# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 2429370'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.053(C64 Ga4 N2), 0.105(C), 0.146[C6H14]'
_chemical_formula_sum            'C35 H54.60 Br0.38 Cl0.62 Ga N'
_chemical_formula_weight         611.46
_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'
Br Br -0.2901 2.4595 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.7341(19)
_cell_length_b                   23.0166(13)
_cell_length_c                   9.2046(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.844(2)
_cell_angle_gamma                90
_cell_volume                     6926.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4754
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1591 before and 0.0951 after correction.
The Ratio of minimum to maximum transmission is 0.6376.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            53102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5806
_reflns_number_total             7973
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7973
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.039
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1567
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C30
 1.5 with sigma of 0.02
 C38-C37 = C37-C36 = C36-C35 = C35-C34 = C34-C33
 1.52 with sigma of 0.02
 C38-C36 = C35-C33
 2.53 with sigma of 0.04
 C37-C35 = C36-C34
 2.54 with sigma of 0.04
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.02
 C38-C37 \\sim C37-C36 \\sim C36-C35 \\sim C35-C34 \\sim C34-C33
 with sigma of 0.02
 C38-C36 \\sim C36-C34 \\sim C37-C35 \\sim C35-C33
 with sigma of 0.04
 C21-C30 \\sim C21-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.02
 C21-C31 \\sim C21-C31A
 with sigma of 0.04
 C21-C32 \\sim C21-C32A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C6 \\sim C15 \\sim C16 \\sim C17 \\sim C16A \\sim C17A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C21 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C38 \\sim C37 \\sim C36 \\sim C35 \\sim C34 \\sim C33: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C30A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C38, C37, C36, C35, C34, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=FVAR(1)
 Sof(Br1)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(3)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(3)
 Fixed Sof: C38(0.5) H38C(0.5) H38A(0.5) H38B(0.5) C37(0.5) H37A(0.5)
 H37B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15), C15(H15A), C24(H24), C28(H28), C30(H30), C30A(H30A)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C36(H36A,H36B), C35(H35A,H35B), C34(H34A,H34B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C7(H7), C20(H20), C22(H22)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13C,H13A,H13B), C14(H14A,H14C,
 H14B), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C38(H38C,H38A,
 H38B), C33(H33A,H33B,H33C), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.34146(2) 0.19670(2) 0.36359(3) 0.02369(12) Uani 1 1 d . . . . .
Cl1 Cl 0.3103(3) 0.1428(6) 0.1953(13) 0.0334(11) Uani 0.619(3) 1 d . . P A 3
N1 N 0.28577(7) 0.22839(9) 0.4494(2) 0.0239(5) Uani 1 1 d . . . . .
C1 C 0.25797(8) 0.25302(12) 0.3583(3) 0.0263(6) Uani 1 1 d . . . . .
H1 H 0.262922 0.255852 0.257719 0.032 Uiso 1 1 calc R U . . .
C2 C 0.27809(8) 0.22553(11) 0.5903(3) 0.0252(6) Uani 1 1 d . . . . .
H2 H 0.297760 0.208435 0.656613 0.030 Uiso 1 1 calc R U . . .
C3 C 0.35644(8) 0.27404(12) 0.2811(3) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.36321(9) 0.28157(13) 0.1322(3) 0.0286(6) Uani 1 1 d . . . . .
C5 C 0.36204(10) 0.33722(14) 0.0713(3) 0.0363(7) Uani 1 1 d . . . . .
H5 H 0.365955 0.341502 -0.029733 0.044 Uiso 1 1 calc R U . . .
C6 C 0.35539(11) 0.38604(13) 0.1535(3) 0.0392(7) Uani 1 1 d . U . . .
C7 C 0.35210(10) 0.37882(14) 0.3006(3) 0.0368(7) Uani 1 1 d . . . . .
H7 H 0.348984 0.412243 0.359565 0.044 Uiso 1 1 calc R U . . .
C8 C 0.35315(9) 0.32446(13) 0.3663(3) 0.0279(6) Uani 1 1 d . . . . .
C9 C 0.35316(9) 0.32266(13) 0.5323(3) 0.0300(6) Uani 1 1 d . . . . .
H9 H 0.350669 0.281097 0.562217 0.036 Uiso 1 1 calc R U . . .
C10 C 0.31794(10) 0.35618(14) 0.5954(3) 0.0367(7) Uani 1 1 d . . . . .
H10A H 0.322213 0.397945 0.582142 0.055 Uiso 1 1 calc R U . . .
H10B H 0.316870 0.347517 0.699382 0.055 Uiso 1 1 calc R U . . .
H10C H 0.292114 0.344593 0.545204 0.055 Uiso 1 1 calc R U . . .
C11 C 0.39425(10) 0.34580(15) 0.5972(3) 0.0390(8) Uani 1 1 d . . . . .
H11A H 0.416737 0.323857 0.557093 0.059 Uiso 1 1 calc R U . . .
H11B H 0.395192 0.341256 0.703221 0.059 Uiso 1 1 calc R U . . .
H11C H 0.396982 0.387008 0.572775 0.059 Uiso 1 1 calc R U . . .
C12 C 0.37536(9) 0.23177(14) 0.0348(3) 0.0318(7) Uani 1 1 d . . . . .
H12 H 0.374925 0.195172 0.093239 0.038 Uiso 1 1 calc R U . . .
C13 C 0.41885(10) 0.24045(17) -0.0141(4) 0.0466(9) Uani 1 1 d . . . . .
H13C H 0.420136 0.276301 -0.071082 0.070 Uiso 1 1 calc R U . . .
H13A H 0.426534 0.207387 -0.073982 0.070 Uiso 1 1 calc R U . . .
H13B H 0.437781 0.243227 0.071531 0.070 Uiso 1 1 calc R U . . .
C14 C 0.34581(11) 0.22404(15) -0.0984(3) 0.0403(8) Uani 1 1 d . . . . .
H14A H 0.318070 0.217640 -0.066226 0.060 Uiso 1 1 calc R U . . .
H14C H 0.354284 0.190488 -0.155086 0.060 Uiso 1 1 calc R U . . .
H14B H 0.346194 0.259055 -0.158855 0.060 Uiso 1 1 calc R U . . .
C15 C 0.35210(13) 0.44659(15) 0.0838(4) 0.0511(9) Uani 1 1 d D U . . .
H15 H 0.357261 0.476002 0.162563 0.061 Uiso 0.48(4) 1 calc R U P B 1
H15A H 0.346915 0.474767 0.163530 0.061 Uiso 0.52(4) 1 calc R U P B 2
C16 C 0.3109(4) 0.4573(12) 0.017(3) 0.071(5) Uani 0.48(4) 1 d D U P B 1
H16A H 0.302397 0.423945 -0.043108 0.107 Uiso 0.48(4) 1 calc R U P B 1
H16B H 0.311319 0.492308 -0.042873 0.107 Uiso 0.48(4) 1 calc R U P B 1
H16C H 0.291527 0.462602 0.094235 0.107 Uiso 0.48(4) 1 calc R U P B 1
C17 C 0.3843(5) 0.4555(10) -0.030(2) 0.061(4) Uani 0.48(4) 1 d D U P B 1
H17A H 0.410732 0.440586 0.008230 0.092 Uiso 0.48(4) 1 calc R U P B 1
H17B H 0.386767 0.497070 -0.051068 0.092 Uiso 0.48(4) 1 calc R U P B 1
H17C H 0.375908 0.434658 -0.119196 0.092 Uiso 0.48(4) 1 calc R U P B 1
C18 C 0.36572(9) 0.14699(12) 0.5237(3) 0.0279(6) Uani 1 1 d . . . . .
C19 C 0.40720(9) 0.15402(13) 0.5663(3) 0.0313(7) Uani 1 1 d . . . . .
C20 C 0.42491(10) 0.12053(15) 0.6787(3) 0.0401(8) Uani 1 1 d . . . . .
H20 H 0.453007 0.125972 0.706131 0.048 Uiso 1 1 calc R U . . .
C21 C 0.40266(11) 0.07947(16) 0.7516(4) 0.0462(9) Uani 1 1 d D U . . .
C22 C 0.36200(11) 0.07201(14) 0.7065(4) 0.0419(8) Uani 1 1 d . . . . .
H22 H 0.346411 0.043590 0.754080 0.050 Uiso 1 1 calc R U . . .
C23 C 0.34284(9) 0.10448(12) 0.5939(3) 0.0305(6) Uani 1 1 d . . . . .
C24 C 0.29869(10) 0.08936(13) 0.5522(3) 0.0334(7) Uani 1 1 d . . . . .
H24 H 0.287498 0.120552 0.485845 0.040 Uiso 1 1 calc R U . . .
C25 C 0.29662(12) 0.03194(14) 0.4681(4) 0.0517(10) Uani 1 1 d . . . . .
H25A H 0.313360 0.034786 0.383066 0.078 Uiso 1 1 calc R U . . .
H25B H 0.268182 0.023848 0.436170 0.078 Uiso 1 1 calc R U . . .
H25C H 0.306979 0.000429 0.531385 0.078 Uiso 1 1 calc R U . . .
C26 C 0.27116(11) 0.08562(15) 0.6826(4) 0.0452(8) Uani 1 1 d . . . . .
H26A H 0.277548 0.050084 0.737838 0.068 Uiso 1 1 calc R U . . .
H26B H 0.242412 0.084880 0.647480 0.068 Uiso 1 1 calc R U . . .
H26C H 0.275999 0.119505 0.745604 0.068 Uiso 1 1 calc R U . . .
C27 C 0.44980(12) 0.16428(19) 0.3514(4) 0.0543(10) Uani 1 1 d . . . . .
H27A H 0.466392 0.130788 0.383413 0.081 Uiso 1 1 calc R U . . .
H27B H 0.466558 0.191116 0.297009 0.081 Uiso 1 1 calc R U . . .
H27C H 0.426585 0.150989 0.288720 0.081 Uiso 1 1 calc R U . . .
C28 C 0.43408(9) 0.19521(14) 0.4832(3) 0.0360(7) Uani 1 1 d . . . . .
H28 H 0.416521 0.228239 0.447097 0.043 Uiso 1 1 calc R U . . .
C29 C 0.46991(10) 0.22082(17) 0.5748(4) 0.0487(9) Uani 1 1 d . . . . .
H29A H 0.459830 0.237543 0.664165 0.073 Uiso 1 1 calc R U . . .
H29B H 0.483109 0.251227 0.519207 0.073 Uiso 1 1 calc R U . . .
H29C H 0.489773 0.190108 0.599822 0.073 Uiso 1 1 calc R U . . .
C30 C 0.4172(2) 0.0392(4) 0.8790(7) 0.048(2) Uani 0.587(7) 1 d D U P C 1
H30 H 0.401701 0.001915 0.868690 0.057 Uiso 0.587(7) 1 calc R U P C 1
C31 C 0.4632(2) 0.0251(4) 0.8680(8) 0.068(2) Uani 0.587(7) 1 d D U P C 1
H31A H 0.468295 0.012739 0.768614 0.101 Uiso 0.587(7) 1 calc R U P C 1
H31B H 0.470919 -0.006243 0.936075 0.101 Uiso 0.587(7) 1 calc R U P C 1
H31C H 0.479489 0.059774 0.892304 0.101 Uiso 0.587(7) 1 calc R U P C 1
C32 C 0.4074(3) 0.0652(3) 1.0150(7) 0.058(2) Uani 0.587(7) 1 d D U P C 1
H32A H 0.421572 0.102509 1.026620 0.087 Uiso 0.587(7) 1 calc R U P C 1
H32B H 0.416067 0.039271 1.095224 0.087 Uiso 0.587(7) 1 calc R U P C 1
H32C H 0.377783 0.071460 1.015952 0.087 Uiso 0.587(7) 1 calc R U P C 1
C16A C 0.3149(5) 0.4489(9) -0.024(2) 0.057(4) Uani 0.52(4) 1 d D U P B 2
H16D H 0.318146 0.420138 -0.100805 0.085 Uiso 0.52(4) 1 calc R U P B 2
H16E H 0.312617 0.487769 -0.066527 0.085 Uiso 0.52(4) 1 calc R U P B 2
H16F H 0.290080 0.440130 0.027628 0.085 Uiso 0.52(4) 1 calc R U P B 2
C17A C 0.3906(5) 0.4649(11) 0.018(3) 0.084(5) Uani 0.52(4) 1 d D U P B 2
H17D H 0.412741 0.466425 0.093388 0.126 Uiso 0.52(4) 1 calc R U P B 2
H17E H 0.386805 0.503489 -0.025869 0.126 Uiso 0.52(4) 1 calc R U P B 2
H17F H 0.397541 0.436970 -0.057241 0.126 Uiso 0.52(4) 1 calc R U P B 2
C38 C 0.4954(13) 0.6152(4) 0.280(6) 0.120(12) Uani 0.5 1 d D U P D -1
H38C H 0.503923 0.643053 0.207081 0.180 Uiso 0.5 1 calc R U P D -1
H38A H 0.503919 0.629340 0.377528 0.180 Uiso 0.5 1 calc R U P D -1
H38B H 0.465621 0.610897 0.272809 0.180 Uiso 0.5 1 calc R U P D -1
C37 C 0.5149(3) 0.5580(4) 0.255(2) 0.116(5) Uani 0.5 1 d D U P D -1
H37A H 0.523705 0.557686 0.153515 0.139 Uiso 0.5 1 calc R U P D -1
H37B H 0.540033 0.555811 0.319220 0.139 Uiso 0.5 1 calc R U P D -1
C36 C 0.4919(6) 0.5056(4) 0.276(3) 0.119(6) Uani 0.5 1 d D U P D -1
H36A H 0.465417 0.509872 0.220582 0.143 Uiso 0.5 1 calc R U P D -1
H36B H 0.485798 0.503891 0.380347 0.143 Uiso 0.5 1 calc R U P D -1
C35 C 0.5091(7) 0.4485(4) 0.237(5) 0.121(7) Uani 0.5 1 d D U P D -1
H35A H 0.517185 0.450965 0.135261 0.145 Uiso 0.5 1 calc R U P D -1
H35B H 0.534448 0.442608 0.298618 0.145 Uiso 0.5 1 calc R U P D -1
C34 C 0.4838(5) 0.3959(5) 0.250(3) 0.185(8) Uani 0.5 1 d D U P D -1
H34A H 0.465397 0.392751 0.161757 0.221 Uiso 0.5 1 calc R U P D -1
H34B H 0.466475 0.400692 0.334205 0.221 Uiso 0.5 1 calc R U P D -1
C33 C 0.5068(11) 0.3408(5) 0.268(3) 0.187(9) Uani 0.5 1 d D U P D -1
H33A H 0.525978 0.337027 0.190141 0.281 Uiso 0.5 1 calc R U P D -1
H33B H 0.487649 0.308047 0.263646 0.281 Uiso 0.5 1 calc R U P D -1
H33C H 0.522040 0.340779 0.362491 0.281 Uiso 0.5 1 calc R U P D -1
Br1 Br 0.3026(2) 0.1397(4) 0.1826(9) 0.0331(8) Uani 0.381(3) 1 d . . P A 4
C30A C 0.4285(4) 0.0508(5) 0.8745(14) 0.064(5) Uani 0.413(7) 1 d D U P C 2
H30A H 0.454204 0.048757 0.820545 0.076 Uiso 0.413(7) 1 calc R U P C 2
C31A C 0.4210(3) -0.0116(3) 0.8752(10) 0.058(3) Uani 0.413(7) 1 d D . P C 2
H31D H 0.437634 -0.029645 0.954309 0.087 Uiso 0.413(7) 1 calc R U P C 2
H31E H 0.428275 -0.028264 0.782038 0.087 Uiso 0.413(7) 1 calc R U P C 2
H31F H 0.391961 -0.018865 0.889819 0.087 Uiso 0.413(7) 1 calc R U P C 2
C32A C 0.4452(6) 0.0834(4) 0.9917(13) 0.100(7) Uani 0.413(7) 1 d D . P C 2
H32D H 0.423104 0.099499 1.047287 0.151 Uiso 0.413(7) 1 calc R U P C 2
H32E H 0.461738 0.115144 0.954771 0.151 Uiso 0.413(7) 1 calc R U P C 2
H32F H 0.462512 0.058257 1.054837 0.151 Uiso 0.413(7) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.197(9) . ?
