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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ak186_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2289716'
loop_
_audit_author_name
_audit_author_address
'Melanie Pilkington'
;Brock University
Canada
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ak17kl@brocku.ca
ad16bk@brocku.ca
mpilkington@brocku.ca
gnikonov@brocku.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H51 Ga N4 O2, 1(C7 H8)'
_chemical_formula_sum            'C47.99 H58.99 Ga N4 O2'
_chemical_formula_weight         793.61
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.0810(11)
_cell_length_b                   14.5969(16)
_cell_length_c                   29.227(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4300.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9373
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      28.376
_cell_measurement_theta_min      2.454
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.7421
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1273 before and 0.0820 after correction. The Ratio of minimum to maximum transmission is 0.9364. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_recrystallization_method 'from toluene at -30C in a glovebox'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78002
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.481
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                10084
_reflns_number_total             10728
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.096(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         10728
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+2.3483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          
'SUMP was used for modelling of disordered toluene over three locations. Toluene is modelled with FRAG.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.904(10)
 0.096(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C43-C48 \\sim C43A-C48A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C42-C44 \\sim C42A-C44A
 with sigma of 0.04
 C42-C48 \\sim C42A-C48A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.04
 C43-C47 \\sim C43A-C47A
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C44-C48 \\sim C44A-C48A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C42A-C43A \\sim C42B-C43B
 with sigma of 0.02
 C43A-C44A \\sim C43B-C44B
 with sigma of 0.02
 C43A-C48A \\sim C43B-C48B
 with sigma of 0.02
 C44A-C45A \\sim C44B-C45B
 with sigma of 0.02
 C45A-C46A \\sim C45B-C46B
 with sigma of 0.02
 C46A-C47A \\sim C46B-C47B
 with sigma of 0.02
 C47A-C48A \\sim C47B-C48B
 with sigma of 0.02
 C42A-C44A \\sim C42B-C44B
 with sigma of 0.04
 C42A-C48A \\sim C42B-C48B
 with sigma of 0.04
 C43A-C45A \\sim C43B-C45B
 with sigma of 0.04
 C43A-C47A \\sim C43B-C47B
 with sigma of 0.04
 C44A-C46A \\sim C44B-C46B
 with sigma of 0.04
 C44A-C48A \\sim C44B-C48B
 with sigma of 0.04
 C45A-C47A \\sim C45B-C47B
 with sigma of 0.04
 C46A-C48A \\sim C46B-C48B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C42) = Uanis(C42A) = Uanis(C43) = Uanis(C43A) = Uanis(C44) = Uanis(C44A)
= Uanis(C45) = Uanis(C45A) = Uanis(C46) = Uanis(C46A) = Uanis(C47) =
Uanis(C47A) = Uanis(C48) = Uanis(C48A)
Uanis(C47B) = Uanis(C42B) = Uanis(C43B) = Uanis(C44B) = Uanis(C48B) =
Uanis(C45B) = Uanis(C46B) = Uanis(C46A) = Uanis(C42A) = Uanis(C43A) =
Uanis(C44A) = Uanis(C48A) = Uanis(C45A) = Uanis(C47A) = Uanis(C46) = Uanis(C42)
= Uanis(C43) = Uanis(C44) = Uanis(C48) = Uanis(C45) = Uanis(C47)
5. Others
 1*[Sof(C42)+Sof(H2A)+Sof(H2B)+Sof(H2C)+Sof(C43)+Sof(C44)+Sof(H4)+Sof(C45)+
 Sof(H5)+Sof(C46)+Sof(H6)+Sof(C47)+Sof(H7)+Sof(C48)+Sof(H8)]+1*[Sof(C42A)+
 Sof(H2AA)+Sof(H2AB)+Sof(H2AC)+Sof(C43A)+Sof(C44A)+Sof(H4A)+Sof(C45A)+Sof(H5A)+
 Sof(C46A)+Sof(H6A)+Sof(C47A)+Sof(H7A)+Sof(C48A)+Sof(H8A)]+1*[Sof(C42B)+
 Sof(H42A)+Sof(H42B)+Sof(H42C)+Sof(C43B)+Sof(C44B)+Sof(H44B)+Sof(C45B)+
 Sof(H45B)+Sof(C46B)+Sof(H46B)+Sof(C47B)+Sof(H47B)+Sof(C48B)+Sof(H48B)]=1 with
 esd of 0.001
 Sof(C42)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C43)=Sof(C44)=Sof(H4)=Sof(C45)=
 Sof(H5)=Sof(C46)=Sof(H6)=Sof(C47)=Sof(H7)=Sof(C48)=Sof(H8)=FVAR(1)
 Sof(C42A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C43A)=Sof(C44A)=Sof(H4A)=
 Sof(C45A)=Sof(H5A)=Sof(C46A)=Sof(H6A)=Sof(C47A)=Sof(H7A)=Sof(C48A)=Sof(H8A)=
 FVAR(2)
 Sof(C42B)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43B)=Sof(C44B)=Sof(H44B)=
 Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=
 Sof(H48B)=FVAR(3)
6.a Free rotating group:
 C42(C43,C44,C45,C46,C47,C48)
6.b Ternary CH refined with riding coordinates:
 C15(H15), C12(H12), C24(H24), C27(H27)
6.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C41(H41), C21(H21), C31(H31), C35(H35), C39(H39), C38(H38), C34(H34),
 C8(H8B), C10(H10), C20(H20), C22(H22), C40(H40), C3(H3A), C9(H9), C33(H33),
 C32(H32), C44(H4), C45(H5), C46(H6), C47(H7), C48(H8), C44A(H4A), C45A(H5A),
 C46A(H6A), C47A(H7A), C48A(H8A), C44B(H44B), C45B(H45B), C46B(H46B),
 C47B(H47B), C48B(H48B)
6.d Idealised Me refined as rotating group:
 C5(H5B,H5C,H5D), C1(H1A,H1B,H1C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C),
 C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C25(H25A,H25B,
 H25C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C42(H2A,H2B,H2C), C42A(H2AA,
 H2AB,H2AC), C42B(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.35197(3) 0.55877(2) 0.60523(2) 0.01643(7) Uani 1 1 d . . . . .
O1 O 0.4476(2) 0.74284(15) 0.59674(8) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.5373(2) 0.52035(15) 0.61258(7) 0.0169(4) Uani 1 1 d . . . . .
N1 N 0.3380(2) 0.51925(16) 0.54131(7) 0.0213(5) Uani 1 1 d . . . . .
O2 O 0.0737(2) 0.58472(15) 0.61822(8) 0.0324(5) Uani 1 1 d . . . . .
N3 N 0.2399(2) 0.73620(16) 0.62754(9) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.177457 0.697270 0.635551 0.027 Uiso 1 1 calc R . . . .
N4 N 0.1062(2) 0.52107(17) 0.64817(9) 0.0226(5) Uani 1 1 d . . . . .
C36 C 0.3514(3) 0.69753(17) 0.60903(9) 0.0203(5) Uani 1 1 d . . . . .
C6 C 0.5904(3) 0.4906(2) 0.65579(9) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.6353(3) 0.5535(2) 0.68839(8) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.4469(3) 0.5154(2) 0.51531(10) 0.0264(6) Uani 1 1 d . . . . .
C15 C 0.6344(3) 0.6566(2) 0.67919(10) 0.0270(6) Uani 1 1 d . . . . .
H15 H 0.608814 0.666078 0.646481 0.032 Uiso 1 1 calc R . . . .
C11 C 0.5924(3) 0.3953(2) 0.66425(10) 0.0221(6) Uani 1 1 d . . . . .
C30 C 0.2105(3) 0.8291(2) 0.63567(10) 0.0234(6) Uani 1 1 d . . . . .
C41 C 0.0113(3) 0.4882(2) 0.67675(11) 0.0276(6) Uani 1 1 d . . . . .
H41 H -0.076855 0.510741 0.674522 0.033 Uiso 1 1 calc R . . . .
C21 C -0.0304(3) 0.4832(3) 0.47592(11) 0.0349(7) Uani 1 1 d . . . . .
H21 H -0.110586 0.473778 0.459504 0.042 Uiso 1 1 calc R . . . .
