# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_sdcf140425
_database_code_depnum_ccdc_archive 'CCDC 1540077'
_audit_update_record             
;
2017-03-24 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H25 Ga N2 O3'
_chemical_formula_sum            'C25 H25 Ga N2 O3'
_chemical_formula_weight         471.19

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1244(4)
_cell_length_b                   9.6705(5)
_cell_length_c                   13.0817(6)
_cell_angle_alpha                80.6510(10)
_cell_angle_beta                 71.1630(10)
_cell_angle_gamma                87.5770(10)
_cell_volume                     1077.90(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5755
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.93

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.306
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13711
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         28.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5176
_reflns_number_gt                4543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+0.4702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5176
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1324(2) 0.37639(18) 0.23725(15) 0.0276(4) Uani 1 1 d . . . . .
C2 C 0.1352(2) 0.4583(2) 0.13600(16) 0.0337(4) Uani 1 1 d . . . . .
C3 C 0.0226(3) 0.5596(2) 0.13552(19) 0.0425(5) Uani 1 1 d . . . . .
H3 H 0.0250 0.6150 0.0680 0.051 Uiso 1 1 calc R U . . .
C4 C -0.0939(3) 0.5826(2) 0.2311(2) 0.0482(6) Uani 1 1 d . . . . .
H4 H -0.1719 0.6497 0.2278 0.058 Uiso 1 1 calc R U . . .
C5 C -0.0946(2) 0.5079(2) 0.32894(19) 0.0403(5) Uani 1 1 d . . . . .
H5 H -0.1721 0.5251 0.3942 0.048 Uiso 1 1 calc R U . . .
C6 C 0.0190(2) 0.40455(19) 0.33469(16) 0.0306(4) Uani 1 1 d . . . . .
C7 C 0.2572(3) 0.4308(3) 0.03352(17) 0.0468(5) Uani 1 1 d . . . . .
H7A H 0.2460 0.4966 -0.0288 0.070 Uiso 1 1 calc R U . . .
H7B H 0.2459 0.3346 0.0222 0.070 Uiso 1 1 calc R U . . .
H7C H 0.3598 0.4431 0.0400 0.070 Uiso 1 1 calc R U . . .
C8 C 0.0110(2) 0.33165(19) 0.44099(16) 0.0305(4) Uani 1 1 d . . . . .
H8 H -0.0702 0.3563 0.5017 0.037 Uiso 1 1 calc R U . . .
C9 C 0.33485(19) -0.12732(18) 0.31356(15) 0.0267(4) Uani 1 1 d . . . . .
C10 C 0.3565(2) -0.2216(2) 0.23763(16) 0.0323(4) Uani 1 1 d . . . . .
C11 C 0.4017(3) -0.3579(2) 0.26409(19) 0.0420(5) Uani 1 1 d . . . . .
H11 H 0.4152 -0.4207 0.2130 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4279(3) -0.4058(2) 0.3630(2) 0.0467(5) Uani 1 1 d . . . . .
H12 H 0.4589 -0.4996 0.3791 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4085(2) -0.3157(2) 0.43645(18) 0.0401(5) Uani 1 1 d . . . . .
H13 H 0.4268 -0.3477 0.5038 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3616(2) -0.17580(19) 0.41465(15) 0.0299(4) Uani 1 1 d . . . . .
C15 C 0.3315(3) -0.1722(2) 0.12939(18) 0.0455(5) Uani 1 1 d . . . . .
H15A H 0.3504 -0.2495 0.0869 0.068 Uiso 1 1 calc R U . . .
H15B H 0.4032 -0.0945 0.0889 0.068 Uiso 1 1 calc R U . . .
H15C H 0.2247 -0.1403 0.1419 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3294(2) -0.0927(2) 0.50109(15) 0.0322(4) Uani 1 1 d . . . . .
H16 H 0.3351 -0.1363 0.5702 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0796(2) 0.1686(2) 0.57603(15) 0.0340(4) Uani 1 1 d . . . . .
H17A H 0.0033 0.0908 0.5968 0.041 Uiso 1 1 calc R U . . .
H17B H 0.0402 0.2378 0.6263 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2360(2) 0.1134(2) 0.58203(15) 0.0352(4) Uani 1 1 d . . . . .
H18A H 0.3070 0.1914 0.5752 0.042 Uiso 1 1 calc R U . . .
H18B H 0.2240 0.0502 0.6519 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5798(2) 0.2895(2) 0.22358(16) 0.0333(4) Uani 1 1 d . . . . .
H19A H 0.6317 0.3771 0.2240 0.040 Uiso 1 1 calc R U . . .
H19B H 0.5198 0.3107 0.1721 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7007(2) 0.1813(2) 0.18478(14) 0.0292(4) Uani 1 1 d . . . . .
C21 C 0.8508(2) 0.1932(2) 0.18743(16) 0.0359(4) Uani 1 1 d . . . . .
H21 H 0.8791 0.2740 0.2097 0.043 Uiso 1 1 calc R U . . .
C22 C 0.9591(2) 0.0912(2) 0.15868(16) 0.0389(5) Uani 1 1 d . . . . .
H22 H 1.0615 0.1022 0.1599 0.047 Uiso 1 1 calc R U . . .
C23 C 0.9173(3) -0.0286(2) 0.12766(17) 0.0429(5) Uani 1 1 d . . . . .
H23 H 0.9911 -0.1003 0.1091 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7677(3) -0.0439(2) 0.12370(16) 0.0415(5) Uani 1 1 d . . . . .
H24 H 0.7387 -0.1255 0.1028 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6628(2) 0.0622(2) 0.15089(15) 0.0369(4) Uani 1 1 d . . . . .
H25 H 0.5619 0.0536 0.1463 0.044 Uiso 1 1 calc R U . . .
N1 N 0.10474(17) 0.23539(16) 0.46132(12) 0.0276(3) Uani 1 1 d . . . . .
N2 N 0.29351(17) 0.03739(17) 0.48966(12) 0.0291(3) Uani 1 1 d . . . . .
O1 O 0.23417(15) 0.27596(14) 0.23453(10) 0.0318(3) Uani 1 1 d . . . . .
O2 O 0.28558(15) 0.00075(12) 0.28668(10) 0.0278(3) Uani 1 1 d . . . . .
O3 O 0.47895(14) 0.24269(13) 0.32837(10) 0.0278(3) Uani 1 1 d . . . . .
Ga1 Ga 0.28931(2) 0.16167(2) 0.34896(2) 0.02313(6) Uani 1 1 d . . . . .


_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
C1 O1 1.312(2) . ?
C1 C6 1.416(3) . ?
C1 C2 1.422(2) . ?
C2 C3 1.390(3) . ?
C2 C7 1.495(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.434(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.291(2) . ?
C8 H8 0.9500 . ?
C9 O2 1.332(2) . ?
C9 C10 1.418(3) . ?
C9 C14 1.423(2) . ?
C10 C11 1.387(3) . ?
C10 C15 1.505(3) . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(3) . ?
C13 H13 0.9500 . ?
C14 C16 1.440(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N2 1.283(2) . ?
C16 H16 0.9500 . ?
C17 N1 1.482(2) . ?
C17 C18 1.524(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N2 1.457(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O3 1.396(2) . ?
C19 C20 1.511(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.391(3) . ?
C20 C25 1.393(3) . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N1 Ga1 2.0360(15) . ?
N2 Ga1 2.0388(14) . ?
O1 Ga1 1.9019(12) . ?
O2 Ga1 1.8764(12) . ?
O3 Ga1 1.8509(12) . ?

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 C1 C6 123.52(16) . . ?
O1 C1 C2 117.49(17) . . ?
C6 C1 C2 118.97(17) . . ?
C3 C2 C1 118.80(19) . . ?
C3 C2 C7 122.25(18) . . ?
C1 C2 C7 118.95(17) . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 119.46(19) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.65(18) . . ?
C1 C6 C8 123.02(16) . . ?
C5 C6 C8 117.33(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 125.61(17) . . ?
N1 C8 H8 117.2 . . ?
C6 C8 H8 117.2 . . ?
O2 C9 C10 117.35(15) . . ?
O2 C9 C14 124.03(16) . . ?
C10 C9 C14 118.58(16) . . ?
C11 C10 C9 119.35(18) . . ?
C11 C10 C15 121.05(18) . . ?
C9 C10 C15 119.60(17) . . ?
C10 C11 C12 122.2(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 118.97(19) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.53(19) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 119.34(18) . . ?
C13 C14 C16 117.55(17) . . ?
C9 C14 C16 122.85(16) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C14 123.41(16) . . ?
N2 C16 H16 118.3 . . ?
C14 C16 H16 118.3 . . ?
N1 C17 C18 106.69(14) . . ?
N1 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
N1 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
N2 C18 C17 104.14(14) . . ?
N2 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
N2 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
O3 C19 C20 111.50(15) . . ?
O3 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
O3 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C25 117.81(18) . . ?
C21 C20 C19 121.21(17) . . ?
C25 C20 C19 120.89(17) . . ?
C22 C21 C20 121.79(19) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.31(19) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.6(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C20 122.00(19) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
C8 N1 C17 119.06(16) . . ?
C8 N1 Ga1 126.15(13) . . ?
C17 N1 Ga1 114.79(11) . . ?
C16 N2 C18 122.47(15) . . ?
C16 N2 Ga1 126.93(13) . . ?
C18 N2 Ga1 110.41(12) . . ?
C1 O1 Ga1 131.00(12) . . ?
C9 O2 Ga1 128.36(11) . . ?
C19 O3 Ga1 121.21(11) . . ?
O3 Ga1 O2 118.58(6) . . ?
O3 Ga1 O1 99.30(6) . . ?
O2 Ga1 O1 91.14(5) . . ?
O3 Ga1 N1 115.65(6) . . ?
O2 Ga1 N1 124.78(6) . . ?
O1 Ga1 N1 89.90(6) . . ?
O3 Ga1 N2 92.21(6) . . ?
O2 Ga1 N2 89.52(6) . . ?
O1 Ga1 N2 166.49(6) . . ?
N1 Ga1 N2 78.69(6) . . ?

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
O1 C1 C2 C3 176.02(17) . . . . ?
C6 C1 C2 C3 -2.5(3) . . . . ?
O1 C1 C2 C7 -2.9(3) . . . . ?
C6 C1 C2 C7 178.55(18) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C7 C2 C3 C4 178.2(2) . . . . ?
C2 C3 C4 C5 2.8(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
O1 C1 C6 C5 -174.86(17) . . . . ?
C2 C1 C6 C5 3.6(3) . . . . ?
O1 C1 C6 C8 4.2(3) . . . . ?
C2 C1 C6 C8 -177.32(16) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C5 C6 C8 179.36(19) . . . . ?
C1 C6 C8 N1 1.2(3) . . . . ?
C5 C6 C8 N1 -179.73(18) . . . . ?
O2 C9 C10 C11 -177.42(17) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
O2 C9 C10 C15 3.1(3) . . . . ?
C14 C9 C10 C15 -179.01(18) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C15 C10 C11 C12 179.0(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C12 C13 C14 C16 174.1(2) . . . . ?
O2 C9 C14 C13 177.67(17) . . . . ?
C10 C9 C14 C13 -0.1(3) . . . . ?
O2 C9 C14 C16 3.6(3) . . . . ?
C10 C9 C14 C16 -174.20(17) . . . . ?
C13 C14 C16 N2 176.43(18) . . . . ?
C9 C14 C16 N2 -9.4(3) . . . . ?
N1 C17 C18 N2 -48.60(19) . . . . ?
O3 C19 C20 C21 -101.5(2) . . . . ?
O3 C19 C20 C25 74.9(2) . . . . ?
C25 C20 C21 C22 -0.5(3) . . . . ?
C19 C20 C21 C22 175.97(18) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C20 -1.8(3) . . . . ?
C21 C20 C25 C24 2.0(3) . . . . ?
C19 C20 C25 C24 -174.52(18) . . . . ?
C6 C8 N1 C17 -179.22(16) . . . . ?
C6 C8 N1 Ga1 0.4(3) . . . . ?
C18 C17 N1 C8 -155.35(17) . . . . ?
C18 C17 N1 Ga1 25.01(18) . . . . ?
C14 C16 N2 C18 169.27(17) . . . . ?
C14 C16 N2 Ga1 -5.2(3) . . . . ?
C17 C18 N2 C16 -122.49(18) . . . . ?
C17 C18 N2 Ga1 52.82(16) . . . . ?
C6 C1 O1 Ga1 -11.5(3) . . . . ?
C2 C1 O1 Ga1 170.02(12) . . . . ?
C10 C9 O2 Ga1 -164.15(12) . . . . ?
C14 C9 O2 Ga1 18.1(2) . . . . ?
C20 C19 O3 Ga1 -96.58(16) . . . . ?
C19 O3 Ga1 O2 58.48(14) . . . . ?
C19 O3 Ga1 O1 -37.96(13) . . . . ?
C19 O3 Ga1 N1 -132.35(13) . . . . ?
C19 O3 Ga1 N2 149.14(13) . . . . ?
C9 O2 Ga1 O3 68.38(15) . . . . ?
C9 O2 Ga1 O1 169.62(15) . . . . ?
C9 O2 Ga1 N1 -99.71(15) . . . . ?
C9 O2 Ga1 N2 -23.88(15) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_sdcf170424
_database_code_depnum_ccdc_archive 'CCDC 1540078'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C37 H47 Ga N2 O3), C H2 Cl2'
_chemical_formula_sum            'C75 H96 Cl2 Ga2 N4 O6'
_chemical_formula_weight         1359.89

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0300(9)
_cell_length_b                   12.2963(9)
_cell_length_c                   13.1541(10)
_cell_angle_alpha                88.949(2)
_cell_angle_beta                 85.029(2)
_cell_angle_gamma                65.474(2)
_cell_volume                     1763.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9395
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.94

