# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ak19_a
_database_code_depnum_ccdc_archive 'CCDC 2160596'
loop_
_audit_author_name
_audit_author_address
'Denis Spasyuk'
;Canadian Light Source Inc 
Canada
;
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H65 Ga N3 O P Si'
_chemical_formula_sum            'C38 H65 Ga N3 O P Si'
_chemical_formula_weight         708.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0013 '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 0.3084 1.4215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0703 0.0593 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.943(3)
_cell_length_b                   12.950(3)
_cell_length_c                   23.406(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.16(3)
_cell_angle_gamma                90
_cell_volume                     3923.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    15278
_cell_measurement_theta_min      1.444
_cell_measurement_theta_max      30.870

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4066
_exptl_absorpt_correction_T_max  0.4938
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.65254
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix MX300HE CCD area detector'
_diffrn_measurement_method       'κ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49408
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_theta_min         1.444
_diffrn_reflns_theta_max         22.855
_diffrn_reflns_theta_full        22.855
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6944
_reflns_number_gt                6329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXL2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hubschle, 2011)'
_computing_publication_material  'Linxtl  6.0.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+3.3074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6944
_refine_ls_number_parameters     463
_refine_ls_number_restraints     506
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.30464(2) 0.29772(2) 0.35583(2) 0.02575(12) Uani 1 1 d . . . . .
P1 P 0.20649(6) 0.33288(7) 0.23309(3) 0.0362(2) Uani 1 1 d D . . . .
Si1 Si 0.50032(6) 0.47103(6) 0.37196(3) 0.03115(19) Uani 1 1 d . . . . .
O1 O 0.26193(18) 0.43265(16) 0.23888(9) 0.0428(5) Uani 1 1 d . . . . .
N1 N 0.20275(17) 0.34174(17) 0.41453(10) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.36662(18) 0.19013(16) 0.40510(10) 0.0272(5) Uani 1 1 d . . . . .
N3 N 0.39850(18) 0.40509(18) 0.34359(11) 0.0292(5) Uani 1 1 d . . . . .
H3 H 0.376(3) 0.426(3) 0.3152(17) 0.051(12) Uiso 1 1 d . . . . .
C1 C 0.1756(2) 0.4020(2) 0.51348(13) 0.0377(6) Uani 1 1 d . . . . .
H1A H 0.208084 0.469397 0.519757 0.057 Uiso 1 1 calc R U . . .
H1B H 0.175676 0.362809 0.549304 0.057 Uiso 1 1 calc R U . . .
H1C H 0.104235 0.411937 0.500458 0.057 Uiso 1 1 calc R U . . .
C2 C 0.2352(2) 0.3431(2) 0.46866(12) 0.0308(6) Uani 1 1 d . . . . .
C3 C 0.3238(2) 0.2918(2) 0.48756(12) 0.0318(6) Uani 1 1 d . . . . .
H3A H 0.349402 0.312409 0.523896 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3801(2) 0.2139(2) 0.46001(12) 0.0301(6) Uani 1 1 d . . . . .
C5 C 0.4583(2) 0.1572(2) 0.49575(12) 0.0358(6) Uani 1 1 d . . . . .
H5A H 0.479070 0.093725 0.476063 0.054 Uiso 1 1 calc R U . . .
H5B H 0.427800 0.139637 0.532781 0.054 Uiso 1 1 calc R U . . .
H5C H 0.518966 0.201168 0.501704 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4028(2) 0.0907(2) 0.38485(11) 0.0288(5) Uani 1 1 d . . . . .
C7 C 0.4907(2) 0.0835(2) 0.35030(11) 0.0285(5) Uani 1 1 d . . . . .
C8 C 0.5234(2) -0.0141(2) 0.33223(12) 0.0333(6) Uani 1 1 d . . . . .
H8 H 0.583077 -0.020007 0.308933 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4702(2) -0.1018(2) 0.34776(12) 0.0352(6) Uani 1 1 d . . . . .
H9 H 0.493513 -0.167653 0.335331 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3828(2) -0.0942(2) 0.38143(12) 0.0343(6) Uani 1 1 d . . . . .
H10 H 0.346698 -0.155183 0.391905 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3470(2) 0.0013(2) 0.40026(12) 0.0310(6) Uani 1 1 d . . . . .
C12 C 0.2488(2) 0.0042(2) 0.43613(13) 0.0352(6) Uani 1 1 d . . . . .
H12 H 0.229637 0.078086 0.442484 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1590(2) -0.0489(3) 0.40528(14) 0.0418(7) Uani 1 1 d . . . . .
H13A H 0.145530 -0.013682 0.368976 0.063 Uiso 1 1 calc R U . . .
H13B H 0.097127 -0.045943 0.429233 0.063 Uiso 1 1 calc R U . . .
H13C H 0.176955 -0.121229 0.397871 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2647(3) -0.0468(2) 0.49465(13) 0.0407(7) Uani 1 1 d . . . . .
H14A H 0.280998 -0.120106 0.489396 0.061 Uiso 1 1 calc R U . . .
H14B H 0.201452 -0.040133 0.517242 0.061 Uiso 1 1 calc R U . . .
H14C H 0.321930 -0.012784 0.514689 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5552(2) 0.1770(2) 0.33310(12) 0.0308(6) Uani 1 1 d . . . . .
H15 H 0.520939 0.240581 0.348152 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5634(3) 0.1863(3) 0.26829(14) 0.0453(8) Uani 1 1 d . . . . .
H16A H 0.596926 0.124445 0.252885 0.068 Uiso 1 1 calc R U . . .
H16B H 0.604572 0.247354 0.258609 0.068 Uiso 1 1 calc R U . . .
H16C H 0.494137 0.193106 0.251754 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6638(2) 0.1700(3) 0.35890(15) 0.0429(7) Uani 1 1 d . . . . .
H17A H 0.658775 0.164355 0.400552 0.064 Uiso 1 1 calc R U . . .
H17B H 0.703022 0.232136 0.348949 0.064 Uiso 1 1 calc R U . . .
H17C H 0.699126 0.108983 0.343706 0.064 Uiso 1 1 calc R U . . .
C18 C 0.1031(2) 0.3845(2) 0.39947(12) 0.0312(6) Uani 1 1 d . . . . .
C19 C 0.0171(2) 0.3173(2) 0.39648(12) 0.0326(6) Uani 1 1 d . . . . .
C20 C -0.0785(2) 0.3591(2) 0.38173(13) 0.0386(7) Uani 1 1 d . . . . .
H20 H -0.137435 0.315397 0.380606 0.046 Uiso 1 1 calc R U . . .
C21 C -0.0896(2) 0.4627(3) 0.36867(14) 0.0418(7) Uani 1 1 d . . . . .
H21 H -0.155268 0.489393 0.358053 0.050 Uiso 1 1 calc R U . . .
C22 C -0.0052(2) 0.5267(2) 0.37114(14) 0.0409(7) Uani 1 1 d . . . . .
H22 H -0.013447 0.597719 0.361997 0.049 Uiso 1 1 calc R U . . .
C23 C 0.0929(2) 0.4903(2) 0.38676(13) 0.0355(6) Uani 1 1 d . . . . .
C24 C 0.1824(2) 0.5661(2) 0.38991(14) 0.0400(7) Uani 1 1 d . . . . .
H24 H 0.246489 0.526974 0.399906 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1994(3) 0.6200(3) 0.33273(15) 0.0476(8) Uani 1 1 d . . . . .
H25A H 0.214639 0.568315 0.303350 0.071 Uiso 1 1 calc R U . . .
H25B H 0.257568 0.668059 0.336061 0.071 Uiso 1 1 calc R U . . .
H25C H 0.136883 0.658180 0.322046 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1632(3) 0.6473(2) 0.43669(16) 0.0481(8) Uani 1 1 d . . . . .
H26A H 0.104778 0.691106 0.425626 0.072 Uiso 1 1 calc R U . . .
H26B H 0.225139 0.689987 0.441450 0.072 Uiso 1 1 calc R U . . .
H26C H 0.147534 0.612391 0.472798 0.072 Uiso 1 1 calc R U . . .
C27 C 0.0279(2) 0.2030(2) 0.41005(13) 0.0333(6) Uani 1 1 d . . . . .
H27 H 0.098675 0.180952 0.398057 0.040 Uiso 1 1 calc R U . . .
C28 C -0.0503(2) 0.1365(2) 0.37722(15) 0.0429(7) Uani 1 1 d . . . . .
H28A H -0.120240 0.151695 0.390807 0.064 Uiso 1 1 calc R U . . .
H28B H -0.034915 0.063254 0.383567 0.064 Uiso 1 1 calc R U . . .
H28C H -0.045818 0.151941 0.336319 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0179(3) 0.1816(3) 0.47423(14) 0.0443(7) Uani 1 1 d . . . . .
H29A H 0.072238 0.218856 0.494945 0.066 Uiso 1 1 calc R U . . .
H29B H 0.025100 0.107299 0.481242 0.066 Uiso 1 1 calc R U . . .
H29C H -0.049911 0.204857 0.487519 0.066 Uiso 1 1 calc R U . . .
C32 C 0.2253(3) 0.2784(2) 0.16204(13) 0.0380(7) Uani 1 1 d . . . . .
H32A H 0.298432 0.257220 0.157941 0.046 Uiso 1 1 calc R U . . .
H32B H 0.181964 0.215858 0.158024 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1982(3) 0.3538(3) 0.11448(13) 0.0510(9) Uani 1 1 d . . . . .
H33A H 0.223012 0.326605 0.077926 0.077 Uiso 1 1 calc R U . . .
H33B H 0.231045 0.420550 0.122135 0.077 Uiso 1 1 calc R U . . .
H33C H 0.123076 0.362686 0.112737 0.077 Uiso 1 1 calc R U . . .
C36 C 0.6081(2) 0.4807(3) 0.31893(14) 0.0429(7) Uani 1 1 d . . . . .
H36A H 0.639427 0.412511 0.313553 0.064 Uiso 1 1 calc R U . . .
H36B H 0.660506 0.529033 0.333149 0.064 Uiso 1 1 calc R U . . .
H36C H 0.580848 0.505689 0.282355 0.064 Uiso 1 1 calc R U . . .
C37 C 0.5547(2) 0.4095(2) 0.43803(13) 0.0394(7) Uani 1 1 d . . . . .
H37A H 0.501402 0.407162 0.467653 0.059 Uiso 1 1 calc R U . . .
H37B H 0.613662 0.450076 0.451776 0.059 Uiso 1 1 calc R U . . .
H37C H 0.577484 0.339149 0.429183 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4659(3) 0.6075(2) 0.39165(13) 0.0401(7) Uani 1 1 d . . . . .
H38A H 0.436934 0.642852 0.358228 0.060 Uiso 1 1 calc R U . . .
H38B H 0.528109 0.643979 0.404546 0.060 Uiso 1 1 calc R U . . .
H38C H 0.414780 0.606906 0.422454 0.060 Uiso 1 1 calc R U . . .
C30A C 0.2115(11) 0.2515(7) 0.2917(4) 0.029(2) Uani 0.289(11) 1 d D U P A 1
H30A H 0.139919 0.247922 0.307526 0.034 Uiso 0.289(11) 1 calc R U P A 1
C31A C 0.2393(13) 0.1416(10) 0.2713(6) 0.037(3) Uani 0.289(11) 1 d D U P A 1
H31A H 0.186931 0.117390 0.244143 0.055 Uiso 0.289(11) 1 calc R U P A 1
H31B H 0.241791 0.094908 0.304225 0.055 Uiso 0.289(11) 1 calc R U P A 1
H31C H 0.307005 0.142776 0.252623 0.055 Uiso 0.289(11) 1 calc R U P A 1
C30B C 0.2610(4) 0.2339(3) 0.28070(18) 0.0286(11) Uani 0.711(11) 1 d D U P A 2
H30B H 0.327983 0.215384 0.262137 0.034 Uiso 0.711(11) 1 calc R U P A 2
C31B C 0.2012(5) 0.1303(4) 0.2823(3) 0.0338(13) Uani 0.711(11) 1 d D U P A 2
H31D H 0.134822 0.140435 0.301500 0.051 Uiso 0.711(11) 1 calc R U P A 2
H31E H 0.241942 0.078776 0.303151 0.051 Uiso 0.711(11) 1 calc R U P A 2
H31F H 0.189065 0.106124 0.243147 0.051 Uiso 0.711(11) 1 calc R U P A 2
C34A C 0.0718(5) 0.3864(7) 0.2377(3) 0.0373(17) Uani 0.418(7) 1 d D U P A 1
H34A H 0.058099 0.407842 0.277593 0.045 Uiso 0.418(7) 1 calc R U P A 1
H34B H 0.066781 0.448630 0.213268 0.045 Uiso 0.418(7) 1 calc R U P A 1
C35A C -0.0097(6) 0.3098(7) 0.2194(4) 0.050(2) Uani 0.418(7) 1 d D U P A 1
H35A H -0.005520 0.299164 0.177969 0.075 Uiso 0.418(7) 1 calc R U P A 1
H35B H -0.078228 0.336450 0.229169 0.075 Uiso 0.418(7) 1 calc R U P A 1
H35C H 0.001835 0.243929 0.239007 0.075 Uiso 0.418(7) 1 calc R U P A 1
C34B C 0.0687(4) 0.3213(5) 0.2449(2) 0.0356(13) Uani 0.582(7) 1 d D U P A 2
H34C H 0.043147 0.257395 0.226464 0.043 Uiso 0.582(7) 1 calc R U P A 2
H34D H 0.055342 0.315795 0.286418 0.043 Uiso 0.582(7) 1 calc R U P A 2
C35B C 0.0109(5) 0.4128(5) 0.2211(3) 0.0558(18) Uani 0.582(7) 1 d D U P A 2
H35D H 0.043811 0.476707 0.234213 0.084 Uiso 0.582(7) 1 calc R U P A 2
H35E H -0.060841 0.410897 0.234443 0.084 Uiso 0.582(7) 1 calc R U P A 2
H35F H 0.011979 0.410184 0.179298 0.084 Uiso 0.582(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N3 1.869(2) . ?