C37 C 0.2342(3) 0.49166(19) 0.64981(10) 0.0201(5) Uani 1 1 d . . . . .
C31 C 0.3015(3) 0.8999(2) 0.62938(11) 0.0295(7) Uani 1 1 d . . . . .
H31 H 0.388614 0.887114 0.618717 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1528(3) 0.5813(2) 0.49613(10) 0.0286(6) Uani 1 1 d . . . . .
C12 C 0.5404(3) 0.3269(2) 0.62883(11) 0.0280(6) Uani 1 1 d . . . . .
H12 H 0.468526 0.358398 0.611238 0.034 Uiso 1 1 calc R . . . .
C35 C 0.0834(3) 0.8495(2) 0.65142(12) 0.0302(7) Uani 1 1 d . . . . .
H35 H 0.020800 0.801579 0.655674 0.036 Uiso 1 1 calc R . . . .
C39 C 0.1696(3) 0.3906(2) 0.71178(12) 0.0372(8) Uani 1 1 d . . . . .
H39 H 0.192418 0.344901 0.733533 0.045 Uiso 1 1 calc R . . . .
C38 C 0.2641(3) 0.4261(2) 0.68248(11) 0.0292(7) Uani 1 1 d . . . . .
H38 H 0.352862 0.404735 0.684832 0.035 Uiso 1 1 calc R . . . .
C5 C 0.7677(3) 0.5258(2) 0.58473(11) 0.0283(6) Uani 1 1 d . . . . .
H5B H 0.792240 0.581389 0.601472 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.814028 0.524529 0.555264 0.043 Uiso 1 1 calc GR . . . .
H5D H 0.792712 0.471782 0.602699 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.0474(3) 0.9394(3) 0.66096(12) 0.0378(7) Uani 1 1 d . . . . .
H34 H -0.039191 0.952687 0.671983 0.045 Uiso 1 1 calc R . . . .
C1 C 0.4354(4) 0.4942(3) 0.46473(11) 0.0435(9) Uani 1 1 d . . . . .
H1A H 0.454533 0.429143 0.459583 0.065 Uiso 1 1 calc GR . . . .
H1B H 0.499113 0.531611 0.447635 0.065 Uiso 1 1 calc GR . . . .
H1C H 0.345291 0.507971 0.454251 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.2095(3) 0.5075(2) 0.52015(9) 0.0234(6) Uani 1 1 d . . . . .
C13 C 0.4796(4) 0.2405(2) 0.64997(13) 0.0359(8) Uani 1 1 d . . . . .
H13A H 0.549340 0.204523 0.664859 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.437804 0.203742 0.625898 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.412663 0.258055 0.672665 0.054 Uiso 1 1 calc GR . . . .
C8 C 0.6814(3) 0.5197(2) 0.73038(10) 0.0289(7) Uani 1 1 d . . . . .
H8B H 0.710934 0.561356 0.753163 0.035 Uiso 1 1 calc R . . . .
C10 C 0.6408(3) 0.3646(2) 0.70630(10) 0.0263(6) Uani 1 1 d . . . . .
H10 H 0.644004 0.300780 0.712593 0.032 Uiso 1 1 calc R . . . .
C20 C 0.0318(3) 0.5667(3) 0.47394(10) 0.0336(7) Uani 1 1 d . . . . .
H20 H -0.007960 0.615309 0.457241 0.040 Uiso 1 1 calc R . . . .
C22 C 0.0229(3) 0.4127(3) 0.50168(11) 0.0333(7) Uani 1 1 d . . . . .
H22 H -0.023411 0.356175 0.503927 0.040 Uiso 1 1 calc R . . . .
C23 C 0.1440(3) 0.42346(19) 0.52447(9) 0.0265(6) Uani 1 1 d . . . . .
C40 C 0.0414(3) 0.4229(2) 0.70877(12) 0.0335(7) Uani 1 1 d . . . . .
H40 H -0.025389 0.400158 0.728688 0.040 Uiso 1 1 calc R . . . .
C3 C 0.5761(3) 0.5275(2) 0.53140(9) 0.0248(6) Uani 1 1 d . . . . .
H3A H 0.642093 0.538560 0.508855 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6198(3) 0.52509(19) 0.57664(9) 0.0206(6) Uani 1 1 d . . . . .
C17 C 0.7713(4) 0.7000(2) 0.68636(14) 0.0401(8) Uani 1 1 d . . . . .
H17A H 0.799170 0.691128 0.718181 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.766640 0.765639 0.679614 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.835685 0.670832 0.665867 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.6846(3) 0.4270(2) 0.73912(10) 0.0294(7) Uani 1 1 d . . . . .
H9 H 0.716886 0.405395 0.767692 0.035 Uiso 1 1 calc R . . . .
C24 C 0.2009(4) 0.3457(2) 0.55305(11) 0.0320(7) Uani 1 1 d . . . . .
H24 H 0.263519 0.373984 0.575497 0.038 Uiso 1 1 calc R . . . .
C33 C 0.1373(4) 1.0095(2) 0.65443(12) 0.0402(8) Uani 1 1 d . . . . .
H33 H 0.112639 1.071056 0.660574 0.048 Uiso 1 1 calc R . . . .
C16 C 0.5316(4) 0.7050(3) 0.70903(13) 0.0406(8) Uani 1 1 d . . . . .
H16A H 0.443633 0.678977 0.703088 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.530837 0.770552 0.701787 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.554277 0.696530 0.741361 0.061 Uiso 1 1 calc GR . . . .
C32 C 0.2637(4) 0.9894(2) 0.63885(12) 0.0358(8) Uani 1 1 d . . . . .
H32 H 0.325605 1.037651 0.634558 0.043 Uiso 1 1 calc R . . . .
C29 C 0.2508(4) 0.7088(3) 0.44698(16) 0.0544(12) Uani 1 1 d . . . . .
H29A H 0.311331 0.664498 0.432922 0.082 Uiso 1 1 calc GR . . . .
H29B H 0.294128 0.768820 0.448681 0.082 Uiso 1 1 calc GR . . . .
H29C H 0.170067 0.713707 0.428446 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.1205(5) 0.7448(3) 0.51809(15) 0.0547(12) Uani 1 1 d . . . . .
H28A H 0.045495 0.757072 0.497669 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.168047 0.802083 0.524239 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.087737 0.719144 0.546933 0.082 Uiso 1 1 calc GR . . . .
C25 C 0.0949(5) 0.2952(3) 0.58095(18) 0.0584(12) Uani 1 1 d . . . . .
H25A H 0.044291 0.339546 0.599086 0.088 Uiso 1 1 calc GR . . . .
H25B H 0.137813 0.251081 0.601435 0.088 Uiso 1 1 calc GR . . . .
H25C H 0.034862 0.262714 0.560162 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.6473(5) 0.2987(2) 0.59444(12) 0.0448(9) Uani 1 1 d . . . . .
H14A H 0.666944 0.350298 0.574118 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.615387 0.246697 0.576275 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.727952 0.280880 0.610905 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.2143(4) 0.6766(3) 0.49542(13) 0.0410(9) Uani 1 1 d . . . . .
H27 H 0.297741 0.674507 0.513922 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2816(7) 0.2793(4) 0.52416(16) 0.0766(18) Uani 1 1 d . . . . .
H26A H 0.224364 0.251546 0.500873 0.115 Uiso 1 1 calc GR . . . .
H26B H 0.318295 0.231130 0.543820 0.115 Uiso 1 1 calc GR . . . .
H26C H 0.354236 0.312352 0.509194 0.115 Uiso 1 1 calc GR . . . .
