . . . .
C54 C 0.3797(3) -0.6096(2) 0.26430(17) 0.0315(8) Uani 1 1 d . . . . .
H54 H 0.391140 -0.665936 0.288302 0.038 Uiso 1 1 calc R U . . .
C55 C 0.2890(3) -0.5574(2) 0.28711(18) 0.0357(9) Uani 1 1 d . . . . .
H55 H 0.239853 -0.577068 0.327213 0.043 Uiso 1 1 calc R U . . .
C56 C 0.2693(3) -0.4759(2) 0.25137(18) 0.0361(9) Uani 1 1 d . . . . .
H56 H 0.206318 -0.440004 0.266580 0.043 Uiso 1 1 calc R U . . .
C57 C 0.3416(3) -0.4479(2) 0.19392(18) 0.0355(9) Uani 1 1 d . . . . .
H57 H 0.327719 -0.393013 0.168665 0.043 Uiso 1 1 calc R U . . .
C58 C 0.4354(3) -0.4997(2) 0.17248(17) 0.0316(8) Uani 1 1 d . . . . .
H58 H 0.486669 -0.478719 0.133704 0.038 Uiso 1 1 calc R U . . .
C59 C 0.6256(3) -0.6054(2) 0.11887(18) 0.0324(8) Uani 1 1 d . . . . .
C60 C 0.7261(3) -0.5595(2) 0.11620(19) 0.0408(10) Uani 1 1 d . . . . .
H60 H 0.754447 -0.548463 0.157508 0.049 Uiso 1 1 calc R U . . .
C61 C 0.7878(4) -0.5287(3) 0.0540(2) 0.0576(12) Uani 1 1 d . . . . .
H61 H 0.857299 -0.496887 0.052952 0.069 Uiso 1 1 calc R U . . .
C62 C 0.7468(4) -0.5448(3) -0.0060(2) 0.0550(13) Uani 1 1 d . . . . .
H62 H 0.787176 -0.523596 -0.048758 0.066 Uiso 1 1 calc R U . . .
C63 C 0.6468(4) -0.5920(3) -0.0029(2) 0.0658(14) Uani 1 1 d . . . . .
H63 H 0.618777 -0.604109 -0.044111 0.079 Uiso 1 1 calc R U . . .
C64 C 0.5872(3) -0.6215(3) 0.05773(19) 0.0517(11) Uani 1 1 d . . . . .
H64 H 0.518095 -0.653686 0.058343 0.062 Uiso 1 1 calc R U . . .
C65 C 0.3108(4) -0.8914(3) 0.1308(2) 0.0699(14) Uani 1 1 d . . . . .
H65A H 0.333574 -0.910143 0.084648 0.105 Uiso 1 1 calc R U . . .
H65B H 0.257205 -0.841463 0.128803 0.105 Uiso 1 1 calc R U . . .
H65C H 0.274619 -0.942373 0.159823 0.105 Uiso 1 1 calc R U . . .
C66 C 0.6609(3) -0.9660(2) 0.24170(17) 0.0358(9) Uani 1 1 d D . . . .
H66 H 0.693733 -0.931632 0.276067 0.043 Uiso 1 1 calc R U . A 1
C67 C 0.7681(9) -0.9995(10) 0.2016(7) 0.031(5) Uani 0.234(10) 1 d DG U P B 1
C68 C 0.7481(10) -1.0291(12) 0.1393(7) 0.046(6) Uani 0.234(10) 1 d G U P B 1
H68A H 0.672585 -1.038391 0.130451 0.055 Uiso 0.234(10) 1 calc R U P B 1
C69 C 0.8386(14) -1.0451(12) 0.0900(6) 0.077(8) Uani 0.234(10) 1 d G U P B 1
H69A H 0.824955 -1.065266 0.047470 0.092 Uiso 0.234(10) 1 calc R U P B 1
C70 C 0.9491(12) -1.0314(11) 0.1030(8) 0.048(6) Uani 0.234(10) 1 d G U P B 1
H70A H 1.010970 -1.042357 0.069343 0.058 Uiso 0.234(10) 1 calc R U P B 1
C71 C 0.9691(8) -1.0019(10) 0.1653(10) 0.065(7) Uani 0.234(10) 1 d G U P B 1
H71A H 1.044617 -0.992578 0.174198 0.078 Uiso 0.234(10) 1 calc R U P B 1
C72 C 0.8786(10) -0.9859(10) 0.2146(8) 0.061(7) Uani 0.234(10) 1 d G U P B 1
H72A H 0.892248 -0.965705 0.257180 0.073 Uiso 0.234(10) 1 calc R U P B 1
C67' C 0.7434(3) -0.9975(3) 0.1807(2) 0.0297(13) Uani 0.766(10) 1 d DG U P B 2
C68' C 0.7063(3) -1.0410(3) 0.1278(2) 0.0511(16) Uani 0.766(10) 1 d G U P B 2
H68B H 0.627681 -1.052114 0.127828 0.061 Uiso 0.766(10) 1 calc R U P B 2
C69' C 0.7842(4) -1.0681(3) 0.07493(19) 0.0605(19) Uani 0.766(10) 1 d G U P B 2
H69B H 0.758870 -1.097805 0.038809 0.073 Uiso 0.766(10) 1 calc R U P B 2
C70' C 0.8992(4) -1.0518(3) 0.0749(2) 0.058(2) Uani 0.766(10) 1 d G U P B 2
H70B H 0.952500 -1.070346 0.038770 0.070 Uiso 0.766(10) 1 calc R U P B 2
C71' C 0.9363(3) -1.0083(3) 0.1278(3) 0.0480(19) Uani 0.766(10) 1 d G U P B 2
H71B H 1.014941 -0.997197 0.127749 0.058 Uiso 0.766(10) 1 calc R U P B 2
C72' C 0.8584(3) -0.9812(2) 0.1806(2) 0.0409(16) Uani 0.766(10) 1 d G U P B 2
H72B H 0.883753 -0.951502 0.216767 0.049 Uiso 0.766(10) 1 calc R U P B 2
C73 C 0.6004(3) -1.0438(2) 0.28829(18) 0.0358(9) Uani 1 1 d . . . . .