Ga1 N2 1.977(2) . ?
Ga1 N1 1.990(2) . ?
Ga1 C30A 2.015(11) . ?
Ga1 C30B 2.022(4) . ?
P1 O1 1.484(2) . ?
P1 C30A 1.730(8) . ?
P1 C34B 1.811(5) . ?
P1 C32 1.823(3) . ?
P1 C30B 1.838(4) . ?
P1 C34A 1.880(8) . ?
Si1 N3 1.703(2) . ?
Si1 C36 1.874(3) . ?
Si1 C37 1.875(3) . ?
Si1 C38 1.881(3) . ?
N1 C2 1.334(4) . ?
N1 C18 1.447(4) . ?
N2 C4 1.332(4) . ?
N2 C6 1.450(3) . ?
N3 H3 0.77(4) . ?
C1 C2 1.511(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.396(4) . ?
C3 C4 1.402(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.503(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.401(4) . ?
C6 C11 1.412(4) . ?
C7 C8 1.399(4) . ?
C7 C15 1.525(4) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.526(4) . ?
C12 C13 1.530(4) . ?
C12 C14 1.534(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.526(4) . ?
C15 C17 1.531(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.408(4) . ?
C18 C19 1.414(4) . ?
C19 C20 1.393(4) . ?
C19 C27 1.521(4) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.520(4) . ?
C24 C25 1.526(5) . ?
C24 C26 1.538(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.533(4) . ?
C27 C28 1.534(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 C33 1.521(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C30A C31A 1.543(13) . ?
C30A H30A 1.0000 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C30B C31B 1.550(6) . ?
C30B H30B 1.0000 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C34A C35A 1.510(10) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C34B C35B 1.507(8) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B 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
N3 Ga1 N2 110.54(10) . . ?
N3 Ga1 N1 108.96(10) . . ?
N2 Ga1 N1 93.88(9) . . ?
N3 Ga1 C30A 119.7(3) . . ?
N2 Ga1 C30A 117.8(3) . . ?
N1 Ga1 C30A 101.7(4) . . ?
N3 Ga1 C30B 110.53(15) . . ?
N2 Ga1 C30B 109.34(14) . . ?
N1 Ga1 C30B 122.23(18) . . ?
O1 P1 C30A 116.2(4) . . ?
O1 P1 C34B 122.3(2) . . ?
O1 P1 C32 110.74(14) . . ?
C30A P1 C32 118.8(4) . . ?
C34B P1 C32 104.0(2) . . ?
O1 P1 C30B 111.53(16) . . ?
C34B P1 C30B 103.1(2) . . ?
C32 P1 C30B 103.37(19) . . ?
O1 P1 C34A 97.0(3) . . ?
C30A P1 C34A 102.2(6) . . ?
C32 P1 C34A 108.8(3) . . ?
N3 Si1 C36 110.61(14) . . ?
N3 Si1 C37 113.38(13) . . ?
C36 Si1 C37 107.22(15) . . ?
N3 Si1 C38 112.54(14) . . ?
C36 Si1 C38 106.06(15) . . ?
C37 Si1 C38 106.61(14) . . ?
C2 N1 C18 120.3(2) . . ?
C2 N1 Ga1 116.86(18) . . ?
C18 N1 Ga1 122.24(17) . . ?
C4 N2 C6 118.6(2) . . ?
C4 N2 Ga1 116.85(18) . . ?
C6 N2 Ga1 124.46(17) . . ?
Si1 N3 Ga1 144.64(16) . . ?
Si1 N3 H3 117(3) . . ?
Ga1 N3 H3 98(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.4(2) . . ?
N1 C2 C1 120.4(3) . . ?
C3 C2 C1 116.2(3) . . ?
C2 C3 C4 128.6(3) . . ?
C2 C3 H3A 115.7 . . ?
C4 C3 H3A 115.7 . . ?
N2 C4 C3 122.9(3) . . ?
N2 C4 C5 120.7(2) . . ?
C3 C4 C5 116.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.7(2) . . ?
C7 C6 N2 120.8(2) . . ?
C11 C6 N2 118.6(2) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 C15 118.1(2) . . ?
C6 C7 C15 123.1(2) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C12 118.3(2) . . ?
C6 C11 C12 123.3(2) . . ?
C11 C12 C13 111.2(2) . . ?
C11 C12 C14 111.8(2) . . ?
C13 C12 C14 109.1(2) . . ?
C11 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
C14 C12 H12 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C16 111.4(2) . . ?
C7 C15 C17 110.6(2) . . ?
C16 C15 C17 109.3(3) . . ?
C7 C15 H15 108.5 . . ?
C16 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.0(3) . . ?
C23 C18 N1 120.4(2) . . ?
C19 C18 N1 118.5(2) . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 C27 120.7(3) . . ?
C18 C19 C27 121.1(3) . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 117.8(3) . . ?
C22 C23 C24 119.0(3) . . ?
C18 C23 C24 123.2(3) . . ?
C23 C24 C25 111.4(3) . . ?
C23 C24 C26 110.6(2) . . ?
C25 C24 C26 109.6(3) . . ?
C23 C24 H24 108.4 . . ?
C25 C24 H24 108.4 . . ?
C26 C24 H24 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 111.9(2) . . ?
C19 C27 C28 112.4(3) . . ?
C29 C27 C28 109.4(2) . . ?
C19 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C32 P1 112.8(2) . . ?
C33 C32 H32A 109.0 . . ?
P1 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
P1 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31A C30A P1 109.0(9) . . ?
C31A C30A Ga1 111.4(10) . . ?
P1 C30A Ga1 115.5(5) . . ?
C31A C30A H30A 106.8 . . ?
P1 C30A H30A 106.8 . . ?
Ga1 C30A H30A 106.8 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C31B C30B P1 115.3(4) . . ?
C31B C30B Ga1 118.1(3) . . ?
P1 C30B Ga1 110.4(2) . . ?
C31B C30B H30B 103.6 . . ?
P1 C30B H30B 103.6 . . ?
Ga1 C30B H30B 103.6 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C35A C34A P1 112.8(6) . . ?
C35A C34A H34A 109.0 . . ?
P1 C34A H34A 109.0 . . ?
C35A C34A H34B 109.0 . . ?
P1 C34A H34B 109.0 . . ?
H34A C34A H34B 107.8 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C35B C34B P1 111.5(4) . . ?
C35B C34B H34C 109.3 . . ?
P1 C34B H34C 109.3 . . ?
C35B C34B H34D 109.3 . . ?
P1 C34B H34D 109.3 . . ?
H34C C34B H34D 108.0 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B 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
C36 Si1 N3 Ga1 130.2(2) . . . . ?
C37 Si1 N3 Ga1 9.7(3) . . . . ?
C38 Si1 N3 Ga1 -111.4(3) . . . . ?
N2 Ga1 N3 Si1 -29.3(3) . . . . ?
N1 Ga1 N3 Si1 72.5(3) . . . . ?
C30A Ga1 N3 Si1 -171.2(5) . . . . ?
C30B Ga1 N3 Si1 -150.5(3) . . . . ?
C18 N1 C2 C3 171.4(2) . . . . ?
Ga1 N1 C2 C3 -17.1(3) . . . . ?
C18 N1 C2 C1 -8.4(4) . . . . ?
Ga1 N1 C2 C1 163.1(2) . . . . ?
N1 C2 C3 C4 -15.9(5) . . . . ?
C1 C2 C3 C4 164.0(3) . . . . ?
C6 N2 C4 C3 -161.2(2) . . . . ?
Ga1 N2 C4 C3 22.1(3) . . . . ?
C6 N2 C4 C5 19.1(4) . . . . ?
Ga1 N2 C4 C5 -157.7(2) . . . . ?
C2 C3 C4 N2 13.0(5) . . . . ?
C2 C3 C4 C5 -167.2(3) . . . . ?
C4 N2 C6 C7 -107.2(3) . . . . ?
Ga1 N2 C6 C7 69.3(3) . . . . ?
C4 N2 C6 C11 73.4(3) . . . . ?
Ga1 N2 C6 C11 -110.1(2) . . . . ?
C11 C6 C7 C8 -1.2(4) . . . . ?
N2 C6 C7 C8 179.4(2) . . . . ?
C11 C6 C7 C15 -178.9(3) . . . . ?
N2 C6 C7 C15 1.7(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C15 C7 C8 C9 178.1(3) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C10 C11 C6 -0.9(4) . . . . ?
C9 C10 C11 C12 178.6(3) . . . . ?
C7 C6 C11 C10 1.5(4) . . . . ?
N2 C6 C11 C10 -179.1(3) . . . . ?
C7 C6 C11 C12 -178.0(3) . . . . ?
N2 C6 C11 C12 1.4(4) . . . . ?
C10 C11 C12 C13 -55.3(4) . . . . ?
C6 C11 C12 C13 124.2(3) . . . . ?
C10 C11 C12 C14 67.0(3) . . . . ?
C6 C11 C12 C14 -113.5(3) . . . . ?
C8 C7 C15 C16 59.0(3) . . . . ?
C6 C7 C15 C16 -123.3(3) . . . . ?
C8 C7 C15 C17 -62.8(3) . . . . ?
C6 C7 C15 C17 114.9(3) . . . . ?
C2 N1 C18 C23 87.0(3) . . . . ?
Ga1 N1 C18 C23 -84.0(3) . . . . ?
C2 N1 C18 C19 -94.5(3) . . . . ?
Ga1 N1 C18 C19 94.4(3) . . . . ?
C23 C18 C19 C20 -1.3(4) . . . . ?
N1 C18 C19 C20 -179.8(2) . . . . ?
C23 C18 C19 C27 179.9(3) . . . . ?
N1 C18 C19 C27 1.4(4) . . . . ?
C18 C19 C20 C21 1.8(4) . . . . ?
C27 C19 C20 C21 -179.3(3) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C22 C23 C18 0.7(5) . . . . ?
C21 C22 C23 C24 -178.6(3) . . . . ?
C19 C18 C23 C22 0.1(4) . . . . ?
N1 C18 C23 C22 178.5(2) . . . . ?
C19 C18 C23 C24 179.3(3) . . . . ?
N1 C18 C23 C24 -2.3(4) . . . . ?
C22 C23 C24 C25 -58.4(4) . . . . ?
C18 C23 C24 C25 122.3(3) . . . . ?
C22 C23 C24 C26 63.8(4) . . . . ?
C18 C23 C24 C26 -115.5(3) . . . . ?
C20 C19 C27 C29 -93.3(3) . . . . ?
C18 C19 C27 C29 85.6(3) . . . . ?
C20 C19 C27 C28 30.3(4) . . . . ?
C18 C19 C27 C28 -150.9(3) . . . . ?
O1 P1 C32 C33 -53.0(3) . . . . ?
C30A P1 C32 C33 168.7(6) . . . . ?
C34B P1 C32 C33 80.1(3) . . . . ?
C30B P1 C32 C33 -172.6(3) . . . . ?
C34A P1 C32 C33 52.4(4) . . . . ?
O1 P1 C30A C31A -132.6(10) . . . . ?
C32 P1 C30A C31A 3.6(13) . . . . ?
C34A P1 C30A C31A 123.2(11) . . . . ?
O1 P1 C30A Ga1 -6.3(9) . . . . ?
C32 P1 C30A Ga1 129.8(5) . . . . ?
C34A P1 C30A Ga1 -110.5(7) . . . . ?
O1 P1 C30B C31B 174.0(4) . . . . ?
C34B P1 C30B C31B 41.1(5) . . . . ?
C32 P1 C30B C31B -67.0(5) . . . . ?
O1 P1 C30B Ga1 37.0(3) . . . . ?
C34B P1 C30B Ga1 -96.0(3) . . . . ?
C32 P1 C30B Ga1 156.0(2) . . . . ?
O1 P1 C34A C35A 166.2(6) . . . . ?
C30A P1 C34A C35A -75.0(7) . . . . ?
C32 P1 C34A C35A 51.5(6) . . . . ?
O1 P1 C34B C35B 39.5(5) . . . . ?
C32 P1 C34B C35B -86.6(4) . . . . ?
C30B P1 C34B C35B 165.8(4) . . . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.083



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

data_ak17_a
_database_code_depnum_ccdc_archive 'CCDC 2160597'
loop_
_audit_author_name
_audit_author_address
'Denis Spasyuk'
;Canadian Light Source Inc 
Canada
;
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' 	2(C38 H60 Ga N3 O Si), C7 H7'
_chemical_formula_sum            'C83 H127 Ga2 N6 O2 Si2'
_chemical_formula_weight         1436.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0013 '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 0.3084 1.4215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0703 0.0593 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.940(2)
_cell_length_b                   17.146(3)
_cell_length_c                   20.083(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.15(3)
_cell_angle_gamma                90
_cell_volume                     4079.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    12712
_cell_measurement_theta_min      1.438
_cell_measurement_theta_max      30.630

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             1546
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.577
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0160
_exptl_absorpt_correction_T_max  0.0403
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.65254
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix MX300HE CCD area detector'
_diffrn_measurement_method       'κ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62238
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_theta_min         1.438
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_full        24.499
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8774
_reflns_number_gt                7952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXL2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hubschle, 2011)'
_computing_publication_material  'Linxtl  6.0.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+2.2466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8774
_refine_ls_number_parameters     485
_refine_ls_number_restraints     541
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.51829(2) 0.26236(2) 0.71459(2) 0.01583(6) Uani 1 1 d . . . . .
O1 O 0.50162(10) 0.17715(7) 0.76692(6) 0.0230(2) Uani 1 1 d . . . . .
N2 N 0.67046(11) 0.30515(8) 0.73054(6) 0.0163(2) Uani 1 1 d . . . . .
N1 N 0.44096(11) 0.35493(8) 0.74056(6) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.47348(13) 0.22778(8) 0.62874(7) 0.0222(3) Uani 1 1 d D . . . .