C42 C 0.9064(10) 0.1861(6) 0.7275(4) 0.0488(7) Uani 0.345(7) 1 d D . P A -1
H2A H 0.872866 0.193469 0.758788 0.073 Uiso 0.345(7) 1 calc GR . P A -1
H2B H 0.909960 0.246038 0.712473 0.073 Uiso 0.345(7) 1 calc GR . P A -1
H2C H 0.995587 0.159468 0.728489 0.073 Uiso 0.345(7) 1 calc GR . P A -1
C43 C 0.8158(7) 0.1239(5) 0.7013(2) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
C44 C 0.7309(9) 0.0638(6) 0.7239(2) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
H4 H 0.728943 0.063210 0.756355 0.059 Uiso 0.345(7) 1 calc R . P A -1
C45 C 0.6491(9) 0.0047(6) 0.6997(4) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
H5 H 0.591908 -0.035951 0.715649 0.059 Uiso 0.345(7) 1 calc R . P A -1
C46 C 0.6507(10) 0.0048(6) 0.6522(4) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
H6 H 0.594943 -0.035754 0.635585 0.059 Uiso 0.345(7) 1 calc R . P A -1
C47 C 0.7345(11) 0.0645(8) 0.6293(2) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
H7 H 0.736025 0.065049 0.596761 0.059 Uiso 0.345(7) 1 calc R . P A -1
C48 C 0.8160(9) 0.1234(7) 0.6537(2) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
H8 H 0.872983 0.164116 0.637593 0.059 Uiso 0.345(7) 1 calc R . P A -1
C42A C 0.8438(15) 0.1667(8) 0.7523(4) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H2AA H 0.776062 0.162701 0.776242 0.073 Uiso 0.321(6) 1 calc GR . P B -2
H2AB H 0.863151 0.231197 0.745820 0.073 Uiso 0.321(6) 1 calc GR . P B -2
H2AC H 0.924812 0.135907 0.762580 0.073 Uiso 0.321(6) 1 calc GR . P B -2
C43A C 0.7961(16) 0.1234(10) 0.7117(5) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
C44A C 0.7017(15) 0.0647(11) 0.7179(5) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H4A H 0.674412 0.052148 0.748371 0.059 Uiso 0.321(6) 1 calc R . P B -2
C45A C 0.6325(15) 0.0151(10) 0.6796(5) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H5A H 0.558773 -0.024321 0.684102 0.059 Uiso 0.321(6) 1 calc R . P B -2
C46A C 0.6868(17) 0.0327(15) 0.6374(7) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H6A H 0.658092 -0.000229 0.611134 0.059 Uiso 0.321(6) 1 calc R . P B -2
C47A C 0.7881(15) 0.1019(10) 0.6336(5) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H7A H 0.814945 0.118628 0.603565 0.059 Uiso 0.321(6) 1 calc R . P B -2
C48A C 0.8473(15) 0.1444(9) 0.6680(5) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H8A H 0.918714 0.185910 0.663585 0.059 Uiso 0.321(6) 1 calc R . P B -2
C42B C 0.9238(13) 0.1938(8) 0.6992(5) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H42A H 0.918734 0.243083 0.676461 0.073 Uiso 0.334(7) 1 calc GR . P C -3
H42B H 1.011355 0.164832 0.697678 0.073 Uiso 0.334(7) 1 calc GR . P C -3
H42C H 0.909902 0.219305 0.729825 0.073 Uiso 0.334(7) 1 calc GR . P C -3
C43B C 0.8191(13) 0.1240(9) 0.6894(6) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
C44B C 0.7376(16) 0.0933(10) 0.7253(5) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H44B H 0.745998 0.117831 0.755279 0.059 Uiso 0.334(7) 1 calc R . P C -3
C45B C 0.6452(15) 0.0264(9) 0.7157(5) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H45B H 0.589282 0.003370 0.739183 0.059 Uiso 0.334(7) 1 calc R . P C -3
C46B C 0.6337(15) -0.0092(9) 0.6684(5) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H46B H 0.576104 -0.058650 0.661134 0.059 Uiso 0.334(7) 1 calc R . P C -3
C47B C 0.7089(17) 0.0319(14) 0.6359(7) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H47B H 0.696396 0.017211 0.604506 0.059 Uiso 0.334(7) 1 calc R . P C -3
C48B C 0.8063(15) 0.0971(10) 0.6489(5) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H48B H 0.863966 0.121034 0.626144 0.059 Uiso 0.334(7) 1 calc R . P C -3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.962(2) . ?
Ga1 N1 1.960(2) . ?
Ga1 C36 2.029(2) . ?
Ga1 C37 2.016(3) . ?
O1 C36 1.227(4) . ?
N2 C6 1.439(3) . ?
N2 C4 1.342(3) . ?
N1 C2 1.336(4) . ?
N1 C18 1.445(4) . ?
O2 N4 1.318(3) . ?
N3 C36 1.369(4) . ?
N3 C30 1.408(4) . ?
N4 C41 1.358(4) . ?
N4 C37 1.361(4) . ?
C6 C7 1.398(4) . ?
C6 C11 1.413(4) . ?
C7 C15 1.529(4) . ?
C7 C8 1.402(4) . ?
C2 C1 1.515(4) . ?
C2 C3 1.396(4) . ?
C15 C17 1.533(5) . ?
C15 C16 1.528(5) . ?
C11 C12 1.531(4) . ?
C11 C10 1.397(4) . ?
C30 C31 1.395(4) . ?
C30 C35 1.395(4) . ?
C41 C40 1.369(5) . ?
C21 C20 1.371(5) . ?
C21 C22 1.384(5) . ?
C37 C38 1.385(4) . ?
C31 C32 1.388(4) . ?
C19 C18 1.407(4) . ?
C19 C20 1.398(4) . ?
C19 C27 1.524(5) . ?
C12 C13 1.532(5) . ?
C12 C14 1.530(5) . ?
C35 C34 1.390(5) . ?
C39 C38 1.382(4) . ?
C39 C40 1.378(5) . ?
C5 C4 1.509(4) . ?
C34 C33 1.379(6) . ?
C18 C23 1.399(4) . ?
C8 C9 1.377(5) . ?
C10 C9 1.394(4) . ?
C22 C23 1.400(4) . ?
C23 C24 1.522(4) . ?
C3 C4 1.394(4) . ?
C24 C25 1.533(6) . ?
C24 C26 1.521(5) . ?
C33 C32 1.385(6) . ?
C29 C27 1.536(6) . ?
C28 C27 1.525(6) . ?
C42 C43 1.4988 . ?
C43 C44 1.3922 . ?
C43 C48 1.3924 . ?
C44 C45 1.3866 . ?
C45 C46 1.3872 . ?
C46 C47 1.3869 . ?
C47 C48 1.3871 . ?
C42A C43A 1.428(15) . ?
C43A C44A 1.293(16) . ?
C43A C48A 1.412(16) . ?
C44A C45A 1.504(17) . ?
C45A C46A 1.374(18) . ?
C46A C47A 1.441(19) . ?
C47A C48A 1.323(16) . ?
C42B C43B 1.495(15) . ?
C43B C44B 1.407(15) . ?
C43B C48B 1.253(16) . ?
C44B C45B 1.378(16) . ?
C45B C46B 1.482(16) . ?
C46B C47B 1.355(18) . ?
C47B C48B 1.419(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
N2 Ga1 C36 106.39(11) . . ?
N2 Ga1 C37 110.54(11) . . ?
N1 Ga1 N2 95.09(10) . . ?
N1 Ga1 C36 110.23(10) . . ?
N1 Ga1 C37 115.50(11) . . ?
C37 Ga1 C36 116.62(11) . . ?
C6 N2 Ga1 122.47(17) . . ?
C4 N2 Ga1 119.32(18) . . ?
C4 N2 C6 118.2(2) . . ?
C2 N1 Ga1 119.7(2) . . ?
C2 N1 C18 119.2(2) . . ?
C18 N1 Ga1 120.49(18) . . ?
C36 N3 C30 129.5(3) . . ?
O2 N4 C41 118.8(3) . . ?
O2 N4 C37 118.8(2) . . ?
C41 N4 C37 122.4(3) . . ?
O1 C36 Ga1 121.3(2) . . ?
O1 C36 N3 122.8(2) . . ?
N3 C36 Ga1 115.84(19) . . ?
C7 C6 N2 121.4(2) . . ?
C7 C6 C11 121.5(3) . . ?
C11 C6 N2 117.1(3) . . ?
C6 C7 C15 121.6(2) . . ?
C6 C7 C8 118.2(3) . . ?
C8 C7 C15 120.1(3) . . ?
