#------------------------------------------------------------------------------
#$Date: 2022-05-20 00:53:38 +0300 (Fri, 20 May 2022) $
#$Revision: 275556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130128.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_7130128
loop_
_publ_author_name
'Kassymbek, Aishabibi'
'Spasyuk, Denis M.'
'Dmitrienko, Anton'
'Pilkington, Melanie'
'Nikonov, Georgii I.'
_publ_section_title
;
 Facile C--H Bond Activation on a Transient Gallium Imide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01857H
_journal_year                    2022
_chemical_formula_moiety         'C37 H55 Ga N4 Si'
_chemical_formula_sum            'C37 H55 Ga N4 Si'
_chemical_formula_weight         653.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-21 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                109.708(3)
_cell_angle_beta                 93.827(3)
_cell_angle_gamma                97.512(3)
_cell_formula_units_Z            4
_cell_length_a                   9.8888(6)
_cell_length_b                   20.6827(13)
_cell_length_c                   21.1123(12)
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    152.11
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.19
_cell_volume                     4001.7(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      152.11
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119007
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.060
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1199 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.8949. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_recrystallization_method 'from toluene at -30C'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         19841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0226P)²+3.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16693
_reflns_number_total             19841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01857h2.cif
_cod_data_source_block           ak_azpy_152k_0m
_cod_database_code               7130128
_shelx_shelxl_version_number     2018/3
_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   0.878
_shelx_estimated_absorpt_t_min   0.808
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12A(H12A), C15A(H15A), C24A(H24A), C27A(H27A), C12(H12), C15(H15), C24(H24),
 C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 N4A(H4A), C3A(H3A), C8A(H8A), C9A(H9A), C10A(H10A), C20A(H20A), C21A(H21A),
 C22A(H22A), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A), C3(H3), C8(H8),
 C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32), C33(H33), C34(H34),
 C35(H35)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C5A(H5AA,H5AB,H5AC), C13A(H13A,H13B,H13C), C14A(H14A,
 H14B,H14C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C25A(H25A,H25B,H25C),
 C26A(H26A,H26B,H26C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C35A(H35A,
 H35B,H35C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C3AA(H3AA,H3AB,H3AC),
 C5(H5A,H5B,H5C), C13(H13D,H13E,H13F), C14(H14D,H14E,H14F), C16(H16D,H16E,H16F),
  C17(H17D,H17E,H17F), C25(H25D,H25E,H25F), C26(H26D,H26E,H26F), C29(H29D,H29E,
 H29F), C30(H30A,H30B,H30C), C36(H36D,H36E,H36F), C37(H37D,H37E,H37F), C38(H38A,
 H38B,H38C)
;
_olex2_exptl_crystal_mounting_method
'on a glass microloop covered with perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1A Ga 0.92921(2) 0.29198(2) 0.28977(2) 0.01701(5) Uani 1 1 d . . . . .
Si1A Si 1.07124(6) 0.42288(3) 0.24791(3) 0.02695(11) Uani 1 1 d . . . . .
N1A N 0.82127(14) 0.29311(7) 0.36546(7) 0.0169(3) Uani 1 1 d . . . . .
N2A N 0.78606(14) 0.22515(8) 0.21841(7) 0.0180(3) Uani 1 1 d . . . . .
N3A N 1.21591(18) 0.27318(10) 0.28809(9) 0.0344(4) Uani 1 1 d . . . . .
N4A N 0.95933(16) 0.38058(8) 0.28548(8) 0.0240(3) Uani 1 1 d . . . . .
H4A H 0.903261 0.407229 0.307917 0.029 Uiso 1 1 calc R . . . .
C1A C 0.6724(2) 0.23178(10) 0.42305(9) 0.0256(4) Uani 1 1 d . . . . .
H1AA H 0.747051 0.240488 0.459329 0.038 Uiso 1 1 calc GR . . . .
H1AB H 0.620083 0.185053 0.412536 0.038 Uiso 1 1 calc GR . . . .
H1AC H 0.611514 0.266410 0.437813 0.038 Uiso 1 1 calc GR . . . .
C2A C 0.73188(17) 0.23699(9) 0.36070(8) 0.0176(3) Uani 1 1 d . . . . .
C3A C 0.68518(17) 0.18155(9) 0.29992(9) 0.0181(3) Uani 1 1 d . . . . .
