#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:32:37 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704890.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_7704890
loop_
_publ_author_name
'Hock, Andreas'
'Werner, Luis'
'Luz, Christian'
'Radius, Udo'
_publ_section_title
;
 N-Heterocyclic carbene and cyclic (alkyl)(amino)carbene adducts of
 gallium hydrides, gallium chlorides and gallium hydrochlorides.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11108
_journal_page_last               11119
_journal_paper_doi               10.1039/d0dt02070b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C47 H70 Ga N3'
_chemical_formula_sum            'C47 H70 Ga N3'
_chemical_formula_weight         746.78
_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_method           SHELXL-2014/6
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.0810(10)
_cell_angle_beta                 99.0220(10)
_cell_angle_gamma                112.9620(10)
_cell_formula_units_Z            2
_cell_length_a                   10.53870(10)
_cell_length_b                   12.53250(10)
_cell_length_c                   18.49810(10)
_cell_measurement_reflns_used    29458
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.8670
_cell_measurement_theta_min      2.5650
_cell_volume                     2145.48(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.629
_diffrn_reflns_theta_min         2.504
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0337
_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)+(0.0480P)²+1.1507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8262
_reflns_number_total             8955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02070b2.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
'Adding full bibliography for 7704887--7704897.cif.'
_cod_original_cell_volume        2145.48(3)
_cod_database_code               7704890
_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.
;
_shelxl_version_number           2014/6
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
Ga1 Ga 0.72523(2) 0.55820(2) 0.22278(2) 0.01373(6) Uani 1 1 d . . . . .
C1 C 0.74530(14) 0.73437(12) 0.25987(7) 0.0133(2) Uani 1 1 d . . . . .
H41 H 0.6137(19) 0.4790(16) 0.3233(10) 0.017(4) Uiso 1 1 d . . . . .
N8 N 0.64178(12) 0.77084(10) 0.26931(6) 0.0136(2) Uani 1 1 d . . . . .
N11 N 0.86377(12) 0.83871(10) 0.27177(6) 0.0137(2) Uani 1 1 d . . . . .
C11 C 0.69543(14) 0.47214(12) 0.30627(7) 0.0138(3) Uani 1 1 d . . . . .
N37 N 0.67577(12) 0.34669(10) 0.28148(6) 0.0142(2) Uani 1 1 d . . . . .
C31 C 0.57979(15) 0.26356(12) 0.21188(8) 0.0145(3) Uani 1 1 d . . . . .
C10 C 0.83408(15) 0.93751(13) 0.28791(8) 0.0170(3) Uani 1 1 d . . . . .
H10 H 0.8979 1.0176 0.2976 0.020 Uiso 1 1 calc R U . . .
C2 C 0.48904(14) 0.69789(12) 0.25004(8) 0.0149(3) Uani 1 1 d . . . . .
C36 C 0.63748(15) 0.21683(12) 0.15677(8) 0.0158(3) Uani 1 1 d . . . . .
C7 C 0.42119(15) 0.67195(13) 0.30810(8) 0.0174(3) Uani 1 1 d . . . . .
C9 C 0.69493(15) 0.89501(12) 0.28676(8) 0.0167(3) Uani 1 1 d . . . . .
H9 H 0.6442 0.9401 0.2959 0.020 Uiso 1 1 calc R U . . .
C32 C 0.43011(15) 0.22388(12) 0.19657(8) 0.0171(3) Uani 1 1 d . . . . .
C3 C 0.41516(15) 0.66913(13) 0.17420(8) 0.0173(3) Uani 1 1 d . . . . .
C18 C 1.11360(15) 0.90042(12) 0.33275(8) 0.0164(3) Uani 1 1 d . . . . .
C45 C 0.96418(15) 0.55237(13) 0.36046(8) 0.0187(3) Uani 1 1 d . . . . .
H45A H 0.9587 0.4865 0.3227 0.028 Uiso 1 1 calc R U . . .
H45B H 1.0340 0.5672 0.4057 0.028 Uiso 1 1 calc R U . . .
H45C H 0.9909 0.6228 0.3418 0.028 Uiso 1 1 calc R U . . .
C17 C 1.25057(15) 0.92004(13) 0.32557(9) 0.0198(3) Uani 1 1 d . . . . .