N1 C2 C1 120.1(3) . . ?
N1 C2 C3 124.7(3) . . ?
C3 C2 C1 115.2(3) . . ?
C7 C15 C17 112.2(3) . . ?
C16 C15 C7 111.0(3) . . ?
C16 C15 C17 110.0(3) . . ?
C6 C11 C12 121.3(3) . . ?
C10 C11 C6 118.3(3) . . ?
C10 C11 C12 120.4(3) . . ?
C31 C30 N3 123.6(3) . . ?
C35 C30 N3 117.1(3) . . ?
C35 C30 C31 119.3(3) . . ?
N4 C41 C40 120.7(3) . . ?
C20 C21 C22 120.4(3) . . ?
N4 C37 Ga1 112.5(2) . . ?
N4 C37 C38 116.6(3) . . ?
C38 C37 Ga1 130.8(2) . . ?
C32 C31 C30 119.4(3) . . ?
C18 C19 C27 122.7(3) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C27 119.2(3) . . ?
C11 C12 C13 113.6(3) . . ?
C14 C12 C11 112.2(3) . . ?
C14 C12 C13 109.0(3) . . ?
C34 C35 C30 120.5(3) . . ?
C40 C39 C38 118.6(3) . . ?
C39 C38 C37 122.4(3) . . ?
C33 C34 C35 120.0(3) . . ?
C19 C18 N1 119.1(3) . . ?
C23 C18 N1 119.3(3) . . ?
C23 C18 C19 121.6(3) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C10 C11 120.4(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C22 C23 120.9(3) . . ?
C18 C23 C22 117.9(3) . . ?
C18 C23 C24 121.7(3) . . ?
C22 C23 C24 120.4(3) . . ?
C41 C40 C39 119.3(3) . . ?
C4 C3 C2 127.7(3) . . ?
N2 C4 C5 119.3(3) . . ?
N2 C4 C3 123.3(3) . . ?
C3 C4 C5 117.4(3) . . ?
C8 C9 C10 120.4(3) . . ?
C23 C24 C25 112.8(3) . . ?
C26 C24 C23 111.9(3) . . ?
C26 C24 C25 111.2(4) . . ?
C34 C33 C32 119.6(3) . . ?
C33 C32 C31 121.2(3) . . ?
C19 C27 C29 112.9(3) . . ?
C19 C27 C28 109.7(3) . . ?
C28 C27 C29 110.4(3) . . ?
C44 C43 C42 120.9 . . ?
C44 C43 C48 118.1 . . ?
C48 C43 C42 120.9 . . ?
C45 C44 C43 121.1 . . ?
C44 C45 C46 120.1 . . ?
C47 C46 C45 119.4 . . ?
C46 C47 C48 120.1 . . ?
C47 C48 C43 121.1 . . ?
C44A C43A C42A 115.1(15) . . ?
C44A C43A C48A 122.7(13) . . ?
C48A C43A C42A 122.2(14) . . ?
C43A C44A C45A 123.7(13) . . ?
C46A C45A C44A 113.2(14) . . ?
C45A C46A C47A 118.8(17) . . ?
C48A C47A C46A 126.2(16) . . ?
C47A C48A C43A 114.9(13) . . ?
C44B C43B C42B 119.1(14) . . ?
C48B C43B C42B 117.9(15) . . ?
C48B C43B C44B 123.0(13) . . ?
C45B C44B C43B 117.9(12) . . ?
C44B C45B C46B 119.5(12) . . ?
C47B C46B C45B 117.0(15) . . ?
C46B C47B C48B 119.7(16) . . ?
C43B C48B C47B 122.3(15) . . ?

_olex2_exptl_crystal_mounting_method 
'on a glass microloop covered with Paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.904(10)
2 0.096(10)
# start Validation Reply Form
_vrf_PLAT041_ak186_150k_0m       
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: SUMP command was used for modelling disordered toluene over
three positions. 
;
_vrf_PLAT094_ak186_150k_0m       
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.22 Report
RESPONSE: The residual density corresponds to the traces of
toluene which could not be modelled reliably.
;
_vrf_PLAT220_ak186_150k_0m       
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.1 Ratio 
RESPONSE: Elemental composition is confirmed by NMR spectroscopy
and combustion analysis.
;
_vrf_PLAT222_ak186_150k_0m       
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.3 Ratio 
RESPONSE: Elemental composition is confirmed by NMR spectroscopy
and combustion analysis.
;
_vrf_PLAT242_ak186_150k_0m       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C24 Check 
RESPONSE: Assignment of atoms is backed up by NMR spectroscopy.
;
_vrf_PLAT250_ak186_150k_0m       
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note  
RESPONSE: Overall shape of the thermal ellipsoids is adequate.
;
_vrf_PLAT332_ak186_150k_0m       
;
PROBLEM: Large Phenyl C-C Range     C43A      -C48A     .       0.22 Ang.  
RESPONSE: Those bonds are found in the disordered solvent molecule.
;
_vrf_PLAT911_ak186_150k_0m       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: The overall completeness of the dataset is 100%.
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ss10_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2289717'
loop_
_audit_author_name
_audit_author_address
'Melanie Pilkington'
;Brock University
Canada
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H51 Ga N4 O2'
_chemical_formula_weight         725.59

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.254(2)
_cell_length_b                   12.136(2)
_cell_length_c                   24.327(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.271(6)
_cell_angle_gamma                90
_cell_volume                     3881.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.20

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.749
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61291
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6847
_reflns_number_gt                5506
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+38.4063P] 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         6847
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.1087
_refine_ls_wR_factor_ref         0.2544
_refine_ls_wR_factor_gt          0.2423
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.71630(5) 0.30764(6) 0.65003(3) 0.0144(2) Uani 1 1 d . . . . .
N1 N 0.7912(5) 0.2984(5) 0.7590(3) 0.0233(14) Uani 1 1 d . . . . .
N2 N 0.8599(4) 0.2895(4) 0.6751(2) 0.0160(7) Uani 1 1 d . . . . .
N3 N 0.6581(4) 0.2196(4) 0.5898(2) 0.0160(7) Uani 1 1 d . . . . .
N4 N 0.6905(4) 0.4506(5) 0.6165(2) 0.0160(7) Uani 1 1 d . . . . .
O2 O 0.6182(4) 0.2889(4) 0.7525(2) 0.0291(13) Uani 1 1 d . . . . .
O1 O 0.9632(4) 0.2983(4) 0.7590(2) 0.0250(12) Uani 1 1 d . . . . .
C1 C 0.8057(5) 0.3092(7) 0.8182(3) 0.0253(17) Uani 1 1 d . . . . .
C2 C 0.8357(6) 0.4100(7) 0.8419(4) 0.033(2) Uani 1 1 d . . . . .
H2 H 0.846058 0.471378 0.819058 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8503(7) 0.4204(9) 0.8984(4) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.869747 0.489585 0.914685 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8368(7) 0.3314(9) 0.9316(4) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.848843 0.338557 0.970739 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8058(7) 0.2315(8) 0.9080(4) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.793309 0.170887 0.930871 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6919(6) 0.2935(6) 0.7287(3) 0.0235(17) Uani 1 1 d . . . . .
C7 C 0.7932(6) 0.2202(7) 0.8516(4) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.775786 0.150386 0.835411 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8787(5) 0.2952(6) 0.7312(3) 0.0208(16) Uani 1 1 d . . . . .
C9 C 0.9371(5) 0.2796(6) 0.6412(3) 0.0202(16) Uani 1 1 d . . . . .
C10 C 0.9162(6) 0.3068(6) 0.5851(3) 0.0257(17) Uani 1 1 d . . . . .
H10 H 0.850642 0.333758 0.571203 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0356(6) 0.2380(7) 0.6590(4) 0.032(2) Uani 1 1 d . . . . .
H11 H 1.053300 0.217235 0.696613 0.039 Uiso 1 1 calc R U . . .
C12 C 1.1056(7) 0.2273(8) 0.6226(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 1.171073 0.198588 0.635335 0.053 Uiso 1 1 calc R U . . .
C13 C 1.0830(7) 0.2574(9) 0.5684(4) 0.048(3) Uani 1 1 d . . . . .
