#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:59:39 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568439.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_1568439
loop_
_publ_author_name
'Taeufer, T.'
'Dankert, F.'
'Michalik, D.'
'Pospech, J.'
'Bresien, J.'
'Hering-Junghans, C'
_publ_section_title
;
 Photochemical formation and reversible base-induced cleavage of a
 phosphagallene.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              3018
_journal_page_last               3023
_journal_paper_doi               10.1039/d2sc06292e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C40 H52 P Ga'
_chemical_formula_sum            'C40 H52 Ga P'
_chemical_formula_weight         633.50
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-01 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.0450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1214(2)
_cell_length_b                   22.1032(5)
_cell_length_c                   16.8012(4)
_cell_measurement_reflns_used    7803
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      3.39
_cell_volume                     3612.27(14)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_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_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39411
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.974
_diffrn_reflns_theta_max         65.974
_diffrn_reflns_theta_min         3.390
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0518P)²+0.5304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5377
_reflns_number_total             6280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06292e3.cif
_cod_data_source_block           AX2265_DipTerPgaCpStar_Cmpd1a
_cod_depositor_comments
'Adding full bibliography for 1568439--1568441.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568439
_shelx_shelxl_version_number     2014/7
_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_min   0.758
_shelx_estimated_absorpt_t_max   0.923
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
Ga1 Ga 0.22695(2) 0.37185(2) 0.64014(2) 0.03229(9) Uani 1 1 d . . . . .
P1 P 0.29866(5) 0.27754(2) 0.63826(3) 0.03448(12) Uani 1 1 d . . . . .
C6 C 0.37930(17) 0.29151(7) 0.81902(10) 0.0252(3) Uani 1 1 d . . . . .
C2 C 0.41341(17) 0.19545(7) 0.75823(10) 0.0252(3) Uani 1 1 d . . . . .
C7 C 0.40558(17) 0.15586(7) 0.68475(10) 0.0246(3) Uani 1 1 d . . . . .
C19 C 0.33425(18) 0.35625(7) 0.81689(9) 0.0255(3) Uani 1 1 d . . . . .
C12 C 0.51755(17) 0.15451(7) 0.65036(10) 0.0249(3) Uani 1 1 d . . . . .
C3 C 0.47097(18) 0.17241(7) 0.83703(11) 0.0292(3) Uani 1 1 d . . . . .
H3 H 0.5023 0.1317 0.8432 0.035 Uiso 1 1 calc R U . . .
C16 C 0.64234(18) 0.19477(8) 0.68448(11) 0.0288(3) Uani 1 1 d . . . . .
H16 H 0.6145 0.2276 0.7176 0.035 Uiso 1 1 calc R U . . .
C31 C 0.02278(19) 0.38476(8) 0.52348(11) 0.0324(4) Uani 1 1 d . . . . .
C21 C 0.17134(19) 0.43135(8) 0.83438(11) 0.0307(3) Uani 1 1 d . . . . .
H21 H 0.0840 0.4415 0.8413 0.037 Uiso 1 1 calc R U . . .
C20 C 0.20492(18) 0.37052(7) 0.82772(10) 0.0266(3) Uani 1 1 d . . . . .
C11 C 0.51337(18) 0.11537(8) 0.58481(10) 0.0278(3) Uani 1 1 d . . . . .
H11 H 0.5889 0.1139 0.5616 0.033 Uiso 1 1 calc R U . . .
C5 C 0.43713(18) 0.26690(8) 0.89727(10) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.4448 0.2912 0.9449 0.036 Uiso 1 1 calc R U . . .
C24 C 0.42716(18) 0.40304(8) 0.81096(10) 0.0291(3) Uani 1 1 d . . . . .
C8 C 0.28991(18) 0.11927(7) 0.65177(10) 0.0269(3) Uani 1 1 d . . . . .
C33 C 0.2281(2) 0.42738(8) 0.51937(11) 0.0342(4) Uani 1 1 d . . . . .
C9 C 0.28988(18) 0.08081(8) 0.58588(11) 0.0306(4) Uani 1 1 d . . . . .
H9 H 0.2123 0.0557 0.5633 0.037 Uiso 1 1 calc R U . . .