C1 C 0.51524(14) 0.16937(10) 0.83456(8) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.76011(13) 0.26535(9) 0.70197(8) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.69400(13) 0.36896(9) 0.76742(8) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.49428(13) 0.41159(9) 0.77731(7) 0.0188(3) Uani 1 1 d . . . . .
C5 C 0.77486(14) 0.28096(9) 0.63475(8) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.80895(14) 0.18771(10) 0.81097(8) 0.0220(3) Uani 1 1 d . . . . .
H6 H 0.746064 0.220469 0.824224 0.026 Uiso 1 1 calc R U . . .
C7 C 0.61165(14) 0.41523(9) 0.79268(8) 0.0196(3) Uani 1 1 d . . . . .
H7 H 0.639367 0.453998 0.824306 0.024 Uiso 1 1 calc R U . . .
C8 C 0.54877(14) 0.22539(10) 0.87835(8) 0.0219(3) Uani 1 1 d . . . . .
H8 H 0.567371 0.275027 0.861799 0.026 Uiso 1 1 calc R U . . .
C9 C 0.32296(13) 0.36441(9) 0.71532(8) 0.0194(3) Uani 1 1 d . . . . .
C10 C 0.82749(13) 0.21042(9) 0.73999(8) 0.0198(3) Uani 1 1 d . . . . .
C11 C 0.70044(14) 0.33885(10) 0.59249(8) 0.0219(3) Uani 1 1 d . . . . .
H11 H 0.630669 0.346682 0.614542 0.026 Uiso 1 1 calc R U . . .
C12 C 0.91364(15) 0.17411(10) 0.71056(9) 0.0252(3) Uani 1 1 d . . . . .
H12 H 0.960654 0.137197 0.735839 0.030 Uiso 1 1 calc R U . . .
C13 C 0.23878(14) 0.33757(10) 0.75240(8) 0.0229(3) Uani 1 1 d . . . . .
C14 C 0.48760(15) 0.08765(10) 0.85470(8) 0.0240(3) Uani 1 1 d . . . . .
H14A H 0.526252 0.050037 0.827909 0.029 Uiso 1 1 calc R U . . .
H14B H 0.405288 0.079029 0.844367 0.029 Uiso 1 1 calc R U . . .
C15 C 0.42636(14) 0.47578(10) 0.80441(9) 0.0237(3) Uani 1 1 d . . . . .
H15A H 0.373671 0.497679 0.767865 0.036 Uiso 1 1 calc R U . . .
H15B H 0.477353 0.516828 0.823929 0.036 Uiso 1 1 calc R U . . .
H15C H 0.383937 0.454534 0.839026 0.036 Uiso 1 1 calc R U . . .
C16 C 0.81444(14) 0.39594(10) 0.78398(9) 0.0238(3) Uani 1 1 d . . . . .
H16A H 0.850579 0.366922 0.822888 0.036 Uiso 1 1 calc R U . . .
H16B H 0.815483 0.451793 0.794388 0.036 Uiso 1 1 calc R U . . .
H16C H 0.855532 0.386633 0.745421 0.036 Uiso 1 1 calc R U . . .
C17 C 0.38526(15) 0.42954(11) 0.61118(8) 0.0247(3) Uani 1 1 d . . . . .
H17 H 0.459836 0.408225 0.631281 0.030 Uiso 1 1 calc R U . . .
C18 C 0.29572(14) 0.39896(10) 0.65204(8) 0.0221(3) Uani 1 1 d . . . . .
C19 C 0.09817(15) 0.38104(12) 0.66286(10) 0.0310(4) Uani 1 1 d . . . . .
H19 H 0.021169 0.386945 0.644969 0.037 Uiso 1 1 calc R U . . .
C20 C 0.55847(16) 0.21325(11) 0.95338(9) 0.0281(4) Uani 1 1 d . . . . .
H20A H 0.529104 0.259789 0.974679 0.034 Uiso 1 1 calc R U . . .
H20B H 0.638915 0.206881 0.971517 0.034 Uiso 1 1 calc R U . . .
C21 C 0.12635(15) 0.34629(11) 0.72474(9) 0.0283(4) Uani 1 1 d . . . . .
H21 H 0.068079 0.327973 0.748913 0.034 Uiso 1 1 calc R U . . .
C22 C 0.18241(15) 0.40717(11) 0.62713(9) 0.0279(4) Uani 1 1 d . . . . .
H22 H 0.162529 0.431220 0.584690 0.033 Uiso 1 1 calc R U . . .
C23 C 0.66391(16) 0.30869(12) 0.52149(9) 0.0291(4) Uani 1 1 d . . . . .
H23A H 0.729589 0.306367 0.496753 0.044 Uiso 1 1 calc R U . . .
H23B H 0.607269 0.343947 0.498369 0.044 Uiso 1 1 calc R U . . .
H23C H 0.631459 0.256408 0.523837 0.044 Uiso 1 1 calc R U . . .
C24 C 0.75853(17) 0.41818(10) 0.58985(9) 0.0303(4) Uani 1 1 d . . . . .
H24A H 0.780780 0.437134 0.635622 0.045 Uiso 1 1 calc R U . . .
H24B H 0.706271 0.455431 0.565501 0.045 Uiso 1 1 calc R U . . .
H24C H 0.825718 0.412762 0.566738 0.045 Uiso 1 1 calc R U . . .
C25 C 0.93211(15) 0.19063(11) 0.64552(9) 0.0283(4) Uani 1 1 d . . . . .
H25 H 0.992268 0.166153 0.626697 0.034 Uiso 1 1 calc R U . . .
C26 C 0.91357(16) 0.20237(12) 0.86177(9) 0.0300(4) Uani 1 1 d . . . . .
H26A H 0.976015 0.169846 0.850480 0.045 Uiso 1 1 calc R U . . .
H26B H 0.896627 0.189177 0.906929 0.045 Uiso 1 1 calc R U . . .
H26C H 0.934984 0.257470 0.860388 0.045 Uiso 1 1 calc R U . . .
C27 C 0.26479(15) 0.29944(11) 0.82088(9) 0.0267(4) Uani 1 1 d . . . . .
H27 H 0.348053 0.302945 0.834643 0.032 Uiso 1 1 calc R U . . .
C28 C 0.52325(16) 0.07219(11) 0.92926(9) 0.0273(4) Uani 1 1 d . . . . .
H28A H 0.484893 0.024783 0.943144 0.033 Uiso 1 1 calc R U . . .
H28B H 0.605729 0.063165 0.937258 0.033 Uiso 1 1 calc R U . . .
C29 C 0.49254(16) 0.14146(11) 0.97057(9) 0.0296(4) Uani 1 1 d . . . . .
H29A H 0.510296 0.129459 1.018947 0.036 Uiso 1 1 calc R U . . .
H29B H 0.410557 0.151907 0.961100 0.036 Uiso 1 1 calc R U . . .
C30 C 0.86212(16) 0.24328(10) 0.60779(9) 0.0262(4) Uani 1 1 d . . . . .
H30 H 0.874047 0.253754 0.562760 0.031 Uiso 1 1 calc R U . . .
C31 C 0.20524(17) 0.34176(13) 0.87426(10) 0.0352(4) Uani 1 1 d . . . . .
H31A H 0.225235 0.397215 0.874889 0.053 Uiso 1 1 calc R U . . .
H31B H 0.229266 0.318882 0.918449 0.053 Uiso 1 1 calc R U . . .
H31C H 0.123323 0.336126 0.863414 0.053 Uiso 1 1 calc R U . . .
C33 C 0.77319(16) 0.10249(11) 0.81331(10) 0.0305(4) Uani 1 1 d . . . . .
H33A H 0.704981 0.094139 0.781592 0.046 Uiso 1 1 calc R U . . .
H33B H 0.757586 0.089487 0.858773 0.046 Uiso 1 1 calc R U . . .
H33C H 0.834011 0.069083 0.801075 0.046 Uiso 1 1 calc R U . . .
C34 C 0.36532(17) 0.40364(12) 0.53771(9) 0.0321(4) Uani 1 1 d . . . . .
H34A H 0.356704 0.346826 0.535578 0.048 Uiso 1 1 calc R U . . .
H34B H 0.429871 0.419128 0.514985 0.048 Uiso 1 1 calc R U . . .
H34C H 0.296621 0.428399 0.515532 0.048 Uiso 1 1 calc R U . . .
C35 C 0.23245(17) 0.21329(12) 0.81714(10) 0.0334(4) Uani 1 1 d . . . . .
H35A H 0.151463 0.208309 0.802153 0.050 Uiso 1 1 calc R U . . .
H35B H 0.249895 0.189549 0.861608 0.050 Uiso 1 1 calc R U . . .
H35C H 0.275220 0.186688 0.785247 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3920(2) 0.51865(12) 0.61473(11) 0.0414(5) Uani 1 1 d . . . . .
H36A H 0.319057 0.540989 0.596484 0.062 Uiso 1 1 calc R U . . .
H36B H 0.450601 0.537060 0.588414 0.062 Uiso 1 1 calc R U . . .
H36C H 0.410716 0.534932 0.661573 0.062 Uiso 1 1 calc R U . . .
C39A C 0.4207(16) 0.1372(15) 0.5050(7) 0.033(3) Uani 0.211(5) 1 d D U P A 1
H39A H 0.362601 0.176532 0.491815 0.049 Uiso 0.211(5) 1 calc R U P A 1
H39B H 0.392819 0.085711 0.489609 0.049 Uiso 0.211(5) 1 calc R U P A 1
H39C H 0.488968 0.149748 0.484736 0.049 Uiso 0.211(5) 1 calc R U P A 1
C40A C 0.3387(13) 0.0835(9) 0.6357(6) 0.062(3) Uani 0.211(5) 1 d D U P A 1
H40A H 0.331301 0.105197 0.680077 0.092 Uiso 0.211(5) 1 calc R U P A 1
H40B H 0.357385 0.027963 0.639994 0.092 Uiso 0.211(5) 1 calc R U P A 1
H40C H 0.267242 0.089915 0.606404 0.092 Uiso 0.211(5) 1 calc R U P A 1
C41A C 0.5882(12) 0.0821(7) 0.6161(6) 0.059(3) Uani 0.211(5) 1 d D U P A 1
H41A H 0.647037 0.108315 0.594447 0.089 Uiso 0.211(5) 1 calc R U P A 1
H41B H 0.577916 0.028854 0.598545 0.089 Uiso 0.211(5) 1 calc R U P A 1
H41C H 0.610799 0.080145 0.664666 0.089 Uiso 0.211(5) 1 calc R U P A 1
Si1A Si 0.4543(7) 0.1364(3) 0.5983(3) 0.0397(12) Uani 0.211(5) 1 d D U P A 1
C39B C 0.3894(5) 0.1465(4) 0.5068(2) 0.0409(12) Uani 0.789(5) 1 d D U P A 2
H39D H 0.329053 0.183733 0.492260 0.061 Uiso 0.789(5) 1 calc R U P A 2
H39E H 0.368207 0.094718 0.488767 0.061 Uiso 0.789(5) 1 calc R U P A 2
H39F H 0.459369 0.163316 0.490230 0.061 Uiso 0.789(5) 1 calc R U P A 2
C40B C 0.2700(3) 0.1306(3) 0.62959(18) 0.0642(12) Uani 0.789(5) 1 d D U P A 2
H40D H 0.278821 0.127195 0.678676 0.096 Uiso 0.789(5) 1 calc R U P A 2
H40E H 0.234165 0.082840 0.610394 0.096 Uiso 0.789(5) 1 calc R U P A 2
H40F H 0.222719 0.175622 0.614982 0.096 Uiso 0.789(5) 1 calc R U P A 2
C41B C 0.4994(4) 0.05700(19) 0.62986(18) 0.0642(11) Uani 0.789(5) 1 d D U P A 2
H41D H 0.566427 0.055287 0.606273 0.096 Uiso 0.789(5) 1 calc R U P A 2
H41E H 0.455507 0.009053 0.620655 0.096 Uiso 0.789(5) 1 calc R U P A 2
H41F H 0.522712 0.061561 0.678245 0.096 Uiso 0.789(5) 1 calc R U P A 2
Si1B Si 0.41168(13) 0.14210(8) 0.60046(7) 0.0260(3) Uani 0.789(5) 1 d D U P A 2
C1S C 0.7210(4) 0.5387(3) 0.9628(2) 0.0430(10) Uani 0.5 1 d . . P . .
H1S1 H 0.714575 0.588115 0.938118 0.064 Uiso 0.5 1 calc R U P . .
H1S2 H 0.746767 0.497766 0.934233 0.064 Uiso 0.5 1 calc R U P . .
H1S3 H 0.775446 0.544490 1.003231 0.064 Uiso 0.5 1 calc R U P . .
C2S C 0.60759(19) 0.51673(14) 0.98252(10) 0.0392(5) Uani 1 1 d . . . . .
C3S C 0.5624(2) 0.44190(14) 0.97455(11) 0.0410(5) Uani 1 1 d . . . . .
H3S H 0.604891 0.401542 0.957133 0.049 Uiso 1 1 calc R U . . .
C4S C 0.4564(2) 0.42598(13) 0.99175(11) 0.0412(5) Uani 1 1 d . . . . .
H4S H 0.426818 0.374676 0.985816 0.049 Uiso 1 1 calc R U . . .
H1N H 0.477(3) 0.2620(14) 0.5991(12) 0.068(10) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O1 1.8250(12) . ?
Ga1 N3 1.8386(14) . ?
Ga1 N1 1.9400(13) . ?
Ga1 N2 1.9486(13) . ?
O1 C1 1.3545(19) . ?
N2 C3 1.331(2) . ?
N2 C2 1.447(2) . ?
N1 C4 1.333(2) . ?
N1 C9 1.446(2) . ?
N3 Si1A 1.686(6) . ?
N3 Si1B 1.709(2) . ?
N3 H1N 0.841(10) . ?