H13 H 1.133031 0.251695 0.543780 0.058 Uiso 1 1 calc R U . . .
C14 C 0.9877(6) 0.2956(8) 0.5496(4) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.971151 0.314543 0.511689 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6217(6) 0.1101(6) 0.6011(3) 0.0277(8) Uani 1 1 d . . . . .
C16 C 0.6910(6) 0.0239(6) 0.6130(3) 0.0277(8) Uani 1 1 d . . . . .
C17 C 0.6509(6) -0.0781(6) 0.6268(3) 0.0277(8) Uani 1 1 d . . . . .
H17 H 0.695788 -0.138860 0.634186 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5491(6) -0.0929(6) 0.6299(3) 0.0277(8) Uani 1 1 d . . . . .
H18 H 0.524772 -0.162252 0.640702 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4818(6) -0.0066(6) 0.6171(3) 0.0277(8) Uani 1 1 d . . . . .
H19 H 0.411110 -0.017516 0.618333 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5169(6) 0.0962(6) 0.6026(3) 0.0277(8) Uani 1 1 d . . . . .
C21 C 0.8041(6) 0.0366(7) 0.6109(4) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.817367 0.116372 0.604390 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8669(7) 0.0045(8) 0.6659(4) 0.049(3) Uani 1 1 d . . . . .
H22A H 0.844334 0.047880 0.696099 0.074 Uiso 1 1 calc R U . . .
H22B H 0.939011 0.019081 0.663857 0.074 Uiso 1 1 calc R U . . .
H22C H 0.857361 -0.074107 0.673031 0.074 Uiso 1 1 calc R U . . .
C23 C 0.8383(7) -0.0280(8) 0.5625(4) 0.045(2) Uani 1 1 d . . . . .
H23A H 0.823861 -0.106441 0.566903 0.067 Uiso 1 1 calc R U . . .
H23B H 0.911570 -0.017634 0.562092 0.067 Uiso 1 1 calc R U . . .
H23C H 0.801511 -0.001180 0.527625 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4392(6) 0.1882(7) 0.5904(3) 0.0264(17) Uani 1 1 d . . . . .
H24 H 0.474389 0.252347 0.575329 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4005(7) 0.2250(7) 0.6437(4) 0.035(2) Uani 1 1 d . . . . .
H25A H 0.366601 0.163111 0.659612 0.053 Uiso 1 1 calc R U . . .
H25B H 0.352165 0.285700 0.635671 0.053 Uiso 1 1 calc R U . . .
H25C H 0.457945 0.249852 0.670163 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3506(6) 0.1539(7) 0.5465(4) 0.0308(19) Uani 1 1 d . . . . .
H26A H 0.377771 0.126293 0.513490 0.046 Uiso 1 1 calc R U . . .
H26B H 0.306854 0.217712 0.536505 0.046 Uiso 1 1 calc R U . . .
H26C H 0.310862 0.095731 0.561673 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6417(6) 0.2599(6) 0.5388(3) 0.0218(16) Uani 1 1 d . . . . .
C28 C 0.6532(5) 0.3709(6) 0.5263(3) 0.0169(15) Uani 1 1 d . . . . .
H28 H 0.649911 0.387700 0.487936 0.020 Uiso 1 1 calc R U . . .
C29 C 0.6690(5) 0.4614(6) 0.5624(3) 0.0176(15) Uani 1 1 d . . . . .
C30 C 0.6593(6) 0.5741(6) 0.5363(3) 0.0255(17) Uani 1 1 d . . . . .
H30A H 0.645399 0.628431 0.564168 0.038 Uiso 1 1 calc R U . . .
H30B H 0.603302 0.573912 0.505856 0.038 Uiso 1 1 calc R U . . .
H30C H 0.722856 0.593138 0.521914 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6054(6) 0.1843(6) 0.4916(3) 0.0263(17) Uani 1 1 d . . . . .
H31A H 0.640063 0.113054 0.497238 0.039 Uiso 1 1 calc R U . . .
H31B H 0.620623 0.216923 0.456757 0.039 Uiso 1 1 calc R U . . .
H31C H 0.531830 0.173394 0.490046 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6997(5) 0.5442(5) 0.6537(3) 0.0149(14) Uani 1 1 d . . . . .
C33 C 0.7933(6) 0.6012(5) 0.6646(3) 0.0190(16) Uani 1 1 d . . . . .
C34 C 0.7984(6) 0.6872(6) 0.7024(3) 0.0274(17) Uani 1 1 d . . . . .
H34 H 0.860461 0.726429 0.710907 0.033 Uiso 1 1 calc R U . . .
C35 C 0.7158(6) 0.7170(6) 0.7279(3) 0.0276(19) Uani 1 1 d . . . . .
H35 H 0.721000 0.777270 0.753094 0.033 Uiso 1 1 calc R U . . .
C36 C 0.6245(6) 0.6597(6) 0.7172(3) 0.0240(17) Uani 1 1 d . . . . .
H36 H 0.567395 0.681587 0.734608 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6169(6) 0.5705(6) 0.6811(3) 0.0206(16) Uani 1 1 d . . . . .
C38 C 0.5143(6) 0.5084(6) 0.6702(3) 0.0227(17) Uani 1 1 d . . . . .
H38 H 0.530177 0.431339 0.659562 0.027 Uiso 1 1 calc R U . . .
C39 C 0.4465(7) 0.5569(9) 0.6220(4) 0.046(3) Uani 1 1 d . . . . .
H39A H 0.384795 0.512128 0.614358 0.069 Uiso 1 1 calc R U . . .
H39B H 0.482581 0.557946 0.589283 0.069 Uiso 1 1 calc R U . . .
H39C H 0.427892 0.632328 0.631086 0.069 Uiso 1 1 calc R U . . .
C40 C 0.4596(6) 0.5006(7) 0.7212(4) 0.034(2) Uani 1 1 d . . . . .
H40A H 0.436212 0.573933 0.730713 0.051 Uiso 1 1 calc R U . . .
H40B H 0.506256 0.471443 0.752287 0.051 Uiso 1 1 calc R U . . .
H40C H 0.400944 0.451195 0.713619 0.051 Uiso 1 1 calc R U . . .
C41 C 0.8859(6) 0.5730(6) 0.6369(3) 0.0264(18) Uani 1 1 d . . . . .
H41 H 0.869033 0.507262 0.612652 0.032 Uiso 1 1 calc R U . . .
C42 C 0.9151(7) 0.6667(7) 0.6007(4) 0.037(2) Uani 1 1 d . . . . .
H42A H 0.854451 0.693011 0.577117 0.056 Uiso 1 1 calc R U . . .
H42B H 0.965298 0.640538 0.577437 0.056 Uiso 1 1 calc R U . . .
H42C H 0.944334 0.727177 0.624271 0.056 Uiso 1 1 calc R U . . .
C43 C 0.9783(6) 0.5436(7) 0.6794(4) 0.034(2) Uani 1 1 d . . . . .
H43A H 1.001983 0.609748 0.700250 0.050 Uiso 1 1 calc R U . . .
H43B H 1.033101 0.514814 0.659950 0.050 Uiso 1 1 calc R U . . .
H43C H 0.958526 0.487554 0.704990 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N3 1.897(6) . ?
Ga1 N4 1.928(6) . ?
Ga1 N2 1.936(5) . ?
Ga1 C6 1.987(8) . ?
N1 C8 1.416(10) . ?
N1 C6 1.426(10) . ?
N1 C1 1.434(10) . ?
N2 C8 1.358(9) . ?
N2 C9 1.399(9) . ?
N3 C27 1.324(9) . ?
N3 C15 1.452(9) . ?
N4 C29 1.318(9) . ?
N4 C32 1.448(9) . ?
O2 C6 1.199(9) . ?
O1 C8 1.233(8) . ?
C1 C7 1.374(11) . ?
C1 C2 1.389(12) . ?
C2 C3 1.368(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(14) . ?
C4 H4 0.9500 . ?
C5 C7 1.368(13) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.398(11) . ?
C9 C11 1.416(10) . ?
C10 C14 1.366(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.398(11) . ?
