#------------------------------------------------------------------------------
#$Date: 2023-02-23 10:47:22 +0200 (Thu, 23 Feb 2023) $
#$Revision: 281103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712375.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712375
loop_
_publ_author_name
'Jaraba Cabrera, Diego'
'Lewis, Ryan'
'Díez-Poza, Carlos'
'Alvarez-Miguel, Lucia'
'Mosquera, Marta Elena Gonzalez'
'Hamilton, Alex'
'Whiteoak, Christopher J.'
_publ_section_title
;
 Group 13 Salphen compounds (In, Ga and Al): A comparison of their
 structural features and activities as catalysts for cyclic carbonate
 synthesis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00089C
_journal_year                    2023
_chemical_formula_moiety         'C36 H46 Ga I N2 O2'
_chemical_formula_sum            'C36 H46 Ga I N2 O2'
_chemical_formula_weight         735.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-06-08 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.779(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6466(3)
_cell_length_b                   18.2837(7)
_cell_length_c                   25.0241(11)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.70
_cell_volume                     3474.1(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL 2013/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            142440
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.564
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.9086.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         11584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²+2.6355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8570
_reflns_number_total             11584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00089c2.cif
_cod_data_source_block           megm_lamgail_a_0m
_cod_database_code               7712375
_shelxl_version_number           2013-3
_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.
;
_shelx_estimated_absorpt_t_max   0.858
_shelx_estimated_absorpt_t_min   0.637
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
 C24(H24), C30(H30)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.01932(2) 0.70697(2) 0.47092(2) 0.03515(5) Uani 1 1 d . . . . .
Ga1 Ga 0.31152(3) 0.64628(2) 0.50504(2) 0.02100(6) Uani 1 1 d . . . . .
O1 O 0.3136(2) 0.64240(8) 0.58014(6) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.4828(2) 0.71957(8) 0.51526(6) 0.0270(3) Uani 1 1 d . . . . .
N1 N 0.2725(2) 0.53680(10) 0.50050(7) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.3999(2) 0.62291(10) 0.43273(7) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.2650(3) 0.59141(12) 0.61241(9) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.2541(3) 0.60806(12) 0.66766(9) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.2824(3) 0.68645(13) 0.68891(9) 0.0282(5) Uani 1 1 d . . . . .
C4 C 0.1454(4) 0.73728(14) 0.65832(12) 0.0402(6) Uani 1 1 d . . . . .
H4A H 0.1510 0.7326 0.6195 0.060 Uiso 1 1 calc R U . . .
H4B H 0.1702 0.7880 0.6694 0.060 Uiso 1 1 calc R U . . .
H4C H 0.0274 0.7237 0.6665 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4681(4) 0.71314(14) 0.68160(11) 0.0362(6) Uani 1 1 d . . . . .
H5A H 0.5553 0.6825 0.7030 0.054 Uiso 1 1 calc R U . . .
H5B H 0.4818 0.7641 0.6936 0.054 Uiso 1 1 calc R U . . .
H5C H 0.4858 0.7099 0.6435 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2597(4) 0.69241(15) 0.74870(11) 0.0420(7) Uani 1 1 d . . . . .
H6A H 0.1415 0.6758 0.7544 0.063 Uiso 1 1 calc R U . . .
H6B H 0.2752 0.7434 0.7603 0.063 Uiso 1 1 calc R U . . .
H6C H 0.3479 0.6618 0.7697 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2163(3) 0.55110(13) 0.70063(9) 0.0279(5) Uani 1 1 d . . . . .
H7 H 0.2128 0.5618 0.7376 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1534(4) 0.41868(13) 0.72517(10) 0.0345(6) Uani 1 1 d . . . . .
C9 C 0.0264(5) 0.44372(16) 0.76361(12) 0.0515(8) Uani 1 1 d . . . . .
H9A H 0.0785 0.4846 0.7853 0.077 Uiso 1 1 calc R U . . .
H9B H 0.0029 0.4031 0.7873 0.077 Uiso 1 1 calc R U . . .
H9C H -0.0841 0.4596 0.7431 0.077 Uiso 1 1 calc R U . . .
C10 C 0.3300(5) 0.4001(2) 0.75641(16) 0.0753(13) Uani 1 1 d . . . . .
H10A H 0.4093 0.3812 0.7317 0.113 Uiso 1 1 calc R U . . .