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.893
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22031
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.821
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8467
_reflns_number_gt                7061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+1.2736P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8467
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.26001(18) 0.68819(18) 0.34836(16) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.22987(18) 0.77771(18) 0.27184(17) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.2587(2) 0.87437(19) 0.28531(18) 0.0294(5) Uani 1 1 d . . . . .
H3 H 0.2392 0.9336 0.2343 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3147(2) 0.88996(19) 0.36920(19) 0.0301(5) Uani 1 1 d . . . . .
C5 C 0.3424(2) 0.80459(19) 0.44265(18) 0.0285(5) Uani 1 1 d . . . . .
H5 H 0.3806 0.8133 0.5004 0.034 Uiso 1 1 calc R U . . .
C6 C 0.31540(19) 0.70383(18) 0.43427(17) 0.0245(4) Uani 1 1 d . . . . .
C7 C 0.1681(2) 0.7658(2) 0.17804(17) 0.0291(5) Uani 1 1 d . . . . .
C8 C 0.0467(2) 0.7566(2) 0.21212(19) 0.0340(5) Uani 1 1 d . . . . .
H8A H 0.0638 0.6825 0.2496 0.051 Uiso 1 1 calc R U . . .
H8B H 0.0041 0.7562 0.1520 0.051 Uiso 1 1 calc R U . . .
H8C H -0.0052 0.8252 0.2565 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2542(2) 0.6540(2) 0.1142(2) 0.0399(6) Uani 1 1 d . . . . .
H9A H 0.3288 0.6631 0.0888 0.060 Uiso 1 1 calc R U . . .
H9B H 0.2125 0.6446 0.0564 0.060 Uiso 1 1 calc R U . . .
H9C H 0.2760 0.5832 0.1569 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1366(3) 0.8751(2) 0.1095(2) 0.0424(6) Uani 1 1 d . . . . .
H10A H 0.0821 0.9473 0.1488 0.064 Uiso 1 1 calc R U . . .
H10B H 0.0955 0.8652 0.0515 0.064 Uiso 1 1 calc R U . . .
H10C H 0.2121 0.8827 0.0843 0.064 Uiso 1 1 calc R U . . .
C11 C 0.3416(3) 0.9992(2) 0.3781(2) 0.0433(6) Uani 1 1 d . . . . .
H11A H 0.3784 0.9969 0.4422 0.065 Uiso 1 1 calc R U . . .
H11B H 0.2651 1.0716 0.3773 0.065 Uiso 1 1 calc R U . . .
H11C H 0.3988 0.9998 0.3205 0.065 Uiso 1 1 calc R U . . .
C12 C 0.34135(19) 0.62414(19) 0.51961(17) 0.0253(4) Uani 1 1 d . . . . .
H12 H 0.3759 0.6427 0.5754 0.030 Uiso 1 1 calc R U . . .
C13 C 0.11462(18) 0.34395(18) 0.34438(17) 0.0237(4) Uani 1 1 d . . . . .
C14 C 0.0862(2) 0.29358(19) 0.25825(17) 0.0272(4) Uani 1 1 d . . . . .
C15 C 0.0257(2) 0.2203(2) 0.27813(19) 0.0325(5) Uani 1 1 d . . . . .
H15 H 0.0068 0.1865 0.2213 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0099(2) 0.1922(2) 0.3758(2) 0.0343(5) Uani 1 1 d . . . . .
C17 C 0.0188(2) 0.2401(2) 0.45766(19) 0.0310(5) Uani 1 1 d . . . . .
H17 H -0.0045 0.2231 0.5249 0.037 Uiso 1 1 calc R U . . .
C18 C 0.08251(18) 0.31441(19) 0.44374(17) 0.0246(4) Uani 1 1 d . . . . .
C19 C 0.1277(2) 0.3162(2) 0.14922(18) 0.0324(5) Uani 1 1 d . . . . .
C20 C 0.2680(2) 0.2692(3) 0.1352(2) 0.0446(6) Uani 1 1 d . . . . .
H20A H 0.2949 0.3141 0.1806 0.067 Uiso 1 1 calc R U . . .
H20B H 0.2936 0.2792 0.0642 0.067 Uiso 1 1 calc R U . . .
H20C H 0.3049 0.1842 0.1520 0.067 Uiso 1 1 calc R U . . .
C21 C 0.0722(3) 0.4502(2) 0.1261(2) 0.0454(6) Uani 1 1 d . . . . .
H21A H -0.0173 0.4802 0.1290 0.068 Uiso 1 1 calc R U . . .
H21B H 0.1039 0.4626 0.0578 0.068 Uiso 1 1 calc R U . . .
H21C H 0.0944 0.4934 0.1768 0.068 Uiso 1 1 calc R U . . .
C22 C 0.0889(4) 0.2528(3) 0.0685(2) 0.0599(9) Uani 1 1 d . . . . .
H22A H 0.1262 0.1663 0.0792 0.090 Uiso 1 1 calc R U . . .
H22B H 0.1165 0.2698 0.0002 0.090 Uiso 1 1 calc R U . . .
H22C H -0.0006 0.2819 0.0747 0.090 Uiso 1 1 calc R U . . .
C23 C -0.0723(3) 0.1076(3) 0.3875(2) 0.0480(7) Uani 1 1 d . . . . .
H23A H -0.0951 0.1011 0.4600 0.072 Uiso 1 1 calc R U . . .
H23B H -0.0160 0.0286 0.3597 0.072 Uiso 1 1 calc R U . . .
H23C H -0.1462 0.1384 0.3504 0.072 Uiso 1 1 calc R U . . .
C24 C 0.11752(19) 0.35178(19) 0.53462(17) 0.0255(4) Uani 1 1 d . . . . .
H24 H 0.0842 0.3356 0.5982 0.031 Uiso 1 1 calc R U . . .
C25 C 0.34192(19) 0.45229(18) 0.61331(16) 0.0237(4) Uani 1 1 d . . . . .
H25 H 0.4083 0.3729 0.5910 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3804(2) 0.4919(2) 0.70784(18) 0.0321(5) Uani 1 1 d . . . . .
H26A H 0.3155 0.5690 0.7343 0.038 Uiso 1 1 calc R U . . .
H26B H 0.4566 0.5032 0.6905 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4018(2) 0.3965(3) 0.7888(2) 0.0405(6) Uani 1 1 d . . . . .
H27A H 0.4242 0.4228 0.8515 0.049 Uiso 1 1 calc R U . . .
H27B H 0.4708 0.3212 0.7637 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2871(3) 0.3737(3) 0.8137(2) 0.0465(7) Uani 1 1 d . . . . .
H28A H 0.2211 0.4465 0.8463 0.056 Uiso 1 1 calc R U . . .
H28B H 0.3052 0.3082 0.8632 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2419(2) 0.3403(2) 0.71915(19) 0.0370(6) Uani 1 1 d . . . . .
H29A H 0.3026 0.2616 0.6918 0.044 Uiso 1 1 calc R U . . .
H29B H 0.1636 0.3335 0.7382 0.044 Uiso 1 1 calc R U . . .
C30 C 0.22271(19) 0.43390(19) 0.63705(16) 0.0244(4) Uani 1 1 d . . . . .
H30 H 0.1563 0.5112 0.6640 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4443(2) 0.2258(2) 0.36278(18) 0.0323(5) Uani 1 1 d . . . . .
H31A H 0.3727 0.2223 0.3335 0.039 Uiso 1 1 calc R U . . .
H31B H 0.4546 0.1839 0.4287 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5586(2) 0.1630(2) 0.29036(18) 0.0310(5) Uani 1 1 d . . . . .
C33 C 0.5935(3) 0.2274(2) 0.2169(2) 0.0411(6) Uani 1 1 d . . . . .
H33 H 0.5452 0.3106 0.2111 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6986(3) 0.1708(3) 0.1518(2) 0.0518(7) Uani 1 1 d . . . . .
H34 H 0.7237 0.2166 0.1037 0.062 Uiso 1 1 calc R U . . .
C35 C 0.7663(3) 0.0509(3) 0.1556(2) 0.0521(7) Uani 1 1 d . . . . .
H35 H 0.8364 0.0124 0.1088 0.062 Uiso 1 1 calc R U . . .
C36 C 0.7317(3) -0.0143(3) 0.2288(3) 0.0545(8) Uani 1 1 d . . . . .
H36 H 0.7787 -0.0981 0.2321 0.065 Uiso 1 1 calc R U . . .
C37 C 0.6315(2) 0.0399(2) 0.2957(2) 0.0435(6) Uani 1 1 d . . . . .
H37 H 0.6106 -0.0058 0.3466 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5449(5) 0.0024(8) 0.0366(7) 0.093(4) Uani 0.5 1 d . . P . .
H38A H 0.6327 -0.0522 0.0369 0.112 Uiso 0.5 1 calc R U P . .
H38B H 0.5275 0.0625 0.0917 0.112 Uiso 0.5 1 calc R U P . .
N1 N 0.18977(15) 0.40512(15) 0.53782(13) 0.0222(3) Uani 1 1 d . . . . .
N2 N 0.32067(16) 0.52965(15) 0.52481(13) 0.0229(4) Uani 1 1 d . . . . .
O1 O 0.23238(15) 0.59576(13) 0.33679(12) 0.0292(3) Uani 1 1 d . . . . .
O2 O 0.16805(14) 0.41813(14) 0.32904(11) 0.0277(3) Uani 1 1 d . . . . .
O3 O 0.42343(13) 0.34057(15) 0.37889(13) 0.0326(4) Uani 1 1 d . . . . .
Ga1 Ga 0.26700(2) 0.45729(2) 0.41254(2) 0.02100(8) Uani 1 1 d . . . . .
Cl1 Cl 0.53143(15) 0.07682(12) -0.07353(13) 0.1188(5) Uani 1 1 d . . . . .


_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
C1 O1 1.324(2) . ?
C1 C6 1.415(3) . ?
C1 C2 1.431(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.534(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(3) . ?
C4 C11 1.516(3) . ?
C5 C6 1.414(3) . ?
C5 H5 0.9500 . ?
C6 C12 1.444(3) . ?
C7 C10 1.536(3) . ?
C7 C8 1.540(3) . ?
C7 C9 1.541(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.285(3) . ?
C12 H12 0.9500 . ?
C13 O2 1.320(3) . ?
C13 C18 1.415(3) . ?
C13 C14 1.433(3) . ?
C14 C15 1.383(3) . ?
C14 C19 1.536(3) . ?
C15 C16 1.402(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(3) . ?
C16 C23 1.514(3) . ?
C17 C18 1.418(3) . ?
C17 H17 0.9500 . ?
C18 C24 1.444(3) . ?
C19 C20 1.535(4) . ?
C19 C21 1.536(4) . ?
C19 C22 1.540(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N1 1.292(3) . ?
C24 H24 0.9500 . ?
C25 N2 1.461(3) . ?
C25 C26 1.519(3) . ?
C25 C30 1.547(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.525(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.526(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.527(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N1 1.486(3) . ?
C30 H30 1.0000 . ?
C31 O3 1.345(3) . ?
C31 C32 1.521(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.383(4) . ?
C32 C37 1.403(3) . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.359(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.357(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 Cl1 1.636(10) 2_655 ?
C38 Cl1 1.683(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
N1 Ga1 2.0447(18) . ?
N2 Ga1 2.0198(18) . ?
O1 Ga1 1.8672(15) . ?
O2 Ga1 1.8914(15) . ?
O3 Ga1 1.8530(16) . ?
Cl1 C38 1.636(10) 2_655 ?

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 C1 C6 122.91(19) . . ?
O1 C1 C2 118.58(19) . . ?
C6 C1 C2 118.49(19) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C7 121.59(19) . . ?
C1 C2 C7 120.49(19) . . ?
C2 C3 C4 124.0(2) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C11 121.7(2) . . ?
C3 C4 C11 120.4(2) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C12 116.24(19) . . ?
C1 C6 C12 123.28(19) . . ?
C2 C7 C10 111.84(19) . . ?
C2 C7 C8 109.85(18) . . ?
C10 C7 C8 106.9(2) . . ?
C2 C7 C9 109.93(19) . . ?
C10 C7 C9 108.2(2) . . ?
C8 C7 C9 110.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 124.1(2) . . ?
N2 C12 H12 117.9 . . ?
C6 C12 H12 117.9 . . ?
O2 C13 C18 121.78(19) . . ?
O2 C13 C14 119.26(19) . . ?
C18 C13 C14 118.95(19) . . ?
C15 C14 C13 117.2(2) . . ?
C15 C14 C19 122.2(2) . . ?
C13 C14 C19 120.54(19) . . ?
C14 C15 C16 124.9(2) . . ?
C14 C15 H15 117.5 . . ?
C16 C15 H15 117.5 . . ?
C17 C16 C15 117.4(2) . . ?
C17 C16 C23 122.7(2) . . ?
C15 C16 C23 119.9(2) . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 120.4(2) . . ?
C13 C18 C24 122.79(19) . . ?
C17 C18 C24 116.8(2) . . ?
C20 C19 C21 108.4(2) . . ?
C20 C19 C14 110.28(19) . . ?
C21 C19 C14 111.1(2) . . ?
C20 C19 C22 107.5(2) . . ?
C21 C19 C22 107.4(2) . . ?
C14 C19 C22 112.0(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C18 126.3(2) . . ?
N1 C24 H24 116.8 . . ?
C18 C24 H24 116.8 . . ?
N2 C25 C26 117.79(18) . . ?
N2 C25 C30 105.55(16) . . ?
C26 C25 C30 111.55(18) . . ?
N2 C25 H25 107.1 . . ?
C26 C25 H25 107.1 . . ?
C30 C25 H25 107.1 . . ?
C25 C26 C27 108.92(19) . . ?
C25 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 C28 111.0(2) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 112.5(2) . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 111.0(2) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N1 C30 C29 115.68(18) . . ?
N1 C30 C25 106.24(16) . . ?
C29 C30 C25 109.61(17) . . ?
N1 C30 H30 108.4 . . ?
C29 C30 H30 108.4 . . ?
C25 C30 H30 108.4 . . ?
O3 C31 C32 110.95(19) . . ?
O3 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
O3 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C37 118.1(2) . . ?
C33 C32 C31 120.1(2) . . ?
C37 C32 C31 121.8(2) . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 120.9(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C32 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
Cl1 C38 Cl1 125.2(3) 2_655 . ?
Cl1 C38 H38A 106.0 2_655 . ?
Cl1 C38 H38A 106.0 . . ?
Cl1 C38 H38B 106.0 2_655 . ?
Cl1 C38 H38B 106.0 . . ?
H38A C38 H38B 106.3 . . ?
C24 N1 C30 120.79(18) . . ?
C24 N1 Ga1 124.70(15) . . ?
C30 N1 Ga1 114.51(13) . . ?
C12 N2 C25 123.89(18) . . ?
C12 N2 Ga1 126.82(15) . . ?
C25 N2 Ga1 109.16(13) . . ?
C1 O1 Ga1 131.33(14) . . ?
C13 O2 Ga1 130.41(14) . . ?
C31 O3 Ga1 121.77(14) . . ?
O3 Ga1 O1 112.83(7) . . ?
O3 Ga1 O2 103.71(7) . . ?
O1 Ga1 O2 87.90(7) . . ?
O3 Ga1 N2 93.61(7) . . ?
O1 Ga1 N2 90.03(7) . . ?
O2 Ga1 N2 161.96(7) . . ?
O3 Ga1 N1 109.08(7) . . ?
O1 Ga1 N1 137.37(7) . . ?
O2 Ga1 N1 89.64(7) . . ?
N2 Ga1 N1 79.81(7) . . ?
C38 Cl1 C38 54.8(3) 2_655 . ?

