# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ch_613m
_audit_block_doi                 10.5517/ccdc.csd.cc29fz3v

_database_code_depnum_ccdc_archive 'CCDC 2128587'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70.86 H70.86 Al F15 Ga2 N4'
_chemical_formula_weight         1429.94

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.4212(7)
_cell_length_b                   13.8477(7)
_cell_length_c                   17.6750(9)
_cell_angle_alpha                93.742(3)
_cell_angle_beta                 90.471(3)
_cell_angle_gamma                94.259(3)
_cell_volume                     3268.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.42

_exptl_crystal_description       tablet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    0.926
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            115956
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         28.706
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16571
_reflns_number_gt                11614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 An isopropyl group is disordered over two positions. Its bond lengths and
 angles were restrained to be equal (SADI) and RIGU restraints were applied to
 its atoms' displacement parameters. Due to their close proximity C35 and C35'
 were refined with common displacement parameters (EADP). A benzene molecule is
 strongly disordered over a centre of inverion. Two alternate positions could be
 identified of which one is on the centre of inversion. The local symmetry of
 these positions were ignored in the refinement (negative PART). The bond
 lengths and angles of all solvent molecule were restrained to be equal (SADI)
 and the atoms were restrained to lie on a common plane (FLAT). RIGU restraints
 were applied to the anisotropic displacment parameters. Additionally, for
 residue 3 ISOR restraints were used.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+13.6906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16571
_refine_ls_number_parameters     947
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.144
_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 0.57789(3) 0.73241(3) 0.22241(2) 0.02267(10) Uani 1 1 d . . . . .
Ga2 Ga 0.73735(3) 0.75614(3) 0.30919(2) 0.02476(10) Uani 1 1 d . . . . .
Al1 Al 0.41715(9) 0.64700(9) 0.26873(7) 0.0237(2) Uani 1 1 d . . . . .
F42 F 0.2566(2) 0.6707(2) 0.40805(16) 0.0485(7) Uani 1 1 d . . . . .
F43 F 0.2813(2) 0.6658(3) 0.55831(17) 0.0601(9) Uani 1 1 d . . . . .
F44 F 0.4586(2) 0.6263(2) 0.61782(15) 0.0472(7) Uani 1 1 d . . . . .
F45 F 0.61454(19) 0.5942(2) 0.52348(14) 0.0373(6) Uani 1 1 d . . . . .
F46 F 0.59369(18) 0.6009(2) 0.37522(13) 0.0352(6) Uani 1 1 d . . . . .
F52 F 0.4405(2) 0.5648(2) 0.10001(15) 0.0447(7) Uani 1 1 d . . . . .
F53 F 0.3873(2) 0.3929(2) 0.02737(16) 0.0511(8) Uani 1 1 d . . . . .
F54 F 0.3074(2) 0.24320(19) 0.10580(17) 0.0503(7) Uani 1 1 d . . . . .
F55 F 0.2875(3) 0.2676(2) 0.25813(17) 0.0590(9) Uani 1 1 d . . . . .
F56 F 0.3352(2) 0.4400(2) 0.33094(15) 0.0505(8) Uani 1 1 d . . . . .
F62 F 0.22545(19) 0.60239(19) 0.14947(15) 0.0394(6) Uani 1 1 d . . . . .
F63 F 0.0682(2) 0.7025(2) 0.12679(16) 0.0477(7) Uani 1 1 d . . . . .
F64 F 0.0449(2) 0.8713(2) 0.20896(16) 0.0495(8) Uani 1 1 d . . . . .
F65 F 0.1867(2) 0.9418(2) 0.31373(16) 0.0494(7) Uani 1 1 d . . . . .
F66 F 0.34681(19) 0.84161(19) 0.33742(14) 0.0375(6) Uani 1 1 d . . . . .
N1 N 0.6775(2) 0.6584(2) 0.16533(18) 0.0236(7) Uani 1 1 d . . . . .
N2 N 0.5830(2) 0.8394(2) 0.15526(18) 0.0240(7) Uani 1 1 d . . . . .
N3 N 0.8230(2) 0.6464(2) 0.28852(18) 0.0261(7) Uani 1 1 d . . . . .
N4 N 0.8335(2) 0.8327(2) 0.37657(18) 0.0263(7) Uani 1 1 d . . . . .
C1 C 0.7425(3) 0.6991(3) 0.1197(2) 0.0262(8) Uani 1 1 d . U . . .
C2 C 0.7389(3) 0.7973(3) 0.1010(2) 0.0283(8) Uani 1 1 d . U . . .
H2 H 0.795883 0.823410 0.075619 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6643(3) 0.8607(3) 0.1143(2) 0.0272(8) Uani 1 1 d . U . . .
C4 C 0.8260(3) 0.6462(3) 0.0837(3) 0.0345(10) Uani 1 1 d . U . . .
H4A H 0.799780 0.581867 0.062988 0.052 Uiso 1 1 calc R U . . .
H4B H 0.877839 0.639163 0.121870 0.052 Uiso 1 1 calc R U . . .
H4C H 0.854766 0.683252 0.042663 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6766(3) 0.9569(3) 0.0794(3) 0.0360(10) Uani 1 1 d . U . . .
H5A H 0.737946 0.960089 0.049633 0.054 Uiso 1 1 calc R U . . .
H5B H 0.680882 1.009300 0.119545 0.054 Uiso 1 1 calc R U . . .
H5C H 0.619123 0.963917 0.046204 0.054 Uiso 1 1 calc R U . . .
C6 C 0.9191(3) 0.6507(3) 0.3108(2) 0.0304(9) Uani 1 1 d . U . . .
C7 C 0.9645(3) 0.7253(3) 0.3593(3) 0.0334(9) Uani 1 1 d . . . . .
H7 H 1.032950 0.719554 0.371115 0.040 Uiso 1 1 calc R U . . .
C8 C 0.9240(3) 0.8057(3) 0.3923(2) 0.0312(9) Uani 1 1 d . . . . .
C9 C 0.9875(3) 0.5746(4) 0.2833(3) 0.0397(11) Uani 1 1 d . . . . .
H9A H 0.990564 0.572291 0.227797 0.060 Uiso 1 1 calc R U . . .
H9B H 0.961782 0.511084 0.299236 0.060 Uiso 1 1 calc R U . . .
H9C H 1.054632 0.590814 0.304823 0.060 Uiso 1 1 calc R U . . .
C10 C 0.9934(3) 0.8716(3) 0.4460(3) 0.0405(11) Uani 1 1 d . . . . .
H10A H 1.026102 0.923612 0.417977 0.061 Uiso 1 1 calc R U . . .
H10B H 1.044202 0.833397 0.467229 0.061 Uiso 1 1 calc R U . . .
H10C H 0.954278 0.899955 0.487261 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6870(3) 0.5654(3) 0.1997(2) 0.0252(8) Uani 1 1 d . . . . .
H11 H 0.633159 0.561991 0.238445 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7849(3) 0.5561(3) 0.2446(2) 0.0240(8) Uani 1 1 d . . . . .
H12 H 0.837286 0.537529 0.207604 0.029 Uiso 1 1 calc R U . . .
C13 C 0.7638(3) 0.4719(3) 0.2959(2) 0.0296(9) Uani 1 1 d . . . . .
H13A H 0.823471 0.465255 0.327902 0.036 Uiso 1 1 calc R U . . .
H13B H 0.707765 0.486408 0.329916 0.036 Uiso 1 1 calc R U . . .
C14 C 0.7373(3) 0.3767(3) 0.2495(3) 0.0343(9) Uani 1 1 d . . . . .
H14A H 0.719847 0.324798 0.284092 0.041 Uiso 1 1 calc R U . . .
H14B H 0.796119 0.358261 0.219931 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6494(3) 0.3854(3) 0.1953(3) 0.0349(10) Uani 1 1 d . . . . .
H15A H 0.587807 0.391973 0.225081 0.042 Uiso 1 1 calc R U . . .
H15B H 0.639627 0.325448 0.161630 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6665(3) 0.4728(3) 0.1470(2) 0.0294(9) Uani 1 1 d . . . . .
H16A H 0.606649 0.478768 0.114966 0.035 Uiso 1 1 calc R U . . .
H16B H 0.724076 0.463877 0.113307 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4989(3) 0.8987(3) 0.1520(2) 0.0251(8) Uani 1 1 d . . . . .
C18 C 0.4903(3) 0.9776(3) 0.2038(3) 0.0300(9) Uani 1 1 d . . . . .
C19 C 0.4053(3) 1.0296(3) 0.2015(3) 0.0366(10) Uani 1 1 d . . . . .
H19 H 0.398540 1.083295 0.236820 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3307(3) 1.0033(3) 0.1479(3) 0.0355(10) Uani 1 1 d . . . . .
H20 H 0.272732 1.038615 0.147024 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3400(3) 0.9263(3) 0.0959(2) 0.0326(9) Uani 1 1 d . . . . .
H21 H 0.288587 0.909741 0.059039 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4238(3) 0.8720(3) 0.0962(2) 0.0273(8) Uani 1 1 d . . . . .
C23 C 0.5710(3) 1.0088(3) 0.2637(3) 0.0368(10) Uani 1 1 d . . . . .
H23 H 0.632887 0.977235 0.247967 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5419(4) 0.9739(4) 0.3418(3) 0.0438(12) Uani 1 1 d . . . . .
H24A H 0.532201 0.902937 0.338574 0.066 Uiso 1 1 calc R U . . .
H24B H 0.479672 1.001455 0.357922 0.066 Uiso 1 1 calc R U . . .
H24C H 0.595176 0.995163 0.378749 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5965(4) 1.1187(4) 0.2687(4) 0.0532(15) Uani 1 1 d . . . . .
H25A H 0.615015 1.139656 0.218512 0.080 Uiso 1 1 calc R U . . .
H25B H 0.652626 1.135032 0.304265 0.080 Uiso 1 1 calc R U . . .
H25C H 0.538265 1.151828 0.286685 0.080 Uiso 1 1 calc R U . . .
C26 C 0.4337(3) 0.7885(3) 0.0374(3) 0.0349(10) Uani 1 1 d . . . . .
H26 H 0.475012 0.740709 0.060691 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4856(5) 0.8193(5) -0.0327(3) 0.0674(19) Uani 1 1 d . . . . .
H27A H 0.485317 0.763794 -0.070051 0.101 Uiso 1 1 calc R U . . .
H27B H 0.554720 0.842930 -0.019944 0.101 Uiso 1 1 calc R U . . .
H27C H 0.450689 0.871244 -0.053876 0.101 Uiso 1 1 calc R U . . .
C28 C 0.3340(5) 0.7360(5) 0.0143(4) 0.075(2) Uani 1 1 d . . . . .
H28A H 0.301456 0.771977 -0.023655 0.112 Uiso 1 1 calc R U . . .
H28B H 0.291331 0.731533 0.058922 0.112 Uiso 1 1 calc R U . . .
H28C H 0.344547 0.670607 -0.007168 0.112 Uiso 1 1 calc R U . . .
C29 C 0.8041(3) 0.9250(3) 0.4088(2) 0.0308(9) Uani 1 1 d . . . . .
C30 C 0.7430(3) 0.9261(4) 0.4734(3) 0.0406(11) Uani 1 1 d . . . . .
C31 C 0.7193(4) 1.0168(4) 0.5044(3) 0.0497(14) Uani 1 1 d . . . . .
H31 H 0.679138 1.020178 0.548386 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7522(4) 1.1007(4) 0.4732(3) 0.0487(14) Uani 1 1 d . . . . .
H32 H 0.734768 1.161321 0.495510 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8112(3) 1.0979(3) 0.4091(3) 0.0397(11) Uani 1 1 d . . . . .
H33 H 0.832468 1.156730 0.387305 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8397(3) 1.0099(3) 0.3761(2) 0.0319(9) Uani 1 1 d . . . . .
C35 C 0.7100(6) 0.8276(6) 0.5112(4) 0.0348(17) Uani 0.715(6) 1 d D . P A 1
H35 H 0.689930 0.778243 0.468967 0.042 Uiso 0.715(6) 1 calc R U P A 1
C36 C 0.7925(6) 0.7856(7) 0.5576(4) 0.057(2) Uani 0.715(6) 1 d D . P A 1
H36A H 0.847935 0.770045 0.524321 0.085 Uiso 0.715(6) 1 calc R U P A 1
H36B H 0.765224 0.726523 0.580028 0.085 Uiso 0.715(6) 1 calc R U P A 1
H36C H 0.816864 0.833556 0.598087 0.085 Uiso 0.715(6) 1 calc R U P A 1
C37 C 0.6189(6) 0.8366(6) 0.5623(5) 0.055(2) Uani 0.715(6) 1 d D . P A 1
H37A H 0.563036 0.857107 0.532788 0.082 Uiso 0.715(6) 1 calc R U P A 1
H37B H 0.635635 0.884885 0.604425 0.082 Uiso 0.715(6) 1 calc R U P A 1
H37C H 0.599986 0.773673 0.582433 0.082 Uiso 0.715(6) 1 calc R U P A 1
C35' C 0.6877(12) 0.8550(19) 0.5032(10) 0.0348(17) Uani 0.285(6) 1 d D . P A 2
H35' H 0.703285 0.793459 0.474484 0.042 Uiso 0.285(6) 1 calc R U P A 2
C36' C 0.7269(13) 0.8490(13) 0.5847(8) 0.040(4) Uani 0.285(6) 1 d D . P A 2
H36D H 0.799992 0.849530 0.584478 0.061 Uiso 0.285(6) 1 calc R U P A 2
H36E H 0.698831 0.788807 0.605046 0.061 Uiso 0.285(6) 1 calc R U P A 2
H36F H 0.706945 0.904732 0.616496 0.061 Uiso 0.285(6) 1 calc R U P A 2
C37' C 0.5735(10) 0.8552(11) 0.5045(8) 0.031(3) Uani 0.285(6) 1 d D . P A 2
H37D H 0.547042 0.848827 0.452414 0.047 Uiso 0.285(6) 1 calc R U P A 2
H37E H 0.554614 0.916296 0.529586 0.047 Uiso 0.285(6) 1 calc R U P A 2
H37F H 0.545757 0.800694 0.532324 0.047 Uiso 0.285(6) 1 calc R U P A 2
C38 C 0.9081(3) 1.0075(3) 0.3078(2) 0.0314(9) Uani 1 1 d . . . . .
H38 H 0.939799 0.944282 0.305688 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9921(4) 1.0890(4) 0.3136(3) 0.0460(12) Uani 1 1 d . . . . .
H39A H 1.039724 1.078408 0.272712 0.069 Uiso 1 1 calc R U . . .
H39B H 1.026623 1.088997 0.362715 0.069 Uiso 1 1 calc R U . . .
H39C H 0.963730 1.151566 0.309180 0.069 Uiso 1 1 calc R U . . .
C40 C 0.8487(3) 1.0116(4) 0.2340(3) 0.0408(11) Uani 1 1 d . . . . .
H40A H 0.894331 1.010090 0.191067 0.061 Uiso 1 1 calc R U . . .
H40B H 0.814317 1.071746 0.235484 0.061 Uiso 1 1 calc R U . . .
H40C H 0.799323 0.955765 0.228307 0.061 Uiso 1 1 calc R U . . .
C41 C 0.4253(3) 0.6383(3) 0.3832(2) 0.0264(8) Uani 1 1 d . . . . .
C42 C 0.3482(3) 0.6523(3) 0.4337(3) 0.0338(9) Uani 1 1 d . . . . .
C43 C 0.3580(4) 0.6492(4) 0.5116(3) 0.0391(11) Uani 1 1 d . . . . .
C44 C 0.4475(4) 0.6288(3) 0.5421(2) 0.0349(10) Uani 1 1 d . . . . .
C45 C 0.5256(3) 0.6133(3) 0.4951(2) 0.0298(9) Uani 1 1 d . . . . .
C46 C 0.5123(3) 0.6185(3) 0.4178(2) 0.0266(8) Uani 1 1 d . . . . .
C51 C 0.3934(3) 0.5101(3) 0.2194(2) 0.0271(8) Uani 1 1 d . . . . .
C52 C 0.4041(3) 0.4917(3) 0.1423(2) 0.0311(9) Uani 1 1 d . . . . .
C53 C 0.3768(3) 0.4048(3) 0.1027(2) 0.0347(10) Uani 1 1 d . . . . .
C54 C 0.3372(4) 0.3285(3) 0.1424(3) 0.0367(10) Uani 1 1 d . . . . .
C55 C 0.3273(4) 0.3418(3) 0.2199(3) 0.0383(10) Uani 1 1 d . . . . .
C56 C 0.3538(3) 0.4315(3) 0.2563(2) 0.0327(9) Uani 1 1 d . . . . .
C61 C 0.2959(3) 0.7185(3) 0.2450(2) 0.0263(8) Uani 1 1 d . . . . .
C62 C 0.2209(3) 0.6880(3) 0.1923(2) 0.0279(8) Uani 1 1 d . . . . .
C63 C 0.1385(3) 0.7372(4) 0.1794(2) 0.0344(10) Uani 1 1 d . . . . .
C64 C 0.1258(3) 0.8225(3) 0.2199(3) 0.0350(10) Uani 1 1 d . . . . .
C65 C 0.1977(3) 0.8578(4) 0.2734(2) 0.0348(10) Uani 1 1 d . . . . .
C66 C 0.2791(3) 0.8054(3) 0.2835(2) 0.0304(9) Uani 1 1 d . . . . .
C1_1 C 0.0550(5) 0.3086(5) 0.1753(4) 0.0683(18) Uani 1 1 d . . . . .
H1_1 H 0.093916 0.284810 0.214193 0.082 Uiso 1 1 calc R U . . .
C2_1 C -0.0271(5) 0.2527(5) 0.1447(4) 0.0696(18) Uani 1 1 d . . . . .
H2_1 H -0.044157 0.189966 0.161573 0.084 Uiso 1 1 calc R U . . .
C3_1 C -0.0834(5) 0.2888(5) 0.0897(4) 0.0633(16) Uani 1 1 d . . . . .
H3_1 H -0.139516 0.250502 0.068106 0.076 Uiso 1 1 calc R U . . .
C4_1 C -0.0600(5) 0.3790(5) 0.0655(3) 0.0613(17) Uani 1 1 d . . . . .
H4_1 H -0.100257 0.403786 0.027892 0.074 Uiso 1 1 calc R U . . .
C5_1 C 0.0225(5) 0.4346(5) 0.0956(3) 0.0610(16) Uani 1 1 d . . . . .
H5_1 H 0.038862 0.497541 0.078848 0.073 Uiso 1 1 calc R U . . .
C6_1 C 0.0801(5) 0.3991(4) 0.1493(4) 0.0609(16) Uani 1 1 d . . . . .
H6_1 H 0.137790 0.436536 0.168946 0.073 Uiso 1 1 calc R U . . .
C1_2 C 0.0644(4) 0.9810(5) 0.0575(3) 0.0565(16) Uani 1 1 d . . . . .
H1_2 H 0.108492 0.967946 0.097243 0.068 Uiso 1 1 calc R U . . .
C2_2 C 0.0691(4) 1.0714(5) 0.0295(3) 0.0542(14) Uani 1 1 d . . . . .
H2_2 H 0.116683 1.120958 0.049487 0.065 Uiso 1 1 calc R U . . .
C3_2 C 0.0037(4) 1.0899(5) -0.0283(4) 0.0587(16) Uani 1 1 d . . . . .
H3_2 H 0.006495 1.152504 -0.047637 0.070 Uiso 1 1 calc R U . . .
C1_3 C 0.0438(15) 0.391(2) 0.4378(12) 0.146(11) Uani 0.358(3) 1 d D U P A -1
H1_3 H 0.061872 0.336568 0.406989 0.175 Uiso 0.358(3) 1 calc R U P A -1
C2_3 C -0.0529(13) 0.3974(17) 0.4599(11) 0.095(8) Uani 0.358(3) 1 d D U P A -1
H2_3 H -0.102114 0.346654 0.445122 0.114 Uiso 0.358(3) 1 calc R U P A -1
C3_3 C -0.0783(17) 0.476(2) 0.5027(18) 0.107(9) Uani 0.358(3) 1 d D U P A -1
H3_3 H -0.145046 0.479211 0.519448 0.129 Uiso 0.358(3) 1 calc R U P A -1
C4_3 C -0.009(2) 0.5490(18) 0.5217(14) 0.161(14) Uani 0.358(3) 1 d D U P A -1
H4_3 H -0.028472 0.605848 0.549015 0.194 Uiso 0.358(3) 1 calc R U P A -1
C5_3 C 0.087(2) 0.542(3) 0.502(3) 0.204(19) Uani 0.358(3) 1 d D U P A -1
H5_3 H 0.136417 0.592558 0.518297 0.245 Uiso 0.358(3) 1 calc R U P A -1
C6_3 C 0.1143(17) 0.463(3) 0.460(2) 0.218(19) Uani 0.358(3) 1 d D U P A -1
H6_3 H 0.182028 0.458747 0.445931 0.262 Uiso 0.358(3) 1 calc R U P A -1
C1_4 C 0.0200(13) 0.3588(16) 0.3469(11) 0.080(7) Uani 0.285(6) 1 d D . P A -2
H1_4 H -0.007595 0.343367 0.297570 0.096 Uiso 0.285(6) 1 calc R U P A -2
C2_4 C -0.0394(12) 0.3548(16) 0.4085(13) 0.080(7) Uani 0.285(6) 1 d D . P A -2
H2_4 H -0.108874 0.337450 0.401850 0.096 Uiso 0.285(6) 1 calc R U P A -2
C3_4 C -0.0009(15) 0.375(2) 0.4793(12) 0.098(9) Uani 0.285(6) 1 d D . P A -2
H3_4 H -0.042932 0.371979 0.522231 0.117 Uiso 0.285(6) 1 calc R U P A -2
C4_4 C 0.0990(16) 0.401(3) 0.4884(11) 0.130(16) Uani 0.285(6) 1 d D . P A -2
H4_4 H 0.126316 0.419082 0.537448 0.156 Uiso 0.285(6) 1 calc R U P A -2
C5_4 C 0.1585(12) 0.401(2) 0.4274(11) 0.087(9) Uani 0.285(6) 1 d D . P A -2
H5_4 H 0.228746 0.411838 0.434320 0.104 Uiso 0.285(6) 1 calc R U P A -2
C6_4 C 0.1195(13) 0.385(2) 0.3561(10) 0.083(8) Uani 0.285(6) 1 d D . P A -2
H6_4 H 0.161077 0.391826 0.313208 0.099 Uiso 0.285(6) 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 N2 1.956(3) . ?
Ga1 N1 1.986(3) . ?
Ga1 Al1 2.5494(13) . ?
Ga1 Ga2 2.6109(6) . ?
Ga2 N4 1.953(3) . ?
Ga2 N3 1.990(3) . ?
Al1 C61 2.022(4) . ?
Al1 C51 2.036(4) . ?
Al1 C41 2.037(4) . ?
F42 C42 1.355(5) . ?
F43 C43 1.349(5) . ?
F44 C44 1.349(5) . ?
F45 C45 1.342(5) . ?
F46 C46 1.360(5) . ?
F52 C52 1.362(5) . ?
F53 C53 1.340(5) . ?
F54 C54 1.342(5) . ?
F55 C55 1.347(5) . ?
F56 C56 1.344(5) . ?
F62 C62 1.369(5) . ?
F63 C63 1.358(5) . ?
F64 C64 1.340(5) . ?
F65 C65 1.343(5) . ?
F66 C66 1.357(5) . ?
N1 C1 1.314(5) . ?
N1 C11 1.473(5) . ?
N2 C3 1.340(5) . ?
N2 C17 1.447(5) . ?
N3 C6 1.342(5) . ?
N3 C12 1.483(5) . ?
N4 C8 1.330(5) . ?
N4 C29 1.449(5) . ?
C1 C2 1.425(6) . ?
C1 C4 1.506(6) . ?
C2 C3 1.391(6) . ?
C3 C5 1.502(6) . ?
C6 C7 1.398(6) . ?
C6 C9 1.509(6) . ?
C7 C8 1.373(6) . ?
C8 C10 1.533(6) . ?
C11 C16 1.542(5) . ?
C11 C12 1.547(5) . ?