C74 C 0.6453(3) -1.1289(3) 0.2935(2) 0.0551(12) Uani 1 1 d . . . . .
H74 H 0.712294 -1.141853 0.264421 0.066 Uiso 1 1 calc R U . . .
C75 C 0.5958(4) -1.1965(3) 0.3399(3) 0.0747(16) Uani 1 1 d . . . . .
H75 H 0.630218 -1.254084 0.343342 0.090 Uiso 1 1 calc R U . . .
C76 C 0.4981(4) -1.1804(3) 0.3804(2) 0.0686(14) Uani 1 1 d . . . . .
H76 H 0.463622 -1.226718 0.411957 0.082 Uiso 1 1 calc R U . . .
C77 C 0.4495(4) -1.0975(3) 0.3756(2) 0.0644(14) Uani 1 1 d . . . . .
H77 H 0.380290 -1.086615 0.403277 0.077 Uiso 1 1 calc R U . . .
C78 C 0.5005(3) -1.0286(3) 0.3303(2) 0.0493(11) Uani 1 1 d . . . . .
H78 H 0.466668 -0.970691 0.328227 0.059 Uiso 1 1 calc R U . . .
C79 C 0.4725(4) -0.7469(3) 0.4173(3) 0.0717(15) Uani 1 1 d . . . . .
N3 N 0.7157(9) -0.8711(7) 0.3940(6) 0.047(3) Uani 0.728(4) 1 d D U P C 1
C80 C 0.8034(4) -0.9193(3) 0.3674(2) 0.0344(13) Uani 0.728(4) 1 d D U P C 1
H80A H 0.855676 -0.891749 0.331417 0.041 Uiso 0.728(4) 1 calc R U P C 1
C81 C 0.8203(4) -1.0083(3) 0.3906(3) 0.0491(16) Uani 0.728(4) 1 d D U P C 1
H81A H 0.883844 -1.040667 0.371263 0.059 Uiso 0.728(4) 1 calc R U P C 1
C82 C 0.7434(4) -1.0494(4) 0.4424(3) 0.0591(18) Uani 0.728(4) 1 d D U P C 1
H82A H 0.751945 -1.110644 0.458252 0.071 Uiso 0.728(4) 1 calc R U P C 1
C83 C 0.6538(5) -0.9989(3) 0.4702(3) 0.0567(17) Uani 0.728(4) 1 d D U P C 1
H83A H 0.600205 -1.024929 0.506104 0.068 Uiso 0.728(4) 1 calc R U P C 1
C84 C 0.6428(5) -0.9097(3) 0.4454(3) 0.0435(14) Uani 0.728(4) 1 d D U P C 1
H84A H 0.581859 -0.875083 0.465410 0.052 Uiso 0.728(4) 1 calc R U P C 1
Cl1 Cl 0.6993(10) -0.8770(6) 0.4101(6) 0.057(2) Uani 0.272(4) 1 d . U P C 2
C1S C 0.6331(8) -0.2863(8) 0.1274(7) 0.114(5) Uani 0.540(9) 1 d D U P D 1
H1SA H 0.645988 -0.332158 0.094252 0.171 Uiso 0.540(9) 1 calc R U P D 1
H1SB H 0.622418 -0.315747 0.173707 0.171 Uiso 0.540(9) 1 calc R U P D 1
H1SC H 0.698802 -0.245393 0.122114 0.171 Uiso 0.540(9) 1 calc R U P D 1
C2S C 0.5281(7) -0.2329(5) 0.1149(5) 0.149(9) Uani 0.540(9) 1 d DG U P D 1
C3S C 0.5333(7) -0.2064(6) 0.0458(5) 0.094(4) Uani 0.540(9) 1 d G U P D 1
H3SA H 0.595513 -0.223898 0.014671 0.112 Uiso 0.540(9) 1 calc R U P D 1
C4S C 0.4474(9) -0.1541(6) 0.0222(4) 0.129(5) Uani 0.540(9) 1 d G U P D 1
H4SA H 0.450970 -0.136014 -0.025051 0.155 Uiso 0.540(9) 1 calc R U P D 1
C5S C 0.3563(7) -0.1285(6) 0.0677(6) 0.115(5) Uani 0.540(9) 1 d G U P D 1
H5SA H 0.297667 -0.092791 0.051613 0.138 Uiso 0.540(9) 1 calc R U P D 1
C6S C 0.3511(6) -0.1550(6) 0.1369(5) 0.142(6) Uani 0.540(9) 1 d G U P D 1
H6SA H 0.288906 -0.137451 0.168001 0.170 Uiso 0.540(9) 1 calc R U P D 1
C7S C 0.4370(8) -0.2072(6) 0.1605(4) 0.074(3) Uani 0.540(9) 1 d G U P D 1
H7SA H 0.433449 -0.225336 0.207724 0.089 Uiso 0.540(9) 1 calc R U P D 1
C1S' C 0.6378(11) -0.2939(11) 0.0746(9) 0.152(8) Uani 0.460(9) 1 d D U P D 2
H1SD H 0.684252 -0.311596 0.110697 0.228 Uiso 0.460(9) 1 calc R U P D 2
H1SE H 0.682941 -0.255603 0.038552 0.228 Uiso 0.460(9) 1 calc R U P D 2