C15 C20 1.404(11) . ?
C16 C17 1.403(11) . ?
C16 C21 1.515(12) . ?
C17 C18 1.374(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(11) . ?
C19 H19 0.9500 . ?
C20 C24 1.523(11) . ?
C21 C23 1.530(13) . ?
C21 C22 1.534(12) . ?
C21 H21 1.0000 . ?
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 C25 1.521(11) . ?
C24 C26 1.541(10) . ?
C24 H24 1.0000 . ?
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 C28 1.393(10) . ?
C27 C31 1.502(10) . ?
C28 C29 1.406(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.506(10) . ?
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 C37 1.392(10) . ?
C32 C33 1.416(10) . ?
C33 C34 1.388(11) . ?
C33 C41 1.512(11) . ?
C34 C35 1.374(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.548(10) . ?
C38 C39 1.503(11) . ?
C38 C40 1.518(11) . ?
C38 H38 1.0000 . ?
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 C42 1.518(12) . ?
C41 C43 1.541(11) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ga1 N4 98.5(2) . . ?
N3 Ga1 N2 117.8(2) . . ?
N4 Ga1 N2 110.5(2) . . ?
N3 Ga1 C6 126.5(3) . . ?
N4 Ga1 C6 116.3(3) . . ?
N2 Ga1 C6 87.7(3) . . ?
C8 N1 C6 120.6(6) . . ?
C8 N1 C1 117.9(6) . . ?
C6 N1 C1 121.4(6) . . ?
C8 N2 C9 122.8(6) . . ?
C8 N2 Ga1 111.0(5) . . ?
C9 N2 Ga1 126.0(5) . . ?
C27 N3 C15 119.8(6) . . ?
C27 N3 Ga1 121.1(5) . . ?
C15 N3 Ga1 118.8(5) . . ?
C29 N4 C32 122.5(6) . . ?
C29 N4 Ga1 121.1(5) . . ?
C32 N4 Ga1 116.4(4) . . ?
C7 C1 C2 119.8(8) . . ?
C7 C1 N1 120.7(7) . . ?
C2 C1 N1 119.5(7) . . ?
C3 C2 C1 119.7(8) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.3(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C7 C5 C4 119.8(9) . . ?
C7 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
O2 C6 N1 120.5(7) . . ?
O2 C6 Ga1 135.3(6) . . ?
N1 C6 Ga1 104.1(5) . . ?
C5 C7 C1 120.3(9) . . ?
C5 C7 H7 119.8 . . ?
C1 C7 H7 119.8 . . ?
O1 C8 N2 126.2(7) . . ?
O1 C8 N1 118.7(7) . . ?
N2 C8 N1 115.1(6) . . ?
C10 C9 N2 119.1(6) . . ?
C10 C9 C11 116.3(7) . . ?
N2 C9 C11 124.5(7) . . ?
C14 C10 C9 121.7(7) . . ?
C14 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C9 120.8(8) . . ?
C12 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
C11 C12 C13 121.1(8) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 119.5(8) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C10 C14 C13 120.6(9) . . ?
C10 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C20 122.0(7) . . ?
C16 C15 N3 119.9(7) . . ?
C20 C15 N3 117.9(7) . . ?
C15 C16 C17 116.8(7) . . ?
C15 C16 C21 122.9(7) . . ?
C17 C16 C21 120.2(7) . . ?
C18 C17 C16 122.2(8) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.5(8) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 118.6(7) . . ?
C19 C20 C24 117.8(7) . . ?
C15 C20 C24 123.6(7) . . ?
C16 C21 C23 111.4(7) . . ?
C16 C21 C22 112.0(8) . . ?
C23 C21 C22 111.1(7) . . ?
C16 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C20 110.0(7) . . ?
C25 C24 C26 111.1(7) . . ?
C20 C24 C26 112.0(7) . . ?
C25 C24 H24 107.9 . . ?
C20 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 123.6(7) . . ?
N3 C27 C31 119.2(7) . . ?
C28 C27 C31 117.2(7) . . ?
C27 C28 C29 129.0(7) . . ?
C27 C28 H28 115.5 . . ?
C29 C28 H28 115.5 . . ?
N4 C29 C28 122.9(6) . . ?
N4 C29 C30 120.5(6) . . ?
C28 C29 C30 116.6(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 121.6(6) . . ?
C37 C32 N4 118.0(6) . . ?
C33 C32 N4 120.2(6) . . ?
C34 C33 C32 117.3(7) . . ?
C34 C33 C41 119.5(7) . . ?
C32 C33 C41 123.2(6) . . ?
C35 C34 C33 121.6(7) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 120.5(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 118.9(7) . . ?
C36 C37 C38 118.7(7) . . ?
C32 C37 C38 122.4(6) . . ?
C39 C38 C40 111.2(7) . . ?
C39 C38 C37 111.7(6) . . ?
C40 C38 C37 112.9(6) . . ?
C39 C38 H38 106.9 . . ?
C40 C38 H38 106.9 . . ?
C37 C38 H38 106.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 C42 111.6(7) . . ?
C33 C41 C43 112.0(7) . . ?
C42 C41 C43 108.8(7) . . ?
C33 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         2.110
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.148


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_SS11_0m_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2289718'
loop_
_audit_author_name
_audit_author_address
'Melanie Pilkington'
;Brock University
Canada
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H52 Ga N3 O2 S'
_chemical_formula_weight         684.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1241(7)
_cell_length_b                   19.7684(12)
_cell_length_c                   15.2234(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.397(2)
_cell_angle_gamma                90
_cell_volume                     3637.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9747
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77126
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         28.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9091
_reflns_number_gt                7517
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0244P)²+5.0382P] 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         9091
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.22262(2) 0.22498(2) 0.58395(2) 0.01613(7) Uani 1 1 d . . . . .
N1 N 0.29740(15) 0.14857(9) 0.53275(12) 0.0182(4) Uani 1 1 d . . . . .
N2 N 0.07315(15) 0.18634(9) 0.56451(12) 0.0169(4) Uani 1 1 d . . . . .
N3 N 0.26087(16) 0.36307(10) 0.52240(12) 0.0211(4) Uani 1 1 d . . . . .
H3 H 0.278556 0.366906 0.579330 0.025 Uiso 1 1 calc R U . . .
O1 O 0.3481(2) 0.35192(11) 0.69910(14) 0.0532(6) Uani 1 1 d . . . . .
O2 O 0.18985(15) 0.28927(9) 0.41807(11) 0.0287(4) Uani 1 1 d . . . . .
S1 S 0.34630(6) 0.29362(4) 0.76197(4) 0.03339(16) Uani 1 1 d . . . . .
C1 C 0.24549(19) 0.11669(12) 0.46405(15) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.13121(19) 0.12003(12) 0.44365(15) 0.0220(5) Uani 1 1 d . . . . .
H2 H 0.105088 0.101949 0.388086 0.026 Uiso 1 1 calc R U . . .
C3 C 0.05032(18) 0.14670(11) 0.49485(14) 0.0194(4) Uani 1 1 d . . . . .
C4 C -0.06843(19) 0.12794(13) 0.46889(16) 0.0267(5) Uani 1 1 d . . . . .
H4A H -0.099417 0.104011 0.517726 0.040 Uiso 1 1 calc R U . . .
H4B H -0.071490 0.098545 0.416919 0.040 Uiso 1 1 calc R U . . .
H4C H -0.111462 0.169072 0.455171 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3118(2) 0.07446(15) 0.40432(19) 0.0370(7) Uani 1 1 d . . . . .
H5A H 0.344679 0.103907 0.361586 0.056 Uiso 1 1 calc R U . . .
H5B H 0.263164 0.041376 0.372970 0.056 Uiso 1 1 calc R U . . .
H5C H 0.370691 0.050692 0.439653 0.056 Uiso 1 1 calc R U . . .
C6 C 0.41019(19) 0.13239(12) 0.56236(15) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.4294(2) 0.08298(12) 0.62901(17) 0.0264(5) Uani 1 1 d . . . . .
C8 C 0.5386(2) 0.07183(14) 0.66189(18) 0.0327(6) Uani 1 1 d . . . . .