Ga1 N1 2.150(2) . ?
Ga1 C3 2.006(3) . ?
Ga1 C18 1.999(3) . ?
Ga1 Br1 2.429(6) . ?
N1 C1 1.333(3) . ?
N1 C2 1.335(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(4) 7_556 ?
C2 H2 0.9500 . ?
C3 C4 1.410(4) . ?
C3 C8 1.408(4) . ?
C4 C5 1.398(4) . ?
C4 C12 1.520(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(4) . ?
C6 C7 1.373(4) . ?
C6 C15 1.536(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(4) . ?
C8 C9 1.528(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.526(4) . ?
C9 C11 1.540(4) . ?
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 H12 1.0000 . ?
C12 C13 1.527(4) . ?
C12 C14 1.534(4) . ?
C13 H13C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15 1.0000 . ?
C15 H15A 1.0000 . ?
C15 C16 1.474(13) . ?
C15 C17 1.535(12) . ?
C15 C16A 1.532(10) . ?
C15 C17A 1.486(12) . ?
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 C19 1.404(4) . ?
C18 C23 1.409(4) . ?
C19 C20 1.393(4) . ?
C19 C28 1.525(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C21 C22 1.385(5) . ?
C21 C30 1.552(6) . ?
C21 C30A 1.528(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(4) . ?
C23 C24 1.517(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.531(4) . ?
C24 C26 1.539(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.518(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.528(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.548(9) . ?
C30 C32 1.438(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 C37 1.487(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.440(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.480(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.474(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.480(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30A H30A 1.0000 . ?
C30A C31A 1.458(12) . ?
C30A C32A 1.402(12) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 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 Cl1 94.5(3) . . ?
N1 Ga1 Br1 90.6(2) . . ?
C3 Ga1 Cl1 110.4(4) . . ?
C3 Ga1 N1 93.77(10) . . ?
C3 Ga1 Br1 110.4(2) . . ?
C18 Ga1 Cl1 110.5(4) . . ?
C18 Ga1 N1 103.68(10) . . ?
C18 Ga1 C3 133.75(11) . . ?
C18 Ga1 Br1 111.8(2) . . ?
C1 N1 Ga1 118.56(19) . . ?
C1 N1 C2 118.5(2) . . ?
C2 N1 Ga1 122.96(18) . . ?
N1 C1 H1 119.9 . . ?
N1 C1 C2 120.3(3) . 7_556 ?
C2 C1 H1 119.9 7_556 . ?
N1 C2 C1 121.3(2) . 7_556 ?
N1 C2 H2 119.4 . . ?
C1 C2 H2 119.4 7_556 . ?
C4 C3 Ga1 122.0(2) . . ?
C8 C3 Ga1 119.6(2) . . ?
C8 C3 C4 117.4(3) . . ?
C3 C4 C12 122.6(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 C12 117.2(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C15 121.4(3) . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 C15 120.9(3) . . ?
C6 C7 H7 118.8 . . ?
C6 C7 C8 122.5(3) . . ?
C8 C7 H7 118.8 . . ?
C3 C8 C9 122.6(3) . . ?
C7 C8 C3 120.0(3) . . ?
C7 C8 C9 117.3(3) . . ?
C8 C9 H9 107.8 . . ?
C8 C9 C11 109.6(3) . . ?
C10 C9 C8 113.8(2) . . ?
C10 C9 H9 107.8 . . ?
C10 C9 C11 109.8(3) . . ?
C11 C9 H9 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 107.9 . . ?
C4 C12 C13 110.5(3) . . ?
C4 C12 C14 112.7(2) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 109.9(3) . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13C C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C6 C15 H15 107.8 . . ?
C6 C15 H15A 107.1 . . ?
C6 C15 C17 111.7(8) . . ?
C16 C15 C6 111.6(10) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 109.9(10) . . ?
C17 C15 H15 107.8 . . ?
C16A C15 C6 109.8(9) . . ?
C16A C15 H15A 107.1 . . ?
C17A C15 C6 112.6(10) . . ?
C17A C15 H15A 107.1 . . ?
C17A C15 C16A 112.9(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Ga1 118.9(2) . . ?
C19 C18 C23 118.7(3) . . ?
C23 C18 Ga1 122.4(2) . . ?
C18 C19 C28 120.4(3) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 C28 119.2(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C30 128.6(4) . . ?
C20 C21 C30A 111.6(6) . . ?
C22 C21 C20 117.4(3) . . ?
C22 C21 C30 114.0(4) . . ?
C22 C21 C30A 131.0(6) . . ?
C21 C22 H22 118.5 . . ?
C21 C22 C23 123.0(3) . . ?
C23 C22 H22 118.5 . . ?
C18 C23 C24 124.4(3) . . ?
C22 C23 C18 118.8(3) . . ?
C22 C23 C24 116.8(3) . . ?
C23 C24 H24 107.8 . . ?
C23 C24 C25 110.1(3) . . ?
C23 C24 C26 113.7(3) . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 109.4(3) . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C19 C28 H28 107.6 . . ?
C19 C28 C29 114.2(3) . . ?
C27 C28 C19 109.7(3) . . ?
C27 C28 H28 107.6 . . ?
C27 C28 C29 109.9(3) . . ?
C29 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 H30 107.7 . . ?
C31 C30 C21 109.8(6) . . ?
C31 C30 H30 107.7 . . ?
C32 C30 C21 109.6(5) . . ?
C32 C30 H30 107.7 . . ?
C32 C30 C31 113.9(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
H38C C38 H38A 109.5 . . ?
H38C C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C38 C37 H37A 107.5 . . ?
C38 C37 H37B 107.5 . . ?
H37A C37 H37B 107.0 . . ?
C36 C37 C38 119.3(14) . . ?
C36 C37 H37A 107.5 . . ?
C36 C37 H37B 107.5 . . ?
C37 C36 H36A 107.3 . . ?
C37 C36 H36B 107.3 . . ?
C37 C36 C35 120.2(13) . . ?
H36A C36 H36B 106.9 . . ?
C35 C36 H36A 107.3 . . ?
C35 C36 H36B 107.3 . . ?
C36 C35 H35A 107.5 . . ?
C36 C35 H35B 107.5 . . ?
H35A C35 H35B 107.0 . . ?
C34 C35 C36 119.3(15) . . ?
C34 C35 H35A 107.5 . . ?
C34 C35 H35B 107.5 . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C35 C34 C33 115.4(16) . . ?
H34A C34 H34B 107.5 . . ?
C33 C34 H34A 108.4 . . ?
C33 C34 H34B 108.4 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C30A H30A 95.8 . . ?
C31A C30A C21 110.0(8) . . ?
C31A C30A H30A 95.8 . . ?
C32A C30A C21 121.3(9) . . ?
C32A C30A H30A 95.8 . . ?
C32A C30A C31A 125.6(10) . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C1 C2 -179.3(2) . . . 7_556 ?
Ga1 N1 C2 C1 179.3(2) . . . 7_556 ?
Ga1 C3 C4 C5 161.8(2) . . . . ?
Ga1 C3 C4 C12 -23.4(4) . . . . ?
Ga1 C3 C8 C7 -161.9(2) . . . . ?
Ga1 C3 C8 C9 21.8(4) . . . . ?
Ga1 C18 C19 C20 179.2(2) . . . . ?
Ga1 C18 C19 C28 -5.2(4) . . . . ?
Ga1 C18 C23 C22 -179.1(2) . . . . ?
Ga1 C18 C23 C24 3.4(4) . . . . ?
C1 N1 C2 C1 0.6(4) . . . 7_556 ?
C2 N1 C1 C2 -0.6(4) . . . 7_556 ?
C3 C4 C5 C6 1.6(5) . . . . ?
C3 C4 C12 C13 -112.9(3) . . . . ?
C3 C4 C12 C14 123.7(3) . . . . ?
C3 C8 C9 C10 -129.6(3) . . . . ?
C3 C8 C9 C11 106.9(3) . . . . ?
C4 C3 C8 C7 7.0(4) . . . . ?
C4 C3 C8 C9 -169.3(3) . . . . ?
C4 C5 C6 C7 3.5(5) . . . . ?
C4 C5 C6 C15 -177.0(3) . . . . ?
C5 C4 C12 C13 62.0(4) . . . . ?
C5 C4 C12 C14 -61.3(4) . . . . ?
C5 C6 C7 C8 -3.3(5) . . . . ?
C5 C6 C15 C16 81.5(12) . . . . ?
C5 C6 C15 C17 -42.0(11) . . . . ?
C5 C6 C15 C16A 63.4(10) . . . . ?
C5 C6 C15 C17A -63.4(13) . . . . ?
C6 C7 C8 C3 -2.0(5) . . . . ?
C6 C7 C8 C9 174.5(3) . . . . ?
C7 C6 C15 C16 -99.0(12) . . . . ?
C7 C6 C15 C17 137.5(11) . . . . ?
C7 C6 C15 C16A -117.1(9) . . . . ?
C7 C6 C15 C17A 116.1(13) . . . . ?
C7 C8 C9 C10 54.0(4) . . . . ?
C7 C8 C9 C11 -69.4(4) . . . . ?
C8 C3 C4 C5 -6.8(4) . . . . ?
C8 C3 C4 C12 168.0(3) . . . . ?
C12 C4 C5 C6 -173.5(3) . . . . ?
C15 C6 C7 C8 177.1(3) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C18 C19 C28 C27 -83.9(4) . . . . ?
C18 C19 C28 C29 152.3(3) . . . . ?
C18 C23 C24 C25 103.8(3) . . . . ?
C18 C23 C24 C26 -133.0(3) . . . . ?
C19 C18 C23 C22 1.9(4) . . . . ?
C19 C18 C23 C24 -175.6(3) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C19 C20 C21 C30 -179.3(5) . . . . ?
C19 C20 C21 C30A -177.2(6) . . . . ?
C20 C19 C28 C27 91.7(3) . . . . ?
C20 C19 C28 C29 -32.1(4) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C20 C21 C30 C31 -30.1(9) . . . . ?
C20 C21 C30 C32 95.8(7) . . . . ?
C20 C21 C30A C31A -137.2(9) . . . . ?
C20 C21 C30A C32A 61.6(16) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C21 C22 C23 C24 177.2(3) . . . . ?
C22 C21 C30 C31 149.3(6) . . . . ?
C22 C21 C30 C32 -84.8(7) . . . . ?
C22 C21 C30A C31A 44.7(14) . . . . ?
C22 C21 C30A C32A -116.6(14) . . . . ?
C22 C23 C24 C25 -73.7(4) . . . . ?
C22 C23 C24 C26 49.5(4) . . . . ?
C23 C18 C19 C20 -1.7(4) . . . . ?
C23 C18 C19 C28 173.9(3) . . . . ?
C28 C19 C20 C21 -175.5(3) . . . . ?