H1SF H 0.612297 -0.347995 0.055396 0.228 Uiso 0.460(9) 1 calc R U P D 2
C2S' C 0.5353(7) -0.2417(6) 0.1043(5) 0.081(6) Uani 0.460(9) 1 d DG U P D 2
C3S' C 0.5191(7) -0.2436(6) 0.1751(5) 0.079(4) Uani 0.460(9) 1 d G U P D 2
H3SB H 0.573767 -0.271193 0.200744 0.095 Uiso 0.460(9) 1 calc R U P D 2
C4S' C 0.4229(9) -0.2052(7) 0.2084(5) 0.134(6) Uani 0.460(9) 1 d G U P D 2
H4SB H 0.411851 -0.206537 0.256861 0.160 Uiso 0.460(9) 1 calc R U P D 2
C5S' C 0.3429(7) -0.1649(7) 0.1709(6) 0.089(4) Uani 0.460(9) 1 d G U P D 2
H5SB H 0.277210 -0.138666 0.193732 0.107 Uiso 0.460(9) 1 calc R U P D 2
C6S' C 0.3591(8) -0.1630(7) 0.1001(6) 0.147(7) Uani 0.460(9) 1 d G U P D 2
H6SB H 0.304481 -0.135450 0.074486 0.177 Uiso 0.460(9) 1 calc R U P D 2
C7S' C 0.4553(9) -0.2014(8) 0.0668(5) 0.123(6) Uani 0.460(9) 1 d G U P D 2
H7SB H 0.466396 -0.200106 0.018368 0.147 Uiso 0.460(9) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.914(3) . ?
Ga1 N2 1.923(2) . ?
Ga1 N3 2.051(9) . ?
Ga1 Cl1 2.244(9) . ?
Ga1 P1 2.2950(10) . ?
P1 C79 1.610(5) . ?
O1 C79 1.158(5) . ?
N1 C1 1.396(4) . ?
N1 C13 1.425(4) . ?
N2 C2 1.372(4) . ?
N2 C46 1.436(4) . ?
C1 C2 1.393(4) . ?
C1 C5 1.465(4) . ?
C2 C3 1.462(4) . ?
C3 C12 1.372(4) . ?
C3 C4 1.418(4) . ?
C4 C6 1.401(4) . ?
C4 C5 1.424(4) . ?
C5 C9 1.368(4) . ?
C6 C10 1.407(5) . ?
C6 C7 1.424(5) . ?
C7 C8 1.368(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.403(4) . ?
C13 C18 1.405(4) . ?
C14 C15 1.382(4) . ?
C14 C19 1.525(4) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 C45 1.509(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C32 1.521(4) . ?
C19 C26 1.493(5) . ?
C19 C20 1.544(5) . ?
C19 H19 1.0000 . ?
C20 C21 1.360(5) . ?
C20 C25 1.389(5) . ?
C21 C22 1.369(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.371(5) . ?
C26 C27 1.391(5) . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.362(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C39 1.536(4) . ?
C32 C33 1.534(4) . ?
C32 H32 1.0000 . ?
C33 C34 1.352(4) . ?
C33 C38 1.379(4) . ?
C34 C35 1.386(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.350(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.345(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.373(4) . ?
C39 C44 1.392(4) . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.392(4) . ?
C46 C51 1.413(4) . ?
C47 C48 1.398(5) . ?
C47 C52 1.526(4) . ?
C48 C49 1.392(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.376(5) . ?
C49 C65 1.526(5) . ?
C50 C51 1.379(5) . ?
C50 H50 0.9500 . ?
C51 C66 1.518(4) . ?
C52 C59 1.524(4) . ?
C52 C53 1.536(4) . ?
C52 H52 1.0000 . ?
C53 C54 1.382(4) . ?
C53 C58 1.385(4) . ?
C54 C55 1.377(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.373(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.371(5) . ?
C59 C64 1.386(5) . ?
C60 C61 1.395(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.374(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.356(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.518(5) . ?
C66 C73 1.540(4) . ?