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
O1 C1 C2 C3 179.62(19) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
O1 C1 C2 C7 -0.6(3) . . . . ?
C6 C1 C2 C7 -179.15(19) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C7 C2 C3 C4 179.9(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 C11 -179.4(2) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C11 C4 C5 C6 179.2(2) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C12 -176.0(2) . . . . ?
O1 C1 C6 C5 -179.8(2) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
O1 C1 C6 C12 -3.2(3) . . . . ?
C2 C1 C6 C12 175.2(2) . . . . ?
C3 C2 C7 C10 -3.9(3) . . . . ?
C1 C2 C7 C10 176.3(2) . . . . ?
C3 C2 C7 C8 -122.5(2) . . . . ?
C1 C2 C7 C8 57.8(3) . . . . ?
C3 C2 C7 C9 116.3(2) . . . . ?
C1 C2 C7 C9 -63.4(3) . . . . ?
C5 C6 C12 N2 179.0(2) . . . . ?
C1 C6 C12 N2 2.3(3) . . . . ?
O2 C13 C14 C15 -177.38(19) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
O2 C13 C14 C19 5.5(3) . . . . ?
C18 C13 C14 C19 -175.6(2) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C19 C14 C15 C16 177.2(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C14 C15 C16 C23 -178.1(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C23 C16 C17 C18 176.9(2) . . . . ?
O2 C13 C18 C17 176.27(19) . . . . ?
C14 C13 C18 C17 -2.6(3) . . . . ?
O2 C13 C18 C24 -7.1(3) . . . . ?
C14 C13 C18 C24 174.07(19) . . . . ?
C16 C17 C18 C13 2.0(3) . . . . ?
C16 C17 C18 C24 -174.8(2) . . . . ?
C15 C14 C19 C20 -117.2(2) . . . . ?
C13 C14 C19 C20 59.7(3) . . . . ?
C15 C14 C19 C21 122.5(2) . . . . ?
C13 C14 C19 C21 -60.5(3) . . . . ?
C15 C14 C19 C22 2.4(3) . . . . ?
C13 C14 C19 C22 179.3(2) . . . . ?
C13 C18 C24 N1 -6.9(3) . . . . ?
C17 C18 C24 N1 169.9(2) . . . . ?
N2 C25 C26 C27 -178.02(19) . . . . ?
C30 C25 C26 C27 59.7(2) . . . . ?
C25 C26 C27 C28 -57.3(3) . . . . ?
C26 C27 C28 C29 55.5(3) . . . . ?
C27 C28 C29 C30 -54.1(3) . . . . ?
C28 C29 C30 N1 174.56(19) . . . . ?
C28 C29 C30 C25 54.5(3) . . . . ?
N2 C25 C30 N1 46.5(2) . . . . ?
C26 C25 C30 N1 175.60(17) . . . . ?
N2 C25 C30 C29 172.18(18) . . . . ?
C26 C25 C30 C29 -58.8(2) . . . . ?
O3 C31 C32 C33 -29.3(3) . . . . ?
O3 C31 C32 C37 150.5(2) . . . . ?
C37 C32 C33 C34 -0.8(4) . . . . ?
C31 C32 C33 C34 179.0(3) . . . . ?
C32 C33 C34 C35 2.9(5) . . . . ?
C33 C34 C35 C36 -2.6(5) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C32 1.9(5) . . . . ?
C33 C32 C37 C36 -1.6(4) . . . . ?
C31 C32 C37 C36 178.6(3) . . . . ?
C18 C24 N1 C30 -177.23(19) . . . . ?
C18 C24 N1 Ga1 3.0(3) . . . . ?
C29 C30 N1 C24 37.8(3) . . . . ?
C25 C30 N1 C24 159.68(18) . . . . ?
C29 C30 N1 Ga1 -142.43(16) . . . . ?
C25 C30 N1 Ga1 -20.56(19) . . . . ?
C6 C12 N2 C25 -177.11(19) . . . . ?
C6 C12 N2 Ga1 7.6(3) . . . . ?
C26 C25 N2 C12 5.4(3) . . . . ?
C30 C25 N2 C12 130.7(2) . . . . ?
C26 C25 N2 Ga1 -178.63(15) . . . . ?
C30 C25 N2 Ga1 -53.34(17) . . . . ?
C6 C1 O1 Ga1 -7.0(3) . . . . ?
C2 C1 O1 Ga1 174.50(15) . . . . ?
C18 C13 O2 Ga1 25.7(3) . . . . ?
C14 C13 O2 Ga1 -155.44(15) . . . . ?
C32 C31 O3 Ga1 152.67(15) . . . . ?
C31 O3 Ga1 O1 -133.62(17) . . . . ?
C31 O3 Ga1 O2 -40.08(18) . . . . ?
C31 O3 Ga1 N2 134.82(17) . . . . ?
C31 O3 Ga1 N1 54.37(18) . . . . ?
C1 O1 Ga1 O3 -81.7(2) . . . . ?
C1 O1 Ga1 O2 174.27(19) . . . . ?
C1 O1 Ga1 N2 12.20(19) . . . . ?
C1 O1 Ga1 N1 87.1(2) . . . . ?
C13 O2 Ga1 O3 86.32(18) . . . . ?
C13 O2 Ga1 O1 -160.68(18) . . . . ?
C13 O2 Ga1 N2 -77.0(3) . . . . ?
C13 O2 Ga1 N1 -23.25(18) . . . . ?
Cl1 C38 Cl1 C38 0.002(0) 2_655 . . 2_655 ?

_refine_diff_density_max         1.070
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_sdcf140528
_database_code_depnum_ccdc_archive 'CCDC 1540081'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 Ga2 N4 O5, 2(C6 H6)'
_chemical_formula_sum            'C64 H80 Ga2 N4 O5'
_chemical_formula_weight         1124.76

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5412(8)
_cell_length_b                   15.0572(9)
_cell_length_c                   15.8683(10)
_cell_angle_alpha                102.211(2)
_cell_angle_beta                 101.1130(10)
_cell_angle_gamma                110.361(2)
_cell_volume                     3046.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6180
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.86

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.934
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35454
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.372
_diffrn_reflns_theta_max         28.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14646
_reflns_number_gt                9284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14646
_refine_ls_number_parameters     704
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0430(2) 0.1392(3) 0.4389(2) 0.0525(10) Uani 1 1 d . . . . .
H1A H -0.0813 0.1205 0.4821 0.063 Uiso 1 1 calc R U . . .
H1B H -0.0931 0.1236 0.3802 0.063 Uiso 1 1 calc R U . . .
C2 C 0.0255(3) 0.2480(3) 0.4729(2) 0.0538(10) Uani 1 1 d . . . . .
H2A H 0.0468 0.2716 0.4232 0.065 Uiso 1 1 calc R U . . .
H2B H -0.0107 0.2867 0.4986 0.065 Uiso 1 1 calc R U . . .
C3 C -0.0170(2) -0.0031(3) 0.3725(2) 0.0467(9) Uani 1 1 d . . . . .
H3 H -0.0877 -0.0285 0.3407 0.056 Uiso 1 1 calc R U . . .
C4 C 0.0347(2) -0.0664(2) 0.3523(2) 0.0394(8) Uani 1 1 d . . . . .
C5 C 0.1378(2) -0.0414(2) 0.4017(2) 0.0346(7) Uani 1 1 d . . . . .
C6 C 0.1855(2) -0.1056(2) 0.3744(2) 0.0346(7) Uani 1 1 d . . . . .
C7 C 0.1289(2) -0.1900(2) 0.3013(2) 0.0440(8) Uani 1 1 d . . . . .
H7 H 0.1612 -0.2328 0.2832 0.053 Uiso 1 1 calc R U . . .
C8 C 0.0269(2) -0.2167(2) 0.2520(2) 0.0497(9) Uani 1 1 d . . . . .
C9 C -0.0178(2) -0.1542(3) 0.2792(2) 0.0506(9) Uani 1 1 d . . . . .
H9 H -0.0869 -0.1704 0.2478 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2977(2) -0.0799(2) 0.4240(2) 0.0373(7) Uani 1 1 d . . . . .
C11 C 0.3659(2) 0.0205(2) 0.4160(2) 0.0495(9) Uani 1 1 d . . . . .
H11A H 0.4374 0.0383 0.4484 0.074 Uiso 1 1 calc R U . . .
H11B H 0.3440 0.0719 0.4422 0.074 Uiso 1 1 calc R U . . .
H11C H 0.3596 0.0150 0.3523 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3097(2) -0.0744(3) 0.5230(2) 0.0488(9) Uani 1 1 d . . . . .
H12A H 0.2679 -0.1394 0.5272 0.073 Uiso 1 1 calc R U . . .
H12B H 0.2871 -0.0245 0.5513 0.073 Uiso 1 1 calc R U . . .
H12C H 0.3819 -0.0558 0.5541 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3358(3) -0.1573(3) 0.3839(3) 0.0620(11) Uani 1 1 d . . . . .
H13A H 0.4075 -0.1376 0.4173 0.093 Uiso 1 1 calc R U . . .
H13B H 0.3307 -0.1617 0.3205 0.093 Uiso 1 1 calc R U . . .
H13C H 0.2937 -0.2222 0.3880 0.093 Uiso 1 1 calc R U . . .
C14 C -0.0274(3) -0.3091(3) 0.1713(3) 0.0696(12) Uani 1 1 d . . . . .
H14A H -0.0986 -0.3183 0.1474 0.104 Uiso 1 1 calc R U . . .
H14B H -0.0264 -0.3670 0.1897 0.104 Uiso 1 1 calc R U . . .
H14C H 0.0076 -0.3017 0.1247 0.104 Uiso 1 1 calc R U . . .
C15 C 0.1513(2) 0.3281(3) 0.6173(2) 0.0448(8) Uani 1 1 d . . . . .
H15 H 0.1197 0.3736 0.6264 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2366(2) 0.3418(2) 0.6893(2) 0.0376(7) Uani 1 1 d . . . . .
C17 C 0.2821(2) 0.2721(2) 0.6880(2) 0.0351(7) Uani 1 1 d . . . . .
C18 C 0.3576(2) 0.2863(2) 0.7675(2) 0.0363(7) Uani 1 1 d . . . . .
C19 C 0.3885(2) 0.3723(2) 0.8378(2) 0.0426(8) Uani 1 1 d . . . . .
H19 H 0.4413 0.3835 0.8896 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3480(2) 0.4445(3) 0.8386(2) 0.0452(8) Uani 1 1 d . . . . .
C21 C 0.2710(2) 0.4263(2) 0.7647(2) 0.0433(8) Uani 1 1 d . . . . .
H21 H 0.2394 0.4719 0.7639 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4003(2) 0.2077(2) 0.7775(2) 0.0362(7) Uani 1 1 d . . . . .
C23 C 0.4568(2) 0.1902(3) 0.7074(2) 0.0449(8) Uani 1 1 d . . . . .
H23A H 0.4094 0.1670 0.6467 0.067 Uiso 1 1 calc R U . . .
H23B H 0.4829 0.1398 0.7159 0.067 Uiso 1 1 calc R U . . .
H23C H 0.5142 0.2524 0.7149 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4761(3) 0.2372(3) 0.8703(2) 0.0558(10) Uani 1 1 d . . . . .
H24A H 0.5355 0.2984 0.8787 0.084 Uiso 1 1 calc R U . . .
H24B H 0.4989 0.1838 0.8744 0.084 Uiso 1 1 calc R U . . .
H24C H 0.4426 0.2484 0.9170 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3113(2) 0.1085(3) 0.7653(3) 0.0540(9) Uani 1 1 d . . . . .
H25A H 0.2729 0.1191 0.8081 0.081 Uiso 1 1 calc R U . . .
H25B H 0.3390 0.0599 0.7765 0.081 Uiso 1 1 calc R U . . .
H25C H 0.2656 0.0834 0.7037 0.081 Uiso 1 1 calc R U . . .
C26 C 0.3883(3) 0.5367(3) 0.9191(3) 0.0653(11) Uani 1 1 d . . . . .
H26A H 0.4590 0.5786 0.9238 0.098 Uiso 1 1 calc R U . . .
H26B H 0.3866 0.5172 0.9742 0.098 Uiso 1 1 calc R U . . .
H26C H 0.3454 0.5739 0.9115 0.098 Uiso 1 1 calc R U . . .
C27 C 0.4881(2) 0.2944(2) 0.5299(2) 0.0379(7) Uani 1 1 d . . . . .
H27A H 0.5548 0.2885 0.5388 0.046 Uiso 1 1 calc R U . . .
H27B H 0.4404 0.2404 0.5466 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5018(2) 0.3953(2) 0.5877(2) 0.0354(7) Uani 1 1 d . . . . .
H28A H 0.5041 0.3942 0.6502 0.042 Uiso 1 1 calc R U . . .
H28B H 0.5671 0.4472 0.5892 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4716(2) 0.2425(2) 0.3731(2) 0.0365(7) Uani 1 1 d . . . . .
H29 H 0.5197 0.2148 0.3889 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4321(2) 0.2310(2) 0.2795(2) 0.0362(7) Uani 1 1 d . . . . .
C31 C 0.3724(2) 0.2814(2) 0.2494(2) 0.0336(7) Uani 1 1 d . . . . .
C32 C 0.3467(2) 0.2744(2) 0.1561(2) 0.0380(7) Uani 1 1 d . . . . .
C33 C 0.3761(3) 0.2129(3) 0.0990(2) 0.0561(10) Uani 1 1 d . . . . .
H33 H 0.3569 0.2063 0.0366 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4319(3) 0.1603(3) 0.1271(3) 0.0657(11) Uani 1 1 d . . . . .
C35 C 0.4604(3) 0.1712(3) 0.2168(3) 0.0556(10) Uani 1 1 d . . . . .
H35 H 0.5003 0.1378 0.2380 0.067 Uiso 1 1 calc R U . . .
C36 C 0.2878(2) 0.3323(2) 0.1199(2) 0.0380(7) Uani 1 1 d . . . . .
C37 C 0.3504(2) 0.4442(2) 0.1670(2) 0.0449(8) Uani 1 1 d . . . . .
H37A H 0.3619 0.4578 0.2322 0.067 Uiso 1 1 calc R U . . .
H37B H 0.3127 0.4814 0.1449 0.067 Uiso 1 1 calc R U . . .
H37C H 0.4166 0.4647 0.1540 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1823(2) 0.2998(3) 0.1362(2) 0.0489(8) Uani 1 1 d . . . . .
H38A H 0.1425 0.2288 0.1046 0.073 Uiso 1 1 calc R U . . .
H38B H 0.1461 0.3378 0.1134 0.073 Uiso 1 1 calc R U . . .
H38C H 0.1908 0.3119 0.2009 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2720(3) 0.3163(3) 0.0181(2) 0.0566(10) Uani 1 1 d . . . . .
H39A H 0.3388 0.3408 0.0066 0.085 Uiso 1 1 calc R U . . .
H39B H 0.2325 0.3528 -0.0026 0.085 Uiso 1 1 calc R U . . .
H39C H 0.2346 0.2453 -0.0146 0.085 Uiso 1 1 calc R U . . .
C40 C 0.4610(5) 0.0944(4) 0.0595(3) 0.110(2) Uani 1 1 d . . . . .
H40A H 0.5134 0.1362 0.0375 0.166 Uiso 1 1 calc R U . . .
H40B H 0.4002 0.0508 0.0087 0.166 Uiso 1 1 calc R U . . .
H40C H 0.4881 0.0540 0.0889 0.166 Uiso 1 1 calc R U . . .
C41 C 0.3970(2) 0.4847(2) 0.5989(2) 0.0335(7) Uani 1 1 d . . . . .
H41 H 0.4382 0.5130 0.6599 0.040 Uiso 1 1 calc R U . . .
C42 C 0.3202(2) 0.5213(2) 0.57151(19) 0.0300(6) Uani 1 1 d . . . . .
C43 C 0.25936(19) 0.4910(2) 0.48111(19) 0.0284(6) Uani 1 1 d . . . . .
C44 C 0.1899(2) 0.5368(2) 0.4592(2) 0.0346(7) Uani 1 1 d . . . . .
C45 C 0.1863(2) 0.6068(2) 0.5295(2) 0.0443(8) Uani 1 1 d . . . . .
H45 H 0.1400 0.6367 0.5156 0.053 Uiso 1 1 calc R U . . .
C46 C 0.2455(2) 0.6368(2) 0.6194(2) 0.0456(8) Uani 1 1 d . . . . .
C47 C 0.3122(2) 0.5935(2) 0.6385(2) 0.0402(7) Uani 1 1 d . . . . .
H47 H 0.3543 0.6128 0.6986 0.048 Uiso 1 1 calc R U . . .
C48 C 0.1256(2) 0.5111(2) 0.3619(2) 0.0384(7) Uani 1 1 d . . . . .
C49 C 0.1974(3) 0.5413(2) 0.3037(2) 0.0469(8) Uani 1 1 d . . . . .
H49A H 0.2422 0.6122 0.3293 0.070 Uiso 1 1 calc R U . . .
H49B H 0.1564 0.5285 0.2422 0.070 Uiso 1 1 calc R U . . .
H49C H 0.2392 0.5024 0.3024 0.070 Uiso 1 1 calc R U . . .
C50 C 0.0575(2) 0.4001(2) 0.3230(2) 0.0484(9) Uani 1 1 d . . . . .
H50A H 0.1003 0.3622 0.3257 0.073 Uiso 1 1 calc R U . . .
H50B H 0.0192 0.3854 0.2602 0.073 Uiso 1 1 calc R U . . .
H50C H 0.0094 0.3813 0.3581 0.073 Uiso 1 1 calc R U . . .
C51 C 0.0541(3) 0.5656(3) 0.3552(3) 0.0606(10) Uani 1 1 d . . . . .
H51A H 0.0079 0.5475 0.3921 0.091 Uiso 1 1 calc R U . . .
H51B H 0.0137 0.5465 0.2922 0.091 Uiso 1 1 calc R U . . .
H51C H 0.0950 0.6375 0.3769 0.091 Uiso 1 1 calc R U . . .
C52 C 0.2373(3) 0.7157(3) 0.6911(3) 0.0712(12) Uani 1 1 d . . . . .
H52A H 0.2843 0.7270 0.7494 0.107 Uiso 1 1 calc R U . . .
H52B H 0.1669 0.6935 0.6950 0.107 Uiso 1 1 calc R U . . .
H52C H 0.2555 0.7778 0.6751 0.107 Uiso 1 1 calc R U . . .
C53 C 0.1091(7) 0.7107(8) -0.0374(6) 0.181(4) Uani 1 1 d D U . . .
H53 H 0.0645 0.7241 -0.0802 0.217 Uiso 1 1 calc R U . . .
C54 C 0.0976(9) 0.6163(9) -0.0462(7) 0.229(5) Uani 1 1 d D U . . .
H54 H 0.0501 0.5648 -0.0986 0.275 Uiso 1 1 calc R U . . .
C55 C 0.1537(8) 0.5937(8) 0.0194(7) 0.190(4) Uani 1 1 d D U . . .
H55 H 0.1435 0.5269 0.0155 0.228 Uiso 1 1 calc R U . . .
C56 C 0.2253(6) 0.6720(8) 0.0909(6) 0.166(3) Uani 1 1 d D U . . .
H56 H 0.2648 0.6591 0.1382 0.199 Uiso 1 1 calc R U . . .
C57 C 0.2407(7) 0.7677(8) 0.0955(6) 0.173(4) Uani 1 1 d D U . . .
H57 H 0.2925 0.8211 0.1442 0.207 Uiso 1 1 calc R U . . .
C58 C 0.1828(7) 0.7862(8) 0.0313(6) 0.204(4) Uani 1 1 d D U . . .
H58 H 0.1936 0.8528 0.0341 0.245 Uiso 1 1 calc R U . . .
C59 C 0.0312(11) 0.1134(8) 0.2217(5) 0.128(8) Uani 0.75 1 d . . P A 1
H59 H 0.0835 0.1592 0.2747 0.153 Uiso 0.75 1 calc R U P A 1
C60 C -0.0584(9) 0.1230(7) 0.1955(7) 0.122(4) Uani 0.75 1 d . . P A 1
H60 H -0.0693 0.1761 0.2302 0.147 Uiso 0.75 1 calc R U P A 1
C61 C -0.1304(9) 0.0589(9) 0.1223(8) 0.159(5) Uani 0.75 1 d . . P A 1
H61 H -0.1926 0.0666 0.1042 0.191 Uiso 0.75 1 calc R U P A 1
C62 C -0.1165(15) -0.0194(11) 0.0713(8) 0.171(9) Uani 0.75 1 d . . P A 1
H62 H -0.1701 -0.0644 0.0188 0.205 Uiso 0.75 1 calc R U P A 1
C63 C -0.033(2) -0.0342(16) 0.0923(8) 0.174(8) Uani 0.75 1 d . . P A 1
H63 H -0.0241 -0.0889 0.0575 0.208 Uiso 0.75 1 calc R U P A 1
C64 C 0.0447(9) 0.0365(9) 0.1702(9) 0.142(4) Uani 0.75 1 d . . P A 1
H64 H 0.1079 0.0303 0.1873 0.170 Uiso 0.75 1 calc R U P A 1
C59B C 0.047(2) 0.1100(16) 0.2226(17) 0.14(2) Uiso 0.25 1 d DG . P B 2
H59B H 0.0614 0.1686 0.2688 0.168 Uiso 0.25 1 calc R U P B 2
C60B C -0.0467(17) 0.063(2) 0.156(2) 0.131(11) Uiso 0.25 1 d DG . P B 2
H60B H -0.0970 0.0898 0.1575 0.157 Uiso 0.25 1 calc R U P B 2
C61B C -0.0671(14) -0.023(2) 0.0889(19) 0.17(4) Uiso 0.25 1 d DG . P B 2
H61B H -0.1315 -0.0548 0.0437 0.206 Uiso 0.25 1 calc R U P B 2
C62B C 0.0065(18) -0.0617(17) 0.0874(14) 0.25(4) Uiso 0.25 1 d DG . P B 2
H62B H -0.0075 -0.1204 0.0412 0.304 Uiso 0.25 1 calc R U P B 2
C63B C 0.1006(14) -0.0149(13) 0.1535(12) 0.097(7) Uiso 0.25 1 d DG . P B 2
H63B H 0.1509 -0.0415 0.1525 0.117 Uiso 0.25 1 calc R U P B 2
C64B C 0.1210(13) 0.0710(13) 0.2211(12) 0.097(7) Uiso 0.25 1 d DG . P B 2
H64B H 0.1854 0.1030 0.2663 0.116 Uiso 0.25 1 calc R U P B 2
N1 N 0.02155(17) 0.0837(2) 0.42863(18) 0.0377(6) Uani 1 1 d . . . . .
N2 N 0.11456(19) 0.2596(2) 0.54201(18) 0.0417(7) Uani 1 1 d . . . . .
N3 N 0.44659(16) 0.28720(17) 0.43657(16) 0.0304(5) Uani 1 1 d . . . . .
N4 N 0.41487(16) 0.41774(16) 0.54879(15) 0.0288(5) Uani 1 1 d . . . . .
O1 O 0.18735(13) 0.03762(14) 0.47341(14) 0.0343(5) Uani 1 1 d . . . . .
O2 O 0.25429(15) 0.19352(16) 0.61630(13) 0.0376(5) Uani 1 1 d . . . . .
O3 O 0.34336(14) 0.33727(14) 0.30559(12) 0.0318(4) Uani 1 1 d . . . . .
O4 O 0.26734(14) 0.42562(14) 0.41634(12) 0.0308(4) Uani 1 1 d . . . . .
O5 O 0.22951(13) 0.21870(14) 0.41942(13) 0.0315(4) Uani 1 1 d . . . . .
Ga1 Ga 0.17425(2) 0.16097(2) 0.49540(2) 0.02779(9) Uani 1 1 d . . . . .
Ga2 Ga 0.32697(2) 0.33075(2) 0.42024(2) 0.02360(8) Uani 1 1 d . . . . .