H17 H 1.3251 0.9507 0.3688 0.024 Uiso 1 1 calc R U . . .
C19 C 0.91030(16) 0.78055(13) 0.12105(8) 0.0190(3) Uani 1 1 d . . . . .
H19 H 0.8207 0.7344 0.1331 0.023 Uiso 1 1 calc R U . . .
C14 C 1.02847(15) 0.82661(12) 0.19356(8) 0.0164(3) Uani 1 1 d . . . . .
C35 C 0.54560(16) 0.12678(14) 0.09202(8) 0.0210(3) Uani 1 1 d . . . . .
H35 H 0.5836 0.0943 0.0569 0.025 Uiso 1 1 calc R U . . .
C16 C 1.27667(16) 0.89460(13) 0.25523(9) 0.0218(3) Uani 1 1 d . . . . .
H16 H 1.3684 0.9082 0.2515 0.026 Uiso 1 1 calc R U . . .
C40 C 0.81876(15) 0.52143(13) 0.37842(8) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.27231(16) 0.61719(13) 0.28848(9) 0.0208(3) Uani 1 1 d . . . . .
H6 H 0.2239 0.6000 0.3260 0.025 Uiso 1 1 calc R U . . .
C22 C 1.08962(15) 0.93585(13) 0.41082(8) 0.0189(3) Uani 1 1 d . . . . .
H22 H 0.9871 0.8980 0.4067 0.023 Uiso 1 1 calc R U . . .
C33 C 0.34328(16) 0.13504(14) 0.13030(9) 0.0214(3) Uani 1 1 d . . . . .
H33 H 0.2452 0.1091 0.1205 0.026 Uiso 1 1 calc R U . . .
C13 C 1.00484(14) 0.85263(12) 0.26595(8) 0.0153(3) Uani 1 1 d . . . . .
C49 C 0.79647(15) 0.26488(13) 0.16167(8) 0.0180(3) Uani 1 1 d . . . . .
H49 H 0.8477 0.3230 0.2110 0.022 Uiso 1 1 calc R U . . .
C5 C 0.19609(16) 0.58820(13) 0.21450(9) 0.0218(3) Uani 1 1 d . . . . .
H5 H 0.0972 0.5525 0.2026 0.026 Uiso 1 1 calc R U . . .
C38 C 0.70282(16) 0.29874(13) 0.34780(8) 0.0181(3) Uani 1 1 d . . . . .
C4 C 0.26648(16) 0.61218(13) 0.15779(9) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.2139 0.5900 0.1079 0.025 Uiso 1 1 calc R U . . .
C15 C 1.16719(16) 0.84895(13) 0.19015(9) 0.0203(3) Uani 1 1 d . . . . .
H15 H 1.1868 0.8329 0.1432 0.024 Uiso 1 1 calc R U . . .
C34 C 0.39955(17) 0.08491(14) 0.07906(8) 0.0237(3) Uani 1 1 d . . . . .
H34 H 0.3399 0.0237 0.0363 0.028 Uiso 1 1 calc R U . . .
C28 C 0.50123(16) 0.70625(15) 0.39052(8) 0.0213(3) Uani 1 1 d . . . . .
H28 H 0.6025 0.7312 0.3927 0.026 Uiso 1 1 calc R U . . .
C39 C 0.77730(16) 0.41360(13) 0.41353(8) 0.0195(3) Uani 1 1 d . . . . .
H39A H 0.8615 0.4145 0.4442 0.023 Uiso 1 1 calc R U . . .
H39B H 0.7137 0.4171 0.4456 0.023 Uiso 1 1 calc R U . . .
C43 C 0.82370(16) 0.63100(13) 0.43245(8) 0.0206(3) Uani 1 1 d . . . . .
H43A H 0.8445 0.6960 0.4087 0.031 Uiso 1 1 calc R U . . .
H43B H 0.8964 0.6544 0.4781 0.031 Uiso 1 1 calc R U . . .
H43C H 0.7333 0.6114 0.4445 0.031 Uiso 1 1 calc R U . . .
C51 C 0.83302(17) 0.32965(14) 0.09961(8) 0.0225(3) Uani 1 1 d . . . . .
H51A H 0.7822 0.2744 0.0508 0.034 Uiso 1 1 calc R U . . .
H51B H 0.9335 0.3601 0.1037 0.034 Uiso 1 1 calc R U . . .