C1 C8 1.330(2) . ?
C1 C14 1.506(2) . ?
C2 C10 1.402(2) . ?
C2 C5 1.409(2) . ?
C3 C7 1.406(2) . ?
C3 C16 1.508(2) . ?
C4 C7 1.398(2) . ?
C4 C15 1.508(2) . ?
C5 C30 1.392(2) . ?
C5 C11 1.519(2) . ?
C6 C10 1.520(2) . ?
C6 C33 1.525(2) . ?
C6 C26 1.532(2) . ?
C6 H6 1.0000 . ?
C7 H7 0.9500 . ?
C8 C20 1.511(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.401(2) . ?
C9 C18 1.403(2) . ?
C10 C12 1.395(2) . ?
C11 C23 1.528(2) . ?
C11 C24 1.531(2) . ?
C11 H11 1.0000 . ?
C12 C25 1.381(2) . ?
C12 H12 0.9500 . ?
C13 C21 1.396(2) . ?
C13 C27 1.519(2) . ?
C14 C28 1.528(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.520(2) . ?
C17 C34 1.531(2) . ?
C17 C36 1.531(3) . ?
C17 H17 1.0000 . ?
C18 C22 1.390(2) . ?
C19 C22 1.381(3) . ?
C19 C21 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C29 1.524(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.389(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C35 1.526(3) . ?
C27 C31 1.540(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.520(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39A Si1A 1.866(12) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A Si1A 1.884(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A Si1A 1.848(11) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B Si1B 1.868(4) . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B Si1B 1.868(3) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B Si1B 1.849(4) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C1S C2S 1.505(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C4S 1.384(3) 3_667 ?
C2S C3S 1.393(3) . ?
C3S C4S 1.380(3) . ?
C3S H3S 0.9500 . ?
C4S H4S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ga1 N3 104.00(6) . . ?
O1 Ga1 N1 114.23(6) . . ?
N3 Ga1 N1 115.04(6) . . ?
O1 Ga1 N2 111.90(6) . . ?
N3 Ga1 N2 115.60(6) . . ?
N1 Ga1 N2 96.49(6) . . ?
C1 O1 Ga1 130.42(11) . . ?
C3 N2 C2 119.52(13) . . ?
C3 N2 Ga1 121.93(11) . . ?
C2 N2 Ga1 118.55(10) . . ?
C4 N1 C9 119.31(13) . . ?
C4 N1 Ga1 122.32(11) . . ?
C9 N1 Ga1 118.25(10) . . ?
Si1A N3 Ga1 130.5(2) . . ?
Si1B N3 Ga1 130.70(9) . . ?
Si1A N3 H1N 114(2) . . ?
Si1B N3 H1N 115(2) . . ?
Ga1 N3 H1N 114(2) . . ?
C8 C1 O1 125.50(15) . . ?
C8 C1 C14 123.53(15) . . ?
O1 C1 C14 110.97(14) . . ?
C10 C2 C5 121.20(15) . . ?
C10 C2 N2 120.24(14) . . ?
C5 C2 N2 118.52(14) . . ?
N2 C3 C7 123.75(14) . . ?
N2 C3 C16 120.29(14) . . ?
C7 C3 C16 115.96(14) . . ?
N1 C4 C7 123.45(15) . . ?
N1 C4 C15 119.37(14) . . ?
C7 C4 C15 117.18(14) . . ?
C30 C5 C2 118.27(15) . . ?
C30 C5 C11 120.02(15) . . ?
C2 C5 C11 121.69(14) . . ?
C10 C6 C33 110.39(14) . . ?
C10 C6 C26 112.37(14) . . ?
C33 C6 C26 110.18(15) . . ?
C10 C6 H6 107.9 . . ?
C33 C6 H6 107.9 . . ?
C26 C6 H6 107.9 . . ?
C4 C7 C3 128.44(15) . . ?
C4 C7 H7 115.8 . . ?
C3 C7 H7 115.8 . . ?
C1 C8 C20 122.63(15) . . ?
C1 C8 H8 118.7 . . ?
C20 C8 H8 118.7 . . ?
C13 C9 C18 121.29(15) . . ?
C13 C9 N1 120.58(14) . . ?
C18 C9 N1 118.10(14) . . ?
C12 C10 C2 118.21(15) . . ?
C12 C10 C6 118.94(15) . . ?
C2 C10 C6 122.84(14) . . ?
C5 C11 C23 112.29(14) . . ?
C5 C11 C24 111.34(14) . . ?
C23 C11 C24 110.26(14) . . ?
C5 C11 H11 107.6 . . ?
C23 C11 H11 107.6 . . ?
C24 C11 H11 107.6 . . ?
C25 C12 C10 121.48(16) . . ?
C25 C12 H12 119.3 . . ?
C10 C12 H12 119.3 . . ?
C21 C13 C9 118.12(15) . . ?
C21 C13 C27 118.98(15) . . ?
C9 C13 C27 122.90(15) . . ?
C1 C14 C28 112.39(14) . . ?
C1 C14 H14A 109.1 . . ?
C28 C14 H14A 109.1 . . ?
C1 C14 H14B 109.1 . . ?
C28 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C34 112.64(15) . . ?
C18 C17 C36 110.84(15) . . ?
C34 C17 C36 109.59(15) . . ?
C18 C17 H17 107.9 . . ?
C34 C17 H17 107.9 . . ?
C36 C17 H17 107.9 . . ?
C22 C18 C9 118.31(15) . . ?
C22 C18 C17 119.29(15) . . ?
C9 C18 C17 122.37(15) . . ?
C22 C19 C21 119.73(17) . . ?
C22 C19 H19 120.1 . . ?
C21 C19 H19 120.1 . . ?
C8 C20 C29 111.07(15) . . ?
C8 C20 H20A 109.4 . . ?
C29 C20 H20A 109.4 . . ?
C8 C20 H20B 109.4 . . ?
C29 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C19 C21 C13 121.25(16) . . ?
C19 C21 H21 119.4 . . ?
C13 C21 H21 119.4 . . ?
C19 C22 C18 121.29(16) . . ?
C19 C22 H22 119.4 . . ?
C18 C22 H22 119.4 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C25 C30 119.55(16) . . ?
C12 C25 H25 120.2 . . ?
C30 C25 H25 120.2 . . ?
C6 C26 H26A 109.5 . . ?
C6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C27 C35 110.48(15) . . ?
C13 C27 C31 111.55(15) . . ?
C35 C27 C31 110.76(15) . . ?
C13 C27 H27 108.0 . . ?
C35 C27 H27 108.0 . . ?
C31 C27 H27 108.0 . . ?
C29 C28 C14 110.04(15) . . ?
C29 C28 H28A 109.7 . . ?
C14 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C14 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C20 109.94(15) . . ?
C28 C29 H29A 109.7 . . ?
C20 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C20 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C25 C30 C5 121.22(16) . . ?
C25 C30 H30 119.4 . . ?
C5 C30 H30 119.4 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C6 C33 H33A 109.5 . . ?
C6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C34 H34A 109.5 . . ?
C17 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C17 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C36 H36A 109.5 . . ?
C17 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C17 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1A C39A H39A 109.5 . . ?
Si1A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
Si1A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
Si1A C40A H40A 109.5 . . ?
Si1A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
Si1A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
Si1A C41A H41A 109.5 . . ?
Si1A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
Si1A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
N3 Si1A C41A 108.9(5) . . ?
N3 Si1A C39A 111.1(9) . . ?
C41A Si1A C39A 105.7(7) . . ?
N3 Si1A C40A 112.1(5) . . ?
C41A Si1A C40A 109.8(8) . . ?
C39A Si1A C40A 109.1(8) . . ?
Si1B C39B H39D 109.5 . . ?
Si1B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
Si1B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
Si1B C40B H40D 109.5 . . ?
Si1B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
Si1B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
Si1B C41B H41D 109.5 . . ?
Si1B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
Si1B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
N3 Si1B C41B 111.60(15) . . ?
N3 Si1B C40B 110.93(15) . . ?
C41B Si1B C40B 108.4(2) . . ?
N3 Si1B C39B 107.5(3) . . ?
C41B Si1B C39B 110.9(2) . . ?
C40B Si1B C39B 107.4(2) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C4S C2S C3S 118.2(2) 3_667 . ?
C4S C2S C1S 118.5(3) 3_667 . ?
C3S C2S C1S 123.2(3) . . ?
C4S C3S C2S 120.5(2) . . ?
C4S C3S H3S 119.8 . . ?
C2S C3S H3S 119.8 . . ?
C3S C4S C2S 121.3(2) . 3_667 ?
C3S C4S H4S 119.4 . . ?
C2S C4S H4S 119.4 3_667 . ?

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
N3 Ga1 O1 C1 -175.43(14) . . . . ?
N1 Ga1 O1 C1 -49.23(15) . . . . ?
N2 Ga1 O1 C1 59.10(15) . . . . ?
O1 Ga1 N3 Si1A -15.2(4) . . . . ?
N1 Ga1 N3 Si1A -140.9(4) . . . . ?
N2 Ga1 N3 Si1A 107.9(4) . . . . ?
O1 Ga1 N3 Si1B 8.26(15) . . . . ?
N1 Ga1 N3 Si1B -117.42(13) . . . . ?
N2 Ga1 N3 Si1B 131.35(13) . . . . ?
Ga1 O1 C1 C8 -2.3(3) . . . . ?
Ga1 O1 C1 C14 177.92(11) . . . . ?
C3 N2 C2 C10 84.95(19) . . . . ?
Ga1 N2 C2 C10 -94.24(16) . . . . ?
C3 N2 C2 C5 -97.43(18) . . . . ?
Ga1 N2 C2 C5 83.38(16) . . . . ?
C2 N2 C3 C7 174.61(14) . . . . ?
Ga1 N2 C3 C7 -6.2(2) . . . . ?
C2 N2 C3 C16 -4.9(2) . . . . ?
Ga1 N2 C3 C16 174.26(11) . . . . ?
C9 N1 C4 C7 -166.88(14) . . . . ?
Ga1 N1 C4 C7 9.1(2) . . . . ?
C9 N1 C4 C15 13.2(2) . . . . ?
Ga1 N1 C4 C15 -170.83(11) . . . . ?
C10 C2 C5 C30 -3.2(2) . . . . ?
N2 C2 C5 C30 179.19(15) . . . . ?
C10 C2 C5 C11 178.43(15) . . . . ?
N2 C2 C5 C11 0.8(2) . . . . ?
N1 C4 C7 C3 8.5(3) . . . . ?
C15 C4 C7 C3 -171.57(15) . . . . ?
N2 C3 C7 C4 -10.1(3) . . . . ?
C16 C3 C7 C4 169.44(16) . . . . ?
O1 C1 C8 C20 177.94(16) . . . . ?
C14 C1 C8 C20 -2.3(3) . . . . ?
C4 N1 C9 C13 -91.59(19) . . . . ?
Ga1 N1 C9 C13 92.28(16) . . . . ?
C4 N1 C9 C18 90.31(18) . . . . ?
Ga1 N1 C9 C18 -85.82(16) . . . . ?
C5 C2 C10 C12 3.1(2) . . . . ?
N2 C2 C10 C12 -179.36(14) . . . . ?
C5 C2 C10 C6 -175.56(15) . . . . ?
N2 C2 C10 C6 2.0(2) . . . . ?
C33 C6 C10 C12 -64.0(2) . . . . ?
C26 C6 C10 C12 59.4(2) . . . . ?
C33 C6 C10 C2 114.60(18) . . . . ?
C26 C6 C10 C2 -121.96(18) . . . . ?
C30 C5 C11 C23 44.7(2) . . . . ?
C2 C5 C11 C23 -136.95(16) . . . . ?
C30 C5 C11 C24 -79.5(2) . . . . ?
C2 C5 C11 C24 98.86(18) . . . . ?
C2 C10 C12 C25 -0.7(3) . . . . ?
C6 C10 C12 C25 177.95(17) . . . . ?
C18 C9 C13 C21 -0.2(3) . . . . ?
N1 C9 C13 C21 -178.22(16) . . . . ?
C18 C9 C13 C27 179.64(16) . . . . ?
N1 C9 C13 C27 1.6(2) . . . . ?
C8 C1 C14 C28 -10.8(2) . . . . ?
O1 C1 C14 C28 169.02(14) . . . . ?
C13 C9 C18 C22 1.0(3) . . . . ?
N1 C9 C18 C22 179.08(15) . . . . ?
C13 C9 C18 C17 179.16(16) . . . . ?
N1 C9 C18 C17 -2.8(2) . . . . ?
C34 C17 C18 C22 -48.5(2) . . . . ?
C36 C17 C18 C22 74.7(2) . . . . ?
C34 C17 C18 C9 133.35(17) . . . . ?
C36 C17 C18 C9 -103.5(2) . . . . ?
C1 C8 C20 C29 -17.6(2) . . . . ?
C22 C19 C21 C13 0.6(3) . . . . ?
C9 C13 C21 C19 -0.6(3) . . . . ?
C27 C13 C21 C19 179.54(18) . . . . ?
C21 C19 C22 C18 0.3(3) . . . . ?
C9 C18 C22 C19 -1.0(3) . . . . ?
C17 C18 C22 C19 -179.27(17) . . . . ?
C10 C12 C25 C30 -1.4(3) . . . . ?
C21 C13 C27 C35 67.7(2) . . . . ?
C9 C13 C27 C35 -112.07(19) . . . . ?
C21 C13 C27 C31 -55.9(2) . . . . ?
C9 C13 C27 C31 124.26(18) . . . . ?
C1 C14 C28 C29 43.0(2) . . . . ?
C14 C28 C29 C20 -63.77(19) . . . . ?
C8 C20 C29 C28 49.8(2) . . . . ?
C12 C25 C30 C5 1.3(3) . . . . ?
C2 C5 C30 C25 1.0(3) . . . . ?
C11 C5 C30 C25 179.39(17) . . . . ?
Ga1 N3 Si1A C41A -58.8(6) . . . . ?