C30 C21 C22 C23 179.4(4) . . . . ?
C38 C37 C36 C35 174(4) . . . . ?
C37 C36 C35 C34 -176(3) . . . . ?
C36 C35 C34 C33 -156(3) . . . . ?
C30A C21 C22 C23 177.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound3
_database_code_depnum_ccdc_archive 'CCDC 2429372'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_audit_creation_date             2023-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H96 Ga2 N2'
_chemical_formula_sum            'C64 H96 Ga2 N2'
_chemical_formula_weight         1032.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.926(5)
_cell_length_b                   12.299(11)
_cell_length_c                   14.106(9)
_cell_angle_alpha                107.74(3)
_cell_angle_beta                 103.724(19)
_cell_angle_gamma                102.71(3)
_cell_volume                     1511.8(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    149
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      4.81
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3231
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1901 before and 0.1148 after correction.
The Ratio of minimum to maximum transmission is 0.4336.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            reddish
_exptl_crystal_colour_primary    reddish
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_mounting_method   
'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil as less as possible was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25050
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.176
_diffrn_reflns_theta_max         25.176
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4476
_reflns_number_total             5328
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     630
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1095P)²+0.8819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C21 \\sim C30 \\sim C31 \\sim C32 \\sim C30A \\sim C31A \\sim C32A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C11 \\sim C12
\\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C3A \\sim C4A \\sim C5A
\\sim C6A \\sim C7A \\sim C8A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim
C15A \\sim C16A \\sim C17A \\sim C10 \\sim C9A \\sim C10A \\sim Ga1: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C27 \\sim C28 \\sim C29 \\sim C28A \\sim C29A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Same fragment restrains
{Ga1, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A,
C16A, C17A} sigma for 1-2: 0.02, 1-3: 0.04
as
{Ga1, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17}
{C21, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C21, C30, C31, C32}
{C27, C28A, C29A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C27, C28, C29}
4. Others
 Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15A)=
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=1-FVAR(1)
 Sof(C3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=
 Sof(H9)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(H27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=1-FVAR(2)
 Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=FVAR(2)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(3)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15), C30(H30), C24(H24), C27(H27), C27(H27A), C9A(H9A),
  C12A(H12A), C15A(H15A), C30A(H30A)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C1(H1), C2(H2), C20(H20), C22(H22), C5A(H5A), C7A(H7A)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C13A(H13D,
 H13E,H13F), C14A(H14D,H14E,H14F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F),
 C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C31A(H31D,H31E,H31F), C32A(H32D,
 H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.29793(4) 0.18716(3) 0.69420(3) 0.02494(18) Uani 1 1 d D U . . .
C3 C 0.273(2) 0.3398(12) 0.7771(8) 0.0271(18) Uani 0.632(11) 1 d D U P A 1
C4 C 0.2441(17) 0.4219(9) 0.7318(8) 0.0337(19) Uani 0.632(11) 1 d D U P A 1
C5 C 0.2019(10) 0.5169(7) 0.7866(7) 0.0320(18) Uani 0.632(11) 1 d D U P A 1
H5 H 0.180644 0.571591 0.754670 0.038 Uiso 0.632(11) 1 calc R . P A 1
C6 C 0.1900(9) 0.5343(7) 0.8850(6) 0.0296(15) Uani 0.632(11) 1 d D U P A 1
C7 C 0.2219(10) 0.4544(7) 0.9303(7) 0.0300(17) Uani 0.632(11) 1 d D U P A 1
H7 H 0.213984 0.464838 0.998089 0.036 Uiso 0.632(11) 1 calc R . P A 1
C8 C 0.2659(19) 0.3576(10) 0.8792(9) 0.0293(18) Uani 0.632(11) 1 d D U P A 1
C9 C 0.2652(13) 0.4128(11) 0.6254(8) 0.038(2) Uani 0.632(11) 1 d D U P A 1
H9 H 0.272936 0.331087 0.592046 0.046 Uiso 0.632(11) 1 calc R . P A 1
C10 C 0.4067(15) 0.5054(13) 0.6383(9) 0.052(3) Uani 0.632(11) 1 d D U P A 1
H10A H 0.405014 0.586699 0.674481 0.078 Uiso 0.632(11) 1 calc GR . P A 1
H10B H 0.414750 0.497288 0.568680 0.078 Uiso 0.632(11) 1 calc GR . P A 1
H10C H 0.490732 0.491538 0.679809 0.078 Uiso 0.632(11) 1 calc GR . P A 1
C11 C 0.1346(18) 0.4237(19) 0.5505(13) 0.058(4) Uani 0.632(11) 1 d D U P A 1
H11A H 0.044642 0.365285 0.543991 0.087 Uiso 0.632(11) 1 calc GR . P A 1
H11B H 0.146642 0.407679 0.481061 0.087 Uiso 0.632(11) 1 calc GR . P A 1
H11C H 0.128517 0.505233 0.578247 0.087 Uiso 0.632(11) 1 calc GR . P A 1
C12 C 0.1506(8) 0.6411(6) 0.9471(6) 0.0380(17) Uani 0.632(11) 1 d D U P A 1
H12 H 0.103109 0.617050 0.995913 0.046 Uiso 0.632(11) 1 calc R . P A 1
C13 C 0.2927(12) 0.7476(8) 1.0148(8) 0.046(2) Uani 0.632(11) 1 d D U P A 1
H13A H 0.360901 0.720745 1.057735 0.069 Uiso 0.632(11) 1 calc GR . P A 1
H13B H 0.269338 0.813102 1.060923 0.069 Uiso 0.632(11) 1 calc GR . P A 1
H13C H 0.337715 0.776317 0.968486 0.069 Uiso 0.632(11) 1 calc GR . P A 1
C14 C 0.0459(15) 0.6819(14) 0.8786(15) 0.048(3) Uani 0.632(11) 1 d D U P A 1
H14A H 0.097079 0.721005 0.840331 0.072 Uiso 0.632(11) 1 calc GR . P A 1
H14B H 0.010265 0.739073 0.923167 0.072 Uiso 0.632(11) 1 calc GR . P A 1
H14C H -0.036917 0.612049 0.828136 0.072 Uiso 0.632(11) 1 calc GR . P A 1
C15 C 0.2959(14) 0.2716(11) 0.9320(10) 0.030(2) Uani 0.632(11) 1 d D U P A 1
H15 H 0.352206 0.224947 0.895955 0.036 Uiso 0.632(11) 1 calc R . P A 1
C16 C 0.1484(17) 0.1823(15) 0.9155(11) 0.044(3) Uani 0.632(11) 1 d D U P A 1
H16A H 0.087637 0.226779 0.944857 0.067 Uiso 0.632(11) 1 calc GR . P A 1
H16B H 0.165698 0.127145 0.951088 0.067 Uiso 0.632(11) 1 calc GR . P A 1
H16C H 0.098167 0.136256 0.839947 0.067 Uiso 0.632(11) 1 calc GR . P A 1
C17 C 0.385(2) 0.334(2) 1.0488(12) 0.048(4) Uani 0.632(11) 1 d D U P A 1
H17A H 0.480196 0.387560 1.057214 0.071 Uiso 0.632(11) 1 calc GR . P A 1
H17B H 0.400302 0.273669 1.078476 0.071 Uiso 0.632(11) 1 calc GR . P A 1
H17C H 0.332722 0.381511 1.085783 0.071 Uiso 0.632(11) 1 calc GR . P A 1
N1 N 0.1319(3) 0.0853(3) 0.5838(2) 0.0278(7) Uani 1 1 d . . . . .
C1 C 0.1249(4) -0.0285(3) 0.5135(3) 0.0293(8) Uani 1 1 d . . . . .
H1 H 0.212140 -0.049856 0.521241 0.035 Uiso 1 1 calc R . . . .
C2 C 0.0045(4) -0.1064(3) 0.4379(3) 0.0295(8) Uani 1 1 d . . . . .
H2 H 0.010023 -0.180946 0.395751 0.035 Uiso 1 1 calc R . . . .
C18 C 0.4524(4) 0.1103(3) 0.7084(3) 0.0252(7) Uani 1 1 d . . . . .
C19 C 0.4366(4) 0.0095(3) 0.7375(3) 0.0286(8) Uani 1 1 d . . . . .
C20 C 0.5458(4) -0.0443(4) 0.7447(3) 0.0333(9) Uani 1 1 d . . . . .
H20 H 0.533514 -0.112190 0.764426 0.040 Uiso 1 1 calc R . . . .
C21 C 0.6730(4) -0.0013(4) 0.7237(3) 0.0326(8) Uani 1 1 d D U . . .
C30 C 0.796(3) -0.057(2) 0.742(2) 0.038(3) Uani 0.44(7) 1 d D U P B 1
H30 H 0.882589 -0.002357 0.737217 0.046 Uiso 0.44(7) 1 calc R . P B 1
C31 C 0.757(4) -0.178(2) 0.653(3) 0.071(6) Uani 0.44(7) 1 d D U P B 1
H31A H 0.680028 -0.237561 0.660265 0.107 Uiso 0.44(7) 1 calc GR . P B 1
H31B H 0.843502 -0.204022 0.656793 0.107 Uiso 0.44(7) 1 calc GR . P B 1
H31C H 0.721167 -0.170245 0.585271 0.107 Uiso 0.44(7) 1 calc GR . P B 1
C32 C 0.842(3) -0.063(3) 0.849(2) 0.042(4) Uani 0.44(7) 1 d D U P B 1
H32A H 0.869295 0.017553 0.903520 0.062 Uiso 0.44(7) 1 calc GR . P B 1
H32B H 0.926798 -0.092374 0.857008 0.062 Uiso 0.44(7) 1 calc GR . P B 1
H32C H 0.761655 -0.117739 0.857131 0.062 Uiso 0.44(7) 1 calc GR . P B 1
C22 C 0.6882(4) 0.0975(4) 0.6953(3) 0.0315(8) Uani 1 1 d . . . . .
H22 H 0.774630 0.128017 0.681044 0.038 Uiso 1 1 calc R . . . .
C23 C 0.5804(4) 0.1545(3) 0.6866(3) 0.0280(8) Uani 1 1 d . . . . .
C24 C 0.3023(4) -0.0409(4) 0.7646(3) 0.0352(9) Uani 1 1 d . . . . .
H24 H 0.233625 0.005786 0.752336 0.042 Uiso 1 1 calc R . . . .
C25 C 0.2212(5) -0.1741(4) 0.6953(4) 0.0455(10) Uani 1 1 d . . . . .
H25A H 0.198010 -0.184659 0.620928 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.130449 -0.199920 0.710227 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.283243 -0.222605 0.710655 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.3438(5) -0.0253(4) 0.8811(3) 0.0439(10) Uani 1 1 d . . . . .
H26A H 0.409538 -0.071751 0.894724 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.255194 -0.054330 0.897355 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.393027 0.059942 0.925479 0.066 Uiso 1 1 calc GR . . . .
C27 C 0.6034(4) 0.2624(4) 0.6546(3) 0.0339(9) Uani 1 1 d D U . . .