H3A H 0.638151 0.140398 0.304178 0.022 Uiso 1 1 calc R . . . .
C4A C 0.69937(17) 0.17933(9) 0.23326(9) 0.0186(3) Uani 1 1 d . . . . .
C5A C 0.6052(2) 0.12228(10) 0.17755(9) 0.0267(4) Uani 1 1 d . . . . .
H5AA H 0.534355 0.142319 0.159201 0.040 Uiso 1 1 calc GR . . . .
H5AB H 0.561497 0.088141 0.195829 0.040 Uiso 1 1 calc GR . . . .
H5AC H 0.658482 0.099301 0.141412 0.040 Uiso 1 1 calc GR . . . .
C6A C 0.78080(18) 0.22361(10) 0.14912(9) 0.0224(4) Uani 1 1 d . . . . .
C7A C 0.8621(2) 0.18330(10) 0.10439(9) 0.0273(4) Uani 1 1 d . . . . .
C8A C 0.8566(2) 0.18480(12) 0.03861(10) 0.0349(5) Uani 1 1 d . . . . .
H8A H 0.910947 0.158032 0.007707 0.042 Uiso 1 1 calc R . . . .
C9A C 0.7740(2) 0.22425(13) 0.01752(10) 0.0383(5) Uani 1 1 d . . . . .
H9A H 0.772708 0.224987 -0.027267 0.046 Uiso 1 1 calc R . . . .
C10A C 0.6931(2) 0.26268(12) 0.06168(10) 0.0341(5) Uani 1 1 d . . . . .
H10A H 0.635683 0.289318 0.046662 0.041 Uiso 1 1 calc R . . . .
C11A C 0.69419(19) 0.26313(10) 0.12830(9) 0.0257(4) Uani 1 1 d . . . . .
C12A C 0.6003(2) 0.30490(11) 0.17409(10) 0.0311(4) Uani 1 1 d . . . . .
H12A H 0.618272 0.301430 0.219909 0.037 Uiso 1 1 calc R . . . .
C13A C 0.6298(3) 0.38172(13) 0.18193(13) 0.0469(6) Uani 1 1 d . . . . .
H13A H 0.726984 0.400028 0.198655 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.572588 0.407809 0.214252 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.608902 0.386635 0.137906 0.070 Uiso 1 1 calc GR . . . .
C14A C 0.4490(2) 0.27602(15) 0.14800(14) 0.0481(6) Uani 1 1 d . . . . .
H14A H 0.428245 0.280076 0.103585 0.072 Uiso 1 1 calc GR . . . .
H14B H 0.391497 0.302513 0.179896 0.072 Uiso 1 1 calc GR . . . .
H14C H 0.430130 0.226947 0.143797 0.072 Uiso 1 1 calc GR . . . .
C15A C 0.9540(2) 0.13851(11) 0.12472(10) 0.0328(5) Uani 1 1 d . . . . .
H15A H 0.944029 0.144136 0.173029 0.039 Uiso 1 1 calc R . . . .
C16A C 1.1048(2) 0.16232(15) 0.12073(14) 0.0503(6) Uani 1 1 d . . . . .
H16A H 1.118539 0.155735 0.073549 0.075 Uiso 1 1 calc GR . . . .
H16B H 1.161834 0.134834 0.137550 0.075 Uiso 1 1 calc GR . . . .
H16C H 1.131006 0.211688 0.148522 0.075 Uiso 1 1 calc GR . . . .
C17A C 0.9117(3) 0.06081(13) 0.08228(13) 0.0505(6) Uani 1 1 d . . . . .
H17A H 0.814962 0.046000 0.085532 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.968851 0.033595 0.099436 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.924425 0.053300 0.034834 0.076 Uiso 1 1 calc GR . . . .
C18A C 0.84764(17) 0.35162(9) 0.42899(8) 0.0180(3) Uani 1 1 d . . . . .
C19A C 0.76757(18) 0.40500(9) 0.44055(9) 0.0218(4) Uani 1 1 d . . . . .
C20A C 0.7980(2) 0.46165(10) 0.50131(10) 0.0272(4) Uani 1 1 d . . . . .
H20A H 0.744442 0.497939 0.509742 0.033 Uiso 1 1 calc R . . . .
C21A C 0.9041(2) 0.46626(10) 0.54945(10) 0.0285(4) Uani 1 1 d . . . . .