C12 C13 1.536(6) . ?
C13 C14 1.524(6) . ?
C14 C15 1.530(6) . ?
C15 C16 1.531(6) . ?
C17 C18 1.392(6) . ?
C17 C22 1.415(5) . ?
C18 C19 1.395(6) . ?
C18 C23 1.528(6) . ?
C19 C20 1.385(6) . ?
C20 C21 1.374(7) . ?
C21 C22 1.399(6) . ?
C22 C26 1.518(6) . ?
C23 C25 1.532(7) . ?
C23 C24 1.536(7) . ?
C26 C27 1.497(7) . ?
C26 C28 1.515(7) . ?
C29 C34 1.398(6) . ?
C29 C30 1.411(6) . ?
C30 C35' 1.33(2) . ?
C30 C31 1.398(7) . ?
C30 C35 1.592(10) . ?
C31 C32 1.363(8) . ?
C32 C33 1.388(7) . ?
C33 C34 1.397(6) . ?
C34 C38 1.522(6) . ?
C35 C37 1.534(8) . ?
C35 C36 1.544(9) . ?
C35' C37' 1.534(14) . ?
C35' C36' 1.539(14) . ?
C38 C40 1.530(6) . ?
C38 C39 1.533(6) . ?
C41 C46 1.368(6) . ?
C41 C42 1.388(6) . ?
C42 C43 1.385(6) . ?
C43 C44 1.369(7) . ?
C44 C45 1.363(6) . ?
C45 C46 1.383(6) . ?
C51 C52 1.380(6) . ?
C51 C56 1.381(6) . ?
C52 C53 1.376(6) . ?
C53 C54 1.383(7) . ?
C54 C55 1.378(7) . ?
C55 C56 1.382(6) . ?
C61 C66 1.378(6) . ?
C61 C62 1.388(5) . ?
C62 C63 1.368(6) . ?
C63 C64 1.363(7) . ?
C64 C65 1.386(6) . ?
C65 C66 1.372(6) . ?
C1_1 C6_1 1.383(8) . ?
C1_1 C2_1 1.383(9) . ?
C2_1 C3_1 1.369(9) . ?
C3_1 C4_1 1.363(9) . ?
C4_1 C5_1 1.382(9) . ?
C5_1 C6_1 1.357(9) . ?
C1_2 C3_2 1.364(8) 2_575 ?
C1_2 C2_2 1.373(8) . ?
C2_2 C3_2 1.390(8) . ?
C1_3 C6_3 1.362(14) . ?
C1_3 C2_3 1.366(13) . ?
C2_3 C3_3 1.348(14) . ?
C3_3 C4_3 1.346(14) . ?
C4_3 C5_3 1.353(14) . ?
C5_3 C6_3 1.353(14) . ?
C1_4 C2_4 1.356(13) . ?
C1_4 C6_4 1.363(13) . ?
C2_4 C3_4 1.355(14) . ?
C3_4 C4_4 1.367(14) . ?
C4_4 C5_4 1.347(14) . ?
C5_4 C6_4 1.359(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 95.02(14) . . ?
N2 Ga1 Al1 124.45(10) . . ?
N1 Ga1 Al1 120.83(10) . . ?
N2 Ga1 Ga2 107.40(9) . . ?
N1 Ga1 Ga2 76.25(9) . . ?
Al1 Ga1 Ga2 120.67(3) . . ?
N4 Ga2 N3 95.50(14) . . ?
N4 Ga2 Ga1 153.61(10) . . ?
N3 Ga2 Ga1 109.87(9) . . ?
C61 Al1 C51 107.01(17) . . ?
C61 Al1 C41 108.03(17) . . ?
C51 Al1 C41 108.40(17) . . ?
C61 Al1 Ga1 112.01(12) . . ?
C51 Al1 Ga1 111.53(13) . . ?
C41 Al1 Ga1 109.71(12) . . ?
C1 N1 C11 125.3(3) . . ?
C1 N1 Ga1 122.8(3) . . ?
C11 N1 Ga1 109.2(2) . . ?
C3 N2 C17 119.6(3) . . ?
C3 N2 Ga1 121.1(3) . . ?
C17 N2 Ga1 119.3(2) . . ?
C6 N3 C12 116.0(3) . . ?
C6 N3 Ga2 122.4(3) . . ?
C12 N3 Ga2 121.5(2) . . ?
C8 N4 C29 119.2(3) . . ?
C8 N4 Ga2 123.6(3) . . ?
C29 N4 Ga2 117.2(2) . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 C4 123.0(4) . . ?
C2 C1 C4 115.2(4) . . ?
C3 C2 C1 129.7(4) . . ?
N2 C3 C2 123.3(4) . . ?
N2 C3 C5 119.4(4) . . ?
C2 C3 C5 117.2(4) . . ?
N3 C6 C7 123.8(4) . . ?
N3 C6 C9 121.5(4) . . ?
C7 C6 C9 114.7(4) . . ?
C8 C7 C6 129.0(4) . . ?
N4 C8 C7 124.8(4) . . ?
N4 C8 C10 119.1(4) . . ?
C7 C8 C10 115.9(4) . . ?
N1 C11 C16 116.4(3) . . ?
N1 C11 C12 116.2(3) . . ?
C16 C11 C12 108.2(3) . . ?
N3 C12 C13 111.8(3) . . ?
N3 C12 C11 114.2(3) . . ?
C13 C12 C11 106.3(3) . . ?
C14 C13 C12 111.3(3) . . ?
C13 C14 C15 111.3(4) . . ?
C14 C15 C16 111.9(4) . . ?
C15 C16 C11 109.0(3) . . ?
C18 C17 C22 120.9(4) . . ?
C18 C17 N2 121.0(3) . . ?
C22 C17 N2 118.1(3) . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 C23 121.9(4) . . ?
C19 C18 C23 118.8(4) . . ?
C20 C19 C18 120.3(4) . . ?
C21 C20 C19 120.4(4) . . ?
C20 C21 C22 121.2(4) . . ?
C21 C22 C17 117.9(4) . . ?
C21 C22 C26 120.5(4) . . ?
C17 C22 C26 121.6(4) . . ?
C18 C23 C25 112.0(4) . . ?
C18 C23 C24 111.7(4) . . ?
C25 C23 C24 110.6(4) . . ?
C27 C26 C28 108.4(4) . . ?
C27 C26 C22 113.0(4) . . ?
C28 C26 C22 112.7(4) . . ?
C34 C29 C30 122.5(4) . . ?
C34 C29 N4 118.8(4) . . ?
C30 C29 N4 118.7(4) . . ?
C35' C30 C31 111.1(10) . . ?
C35' C30 C29 130.7(10) . . ?
C31 C30 C29 117.0(5) . . ?
C31 C30 C35 122.6(5) . . ?
C29 C30 C35 120.3(5) . . ?
C32 C31 C30 121.7(5) . . ?
C31 C32 C33 120.3(5) . . ?
C32 C33 C34 121.1(5) . . ?
C33 C34 C29 117.4(4) . . ?
C33 C34 C38 120.9(4) . . ?
C29 C34 C38 121.7(4) . . ?
C37 C35 C36 107.7(6) . . ?
C37 C35 C30 112.7(6) . . ?
C36 C35 C30 115.1(6) . . ?
C30 C35' C37' 120.8(15) . . ?
C30 C35' C36' 106.7(15) . . ?
C37' C35' C36' 108.9(13) . . ?
C34 C38 C40 111.1(4) . . ?
C34 C38 C39 112.6(4) . . ?
C40 C38 C39 109.9(4) . . ?
C46 C41 C42 113.1(4) . . ?
C46 C41 Al1 120.9(3) . . ?
C42 C41 Al1 125.9(3) . . ?
F42 C42 C43 115.7(4) . . ?
F42 C42 C41 120.3(4) . . ?
C43 C42 C41 124.1(4) . . ?
F43 C43 C44 119.0(4) . . ?
F43 C43 C42 121.6(4) . . ?
C44 C43 C42 119.4(4) . . ?
F44 C44 C45 120.6(4) . . ?
F44 C44 C43 120.2(4) . . ?
C45 C44 C43 119.2(4) . . ?
F45 C45 C44 120.5(4) . . ?
F45 C45 C46 120.4(4) . . ?
C44 C45 C46 119.1(4) . . ?
F46 C46 C41 119.7(4) . . ?
F46 C46 C45 115.1(4) . . ?
C41 C46 C45 125.1(4) . . ?
C52 C51 C56 114.1(4) . . ?
C52 C51 Al1 121.2(3) . . ?
C56 C51 Al1 124.2(3) . . ?
F52 C52 C53 115.8(4) . . ?
F52 C52 C51 119.1(4) . . ?
C53 C52 C51 125.1(4) . . ?
F53 C53 C52 121.8(4) . . ?
F53 C53 C54 119.9(4) . . ?
C52 C53 C54 118.3(4) . . ?
F54 C54 C55 120.6(4) . . ?
F54 C54 C53 120.3(4) . . ?
C55 C54 C53 119.1(4) . . ?
F55 C55 C54 118.8(4) . . ?
F55 C55 C56 121.2(4) . . ?
C54 C55 C56 119.9(4) . . ?
F56 C56 C51 120.6(4) . . ?
F56 C56 C55 116.0(4) . . ?
C51 C56 C55 123.4(4) . . ?
C66 C61 C62 112.7(4) . . ?
C66 C61 Al1 120.9(3) . . ?
C62 C61 Al1 126.4(3) . . ?
C63 C62 F62 115.1(4) . . ?
C63 C62 C61 124.6(4) . . ?
F62 C62 C61 120.3(4) . . ?
F63 C63 C64 119.0(4) . . ?
F63 C63 C62 121.2(4) . . ?
C64 C63 C62 119.8(4) . . ?
F64 C64 C63 120.8(4) . . ?
F64 C64 C65 120.2(4) . . ?
C63 C64 C65 118.9(4) . . ?
F65 C65 C66 121.7(4) . . ?
F65 C65 C64 119.7(4) . . ?
C66 C65 C64 118.6(4) . . ?
F66 C66 C65 116.7(4) . . ?
F66 C66 C61 117.9(4) . . ?
C65 C66 C61 125.4(4) . . ?
C6_1 C1_1 C2_1 119.8(6) . . ?
C3_1 C2_1 C1_1 119.3(6) . . ?
C4_1 C3_1 C2_1 120.7(6) . . ?
C3_1 C4_1 C5_1 120.0(6) . . ?
C6_1 C5_1 C4_1 119.9(6) . . ?
C5_1 C6_1 C1_1 120.2(6) . . ?
C3_2 C1_2 C2_2 120.0(5) 2_575 . ?
C1_2 C2_2 C3_2 119.5(5) . . ?
C1_2 C3_2 C2_2 120.5(6) 2_575 . ?
C6_3 C1_3 C2_3 119.8(10) . . ?
C3_3 C2_3 C1_3 119.8(10) . . ?
C4_3 C3_3 C2_3 120.2(11) . . ?
C3_3 C4_3 C5_3 120.5(11) . . ?
C6_3 C5_3 C4_3 120.0(11) . . ?
C5_3 C6_3 C1_3 119.7(10) . . ?
C2_4 C1_4 C6_4 119.8(10) . . ?
C3_4 C2_4 C1_4 120.8(10) . . ?
C2_4 C3_4 C4_4 119.2(10) . . ?
C5_4 C4_4 C3_4 119.7(10) . . ?
C4_4 C5_4 C6_4 121.0(10) . . ?
C5_4 C6_4 C1_4 119.0(10) . . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_FO7447_6
_database_code_depnum_ccdc_archive 'CCDC 2129461'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C40 H58 Ga2 I2 N4), C6 H14'
_chemical_formula_sum            'C41.50 H61.50 Ga2 I2 N4'
_chemical_formula_weight         1009.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   9.3956(2)
_cell_length_b                   19.7798(4)
_cell_length_c                   24.2518(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.776(1)
_cell_angle_gamma                90
_cell_volume                     4504.86(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    23816
_cell_measurement_theta_min      2.224
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             2026
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    2.598
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23816
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10228
_reflns_number_gt                9051
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0485P)²+17.0988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10228
_refine_ls_number_parameters     503
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.097
_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
I1 I 0.24262(3) 0.83078(2) 0.73216(2) 0.03431(9) Uani 1 1 d . . . . .
I2 I 0.18524(3) 0.69037(2) 0.59583(2) 0.03639(9) Uani 1 1 d . . . . .
Ga1 Ga 0.42674(5) 0.73043(2) 0.73790(2) 0.02567(11) Uani 1 1 d . . . . .
Ga2 Ga 0.38991(5) 0.65029(2) 0.66113(2) 0.02436(11) Uani 1 1 d . . . . .
N1 N 0.5088(4) 0.72312(19) 0.81191(15) 0.0281(8) Uani 1 1 d . . . . .
N2 N 0.5879(4) 0.77610(19) 0.70332(14) 0.0263(7) Uani 1 1 d . . . . .
N3 N 0.5795(4) 0.66229(19) 0.62772(14) 0.0265(7) Uani 1 1 d . . . . .
N4 N 0.3847(4) 0.55267(18) 0.65662(14) 0.0252(7) Uani 1 1 d . . . . .
C1 C 0.4545(5) 0.6758(2) 0.85218(18) 0.0302(9) Uani 1 1 d . . . . .
C2 C 0.3359(5) 0.6921(2) 0.88360(18) 0.0312(9) Uani 1 1 d . . . . .
C3 C 0.2922(6) 0.6445(3) 0.9221(2) 0.0405(11) Uani 1 1 d . . . . .
H3 H 0.212725 0.654495 0.943922 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3609(6) 0.5834(3) 0.9293(2) 0.0405(11) Uani 1 1 d . . . . .
H4 H 0.328223 0.551852 0.955555 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4780(6) 0.5681(3) 0.8980(2) 0.0421(12) Uani 1 1 d . . . . .
H5 H 0.525423 0.526021 0.903142 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5258(6) 0.6133(3) 0.8596(2) 0.0412(12) Uani 1 1 d . . . . .
C7 C 0.2598(5) 0.7595(3) 0.87987(18) 0.0329(10) Uani 1 1 d D . . . .
H7 H 0.302607 0.785748 0.849274 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1015(5) 0.7524(3) 0.8664(3) 0.0487(13) Uani 1 1 d D . . . .
H8A H 0.057952 0.797344 0.863795 0.073 Uiso 1 1 calc R U . . .
H8B H 0.056604 0.726407 0.895510 0.073 Uiso 1 1 calc R U . . .
H8C H 0.087855 0.728813 0.831046 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2814(7) 0.8005(3) 0.9327(2) 0.0524(15) Uani 1 1 d D . . . .
H9A H 0.383479 0.807049 0.940307 0.079 Uiso 1 1 calc R U . . .
H9B H 0.239592 0.776226 0.963440 0.079 Uiso 1 1 calc R U . . .
H9C H 0.234938 0.844615 0.928170 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6690(12) 0.5925(6) 0.8312(5) 0.0532(14) Uani 0.656(12) 1 d D U P A 1
H10 H 0.698466 0.628582 0.804955 0.064 Uiso 0.656(12) 1 calc R U P A 1
C11 C 0.6283(15) 0.5272(6) 0.7993(4) 0.0535(15) Uani 0.656(12) 1 d D U P A 1
H11A H 0.698960 0.518347 0.771243 0.080 Uiso 0.656(12) 1 calc R U P A 1
H11B H 0.534182 0.532766 0.781296 0.080 Uiso 0.656(12) 1 calc R U P A 1
H11C H 0.626092 0.489066 0.825030 0.080 Uiso 0.656(12) 1 calc R U P A 1
C12 C 0.7919(10) 0.5745(6) 0.8704(4) 0.0545(15) Uani 0.656(12) 1 d D U P A 1
H12A H 0.766235 0.534875 0.892303 0.082 Uiso 0.656(12) 1 calc R U P A 1
H12B H 0.812430 0.612705 0.895093 0.082 Uiso 0.656(12) 1 calc R U P A 1
H12C H 0.876321 0.564115 0.849257 0.082 Uiso 0.656(12) 1 calc R U P A 1
C10A C 0.634(2) 0.5966(12) 0.8195(10) 0.0534(14) Uani 0.344(12) 1 d D U P A 2
H10A H 0.624493 0.633931 0.791828 0.064 Uiso 0.344(12) 1 calc R U P A 2
C11A C 0.636(3) 0.5354(12) 0.7850(8) 0.0534(15) Uani 0.344(12) 1 d D U P A 2
H11D H 0.617649 0.495611 0.807793 0.080 Uiso 0.344(12) 1 calc R U P A 2
H11E H 0.730140 0.530822 0.768743 0.080 Uiso 0.344(12) 1 calc R U P A 2
H11F H 0.563062 0.538866 0.755533 0.080 Uiso 0.344(12) 1 calc R U P A 2
C12A C 0.7784(17) 0.6086(11) 0.8457(7) 0.0541(15) Uani 0.344(12) 1 d D U P A 2
H12D H 0.777512 0.595914 0.884700 0.081 Uiso 0.344(12) 1 calc R U P A 2
H12E H 0.803109 0.656563 0.842471 0.081 Uiso 0.344(12) 1 calc R U P A 2
H12F H 0.849099 0.581211 0.826890 0.081 Uiso 0.344(12) 1 calc R U P A 2
C13 C 0.6288(5) 0.7583(2) 0.82592(18) 0.0313(9) Uani 1 1 d . . . . .
C14 C 0.7164(5) 0.7892(3) 0.78895(18) 0.0327(10) Uani 1 1 d . . . . .
H14 H 0.795392 0.812697 0.805156 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7070(5) 0.7914(2) 0.73033(18) 0.0295(9) Uani 1 1 d . . . . .
C16 C 0.8424(5) 0.8114(3) 0.7029(2) 0.0423(12) Uani 1 1 d . . . . .
H16A H 0.826597 0.811124 0.662729 0.063 Uiso 1 1 calc R U . . .
H16B H 0.917997 0.779147 0.713035 0.063 Uiso 1 1 calc R U . . .
H16C H 0.870778 0.856826 0.714954 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6727(6) 0.7630(3) 0.8861(2) 0.0461(13) Uani 1 1 d . . . . .
H17A H 0.755718 0.792747 0.890381 0.069 Uiso 1 1 calc R U . . .
H17B H 0.697112 0.717847 0.900052 0.069 Uiso 1 1 calc R U . . .
H17C H 0.593858 0.781442 0.906904 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5574(5) 0.7850(2) 0.64319(17) 0.0283(9) Uani 1 1 d . . . . .
H18 H 0.452149 0.778429 0.638580 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5838(5) 0.8563(2) 0.62184(18) 0.0332(10) Uani 1 1 d . . . . .
H19A H 0.687139 0.866143 0.623596 0.040 Uiso 1 1 calc R U . . .
H19B H 0.535353 0.889581 0.645295 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5270(6) 0.8624(3) 0.5621(2) 0.0429(12) Uani 1 1 d . . . . .
H20A H 0.422575 0.855625 0.560852 0.051 Uiso 1 1 calc R U . . .
H20B H 0.546787 0.908383 0.548086 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5969(6) 0.8103(3) 0.5258(2) 0.0423(12) Uani 1 1 d . . . . .
H21A H 0.700341 0.819478 0.524778 0.051 Uiso 1 1 calc R U . . .
H21B H 0.556754 0.814017 0.487690 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5734(5) 0.7385(2) 0.54715(18) 0.0334(10) Uani 1 1 d . . . . .
H22A H 0.625906 0.706346 0.524022 0.040 Uiso 1 1 calc R U . . .
H22B H 0.470872 0.727406 0.543403 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6226(5) 0.7294(2) 0.60758(18) 0.0302(9) Uani 1 1 d . . . . .
H23 H 0.728778 0.733025 0.610333 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6724(5) 0.6116(2) 0.63034(18) 0.0305(9) Uani 1 1 d . . . . .
C25 C 0.6388(5) 0.5456(2) 0.6480(2) 0.0329(10) Uani 1 1 d . . . . .
H25 H 0.718000 0.516552 0.654750 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5067(5) 0.5171(2) 0.65686(17) 0.0291(9) Uani 1 1 d . . . . .
C27 C 0.5021(6) 0.4425(3) 0.6698(2) 0.0397(11) Uani 1 1 d . . . . .
H27A H 0.432985 0.420202 0.644755 0.060 Uiso 1 1 calc R U . . .
H27B H 0.473749 0.436068 0.707997 0.060 Uiso 1 1 calc R U . . .
H27C H 0.596601 0.422741 0.665051 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8254(5) 0.6229(3) 0.6152(2) 0.0413(11) Uani 1 1 d . . . . .
H28A H 0.876042 0.579558 0.615731 0.062 Uiso 1 1 calc R U . . .
H28B H 0.871210 0.653779 0.641873 0.062 Uiso 1 1 calc R U . . .
H28C H 0.828102 0.642579 0.578170 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2509(4) 0.5161(2) 0.65175(18) 0.0258(8) Uani 1 1 d . . . . .
C30 C 0.2124(5) 0.4867(2) 0.60066(18) 0.0288(9) Uani 1 1 d . . . . .
C31 C 0.0863(5) 0.4492(2) 0.5979(2) 0.0330(10) Uani 1 1 d . . . . .
H31 H 0.058943 0.427661 0.564168 0.040 Uiso 1 1 calc R U . . .
C32 C 0.0004(5) 0.4425(2) 0.6428(2) 0.0338(10) Uani 1 1 d . . . . .
H32 H -0.084228 0.416307 0.639779 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0376(5) 0.4739(2) 0.6920(2) 0.0329(10) Uani 1 1 d . . . . .
H33 H -0.022963 0.470169 0.722528 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1640(5) 0.5113(2) 0.69741(19) 0.0298(9) Uani 1 1 d . . . . .
C35 C 0.2993(5) 0.4953(3) 0.54935(19) 0.0349(10) Uani 1 1 d . . . . .
H35 H 0.379234 0.527300 0.558310 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3636(7) 0.4286(3) 0.5296(2) 0.0498(14) Uani 1 1 d . . . . .
H36A H 0.287485 0.395261 0.523518 0.075 Uiso 1 1 calc R U . . .
H36B H 0.431813 0.411585 0.557710 0.075 Uiso 1 1 calc R U . . .
H36C H 0.412488 0.436182 0.495061 0.075 Uiso 1 1 calc R U . . .
C37 C 0.2093(7) 0.5254(3) 0.5017(2) 0.0481(13) Uani 1 1 d . . . . .
H37A H 0.270574 0.535516 0.470735 0.072 Uiso 1 1 calc R U . . .
H37B H 0.163821 0.567143 0.513953 0.072 Uiso 1 1 calc R U . . .
H37C H 0.135974 0.492860 0.489793 0.072 Uiso 1 1 calc R U . . .
C38 C 0.1981(6) 0.5475(3) 0.7509(2) 0.0412(12) Uani 1 1 d . . . . .
H38 H 0.296952 0.565928 0.748856 0.049 Uiso 1 1 calc R U . . .
C39 C 0.1953(9) 0.4999(4) 0.8002(3) 0.071(2) Uani 1 1 d . . . . .
H39A H 0.098745 0.482047 0.803865 0.106 Uiso 1 1 calc R U . . .
H39B H 0.223656 0.524642 0.833788 0.106 Uiso 1 1 calc R U . . .
H39C H 0.261554 0.462452 0.794666 0.106 Uiso 1 1 calc R U . . .
C40 C 0.0970(7) 0.6075(4) 0.7586(3) 0.0637(19) Uani 1 1 d . . . . .
H40A H 0.108485 0.639962 0.728470 0.096 Uiso 1 1 calc R U . . .
H40B H 0.119514 0.629652 0.793913 0.096 Uiso 1 1 calc R U . . .
H40C H -0.001562 0.591274 0.758159 0.096 Uiso 1 1 calc R U . . .
C1H C 0.0188(16) 0.6393(9) 1.0578(8) 0.089(5) Uani 0.5 1 d . U P B 1
H1HA H -0.041037 0.665003 1.082697 0.133 Uiso 0.5 1 calc R U P B 1
H1HB H 0.029427 0.664611 1.023461 0.133 Uiso 0.5 1 calc R U P B 1
H1HC H 0.112793 0.632004 1.075502 0.133 Uiso 0.5 1 calc R U P B 1
C2H C -0.0456(14) 0.5762(7) 1.0460(6) 0.064(3) Uani 0.5 1 d . U P B 1
H2HA H -0.144203 0.584962 1.032331 0.077 Uiso 0.5 1 calc R U P B 1
H2HB H -0.052146 0.551215 1.081213 0.077 Uiso 0.5 1 calc R U P B 1
C3H C 0.0207(12) 0.5317(6) 1.0068(5) 0.052(3) Uani 0.5 1 d . U P B 1
H3HA H 0.020824 0.557065 0.971574 0.063 Uiso 0.5 1 calc R U P B 1
H3HB H 0.121581 0.527863 1.019359 0.063 Uiso 0.5 1 calc R U P B 1