C66 C67' 1.557(3) . ?
C66 H66 1.0000 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68A 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69A 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70A 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C67' C68' 1.3900 . ?
C67' C72' 1.3900 . ?
C68' C69' 1.3900 . ?
C68' H68B 0.9500 . ?
C69' C70' 1.3900 . ?
C69' H69B 0.9500 . ?
C70' C71' 1.3900 . ?
C70' H70B 0.9500 . ?
C71' C72' 1.3900 . ?
C71' H71B 0.9500 . ?
C72' H72B 0.9500 . ?
C73 C74 1.374(4) . ?
C73 C78 1.389(4) . ?
C74 C75 1.385(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.356(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.362(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.392(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
N3 C84 1.342(5) . ?
N3 C80 1.340(5) . ?
C80 C81 1.391(4) . ?
C80 H80A 0.9500 . ?
C81 C82 1.387(4) . ?
C81 H81A 0.9500 . ?
C82 C83 1.383(4) . ?
C82 H82A 0.9500 . ?
C83 C84 1.390(4) . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
C1S C2S 1.517(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.3900 . ?
C2S C7S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.3900 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9500 . ?
C1S' C2S' 1.522(5) . ?
C1S' H1SD 0.9800 . ?
C1S' H1SE 0.9800 . ?
C1S' H1SF 0.9800 . ?
C2S' C3S' 1.3900 . ?
C2S' C7S' 1.3900 . ?
C3S' C4S' 1.3900 . ?
C3S' H3SB 0.9500 . ?
C4S' C5S' 1.3900 . ?
C4S' H4SB 0.9500 . ?
C5S' C6S' 1.3900 . ?
C5S' H5SB 0.9500 . ?
C6S' C7S' 1.3900 . ?
C6S' H6SB 0.9500 . ?
C7S' H7SB 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 90.37(11) . . ?
N1 Ga1 N3 107.3(3) . . ?
N2 Ga1 N3 100.3(4) . . ?
N1 Ga1 Cl1 112.3(3) . . ?
N2 Ga1 Cl1 106.1(3) . . ?
N1 Ga1 P1 118.34(8) . . ?
N2 Ga1 P1 127.41(8) . . ?
N3 Ga1 P1 110.05(18) . . ?
Cl1 Ga1 P1 102.0(2) . . ?
C79 P1 Ga1 91.50(16) . . ?
C1 N1 C13 120.6(3) . . ?
C1 N1 Ga1 105.5(2) . . ?
C13 N1 Ga1 133.04(19) . . ?
C2 N2 C46 120.7(3) . . ?
C2 N2 Ga1 106.5(2) . . ?
C46 N2 Ga1 131.9(2) . . ?
N1 C1 C2 119.0(3) . . ?
N1 C1 C5 131.6(3) . . ?
C2 C1 C5 109.3(3) . . ?
N2 C2 C1 118.3(3) . . ?
N2 C2 C3 132.3(3) . . ?
C1 C2 C3 109.3(3) . . ?
C12 C3 C4 118.6(3) . . ?
C12 C3 C2 136.7(3) . . ?
C4 C3 C2 104.6(3) . . ?
C6 C4 C3 123.5(3) . . ?
C6 C4 C5 124.1(3) . . ?
C3 C4 C5 112.4(3) . . ?
C9 C5 C4 118.0(3) . . ?
C9 C5 C1 137.6(3) . . ?
C4 C5 C1 104.4(3) . . ?
C10 C6 C4 116.2(3) . . ?
C10 C6 C7 128.2(3) . . ?
C4 C6 C7 115.5(3) . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 122.3(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C5 C9 C8 119.3(3) . . ?
C5 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C6 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C6 C10 H10 119.8 . . ?
C10 C11 C12 122.8(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C3 C12 C11 118.4(3) . . ?
C3 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C18 118.6(3) . . ?
C14 C13 N1 120.1(3) . . ?
C18 C13 N1 121.2(3) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 C19 119.4(3) . . ?
C13 C14 C19 121.3(3) . . ?
C14 C15 C16 122.7(3) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C17 C16 C15 117.2(3) . . ?
C17 C16 C45 121.9(3) . . ?
C15 C16 C45 120.9(3) . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C13 119.9(3) . . ?
C17 C18 C32 118.7(3) . . ?
C13 C18 C32 121.1(3) . . ?
C26 C19 C14 113.5(3) . . ?
C26 C19 C20 113.9(3) . . ?
C14 C19 C20 111.5(3) . . ?
C26 C19 H19 105.7 . . ?
C14 C19 H19 105.7 . . ?
C20 C19 H19 105.7 . . ?
C21 C20 C25 118.3(4) . . ?
C21 C20 C19 122.5(3) . . ?
C25 C20 C19 119.2(4) . . ?
C20 C21 C22 122.8(4) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 120.4(4) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C31 C26 C27 115.8(4) . . ?
C31 C26 C19 124.9(3) . . ?
C27 C26 C19 119.2(4) . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C26 C31 C30 123.9(4) . . ?
C26 C31 H31 118.1 . . ?
C30 C31 H31 118.1 . . ?
C18 C32 C39 110.7(2) . . ?