H21A H 0.924179 0.505582 0.590136 0.034 Uiso 1 1 calc R . . . .
C22A C 0.9806(2) 0.41297(10) 0.53767(9) 0.0273(4) Uani 1 1 d . . . . .
H22A H 1.052764 0.415880 0.571042 0.033 Uiso 1 1 calc R . . . .
C23A C 0.95466(18) 0.35486(9) 0.47797(9) 0.0209(3) Uani 1 1 d . . . . .
C24A C 1.04371(19) 0.29846(10) 0.46832(9) 0.0257(4) Uani 1 1 d . . . . .
H24A H 1.007070 0.259803 0.424768 0.031 Uiso 1 1 calc R . . . .
C25A C 1.1921(2) 0.32653(12) 0.46294(12) 0.0379(5) Uani 1 1 d . . . . .
H25A H 1.193071 0.346733 0.427107 0.057 Uiso 1 1 calc GR . . . .
H25B H 1.245820 0.288410 0.452057 0.057 Uiso 1 1 calc GR . . . .
H25C H 1.232256 0.362391 0.506225 0.057 Uiso 1 1 calc GR . . . .
C26A C 1.0397(3) 0.26846(13) 0.52558(12) 0.0417(5) Uani 1 1 d . . . . .
H26A H 1.074181 0.305619 0.568940 0.063 Uiso 1 1 calc GR . . . .
H26B H 1.097388 0.232050 0.517352 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.944885 0.248554 0.527009 0.063 Uiso 1 1 calc GR . . . .
C27A C 0.64704(19) 0.40290(10) 0.39070(10) 0.0270(4) Uani 1 1 d . . . . .
H27A H 0.645595 0.362051 0.348315 0.032 Uiso 1 1 calc R . . . .
C28A C 0.6589(2) 0.46866(12) 0.37222(12) 0.0373(5) Uani 1 1 d . . . . .
H28A H 0.655634 0.509018 0.412806 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.582527 0.463934 0.338066 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.746146 0.475166 0.353946 0.056 Uiso 1 1 calc GR . . . .
C29A C 0.5110(2) 0.39344(12) 0.42018(13) 0.0401(5) Uani 1 1 d . . . . .
H29A H 0.501985 0.350631 0.430910 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.434221 0.390316 0.386901 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.510177 0.433329 0.461550 0.060 Uiso 1 1 calc GR . . . .
C30A C 1.08788(18) 0.24275(9) 0.29288(9) 0.0210(3) Uani 1 1 d . . . . .
C31A C 1.0673(2) 0.17826(10) 0.30005(10) 0.0259(4) Uani 1 1 d . . . . .
H31A H 0.977681 0.157446 0.303175 0.031 Uiso 1 1 calc R . . . .
C32A C 1.1774(3) 0.14436(12) 0.30265(12) 0.0421(5) Uani 1 1 d . . . . .
H32A H 1.163857 0.100128 0.307740 0.051 Uiso 1 1 calc R . . . .
C33A C 1.3070(2) 0.17452(14) 0.29789(12) 0.0453(6) Uani 1 1 d . . . . .
H33A H 1.383777 0.151582 0.299268 0.054 Uiso 1 1 calc R . . . .
C34A C 1.3222(2) 0.23835(14) 0.29113(12) 0.0423(6) Uani 1 1 d . . . . .
H34A H 1.411780 0.259548 0.288402 0.051 Uiso 1 1 calc R . . . .
C35A C 1.0823(3) 0.36654(15) 0.15897(12) 0.0494(6) Uani 1 1 d . . . . .
H35A H 1.122096 0.325613 0.159146 0.074 Uiso 1 1 calc GR . . . .
H35B H 1.140518 0.392875 0.137246 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.990070 0.351525 0.133806 0.074 Uiso 1 1 calc GR . . . .
C36A C 1.0083(3) 0.50496(13) 0.24984(15) 0.0470(6) Uani 1 1 d . . . . .
H36A H 0.913969 0.493660 0.227218 0.071 Uiso 1 1 calc GR . . . .
H36B H 1.067689 0.528688 0.226324 0.071 Uiso 1 1 calc GR . . . .
H36C H 1.010158 0.535510 0.296979 0.071 Uiso 1 1 calc GR . . . .
C37A C 1.2508(2) 0.44774(13) 0.29187(13) 0.0407(5) Uani 1 1 d . . . . .