H27 H 0.504850 0.272756 0.633773 0.041 Uiso 0.62(6) 1 calc R . P C 1
H27A H 0.514081 0.288320 0.649333 0.041 Uiso 0.38(6) 1 calc R . P C 2
C28 C 0.654(3) 0.249(2) 0.5588(12) 0.040(3) Uani 0.62(6) 1 d D U P C 1
H28A H 0.758133 0.255332 0.578731 0.059 Uiso 0.62(6) 1 calc GR . P C 1
H28B H 0.640387 0.312769 0.533211 0.059 Uiso 0.62(6) 1 calc GR . P C 1
H28C H 0.597215 0.170356 0.502917 0.059 Uiso 0.62(6) 1 calc GR . P C 1
C29 C 0.700(2) 0.3790(16) 0.7472(14) 0.054(4) Uani 0.62(6) 1 d D U P C 1
H29A H 0.652531 0.395497 0.801163 0.081 Uiso 0.62(6) 1 calc GR . P C 1
H29B H 0.714124 0.445632 0.722426 0.081 Uiso 0.62(6) 1 calc GR . P C 1
H29C H 0.794912 0.370492 0.777187 0.081 Uiso 0.62(6) 1 calc GR . P C 1
C3A C 0.271(5) 0.3444(19) 0.7630(16) 0.028(3) Uani 0.368(11) 1 d D U P A 2
C4A C 0.249(3) 0.4216(16) 0.7116(14) 0.031(3) Uani 0.368(11) 1 d D U P A 2
C5A C 0.2296(18) 0.5299(13) 0.7636(11) 0.031(3) Uani 0.368(11) 1 d D U P A 2
H5A H 0.220550 0.584505 0.729021 0.038 Uiso 0.368(11) 1 calc R . P A 2
C6A C 0.2234(16) 0.5592(11) 0.8636(10) 0.029(2) Uani 0.368(11) 1 d D U P A 2
C7A C 0.2434(19) 0.4820(12) 0.9155(12) 0.031(3) Uani 0.368(11) 1 d D U P A 2
H7A H 0.242055 0.503625 0.985826 0.037 Uiso 0.368(11) 1 calc R . P A 2
C8A C 0.266(3) 0.3719(17) 0.8666(15) 0.031(3) Uani 0.368(11) 1 d D U P A 2
C9A C 0.246(2) 0.398(2) 0.5991(13) 0.036(3) Uani 0.368(11) 1 d D U P A 2
H9A H 0.250307 0.314558 0.568606 0.043 Uiso 0.368(11) 1 calc R . P A 2
C10A C 0.385(2) 0.486(2) 0.6016(14) 0.051(5) Uani 0.368(11) 1 d D U P A 2
H10D H 0.376913 0.566916 0.621053 0.076 Uiso 0.368(11) 1 calc GR . P A 2
H10E H 0.396243 0.460329 0.531762 0.076 Uiso 0.368(11) 1 calc GR . P A 2
H10F H 0.470058 0.485233 0.653450 0.076 Uiso 0.368(11) 1 calc GR . P A 2
C11A C 0.109(3) 0.405(3) 0.528(2) 0.049(5) Uani 0.368(11) 1 d D U P A 2
H11D H 0.022198 0.351863 0.530892 0.074 Uiso 0.368(11) 1 calc GR . P A 2
H11E H 0.110525 0.380010 0.455282 0.074 Uiso 0.368(11) 1 calc GR . P A 2
H11F H 0.106623 0.488049 0.551615 0.074 Uiso 0.368(11) 1 calc GR . P A 2
C12A C 0.1915(14) 0.6760(11) 0.9147(9) 0.038(2) Uani 0.368(11) 1 d D U P A 2
H12A H 0.242976 0.739286 0.893232 0.046 Uiso 0.368(11) 1 calc R . P A 2
C13A C 0.023(2) 0.654(3) 0.872(3) 0.054(6) Uani 0.368(11) 1 d D U P A 2
H13D H -0.027029 0.606838 0.905247 0.082 Uiso 0.368(11) 1 calc GR . P A 2
H13E H -0.012904 0.610376 0.795461 0.082 Uiso 0.368(11) 1 calc GR . P A 2
H13F H 0.004835 0.731758 0.888418 0.082 Uiso 0.368(11) 1 calc GR . P A 2
C14A C 0.241(2) 0.7218(19) 1.0327(13) 0.061(5) Uani 0.368(11) 1 d D U P A 2
H14D H 0.176124 0.669947 1.055217 0.091 Uiso 0.368(11) 1 calc GR . P A 2
H14E H 0.237510 0.804138 1.060547 0.091 Uiso 0.368(11) 1 calc GR . P A 2
H14F H 0.341135 0.721112 1.059340 0.091 Uiso 0.368(11) 1 calc GR . P A 2
C15A C 0.275(2) 0.2849(19) 0.9204(17) 0.031(3) Uani 0.368(11) 1 d D U P A 2
H15A H 0.336066 0.239258 0.889574 0.038 Uiso 0.368(11) 1 calc R . P A 2
C16A C 0.127(3) 0.189(3) 0.889(2) 0.045(5) Uani 0.368(11) 1 d D U P A 2
H16D H 0.142011 0.125811 0.915232 0.067 Uiso 0.368(11) 1 calc GR . P A 2
H16E H 0.084337 0.153468 0.811868 0.067 Uiso 0.368(11) 1 calc GR . P A 2
H16F H 0.061664 0.225752 0.919154 0.067 Uiso 0.368(11) 1 calc GR . P A 2
C17A C 0.355(3) 0.336(4) 1.038(2) 0.043(5) Uani 0.368(11) 1 d D U P A 2
H17D H 0.288245 0.360333 1.075804 0.065 Uiso 0.368(11) 1 calc GR . P A 2
H17E H 0.438726 0.406919 1.055793 0.065 Uiso 0.368(11) 1 calc GR . P A 2
H17F H 0.388730 0.275467 1.058817 0.065 Uiso 0.368(11) 1 calc GR . P A 2
C28A C 0.621(5) 0.223(4) 0.5465(17) 0.051(6) Uani 0.38(6) 1 d D U P C 2
H28D H 0.694921 0.182042 0.546667 0.076 Uiso 0.38(6) 1 calc GR . P C 2
H28E H 0.652002 0.294219 0.529248 0.076 Uiso 0.38(6) 1 calc GR . P C 2
H28F H 0.527492 0.168572 0.493800 0.076 Uiso 0.38(6) 1 calc GR . P C 2
C29A C 0.735(4) 0.367(3) 0.738(2) 0.055(7) Uani 0.38(6) 1 d D U P C 2
H29D H 0.729840 0.375801 0.808687 0.082 Uiso 0.38(6) 1 calc GR . P C 2
H29E H 0.733214 0.442033 0.727241 0.082 Uiso 0.38(6) 1 calc GR . P C 2
H29F H 0.825764 0.351419 0.732653 0.082 Uiso 0.38(6) 1 calc GR . P C 2
C30A C 0.787(2) -0.0670(19) 0.7222(17) 0.038(3) Uani 0.56(7) 1 d D U P B 2
H30A H 0.875855 -0.011756 0.719985 0.046 Uiso 0.56(7) 1 calc R . P B 2
C31A C 0.735(3) -0.1806(18) 0.623(2) 0.060(4) Uani 0.56(7) 1 d D U P B 2
H31D H 0.815672 -0.213769 0.618398 0.090 Uiso 0.56(7) 1 calc GR . P B 2
H31E H 0.702614 -0.160741 0.560619 0.090 Uiso 0.56(7) 1 calc GR . P B 2
H31F H 0.653639 -0.240295 0.625029 0.090 Uiso 0.56(7) 1 calc GR . P B 2
C32A C 0.833(3) -0.093(3) 0.821(2) 0.051(4) Uani 0.56(7) 1 d D U P B 2
H32D H 0.751035 -0.151800 0.822799 0.077 Uiso 0.56(7) 1 calc GR . P B 2
H32E H 0.863778 -0.018237 0.882530 0.077 Uiso 0.56(7) 1 calc GR . P B 2
H32F H 0.915159 -0.125083 0.820362 0.077 Uiso 0.56(7) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 C3 1.988(7) . ?
Ga1 N1 1.843(3) . ?
Ga1 C18 1.973(4) . ?
Ga1 C3A 1.988(12) . ?
C3 C4 1.396(10) . ?
C3 C8 1.411(9) . ?
C4 C5 1.399(9) . ?
C4 C9 1.537(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(10) . ?
C6 C7 1.377(10) . ?
C6 C12 1.528(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.408(9) . ?
C8 C15 1.509(10) . ?
C9 H9 1.0000 . ?
C9 C10 1.534(11) . ?
C9 C11 1.527(12) . ?
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 H12 1.0000 . ?
C12 C13 1.550(13) . ?
C12 C14 1.521(16) . ?
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 H15 1.0000 . ?
C15 C16 1.542(10) . ?
C15 C17 1.525(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1 C1 1.424(5) . ?
N1 C2 1.415(5) 2_556 ?
C1 H1 0.9500 . ?
C1 C2 1.323(5) . ?
C2 H2 0.9500 . ?
C18 C19 1.410(5) . ?
C18 C23 1.410(5) . ?
C19 C20 1.389(5) . ?
C19 C24 1.526(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(6) . ?
C21 C30 1.528(12) . ?
C21 C22 1.381(6) . ?
C21 C30A 1.530(11) . ?
C30 H30 1.0000 . ?
C30 C31 1.526(14) . ?
C30 C32 1.501(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.404(5) . ?
C23 C27 1.516(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.535(6) . ?
C24 C26 1.536(6) . ?
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 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C28 1.528(10) . ?
C27 C29 1.529(10) . ?
C27 C28A 1.518(15) . ?
C27 C29A 1.538(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C3A C4A 1.384(13) . ?
C3A C8A 1.413(13) . ?
C4A C5A 1.390(13) . ?
C4A C9A 1.515(14) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.365(14) . ?
C6A C7A 1.383(14) . ?
C6A C12A 1.537(12) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.413(13) . ?
C8A C15A 1.495(14) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.540(15) . ?
C9A C11A 1.521(15) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12A 1.0000 . ?
C12A C13A 1.56(2) . ?
C12A C14A 1.499(19) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.531(14) . ?
C15A C17A 1.517(15) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30A 1.0000 . ?
C30A C31A 1.528(11) . ?
C30A C32A 1.505(13) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 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 C3 113.4(6) . . ?
N1 Ga1 C18 110.97(14) . . ?
N1 Ga1 C3A 110.8(11) . . ?
C18 Ga1 C3 135.4(6) . . ?
C18 Ga1 C3A 138.2(11) . . ?
C4 C3 Ga1 121.3(6) . . ?
C4 C3 C8 119.2(7) . . ?
C8 C3 Ga1 119.0(6) . . ?
C3 C4 C5 119.2(7) . . ?
C3 C4 C9 120.8(8) . . ?
C5 C4 C9 119.9(8) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.6(7) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 117.8(6) . . ?
C5 C6 C12 122.7(7) . . ?
C7 C6 C12 119.4(6) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(7) . . ?
C8 C7 H7 119.0 . . ?
C3 C8 C15 121.6(8) . . ?
C7 C8 C3 119.0(8) . . ?
C7 C8 C15 119.4(8) . . ?
C4 C9 H9 107.4 . . ?
C10 C9 C4 112.3(8) . . ?
C10 C9 H9 107.4 . . ?
C11 C9 C4 112.0(9) . . ?
C11 C9 H9 107.4 . . ?
C11 C9 C10 110.2(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12 108.1 . . ?
C6 C12 C13 109.1(7) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 C6 113.9(8) . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 109.5(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15 108.0 . . ?
C8 C15 C16 108.4(9) . . ?
C8 C15 C17 113.5(10) . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C17 C15 C16 110.9(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 N1 Ga1 123.0(2) . . ?
C2 N1 Ga1 124.9(2) 2_556 . ?
C2 N1 C1 112.0(3) 2_556 . ?
N1 C1 H1 118.0 . . ?
C2 C1 N1 124.0(3) . . ?
C2 C1 H1 118.0 . . ?
N1 C2 H2 118.0 2_556 . ?
C1 C2 N1 123.9(3) . 2_556 ?
C1 C2 H2 118.0 . . ?
C19 C18 Ga1 121.5(3) . . ?
C19 C18 C23 118.6(3) . . ?
C23 C18 Ga1 119.9(3) . . ?
C18 C19 C24 121.2(3) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 C24 118.6(4) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.7(4) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C30 119.6(13) . . ?
C20 C21 C30A 121.7(10) . . ?
C22 C21 C20 118.0(3) . . ?
C22 C21 C30 122.2(13) . . ?
C22 C21 C30A 120.1(10) . . ?
C21 C30 H30 106.3 . . ?
C31 C30 C21 110.1(14) . . ?
C31 C30 H30 106.3 . . ?
C32 C30 C21 114.6(14) . . ?
C32 C30 H30 106.3 . . ?
C32 C30 C31 112.6(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.3(4) . . ?
C23 C22 H22 118.9 . . ?
C18 C23 C27 121.0(3) . . ?
C22 C23 C18 119.2(4) . . ?
C22 C23 C27 119.8(3) . . ?
C19 C24 H24 107.9 . . ?
C19 C24 C25 112.4(3) . . ?
C19 C24 C26 111.1(3) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 109.3(4) . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 105.5 . . ?
C23 C27 H27A 108.5 . . ?
C23 C27 C28 116.1(9) . . ?
C23 C27 C29 112.3(11) . . ?
C23 C27 C28A 108.1(18) . . ?
C23 C27 C29A 110.3(18) . . ?
C28 C27 H27 105.5 . . ?
C28 C27 C29 110.9(10) . . ?
C29 C27 H27 105.5 . . ?
C28A C27 H27A 108.5 . . ?
C28A C27 C29A 112.9(16) . . ?
C29A C27 H27A 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4A C3A Ga1 122.9(10) . . ?
C4A C3A C8A 120.0(11) . . ?
C8A C3A Ga1 117.0(10) . . ?
C3A C4A C5A 120.2(12) . . ?
C3A C4A C9A 124.2(13) . . ?
C5A C4A C9A 115.5(13) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A C4A 121.1(12) . . ?
C6A C5A H5A 119.4 . . ?
C5A C6A C7A 119.2(10) . . ?
C5A C6A C12A 119.0(11) . . ?
C7A C6A C12A 121.8(11) . . ?
C6A C7A H7A 119.2 . . ?
C6A C7A C8A 121.7(12) . . ?
C8A C7A H7A 119.2 . . ?
C3A C8A C7A 117.6(12) . . ?
C3A C8A C15A 121.3(12) . . ?
C7A C8A C15A 121.0(13) . . ?
C4A C9A H9A 107.5 . . ?
C4A C9A C10A 108.2(13) . . ?
C4A C9A C11A 114.6(16) . . ?
C10A C9A H9A 107.5 . . ?
C11A C9A H9A 107.5 . . ?
C11A C9A C10A 111.2(16) . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C6A C12A H12A 108.3 . . ?
C6A C12A C13A 109.0(14) . . ?
C13A C12A H12A 108.3 . . ?
C14A C12A C6A 113.7(12) . . ?
C14A C12A H12A 108.3 . . ?
C14A C12A C13A 109.1(17) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C8A C15A H15A 104.2 . . ?
C8A C15A C16A 112.5(15) . . ?
C8A C15A C17A 117.4(17) . . ?
C16A C15A H15A 104.2 . . ?
C17A C15A H15A 104.2 . . ?
C17A C15A C16A 112.7(15) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C21 C30A H30A 107.0 . . ?
C31A C30A C21 111.3(10) . . ?
C31A C30A H30A 107.0 . . ?
C32A C30A C21 112.3(12) . . ?
C32A C30A H30A 107.0 . . ?
C32A C30A C31A 111.9(11) . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 C3 C4 C5 168.7(12) . . . . ?
Ga1 C3 C4 C9 -14(2) . . . . ?
Ga1 C3 C8 C7 -168.4(12) . . . . ?
Ga1 C3 C8 C15 8(2) . . . . ?