H51C H 0.8063 0.3950 0.1055 0.034 Uiso 1 1 calc R U . . .
C46 C 0.35568(16) 0.27723(13) 0.24623(9) 0.0201(3) Uani 1 1 d . . . . .
H46 H 0.4257 0.3294 0.2936 0.024 Uiso 1 1 calc R U . . .
C42 C 0.79888(19) 0.23440(15) 0.33690(9) 0.0263(3) Uani 1 1 d . . . . .
H42A H 0.7523 0.1674 0.2929 0.039 Uiso 1 1 calc R U . . .
H42B H 0.8171 0.2064 0.3808 0.039 Uiso 1 1 calc R U . . .
H42C H 0.8872 0.2892 0.3302 0.039 Uiso 1 1 calc R U . . .
C24 C 1.16266(17) 0.89296(14) 0.47026(9) 0.0239(3) Uani 1 1 d . . . . .
H24A H 1.1343 0.8084 0.4522 0.036 Uiso 1 1 calc R U . . .
H24B H 1.1354 0.9084 0.5167 0.036 Uiso 1 1 calc R U . . .
H24C H 1.2640 0.9352 0.4791 0.036 Uiso 1 1 calc R U . . .
C44 C 0.56816(19) 0.20955(15) 0.36364(9) 0.0277(3) Uani 1 1 d . . . . .
H44A H 0.5084 0.2485 0.3745 0.042 Uiso 1 1 calc R U . . .
H44B H 0.5943 0.1819 0.4063 0.042 Uiso 1 1 calc R U . . .
H44C H 0.5176 0.1424 0.3200 0.042 Uiso 1 1 calc R U . . .
C48 C 0.23147(17) 0.18221(14) 0.26604(10) 0.0245(3) Uani 1 1 d . . . . .
H48A H 0.1578 0.1345 0.2207 0.037 Uiso 1 1 calc R U . . .
H48B H 0.1945 0.2211 0.3009 0.037 Uiso 1 1 calc R U . . .
H48C H 0.2643 0.1315 0.2889 0.037 Uiso 1 1 calc R U . . .
C21 C 0.92994(19) 0.69681(17) 0.05740(9) 0.0307(4) Uani 1 1 d . . . . .
H21A H 1.0110 0.7418 0.0402 0.046 Uiso 1 1 calc R U . . .
H21B H 0.8465 0.6614 0.0160 0.046 Uiso 1 1 calc R U . . .
H21C H 0.9447 0.6347 0.0761 0.046 Uiso 1 1 calc R U . . .
C25 C 0.48987(17) 0.70601(15) 0.11297(8) 0.0229(3) Uani 1 1 d . . . . .
H25 H 0.5899 0.7225 0.1311 0.028 Uiso 1 1 calc R U . . .
C23 C 1.14173(17) 1.07257(14) 0.43758(9) 0.0236(3) Uani 1 1 d . . . . .
H23A H 1.2396 1.1120 0.4364 0.035 Uiso 1 1 calc R U . . .
H23B H 1.1329 1.0936 0.4884 0.035 Uiso 1 1 calc R U . . .
H23C H 1.0852 1.0975 0.4046 0.035 Uiso 1 1 calc R U . . .
C30 C 0.48352(18) 0.81289(16) 0.43491(9) 0.0274(3) Uani 1 1 d . . . . .
H30A H 0.5210 0.8799 0.4137 0.041 Uiso 1 1 calc R U . . .
H30B H 0.5341 0.8345 0.4870 0.041 Uiso 1 1 calc R U . . .
H30C H 0.3844 0.7910 0.4318 0.041 Uiso 1 1 calc R U . . .
C50 C 0.84881(18) 0.16598(15) 0.15476(9) 0.0260(3) Uani 1 1 d . . . . .
H50A H 0.8179 0.1196 0.1900 0.039 Uiso 1 1 calc R U . . .
H50B H 0.9508 0.2018 0.1658 0.039 Uiso 1 1 calc R U . . .
H50C H 0.8104 0.1147 0.1041 0.039 Uiso 1 1 calc R U . . .
C27 C 0.48550(19) 0.82237(16) 0.10028(9) 0.0276(3) Uani 1 1 d . . . . .
H27A H 0.3885 0.8088 0.0826 0.041 Uiso 1 1 calc R U . . .