H37A H 1.251787 0.481226 0.337686 0.061 Uiso 1 1 calc GR . . . .
H37B H 1.310168 0.468884 0.266365 0.061 Uiso 1 1 calc GR . . . .
H37C H 1.284380 0.406124 0.294605 0.061 Uiso 1 1 calc GR . . . .
Ga1 Ga 0.60886(2) 0.78992(2) 0.28005(2) 0.01736(5) Uani 1 1 d . . . . .
Si1 Si 0.36517(5) 0.86632(3) 0.24140(3) 0.02841(12) Uani 1 1 d . . . . .
N1 N 0.77803(14) 0.85068(7) 0.33483(7) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.70773(15) 0.72418(7) 0.21687(7) 0.0180(3) Uani 1 1 d . . . . .
N3 N 0.37638(17) 0.74923(10) 0.34136(9) 0.0317(4) Uani 1 1 d . . . . .
N4 N 0.51296(17) 0.83136(9) 0.23035(9) 0.0253(3) Uani 1 1 d . . . . .
C3AA C 1.01316(19) 0.86645(10) 0.39065(10) 0.0254(4) Uani 1 1 d . . . . .
H3AA H 1.016338 0.915766 0.396732 0.038 Uiso 1 1 calc GR . . . .
H3AB H 1.097872 0.851284 0.373764 0.038 Uiso 1 1 calc GR . . . .
H3AC H 1.004326 0.860000 0.434177 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.89141(17) 0.82381(9) 0.34025(8) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.90711(18) 0.75613(9) 0.29970(9) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.979793 0.737582 0.315561 0.025 Uiso 1 1 calc R . . . .
C4 C 0.82881(18) 0.71278(9) 0.23889(9) 0.0198(3) Uani 1 1 d . . . . .
C5 C 0.8910(2) 0.65160(11) 0.19659(10) 0.0317(4) Uani 1 1 d . . . . .
H5A H 0.819266 0.610543 0.177569 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.962296 0.641967 0.225129 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.931799 0.662694 0.159691 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.64956(19) 0.68639(9) 0.14711(9) 0.0214(4) Uani 1 1 d . . . . .
C7 C 0.6978(2) 0.70855(10) 0.09555(9) 0.0258(4) Uani 1 1 d . . . . .
C8 C 0.6409(2) 0.67078(12) 0.02854(10) 0.0359(5) Uani 1 1 d . . . . .
H8 H 0.673473 0.684626 -0.007018 0.043 Uiso 1 1 calc R . . . .
C9 C 0.5387(3) 0.61403(12) 0.01320(11) 0.0408(5) Uani 1 1 d . . . . .
H9 H 0.502099 0.588725 -0.032606 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4897(2) 0.59402(12) 0.06445(11) 0.0382(5) Uani 1 1 d . . . . .
H10 H 0.418075 0.555274 0.053552 0.046 Uiso 1 1 calc R . . . .
C11 C 0.5433(2) 0.62957(10) 0.13221(10) 0.0289(4) Uani 1 1 d . . . . .
C12 C 0.4859(2) 0.60525(11) 0.18663(11) 0.0380(5) Uani 1 1 d . . . . .
H12 H 0.532653 0.638703 0.231298 0.046 Uiso 1 1 calc R . . . .
C13 C 0.3339(3) 0.60655(19) 0.18741(18) 0.0749(10) Uani 1 1 d . . . . .
H13D H 0.314948 0.652384 0.189012 0.112 Uiso 1 1 calc GR . . . .
H13E H 0.304189 0.597415 0.227380 0.112 Uiso 1 1 calc GR . . . .
H13F H 0.283754 0.570703 0.146331 0.112 Uiso 1 1 calc GR . . . .
C14 C 0.5184(4) 0.53332(17) 0.18076(19) 0.0825(12) Uani 1 1 d . . . . .
H14D H 0.467222 0.498368 0.139413 0.124 Uiso 1 1 calc GR . . . .
H14E H 0.491674 0.522250 0.220263 0.124 Uiso 1 1 calc GR . . . .
H14F H 0.617120 0.533250 0.178830 0.124 Uiso 1 1 calc GR . . . .
C15 C 0.8078(2) 0.77177(11) 0.10917(10) 0.0322(4) Uani 1 1 d . . . . .
