#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:03:49 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710539.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_7710539
loop_
_publ_author_name
'Dankert, Fabian'
'Fischer, Malte'
'Hering-Junghans, Christian'
_publ_section_title
;
 Modulating the reactivity of phosphanylidenephosphoranes towards water
 with Lewis acids
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01575G
_journal_year                    2022
_chemical_formula_moiety         'Cl4 Ga, C21 H39 P2'
_chemical_formula_sum            'C21 H39 Cl4 Ga P2'
_chemical_formula_weight         564.98
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.014(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6965(3)
_cell_length_b                   10.6920(2)
_cell_length_c                   24.8307(8)
_cell_measurement_reflns_used    34228
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      1.67
_cell_volume                     2787.50(13)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
 315 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42166
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.232
_diffrn_reflns_theta_min         1.671
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.4778
_exptl_absorpt_correction_T_min  0.3690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.078
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         7539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0280
_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)+(0.0505P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0759
_reflns_d_resolution_high        0.728
_reflns_d_resolution_low         12.187
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              12
_reflns_limit_k_min              -14
_reflns_limit_l_max              33
_reflns_limit_l_min              -34
_reflns_number_gt                5864
_reflns_number_total             7539
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d2dt01575g2.cif
_cod_data_source_block           ks1560_cmpd_12MesStar
_cod_database_code               7710539
_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   0.841
_shelx_estimated_absorpt_t_min   0.689
_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:
 C3(H3), C5(H5)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C16(H16A,H16B,
 H16C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C14(H14A,
 H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C),
 C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '110.0 mm'
_stoe_detector_pixelsize_x       '0.150 mm'
_stoe_detector_pixelsize_y       '0.150 mm'
_stoe_detector_size_x            '34.0 cm'
_stoe_detector_size_y            '34.0 cm'
_stoe_evaluation_integration_a   12.0
_stoe_evaluation_integration_b   0.0
_stoe_evaluation_integration_ems 0.012
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 98.6
_stoe_evaluation_lana_dxs_max_order -
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 56.1
_stoe_evaluation_lana_max_2theta_desired 56.1
_stoe_evaluation_lana_mean_redundancy 6.4
_stoe_evaluation_lana_number_refls_after_or 49318
_stoe_evaluation_lana_number_refls_outliers 4300
_stoe_evaluation_lana_number_refls_total 53618
_stoe_evaluation_lana_number_refls_unique 7763
_stoe_evaluation_lana_number_refls_written 49318
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta           5.5   11.5   17.5   23.5   29.5   35.5   41.5   47.5   53.5
#----------------------------------------------------------------------------
<Resolution>    6.15   3.40   2.29   1.73   1.38   1.16   1.00   0.88   0.79
N(total)         241    896   2014   3520   5451   7511   9780  11964  12241
<Redundancy>     5.4    6.0    5.8    6.0    6.1    6.3    6.4    6.6    6.4
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.1   99.9  100.0   94.5
<I/sigma>      306.6  186.9   91.6   70.6   31.6   17.1    9.6    4.4    1.8
R(int)         0.010  0.013  0.014  0.015  0.020  0.029  0.047  0.091  0.184
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     ks1570
_stoe_measurement_max_exposure_per_frame '600.0 s'
_stoe_measurement_mean_exposure_per_frame '600.0 s'
_stoe_measurement_min_exposure_per_frame '600.0 s'
_stoe_measurement_total_exposure_time '60.0 h'
_stoe_measurement_total_frame_number 360
_stoe_measurement_total_run_number 2
_stoe_measurement_tube_power     '1.5 kW'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.44239(2) -0.03214(2) 0.18315(2) 0.02682(5) Uani 1 1 d . . . . .
Cl3 Cl 0.27377(4) 0.08562(4) 0.17298(2) 0.03579(9) Uani 1 1 d . . . . .
P2 P 0.53236(4) 0.39740(4) 0.31721(2) 0.02563(8) Uani 1 1 d . . . . .
P1 P 0.47340(4) 0.37252(4) 0.39748(2) 0.03093(10) Uani 1 1 d . . . . .
Cl2 Cl 0.60876(4) 0.08820(4) 0.19635(2) 0.04085(10) Uani 1 1 d . . . . .