C18 C32 C33 113.1(3) . . ?
C39 C32 C33 112.0(2) . . ?
C18 C32 H32 106.9 . . ?
C39 C32 H32 106.9 . . ?
C33 C32 H32 106.9 . . ?
C34 C33 C38 117.2(3) . . ?
C34 C33 C32 123.9(3) . . ?
C38 C33 C32 119.0(3) . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.3(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C40 C39 C44 117.9(3) . . ?
C40 C39 C32 123.2(3) . . ?
C44 C39 C32 118.9(3) . . ?
C39 C40 C41 121.4(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.4(4) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 121.4(3) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C16 C45 H45A 109.5 . . ?
C16 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C16 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 119.8(3) . . ?
C47 C46 N2 120.2(3) . . ?
C51 C46 N2 119.9(3) . . ?
C46 C47 C48 118.5(3) . . ?
C46 C47 C52 121.8(3) . . ?
C48 C47 C52 119.6(3) . . ?
C49 C48 C47 122.0(3) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C50 C49 C48 118.2(4) . . ?
C50 C49 C65 120.9(3) . . ?
C48 C49 C65 121.0(4) . . ?
C49 C50 C51 121.9(3) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C46 119.4(3) . . ?
C50 C51 C66 120.8(3) . . ?
C46 C51 C66 119.9(3) . . ?
C47 C52 C59 112.1(3) . . ?
C47 C52 C53 112.6(3) . . ?
C59 C52 C53 113.0(3) . . ?
C47 C52 H52 106.2 . . ?
C59 C52 H52 106.2 . . ?
C53 C52 H52 106.2 . . ?
C54 C53 C58 118.4(3) . . ?
C54 C53 C52 119.3(3) . . ?
C58 C53 C52 122.1(3) . . ?
C53 C54 C55 121.4(3) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C56 119.9(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 119.4(3) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 120.3(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C53 120.6(3) . . ?
C57 C58 H58 119.7 . . ?
C53 C58 H58 119.7 . . ?
C60 C59 C64 118.0(4) . . ?
C60 C59 C52 120.5(3) . . ?
C64 C59 C52 121.5(4) . . ?
C59 C60 C61 121.3(4) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C60 119.4(4) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C61 C62 C63 119.0(4) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C64 C63 C62 121.2(4) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C59 121.0(4) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C51 C66 C67 125.7(6) . . ?
C51 C66 C73 113.8(3) . . ?
C67 C66 C73 110.4(6) . . ?
C51 C66 C67' 109.2(3) . . ?
C73 C66 C67' 114.1(3) . . ?
C51 C66 H66 100.6 . . ?
C67 C66 H66 100.6 . . ?
C73 C66 H66 100.6 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C66 112.0(9) . . ?
C72 C67 C66 126.6(9) . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C71 C70 H70A 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C67 C72 H72A 120.0 . . ?
C68' C67' C72' 120.0 . . ?
C68' C67' C66 122.7(3) . . ?
C72' C67' C66 117.3(3) . . ?
C67' C68' C69' 120.0 . . ?
C67' C68' H68B 120.0 . . ?
C69' C68' H68B 120.0 . . ?
C70' C69' C68' 120.0 . . ?
C70' C69' H69B 120.0 . . ?
C68' C69' H69B 120.0 . . ?
C69' C70' C71' 120.0 . . ?
C69' C70' H70B 120.0 . . ?
C71' C70' H70B 120.0 . . ?
C72' C71' C70' 120.0 . . ?
C72' C71' H71B 120.0 . . ?
C70' C71' H71B 120.0 . . ?
C71' C72' C67' 120.0 . . ?
C71' C72' H72B 120.0 . . ?
C67' C72' H72B 120.0 . . ?
C74 C73 C78 117.1(3) . . ?
C74 C73 C66 122.3(3) . . ?
C78 C73 C66 120.5(3) . . ?
C73 C74 C75 122.0(4) . . ?
C73 C74 H74 119.0 . . ?
C75 C74 H74 119.0 . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 119.8(4) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C76 C77 C78 120.5(4) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C73 C78 C77 120.6(4) . . ?
C73 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
O1 C79 P1 176.1(5) . . ?
C84 N3 C80 118.9(8) . . ?
C84 N3 Ga1 124.5(5) . . ?
C80 N3 Ga1 116.4(5) . . ?
N3 C80 C81 122.1(6) . . ?
N3 C80 H80A 119.0 . . ?
C81 C80 H80A 119.0 . . ?
C82 C81 C80 119.3(5) . . ?
C82 C81 H81A 120.3 . . ?
C80 C81 H81A 120.3 . . ?
C81 C82 C83 118.3(5) . . ?
C81 C82 H82A 120.9 . . ?
C83 C82 H82A 120.9 . . ?
C82 C83 C84 119.6(5) . . ?
C82 C83 H83A 120.2 . . ?
C84 C83 H83A 120.2 . . ?
N3 C84 C83 121.9(6) . . ?
N3 C84 H84A 119.1 . . ?
C83 C84 H84A 119.1 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 109.5(9) . . ?
C7S C2S C1S 130.5(9) . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C7S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C7S C6S H6SA 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7SA 120.0 . . ?
