# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_mo_211029_yjn_1021_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2168820'
loop_
_audit_author_name
_audit_author_address
'Di Wu'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2021-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H78 F6 Ga2 N6 O6 S2, 2(C6 H6)'
_chemical_formula_sum            'C70 H90 F6 Ga2 N6 O6 S2'
_chemical_formula_weight         1429.03
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.4469(7)
_cell_length_b                   17.9353(6)
_cell_length_c                   18.5471(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.1940(10)
_cell_angle_gamma                90
_cell_volume                     6884.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9012
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1093 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.9379.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48398
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6548
_reflns_number_total             7583
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+5.3524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31140(2) 0.72114(2) 0.53674(2) 0.01588(6) Uani 1 1 d . . . . .
S1 S 0.29582(2) 0.55168(2) 0.56958(2) 0.02307(10) Uani 1 1 d . . . . .
F1 F 0.42327(5) 0.54593(7) 0.61011(7) 0.0391(3) Uani 1 1 d . . . . .
F2 F 0.37819(6) 0.46255(7) 0.53002(7) 0.0389(3) Uani 1 1 d . . . . .
F3 F 0.37521(6) 0.45231(7) 0.64474(7) 0.0437(3) Uani 1 1 d . . . . .
O1 O 0.30418(6) 0.60922(7) 0.51615(7) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.24948(6) 0.49621(7) 0.53665(8) 0.0345(3) Uani 1 1 d . . . . .
O3 O 0.29281(6) 0.58293(8) 0.63955(7) 0.0323(3) Uani 1 1 d . . . . .
N1 N 0.26786(6) 0.75418(8) 0.43706(7) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.34512(6) 0.78447(8) 0.36672(7) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.24720(6) 0.75779(8) 0.30174(7) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.39933(8) 0.73546(10) 0.59610(10) 0.0242(4) Uani 1 1 d . . . . .
H1A H 0.429346 0.721365 0.566678 0.036 Uiso 1 1 calc GR . . . .
H1B H 0.407229 0.704282 0.640987 0.036 Uiso 1 1 calc GR . . . .
H1C H 0.405927 0.787971 0.610703 0.036 Uiso 1 1 calc GR . . . .
C2 C 0.28497(7) 0.76383(9) 0.37438(9) 0.0157(3) Uani 1 1 d . . . . .
C3 C 0.34276(8) 0.79242(10) 0.29110(9) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.377696 0.806550 0.271403 0.027 Uiso 1 1 calc R . . . .
C4 C 0.28317(8) 0.77675(10) 0.25173(9) 0.0231(4) Uani 1 1 d . . . . .
H4 H 0.267691 0.778183 0.198843 0.028 Uiso 1 1 calc R . . . .
C5 C 0.40771(7) 0.78491(9) 0.42031(9) 0.0184(3) Uani 1 1 d . . . . .
C6 C 0.44744(8) 0.72256(9) 0.42159(9) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.51173(8) 0.72800(10) 0.46369(10) 0.0251(4) Uani 1 1 d . . . . .
H7 H 0.540088 0.686981 0.465317 0.030 Uiso 1 1 calc R . . . .
C8 C 0.53455(8) 0.79212(11) 0.50292(10) 0.0267(4) Uani 1 1 d . . . . .
H8 H 0.578545 0.795155 0.530545 0.032 Uiso 1 1 calc R . . . .
C9 C 0.49379(8) 0.85194(10) 0.50226(10) 0.0236(4) Uani 1 1 d . . . . .
H9 H 0.509942 0.895048 0.530836 0.028 Uiso 1 1 calc R . . . .
C10 C 0.42939(8) 0.85032(9) 0.46048(9) 0.0202(3) Uani 1 1 d . . . . .
C11 C 0.42372(9) 0.65022(10) 0.38061(10) 0.0262(4) Uani 1 1 d . . . . .
H11 H 0.375952 0.654627 0.359235 0.031 Uiso 1 1 calc R . . . .
C12 C 0.45409(10) 0.63658(12) 0.31585(11) 0.0356(4) Uani 1 1 d . . . . .
H12A H 0.442967 0.677777 0.280062 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.437608 0.589699 0.290888 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.501151 0.633517 0.335077 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.43603(12) 0.58397(12) 0.43381(13) 0.0410(5) Uani 1 1 d . . . . .
H13A H 0.482639 0.575178 0.451716 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.414997 0.539544 0.407554 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.418374 0.594548 0.476413 0.061 Uiso 1 1 calc GR . . . .
C14 C 0.38513(8) 0.91697(10) 0.45692(10) 0.0241(4) Uani 1 1 d . . . . .
H14 H 0.340274 0.897626 0.450482 0.029 Uiso 1 1 calc R . . . .
C15 C 0.40280(10) 0.96314(11) 0.52864(11) 0.0333(4) Uani 1 1 d . . . . .
H15A H 0.404772 0.930588 0.571621 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.369970 1.001712 0.526340 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.444980 0.986726 0.533959 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.38460(11) 0.96659(11) 0.38976(12) 0.0364(5) Uani 1 1 d . . . . .
H16A H 0.428406 0.984900 0.393620 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.355610 1.008994 0.388967 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.369441 0.937691 0.343636 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.18420(8) 0.72301(9) 0.27397(9) 0.0194(3) Uani 1 1 d . . . . .
C18 C 0.13371(8) 0.76571(10) 0.22933(9) 0.0220(3) Uani 1 1 d . . . . .
C19 C 0.07490(8) 0.72910(11) 0.19936(10) 0.0279(4) Uani 1 1 d . . . . .
H19 H 0.039355 0.756493 0.169924 0.034 Uiso 1 1 calc R . . . .
C20 C 0.06753(9) 0.65456(11) 0.21160(10) 0.0304(4) Uani 1 1 d . . . . .
H20 H 0.026798 0.631379 0.191844 0.036 Uiso 1 1 calc R . . . .
C21 C 0.11903(9) 0.61296(11) 0.25252(10) 0.0283(4) Uani 1 1 d . . . . .
H21 H 0.113420 0.561180 0.259618 0.034 Uiso 1 1 calc R . . . .
C22 C 0.17908(8) 0.64572(10) 0.28353(9) 0.0217(3) Uani 1 1 d . . . . .
C23 C 0.14047(8) 0.84656(10) 0.20812(10) 0.0262(4) Uani 1 1 d . . . . .
H23 H 0.181762 0.866613 0.240840 0.031 Uiso 1 1 calc R . . . .
C24 C 0.14359(10) 0.85184(12) 0.12631(10) 0.0363(5) Uani 1 1 d . . . . .
H24A H 0.177734 0.818887 0.118634 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.153044 0.903349 0.115031 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.101995 0.836657 0.093182 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.08478(10) 0.89512(12) 0.21842(12) 0.0371(5) Uani 1 1 d . . . . .
H25A H 0.044764 0.880693 0.181742 0.056 Uiso 1 1 calc GR . . . .
H25B H 0.094238 0.947624 0.211157 0.056 Uiso 1 1 calc GR . . . .
H25C H 0.079679 0.888139 0.268973 0.056 Uiso 1 1 calc GR . . . .
C26 C 0.23742(8) 0.59675(10) 0.31762(10) 0.0251(4) Uani 1 1 d . . . . .
H26 H 0.267363 0.625669 0.358450 0.030 Uiso 1 1 calc R . . . .
C27 C 0.27312(10) 0.57920(12) 0.25796(12) 0.0360(5) Uani 1 1 d . . . . .
H27A H 0.244118 0.552342 0.216463 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.310989 0.548230 0.279864 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.287048 0.625834 0.239446 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.22081(11) 0.52403(12) 0.35083(12) 0.0386(5) Uani 1 1 d . . . . .
H28A H 0.194749 0.534788 0.385802 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.260727 0.498728 0.377369 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.196261 0.491814 0.310661 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.37261(9) 0.50054(11) 0.58932(11) 0.0293(4) Uani 1 1 d . . . . .
C29 C 0.51783(12) 0.95676(12) 0.28666(12) 0.0439(5) Uani 1 1 d . . . . .
H29 H 0.529741 1.002693 0.312033 0.053 Uiso 1 1 calc R . . . .
C30 C 0.53633(10) 0.89058(12) 0.32342(12) 0.0366(5) Uani 1 1 d . . . . .
H30 H 0.561599 0.890822 0.373836 0.044 Uiso 1 1 calc R . . . .
C31 C 0.51812(9) 0.82362(11) 0.28693(12) 0.0333(4) Uani 1 1 d . . . . .
H31 H 0.530398 0.777800 0.312399 0.040 Uiso 1 1 calc R . . . .
C32 C 0.30402(14) 0.75809(19) 0.05711(18) 0.0650(8) Uani 1 1 d . . . . .
H32 H 0.341875 0.763717 0.097025 0.078 Uiso 1 1 calc R . . . .
C33 C 0.27151(16) 0.69196(16) 0.04760(18) 0.0648(8) Uani 1 1 d . . . . .
H33 H 0.286524 0.651658 0.080856 0.078 Uiso 1 1 calc R . . . .
C34 C 0.21739(16) 0.68403(16) -0.0099(2) 0.0667(8) Uani 1 1 d . . . . .
H34 H 0.194615 0.638047 -0.016888 0.080 Uiso 1 1 calc R . . . .


_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 Ga1 2.8255(3) 7_566 ?
Ga1 O1 2.0416(12) . ?
Ga1 N1 1.9328(13) . ?
Ga1 N1 1.9377(13) 7_566 ?
Ga1 C1 1.9355(16) . ?
S1 O1 1.4739(13) . ?
S1 O2 1.4255(14) . ?
S1 O3 1.4305(14) . ?
S1 C35 1.8361(19) . ?
F1 C35 1.331(2) . ?
F2 C35 1.326(2) . ?
F3 C35 1.333(2) . ?
N1 C2 1.319(2) . ?
N2 C2 1.385(2) . ?
N2 C3 1.397(2) . ?
N2 C5 1.446(2) . ?
N3 C2 1.382(2) . ?
N3 C4 1.395(2) . ?
N3 C17 1.454(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.325(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(2) . ?
C5 C10 1.402(2) . ?
C6 C7 1.398(2) . ?
C6 C11 1.522(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(2) . ?
C10 C14 1.517(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.529(3) . ?
C11 C13 1.523(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.528(3) . ?
C14 C16 1.528(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.405(2) . ?
C17 C22 1.405(2) . ?
C18 C19 1.401(2) . ?
C18 C23 1.519(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(2) . ?
C22 C26 1.524(2) . ?
C23 H23 1.0000 . ?
C23 C24 1.539(3) . ?
C23 C25 1.530(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.534(3) . ?
C26 C28 1.524(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C29 1.374(5) 2_655 ?
C29 H29 0.9500 . ?
C29 C30 1.374(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 C31 1.387(4) 2_655 ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.364(4) . ?
C32 C34 1.359(4) 7_565 ?
C33 H33 0.9500 . ?
C33 C34 1.362(4) . ?
C34 H34 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
O1 Ga1 Ga1 104.76(4) . 7_566 ?
N1 Ga1 Ga1 43.05(4) 7_566 7_566 ?
N1 Ga1 Ga1 43.18(4) . 7_566 ?
N1 Ga1 O1 97.39(5) . . ?
N1 Ga1 O1 104.06(5) 7_566 . ?
N1 Ga1 N1 86.23(6) . 7_566 ?
N1 Ga1 C1 131.13(7) . . ?
C1 Ga1 Ga1 150.67(6) . 7_566 ?
C1 Ga1 O1 104.57(7) . . ?
C1 Ga1 N1 127.95(7) . 7_566 ?
O1 S1 C35 102.89(8) . . ?
O2 S1 O1 113.23(8) . . ?
O2 S1 O3 118.03(9) . . ?
O2 S1 C35 103.00(9) . . ?
O3 S1 O1 112.21(8) . . ?
O3 S1 C35 105.44(8) . . ?
S1 O1 Ga1 125.40(8) . . ?
Ga1 N1 Ga1 93.77(6) . 7_566 ?
C2 N1 Ga1 134.99(11) . . ?
C2 N1 Ga1 131.00(11) . 7_566 ?
C2 N2 C3 109.91(13) . . ?
C2 N2 C5 130.77(13) . . ?
C3 N2 C5 118.17(13) . . ?
C2 N3 C4 110.11(13) . . ?
C2 N3 C17 129.16(14) . . ?
C4 N3 C17 119.57(13) . . ?
Ga1 C1 H1A 109.5 . . ?
Ga1 C1 H1B 109.5 . . ?
Ga1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 127.40(14) . . ?
N1 C2 N3 128.41(14) . . ?
N3 C2 N2 104.17(13) . . ?
N2 C3 H3 126.1 . . ?
C4 C3 N2 107.90(14) . . ?
C4 C3 H3 126.1 . . ?
N3 C4 H4 126.1 . . ?
C3 C4 N3 107.87(14) . . ?
C3 C4 H4 126.1 . . ?
C6 C5 N2 117.25(14) . . ?
C10 C5 N2 119.25(14) . . ?
C10 C5 C6 122.88(15) . . ?
C5 C6 C11 123.31(15) . . ?
C7 C6 C5 117.35(15) . . ?
C7 C6 C11 119.34(15) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.93(16) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.41(16) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.36(16) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C14 121.31(14) . . ?
C9 C10 C5 117.03(15) . . ?
C9 C10 C14 121.64(15) . . ?
C6 C11 H11 107.7 . . ?
C6 C11 C12 111.92(15) . . ?
C6 C11 C13 111.29(16) . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C13 C11 C12 110.31(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.7 . . ?
C10 C14 C15 112.31(14) . . ?
C10 C14 C16 111.42(15) . . ?
C15 C14 H14 107.7 . . ?
C15 C14 C16 109.94(16) . . ?
C16 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 118.41(15) . . ?
C18 C17 C22 122.56(15) . . ?
C22 C17 N3 118.33(14) . . ?
C17 C18 C23 124.16(15) . . ?
C19 C18 C17 116.93(16) . . ?
C19 C18 C23 118.80(15) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.45(17) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.42(16) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.14(18) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C26 122.55(15) . . ?
C21 C22 C17 117.24(16) . . ?
C21 C22 C26 119.81(16) . . ?
C18 C23 H23 108.4 . . ?
C18 C23 C24 110.22(15) . . ?
C18 C23 C25 112.35(16) . . ?
C24 C23 H23 108.4 . . ?
C25 C23 H23 108.4 . . ?
C25 C23 C24 108.97(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.0 . . ?
C22 C26 C27 109.25(15) . . ?
C22 C26 C28 114.05(15) . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C28 C26 C27 109.25(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1 C35 S1 111.94(13) . . ?
F1 C35 F3 107.90(15) . . ?
F2 C35 S1 111.26(13) . . ?
F2 C35 F1 108.08(15) . . ?
F2 C35 F3 108.15(16) . . ?
F3 C35 S1 109.38(13) . . ?
C29 C29 H29 119.9 2_655 . ?
C29 C29 C30 120.28(13) 2_655 . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C31 119.76(12) . 2_655 ?
C30 C31 H31 120.1 . . ?
C31 C31 H31 120.1 2_655 . ?
C33 C32 H32 119.8 . . ?
C34 C32 H32 119.8 7_565 . ?
C34 C32 C33 120.4(3) 7_565 . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C34 C33 120.0(3) 7_565 . ?
C32 C34 H34 120.0 7_565 . ?
C33 C34 H34 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
Ga1 N1 C2 N2 -31.5(3) . . . . ?
Ga1 N1 C2 N2 141.35(14) 7_566 . . . ?
Ga1 N1 C2 N3 -36.7(2) 7_566 . . . ?
Ga1 N1 C2 N3 150.36(14) . . . . ?
O1 S1 C35 F1 52.49(15) . . . . ?
O1 S1 C35 F2 -68.56(15) . . . . ?
O1 S1 C35 F3 172.02(13) . . . . ?
O2 S1 O1 Ga1 137.01(9) . . . . ?
O2 S1 C35 F1 170.41(13) . . . . ?
O2 S1 C35 F2 49.36(15) . . . . ?
O2 S1 C35 F3 -70.06(15) . . . . ?
O3 S1 O1 Ga1 0.32(12) . . . . ?
O3 S1 C35 F1 -65.25(15) . . . . ?
O3 S1 C35 F2 173.70(13) . . . . ?
O3 S1 C35 F3 54.28(15) . . . . ?
N2 C3 C4 N3 -0.7(2) . . . . ?
N2 C5 C6 C7 169.20(14) . . . . ?
N2 C5 C6 C11 -11.6(2) . . . . ?
N2 C5 C10 C9 -169.88(14) . . . . ?
N2 C5 C10 C14 8.6(2) . . . . ?
N3 C17 C18 C19 175.81(15) . . . . ?
N3 C17 C18 C23 -0.2(2) . . . . ?
N3 C17 C22 C21 -176.28(15) . . . . ?
N3 C17 C22 C26 -3.6(2) . . . . ?
C2 N2 C3 C4 -0.5(2) . . . . ?
C2 N2 C5 C6 95.5(2) . . . . ?
C2 N2 C5 C10 -93.3(2) . . . . ?
C2 N3 C4 C3 1.7(2) . . . . ?
C2 N3 C17 C18 125.43(18) . . . . ?
C2 N3 C17 C22 -63.9(2) . . . . ?
C3 N2 C2 N1 -176.97(16) . . . . ?
C3 N2 C2 N3 1.49(18) . . . . ?
C3 N2 C5 C6 -70.9(2) . . . . ?
C3 N2 C5 C10 100.26(18) . . . . ?
C4 N3 C2 N1 176.50(16) . . . . ?
C4 N3 C2 N2 -1.93(18) . . . . ?