Ga1 N3 Si1A C39A -174.8(6) . . . . ?
Ga1 N3 Si1A C40A 62.9(7) . . . . ?
Ga1 N3 Si1B C41B -58.1(2) . . . . ?
Ga1 N3 Si1B C40B 62.8(2) . . . . ?
Ga1 N3 Si1B C39B 179.99(19) . . . . ?
C4S C2S C3S C4S 0.2(3) 3_667 . . . ?
C1S C2S C3S C4S -178.0(3) . . . . ?
C2S C3S C4S C2S -0.2(4) . . . 3_667 ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_ak18_a
_database_code_depnum_ccdc_archive 'CCDC 2160599'
loop_
_audit_author_name
_audit_author_address
'Denis Spasyuk'
;Canadian Light Source Inc 
Canada
;
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H58 Ga N3 O2 Si'
_chemical_formula_sum            'C36 H58 Ga N3 O2 Si'
_chemical_formula_weight         662.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0013 '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 0.3084 1.4215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0703 0.0593 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4680(19)
_cell_length_b                   10.277(2)
_cell_length_c                   20.409(4)
_cell_angle_alpha                89.67(3)
_cell_angle_beta                 87.02(3)
_cell_angle_gamma                64.19(3)
_cell_volume                     1785.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    14110
_cell_measurement_theta_min      0.917
_cell_measurement_theta_max      30.754

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_T_max  0.0329
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.65254
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix MX300HE CCD area detector'
_diffrn_measurement_method       'κ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55320
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_theta_min         0.917
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_full        24.499
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7554
_reflns_number_gt                7312
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXL2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hubschle, 2011)'
_computing_publication_material  'Linxtl  6.0.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+0.7872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7554
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.25478(2) 0.23909(2) 0.74798(2) 0.01608(6) Uani 1 1 d . . . . .
Si1 Si 0.61785(5) 0.00586(4) 0.71287(2) 0.02061(10) Uani 1 1 d . . . . .
O2 O -0.06521(13) 0.18620(13) 0.82360(5) 0.0251(2) Uani 1 1 d . . . . .
N1 N 0.15752(14) 0.38654(13) 0.81676(6) 0.0177(2) Uani 1 1 d . . . . .
O1 O -0.10803(14) 0.21389(13) 0.71612(6) 0.0289(2) Uani 1 1 d . . . . .
N2 N 0.15915(14) 0.36931(13) 0.67438(6) 0.0174(2) Uani 1 1 d . . . . .
N3 N 0.47126(15) 0.16509(14) 0.74373(7) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.01506(17) 0.47200(15) 0.68477(7) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.00609(17) 0.47921(15) 0.80870(7) 0.0188(3) Uani 1 1 d . . . . .
C5 C -0.07797(18) 0.55823(17) 0.62901(7) 0.0232(3) Uani 1 1 d . . . . .
H5A H -0.010499 0.533314 0.588560 0.035 Uiso 1 1 calc R U . . .
H5B H -0.116733 0.661654 0.638935 0.035 Uiso 1 1 calc R U . . .
H5C H -0.167198 0.535837 0.623272 0.035 Uiso 1 1 calc R U . . .
C18 C 0.24021(17) 0.33951(15) 0.61042(7) 0.0186(3) Uani 1 1 d . . . . .
C6 C 0.22499(17) 0.39840(16) 0.87707(7) 0.0194(3) Uani 1 1 d . . . . .
C11 C 0.25675(18) 0.51867(16) 0.88699(7) 0.0210(3) Uani 1 1 d . . . . .
C23 C 0.35564(18) 0.38951(16) 0.59770(7) 0.0202(3) Uani 1 1 d . . . . .
C24 C 0.38057(18) 0.48837(16) 0.64618(7) 0.0213(3) Uani 1 1 d . . . . .
H24 H 0.353199 0.464618 0.691234 0.026 Uiso 1 1 calc R U . . .
C19 C 0.21070(18) 0.25491(16) 0.56372(7) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.31695(18) 0.31161(18) 0.98413(7) 0.0234(3) Uani 1 1 d . . . . .
H8 H 0.340316 0.240287 1.016913 0.028 Uiso 1 1 calc R U . . .
C7 C 0.25584(17) 0.29340(16) 0.92574(7) 0.0207(3) Uani 1 1 d . . . . .
C1 C -0.09756(18) 0.55573(17) 0.86828(7) 0.0236(3) Uani 1 1 d . . . . .
H1A H -0.089317 0.484834 0.901984 0.035 Uiso 1 1 calc R U . . .
H1B H -0.206843 0.606214 0.856005 0.035 Uiso 1 1 calc R U . . .
H1C H -0.063883 0.625868 0.885558 0.035 Uiso 1 1 calc R U . . .
C20 C 0.30225(19) 0.21987(18) 0.50473(7) 0.0248(3) Uani 1 1 d . . . . .
H20 H 0.285041 0.162389 0.472690 0.030 Uiso 1 1 calc R U . . .
C3 C -0.06117(17) 0.50895(16) 0.74833(7) 0.0199(3) Uani 1 1 d . . . . .
H3A H -0.172436 0.560638 0.749677 0.024 Uiso 1 1 calc R U . . .
C31 C -0.01655(18) 0.17205(16) 0.75918(7) 0.0214(3) Uani 1 1 d . . . . .
C15 C 0.22465(19) 0.16197(17) 0.91764(7) 0.0232(3) Uani 1 1 d . . . . .
H15 H 0.161228 0.176840 0.878222 0.028 Uiso 1 1 calc R U . . .
C10 C 0.31448(18) 0.53315(18) 0.94686(8) 0.0237(3) Uani 1 1 d . . . . .
H10 H 0.333788 0.614939 0.954499 0.028 Uiso 1 1 calc R U . . .
C30 C 0.15685(18) 0.10019(16) 0.75000(7) 0.0206(3) Uani 1 1 d . . . . .
H30A H 0.186613 0.043468 0.708333 0.025 Uiso 1 1 calc R U . . .
H30B H 0.199980 0.031771 0.786129 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2356(2) 0.63145(17) 0.83524(8) 0.0249(3) Uani 1 1 d . . . . .
H12 H 0.185639 0.610700 0.797201 0.030 Uiso 1 1 calc R U . . .
C9 C 0.34403(18) 0.43130(18) 0.99509(7) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.382701 0.443322 1.035526 0.030 Uiso 1 1 calc R U . . .
C22 C 0.44256(19) 0.35173(17) 0.53792(8) 0.0241(3) Uani 1 1 d . . . . .
H22 H 0.520675 0.384790 0.528526 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7724(2) -0.08134(18) 0.77306(9) 0.0300(3) Uani 1 1 d . . . . .
H34A H 0.824512 -0.019232 0.780978 0.045 Uiso 1 1 calc R U . . .
H34B H 0.850048 -0.175247 0.755382 0.045 Uiso 1 1 calc R U . . .
H34C H 0.723848 -0.095328 0.814419 0.045 Uiso 1 1 calc R U . . .
C27 C 0.08456(19) 0.20177(17) 0.57393(7) 0.0232(3) Uani 1 1 d . . . . .
H27 H 0.034114 0.232488 0.618993 0.028 Uiso 1 1 calc R U . . .
C26 C 0.55034(19) 0.46931(19) 0.64485(8) 0.0271(3) Uani 1 1 d . . . . .
H26A H 0.621013 0.367776 0.652313 0.041 Uiso 1 1 calc R U . . .
H26B H 0.560510 0.530073 0.679386 0.041 Uiso 1 1 calc R U . . .
H26C H 0.578170 0.497879 0.602018 0.041 Uiso 1 1 calc R U . . .
C21 C 0.41706(19) 0.26671(18) 0.49188(8) 0.0262(3) Uani 1 1 d . . . . .
H21 H 0.478406 0.240735 0.451596 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3794(2) 0.02596(18) 0.90481(9) 0.0324(4) Uani 1 1 d . . . . .
H16A H 0.435396 0.038953 0.865443 0.049 Uiso 1 1 calc R U . . .
H16B H 0.357101 -0.057504 0.898249 0.049 Uiso 1 1 calc R U . . .
H16C H 0.444688 0.009481 0.942542 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2686(2) 0.64695(17) 0.63362(9) 0.0290(3) Uani 1 1 d . . . . .
H25A H 0.289841 0.671997 0.588973 0.044 Uiso 1 1 calc R U . . .
H25B H 0.284951 0.709804 0.665261 0.044 Uiso 1 1 calc R U . . .
H25C H 0.159654 0.660125 0.638633 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7176(2) 0.03093(19) 0.63588(8) 0.0293(3) Uani 1 1 d . . . . .
H35A H 0.640885 0.070339 0.602057 0.044 Uiso 1 1 calc R U . . .
H35B H 0.801169 -0.062484 0.620698 0.044 Uiso 1 1 calc R U . . .
H35C H 0.763022 0.098113 0.644435 0.044 Uiso 1 1 calc R U . . .
C29 C -0.0432(2) 0.2674(2) 0.52426(8) 0.0286(3) Uani 1 1 d . . . . .
H29A H -0.086099 0.373029 0.526352 0.043 Uiso 1 1 calc R U . . .
H29B H -0.127516 0.238375 0.534758 0.043 Uiso 1 1 calc R U . . .
H29C H 0.002360 0.232625 0.479953 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1535(2) 0.03671(18) 0.56871(8) 0.0284(3) Uani 1 1 d . . . . .
H28A H 0.191323 0.005264 0.523279 0.043 Uiso 1 1 calc R U . . .
H28B H 0.072169 0.005566 0.581908 0.043 Uiso 1 1 calc R U . . .
H28C H 0.241191 -0.006315 0.597596 0.043 Uiso 1 1 calc R U . . .
C32 C -0.23262(19) 0.26260(19) 0.83816(9) 0.0307(4) Uani 1 1 d . . . . .
H32A H -0.289921 0.240050 0.804161 0.037 Uiso 1 1 calc R U . . .
H32B H -0.265613 0.368202 0.838827 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3967(2) 0.6203(2) 0.81116(8) 0.0310(4) Uani 1 1 d . . . . .
H13A H 0.447453 0.640449 0.847843 0.046 Uiso 1 1 calc R U . . .
H13B H 0.383149 0.690719 0.776602 0.046 Uiso 1 1 calc R U . . .
H13C H 0.462423 0.522572 0.793639 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1304(2) 0.78506(18) 0.86067(9) 0.0317(4) Uani 1 1 d . . . . .
H14A H 0.027557 0.791587 0.875907 0.048 Uiso 1 1 calc R U . . .
H14B H 0.116892 0.853587 0.825251 0.048 Uiso 1 1 calc R U . . .
H14C H 0.179190 0.808416 0.897162 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5300(2) -0.12053(18) 0.69576(10) 0.0325(4) Uani 1 1 d . . . . .
H36A H 0.477580 -0.134288 0.736058 0.049 Uiso 1 1 calc R U . . .
H36B H 0.613123 -0.213862 0.680174 0.049 Uiso 1 1 calc R U . . .
H36C H 0.453259 -0.079877 0.662055 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1296(2) 0.1427(2) 0.97670(9) 0.0340(4) Uani 1 1 d . . . . .
H17A H 0.193670 0.117405 1.015136 0.051 Uiso 1 1 calc R U . . .
H17B H 0.099451 0.065213 0.967035 0.051 Uiso 1 1 calc R U . . .
H17C H 0.034952 0.233087 0.985746 0.051 Uiso 1 1 calc R U . . .
C33 C -0.2689(2) 0.2156(3) 0.90390(10) 0.0443(5) Uani 1 1 d . . . . .
H33A H -0.235741 0.110986 0.902764 0.066 Uiso 1 1 calc R U . . .
H33B H -0.382241 0.265744 0.914715 0.066 Uiso 1 1 calc R U . . .
H33C H -0.212587 0.239286 0.937269 0.066 Uiso 1 1 calc R U . . .
H3 H 0.502(3) 0.224(3) 0.7509(12) 0.041(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N3 1.8470(14) . ?
Ga1 N1 1.9466(14) . ?
Ga1 N2 1.9826(14) . ?
Ga1 C30 2.0117(15) . ?
Si1 N3 1.7158(16) . ?
Si1 C36 1.8645(18) . ?
Si1 C35 1.8654(18) . ?
Si1 C34 1.8671(18) . ?
O2 C31 1.3574(19) . ?
O2 C32 1.445(2) . ?
N1 C2 1.350(2) . ?
N1 C6 1.4454(18) . ?
O1 C31 1.208(2) . ?
N2 C4 1.319(2) . ?
N2 C18 1.4430(19) . ?
N3 H3 0.79(3) . ?
C4 C3 1.420(2) . ?
C4 C5 1.506(2) . ?
C2 C3 1.387(2) . ?
C2 C1 1.508(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 C23 1.409(2) . ?
C18 C19 1.411(2) . ?
C6 C7 1.407(2) . ?
C6 C11 1.411(2) . ?
C11 C10 1.399(2) . ?
C11 C12 1.518(2) . ?
C23 C22 1.393(2) . ?
C23 C24 1.520(2) . ?
C24 C26 1.531(2) . ?
C24 C25 1.538(2) . ?
C24 H24 1.0000 . ?
C19 C20 1.398(2) . ?
C19 C27 1.519(2) . ?
C8 C9 1.383(2) . ?
C8 C7 1.399(2) . ?
C8 H8 0.9500 . ?
C7 C15 1.515(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C20 C21 1.381(2) . ?
C20 H20 0.9500 . ?
C3 H3A 0.9500 . ?
C31 C30 1.480(2) . ?
C15 C17 1.530(2) . ?
C15 C16 1.533(2) . ?
C15 H15 1.0000 . ?
C10 C9 1.380(2) . ?
C10 H10 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C12 C14 1.530(2) . ?
C12 C13 1.533(2) . ?
C12 H12 1.0000 . ?
C9 H9 0.9500 . ?
C22 C21 1.386(2) . ?
C22 H22 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C27 C28 1.532(2) . ?