C2S C7S H7SA 120.0 . . ?
C2S' C1S' H1SD 109.5 . . ?
C2S' C1S' H1SE 109.5 . . ?
H1SD C1S' H1SE 109.5 . . ?
C2S' C1S' H1SF 109.5 . . ?
H1SD C1S' H1SF 109.5 . . ?
H1SE C1S' H1SF 109.5 . . ?
C3S' C2S' C7S' 120.0 . . ?
C3S' C2S' C1S' 114.7(10) . . ?
C7S' C2S' C1S' 125.1(10) . . ?
C2S' C3S' C4S' 120.0 . . ?
C2S' C3S' H3SB 120.0 . . ?
C4S' C3S' H3SB 120.0 . . ?
C5S' C4S' C3S' 120.0 . . ?
C5S' C4S' H4SB 120.0 . . ?
C3S' C4S' H4SB 120.0 . . ?
C6S' C5S' C4S' 120.0 . . ?
C6S' C5S' H5SB 120.0 . . ?
C4S' C5S' H5SB 120.0 . . ?
C5S' C6S' C7S' 120.0 . . ?
C5S' C6S' H6SB 120.0 . . ?
C7S' C6S' H6SB 120.0 . . ?
C6S' C7S' C2S' 120.0 . . ?
C6S' C7S' H7SB 120.0 . . ?
C2S' C7S' H7SB 120.0 . . ?

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
C13 N1 C1 C2 -165.0(3) . . . . ?
Ga1 N1 C1 C2 5.5(4) . . . . ?
C13 N1 C1 C5 11.7(5) . . . . ?
Ga1 N1 C1 C5 -177.9(3) . . . . ?
C46 N2 C2 C1 169.9(3) . . . . ?
Ga1 N2 C2 C1 -1.0(4) . . . . ?
C46 N2 C2 C3 -10.3(5) . . . . ?
Ga1 N2 C2 C3 178.8(3) . . . . ?
N1 C1 C2 N2 -3.2(5) . . . . ?
C5 C1 C2 N2 179.4(3) . . . . ?
N1 C1 C2 C3 176.9(3) . . . . ?
C5 C1 C2 C3 -0.4(4) . . . . ?
N2 C2 C3 C12 2.4(6) . . . . ?
C1 C2 C3 C12 -177.8(4) . . . . ?
N2 C2 C3 C4 -179.6(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C12 C3 C4 C6 -0.2(5) . . . . ?
C2 C3 C4 C6 -178.7(3) . . . . ?
C12 C3 C4 C5 178.5(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C6 C4 C5 C9 0.2(5) . . . . ?
C3 C4 C5 C9 -178.6(3) . . . . ?
C6 C4 C5 C1 178.4(3) . . . . ?
C3 C4 C5 C1 -0.3(4) . . . . ?
N1 C1 C5 C9 1.3(7) . . . . ?
C2 C1 C5 C9 178.2(4) . . . . ?
N1 C1 C5 C4 -176.5(3) . . . . ?
C2 C1 C5 C4 0.4(4) . . . . ?
C3 C4 C6 C10 -0.3(5) . . . . ?
C5 C4 C6 C10 -178.9(3) . . . . ?
C3 C4 C6 C7 178.0(3) . . . . ?
C5 C4 C6 C7 -0.5(5) . . . . ?
C10 C6 C7 C8 178.8(3) . . . . ?
C4 C6 C7 C8 0.7(5) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C4 C5 C9 C8 0.1(5) . . . . ?
C1 C5 C9 C8 -177.4(4) . . . . ?
C7 C8 C9 C5 0.1(5) . . . . ?
C4 C6 C10 C11 0.6(5) . . . . ?
C7 C6 C10 C11 -177.5(3) . . . . ?
C6 C10 C11 C12 -0.4(5) . . . . ?
C4 C3 C12 C11 0.5(5) . . . . ?
C2 C3 C12 C11 178.3(3) . . . . ?
C10 C11 C12 C3 -0.2(5) . . . . ?
C1 N1 C13 C14 -109.8(3) . . . . ?
Ga1 N1 C13 C14 82.9(4) . . . . ?
C1 N1 C13 C18 67.9(4) . . . . ?
Ga1 N1 C13 C18 -99.5(3) . . . . ?
C18 C13 C14 C15 -4.7(4) . . . . ?
N1 C13 C14 C15 173.0(3) . . . . ?
C18 C13 C14 C19 173.6(3) . . . . ?
N1 C13 C14 C19 -8.7(4) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C19 C14 C15 C16 -178.3(3) . . . . ?
C14 C15 C16 C17 4.0(5) . . . . ?
C14 C15 C16 C45 -177.0(3) . . . . ?
C15 C16 C17 C18 -3.3(4) . . . . ?
C45 C16 C17 C18 177.7(3) . . . . ?
C16 C17 C18 C13 -1.4(5) . . . . ?
C16 C17 C18 C32 173.7(3) . . . . ?
C14 C13 C18 C17 5.4(4) . . . . ?
N1 C13 C18 C17 -172.3(3) . . . . ?
C14 C13 C18 C32 -169.5(3) . . . . ?