C4 N3 C17 C18 -68.2(2) . . . . ?
C4 N3 C17 C22 102.48(19) . . . . ?
C5 N2 C2 N1 15.7(3) . . . . ?
C5 N2 C2 N3 -165.81(15) . . . . ?
C5 N2 C3 C4 168.61(15) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C5 C6 C11 C12 112.08(19) . . . . ?
C5 C6 C11 C13 -123.99(18) . . . . ?
C5 C10 C14 C15 150.93(16) . . . . ?
C5 C10 C14 C16 -85.2(2) . . . . ?
C6 C5 C10 C9 0.8(2) . . . . ?
C6 C5 C10 C14 179.26(15) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C7 C6 C11 C12 -68.7(2) . . . . ?
C7 C6 C11 C13 55.2(2) . . . . ?
C7 C8 C9 C10 -2.0(3) . . . . ?
C8 C9 C10 C5 1.0(2) . . . . ?
C8 C9 C10 C14 -177.41(16) . . . . ?
C9 C10 C14 C15 -30.7(2) . . . . ?
C9 C10 C14 C16 93.16(19) . . . . ?
C10 C5 C6 C7 -1.7(2) . . . . ?
C10 C5 C6 C11 177.56(16) . . . . ?
C11 C6 C7 C8 -178.55(16) . . . . ?
C17 N3 C2 N1 -16.1(3) . . . . ?
C17 N3 C2 N2 165.48(15) . . . . ?
C17 N3 C4 C3 -167.08(15) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
C17 C18 C23 C24 104.50(19) . . . . ?
C17 C18 C23 C25 -133.76(18) . . . . ?
C17 C22 C26 C27 -80.1(2) . . . . ?
C17 C22 C26 C28 157.31(17) . . . . ?
C18 C17 C22 C21 -6.0(2) . . . . ?
C18 C17 C22 C26 166.63(16) . . . . ?
C18 C19 C20 C21 -1.8(3) . . . . ?
C19 C18 C23 C24 -71.5(2) . . . . ?
C19 C18 C23 C25 50.3(2) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C20 C21 C22 C17 2.5(3) . . . . ?
C20 C21 C22 C26 -170.40(17) . . . . ?
C21 C22 C26 C27 92.3(2) . . . . ?
C21 C22 C26 C28 -30.2(2) . . . . ?
C22 C17 C18 C19 5.6(3) . . . . ?
C22 C17 C18 C23 -170.45(16) . . . . ?
C23 C18 C19 C20 174.70(17) . . . . ?
C35 S1 O1 Ga1 -112.54(10) . . . . ?
C29 C29 C30 C31 -1.1(4) 2_655 . . . ?
C29 C30 C31 C31 0.8(4) . . . 2_655 ?
C32 C33 C34 C32 -0.2(5) . . . 7_565 ?
C34 C32 C33 C34 0.2(5) 7_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_201111_yjn_1109_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2168821'
loop_
_audit_author_name
_audit_author_address
'Di Wu'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2020-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Cl2 Ge2 N6'
_chemical_formula_sum            'C54 H72 Cl2 Ge2 N6'
_chemical_formula_weight         1021.25
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.797(2)
_cell_length_b                   13.824(2)
_cell_length_c                   15.574(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.570(5)
_cell_angle_gamma                90
_cell_volume                     2678.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1046 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.8074.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23120
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.199
_diffrn_reflns_theta_min         2.691
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3217
_reflns_number_total             5886
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0976P)²+3.4875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ge1-Cl1 \\sim Ge1A-Cl1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Ge1 \\sim Cl1 \\sim Ge1A \\sim Cl1A: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(Ge1A)=Sof(Cl1A)=1-FVAR(1)
 Sof(Ge1)=Sof(Cl1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
5.b Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.5325(3) 0.4361(2) 0.5567(3) 0.0400(9) Uani 1 1 d . . . . .
N2 N 0.5393(3) 0.3632(3) 0.6979(3) 0.0559(11) Uani 1 1 d . . . . .
N3 N 0.6713(3) 0.3288(3) 0.6359(3) 0.0479(10) Uani 1 1 d . . . . .
C1 C 0.5766(4) 0.3812(3) 0.6236(3) 0.0439(11) Uani 1 1 d . . . . .
C2 C 0.6109(5) 0.3031(5) 0.7550(4) 0.0721(18) Uani 1 1 d . . . . .
H2 H 0.603672 0.281235 0.811173 0.087 Uiso 1 1 calc R . . . .
C3 C 0.6914(5) 0.2816(4) 0.7175(4) 0.0638(16) Uani 1 1 d . . . . .
H3 H 0.751368 0.241513 0.741658 0.077 Uiso 1 1 calc R . . . .
C4 C 0.4321(5) 0.3887(5) 0.7068(4) 0.0686(17) Uani 1 1 d . . . . .
C5 C 0.3474(5) 0.3307(5) 0.6619(5) 0.079(2) Uani 1 1 d . . . . .
C6 C 0.2441(6) 0.3575(7) 0.6725(7) 0.108(3) Uani 1 1 d . . . . .
H6 H 0.182533 0.322167 0.642688 0.130 Uiso 1 1 calc R . . . .
C7 C 0.2329(9) 0.4334(10) 0.7251(8) 0.134(4) Uani 1 1 d . . . . .
H7 H 0.163126 0.451785 0.730349 0.161 Uiso 1 1 calc R . . . .
C8 C 0.3182(8) 0.4825(9) 0.7695(7) 0.137(4) Uani 1 1 d . . . . .
H8 H 0.306980 0.532801 0.807943 0.164 Uiso 1 1 calc R . . . .
C9 C 0.4225(7) 0.4641(7) 0.7625(5) 0.097(3) Uani 1 1 d . . . . .
C10 C 0.3633(6) 0.2442(5) 0.6083(7) 0.100(3) Uani 1 1 d . . . . .
H10 H 0.426648 0.258100 0.582937 0.119 Uiso 1 1 calc R . . . .
C11 C 0.3910(9) 0.1550(6) 0.6668(10) 0.190(7) Uani 1 1 d . . . . .
H11A H 0.460271 0.164857 0.708883 0.284 Uiso 1 1 calc GR . . . .
H11B H 0.395697 0.098388 0.629969 0.284 Uiso 1 1 calc GR . . . .
H11C H 0.334968 0.144277 0.699173 0.284 Uiso 1 1 calc GR . . . .
C12 C 0.2691(8) 0.2206(6) 0.5314(8) 0.135(4) Uani 1 1 d . . . . .
H12A H 0.206047 0.204214 0.553987 0.202 Uiso 1 1 calc GR . . . .
H12B H 0.287922 0.165457 0.498367 0.202 Uiso 1 1 calc GR . . . .
H12C H 0.252803 0.276823 0.492218 0.202 Uiso 1 1 calc GR . . . .
C13 C 0.5157(8) 0.5204(8) 0.8153(6) 0.124(3) Uani 1 1 d . . . . .
H13 H 0.577077 0.513500 0.786150 0.149 Uiso 1 1 calc R . . . .
C14 C 0.4938(10) 0.6269(9) 0.8231(9) 0.191(7) Uani 1 1 d . . . . .
H14A H 0.558233 0.658564 0.858402 0.286 Uiso 1 1 calc R . . . .
H14B H 0.474854 0.655904 0.764111 0.286 Uiso 1 1 calc R . . . .
H14C H 0.434113 0.635383 0.852005 0.286 Uiso 1 1 calc R . . . .
C15 C 0.5491(12) 0.4705(13) 0.9100(8) 0.211(8) Uani 1 1 d . . . . .
H15A H 0.610213 0.505230 0.946872 0.317 Uiso 1 1 calc R . . . .
H15B H 0.488251 0.472400 0.938198 0.317 Uiso 1 1 calc R . . . .
H15C H 0.569517 0.403047 0.903309 0.317 Uiso 1 1 calc R . . . .
C16 C 0.7362(4) 0.3163(3) 0.5732(4) 0.0487(12) Uani 1 1 d . . . . .
C17 C 0.8193(4) 0.3817(3) 0.5739(4) 0.0539(13) Uani 1 1 d . . . . .
C18 C 0.8832(5) 0.3662(4) 0.5161(5) 0.0760(19) Uani 1 1 d . . . . .
H18 H 0.941314 0.409022 0.516323 0.091 Uiso 1 1 calc R . . . .
C19 C 0.8654(7) 0.2903(5) 0.4578(5) 0.090(2) Uani 1 1 d . . . . .
H19 H 0.910237 0.281693 0.417645 0.108 Uiso 1 1 calc R . . . .
C20 C 0.7833(7) 0.2270(5) 0.4575(5) 0.088(2) Uani 1 1 d . . . . .
H20 H 0.771480 0.174667 0.416860 0.106 Uiso 1 1 calc R . . . .
C21 C 0.7166(5) 0.2380(4) 0.5158(5) 0.0709(17) Uani 1 1 d . . . . .
C22 C 0.8378(5) 0.4664(4) 0.6370(5) 0.0715(18) Uani 1 1 d . . . . .
H22 H 0.766964 0.484992 0.648807 0.086 Uiso 1 1 calc R . . . .
C23 C 0.9119(8) 0.4361(7) 0.7243(6) 0.126(4) Uani 1 1 d . . . . .
H23A H 0.881902 0.379320 0.747540 0.189 Uiso 1 1 calc GR . . . .
H23B H 0.918577 0.489431 0.766786 0.189 Uiso 1 1 calc GR . . . .
H23C H 0.983030 0.420217 0.714914 0.189 Uiso 1 1 calc GR . . . .
C24 C 0.8836(8) 0.5550(5) 0.6000(6) 0.113(3) Uani 1 1 d . . . . .
H24A H 0.958167 0.542164 0.597470 0.170 Uiso 1 1 calc GR . . . .
H24B H 0.881519 0.610807 0.638358 0.170 Uiso 1 1 calc GR . . . .
H24C H 0.840599 0.568843 0.540453 0.170 Uiso 1 1 calc GR . . . .
C25 C 0.6274(7) 0.1662(5) 0.5169(7) 0.109(3) Uani 1 1 d . . . . .
H25 H 0.574406 0.198653 0.545433 0.131 Uiso 1 1 calc R . . . .
C26 C 0.6714(11) 0.0770(7) 0.5731(8) 0.168(5) Uani 1 1 d . . . . .
H26A H 0.717447 0.039574 0.543167 0.251 Uiso 1 1 calc GR . . . .
H26B H 0.611386 0.036617 0.580820 0.251 Uiso 1 1 calc GR . . . .
H26C H 0.713480 0.098113 0.630995 0.251 Uiso 1 1 calc GR . . . .
C27 C 0.5672(8) 0.1353(6) 0.4238(7) 0.146(4) Uani 1 1 d . . . . .
H27A H 0.542253 0.192901 0.388168 0.219 Uiso 1 1 calc GR . . . .
H27B H 0.505313 0.095218 0.427634 0.219 Uiso 1 1 calc GR . . . .
H27C H 0.615619 0.098064 0.396080 0.219 Uiso 1 1 calc GR . . . .
Ge1 Ge 0.44115(7) 0.55002(5) 0.56161(5) 0.0535(3) Uani 0.838(2) 1 d D U P A 1
Cl1 Cl 0.6024(2) 0.64401(14) 0.62892(15) 0.0922(8) Uani 0.838(2) 1 d D U P A 1
Ge1A Ge 0.3872(3) 0.4936(4) 0.5182(3) 0.072(2) Uani 0.162(2) 1 d D U P A 2
Cl1A Cl 0.4875(17) 0.6205(12) 0.6237(12) 0.152(5) Uani 0.162(2) 1 d D 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
N1 C1 1.306(6) . ?
N1 Ge1 1.973(4) . ?
N1 Ge1 1.959(4) 3_666 ?
N1 Ge1A 1.981(5) 3_666 ?
N1 Ge1A 1.980(5) . ?
N2 C1 1.374(6) . ?
N2 C2 1.392(7) . ?
N2 C4 1.455(7) . ?
N3 C1 1.386(6) . ?
N3 C3 1.398(6) . ?
N3 C16 1.433(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.332(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(9) . ?
C4 C9 1.381(10) . ?
C5 C6 1.419(10) . ?
C5 C10 1.499(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.332(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(11) . ?
C9 C13 1.498(12) . ?
C10 H10 1.0000 . ?
C10 C11 1.525(11) . ?
C10 C12 1.523(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.509(14) . ?
C13 C15 1.594(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(7) . ?
C16 C21 1.388(8) . ?
C17 C18 1.369(8) . ?
C17 C22 1.511(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(10) . ?
C21 C25 1.516(9) . ?
C22 H22 1.0000 . ?
C22 C23 1.523(11) . ?
C22 C24 1.528(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.540(13) . ?
C25 C27 1.535(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Ge1 Cl1 2.455(2) . ?
Ge1A Cl1A 2.537(14) . ?

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
C1 N1 Ge1 132.1(3) . 3_666 ?
C1 N1 Ge1 125.6(3) . . ?
C1 N1 Ge1A 124.6(3) . 3_666 ?
C1 N1 Ge1A 132.4(4) . . ?
Ge1 N1 Ge1 101.11(16) 3_666 . ?
Ge1 N1 Ge1A 91.42(19) . 3_666 ?
Ge1 N1 Ge1A 33.96(18) 3_666 3_666 ?
Ge1A N1 Ge1A 101.8(2) . 3_666 ?
C1 N2 C2 109.9(5) . . ?
C1 N2 C4 124.0(4) . . ?
C2 N2 C4 125.3(5) . . ?
C1 N3 C3 109.7(4) . . ?
C1 N3 C16 126.7(4) . . ?
C3 N3 C16 123.4(4) . . ?
N1 C1 N2 127.4(5) . . ?
N1 C1 N3 127.9(5) . . ?
N2 C1 N3 104.7(4) . . ?
N2 C2 H2 125.9 . . ?
C3 C2 N2 108.3(5) . . ?
C3 C2 H2 125.9 . . ?
N3 C3 H3 126.3 . . ?
C2 C3 N3 107.4(5) . . ?
C2 C3 H3 126.3 . . ?
C5 C4 N2 116.8(6) . . ?
C9 C4 N2 117.9(6) . . ?
C9 C4 C5 125.2(6) . . ?
C4 C5 C6 115.2(8) . . ?
C4 C5 C10 123.1(6) . . ?
C6 C5 C10 121.6(8) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(9) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(9) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 118.2 . . ?
C7 C8 C9 123.5(11) . . ?
C9 C8 H8 118.2 . . ?
C4 C9 C8 114.6(9) . . ?
C4 C9 C13 124.1(7) . . ?
C8 C9 C13 121.3(9) . . ?
C5 C10 H10 107.2 . . ?
C5 C10 C11 110.8(9) . . ?
C5 C10 C12 115.1(7) . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C12 C10 C11 109.1(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.1 . . ?
C9 C13 C14 114.3(9) . . ?
C9 C13 C15 106.8(10) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C15 111.3(10) . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 118.6(5) . . ?
C21 C16 N3 119.1(5) . . ?
C21 C16 C17 122.2(5) . . ?
C16 C17 C22 120.8(5) . . ?
C18 C17 C16 117.8(5) . . ?
C18 C17 C22 121.5(5) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(6) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(7) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(6) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 117.4(6) . . ?
C16 C21 C25 121.7(7) . . ?
C20 C21 C25 120.9(6) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 109.7(6) . . ?
C17 C22 C24 113.1(6) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 110.1(6) . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.6 . . ?
C21 C25 C26 110.8(8) . . ?
C21 C25 C27 112.6(8) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 110.5(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 Ge1 N1 78.89(16) 3_666 . ?
N1 Ge1 Cl1 89.60(12) . . ?
N1 Ge1 Cl1 92.10(13) 3_666 . ?
N1 Ge1A N1 78.2(2) . 3_666 ?
N1 Ge1A Cl1A 77.8(6) 3_666 . ?
N1 Ge1A Cl1A 77.6(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_211231_yjn1229_s_s
_database_code_depnum_ccdc_archive 'CCDC 2168822'
loop_
_audit_author_name
_audit_author_address
'Di Wu'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H92 Ga2 N6 S4'
_chemical_formula_sum            'C78 H92 Ga2 N6 S4'
_chemical_formula_weight         1381.25
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7756(18)
_cell_length_b                   23.239(3)
_cell_length_c                   12.8137(17)
_cell_angle_alpha                90
_cell_angle_beta                 114.876(5)
_cell_angle_gamma                90
_cell_volume                     3451.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1661 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.7036.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46214
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.270
_diffrn_reflns_theta_min         1.963
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5776
_reflns_number_total             7593
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1315P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50851(3) 0.55873(2) 0.47375(3) 0.01799(15) Uani 1 1 d . . . . .
S1 S 0.51744(9) 0.63072(4) 0.59240(7) 0.0255(2) Uani 1 1 d . . . . .
S2 S 0.52580(8) 0.57234(4) 0.30640(7) 0.0253(2) Uani 1 1 d . . . . .
N1 N 0.3884(3) 0.49952(11) 0.4218(2) 0.0181(6) Uani 1 1 d . . . . .
N2 N 0.1934(2) 0.53486(12) 0.3657(2) 0.0190(6) Uani 1 1 d . . . . .
N3 N 0.2093(3) 0.45634(12) 0.2784(2) 0.0197(6) Uani 1 1 d . . . . .
C1 C 0.2756(3) 0.49737(13) 0.3597(3) 0.0176(6) Uani 1 1 d . . . . .
C2 C 0.0826(3) 0.51622(15) 0.2958(3) 0.0233(7) Uani 1 1 d . . . . .
H2 H 0.012695 0.534339 0.286952 0.028 Uiso 1 1 calc R . . . .