H8 H 0.553389 0.038858 0.706645 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6252(2) 0.10737(15) 0.6311(2) 0.0358(6) Uani 1 1 d . . . . .
H9 H 0.698635 0.099106 0.655010 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6056(2) 0.15466(14) 0.56610(19) 0.0335(6) Uani 1 1 d . . . . .
H10 H 0.666104 0.178734 0.545127 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4981(2) 0.16830(12) 0.52980(17) 0.0261(5) Uani 1 1 d . . . . .
C12 C 0.4812(2) 0.22192(14) 0.45847(18) 0.0310(6) Uani 1 1 d . . . . .
H12 H 0.400850 0.222744 0.437907 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5127(2) 0.29191(15) 0.4952(2) 0.0415(7) Uani 1 1 d . . . . .
H13A H 0.471863 0.301021 0.547088 0.062 Uiso 1 1 calc R U . . .
H13B H 0.494107 0.326302 0.450155 0.062 Uiso 1 1 calc R U . . .
H13C H 0.592338 0.293250 0.512050 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5472(2) 0.20476(17) 0.3788(2) 0.0426(7) Uani 1 1 d . . . . .
H14A H 0.626285 0.202902 0.397701 0.064 Uiso 1 1 calc R U . . .
H14B H 0.534247 0.239695 0.333543 0.064 Uiso 1 1 calc R U . . .
H14C H 0.523147 0.160786 0.354627 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3368(2) 0.04120(15) 0.6634(2) 0.0387(7) Uani 1 1 d . . . . .
H15 H 0.267664 0.068894 0.656637 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3567(4) 0.0226(2) 0.7602(2) 0.0679(11) Uani 1 1 d . . . . .
H16A H 0.419843 -0.008345 0.767988 0.102 Uiso 1 1 calc R U . . .
H16B H 0.290675 0.000568 0.780019 0.102 Uiso 1 1 calc R U . . .
H16C H 0.372589 0.063704 0.794928 0.102 Uiso 1 1 calc R U . . .
C17 C 0.3168(4) -0.0226(2) 0.6097(3) 0.0773(13) Uani 1 1 d . . . . .
H17A H 0.295767 -0.010585 0.548229 0.116 Uiso 1 1 calc R U . . .
H17B H 0.257140 -0.048758 0.633352 0.116 Uiso 1 1 calc R U . . .
H17C H 0.384573 -0.049806 0.612679 0.116 Uiso 1 1 calc R U . . .
C18 C -0.01320(17) 0.20305(12) 0.62134(14) 0.0185(4) Uani 1 1 d . . . . .
C19 C -0.03255(19) 0.15901(12) 0.69131(15) 0.0221(5) Uani 1 1 d . . . . .
C20 C -0.1177(2) 0.17509(14) 0.74439(16) 0.0294(6) Uani 1 1 d . . . . .
H20 H -0.133011 0.145426 0.791024 0.035 Uiso 1 1 calc R U . . .
C21 C -0.1805(2) 0.23326(15) 0.73076(17) 0.0316(6) Uani 1 1 d . . . . .
H21 H -0.238482 0.243136 0.767334 0.038 Uiso 1 1 calc R U . . .
C22 C -0.1578(2) 0.27671(14) 0.66340(17) 0.0299(5) Uani 1 1 d . . . . .
H22 H -0.199802 0.317079 0.654979 0.036 Uiso 1 1 calc R U . . .
C23 C -0.07469(19) 0.26281(12) 0.60737(15) 0.0226(5) Uani 1 1 d . . . . .
C24 C -0.0525(2) 0.31293(13) 0.53496(18) 0.0295(6) Uani 1 1 d . . . . .
H24 H 0.006016 0.293272 0.499763 0.035 Uiso 1 1 calc R U . . .
C25 C -0.0090(3) 0.37988(15) 0.5740(2) 0.0462(8) Uani 1 1 d . . . . .
H25A H -0.066392 0.401305 0.606506 0.069 Uiso 1 1 calc R U . . .
H25B H 0.010693 0.409915 0.526483 0.069 Uiso 1 1 calc R U . . .
H25C H 0.056595 0.371348 0.614222 0.069 Uiso 1 1 calc R U . . .
C26 C -0.1559(2) 0.32528(16) 0.4722(2) 0.0409(7) Uani 1 1 d . . . . .
H26A H -0.184483 0.281897 0.449046 0.061 Uiso 1 1 calc R U . . .
H26B H -0.136594 0.354056 0.423253 0.061 Uiso 1 1 calc R U . . .
H26C H -0.212723 0.347744 0.504216 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0368(2) 0.09603(13) 0.70999(16) 0.0285(5) Uani 1 1 d . . . . .
H27 H 0.104568 0.100173 0.676788 0.034 Uiso 1 1 calc R U . . .
C28 C -0.0231(3) 0.03145(15) 0.6791(2) 0.0475(8) Uani 1 1 d . . . . .
H28A H -0.093654 0.028333 0.706238 0.071 Uiso 1 1 calc R U . . .
H28B H 0.022826 -0.007854 0.696386 0.071 Uiso 1 1 calc R U . . .
H28C H -0.036972 0.032376 0.614843 0.071 Uiso 1 1 calc R U . . .
C29 C 0.0746(3) 0.08877(15) 0.80771(19) 0.0411(7) Uani 1 1 d . . . . .
H29A H 0.112591 0.130210 0.828460 0.062 Uiso 1 1 calc R U . . .
H29B H 0.125384 0.050303 0.815796 0.062 Uiso 1 1 calc R U . . .
H29C H 0.010133 0.081144 0.841495 0.062 Uiso 1 1 calc R U . . .
C30 C 0.22390(18) 0.30092(12) 0.49474(15) 0.0194(4) Uani 1 1 d . . . . .
C31 C 0.27465(19) 0.42196(12) 0.47237(15) 0.0215(5) Uani 1 1 d . . . . .
C32 C 0.2229(2) 0.43279(12) 0.38831(16) 0.0248(5) Uani 1 1 d . . . . .
H32 H 0.173683 0.399933 0.361887 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2442(2) 0.49210(13) 0.34398(18) 0.0304(6) Uani 1 1 d . . . . .
H33 H 0.209052 0.499363 0.286819 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3151(2) 0.54087(13) 0.38067(18) 0.0301(6) Uani 1 1 d . . . . .
H34 H 0.330225 0.580679 0.348759 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3637(2) 0.53059(13) 0.46484(19) 0.0345(6) Uani 1 1 d . . . . .
H35 H 0.410816 0.564258 0.491812 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3441(2) 0.47186(13) 0.50979(17) 0.0307(6) Uani 1 1 d . . . . .
H36 H 0.378660 0.465336 0.567304 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2552(2) 0.23062(14) 0.71463(15) 0.0296(6) Uani 1 1 d . . . . .
H37A H 0.183495 0.236237 0.740858 0.036 Uiso 1 1 calc R U . . .
H37B H 0.285178 0.186155 0.734552 0.036 Uiso 1 1 calc R U . . .
C38 C 0.4749(3) 0.25095(19) 0.7566(2) 0.0511(8) Uani 1 1 d . . . . .
H38A H 0.482161 0.235436 0.696164 0.077 Uiso 1 1 calc R U . . .
H38B H 0.477735 0.211952 0.796435 0.077 Uiso 1 1 calc R U . . .
H38C H 0.535661 0.281989 0.774207 0.077 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.9543(18) . ?
Ga1 N2 1.9678(18) . ?
Ga1 C37 2.001(2) . ?
Ga1 C30 2.025(2) . ?
N1 C1 1.336(3) . ?
N1 C6 1.443(3) . ?
N2 C3 1.331(3) . ?
N2 C18 1.447(3) . ?
N3 C30 1.363(3) . ?
N3 C31 1.408(3) . ?
N3 H3 0.8800 . ?
O1 S1 1.499(2) . ?
O2 C30 1.230(3) . ?
S1 C38 1.780(3) . ?
S1 C37 1.780(3) . ?
C1 C2 1.398(3) . ?
C1 C5 1.511(3) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.510(3) . ?
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 C11 1.402(3) . ?