C10 C 0.40038(19) 0.07856(8) 0.55299(10) 0.0301(3) Uani 1 1 d . . . . .
H10 H 0.3990 0.0518 0.5085 0.036 Uiso 1 1 calc R U . . .
C1 C 0.36608(17) 0.25653(7) 0.74698(10) 0.0257(3) Uani 1 1 d . . . . .
C22 C 0.2630(2) 0.47680(8) 0.83105(11) 0.0342(4) Uani 1 1 d . . . . .
H22 H 0.2393 0.5178 0.8371 0.041 Uiso 1 1 calc R U . . .
C4 C 0.48364(19) 0.20764(8) 0.90700(10) 0.0318(4) Uani 1 1 d . . . . .
H4 H 0.5235 0.1915 0.9607 0.038 Uiso 1 1 calc R U . . .
C32 C 0.13152(19) 0.38217(8) 0.48546(11) 0.0310(4) Uani 1 1 d . . . . .
C23 C 0.3893(2) 0.46296(8) 0.81892(11) 0.0328(4) Uani 1 1 d . . . . .
H23 H 0.4511 0.4947 0.8160 0.039 Uiso 1 1 calc R U . . .
C35 C 0.0510(2) 0.43230(9) 0.58253(11) 0.0371(4) Uani 1 1 d . . . . .
C13 C 0.1650(2) 0.12208(9) 0.68554(12) 0.0347(4) Uani 1 1 d . . . . .
H13 H 0.1794 0.1565 0.7257 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5679(2) 0.38841(9) 0.80065(12) 0.0361(4) Uani 1 1 d . . . . .
H28 H 0.5668 0.3454 0.7820 0.043 Uiso 1 1 calc R U . . .
C25 C 0.10291(19) 0.32194(8) 0.83502(11) 0.0316(4) Uani 1 1 d . . . . .
H25 H 0.1440 0.2817 0.8288 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0769(2) 0.32390(9) 0.92039(13) 0.0398(4) Uani 1 1 d . . . . .
H27A H 0.1632 0.3165 0.9632 0.060 Uiso 1 1 calc R U . . .
H27B H 0.0098 0.2927 0.9236 0.060 Uiso 1 1 calc R U . . .
H27C H 0.0408 0.3638 0.9291 0.060 Uiso 1 1 calc R U . . .
C34 C 0.1821(2) 0.45887(8) 0.58133(12) 0.0381(4) Uani 1 1 d . . . . .
C17 C 0.7588(2) 0.15899(9) 0.74318(12) 0.0370(4) Uani 1 1 d . . . . .
H17A H 0.7272 0.1429 0.7890 0.056 Uiso 1 1 calc R U . . .
H17B H 0.8378 0.1857 0.7651 0.056 Uiso 1 1 calc R U . . .
H17C H 0.7861 0.1255 0.7129 0.056 Uiso 1 1 calc R U . . .
C26 C -0.0330(2) 0.32763(11) 0.76697(14) 0.0476(5) Uani 1 1 d . . . . .
H26A H -0.0723 0.3679 0.7695 0.071 Uiso 1 1 calc R U . . .
H26B H -0.0974 0.2967 0.7751 0.071 Uiso 1 1 calc R U . . .
H26C H -0.0163 0.3220 0.7127 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6914(2) 0.22504(11) 0.61603(13) 0.0464(5) Uani 1 1 d . . . . .
H18A H 0.7224 0.1940 0.5836 0.070 Uiso 1 1 calc R U . . .
H18B H 0.7677 0.2525 0.6408 0.070 Uiso 1 1 calc R U . . .
H18C H 0.6155 0.2480 0.5798 0.070 Uiso 1 1 calc R U . . .
C37 C 0.1449(2) 0.33588(9) 0.42301(12) 0.0403(4) Uani 1 1 d . . . . .
H37A H 0.1945 0.3535 0.3861 0.060 Uiso 1 1 calc R U . . .
H37B H 0.0531 0.3231 0.3904 0.060 Uiso 1 1 calc R U . . .
H37C H 0.1956 0.3008 0.4516 0.060 Uiso 1 1 calc R U . . .
C36 C -0.0940(2) 0.34073(10) 0.50791(14) 0.0450(5) Uani 1 1 d . . . . .