H15 H 0.836787 0.792341 0.159110 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7512(3) 0.82699(12) 0.08663(13) 0.0460(6) Uani 1 1 d . . . . .
H16D H 0.721934 0.807806 0.037743 0.069 Uiso 1 1 calc GR . . . .
H16E H 0.822869 0.867762 0.096956 0.069 Uiso 1 1 calc GR . . . .
H16F H 0.672418 0.840763 0.110776 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.9347(3) 0.75280(14) 0.07383(13) 0.0463(6) Uani 1 1 d . . . . .
H17D H 0.969622 0.716479 0.087197 0.069 Uiso 1 1 calc GR . . . .
H17E H 1.005984 0.794133 0.087061 0.069 Uiso 1 1 calc GR . . . .
H17F H 0.909913 0.735628 0.024617 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.77218(17) 0.92256(9) 0.37393(9) 0.0193(3) Uani 1 1 d . . . . .
C20 C 0.7322(2) 1.01068(10) 0.47609(10) 0.0288(4) Uani 1 1 d . . . . .
H20 H 0.711632 1.024176 0.521606 0.035 Uiso 1 1 calc R . . . .
C21 C 0.7502(2) 1.05977(10) 0.44556(10) 0.0323(4) Uani 1 1 d . . . . .
H21 H 0.742956 1.106776 0.470160 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7789(2) 1.04083(10) 0.37879(10) 0.0286(4) Uani 1 1 d . . . . .
H22 H 0.791829 1.075224 0.358236 0.034 Uiso 1 1 calc R . . . .
C23 C 0.78889(18) 0.97190(9) 0.34146(9) 0.0217(4) Uani 1 1 d . . . . .
C24 C 0.8209(2) 0.95129(10) 0.26828(10) 0.0248(4) Uani 1 1 d . . . . .
H24 H 0.773810 0.902315 0.244030 0.030 Uiso 1 1 calc R . . . .
C25 C 0.7662(3) 0.99622(12) 0.23128(12) 0.0420(6) Uani 1 1 d . . . . .
H25D H 0.669049 0.997822 0.237070 0.063 Uiso 1 1 calc GR . . . .
H25E H 0.775833 0.976185 0.182940 0.063 Uiso 1 1 calc GR . . . .
H25F H 0.818635 1.043487 0.250079 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.9743(2) 0.95201(15) 0.26405(13) 0.0472(6) Uani 1 1 d . . . . .
H26D H 1.024618 0.998326 0.291167 0.071 Uiso 1 1 calc GR . . . .
H26E H 0.992041 0.940775 0.216726 0.071 Uiso 1 1 calc GR . . . .
H26F H 1.004916 0.917393 0.281530 0.071 Uiso 1 1 calc GR . . . .
C27 C 0.74352(18) 0.94129(10) 0.44147(9) 0.0224(4) Uani 1 1 d . . . . .
C28 C 0.7252(2) 0.88988(10) 0.47870(9) 0.0268(4) Uani 1 1 d . . . . .
H28 H 0.742989 0.843883 0.447950 0.032 Uiso 1 1 calc R . . . .
C29 C 0.5780(2) 0.88007(13) 0.49685(12) 0.0411(5) Uani 1 1 d . . . . .
H29D H 0.559032 0.924412 0.527804 0.062 Uiso 1 1 calc GR . . . .
H29E H 0.567969 0.845166 0.518848 0.062 Uiso 1 1 calc GR . . . .
H29F H 0.513013 0.864379 0.455480 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.8283(3) 0.91336(12) 0.54315(10) 0.0395(5) Uani 1 1 d . . . . .
H30A H 0.921676 0.921714 0.531472 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.821455 0.876955 0.563340 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.807508 0.956385 0.575685 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.51082(18) 0.74461(9) 0.33729(9) 0.0215(4) Uani 1 1 d . . . . .
C32 C 0.5739(2) 0.70408(11) 0.36779(10) 0.0304(4) Uani 1 1 d . . . . .
H32 H 0.669194 0.702325 0.366065 0.036 Uiso 1 1 calc R . . . .
C33 C 0.4984(2) 0.66641(12) 0.40055(11) 0.0379(5) Uani 1 1 d . . . . .
H33 H 0.540805 0.638346 0.420800 0.046 Uiso 1 1 calc R . . . .