Ga1 N1 C1 C2 175.5(3) . . . . ?
Ga1 C18 C19 C20 178.7(3) . . . . ?
Ga1 C18 C19 C24 -3.0(5) . . . . ?
Ga1 C18 C23 C22 -178.9(3) . . . . ?
Ga1 C18 C23 C27 1.3(4) . . . . ?
Ga1 C3A C4A C5A 179(2) . . . . ?
Ga1 C3A C4A C9A -2(4) . . . . ?
Ga1 C3A C8A C7A -178(2) . . . . ?
Ga1 C3A C8A C15A -2(4) . . . . ?
C3 Ga1 N1 C1 179.5(5) . . . . ?
C3 Ga1 N1 C2 -4.3(6) . . . 2_556 ?
C3 C4 C5 C6 1.1(18) . . . . ?
C3 C4 C9 C10 -102.4(16) . . . . ?
C3 C4 C9 C11 133.1(15) . . . . ?
C3 C8 C15 C16 -97.1(17) . . . . ?
C3 C8 C15 C17 139.2(17) . . . . ?
C4 C3 C8 C7 3(2) . . . . ?
C4 C3 C8 C15 179.8(14) . . . . ?
C4 C5 C6 C7 0.3(13) . . . . ?
C4 C5 C6 C12 177.2(10) . . . . ?
C5 C4 C9 C10 74.5(14) . . . . ?
C5 C4 C9 C11 -50.0(14) . . . . ?
C5 C6 C7 C8 0.2(13) . . . . ?
C5 C6 C12 C13 -89.2(9) . . . . ?
C5 C6 C12 C14 33.5(12) . . . . ?
C6 C7 C8 C3 -2.0(19) . . . . ?
C6 C7 C8 C15 -178.6(9) . . . . ?
C7 C6 C12 C13 87.7(9) . . . . ?
C7 C6 C12 C14 -149.6(10) . . . . ?
C7 C8 C15 C16 79.4(15) . . . . ?
C7 C8 C15 C17 -44.2(17) . . . . ?
C8 C3 C4 C5 -3(2) . . . . ?
C8 C3 C4 C9 174.1(15) . . . . ?
C9 C4 C5 C6 -175.9(9) . . . . ?
C12 C6 C7 C8 -176.8(10) . . . . ?
N1 C1 C2 N1 1.3(7) . . . 2_556 ?
C2 N1 C1 C2 -1.2(6) 2_556 . . . ?
C18 Ga1 N1 C1 -5.6(3) . . . . ?
C18 Ga1 N1 C2 170.6(3) . . . 2_556 ?
C18 C19 C20 C21 0.0(6) . . . . ?
C18 C19 C24 C25 122.9(4) . . . . ?
C18 C19 C24 C26 -114.2(4) . . . . ?
C18 C23 C27 C28 -132.4(11) . . . . ?
C18 C23 C27 C29 98.5(12) . . . . ?
C18 C23 C27 C28A -120.3(17) . . . . ?
C18 C23 C27 C29A 115.8(18) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
C19 C18 C23 C27 179.8(3) . . . . ?
C19 C20 C21 C30 174.6(12) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C19 C20 C21 C30A -174.5(10) . . . . ?
C20 C19 C24 C25 -58.7(5) . . . . ?
C20 C19 C24 C26 64.2(5) . . . . ?
C20 C21 C30 C31 76.9(19) . . . . ?
C20 C21 C30 C32 -51.3(19) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C20 C21 C30A C31A 74.5(15) . . . . ?
C20 C21 C30A C32A -51.9(14) . . . . ?
C21 C22 C23 C18 0.5(5) . . . . ?
C21 C22 C23 C27 -179.8(3) . . . . ?
C30 C21 C22 C23 -174.7(12) . . . . ?
C22 C21 C30 C31 -108.7(19) . . . . ?
C22 C21 C30 C32 123.0(17) . . . . ?
C22 C21 C30A C31A -99.9(15) . . . . ?
C22 C21 C30A C32A 133.7(13) . . . . ?
C22 C23 C27 C28 47.8(11) . . . . ?
C22 C23 C27 C29 -81.3(12) . . . . ?
C22 C23 C27 C28A 59.9(18) . . . . ?
C22 C23 C27 C29A -64.0(19) . . . . ?
C23 C18 C19 C20 0.2(5) . . . . ?
C23 C18 C19 C24 178.5(3) . . . . ?
C24 C19 C20 C21 -178.4(3) . . . . ?
C3A Ga1 N1 C1 173.2(8) . . . . ?
C3A Ga1 N1 C2 -10.6(8) . . . 2_556 ?
C3A C4A C5A C6A -4(3) . . . . ?
C3A C4A C9A C10A -109(3) . . . . ?
C3A C4A C9A C11A 126(3) . . . . ?
C3A C8A C15A C16A -82(3) . . . . ?
C3A C8A C15A C17A 145(3) . . . . ?
C4A C3A C8A C7A -3(4) . . . . ?
C4A C3A C8A C15A 174(3) . . . . ?
C4A C5A C6A C7A 3(2) . . . . ?
C4A C5A C6A C12A -175.8(17) . . . . ?
C5A C4A C9A C10A 70(2) . . . . ?
C5A C4A C9A C11A -55(2) . . . . ?
C5A C6A C7A C8A -2(2) . . . . ?
C5A C6A C12A C13A 80(2) . . . . ?
C5A C6A C12A C14A -158.6(16) . . . . ?
C6A C7A C8A C3A 2(3) . . . . ?
C6A C7A C8A C15A -174.8(18) . . . . ?
C7A C6A C12A C13A -99(2) . . . . ?
C7A C6A C12A C14A 22.6(19) . . . . ?
C7A C8A C15A C16A 94(3) . . . . ?
C7A C8A C15A C17A -39(3) . . . . ?
C8A C3A C4A C5A 4(4) . . . . ?
C8A C3A C4A C9A -177(3) . . . . ?
C9A C4A C5A C6A 176.9(15) . . . . ?
C12A C6A C7A C8A 177.0(18) . . . . ?
C30A C21 C22 C23 174.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 2429373'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H58 Ga N O, C4 H8 O'
_chemical_formula_sum            'C43 H66 Ga N O2'
_chemical_formula_weight         698.68
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0948(5)
_cell_length_b                   12.5381(7)
_cell_length_c                   18.2742(11)
_cell_angle_alpha                81.321(2)
_cell_angle_beta                 80.234(2)
_cell_angle_gamma                73.737(2)
_cell_volume                     1959.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7987
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4767
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1350 before and 0.0957 after correction.
The Ratio of minimum to maximum transmission is 0.6397.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29779
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5517
_reflns_number_total             7175
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.047
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C18(H18), C27(H27), C30(H30), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C23(H23), C25(H25)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C)
;
_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 0.48921(5) 0.39627(3) 0.77730(2) 0.01766(15) Uani 1 1 d . . . . .
O1 O 0.3190(3) 0.4137(2) 0.70378(14) 0.0203(6) Uani 1 1 d . . . . .
N1 N 0.3311(4) 0.4441(2) 0.85798(17) 0.0181(7) Uani 1 1 d . . . . .
C1 C 0.2152(4) 0.5437(3) 0.8548(2) 0.0198(8) Uani 1 1 d . . . . .
H1 H 0.225047 0.598532 0.813664 0.024 Uiso 1 1 calc R U . . .
C2 C 0.0891(4) 0.5670(3) 0.9070(2) 0.0183(8) Uani 1 1 d . . . . .
H2 H 0.014763 0.636814 0.900508 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0627(4) 0.4895(3) 0.9728(2) 0.0178(8) Uani 1 1 d . . . . .
C4 C 0.1836(4) 0.3855(3) 0.9728(2) 0.0203(8) Uani 1 1 d . . . . .
H4 H 0.176536 0.328126 1.012528 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3055(4) 0.3671(3) 0.9187(2) 0.0198(8) Uani 1 1 d . . . . .
H5 H 0.379324 0.296566 0.922283 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5975(4) 0.4984(3) 0.7096(2) 0.0185(8) Uani 1 1 d . . . . .
C7 C 0.6748(4) 0.4616(3) 0.6395(2) 0.0184(8) Uani 1 1 d . . . . .
C8 C 0.7366(4) 0.5337(3) 0.5854(2) 0.0219(9) Uani 1 1 d . . . . .
H8 H 0.785587 0.507918 0.538783 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7291(4) 0.6419(3) 0.5971(2) 0.0200(8) Uani 1 1 d . . . . .
C10 C 0.6631(4) 0.6752(3) 0.6671(2) 0.0208(8) Uani 1 1 d . . . . .
H10 H 0.661090 0.747717 0.677303 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5997(4) 0.6058(3) 0.7230(2) 0.0199(8) Uani 1 1 d . . . . .
C12 C 0.7924(5) 0.7167(3) 0.5333(2) 0.0246(9) Uani 1 1 d . . . . .
H12 H 0.890372 0.669572 0.508356 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8322(5) 0.8151(3) 0.5577(2) 0.0304(10) Uani 1 1 d . . . . .
H13A H 0.879275 0.855762 0.514175 0.046 Uiso 1 1 calc R U . . .
H13B H 0.905176 0.787475 0.594357 0.046 Uiso 1 1 calc R U . . .
H13C H 0.737801 0.865384 0.580332 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6806(5) 0.7572(4) 0.4753(2) 0.0309(10) Uani 1 1 d . . . . .
H14A H 0.584841 0.807120 0.497035 0.046 Uiso 1 1 calc R U . . .
H14B H 0.657321 0.692848 0.459881 0.046 Uiso 1 1 calc R U . . .
H14C H 0.727928 0.797676 0.431734 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7002(5) 0.3408(3) 0.6240(2) 0.0232(9) Uani 1 1 d . . . . .
H15 H 0.617256 0.311153 0.656564 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6904(5) 0.3273(3) 0.5435(2) 0.0286(10) Uani 1 1 d . . . . .
H16A H 0.780027 0.344317 0.510845 0.043 Uiso 1 1 calc R U . . .
H16B H 0.595357 0.378652 0.527848 0.043 Uiso 1 1 calc R U . . .
H16C H 0.689494 0.250202 0.540148 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8545(5) 0.2701(3) 0.6469(2) 0.0285(10) Uani 1 1 d . . . . .
H17A H 0.870130 0.192692 0.637136 0.043 Uiso 1 1 calc R U . . .
H17B H 0.854332 0.272247 0.700347 0.043 Uiso 1 1 calc R U . . .
H17C H 0.938272 0.299815 0.618141 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5396(4) 0.6468(3) 0.7997(2) 0.0207(8) Uani 1 1 d . . . . .
H18 H 0.491642 0.589922 0.831497 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6728(5) 0.6571(4) 0.8375(2) 0.0293(10) Uani 1 1 d . . . . .
H19A H 0.722050 0.712305 0.807235 0.044 Uiso 1 1 calc R U . . .
H19B H 0.749035 0.584408 0.842045 0.044 Uiso 1 1 calc R U . . .
H19C H 0.632270 0.680987 0.887268 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4148(5) 0.7592(3) 0.7955(2) 0.0284(10) Uani 1 1 d . . . . .
H20A H 0.462674 0.818821 0.771374 0.043 Uiso 1 1 calc R U . . .
H20B H 0.366384 0.775753 0.846128 0.043 Uiso 1 1 calc R U . . .
H20C H 0.336159 0.754429 0.766459 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5945(4) 0.2399(3) 0.8132(2) 0.0178(8) Uani 1 1 d . . . . .
C22 C 0.5715(4) 0.1390(3) 0.7967(2) 0.0202(8) Uani 1 1 d . . . . .
C23 C 0.6404(4) 0.0371(3) 0.8358(2) 0.0206(8) Uani 1 1 d . . . . .
H23 H 0.625332 -0.029730 0.823548 0.025 Uiso 1 1 calc R U . . .
C24 C 0.7296(5) 0.0302(3) 0.8916(2) 0.0221(9) Uani 1 1 d . . . . .
C25 C 0.7537(4) 0.1292(3) 0.9068(2) 0.0214(8) Uani 1 1 d . . . . .
H25 H 0.816388 0.126550 0.944024 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6883(4) 0.2317(3) 0.8688(2) 0.0203(8) Uani 1 1 d . . . . .
C27 C 0.7242(5) 0.3349(3) 0.8898(2) 0.0233(9) Uani 1 1 d . . . . .
H27 H 0.669655 0.401349 0.857904 0.028 Uiso 1 1 calc R U . . .
C28 C 0.6673(5) 0.3564(4) 0.9714(2) 0.0306(10) Uani 1 1 d . . . . .
H28A H 0.718086 0.292361 1.004343 0.046 Uiso 1 1 calc R U . . .
H28B H 0.555174 0.366855 0.981392 0.046 Uiso 1 1 calc R U . . .
H28C H 0.692415 0.423830 0.980819 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8969(5) 0.3257(3) 0.8714(2) 0.0299(10) Uani 1 1 d . . . . .
H29A H 0.916989 0.395683 0.879125 0.045 Uiso 1 1 calc R U . . .
H29B H 0.931255 0.311357 0.819138 0.045 Uiso 1 1 calc R U . . .
H29C H 0.953429 0.263995 0.904032 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7981(5) -0.0802(3) 0.9359(2) 0.0265(9) Uani 1 1 d . . . . .
H30 H 0.771808 -0.140689 0.914927 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7242(5) -0.0795(3) 1.0180(2) 0.0337(11) Uani 1 1 d . . . . .
H31A H 0.770636 -0.150357 1.046337 0.051 Uiso 1 1 calc R U . . .