H27B H 0.5370 0.8473 0.0632 0.041 Uiso 1 1 calc R U . . .
H27C H 0.5283 0.8839 0.1471 0.041 Uiso 1 1 calc R U . . .
C29 C 0.45087(19) 0.60070(17) 0.42648(10) 0.0304(4) Uani 1 1 d . . . . .
H29A H 0.3537 0.5790 0.4283 0.046 Uiso 1 1 calc R U . . .
H29B H 0.5093 0.6235 0.4770 0.046 Uiso 1 1 calc R U . . .
H29C H 0.4581 0.5334 0.3967 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8963(2) 0.88492(16) 0.09440(10) 0.0332(4) Uani 1 1 d . . . . .
H20A H 0.8817 0.9354 0.1345 0.050 Uiso 1 1 calc R U . . .
H20B H 0.8168 0.8543 0.0511 0.050 Uiso 1 1 calc R U . . .
H20C H 0.9817 0.9308 0.0808 0.050 Uiso 1 1 calc R U . . .
C47 C 0.30162(18) 0.35409(15) 0.20670(11) 0.0304(4) Uani 1 1 d . . . . .
H47A H 0.3804 0.4176 0.1979 0.046 Uiso 1 1 calc R U . . .
H47B H 0.2552 0.3877 0.2382 0.046 Uiso 1 1 calc R U . . .
H47C H 0.2353 0.3052 0.1591 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4284(2) 0.60758(18) 0.03869(9) 0.0333(4) Uani 1 1 d . . . . .
H26A H 0.4318 0.5356 0.0479 0.050 Uiso 1 1 calc R U . . .
H26B H 0.4832 0.6331 0.0030 0.050 Uiso 1 1 calc R U . . .
H26C H 0.3315 0.5922 0.0184 0.050 Uiso 1 1 calc R U . . .
H1 H 0.858(2) 0.5806(18) 0.2021(11) 0.024(5) Uiso 1 1 d . . . . .
H2 H 0.603(2) 0.509(2) 0.1560(12) 0.039(6) 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 0.0181 0.0091 '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 -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
C11 Ga1 C1 110.70(5) . . ?
C11 Ga1 H1 114.5(8) . . ?
C1 Ga1 H1 101.3(8) . . ?
C11 Ga1 H2 115.2(9) . . ?
C1 Ga1 H2 100.7(9) . . ?
H1 Ga1 H2 112.5(11) . . ?
N8 C1 N11 103.93(11) . . ?
N8 C1 Ga1 128.58(10) . . ?
N11 C1 Ga1 127.14(10) . . ?
C1 N8 C9 111.29(11) . . ?
C1 N8 C2 127.86(11) . . ?
C9 N8 C2 119.75(11) . . ?
C1 N11 C10 111.33(11) . . ?
C1 N11 C13 127.53(11) . . ?
C10 N11 C13 121.08(11) . . ?
N37 C11 C40 101.38(11) . . ?
N37 C11 Ga1 112.29(8) . . ?
C40 C11 Ga1 117.41(9) . . ?
N37 C11 H41 113.3(11) . . ?
C40 C11 H41 105.9(10) . . ?
Ga1 C11 H41 106.5(10) . . ?
C31 N37 C11 123.72(11) . . ?
C31 N37 C38 118.46(11) . . ?
C11 N37 C38 111.21(10) . . ?
C32 C31 C36 118.60(12) . . ?
C32 C31 N37 123.10(12) . . ?
C36 C31 N37 118.28(12) . . ?
C9 C10 N11 106.71(12) . . ?
C9 C10 H10 126.6 . . ?
N11 C10 H10 126.6 . . ?
C7 C2 C3 123.12(13) . . ?
C7 C2 N8 119.14(12) . . ?
C3 C2 N8 117.30(12) . . ?
C35 C36 C31 119.41(13) . . ?
C35 C36 C49 117.14(12) . . ?
C31 C36 C49 123.35(12) . . ?
C2 C7 C6 117.30(13) . . ?
C2 C7 C28 123.03(13) . . ?
C6 C7 C28 119.59(13) . . ?
C10 C9 N8 106.75(12) . . ?
C10 C9 H9 126.6 . . ?
N8 C9 H9 126.6 . . ?