H36A H -0.1367 0.3372 0.4482 0.067 Uiso 1 1 calc R U . . .
H36B H -0.1624 0.3551 0.5350 0.067 Uiso 1 1 calc R U . . .
H36C H -0.0594 0.3011 0.5304 0.067 Uiso 1 1 calc R U . . .
C15 C 0.1499(3) 0.06461(10) 0.73236(16) 0.0500(5) Uani 1 1 d . . . . .
H15A H 0.1380 0.0299 0.6948 0.075 Uiso 1 1 calc R U . . .
H15B H 0.0695 0.0683 0.7538 0.075 Uiso 1 1 calc R U . . .
H15C H 0.2326 0.0588 0.7786 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6041(2) 0.42828(14) 0.73570(17) 0.0578(6) Uani 1 1 d . . . . .
H29A H 0.6136 0.4703 0.7549 0.087 Uiso 1 1 calc R U . . .
H29B H 0.5310 0.4256 0.6836 0.087 Uiso 1 1 calc R U . . .
H29C H 0.6910 0.4145 0.7269 0.087 Uiso 1 1 calc R U . . .
C38 C 0.3574(2) 0.44027(11) 0.49551(15) 0.0488(5) Uani 1 1 d . . . . .
H38A H 0.4102 0.4028 0.4981 0.073 Uiso 1 1 calc R U . . .
H38B H 0.4126 0.4700 0.5338 0.073 Uiso 1 1 calc R U . . .
H38C H 0.3340 0.4564 0.4390 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2371(3) 0.51852(9) 0.61970(15) 0.0579(7) Uani 1 1 d . . . . .
H39A H 0.3378 0.5178 0.6350 0.087 Uiso 1 1 calc R U . . .
H39B H 0.2062 0.5254 0.6693 0.087 Uiso 1 1 calc R U . . .
H39C H 0.2031 0.5511 0.5798 0.087 Uiso 1 1 calc R U . . .
C40 C -0.0455(3) 0.45873(12) 0.62664(14) 0.0553(6) Uani 1 1 d . . . . .
H40A H -0.0876 0.4955 0.5979 0.083 Uiso 1 1 calc R U . . .
H40B H 0.0055 0.4688 0.6837 0.083 Uiso 1 1 calc R U . . .
H40C H -0.1174 0.4292 0.6272 0.083 Uiso 1 1 calc R U . . .
C30 C 0.6768(2) 0.39424(13) 0.88396(15) 0.0546(6) Uani 1 1 d . . . . .
H30A H 0.6762 0.4356 0.9050 0.082 Uiso 1 1 calc R U . . .
H30B H 0.7676 0.3853 0.8767 0.082 Uiso 1 1 calc R U . . .
H30C H 0.6565 0.3656 0.9235 0.082 Uiso 1 1 calc R U . . .
C14 C 0.0333(2) 0.13474(16) 0.61722(17) 0.0648(8) Uani 1 1 d . . . . .
H14A H 0.0441 0.1721 0.5883 0.097 Uiso 1 1 calc R U . . .
H14B H -0.0436 0.1392 0.6417 0.097 Uiso 1 1 calc R U . . .
H14C H 0.0147 0.1010 0.5778 0.097 Uiso 1 1 calc R U . . .
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'
P P 0.2955 0.4335 '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'
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
C34 Ga1 P1 149.82(6) . . ?
C34 Ga1 C35 38.85(8) . . ?
P1 Ga1 C35 141.94(6) . . ?
C34 Ga1 C33 36.48(7) . . ?
P1 Ga1 C33 113.34(5) . . ?
C35 Ga1 C33 60.63(7) . . ?
C34 Ga1 C31 60.17(7) . . ?
P1 Ga1 C31 107.90(5) . . ?
C35 Ga1 C31 35.04(7) . . ?
C33 Ga1 C31 57.04(7) . . ?
C34 Ga1 C32 58.24(7) . . ?
P1 Ga1 C32 95.99(4) . . ?
C35 Ga1 C32 57.59(6) . . ?
C33 Ga1 C32 33.16(6) . . ?
C31 Ga1 C32 33.18(6) . . ?