C34 C 0.3603(2) 0.67044(12) 0.40321(11) 0.0379(5) Uani 1 1 d . . . . .
H34 H 0.305105 0.644898 0.424705 0.045 Uiso 1 1 calc R . . . .
C35 C 0.3058(2) 0.71260(13) 0.37376(12) 0.0394(5) Uani 1 1 d . . . . .
H35 H 0.211383 0.716139 0.376463 0.047 Uiso 1 1 calc R . . . .
C36 C 0.2092(2) 0.79797(14) 0.21640(13) 0.0448(6) Uani 1 1 d . . . . .
H36D H 0.207938 0.767824 0.169162 0.067 Uiso 1 1 calc GR . . . .
H36E H 0.126804 0.820102 0.221138 0.067 Uiso 1 1 calc GR . . . .
H36F H 0.210732 0.770035 0.245748 0.067 Uiso 1 1 calc GR . . . .
C37 C 0.3499(3) 0.91995(17) 0.18622(16) 0.0580(8) Uani 1 1 d . . . . .
H37D H 0.427111 0.958580 0.199781 0.087 Uiso 1 1 calc GR . . . .
H37E H 0.263378 0.938485 0.191140 0.087 Uiso 1 1 calc GR . . . .
H37F H 0.351185 0.890872 0.138840 0.087 Uiso 1 1 calc GR . . . .
C38 C 0.3712(3) 0.92139(13) 0.33211(12) 0.0460(6) Uani 1 1 d . . . . .
H38A H 0.371141 0.892023 0.360108 0.069 Uiso 1 1 calc GR . . . .
H38B H 0.290613 0.944895 0.338276 0.069 Uiso 1 1 calc GR . . . .
H38C H 0.454919 0.956235 0.345702 0.069 Uiso 1 1 calc GR . . . .
H4 H 0.534(3) 0.8220(14) 0.1958(14) 0.049(8) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Ga1A N2A 94.61(6) . . ?
N1A Ga1A C30A 110.19(6) . . ?
N4A Ga1A N1A 108.98(6) . . ?
N4A Ga1A N2A 114.20(6) . . ?
N4A Ga1A C30A 119.35(7) . . ?
C30A Ga1A N2A 106.70(7) . . ?
N4A Si1A C35A 110.71(10) . . ?
N4A Si1A C36A 108.03(10) . . ?
N4A Si1A C37A 113.66(9) . . ?
C35A Si1A C36A 110.61(13) . . ?
C35A Si1A C37A 106.29(12) . . ?
C37A Si1A C36A 107.49(11) . . ?
C2A N1A Ga1A 119.80(11) . . ?
C2A N1A C18A 119.15(14) . . ?
C18A N1A Ga1A 120.75(11) . . ?
C4A N2A Ga1A 120.17(11) . . ?
C4A N2A C6A 119.32(14) . . ?
C6A N2A Ga1A 120.42(11) . . ?
C34A N3A C30A 117.88(19) . . ?
Si1A N4A Ga1A 134.89(10) . . ?
N1A C2A C1A 119.69(15) . . ?
N1A C2A C3A 123.99(15) . . ?
C3A C2A C1A 116.30(15) . . ?
C2A C3A C4A 128.01(16) . . ?
N2A C4A C3A 123.63(15) . . ?
N2A C4A C5A 120.08(15) . . ?
C3A C4A C5A 116.25(15) . . ?
C7A C6A N2A 119.93(16) . . ?
C11A C6A N2A 118.69(16) . . ?
C11A C6A C7A 121.38(17) . . ?
C6A C7A C15A 122.72(17) . . ?
C8A C7A C6A 118.00(19) . . ?
C8A C7A C15A 119.28(18) . . ?
C9A C8A C7A 121.5(2) . . ?
C8A C9A C10A 119.80(19) . . ?
C9A C10A C11A 121.3(2) . . ?
C6A C11A C12A 123.02(16) . . ?
C10A C11A C6A 118.03(18) . . ?
C10A C11A C12A 118.94(18) . . ?
C11A C12A C13A 111.39(18) . . ?
C11A C12A C14A 111.62(18) . . ?
C13A C12A C14A 109.75(19) . . ?
C7A C15A C16A 111.54(19) . . ?
C7A C15A C17A 112.26(18) . . ?
C16A C15A C17A 110.2(2) . . ?
C19A C18A N1A 119.72(15) . . ?