C3 C 0.0921(3) 0.46827(14) 0.2433(3) 0.0219(7) Uani 1 1 d . . . . .
H3 H 0.029784 0.445972 0.191024 0.026 Uiso 1 1 calc R . . . .
C4 C 0.2076(3) 0.59338(14) 0.4091(3) 0.0209(7) Uani 1 1 d . . . . .
C5 C 0.2292(3) 0.60299(15) 0.5242(3) 0.0233(7) Uani 1 1 d . . . . .
C6 C 0.2243(3) 0.65989(16) 0.5567(3) 0.0287(8) Uani 1 1 d . . . . .
H6 H 0.238228 0.668140 0.634070 0.034 Uiso 1 1 calc R . . . .
C7 C 0.1998(4) 0.70425(16) 0.4790(3) 0.0312(8) Uani 1 1 d . . . . .
H7 H 0.196225 0.742569 0.503091 0.037 Uiso 1 1 calc R . . . .
C8 C 0.1802(3) 0.69374(15) 0.3664(3) 0.0284(8) Uani 1 1 d . . . . .
H8 H 0.165013 0.724978 0.314222 0.034 Uiso 1 1 calc R . . . .
C9 C 0.1826(3) 0.63766(15) 0.3282(3) 0.0230(7) Uani 1 1 d . . . . .
C10 C 0.2526(3) 0.55348(16) 0.6087(3) 0.0272(8) Uani 1 1 d . . . . .
H10 H 0.290816 0.522054 0.584221 0.033 Uiso 1 1 calc R . . . .
C11 C 0.1386(4) 0.5301(2) 0.6022(4) 0.0460(11) Uani 1 1 d . . . . .
H11A H 0.099552 0.559907 0.626822 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.153413 0.496525 0.652847 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.089405 0.518707 0.522911 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.3315(4) 0.5692(2) 0.7322(3) 0.0417(11) Uani 1 1 d . . . . .
H12A H 0.403525 0.585346 0.735204 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.348527 0.534614 0.780388 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.293234 0.597688 0.760675 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.1522(3) 0.62725(15) 0.2015(3) 0.0271(8) Uani 1 1 d . . . . .
H13 H 0.161367 0.585131 0.191741 0.033 Uiso 1 1 calc R . . . .
C14 C 0.0268(4) 0.6427(2) 0.1267(4) 0.0419(10) Uani 1 1 d . . . . .
H14A H -0.023495 0.622086 0.154533 0.063 Uiso 1 1 calc GR . . . .
H14B H 0.007289 0.631569 0.046916 0.063 Uiso 1 1 calc GR . . . .
H14C H 0.015936 0.684212 0.130680 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.2335(4) 0.65915(18) 0.1612(3) 0.0360(9) Uani 1 1 d . . . . .
H15A H 0.231819 0.700411 0.176255 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.208402 0.652902 0.078537 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.312187 0.644544 0.203032 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.2426(3) 0.41280(14) 0.2159(3) 0.0212(7) Uani 1 1 d . . . . .
C17 C 0.2121(3) 0.35539(15) 0.2219(3) 0.0263(8) Uani 1 1 d . . . . .
C18 C 0.2426(4) 0.31455(16) 0.1593(3) 0.0322(9) Uani 1 1 d . . . . .
H18 H 0.222667 0.275334 0.161652 0.039 Uiso 1 1 calc R . . . .
C19 C 0.3008(4) 0.33003(17) 0.0943(3) 0.0338(9) Uani 1 1 d . . . . .
H19 H 0.325891 0.301372 0.057110 0.041 Uiso 1 1 calc R . . . .
C20 C 0.3226(3) 0.38775(17) 0.0835(3) 0.0302(8) Uani 1 1 d . . . . .
H20 H 0.360949 0.398167 0.036832 0.036 Uiso 1 1 calc R . . . .
C21 C 0.2896(3) 0.43076(15) 0.1393(3) 0.0245(7) Uani 1 1 d . . . . .
C22 C 0.1450(3) 0.33487(15) 0.2895(3) 0.0274(8) Uani 1 1 d . . . . .
H22 H 0.139174 0.367946 0.336727 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2061(4) 0.28558(17) 0.3717(4) 0.0414(10) Uani 1 1 d . . . . .
H23A H 0.209889 0.251943 0.327351 0.062 Uiso 1 1 calc GR . . . .
H23B H 0.163008 0.275669 0.416999 0.062 Uiso 1 1 calc GR . . . .
H23C H 0.284382 0.297555 0.423520 0.062 Uiso 1 1 calc GR . . . .
C24 C 0.0218(4) 0.3171(2) 0.2073(4) 0.0435(10) Uani 1 1 d . . . . .
H24A H -0.015745 0.348908 0.154625 0.065 Uiso 1 1 calc GR . . . .
H24B H -0.022196 0.307793 0.251940 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.024933 0.283271 0.163065 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.2920(3) 0.49345(15) 0.1068(3) 0.0249(7) Uani 1 1 d . . . . .
H25 H 0.313990 0.517713 0.177299 0.030 Uiso 1 1 calc R . . . .
C26 C 0.3754(4) 0.50597(18) 0.0517(3) 0.0362(10) Uani 1 1 d . . . . .
H26A H 0.451990 0.490928 0.101149 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.380204 0.547626 0.042608 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.347166 0.487380 -0.023850 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.1693(4) 0.51018(17) 0.0200(3) 0.0334(9) Uani 1 1 d . . . . .
H27A H 0.146970 0.486650 -0.049540 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.167938 0.550936 -0.000175 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.114919 0.503584 0.054553 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.4841(3) 0.69979(15) 0.5312(3) 0.0247(8) Uani 1 1 d . . . . .
C29 C 0.4583(4) 0.71497(16) 0.4178(3) 0.0307(8) Uani 1 1 d . . . . .
H29 H 0.460189 0.686707 0.365029 0.037 Uiso 1 1 calc R . . . .
C30 C 0.4299(4) 0.77125(17) 0.3822(4) 0.0377(10) Uani 1 1 d . . . . .
H30 H 0.410882 0.781023 0.304324 0.045 Uiso 1 1 calc R . . . .
C31 C 0.4284(4) 0.81383(17) 0.4576(4) 0.0378(10) Uani 1 1 d . . . . .
H31 H 0.408163 0.852246 0.431512 0.045 Uiso 1 1 calc R . . . .
C32 C 0.4566(4) 0.79967(16) 0.5704(4) 0.0355(9) Uani 1 1 d . . . . .
H32 H 0.456986 0.828554 0.622982 0.043 Uiso 1 1 calc R . . . .
C33 C 0.4846(4) 0.74339(16) 0.6077(3) 0.0307(9) Uani 1 1 d . . . . .
H33 H 0.504406 0.734132 0.685962 0.037 Uiso 1 1 calc R . . . .
C34 C 0.6639(3) 0.59829(14) 0.3281(3) 0.0236(7) Uani 1 1 d . . . . .
C35 C 0.6836(4) 0.60729(17) 0.2305(3) 0.0306(8) Uani 1 1 d . . . . .
H35 H 0.623377 0.600318 0.156591 0.037 Uiso 1 1 calc R . . . .
C36 C 0.7898(4) 0.62624(17) 0.2398(3) 0.0337(9) Uani 1 1 d . . . . .
H36 H 0.801084 0.632942 0.172176 0.040 Uiso 1 1 calc R . . . .
C37 C 0.8792(4) 0.63552(18) 0.3460(4) 0.0350(9) Uani 1 1 d . . . . .
H37 H 0.952237 0.648278 0.352068 0.042 Uiso 1 1 calc R . . . .
C38 C 0.8611(4) 0.62599(19) 0.4436(4) 0.0368(9) Uani 1 1 d . . . . .
H38 H 0.922184 0.632253 0.517297 0.044 Uiso 1 1 calc R . . . .
C39 C 0.7536(4) 0.60717(18) 0.4347(3) 0.0326(9) Uani 1 1 d . . . . .
H39 H 0.742368 0.600482 0.502444 0.039 Uiso 1 1 calc R . . . .


_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 Ga1 2.8416(7) 3_666 ?
Ga1 S1 2.2310(9) . ?
Ga1 S2 2.2684(9) . ?
Ga1 N1 1.969(3) 3_666 ?
Ga1 N1 1.957(3) . ?
S1 C28 1.758(4) . ?
S2 C34 1.772(4) . ?
N1 C1 1.323(4) . ?
N2 C1 1.391(4) . ?
N2 C2 1.388(4) . ?
N2 C4 1.451(4) . ?
N3 C1 1.404(4) . ?
N3 C3 1.398(4) . ?
N3 C16 1.460(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.333(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 C9 1.399(5) . ?
C5 C6 1.396(5) . ?
C5 C10 1.521(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(5) . ?
C9 C13 1.520(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.524(6) . ?
C10 C12 1.520(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.523(6) . ?
C13 C15 1.532(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(5) . ?
C16 C21 1.412(5) . ?
C17 C18 1.400(5) . ?
C17 C22 1.528(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C21 C25 1.519(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.529(6) . ?
C22 C24 1.537(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.533(5) . ?
C25 C27 1.542(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.394(5) . ?
C28 C33 1.408(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(5) . ?
C34 C39 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(5) . ?
C39 H39 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
S1 Ga1 Ga1 123.10(3) . 3_666 ?
S1 Ga1 S2 122.84(4) . . ?
S2 Ga1 Ga1 113.91(3) . 3_666 ?
N1 Ga1 Ga1 43.47(8) 3_666 3_666 ?
N1 Ga1 Ga1 43.79(8) . 3_666 ?
N1 Ga1 S1 102.97(8) 3_666 . ?
N1 Ga1 S1 124.55(8) . . ?
N1 Ga1 S2 98.66(7) . . ?
N1 Ga1 S2 115.81(8) 3_666 . ?
N1 Ga1 N1 87.26(13) . 3_666 ?
C28 S1 Ga1 116.57(12) . . ?
C34 S2 Ga1 112.66(12) . . ?
Ga1 N1 Ga1 92.74(12) . 3_666 ?
C1 N1 Ga1 137.0(2) . . ?
C1 N1 Ga1 129.1(2) . 3_666 ?
C1 N2 C4 129.2(3) . . ?
C2 N2 C1 110.9(3) . . ?
C2 N2 C4 118.0(3) . . ?
C1 N3 C16 130.9(3) . . ?
C3 N3 C1 109.5(3) . . ?
C3 N3 C16 118.7(3) . . ?
N1 C1 N2 126.9(3) . . ?
N1 C1 N3 129.5(3) . . ?
N2 C1 N3 103.5(3) . . ?
N2 C2 H2 126.2 . . ?
C3 C2 N2 107.6(3) . . ?
C3 C2 H2 126.2 . . ?
N3 C3 H3 125.8 . . ?
C2 C3 N3 108.4(3) . . ?
C2 C3 H3 125.8 . . ?
C5 C4 N2 119.4(3) . . ?
C9 C4 N2 116.9(3) . . ?
C9 C4 C5 123.1(3) . . ?
C4 C5 C10 121.5(3) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C10 121.6(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C13 123.4(3) . . ?
C8 C9 C4 117.3(3) . . ?
C8 C9 C13 119.3(3) . . ?
C5 C10 H10 107.7 . . ?
C5 C10 C11 109.6(3) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 C5 113.9(3) . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 110.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.4 . . ?
C9 C13 C14 111.3(3) . . ?
C9 C13 C15 112.2(3) . . ?
C14 C13 H13 107.4 . . ?
C14 C13 C15 110.9(3) . . ?
C15 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 118.5(3) . . ?
C17 C16 C21 122.0(3) . . ?
C21 C16 N3 118.9(3) . . ?
C16 C17 C22 124.3(3) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C22 118.1(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(4) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C25 122.5(3) . . ?
C20 C21 C16 117.0(3) . . ?
C20 C21 C25 120.1(3) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 112.3(3) . . ?
C17 C22 C24 110.6(3) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C24 110.4(3) . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.9 . . ?
C21 C25 C26 114.0(3) . . ?
C21 C25 C27 107.9(3) . . ?
C26 C25 H25 108.9 . . ?
C26 C25 C27 108.2(3) . . ?
C27 C25 H25 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 S1 127.1(3) . . ?
C29 C28 C33 118.3(3) . . ?
C33 C28 S1 114.7(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 120.9(4) . . ?
C32 C33 H33 119.5 . . ?
C35 C34 S2 117.0(3) . . ?
C39 C34 S2 124.3(3) . . ?
C39 C34 C35 118.5(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.9(4) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 120.3(3) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?

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
Ga1 S1 C28 C29 -3.5(4) . . . . ?
Ga1 S1 C28 C33 176.7(2) . . . . ?
Ga1 S2 C34 C35 179.2(2) . . . . ?
Ga1 S2 C34 C39 2.6(4) . . . . ?
Ga1 N1 C1 N2 120.9(3) 3_666 . . . ?
Ga1 N1 C1 N2 -43.4(4) . . . . ?
Ga1 N1 C1 N3 140.5(3) . . . . ?
Ga1 N1 C1 N3 -55.2(4) 3_666 . . . ?
S1 C28 C29 C30 177.7(3) . . . . ?
S1 C28 C33 C32 -178.1(3) . . . . ?
S2 C34 C35 C36 -178.5(3) . . . . ?
S2 C34 C39 C38 177.8(3) . . . . ?
N2 C2 C3 N3 -0.7(4) . . . . ?
N2 C4 C5 C6 -170.3(3) . . . . ?
N2 C4 C5 C10 7.5(5) . . . . ?
N2 C4 C9 C8 171.2(3) . . . . ?
N2 C4 C9 C13 -5.4(5) . . . . ?
N3 C16 C17 C18 178.6(3) . . . . ?
N3 C16 C17 C22 0.4(6) . . . . ?
N3 C16 C21 C20 178.6(3) . . . . ?
N3 C16 C21 C25 -8.6(5) . . . . ?
C1 N2 C2 C3 -1.3(4) . . . . ?
C1 N2 C4 C5 -92.4(4) . . . . ?
C1 N2 C4 C9 96.3(4) . . . . ?
C1 N3 C3 C2 2.5(4) . . . . ?
C1 N3 C16 C17 125.7(4) . . . . ?
C1 N3 C16 C21 -62.9(5) . . . . ?
C2 N2 C1 N1 -174.2(3) . . . . ?
C2 N2 C1 N3 2.7(3) . . . . ?
C2 N2 C4 C5 104.7(4) . . . . ?
C2 N2 C4 C9 -66.5(4) . . . . ?
C3 N3 C1 N1 173.7(3) . . . . ?
C3 N3 C1 N2 -3.1(3) . . . . ?
C3 N3 C16 C17 -66.4(4) . . . . ?
C3 N3 C16 C21 104.9(4) . . . . ?
C4 N2 C1 N1 22.0(5) . . . . ?
C4 N2 C1 N3 -161.1(3) . . . . ?
C4 N2 C2 C3 164.5(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C4 C5 C10 C11 -86.5(4) . . . . ?
C4 C5 C10 C12 149.8(4) . . . . ?
C4 C9 C13 C14 112.0(4) . . . . ?
C4 C9 C13 C15 -123.1(4) . . . . ?
C5 C4 C9 C8 0.3(5) . . . . ?
C5 C4 C9 C13 -176.3(3) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C5 C10 C11 91.2(4) . . . . ?
C6 C5 C10 C12 -32.5(5) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
C7 C8 C9 C4 -1.2(6) . . . . ?
C7 C8 C9 C13 175.6(3) . . . . ?
C8 C9 C13 C14 -64.6(5) . . . . ?
C8 C9 C13 C15 60.3(5) . . . . ?
C9 C4 C5 C6 0.4(5) . . . . ?
C9 C4 C5 C10 178.1(3) . . . . ?
C10 C5 C6 C7 -178.0(4) . . . . ?
C16 N3 C1 N1 -17.6(5) . . . . ?
C16 N3 C1 N2 165.6(3) . . . . ?
C16 N3 C3 C2 -167.8(3) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C16 C17 C22 C23 -127.4(4) . . . . ?
C16 C17 C22 C24 108.7(4) . . . . ?
C16 C21 C25 C26 163.5(3) . . . . ?
C16 C21 C25 C27 -76.2(4) . . . . ?
C17 C16 C21 C20 -10.4(6) . . . . ?
C17 C16 C21 C25 162.4(4) . . . . ?
C17 C18 C19 C20 -4.8(6) . . . . ?
C18 C17 C22 C23 54.3(5) . . . . ?
C18 C17 C22 C24 -69.5(5) . . . . ?
C18 C19 C20 C21 1.7(6) . . . . ?
C19 C20 C21 C16 5.7(6) . . . . ?
C19 C20 C21 C25 -167.3(4) . . . . ?
C20 C21 C25 C26 -23.9(5) . . . . ?
C20 C21 C25 C27 96.4(4) . . . . ?
C21 C16 C17 C18 7.6(6) . . . . ?
C21 C16 C17 C22 -170.7(4) . . . . ?
C22 C17 C18 C19 178.6(4) . . . . ?
C28 C29 C30 C31 1.3(7) . . . . ?
C29 C28 C33 C32 2.0(6) . . . . ?
C29 C30 C31 C32 0.4(7) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C31 C32 C33 C28 -0.3(7) . . . . ?
C33 C28 C29 C30 -2.4(6) . . . . ?
C34 C35 C36 C37 1.4(6) . . . . ?
C35 C34 C39 C38 1.3(6) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C36 C37 C38 C39 0.0(7) . . . . ?
C37 C38 C39 C34 -0.5(7) . . . . ?