Cl4 Cl 0.43809(4) -0.14797(4) 0.11135(2) 0.04301(11) Uani 1 1 d . . . . .
Cl1 Cl 0.44679(4) -0.15111(4) 0.25413(2) 0.04393(11) Uani 1 1 d . . . . .
C2 C 0.69958(12) 0.24951(12) 0.44358(5) 0.0214(3) Uani 1 1 d . . . . .
C3 C 0.78333(13) 0.15219(12) 0.43723(6) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.871465 0.162160 0.452008 0.027 Uiso 1 1 calc R U . . .
C4 C 0.74226(13) 0.04187(12) 0.41018(6) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.75277(13) 0.36386(13) 0.47947(6) 0.0247(3) Uani 1 1 d . . . . .
C11 C 0.83327(13) -0.05673(13) 0.39509(6) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.56954(13) 0.23301(12) 0.41938(6) 0.0218(3) Uani 1 1 d . . . . .
C6 C 0.52228(13) 0.11141(13) 0.40331(6) 0.0235(3) Uani 1 1 d . . . . .
C15 C 0.38039(14) 0.07223(14) 0.39775(6) 0.0279(3) Uani 1 1 d . . . . .
C5 C 0.61157(13) 0.02080(13) 0.39743(6) 0.0247(3) Uani 1 1 d . . . . .
H5 H 0.582125 -0.059298 0.384095 0.030 Uiso 1 1 calc R U . . .
C9 C 0.66443(15) 0.39346(15) 0.52008(6) 0.0319(3) Uani 1 1 d . . . . .
H9A H 0.579523 0.415208 0.499638 0.048 Uiso 1 1 calc R U . . .
H9B H 0.699251 0.464007 0.543392 0.048 Uiso 1 1 calc R U . . .
H9C H 0.658335 0.319994 0.543034 0.048 Uiso 1 1 calc R U . . .
C21 C 0.67644(14) 0.31532(14) 0.31340(6) 0.0302(3) Uani 1 1 d . . . . .
H21A H 0.699971 0.331452 0.277782 0.045 Uiso 1 1 calc R U . . .
H21B H 0.663311 0.225379 0.317512 0.045 Uiso 1 1 calc R U . . .
H21C H 0.744838 0.344238 0.342823 0.045 Uiso 1 1 calc R U . . .
C10 C 0.77241(16) 0.48169(13) 0.44674(7) 0.0333(3) Uani 1 1 d . . . . .
H10A H 0.826944 0.461661 0.420377 0.050 Uiso 1 1 calc R U . . .
H10B H 0.813080 0.546738 0.471937 0.050 Uiso 1 1 calc R U . . .
H10C H 0.689761 0.511891 0.427009 0.050 Uiso 1 1 calc R U . . .
C16 C 0.32486(15) 0.13044(16) 0.44472(7) 0.0353(4) Uani 1 1 d . . . . .
H16A H 0.375568 0.103982 0.480013 0.053 Uiso 1 1 calc R U . . .
H16B H 0.236613 0.102600 0.442098 0.053 Uiso 1 1 calc R U . . .
H16C H 0.327023 0.221820 0.441991 0.053 Uiso 1 1 calc R U . . .
C12 C 0.97303(14) -0.01749(14) 0.41112(7) 0.0322(3) Uani 1 1 d . . . . .
H12A H 0.985155 0.063408 0.394288 0.048 Uiso 1 1 calc R U . . .
H12B H 1.026972 -0.080520 0.398218 0.048 Uiso 1 1 calc R U . . .
H12C H 0.996467 -0.010226 0.451126 0.048 Uiso 1 1 calc R U . . .
C18 C 0.29718(15) 0.10366(16) 0.34193(7) 0.0350(3) Uani 1 1 d . . . . .
H18A H 0.291395 0.194665 0.337436 0.053 Uiso 1 1 calc R U . . .
H18B H 0.211705 0.068895 0.340122 0.053 Uiso 1 1 calc R U . . .
H18C H 0.335298 0.067492 0.312580 0.053 Uiso 1 1 calc R U . . .
C8 C 0.88297(15) 0.33351(15) 0.51491(7) 0.0333(3) Uani 1 1 d . . . . .