C19A C18A C23A 120.68(16) . . ?
C23A C18A N1A 119.59(15) . . ?
C18A C19A C27A 122.98(16) . . ?
C20A C19A C18A 118.41(17) . . ?
C20A C19A C27A 118.59(16) . . ?
C21A C20A C19A 121.70(18) . . ?
C22A C21A C20A 119.14(17) . . ?
C21A C22A C23A 121.77(17) . . ?
C18A C23A C24A 122.88(16) . . ?
C22A C23A C18A 118.28(17) . . ?
C22A C23A C24A 118.83(16) . . ?
C23A C24A C25A 110.53(17) . . ?
C23A C24A C26A 111.89(16) . . ?
C25A C24A C26A 110.24(17) . . ?
C19A C27A C28A 112.17(16) . . ?
C19A C27A C29A 110.33(17) . . ?
C28A C27A C29A 109.29(17) . . ?
N3A C30A Ga1A 119.49(14) . . ?
N3A C30A C31A 120.82(17) . . ?
C31A C30A Ga1A 119.69(13) . . ?
C32A C31A C30A 119.68(19) . . ?
C33A C32A C31A 120.0(2) . . ?
C34A C33A C32A 118.1(2) . . ?
N3A C34A C33A 123.5(2) . . ?
N1 Ga1 C31 108.39(7) . . ?
N2 Ga1 N1 94.55(6) . . ?
N2 Ga1 C31 110.46(7) . . ?
N4 Ga1 N1 113.36(7) . . ?
N4 Ga1 N2 107.28(7) . . ?
N4 Ga1 C31 119.84(8) . . ?
N4 Si1 C36 112.07(10) . . ?
N4 Si1 C37 109.41(11) . . ?
N4 Si1 C38 108.80(10) . . ?
C36 Si1 C37 106.79(13) . . ?
C38 Si1 C36 109.48(12) . . ?
C38 Si1 C37 110.29(14) . . ?
C2 N1 Ga1 119.96(12) . . ?
C2 N1 C18 120.70(14) . . ?
C18 N1 Ga1 119.05(11) . . ?
C4 N2 Ga1 119.59(12) . . ?
C4 N2 C6 119.19(14) . . ?
C6 N2 Ga1 121.20(11) . . ?
C35 N3 C31 118.13(18) . . ?
Si1 N4 Ga1 131.99(10) . . ?
N1 C2 C3AA 120.42(16) . . ?
N1 C2 C3 123.27(16) . . ?
C3 C2 C3AA 116.30(15) . . ?
C4 C3 C2 128.02(16) . . ?
N2 C4 C3 123.50(16) . . ?
N2 C4 C5 120.23(16) . . ?
C3 C4 C5 116.25(16) . . ?
C7 C6 N2 119.40(16) . . ?
C11 C6 N2 119.71(16) . . ?
C11 C6 C7 120.87(17) . . ?
C6 C7 C15 123.07(16) . . ?
C8 C7 C6 118.28(18) . . ?
C8 C7 C15 118.64(18) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 119.79(19) . . ?
C9 C10 C11 121.3(2) . . ?
C6 C11 C12 122.44(17) . . ?
C10 C11 C6 118.36(19) . . ?
C10 C11 C12 119.19(19) . . ?
C11 C12 C14 111.8(2) . . ?
C13 C12 C11 112.4(2) . . ?
C13 C12 C14 110.9(2) . . ?
C7 C15 C16 110.78(19) . . ?
C7 C15 C17 112.13(18) . . ?
C17 C15 C16 109.35(18) . . ?
C23 C18 N1 118.27(15) . . ?
C27 C18 N1 120.28(16) . . ?
C27 C18 C23 121.37(16) . . ?
C21 C20 C27 121.25(18) . . ?
C20 C21 C22 120.17(18) . . ?
C21 C22 C23 120.92(18) . . ?
C18 C23 C24 121.08(16) . . ?
C22 C23 C18 118.08(17) . . ?
C22 C23 C24 120.83(17) . . ?
C23 C24 C25 112.84(16) . . ?
C26 C24 C23 111.43(17) . . ?
C26 C24 C25 110.43(18) . . ?
C18 C27 C28 123.23(16) . . ?
C20 C27 C18 118.20(17) . . ?
C20 C27 C28 118.57(17) . . ?
C27 C28 C29 111.25(17) . . ?