C1 P1 Ga1 105.02(5) . . ?
C5 C6 C1 120.72(15) . . ?
C5 C6 C19 116.15(14) . . ?
C1 C6 C19 123.12(14) . . ?
C3 C2 C1 120.69(15) . . ?
C3 C2 C7 119.00(14) . . ?
C1 C2 C7 120.28(14) . . ?
C8 C7 C12 120.25(15) . . ?
C8 C7 C2 120.67(15) . . ?
C12 C7 C2 119.06(15) . . ?
C20 C19 C24 120.26(15) . . ?
C20 C19 C6 119.92(15) . . ?
C24 C19 C6 119.60(15) . . ?
C11 C12 C7 119.08(15) . . ?
C11 C12 C16 120.14(15) . . ?
C7 C12 C16 120.78(15) . . ?
C4 C3 C2 121.27(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C12 C16 C18 112.41(15) . . ?
C12 C16 C17 110.60(14) . . ?
C18 C16 C17 111.01(16) . . ?
C12 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C32 C31 C35 108.28(18) . . ?
C32 C31 C36 124.65(18) . . ?
C35 C31 C36 126.87(19) . . ?
C32 C31 Ga1 76.51(10) . . ?
C35 C31 Ga1 64.08(10) . . ?
C36 C31 Ga1 121.11(12) . . ?
C22 C21 C20 121.07(17) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C20 C19 118.77(16) . . ?
C21 C20 C25 119.19(16) . . ?
C19 C20 C25 122.00(15) . . ?
C10 C11 C12 120.79(16) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C4 C5 C6 121.37(15) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C23 C24 C19 118.68(16) . . ?
C23 C24 C28 120.33(16) . . ?
C19 C24 C28 120.92(16) . . ?
C9 C8 C7 118.75(16) . . ?
C9 C8 C13 120.14(16) . . ?
C7 C8 C13 121.11(16) . . ?
C32 C33 C34 108.16(18) . . ?
C32 C33 C38 126.04(18) . . ?
C34 C33 C38 125.80(19) . . ?
C32 C33 Ga1 79.15(10) . . ?
C34 C33 Ga1 63.31(10) . . ?
C38 C33 Ga1 122.53(13) . . ?
C10 C9 C8 121.17(16) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.93(16) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C6 C1 C2 117.12(15) . . ?
C6 C1 P1 129.78(12) . . ?
C2 C1 P1 113.09(12) . . ?
C21 C22 C23 120.27(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C5 C4 C3 118.82(15) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C33 C32 C31 109.16(17) . . ?
C33 C32 C37 125.67(18) . . ?
C31 C32 C37 125.06(18) . . ?
C33 C32 Ga1 67.70(10) . . ?
C31 C32 Ga1 70.31(10) . . ?
C37 C32 Ga1 125.26(12) . . ?
C22 C23 C24 120.90(16) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C31 C35 C34 107.27(17) . . ?
C31 C35 C40 127.0(2) . . ?
C34 C35 C40 124.8(2) . . ?
C31 C35 Ga1 80.88(10) . . ?
C34 C35 Ga1 67.97(10) . . ?
C40 C35 Ga1 124.91(13) . . ?
C8 C13 C15 111.74(16) . . ?
C8 C13 C14 111.72(16) . . ?
C15 C13 C14 110.5(2) . . ?
C8 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C24 C28 C29 112.20(17) . . ?
C24 C28 C30 109.87(16) . . ?
C29 C28 C30 110.57(19) . . ?
C24 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C20 C25 C27 110.69(15) . . ?
C20 C25 C26 111.85(15) . . ?
C27 C25 C26 110.22(17) . . ?
C20 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
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 . . ?
C33 C34 C35 107.11(17) . . ?
C33 C34 C39 125.5(2) . . ?
C35 C34 C39 125.3(2) . . ?
C33 C34 Ga1 80.21(10) . . ?
C35 C34 Ga1 73.18(10) . . ?
C39 C34 Ga1 125.46(13) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 C34 2.1526(18) . ?
Ga1 P1 2.2104(5) . ?
Ga1 C35 2.2229(18) . ?
Ga1 C33 2.3742(18) . ?
Ga1 C31 2.4402(18) . ?