H31B H 0.612807 -0.070314 1.020967 0.051 Uiso 1 1 calc R U . . .
H31C H 0.742029 -0.017529 1.039016 0.051 Uiso 1 1 calc R U . . .
C32 C 0.9722(5) -0.1076(3) 0.9304(2) 0.0305(10) Uani 1 1 d . . . . .
H32A H 1.001066 -0.051457 0.952933 0.046 Uiso 1 1 calc R U . . .
H32B H 1.017496 -0.107391 0.877810 0.046 Uiso 1 1 calc R U . . .
H32C H 1.010810 -0.181617 0.957035 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4738(5) 0.1369(3) 0.7377(2) 0.0220(9) Uani 1 1 d . . . . .
H33 H 0.440050 0.214738 0.712824 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3283(5) 0.0996(3) 0.7729(2) 0.0287(10) Uani 1 1 d . . . . .
H34A H 0.261690 0.107224 0.734499 0.043 Uiso 1 1 calc R U . . .
H34B H 0.272369 0.146467 0.812362 0.043 Uiso 1 1 calc R U . . .
H34C H 0.357955 0.021352 0.794288 0.043 Uiso 1 1 calc R U . . .
C35 C 0.5666(5) 0.0616(3) 0.6772(2) 0.0291(10) Uani 1 1 d . . . . .
H35A H 0.603810 -0.015005 0.700426 0.044 Uiso 1 1 calc R U . . .
H35B H 0.654992 0.089693 0.652631 0.044 Uiso 1 1 calc R U . . .
H35C H 0.500033 0.062245 0.640147 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2925(4) 0.5061(3) 0.6436(2) 0.0230(9) Uani 1 1 d . . . . .
H36A H 0.363757 0.486104 0.597505 0.028 Uiso 1 1 calc R U . . .
H36B H 0.308113 0.574434 0.658509 0.028 Uiso 1 1 calc R U . . .
C37 C 0.1252(5) 0.5241(3) 0.6314(2) 0.0240(9) Uani 1 1 d . . . . .
H37A H 0.077618 0.603636 0.615430 0.029 Uiso 1 1 calc R U . . .
H37B H 0.117879 0.477774 0.593526 0.029 Uiso 1 1 calc R U . . .
C38 C 0.0490(4) 0.4874(3) 0.7080(2) 0.0227(9) Uani 1 1 d . . . . .
H38A H 0.025982 0.546143 0.741994 0.027 Uiso 1 1 calc R U . . .
H38B H -0.047447 0.467566 0.704667 0.027 Uiso 1 1 calc R U . . .
C39 C 0.1724(4) 0.3860(3) 0.7330(2) 0.0235(9) Uani 1 1 d . . . . .
H39A H 0.160810 0.371762 0.788199 0.028 Uiso 1 1 calc R U . . .
H39B H 0.166514 0.318944 0.712406 0.028 Uiso 1 1 calc R U . . .
O2 O 0.1192(4) 0.7723(2) 0.67783(18) 0.0406(8) Uani 1 1 d . . . . .
C40 C 0.1915(6) 0.8462(4) 0.6253(3) 0.0435(12) Uani 1 1 d . . . . .
H40A H 0.191592 0.831830 0.573476 0.052 Uiso 1 1 calc R U . . .
H40B H 0.299754 0.835015 0.633767 0.052 Uiso 1 1 calc R U . . .
C41 C 0.0977(6) 0.9644(4) 0.6379(3) 0.0440(12) Uani 1 1 d . . . . .
H41A H 0.163737 1.017167 0.627763 0.053 Uiso 1 1 calc R U . . .
H41B H 0.013503 0.990704 0.606311 0.053 Uiso 1 1 calc R U . . .
C42 C 0.0340(6) 0.9511(3) 0.7202(3) 0.0385(11) Uani 1 1 d . . . . .
H42A H 0.110705 0.952619 0.752276 0.046 Uiso 1 1 calc R U . . .
H42B H -0.062023 1.010198 0.732088 0.046 Uiso 1 1 calc R U . . .
C43 C 0.0027(6) 0.8377(4) 0.7291(2) 0.0356(11) Uani 1 1 d . . . . .
H43A H 0.009460 0.802223 0.781060 0.043 Uiso 1 1 calc R U . . .
H43B H -0.101849 0.844368 0.717065 0.043 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 O1 2.162(3) . ?
Ga1 N1 1.915(3) . ?
Ga1 C6 1.988(4) . ?
Ga1 C21 1.991(4) . ?
O1 C36 1.469(4) . ?
O1 C39 1.465(4) . ?
N1 C1 1.391(5) . ?
N1 C5 1.389(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.355(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.458(5) . ?
C3 C3 1.372(7) 2_567 ?
C3 C4 1.451(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.347(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.428(5) . ?
C6 C11 1.411(5) . ?
C7 C8 1.392(5) . ?
C7 C15 1.529(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
C9 C10 1.389(5) . ?
C9 C12 1.522(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(5) . ?
C11 C18 1.526(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.524(5) . ?
C12 C14 1.526(5) . ?
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 H15 1.0000 . ?
C15 C16 1.525(5) . ?
C15 C17 1.524(6) . ?
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 H18 1.0000 . ?
C18 C19 1.535(5) . ?
C18 C20 1.543(5) . ?
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 C22 1.421(5) . ?
C21 C26 1.409(5) . ?
C22 C23 1.401(5) . ?
C22 C33 1.516(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 C25 1.395(5) . ?
C24 C30 1.520(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 C27 1.535(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.532(5) . ?
C27 C29 1.525(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.536(6) . ?
C30 C32 1.512(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.532(6) . ?
C33 C35 1.542(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.524(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.518(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.511(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O2 C40 1.440(6) . ?
O2 C43 1.443(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.519(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.519(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.507(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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 O1 91.44(12) . . ?
N1 Ga1 C6 123.52(14) . . ?
N1 Ga1 C21 104.16(13) . . ?
C6 Ga1 O1 93.67(12) . . ?
C6 Ga1 C21 123.32(15) . . ?
C21 Ga1 O1 115.51(13) . . ?
C36 O1 Ga1 121.5(2) . . ?
C39 O1 Ga1 120.1(2) . . ?
C39 O1 C36 109.0(3) . . ?
C1 N1 Ga1 124.9(2) . . ?
C5 N1 Ga1 119.2(2) . . ?
C5 N1 C1 114.4(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 N1 123.8(3) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 118.6 . . ?
C1 C2 C3 122.8(3) . . ?
C3 C2 H2 118.6 . . ?
C3 C3 C2 124.5(4) 2_567 . ?
C3 C3 C4 123.9(4) 2_567 . ?
C4 C3 C2 111.5(3) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 H4 118.7 . . ?
N1 C5 H5 117.7 . . ?
C4 C5 N1 124.6(3) . . ?
C4 C5 H5 117.7 . . ?
C7 C6 Ga1 117.0(3) . . ?
C11 C6 Ga1 126.1(3) . . ?
C11 C6 C7 116.9(3) . . ?
C6 C7 C15 121.0(3) . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 C15 118.6(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 117.3(3) . . ?
C8 C9 C12 118.6(3) . . ?
C10 C9 C12 124.1(3) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.3(3) . . ?
C11 C10 H10 118.8 . . ?
C6 C11 C18 121.0(3) . . ?
C10 C11 C6 120.6(3) . . ?
C10 C11 C18 118.4(3) . . ?
C9 C12 H12 107.1 . . ?
C9 C12 C13 114.4(3) . . ?
C9 C12 C14 110.2(3) . . ?
C13 C12 H12 107.1 . . ?
C13 C12 C14 110.6(3) . . ?
C14 C12 H12 107.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.3 . . ?
C16 C15 C7 114.6(3) . . ?
C16 C15 H15 107.3 . . ?
C17 C15 C7 109.7(3) . . ?
C17 C15 H15 107.3 . . ?
C17 C15 C16 110.3(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18 107.9 . . ?
C11 C18 C19 110.8(3) . . ?
C11 C18 C20 112.2(3) . . ?
C19 C18 H18 107.9 . . ?
C19 C18 C20 110.1(3) . . ?
C20 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ga1 128.2(3) . . ?
C26 C21 Ga1 113.9(3) . . ?
C26 C21 C22 117.4(3) . . ?
C21 C22 C33 122.3(3) . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 C33 118.0(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.5(4) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C25 117.6(3) . . ?
C23 C24 C30 122.1(3) . . ?
C25 C24 C30 120.3(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C27 121.8(3) . . ?
C25 C26 C21 121.3(4) . . ?
C25 C26 C27 116.9(3) . . ?
C26 C27 H27 107.4 . . ?
C28 C27 C26 113.7(3) . . ?
C28 C27 H27 107.4 . . ?
C29 C27 C26 110.0(3) . . ?
C29 C27 H27 107.4 . . ?
C29 C27 C28 110.6(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30 107.7 . . ?
C24 C30 C31 110.1(3) . . ?
C31 C30 H30 107.7 . . ?
C32 C30 C24 112.9(3) . . ?
C32 C30 H30 107.7 . . ?
C32 C30 C31 110.5(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22 C33 H33 107.8 . . ?
C22 C33 C34 111.2(3) . . ?
C22 C33 C35 111.7(3) . . ?
C34 C33 H33 107.8 . . ?
C34 C33 C35 110.3(3) . . ?
C35 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 H36A 110.7 . . ?
O1 C36 H36B 110.7 . . ?
O1 C36 C37 105.1(3) . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
C36 C37 H37A 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
C38 C37 C36 103.0(3) . . ?
C38 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C37 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.3 . . ?
C39 C38 C37 101.6(3) . . ?
C39 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
O1 C39 C38 105.0(3) . . ?
O1 C39 H39A 110.7 . . ?
O1 C39 H39B 110.7 . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C40 O2 C43 108.9(3) . . ?
O2 C40 H40A 110.4 . . ?
O2 C40 H40B 110.4 . . ?
O2 C40 C41 106.6(4) . . ?
H40A C40 H40B 108.6 . . ?
C41 C40 H40A 110.4 . . ?
C41 C40 H40B 110.4 . . ?
C40 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 C40 102.1(4) . . ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C41 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
H42A C42 H42B 109.2 . . ?
C43 C42 C41 102.0(4) . . ?
C43 C42 H42A 111.4 . . ?
C43 C42 H42B 111.4 . . ?
O2 C43 C42 106.3(4) . . ?
O2 C43 H43A 110.5 . . ?
O2 C43 H43B 110.5 . . ?
C42 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O1 C36 C37 -153.0(2) . . . . ?
Ga1 O1 C39 C38 128.2(3) . . . . ?
Ga1 N1 C1 C2 167.6(3) . . . . ?
Ga1 N1 C5 C4 -169.1(3) . . . . ?
Ga1 C6 C7 C8 172.0(3) . . . . ?
Ga1 C6 C7 C15 -11.8(5) . . . . ?
Ga1 C6 C11 C10 -171.7(3) . . . . ?
Ga1 C6 C11 C18 11.0(5) . . . . ?
Ga1 C21 C22 C23 -170.8(3) . . . . ?
Ga1 C21 C22 C33 9.1(5) . . . . ?
Ga1 C21 C26 C25 171.5(3) . . . . ?
Ga1 C21 C26 C27 -9.0(5) . . . . ?
O1 C36 C37 C38 29.0(4) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
C1 N1 C5 C4 -2.5(5) . . . . ?
C1 C2 C3 C3 179.3(4) . . . 2_567 ?
C1 C2 C3 C4 -2.2(5) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C3 C3 C4 C5 -179.9(4) 2_567 . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C5 N1 C1 C2 1.8(5) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
C6 C7 C15 C16 144.9(4) . . . . ?
C6 C7 C15 C17 -90.4(4) . . . . ?
C6 C11 C18 C19 111.2(4) . . . . ?
C6 C11 C18 C20 -125.4(4) . . . . ?
C7 C6 C11 C10 5.5(5) . . . . ?
C7 C6 C11 C18 -171.8(3) . . . . ?
C7 C8 C9 C10 2.9(6) . . . . ?
C7 C8 C9 C12 -176.9(3) . . . . ?
C8 C7 C15 C16 -38.8(5) . . . . ?
C8 C7 C15 C17 85.9(4) . . . . ?
C8 C9 C10 C11 -2.9(6) . . . . ?
C8 C9 C12 C13 -159.3(4) . . . . ?
C8 C9 C12 C14 75.4(4) . . . . ?
C9 C10 C11 C6 -1.4(6) . . . . ?
C9 C10 C11 C18 176.0(3) . . . . ?
C10 C9 C12 C13 21.0(6) . . . . ?
C10 C9 C12 C14 -104.4(4) . . . . ?
C10 C11 C18 C19 -66.2(4) . . . . ?
C10 C11 C18 C20 57.2(5) . . . . ?
C11 C6 C7 C8 -5.5(5) . . . . ?
C11 C6 C7 C15 170.8(3) . . . . ?
C12 C9 C10 C11 176.8(3) . . . . ?
C15 C7 C8 C9 -175.0(4) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C21 C22 C33 C34 -113.8(4) . . . . ?
C21 C22 C33 C35 122.5(4) . . . . ?
C21 C26 C27 C28 119.0(4) . . . . ?
C21 C26 C27 C29 -116.2(4) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
C22 C21 C26 C27 178.5(3) . . . . ?
C22 C23 C24 C25 -1.9(6) . . . . ?
C22 C23 C24 C30 177.3(4) . . . . ?
C23 C22 C33 C34 66.1(4) . . . . ?
C23 C22 C33 C35 -57.7(5) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C23 C24 C30 C31 -113.9(4) . . . . ?