_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
I1 Ga1 2.6337(6) . ?
I2 Ga2 2.5779(6) . ?
Ga1 N1 1.937(4) . ?
Ga1 N2 1.972(4) . ?
Ga1 Ga2 2.4615(6) . ?
Ga2 N4 1.934(4) . ?
Ga2 N3 1.994(4) . ?
N1 C13 1.359(6) . ?
N1 C1 1.456(6) . ?
N2 C15 1.315(5) . ?
N2 C18 1.488(5) . ?
N3 C24 1.330(6) . ?
N3 C23 1.476(6) . ?
N4 C26 1.345(6) . ?
N4 C29 1.452(5) . ?
C1 C2 1.407(6) . ?
C1 C6 1.414(7) . ?
C2 C3 1.395(7) . ?
C2 C7 1.515(7) . ?
C3 C4 1.379(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(7) . ?
C5 H5 0.9500 . ?
C6 C10A 1.47(2) . ?
C6 C10 1.585(12) . ?
C7 C8 1.520(7) . ?
C7 C9 1.523(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.516(11) . ?
C10 C11 1.548(11) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10A C11A 1.473(15) . ?
C10A C12A 1.498(16) . ?
C10A H10A 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 C14 1.379(7) . ?
C13 C17 1.506(6) . ?
C14 C15 1.422(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.507(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.524(6) . ?
C18 C23 1.538(6) . ?
C18 H18 1.0000 . ?
C19 C20 1.532(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.520(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.534(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C25 1.414(7) . ?
C24 C28 1.511(6) . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.510(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.399(6) . ?
C29 C30 1.405(6) . ?
C30 C31 1.398(6) . ?
C30 C35 1.519(7) . ?
C31 C32 1.382(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(6) . ?
C33 H33 0.9500 . ?
C34 C38 1.507(6) . ?
C35 C37 1.532(7) . ?
C35 C36 1.535(7) . ?
C35 H35 1.0000 . ?
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 C39 1.522(8) . ?
C38 C40 1.536(9) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C1H C2H 1.41(2) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C2H C3H 1.450(17) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H C3H 1.35(3) 3_567 ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 98.00(15) . . ?
N1 Ga1 Ga2 134.07(12) . . ?
N2 Ga1 Ga2 93.74(10) . . ?
N1 Ga1 I1 110.32(11) . . ?
N2 Ga1 I1 98.28(11) . . ?
Ga2 Ga1 I1 111.63(2) . . ?
N4 Ga2 N3 96.73(15) . . ?
N4 Ga2 Ga1 133.49(11) . . ?
N3 Ga2 Ga1 97.14(10) . . ?
N4 Ga2 I2 104.78(10) . . ?
N3 Ga2 I2 111.87(11) . . ?
Ga1 Ga2 I2 110.57(2) . . ?
C13 N1 C1 117.8(4) . . ?
C13 N1 Ga1 119.8(3) . . ?
C1 N1 Ga1 122.1(3) . . ?
C15 N2 C18 126.6(4) . . ?
C15 N2 Ga1 123.1(3) . . ?
C18 N2 Ga1 110.1(3) . . ?
C24 N3 C23 120.5(4) . . ?
C24 N3 Ga2 119.0(3) . . ?
C23 N3 Ga2 120.0(3) . . ?
C26 N4 C29 118.3(4) . . ?
C26 N4 Ga2 120.1(3) . . ?
C29 N4 Ga2 121.5(3) . . ?
C2 C1 C6 120.7(4) . . ?
C2 C1 N1 121.1(4) . . ?
C6 C1 N1 118.2(4) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C7 119.1(4) . . ?
C1 C2 C7 123.3(4) . . ?
C4 C3 C2 122.0(5) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C10A 123.3(11) . . ?
C1 C6 C10A 116.7(11) . . ?
C5 C6 C10 115.1(6) . . ?
C1 C6 C10 125.2(6) . . ?
C2 C7 C8 112.8(4) . . ?
C2 C7 C9 111.6(4) . . ?
C8 C7 C9 109.5(4) . . ?
C2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 106.8(8) . . ?
C12 C10 C6 115.3(8) . . ?
C11 C10 C6 103.6(9) . . ?
C12 C10 H10 110.3 . . ?
C11 C10 H10 110.3 . . ?
C6 C10 H10 110.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C10A C11A 125.8(19) . . ?
C6 C10A C12A 108.7(14) . . ?
C11A C10A C12A 110.0(16) . . ?
C6 C10A H10A 103.2 . . ?
C11A C10A H10A 103.2 . . ?
C12A C10A H10A 103.2 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N1 C13 C14 124.9(4) . . ?
N1 C13 C17 118.3(4) . . ?
C14 C13 C17 116.8(4) . . ?
C13 C14 C15 130.1(4) . . ?
C13 C14 H14 115.0 . . ?
C15 C14 H14 115.0 . . ?
N2 C15 C14 121.1(4) . . ?
N2 C15 C16 123.9(4) . . ?
C14 C15 C16 115.0(4) . . ?
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 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 114.5(4) . . ?
N2 C18 C23 113.4(4) . . ?
C19 C18 C23 113.5(4) . . ?
N2 C18 H18 104.7 . . ?
C19 C18 H18 104.7 . . ?
C23 C18 H18 104.7 . . ?
C18 C19 C20 109.8(4) . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C19 110.5(4) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.4(4) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 113.0(4) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N3 C23 C22 110.1(4) . . ?
N3 C23 C18 109.8(3) . . ?
C22 C23 C18 109.8(4) . . ?
N3 C23 H23 109.0 . . ?
C22 C23 H23 109.0 . . ?
C18 C23 H23 109.0 . . ?
N3 C24 C25 123.9(4) . . ?
N3 C24 C28 120.4(4) . . ?
C25 C24 C28 115.7(4) . . ?
C26 C25 C24 129.2(4) . . ?
C26 C25 H25 115.4 . . ?
C24 C25 H25 115.4 . . ?
N4 C26 C25 123.7(4) . . ?
N4 C26 C27 118.9(4) . . ?
C25 C26 C27 117.4(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 122.0(4) . . ?
C34 C29 N4 119.6(4) . . ?
C30 C29 N4 118.4(4) . . ?
C31 C30 C29 117.2(4) . . ?
C31 C30 C35 119.8(4) . . ?
C29 C30 C35 123.1(4) . . ?
C32 C31 C30 121.8(4) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 118.4(4) . . ?
C29 C34 C38 122.4(4) . . ?
C33 C34 C38 119.2(4) . . ?
C30 C35 C37 111.3(4) . . ?
C30 C35 C36 112.6(4) . . ?
C37 C35 C36 108.2(4) . . ?
C30 C35 H35 108.2 . . ?
C37 C35 H35 108.2 . . ?
C36 C35 H35 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 111.9(5) . . ?
C34 C38 C40 110.8(5) . . ?
C39 C38 C40 110.9(5) . . ?
C34 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2H C1H H1HA 109.5 . . ?
C2H C1H H1HB 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
C2H C1H H1HC 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1H C2H C3H 118.7(11) . . ?
C1H C2H H2HA 107.7 . . ?
C3H C2H H2HA 107.7 . . ?
C1H C2H H2HB 107.7 . . ?
C3H C2H H2HB 107.7 . . ?
H2HA C2H H2HB 107.1 . . ?
C3H C3H C2H 126.6(14) 3_567 . ?
C3H C3H H3HA 105.7 3_567 . ?
C2H C3H H3HA 105.7 . . ?
C3H C3H H3HB 105.7 3_567 . ?
C2H C3H H3HB 105.7 . . ?
H3HA C3H H3HB 106.1 . . ?