_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
C1 N1 1.467(4) . ?
C1 C2 1.501(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.458(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.274(4) . ?
C3 C4 1.427(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.408(5) . ?
C4 C5 1.426(4) . ?
C5 O1 1.321(3) . ?
C5 C6 1.416(4) . ?
C6 C7 1.386(4) . ?
C6 C10 1.539(4) . ?
C7 C8 1.407(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.362(5) . ?
C8 C14 1.514(5) . ?
C9 H9 0.9500 . ?
C10 C12 1.528(4) . ?
C10 C13 1.531(4) . ?
C10 C11 1.539(4) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.274(4) . ?
C15 C16 1.437(4) . ?
C15 H15 0.9500 . ?
C16 C21 1.409(4) . ?
C16 C17 1.421(4) . ?
C17 O2 1.334(3) . ?
C17 C18 1.425(4) . ?
C18 C19 1.385(4) . ?
C18 C22 1.536(4) . ?
C19 C20 1.403(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.360(4) . ?
C20 C26 1.516(5) . ?
C21 H21 0.9500 . ?
C22 C24 1.529(4) . ?
C22 C23 1.537(4) . ?
C22 C25 1.543(4) . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.453(4) . ?
C27 C28 1.523(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N4 1.476(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N3 1.274(4) . ?
C29 C30 1.436(4) . ?
C29 H29 0.9500 . ?
C30 C35 1.415(4) . ?
C30 C31 1.418(4) . ?
C31 O3 1.326(3) . ?
C31 C32 1.427(4) . ?
C32 C33 1.390(4) . ?
C32 C36 1.538(4) . ?
C33 C34 1.394(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(5) . ?
C34 C40 1.527(5) . ?
C35 H35 0.9500 . ?
C36 C38 1.531(4) . ?
C36 C37 1.537(4) . ?
C36 C39 1.541(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N4 1.280(3) . ?
C41 C42 1.443(4) . ?
C41 H41 0.9500 . ?
C42 C47 1.405(4) . ?
C42 C43 1.415(4) . ?
C43 O4 1.318(3) . ?
C43 C44 1.437(4) . ?
C44 C45 1.386(4) . ?
C44 C48 1.531(4) . ?
C45 C46 1.401(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(4) . ?
C46 C52 1.516(4) . ?
C47 H47 0.9500 . ?
C48 C50 1.527(4) . ?
C48 C51 1.534(4) . ?
C48 C49 1.540(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.344(9) . ?
C53 C58 1.344(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.364(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.333(9) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.357(16) . ?
C59 C64 1.366(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.315(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.38(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.31(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.414(16) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C59B C60B 1.3900 . ?
C59B C64B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
N1 Ga1 2.045(2) . ?
N2 Ga1 2.046(2) . ?
N3 Ga2 2.053(2) . ?
N4 Ga2 2.052(2) . ?
O1 Ga1 1.8987(19) . ?
O2 Ga1 1.9025(19) . ?
O3 Ga2 1.8980(19) . ?
O4 Ga2 1.9169(17) . ?
O5 Ga2 1.7818(18) . ?
O5 Ga1 1.7849(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.1(2) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 106.6(3) . . ?
N2 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
N2 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
N1 C3 C4 126.9(3) . . ?
N1 C3 H3 116.5 . . ?
C4 C3 H3 116.5 . . ?
C9 C4 C5 119.9(3) . . ?
C9 C4 C3 118.1(3) . . ?
C5 C4 C3 122.0(3) . . ?
O1 C5 C6 120.1(2) . . ?
O1 C5 C4 121.3(3) . . ?
C6 C5 C4 118.5(3) . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 C10 121.6(3) . . ?
C5 C6 C10 120.3(3) . . ?
C6 C7 C8 124.4(3) . . ?
C6 C7 H7 117.8 . . ?
C8 C7 H7 117.8 . . ?
C9 C8 C7 116.8(3) . . ?
C9 C8 C14 122.8(3) . . ?
C7 C8 C14 120.4(3) . . ?
C8 C9 C4 122.4(3) . . ?
C8 C9 H9 118.8 . . ?
C4 C9 H9 118.8 . . ?
C12 C10 C13 107.2(3) . . ?
C12 C10 C11 110.4(3) . . ?
C13 C10 C11 107.6(3) . . ?
C12 C10 C6 110.4(3) . . ?
C13 C10 C6 112.5(3) . . ?
C11 C10 C6 108.7(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 125.1(3) . . ?
N2 C15 H15 117.5 . . ?
C16 C15 H15 117.5 . . ?
C21 C16 C17 120.6(3) . . ?
C21 C16 C15 116.7(3) . . ?
C17 C16 C15 122.6(3) . . ?
O2 C17 C16 122.1(3) . . ?
O2 C17 C18 119.8(3) . . ?
C16 C17 C18 118.1(3) . . ?
C19 C18 C17 117.3(3) . . ?
C19 C18 C22 120.6(3) . . ?
C17 C18 C22 122.0(3) . . ?
C18 C19 C20 125.2(3) . . ?
C18 C19 H19 117.4 . . ?
C20 C19 H19 117.4 . . ?
C21 C20 C19 116.6(3) . . ?
C21 C20 C26 122.6(3) . . ?
C19 C20 C26 120.8(3) . . ?
C20 C21 C16 121.9(3) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C24 C22 C18 112.4(3) . . ?
C24 C22 C23 106.9(2) . . ?
C18 C22 C23 111.9(2) . . ?
C24 C22 C25 107.5(3) . . ?
C18 C22 C25 109.5(2) . . ?
C23 C22 C25 108.6(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 107.2(2) . . ?
N3 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
N3 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
N4 C28 C27 108.7(2) . . ?
N4 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
N4 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.3 . . ?
N3 C29 C30 124.4(3) . . ?
N3 C29 H29 117.8 . . ?
C30 C29 H29 117.8 . . ?
C35 C30 C31 120.0(3) . . ?
C35 C30 C29 117.3(3) . . ?
C31 C30 C29 122.6(3) . . ?
O3 C31 C30 122.1(3) . . ?
O3 C31 C32 119.4(3) . . ?
C30 C31 C32 118.5(3) . . ?
C33 C32 C31 117.6(3) . . ?
C33 C32 C36 121.3(3) . . ?
C31 C32 C36 121.2(3) . . ?
C32 C33 C34 124.6(3) . . ?
C32 C33 H33 117.7 . . ?
C34 C33 H33 117.7 . . ?
C35 C34 C33 117.4(3) . . ?
C35 C34 C40 121.7(4) . . ?
C33 C34 C40 120.9(4) . . ?
C34 C35 C30 121.8(3) . . ?
C34 C35 H35 119.1 . . ?
C30 C35 H35 119.1 . . ?
C38 C36 C37 110.2(3) . . ?
C38 C36 C32 110.5(3) . . ?
C37 C36 C32 109.1(2) . . ?
C38 C36 C39 108.2(3) . . ?
C37 C36 C39 106.7(3) . . ?
C32 C36 C39 112.0(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C42 126.2(3) . . ?
N4 C41 H41 116.9 . . ?
C42 C41 H41 116.9 . . ?
C47 C42 C43 120.8(3) . . ?
C47 C42 C41 116.6(3) . . ?
C43 C42 C41 122.5(2) . . ?
O4 C43 C42 122.2(2) . . ?
O4 C43 C44 119.3(2) . . ?
C42 C43 C44 118.4(2) . . ?
C45 C44 C43 116.9(3) . . ?
C45 C44 C48 122.0(3) . . ?
C43 C44 C48 121.1(2) . . ?
C44 C45 C46 125.2(3) . . ?
C44 C45 H45 117.4 . . ?
C46 C45 H45 117.4 . . ?
C47 C46 C45 116.8(3) . . ?
C47 C46 C52 122.0(3) . . ?
C45 C46 C52 121.1(3) . . ?
C46 C47 C42 121.7(3) . . ?
C46 C47 H47 119.1 . . ?
C42 C47 H47 119.1 . . ?
C50 C48 C44 111.3(2) . . ?
C50 C48 C51 106.7(3) . . ?
C44 C48 C51 111.9(3) . . ?
C50 C48 C49 109.3(3) . . ?
C44 C48 C49 109.3(2) . . ?
C51 C48 C49 108.3(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 120.8(10) . . ?
C54 C53 H53 119.6 . . ?
C58 C53 H53 119.6 . . ?
C53 C54 C55 120.8(10) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C56 116.9(10) . . ?
C54 C55 H55 121.5 . . ?
C56 C55 H55 121.5 . . ?
C57 C56 C55 121.3(10) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C58 C57 C56 119.7(10) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C53 120.1(10) . . ?
C57 C58 H58 119.9 . . ?
C53 C58 H58 119.9 . . ?
C60 C59 C64 118.5(10) . . ?
C60 C59 H59 120.8 . . ?
C64 C59 H59 120.8 . . ?
C61 C60 C59 120.2(14) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 120.9(15) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C63 C62 C61 122.7(14) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C62 C63 C64 116(3) . . ?
C62 C63 H63 122.2 . . ?
C64 C63 H63 122.2 . . ?
C59 C64 C63 122(2) . . ?
C59 C64 H64 118.9 . . ?
C63 C64 H64 118.9 . . ?
C60B C59B C64B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C64B C59B H59B 120.0 . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C60B C61B C62B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B C59B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C59B C64B H64B 120.0 . . ?
C3 N1 C1 119.4(3) . . ?
C3 N1 Ga1 124.2(2) . . ?
C1 N1 Ga1 115.9(2) . . ?
C15 N2 C2 122.2(3) . . ?
C15 N2 Ga1 127.1(2) . . ?
C2 N2 Ga1 110.4(2) . . ?
C29 N3 C27 121.5(2) . . ?
C29 N3 Ga2 125.5(2) . . ?
C27 N3 Ga2 111.80(17) . . ?
C41 N4 C28 118.1(2) . . ?
C41 N4 Ga2 125.65(19) . . ?
C28 N4 Ga2 116.12(17) . . ?
C5 O1 Ga1 127.95(17) . . ?
C17 O2 Ga1 131.56(18) . . ?
C31 O3 Ga2 128.89(18) . . ?
C43 O4 Ga2 131.42(17) . . ?
Ga2 O5 Ga1 140.23(11) . . ?
O5 Ga1 O1 105.23(9) . . ?
O5 Ga1 O2 119.95(9) . . ?
O1 Ga1 O2 87.47(8) . . ?
O5 Ga1 N1 105.50(9) . . ?
O1 Ga1 N1 87.97(9) . . ?
O2 Ga1 N1 133.89(9) . . ?
O5 Ga1 N2 98.25(10) . . ?
O1 Ga1 N2 155.21(10) . . ?
O2 Ga1 N2 87.66(9) . . ?
N1 Ga1 N2 78.06(11) . . ?
O5 Ga2 O3 115.14(9) . . ?
O5 Ga2 O4 107.42(8) . . ?
O3 Ga2 O4 86.74(8) . . ?
O5 Ga2 N4 111.83(9) . . ?
O3 Ga2 N4 132.16(9) . . ?
O4 Ga2 N4 87.77(8) . . ?
O5 Ga2 N3 97.83(9) . . ?
O3 Ga2 N3 86.85(8) . . ?
O4 Ga2 N3 154.30(9) . . ?
N4 Ga2 N3 78.28(9) . . ?