C23 C24 C30 C32 122.2(4) . . . . ?
C24 C25 C26 C21 0.1(6) . . . . ?
C24 C25 C26 C27 -179.5(3) . . . . ?
C25 C24 C30 C31 65.4(5) . . . . ?
C25 C24 C30 C32 -58.6(5) . . . . ?
C25 C26 C27 C28 -61.5(5) . . . . ?
C25 C26 C27 C29 63.3(4) . . . . ?
C26 C21 C22 C23 0.5(5) . . . . ?
C26 C21 C22 C33 -179.6(3) . . . . ?
C30 C24 C25 C26 -177.9(4) . . . . ?
C33 C22 C23 C24 -178.9(3) . . . . ?
C36 O1 C39 C38 -18.8(4) . . . . ?
C36 C37 C38 C39 -39.8(4) . . . . ?
C37 C38 C39 O1 36.2(4) . . . . ?
C39 O1 C36 C37 -6.6(4) . . . . ?
O2 C40 C41 C42 28.8(5) . . . . ?
C40 O2 C43 C42 -15.2(5) . . . . ?
C40 C41 C42 C43 -36.8(5) . . . . ?
C41 C42 C43 O2 32.7(5) . . . . ?
C43 O2 C40 C41 -8.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



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

data_Compound2
_database_code_depnum_ccdc_archive 'CCDC 2429371'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_audit_creation_date             2024-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H100 Cl2 Ga2 N2'
_chemical_formula_sum            'C70 H100 Cl2 Ga2 N2'
_chemical_formula_weight         1179.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   18.6669(6)
_cell_length_b                   18.6669(6)
_cell_length_c                   39.267(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13682.5(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1548 before and 0.0948 after correction.
The Ratio of minimum to maximum transmission is 0.7387.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5040
_exptl_crystal_mounting_method   
'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil as less as possible was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            68719
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.586
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4575
_reflns_number_total             6037
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.173
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6037
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.038
_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)+(0.0952P)²+130.7516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C26 \\sim C33 \\sim C34 \\sim C35 \\sim C33A \\sim C34A \\sim C35A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C9 \\sim C15 \\sim C16 \\sim C17 \\sim C15A \\sim C16A \\sim C17A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C24 \\sim C30 \\sim C31 \\sim C32 \\sim C30A \\sim C31A \\sim C32A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C26, C33A, C34A, C35A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C26, C33, C34, C35}
{C24, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C24, C30, C31, C32}
{C9, C15A, C16A, C17A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C9, C15, C16, C17}
4. Others
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(2)
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(3)
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12), C18(H18), C30(H30), C33(H33), C27(H27), C15A(H15A),
 C30A(H30A), C33A(H33A)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C23(H23), C25(H25)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C31A(H31D,
 H31E,H31F), C32A(H32D,H32E,H32F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.54717(3) 0.46494(3) 0.27863(2) 0.0297(2) Uani 1 1 d . . . . .
N1 N 0.6258(3) 0.3857(2) 0.27230(13) 0.0347(11) Uani 1 1 d . . . . .
C1 C 0.6843(3) 0.4004(3) 0.25455(18) 0.0420(15) Uani 1 1 d . . . . .
H1 H 0.691924 0.448465 0.247482 0.050 Uiso 1 1 calc R U . . .
C2 C 0.7350(4) 0.3493(3) 0.24573(18) 0.0453(17) Uani 1 1 d . . . . .
H2 H 0.776892 0.362894 0.233637 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7242(3) 0.2785(3) 0.25462(15) 0.0341(13) Uani 1 1 d . . . . .
C4 C 0.6624(3) 0.2638(3) 0.27309(19) 0.0471(17) Uani 1 1 d . . . . .
H4 H 0.652354 0.216046 0.279909 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6160(4) 0.3176(3) 0.28153(19) 0.0481(18) Uani 1 1 d . . . . .
H5 H 0.574822 0.305924 0.294600 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5145(3) 0.4949(3) 0.32467(15) 0.0311(12) Uani 1 1 d . . . . .
C7 C 0.5473(3) 0.4796(3) 0.35635(15) 0.0344(13) Uani 1 1 d . . . . .
C8 C 0.5205(3) 0.5104(3) 0.38582(15) 0.0391(14) Uani 1 1 d . . . . .
H8 H 0.542385 0.499045 0.406982 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4629(4) 0.5573(3) 0.38551(16) 0.0428(15) Uani 1 1 d D U . . .
C15 C 0.4436(19) 0.586(2) 0.4206(8) 0.052(3) Uani 0.235(18) 1 d D U P A 1
H15 H 0.459128 0.546319 0.435819 0.062 Uiso 0.235(18) 1 calc R U P A 1
C16 C 0.489(2) 0.645(2) 0.4320(9) 0.065(6) Uani 0.235(18) 1 d D U P A 1
H16A H 0.535163 0.625286 0.439982 0.097 Uiso 0.235(18) 1 calc R U P A 1
H16B H 0.465837 0.670523 0.450584 0.097 Uiso 0.235(18) 1 calc R U P A 1
H16C H 0.498057 0.677672 0.412970 0.097 Uiso 0.235(18) 1 calc R U P A 1
C17 C 0.3632(19) 0.587(3) 0.4259(14) 0.056(6) Uani 0.235(18) 1 d D U P A 1
H17A H 0.340774 0.618612 0.409236 0.084 Uiso 0.235(18) 1 calc R U P A 1
H17B H 0.352360 0.603538 0.448977 0.084 Uiso 0.235(18) 1 calc R U P A 1
H17C H 0.344515 0.537987 0.422976 0.084 Uiso 0.235(18) 1 calc R U P A 1
C10 C 0.4311(3) 0.5720(3) 0.35476(17) 0.0418(15) Uani 1 1 d . . . . .
H10 H 0.391468 0.603818 0.354131 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4549(3) 0.5419(3) 0.32472(16) 0.0360(14) Uani 1 1 d . . . . .
C12 C 0.6124(3) 0.4309(3) 0.35927(17) 0.0424(15) Uani 1 1 d . . . . .
H12 H 0.632031 0.423749 0.335809 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6717(4) 0.4637(5) 0.3809(2) 0.062(2) Uani 1 1 d . . . . .
H13A H 0.683601 0.511395 0.372132 0.093 Uiso 1 1 calc R U . . .
H13B H 0.714245 0.433081 0.380053 0.093 Uiso 1 1 calc R U . . .
H13C H 0.655254 0.467892 0.404562 0.093 Uiso 1 1 calc R U . . .
C14 C 0.5920(5) 0.3584(4) 0.3729(2) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.572902 0.363625 0.396050 0.103 Uiso 1 1 calc R U . . .
H14B H 0.634425 0.327454 0.373467 0.103 Uiso 1 1 calc R U . . .
H14C H 0.555490 0.336929 0.358215 0.103 Uiso 1 1 calc R U . . .
C18 C 0.4164(3) 0.5627(3) 0.29155(18) 0.0428(15) Uani 1 1 d . . . . .
H18 H 0.441436 0.537561 0.272465 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4213(4) 0.6438(4) 0.2844(2) 0.060(2) Uani 1 1 d . . . . .
H19A H 0.394781 0.655062 0.263566 0.090 Uiso 1 1 calc R U . . .
H19B H 0.471634 0.657466 0.281591 0.090 Uiso 1 1 calc R U . . .
H19C H 0.400596 0.670285 0.303579 0.090 Uiso 1 1 calc R U . . .
C20 C 0.3388(4) 0.5368(4) 0.29175(19) 0.0562(19) Uani 1 1 d . . . . .
H20A H 0.312946 0.559536 0.310613 0.084 Uiso 1 1 calc R U . . .
H20B H 0.337738 0.484672 0.294628 0.084 Uiso 1 1 calc R U . . .
H20C H 0.315783 0.549613 0.270154 0.084 Uiso 1 1 calc R U . . .
C21 C 0.5879(3) 0.5416(3) 0.24887(15) 0.0320(13) Uani 1 1 d . . . . .
C22 C 0.6341(3) 0.5924(3) 0.26419(15) 0.0356(13) Uani 1 1 d . . . . .
C23 C 0.6579(4) 0.6518(3) 0.24559(17) 0.0426(15) Uani 1 1 d . . . . .
H23 H 0.688262 0.685796 0.256354 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6385(4) 0.6624(3) 0.21222(18) 0.0478(16) Uani 1 1 d D U . . .
C30 C 0.6675(12) 0.7212(11) 0.1890(7) 0.050(3) Uani 0.48(6) 1 d D U P B 1
H30 H 0.691621 0.757665 0.203708 0.060 Uiso 0.48(6) 1 calc R U P B 1
C31 C 0.7217(14) 0.6934(19) 0.1646(7) 0.059(5) Uani 0.48(6) 1 d D U P B 1
H31A H 0.761304 0.671383 0.177175 0.088 Uiso 0.48(6) 1 calc R U P B 1
H31B H 0.740093 0.732994 0.150690 0.088 Uiso 0.48(6) 1 calc R U P B 1
H31C H 0.699470 0.657526 0.149724 0.088 Uiso 0.48(6) 1 calc R U P B 1
C32 C 0.6093(14) 0.7597(15) 0.1685(9) 0.058(5) Uani 0.48(6) 1 d D U P B 1
H32A H 0.593973 0.729222 0.149511 0.087 Uiso 0.48(6) 1 calc R U P B 1
H32B H 0.628391 0.804858 0.159533 0.087 Uiso 0.48(6) 1 calc R U P B 1
H32C H 0.568183 0.769755 0.183267 0.087 Uiso 0.48(6) 1 calc R U P B 1
C25 C 0.5961(4) 0.6112(3) 0.19678(18) 0.0478(16) Uani 1 1 d . . . . .
H25 H 0.584060 0.616823 0.173431 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5704(4) 0.5514(3) 0.21442(16) 0.0401(14) Uani 1 1 d D U . . .
C33 C 0.5312(10) 0.4939(8) 0.1936(4) 0.047(3) Uani 0.65(4) 1 d D U P C 1
H33 H 0.519987 0.453096 0.209241 0.056 Uiso 0.65(4) 1 calc R U P C 1
C34 C 0.5785(15) 0.4652(9) 0.1650(4) 0.059(4) Uani 0.65(4) 1 d D U P C 1
H34A H 0.589316 0.503980 0.148941 0.089 Uiso 0.65(4) 1 calc R U P C 1
H34B H 0.553309 0.426645 0.152995 0.089 Uiso 0.65(4) 1 calc R U P C 1
H34C H 0.623232 0.446615 0.174580 0.089 Uiso 0.65(4) 1 calc R U P C 1
C35 C 0.4589(9) 0.5251(13) 0.1806(5) 0.059(4) Uani 0.65(4) 1 d D U P C 1
H35A H 0.430148 0.541067 0.200069 0.088 Uiso 0.65(4) 1 calc R U P C 1
H35B H 0.432732 0.488072 0.168057 0.088 Uiso 0.65(4) 1 calc R U P C 1
H35C H 0.468352 0.565874 0.165542 0.088 Uiso 0.65(4) 1 calc R U P C 1
C27 C 0.6607(3) 0.5848(3) 0.30074(16) 0.0412(15) Uani 1 1 d . . . . .
H27 H 0.641883 0.538227 0.309651 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7436(4) 0.5809(4) 0.30233(19) 0.0519(18) Uani 1 1 d . . . . .
H28A H 0.760343 0.539935 0.288909 0.078 Uiso 1 1 calc R U . . .
H28B H 0.758825 0.575161 0.326059 0.078 Uiso 1 1 calc R U . . .
H28C H 0.763960 0.625149 0.293038 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6321(4) 0.6431(4) 0.32353(18) 0.0578(19) Uani 1 1 d . . . . .
H29A H 0.648930 0.689761 0.315313 0.087 Uiso 1 1 calc R U . . .
H29B H 0.649209 0.635435 0.346841 0.087 Uiso 1 1 calc R U . . .
H29C H 0.579628 0.642133 0.323245 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.45716(6) 0.38556(6) 0.26130(3) 0.0219(3) Uani 1 1 d . . . . .