C39 C34 C35 C36 -1.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_211221_yjn1220_ga_kun_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2168823'
loop_
_audit_author_name
_audit_author_address
'Di Wu'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H86 Ga2 N6 O4, C6 H6'
_chemical_formula_sum            'C88 H92 Ga2 N6 O4'
_chemical_formula_weight         1437.11
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_H-M_alt        'P -4'
_space_group_name_Hall           'P -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   19.4930(3)
_cell_length_b                   19.4930(3)
_cell_length_c                   10.5729(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4017.46(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0934 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.8533.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            66333
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.114
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8436
_reflns_number_total             8846
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 3791 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8846
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+0.3155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
3. Others
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Fixed Sof: C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5)
 H45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5)
4.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C25(H25)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
4.c Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C46,C47)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C24(H24A,
 H24B,H24C), C24A(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.57205(2) 1.00790(2) 0.65451(2) 0.02255(7) Uani 1 1 d . . . . .
O1 O 0.64854(8) 1.00540(9) 0.75765(16) 0.0283(4) Uani 1 1 d . . . . .
O2 O 0.62477(8) 1.02619(8) 0.51266(16) 0.0264(3) Uani 1 1 d . . . . .
N1 N 0.50729(8) 0.93323(9) 0.66683(17) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.46829(10) 0.81874(11) 0.7196(2) 0.0298(4) Uani 1 1 d . . . . .
N3 N 0.57379(9) 0.82840(10) 0.6553(2) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.51554(11) 0.86618(12) 0.6783(2) 0.0250(5) Uani 1 1 d . . . . .
C2 C 0.49785(14) 0.75374(14) 0.7228(3) 0.0384(6) Uani 1 1 d . . . . .
H2 H 0.476029 0.712552 0.749110 0.046 Uiso 1 1 calc R . . . .
C3 C 0.56246(13) 0.75983(13) 0.6823(3) 0.0371(6) Uani 1 1 d . . . . .
H3 H 0.594786 0.723667 0.673573 0.045 Uiso 1 1 calc R . . . .
C4 C 0.39591(12) 0.82617(13) 0.7441(3) 0.0306(5) Uani 1 1 d . . . . .
C5 C 0.35095(13) 0.79873(13) 0.6542(3) 0.0379(6) Uani 1 1 d . . . . .
C6 C 0.28102(14) 0.79860(16) 0.6870(3) 0.0497(9) Uani 1 1 d . . . . .
H6 H 0.248245 0.781790 0.628190 0.060 Uiso 1 1 calc R . . . .
C7 C 0.25928(15) 0.82226(17) 0.8024(4) 0.0528(9) Uani 1 1 d . . . . .
H7 H 0.211856 0.820772 0.822886 0.063 Uiso 1 1 calc R . . . .
C8 C 0.30522(15) 0.84814(17) 0.8888(3) 0.0463(7) Uani 1 1 d . . . . .
H8 H 0.289045 0.864232 0.968222 0.056 Uiso 1 1 calc R . . . .
C9 C 0.37502(13) 0.85111(14) 0.8618(3) 0.0351(6) Uani 1 1 d . . . . .
C10 C 0.37498(17) 0.76773(15) 0.5297(3) 0.0477(7) Uani 1 1 d . . . . .
H10 H 0.426273 0.766871 0.530379 0.057 Uiso 1 1 calc R . . . .
C11 C 0.3521(2) 0.8096(2) 0.4170(4) 0.0688(11) Uani 1 1 d . . . . .
H11A H 0.302107 0.814453 0.418339 0.103 Uiso 1 1 calc GR . . . .
H11B H 0.366104 0.786403 0.338877 0.103 Uiso 1 1 calc GR . . . .
H11C H 0.373414 0.855121 0.420594 0.103 Uiso 1 1 calc GR . . . .
C12 C 0.3497(3) 0.6942(2) 0.5181(5) 0.0915(16) Uani 1 1 d . . . . .
H12A H 0.365944 0.667427 0.590650 0.137 Uiso 1 1 calc GR . . . .
H12B H 0.367453 0.673941 0.439791 0.137 Uiso 1 1 calc GR . . . .
H12C H 0.299444 0.693739 0.516318 0.137 Uiso 1 1 calc GR . . . .
C13 C 0.42726(16) 0.87775(19) 0.9572(3) 0.0502(8) Uani 1 1 d . . . . .
H13 H 0.465795 0.898542 0.907899 0.060 Uiso 1 1 calc R . . . .
C14 C 0.3990(2) 0.9333(2) 1.0430(4) 0.0712(11) Uani 1 1 d . . . . .
H14A H 0.381572 0.971346 0.991477 0.107 Uiso 1 1 calc GR . . . .
H14B H 0.435499 0.950111 1.098682 0.107 Uiso 1 1 calc GR . . . .
H14C H 0.361567 0.914496 1.094260 0.107 Uiso 1 1 calc GR . . . .
C15 C 0.4570(3) 0.8186(3) 1.0327(4) 0.0933(16) Uani 1 1 d . . . . .
H15A H 0.420876 0.797979 1.084722 0.140 Uiso 1 1 calc GR . . . .
H15B H 0.493798 0.835666 1.087443 0.140 Uiso 1 1 calc GR . . . .
H15C H 0.475482 0.784080 0.974639 0.140 Uiso 1 1 calc GR . . . .
C16 C 0.63812(12) 0.85031(12) 0.6011(2) 0.0273(5) Uani 1 1 d . . . . .
C17 C 0.69705(12) 0.84707(13) 0.6767(3) 0.0337(6) Uani 1 1 d . . . . .
C18 C 0.75944(13) 0.85996(14) 0.6162(3) 0.0403(7) Uani 1 1 d . . . . .
H18 H 0.800645 0.858849 0.664132 0.048 Uiso 1 1 calc R . . . .
C19 C 0.76268(13) 0.87421(13) 0.4892(3) 0.0392(6) Uani 1 1 d . . . . .
H19 H 0.805905 0.882322 0.450446 0.047 Uiso 1 1 calc R . . . .
C20 C 0.70360(14) 0.87685(14) 0.4172(3) 0.0368(6) Uani 1 1 d . . . . .
H20 H 0.706591 0.887162 0.329509 0.044 Uiso 1 1 calc R . . . .
C21 C 0.63965(13) 0.86455(12) 0.4716(3) 0.0305(5) Uani 1 1 d . . . . .
C22 C 0.69709(19) 0.8268(2) 0.8170(3) 0.0629(10) Uani 1 1 d . . . . .
C23 C 0.64702(18) 0.8595(2) 0.9022(3) 0.0547(8) Uani 1 1 d . . . . .
H23A H 0.644477 0.908684 0.883472 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.661483 0.852965 0.990122 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.601798 0.838630 0.889607 0.082 Uiso 1 1 calc GR . . . .
C25 C 0.57528(15) 0.86216(15) 0.3905(3) 0.0395(6) Uani 1 1 d . . . . .
H25 H 0.535173 0.871585 0.446913 0.047 Uiso 1 1 calc R . . . .
C26 C 0.5747(2) 0.91533(18) 0.2859(3) 0.0592(9) Uani 1 1 d . . . . .
H26A H 0.588121 0.960010 0.320515 0.089 Uiso 1 1 calc GR . . . .
H26B H 0.528503 0.918535 0.249935 0.089 Uiso 1 1 calc GR . . . .
H26C H 0.607190 0.901833 0.219670 0.089 Uiso 1 1 calc GR . . . .
C27 C 0.5664(2) 0.78978(16) 0.3363(4) 0.0627(9) Uani 1 1 d . . . . .
H27A H 0.606046 0.778383 0.283366 0.094 Uiso 1 1 calc GR . . . .
H27B H 0.524519 0.788004 0.285124 0.094 Uiso 1 1 calc GR . . . .
H27C H 0.562926 0.756690 0.405802 0.094 Uiso 1 1 calc GR . . . .
C28 C 0.70328(11) 1.01851(12) 0.6801(2) 0.0260(5) Uani 1 1 d . . . . .
C29 C 0.69100(11) 1.02887(12) 0.5541(2) 0.0256(5) Uani 1 1 d . . . . .
C30 C 0.74572(12) 1.04017(12) 0.4671(3) 0.0276(5) Uani 1 1 d . . . . .
C31 C 0.81423(12) 1.04479(12) 0.5131(3) 0.0305(5) Uani 1 1 d . . . . .
C32 C 0.86689(13) 1.05551(13) 0.4224(3) 0.0364(6) Uani 1 1 d . . . . .
H32 H 0.912921 1.059665 0.450922 0.044 Uiso 1 1 calc R . . . .
C33 C 0.85395(14) 1.06002(14) 0.2969(3) 0.0407(7) Uani 1 1 d . . . . .
H33 H 0.890721 1.066704 0.239231 0.049 Uiso 1 1 calc R . . . .
C34 C 0.78619(15) 1.05484(14) 0.2513(3) 0.0400(6) Uani 1 1 d . . . . .
H34 H 0.777080 1.057694 0.163193 0.048 Uiso 1 1 calc R . . . .
C35 C 0.73330(13) 1.04559(12) 0.3362(3) 0.0346(5) Uani 1 1 d . . . . .
H35 H 0.687526 1.042805 0.305744 0.042 Uiso 1 1 calc R . . . .
C36 C 0.77119(12) 1.02101(13) 0.7300(3) 0.0293(5) Uani 1 1 d . . . . .
C37 C 0.82685(11) 1.03658(12) 0.6478(3) 0.0309(5) Uani 1 1 d . . . . .
C38 C 0.89262(12) 1.04386(14) 0.7024(3) 0.0402(7) Uani 1 1 d . . . . .
H38 H 0.930227 1.055427 0.649368 0.048 Uiso 1 1 calc R . . . .
C39 C 0.90387(13) 1.03487(14) 0.8281(3) 0.0454(7) Uani 1 1 d . . . . .
H39 H 0.948686 1.040787 0.861682 0.055 Uiso 1 1 calc R . . . .
C40 C 0.84963(14) 1.01693(17) 0.9084(3) 0.0463(7) Uani 1 1 d . . . . .
H40 H 0.857778 1.009377 0.995844 0.056 Uiso 1 1 calc R . . . .
C41 C 0.78432(13) 1.01026(14) 0.8597(3) 0.0378(6) Uani 1 1 d . . . . .
H41 H 0.747590 0.998243 0.914480 0.045 Uiso 1 1 calc R . . . .
C24 C 0.7306(6) 0.7636(6) 0.8444(9) 0.091(4) Uani 0.549(14) 1 d . . P A 1
H24A H 0.701767 0.725351 0.816155 0.136 Uiso 0.549(14) 1 calc GR . P A 1
H24B H 0.738250 0.759967 0.935791 0.136 Uiso 0.549(14) 1 calc GR . P A 1
H24C H 0.774738 0.761968 0.800251 0.136 Uiso 0.549(14) 1 calc GR . P A 1
C24A C 0.7640(4) 0.8101(5) 0.8726(7) 0.050(3) Uani 0.451(14) 1 d . . P A 2
H24D H 0.789030 0.779267 0.815911 0.075 Uiso 0.451(14) 1 calc GR . P A 2
H24E H 0.757171 0.787636 0.954555 0.075 Uiso 0.451(14) 1 calc GR . P A 2
H24F H 0.790428 0.852406 0.884618 0.075 Uiso 0.451(14) 1 calc GR . P A 2
C42 C 0.5676(4) 0.6535(4) 1.0617(8) 0.119(4) Uani 0.5 1 d . U P . .
H42 H 0.538773 0.666838 1.129781 0.142 Uiso 0.5 1 calc R . P . .
C43 C 0.6378(5) 0.6659(4) 1.0677(9) 0.117(4) Uani 0.5 1 d G U P . .
H43 H 0.656866 0.687672 1.139912 0.140 Uiso 0.5 1 calc R . P . .
C44 C 0.6800(3) 0.6463(4) 0.9680(11) 0.130(5) Uani 0.5 1 d G U P . .
H44 H 0.727915 0.654779 0.972145 0.156 Uiso 0.5 1 calc R . P . .
C45 C 0.6520(4) 0.6144(4) 0.8624(8) 0.124(4) Uani 0.5 1 d G U P . .
H45 H 0.680872 0.601052 0.794246 0.149 Uiso 0.5 1 calc R . P . .
C46 C 0.5819(4) 0.6020(4) 0.8563(7) 0.123(4) Uani 0.5 1 d G U P . .
H46 H 0.562779 0.580218 0.784112 0.148 Uiso 0.5 1 calc R . P . .
C47 C 0.5397(3) 0.6216(4) 0.9560(8) 0.091(3) Uani 0.5 1 d G U P . .
H47 H 0.491728 0.613110 0.951878 0.109 Uiso 0.5 1 calc R . P . .


_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 Ga1 2.8259(4) 2_675 ?
Ga1 O1 1.8479(16) . ?
Ga1 O2 1.8527(16) . ?
Ga1 N1 1.9312(17) . ?
Ga1 N1 1.9302(16) 2_675 ?
O1 C28 1.370(3) . ?
O2 C29 1.364(3) . ?
N1 C1 1.323(3) . ?
N2 C1 1.376(3) . ?
N2 C2 1.392(3) . ?
N2 C4 1.442(3) . ?
N3 C1 1.375(3) . ?
N3 C3 1.384(3) . ?
N3 C16 1.443(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.336(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 C9 1.397(4) . ?
C5 C6 1.407(4) . ?
C5 C10 1.522(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(4) . ?
C9 C13 1.524(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.512(5) . ?
C10 C12 1.521(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.517(5) . ?
C13 C15 1.517(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(3) . ?
C16 C21 1.397(4) . ?
C17 C18 1.397(4) . ?
C17 C22 1.534(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(4) . ?
C21 C25 1.520(4) . ?
C22 C23 1.473(5) . ?
C22 C24 1.424(8) . ?
C22 C24A 1.467(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.516(4) . ?
C25 C27 1.533(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.368(4) . ?
C28 C36 1.426(3) . ?
C29 C30 1.425(3) . ?
C30 C31 1.424(3) . ?
C30 C35 1.410(4) . ?
C31 C32 1.420(4) . ?
C31 C37 1.454(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.354(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.410(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.423(4) . ?
C36 C41 1.411(4) . ?
C37 C38 1.413(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.359(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.400(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C41 H41 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 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
O1 Ga1 Ga1 143.05(5) . 2_675 ?
O1 Ga1 O2 92.02(7) . . ?
O1 Ga1 N1 128.49(7) . 2_675 ?
O1 Ga1 N1 117.89(7) . . ?
O2 Ga1 Ga1 124.91(5) . 2_675 ?
O2 Ga1 N1 112.62(7) . 2_675 ?
O2 Ga1 N1 124.21(7) . . ?
N1 Ga1 Ga1 42.97(5) 2_675 2_675 ?
N1 Ga1 Ga1 42.95(5) . 2_675 ?
N1 Ga1 N1 85.40(8) 2_675 . ?
C28 O1 Ga1 105.67(14) . . ?
C29 O2 Ga1 105.81(15) . . ?
Ga1 N1 Ga1 94.08(7) 2_675 . ?
C1 N1 Ga1 132.20(14) . . ?
C1 N1 Ga1 133.72(14) . 2_675 ?
C1 N2 C2 110.0(2) . . ?
C1 N2 C4 130.1(2) . . ?
C2 N2 C4 119.5(2) . . ?
C1 N3 C3 110.41(19) . . ?
C1 N3 C16 129.0(2) . . ?
C3 N3 C16 120.41(19) . . ?
N1 C1 N2 127.7(2) . . ?
N1 C1 N3 127.8(2) . . ?
N3 C1 N2 104.41(19) . . ?
N2 C2 H2 126.2 . . ?
C3 C2 N2 107.5(2) . . ?
C3 C2 H2 126.2 . . ?
N3 C3 H3 126.2 . . ?
C2 C3 N3 107.6(2) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N2 116.9(2) . . ?
C9 C4 N2 118.7(2) . . ?
C9 C4 C5 123.8(2) . . ?
C4 C5 C6 116.1(3) . . ?
C4 C5 C10 123.1(2) . . ?
C6 C5 C10 120.7(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C13 120.9(2) . . ?
C8 C9 C4 117.0(3) . . ?
C8 C9 C13 122.1(3) . . ?
C5 C10 H10 108.0 . . ?
C11 C10 C5 112.1(3) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 110.5(3) . . ?
C12 C10 C5 110.2(3) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.2 . . ?
C14 C13 C9 113.3(3) . . ?
C14 C13 H13 107.2 . . ?
C15 C13 C9 110.1(3) . . ?
C15 C13 H13 107.2 . . ?
C15 C13 C14 111.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 118.2(2) . . ?
C21 C16 N3 117.8(2) . . ?
C21 C16 C17 123.4(2) . . ?
C16 C17 C22 124.3(3) . . ?
C18 C17 C16 116.4(3) . . ?
C18 C17 C22 119.2(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C25 121.9(2) . . ?
C20 C21 C16 117.3(2) . . ?
C20 C21 C25 120.7(3) . . ?
C23 C22 C17 118.6(3) . . ?
C24 C22 C17 114.8(5) . . ?
C24 C22 C23 123.6(5) . . ?
C24A C22 C17 116.4(4) . . ?
C24A C22 C23 116.1(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C27 109.4(2) . . ?
C26 C25 C21 113.3(3) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 110.8(3) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C36 120.5(2) . . ?
C29 C28 O1 118.3(2) . . ?
C29 C28 C36 121.2(2) . . ?
O2 C29 C28 118.2(2) . . ?
O2 C29 C30 120.5(2) . . ?
C28 C29 C30 121.3(2) . . ?
C31 C30 C29 119.4(2) . . ?
C35 C30 C29 121.1(2) . . ?
C35 C30 C31 119.4(2) . . ?
C30 C31 C37 119.1(2) . . ?