C33 C32 C31 119.46(13) . . ?
C33 C32 C46 116.49(13) . . ?
C31 C32 C46 123.97(13) . . ?
C4 C3 C2 116.96(13) . . ?
C4 C3 C25 120.48(13) . . ?
C2 C3 C25 122.38(13) . . ?
C17 C18 C13 117.21(13) . . ?
C17 C18 C22 119.72(13) . . ?
C13 C18 C22 123.02(13) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C16 C17 C18 120.96(14) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C14 C19 C20 110.68(12) . . ?
C14 C19 C21 112.98(13) . . ?
C20 C19 C21 110.57(14) . . ?
C14 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C15 C14 C13 116.99(13) . . ?
C15 C14 C19 120.52(13) . . ?
C13 C14 C19 122.45(13) . . ?
C34 C35 C36 121.52(13) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C17 C16 C15 120.45(14) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C43 C40 C45 109.29(12) . . ?
C43 C40 C39 110.49(11) . . ?
C45 C40 C39 110.75(12) . . ?
C43 C40 C11 112.32(12) . . ?
C45 C40 C11 112.68(11) . . ?
C39 C40 C11 101.11(11) . . ?
C5 C6 C7 121.15(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C18 C22 C24 112.31(12) . . ?
C18 C22 C23 110.84(12) . . ?
C24 C22 C23 109.58(12) . . ?
C18 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C34 C33 C32 121.59(14) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C18 C13 C14 123.05(13) . . ?
C18 C13 N11 118.02(12) . . ?
C14 C13 N11 118.73(12) . . ?
C36 C49 C51 110.38(12) . . ?
C36 C49 C50 112.77(13) . . ?
C51 C49 C50 108.83(12) . . ?
C36 C49 H49 108.2 . . ?
C51 C49 H49 108.2 . . ?
C50 C49 H49 108.2 . . ?
C6 C5 C4 120.21(14) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N37 C38 C44 114.46(12) . . ?
N37 C38 C42 110.92(11) . . ?
C44 C38 C42 106.98(13) . . ?
N37 C38 C39 102.24(11) . . ?
C44 C38 C39 110.52(12) . . ?
C42 C38 C39 111.80(13) . . ?
C5 C4 C3 121.22(14) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C16 C15 C14 121.33(13) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C33 C34 C35 119.23(14) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C7 C28 C29 111.81(14) . . ?
C7 C28 C30 109.51(12) . . ?
C29 C28 C30 110.43(13) . . ?
C7 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C38 C39 C40 107.45(11) . . ?
C38 C39 H39A 110.2 . . ?
C40 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C32 C46 C47 109.71(13) . . ?
C32 C46 C48 113.33(12) . . ?
C47 C46 C48 109.29(13) . . ?
C32 C46 H46 108.1 . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C25 C26 112.69(14) . . ?
C3 C25 C27 109.95(12) . . ?
C26 C25 C27 110.85(13) . . ?
C3 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 C11 2.0294(13) . ?
Ga1 C1 2.1094(13) . ?
Ga1 H1 1.439(19) . ?
Ga1 H2 1.48(2) . ?
C1 N8 1.3604(17) . ?
C1 N11 1.3625(17) . ?
N8 C9 1.3881(18) . ?
N8 C2 1.4532(17) . ?
N11 C10 1.3865(18) . ?
N11 C13 1.4515(17) . ?
C11 N37 1.4795(17) . ?
C11 C40 1.5469(19) . ?
C11 H41 0.990(18) . ?
N37 C31 1.4374(17) . ?
N37 C38 1.4930(17) . ?
C31 C32 1.419(2) . ?
C31 C36 1.4196(19) . ?
C10 C9 1.346(2) . ?
C10 H10 0.9300 . ?
C2 C7 1.397(2) . ?
C2 C3 1.402(2) . ?
C36 C35 1.399(2) . ?
C36 C49 1.5245(19) . ?
C7 C6 1.399(2) . ?
C7 C28 1.518(2) . ?
C9 H9 0.9300 . ?
C32 C33 1.398(2) . ?
C32 C46 1.5252(19) . ?
C3 C4 1.400(2) . ?
C3 C25 1.515(2) . ?
C18 C17 1.399(2) . ?
C18 C13 1.400(2) . ?
C18 C22 1.5246(19) . ?