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
N1 C1 C2 N2 -42.3(3) . . . . ?
N1 C3 C4 C9 -171.4(3) . . . . ?
N1 C3 C4 C5 6.5(5) . . . . ?
C9 C4 C5 O1 -176.4(3) . . . . ?
C3 C4 C5 O1 5.7(4) . . . . ?
C9 C4 C5 C6 1.2(4) . . . . ?
C3 C4 C5 C6 -176.7(3) . . . . ?
O1 C5 C6 C7 177.1(3) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
O1 C5 C6 C10 -4.1(4) . . . . ?
C4 C5 C6 C10 178.1(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C10 C6 C7 C8 -178.7(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C6 C7 C8 C14 178.2(3) . . . . ?
C7 C8 C9 C4 0.7(5) . . . . ?
C14 C8 C9 C4 -177.5(3) . . . . ?
C5 C4 C9 C8 -1.3(5) . . . . ?
C3 C4 C9 C8 176.7(3) . . . . ?
C7 C6 C10 C12 -120.3(3) . . . . ?
C5 C6 C10 C12 61.0(4) . . . . ?
C7 C6 C10 C13 -0.5(4) . . . . ?
C5 C6 C10 C13 -179.2(3) . . . . ?
C7 C6 C10 C11 118.5(3) . . . . ?
C5 C6 C10 C11 -60.2(4) . . . . ?
N2 C15 C16 C21 175.3(3) . . . . ?
N2 C15 C16 C17 -7.7(5) . . . . ?
C21 C16 C17 O2 -177.2(3) . . . . ?
C15 C16 C17 O2 5.9(4) . . . . ?
C21 C16 C17 C18 4.7(4) . . . . ?
C15 C16 C17 C18 -172.2(3) . . . . ?
O2 C17 C18 C19 175.9(3) . . . . ?
C16 C17 C18 C19 -5.9(4) . . . . ?
O2 C17 C18 C22 -6.9(4) . . . . ?
C16 C17 C18 C22 171.3(3) . . . . ?
C17 C18 C19 C20 3.1(5) . . . . ?
C22 C18 C19 C20 -174.2(3) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C18 C19 C20 C26 -179.4(3) . . . . ?
C19 C20 C21 C16 -2.9(5) . . . . ?
C26 C20 C21 C16 178.0(3) . . . . ?
C17 C16 C21 C20 -0.2(5) . . . . ?
C15 C16 C21 C20 176.9(3) . . . . ?
C19 C18 C22 C24 0.1(4) . . . . ?
C17 C18 C22 C24 -177.0(3) . . . . ?
C19 C18 C22 C23 -120.2(3) . . . . ?
C17 C18 C22 C23 62.7(3) . . . . ?
C19 C18 C22 C25 119.5(3) . . . . ?
C17 C18 C22 C25 -57.6(4) . . . . ?
N3 C27 C28 N4 38.1(3) . . . . ?
N3 C29 C30 C35 -174.2(3) . . . . ?
N3 C29 C30 C31 9.7(5) . . . . ?
C35 C30 C31 O3 179.3(3) . . . . ?
C29 C30 C31 O3 -4.6(4) . . . . ?
C35 C30 C31 C32 -3.3(4) . . . . ?
C29 C30 C31 C32 172.8(3) . . . . ?
O3 C31 C32 C33 -178.3(3) . . . . ?
C30 C31 C32 C33 4.2(4) . . . . ?
O3 C31 C32 C36 1.2(4) . . . . ?
C30 C31 C32 C36 -176.2(3) . . . . ?
C31 C32 C33 C34 -2.3(5) . . . . ?
C36 C32 C33 C34 178.2(3) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C32 C33 C34 C40 -179.9(4) . . . . ?
C33 C34 C35 C30 1.9(6) . . . . ?
C40 C34 C35 C30 -179.0(4) . . . . ?
C31 C30 C35 C34 0.1(5) . . . . ?
C29 C30 C35 C34 -176.1(4) . . . . ?
C33 C32 C36 C38 118.2(3) . . . . ?
C31 C32 C36 C38 -61.3(4) . . . . ?
C33 C32 C36 C37 -120.5(3) . . . . ?
C31 C32 C36 C37 60.0(4) . . . . ?
C33 C32 C36 C39 -2.5(4) . . . . ?
C31 C32 C36 C39 178.0(3) . . . . ?
N4 C41 C42 C47 178.5(3) . . . . ?
N4 C41 C42 C43 -5.1(4) . . . . ?
C47 C42 C43 O4 177.9(3) . . . . ?
C41 C42 C43 O4 1.6(4) . . . . ?
C47 C42 C43 C44 0.6(4) . . . . ?
C41 C42 C43 C44 -175.6(3) . . . . ?
O4 C43 C44 C45 -178.5(3) . . . . ?
C42 C43 C44 C45 -1.2(4) . . . . ?
O4 C43 C44 C48 -0.2(4) . . . . ?
C42 C43 C44 C48 177.1(3) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
C48 C44 C45 C46 -177.5(3) . . . . ?
C44 C45 C46 C47 0.3(5) . . . . ?
C44 C45 C46 C52 178.7(3) . . . . ?
C45 C46 C47 C42 -0.9(5) . . . . ?
C52 C46 C47 C42 -179.3(3) . . . . ?
C43 C42 C47 C46 0.4(5) . . . . ?
C41 C42 C47 C46 176.9(3) . . . . ?
C45 C44 C48 C50 -123.4(3) . . . . ?
C43 C44 C48 C50 58.4(4) . . . . ?
C45 C44 C48 C51 -4.1(4) . . . . ?
C43 C44 C48 C51 177.6(3) . . . . ?
C45 C44 C48 C49 115.8(3) . . . . ?
C43 C44 C48 C49 -62.4(3) . . . . ?
C58 C53 C54 C55 7(2) . . . . ?
C53 C54 C55 C56 -3.6(18) . . . . ?
C54 C55 C56 C57 -1.0(15) . . . . ?
C55 C56 C57 C58 2.7(16) . . . . ?
C56 C57 C58 C53 0.4(16) . . . . ?
C54 C53 C58 C57 -5.0(18) . . . . ?
C64 C59 C60 C61 0.3(12) . . . . ?
C59 C60 C61 C62 0.6(14) . . . . ?
C60 C61 C62 C63 -0.1(19) . . . . ?
C61 C62 C63 C64 -1(2) . . . . ?
C60 C59 C64 C63 -1.6(12) . . . . ?
C62 C63 C64 C59 2.0(16) . . . . ?
C64B C59B C60B C61B 0.0 . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C59B 0.0 . . . . ?
C60B C59B C64B C63B 0.0 . . . . ?
C4 C3 N1 C1 178.4(3) . . . . ?
C4 C3 N1 Ga1 6.8(5) . . . . ?
C2 C1 N1 C3 -154.6(3) . . . . ?
C2 C1 N1 Ga1 17.6(3) . . . . ?
C16 C15 N2 C2 177.9(3) . . . . ?
C16 C15 N2 Ga1 -7.8(5) . . . . ?
C1 C2 N2 C15 -135.0(3) . . . . ?
C1 C2 N2 Ga1 49.9(3) . . . . ?
C30 C29 N3 C27 178.7(3) . . . . ?
C30 C29 N3 Ga2 11.8(4) . . . . ?
C28 C27 N3 C29 144.8(3) . . . . ?
C28 C27 N3 Ga2 -46.7(3) . . . . ?
C42 C41 N4 C28 175.8(3) . . . . ?
C42 C41 N4 Ga2 -8.6(4) . . . . ?
C27 C28 N4 C41 161.7(3) . . . . ?
C27 C28 N4 Ga2 -14.3(3) . . . . ?
C6 C5 O1 Ga1 149.5(2) . . . . ?
C4 C5 O1 Ga1 -32.9(4) . . . . ?
C16 C17 O2 Ga1 12.9(4) . . . . ?
C18 C17 O2 Ga1 -168.99(19) . . . . ?
C30 C31 O3 Ga2 -24.2(4) . . . . ?
C32 C31 O3 Ga2 158.4(2) . . . . ?
C42 C43 O4 Ga2 17.4(4) . . . . ?
C44 C43 O4 Ga2 -165.35(19) . . . . ?
Ga2 O5 Ga1 O1 -123.64(16) . . . . ?
Ga2 O5 Ga1 O2 -27.7(2) . . . . ?
Ga2 O5 Ga1 N1 144.22(17) . . . . ?
Ga2 O5 Ga1 N2 64.40(18) . . . . ?
C5 O1 Ga1 O5 -70.3(2) . . . . ?
C5 O1 Ga1 O2 169.3(2) . . . . ?
C5 O1 Ga1 N1 35.2(2) . . . . ?
C5 O1 Ga1 N2 90.4(3) . . . . ?
Ga1 O5 Ga2 O3 178.66(14) . . . . ?
Ga1 O5 Ga2 O4 -86.67(17) . . . . ?
Ga1 O5 Ga2 N4 8.0(2) . . . . ?
Ga1 O5 Ga2 N3 88.48(18) . . . . ?
C31 O3 Ga2 O5 -63.9(2) . . . . ?
C31 O3 Ga2 O4 -171.6(2) . . . . ?
C31 O3 Ga2 N4 104.4(2) . . . . ?
C31 O3 Ga2 N3 33.3(2) . . . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_sdcf140312
_database_code_depnum_ccdc_archive 'CCDC 1540080'
_audit_update_record             
;
2017-03-24 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 Cl Ga N2 O2, C H Cl3'
_chemical_formula_sum            'C31 H41 Cl4 Ga N2 O2'
_chemical_formula_weight         685.18

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0150(7)
_cell_length_b                   12.1751(7)
_cell_length_c                   13.6371(8)
_cell_angle_alpha                110.6840(10)
_cell_angle_beta                 93.9330(10)
_cell_angle_gamma                115.8630(10)
_cell_volume                     1619.56(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4442
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.94