Ga1 C32 2.5202(17) . ?
P1 C1 1.8244(16) . ?
C6 C5 1.393(2) . ?
C6 C1 1.411(2) . ?
C6 C19 1.499(2) . ?
C2 C3 1.388(2) . ?
C2 C1 1.428(2) . ?
C2 C7 1.497(2) . ?
C7 C8 1.405(3) . ?
C7 C12 1.407(2) . ?
C19 C20 1.406(3) . ?
C19 C24 1.420(3) . ?
C12 C11 1.392(2) . ?
C12 C16 1.522(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C16 C18 1.527(3) . ?
C16 C17 1.531(2) . ?
C16 H16 1.0000 . ?
C31 C32 1.418(3) . ?
C31 C35 1.419(3) . ?
C31 C36 1.498(3) . ?
C21 C22 1.379(3) . ?
C21 C20 1.399(2) . ?
C21 H21 0.9500 . ?
C20 C25 1.518(2) . ?
C11 C10 1.385(3) . ?
C11 H11 0.9500 . ?
C5 C4 1.386(3) . ?
C5 H5 0.9500 . ?
C24 C23 1.395(3) . ?
C24 C28 1.516(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.523(2) . ?
C33 C32 1.404(3) . ?
C33 C34 1.432(3) . ?
C33 C38 1.499(3) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C4 H4 0.9500 . ?
C32 C37 1.498(3) . ?
C23 H23 0.9500 . ?
C35 C34 1.457(3) . ?
C35 C40 1.498(3) . ?
C13 C15 1.524(3) . ?
C13 C14 1.526(3) . ?
C13 H13 1.0000 . ?
C28 C29 1.524(3) . ?
C28 C30 1.529(3) . ?
C28 H28 1.0000 . ?
C25 C27 1.529(3) . ?
C25 C26 1.532(3) . ?
C25 H25 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 C39 1.505(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C3 C2 C7 C8 90.2(2) . . . . ?
C1 C2 C7 C8 -91.74(19) . . . . ?
C3 C2 C7 C12 -88.1(2) . . . . ?
C1 C2 C7 C12 89.97(19) . . . . ?
C5 C6 C19 C20 -83.3(2) . . . . ?
C1 C6 C19 C20 97.15(19) . . . . ?
C5 C6 C19 C24 91.41(19) . . . . ?
C1 C6 C19 C24 -88.2(2) . . . . ?
C8 C7 C12 C11 -1.6(2) . . . . ?
C2 C7 C12 C11 176.66(14) . . . . ?
C8 C7 C12 C16 178.88(14) . . . . ?
C2 C7 C12 C16 -2.8(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C7 C2 C3 C4 178.44(16) . . . . ?
C11 C12 C16 C18 44.6(2) . . . . ?
C7 C12 C16 C18 -135.96(17) . . . . ?
C11 C12 C16 C17 -80.15(19) . . . . ?
C7 C12 C16 C17 99.33(18) . . . . ?
C22 C21 C20 C19 -0.4(3) . . . . ?
C22 C21 C20 C25 177.68(16) . . . . ?
C24 C19 C20 C21 -1.4(2) . . . . ?
C6 C19 C20 C21 173.21(15) . . . . ?
C24 C19 C20 C25 -179.52(15) . . . . ?
C6 C19 C20 C25 -4.9(2) . . . . ?
C7 C12 C11 C10 0.6(2) . . . . ?
C16 C12 C11 C10 -179.86(15) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C19 C6 C5 C4 -179.45(16) . . . . ?
C20 C19 C24 C23 2.2(2) . . . . ?
C6 C19 C24 C23 -172.52(15) . . . . ?
C20 C19 C24 C28 179.02(15) . . . . ?
C6 C19 C24 C28 4.3(2) . . . . ?
C12 C7 C8 C9 1.5(2) . . . . ?
C2 C7 C8 C9 -176.82(15) . . . . ?
C12 C7 C8 C13 -177.25(15) . . . . ?
C2 C7 C8 C13 4.5(2) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C13 C8 C9 C10 178.44(16) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C12 C11 C10 C9 0.5(3) . . . . ?
C5 C6 C1 C2 0.4(2) . . . . ?