H8A H 0.877198 0.255412 0.534952 0.050 Uiso 1 1 calc R U . . .
H8B H 0.908780 0.401608 0.541093 0.050 Uiso 1 1 calc R U . . .
H8C H 0.946158 0.324104 0.491347 0.050 Uiso 1 1 calc R U . . .
C14 C 0.80271(17) -0.07480(17) 0.33285(7) 0.0380(4) Uani 1 1 d . . . . .
H14A H 0.715007 -0.104872 0.321772 0.057 Uiso 1 1 calc R U . . .
H14B H 0.861478 -0.136243 0.322187 0.057 Uiso 1 1 calc R U . . .
H14C H 0.812055 0.005124 0.314710 0.057 Uiso 1 1 calc R U . . .
C19 C 0.55622(16) 0.56117(15) 0.30729(7) 0.0381(4) Uani 1 1 d . . . . .
H19A H 0.628074 0.590863 0.334911 0.057 Uiso 1 1 calc R U . . .
H19B H 0.479098 0.607232 0.310992 0.057 Uiso 1 1 calc R U . . .
H19C H 0.574526 0.574926 0.270554 0.057 Uiso 1 1 calc R U . . .
C20 C 0.41361(16) 0.34556(17) 0.26057(7) 0.0375(4) Uani 1 1 d . . . . .
H20A H 0.439285 0.368582 0.226058 0.056 Uiso 1 1 calc R U . . .
H20B H 0.331963 0.385274 0.262422 0.056 Uiso 1 1 calc R U . . .
H20C H 0.404678 0.254501 0.262281 0.056 Uiso 1 1 calc R U . . .
C17 C 0.37062(16) -0.07001(16) 0.40472(8) 0.0417(4) Uani 1 1 d . . . . .
H17A H 0.390734 -0.112219 0.372387 0.063 Uiso 1 1 calc R U . . .
H17B H 0.283871 -0.091849 0.408704 0.063 Uiso 1 1 calc R U . . .
H17C H 0.431012 -0.096688 0.437500 0.063 Uiso 1 1 calc R U . . .
C13 C 0.81527(16) -0.18144(14) 0.42338(7) 0.0351(4) Uani 1 1 d . . . . .
H13A H 0.836843 -0.170577 0.463266 0.053 Uiso 1 1 calc R U . . .
H13B H 0.871099 -0.244903 0.412051 0.053 Uiso 1 1 calc R U . . .
H13C H 0.726377 -0.208386 0.412859 0.053 Uiso 1 1 calc R U . . .
H1 H 0.374(2) 0.336(2) 0.3761(9) 0.075(7) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
Cl2 Ga1 Cl3 108.201(17) . . ?
Cl4 Ga1 Cl3 110.427(18) . . ?
Cl4 Ga1 Cl2 110.579(18) . . ?
Cl4 Ga1 Cl1 109.14(2) . . ?
Cl1 Ga1 Cl3 108.853(18) . . ?
Cl1 Ga1 Cl2 109.609(19) . . ?
C21 P2 P1 112.57(5) . . ?
C21 P2 C19 108.94(8) . . ?
C21 P2 C20 107.14(8) . . ?
C19 P2 P1 108.23(6) . . ?
C19 P2 C20 106.98(8) . . ?
C20 P2 P1 112.78(6) . . ?
P2 P1 H1 91.2(11) . . ?
C1 P1 P2 97.14(5) . . ?
C1 P1 H1 106.0(11) . . ?
C3 C2 C7 118.45(12) . . ?
C3 C2 C1 117.18(12) . . ?
C1 C2 C7 124.26(11) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.40(13) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C11 123.19(12) . . ?
C3 C4 C5 117.35(12) . . ?
C5 C4 C11 119.45(12) . . ?
C9 C7 C2 109.48(12) . . ?
C10 C7 C2 114.45(12) . . ?
C10 C7 C9 109.94(12) . . ?
C8 C7 C2 110.81(11) . . ?
C8 C7 C9 105.73(12) . . ?
C8 C7 C10 106.04(12) . . ?
C4 C11 C12 112.54(12) . . ?
C4 C11 C14 108.14(12) . . ?
C4 C11 C13 110.19(12) . . ?
C12 C11 C13 108.70(12) . . ?