N1 C13 C18 C32 12.8(4) . . . . ?
C15 C14 C19 C26 -83.2(4) . . . . ?
C13 C14 C19 C26 98.5(4) . . . . ?
C15 C14 C19 C20 47.0(4) . . . . ?
C13 C14 C19 C20 -131.3(3) . . . . ?
C26 C19 C20 C21 42.4(5) . . . . ?
C14 C19 C20 C21 -87.6(4) . . . . ?
C26 C19 C20 C25 -140.5(3) . . . . ?
C14 C19 C20 C25 89.4(4) . . . . ?
C25 C20 C21 C22 0.8(6) . . . . ?
C19 C20 C21 C22 177.9(3) . . . . ?
C20 C21 C22 C23 -1.9(6) . . . . ?
C21 C22 C23 C24 1.8(7) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C21 C20 C25 C24 0.3(5) . . . . ?
C19 C20 C25 C24 -176.9(3) . . . . ?
C23 C24 C25 C20 -0.3(6) . . . . ?
C14 C19 C26 C31 -2.1(6) . . . . ?
C20 C19 C26 C31 -131.1(4) . . . . ?
C14 C19 C26 C27 -180.0(4) . . . . ?
C20 C19 C26 C27 51.0(5) . . . . ?
C31 C26 C27 C28 -3.6(7) . . . . ?
C19 C26 C27 C28 174.5(5) . . . . ?
C26 C27 C28 C29 1.2(9) . . . . ?
C27 C28 C29 C30 1.6(9) . . . . ?
C28 C29 C30 C31 -1.7(8) . . . . ?
C27 C26 C31 C30 3.5(7) . . . . ?
C19 C26 C31 C30 -174.5(4) . . . . ?
C29 C30 C31 C26 -0.9(8) . . . . ?
C17 C18 C32 C39 -90.2(3) . . . . ?
C13 C18 C32 C39 84.8(3) . . . . ?
C17 C18 C32 C33 36.4(4) . . . . ?
C13 C18 C32 C33 -148.6(3) . . . . ?
C18 C32 C33 C34 -111.0(4) . . . . ?
C39 C32 C33 C34 14.9(5) . . . . ?
C18 C32 C33 C38 69.3(4) . . . . ?
C39 C32 C33 C38 -164.8(3) . . . . ?
C38 C33 C34 C35 -2.7(6) . . . . ?
C32 C33 C34 C35 177.6(3) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C35 C36 C37 C38 1.2(7) . . . . ?
C36 C37 C38 C33 -3.7(7) . . . . ?
C34 C33 C38 C37 4.4(6) . . . . ?
C32 C33 C38 C37 -176.0(4) . . . . ?
C18 C32 C39 C40 23.8(4) . . . . ?
C33 C32 C39 C40 -103.4(4) . . . . ?
C18 C32 C39 C44 -158.4(3) . . . . ?
C33 C32 C39 C44 74.3(4) . . . . ?
C44 C39 C40 C41 1.1(5) . . . . ?
C32 C39 C40 C41 178.9(3) . . . . ?
C39 C40 C41 C42 0.3(6) . . . . ?
C40 C41 C42 C43 -1.6(6) . . . . ?
C41 C42 C43 C44 1.4(5) . . . . ?
C40 C39 C44 C43 -1.3(5) . . . . ?
C32 C39 C44 C43 -179.2(3) . . . . ?
C42 C43 C44 C39 0.1(5) . . . . ?
C2 N2 C46 C47 -84.2(4) . . . . ?
Ga1 N2 C46 C47 84.0(4) . . . . ?
C2 N2 C46 C51 97.0(4) . . . . ?
Ga1 N2 C46 C51 -94.8(3) . . . . ?
C51 C46 C47 C48 3.9(5) . . . . ?
N2 C46 C47 C48 -175.0(3) . . . . ?
C51 C46 C47 C52 -172.7(3) . . . . ?
N2 C46 C47 C52 8.4(5) . . . . ?
C46 C47 C48 C49 -1.0(5) . . . . ?
C52 C47 C48 C49 175.7(3) . . . . ?
C47 C48 C49 C50 -1.8(6) . . . . ?
C47 C48 C49 C65 177.9(4) . . . . ?
C48 C49 C50 C51 1.8(6) . . . . ?
C65 C49 C50 C51 -177.9(4) . . . . ?
C49 C50 C51 C46 1.1(6) . . . . ?
C49 C50 C51 C66 -178.6(3) . . . . ?
C47 C46 C51 C50 -3.9(5) . . . . ?
N2 C46 C51 C50 174.9(3) . . . . ?
C47 C46 C51 C66 175.7(3) . . . . ?
N2 C46 C51 C66 -5.5(5) . . . . ?
C46 C47 C52 C59 94.7(4) . . . . ?
C48 C47 C52 C59 -81.8(4) . . . . ?
C46 C47 C52 C53 -136.6(3) . . . . ?
C48 C47 C52 C53 46.8(4) . . . . ?
C47 C52 C53 C54 44.8(4) . . . . ?
C59 C52 C53 C54 173.0(3) . . . . ?
C47 C52 C53 C58 -139.5(3) . . . . ?