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.210
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22238
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.655
_diffrn_reflns_theta_max         28.025
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7802
_reflns_number_gt                5545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+0.2313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7802
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0969(2) 0.9956(2) 0.66280(18) 0.0181(5) Uani 1 1 d . . . . .
C2 C -0.1180(2) 1.0817(2) 0.75301(18) 0.0187(5) Uani 1 1 d . . . . .
C3 C -0.2018(2) 1.1251(2) 0.72892(19) 0.0215(5) Uani 1 1 d . . . . .
H3 H -0.2161 1.1832 0.7881 0.026 Uiso 1 1 calc R U . . .
C4 C -0.2661(2) 1.0891(2) 0.62401(19) 0.0226(5) Uani 1 1 d . . . . .
C5 C -0.2479(2) 1.0029(2) 0.53817(19) 0.0226(5) Uani 1 1 d . . . . .
H5 H -0.2912 0.9764 0.4660 0.027 Uiso 1 1 calc R U . . .
C6 C -0.1653(2) 0.9532(2) 0.55624(18) 0.0177(5) Uani 1 1 d . . . . .
C7 C -0.0613(2) 1.1138(2) 0.87049(18) 0.0220(5) Uani 1 1 d . . . . .
C8 C -0.1210(2) 0.9806(2) 0.8832(2) 0.0313(6) Uani 1 1 d . . . . .
H8A H -0.0945 0.9196 0.8364 0.047 Uiso 1 1 calc R U . . .
H8B H -0.2147 0.9383 0.8622 0.047 Uiso 1 1 calc R U . . .
H8C H -0.0918 0.9994 0.9591 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0857(2) 1.1779(2) 0.9004(2) 0.0297(6) Uani 1 1 d . . . . .
H9A H 0.1102 1.1174 0.8500 0.045 Uiso 1 1 calc R U . . .
H9B H 0.1164 1.1927 0.9748 0.045 Uiso 1 1 calc R U . . .
H9C H 0.1241 1.2645 0.8953 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0937(3) 1.2112(3) 0.9533(2) 0.0340(6) Uani 1 1 d . . . . .
H10A H -0.0536 1.2314 1.0270 0.051 Uiso 1 1 calc R U . . .
H10B H -0.1870 1.1695 0.9417 0.051 Uiso 1 1 calc R U . . .
H10C H -0.0615 1.2950 0.9439 0.051 Uiso 1 1 calc R U . . .
C11 C -0.3565(2) 1.1419(2) 0.6083(2) 0.0325(6) Uani 1 1 d . . . . .
H11A H -0.3920 1.1096 0.5305 0.049 Uiso 1 1 calc R U . . .
H11B H -0.3092 1.2408 0.6427 0.049 Uiso 1 1 calc R U . . .
H11C H -0.4265 1.1094 0.6417 0.049 Uiso 1 1 calc R U . . .
C12 C -0.1596(2) 0.8565(2) 0.46146(19) 0.0202(5) Uani 1 1 d . . . . .
H12 H -0.2018 0.8419 0.3929 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2542(2) 0.8509(2) 0.66747(18) 0.0192(5) Uani 1 1 d . . . . .
C14 C 0.3731(2) 0.9336(2) 0.74855(18) 0.0188(5) Uani 1 1 d . . . . .
C15 C 0.4640(2) 0.8914(2) 0.7383(2) 0.0242(5) Uani 1 1 d . . . . .
H15 H 0.5434 0.9456 0.7925 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4457(2) 0.7740(2) 0.6528(2) 0.0238(5) Uani 1 1 d . . . . .
C17 C 0.3320(2) 0.6970(2) 0.57482(19) 0.0221(5) Uani 1 1 d . . . . .
H17 H 0.3178 0.6173 0.5158 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2344(2) 0.7331(2) 0.57972(19) 0.0197(5) Uani 1 1 d . . . . .
C19 C 0.3974(2) 1.0621(2) 0.84580(19) 0.0218(5) Uani 1 1 d . . . . .
C20 C 0.3823(2) 1.1596(2) 0.8053(2) 0.0260(5) Uani 1 1 d . . . . .
H20A H 0.4022 1.2428 0.8678 0.039 Uiso 1 1 calc R U . . .
H20B H 0.2939 1.1168 0.7622 0.039 Uiso 1 1 calc R U . . .
H20C H 0.4413 1.1812 0.7602 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3017(2) 1.0230(2) 0.9131(2) 0.0306(6) Uani 1 1 d . . . . .
H21A H 0.3149 0.9648 0.9415 0.046 Uiso 1 1 calc R U . . .
H21B H 0.2139 0.9745 0.8669 0.046 Uiso 1 1 calc R U . . .
H21C H 0.3152 1.1048 0.9738 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5330(2) 1.1389(2) 0.9204(2) 0.0352(6) Uani 1 1 d . . . . .
H22A H 0.5471 1.0798 0.9470 0.053 Uiso 1 1 calc R U . . .
H22B H 0.5434 1.2180 0.9822 0.053 Uiso 1 1 calc R U . . .
H22C H 0.5956 1.1683 0.8799 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5501(2) 0.7352(2) 0.6486(2) 0.0362(7) Uani 1 1 d . . . . .
H23A H 0.5231 0.6537 0.5818 0.054 Uiso 1 1 calc R U . . .
H23B H 0.5651 0.7178 0.7118 0.054 Uiso 1 1 calc R U . . .
H23C H 0.6294 0.8092 0.6495 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1225(2) 0.6501(2) 0.48952(19) 0.0212(5) Uani 1 1 d . . . . .
H24 H 0.1215 0.5782 0.4308 0.025 Uiso 1 1 calc R U . . .
C25 C -0.1053(2) 0.6889(2) 0.35692(18) 0.0216(5) Uani 1 1 d . . . . .
H25 H -0.0306 0.7377 0.3316 0.026 Uiso 1 1 calc R U . . .
C26 C -0.2260(2) 0.6164(2) 0.26478(19) 0.0284(6) Uani 1 1 d . . . . .
H26A H -0.2354 0.6829 0.2444 0.034 Uiso 1 1 calc R U . . .
H26B H -0.3019 0.5712 0.2893 0.034 Uiso 1 1 calc R U . . .
C27 C -0.2195(3) 0.5118(2) 0.1661(2) 0.0339(6) Uani 1 1 d . . . . .
H27A H -0.3008 0.4623 0.1086 0.041 Uiso 1 1 calc R U . . .
H27B H -0.1491 0.5584 0.1370 0.041 Uiso 1 1 calc R U . . .
C28 C -0.1968(2) 0.4115(2) 0.1945(2) 0.0312(6) Uani 1 1 d . . . . .
H28A H -0.2711 0.3584 0.2168 0.037 Uiso 1 1 calc R U . . .
H28B H -0.1890 0.3481 0.1295 0.037 Uiso 1 1 calc R U . . .
C29 C -0.0755(2) 0.4844(2) 0.28609(19) 0.0261(5) Uani 1 1 d . . . . .
H29A H -0.0642 0.4183 0.3056 0.031 Uiso 1 1 calc R U . . .
H29B H -0.0001 0.5319 0.2620 0.031 Uiso 1 1 calc R U . . .
C30 C -0.0851(2) 0.5853(2) 0.38428(18) 0.0199(5) Uani 1 1 d . . . . .
H30 H -0.1627 0.5337 0.4053 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6566(3) 0.5321(3) 0.8019(2) 0.0446(7) Uani 1 1 d . . . . .
H31 H 0.7152 0.6141 0.7925 0.054 Uiso 1 1 calc R U . . .
N1 N -0.10252(17) 0.78744(16) 0.46067(14) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.02290(17) 0.66531(17) 0.48163(15) 0.0198(4) Uani 1 1 d . . . . .
Ga1 Ga -0.00487(2) 0.80305(2) 0.59671(2) 0.01787(7) Uani 1 1 d . . . . .
O1 O -0.01141(14) 0.95885(14) 0.68101(12) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.16493(14) 0.88873(14) 0.67594(13) 0.0234(4) Uani 1 1 d . . . . .
Cl1 Cl -0.14176(6) 0.66095(6) 0.65390(5) 0.03454(16) Uani 1 1 d . . . . .
Cl2 Cl 0.74961(9) 0.47520(9) 0.85060(7) 0.0719(3) Uani 1 1 d . . . . .
Cl3 Cl 0.54817(7) 0.40901(7) 0.67537(6) 0.04625(19) Uani 1 1 d . . . . .
Cl4 Cl 0.57488(9) 0.57703(10) 0.89610(8) 0.0879(4) Uani 1 1 d . . . . .


_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
C1 O1 1.327(2) . ?
C1 C6 1.411(3) . ?
C1 C2 1.428(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.536(3) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 C11 1.520(3) . ?
C5 C6 1.418(3) . ?
C5 H5 0.9500 . ?
C6 C12 1.438(3) . ?
C7 C10 1.533(3) . ?
C7 C9 1.538(3) . ?
C7 C8 1.542(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N1 1.294(2) . ?
C12 H12 0.9500 . ?
C13 O2 1.337(2) . ?
C13 C18 1.412(3) . ?
C13 C14 1.421(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.540(3) . ?
C15 C16 1.401(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.362(3) . ?
C16 C23 1.519(3) . ?
C17 C18 1.419(3) . ?
C17 H17 0.9500 . ?
C18 C24 1.433(3) . ?
C19 C22 1.529(3) . ?
C19 C21 1.539(3) . ?
C19 C20 1.545(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N2 1.291(3) . ?
C24 H24 0.9500 . ?
C25 N1 1.484(3) . ?
C25 C26 1.520(3) . ?
C25 C30 1.541(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.527(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.525(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.520(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.516(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N2 1.464(3) . ?
C30 H30 1.0000 . ?
C31 Cl4 1.748(3) . ?
C31 Cl2 1.752(3) . ?
C31 Cl3 1.756(3) . ?
C31 H31 1.0000 . ?
N1 Ga1 2.0278(18) . ?
N2 Ga1 2.0217(17) . ?
Ga1 O2 1.8608(15) . ?
Ga1 O1 1.8783(13) . ?
Ga1 Cl1 2.2255(6) . ?

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 C1 C6 121.25(18) . . ?
O1 C1 C2 119.14(19) . . ?
C6 C1 C2 119.60(17) . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 C7 121.51(19) . . ?
C1 C2 C7 121.52(17) . . ?
C2 C3 C4 124.6(2) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C5 C4 C3 118.04(19) . . ?
C5 C4 C11 122.3(2) . . ?
C3 C4 C11 119.6(2) . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.28(19) . . ?
C1 C6 C12 123.41(17) . . ?
C5 C6 C12 116.3(2) . . ?
C10 C7 C2 112.04(17) . . ?
C10 C7 C9 107.05(19) . . ?
C2 C7 C9 112.83(19) . . ?
C10 C7 C8 107.7(2) . . ?
C2 C7 C8 107.81(18) . . ?
C9 C7 C8 109.31(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C6 126.2(2) . . ?
N1 C12 H12 116.9 . . ?
C6 C12 H12 116.9 . . ?
O2 C13 C18 122.0(2) . . ?
O2 C13 C14 118.51(18) . . ?
C18 C13 C14 119.52(18) . . ?
C15 C14 C13 117.4(2) . . ?
C15 C14 C19 121.8(2) . . ?
C13 C14 C19 120.84(17) . . ?
C14 C15 C16 124.1(2) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C17 C16 C15 117.85(19) . . ?
C17 C16 C23 121.7(2) . . ?
C15 C16 C23 120.4(2) . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 119.8(2) . . ?
C13 C18 C24 123.41(18) . . ?
C17 C18 C24 116.72(19) . . ?
C22 C19 C21 108.2(2) . . ?
C22 C19 C14 112.19(18) . . ?
C21 C19 C14 109.35(18) . . ?
C22 C19 C20 106.88(19) . . ?
C21 C19 C20 110.06(18) . . ?
C14 C19 C20 110.16(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C18 125.23(19) . . ?
N2 C24 H24 117.4 . . ?
C18 C24 H24 117.4 . . ?
N1 C25 C26 116.19(17) . . ?
N1 C25 C30 106.21(17) . . ?
C26 C25 C30 109.92(17) . . ?
N1 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C30 C25 H25 108.1 . . ?
C25 C26 C27 110.54(18) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 111.8(2) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 110.77(19) . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C28 109.60(18) . . ?
C30 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
N2 C30 C29 117.73(17) . . ?
N2 C30 C25 105.44(16) . . ?
C29 C30 C25 111.49(18) . . ?
N2 C30 H30 107.2 . . ?
C29 C30 H30 107.2 . . ?
C25 C30 H30 107.2 . . ?
Cl4 C31 Cl2 110.13(17) . . ?
Cl4 C31 Cl3 110.54(16) . . ?
Cl2 C31 Cl3 111.07(13) . . ?
Cl4 C31 H31 108.3 . . ?
Cl2 C31 H31 108.3 . . ?
Cl3 C31 H31 108.3 . . ?
C12 N1 C25 121.03(18) . . ?
C12 N1 Ga1 123.90(15) . . ?
C25 N1 Ga1 115.07(12) . . ?
C24 N2 C30 123.50(18) . . ?
C24 N2 Ga1 125.89(16) . . ?
C30 N2 Ga1 110.59(12) . . ?
O2 Ga1 O1 88.27(6) . . ?
O2 Ga1 N2 90.16(7) . . ?
O1 Ga1 N2 163.84(7) . . ?
O2 Ga1 N1 137.70(7) . . ?
O1 Ga1 N1 90.51(6) . . ?
N2 Ga1 N1 79.89(7) . . ?
O2 Ga1 Cl1 113.39(5) . . ?
O1 Ga1 Cl1 98.81(5) . . ?
N2 Ga1 Cl1 96.57(5) . . ?
N1 Ga1 Cl1 108.58(5) . . ?
C1 O1 Ga1 129.15(14) . . ?
C13 O2 Ga1 131.86(14) . . ?