C45 C40 1.5332(19) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C17 C16 1.380(2) . ?
C17 H17 0.9300 . ?
C19 C14 1.526(2) . ?
C19 C20 1.526(2) . ?
C19 C21 1.531(2) . ?
C19 H19 0.9800 . ?
C14 C15 1.391(2) . ?
C14 C13 1.4059(19) . ?
C35 C34 1.383(2) . ?
C35 H35 0.9300 . ?
C16 C15 1.384(2) . ?
C16 H16 0.9300 . ?
C40 C43 1.5280(19) . ?
C40 C39 1.541(2) . ?
C6 C5 1.380(2) . ?
C6 H6 0.9300 . ?
C22 C24 1.535(2) . ?
C22 C23 1.538(2) . ?
C22 H22 0.9800 . ?
C33 C34 1.380(2) . ?
C33 H33 0.9300 . ?
C49 C51 1.532(2) . ?
C49 C50 1.535(2) . ?
C49 H49 0.9800 . ?
C5 C4 1.386(2) . ?
C5 H5 0.9300 . ?
C38 C44 1.535(2) . ?
C38 C42 1.536(2) . ?
C38 C39 1.5405(19) . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C34 H34 0.9300 . ?
C28 C29 1.531(2) . ?
C28 C30 1.534(2) . ?
C28 H28 0.9800 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C46 C47 1.527(2) . ?
C46 C48 1.534(2) . ?
C46 H46 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 C26 1.527(2) . ?
C25 C27 1.534(2) . ?
C25 H25 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
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
N11 C1 N8 C9 -0.07(14) . . . . ?
Ga1 C1 N8 C9 -173.51(10) . . . . ?
N11 C1 N8 C2 167.75(12) . . . . ?
Ga1 C1 N8 C2 -5.7(2) . . . . ?
N8 C1 N11 C10 -0.24(15) . . . . ?
Ga1 C1 N11 C10 173.33(10) . . . . ?
N8 C1 N11 C13 -177.44(12) . . . . ?
Ga1 C1 N11 C13 -3.87(19) . . . . ?
C40 C11 N37 C31 -174.41(12) . . . . ?
Ga1 C11 N37 C31 -48.25(15) . . . . ?
C40 C11 N37 C38 34.70(13) . . . . ?
Ga1 C11 N37 C38 160.86(9) . . . . ?
C11 N37 C31 C32 -63.78(18) . . . . ?
C38 N37 C31 C32 85.16(16) . . . . ?
C11 N37 C31 C36 117.85(14) . . . . ?
C38 N37 C31 C36 -93.21(15) . . . . ?
C1 N11 C10 C9 0.47(16) . . . . ?
C13 N11 C10 C9 177.88(12) . . . . ?
C1 N8 C2 C7 106.28(16) . . . . ?
C9 N8 C2 C7 -86.81(16) . . . . ?
C1 N8 C2 C3 -81.09(17) . . . . ?
C9 N8 C2 C3 85.82(15) . . . . ?
C32 C31 C36 C35 -4.9(2) . . . . ?
N37 C31 C36 C35 173.54(13) . . . . ?
C32 C31 C36 C49 171.27(13) . . . . ?
N37 C31 C36 C49 -10.3(2) . . . . ?
C3 C2 C7 C6 -1.5(2) . . . . ?
N8 C2 C7 C6 170.63(12) . . . . ?
C3 C2 C7 C28 -178.25(13) . . . . ?
N8 C2 C7 C28 -6.1(2) . . . . ?
N11 C10 C9 N8 -0.48(15) . . . . ?
C1 N8 C9 C10 0.36(16) . . . . ?
C2 N8 C9 C10 -168.58(12) . . . . ?
C36 C31 C32 C33 3.9(2) . . . . ?
N37 C31 C32 C33 -174.46(13) . . . . ?
C36 C31 C32 C46 -172.54(13) . . . . ?
N37 C31 C32 C46 9.1(2) . . . . ?
C7 C2 C3 C4 0.2(2) . . . . ?
N8 C2 C3 C4 -172.06(12) . . . . ?
C7 C2 C3 C25 175.40(13) . . . . ?
N8 C2 C3 C25 3.1(2) . . . . ?
C13 C18 C17 C16 0.9(2) . . . . ?
C22 C18 C17 C16 -176.62(13) . . . . ?