C6 C7 1.415(3) . ?
C7 C8 1.397(3) . ?
C7 C15 1.518(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.520(4) . ?
C12 C13 1.530(4) . ?
C12 C14 1.541(4) . ?
C12 H12 1.0000 . ?
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 C17 1.513(5) . ?
C15 C16 1.519(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.404(3) . ?
C18 C19 1.409(3) . ?
C19 C20 1.396(3) . ?
C19 C27 1.517(3) . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.521(3) . ?
C24 C25 1.528(4) . ?
C24 C26 1.537(4) . ?
C24 H24 1.0000 . ?
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 C28 1.525(4) . ?
C27 C29 1.529(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C36 1.390(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 95.17(8) . . ?
N1 Ga1 C37 112.17(10) . . ?
N2 Ga1 C37 106.28(9) . . ?
N1 Ga1 C30 106.13(8) . . ?
N2 Ga1 C30 103.96(8) . . ?
C37 Ga1 C30 127.89(10) . . ?
C1 N1 C6 121.21(19) . . ?
C1 N1 Ga1 118.13(15) . . ?
C6 N1 Ga1 120.29(14) . . ?
C3 N2 C18 119.69(18) . . ?
C3 N2 Ga1 118.78(15) . . ?
C18 N2 Ga1 121.45(14) . . ?
C30 N3 C31 128.89(19) . . ?
C30 N3 H3 115.6 . . ?
C31 N3 H3 115.6 . . ?
O1 S1 C38 106.23(17) . . ?
O1 S1 C37 108.55(12) . . ?
C38 S1 C37 99.71(15) . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 C5 119.4(2) . . ?
C2 C1 C5 117.2(2) . . ?
C1 C2 C3 128.2(2) . . ?
C1 C2 H2 115.9 . . ?
C3 C2 H2 115.9 . . ?
N2 C3 C2 123.6(2) . . ?
N2 C3 C4 119.3(2) . . ?
C2 C3 C4 117.1(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.0(2) . . ?
C11 C6 N1 120.3(2) . . ?
C7 C6 N1 118.5(2) . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 C15 119.7(2) . . ?
C6 C7 C15 122.5(2) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 118.2(2) . . ?
C10 C11 C12 119.1(2) . . ?
C6 C11 C12 122.7(2) . . ?
C11 C12 C13 110.7(2) . . ?
C11 C12 C14 111.0(2) . . ?
C13 C12 C14 110.9(2) . . ?
C11 C12 H12 108.0 . . ?
C13 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 109.3(3) . . ?
C17 C15 C7 111.0(3) . . ?
C16 C15 C7 113.5(3) . . ?
C17 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C7 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.1(2) . . ?
C23 C18 N2 120.1(2) . . ?
C19 C18 N2 118.8(2) . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 C27 120.2(2) . . ?
C18 C19 C27 121.8(2) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.3(2) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.7(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 118.2(2) . . ?
C22 C23 C24 119.4(2) . . ?
C18 C23 C24 122.4(2) . . ?
C23 C24 C25 110.9(2) . . ?
C23 C24 C26 111.9(2) . . ?
C25 C24 C26 110.2(2) . . ?
C23 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C28 112.6(2) . . ?
C19 C27 C29 112.3(2) . . ?
C28 C27 C29 108.7(2) . . ?
C19 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 N3 122.7(2) . . ?
O2 C30 Ga1 118.58(17) . . ?
N3 C30 Ga1 118.70(16) . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 N3 117.3(2) . . ?
C32 C31 N3 123.9(2) . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.7(2) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 121.1(2) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
S1 C37 Ga1 120.69(14) . . ?
S1 C37 H37A 107.2 . . ?
Ga1 C37 H37A 107.2 . . ?
S1 C37 H37B 107.2 . . ?
Ga1 C37 H37B 107.2 . . ?
H37A C37 H37B 106.8 . . ?
S1 C38 H38A 109.5 . . ?
S1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C1 C2 166.5(2) . . . . ?
Ga1 N1 C1 C2 -20.4(3) . . . . ?
C6 N1 C1 C5 -13.5(3) . . . . ?
Ga1 N1 C1 C5 159.6(2) . . . . ?
N1 C1 C2 C3 -10.4(4) . . . . ?
C5 C1 C2 C3 169.5(3) . . . . ?
C18 N2 C3 C2 -170.5(2) . . . . ?
Ga1 N2 C3 C2 12.8(3) . . . . ?
C18 N2 C3 C4 8.6(3) . . . . ?
Ga1 N2 C3 C4 -168.05(16) . . . . ?
C1 C2 C3 N2 14.8(4) . . . . ?
C1 C2 C3 C4 -164.3(2) . . . . ?
C1 N1 C6 C11 92.0(3) . . . . ?
Ga1 N1 C6 C11 -81.0(2) . . . . ?
C1 N1 C6 C7 -92.3(3) . . . . ?
Ga1 N1 C6 C7 94.7(2) . . . . ?
C11 C6 C7 C8 0.7(4) . . . . ?
N1 C6 C7 C8 -175.0(2) . . . . ?
C11 C6 C7 C15 -177.6(2) . . . . ?
N1 C6 C7 C15 6.7(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C15 C7 C8 C9 178.4(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C6 0.4(4) . . . . ?
C9 C10 C11 C12 179.3(3) . . . . ?
C7 C6 C11 C10 -1.0(4) . . . . ?
N1 C6 C11 C10 174.6(2) . . . . ?
C7 C6 C11 C12 -179.8(2) . . . . ?
N1 C6 C11 C12 -4.2(4) . . . . ?
C10 C11 C12 C13 -65.4(3) . . . . ?
C6 C11 C12 C13 113.4(3) . . . . ?
C10 C11 C12 C14 58.2(3) . . . . ?
C6 C11 C12 C14 -123.0(3) . . . . ?
C8 C7 C15 C17 -89.5(3) . . . . ?
C6 C7 C15 C17 88.8(3) . . . . ?
C8 C7 C15 C16 34.1(4) . . . . ?
C6 C7 C15 C16 -147.6(3) . . . . ?
C3 N2 C18 C23 -93.9(3) . . . . ?
Ga1 N2 C18 C23 82.7(2) . . . . ?
C3 N2 C18 C19 87.3(3) . . . . ?
Ga1 N2 C18 C19 -96.1(2) . . . . ?
C23 C18 C19 C20 2.5(3) . . . . ?
N2 C18 C19 C20 -178.7(2) . . . . ?
C23 C18 C19 C27 -177.0(2) . . . . ?
N2 C18 C19 C27 1.9(3) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C27 C19 C20 C21 178.1(2) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C21 C22 C23 C18 -0.4(4) . . . . ?
C21 C22 C23 C24 -179.3(2) . . . . ?
C19 C18 C23 C22 -1.6(3) . . . . ?
N2 C18 C23 C22 179.5(2) . . . . ?
C19 C18 C23 C24 177.3(2) . . . . ?
N2 C18 C23 C24 -1.6(3) . . . . ?
C22 C23 C24 C25 65.4(3) . . . . ?
C18 C23 C24 C25 -113.5(3) . . . . ?
C22 C23 C24 C26 -58.1(3) . . . . ?
C18 C23 C24 C26 123.0(3) . . . . ?
C20 C19 C27 C28 76.9(3) . . . . ?
C18 C19 C27 C28 -103.6(3) . . . . ?
C20 C19 C27 C29 -46.3(3) . . . . ?
C18 C19 C27 C29 133.2(2) . . . . ?
C31 N3 C30 O2 -4.6(4) . . . . ?
C31 N3 C30 Ga1 176.43(18) . . . . ?
C30 N3 C31 C36 -160.6(2) . . . . ?
C30 N3 C31 C32 19.4(4) . . . . ?
C36 C31 C32 C33 1.5(4) . . . . ?
N3 C31 C32 C33 -178.6(2) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C35 -1.6(4) . . . . ?
C33 C34 C35 C36 2.0(4) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
N3 C31 C36 C35 178.9(2) . . . . ?
O1 S1 C37 Ga1 24.4(2) . . . . ?
C38 S1 C37 Ga1 -86.5(2) . . . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.070


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