C32 C31 C30 117.2(3) . . ?
C32 C31 C37 123.7(2) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.5(3) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(3) . . ?
C35 C34 H34 120.4 . . ?
C30 C35 H35 119.3 . . ?
C34 C35 C30 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C28 119.3(2) . . ?
C41 C36 C28 121.5(2) . . ?
C41 C36 C37 119.1(2) . . ?
C36 C37 C31 119.5(2) . . ?
C38 C37 C31 122.8(2) . . ?
C38 C37 C36 117.7(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.2(3) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.0(3) . . ?
C40 C41 H41 119.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C47 120.0 . . ?
C47 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 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
Ga1 Ga1 O1 C28 179.09(10) 2_675 . . . ?
Ga1 Ga1 O2 C29 -179.22(11) 2_675 . . . ?
Ga1 O1 C28 C29 -0.7(3) . . . . ?
Ga1 O1 C28 C36 179.44(18) . . . . ?
Ga1 O2 C29 C28 -0.1(2) . . . . ?
Ga1 O2 C29 C30 178.11(17) . . . . ?
Ga1 N1 C1 N2 -19.6(4) 2_675 . . . ?
Ga1 N1 C1 N2 161.12(19) . . . . ?
Ga1 N1 C1 N3 162.4(2) 2_675 . . . ?
Ga1 N1 C1 N3 -16.8(4) . . . . ?
O1 Ga1 O2 C29 -0.29(14) . . . . ?
O1 C28 C29 O2 0.6(3) . . . . ?
O1 C28 C29 C30 -177.6(2) . . . . ?
O1 C28 C36 C37 -178.3(2) . . . . ?
O1 C28 C36 C41 -0.1(4) . . . . ?
O2 Ga1 O1 C28 0.55(15) . . . . ?
O2 C29 C30 C31 178.1(2) . . . . ?
O2 C29 C30 C35 -3.0(3) . . . . ?
N1 Ga1 O1 C28 -120.77(14) 2_675 . . . ?
N1 Ga1 O1 C28 131.49(14) . . . . ?
N1 Ga1 O2 C29 -126.44(13) . . . . ?
N1 Ga1 O2 C29 133.29(13) 2_675 . . . ?
N2 C2 C3 N3 0.8(3) . . . . ?
N2 C4 C5 C6 172.2(2) . . . . ?
N2 C4 C5 C10 -5.3(4) . . . . ?
N2 C4 C9 C8 -170.8(2) . . . . ?
N2 C4 C9 C13 7.0(4) . . . . ?
N3 C16 C17 C18 171.8(2) . . . . ?
N3 C16 C17 C22 -4.8(4) . . . . ?
N3 C16 C21 C20 -171.8(2) . . . . ?
N3 C16 C21 C25 4.2(3) . . . . ?
C1 N2 C2 C3 -1.0(3) . . . . ?
C1 N2 C4 C5 104.4(3) . . . . ?
C1 N2 C4 C9 -84.4(3) . . . . ?
C1 N3 C3 C2 -0.3(3) . . . . ?
C1 N3 C16 C17 116.2(3) . . . . ?
C1 N3 C16 C21 -72.3(4) . . . . ?
C2 N2 C1 N1 -177.6(2) . . . . ?
C2 N2 C1 N3 0.7(3) . . . . ?
C2 N2 C4 C5 -67.7(3) . . . . ?
C2 N2 C4 C9 103.6(3) . . . . ?
C3 N3 C1 N1 178.1(2) . . . . ?
C3 N3 C1 N2 -0.3(3) . . . . ?
C3 N3 C16 C17 -69.2(3) . . . . ?
C3 N3 C16 C21 102.2(3) . . . . ?
C4 N2 C1 N1 9.7(4) . . . . ?
C4 N2 C1 N3 -171.9(3) . . . . ?
C4 N2 C2 C3 172.6(2) . . . . ?
C4 C5 C6 C7 -1.9(4) . . . . ?
C4 C5 C10 C11 -113.4(3) . . . . ?
C4 C5 C10 C12 123.1(4) . . . . ?
C4 C9 C13 C14 150.2(3) . . . . ?
C4 C9 C13 C15 -84.0(4) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C5 C4 C9 C13 177.6(3) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C6 C5 C10 C11 69.3(4) . . . . ?
C6 C5 C10 C12 -54.2(4) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C7 C8 C9 C13 -178.3(3) . . . . ?
C8 C9 C13 C14 -32.1(4) . . . . ?
C8 C9 C13 C15 93.7(4) . . . . ?
C9 C4 C5 C6 1.4(4) . . . . ?
C9 C4 C5 C10 -176.1(3) . . . . ?
C10 C5 C6 C7 175.6(3) . . . . ?
C16 N3 C1 N1 -7.0(4) . . . . ?
C16 N3 C1 N2 174.7(3) . . . . ?
C16 N3 C3 C2 -175.8(2) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C16 C17 C22 C23 -48.2(5) . . . . ?
C16 C17 C22 C24 113.1(7) . . . . ?
C16 C17 C22 C24A 165.7(5) . . . . ?
C16 C21 C25 C26 145.4(3) . . . . ?
C16 C21 C25 C27 -90.4(3) . . . . ?
C17 C16 C21 C20 -0.8(4) . . . . ?
C17 C16 C21 C25 175.1(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C17 C22 C23 135.3(3) . . . . ?
C18 C17 C22 C24 -63.4(8) . . . . ?
C18 C17 C22 C24A -10.8(6) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C16 0.6(4) . . . . ?
C19 C20 C21 C25 -175.4(2) . . . . ?
C20 C21 C25 C26 -38.8(4) . . . . ?
C20 C21 C25 C27 85.4(3) . . . . ?
C21 C16 C17 C18 0.9(4) . . . . ?
C21 C16 C17 C22 -175.7(3) . . . . ?
C22 C17 C18 C19 176.0(3) . . . . ?
C28 C29 C30 C31 -3.7(3) . . . . ?
C28 C29 C30 C35 175.1(2) . . . . ?
C28 C36 C37 C31 -4.4(3) . . . . ?
C28 C36 C37 C38 175.2(2) . . . . ?
C28 C36 C41 C40 -176.0(2) . . . . ?
C29 C28 C36 C37 1.9(4) . . . . ?
C29 C28 C36 C41 -179.9(2) . . . . ?
C29 C30 C31 C32 179.5(2) . . . . ?
C29 C30 C31 C37 1.1(3) . . . . ?
C29 C30 C35 C34 -178.4(2) . . . . ?
C30 C31 C32 C33 -1.2(4) . . . . ?
C30 C31 C37 C36 2.9(3) . . . . ?
C30 C31 C37 C38 -176.7(2) . . . . ?
C31 C30 C35 C34 0.4(4) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C31 C37 C38 C39 -178.8(2) . . . . ?
C32 C31 C37 C36 -175.4(2) . . . . ?
C32 C31 C37 C38 5.1(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C30 -1.0(4) . . . . ?
C35 C30 C31 C32 0.6(3) . . . . ?
C35 C30 C31 C37 -177.7(2) . . . . ?
C36 C28 C29 O2 -179.6(2) . . . . ?
C36 C28 C29 C30 2.2(4) . . . . ?
C36 C37 C38 C39 1.6(4) . . . . ?
C37 C31 C32 C33 177.1(2) . . . . ?
C37 C36 C41 C40 2.2(4) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C38 C39 C40 C41 -1.8(4) . . . . ?
C39 C40 C41 C36 0.2(4) . . . . ?
C41 C36 C37 C31 177.3(2) . . . . ?
C41 C36 C37 C38 -3.1(3) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C47 C42 C43 C44 0.0 . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.222 0.086 0.115 19 1 ' '
2 0.778 0.914 0.115 19 1 ' '
3 0.500 0.500 0.500 208 21 ' '
4 0.086 0.778 0.884 19 1 ' '
5 0.914 0.222 0.884 19 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_210929_yjn_0928_1
_database_code_depnum_ccdc_archive 'CCDC 2168824'
loop_
_audit_author_name
_audit_author_address
'Di Wu'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Ga2 N6'
_chemical_formula_sum            'C54 H72 Ga2 N6'
_chemical_formula_weight         944.61
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.3223(16)
_cell_length_b                   12.3615(6)
_cell_length_c                   30.9147(16)
_cell_angle_alpha                90
_cell_angle_beta                 118.4170(10)
_cell_angle_gamma                90
_cell_volume                     10527.6(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1446 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.8362.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            118009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.114
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13018
_reflns_number_total             23225
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         23225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+7.3253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C37(H37), C40(H40), C49(H49),
 C52(H52), C64(H64), C67(H67), C76(H76), C79(H79), C91(H91), C94(H94),
 C103(H103), C106(H106)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46), C47(H47),
  C56(H56), C57(H57), C60(H60), C61(H61), C62(H62), C72(H72), C73(H73),
 C74(H74), C83(H83), C84(H84), C87(H87), C88(H88), C89(H89), C99(H99),
 C100(H100), C101(H101)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C104(H10G,H10H,H10I),
 C105(H10J,H10K,H10L), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.64590(2) 0.34491(4) 0.70964(2) 0.04315(12) Uani 1 1 d . . . . .
Ga2 Ga 0.60777(2) 0.15023(4) 0.63805(2) 0.05029(14) Uani 1 1 d . . . . .
N1 N 0.59346(9) 0.2257(2) 0.68845(10) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.53111(9) 0.1145(2) 0.69063(10) 0.0276(6) Uani 1 1 d . . . . .
N3 N 0.54083(9) 0.2767(2) 0.72183(9) 0.0262(6) Uani 1 1 d . . . . .
N4 N 0.65792(9) 0.2689(2) 0.65900(10) 0.0294(6) Uani 1 1 d . . . . .
N5 N 0.68773(9) 0.3736(2) 0.61310(10) 0.0271(6) Uani 1 1 d . . . . .
N6 N 0.72859(9) 0.2282(2) 0.64992(9) 0.0271(6) Uani 1 1 d . . . . .
C1 C 0.55907(11) 0.2076(3) 0.69893(11) 0.0246(7) Uani 1 1 d . . . . .
C2 C 0.50424(11) 0.2259(3) 0.72784(12) 0.0312(8) Uani 1 1 d . . . . .
H2 H 0.486801 0.256330 0.742984 0.037 Uiso 1 1 calc R . . . .
C3 C 0.49808(12) 0.1272(3) 0.70861(12) 0.0312(8) Uani 1 1 d . . . . .
H3 H 0.475320 0.074770 0.707331 0.037 Uiso 1 1 calc R . . . .
C4 C 0.56360(11) 0.3776(3) 0.74370(12) 0.0277(7) Uani 1 1 d . . . . .
C5 C 0.60098(12) 0.3751(3) 0.79262(12) 0.0332(8) Uani 1 1 d . . . . .
C6 C 0.62423(13) 0.4734(3) 0.81230(14) 0.0408(9) Uani 1 1 d . . . . .
H6 H 0.649218 0.475871 0.845499 0.049 Uiso 1 1 calc R . . . .
C7 C 0.61173(14) 0.5667(3) 0.78463(14) 0.0433(10) Uani 1 1 d . . . . .
H7 H 0.628774 0.631866 0.798730 0.052 Uiso 1 1 calc R . . . .
C8 C 0.57469(13) 0.5667(3) 0.73660(14) 0.0378(9) Uani 1 1 d . . . . .
H8 H 0.566334 0.631857 0.718057 0.045 Uiso 1 1 calc R . . . .
C9 C 0.54950(13) 0.4715(3) 0.71520(13) 0.0342(8) Uani 1 1 d . . . . .
C10 C 0.61642(13) 0.2724(3) 0.82294(13) 0.0414(9) Uani 1 1 d . . . . .
H10 H 0.593108 0.214326 0.803049 0.050 Uiso 1 1 calc R . . . .
C11 C 0.61394(15) 0.2826(4) 0.87082(14) 0.0537(11) Uani 1 1 d . . . . .
H11A H 0.638104 0.335359 0.892306 0.081 Uiso 1 1 calc GR . . . .
H11B H 0.620663 0.212162 0.887288 0.081 Uiso 1 1 calc GR . . . .
H11C H 0.581448 0.306943 0.863660 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.66707(15) 0.2363(4) 0.83283(15) 0.0567(12) Uani 1 1 d . . . . .
H12A H 0.666477 0.219511 0.801571 0.085 Uiso 1 1 calc GR . . . .
H12B H 0.676711 0.171810 0.853758 0.085 Uiso 1 1 calc GR . . . .
H12C H 0.690402 0.294645 0.849475 0.085 Uiso 1 1 calc GR . . . .
C13 C 0.50819(15) 0.4705(3) 0.66267(13) 0.0456(10) Uani 1 1 d . . . . .
H13 H 0.489741 0.401605 0.657905 0.055 Uiso 1 1 calc R . . . .
C14 C 0.47297(15) 0.5636(4) 0.65264(15) 0.0564(12) Uani 1 1 d . . . . .
H14A H 0.464161 0.567643 0.679064 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.443684 0.551593 0.621174 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.488360 0.631566 0.651216 0.085 Uiso 1 1 calc GR . . . .
C15 C 0.5271(2) 0.4717(5) 0.62550(16) 0.0877(19) Uani 1 1 d . . . . .
H15A H 0.544789 0.539266 0.628818 0.131 Uiso 1 1 calc GR . . . .
H15B H 0.499719 0.466617 0.592160 0.131 Uiso 1 1 calc GR . . . .
H15C H 0.548928 0.410149 0.631603 0.131 Uiso 1 1 calc GR . . . .
C16 C 0.53639(12) 0.0167(3) 0.66897(12) 0.0290(7) Uani 1 1 d . . . . .
C17 C 0.57565(13) -0.0524(3) 0.69706(14) 0.0378(9) Uani 1 1 d . . . . .
C18 C 0.57868(15) -0.1488(3) 0.67562(17) 0.0500(11) Uani 1 1 d . . . . .
H18 H 0.604721 -0.197190 0.693722 0.060 Uiso 1 1 calc R . . . .
C19 C 0.54446(17) -0.1749(4) 0.62856(18) 0.0604(12) Uani 1 1 d . . . . .
H19 H 0.547004 -0.241591 0.614654 0.072 Uiso 1 1 calc R . . . .
C20 C 0.50660(16) -0.1061(3) 0.60128(16) 0.0528(11) Uani 1 1 d . . . . .
H20 H 0.483332 -0.125672 0.568763 0.063 Uiso 1 1 calc R . . . .
C21 C 0.50202(13) -0.0080(3) 0.62085(13) 0.0367(9) Uani 1 1 d . . . . .
C22 C 0.61303(13) -0.0229(3) 0.74921(14) 0.0436(10) Uani 1 1 d . . . . .
H22 H 0.610050 0.056491 0.753289 0.052 Uiso 1 1 calc R . . . .
C23 C 0.60351(19) -0.0804(4) 0.78712(17) 0.0729(15) Uani 1 1 d . . . . .
H23A H 0.570968 -0.061785 0.781861 0.109 Uiso 1 1 calc GR . . . .
H23B H 0.627714 -0.057772 0.820184 0.109 Uiso 1 1 calc GR . . . .
H23C H 0.605682 -0.158776 0.783809 0.109 Uiso 1 1 calc GR . . . .
C24 C 0.66478(16) -0.0440(6) 0.7585(2) 0.104(2) Uani 1 1 d . . . . .
H24A H 0.670061 -0.122138 0.758321 0.156 Uiso 1 1 calc GR . . . .
H24B H 0.687928 -0.013913 0.790463 0.156 Uiso 1 1 calc GR . . . .
H24C H 0.669534 -0.009543 0.732523 0.156 Uiso 1 1 calc GR . . . .
C25 C 0.46144(13) 0.0697(3) 0.58911(13) 0.0421(9) Uani 1 1 d . . . . .
H25 H 0.465537 0.136341 0.609041 0.051 Uiso 1 1 calc R . . . .
C26 C 0.41233(16) 0.0257(4) 0.5745(2) 0.096(2) Uani 1 1 d . . . . .
H26A H 0.406119 -0.036352 0.552529 0.144 Uiso 1 1 calc GR . . . .
H26B H 0.387951 0.081857 0.557313 0.144 Uiso 1 1 calc GR . . . .
H26C H 0.410485 0.002605 0.603847 0.144 Uiso 1 1 calc GR . . . .
C27 C 0.4646(2) 0.1034(6) 0.5434(2) 0.126(3) Uani 1 1 d . . . . .
H27A H 0.497042 0.132663 0.553106 0.190 Uiso 1 1 calc GR . . . .
H27B H 0.440162 0.158965 0.525623 0.190 Uiso 1 1 calc GR . . . .
H27C H 0.458806 0.040432 0.522072 0.190 Uiso 1 1 calc GR . . . .
C28 C 0.68822(11) 0.2879(3) 0.64282(11) 0.0265(7) Uani 1 1 d . . . . .
C29 C 0.75087(12) 0.2752(3) 0.62503(13) 0.0336(8) Uani 1 1 d . . . . .
H29 H 0.778918 0.248696 0.624149 0.040 Uiso 1 1 calc R . . . .
C30 C 0.72600(12) 0.3641(3) 0.60256(13) 0.0339(8) Uani 1 1 d . . . . .
H30 H 0.733174 0.412109 0.582908 0.041 Uiso 1 1 calc R . . . .
C31 C 0.74609(12) 0.1366(3) 0.68257(12) 0.0303(8) Uani 1 1 d . . . . .
C32 C 0.77371(12) 0.1563(3) 0.73296(13) 0.0371(8) Uani 1 1 d . . . . .
C33 C 0.78970(14) 0.0664(3) 0.76387(15) 0.0465(10) Uani 1 1 d . . . . .