_refine_diff_density_max         2.080
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_ch_631m
_audit_block_doi                 10.5517/ccdc.csd.cc29fz4w

_database_code_depnum_ccdc_archive 'CCDC 2128588'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H58 Cl2 Ga2 N4'
_chemical_formula_weight         805.24

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

_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                   8.8180(9)
_cell_length_b                   14.0432(15)
_cell_length_c                   16.3175(18)
_cell_angle_alpha                88.348(4)
_cell_angle_beta                 82.154(4)
_cell_angle_gamma                79.180(4)
_cell_volume                     1966.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9595
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      33.28

_exptl_crystal_description       tablet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    1.539
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            132428
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_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_reflns_theta_min         1.938
_diffrn_reflns_theta_max         33.619
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15414
_reflns_number_gt                13390
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The cyclohexyl ring is disordered over two positions. The displacement of the 
 smaller component could only be refined isotropically and EADP constraints had
 to be applied to displacement parameters of C11 and C11' to avoid correlations
 with the occupancy. In addition, one chlorine atom is disordered over two
 positions. The Cl--Ga bond lengths of both components were restrained to be
 equal (SADI).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+0.7836P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15414
_refine_ls_number_parameters     466
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_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 0.44092(2) 0.31173(2) 0.30789(2) 0.01128(3) Uani 1 1 d D . . . .
Ga2 Ga 0.54539(2) 0.13965(2) 0.30442(2) 0.01055(3) Uani 1 1 d . . . . .
Cl1 Cl 0.18671(4) 0.34583(2) 0.34908(4) 0.01910(10) Uani 0.946(2) 1 d D . P A 3
Cl1' Cl 0.1753(7) 0.3466(4) 0.3184(7) 0.01910(10) Uani 0.054(2) 1 d D . P A 3
Cl2 Cl 0.36154(3) 0.04866(2) 0.31327(2) 0.01912(5) Uani 1 1 d . . . . .
N1 N 0.55425(10) 0.34282(6) 0.39825(5) 0.01376(15) Uani 1 1 d . . . . .
N2 N 0.47856(10) 0.42004(6) 0.23738(5) 0.01217(14) Uani 1 1 d . . . . .
N3 N 0.60262(10) 0.13478(6) 0.41701(5) 0.01356(15) Uani 1 1 d . . . . .
N4 N 0.73705(10) 0.06362(6) 0.25012(5) 0.01176(14) Uani 1 1 d . . . . .
C1 C 0.67579(12) 0.38494(7) 0.37769(6) 0.01368(16) Uani 1 1 d . . . . .
C2 C 0.70674(12) 0.43082(7) 0.30041(6) 0.01385(16) Uani 1 1 d . . . . .
H2 H 0.806631 0.448103 0.288897 0.017 Uiso 1 1 calc R U . . .
C3 C 0.61016(11) 0.45412(7) 0.23878(6) 0.01251(16) Uani 1 1 d . . . . .
C4 C 0.79232(13) 0.38710(9) 0.43747(7) 0.0201(2) Uani 1 1 d . . . . .
H4A H 0.847516 0.321027 0.446277 0.030 Uiso 1 1 calc R U . . .
H4B H 0.737422 0.414276 0.490359 0.030 Uiso 1 1 calc R U . . .
H4C H 0.867408 0.427402 0.414436 0.030 Uiso 1 1 calc R U . . .
C5 C 0.65711(13) 0.52208(8) 0.17106(7) 0.01779(19) Uani 1 1 d . . . . .
H5A H 0.652109 0.494591 0.117189 0.027 Uiso 1 1 calc R U . . .
H5B H 0.763747 0.531092 0.174110 0.027 Uiso 1 1 calc R U . . .
H5C H 0.586052 0.584818 0.177808 0.027 Uiso 1 1 calc R U . . .
C6 C 0.73849(12) 0.08848(8) 0.43537(6) 0.01486(17) Uani 1 1 d . . . . .
C7 C 0.84365(12) 0.02584(8) 0.37866(7) 0.01746(19) Uani 1 1 d . . . . .
H7 H 0.926585 -0.014422 0.401635 0.021 Uiso 1 1 calc R U . . .
C8 C 0.84402(12) 0.01426(7) 0.29436(6) 0.01419(17) Uani 1 1 d . . . . .
C9 C 0.79544(14) 0.09745(9) 0.51753(7) 0.0212(2) Uani 1 1 d . . . . .
H9A H 0.908013 0.096080 0.508635 0.032 Uiso 1 1 calc R U . . .
H9B H 0.773179 0.043306 0.553517 0.032 Uiso 1 1 calc R U . . .
H9C H 0.742081 0.158795 0.543736 0.032 Uiso 1 1 calc R U . . .
C10 C 0.98017(13) -0.05706(8) 0.25188(7) 0.0202(2) Uani 1 1 d . . . . .
H10A H 0.992787 -0.043593 0.192323 0.030 Uiso 1 1 calc R U . . .
H10B H 0.960647 -0.123175 0.261464 0.030 Uiso 1 1 calc R U . . .
H10C H 1.075315 -0.050639 0.274327 0.030 Uiso 1 1 calc R U . . .
C11 C 0.52511(13) 0.29968(8) 0.48137(6) 0.0132(2) Uani 0.946(3) 1 d . . P B 1
H11 H 0.621876 0.292155 0.508403 0.016 Uiso 0.946(3) 1 calc R U P B 1
C12 C 0.48305(13) 0.19901(8) 0.47304(6) 0.0128(2) Uani 0.946(3) 1 d . . P B 1
H12 H 0.388562 0.211317 0.443871 0.015 Uiso 0.946(3) 1 calc R U P B 1
C14 C 0.29474(17) 0.22344(9) 0.60351(8) 0.0201(3) Uani 0.946(3) 1 d . . P B 1
H14A H 0.204556 0.233856 0.572091 0.024 Uiso 0.946(3) 1 calc R U P B 1
H14B H 0.263006 0.194615 0.657767 0.024 Uiso 0.946(3) 1 calc R U P B 1
C15 C 0.34192(18) 0.32033(10) 0.61670(8) 0.0207(3) Uani 0.946(3) 1 d . . P B 1
H15A H 0.252751 0.364578 0.647241 0.025 Uiso 0.946(3) 1 calc R U P B 1
H15B H 0.428593 0.310190 0.650589 0.025 Uiso 0.946(3) 1 calc R U P B 1
C11' C 0.450(3) 0.2996(15) 0.4674(13) 0.017(4) Uiso 0.054(3) 1 d . . P B 2
H11' H 0.359058 0.284517 0.443519 0.021 Uiso 0.054(3) 1 calc R U P B 2
C12' C 0.545(3) 0.2084(15) 0.4900(13) 0.016(4) Uiso 0.054(3) 1 d . . P B 2
H12' H 0.635097 0.220960 0.516242 0.020 Uiso 0.054(3) 1 calc R U P B 2
C14' C 0.361(4) 0.211(2) 0.6193(17) 0.027(5) Uiso 0.054(3) 1 d . . P B 2
H14D H 0.439746 0.212329 0.656945 0.033 Uiso 0.054(3) 1 calc R U P B 2
H14C H 0.279788 0.178366 0.649800 0.033 Uiso 0.054(3) 1 calc R U P B 2
C15' C 0.292(4) 0.306(2) 0.6046(17) 0.025(5) Uiso 0.054(3) 1 d . . P B 2
H15C H 0.273319 0.342226 0.657474 0.030 Uiso 0.054(3) 1 calc R U P B 2
H15D H 0.189259 0.306288 0.586673 0.030 Uiso 0.054(3) 1 calc R U P B 2
C13 C 0.43078(13) 0.15370(8) 0.55590(7) 0.01865(19) Uani 1 1 d . . . . .
H13A H 0.518734 0.139807 0.588871 0.022 Uiso 0.946(3) 1 calc R U P B 1
H13B H 0.397886 0.091773 0.546294 0.022 Uiso 0.946(3) 1 calc R U P B 1
H13C H 0.350370 0.133777 0.526829 0.022 Uiso 0.054(3) 1 calc R U P B 2
H13D H 0.493310 0.094430 0.577127 0.022 Uiso 0.054(3) 1 calc R U P B 2
C16 C 0.39277(13) 0.36662(8) 0.53443(7) 0.01809(19) Uani 1 1 d . . . . .
H16A H 0.427724 0.427558 0.545129 0.022 Uiso 0.946(3) 1 calc R U P B 1
H16B H 0.302398 0.383254 0.503361 0.022 Uiso 0.946(3) 1 calc R U P B 1
H16C H 0.324980 0.425134 0.515423 0.022 Uiso 0.054(3) 1 calc R U P B 2
H16D H 0.479993 0.386624 0.557599 0.022 Uiso 0.054(3) 1 calc R U P B 2
C17 C 0.36646(11) 0.45997(7) 0.18311(6) 0.01265(16) Uani 1 1 d . . . . .
C18 C 0.25755(12) 0.54483(7) 0.20606(7) 0.01584(18) Uani 1 1 d . . . . .
C19 C 0.14093(13) 0.57657(8) 0.15626(7) 0.01856(19) Uani 1 1 d . . . . .
H19 H 0.067246 0.634090 0.170746 0.022 Uiso 1 1 calc R U . . .
C20 C 0.13032(13) 0.52595(8) 0.08613(7) 0.01867(19) Uani 1 1 d . . . . .
H20 H 0.049228 0.548074 0.053494 0.022 Uiso 1 1 calc R U . . .
C21 C 0.23882(12) 0.44301(8) 0.06413(7) 0.01647(18) Uani 1 1 d . . . . .
H21 H 0.231395 0.408523 0.016036 0.020 Uiso 1 1 calc R U . . .
C22 C 0.35937(12) 0.40875(7) 0.11119(6) 0.01316(16) Uani 1 1 d . . . . .
C23 C 0.26075(14) 0.60410(8) 0.28231(8) 0.0224(2) Uani 1 1 d . . . . .
H23 H 0.346531 0.570011 0.312702 0.027 Uiso 1 1 calc R U . . .
C24 C 0.29381(17) 0.70510(10) 0.25706(10) 0.0318(3) Uani 1 1 d . . . . .
H24A H 0.394303 0.698546 0.221637 0.048 Uiso 1 1 calc R U . . .
H24B H 0.297045 0.741919 0.306709 0.048 Uiso 1 1 calc R U . . .
H24C H 0.211197 0.739345 0.226712 0.048 Uiso 1 1 calc R U . . .
C25 C 0.10735(18) 0.61427(10) 0.34058(8) 0.0310(3) Uani 1 1 d . . . . .
H25A H 0.022108 0.648443 0.311985 0.046 Uiso 1 1 calc R U . . .
H25B H 0.114288 0.651127 0.389592 0.046 Uiso 1 1 calc R U . . .
H25C H 0.087341 0.549759 0.357501 0.046 Uiso 1 1 calc R U . . .
C26 C 0.47753(12) 0.31882(7) 0.08291(6) 0.01389(17) Uani 1 1 d . . . . .
H26 H 0.563313 0.311562 0.118168 0.017 Uiso 1 1 calc R U . . .
C27 C 0.54919(13) 0.32863(8) -0.00740(7) 0.01932(19) Uani 1 1 d . . . . .
H27A H 0.468875 0.330359 -0.043704 0.029 Uiso 1 1 calc R U . . .
H27B H 0.633330 0.273105 -0.021990 0.029 Uiso 1 1 calc R U . . .
H27C H 0.591107 0.388673 -0.014148 0.029 Uiso 1 1 calc R U . . .
C28 C 0.40556(13) 0.22746(8) 0.09375(7) 0.01777(19) Uani 1 1 d . . . . .
H28A H 0.322180 0.232345 0.058959 0.027 Uiso 1 1 calc R U . . .
H28B H 0.362528 0.221020 0.151842 0.027 Uiso 1 1 calc R U . . .
H28C H 0.485883 0.170520 0.077396 0.027 Uiso 1 1 calc R U . . .
C29 C 0.76444(11) 0.05949(7) 0.16085(6) 0.01211(16) Uani 1 1 d . . . . .
C30 C 0.83482(11) 0.13214(7) 0.11775(6) 0.01380(17) Uani 1 1 d . . . . .
C31 C 0.85863(12) 0.12794(8) 0.03155(7) 0.01738(19) Uani 1 1 d . . . . .
H31 H 0.906592 0.175597 0.001158 0.021 Uiso 1 1 calc R U . . .
C32 C 0.81399(13) 0.05587(9) -0.01085(7) 0.0195(2) Uani 1 1 d . . . . .
H32 H 0.831159 0.054659 -0.069595 0.023 Uiso 1 1 calc R U . . .
C33 C 0.74466(13) -0.01405(8) 0.03228(7) 0.01834(19) Uani 1 1 d . . . . .
H33 H 0.713725 -0.062901 0.002743 0.022 Uiso 1 1 calc R U . . .
C34 C 0.71911(12) -0.01428(7) 0.11880(6) 0.01470(17) Uani 1 1 d . . . . .
C35 C 0.88587(12) 0.21158(8) 0.16306(7) 0.01730(18) Uani 1 1 d . . . . .
H35 H 0.800531 0.235742 0.208616 0.021 Uiso 1 1 calc R U . . .
C36 C 0.91380(14) 0.29828(9) 0.10783(8) 0.0235(2) Uani 1 1 d . . . . .
H36A H 1.005365 0.278484 0.066588 0.035 Uiso 1 1 calc R U . . .
H36B H 0.931538 0.350479 0.141868 0.035 Uiso 1 1 calc R U . . .
H36C H 0.822360 0.321389 0.079699 0.035 Uiso 1 1 calc R U . . .
C37 C 1.03444(15) 0.17426(10) 0.20256(9) 0.0273(3) Uani 1 1 d . . . . .
H37A H 1.115101 0.139653 0.160950 0.041 Uiso 1 1 calc R U . . .
H37B H 1.011578 0.130117 0.248267 0.041 Uiso 1 1 calc R U . . .
H37C H 1.071423 0.229190 0.223656 0.041 Uiso 1 1 calc R U . . .
C38 C 0.64333(14) -0.09349(8) 0.16302(7) 0.01862(19) Uani 1 1 d . . . . .
H38 H 0.630728 -0.081535 0.223905 0.022 Uiso 1 1 calc R U . . .
C39 C 0.48154(16) -0.09046(10) 0.13755(8) 0.0259(2) Uani 1 1 d . . . . .
H39A H 0.492226 -0.107862 0.079041 0.039 Uiso 1 1 calc R U . . .
H39B H 0.419842 -0.024941 0.146000 0.039 Uiso 1 1 calc R U . . .
H39C H 0.429085 -0.136625 0.171323 0.039 Uiso 1 1 calc R U . . .
C40 C 0.74394(18) -0.19444(9) 0.14538(9) 0.0290(3) Uani 1 1 d . . . . .
H40A H 0.752893 -0.208922 0.086338 0.043 Uiso 1 1 calc R U . . .
H40B H 0.695203 -0.243171 0.177810 0.043 Uiso 1 1 calc R U . . .
H40C H 0.847900 -0.195614 0.160758 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.9317(8) . ?
Ga1 N1 1.9918(9) . ?
Ga1 Cl1 2.2159(4) . ?
Ga1 Cl1' 2.285(6) . ?
Ga1 Ga2 2.4185(3) . ?
Ga2 N4 1.9363(8) . ?
Ga2 N3 1.9665(9) . ?
Ga2 Cl2 2.2327(3) . ?
Cl1 Cl1' 0.523(11) . ?
N1 C1 1.3189(13) . ?
N1 C11 1.4794(13) . ?
N1 C11' 1.54(2) . ?
N2 C3 1.3389(13) . ?
N2 C17 1.4415(12) . ?
N3 C6 1.3199(13) . ?
N3 C12 1.4793(13) . ?
N3 C12' 1.57(2) . ?
N4 C8 1.3428(12) . ?
N4 C29 1.4447(13) . ?
C1 C2 1.4159(14) . ?
C1 C4 1.5150(15) . ?
C2 C3 1.3979(14) . ?
C3 C5 1.5053(14) . ?
C6 C7 1.4129(15) . ?
C6 C9 1.5110(15) . ?
C7 C8 1.3893(14) . ?
C8 C10 1.5120(14) . ?
C11 C16 1.5344(15) . ?
C11 C12 1.5416(16) . ?
C12 C13 1.5283(15) . ?
C14 C15 1.525(2) . ?
C14 C13 1.5330(17) . ?
C15 C16 1.5234(17) . ?
C11' C16 1.44(2) . ?
C11' C12' 1.46(3) . ?
C12' C13 1.64(2) . ?
C14' C13 1.33(3) . ?
C14' C15' 1.40(4) . ?
C15' C16 1.66(3) . ?
C17 C18 1.4074(14) . ?
C17 C22 1.4086(14) . ?
C18 C19 1.3970(14) . ?
C18 C23 1.5230(16) . ?
C19 C20 1.3874(16) . ?
C20 C21 1.3831(16) . ?
C21 C22 1.4002(14) . ?
C22 C26 1.5171(14) . ?
C23 C25 1.5292(19) . ?
C23 C24 1.5348(19) . ?
C26 C28 1.5304(15) . ?
C26 C27 1.5351(15) . ?
C29 C34 1.4055(14) . ?
C29 C30 1.4134(14) . ?
C30 C31 1.3948(14) . ?
C30 C35 1.5234(15) . ?
C31 C32 1.3864(16) . ?
C32 C33 1.3789(16) . ?
C33 C34 1.3989(15) . ?
C34 C38 1.5185(15) . ?
C35 C36 1.5309(16) . ?
C35 C37 1.5362(17) . ?
C38 C39 1.5323(17) . ?
C38 C40 1.5366(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 96.39(4) . . ?
N2 Ga1 Cl1 103.55(3) . . ?
N1 Ga1 Cl1 109.38(3) . . ?
N2 Ga1 Cl1' 96.5(2) . . ?
N1 Ga1 Cl1' 121.8(3) . . ?
Cl1 Ga1 Cl1' 13.2(3) . . ?
N2 Ga1 Ga2 134.28(3) . . ?
N1 Ga1 Ga2 96.22(3) . . ?
Cl1 Ga1 Ga2 113.145(10) . . ?
Cl1' Ga1 Ga2 113.19(15) . . ?
N4 Ga2 N3 97.80(4) . . ?
N4 Ga2 Cl2 107.87(3) . . ?
N3 Ga2 Cl2 103.57(3) . . ?
N4 Ga2 Ga1 132.68(3) . . ?
N3 Ga2 Ga1 94.64(3) . . ?
Cl2 Ga2 Ga1 113.154(11) . . ?
Cl1' Cl1 Ga1 90.9(6) . . ?
Cl1 Cl1' Ga1 75.9(6) . . ?
C1 N1 C11 120.83(9) . . ?
C1 N1 C11' 147.5(9) . . ?
C1 N1 Ga1 117.78(7) . . ?
C11 N1 Ga1 119.89(7) . . ?
C11' N1 Ga1 94.7(9) . . ?
C3 N2 C17 121.93(8) . . ?
C3 N2 Ga1 118.95(7) . . ?
C17 N2 Ga1 119.09(6) . . ?
C6 N3 C12 125.98(9) . . ?
C6 N3 C12' 103.2(9) . . ?
C6 N3 Ga2 122.86(7) . . ?
C12 N3 Ga2 110.72(6) . . ?
C12' N3 Ga2 129.8(8) . . ?
C8 N4 C29 119.70(8) . . ?
C8 N4 Ga2 120.86(7) . . ?
C29 N4 Ga2 119.44(6) . . ?
N1 C1 C2 123.54(9) . . ?
N1 C1 C4 120.84(9) . . ?
C2 C1 C4 115.62(9) . . ?
C3 C2 C1 128.75(9) . . ?
N2 C3 C2 123.59(9) . . ?
N2 C3 C5 118.73(9) . . ?
C2 C3 C5 117.67(9) . . ?
N3 C6 C7 122.10(9) . . ?
N3 C6 C9 123.62(9) . . ?
C7 C6 C9 114.28(9) . . ?
C8 C7 C6 129.73(9) . . ?
N4 C8 C7 124.59(9) . . ?
N4 C8 C10 119.99(9) . . ?
C7 C8 C10 115.37(9) . . ?
N1 C11 C16 109.75(9) . . ?
N1 C11 C12 109.49(8) . . ?
C16 C11 C12 110.56(9) . . ?
N3 C12 C13 115.20(8) . . ?
N3 C12 C11 112.12(9) . . ?
C13 C12 C11 113.53(9) . . ?
C15 C14 C13 110.44(11) . . ?
C16 C15 C14 111.09(11) . . ?
C16 C11' C12' 115.1(17) . . ?
C16 C11' N1 111.8(14) . . ?
C12' C11' N1 105.3(16) . . ?
C11' C12' N3 114.5(17) . . ?
C11' C12' C13 106.7(16) . . ?
N3 C12' C13 104.5(13) . . ?
C13 C14' C15' 120(2) . . ?
C14' C15' C16 116(2) . . ?
C12 C13 C14 109.77(9) . . ?
C14' C13 C12' 112.1(14) . . ?
C15 C16 C11 112.40(9) . . ?
C11' C16 C15' 105.1(13) . . ?
C18 C17 C22 120.91(9) . . ?
C18 C17 N2 119.69(9) . . ?
C22 C17 N2 119.17(9) . . ?
C19 C18 C17 118.39(10) . . ?
C19 C18 C23 118.30(9) . . ?
C17 C18 C23 123.31(9) . . ?
C20 C19 C18 121.46(10) . . ?
C21 C20 C19 119.44(10) . . ?
C20 C21 C22 121.44(10) . . ?
C21 C22 C17 118.33(9) . . ?
C21 C22 C26 119.17(9) . . ?
C17 C22 C26 122.50(9) . . ?
C18 C23 C25 111.53(11) . . ?
C18 C23 C24 110.49(11) . . ?
C25 C23 C24 109.53(10) . . ?
C22 C26 C28 111.54(9) . . ?
C22 C26 C27 111.25(8) . . ?
C28 C26 C27 110.14(9) . . ?
C34 C29 C30 121.52(9) . . ?
C34 C29 N4 120.22(9) . . ?
C30 C29 N4 118.25(9) . . ?
C31 C30 C29 117.59(9) . . ?
C31 C30 C35 120.67(9) . . ?
C29 C30 C35 121.73(9) . . ?
C32 C31 C30 121.57(10) . . ?
C33 C32 C31 119.98(10) . . ?
C32 C33 C34 121.12(10) . . ?
C33 C34 C29 118.20(10) . . ?
C33 C34 C38 118.82(9) . . ?
C29 C34 C38 122.97(9) . . ?
C30 C35 C36 113.34(9) . . ?
C30 C35 C37 112.43(9) . . ?
C36 C35 C37 107.94(9) . . ?
C34 C38 C39 110.37(9) . . ?
C34 C38 C40 111.69(10) . . ?
C39 C38 C40 109.80(10) . . ?