C15A C 0.4349(7) 0.5932(7) 0.4178(3) 0.053(2) Uani 0.765(18) 1 d D U P A 2
H15A H 0.467429 0.575289 0.436125 0.063 Uiso 0.765(18) 1 calc R U P A 2
C16A C 0.4465(8) 0.6702(5) 0.4176(3) 0.068(4) Uani 0.765(18) 1 d D U P A 2
H16D H 0.416011 0.692305 0.400176 0.103 Uiso 0.765(18) 1 calc R U P A 2
H16E H 0.496847 0.680331 0.412499 0.103 Uiso 0.765(18) 1 calc R U P A 2
H16F H 0.434275 0.689959 0.439981 0.103 Uiso 0.765(18) 1 calc R U P A 2
C17A C 0.3614(7) 0.5650(7) 0.4278(4) 0.058(3) Uani 0.765(18) 1 d D U P A 2
H17D H 0.345597 0.588636 0.448778 0.087 Uiso 0.765(18) 1 calc R U P A 2
H17E H 0.364156 0.513174 0.431566 0.087 Uiso 0.765(18) 1 calc R U P A 2
H17F H 0.327103 0.575019 0.409512 0.087 Uiso 0.765(18) 1 calc R U P A 2
C30A C 0.6649(12) 0.7310(10) 0.1954(6) 0.049(3) Uani 0.52(6) 1 d D U P B 2
H30A H 0.687243 0.760089 0.213918 0.058 Uiso 0.52(6) 1 calc R U P B 2
C31A C 0.7228(13) 0.7155(16) 0.1710(7) 0.060(5) Uani 0.52(6) 1 d D U P B 2
H31D H 0.705565 0.681482 0.153834 0.090 Uiso 0.52(6) 1 calc R U P B 2
H31E H 0.763659 0.694668 0.183144 0.090 Uiso 0.52(6) 1 calc R U P B 2
H31F H 0.737709 0.759964 0.159792 0.090 Uiso 0.52(6) 1 calc R U P B 2
C32A C 0.6045(13) 0.7759(12) 0.1814(9) 0.057(5) Uani 0.52(6) 1 d D U P B 2
H32D H 0.623754 0.821085 0.172581 0.086 Uiso 0.52(6) 1 calc R U P B 2
H32E H 0.570093 0.786060 0.199655 0.086 Uiso 0.52(6) 1 calc R U P B 2
H32F H 0.580478 0.749848 0.163045 0.086 Uiso 0.52(6) 1 calc R U P B 2
C33A C 0.5137(15) 0.5060(16) 0.1958(7) 0.045(3) Uani 0.35(4) 1 d D U P C 2
H33A H 0.492529 0.472380 0.212875 0.054 Uiso 0.35(4) 1 calc R U P C 2
C34A C 0.549(2) 0.4607(15) 0.1680(8) 0.051(5) Uani 0.35(4) 1 d D U P C 2
H34D H 0.512084 0.431112 0.156863 0.076 Uiso 0.35(4) 1 calc R U P C 2
H34E H 0.585200 0.429606 0.178131 0.076 Uiso 0.35(4) 1 calc R U P C 2
H34F H 0.571041 0.492154 0.151084 0.076 Uiso 0.35(4) 1 calc R U P C 2
C35A C 0.4520(14) 0.554(2) 0.1819(9) 0.059(6) Uani 0.35(4) 1 d D U P C 2
H35D H 0.470849 0.586370 0.164623 0.089 Uiso 0.35(4) 1 calc R U P C 2
H35E H 0.430949 0.581151 0.200610 0.089 Uiso 0.35(4) 1 calc R U P C 2
H35F H 0.415100 0.522942 0.171653 0.089 Uiso 0.35(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 2.099(5) . ?
Ga1 C6 1.988(6) . ?
Ga1 C21 1.997(6) . ?
Ga1 Cl1 2.3413(12) . ?
N1 C1 1.324(8) . ?
N1 C5 1.334(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(8) . ?
C3 C3 1.479(11) 13_655 ?
C3 C4 1.390(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(8) . ?
C6 C11 1.416(8) . ?
C7 C8 1.386(8) . ?
C7 C12 1.523(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(9) . ?
C9 C15 1.523(18) . ?
C9 C10 1.373(9) . ?
C9 C15A 1.524(10) . ?
C15 H15 1.0000 . ?
C15 C16 1.45(2) . ?
C15 C17 1.52(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.380(9) . ?
C11 C18 1.538(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.525(10) . ?
C12 C14 1.504(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.541(9) . ?
C18 C20 1.529(10) . ?
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 C22 1.416(8) . ?
C21 C26 1.404(8) . ?
C22 C23 1.401(8) . ?
C22 C27 1.525(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(10) . ?
C24 C30 1.527(13) . ?
C24 C25 1.380(9) . ?
C24 C30A 1.524(13) . ?
C30 H30 1.0000 . ?
C30 C31 1.488(17) . ?
C30 C32 1.532(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.399(9) . ?
C26 C33 1.535(11) . ?
C26 C33A 1.540(16) . ?
C33 H33 1.0000 . ?
C33 C34 1.527(14) . ?
C33 C35 1.555(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.550(9) . ?
C27 C29 1.507(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.454(14) . ?
C15A C17A 1.522(12) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C30A H30A 1.0000 . ?
C30A C31A 1.472(16) . ?
C30A C32A 1.507(15) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33A 1.0000 . ?
C33A C34A 1.529(19) . ?
C33A C35A 1.55(2) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 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 Cl1 91.21(14) . . ?
C6 Ga1 N1 121.4(2) . . ?
C6 Ga1 C21 116.5(2) . . ?
C6 Ga1 Cl1 102.86(16) . . ?
C21 Ga1 N1 99.8(2) . . ?
C21 Ga1 Cl1 123.81(18) . . ?
C1 N1 Ga1 119.5(4) . . ?
C1 N1 C5 117.0(5) . . ?
C5 N1 Ga1 123.0(4) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(5) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C3 122.1(7) . 13_655 ?
C2 C3 C4 116.1(5) . . ?
C4 C3 C3 121.8(6) . 13_655 ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 123.2(6) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 Ga1 127.6(4) . . ?
C7 C6 C11 117.6(5) . . ?
C11 C6 Ga1 114.6(4) . . ?
C6 C7 C12 122.1(5) . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 C12 118.3(6) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.3(6) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C15 114(2) . . ?
C8 C9 C15A 122.4(8) . . ?
C10 C9 C8 117.9(6) . . ?
C10 C9 C15 129(2) . . ?
C10 C9 C15A 119.7(8) . . ?
C9 C15 H15 101.9 . . ?
C16 C15 C9 114(2) . . ?
C16 C15 H15 101.9 . . ?
C16 C15 C17 122(3) . . ?
C17 C15 C9 111(2) . . ?
C17 C15 H15 101.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.1(6) . . ?
C11 C10 H10 118.9 . . ?
C6 C11 C18 121.5(5) . . ?
C10 C11 C6 120.4(6) . . ?
C10 C11 C18 118.1(5) . . ?
C7 C12 H12 107.6 . . ?
C7 C12 C13 112.3(6) . . ?
C13 C12 H12 107.6 . . ?
C14 C12 C7 111.3(6) . . ?
C14 C12 H12 107.6 . . ?
C14 C12 C13 110.3(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C18 H18 107.3 . . ?
C11 C18 C19 112.0(6) . . ?
C19 C18 H18 107.3 . . ?
C20 C18 C11 111.0(5) . . ?
C20 C18 H18 107.3 . . ?
C20 C18 C19 111.6(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ga1 117.6(4) . . ?
C26 C21 Ga1 124.7(4) . . ?
C26 C21 C22 117.6(5) . . ?
C21 C22 C27 122.4(5) . . ?
C23 C22 C21 120.1(6) . . ?
C23 C22 C27 117.5(5) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C30 125.4(12) . . ?
C23 C24 C25 118.1(6) . . ?
C23 C24 C30A 116.7(12) . . ?
C25 C24 C30 116.0(13) . . ?
C25 C24 C30A 125.2(12) . . ?
C24 C30 H30 107.7 . . ?
C24 C30 C32 113.6(14) . . ?
C31 C30 C24 112.1(14) . . ?
C31 C30 H30 107.7 . . ?
C31 C30 C32 107.9(15) . . ?
C32 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.1(6) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C33 122.2(8) . . ?
C21 C26 C33A 123.0(13) . . ?
C25 C26 C21 120.1(6) . . ?
C25 C26 C33 117.3(8) . . ?
C25 C26 C33A 116.1(13) . . ?
C26 C33 H33 107.8 . . ?
C26 C33 C35 109.1(9) . . ?
C34 C33 C26 111.2(10) . . ?
C34 C33 H33 107.8 . . ?
C34 C33 C35 113.0(11) . . ?
C35 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C22 C27 H27 107.2 . . ?
C22 C27 C28 111.5(6) . . ?
C28 C27 H27 107.2 . . ?
C29 C27 C22 112.1(5) . . ?
C29 C27 H27 107.2 . . ?
C29 C27 C28 111.3(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C15A H15A 104.2 . . ?
C16A C15A C9 112.3(9) . . ?
C16A C15A H15A 104.2 . . ?
C16A C15A C17A 118.5(10) . . ?
C17A C15A C9 111.8(8) . . ?
C17A C15A H15A 104.2 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C24 C30A H30A 105.9 . . ?
C31A C30A C24 110.7(13) . . ?
C31A C30A H30A 105.9 . . ?
C31A C30A C32A 115.0(15) . . ?
C32A C30A C24 112.5(13) . . ?
C32A C30A H30A 105.9 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C26 C33A H33A 107.4 . . ?
C26 C33A C35A 111.3(17) . . ?
C34A C33A C26 110.6(17) . . ?
C34A C33A H33A 107.4 . . ?
C34A C33A C35A 112.4(18) . . ?
C35A C33A H33A 107.4 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C1 C2 -172.3(6) . . . . ?
Ga1 N1 C5 C4 170.2(6) . . . . ?
Ga1 C6 C7 C8 174.2(4) . . . . ?
Ga1 C6 C7 C12 -4.9(8) . . . . ?
Ga1 C6 C11 C10 -174.0(5) . . . . ?
Ga1 C6 C11 C18 4.1(7) . . . . ?
Ga1 C21 C22 C23 -172.9(5) . . . . ?
Ga1 C21 C22 C27 8.0(8) . . . . ?
Ga1 C21 C26 C25 173.2(5) . . . . ?
Ga1 C21 C26 C33 -14.4(13) . . . . ?
Ga1 C21 C26 C33A 3.6(17) . . . . ?
N1 C1 C2 C3 2.2(11) . . . . ?
C1 N1 C5 C4 -1.0(11) . . . . ?
C1 C2 C3 C3 178.9(8) . . . 13_655 ?
C1 C2 C3 C4 -1.7(10) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C3 C3 C4 C5 179.4(8) 13_655 . . . ?
C3 C4 C5 N1 1.4(12) . . . . ?
C5 N1 C1 C2 -0.8(10) . . . . ?
C6 C7 C8 C9 -1.2(9) . . . . ?
C6 C7 C12 C13 131.7(6) . . . . ?
C6 C7 C12 C14 -104.1(7) . . . . ?
C6 C11 C18 C19 -117.5(7) . . . . ?
C6 C11 C18 C20 117.1(6) . . . . ?
C7 C6 C11 C10 0.9(8) . . . . ?
C7 C6 C11 C18 179.0(5) . . . . ?
C7 C8 C9 C15 -178.4(15) . . . . ?
C7 C8 C9 C10 1.3(10) . . . . ?
C7 C8 C9 C15A -177.9(7) . . . . ?
C8 C7 C12 C13 -47.4(8) . . . . ?
C8 C7 C12 C14 76.8(8) . . . . ?
C8 C9 C15 C16 80(4) . . . . ?
C8 C9 C15 C17 -137(3) . . . . ?
C8 C9 C10 C11 -0.2(10) . . . . ?
C8 C9 C15A C16A 113.0(12) . . . . ?
C8 C9 C15A C17A -110.9(12) . . . . ?
C9 C10 C11 C6 -0.9(9) . . . . ?
C9 C10 C11 C18 -179.0(6) . . . . ?
C15 C9 C10 C11 179.4(17) . . . . ?
C10 C9 C15 C16 -100(3) . . . . ?
C10 C9 C15 C17 43(4) . . . . ?
C10 C9 C15A C16A -66.1(13) . . . . ?
C10 C9 C15A C17A 69.9(14) . . . . ?
C10 C11 C18 C19 60.6(8) . . . . ?
C10 C11 C18 C20 -64.9(8) . . . . ?
C11 C6 C7 C8 0.1(8) . . . . ?
C11 C6 C7 C12 -179.0(5) . . . . ?
C12 C7 C8 C9 177.9(6) . . . . ?
C21 C22 C23 C24 -1.0(10) . . . . ?
C21 C22 C27 C28 120.4(6) . . . . ?
C21 C22 C27 C29 -114.1(7) . . . . ?
C21 C26 C33 C34 -115.3(12) . . . . ?
C21 C26 C33 C35 119.4(11) . . . . ?
C21 C26 C33A C34A -114.6(19) . . . . ?
C21 C26 C33A C35A 120(2) . . . . ?
C22 C21 C26 C25 -2.5(9) . . . . ?
C22 C21 C26 C33 169.8(11) . . . . ?
C22 C21 C26 C33A -172.2(16) . . . . ?
C22 C23 C24 C30 -173.6(13) . . . . ?
C22 C23 C24 C25 -2.0(11) . . . . ?
C22 C23 C24 C30A 177.1(11) . . . . ?
C23 C22 C27 C28 -58.8(8) . . . . ?
C23 C22 C27 C29 66.7(8) . . . . ?
C23 C24 C30 C31 102.9(17) . . . . ?
C23 C24 C30 C32 -134.5(15) . . . . ?
C23 C24 C25 C26 2.7(11) . . . . ?
C23 C24 C30A C31A 106.6(16) . . . . ?
C23 C24 C30A C32A -123.1(16) . . . . ?
C24 C25 C26 C21 -0.4(11) . . . . ?
C24 C25 C26 C33 -173.1(11) . . . . ?
C24 C25 C26 C33A 169.9(15) . . . . ?
C30 C24 C25 C26 175.1(12) . . . . ?
C25 C24 C30 C31 -68.9(18) . . . . ?
C25 C24 C30 C32 53.7(18) . . . . ?
C25 C24 C30A C31A -74.5(18) . . . . ?
C25 C24 C30A C32A 55.9(18) . . . . ?
C25 C26 C33 C34 57.2(15) . . . . ?
C25 C26 C33 C35 -68.1(14) . . . . ?
C25 C26 C33A C34A 75(2) . . . . ?
C25 C26 C33A C35A -50(3) . . . . ?
C26 C21 C22 C23 3.2(9) . . . . ?
C26 C21 C22 C27 -176.0(6) . . . . ?
C27 C22 C23 C24 178.2(6) . . . . ?
C15A C9 C10 C11 179.0(7) . . . . ?
C30A C24 C25 C26 -176.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