H33 H 0.808355 0.076689 0.798375 0.056 Uiso 1 1 calc R . . . .
C34 C 0.77893(15) -0.0369(3) 0.74528(16) 0.0509(11) Uani 1 1 d . . . . .
H34 H 0.790239 -0.097014 0.767013 0.061 Uiso 1 1 calc R . . . .
C35 C 0.75193(15) -0.0539(3) 0.69550(16) 0.0495(10) Uani 1 1 d . . . . .
H35 H 0.745381 -0.125768 0.683209 0.059 Uiso 1 1 calc R . . . .
C36 C 0.73400(13) 0.0326(3) 0.66274(13) 0.0388(9) Uani 1 1 d . . . . .
C37 C 0.78677(14) 0.2702(3) 0.75361(14) 0.0476(10) Uani 1 1 d . . . . .
H37 H 0.760715 0.319699 0.730328 0.057 Uiso 1 1 calc R . . . .
C38 C 0.83466(18) 0.3058(4) 0.75563(19) 0.0760(15) Uani 1 1 d . . . . .
H38A H 0.860773 0.256843 0.777210 0.114 Uiso 1 1 calc GR . . . .
H38B H 0.842449 0.379695 0.768505 0.114 Uiso 1 1 calc GR . . . .
H38C H 0.831330 0.303514 0.722479 0.114 Uiso 1 1 calc GR . . . .
C39 C 0.78933(17) 0.2826(4) 0.80405(16) 0.0661(13) Uani 1 1 d . . . . .
H39A H 0.758551 0.259270 0.802061 0.099 Uiso 1 1 calc GR . . . .
H39B H 0.795255 0.358652 0.814211 0.099 Uiso 1 1 calc GR . . . .
H39C H 0.815829 0.238005 0.828174 0.099 Uiso 1 1 calc GR . . . .
C40 C 0.70447(18) 0.0128(3) 0.60806(15) 0.0596(13) Uani 1 1 d . . . . .
H40 H 0.687364 0.081696 0.592359 0.072 Uiso 1 1 calc R . . . .
C41 C 0.7381(2) -0.0158(5) 0.5866(2) 0.114(3) Uani 1 1 d . . . . .
H41A H 0.763953 0.038522 0.596881 0.170 Uiso 1 1 calc GR . . . .
H41B H 0.719479 -0.017021 0.550620 0.170 Uiso 1 1 calc GR . . . .
H41C H 0.752576 -0.087158 0.598569 0.170 Uiso 1 1 calc GR . . . .
C42 C 0.66616(17) -0.0750(4) 0.59531(18) 0.0672(14) Uani 1 1 d . . . . .
H42A H 0.682128 -0.145256 0.606506 0.101 Uiso 1 1 calc GR . . . .
H42B H 0.645100 -0.076844 0.559623 0.101 Uiso 1 1 calc GR . . . .
H42C H 0.646615 -0.059209 0.611619 0.101 Uiso 1 1 calc GR . . . .
C43 C 0.65142(11) 0.4572(3) 0.59390(12) 0.0284(7) Uani 1 1 d . . . . .
C44 C 0.65999(12) 0.5552(3) 0.61917(13) 0.0332(8) Uani 1 1 d . . . . .
C45 C 0.62637(13) 0.6381(3) 0.59674(14) 0.0408(9) Uani 1 1 d . . . . .
H45 H 0.631530 0.706355 0.612562 0.049 Uiso 1 1 calc R . . . .
C46 C 0.58597(13) 0.6223(3) 0.55217(15) 0.0457(10) Uani 1 1 d . . . . .
H46 H 0.564366 0.680808 0.536630 0.055 Uiso 1 1 calc R . . . .
C47 C 0.57637(13) 0.5226(3) 0.52972(14) 0.0445(10) Uani 1 1 d . . . . .
H47 H 0.547322 0.512198 0.499685 0.053 Uiso 1 1 calc R . . . .
C48 C 0.60876(12) 0.4364(3) 0.55045(12) 0.0338(8) Uani 1 1 d . . . . .
C49 C 0.70421(13) 0.5715(3) 0.66902(14) 0.0447(10) Uani 1 1 d . . . . .
H49 H 0.714040 0.498945 0.685051 0.054 Uiso 1 1 calc R . . . .
C50 C 0.74682(15) 0.6162(4) 0.66331(19) 0.0684(14) Uani 1 1 d . . . . .
H50A H 0.755332 0.564834 0.644488 0.103 Uiso 1 1 calc GR . . . .
H50B H 0.774837 0.626797 0.695890 0.103 Uiso 1 1 calc GR . . . .
H50C H 0.737584 0.685557 0.645902 0.103 Uiso 1 1 calc GR . . . .
C51 C 0.69377(17) 0.6440(4) 0.70300(16) 0.0608(12) Uani 1 1 d . . . . .
H51A H 0.686146 0.717310 0.689336 0.091 Uiso 1 1 calc GR . . . .
H51B H 0.722377 0.646251 0.735615 0.091 Uiso 1 1 calc GR . . . .
H51C H 0.666091 0.614919 0.705822 0.091 Uiso 1 1 calc GR . . . .
C52 C 0.59727(13) 0.3244(3) 0.52752(13) 0.0407(9) Uani 1 1 d . . . . .
H52 H 0.616850 0.271581 0.554167 0.049 Uiso 1 1 calc R . . . .
C53 C 0.61146(18) 0.3101(4) 0.48747(17) 0.0661(13) Uani 1 1 d . . . . .
H53A H 0.593688 0.362323 0.461066 0.099 Uiso 1 1 calc GR . . . .
H53B H 0.603450 0.236476 0.474250 0.099 Uiso 1 1 calc GR . . . .
H53C H 0.646427 0.322214 0.501120 0.099 Uiso 1 1 calc GR . . . .
C54 C 0.54382(16) 0.2962(4) 0.50882(17) 0.0674(14) Uani 1 1 d . . . . .
H54A H 0.534470 0.314801 0.533980 0.101 Uiso 1 1 calc GR . . . .
H54B H 0.538977 0.218501 0.501789 0.101 Uiso 1 1 calc GR . . . .
H54C H 0.523747 0.337082 0.478720 0.101 Uiso 1 1 calc GR . . . .
Ga3 Ga 0.83146(2) 0.74251(5) 0.56842(2) 0.06018(16) Uani 1 1 d . . . . .
Ga4 Ga 0.90260(2) 0.76608(5) 0.52855(2) 0.06465(18) Uani 1 1 d . . . . .
N7 N 0.83047(9) 0.7710(2) 0.50379(9) 0.0303(6) Uani 1 1 d . . . . .
N8 N 0.75457(9) 0.7198(2) 0.43401(9) 0.0276(6) Uani 1 1 d . . . . .
N9 N 0.78860(9) 0.8689(2) 0.42730(9) 0.0312(7) Uani 1 1 d . . . . .
N10 N 0.90351(9) 0.7334(2) 0.59265(9) 0.0295(6) Uani 1 1 d . . . . .
N11 N 0.96853(9) 0.6193(2) 0.64882(9) 0.0267(6) Uani 1 1 d . . . . .
N12 N 0.96110(9) 0.7769(2) 0.67694(9) 0.0285(6) Uani 1 1 d . . . . .
C55 C 0.94004(11) 0.7124(3) 0.63480(11) 0.0251(7) Uani 1 1 d . . . . .
C56 C 1.00467(12) 0.6270(3) 0.69767(12) 0.0330(8) Uani 1 1 d . . . . .
H56 H 1.028334 0.573535 0.715573 0.040 Uiso 1 1 calc R . . . .
C57 C 1.00006(12) 0.7232(3) 0.71481(12) 0.0341(8) Uani 1 1 d . . . . .
H57 H 1.019843 0.750145 0.747100 0.041 Uiso 1 1 calc R . . . .
C58 C 0.96196(11) 0.5258(3) 0.61873(11) 0.0267(7) Uani 1 1 d . . . . .
C59 C 0.99263(12) 0.5127(3) 0.59787(12) 0.0318(8) Uani 1 1 d . . . . .
C60 C 0.98908(13) 0.4160(3) 0.57313(13) 0.0386(9) Uani 1 1 d . . . . .
H60 H 1.010069 0.403743 0.559368 0.046 Uiso 1 1 calc R . . . .
C61 C 0.95594(14) 0.3387(3) 0.56834(13) 0.0417(9) Uani 1 1 d . . . . .
H61 H 0.954502 0.272912 0.551799 0.050 Uiso 1 1 calc R . . . .
C62 C 0.92448(13) 0.3554(3) 0.58737(13) 0.0379(9) Uani 1 1 d . . . . .
H62 H 0.901081 0.301595 0.582918 0.046 Uiso 1 1 calc R . . . .
C63 C 0.92646(12) 0.4499(3) 0.61303(12) 0.0309(8) Uani 1 1 d . . . . .
C64 C 1.02879(13) 0.5983(3) 0.60200(15) 0.0452(10) Uani 1 1 d . . . . .
H64 H 1.020877 0.666047 0.614379 0.054 Uiso 1 1 calc R . . . .
C65 C 1.02527(16) 0.6234(4) 0.55162(17) 0.0631(13) Uani 1 1 d . . . . .
H65A H 1.034631 0.559248 0.539487 0.095 Uiso 1 1 calc GR . . . .
H65B H 1.047096 0.683426 0.555029 0.095 Uiso 1 1 calc GR . . . .
H65C H 0.991829 0.643550 0.528268 0.095 Uiso 1 1 calc GR . . . .
C66 C 1.08069(15) 0.5662(4) 0.63839(18) 0.0709(14) Uani 1 1 d . . . . .
H66A H 1.083682 0.558315 0.671264 0.106 Uiso 1 1 calc GR . . . .
H66B H 1.103107 0.622369 0.639108 0.106 Uiso 1 1 calc GR . . . .
H66C H 1.088644 0.497371 0.628200 0.106 Uiso 1 1 calc GR . . . .
C67 C 0.89342(12) 0.4683(3) 0.63530(13) 0.0374(9) Uani 1 1 d . . . . .
H67 H 0.891649 0.548090 0.639620 0.045 Uiso 1 1 calc R . . . .
C68 C 0.84190(15) 0.4279(5) 0.60240(18) 0.0753(16) Uani 1 1 d . . . . .
H68A H 0.828815 0.462589 0.570073 0.113 Uiso 1 1 calc GR . . . .
H68B H 0.821410 0.445956 0.617414 0.113 Uiso 1 1 calc GR . . . .
H68C H 0.842367 0.349318 0.598573 0.113 Uiso 1 1 calc GR . . . .
C69 C 0.91418(17) 0.4162(4) 0.68598(16) 0.0661(14) Uani 1 1 d . . . . .
H69A H 0.915260 0.337516 0.682740 0.099 Uiso 1 1 calc GR . . . .
H69B H 0.893542 0.434002 0.700847 0.099 Uiso 1 1 calc GR . . . .
H69C H 0.947075 0.443554 0.706923 0.099 Uiso 1 1 calc GR . . . .
C70 C 0.94136(12) 0.8790(3) 0.68086(12) 0.0316(8) Uani 1 1 d . . . . .
C71 C 0.94996(13) 0.9699(3) 0.65885(12) 0.0377(9) Uani 1 1 d . . . . .
C72 C 0.92793(15) 1.0666(3) 0.66148(14) 0.0500(11) Uani 1 1 d . . . . .
H72 H 0.932917 1.130431 0.647389 0.060 Uiso 1 1 calc R . . . .
C73 C 0.89925(15) 1.0710(3) 0.68403(15) 0.0538(12) Uani 1 1 d . . . . .
H73 H 0.883771 1.136995 0.684169 0.065 Uiso 1 1 calc R . . . .
C74 C 0.89273(14) 0.9812(3) 0.70632(14) 0.0470(10) Uani 1 1 d . . . . .
H74 H 0.873377 0.986066 0.722340 0.056 Uiso 1 1 calc R . . . .
C75 C 0.91428(12) 0.8829(3) 0.70567(13) 0.0383(9) Uani 1 1 d . . . . .
C76 C 0.98289(14) 0.9620(3) 0.63566(14) 0.0468(10) Uani 1 1 d . . . . .
H76 H 0.977886 0.888764 0.620268 0.056 Uiso 1 1 calc R . . . .
C77 C 0.9721(2) 1.0452(4) 0.59519(19) 0.0852(17) Uani 1 1 d . . . . .
H77A H 0.937394 1.043363 0.571433 0.128 Uiso 1 1 calc GR . . . .
H77B H 0.991039 1.027940 0.578417 0.128 Uiso 1 1 calc GR . . . .
H77C H 0.980841 1.117509 0.609755 0.128 Uiso 1 1 calc GR . . . .
C78 C 1.03636(16) 0.9694(5) 0.67505(18) 0.0776(16) Uani 1 1 d . . . . .
H78A H 1.042614 1.040514 0.690919 0.116 Uiso 1 1 calc GR . . . .
H78B H 1.057132 0.959614 0.659632 0.116 Uiso 1 1 calc GR . . . .
H78C H 1.043470 0.912788 0.699744 0.116 Uiso 1 1 calc GR . . . .
C79 C 0.90863(14) 0.7850(3) 0.73282(14) 0.0463(10) Uani 1 1 d . . . . .
H79 H 0.926017 0.723425 0.727092 0.056 Uiso 1 1 calc R . . . .
C80 C 0.85693(17) 0.7503(5) 0.7138(2) 0.0863(18) Uani 1 1 d . . . . .
H80A H 0.838358 0.809336 0.718023 0.129 Uiso 1 1 calc GR . . . .
H80B H 0.855788 0.686670 0.732144 0.129 Uiso 1 1 calc GR . . . .
H80C H 0.842850 0.732132 0.678828 0.129 Uiso 1 1 calc GR . . . .
C81 C 0.93340(19) 0.8047(4) 0.78793(16) 0.0751(15) Uani 1 1 d . . . . .
H81A H 0.967335 0.825046 0.799375 0.113 Uiso 1 1 calc GR . . . .
H81B H 0.932127 0.738554 0.804744 0.113 Uiso 1 1 calc GR . . . .
H81C H 0.916712 0.863268 0.795245 0.113 Uiso 1 1 calc GR . . . .
C82 C 0.79527(11) 0.7850(3) 0.46023(11) 0.0272(7) Uani 1 1 d . . . . .
C83 C 0.72509(12) 0.7625(3) 0.38724(12) 0.0342(8) Uani 1 1 d . . . . .
H83 H 0.695618 0.732083 0.362698 0.041 Uiso 1 1 calc R . . . .
C84 C 0.74575(12) 0.8537(3) 0.38319(12) 0.0369(9) Uani 1 1 d . . . . .
H84 H 0.733509 0.900007 0.355326 0.044 Uiso 1 1 calc R . . . .
C85 C 0.74737(11) 0.6141(3) 0.44904(11) 0.0273(7) Uani 1 1 d . . . . .
C86 C 0.77629(12) 0.5285(3) 0.44807(12) 0.0325(8) Uani 1 1 d . . . . .
C87 C 0.76721(14) 0.4259(3) 0.46031(14) 0.0452(10) Uani 1 1 d . . . . .
H87 H 0.786327 0.366386 0.460147 0.054 Uiso 1 1 calc R . . . .
C88 C 0.73088(15) 0.4094(3) 0.47267(15) 0.0488(10) Uani 1 1 d . . . . .
H88 H 0.724879 0.338744 0.480619 0.059 Uiso 1 1 calc R . . . .
C89 C 0.70320(14) 0.4952(3) 0.47352(14) 0.0445(10) Uani 1 1 d . . . . .
H89 H 0.678295 0.482867 0.482187 0.053 Uiso 1 1 calc R . . . .
C90 C 0.71097(12) 0.5994(3) 0.46196(12) 0.0339(8) Uani 1 1 d . . . . .
C91 C 0.81546(12) 0.5450(3) 0.43282(13) 0.0382(9) Uani 1 1 d . . . . .
H91 H 0.824788 0.623144 0.438394 0.046 Uiso 1 1 calc R . . . .
C92 C 0.79597(18) 0.5239(5) 0.37845(17) 0.0842(18) Uani 1 1 d . . . . .
H92A H 0.787172 0.447349 0.371486 0.126 Uiso 1 1 calc GR . . . .
H92B H 0.820914 0.541772 0.369043 0.126 Uiso 1 1 calc GR . . . .
H92C H 0.767188 0.568779 0.359601 0.126 Uiso 1 1 calc GR . . . .
C93 C 0.86134(17) 0.4803(5) 0.4638(2) 0.094(2) Uani 1 1 d . . . . .
H93A H 0.871123 0.490280 0.498698 0.142 Uiso 1 1 calc GR . . . .
H93B H 0.887385 0.505498 0.457216 0.142 Uiso 1 1 calc GR . . . .
H93C H 0.855100 0.403452 0.455329 0.142 Uiso 1 1 calc GR . . . .
C94 C 0.67903(13) 0.6910(3) 0.46293(14) 0.0409(9) Uani 1 1 d . . . . .
H94 H 0.691246 0.760402 0.456230 0.049 Uiso 1 1 calc R . . . .
C95 C 0.62640(15) 0.6750(4) 0.42289(18) 0.0715(15) Uani 1 1 d . . . . .
H95A H 0.625246 0.670586 0.390702 0.107 Uiso 1 1 calc GR . . . .
H95B H 0.606680 0.736301 0.423170 0.107 Uiso 1 1 calc GR . . . .
H95C H 0.613608 0.607939 0.429189 0.107 Uiso 1 1 calc GR . . . .
C96 C 0.68127(16) 0.6997(4) 0.51330(16) 0.0588(12) Uani 1 1 d . . . . .
H96A H 0.667999 0.633705 0.519844 0.088 Uiso 1 1 calc GR . . . .