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
O1 C1 C2 C3 175.50(18) . . . . ?
C6 C1 C2 C3 -3.4(3) . . . . ?
O1 C1 C2 C7 -10.2(3) . . . . ?
C6 C1 C2 C7 170.9(2) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C7 C2 C3 C4 -173.7(2) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C2 C3 C4 C11 179.3(2) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C11 C4 C5 C6 -178.4(2) . . . . ?
O1 C1 C6 C5 -174.60(19) . . . . ?
C2 C1 C6 C5 4.3(3) . . . . ?
O1 C1 C6 C12 7.3(3) . . . . ?
C2 C1 C6 C12 -173.77(19) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
C4 C5 C6 C12 175.9(2) . . . . ?
C3 C2 C7 C10 -7.5(3) . . . . ?
C1 C2 C7 C10 178.4(2) . . . . ?
C3 C2 C7 C9 -128.4(2) . . . . ?
C1 C2 C7 C9 57.5(3) . . . . ?
C3 C2 C7 C8 110.8(2) . . . . ?
C1 C2 C7 C8 -63.3(3) . . . . ?
C1 C6 C12 N1 6.6(4) . . . . ?
C5 C6 C12 N1 -171.5(2) . . . . ?
O2 C13 C14 C15 179.53(19) . . . . ?
C18 C13 C14 C15 -1.6(3) . . . . ?
O2 C13 C14 C19 1.7(3) . . . . ?
C18 C13 C14 C19 -179.49(19) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C19 C14 C15 C16 178.5(2) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C14 C15 C16 C23 -179.6(2) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C23 C16 C17 C18 179.4(2) . . . . ?
O2 C13 C18 C17 -179.67(19) . . . . ?
C14 C13 C18 C17 1.5(3) . . . . ?
O2 C13 C18 C24 4.4(3) . . . . ?
C14 C13 C18 C24 -174.4(2) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C16 C17 C18 C24 175.7(2) . . . . ?
C15 C14 C19 C22 4.6(3) . . . . ?
C13 C14 C19 C22 -177.6(2) . . . . ?
C15 C14 C19 C21 -115.3(2) . . . . ?
C13 C14 C19 C21 62.4(2) . . . . ?
C15 C14 C19 C20 123.6(2) . . . . ?
C13 C14 C19 C20 -58.7(3) . . . . ?
C13 C18 C24 N2 -6.2(3) . . . . ?
C17 C18 C24 N2 177.7(2) . . . . ?
N1 C25 C26 C27 -176.20(18) . . . . ?
C30 C25 C26 C27 -55.6(3) . . . . ?
C25 C26 C27 C28 55.8(3) . . . . ?
C26 C27 C28 C29 -56.5(3) . . . . ?
C27 C28 C29 C30 57.0(3) . . . . ?
C28 C29 C30 N2 179.60(18) . . . . ?
C28 C29 C30 C25 -58.4(2) . . . . ?
N1 C25 C30 N2 -46.7(2) . . . . ?
C26 C25 C30 N2 -173.13(18) . . . . ?
N1 C25 C30 C29 -175.53(18) . . . . ?
C26 C25 C30 C29 58.0(2) . . . . ?
C6 C12 N1 C25 179.1(2) . . . . ?
C6 C12 N1 Ga1 -0.7(3) . . . . ?
C26 C25 N1 C12 -32.7(3) . . . . ?
C30 C25 N1 C12 -155.25(19) . . . . ?
C26 C25 N1 Ga1 147.11(15) . . . . ?
C30 C25 N1 Ga1 24.5(2) . . . . ?
C18 C24 N2 C30 174.79(19) . . . . ?
C18 C24 N2 Ga1 -3.3(3) . . . . ?
C29 C30 N2 C24 -3.1(3) . . . . ?
C25 C30 N2 C24 -128.2(2) . . . . ?
C29 C30 N2 Ga1 175.19(15) . . . . ?
C25 C30 N2 Ga1 50.13(19) . . . . ?
C6 C1 O1 Ga1 -28.0(3) . . . . ?
C2 C1 O1 Ga1 153.08(15) . . . . ?
O2 Ga1 O1 C1 164.32(18) . . . . ?
N2 Ga1 O1 C1 79.7(3) . . . . ?
N1 Ga1 O1 C1 26.62(18) . . . . ?
Cl1 Ga1 O1 C1 -82.28(17) . . . . ?
C18 C13 O2 Ga1 7.9(3) . . . . ?
C14 C13 O2 Ga1 -173.30(14) . . . . ?
O1 Ga1 O2 C13 -176.67(18) . . . . ?
N2 Ga1 O2 C13 -12.76(18) . . . . ?
N1 Ga1 O2 C13 -87.82(19) . . . . ?
Cl1 Ga1 O2 C13 84.47(18) . . . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_sdfh160802
_database_code_depnum_ccdc_archive 'CCDC 1540079'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H59 Ga N2 O3, 1.5(C7 H8 O)'
_chemical_formula_sum            'C52.50 H71 Ga N2 O4.50'
_chemical_formula_weight         871.83

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.000(3)
_cell_length_b                   13.848(3)
_cell_length_c                   14.499(3)
_cell_angle_alpha                76.215(5)
_cell_angle_beta                 74.526(4)
_cell_angle_gamma                85.504(5)
_cell_volume                     2442.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6079
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             934
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5610
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41138
_diffrn_reflns_av_unetI/netI     0.1508
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             11750
_reflns_number_gt                5758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1175P)²+3.2384P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11750
_refine_ls_number_parameters     519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1888
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.2651
_refine_ls_wR_factor_gt          0.2048
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0866(4) 0.6178(4) 0.5947(4) 0.0306(11) Uani 1 1 d . . . . .
H1A H 1.1418 0.5647 0.5882 0.037 Uiso 1 1 calc R U . . .
H1B H 1.0292 0.5926 0.6544 0.037 Uiso 1 1 calc R U . . .
C2 C 1.1365(4) 0.7080(4) 0.6091(4) 0.0326(12) Uani 1 1 d . . . . .
C3 C 1.0653(4) 0.8026(4) 0.5927(4) 0.0320(11) Uani 1 1 d . . . . .
H3A H 1.0738 0.8461 0.6353 0.038 Uiso 1 1 calc R U . . .
H3B H 1.0894 0.8399 0.5235 0.038 Uiso 1 1 calc R U . . .
C4 C 1.2461(4) 0.7280(5) 0.5370(4) 0.0445(14) Uani 1 1 d . . . . .
H4A H 1.2945 0.6719 0.5516 0.067 Uiso 1 1 calc R U . . .
H4B H 1.2747 0.7889 0.5432 0.067 Uiso 1 1 calc R U . . .
H4C H 1.2394 0.7361 0.4698 0.067 Uiso 1 1 calc R U . . .
C5 C 1.1468(5) 0.6828(5) 0.7154(4) 0.0416(14) Uani 1 1 d . . . . .
H5A H 1.0755 0.6762 0.7609 0.062 Uiso 1 1 calc R U . . .
H5B H 1.1848 0.7360 0.7258 0.062 Uiso 1 1 calc R U . . .
H5C H 1.1867 0.6200 0.7273 0.062 Uiso 1 1 calc R U . . .
C6 C 1.0877(4) 0.5951(4) 0.4366(4) 0.0316(11) Uani 1 1 d . . . . .
H6 H 1.1519 0.5586 0.4410 0.038 Uiso 1 1 calc R U . . .
C7 C 1.0499(4) 0.5993(4) 0.3505(4) 0.0331(12) Uani 1 1 d . . . . .
C8 C 0.9445(4) 0.6311(4) 0.3458(4) 0.0325(12) Uani 1 1 d . . . . .
C9 C 0.9100(4) 0.6277(4) 0.2611(4) 0.0296(11) Uani 1 1 d . . . . .
C10 C 0.9846(4) 0.5967(4) 0.1856(4) 0.0361(12) Uani 1 1 d . . . . .
H10 H 0.9628 0.5965 0.1282 0.043 Uiso 1 1 calc R U . . .
C11 C 1.0893(4) 0.5657(4) 0.1868(4) 0.0356(12) Uani 1 1 d . . . . .
C12 C 1.1189(4) 0.5649(4) 0.2721(4) 0.0338(12) Uani 1 1 d . . . . .
H12 H 1.1878 0.5403 0.2777 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7963(4) 0.6605(4) 0.2548(4) 0.0368(13) Uani 1 1 d . . . . .
C14 C 0.7793(5) 0.7710(4) 0.2568(5) 0.0522(16) Uani 1 1 d . . . . .
H14A H 0.7795 0.7799 0.3218 0.078 Uiso 1 1 calc R U . . .
H14B H 0.7106 0.7941 0.2429 0.078 Uiso 1 1 calc R U . . .
H14C H 0.8369 0.8097 0.2069 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7123(4) 0.5971(4) 0.3401(4) 0.0429(14) Uani 1 1 d . . . . .
H15A H 0.7193 0.5277 0.3344 0.064 Uiso 1 1 calc R U . . .
H15B H 0.6405 0.6223 0.3367 0.064 Uiso 1 1 calc R U . . .
H15C H 0.7240 0.6013 0.4030 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7740(5) 0.6464(5) 0.1599(4) 0.0510(16) Uani 1 1 d . . . . .
H16A H 0.8244 0.6857 0.1029 0.077 Uiso 1 1 calc R U . . .
H16B H 0.7009 0.6687 0.1585 0.077 Uiso 1 1 calc R U . . .
H16C H 0.7825 0.5760 0.1579 0.077 Uiso 1 1 calc R U . . .
C17 C 1.1639(5) 0.5330(4) 0.0976(4) 0.0419(14) Uani 1 1 d . . . . .
C18 C 1.1726(6) 0.6174(6) 0.0055(4) 0.067(2) Uani 1 1 d . . . . .
H18A H 1.1010 0.6378 -0.0024 0.101 Uiso 1 1 calc R U . . .
H18B H 1.2144 0.5942 -0.0523 0.101 Uiso 1 1 calc R U . . .
H18C H 1.2080 0.6742 0.0126 0.101 Uiso 1 1 calc R U . . .
C19 C 1.1188(5) 0.4401(5) 0.0832(5) 0.0546(17) Uani 1 1 d . . . . .
H19A H 1.1163 0.3857 0.1411 0.082 Uiso 1 1 calc R U . . .
H19B H 1.1647 0.4204 0.0249 0.082 Uiso 1 1 calc R U . . .
H19C H 1.0466 0.4549 0.0744 0.082 Uiso 1 1 calc R U . . .
C20 C 1.2767(5) 0.5055(5) 0.1126(5) 0.0538(16) Uani 1 1 d . . . . .
H20A H 1.3214 0.4831 0.0553 0.081 Uiso 1 1 calc R U . . .
H20B H 1.2717 0.4520 0.1716 0.081 Uiso 1 1 calc R U . . .
H20C H 1.3086 0.5639 0.1204 0.081 Uiso 1 1 calc R U . . .
C21 C 0.8855(4) 0.7954(4) 0.6928(4) 0.0308(11) Uani 1 1 d . . . . .
H21 H 0.9131 0.8258 0.7332 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7738(4) 0.7730(4) 0.7245(4) 0.0339(12) Uani 1 1 d . . . . .
C23 C 0.7243(4) 0.7266(4) 0.6715(4) 0.0338(12) Uani 1 1 d . . . . .
C24 C 0.6136(4) 0.7042(4) 0.7100(4) 0.0394(13) Uani 1 1 d . . . . .
C25 C 0.5613(5) 0.7306(5) 0.7975(4) 0.0449(14) Uani 1 1 d . . . . .
H25 H 0.4874 0.7165 0.8227 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6091(5) 0.7768(5) 0.8517(4) 0.0440(14) Uani 1 1 d . . . . .
C27 C 0.7162(4) 0.7971(4) 0.8140(4) 0.0386(13) Uani 1 1 d . . . . .
H27 H 0.7519 0.8277 0.8485 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5551(4) 0.6526(4) 0.6556(4) 0.0411(13) Uani 1 1 d . . . . .
C29 C 0.6079(5) 0.5514(5) 0.6444(5) 0.0522(16) Uani 1 1 d . . . . .
H29A H 0.6825 0.5611 0.6065 0.078 Uiso 1 1 calc R U . . .
H29B H 0.5697 0.5196 0.6099 0.078 Uiso 1 1 calc R U . . .
H29C H 0.6051 0.5088 0.7095 0.078 Uiso 1 1 calc R U . . .
C30 C 0.5562(5) 0.7202(5) 0.5534(5) 0.0535(17) Uani 1 1 d . . . . .
H30A H 0.5194 0.7833 0.5617 0.080 Uiso 1 1 calc R U . . .
H30B H 0.5196 0.6870 0.5188 0.080 Uiso 1 1 calc R U . . .
H30C H 0.6301 0.7332 0.5150 0.080 Uiso 1 1 calc R U . . .
C31 C 0.4370(5) 0.6333(6) 0.7127(5) 0.067(2) Uani 1 1 d . . . . .
H31A H 0.4337 0.5883 0.7768 0.101 Uiso 1 1 calc R U . . .
H31B H 0.4013 0.6030 0.6752 0.101 Uiso 1 1 calc R U . . .
H31C H 0.4011 0.6964 0.7223 0.101 Uiso 1 1 calc R U . . .
C32 C 0.5435(5) 0.7966(5) 0.9516(5) 0.0560(17) Uani 1 1 d . . . . .
C33 C 0.4393(6) 0.8539(7) 0.9390(6) 0.090(3) Uani 1 1 d . . . . .
H33A H 0.3983 0.8666 1.0024 0.135 Uiso 1 1 calc R U . . .
H33B H 0.3969 0.8141 0.9156 0.135 Uiso 1 1 calc R U . . .
H33C H 0.4569 0.9172 0.8912 0.135 Uiso 1 1 calc R U . . .
C34 C 0.5177(7) 0.6952(6) 1.0234(5) 0.083(3) Uani 1 1 d . . . . .
H34A H 0.5839 0.6568 1.0254 0.125 Uiso 1 1 calc R U . . .
H34B H 0.4705 0.6588 1.0015 0.125 Uiso 1 1 calc R U . . .
H34C H 0.4821 0.7052 1.0892 0.125 Uiso 1 1 calc R U . . .
C35 C 0.6052(6) 0.8571(6) 0.9924(5) 0.069(2) Uani 1 1 d . . . . .
H35A H 0.6695 0.8200 1.0042 0.103 Uiso 1 1 calc R U . . .
H35B H 0.5604 0.8703 1.0543 0.103 Uiso 1 1 calc R U . . .
H35C H 0.6257 0.9203 0.9450 0.103 Uiso 1 1 calc R U . . .
C36 C 0.9227(6) 0.9359(5) 0.4284(6) 0.066(2) Uani 1 1 d . . . . .
H36A H 0.9817 0.9813 0.3889 0.080 Uiso 1 1 calc R U . . .
H36B H 0.9141 0.9356 0.4984 0.080 Uiso 1 1 calc R U . . .
C37 C 0.8204(6) 0.9756(4) 0.4001(5) 0.0563(17) Uani 1 1 d . . . . .
C38 C 0.7327(8) 0.9901(7) 0.4716(7) 0.091(3) Uani 1 1 d . . . . .
H38 H 0.7359 0.9760 0.5382 0.109 Uiso 1 1 calc R U . . .
C39 C 0.6410(8) 1.0245(8) 0.4477(10) 0.112(4) Uani 1 1 d . . . . .
H39 H 0.5796 1.0317 0.4987 0.134 Uiso 1 1 calc R U . . .
C40 C 0.6334(8) 1.0499(7) 0.3507(10) 0.100(3) Uani 1 1 d . . . . .
H40 H 0.5680 1.0743 0.3357 0.121 Uiso 1 1 calc R U . . .
C41 C 0.7228(9) 1.0388(7) 0.2771(9) 0.101(3) Uani 1 1 d . . . . .
H41 H 0.7212 1.0555 0.2100 0.122 Uiso 1 1 calc R U . . .
C42 C 0.8182(7) 1.0010(6) 0.3057(6) 0.071(2) Uani 1 1 d . . . . .
H42 H 0.8813 0.9938 0.2565 0.085 Uiso 1 1 calc R U . . .
C43 C 0.8293(7) 0.1635(7) 0.7998(6) 0.090(3) Uani 1 1 d . . . . .
H43A H 0.8542 0.2330 0.7803 0.108 Uiso 1 1 calc R U . . .
H43B H 0.8047 0.1456 0.8724 0.108 Uiso 1 1 calc R U . . .
C44 C 0.7353(6) 0.1580(7) 0.7574(5) 0.068(2) Uani 1 1 d . . . . .
C45 C 0.6695(7) 0.2405(6) 0.7442(5) 0.069(2) Uani 1 1 d . . . . .
H45 H 0.6864 0.3009 0.7566 0.083 Uiso 1 1 calc R U . . .
C46 C 0.5807(7) 0.2354(7) 0.7135(5) 0.075(2) Uani 1 1 d . . . . .
H46 H 0.5355 0.2923 0.7046 0.090 Uiso 1 1 calc R U . . .
C47 C 0.5550(7) 0.1472(9) 0.6950(6) 0.089(3) Uani 1 1 d . . . . .
H47 H 0.4927 0.1427 0.6738 0.107 Uiso 1 1 calc R U . . .
C48 C 0.6234(10) 0.0665(8) 0.7084(8) 0.105(3) Uani 1 1 d . . . . .
H48 H 0.6080 0.0056 0.6960 0.126 Uiso 1 1 calc R U . . .
C49 C 0.7096(9) 0.0727(7) 0.7379(7) 0.089(3) Uani 1 1 d . . . . .
H49 H 0.7553 0.0160 0.7459 0.107 Uiso 1 1 calc R U . . .
N1 N 1.0412(3) 0.6371(3) 0.5085(3) 0.0294(9) Uani 1 1 d . . . . .
N2 N 0.9519(3) 0.7782(3) 0.6145(3) 0.0281(9) Uani 1 1 d . . . . .
O1 O 0.8754(3) 0.6587(3) 0.4215(2) 0.0318(8) Uani 1 1 d . . . . .
O2 O 0.7763(3) 0.7013(3) 0.5879(3) 0.0403(9) Uani 1 1 d . . . . .
O3 O 0.9499(4) 0.8422(3) 0.4146(3) 0.0510(11) Uani 1 1 d . . . . .
O4 O 0.9168(5) 0.1001(5) 0.7689(4) 0.102(2) Uani 1 1 d . . . . .
H4 H 0.9403 0.1168 0.7075 0.152 Uiso 1 1 calc R U . . .
Ga1 Ga 0.91239(5) 0.72680(4) 0.50731(4) 0.0329(2) Uani 1 1 d . . . . .