C27 C29 1.535(2) . ?
C27 H27 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 C33 1.497(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ga1 N1 112.18(6) . . ?
N3 Ga1 N2 112.46(6) . . ?
N1 Ga1 N2 95.61(6) . . ?
N3 Ga1 C30 118.56(6) . . ?
N1 Ga1 C30 110.51(6) . . ?
N2 Ga1 C30 104.92(6) . . ?
N3 Si1 C36 108.38(8) . . ?
N3 Si1 C35 112.62(8) . . ?
C36 Si1 C35 109.06(9) . . ?
N3 Si1 C34 111.46(8) . . ?
C36 Si1 C34 107.93(9) . . ?
C35 Si1 C34 107.25(9) . . ?
C31 O2 C32 116.27(13) . . ?
C2 N1 C6 117.59(12) . . ?
C2 N1 Ga1 115.08(10) . . ?
C6 N1 Ga1 127.07(10) . . ?
C4 N2 C18 122.40(12) . . ?
C4 N2 Ga1 117.50(10) . . ?
C18 N2 Ga1 119.72(9) . . ?
Si1 N3 Ga1 132.82(8) . . ?
Si1 N3 H3 112.6(18) . . ?
Ga1 N3 H3 113.2(17) . . ?
N2 C4 C3 122.69(13) . . ?
N2 C4 C5 121.23(13) . . ?
C3 C4 C5 116.08(13) . . ?
N1 C2 C3 123.80(13) . . ?
N1 C2 C1 118.82(13) . . ?
C3 C2 C1 117.38(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C23 C18 C19 121.31(14) . . ?
C23 C18 N2 118.13(13) . . ?
C19 C18 N2 120.45(13) . . ?
C7 C6 C11 120.39(14) . . ?
C7 C6 N1 120.68(13) . . ?
C11 C6 N1 118.92(13) . . ?
C10 C11 C6 118.54(14) . . ?
C10 C11 C12 118.09(14) . . ?
C6 C11 C12 123.35(13) . . ?
C22 C23 C18 118.39(14) . . ?
C22 C23 C24 120.20(14) . . ?
C18 C23 C24 121.34(13) . . ?
C23 C24 C26 113.44(13) . . ?
C23 C24 C25 110.03(13) . . ?
C26 C24 C25 110.00(13) . . ?
C23 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C20 C19 C18 117.68(14) . . ?
C20 C19 C27 118.72(14) . . ?
C18 C19 C27 123.60(14) . . ?
C9 C8 C7 121.36(15) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C7 C6 118.65(14) . . ?
C8 C7 C15 118.70(14) . . ?
C6 C7 C15 122.64(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C20 C19 121.65(15) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C2 C3 C4 128.29(14) . . ?
C2 C3 H3A 115.9 . . ?
C4 C3 H3A 115.9 . . ?
O1 C31 O2 122.08(15) . . ?
O1 C31 C30 126.08(14) . . ?
O2 C31 C30 111.84(13) . . ?
C7 C15 C17 112.01(14) . . ?
C7 C15 C16 110.45(14) . . ?
C17 C15 C16 111.01(14) . . ?
C7 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C9 C10 C11 121.48(15) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C31 C30 Ga1 113.44(10) . . ?
C31 C30 H30A 108.9 . . ?
Ga1 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
Ga1 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C11 C12 C14 112.36(14) . . ?
C11 C12 C13 109.56(14) . . ?
C14 C12 C13 109.84(14) . . ?
C11 C12 H12 108.3 . . ?
C14 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
C10 C9 C8 119.53(14) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C21 C22 C23 121.13(15) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C19 C27 C28 111.78(14) . . ?
C19 C27 C29 111.54(13) . . ?
C28 C27 C29 108.83(13) . . ?
C19 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C21 C22 119.83(15) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C32 C33 108.04(15) . . ?
O2 C32 H32A 110.1 . . ?
C33 C32 H32A 110.1 . . ?
O2 C32 H32B 110.1 . . ?
C33 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
C36 Si1 N3 Ga1 -12.60(13) . . . . ?
C35 Si1 N3 Ga1 108.16(12) . . . . ?
C34 Si1 N3 Ga1 -131.24(11) . . . . ?
N1 Ga1 N3 Si1 157.78(10) . . . . ?
N2 Ga1 N3 Si1 -95.79(11) . . . . ?
C30 Ga1 N3 Si1 27.05(13) . . . . ?
C18 N2 C4 C3 -175.28(13) . . . . ?
Ga1 N2 C4 C3 11.81(19) . . . . ?
C18 N2 C4 C5 4.2(2) . . . . ?
Ga1 N2 C4 C5 -168.72(11) . . . . ?
C6 N1 C2 C3 161.26(14) . . . . ?
Ga1 N1 C2 C3 -24.12(18) . . . . ?
C6 N1 C2 C1 -18.74(19) . . . . ?
Ga1 N1 C2 C1 155.88(11) . . . . ?
C4 N2 C18 C23 102.87(17) . . . . ?
Ga1 N2 C18 C23 -84.37(15) . . . . ?
C4 N2 C18 C19 -80.97(18) . . . . ?
Ga1 N2 C18 C19 91.79(15) . . . . ?
C2 N1 C6 C7 107.52(16) . . . . ?
Ga1 N1 C6 C7 -66.37(17) . . . . ?
C2 N1 C6 C11 -71.26(18) . . . . ?
Ga1 N1 C6 C11 114.85(14) . . . . ?
C7 C6 C11 C10 -2.0(2) . . . . ?
N1 C6 C11 C10 176.77(13) . . . . ?
C7 C6 C11 C12 176.28(14) . . . . ?
N1 C6 C11 C12 -4.9(2) . . . . ?
C19 C18 C23 C22 -0.9(2) . . . . ?
N2 C18 C23 C22 175.20(13) . . . . ?
C19 C18 C23 C24 176.14(13) . . . . ?
N2 C18 C23 C24 -7.7(2) . . . . ?
C22 C23 C24 C26 -33.2(2) . . . . ?
C18 C23 C24 C26 149.79(14) . . . . ?
C22 C23 C24 C25 90.49(17) . . . . ?
C18 C23 C24 C25 -86.52(17) . . . . ?
C23 C18 C19 C20 1.2(2) . . . . ?
N2 C18 C19 C20 -174.80(13) . . . . ?
C23 C18 C19 C27 -178.13(14) . . . . ?
N2 C18 C19 C27 5.8(2) . . . . ?
C9 C8 C7 C6 1.3(2) . . . . ?
C9 C8 C7 C15 -178.29(14) . . . . ?
C11 C6 C7 C8 0.6(2) . . . . ?
N1 C6 C7 C8 -178.16(13) . . . . ?
C11 C6 C7 C15 -179.77(14) . . . . ?
N1 C6 C7 C15 1.5(2) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
C27 C19 C20 C21 178.92(15) . . . . ?
N1 C2 C3 C4 -11.9(2) . . . . ?
C1 C2 C3 C4 168.11(14) . . . . ?
N2 C4 C3 C2 19.2(2) . . . . ?
C5 C4 C3 C2 -160.35(15) . . . . ?
C32 O2 C31 O1 -3.9(2) . . . . ?
C32 O2 C31 C30 176.56(13) . . . . ?
C8 C7 C15 C17 49.91(19) . . . . ?
C6 C7 C15 C17 -129.71(16) . . . . ?
C8 C7 C15 C16 -74.39(18) . . . . ?
C6 C7 C15 C16 105.99(17) . . . . ?
C6 C11 C10 C9 1.6(2) . . . . ?
C12 C11 C10 C9 -176.83(15) . . . . ?
O1 C31 C30 Ga1 89.90(17) . . . . ?
O2 C31 C30 Ga1 -90.55(13) . . . . ?
C10 C11 C12 C14 -55.8(2) . . . . ?
C6 C11 C12 C14 125.92(16) . . . . ?
C10 C11 C12 C13 66.62(18) . . . . ?
C6 C11 C12 C13 -111.69(17) . . . . ?
C11 C10 C9 C8 0.3(2) . . . . ?
C7 C8 C9 C10 -1.8(2) . . . . ?
C18 C23 C22 C21 -0.2(2) . . . . ?
C24 C23 C22 C21 -177.27(14) . . . . ?
C20 C19 C27 C28 58.53(19) . . . . ?
C18 C19 C27 C28 -122.11(16) . . . . ?
C20 C19 C27 C29 -63.57(19) . . . . ?
C18 C19 C27 C29 115.79(16) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C23 C22 C21 C20 0.9(2) . . . . ?
C31 O2 C32 C33 156.64(15) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_ak_azpy_152k_0m
_database_code_depnum_ccdc_archive 'CCDC 2160598'
loop_
_audit_author_name
_audit_author_address
'Denis Spasyuk'
;Canadian Light Source Inc 
Canada
;
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_audit_creation_date             2022-01-30
_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         'C37 H55 Ga N4 Si'
_chemical_formula_sum            'C37 H55 Ga N4 Si'
_chemical_formula_weight         653.66
_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'
Si Si 0.0817 0.0704 '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                   9.8888(6)
_cell_length_b                   20.6827(13)
_cell_length_c                   21.1123(12)
_cell_angle_alpha                109.708(3)
_cell_angle_beta                 93.827(3)
_cell_angle_gamma                97.512(3)
_cell_volume                     4001.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    152.11
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1199 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.8949. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_recrystallization_method 'from toluene at -30C'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119007
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.060
_diffrn_ambient_temperature      152.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16693
_reflns_number_total             19841
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         19841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.048
_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)+(0.0226P)²+3.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12A(H12A), C15A(H15A), C24A(H24A), C27A(H27A), C12(H12), C15(H15), C24(H24),
 C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 N4A(H4A), C3A(H3A), C8A(H8A), C9A(H9A), C10A(H10A), C20A(H20A), C21A(H21A),
 C22A(H22A), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A), C3(H3), C8(H8),
 C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32), C33(H33), C34(H34),
 C35(H35)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C5A(H5AA,H5AB,H5AC), C13A(H13A,H13B,H13C), C14A(H14A,
 H14B,H14C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C25A(H25A,H25B,H25C),
 C26A(H26A,H26B,H26C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C35A(H35A,
 H35B,H35C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C3AA(H3AA,H3AB,H3AC),
 C5(H5A,H5B,H5C), C13(H13D,H13E,H13F), C14(H14D,H14E,H14F), C16(H16D,H16E,H16F),
  C17(H17D,H17E,H17F), C25(H25D,H25E,H25F), C26(H26D,H26E,H26F), C29(H29D,H29E,
 H29F), C30(H30A,H30B,H30C), C36(H36D,H36E,H36F), C37(H37D,H37E,H37F), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ga1A Ga 0.92921(2) 0.29198(2) 0.28977(2) 0.01701(5) Uani 1 1 d . . . . .
Si1A Si 1.07124(6) 0.42288(3) 0.24791(3) 0.02695(11) Uani 1 1 d . . . . .
N1A N 0.82127(14) 0.29311(7) 0.36546(7) 0.0169(3) Uani 1 1 d . . . . .
N2A N 0.78606(14) 0.22515(8) 0.21841(7) 0.0180(3) Uani 1 1 d . . . . .
N3A N 1.21591(18) 0.27318(10) 0.28809(9) 0.0344(4) Uani 1 1 d . . . . .
N4A N 0.95933(16) 0.38058(8) 0.28548(8) 0.0240(3) Uani 1 1 d . . . . .
H4A H 0.903261 0.407229 0.307917 0.029 Uiso 1 1 calc R . . . .
C1A C 0.6724(2) 0.23178(10) 0.42305(9) 0.0256(4) Uani 1 1 d . . . . .
H1AA H 0.747051 0.240488 0.459329 0.038 Uiso 1 1 calc GR . . . .
H1AB H 0.620083 0.185053 0.412536 0.038 Uiso 1 1 calc GR . . . .
H1AC H 0.611514 0.266410 0.437813 0.038 Uiso 1 1 calc GR . . . .
C2A C 0.73188(17) 0.23699(9) 0.36070(8) 0.0176(3) Uani 1 1 d . . . . .
C3A C 0.68518(17) 0.18155(9) 0.29992(9) 0.0181(3) Uani 1 1 d . . . . .
H3A H 0.638151 0.140398 0.304178 0.022 Uiso 1 1 calc R . . . .
C4A C 0.69937(17) 0.17933(9) 0.23326(9) 0.0186(3) Uani 1 1 d . . . . .
C5A C 0.6052(2) 0.12228(10) 0.17755(9) 0.0267(4) Uani 1 1 d . . . . .
H5AA H 0.534355 0.142319 0.159201 0.040 Uiso 1 1 calc GR . . . .
H5AB H 0.561497 0.088141 0.195829 0.040 Uiso 1 1 calc GR . . . .
H5AC H 0.658482 0.099301 0.141412 0.040 Uiso 1 1 calc GR . . . .
C6A C 0.78080(18) 0.22361(10) 0.14912(9) 0.0224(4) Uani 1 1 d . . . . .
C7A C 0.8621(2) 0.18330(10) 0.10439(9) 0.0273(4) Uani 1 1 d . . . . .
C8A C 0.8566(2) 0.18480(12) 0.03861(10) 0.0349(5) Uani 1 1 d . . . . .
H8A H 0.910947 0.158032 0.007707 0.042 Uiso 1 1 calc R . . . .
C9A C 0.7740(2) 0.22425(13) 0.01752(10) 0.0383(5) Uani 1 1 d . . . . .
H9A H 0.772708 0.224987 -0.027267 0.046 Uiso 1 1 calc R . . . .
C10A C 0.6931(2) 0.26268(12) 0.06168(10) 0.0341(5) Uani 1 1 d . . . . .
H10A H 0.635683 0.289318 0.046662 0.041 Uiso 1 1 calc R . . . .
C11A C 0.69419(19) 0.26313(10) 0.12830(9) 0.0257(4) Uani 1 1 d . . . . .