H10B H 0.3135 0.3630 0.7836 0.113 Uiso 1 1 calc R U . . .
H10C H 0.3812 0.4442 0.7742 0.113 Uiso 1 1 calc R U . . .
C11 C 0.0740(7) 0.34958(17) 0.69724(14) 0.0726(13) Uani 1 1 d . . . . .
H11A H -0.0360 0.3621 0.6750 0.109 Uiso 1 1 calc R U . . .
H11B H 0.0500 0.3136 0.7245 0.109 Uiso 1 1 calc R U . . .
H11C H 0.1574 0.3289 0.6745 0.109 Uiso 1 1 calc R U . . .
C12 C 0.1824(3) 0.47813(12) 0.68373(9) 0.0276(5) Uani 1 1 d . . . . .
C13 C 0.1846(3) 0.46395(12) 0.63029(9) 0.0266(5) Uani 1 1 d . . . . .
H13 H 0.1574 0.4161 0.6171 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2264(3) 0.51894(11) 0.59403(9) 0.0232(4) Uani 1 1 d . . . . .
C15 C 0.2342(3) 0.49615(12) 0.54043(9) 0.0239(4) Uani 1 1 d . . . . .
H15 H 0.2090 0.4461 0.5326 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2776(3) 0.50712(12) 0.44842(9) 0.0228(4) Uani 1 1 d . . . . .
C17 C 0.2211(3) 0.43684(12) 0.43205(10) 0.0291(5) Uani 1 1 d . . . . .
H17 H 0.1748 0.4046 0.4566 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2333(3) 0.41505(13) 0.38004(10) 0.0334(5) Uani 1 1 d . . . . .
H18 H 0.1963 0.3672 0.3690 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2983(3) 0.46137(14) 0.34371(10) 0.0330(5) Uani 1 1 d . . . . .
H19 H 0.3055 0.4453 0.3079 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3530(3) 0.53091(13) 0.35905(9) 0.0289(5) Uani 1 1 d . . . . .
H20 H 0.3968 0.5629 0.3338 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3441(3) 0.55420(12) 0.41153(9) 0.0231(4) Uani 1 1 d . . . . .
C22 C 0.4783(3) 0.67101(13) 0.40566(9) 0.0256(4) Uani 1 1 d . . . . .
H22 H 0.4956 0.6584 0.3698 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5404(3) 0.74055(12) 0.42453(9) 0.0249(4) Uani 1 1 d . . . . .
C24 C 0.6173(3) 0.78520(12) 0.38746(9) 0.0282(5) Uani 1 1 d . . . . .
H24 H 0.6176 0.7689 0.3514 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6911(3) 0.85128(13) 0.40230(10) 0.0304(5) Uani 1 1 d . . . . .
C26 C 0.7840(4) 0.89989(14) 0.36434(11) 0.0381(6) Uani 1 1 d . . . . .
C27 C 0.8088(6) 0.86215(19) 0.31275(14) 0.0677(12) Uani 1 1 d . . . . .
H27A H 0.8776 0.8174 0.3205 0.102 Uiso 1 1 calc R U . . .
H27B H 0.8715 0.8947 0.2904 0.102 Uiso 1 1 calc R U . . .
H27C H 0.6936 0.8497 0.2935 0.102 Uiso 1 1 calc R U . . .
C28 C 0.6755(10) 0.9664(2) 0.3505(3) 0.155(3) Uani 1 1 d . . . . .
H28A H 0.5556 0.9517 0.3364 0.232 Uiso 1 1 calc R U . . .
H28B H 0.7277 0.9948 0.3232 0.232 Uiso 1 1 calc R U . . .
H28C H 0.6718 0.9963 0.3829 0.232 Uiso 1 1 calc R U . . .
C29 C 0.9629(8) 0.9204(4) 0.39042(18) 0.169(4) Uani 1 1 d . . . . .
H29A H 0.9516 0.9518 0.4216 0.253 Uiso 1 1 calc R U . . .
H29B H 1.0261 0.9468 0.3645 0.253 Uiso 1 1 calc R U . . .
H29C H 1.0283 0.8761 0.4023 0.253 Uiso 1 1 calc R U . . .
C30 C 0.6828(4) 0.87321(13) 0.45576(10) 0.0326(5) Uani 1 1 d . . . . .