_refine_diff_density_max         0.934
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_ch_468m
_audit_block_doi                 10.5517/ccdc.csd.cc29fz2t

_database_code_depnum_ccdc_archive 'CCDC 2128586'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H80 Ga N4 O2'
_chemical_formula_weight         838.90

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

_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                   11.361(10)
_cell_length_b                   11.781(11)
_cell_length_c                   19.831(17)
_cell_angle_alpha                92.67(3)
_cell_angle_beta                 94.81(3)
_cell_angle_gamma                115.886(18)
_cell_volume                     2369(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9726
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      31.82

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             910
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.622
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            193835
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         33.192
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17973
_reflns_number_gt                14769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Satelite crystal:
 There was a small satelite crystal that could not be removed. Treatment as
 non-merohedral twin revealed its reflections to be very weak ($I<1σ$).
 Including the second component had no influence on the model thus the
 twinning/satelite could be ignored.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+0.6089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17973
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.67517(2) 0.30992(2) 0.24275(2) 0.01121(3) Uani 1 1 d . . . . .
O1 O 0.49852(8) 0.24637(8) 0.25443(4) 0.01629(15) Uani 1 1 d . . . . .
O2 O 0.73767(8) 0.38656(7) 0.16511(4) 0.01524(14) Uani 1 1 d . . . . .
N1 N 0.78399(9) 0.38799(8) 0.33159(4) 0.01280(16) Uani 1 1 d . . . . .
N2 N 0.70937(9) 0.15612(8) 0.23674(4) 0.01254(15) Uani 1 1 d . . . . .
N3 N 0.41882(9) 0.29398(9) 0.21292(5) 0.01540(17) Uani 1 1 d . . . . .
N4 N 0.81211(10) 0.52467(9) 0.16095(5) 0.01508(17) Uani 1 1 d . . . . .
C1 C 0.88855(10) 0.36407(10) 0.34857(5) 0.01350(18) Uani 1 1 d . . . . .
C2 C 0.91155(11) 0.26899(10) 0.31445(5) 0.01422(18) Uani 1 1 d . . . . .
H2 H 0.997622 0.275142 0.323858 0.017 Uiso 1 1 calc R U . . .
C3 C 0.82328(10) 0.16556(10) 0.26804(5) 0.01317(18) Uani 1 1 d . . . . .
C4 C 0.99119(12) 0.43948(12) 0.40855(6) 0.0210(2) Uani 1 1 d . . . . .
H4A H 1.076485 0.488029 0.392023 0.031 Uiso 1 1 calc R U . . .
H4B H 0.999041 0.381131 0.440262 0.031 Uiso 1 1 calc R U . . .
H4C H 0.963961 0.497722 0.431890 0.031 Uiso 1 1 calc R U . . .
C5 C 0.86362(12) 0.05922(11) 0.25623(6) 0.0174(2) Uani 1 1 d . . . . .
H5A H 0.785572 -0.022788 0.252920 0.026 Uiso 1 1 calc R U . . .
H5B H 0.926866 0.063727 0.294272 0.026 Uiso 1 1 calc R U . . .
H5C H 0.904363 0.068413 0.213900 0.026 Uiso 1 1 calc R U . . .
C6 C 0.74956(11) 0.45645(10) 0.38406(5) 0.01391(18) Uani 1 1 d . . . . .
C7 C 0.68370(11) 0.38931(11) 0.43783(6) 0.01643(19) Uani 1 1 d . . . . .
C8 C 0.65338(13) 0.45579(12) 0.48914(6) 0.0218(2) Uani 1 1 d . . . . .
H8 H 0.610026 0.412201 0.525599 0.026 Uiso 1 1 calc R U . . .
C9 C 0.68577(14) 0.58458(13) 0.48753(6) 0.0248(2) Uani 1 1 d . . . . .
H9 H 0.664568 0.627838 0.522554 0.030 Uiso 1 1 calc R U . . .
C10 C 0.74958(13) 0.64914(12) 0.43397(6) 0.0221(2) Uani 1 1 d . . . . .
H10 H 0.771165 0.736513 0.432944 0.027 Uiso 1 1 calc R U . . .
C11 C 0.78263(11) 0.58732(10) 0.38138(6) 0.01613(19) Uani 1 1 d . . . . .
C12 C 0.64485(12) 0.24787(11) 0.44335(6) 0.0185(2) Uani 1 1 d . . . . .
H12 H 0.665764 0.213314 0.401412 0.022 Uiso 1 1 calc R U . . .
C13 C 0.72370(15) 0.22850(14) 0.50552(7) 0.0301(3) Uani 1 1 d . . . . .
H13A H 0.699316 0.137986 0.506857 0.045 Uiso 1 1 calc R U . . .
H13B H 0.703541 0.260762 0.547250 0.045 Uiso 1 1 calc R U . . .
H13C H 0.818189 0.274485 0.501818 0.045 Uiso 1 1 calc R U . . .
C14 C 0.49599(14) 0.17299(13) 0.44812(8) 0.0275(3) Uani 1 1 d . . . . .
H14A H 0.446248 0.182361 0.407717 0.041 Uiso 1 1 calc R U . . .
H14B H 0.473407 0.205872 0.488845 0.041 Uiso 1 1 calc R U . . .
H14C H 0.473737 0.083177 0.450842 0.041 Uiso 1 1 calc R U . . .
C15 C 0.85618(12) 0.66448(11) 0.32557(6) 0.0183(2) Uani 1 1 d . . . . .
H15 H 0.842444 0.604926 0.284823 0.022 Uiso 1 1 calc R U . . .
C16 C 1.00568(14) 0.73586(13) 0.34937(7) 0.0278(3) Uani 1 1 d . . . . .
H16A H 1.050967 0.787131 0.313667 0.042 Uiso 1 1 calc R U . . .
H16B H 1.040294 0.674462 0.358676 0.042 Uiso 1 1 calc R U . . .
H16C H 1.020434 0.791162 0.390832 0.042 Uiso 1 1 calc R U . . .
C17 C 0.80784(16) 0.76310(12) 0.30428(7) 0.0271(3) Uani 1 1 d . . . . .
H17A H 0.846495 0.799231 0.263389 0.041 Uiso 1 1 calc R U . . .
H17B H 0.834823 0.830785 0.341203 0.041 Uiso 1 1 calc R U . . .
H17C H 0.711594 0.721756 0.294779 0.041 Uiso 1 1 calc R U . . .
C18 C 0.62206(11) 0.03483(10) 0.19755(5) 0.01398(18) Uani 1 1 d . . . . .
C19 C 0.51646(11) -0.05698(11) 0.22828(6) 0.01644(19) Uani 1 1 d . . . . .
C20 C 0.43570(13) -0.17411(12) 0.19069(6) 0.0220(2) Uani 1 1 d . . . . .
H20 H 0.364608 -0.235957 0.210445 0.026 Uiso 1 1 calc R U . . .
C21 C 0.45805(13) -0.20123(12) 0.12482(7) 0.0239(2) Uani 1 1 d . . . . .
H21 H 0.402526 -0.280639 0.100162 0.029 Uiso 1 1 calc R U . . .
C22 C 0.56213(13) -0.11106(11) 0.09578(6) 0.0205(2) Uani 1 1 d . . . . .
H22 H 0.577082 -0.130240 0.051177 0.025 Uiso 1 1 calc R U . . .
C23 C 0.64625(11) 0.00823(10) 0.13072(5) 0.01539(19) Uani 1 1 d . . . . .
C24 C 0.49238(12) -0.03382(11) 0.30161(6) 0.0182(2) Uani 1 1 d . . . . .
H24 H 0.511978 0.057392 0.309945 0.022 Uiso 1 1 calc R U . . .
C25 C 0.58564(13) -0.06048(13) 0.35326(6) 0.0240(2) Uani 1 1 d . . . . .
H25A H 0.574365 -0.147084 0.343083 0.036 Uiso 1 1 calc R U . . .
H25B H 0.564289 -0.050909 0.399400 0.036 Uiso 1 1 calc R U . . .
H25C H 0.677142 -0.000284 0.349902 0.036 Uiso 1 1 calc R U . . .
C26 C 0.34869(13) -0.11529(13) 0.31530(7) 0.0260(3) Uani 1 1 d . . . . .
H26A H 0.288189 -0.112217 0.277980 0.039 Uiso 1 1 calc R U . . .
H26B H 0.332867 -0.082127 0.358066 0.039 Uiso 1 1 calc R U . . .
H26C H 0.333933 -0.203171 0.318524 0.039 Uiso 1 1 calc R U . . .
C27 C 0.75796(12) 0.10203(11) 0.09435(6) 0.0174(2) Uani 1 1 d . . . . .
H27 H 0.812910 0.178087 0.126928 0.021 Uiso 1 1 calc R U . . .
C28 C 0.84830(13) 0.04421(13) 0.06958(6) 0.0227(2) Uani 1 1 d . . . . .
H28A H 0.798990 -0.023039 0.032926 0.034 Uiso 1 1 calc R U . . .
H28B H 0.877749 0.008763 0.107483 0.034 Uiso 1 1 calc R U . . .
H28C H 0.925042 0.110502 0.052727 0.034 Uiso 1 1 calc R U . . .
C29 C 0.70048(14) 0.14538(12) 0.03262(6) 0.0222(2) Uani 1 1 d . . . . .
H29A H 0.772505 0.202617 0.008784 0.033 Uiso 1 1 calc R U . . .
H29B H 0.650906 0.189734 0.048458 0.033 Uiso 1 1 calc R U . . .
H29C H 0.641683 0.071194 0.001562 0.033 Uiso 1 1 calc R U . . .
C30 C 0.33193(11) 0.19184(11) 0.15820(6) 0.0187(2) Uani 1 1 d . . . . .
C31 C 0.25051(13) 0.24672(13) 0.11577(6) 0.0232(2) Uani 1 1 d . . . . .
H31A H 0.310872 0.316627 0.091463 0.028 Uiso 1 1 calc R U . . .
H31B H 0.187293 0.179734 0.081228 0.028 Uiso 1 1 calc R U . . .
C32 C 0.17431(14) 0.29665(15) 0.15919(7) 0.0276(3) Uani 1 1 d . . . . .
H32A H 0.129828 0.336081 0.130320 0.033 Uiso 1 1 calc R U . . .
H32B H 0.106164 0.225610 0.179505 0.033 Uiso 1 1 calc R U . . .
C33 C 0.27044(14) 0.39494(14) 0.21569(7) 0.0260(3) Uani 1 1 d . . . . .
H33A H 0.220046 0.423132 0.245009 0.031 Uiso 1 1 calc R U . . .
H33B H 0.331751 0.469768 0.194799 0.031 Uiso 1 1 calc R U . . .
C34 C 0.35168(12) 0.34328(12) 0.26048(6) 0.0196(2) Uani 1 1 d . . . . .
C35 C 0.42297(13) 0.16945(13) 0.11153(6) 0.0233(2) Uani 1 1 d . . . . .
H35A H 0.371045 0.120584 0.069172 0.035 Uiso 1 1 calc R U . . .
H35B H 0.464890 0.122301 0.134465 0.035 Uiso 1 1 calc R U . . .
H35C H 0.490893 0.251211 0.101262 0.035 Uiso 1 1 calc R U . . .
C36 C 0.24137(14) 0.06179(13) 0.18248(8) 0.0286(3) Uani 1 1 d . . . . .
H36A H 0.212894 -0.004187 0.144529 0.043 Uiso 1 1 calc R U . . .
H36B H 0.164038 0.065711 0.198794 0.043 Uiso 1 1 calc R U . . .
H36C H 0.290040 0.041795 0.219445 0.043 Uiso 1 1 calc R U . . .
C37 C 0.45986(14) 0.45563(13) 0.30651(7) 0.0255(3) Uani 1 1 d . . . . .
H37A H 0.525724 0.510775 0.278847 0.038 Uiso 1 1 calc R U . . .
H37B H 0.502232 0.423666 0.340685 0.038 Uiso 1 1 calc R U . . .
H37C H 0.420409 0.503906 0.329254 0.038 Uiso 1 1 calc R U . . .
C38 C 0.26369(13) 0.24680(15) 0.30722(7) 0.0284(3) Uani 1 1 d . . . . .
H38A H 0.178050 0.191779 0.281614 0.043 Uiso 1 1 calc R U . . .
H38B H 0.250875 0.292583 0.346264 0.043 Uiso 1 1 calc R U . . .
H38C H 0.306606 0.195144 0.323260 0.043 Uiso 1 1 calc R U . . .
C39 C 0.94921(12) 0.54974(11) 0.14648(6) 0.0175(2) Uani 1 1 d . . . . .
C40 C 1.02508(13) 0.69338(12) 0.13687(7) 0.0239(2) Uani 1 1 d . . . . .
H40A H 1.034471 0.743406 0.180209 0.029 Uiso 1 1 calc R U . . .
H40B H 1.114604 0.711650 0.125774 0.029 Uiso 1 1 calc R U . . .
C41 C 0.95592(14) 0.73579(13) 0.08038(7) 0.0257(3) Uani 1 1 d . . . . .
H41A H 1.005859 0.828018 0.077249 0.031 Uiso 1 1 calc R U . . .
H41B H 0.951210 0.690892 0.036039 0.031 Uiso 1 1 calc R U . . .
C42 C 0.81677(13) 0.70454(12) 0.09786(7) 0.0228(2) Uani 1 1 d . . . . .
H42A H 0.769981 0.727849 0.060759 0.027 Uiso 1 1 calc R U . . .
H42B H 0.823641 0.757026 0.139831 0.027 Uiso 1 1 calc R U . . .
C43 C 0.73359(12) 0.56254(11) 0.10854(6) 0.0177(2) Uani 1 1 d . . . . .
C44 C 1.01864(12) 0.52257(12) 0.20953(6) 0.0208(2) Uani 1 1 d . . . . .
H44A H 0.979246 0.431086 0.213473 0.031 Uiso 1 1 calc R U . . .
H44B H 1.008233 0.565923 0.250344 0.031 Uiso 1 1 calc R U . . .
H44C H 1.112546 0.553424 0.204811 0.031 Uiso 1 1 calc R U . . .
C45 C 0.95673(13) 0.46800(13) 0.08509(6) 0.0228(2) Uani 1 1 d . . . . .
H45A H 0.923148 0.490053 0.043088 0.034 Uiso 1 1 calc R U . . .
H45B H 0.903302 0.378129 0.090408 0.034 Uiso 1 1 calc R U . . .
H45C H 1.048483 0.484070 0.082929 0.034 Uiso 1 1 calc R U . . .
C46 C 0.61048(13) 0.55280(12) 0.13978(7) 0.0216(2) Uani 1 1 d . . . . .
H46A H 0.560300 0.582263 0.108653 0.032 Uiso 1 1 calc R U . . .
H46B H 0.637285 0.605512 0.183184 0.032 Uiso 1 1 calc R U . . .
H46C H 0.555413 0.464406 0.147419 0.032 Uiso 1 1 calc R U . . .
C47 C 0.68852(13) 0.48127(12) 0.03850(6) 0.0221(2) Uani 1 1 d . . . . .
H47A H 0.610572 0.486158 0.016478 0.033 Uiso 1 1 calc R U . . .
H47B H 0.666916 0.392866 0.045533 0.033 Uiso 1 1 calc R U . . .
H47C H 0.759796 0.513771 0.009519 0.033 Uiso 1 1 calc R U . . .
C1_1 C 0.94082(16) 0.92769(14) 0.55213(7) 0.0319(3) Uani 1 1 d . . . . .
H1_1 H 0.900373 0.878857 0.587745 0.038 Uiso 1 1 calc R U . . .
C2_1 C 0.87541(15) 0.98366(14) 0.51340(8) 0.0314(3) Uani 1 1 d . . . . .
H2_1 H 0.790279 0.971981 0.522513 0.038 Uiso 1 1 calc R U . . .
C3_1 C 0.93471(16) 1.05664(14) 0.46141(7) 0.0304(3) Uani 1 1 d . . . . .
H3_1 H 0.890611 1.095348 0.435425 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O1 1.8505(19) . ?
Ga1 O2 1.8555(15) . ?
Ga1 N1 1.9924(17) . ?
Ga1 N2 2.0125(19) . ?
O1 N3 1.4743(15) . ?
O2 N4 1.4806(18) . ?
N1 C1 1.3557(17) . ?
N1 C6 1.4669(16) . ?
N2 C3 1.3438(18) . ?
N2 C18 1.4695(17) . ?
N3 C30 1.5039(18) . ?
N3 C34 1.5051(17) . ?
N4 C39 1.509(2) . ?
N4 C43 1.5200(17) . ?
C1 C2 1.4126(18) . ?
C1 C4 1.5260(19) . ?
C2 C3 1.4184(18) . ?
C3 C5 1.5252(19) . ?
C6 C7 1.4206(18) . ?
C6 C11 1.423(2) . ?
C7 C8 1.4098(18) . ?
C7 C12 1.538(2) . ?
C8 C9 1.399(2) . ?
C9 C10 1.398(2) . ?
C10 C11 1.4116(18) . ?
C11 C15 1.5282(19) . ?
C12 C14 1.543(2) . ?
C12 C13 1.547(2) . ?
C15 C17 1.547(2) . ?
C15 C16 1.548(2) . ?
C18 C23 1.4240(18) . ?
C18 C19 1.4253(18) . ?
C19 C20 1.4092(19) . ?
C19 C24 1.536(2) . ?
C20 C21 1.400(2) . ?
C21 C22 1.390(2) . ?
C22 C23 1.4121(19) . ?
C23 C27 1.5346(19) . ?
C24 C26 1.546(2) . ?
C24 C25 1.552(2) . ?
C27 C29 1.5497(19) . ?
C27 C28 1.5565(19) . ?
C30 C35 1.540(2) . ?
C30 C36 1.553(2) . ?
C30 C31 1.5570(19) . ?
C31 C32 1.536(2) . ?
C32 C33 1.536(2) . ?
C33 C34 1.554(2) . ?
C34 C37 1.541(2) . ?
C34 C38 1.553(2) . ?
C39 C44 1.5428(19) . ?
C39 C45 1.548(2) . ?
C39 C40 1.558(2) . ?
C40 C41 1.539(2) . ?
C41 C42 1.533(2) . ?
C42 C43 1.556(2) . ?
C43 C46 1.538(2) . ?
C43 C47 1.561(2) . ?
C1_1 C3_1 1.395(3) 2_776 ?
C1_1 C2_1 1.399(2) . ?
C2_1 C3_1 1.396(2) . ?