C27 C28 C30 111.12(17) . . ?
C29 C28 C30 109.95(17) . . ?
N3 C31 Ga1 117.77(14) . . ?
N3 C31 C32 120.22(17) . . ?
C32 C31 Ga1 121.78(14) . . ?
C33 C32 C31 120.43(19) . . ?
C34 C33 C32 118.8(2) . . ?
C35 C34 C33 117.71(19) . . ?
N3 C35 C34 124.7(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1A N1A 1.9754(14) . ?
Ga1A N2A 1.9959(14) . ?
Ga1A N4A 1.8514(15) . ?
Ga1A C30A 1.9879(18) . ?
Si1A N4A 1.7181(16) . ?
Si1A C35A 1.866(3) . ?
Si1A C36A 1.872(2) . ?
Si1A C37A 1.870(2) . ?
N1A C2A 1.334(2) . ?
N1A C18A 1.452(2) . ?
N2A C4A 1.325(2) . ?
N2A C6A 1.450(2) . ?
N3A C30A 1.364(2) . ?
N3A C34A 1.359(3) . ?
C1A C2A 1.507(2) . ?
C2A C3A 1.402(2) . ?
C3A C4A 1.410(2) . ?
C4A C5A 1.508(2) . ?
C6A C7A 1.407(3) . ?
C6A C11A 1.404(3) . ?
C7A C8A 1.397(3) . ?
C7A C15A 1.518(3) . ?
C8A C9A 1.379(3) . ?
C9A C10A 1.380(3) . ?
C10A C11A 1.403(3) . ?
C11A C12A 1.520(3) . ?
C12A C13A 1.527(3) . ?
C12A C14A 1.527(3) . ?
C15A C16A 1.526(3) . ?
C15A C17A 1.537(3) . ?
C18A C19A 1.406(2) . ?
C18A C23A 1.408(2) . ?
C19A C20A 1.397(3) . ?
C19A C27A 1.523(2) . ?
C20A C21A 1.381(3) . ?
C21A C22A 1.381(3) . ?
C22A C23A 1.398(3) . ?
C23A C24A 1.520(3) . ?
C24A C25A 1.532(3) . ?
C24A C26A 1.534(3) . ?
C27A C28A 1.529(3) . ?
C27A C29A 1.536(3) . ?
C30A C31A 1.383(3) . ?
C31A C32A 1.378(3) . ?
C32A C33A 1.375(4) . ?
C33A C34A 1.365(4) . ?
Ga1 N1 1.9818(14) . ?
Ga1 N2 1.9704(14) . ?
Ga1 N4 1.8497(16) . ?
Ga1 C31 1.9902(18) . ?
Si1 N4 1.7092(17) . ?
Si1 C36 1.864(2) . ?
Si1 C37 1.871(3) . ?
Si1 C38 1.861(2) . ?
N1 C2 1.330(2) . ?
N1 C18 1.448(2) . ?
N2 C4 1.334(2) . ?
N2 C6 1.451(2) . ?
N3 C31 1.352(2) . ?
N3 C35 1.343(3) . ?
C3AA C2 1.509(2) . ?
C2 C3 1.408(2) . ?
C3 C4 1.400(2) . ?
C4 C5 1.514(2) . ?
C6 C7 1.404(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.401(3) . ?
C7 C15 1.519(3) . ?
C8 C9 1.376(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.398(3) . ?
C11 C12 1.516(3) . ?
C12 C13 1.508(4) . ?
C12 C14 1.529(4) . ?
C15 C16 1.531(3) . ?
C15 C17 1.530(3) . ?
C18 C23 1.408(2) . ?
C18 C27 1.405(2) . ?
C20 C21 1.374(3) . ?
C20 C27 1.397(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.398(3) . ?
C23 C24 1.525(3) . ?
C24 C25 1.527(3) . ?
C24 C26 1.524(3) . ?
C27 C28 1.521(3) . ?
C28 C29 1.535(3) . ?
C28 C30 1.539(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.383(3) . ?
C34 C35 1.372(3) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.841 -0.341 0.000 529.8 122.2 ?
2 0.223 0.410 0.685 23.5 0.0 ?
3 0.460 0.065 0.335 15.7 0.0 ?
4 0.540 0.935 0.665 15.7 0.0 ?
5 0.777 0.590 0.315 23.5 0.0 ?