C59 C52 C53 C58 -11.3(5) . . . . ?
C58 C53 C54 C55 -0.8(5) . . . . ?
C52 C53 C54 C55 175.0(3) . . . . ?
C53 C54 C55 C56 1.8(5) . . . . ?
C54 C55 C56 C57 -0.7(5) . . . . ?
C55 C56 C57 C58 -1.4(5) . . . . ?
C56 C57 C58 C53 2.5(5) . . . . ?
C54 C53 C58 C57 -1.3(5) . . . . ?
C52 C53 C58 C57 -177.1(3) . . . . ?
C47 C52 C59 C60 -126.3(3) . . . . ?
C53 C52 C59 C60 105.2(4) . . . . ?
C47 C52 C59 C64 52.8(4) . . . . ?
C53 C52 C59 C64 -75.7(4) . . . . ?
C64 C59 C60 C61 0.8(5) . . . . ?
C52 C59 C60 C61 179.9(3) . . . . ?
C59 C60 C61 C62 -0.1(6) . . . . ?
C60 C61 C62 C63 -0.8(6) . . . . ?
C61 C62 C63 C64 1.0(7) . . . . ?
C62 C63 C64 C59 -0.3(7) . . . . ?
C60 C59 C64 C63 -0.7(6) . . . . ?
C52 C59 C64 C63 -179.8(3) . . . . ?
C50 C51 C66 C67 92.8(9) . . . . ?
C46 C51 C66 C67 -86.8(9) . . . . ?
C50 C51 C66 C73 -48.9(4) . . . . ?
C46 C51 C66 C73 131.4(3) . . . . ?
C50 C51 C66 C67' 79.8(4) . . . . ?
C46 C51 C66 C67' -99.8(4) . . . . ?
C51 C66 C67 C68 -52.3(11) . . . . ?
C73 C66 C67 C68 90.5(8) . . . . ?
C51 C66 C67 C72 113.8(9) . . . . ?
C73 C66 C67 C72 -103.4(9) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 C69 167.1(11) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C66 C67 C72 C71 -165.1(13) . . . . ?
C51 C66 C67' C68' -62.2(4) . . . . ?
C73 C66 C67' C68' 66.3(4) . . . . ?
C51 C66 C67' C72' 118.2(3) . . . . ?
C73 C66 C67' C72' -113.2(3) . . . . ?
C72' C67' C68' C69' 0.0 . . . . ?
C66 C67' C68' C69' -179.5(4) . . . . ?
C67' C68' C69' C70' 0.0 . . . . ?
C68' C69' C70' C71' 0.0 . . . . ?
C69' C70' C71' C72' 0.0 . . . . ?
C70' C71' C72' C67' 0.0 . . . . ?
C68' C67' C72' C71' 0.0 . . . . ?
C66 C67' C72' C71' 179.5(4) . . . . ?
C51 C66 C73 C74 151.1(4) . . . . ?
C67 C66 C73 C74 3.5(8) . . . . ?
C67' C66 C73 C74 24.9(5) . . . . ?
C51 C66 C73 C78 -33.0(5) . . . . ?
C67 C66 C73 C78 179.4(7) . . . . ?
C67' C66 C73 C78 -159.2(4) . . . . ?
C78 C73 C74 C75 -1.9(7) . . . . ?
C66 C73 C74 C75 174.2(4) . . . . ?
C73 C74 C75 C76 2.1(8) . . . . ?
C74 C75 C76 C77 -0.5(8) . . . . ?
C75 C76 C77 C78 -1.2(8) . . . . ?
C74 C73 C78 C77 0.1(6) . . . . ?
C66 C73 C78 C77 -176.0(4) . . . . ?
C76 C77 C78 C73 1.4(7) . . . . ?
C84 N3 C80 C81 0.9(18) . . . . ?
Ga1 N3 C80 C81 -174.2(6) . . . . ?
N3 C80 C81 C82 1.0(12) . . . . ?
C80 C81 C82 C83 -1.7(9) . . . . ?
C81 C82 C83 C84 0.7(9) . . . . ?
C80 N3 C84 C83 -2.0(19) . . . . ?
Ga1 N3 C84 C83 172.7(7) . . . . ?
C82 C83 C84 N3 1.2(13) . . . . ?
C7S C2S C3S C4S 0.0 . . . . ?
C1S C2S C3S C4S -178.2(8) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C7S 0.0 . . . . ?
C5S C6S C7S C2S 0.0 . . . . ?
C3S C2S C7S C6S 0.0 . . . . ?
C1S C2S C7S C6S 177.8(11) . . . . ?
C7S' C2S' C3S' C4S' 0.0 . . . . ?
C1S' C2S' C3S' C4S' -174.4(10) . . . . ?
C2S' C3S' C4S' C5S' 0.0 . . . . ?
C3S' C4S' C5S' C6S' 0.0 . . . . ?
C4S' C5S' C6S' C7S' 0.0 . . . . ?
C5S' C6S' C7S' C2S' 0.0 . . . . ?
C3S' C2S' C7S' C6S' 0.0 . . . . ?
C1S' C2S' C7S' C6S' 173.7(12) . . . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.076