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 O2 121.04(4) . . ?
O1 Ga1 N1 109.45(6) . . ?
O2 Ga1 N1 117.91(7) . . ?
O1 Ga1 N2 104.36(6) . . ?
O2 Ga1 N2 102.93(6) . . ?
N1 Ga1 N2 96.67(6) . . ?
N3 O1 Ga1 117.19(8) . . ?
N4 O2 Ga1 125.44(7) . . ?
C1 N1 C6 116.90(10) . . ?
C1 N1 Ga1 118.19(8) . . ?
C6 N1 Ga1 124.43(9) . . ?
C3 N2 C18 116.73(10) . . ?
C3 N2 Ga1 118.20(8) . . ?
C18 N2 Ga1 124.99(9) . . ?
O1 N3 C30 108.68(10) . . ?
O1 N3 C34 107.65(10) . . ?
C30 N3 C34 117.04(11) . . ?
O2 N4 C39 107.19(9) . . ?
O2 N4 C43 107.43(10) . . ?
C39 N4 C43 116.23(10) . . ?
N1 C1 C2 124.34(10) . . ?
N1 C1 C4 121.09(11) . . ?
C2 C1 C4 114.56(11) . . ?
C1 C2 C3 128.63(11) . . ?
N2 C3 C2 124.36(11) . . ?
N2 C3 C5 120.27(10) . . ?
C2 C3 C5 115.35(11) . . ?
C7 C6 C11 120.93(10) . . ?
C7 C6 N1 118.40(11) . . ?
C11 C6 N1 120.67(10) . . ?
C8 C7 C6 118.43(12) . . ?
C8 C7 C12 118.22(11) . . ?
C6 C7 C12 123.35(10) . . ?
C9 C8 C7 121.42(12) . . ?
C10 C9 C8 119.49(11) . . ?
C9 C10 C11 121.44(13) . . ?
C10 C11 C6 118.28(11) . . ?
C10 C11 C15 118.74(12) . . ?
C6 C11 C15 122.94(10) . . ?
C7 C12 C14 111.18(11) . . ?
C7 C12 C13 111.22(11) . . ?
C14 C12 C13 109.62(12) . . ?
C11 C15 C17 112.77(11) . . ?
C11 C15 C16 110.49(11) . . ?
C17 C15 C16 108.06(12) . . ?
C23 C18 C19 120.76(11) . . ?
C23 C18 N2 120.09(10) . . ?
C19 C18 N2 119.11(11) . . ?
C20 C19 C18 118.44(12) . . ?
C20 C19 C24 119.55(11) . . ?
C18 C19 C24 121.96(11) . . ?
C21 C20 C19 121.37(12) . . ?
C22 C21 C20 119.48(12) . . ?
C21 C22 C23 121.86(12) . . ?
C22 C23 C18 118.09(11) . . ?
C22 C23 C27 118.14(11) . . ?
C18 C23 C27 123.77(11) . . ?
C19 C24 C26 112.96(11) . . ?
C19 C24 C25 110.96(11) . . ?
C26 C24 C25 108.57(12) . . ?
C23 C27 C29 110.21(12) . . ?
C23 C27 C28 112.23(12) . . ?
C29 C27 C28 109.07(11) . . ?
N3 C30 C35 107.14(11) . . ?
N3 C30 C36 116.20(12) . . ?
C35 C30 C36 107.37(12) . . ?
N3 C30 C31 106.69(12) . . ?
C35 C30 C31 107.69(12) . . ?
C36 C30 C31 111.39(12) . . ?
C32 C31 C30 113.18(12) . . ?
C33 C32 C31 109.38(12) . . ?
C32 C33 C34 113.14(13) . . ?
N3 C34 C37 107.56(12) . . ?
N3 C34 C38 115.73(12) . . ?
C37 C34 C38 107.70(12) . . ?
N3 C34 C33 106.64(11) . . ?
C37 C34 C33 108.05(13) . . ?
C38 C34 C33 110.89(12) . . ?
N4 C39 C44 108.16(10) . . ?
N4 C39 C45 115.52(10) . . ?
C44 C39 C45 106.88(11) . . ?
N4 C39 C40 107.48(10) . . ?
C44 C39 C40 107.97(11) . . ?
C45 C39 C40 110.58(11) . . ?
C41 C40 C39 112.96(12) . . ?
C42 C41 C40 108.16(11) . . ?
C41 C42 C43 113.80(11) . . ?
N4 C43 C46 107.08(11) . . ?
N4 C43 C42 108.29(11) . . ?
C46 C43 C42 106.99(11) . . ?
N4 C43 C47 115.83(11) . . ?
C46 C43 C47 108.48(11) . . ?
C42 C43 C47 109.79(11) . . ?
C3_1 C1_1 C2_1 120.19(14) 2_776 . ?
C3_1 C2_1 C1_1 120.28(15) . . ?
C1_1 C3_1 C2_1 119.53(14) 2_776 . ?

_refine_diff_density_max         1.543
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_ch_631am
_audit_block_doi                 10.5517/ccdc.csd.cc29fzb2

_database_code_depnum_ccdc_archive 'CCDC 2128594'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H58 Cl4 Ga2 N4'
_chemical_formula_weight         876.14

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2640(19)
_cell_length_b                   18.797(3)
_cell_length_c                   22.810(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4400.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9818
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      31.80

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    1.498
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            164660
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         33.336
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16960
_reflns_number_gt                14708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+0.3313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6029 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         16960
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.18878(2) 0.67646(2) 0.13088(2) 0.01258(5) Uani 1 1 d . . . . .
Ga2 Ga -0.00094(2) 0.46654(2) 0.00508(2) 0.01373(5) Uani 1 1 d . . . . .
Cl1 Cl 0.37215(5) 0.70414(3) 0.17441(3) 0.02011(11) Uani 1 1 d . . . . .
Cl2 Cl 0.13890(6) 0.76101(3) 0.07130(3) 0.01947(11) Uani 1 1 d . . . . .
Cl3 Cl -0.09809(6) 0.46569(3) 0.08937(3) 0.02234(11) Uani 1 1 d . . . . .
Cl4 Cl 0.15000(6) 0.38596(3) 0.00247(3) 0.02386(12) Uani 1 1 d . . . . .
N1 N 0.20391(18) 0.58022(10) 0.10380(8) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.05508(18) 0.66506(10) 0.18793(8) 0.0139(3) Uani 1 1 d . . . . .
N3 N 0.05354(17) 0.56240(10) -0.01173(8) 0.0130(3) Uani 1 1 d . . . . .
N4 N -0.12017(18) 0.45058(10) -0.05748(8) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.1980(2) 0.53323(12) 0.14821(9) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.1361(2) 0.54679(12) 0.20202(10) 0.0165(4) Uani 1 1 d . . . . .
H2 H 0.149399 0.511836 0.231503 0.020 Uiso 1 1 calc R U . . .
C3 C 0.0579(2) 0.60429(12) 0.21839(10) 0.0156(4) Uani 1 1 d . . . . .
C4 C 0.2578(2) 0.46004(13) 0.14166(11) 0.0215(5) Uani 1 1 d . . . . .
H4A H 0.206775 0.432216 0.113492 0.032 Uiso 1 1 calc R U . . .
H4B H 0.257709 0.435880 0.179732 0.032 Uiso 1 1 calc R U . . .
H4C H 0.347546 0.464627 0.127512 0.032 Uiso 1 1 calc R U . . .
C5 C -0.0249(2) 0.59688(14) 0.27244(11) 0.0229(5) Uani 1 1 d . . . . .
H5A H -0.116097 0.606536 0.262526 0.034 Uiso 1 1 calc R U . . .
H5B H 0.004522 0.630879 0.302200 0.034 Uiso 1 1 calc R U . . .
H5C H -0.017059 0.548385 0.287822 0.034 Uiso 1 1 calc R U . . .
C6 C -0.0328(2) 0.60227(12) -0.04081(10) 0.0155(4) Uani 1 1 d . . . . .
C7 C -0.1512(2) 0.57699(12) -0.06435(10) 0.0172(4) Uani 1 1 d . . . . .
H7 H -0.216290 0.611839 -0.071587 0.021 Uiso 1 1 calc R U . . .
C8 C -0.1842(2) 0.50708(12) -0.07827(9) 0.0161(4) Uani 1 1 d . . . . .
C9 C -0.0045(3) 0.67947(13) -0.05342(11) 0.0228(4) Uani 1 1 d . . . . .
H9A H 0.068223 0.682910 -0.081131 0.034 Uiso 1 1 calc R U . . .
H9B H 0.018678 0.703788 -0.016873 0.034 Uiso 1 1 calc R U . . .
H9C H -0.081907 0.701890 -0.070457 0.034 Uiso 1 1 calc R U . . .
C10 C -0.2940(2) 0.49562(14) -0.12084(11) 0.0217(5) Uani 1 1 d . . . . .
H10A H -0.331170 0.541681 -0.132010 0.033 Uiso 1 1 calc R U . . .
H10B H -0.361466 0.466289 -0.102404 0.033 Uiso 1 1 calc R U . . .
H10C H -0.260903 0.471402 -0.155853 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2640(2) 0.56003(12) 0.04707(10) 0.0144(4) Uani 1 1 d . . . . .
H11 H 0.266255 0.506929 0.044585 0.017 Uiso 1 1 calc R U . . .
C12 C 0.1896(2) 0.58852(11) -0.00648(9) 0.0140(4) Uani 1 1 d . . . . .
H12 H 0.187569 0.641631 -0.004052 0.017 Uiso 1 1 calc R U . . .
C13 C 0.2619(2) 0.56736(14) -0.06299(10) 0.0184(4) Uani 1 1 d . . . . .
H13A H 0.263012 0.514854 -0.066312 0.022 Uiso 1 1 calc R U . . .
H13B H 0.213918 0.586432 -0.097216 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4017(2) 0.59509(16) -0.06436(12) 0.0246(5) Uani 1 1 d . . . . .
H14A H 0.445229 0.579122 -0.100778 0.030 Uiso 1 1 calc R U . . .
H14B H 0.401365 0.647754 -0.063937 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4755(2) 0.56726(15) -0.01134(12) 0.0252(5) Uani 1 1 d . . . . .
H15A H 0.564743 0.587296 -0.011089 0.030 Uiso 1 1 calc R U . . .
H15B H 0.482667 0.514816 -0.013771 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4054(2) 0.58787(14) 0.04512(11) 0.0199(5) Uani 1 1 d . . . . .
H16A H 0.404546 0.640356 0.048734 0.024 Uiso 1 1 calc R U . . .
H16B H 0.454062 0.568473 0.079011 0.024 Uiso 1 1 calc R U . . .
C17 C -0.0438(2) 0.71832(12) 0.19821(10) 0.0161(4) Uani 1 1 d . . . . .
C18 C -0.1669(2) 0.70925(13) 0.17258(10) 0.0194(4) Uani 1 1 d . . . . .
C19 C -0.2608(3) 0.76155(15) 0.18149(12) 0.0257(5) Uani 1 1 d . . . . .
H19 H -0.345474 0.755673 0.165406 0.031 Uiso 1 1 calc R U . . .
C20 C -0.2318(3) 0.82250(16) 0.21381(12) 0.0294(6) Uani 1 1 d . . . . .
H20 H -0.296112 0.858265 0.219125 0.035 Uiso 1 1 calc R U . . .
C21 C -0.1096(3) 0.83083(14) 0.23805(11) 0.0270(5) Uani 1 1 d . . . . .
H21 H -0.090442 0.872869 0.259488 0.032 Uiso 1 1 calc R U . . .
C22 C -0.0133(3) 0.77864(13) 0.23175(10) 0.0204(4) Uani 1 1 d . . . . .
C23 C -0.1997(2) 0.64507(14) 0.13483(12) 0.0247(5) Uani 1 1 d . . . . .
H23 H -0.118737 0.615962 0.130529 0.030 Uiso 1 1 calc R U . . .
C24 C -0.3040(3) 0.59792(16) 0.16272(15) 0.0344(6) Uani 1 1 d . . . . .
H24A H -0.384546 0.625283 0.167545 0.052 Uiso 1 1 calc R U . . .
H24B H -0.273677 0.581430 0.201122 0.052 Uiso 1 1 calc R U . . .
H24C H -0.320587 0.556821 0.137362 0.052 Uiso 1 1 calc R U . . .
C25 C -0.2432(3) 0.66799(19) 0.07333(12) 0.0357(7) Uani 1 1 d . . . . .
H25A H -0.179441 0.701376 0.057006 0.054 Uiso 1 1 calc R U . . .
H25B H -0.328525 0.691167 0.075746 0.054 Uiso 1 1 calc R U . . .
H25C H -0.249304 0.626062 0.047940 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1167(3) 0.78800(14) 0.26207(12) 0.0252(5) Uani 1 1 d . . . . .
H26 H 0.172046 0.745925 0.252087 0.030 Uiso 1 1 calc R U . . .
C27 C 0.1883(4) 0.85494(17) 0.24088(17) 0.0449(8) Uani 1 1 d . . . . .
H27A H 0.196732 0.853512 0.198102 0.067 Uiso 1 1 calc R U . . .
H27B H 0.275125 0.856759 0.258689 0.067 Uiso 1 1 calc R U . . .
H27C H 0.138734 0.897283 0.252325 0.067 Uiso 1 1 calc R U . . .
C28 C 0.0998(4) 0.78949(19) 0.32892(13) 0.0405(8) Uani 1 1 d . . . . .
H28A H 0.050368 0.831944 0.340167 0.061 Uiso 1 1 calc R U . . .
H28B H 0.185676 0.790642 0.347707 0.061 Uiso 1 1 calc R U . . .
H28C H 0.052683 0.746832 0.341570 0.061 Uiso 1 1 calc R U . . .
C29 C -0.1349(2) 0.38266(12) -0.08656(11) 0.0195(4) Uani 1 1 d . . . . .
C30 C -0.2338(3) 0.33599(13) -0.06913(11) 0.0239(5) Uani 1 1 d . . . . .
C31 C -0.2444(3) 0.27132(16) -0.09951(14) 0.0353(7) Uani 1 1 d . . . . .
H31 H -0.309586 0.238129 -0.088285 0.042 Uiso 1 1 calc R U . . .
C32 C -0.1622(4) 0.25505(17) -0.14526(15) 0.0452(9) Uani 1 1 d . . . . .
H32 H -0.172432 0.211401 -0.165749 0.054 Uiso 1 1 calc R U . . .
C33 C -0.0651(4) 0.30170(17) -0.16152(14) 0.0394(7) Uani 1 1 d . . . . .
H33 H -0.008462 0.289538 -0.192904 0.047 Uiso 1 1 calc R U . . .
C34 C -0.0486(3) 0.36668(14) -0.13254(12) 0.0257(5) Uani 1 1 d . . . . .
C35 C -0.3246(3) 0.35231(14) -0.01853(12) 0.0262(5) Uani 1 1 d . . . . .
H35 H -0.314986 0.403977 -0.008995 0.031 Uiso 1 1 calc R U . . .
C36 C -0.2850(3) 0.31003(16) 0.03592(13) 0.0358(7) Uani 1 1 d . . . . .
H36A H -0.292172 0.259006 0.027706 0.054 Uiso 1 1 calc R U . . .
H36B H -0.342571 0.322471 0.068605 0.054 Uiso 1 1 calc R U . . .
H36C H -0.194739 0.321518 0.046320 0.054 Uiso 1 1 calc R U . . .
C37 C -0.4685(3) 0.3389(2) -0.03336(15) 0.0429(8) Uani 1 1 d . . . . .
H37A H -0.492361 0.366266 -0.068310 0.064 Uiso 1 1 calc R U . . .
H37B H -0.523066 0.353766 -0.000302 0.064 Uiso 1 1 calc R U . . .
H37C H -0.481858 0.288095 -0.040920 0.064 Uiso 1 1 calc R U . . .
C38 C 0.0603(3) 0.41691(15) -0.15102(12) 0.0272(5) Uani 1 1 d . . . . .
H38 H 0.070642 0.453101 -0.119224 0.033 Uiso 1 1 calc R U . . .
C39 C 0.0257(3) 0.45714(19) -0.20757(14) 0.0383(7) Uani 1 1 d . . . . .
H39A H 0.013888 0.423041 -0.239640 0.058 Uiso 1 1 calc R U . . .
H39B H 0.096270 0.490127 -0.217462 0.058 Uiso 1 1 calc R U . . .
H39C H -0.055218 0.483885 -0.201675 0.058 Uiso 1 1 calc R U . . .
C40 C 0.1910(3) 0.3794(2) -0.15809(14) 0.0408(7) Uani 1 1 d . . . . .
H40A H 0.187256 0.347273 -0.191897 0.061 Uiso 1 1 calc R U . . .
H40B H 0.210230 0.351909 -0.122610 0.061 Uiso 1 1 calc R U . . .
H40C H 0.259685 0.414827 -0.164309 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.9035(18) . ?
Ga1 N1 1.9177(19) . ?
Ga1 Cl2 2.1529(7) . ?
Ga1 Cl1 2.1907(7) . ?
Ga2 N4 1.9036(19) . ?
Ga2 N3 1.9251(18) . ?
Ga2 Cl3 2.1660(7) . ?
Ga2 Cl4 2.1675(7) . ?
N1 C1 1.345(3) . ?
N1 C11 1.483(3) . ?
N2 C3 1.337(3) . ?
N2 C17 1.445(3) . ?
N3 C6 1.337(3) . ?
N3 C12 1.486(3) . ?
N4 C8 1.336(3) . ?
N4 C29 1.447(3) . ?
C1 C2 1.405(3) . ?
C1 C4 1.514(3) . ?
C2 C3 1.397(3) . ?
C3 C5 1.504(3) . ?
C6 C7 1.411(3) . ?
C6 C9 1.508(3) . ?
C7 C8 1.394(3) . ?
C8 C10 1.503(3) . ?
C11 C12 1.536(3) . ?
C11 C16 1.544(3) . ?
C12 C13 1.539(3) . ?
C13 C14 1.527(3) . ?
C14 C15 1.520(4) . ?
C15 C16 1.526(3) . ?
C17 C18 1.403(3) . ?
C17 C22 1.403(3) . ?
C18 C19 1.391(3) . ?
C18 C23 1.520(3) . ?
C19 C20 1.395(4) . ?
C20 C21 1.379(4) . ?
C21 C22 1.400(4) . ?
C22 C26 1.513(4) . ?
C23 C24 1.528(4) . ?
C23 C25 1.534(4) . ?
C26 C28 1.535(4) . ?
C26 C27 1.535(4) . ?
C29 C30 1.400(3) . ?
C29 C34 1.405(4) . ?
C30 C31 1.403(4) . ?
C30 C35 1.515(4) . ?
C31 C32 1.376(5) . ?
C32 C33 1.378(5) . ?
C33 C34 1.399(4) . ?
C34 C38 1.523(4) . ?
C35 C36 1.529(4) . ?
C35 C37 1.536(4) . ?
C38 C40 1.524(4) . ?
C38 C39 1.537(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 99.93(8) . . ?
N2 Ga1 Cl2 110.08(6) . . ?
N1 Ga1 Cl2 120.81(6) . . ?
N2 Ga1 Cl1 109.65(6) . . ?
N1 Ga1 Cl1 107.49(6) . . ?
Cl2 Ga1 Cl1 108.37(3) . . ?
N4 Ga2 N3 100.66(8) . . ?
N4 Ga2 Cl3 111.61(6) . . ?
N3 Ga2 Cl3 108.50(6) . . ?
N4 Ga2 Cl4 109.20(6) . . ?
N3 Ga2 Cl4 116.17(6) . . ?
Cl3 Ga2 Cl4 110.38(3) . . ?
C1 N1 C11 120.51(18) . . ?
C1 N1 Ga1 111.91(15) . . ?
C11 N1 Ga1 123.79(14) . . ?
C3 N2 C17 121.53(19) . . ?
C3 N2 Ga1 115.83(15) . . ?
C17 N2 Ga1 122.64(14) . . ?
C6 N3 C12 118.55(18) . . ?
C6 N3 Ga2 115.54(15) . . ?
C12 N3 Ga2 124.50(14) . . ?
C8 N4 C29 119.16(19) . . ?
C8 N4 Ga2 117.21(15) . . ?
C29 N4 Ga2 123.36(15) . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 C4 120.3(2) . . ?
C2 C1 C4 115.74(19) . . ?
C3 C2 C1 129.3(2) . . ?
N2 C3 C2 122.3(2) . . ?
N2 C3 C5 119.5(2) . . ?
C2 C3 C5 118.2(2) . . ?
N3 C6 C7 124.8(2) . . ?
N3 C6 C9 120.4(2) . . ?
C7 C6 C9 114.7(2) . . ?
C8 C7 C6 127.8(2) . . ?
N4 C8 C7 123.3(2) . . ?
N4 C8 C10 119.0(2) . . ?
C7 C8 C10 117.7(2) . . ?
N1 C11 C12 113.46(17) . . ?
N1 C11 C16 109.21(18) . . ?
C12 C11 C16 109.02(18) . . ?
N3 C12 C11 114.57(17) . . ?
N3 C12 C13 107.45(17) . . ?
C11 C12 C13 109.66(18) . . ?
C14 C13 C12 112.4(2) . . ?
C15 C14 C13 109.6(2) . . ?
C14 C15 C16 110.4(2) . . ?
C15 C16 C11 112.46(19) . . ?
C18 C17 C22 121.8(2) . . ?
C18 C17 N2 118.8(2) . . ?
C22 C17 N2 119.4(2) . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 C23 119.3(2) . . ?
C17 C18 C23 122.1(2) . . ?
C18 C19 C20 120.7(2) . . ?
C21 C20 C19 119.9(2) . . ?
C20 C21 C22 121.4(2) . . ?
C21 C22 C17 117.7(2) . . ?
C21 C22 C26 119.6(2) . . ?
C17 C22 C26 122.7(2) . . ?
C18 C23 C24 112.3(2) . . ?
C18 C23 C25 111.1(2) . . ?
C24 C23 C25 109.9(2) . . ?
C22 C26 C28 110.9(2) . . ?
C22 C26 C27 111.9(2) . . ?
C28 C26 C27 110.6(3) . . ?
C30 C29 C34 122.4(2) . . ?
C30 C29 N4 119.9(2) . . ?
C34 C29 N4 117.7(2) . . ?
C29 C30 C31 117.3(3) . . ?
C29 C30 C35 122.4(2) . . ?
C31 C30 C35 120.3(2) . . ?
C32 C31 C30 121.3(3) . . ?
C31 C32 C33 120.4(3) . . ?
C32 C33 C34 121.0(3) . . ?
C33 C34 C29 117.6(3) . . ?
C33 C34 C38 119.9(2) . . ?
C29 C34 C38 122.5(2) . . ?
C30 C35 C36 110.5(2) . . ?
C30 C35 C37 113.0(2) . . ?
C36 C35 C37 110.4(2) . . ?
C34 C38 C40 112.9(3) . . ?
C34 C38 C39 111.5(2) . . ?
C40 C38 C39 110.0(2) . . ?