C19 C6 C1 C2 179.96(15) . . . . ?
C5 C6 C1 P1 -178.52(14) . . . . ?
C19 C6 C1 P1 1.0(3) . . . . ?
C3 C2 C1 C6 -0.6(2) . . . . ?
C7 C2 C1 C6 -178.72(15) . . . . ?
C3 C2 C1 P1 178.46(14) . . . . ?
C7 C2 C1 P1 0.4(2) . . . . ?
Ga1 P1 C1 C6 -3.12(17) . . . . ?
Ga1 P1 C1 C2 177.92(11) . . . . ?
C20 C21 C22 C23 1.6(3) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C34 C33 C32 C31 1.1(2) . . . . ?
C38 C33 C32 C31 -179.35(17) . . . . ?
Ga1 C33 C32 C31 58.13(12) . . . . ?
C34 C33 C32 C37 -175.30(17) . . . . ?
C38 C33 C32 C37 4.3(3) . . . . ?
Ga1 C33 C32 C37 -118.27(17) . . . . ?
C34 C33 C32 Ga1 -57.03(12) . . . . ?
C38 C33 C32 Ga1 122.52(19) . . . . ?
C35 C31 C32 C33 -0.10(19) . . . . ?
C36 C31 C32 C33 -175.25(17) . . . . ?
Ga1 C31 C32 C33 -56.56(12) . . . . ?
C35 C31 C32 C37 176.32(17) . . . . ?
C36 C31 C32 C37 1.2(3) . . . . ?
Ga1 C31 C32 C37 119.86(17) . . . . ?
C35 C31 C32 Ga1 56.46(11) . . . . ?
C36 C31 C32 Ga1 -118.69(17) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C19 C24 C23 C22 -1.0(3) . . . . ?
C28 C24 C23 C22 -177.88(16) . . . . ?
C32 C31 C35 C34 -0.90(19) . . . . ?
C36 C31 C35 C34 174.11(17) . . . . ?
Ga1 C31 C35 C34 63.40(11) . . . . ?
C32 C31 C35 C40 168.47(18) . . . . ?
C36 C31 C35 C40 -16.5(3) . . . . ?
Ga1 C31 C35 C40 -127.2(2) . . . . ?
C32 C31 C35 Ga1 -64.30(12) . . . . ?
C36 C31 C35 Ga1 110.71(18) . . . . ?
C9 C8 C13 C15 71.0(2) . . . . ?
C7 C8 C13 C15 -110.4(2) . . . . ?
C9 C8 C13 C14 -53.4(3) . . . . ?
C7 C8 C13 C14 125.3(2) . . . . ?
C23 C24 C28 C29 -47.1(3) . . . . ?
C19 C24 C28 C29 136.1(2) . . . . ?
C23 C24 C28 C30 76.3(2) . . . . ?
C19 C24 C28 C30 -100.5(2) . . . . ?
C21 C20 C25 C27 -62.0(2) . . . . ?
C19 C20 C25 C27 116.06(18) . . . . ?
C21 C20 C25 C26 61.3(2) . . . . ?
C19 C20 C25 C26 -120.61(18) . . . . ?
C32 C33 C34 C35 -1.63(19) . . . . ?
C38 C33 C34 C35 178.82(17) . . . . ?
Ga1 C33 C34 C35 -68.88(12) . . . . ?
C32 C33 C34 C39 -165.87(18) . . . . ?
C38 C33 C34 C39 14.6(3) . . . . ?
Ga1 C33 C34 C39 126.9(2) . . . . ?
C32 C33 C34 Ga1 67.25(13) . . . . ?
C38 C33 C34 Ga1 -112.31(18) . . . . ?
C31 C35 C34 C33 1.55(19) . . . . ?
C40 C35 C34 C33 -168.12(17) . . . . ?
Ga1 C35 C34 C33 73.80(12) . . . . ?
C31 C35 C34 C39 165.85(17) . . . . ?
C40 C35 C34 C39 -3.8(3) . . . . ?
Ga1 C35 C34 C39 -121.90(19) . . . . ?
C31 C35 C34 Ga1 -72.25(12) . . . . ?
C40 C35 C34 Ga1 118.08(18) . . . . ?