C14 C11 C12 107.88(13) . . ?
C14 C11 C13 109.33(13) . . ?
C2 C1 P1 118.28(10) . . ?
C2 C1 C6 119.98(12) . . ?
C6 C1 P1 120.69(10) . . ?
C1 C6 C15 123.99(12) . . ?
C5 C6 C1 116.89(12) . . ?
C5 C6 C15 118.84(12) . . ?
C16 C15 C6 109.60(12) . . ?
C18 C15 C6 114.14(12) . . ?
C18 C15 C16 110.79(13) . . ?
C18 C15 C17 106.15(13) . . ?
C17 C15 C6 110.06(12) . . ?
C17 C15 C16 105.71(13) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.02(13) . . ?
C6 C5 H5 118.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 Cl3 2.1744(4) . ?
Ga1 Cl2 2.1695(4) . ?
Ga1 Cl4 2.1642(4) . ?
Ga1 Cl1 2.1668(4) . ?
P2 P1 2.2184(5) . ?
P2 C21 1.7916(15) . ?
P2 C19 1.7934(17) . ?
P2 C20 1.7933(16) . ?
P1 C1 1.8343(13) . ?
P1 H1 1.16(2) . ?
C2 C3 1.4015(18) . ?
C2 C7 1.5553(19) . ?
C2 C1 1.4169(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.3867(18) . ?
C4 C11 1.5292(18) . ?
C4 C5 1.3913(19) . ?
C7 C9 1.541(2) . ?
C7 C10 1.535(2) . ?
C7 C8 1.533(2) . ?
C11 C12 1.530(2) . ?
C11 C14 1.530(2) . ?
C11 C13 1.536(2) . ?
C1 C6 1.4241(19) . ?
C6 C15 1.5549(19) . ?
C6 C5 1.3876(19) . ?
C15 C16 1.538(2) . ?
C15 C18 1.535(2) . ?
C15 C17 1.536(2) . ?
C5 H5 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
P2 P1 C1 C2 82.28(10) . . . . ?
P2 P1 C1 C6 -86.02(11) . . . . ?
P1 C1 C6 C15 -36.25(18) . . . . ?
P1 C1 C6 C5 149.95(11) . . . . ?
C2 C3 C4 C11 170.34(13) . . . . ?
C2 C3 C4 C5 -10.9(2) . . . . ?
C2 C1 C6 C15 155.65(13) . . . . ?
C2 C1 C6 C5 -18.15(19) . . . . ?
C3 C2 C7 C9 -131.79(13) . . . . ?
C3 C2 C7 C10 104.28(15) . . . . ?
C3 C2 C7 C8 -15.56(18) . . . . ?
C3 C2 C1 P1 -151.46(10) . . . . ?
C3 C2 C1 C6 16.93(19) . . . . ?
C3 C4 C11 C12 -2.26(19) . . . . ?
C3 C4 C11 C14 -121.32(15) . . . . ?
C3 C4 C11 C13 119.24(15) . . . . ?
C3 C4 C5 C6 9.6(2) . . . . ?
C7 C2 C3 C4 174.07(13) . . . . ?
C7 C2 C1 P1 32.61(17) . . . . ?
C7 C2 C1 C6 -159.00(13) . . . . ?
C11 C4 C5 C6 -171.61(13) . . . . ?
C1 C2 C3 C4 -2.1(2) . . . . ?
C1 C2 C7 C9 44.09(18) . . . . ?
C1 C2 C7 C10 -79.84(17) . . . . ?
C1 C2 C7 C8 160.32(13) . . . . ?
C1 C6 C15 C16 -39.62(19) . . . . ?
C1 C6 C15 C18 85.31(18) . . . . ?
C1 C6 C15 C17 -155.47(14) . . . . ?
C1 C6 C5 C4 4.7(2) . . . . ?
C15 C6 C5 C4 -169.47(13) . . . . ?
C5 C4 C11 C12 178.98(13) . . . . ?
C5 C4 C11 C14 59.92(17) . . . . ?
C5 C4 C11 C13 -59.53(17) . . . . ?
C5 C6 C15 C16 134.06(14) . . . . ?
C5 C6 C15 C18 -101.01(16) . . . . ?
C5 C6 C15 C17 18.21(19) . . . . ?