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_bn00066_tw4
_database_code_depnum_ccdc_archive 'CCDC 2132253'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H65 Ga N4 O2'
_chemical_formula_sum            'C38 H65 Ga N4 O2'
_chemical_formula_weight         679.66
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.896(3)
_cell_length_b                   11.1691(13)
_cell_length_c                   16.8820(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.583(4)
_cell_angle_gamma                90
_cell_volume                     3734.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.746591
_exptl_absorpt_correction_T_min  0.435768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 60469 reflections, Rint = 0.0782
 (19222 with I > 3sig(I), Rint = 0.0670)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26209
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                25273
_reflns_number_total             26209
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.223
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 
;
 Flack x determined using 4140 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.313(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         26209
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1542P)²+4.6867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2049
_refine_special_details          'Refined as a 2-component perfect twin.,Twin'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C18A, C18B}
{C19A, C19B}
3. Restrained distances
 C18A-C20A \\sim C18A-C20B
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C16A \\sim C17A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C16B \\sim C17B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C20A \\sim C20B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C15B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20B) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C18A) = Uanis(C18B)
Uanis(C19A) = Uanis(C19B)
5. Others
 Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17B)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C18B)=Sof(H18B)=Sof(C19B)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C15A(H15A), C18A(H18A), C15B(H15B), C18B(H18B)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C12(H12), C13(H13)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C20A(H20A,H20B,H20C),
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C19A(H19A,H19B,H19C), C20B(H20D,
 H20E,H20F), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C19B(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.48792(5) 0.52166(7) 0.29877(4) 0.01434(18) Uani 1 1 d . . . . .
O1 O 0.5791(4) 0.5474(5) 0.3184(3) 0.0188(14) Uani 1 1 d . . . . .
O2 O 0.4273(4) 0.5840(5) 0.2039(4) 0.0178(13) Uani 1 1 d . . . . .
N1 N 0.4644(5) 0.5421(6) 0.4016(4) 0.0199(17) Uani 1 1 d . . . . .
N2 N 0.4757(4) 0.3455(6) 0.2911(4) 0.0169(14) Uani 1 1 d . . . . .
N3 N 0.6041(4) 0.6328(6) 0.2688(4) 0.0154(14) Uani 1 1 d . . . . .
N4 N 0.3846(5) 0.6854(6) 0.2080(4) 0.0175(14) Uani 1 1 d . . . . .
C1 C 0.4901(5) 0.6532(8) 0.4510(5) 0.0209(19) Uani 1 1 d . . . . .
H1 H 0.532521 0.674117 0.438736 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4433(7) 0.7618(8) 0.4215(5) 0.0243(19) Uani 1 1 d . . . . .
H2A H 0.425070 0.762493 0.359698 0.029 Uiso 1 1 calc R U . . .
H2B H 0.404799 0.756248 0.443605 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4826(7) 0.8765(8) 0.4524(6) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.451369 0.945562 0.436922 0.036 Uiso 1 1 calc R U . . .
H3B H 0.517169 0.886457 0.424182 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3785(6) 0.5044(12) 0.4718(5) 0.032(3) Uani 1 1 d . . . . .
H4A H 0.408570 0.506985 0.529734 0.047 Uiso 1 1 calc R U . . .
H4B H 0.342729 0.445342 0.466942 0.047 Uiso 1 1 calc R U . . .
H4C H 0.358260 0.583466 0.455651 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4182(5) 0.4695(8) 0.4152(5) 0.0216(19) Uani 1 1 d . . . . .
C6 C 0.4038(5) 0.3565(8) 0.3787(5) 0.0228(19) Uani 1 1 d . . . . .
H6 H 0.368078 0.314833 0.390151 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4343(5) 0.2951(8) 0.3275(6) 0.0214(19) Uani 1 1 d . . . . .
C8 C 0.4183(7) 0.1620(8) 0.3158(8) 0.036(3) Uani 1 1 d . . . . .
H8A H 0.415502 0.138244 0.258891 0.054 Uiso 1 1 calc R U . . .
H8B H 0.375016 0.146028 0.324796 0.054 Uiso 1 1 calc R U . . .
H8C H 0.454031 0.116087 0.356112 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5066(6) 0.2668(7) 0.2452(6) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.5694(6) 0.2124(7) 0.2878(8) 0.033(2) Uani 1 1 d . . . . .
C11 C 0.5964(7) 0.1325(9) 0.2434(10) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.638204 0.094108 0.270665 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5620(8) 0.1078(10) 0.1579(9) 0.045(4) Uani 1 1 d . . . . .
H12 H 0.580366 0.052583 0.128245 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5023(7) 0.1641(8) 0.1187(7) 0.035(3) Uani 1 1 d . . . . .
H13 H 0.480072 0.148121 0.061180 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4729(6) 0.2442(8) 0.1602(6) 0.024(2) Uani 1 1 d . . . . .
C21 C 0.6165(5) 0.5674(8) 0.1980(5) 0.0178(18) Uani 1 1 d . . . . .
C22 C 0.6466(6) 0.6574(8) 0.1506(6) 0.025(2) Uani 1 1 d . . . . .
H22A H 0.657943 0.614692 0.105388 0.030 Uiso 1 1 calc R U . . .
H22B H 0.612115 0.718529 0.124234 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7097(7) 0.7199(10) 0.2063(7) 0.033(2) Uani 1 1 d . . . . .
H23A H 0.746458 0.660947 0.228441 0.040 Uiso 1 1 calc R U . . .
H23B H 0.725140 0.780708 0.173715 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6924(7) 0.7795(9) 0.2779(7) 0.036(3) Uani 1 1 d . . . . .
H24A H 0.658823 0.843507 0.254841 0.043 Uiso 1 1 calc R U . . .
H24B H 0.733583 0.817696 0.315652 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6639(6) 0.6930(8) 0.3290(6) 0.025(2) Uani 1 1 d . . . . .
C26 C 0.6601(6) 0.4536(8) 0.2212(6) 0.025(2) Uani 1 1 d . . . . .
H26A H 0.707808 0.476015 0.243480 0.038 Uiso 1 1 calc R U . . .
H26B H 0.652845 0.403802 0.171348 0.038 Uiso 1 1 calc R U . . .
H26C H 0.647223 0.408548 0.263644 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5481(5) 0.5294(10) 0.1376(5) 0.0226(17) Uani 1 1 d . . . . .
H27A H 0.530300 0.462390 0.161747 0.034 Uiso 1 1 calc R U . . .
H27B H 0.553495 0.504419 0.084453 0.034 Uiso 1 1 calc R U . . .
H27C H 0.516578 0.596899 0.127915 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7190(7) 0.6086(11) 0.3834(7) 0.037(3) Uani 1 1 d . . . . .
H28A H 0.697683 0.541617 0.402874 0.055 Uiso 1 1 calc R U . . .
H28B H 0.748040 0.652865 0.431594 0.055 Uiso 1 1 calc R U . . .
H28C H 0.746268 0.577799 0.350178 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6380(8) 0.7706(10) 0.3876(7) 0.032(3) Uani 1 1 d . . . . .
H29A H 0.599813 0.819156 0.354392 0.049 Uiso 1 1 calc R U . . .
H29B H 0.674339 0.823327 0.420305 0.049 Uiso 1 1 calc R U . . .
H29C H 0.623420 0.718816 0.425446 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4055(6) 0.7889(7) 0.1643(6) 0.0206(19) Uani 1 1 d . . . . .
C31 C 0.3569(6) 0.8918(8) 0.1638(6) 0.027(2) Uani 1 1 d . . . . .
H31A H 0.364386 0.917781 0.222164 0.033 Uiso 1 1 calc R U . . .
H31B H 0.367778 0.960404 0.133222 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2827(6) 0.8601(8) 0.1242(6) 0.029(2) Uani 1 1 d . . . . .
H32A H 0.273291 0.839350 0.064511 0.035 Uiso 1 1 calc R U . . .
H32B H 0.253907 0.928993 0.127752 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2677(6) 0.7533(8) 0.1718(7) 0.028(2) Uani 1 1 d . . . . .
H33A H 0.219935 0.729522 0.145852 0.034 Uiso 1 1 calc R U . . .
H33B H 0.273734 0.777890 0.230028 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3129(6) 0.6446(8) 0.1730(6) 0.0237(19) Uani 1 1 d . . . . .
C35 C 0.4758(6) 0.8255(8) 0.2173(6) 0.024(2) Uani 1 1 d . . . . .
H35A H 0.476460 0.839380 0.274887 0.035 Uiso 1 1 calc R U . . .
H35B H 0.488769 0.899251 0.194839 0.035 Uiso 1 1 calc R U . . .
H35C H 0.507806 0.761680 0.216604 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4053(6) 0.7619(9) 0.0745(6) 0.027(2) Uani 1 1 d . . . . .
H36A H 0.414168 0.676501 0.069519 0.041 Uiso 1 1 calc R U . . .
H36B H 0.440455 0.809339 0.062248 0.041 Uiso 1 1 calc R U . . .
H36C H 0.361145 0.782572 0.034759 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3016(6) 0.5542(8) 0.2358(7) 0.031(2) Uani 1 1 d . . . . .
H37A H 0.328080 0.481779 0.236028 0.046 Uiso 1 1 calc R U . . .
H37B H 0.253560 0.533474 0.219770 0.046 Uiso 1 1 calc R U . . .
H37C H 0.315864 0.589773 0.291839 0.046 Uiso 1 1 calc R U . . .
C38 C 0.2940(6) 0.5840(9) 0.0867(6) 0.031(2) Uani 1 1 d . . . . .
H38A H 0.287641 0.645276 0.043308 0.047 Uiso 1 1 calc R U . . .
H38B H 0.252029 0.538666 0.076859 0.047 Uiso 1 1 calc R U . . .
H38C H 0.330298 0.529535 0.084990 0.047 Uiso 1 1 calc R U . . .
C20A C 0.3496(14) 0.244(3) 0.117(2) 0.034(6) Uani 0.54(6) 1 d . U P A 1
H20A H 0.310059 0.296368 0.096854 0.052 Uiso 0.54(6) 1 calc R U P A 1
H20B H 0.356265 0.221046 0.174780 0.052 Uiso 0.54(6) 1 calc R U P A 1
H20C H 0.342478 0.172090 0.081732 0.052 Uiso 0.54(6) 1 calc R U P A 1
C15A C 0.6089(11) 0.2394(17) 0.3709(14) 0.027(4) Uani 0.693(18) 1 d . . P B 1
H15A H 0.599867 0.324470 0.382314 0.033 Uiso 0.693(18) 1 calc R U P B 1
C16A C 0.6866(11) 0.225(2) 0.3887(12) 0.045(5) Uani 0.693(18) 1 d . . P B 1
H16A H 0.710885 0.269394 0.439527 0.068 Uiso 0.693(18) 1 calc R U P B 1
H16B H 0.698953 0.257034 0.341422 0.068 Uiso 0.693(18) 1 calc R U P B 1
H16C H 0.698774 0.140231 0.396255 0.068 Uiso 0.693(18) 1 calc R U P B 1
C17A C 0.5878(12) 0.162(2) 0.4301(11) 0.037(4) Uani 0.693(18) 1 d . . P B 1
H17A H 0.587335 0.077934 0.412971 0.056 Uiso 0.693(18) 1 calc R U P B 1
H17B H 0.542472 0.185085 0.429775 0.056 Uiso 0.693(18) 1 calc R U P B 1
H17C H 0.619699 0.171552 0.486632 0.056 Uiso 0.693(18) 1 calc R U P B 1
C18A C 0.4069(6) 0.3051(8) 0.1119(6) 0.024(2) Uani 0.54(6) 1 d . . P A 1
H18A H 0.407277 0.379929 0.144585 0.028 Uiso 0.54(6) 1 calc R U P A 1
C19A C 0.4069(7) 0.3512(14) 0.0274(6) 0.048(3) Uani 0.54(6) 1 d . . P A 1
H19A H 0.400322 0.284077 -0.011816 0.072 Uiso 0.54(6) 1 calc R U P A 1
H19B H 0.450192 0.390118 0.033172 0.072 Uiso 0.54(6) 1 calc R U P A 1
H19C H 0.370202 0.409143 0.006152 0.072 Uiso 0.54(6) 1 calc R U P A 1
C20B C 0.3431(14) 0.212(2) 0.083(2) 0.024(6) Uani 0.46(6) 1 d . U P A 2
H20D H 0.302227 0.254656 0.051130 0.037 Uiso 0.46(6) 1 calc R U P A 2
H20E H 0.336258 0.175647 0.132815 0.037 Uiso 0.46(6) 1 calc R U P A 2
H20F H 0.352783 0.148309 0.048322 0.037 Uiso 0.46(6) 1 calc R U P A 2
C15B C 0.602(2) 0.228(4) 0.397(2) 0.017(9) Uani 0.307(18) 1 d . U P B 2
H15B H 0.572265 0.283155 0.416804 0.020 Uiso 0.307(18) 1 calc R U P B 2
C16B C 0.6742(17) 0.287(3) 0.4158(18) 0.016(6) Uani 0.307(18) 1 d . . P B 2
H16D H 0.692269 0.307766 0.475150 0.024 Uiso 0.307(18) 1 calc R U P B 2
H16E H 0.670571 0.359210 0.381858 0.024 Uiso 0.307(18) 1 calc R U P B 2
H16F H 0.704570 0.229614 0.401872 0.024 Uiso 0.307(18) 1 calc R U P B 2
C17B C 0.609(2) 0.111(3) 0.443(2) 0.024(8) Uani 0.307(18) 1 d . . P B 2
H17D H 0.642138 0.060206 0.428308 0.035 Uiso 0.307(18) 1 calc R U P B 2
H17E H 0.565459 0.069699 0.427278 0.035 Uiso 0.307(18) 1 calc R U P B 2
H17F H 0.624825 0.125223 0.503474 0.035 Uiso 0.307(18) 1 calc R U P B 2
C18B C 0.4069(6) 0.3051(8) 0.1119(6) 0.024(2) Uani 0.46(6) 1 d . . P A 2
H18B H 0.396907 0.371783 0.145731 0.028 Uiso 0.46(6) 1 calc R U P A 2
C19B C 0.4069(7) 0.3512(14) 0.0274(6) 0.048(3) Uani 0.46(6) 1 d . . P A 2
H19D H 0.430406 0.428330 0.034486 0.072 Uiso 0.46(6) 1 calc R U P A 2
H19E H 0.360256 0.361454 -0.009155 0.072 Uiso 0.46(6) 1 calc R U P A 2
H19F H 0.430053 0.293552 0.002177 0.072 Uiso 0.46(6) 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 O1 1.850(7) . ?
Ga1 O2 1.833(6) . ?
Ga1 N1 1.962(7) . ?
Ga1 N2 1.983(7) . ?
O1 N3 1.470(9) . ?
O2 N4 1.458(9) . ?
N1 C1 1.496(11) . ?
N1 C5 1.335(12) . ?
N2 C7 1.333(11) . ?
N2 C9 1.452(12) . ?
N3 C21 1.493(10) . ?
N3 C25 1.495(12) . ?
N4 C30 1.510(11) . ?
N4 C34 1.496(14) . ?
C1 C1 1.574(15) 2_656 ?
C1 H1 1.0000 . ?
C1 C2 1.538(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.522(14) . ?
C3 C3 1.540(18) 2_656 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.503(13) . ?
C5 C6 1.395(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(14) . ?
C7 C8 1.523(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.417(15) . ?
C9 C14 1.406(15) . ?
C10 C11 1.394(17) . ?
C10 C15A 1.41(2) . ?
C10 C15B 1.76(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.42(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(13) . ?
C14 C18A 1.520(16) . ?
C14 C18B 1.520(16) . ?
C21 C22 1.538(12) . ?
C21 C26 1.539(13) . ?
C21 C27 1.529(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.536(14) . ?
C25 C28 1.544(16) . ?
C25 C29 1.538(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.532(14) . ?
C30 C35 1.513(15) . ?
C30 C36 1.544(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.526(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.534(13) . ?
C34 C37 1.536(12) . ?
C34 C38 1.539(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C18A 1.40(3) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.56(3) . ?
C15A C17A 1.49(3) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 1.0000 . ?
C18A C19A 1.518(13) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C20B C18B 1.64(3) . ?
C15B H15B 1.0000 . ?
C15B C16B 1.58(6) . ?
C15B C17B 1.51(5) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18B 1.0000 . ?
C18B C19B 1.518(13) . ?
C19B H19D 0.9798 . ?
C19B H19E 0.9804 . ?
C19B H19F 0.9792 . ?