C20 C19 C14 C15 -90.56(17) . . . . ?
C21 C19 C14 C15 34.05(19) . . . . ?
C20 C19 C14 C13 87.01(17) . . . . ?
C21 C19 C14 C13 -148.38(14) . . . . ?
C31 C36 C35 C34 2.2(2) . . . . ?
C49 C36 C35 C34 -174.16(14) . . . . ?
C18 C17 C16 C15 0.0(2) . . . . ?
N37 C11 C40 C43 -157.52(11) . . . . ?
Ga1 C11 C40 C43 79.78(13) . . . . ?
N37 C11 C40 C45 78.53(13) . . . . ?
Ga1 C11 C40 C45 -44.17(14) . . . . ?
N37 C11 C40 C39 -39.73(12) . . . . ?
Ga1 C11 C40 C39 -162.43(9) . . . . ?
C2 C7 C6 C5 1.1(2) . . . . ?
C28 C7 C6 C5 177.96(14) . . . . ?
C17 C18 C22 C24 -47.13(18) . . . . ?
C13 C18 C22 C24 135.52(14) . . . . ?
C17 C18 C22 C23 75.81(17) . . . . ?
C13 C18 C22 C23 -101.54(16) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C46 C32 C33 C34 176.53(14) . . . . ?
C17 C18 C13 C14 -1.3(2) . . . . ?
C22 C18 C13 C14 176.09(13) . . . . ?
C17 C18 C13 N11 -176.18(12) . . . . ?
C22 C18 C13 N11 1.2(2) . . . . ?
C15 C14 C13 C18 0.9(2) . . . . ?
C19 C14 C13 C18 -176.80(13) . . . . ?
C15 C14 C13 N11 175.67(12) . . . . ?
C19 C14 C13 N11 -2.0(2) . . . . ?
C1 N11 C13 C18 -110.90(15) . . . . ?
C10 N11 C13 C18 72.14(17) . . . . ?
C1 N11 C13 C14 74.02(18) . . . . ?
C10 N11 C13 C14 -102.94(15) . . . . ?
C35 C36 C49 C51 65.39(16) . . . . ?
C31 C36 C49 C51 -110.86(15) . . . . ?
C35 C36 C49 C50 -56.58(17) . . . . ?
C31 C36 C49 C50 127.17(14) . . . . ?
C7 C6 C5 C4 0.5(2) . . . . ?
C31 N37 C38 C44 -47.11(17) . . . . ?
C11 N37 C38 C44 105.48(14) . . . . ?
C31 N37 C38 C42 74.05(16) . . . . ?
C11 N37 C38 C42 -133.36(13) . . . . ?
C31 N37 C38 C39 -166.63(11) . . . . ?
C11 N37 C38 C39 -14.04(14) . . . . ?
C6 C5 C4 C3 -1.9(2) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C25 C3 C4 C5 -173.74(14) . . . . ?
C17 C16 C15 C14 -0.5(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C19 C14 C15 C16 177.78(13) . . . . ?
C32 C33 C34 C35 -2.6(2) . . . . ?
C36 C35 C34 C33 1.5(2) . . . . ?
C2 C7 C28 C29 -131.56(15) . . . . ?
C6 C7 C28 C29 51.80(18) . . . . ?
C2 C7 C28 C30 105.71(16) . . . . ?
C6 C7 C28 C30 -70.93(18) . . . . ?
N37 C38 C39 C40 -12.76(15) . . . . ?
C44 C38 C39 C40 -135.00(13) . . . . ?
C42 C38 C39 C40 105.95(14) . . . . ?
C43 C40 C39 C38 152.10(12) . . . . ?
C45 C40 C39 C38 -86.64(14) . . . . ?
C11 C40 C39 C38 32.99(14) . . . . ?
C33 C32 C46 C47 -70.10(17) . . . . ?
C31 C32 C46 C47 106.43(16) . . . . ?
C33 C32 C46 C48 52.36(19) . . . . ?
C31 C32 C46 C48 -131.11(15) . . . . ?
C4 C3 C25 C26 -45.52(19) . . . . ?
C2 C3 C25 C26 139.49(14) . . . . ?
C4 C3 C25 C27 78.69(17) . . . . ?
C2 C3 C25 C27 -96.31(16) . . . . ?