H96B H 0.662162 0.762227 0.513612 0.088 Uiso 1 1 calc GR . . . .
H96C H 0.715093 0.708895 0.538725 0.088 Uiso 1 1 calc GR . . . .
C97 C 0.82372(12) 0.9525(3) 0.43542(12) 0.0359(9) Uani 1 1 d . . . . .
C98 C 0.85282(14) 0.9419(3) 0.41273(14) 0.0460(10) Uani 1 1 d . . . . .
C99 C 0.88552(17) 1.0259(4) 0.41970(17) 0.0640(13) Uani 1 1 d . . . . .
H99 H 0.906007 1.021944 0.404912 0.077 Uiso 1 1 calc R . . . .
C100 C 0.88798(19) 1.1145(4) 0.44809(17) 0.0730(16) Uani 1 1 d . . . . .
H100 H 0.909637 1.171874 0.451801 0.088 Uiso 1 1 calc R . . . .
C101 C 0.85985(16) 1.1213(3) 0.47099(15) 0.0554(12) Uani 1 1 d . . . . .
H101 H 0.862995 1.182243 0.491033 0.066 Uiso 1 1 calc R . . . .
C102 C 0.82698(13) 1.0409(3) 0.46533(13) 0.0404(9) Uani 1 1 d . . . . .
C103 C 0.85069(16) 0.8443(4) 0.38181(15) 0.0517(11) Uani 1 1 d . . . . .
H103 H 0.829191 0.789071 0.385291 0.062 Uiso 1 1 calc R . . . .
C104 C 0.82808(19) 0.8751(4) 0.32742(16) 0.0740(15) Uani 1 1 d . . . . .
H10G H 0.795676 0.905485 0.316583 0.111 Uiso 1 1 calc GR . . . .
H10H H 0.825493 0.810486 0.307921 0.111 Uiso 1 1 calc GR . . . .
H10I H 0.848596 0.928878 0.322905 0.111 Uiso 1 1 calc GR . . . .
C105 C 0.90011(19) 0.7927(5) 0.39863(18) 0.0774(15) Uani 1 1 d . . . . .
H10J H 0.920969 0.842617 0.392555 0.116 Uiso 1 1 calc GR . . . .
H10K H 0.896255 0.725458 0.380308 0.116 Uiso 1 1 calc GR . . . .
H10L H 0.914974 0.776587 0.433870 0.116 Uiso 1 1 calc GR . . . .
C106 C 0.79495(13) 1.0478(3) 0.48980(14) 0.0443(10) Uani 1 1 d . . . . .
H106 H 0.792042 0.973388 0.500862 0.053 Uiso 1 1 calc R . . . .
C107 C 0.74375(16) 1.0875(4) 0.45386(17) 0.0694(14) Uani 1 1 d . . . . .
H10A H 0.745925 1.156597 0.439485 0.104 Uiso 1 1 calc GR . . . .
H10B H 0.725012 1.097327 0.471483 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.727593 1.033981 0.427639 0.104 Uiso 1 1 calc GR . . . .
C108 C 0.81561(17) 1.1220(4) 0.53484(16) 0.0634(13) Uani 1 1 d . . . . .
H10D H 0.848635 1.098864 0.558067 0.095 Uiso 1 1 calc GR . . . .
H10E H 0.795085 1.118062 0.550789 0.095 Uiso 1 1 calc GR . . . .
H10F H 0.816340 1.196627 0.524512 0.095 Uiso 1 1 calc GR . . . .


_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 2.067(3) . ?
Ga1 N4 2.009(3) . ?
Ga2 N1 2.041(3) . ?
Ga2 N4 2.018(3) . ?
N1 C1 1.284(4) . ?
N2 C1 1.395(4) . ?
N2 C3 1.397(4) . ?
N2 C16 1.429(4) . ?
N3 C1 1.394(4) . ?
N3 C2 1.395(4) . ?
N3 C4 1.436(4) . ?
N4 C28 1.288(4) . ?
N5 C28 1.397(4) . ?
N5 C30 1.389(4) . ?
N5 C43 1.439(4) . ?
N6 C28 1.388(4) . ?
N6 C29 1.388(4) . ?
N6 C31 1.441(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.331(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(4) . ?
C4 C9 1.395(5) . ?
C5 C6 1.398(5) . ?
C5 C10 1.514(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(5) . ?
C9 C13 1.520(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.524(5) . ?
C10 C12 1.532(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.520(5) . ?
C13 C15 1.523(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.407(5) . ?
C16 C21 1.393(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.518(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C21 C25 1.521(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.516(6) . ?
C22 C24 1.529(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.485(6) . ?
C25 C27 1.522(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.335(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(5) . ?
C31 C36 1.397(5) . ?
C32 C33 1.394(5) . ?
C32 C37 1.519(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C36 C40 1.511(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.536(6) . ?
C37 C39 1.531(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.531(7) . ?
C40 C42 1.524(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.397(5) . ?
C43 C48 1.396(4) . ?
C44 C45 1.394(5) . ?
C44 C49 1.517(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(5) . ?
C48 C52 1.519(5) . ?
C49 H49 1.0000 . ?
C49 C50 1.530(6) . ?
C49 C51 1.530(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.512(5) . ?
C52 C54 1.529(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Ga3 N7 2.015(3) . ?
Ga3 N10 2.014(3) . ?
Ga4 N7 2.012(3) . ?
Ga4 N10 2.009(3) . ?
N7 C82 1.283(4) . ?
N8 C82 1.396(4) . ?
N8 C83 1.397(4) . ?
N8 C85 1.440(4) . ?
N9 C82 1.397(4) . ?
N9 C84 1.398(4) . ?
N9 C97 1.442(4) . ?
N10 C55 1.287(4) . ?
N11 C55 1.394(4) . ?
N11 C56 1.394(4) . ?
N11 C58 1.436(4) . ?
N12 C55 1.396(4) . ?
N12 C57 1.393(4) . ?
N12 C70 1.436(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.337(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.398(5) . ?
C58 C63 1.400(5) . ?
C59 C60 1.394(5) . ?
C59 C64 1.510(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.367(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(5) . ?
C63 C67 1.508(5) . ?
C64 H64 1.0000 . ?
C64 C65 1.540(6) . ?
C64 C66 1.525(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.525(5) . ?
C67 C69 1.524(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.404(5) . ?
C70 C75 1.389(5) . ?
C71 C72 1.401(5) . ?
C71 C76 1.514(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.372(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.395(5) . ?
C75 C79 1.530(5) . ?
C76 H76 1.0000 . ?
C76 C77 1.527(5) . ?
C76 C78 1.535(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 1.0000 . ?
C79 C80 1.499(6) . ?
C79 C81 1.519(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C84 1.335(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.402(5) . ?
C85 C90 1.388(5) . ?
C86 C87 1.391(5) . ?
C86 C91 1.523(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.377(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.378(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.388(5) . ?
C90 C94 1.521(5) . ?
C91 H91 1.0000 . ?
C91 C92 1.513(5) . ?
C91 C93 1.520(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.532(5) . ?
C94 C96 1.529(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.396(5) . ?
C97 C102 1.403(5) . ?
C98 C99 1.401(5) . ?
C98 C103 1.521(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.382(7) . ?
C100 H100 0.9500 . ?
C100 C101 1.371(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.381(5) . ?
C102 C106 1.519(6) . ?
C103 H103 1.0000 . ?
C103 C104 1.530(6) . ?
C103 C105 1.519(6) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H106 1.0000 . ?
C106 C107 1.534(5) . ?
C106 C108 1.530(5) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 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
N4 Ga1 N1 80.51(11) . . ?
N4 Ga2 N1 80.95(11) . . ?
Ga2 N1 Ga1 97.92(11) . . ?
C1 N1 Ga1 132.8(2) . . ?
C1 N1 Ga2 128.9(2) . . ?
C1 N2 C3 110.7(3) . . ?
C1 N2 C16 125.6(3) . . ?
C3 N2 C16 123.7(3) . . ?
C1 N3 C2 110.7(3) . . ?
C1 N3 C4 122.7(3) . . ?
C2 N3 C4 125.7(3) . . ?
Ga1 N4 Ga2 100.62(12) . . ?
C28 N4 Ga1 131.6(2) . . ?
C28 N4 Ga2 127.8(2) . . ?
C28 N5 C43 125.1(3) . . ?
C30 N5 C28 110.4(3) . . ?
C30 N5 C43 124.4(3) . . ?
C28 N6 C31 122.9(3) . . ?
C29 N6 C28 110.5(3) . . ?
C29 N6 C31 126.4(3) . . ?
N1 C1 N2 128.8(3) . . ?
N1 C1 N3 128.1(3) . . ?
N3 C1 N2 103.1(3) . . ?
N3 C2 H2 126.1 . . ?
C3 C2 N3 107.9(3) . . ?
C3 C2 H2 126.1 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.7(3) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N3 117.5(3) . . ?
C9 C4 N3 119.2(3) . . ?
C9 C4 C5 123.3(3) . . ?
C4 C5 C10 122.8(3) . . ?
C6 C5 C4 116.4(3) . . ?
C6 C5 C10 120.8(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 117.7(3) . . ?
C4 C9 C13 121.4(3) . . ?
C8 C9 C13 120.9(3) . . ?
C5 C10 H10 107.3 . . ?
C5 C10 C11 112.5(3) . . ?
C5 C10 C12 111.3(3) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 110.9(3) . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.6 . . ?
C9 C13 C14 112.2(3) . . ?
C9 C13 C15 111.5(4) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C15 110.1(3) . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 119.1(3) . . ?
C21 C16 N2 118.9(3) . . ?
C21 C16 C17 122.0(3) . . ?
C16 C17 C22 121.1(3) . . ?
C18 C17 C16 117.7(3) . . ?
C18 C17 C22 121.3(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C25 122.3(3) . . ?
C20 C21 C16 117.9(3) . . ?
C20 C21 C25 119.8(3) . . ?
C17 C22 H22 107.3 . . ?
C17 C22 C24 111.8(4) . . ?
C23 C22 C17 111.9(3) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24 110.9(4) . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.5 . . ?
C21 C25 C27 111.6(4) . . ?
C26 C25 C21 113.1(3) . . ?
C26 C25 H25 107.5 . . ?
C26 C25 C27 109.5(4) . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N5 127.9(3) . . ?
N4 C28 N6 128.7(3) . . ?
N6 C28 N5 103.3(3) . . ?
N6 C29 H29 126.0 . . ?
C30 C29 N6 108.0(3) . . ?
C30 C29 H29 126.0 . . ?
N5 C30 H30 126.2 . . ?
C29 C30 N5 107.6(3) . . ?
C29 C30 H30 126.2 . . ?
C32 C31 N6 118.1(3) . . ?
C32 C31 C36 123.0(3) . . ?
C36 C31 N6 118.9(3) . . ?
C31 C32 C37 122.0(3) . . ?
C33 C32 C31 117.1(4) . . ?
C33 C32 C37 120.9(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C40 122.2(3) . . ?
C35 C36 C31 117.1(3) . . ?
C35 C36 C40 120.6(4) . . ?
C32 C37 H37 107.5 . . ?
C32 C37 C38 110.2(4) . . ?
C32 C37 C39 113.2(4) . . ?
C38 C37 H37 107.5 . . ?
C39 C37 H37 107.5 . . ?
C39 C37 C38 110.7(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 107.9 . . ?
C36 C40 C41 109.9(4) . . ?
C36 C40 C42 113.1(4) . . ?
C41 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C42 C40 C41 110.1(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N5 119.2(3) . . ?
C48 C43 N5 118.1(3) . . ?
C48 C43 C44 122.6(3) . . ?
C43 C44 C49 121.5(3) . . ?
C45 C44 C43 117.4(3) . . ?
C45 C44 C49 121.1(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.7(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 117.0(3) . . ?
C43 C48 C52 121.5(3) . . ?
C47 C48 C52 121.4(3) . . ?
C44 C49 H49 107.5 . . ?
C44 C49 C50 110.8(3) . . ?
C44 C49 C51 112.6(3) . . ?
C50 C49 H49 107.5 . . ?
C51 C49 H49 107.5 . . ?
C51 C49 C50 110.5(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 107.1 . . ?
C48 C52 C54 111.0(3) . . ?
C53 C52 C48 113.1(3) . . ?
C53 C52 H52 107.1 . . ?
C53 C52 C54 111.1(3) . . ?
C54 C52 H52 107.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N10 Ga3 N7 82.20(11) . . ?
N10 Ga4 N7 82.40(11) . . ?
Ga4 N7 Ga3 97.64(10) . . ?
C82 N7 Ga3 131.6(2) . . ?
C82 N7 Ga4 130.7(2) . . ?
C82 N8 C83 110.7(3) . . ?
C82 N8 C85 125.2(2) . . ?
C83 N8 C85 123.3(3) . . ?
C82 N9 C84 110.6(3) . . ?
C82 N9 C97 124.6(3) . . ?
C84 N9 C97 124.4(3) . . ?
Ga4 N10 Ga3 97.72(11) . . ?
C55 N10 Ga3 133.4(2) . . ?
C55 N10 Ga4 128.9(2) . . ?
C55 N11 C56 110.5(3) . . ?
C55 N11 C58 126.2(2) . . ?
C56 N11 C58 123.3(3) . . ?
C55 N12 C70 123.3(2) . . ?
C57 N12 C55 110.4(3) . . ?
C57 N12 C70 126.0(3) . . ?
N10 C55 N11 127.6(3) . . ?
N10 C55 N12 128.9(3) . . ?
N11 C55 N12 103.5(2) . . ?
N11 C56 H56 126.1 . . ?
C57 C56 N11 107.8(3) . . ?
C57 C56 H56 126.1 . . ?
N12 C57 H57 126.1 . . ?
C56 C57 N12 107.9(3) . . ?
C56 C57 H57 126.1 . . ?
C59 C58 N11 118.3(3) . . ?
C59 C58 C63 122.9(3) . . ?
C63 C58 N11 118.7(3) . . ?
C58 C59 C64 122.2(3) . . ?
C60 C59 C58 117.3(3) . . ?
C60 C59 C64 120.5(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(4) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.5(3) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(3) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C67 121.2(3) . . ?
C62 C63 C58 116.7(3) . . ?
C62 C63 C67 122.0(3) . . ?
C59 C64 H64 107.9 . . ?
C59 C64 C65 111.5(3) . . ?
C59 C64 C66 111.9(3) . . ?
C65 C64 H64 107.9 . . ?
C66 C64 H64 107.9 . . ?
C66 C64 C65 109.7(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67 107.7 . . ?
C63 C67 C68 112.6(3) . . ?
C63 C67 C69 110.8(3) . . ?
C68 C67 H67 107.7 . . ?
C69 C67 H67 107.7 . . ?
C69 C67 C68 110.2(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N12 118.2(3) . . ?
C75 C70 N12 118.5(3) . . ?
C75 C70 C71 123.2(3) . . ?
C70 C71 C76 120.6(3) . . ?
C72 C71 C70 116.1(4) . . ?
C72 C71 C76 123.2(4) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.5(4) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(4) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 119.7 . . ?
C73 C74 C75 120.6(4) . . ?
C75 C74 H74 119.7 . . ?
C70 C75 C74 117.7(4) . . ?
C70 C75 C79 122.4(3) . . ?
C74 C75 C79 119.9(4) . . ?
C71 C76 H76 107.2 . . ?
C71 C76 C77 114.1(4) . . ?
C71 C76 C78 110.7(3) . . ?
C77 C76 H76 107.2 . . ?
C77 C76 C78 110.0(4) . . ?
C78 C76 H76 107.2 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79 106.9 . . ?
C80 C79 C75 113.4(4) . . ?
C80 C79 H79 106.9 . . ?
C80 C79 C81 111.4(4) . . ?
C81 C79 C75 111.0(3) . . ?
C81 C79 H79 106.9 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N7 C82 N8 128.5(3) . . ?
N7 C82 N9 128.4(3) . . ?
N8 C82 N9 103.1(2) . . ?
N8 C83 H83 126.1 . . ?
C84 C83 N8 107.8(3) . . ?
C84 C83 H83 126.1 . . ?
N9 C84 H84 126.1 . . ?
C83 C84 N9 107.8(3) . . ?
C83 C84 H84 126.1 . . ?
C86 C85 N8 118.4(3) . . ?
C90 C85 N8 119.2(3) . . ?
C90 C85 C86 122.3(3) . . ?
C85 C86 C91 121.9(3) . . ?
C87 C86 C85 117.7(3) . . ?
C87 C86 C91 120.4(3) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.9(4) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.1(4) . . ?
C89 C88 H88 119.9 . . ?
C88 C89 H89 119.3 . . ?
C88 C89 C90 121.3(4) . . ?
C90 C89 H89 119.3 . . ?
C85 C90 C89 117.7(3) . . ?
C85 C90 C94 123.1(3) . . ?
C89 C90 C94 119.2(3) . . ?
C86 C91 H91 106.8 . . ?
C92 C91 C86 111.2(3) . . ?
C92 C91 H91 106.8 . . ?
C92 C91 C93 111.7(4) . . ?
C93 C91 C86 113.2(3) . . ?
C93 C91 H91 106.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 108.3 . . ?
C90 C94 C95 110.7(3) . . ?
C90 C94 C96 111.1(3) . . ?
C95 C94 H94 108.3 . . ?
C96 C94 H94 108.3 . . ?
C96 C94 C95 110.0(4) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 N9 118.2(3) . . ?
C98 C97 C102 122.9(3) . . ?
C102 C97 N9 118.9(3) . . ?
C97 C98 C99 117.2(4) . . ?
C97 C98 C103 123.1(3) . . ?