C12A C 0.6003(2) 0.30490(11) 0.17409(10) 0.0311(4) Uani 1 1 d . . . . .
H12A H 0.618272 0.301430 0.219909 0.037 Uiso 1 1 calc R . . . .
C13A C 0.6298(3) 0.38172(13) 0.18193(13) 0.0469(6) Uani 1 1 d . . . . .
H13A H 0.726984 0.400028 0.198655 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.572588 0.407809 0.214252 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.608902 0.386635 0.137906 0.070 Uiso 1 1 calc GR . . . .
C14A C 0.4490(2) 0.27602(15) 0.14800(14) 0.0481(6) Uani 1 1 d . . . . .
H14A H 0.428245 0.280076 0.103585 0.072 Uiso 1 1 calc GR . . . .
H14B H 0.391497 0.302513 0.179896 0.072 Uiso 1 1 calc GR . . . .
H14C H 0.430130 0.226947 0.143797 0.072 Uiso 1 1 calc GR . . . .
C15A C 0.9540(2) 0.13851(11) 0.12472(10) 0.0328(5) Uani 1 1 d . . . . .
H15A H 0.944029 0.144136 0.173029 0.039 Uiso 1 1 calc R . . . .
C16A C 1.1048(2) 0.16232(15) 0.12073(14) 0.0503(6) Uani 1 1 d . . . . .
H16A H 1.118539 0.155735 0.073549 0.075 Uiso 1 1 calc GR . . . .
H16B H 1.161834 0.134834 0.137550 0.075 Uiso 1 1 calc GR . . . .
H16C H 1.131006 0.211688 0.148522 0.075 Uiso 1 1 calc GR . . . .
C17A C 0.9117(3) 0.06081(13) 0.08228(13) 0.0505(6) Uani 1 1 d . . . . .
H17A H 0.814962 0.046000 0.085532 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.968851 0.033595 0.099436 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.924425 0.053300 0.034834 0.076 Uiso 1 1 calc GR . . . .
C18A C 0.84764(17) 0.35162(9) 0.42899(8) 0.0180(3) Uani 1 1 d . . . . .
C19A C 0.76757(18) 0.40500(9) 0.44055(9) 0.0218(4) Uani 1 1 d . . . . .
C20A C 0.7980(2) 0.46165(10) 0.50131(10) 0.0272(4) Uani 1 1 d . . . . .
H20A H 0.744442 0.497939 0.509742 0.033 Uiso 1 1 calc R . . . .
C21A C 0.9041(2) 0.46626(10) 0.54945(10) 0.0285(4) Uani 1 1 d . . . . .
H21A H 0.924179 0.505582 0.590136 0.034 Uiso 1 1 calc R . . . .
C22A C 0.9806(2) 0.41297(10) 0.53767(9) 0.0273(4) Uani 1 1 d . . . . .
H22A H 1.052764 0.415880 0.571042 0.033 Uiso 1 1 calc R . . . .
C23A C 0.95466(18) 0.35486(9) 0.47797(9) 0.0209(3) Uani 1 1 d . . . . .
C24A C 1.04371(19) 0.29846(10) 0.46832(9) 0.0257(4) Uani 1 1 d . . . . .
H24A H 1.007070 0.259803 0.424768 0.031 Uiso 1 1 calc R . . . .
C25A C 1.1921(2) 0.32653(12) 0.46294(12) 0.0379(5) Uani 1 1 d . . . . .
H25A H 1.193071 0.346733 0.427107 0.057 Uiso 1 1 calc GR . . . .
H25B H 1.245820 0.288410 0.452057 0.057 Uiso 1 1 calc GR . . . .
H25C H 1.232256 0.362391 0.506225 0.057 Uiso 1 1 calc GR . . . .
C26A C 1.0397(3) 0.26846(13) 0.52558(12) 0.0417(5) Uani 1 1 d . . . . .
H26A H 1.074181 0.305619 0.568940 0.063 Uiso 1 1 calc GR . . . .
H26B H 1.097388 0.232050 0.517352 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.944885 0.248554 0.527009 0.063 Uiso 1 1 calc GR . . . .
C27A C 0.64704(19) 0.40290(10) 0.39070(10) 0.0270(4) Uani 1 1 d . . . . .
H27A H 0.645595 0.362051 0.348315 0.032 Uiso 1 1 calc R . . . .
C28A C 0.6589(2) 0.46866(12) 0.37222(12) 0.0373(5) Uani 1 1 d . . . . .
H28A H 0.655634 0.509018 0.412806 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.582527 0.463934 0.338066 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.746146 0.475166 0.353946 0.056 Uiso 1 1 calc GR . . . .
C29A C 0.5110(2) 0.39344(12) 0.42018(13) 0.0401(5) Uani 1 1 d . . . . .
H29A H 0.501985 0.350631 0.430910 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.434221 0.390316 0.386901 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.510177 0.433329 0.461550 0.060 Uiso 1 1 calc GR . . . .
C30A C 1.08788(18) 0.24275(9) 0.29288(9) 0.0210(3) Uani 1 1 d . . . . .
C31A C 1.0673(2) 0.17826(10) 0.30005(10) 0.0259(4) Uani 1 1 d . . . . .
H31A H 0.977681 0.157446 0.303175 0.031 Uiso 1 1 calc R . . . .
C32A C 1.1774(3) 0.14436(12) 0.30265(12) 0.0421(5) Uani 1 1 d . . . . .
H32A H 1.163857 0.100128 0.307740 0.051 Uiso 1 1 calc R . . . .
C33A C 1.3070(2) 0.17452(14) 0.29789(12) 0.0453(6) Uani 1 1 d . . . . .
H33A H 1.383777 0.151582 0.299268 0.054 Uiso 1 1 calc R . . . .
C34A C 1.3222(2) 0.23835(14) 0.29113(12) 0.0423(6) Uani 1 1 d . . . . .
H34A H 1.411780 0.259548 0.288402 0.051 Uiso 1 1 calc R . . . .
C35A C 1.0823(3) 0.36654(15) 0.15897(12) 0.0494(6) Uani 1 1 d . . . . .
H35A H 1.122096 0.325613 0.159146 0.074 Uiso 1 1 calc GR . . . .
H35B H 1.140518 0.392875 0.137246 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.990070 0.351525 0.133806 0.074 Uiso 1 1 calc GR . . . .
C36A C 1.0083(3) 0.50496(13) 0.24984(15) 0.0470(6) Uani 1 1 d . . . . .
H36A H 0.913969 0.493660 0.227218 0.071 Uiso 1 1 calc GR . . . .
H36B H 1.067689 0.528688 0.226324 0.071 Uiso 1 1 calc GR . . . .
H36C H 1.010158 0.535510 0.296979 0.071 Uiso 1 1 calc GR . . . .
C37A C 1.2508(2) 0.44774(13) 0.29187(13) 0.0407(5) Uani 1 1 d . . . . .
H37A H 1.251787 0.481226 0.337686 0.061 Uiso 1 1 calc GR . . . .
H37B H 1.310168 0.468884 0.266365 0.061 Uiso 1 1 calc GR . . . .
H37C H 1.284380 0.406124 0.294605 0.061 Uiso 1 1 calc GR . . . .
Ga1 Ga 0.60886(2) 0.78992(2) 0.28005(2) 0.01736(5) Uani 1 1 d . . . . .
Si1 Si 0.36517(5) 0.86632(3) 0.24140(3) 0.02841(12) Uani 1 1 d . . . . .
N1 N 0.77803(14) 0.85068(7) 0.33483(7) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.70773(15) 0.72418(7) 0.21687(7) 0.0180(3) Uani 1 1 d . . . . .
N3 N 0.37638(17) 0.74923(10) 0.34136(9) 0.0317(4) Uani 1 1 d . . . . .
N4 N 0.51296(17) 0.83136(9) 0.23035(9) 0.0253(3) Uani 1 1 d . . . . .
C3AA C 1.01316(19) 0.86645(10) 0.39065(10) 0.0254(4) Uani 1 1 d . . . . .
H3AA H 1.016338 0.915766 0.396732 0.038 Uiso 1 1 calc GR . . . .
H3AB H 1.097872 0.851284 0.373764 0.038 Uiso 1 1 calc GR . . . .
H3AC H 1.004326 0.860000 0.434177 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.89141(17) 0.82381(9) 0.34025(8) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.90711(18) 0.75613(9) 0.29970(9) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.979793 0.737582 0.315561 0.025 Uiso 1 1 calc R . . . .
C4 C 0.82881(18) 0.71278(9) 0.23889(9) 0.0198(3) Uani 1 1 d . . . . .
C5 C 0.8910(2) 0.65160(11) 0.19659(10) 0.0317(4) Uani 1 1 d . . . . .
H5A H 0.819266 0.610543 0.177569 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.962296 0.641967 0.225129 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.931799 0.662694 0.159691 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.64956(19) 0.68639(9) 0.14711(9) 0.0214(4) Uani 1 1 d . . . . .
C7 C 0.6978(2) 0.70855(10) 0.09555(9) 0.0258(4) Uani 1 1 d . . . . .
C8 C 0.6409(2) 0.67078(12) 0.02854(10) 0.0359(5) Uani 1 1 d . . . . .
H8 H 0.673473 0.684626 -0.007018 0.043 Uiso 1 1 calc R . . . .
C9 C 0.5387(3) 0.61403(12) 0.01320(11) 0.0408(5) Uani 1 1 d . . . . .
H9 H 0.502099 0.588725 -0.032606 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4897(2) 0.59402(12) 0.06445(11) 0.0382(5) Uani 1 1 d . . . . .
H10 H 0.418075 0.555274 0.053552 0.046 Uiso 1 1 calc R . . . .
C11 C 0.5433(2) 0.62957(10) 0.13221(10) 0.0289(4) Uani 1 1 d . . . . .
C12 C 0.4859(2) 0.60525(11) 0.18663(11) 0.0380(5) Uani 1 1 d . . . . .
H12 H 0.532653 0.638703 0.231298 0.046 Uiso 1 1 calc R . . . .
C13 C 0.3339(3) 0.60655(19) 0.18741(18) 0.0749(10) Uani 1 1 d . . . . .
H13D H 0.314948 0.652384 0.189012 0.112 Uiso 1 1 calc GR . . . .
H13E H 0.304189 0.597415 0.227380 0.112 Uiso 1 1 calc GR . . . .
H13F H 0.283754 0.570703 0.146331 0.112 Uiso 1 1 calc GR . . . .
C14 C 0.5184(4) 0.53332(17) 0.18076(19) 0.0825(12) Uani 1 1 d . . . . .
H14D H 0.467222 0.498368 0.139413 0.124 Uiso 1 1 calc GR . . . .
H14E H 0.491674 0.522250 0.220263 0.124 Uiso 1 1 calc GR . . . .
H14F H 0.617120 0.533250 0.178830 0.124 Uiso 1 1 calc GR . . . .
C15 C 0.8078(2) 0.77177(11) 0.10917(10) 0.0322(4) Uani 1 1 d . . . . .
H15 H 0.836787 0.792341 0.159110 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7512(3) 0.82699(12) 0.08663(13) 0.0460(6) Uani 1 1 d . . . . .
H16D H 0.721934 0.807806 0.037743 0.069 Uiso 1 1 calc GR . . . .
H16E H 0.822869 0.867762 0.096956 0.069 Uiso 1 1 calc GR . . . .
H16F H 0.672418 0.840763 0.110776 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.9347(3) 0.75280(14) 0.07383(13) 0.0463(6) Uani 1 1 d . . . . .
H17D H 0.969622 0.716479 0.087197 0.069 Uiso 1 1 calc GR . . . .
H17E H 1.005984 0.794133 0.087061 0.069 Uiso 1 1 calc GR . . . .
H17F H 0.909913 0.735628 0.024617 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.77218(17) 0.92256(9) 0.37393(9) 0.0193(3) Uani 1 1 d . . . . .
C20 C 0.7322(2) 1.01068(10) 0.47609(10) 0.0288(4) Uani 1 1 d . . . . .
H20 H 0.711632 1.024176 0.521606 0.035 Uiso 1 1 calc R . . . .
C21 C 0.7502(2) 1.05977(10) 0.44556(10) 0.0323(4) Uani 1 1 d . . . . .
H21 H 0.742956 1.106776 0.470160 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7789(2) 1.04083(10) 0.37879(10) 0.0286(4) Uani 1 1 d . . . . .
H22 H 0.791829 1.075224 0.358236 0.034 Uiso 1 1 calc R . . . .
C23 C 0.78889(18) 0.97190(9) 0.34146(9) 0.0217(4) Uani 1 1 d . . . . .
C24 C 0.8209(2) 0.95129(10) 0.26828(10) 0.0248(4) Uani 1 1 d . . . . .
H24 H 0.773810 0.902315 0.244030 0.030 Uiso 1 1 calc R . . . .
C25 C 0.7662(3) 0.99622(12) 0.23128(12) 0.0420(6) Uani 1 1 d . . . . .
H25D H 0.669049 0.997822 0.237070 0.063 Uiso 1 1 calc GR . . . .
H25E H 0.775833 0.976185 0.182940 0.063 Uiso 1 1 calc GR . . . .
H25F H 0.818635 1.043487 0.250079 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.9743(2) 0.95201(15) 0.26405(13) 0.0472(6) Uani 1 1 d . . . . .
H26D H 1.024618 0.998326 0.291167 0.071 Uiso 1 1 calc GR . . . .
H26E H 0.992041 0.940775 0.216726 0.071 Uiso 1 1 calc GR . . . .
H26F H 1.004916 0.917393 0.281530 0.071 Uiso 1 1 calc GR . . . .
C27 C 0.74352(18) 0.94129(10) 0.44147(9) 0.0224(4) Uani 1 1 d . . . . .
C28 C 0.7252(2) 0.88988(10) 0.47870(9) 0.0268(4) Uani 1 1 d . . . . .
H28 H 0.742989 0.843883 0.447950 0.032 Uiso 1 1 calc R . . . .