H30 H 0.7288 0.9200 0.4662 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6128(3) 0.83204(12) 0.49426(9) 0.0268(5) Uani 1 1 d . . . . .
C32 C 0.6187(4) 0.85896(13) 0.55264(10) 0.0327(5) Uani 1 1 d . . . . .
C33 C 0.6949(5) 0.93644(16) 0.55997(12) 0.0516(8) Uani 1 1 d . . . . .
H33A H 0.8147 0.9371 0.5498 0.077 Uiso 1 1 calc R U . . .
H33B H 0.6977 0.9511 0.5977 0.077 Uiso 1 1 calc R U . . .
H33C H 0.6209 0.9706 0.5371 0.077 Uiso 1 1 calc R U . . .
C34 C 0.7407(4) 0.80775(15) 0.58896(10) 0.0389(6) Uani 1 1 d . . . . .
H34A H 0.6948 0.7577 0.5857 0.058 Uiso 1 1 calc R U . . .
H34B H 0.7455 0.8239 0.6264 0.058 Uiso 1 1 calc R U . . .
H34C H 0.8593 0.8090 0.5778 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4337(4) 0.86008(16) 0.56980(11) 0.0427(7) Uani 1 1 d . . . . .
H35A H 0.3582 0.8923 0.5457 0.064 Uiso 1 1 calc R U . . .
H35B H 0.4391 0.8782 0.6068 0.064 Uiso 1 1 calc R U . . .
H35C H 0.3850 0.8104 0.5679 0.064 Uiso 1 1 calc R U . . .
C36 C 0.5411(3) 0.76258(12) 0.47880(9) 0.0234(4) Uani 1 1 d . . . . .
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'
I I -0.4742 1.8119 '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'
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 I1 104.77(5) . . ?
O1 Ga1 N1 90.15(7) . . ?
O1 Ga1 N2 155.55(8) . . ?
O2 Ga1 I1 107.80(5) . . ?
O2 Ga1 O1 88.11(7) . . ?
O2 Ga1 N1 144.32(8) . . ?
O2 Ga1 N2 88.37(7) . . ?
N1 Ga1 I1 107.09(5) . . ?
N1 Ga1 N2 78.83(7) . . ?
N2 Ga1 I1 99.35(6) . . ?
C1 O1 Ga1 132.15(14) . . ?
C36 O2 Ga1 128.32(14) . . ?
C15 N1 Ga1 124.37(15) . . ?
C15 N1 C16 121.26(19) . . ?
C16 N1 Ga1 114.23(13) . . ?
C21 N2 Ga1 113.64(13) . . ?
C22 N2 Ga1 122.66(15) . . ?
C22 N2 C21 123.01(18) . . ?
O1 C1 C2 119.77(19) . . ?
O1 C1 C14 121.65(19) . . ?
C14 C1 C2 118.56(19) . . ?
C1 C2 C3 120.82(19) . . ?
C7 C2 C1 117.3(2) . . ?
C7 C2 C3 121.9(2) . . ?
C2 C3 C4 109.4(2) . . ?
C5 C3 C2 110.55(19) . . ?
C5 C3 C4 109.6(2) . . ?
C6 C3 C2 112.17(19) . . ?
C6 C3 C4 107.1(2) . . ?
C6 C3 C5 107.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7 117.4 . . ?
C2 C7 C12 125.2(2) . . ?
C12 C7 H7 117.4 . . ?
C9 C8 C10 109.8(3) . . ?
C9 C8 C11 106.8(3) . . ?
C9 C8 C12 111.7(2) . . ?
C10 C8 C11 109.3(3) . . ?
C10 C8 C12 108.4(2) . . ?
C11 C8 C12 110.9(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 C8 120.1(2) . . ?
C13 C12 C7 116.7(2) . . ?
C13 C12 C8 123.1(2) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(2) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C1 120.6(2) . . ?
C15 C14 C1 123.49(19) . . ?
C15 C14 C13 115.9(2) . . ?
N1 C15 C14 126.6(2) . . ?
N1 C15 H15 116.7 . . ?
C14 C15 H15 116.7 . . ?
C17 C16 N1 125.4(2) . . ?
C21 C16 N1 114.99(19) . . ?
C21 C16 C17 119.6(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 N2 114.63(18) . . ?
C20 C21 N2 125.6(2) . . ?
C20 C21 C16 119.8(2) . . ?