C99 C98 C103 119.7(4) . . ?
C98 C99 H99 120.0 . . ?
C100 C99 C98 120.0(4) . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 119.3 . . ?
C101 C100 C99 121.4(4) . . ?
C101 C100 H100 119.3 . . ?
C100 C101 H101 119.5 . . ?
C100 C101 C102 120.9(4) . . ?
C102 C101 H101 119.5 . . ?
C97 C102 C106 120.9(3) . . ?
C101 C102 C97 117.4(4) . . ?
C101 C102 C106 121.7(4) . . ?
C98 C103 H103 107.7 . . ?
C98 C103 C104 110.6(4) . . ?
C104 C103 H103 107.7 . . ?
C105 C103 C98 112.7(4) . . ?
C105 C103 H103 107.7 . . ?
C105 C103 C104 110.1(4) . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C102 C106 H106 107.9 . . ?
C102 C106 C107 111.6(3) . . ?
C102 C106 C108 113.1(3) . . ?
C107 C106 H106 107.9 . . ?
C108 C106 H106 107.9 . . ?
C108 C106 C107 108.1(4) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 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
Ga1 N1 C1 N2 -166.4(2) . . . . ?
Ga1 N1 C1 N3 13.1(5) . . . . ?
Ga1 N4 C28 N5 -70.5(4) . . . . ?
Ga1 N4 C28 N6 110.5(4) . . . . ?
Ga2 N1 C1 N2 21.2(5) . . . . ?
Ga2 N1 C1 N3 -159.3(2) . . . . ?
Ga2 N4 C28 N5 108.7(4) . . . . ?
Ga2 N4 C28 N6 -70.3(4) . . . . ?
N2 C16 C17 C18 177.5(3) . . . . ?
N2 C16 C17 C22 -1.8(5) . . . . ?
N2 C16 C21 C20 -177.0(3) . . . . ?
N2 C16 C21 C25 5.2(5) . . . . ?
N3 C2 C3 N2 0.5(4) . . . . ?
N3 C4 C5 C6 176.9(3) . . . . ?
N3 C4 C5 C10 -2.3(5) . . . . ?
N3 C4 C9 C8 -175.7(3) . . . . ?
N3 C4 C9 C13 4.3(5) . . . . ?
N5 C43 C44 C45 173.3(3) . . . . ?
N5 C43 C44 C49 -6.4(5) . . . . ?
N5 C43 C48 C47 -173.3(3) . . . . ?
N5 C43 C48 C52 8.5(5) . . . . ?
N6 C29 C30 N5 -0.1(4) . . . . ?
N6 C31 C32 C33 179.2(3) . . . . ?
N6 C31 C32 C37 -1.9(5) . . . . ?
N6 C31 C36 C35 179.5(3) . . . . ?
N6 C31 C36 C40 1.9(5) . . . . ?
C1 N2 C3 C2 0.3(4) . . . . ?
C1 N2 C16 C17 75.1(4) . . . . ?
C1 N2 C16 C21 -105.9(4) . . . . ?
C1 N3 C2 C3 -1.1(4) . . . . ?
C1 N3 C4 C5 -86.3(4) . . . . ?
C1 N3 C4 C9 90.7(4) . . . . ?
C2 N3 C1 N1 -178.4(3) . . . . ?
C2 N3 C1 N2 1.2(3) . . . . ?
C2 N3 C4 C5 81.6(4) . . . . ?
C2 N3 C4 C9 -101.4(4) . . . . ?
C3 N2 C1 N1 178.7(3) . . . . ?
C3 N2 C1 N3 -0.9(3) . . . . ?
C3 N2 C16 C17 -101.8(4) . . . . ?
C3 N2 C16 C21 77.3(4) . . . . ?
C4 N3 C1 N1 -8.9(5) . . . . ?
C4 N3 C1 N2 170.7(3) . . . . ?
C4 N3 C2 C3 -170.2(3) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C4 C5 C10 C11 -124.0(4) . . . . ?
C4 C5 C10 C12 110.8(4) . . . . ?
C4 C9 C13 C14 133.3(4) . . . . ?
C4 C9 C13 C15 -102.6(4) . . . . ?
C5 C4 C9 C8 1.1(5) . . . . ?
C5 C4 C9 C13 -178.9(3) . . . . ?
C5 C6 C7 C8 1.7(6) . . . . ?
C6 C5 C10 C11 56.8(5) . . . . ?
C6 C5 C10 C12 -68.4(4) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C4 -0.9(5) . . . . ?
C7 C8 C9 C13 179.1(3) . . . . ?
C8 C9 C13 C14 -46.7(5) . . . . ?
C8 C9 C13 C15 77.3(5) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
C9 C4 C5 C10 -179.1(3) . . . . ?
C10 C5 C6 C7 177.7(4) . . . . ?
C16 N2 C1 N1 1.5(5) . . . . ?
C16 N2 C1 N3 -178.1(3) . . . . ?
C16 N2 C3 C2 177.5(3) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C16 C17 C22 C23 99.7(4) . . . . ?
C16 C17 C22 C24 -135.3(4) . . . . ?
C16 C21 C25 C26 -117.5(5) . . . . ?
C16 C21 C25 C27 118.5(5) . . . . ?
C17 C16 C21 C20 2.0(5) . . . . ?
C17 C16 C21 C25 -175.8(3) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C17 C22 C23 -79.6(5) . . . . ?
C18 C17 C22 C24 45.5(5) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C19 C20 C21 C16 -1.2(6) . . . . ?
C19 C20 C21 C25 176.7(4) . . . . ?
C20 C21 C25 C26 64.8(5) . . . . ?
C20 C21 C25 C27 -59.2(6) . . . . ?
C21 C16 C17 C18 -1.5(5) . . . . ?
C21 C16 C17 C22 179.2(3) . . . . ?
C22 C17 C18 C19 179.5(4) . . . . ?
C28 N5 C30 C29 -0.4(4) . . . . ?
C28 N5 C43 C44 95.6(4) . . . . ?
C28 N5 C43 C48 -84.3(4) . . . . ?
C28 N6 C29 C30 0.6(4) . . . . ?
C28 N6 C31 C32 -79.3(4) . . . . ?
C28 N6 C31 C36 99.5(4) . . . . ?
C29 N6 C28 N4 178.4(3) . . . . ?
C29 N6 C28 N5 -0.8(3) . . . . ?
C29 N6 C31 C32 94.7(4) . . . . ?
C29 N6 C31 C36 -86.6(4) . . . . ?
C30 N5 C28 N4 -178.5(3) . . . . ?
C30 N5 C28 N6 0.7(3) . . . . ?
C30 N5 C43 C44 -87.7(4) . . . . ?
C30 N5 C43 C48 92.4(4) . . . . ?
C31 N6 C28 N4 -6.8(5) . . . . ?
C31 N6 C28 N5 174.0(3) . . . . ?
C31 N6 C29 C30 -174.0(3) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C31 C32 C37 C38 -89.1(4) . . . . ?
C31 C32 C37 C39 146.4(4) . . . . ?
C31 C36 C40 C41 98.8(5) . . . . ?
C31 C36 C40 C42 -137.7(4) . . . . ?
C32 C31 C36 C35 -1.8(5) . . . . ?
C32 C31 C36 C40 -179.4(4) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C32 C37 C38 89.9(5) . . . . ?
C33 C32 C37 C39 -34.7(5) . . . . ?
C33 C34 C35 C36 -1.3(7) . . . . ?
C34 C35 C36 C31 2.1(6) . . . . ?
C34 C35 C36 C40 179.8(4) . . . . ?
C35 C36 C40 C41 -78.7(5) . . . . ?
C35 C36 C40 C42 44.7(6) . . . . ?
C36 C31 C32 C33 0.5(5) . . . . ?
C36 C31 C32 C37 179.4(4) . . . . ?
C37 C32 C33 C34 -178.5(4) . . . . ?
C43 N5 C28 N4 -1.4(5) . . . . ?
C43 N5 C28 N6 177.8(3) . . . . ?
C43 N5 C30 C29 -177.5(3) . . . . ?
C43 C44 C45 C46 1.6(5) . . . . ?
C43 C44 C49 C50 90.6(4) . . . . ?
C43 C44 C49 C51 -144.9(4) . . . . ?
C43 C48 C52 C53 -96.2(4) . . . . ?
C43 C48 C52 C54 138.2(4) . . . . ?
C44 C43 C48 C47 6.8(5) . . . . ?
C44 C43 C48 C52 -171.4(3) . . . . ?
C44 C45 C46 C47 3.4(6) . . . . ?
C45 C44 C49 C50 -89.1(4) . . . . ?
C45 C44 C49 C51 35.3(5) . . . . ?
C45 C46 C47 C48 -3.3(6) . . . . ?
C46 C47 C48 C43 -1.6(5) . . . . ?
C46 C47 C48 C52 176.5(4) . . . . ?
C47 C48 C52 C53 85.7(5) . . . . ?
C47 C48 C52 C54 -39.9(5) . . . . ?
C48 C43 C44 C45 -6.8(5) . . . . ?
C48 C43 C44 C49 173.5(3) . . . . ?
C49 C44 C45 C46 -178.7(4) . . . . ?
Ga3 N7 C82 N8 -52.0(5) . . . . ?
Ga3 N7 C82 N9 128.7(3) . . . . ?
Ga3 N10 C55 N11 108.3(4) . . . . ?
Ga3 N10 C55 N12 -72.8(5) . . . . ?
Ga4 N7 C82 N8 125.8(3) . . . . ?
Ga4 N7 C82 N9 -53.5(5) . . . . ?
Ga4 N10 C55 N11 -70.7(4) . . . . ?
Ga4 N10 C55 N12 108.3(4) . . . . ?
N8 C83 C84 N9 0.4(4) . . . . ?
N8 C85 C86 C87 -176.8(3) . . . . ?
N8 C85 C86 C91 1.4(5) . . . . ?
N8 C85 C90 C89 176.4(3) . . . . ?
N8 C85 C90 C94 -2.4(5) . . . . ?
N9 C97 C98 C99 177.8(3) . . . . ?
N9 C97 C98 C103 -2.8(5) . . . . ?
N9 C97 C102 C101 -177.8(3) . . . . ?
N9 C97 C102 C106 1.3(5) . . . . ?
N11 C56 C57 N12 -0.1(4) . . . . ?
N11 C58 C59 C60 173.4(3) . . . . ?
N11 C58 C59 C64 -5.9(5) . . . . ?
N11 C58 C63 C62 -174.1(3) . . . . ?
N11 C58 C63 C67 3.7(4) . . . . ?
N12 C70 C71 C72 176.9(3) . . . . ?
N12 C70 C71 C76 -5.4(5) . . . . ?
N12 C70 C75 C74 -175.9(3) . . . . ?
N12 C70 C75 C79 5.7(5) . . . . ?
C55 N11 C56 C57 -0.6(4) . . . . ?
C55 N11 C58 C59 102.3(4) . . . . ?
C55 N11 C58 C63 -80.0(4) . . . . ?
C55 N12 C57 C56 0.8(4) . . . . ?
C55 N12 C70 C71 -79.0(4) . . . . ?
C55 N12 C70 C75 100.3(4) . . . . ?
C56 N11 C55 N10 -179.9(3) . . . . ?
C56 N11 C55 N12 1.0(3) . . . . ?
C56 N11 C58 C59 -79.5(4) . . . . ?
C56 N11 C58 C63 98.2(4) . . . . ?
C57 N12 C55 N10 179.8(3) . . . . ?
C57 N12 C55 N11 -1.1(4) . . . . ?
C57 N12 C70 C71 107.7(4) . . . . ?
C57 N12 C70 C75 -73.0(4) . . . . ?
C58 N11 C55 N10 -1.4(5) . . . . ?
C58 N11 C55 N12 179.4(3) . . . . ?
C58 N11 C56 C57 -179.1(3) . . . . ?
C58 C59 C60 C61 1.8(5) . . . . ?
C58 C59 C64 C65 -130.8(4) . . . . ?
C58 C59 C64 C66 106.0(4) . . . . ?
C58 C63 C67 C68 142.8(4) . . . . ?
C58 C63 C67 C69 -93.2(4) . . . . ?
C59 C58 C63 C62 3.5(5) . . . . ?
C59 C58 C63 C67 -178.7(3) . . . . ?
C59 C60 C61 C62 1.0(6) . . . . ?
C60 C59 C64 C65 49.9(5) . . . . ?
C60 C59 C64 C66 -73.4(5) . . . . ?
C60 C61 C62 C63 -1.7(5) . . . . ?
C61 C62 C63 C58 -0.5(5) . . . . ?
C61 C62 C63 C67 -178.2(3) . . . . ?
C62 C63 C67 C68 -39.5(5) . . . . ?
C62 C63 C67 C69 84.4(4) . . . . ?
C63 C58 C59 C60 -4.2(5) . . . . ?
C63 C58 C59 C64 176.5(3) . . . . ?
C64 C59 C60 C61 -178.8(3) . . . . ?
C70 N12 C55 N10 5.6(5) . . . . ?
C70 N12 C55 N11 -175.3(3) . . . . ?
C70 N12 C57 C56 174.8(3) . . . . ?
C70 C71 C72 C73 -0.6(5) . . . . ?
C70 C71 C76 C77 154.4(4) . . . . ?
C70 C71 C76 C78 -80.9(4) . . . . ?
C70 C75 C79 C80 -120.3(4) . . . . ?
C70 C75 C79 C81 113.4(4) . . . . ?
C71 C70 C75 C74 3.3(5) . . . . ?
C71 C70 C75 C79 -175.1(3) . . . . ?
C71 C72 C73 C74 2.4(6) . . . . ?
C72 C71 C76 C77 -28.1(5) . . . . ?
C72 C71 C76 C78 96.7(4) . . . . ?
C72 C73 C74 C75 -1.4(6) . . . . ?
C73 C74 C75 C70 -1.4(5) . . . . ?
C73 C74 C75 C79 177.1(3) . . . . ?
C74 C75 C79 C80 61.3(5) . . . . ?
C74 C75 C79 C81 -65.0(5) . . . . ?
C75 C70 C71 C72 -2.3(5) . . . . ?
C75 C70 C71 C76 175.4(3) . . . . ?
C76 C71 C72 C73 -178.3(3) . . . . ?
C82 N8 C83 C84 -0.6(4) . . . . ?
C82 N8 C85 C86 -69.9(4) . . . . ?
C82 N8 C85 C90 112.7(4) . . . . ?
C82 N9 C84 C83 -0.1(4) . . . . ?
C82 N9 C97 C98 99.7(4) . . . . ?
C82 N9 C97 C102 -80.8(4) . . . . ?
C83 N8 C82 N7 -178.9(3) . . . . ?
C83 N8 C82 N9 0.5(4) . . . . ?
C83 N8 C85 C86 99.2(4) . . . . ?
C83 N8 C85 C90 -78.2(4) . . . . ?
C84 N9 C82 N7 179.2(3) . . . . ?
C84 N9 C82 N8 -0.3(4) . . . . ?
C84 N9 C97 C98 -72.7(5) . . . . ?
C84 N9 C97 C102 106.8(4) . . . . ?
C85 N8 C82 N7 -8.7(5) . . . . ?
C85 N8 C82 N9 170.8(3) . . . . ?
C85 N8 C83 C84 -171.0(3) . . . . ?
C85 C86 C87 C88 0.3(5) . . . . ?
C85 C86 C91 C92 -92.8(5) . . . . ?
C85 C86 C91 C93 140.5(4) . . . . ?
C85 C90 C94 C95 113.1(4) . . . . ?
C85 C90 C94 C96 -124.4(4) . . . . ?
C86 C85 C90 C89 -0.9(5) . . . . ?
C86 C85 C90 C94 -179.6(3) . . . . ?
C86 C87 C88 C89 -0.6(6) . . . . ?
C87 C86 C91 C92 85.4(5) . . . . ?
C87 C86 C91 C93 -41.3(5) . . . . ?
C87 C88 C89 C90 0.2(6) . . . . ?
C88 C89 C90 C85 0.6(6) . . . . ?
C88 C89 C90 C94 179.3(4) . . . . ?
C89 C90 C94 C95 -65.6(5) . . . . ?
C89 C90 C94 C96 56.9(5) . . . . ?
C90 C85 C86 C87 0.5(5) . . . . ?
C90 C85 C86 C91 178.7(3) . . . . ?
C91 C86 C87 C88 -178.0(3) . . . . ?
C97 N9 C82 N7 5.9(6) . . . . ?
C97 N9 C82 N8 -173.6(3) . . . . ?
C97 N9 C84 C83 173.3(3) . . . . ?
C97 C98 C99 C100 0.0(6) . . . . ?
C97 C98 C103 C104 109.8(4) . . . . ?
C97 C98 C103 C105 -126.5(4) . . . . ?
C97 C102 C106 C107 -79.9(4) . . . . ?
C97 C102 C106 C108 157.9(4) . . . . ?
C98 C97 C102 C101 1.7(5) . . . . ?
C98 C97 C102 C106 -179.1(3) . . . . ?
C98 C99 C100 C101 1.8(8) . . . . ?
C99 C98 C103 C104 -70.8(5) . . . . ?
C99 C98 C103 C105 52.9(5) . . . . ?
C99 C100 C101 C102 -1.8(7) . . . . ?
C100 C101 C102 C97 0.1(6) . . . . ?
C100 C101 C102 C106 -179.1(4) . . . . ?
C101 C102 C106 C107 99.2(4) . . . . ?
C101 C102 C106 C108 -22.9(5) . . . . ?
C102 C97 C98 C99 -1.7(6) . . . . ?
C102 C97 C98 C103 177.7(3) . . . . ?
C103 C98 C99 C100 -179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