_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
C1 N1 1.480(6) . ?
C1 C2 1.532(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.526(7) . ?
C2 C5 1.537(7) . ?
C2 C3 1.552(7) . ?
C3 N2 1.472(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.298(6) . ?
C6 C7 1.446(7) . ?
C6 H6 0.9500 . ?
C7 C12 1.404(7) . ?
C7 C8 1.420(7) . ?
C8 O1 1.333(6) . ?
C8 C9 1.427(7) . ?
C9 C10 1.383(7) . ?
C9 C13 1.532(7) . ?
C10 C11 1.398(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(7) . ?
C11 C17 1.536(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.535(8) . ?
C13 C16 1.538(7) . ?
C13 C15 1.551(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.534(9) . ?
C17 C18 1.536(8) . ?
C17 C20 1.544(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N2 1.291(6) . ?
C21 C22 1.437(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(7) . ?
C22 C27 1.416(7) . ?
C23 O2 1.333(6) . ?
C23 C24 1.429(7) . ?
C24 C25 1.388(8) . ?
C24 C28 1.545(8) . ?
C25 C26 1.405(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(8) . ?
C26 C32 1.547(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.536(8) . ?
C28 C31 1.548(8) . ?
C28 C30 1.550(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.514(9) . ?
C32 C34 1.536(10) . ?
C32 C33 1.546(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O3 1.364(8) . ?
C36 C37 1.520(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.337(9) . ?
C37 C38 1.359(11) . ?
C38 C39 1.349(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.432(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 O4 1.423(10) . ?
C43 C44 1.523(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.362(12) . ?
C44 C45 1.380(11) . ?
C45 C46 1.356(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.318(13) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
N1 Ga1 2.007(4) . ?
N2 Ga1 2.048(4) . ?
O1 Ga1 1.903(3) . ?
O2 Ga1 1.849(4) . ?
O3 Ga1 1.830(4) . ?
O4 H4 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 115.2(4) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C4 C2 C1 110.2(5) . . ?
C4 C2 C5 110.4(4) . . ?
C1 C2 C5 106.9(4) . . ?
C4 C2 C3 108.5(4) . . ?
C1 C2 C3 111.3(4) . . ?
C5 C2 C3 109.6(4) . . ?
N2 C3 C2 111.9(4) . . ?
N2 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 125.5(5) . . ?
N1 C6 H6 117.3 . . ?
C7 C6 H6 117.3 . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 C6 117.9(4) . . ?
C8 C7 C6 122.2(5) . . ?
O1 C8 C7 121.0(4) . . ?
O1 C8 C9 119.4(4) . . ?
C7 C8 C9 119.5(5) . . ?
C10 C9 C8 116.8(4) . . ?
C10 C9 C13 122.7(4) . . ?
C8 C9 C13 120.4(4) . . ?
C9 C10 C11 125.6(5) . . ?
C9 C10 H10 117.2 . . ?
C11 C10 H10 117.2 . . ?
C12 C11 C10 116.3(5) . . ?
C12 C11 C17 123.6(5) . . ?
C10 C11 C17 120.2(5) . . ?
C11 C12 C7 121.9(5) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C9 C13 C14 109.8(5) . . ?
C9 C13 C16 112.0(4) . . ?
C14 C13 C16 108.0(4) . . ?
C9 C13 C15 111.2(4) . . ?
C14 C13 C15 110.1(5) . . ?
C16 C13 C15 105.6(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 109.9(5) . . ?
C19 C17 C11 109.2(5) . . ?
C18 C17 C11 109.5(5) . . ?
C19 C17 C20 107.4(5) . . ?
C18 C17 C20 109.0(5) . . ?
C11 C17 C20 111.7(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 126.1(5) . . ?
N2 C21 H21 116.9 . . ?
C22 C21 H21 116.9 . . ?
C23 C22 C27 121.4(5) . . ?
C23 C22 C21 122.1(5) . . ?
C27 C22 C21 116.5(5) . . ?
O2 C23 C22 123.1(5) . . ?
O2 C23 C24 118.5(5) . . ?
C22 C23 C24 118.3(5) . . ?
C25 C24 C23 117.5(5) . . ?
C25 C24 C28 121.8(5) . . ?
C23 C24 C28 120.7(5) . . ?
C24 C25 C26 125.1(5) . . ?
C24 C25 H25 117.5 . . ?
C26 C25 H25 117.5 . . ?
C27 C26 C25 116.7(5) . . ?
C27 C26 C32 123.2(5) . . ?
C25 C26 C32 120.0(5) . . ?
C26 C27 C22 120.9(5) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C29 C28 C24 110.6(4) . . ?
C29 C28 C31 107.3(5) . . ?
C24 C28 C31 111.3(5) . . ?
C29 C28 C30 110.3(5) . . ?
C24 C28 C30 109.7(5) . . ?
C31 C28 C30 107.5(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C34 109.1(6) . . ?
C35 C32 C33 108.6(6) . . ?
C34 C32 C33 110.3(7) . . ?
C35 C32 C26 111.7(5) . . ?
C34 C32 C26 107.5(5) . . ?
C33 C32 C26 109.7(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 113.3(6) . . ?
O3 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
O3 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C42 C37 C38 120.3(8) . . ?
C42 C37 C36 120.5(7) . . ?
C38 C37 C36 119.1(7) . . ?
C39 C38 C37 119.8(10) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 122.2(11) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 118.6(8) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 117.4(9) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 H41 121.3 . . ?
C37 C42 C41 121.6(9) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
O4 C43 C44 113.7(8) . . ?
O4 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
O4 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C49 C44 C45 118.7(8) . . ?
C49 C44 C43 122.4(8) . . ?
C45 C44 C43 118.7(8) . . ?
C46 C45 C44 120.0(8) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.6(8) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 117.6(9) . . ?
C48 C47 H47 121.2 . . ?
C46 C47 H47 121.2 . . ?
C49 C48 C47 121.2(10) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C44 122.0(10) . . ?
C48 C49 H49 119.0 . . ?
C44 C49 H49 119.0 . . ?
C6 N1 C1 118.0(4) . . ?
C6 N1 Ga1 123.1(3) . . ?
C1 N1 Ga1 118.9(3) . . ?
C21 N2 C3 120.1(4) . . ?
C21 N2 Ga1 125.4(3) . . ?
C3 N2 Ga1 114.3(3) . . ?
C8 O1 Ga1 124.7(3) . . ?
C23 O2 Ga1 132.7(3) . . ?
C36 O3 Ga1 125.5(4) . . ?
C43 O4 H4 109.5 . . ?
O3 Ga1 O2 123.95(19) . . ?
O3 Ga1 O1 95.41(17) . . ?
O2 Ga1 O1 87.49(15) . . ?
O3 Ga1 N1 109.45(18) . . ?
O2 Ga1 N1 126.58(17) . . ?
O1 Ga1 N1 88.86(15) . . ?
O3 Ga1 N2 93.46(17) . . ?
O2 Ga1 N2 89.47(16) . . ?
O1 Ga1 N2 170.83(15) . . ?
N1 Ga1 N2 86.01(16) . . ?

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
N1 C1 C2 C4 -77.0(5) . . . . ?
N1 C1 C2 C5 163.0(4) . . . . ?
N1 C1 C2 C3 43.4(6) . . . . ?
C4 C2 C3 N2 148.9(4) . . . . ?
C1 C2 C3 N2 27.5(6) . . . . ?
C5 C2 C3 N2 -90.6(5) . . . . ?
N1 C6 C7 C12 169.0(5) . . . . ?
N1 C6 C7 C8 -14.8(8) . . . . ?
C12 C7 C8 O1 176.0(5) . . . . ?
C6 C7 C8 O1 -0.1(8) . . . . ?
C12 C7 C8 C9 0.0(8) . . . . ?
C6 C7 C8 C9 -176.1(5) . . . . ?
O1 C8 C9 C10 -178.7(5) . . . . ?
C7 C8 C9 C10 -2.6(7) . . . . ?
O1 C8 C9 C13 3.2(7) . . . . ?
C7 C8 C9 C13 179.3(5) . . . . ?
C8 C9 C10 C11 2.1(8) . . . . ?
C13 C9 C10 C11 -179.8(5) . . . . ?
C9 C10 C11 C12 1.2(8) . . . . ?
C9 C10 C11 C17 179.9(5) . . . . ?
C10 C11 C12 C7 -4.0(8) . . . . ?
C17 C11 C12 C7 177.3(5) . . . . ?
C8 C7 C12 C11 3.5(8) . . . . ?
C6 C7 C12 C11 179.8(5) . . . . ?
C10 C9 C13 C14 -115.4(6) . . . . ?
C8 C9 C13 C14 62.6(6) . . . . ?
C10 C9 C13 C16 4.6(7) . . . . ?
C8 C9 C13 C16 -177.4(5) . . . . ?
C10 C9 C13 C15 122.5(5) . . . . ?
C8 C9 C13 C15 -59.5(6) . . . . ?
C12 C11 C17 C19 115.2(6) . . . . ?
C10 C11 C17 C19 -63.5(6) . . . . ?
C12 C11 C17 C18 -124.3(6) . . . . ?
C10 C11 C17 C18 57.0(7) . . . . ?
C12 C11 C17 C20 -3.4(8) . . . . ?
C10 C11 C17 C20 177.9(5) . . . . ?
N2 C21 C22 C23 1.1(8) . . . . ?
N2 C21 C22 C27 179.0(5) . . . . ?
C27 C22 C23 O2 -178.8(5) . . . . ?
C21 C22 C23 O2 -1.0(8) . . . . ?
C27 C22 C23 C24 0.1(8) . . . . ?
C21 C22 C23 C24 178.0(5) . . . . ?
O2 C23 C24 C25 179.6(5) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
O2 C23 C24 C28 -0.5(8) . . . . ?
C22 C23 C24 C28 -179.6(5) . . . . ?
C23 C24 C25 C26 -0.7(9) . . . . ?
C28 C24 C25 C26 179.4(5) . . . . ?
C24 C25 C26 C27 0.2(9) . . . . ?
C24 C25 C26 C32 -176.2(6) . . . . ?
C25 C26 C27 C22 0.6(8) . . . . ?
C32 C26 C27 C22 176.8(5) . . . . ?
C23 C22 C27 C26 -0.7(8) . . . . ?
C21 C22 C27 C26 -178.7(5) . . . . ?
C25 C24 C28 C29 -121.0(6) . . . . ?
C23 C24 C28 C29 59.1(7) . . . . ?
C25 C24 C28 C31 -1.8(8) . . . . ?
C23 C24 C28 C31 178.4(5) . . . . ?
C25 C24 C28 C30 117.1(6) . . . . ?
C23 C24 C28 C30 -62.8(7) . . . . ?
C27 C26 C32 C35 10.4(9) . . . . ?
C25 C26 C32 C35 -173.4(6) . . . . ?
C27 C26 C32 C34 -109.2(7) . . . . ?
C25 C26 C32 C34 66.9(8) . . . . ?
C27 C26 C32 C33 130.9(7) . . . . ?
C25 C26 C32 C33 -53.0(8) . . . . ?
O3 C36 C37 C42 -71.2(9) . . . . ?
O3 C36 C37 C38 112.3(8) . . . . ?
C42 C37 C38 C39 4.0(13) . . . . ?
C36 C37 C38 C39 -179.4(8) . . . . ?
C37 C38 C39 C40 -2.5(16) . . . . ?
C38 C39 C40 C41 0.3(16) . . . . ?
C39 C40 C41 C42 0.3(14) . . . . ?
C38 C37 C42 C41 -3.4(12) . . . . ?
C36 C37 C42 C41 -179.9(7) . . . . ?
C40 C41 C42 C37 1.2(13) . . . . ?
O4 C43 C44 C49 32.7(11) . . . . ?
O4 C43 C44 C45 -151.7(7) . . . . ?
C49 C44 C45 C46 0.7(11) . . . . ?
C43 C44 C45 C46 -175.1(7) . . . . ?
C44 C45 C46 C47 -0.1(11) . . . . ?
C45 C46 C47 C48 -0.4(12) . . . . ?
C46 C47 C48 C49 0.2(15) . . . . ?
C47 C48 C49 C44 0.5(16) . . . . ?
C45 C44 C49 C48 -1.0(13) . . . . ?
C43 C44 C49 C48 174.7(9) . . . . ?
C7 C6 N1 C1 175.0(5) . . . . ?
C7 C6 N1 Ga1 -5.5(7) . . . . ?
C2 C1 N1 C6 112.6(5) . . . . ?
C2 C1 N1 Ga1 -67.0(5) . . . . ?
C22 C21 N2 C3 -178.2(5) . . . . ?
C22 C21 N2 Ga1 6.5(7) . . . . ?
C2 C3 N2 C21 107.2(5) . . . . ?
C2 C3 N2 Ga1 -77.0(4) . . . . ?
C7 C8 O1 Ga1 35.3(6) . . . . ?
C9 C8 O1 Ga1 -148.7(4) . . . . ?
C22 C23 O2 Ga1 -8.3(8) . . . . ?
C24 C23 O2 Ga1 172.8(4) . . . . ?
C37 C36 O3 Ga1 -92.5(6) . . . . ?
C36 O3 Ga1 O2 45.7(5) . . . . ?
C36 O3 Ga1 O1 136.3(5) . . . . ?
C36 O3 Ga1 N1 -133.0(5) . . . . ?
C36 O3 Ga1 N2 -46.0(5) . . . . ?
C23 O2 Ga1 O3 -82.2(5) . . . . ?
C23 O2 Ga1 O1 -177.0(5) . . . . ?
C23 O2 Ga1 N1 96.3(5) . . . . ?
C23 O2 Ga1 N2 11.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O3 0.84 1.95 2.732(7) 154.8 2_766

_refine_diff_density_max         0.641
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.097

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 0.000 0.000 0.000 225 54 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
 The residual electron density was assigned to half a molecule
 of the benzyl alcohol solvent  [54/2 = 27 e per asymmetric  
 unit; half a molecule of C7H8O would give 29e].
;