N2 C22 H22 116.9 . . ?
N2 C22 C23 126.2(2) . . ?
C23 C22 H22 116.9 . . ?
C24 C23 C22 116.6(2) . . ?
C24 C23 C36 120.6(2) . . ?
C36 C23 C22 122.5(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.5(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 123.4(2) . . ?
C24 C25 C30 116.6(2) . . ?
C30 C25 C26 120.0(2) . . ?
C27 C26 C25 112.5(2) . . ?
C28 C26 C25 109.3(3) . . ?
C28 C26 C27 107.5(3) . . ?
C29 C26 C25 110.0(3) . . ?
C29 C26 C27 106.9(4) . . ?
C29 C26 C28 110.7(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30 117.5 . . ?
C31 C30 C25 125.0(2) . . ?
C31 C30 H30 117.5 . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 C36 117.8(2) . . ?
C36 C31 C32 120.9(2) . . ?
C31 C32 C34 108.3(2) . . ?
C33 C32 C31 112.2(2) . . ?
C33 C32 C34 107.2(2) . . ?
C35 C32 C31 110.3(2) . . ?
C35 C32 C33 107.8(2) . . ?
C35 C32 C34 111.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 C23 122.0(2) . . ?
O2 C36 C31 119.68(19) . . ?
C23 C36 C31 118.3(2) . . ?
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 2.5499(3) . ?
Ga1 O1 1.8791(15) . ?
Ga1 O2 1.8701(16) . ?
Ga1 N1 2.0250(18) . ?
Ga1 N2 2.0500(17) . ?
O1 C1 1.315(3) . ?
O2 C36 1.322(3) . ?
N1 C15 1.306(3) . ?
N1 C16 1.417(3) . ?
N2 C21 1.410(3) . ?
N2 C22 1.299(3) . ?
C1 C2 1.428(3) . ?
C1 C14 1.422(3) . ?
C2 C3 1.535(3) . ?
C2 C7 1.380(3) . ?
C3 C4 1.536(4) . ?
C3 C5 1.532(4) . ?
C3 C6 1.530(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C12 1.414(3) . ?
C8 C9 1.516(4) . ?
C8 C10 1.517(5) . ?
C8 C11 1.534(4) . ?
C8 C12 1.536(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.364(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.416(3) . ?
C14 C15 1.412(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C16 C21 1.401(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.418(3) . ?
C23 C24 1.415(3) . ?
C23 C36 1.416(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(3) . ?
C25 C26 1.535(3) . ?
C25 C30 1.405(3) . ?
C26 C27 1.495(4) . ?
C26 C28 1.489(5) . ?
C26 C29 1.492(5) . ?
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 H30 0.9500 . ?
C30 C31 1.380(3) . ?
C31 C32 1.537(3) . ?
C31 C36 1.419(3) . ?
C32 C33 1.534(4) . ?
C32 C34 1.540(4) . ?
C32 C35 1.527(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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
I1 Ga1 O1 C1 93.4(2) . . . . ?
I1 Ga1 O2 C36 -64.16(19) . . . . ?
Ga1 O1 C1 C2 -169.54(16) . . . . ?
Ga1 O1 C1 C14 11.9(3) . . . . ?
Ga1 O2 C36 C23 -28.1(3) . . . . ?
Ga1 O2 C36 C31 154.14(17) . . . . ?
Ga1 N1 C15 C14 -5.2(3) . . . . ?
Ga1 N1 C16 C17 -166.67(19) . . . . ?
Ga1 N1 C16 C21 12.7(2) . . . . ?
Ga1 N2 C21 C16 -15.1(2) . . . . ?
Ga1 N2 C21 C20 165.92(19) . . . . ?
Ga1 N2 C22 C23 11.1(3) . . . . ?
O1 Ga1 O2 C36 -169.07(19) . . . . ?
O1 C1 C2 C3 5.4(3) . . . . ?
O1 C1 C2 C7 -174.9(2) . . . . ?
O1 C1 C14 C13 176.2(2) . . . . ?
O1 C1 C14 C15 -1.0(3) . . . . ?
O2 Ga1 O1 C1 -158.6(2) . . . . ?
N1 Ga1 O1 C1 -14.3(2) . . . . ?
N1 Ga1 O2 C36 103.3(2) . . . . ?
N1 C16 C17 C18 179.9(2) . . . . ?