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 N1 111.0(3) . . ?
O1 Ga1 N2 105.6(3) . . ?
O2 Ga1 O1 118.9(3) . . ?
O2 Ga1 N1 115.5(3) . . ?
O2 Ga1 N2 106.3(3) . . ?
N1 Ga1 N2 96.3(3) . . ?
N3 O1 Ga1 122.1(5) . . ?
N4 O2 Ga1 121.1(4) . . ?
C1 N1 Ga1 116.3(6) . . ?
C5 N1 Ga1 118.7(6) . . ?
C5 N1 C1 123.9(8) . . ?
C7 N2 Ga1 118.6(6) . . ?
C7 N2 C9 117.0(7) . . ?
C9 N2 Ga1 124.4(5) . . ?
O1 N3 C21 108.8(6) . . ?
O1 N3 C25 106.1(6) . . ?
C21 N3 C25 116.3(8) . . ?
O2 N4 C30 107.1(7) . . ?
O2 N4 C34 107.2(6) . . ?
C34 N4 C30 116.7(7) . . ?
N1 C1 C1 120.9(5) . 2_656 ?
N1 C1 H1 105.3 . . ?
N1 C1 C2 113.3(8) . . ?
C1 C1 H1 105.3 2_656 . ?
C2 C1 C1 105.5(6) . 2_656 ?
C2 C1 H1 105.3 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.6(10) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C2 C3 C3 112.4(6) . 2_656 ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C3 C3 H3A 109.1 2_656 . ?
C3 C3 H3B 109.1 2_656 . ?
H3A C3 H3B 107.8 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 121.9(9) . . ?
N1 C5 C6 122.6(9) . . ?
C6 C5 C4 115.5(9) . . ?
C5 C6 H6 115.2 . . ?
C5 C6 C7 129.5(9) . . ?
C7 C6 H6 115.2 . . ?
N2 C7 C6 124.4(8) . . ?
N2 C7 C8 120.0(9) . . ?
C6 C7 C8 115.6(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 119.1(9) . . ?
C14 C9 N2 119.4(9) . . ?
C14 C9 C10 121.5(9) . . ?
C9 C10 C15B 118.2(18) . . ?
C11 C10 C9 118.0(11) . . ?
C11 C10 C15A 117.5(13) . . ?
C11 C10 C15B 122.7(18) . . ?
C15A C10 C9 124.4(12) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(12) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(10) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.2(12) . . ?
C14 C13 H13 118.9 . . ?
C9 C14 C18A 122.7(8) . . ?
C9 C14 C18B 122.7(8) . . ?
C13 C14 C9 118.1(11) . . ?
C13 C14 C18A 119.2(10) . . ?
C13 C14 C18B 119.2(10) . . ?
N3 C21 C22 107.6(7) . . ?
N3 C21 C26 116.0(7) . . ?
N3 C21 C27 107.8(8) . . ?
C22 C21 C26 111.4(8) . . ?
C27 C21 C22 106.6(8) . . ?
C27 C21 C26 106.9(8) . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.3(8) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 C22 108.2(10) . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C23 C24 C25 113.8(9) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
N3 C25 C24 106.9(8) . . ?
N3 C25 C28 115.6(8) . . ?
N3 C25 C29 107.5(9) . . ?
C24 C25 C28 111.7(10) . . ?
C24 C25 C29 106.6(8) . . ?
C29 C25 C28 108.0(9) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C31 106.4(8) . . ?
N4 C30 C35 107.2(7) . . ?
N4 C30 C36 114.8(7) . . ?
C31 C30 C36 110.4(8) . . ?
C35 C30 C31 108.5(8) . . ?
C35 C30 C36 109.4(9) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.1(8) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
C31 C32 C33 107.5(8) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.4(9) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
N4 C34 C33 107.4(8) . . ?
N4 C34 C37 106.4(8) . . ?
N4 C34 C38 115.5(9) . . ?
C33 C34 C37 107.4(8) . . ?
C33 C34 C38 111.3(9) . . ?
C37 C34 C38 108.4(8) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
C10 C15A H15A 107.9 . . ?
C10 C15A C16A 114.3(18) . . ?
C10 C15A C17A 109.8(16) . . ?
C16A C15A H15A 107.9 . . ?
C17A C15A H15A 107.9 . . ?
C17A C15A C16A 108.9(16) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14 C18A H18A 103.4 . . ?
C20A C18A C14 113.4(12) . . ?
C20A C18A H18A 103.4 . . ?
C20A C18A C19A 118.3(17) . . ?
C19A C18A C14 112.6(10) . . ?
C19A C18A H18A 103.4 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
C10 C15B H15B 109.6 . . ?
C16B C15B C10 106(2) . . ?
C16B C15B H15B 109.6 . . ?
C17B C15B C10 113(3) . . ?
C17B C15B H15B 109.6 . . ?
C17B C15B C16B 109(3) . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C14 C18B C20B 112.7(11) . . ?
C14 C18B H18B 110.3 . . ?
C20B C18B H18B 110.3 . . ?
C19B C18B C14 112.6(10) . . ?
C19B C18B C20B 100.4(14) . . ?
C19B C18B H18B 110.3 . . ?
C18B C19B H19D 109.4 . . ?
C18B C19B H19E 109.4 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.4 . . ?
H19D C19B H19F 109.6 . . ?
H19E C19B H19F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O1 N3 C21 -92.9(7) . . . . ?
Ga1 O1 N3 C25 141.3(6) . . . . ?
Ga1 O2 N4 C30 114.5(7) . . . . ?
Ga1 O2 N4 C34 -119.5(6) . . . . ?
Ga1 N1 C1 C1 -147.3(10) . . . 2_656 ?
Ga1 N1 C1 C2 86.1(9) . . . . ?
Ga1 N1 C5 C4 -156.6(7) . . . . ?
Ga1 N1 C5 C6 23.8(12) . . . . ?
Ga1 N2 C7 C6 -7.0(13) . . . . ?
Ga1 N2 C7 C8 174.0(7) . . . . ?
Ga1 N2 C9 C10 93.0(9) . . . . ?
Ga1 N2 C9 C14 -88.4(10) . . . . ?
O1 Ga1 O2 N4 -108.1(6) . . . . ?
O1 N3 C21 C22 -176.6(8) . . . . ?
O1 N3 C21 C26 -51.0(11) . . . . ?
O1 N3 C21 C27 68.8(9) . . . . ?
O1 N3 C25 C24 178.0(8) . . . . ?
O1 N3 C25 C28 52.9(10) . . . . ?
O1 N3 C25 C29 -67.8(9) . . . . ?
O2 Ga1 O1 N3 10.9(6) . . . . ?
O2 N4 C30 C31 176.1(7) . . . . ?
O2 N4 C30 C35 -68.0(8) . . . . ?
O2 N4 C30 C36 53.8(11) . . . . ?
O2 N4 C34 C33 -176.3(6) . . . . ?
O2 N4 C34 C37 68.9(8) . . . . ?
O2 N4 C34 C38 -51.4(9) . . . . ?
N1 Ga1 O1 N3 -126.7(5) . . . . ?
N1 Ga1 O2 N4 27.6(7) . . . . ?
N1 C1 C2 C3 -160.5(7) . . . . ?
N1 C5 C6 C7 3.8(16) . . . . ?
N2 Ga1 O1 N3 130.1(5) . . . . ?
N2 Ga1 O2 N4 133.0(6) . . . . ?
N2 C9 C10 C11 176.8(9) . . . . ?
N2 C9 C10 C15A -7.4(18) . . . . ?
N2 C9 C10 C15B 7.7(19) . . . . ?
N2 C9 C14 C13 -177.2(9) . . . . ?
N2 C9 C14 C18A 4.0(13) . . . . ?
N2 C9 C14 C18B 4.0(13) . . . . ?
N3 C21 C22 C23 55.1(11) . . . . ?
N4 C30 C31 C32 -55.9(10) . . . . ?
C1 N1 C5 C4 11.2(14) . . . . ?
C1 N1 C5 C6 -168.4(9) . . . . ?
C1 C1 C2 C3 65.1(11) 2_656 . . . ?
C1 C2 C3 C3 -54.5(15) . . . 2_656 ?
C4 C5 C6 C7 -175.9(10) . . . . ?
C5 N1 C1 C1 44.7(16) . . . 2_656 ?
C5 N1 C1 C2 -82.0(11) . . . . ?
C5 C6 C7 N2 -13.5(17) . . . . ?
C5 C6 C7 C8 165.5(10) . . . . ?
C7 N2 C9 C10 -89.8(11) . . . . ?
C7 N2 C9 C14 88.8(10) . . . . ?
C9 N2 C7 C6 175.6(9) . . . . ?
C9 N2 C7 C8 -3.4(13) . . . . ?
C9 C10 C11 C12 0.7(16) . . . . ?
C9 C10 C15A C16A -149.4(13) . . . . ?
C9 C10 C15A C17A 88.0(18) . . . . ?
C9 C10 C15B C16B -123(2) . . . . ?
C9 C10 C15B C17B 117(3) . . . . ?
C9 C14 C18A C20A -88(2) . . . . ?
C9 C14 C18A C19A 134.2(10) . . . . ?
C9 C14 C18B C20B -113.0(16) . . . . ?
C9 C14 C18B C19B 134.2(10) . . . . ?
C10 C9 C14 C13 1.4(13) . . . . ?
C10 C9 C14 C18A -177.4(9) . . . . ?
C10 C9 C14 C18B -177.4(9) . . . . ?
C10 C11 C12 C13 0.7(17) . . . . ?
C11 C10 C15A C16A 26(2) . . . . ?
C11 C10 C15A C17A -96(2) . . . . ?
C11 C10 C15B C16B 68(3) . . . . ?
C11 C10 C15B C17B -51(4) . . . . ?
C11 C12 C13 C14 -1.2(17) . . . . ?
C12 C13 C14 C9 0.1(15) . . . . ?
C12 C13 C14 C18A 179.0(10) . . . . ?
C12 C13 C14 C18B 179.0(10) . . . . ?
C13 C14 C18A C20A 93(2) . . . . ?
C13 C14 C18A C19A -44.6(13) . . . . ?
C13 C14 C18B C20B 68.2(18) . . . . ?
C13 C14 C18B C19B -44.6(13) . . . . ?
C14 C9 C10 C11 -1.8(14) . . . . ?
C14 C9 C10 C15A 174.0(14) . . . . ?
C14 C9 C10 C15B -170.9(17) . . . . ?
C21 N3 C25 C24 56.9(10) . . . . ?
C21 N3 C25 C28 -68.2(11) . . . . ?
C21 N3 C25 C29 171.0(8) . . . . ?
C21 C22 C23 C24 -55.7(12) . . . . ?
C22 C23 C24 C25 56.3(14) . . . . ?
C23 C24 C25 N3 -55.6(13) . . . . ?
C23 C24 C25 C28 71.9(13) . . . . ?
C23 C24 C25 C29 -170.4(11) . . . . ?
C25 N3 C21 C22 -57.0(10) . . . . ?
C25 N3 C21 C26 68.6(10) . . . . ?
C25 N3 C21 C27 -171.6(8) . . . . ?
C26 C21 C22 C23 -73.2(10) . . . . ?
C27 C21 C22 C23 170.5(8) . . . . ?
C30 N4 C34 C33 -56.2(9) . . . . ?
C30 N4 C34 C37 -171.0(8) . . . . ?
C30 N4 C34 C38 68.7(9) . . . . ?
C30 C31 C32 C33 57.7(11) . . . . ?
C31 C32 C33 C34 -56.9(11) . . . . ?
C32 C33 C34 N4 55.5(11) . . . . ?
C32 C33 C34 C37 169.6(9) . . . . ?
C32 C33 C34 C38 -71.9(12) . . . . ?
C34 N4 C30 C31 56.0(9) . . . . ?
C34 N4 C30 C35 171.9(7) . . . . ?
C34 N4 C30 C36 -66.3(11) . . . . ?
C35 C30 C31 C32 -170.9(8) . . . . ?
C36 C30 C31 C32 69.2(11) . . . . ?
C15A C10 C11 C12 -175.4(14) . . . . ?
C15B C10 C11 C12 169.3(18) . . . . ?

_olex2_date_sample_data_collection 2021-11-11
_olex2_date_sample_submission    2021-11-01
_olex2_submission_original_sample_id OK-G140
_olex2_submission_special_instructions 'No special instructions were received'