C29 C 0.5780(2) 0.88007(13) 0.49685(12) 0.0411(5) Uani 1 1 d . . . . .
H29D H 0.559032 0.924412 0.527804 0.062 Uiso 1 1 calc GR . . . .
H29E H 0.567969 0.845166 0.518848 0.062 Uiso 1 1 calc GR . . . .
H29F H 0.513013 0.864379 0.455480 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.8283(3) 0.91336(12) 0.54315(10) 0.0395(5) Uani 1 1 d . . . . .
H30A H 0.921676 0.921714 0.531472 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.821455 0.876955 0.563340 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.807508 0.956385 0.575685 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.51082(18) 0.74461(9) 0.33729(9) 0.0215(4) Uani 1 1 d . . . . .
C32 C 0.5739(2) 0.70408(11) 0.36779(10) 0.0304(4) Uani 1 1 d . . . . .
H32 H 0.669194 0.702325 0.366065 0.036 Uiso 1 1 calc R . . . .
C33 C 0.4984(2) 0.66641(12) 0.40055(11) 0.0379(5) Uani 1 1 d . . . . .
H33 H 0.540805 0.638346 0.420800 0.046 Uiso 1 1 calc R . . . .
C34 C 0.3603(2) 0.67044(12) 0.40321(11) 0.0379(5) Uani 1 1 d . . . . .
H34 H 0.305105 0.644898 0.424705 0.045 Uiso 1 1 calc R . . . .
C35 C 0.3058(2) 0.71260(13) 0.37376(12) 0.0394(5) Uani 1 1 d . . . . .
H35 H 0.211383 0.716139 0.376463 0.047 Uiso 1 1 calc R . . . .
C36 C 0.2092(2) 0.79797(14) 0.21640(13) 0.0448(6) Uani 1 1 d . . . . .
H36D H 0.207938 0.767824 0.169162 0.067 Uiso 1 1 calc GR . . . .
H36E H 0.126804 0.820102 0.221138 0.067 Uiso 1 1 calc GR . . . .
H36F H 0.210732 0.770035 0.245748 0.067 Uiso 1 1 calc GR . . . .
C37 C 0.3499(3) 0.91995(17) 0.18622(16) 0.0580(8) Uani 1 1 d . . . . .
H37D H 0.427111 0.958580 0.199781 0.087 Uiso 1 1 calc GR . . . .
H37E H 0.263378 0.938485 0.191140 0.087 Uiso 1 1 calc GR . . . .
H37F H 0.351185 0.890872 0.138840 0.087 Uiso 1 1 calc GR . . . .
C38 C 0.3712(3) 0.92139(13) 0.33211(12) 0.0460(6) Uani 1 1 d . . . . .
H38A H 0.371141 0.892023 0.360108 0.069 Uiso 1 1 calc GR . . . .
H38B H 0.290613 0.944895 0.338276 0.069 Uiso 1 1 calc GR . . . .
H38C H 0.454919 0.956235 0.345702 0.069 Uiso 1 1 calc GR . . . .
H4 H 0.534(3) 0.8220(14) 0.1958(14) 0.049(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1A N1A 1.9754(14) . ?
Ga1A N2A 1.9959(14) . ?
Ga1A N4A 1.8514(15) . ?
Ga1A C30A 1.9879(18) . ?
Si1A N4A 1.7181(16) . ?
Si1A C35A 1.866(3) . ?
Si1A C36A 1.872(2) . ?
Si1A C37A 1.870(2) . ?
N1A C2A 1.334(2) . ?
N1A C18A 1.452(2) . ?
N2A C4A 1.325(2) . ?
N2A C6A 1.450(2) . ?
N3A C30A 1.364(2) . ?
N3A C34A 1.359(3) . ?
C1A C2A 1.507(2) . ?
C2A C3A 1.402(2) . ?
C3A C4A 1.410(2) . ?
C4A C5A 1.508(2) . ?
C6A C7A 1.407(3) . ?
C6A C11A 1.404(3) . ?
C7A C8A 1.397(3) . ?
C7A C15A 1.518(3) . ?
C8A C9A 1.379(3) . ?
C9A C10A 1.380(3) . ?
C10A C11A 1.403(3) . ?
C11A C12A 1.520(3) . ?
C12A C13A 1.527(3) . ?
C12A C14A 1.527(3) . ?
C15A C16A 1.526(3) . ?
C15A C17A 1.537(3) . ?
C18A C19A 1.406(2) . ?
C18A C23A 1.408(2) . ?
C19A C20A 1.397(3) . ?
C19A C27A 1.523(2) . ?
C20A C21A 1.381(3) . ?
C21A C22A 1.381(3) . ?
C22A C23A 1.398(3) . ?
C23A C24A 1.520(3) . ?
C24A C25A 1.532(3) . ?
C24A C26A 1.534(3) . ?
C27A C28A 1.529(3) . ?
C27A C29A 1.536(3) . ?
C30A C31A 1.383(3) . ?
C31A C32A 1.378(3) . ?
C32A C33A 1.375(4) . ?
C33A C34A 1.365(4) . ?
Ga1 N1 1.9818(14) . ?
Ga1 N2 1.9704(14) . ?
Ga1 N4 1.8497(16) . ?
Ga1 C31 1.9902(18) . ?
Si1 N4 1.7092(17) . ?
Si1 C36 1.864(2) . ?
Si1 C37 1.871(3) . ?
Si1 C38 1.861(2) . ?
N1 C2 1.330(2) . ?
N1 C18 1.448(2) . ?
N2 C4 1.334(2) . ?
N2 C6 1.451(2) . ?
N3 C31 1.352(2) . ?
N3 C35 1.343(3) . ?
C3AA C2 1.509(2) . ?
C2 C3 1.408(2) . ?
C3 C4 1.400(2) . ?
C4 C5 1.514(2) . ?
C6 C7 1.404(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.401(3) . ?
C7 C15 1.519(3) . ?
C8 C9 1.376(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.398(3) . ?
C11 C12 1.516(3) . ?
C12 C13 1.508(4) . ?
C12 C14 1.529(4) . ?
C15 C16 1.531(3) . ?
C15 C17 1.530(3) . ?
C18 C23 1.408(2) . ?
C18 C27 1.405(2) . ?
C20 C21 1.374(3) . ?
C20 C27 1.397(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.398(3) . ?
C23 C24 1.525(3) . ?
C24 C25 1.527(3) . ?
C24 C26 1.524(3) . ?
C27 C28 1.521(3) . ?
C28 C29 1.535(3) . ?
C28 C30 1.539(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.383(3) . ?
C34 C35 1.372(3) . ?

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
N1A Ga1A N2A 94.61(6) . . ?
N1A Ga1A C30A 110.19(6) . . ?
N4A Ga1A N1A 108.98(6) . . ?
N4A Ga1A N2A 114.20(6) . . ?
N4A Ga1A C30A 119.35(7) . . ?
C30A Ga1A N2A 106.70(7) . . ?
N4A Si1A C35A 110.71(10) . . ?
N4A Si1A C36A 108.03(10) . . ?
N4A Si1A C37A 113.66(9) . . ?
C35A Si1A C36A 110.61(13) . . ?
C35A Si1A C37A 106.29(12) . . ?
C37A Si1A C36A 107.49(11) . . ?
C2A N1A Ga1A 119.80(11) . . ?
C2A N1A C18A 119.15(14) . . ?
C18A N1A Ga1A 120.75(11) . . ?
C4A N2A Ga1A 120.17(11) . . ?
C4A N2A C6A 119.32(14) . . ?
C6A N2A Ga1A 120.42(11) . . ?
C34A N3A C30A 117.88(19) . . ?
Si1A N4A Ga1A 134.89(10) . . ?
N1A C2A C1A 119.69(15) . . ?
N1A C2A C3A 123.99(15) . . ?
C3A C2A C1A 116.30(15) . . ?
C2A C3A C4A 128.01(16) . . ?
N2A C4A C3A 123.63(15) . . ?
N2A C4A C5A 120.08(15) . . ?
C3A C4A C5A 116.25(15) . . ?
C7A C6A N2A 119.93(16) . . ?
C11A C6A N2A 118.69(16) . . ?
C11A C6A C7A 121.38(17) . . ?
C6A C7A C15A 122.72(17) . . ?
C8A C7A C6A 118.00(19) . . ?
C8A C7A C15A 119.28(18) . . ?
C9A C8A C7A 121.5(2) . . ?
C8A C9A C10A 119.80(19) . . ?
C9A C10A C11A 121.3(2) . . ?
C6A C11A C12A 123.02(16) . . ?
C10A C11A C6A 118.03(18) . . ?
C10A C11A C12A 118.94(18) . . ?
C11A C12A C13A 111.39(18) . . ?
C11A C12A C14A 111.62(18) . . ?
C13A C12A C14A 109.75(19) . . ?
C7A C15A C16A 111.54(19) . . ?
C7A C15A C17A 112.26(18) . . ?
C16A C15A C17A 110.2(2) . . ?
C19A C18A N1A 119.72(15) . . ?
C19A C18A C23A 120.68(16) . . ?
C23A C18A N1A 119.59(15) . . ?
C18A C19A C27A 122.98(16) . . ?
C20A C19A C18A 118.41(17) . . ?
C20A C19A C27A 118.59(16) . . ?
C21A C20A C19A 121.70(18) . . ?
C22A C21A C20A 119.14(17) . . ?
C21A C22A C23A 121.77(17) . . ?
C18A C23A C24A 122.88(16) . . ?
C22A C23A C18A 118.28(17) . . ?
C22A C23A C24A 118.83(16) . . ?
C23A C24A C25A 110.53(17) . . ?
C23A C24A C26A 111.89(16) . . ?
C25A C24A C26A 110.24(17) . . ?
C19A C27A C28A 112.17(16) . . ?
C19A C27A C29A 110.33(17) . . ?
C28A C27A C29A 109.29(17) . . ?
N3A C30A Ga1A 119.49(14) . . ?
N3A C30A C31A 120.82(17) . . ?
C31A C30A Ga1A 119.69(13) . . ?
C32A C31A C30A 119.68(19) . . ?
C33A C32A C31A 120.0(2) . . ?
C34A C33A C32A 118.1(2) . . ?
N3A C34A C33A 123.5(2) . . ?
N1 Ga1 C31 108.39(7) . . ?
N2 Ga1 N1 94.55(6) . . ?
N2 Ga1 C31 110.46(7) . . ?
N4 Ga1 N1 113.36(7) . . ?
N4 Ga1 N2 107.28(7) . . ?
N4 Ga1 C31 119.84(8) . . ?
N4 Si1 C36 112.07(10) . . ?
N4 Si1 C37 109.41(11) . . ?
N4 Si1 C38 108.80(10) . . ?
C36 Si1 C37 106.79(13) . . ?
C38 Si1 C36 109.48(12) . . ?
C38 Si1 C37 110.29(14) . . ?
C2 N1 Ga1 119.96(12) . . ?
C2 N1 C18 120.70(14) . . ?
C18 N1 Ga1 119.05(11) . . ?
C4 N2 Ga1 119.59(12) . . ?
C4 N2 C6 119.19(14) . . ?
C6 N2 Ga1 121.20(11) . . ?
C35 N3 C31 118.13(18) . . ?
Si1 N4 Ga1 131.99(10) . . ?
N1 C2 C3AA 120.42(16) . . ?
N1 C2 C3 123.27(16) . . ?
C3 C2 C3AA 116.30(15) . . ?
C4 C3 C2 128.02(16) . . ?
N2 C4 C3 123.50(16) . . ?
N2 C4 C5 120.23(16) . . ?
C3 C4 C5 116.25(16) . . ?
C7 C6 N2 119.40(16) . . ?
C11 C6 N2 119.71(16) . . ?
C11 C6 C7 120.87(17) . . ?
C6 C7 C15 123.07(16) . . ?
C8 C7 C6 118.28(18) . . ?
C8 C7 C15 118.64(18) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 119.79(19) . . ?
C9 C10 C11 121.3(2) . . ?
C6 C11 C12 122.44(17) . . ?
C10 C11 C6 118.36(19) . . ?
C10 C11 C12 119.19(19) . . ?
C11 C12 C14 111.8(2) . . ?
C13 C12 C11 112.4(2) . . ?
C13 C12 C14 110.9(2) . . ?
C7 C15 C16 110.78(19) . . ?
C7 C15 C17 112.13(18) . . ?
C17 C15 C16 109.35(18) . . ?
C23 C18 N1 118.27(15) . . ?
C27 C18 N1 120.28(16) . . ?
C27 C18 C23 121.37(16) . . ?
C21 C20 C27 121.25(18) . . ?
C20 C21 C22 120.17(18) . . ?
C21 C22 C23 120.92(18) . . ?
C18 C23 C24 121.08(16) . . ?
C22 C23 C18 118.08(17) . . ?
C22 C23 C24 120.83(17) . . ?
C23 C24 C25 112.84(16) . . ?
C26 C24 C23 111.43(17) . . ?
C26 C24 C25 110.43(18) . . ?
C18 C27 C28 123.23(16) . . ?
C20 C27 C18 118.20(17) . . ?
C20 C27 C28 118.57(17) . . ?
C27 C28 C29 111.25(17) . . ?
C27 C28 C30 111.12(17) . . ?
C29 C28 C30 109.95(17) . . ?
N3 C31 Ga1 117.77(14) . . ?
N3 C31 C32 120.22(17) . . ?
C32 C31 Ga1 121.78(14) . . ?
C33 C32 C31 120.43(19) . . ?
C34 C33 C32 118.8(2) . . ?
C35 C34 C33 117.71(19) . . ?
N3 C35 C34 124.7(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.841 -0.341 0.000 529.8 122.2 ?
2 0.223 0.410 0.685 23.5 0.0 ?
3 0.460 0.065 0.335 15.7 0.0 ?
4 0.540 0.935 0.665 15.7 0.0 ?
5 0.777 0.590 0.315 23.5 0.0 ?

_olex2_exptl_crystal_mounting_method 
'on a glass microloop covered with perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