N1 C16 C21 N2 1.7(3) . . . . ?
N1 C16 C21 C20 -179.2(2) . . . . ?
N2 Ga1 O1 C1 -76.8(3) . . . . ?
N2 Ga1 O2 C36 35.14(19) . . . . ?
N2 C22 C23 C24 -178.1(2) . . . . ?
N2 C22 C23 C36 7.4(4) . . . . ?
C1 C2 C3 C4 59.6(3) . . . . ?
C1 C2 C3 C5 -61.1(3) . . . . ?
C1 C2 C3 C6 178.4(2) . . . . ?
C1 C2 C7 C12 -2.0(4) . . . . ?
C1 C14 C15 N1 -1.7(4) . . . . ?
C2 C1 C14 C13 -2.3(3) . . . . ?
C2 C1 C14 C15 -179.5(2) . . . . ?
C2 C7 C12 C8 176.2(2) . . . . ?
C2 C7 C12 C13 -1.2(4) . . . . ?
C3 C2 C7 C12 177.7(2) . . . . ?
C7 C2 C3 C4 -120.0(2) . . . . ?
C7 C2 C3 C5 119.2(3) . . . . ?
C7 C2 C3 C6 -1.3(3) . . . . ?
C7 C12 C13 C14 2.7(4) . . . . ?
C8 C12 C13 C14 -174.6(2) . . . . ?
C9 C8 C12 C7 46.7(4) . . . . ?
C9 C8 C12 C13 -136.1(3) . . . . ?
C10 C8 C12 C7 -74.3(3) . . . . ?
C10 C8 C12 C13 102.9(3) . . . . ?
C11 C8 C12 C7 165.7(3) . . . . ?
C11 C8 C12 C13 -17.1(4) . . . . ?
C12 C13 C14 C1 -1.0(4) . . . . ?
C12 C13 C14 C15 176.4(2) . . . . ?
C13 C14 C15 N1 -179.0(2) . . . . ?
C14 C1 C2 C3 -176.0(2) . . . . ?
C14 C1 C2 C7 3.7(3) . . . . ?
C15 N1 C16 C17 9.2(3) . . . . ?
C15 N1 C16 C21 -171.5(2) . . . . ?
C16 N1 C15 C14 179.4(2) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C16 C21 N2 -178.9(2) . . . . ?
C17 C16 C21 C20 0.1(3) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 N2 178.2(2) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C21 N2 C22 C23 -179.0(2) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
C22 N2 C21 C16 174.1(2) . . . . ?
C22 N2 C21 C20 -4.8(4) . . . . ?
C22 C23 C24 C25 -175.9(2) . . . . ?
C22 C23 C36 O2 -0.4(4) . . . . ?
C22 C23 C36 C31 177.4(2) . . . . ?
C23 C24 C25 C26 176.9(2) . . . . ?
C23 C24 C25 C30 -1.5(4) . . . . ?
C24 C23 C36 O2 -174.6(2) . . . . ?
C24 C23 C36 C31 3.2(3) . . . . ?
C24 C25 C26 C27 -8.8(4) . . . . ?
C24 C25 C26 C28 110.5(4) . . . . ?
C24 C25 C26 C29 -127.8(4) . . . . ?
C24 C25 C30 C31 2.8(4) . . . . ?
C25 C30 C31 C32 176.6(2) . . . . ?
C25 C30 C31 C36 -1.0(4) . . . . ?
C26 C25 C30 C31 -175.7(3) . . . . ?
C30 C25 C26 C27 169.6(3) . . . . ?
C30 C25 C26 C28 -71.2(5) . . . . ?
C30 C25 C26 C29 50.5(5) . . . . ?
C30 C31 C32 C33 4.7(4) . . . . ?
C30 C31 C32 C34 -113.5(3) . . . . ?
C30 C31 C32 C35 124.8(3) . . . . ?
C30 C31 C36 O2 175.8(2) . . . . ?
C30 C31 C36 C23 -2.0(3) . . . . ?
C32 C31 C36 O2 -1.7(3) . . . . ?
C32 C31 C36 C23 -179.6(2) . . . . ?
C36 C23 C24 C25 -1.4(4) . . . . ?
C36 C31 C32 C33 -177.9(2) . . . . ?
C36 C31 C32 C34 64.0(3) . . . . ?
C36 C31 C32 C35 -57.7(3) . . . . ?
