#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:03:49 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710536.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_7710536
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         'C24 H27 Ga I3 O P'
_chemical_formula_sum            'C24 H27 Ga I3 O P'
_chemical_formula_weight         812.84
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-07
_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                107.115(8)
_cell_angle_beta                 104.929(8)
_cell_angle_gamma                99.870(9)
_cell_formula_units_Z            2
_cell_length_a                   10.8322(12)
_cell_length_b                   11.4626(12)
_cell_length_c                   13.0010(14)
_cell_measurement_reflns_used    13937
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      1.67
_cell_volume                     1436.3(3)
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_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 1.000
_diffrn_measurement_details
;
 279 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  0.0124
_diffrn_reflns_av_unetI/netI     0.0162
_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       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14121
_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         25.496
_diffrn_reflns_theta_min         1.734
_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    4.251
_exptl_absorpt_correction_T_max  0.2834
_exptl_absorpt_correction_T_min  0.2259
_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    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_crystal_size_rad          0.078
_refine_diff_density_max         3.377
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0736P)²+3.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1334
_reflns_d_resolution_high        0.728
_reflns_d_resolution_low         11.741
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              -17
_reflns_number_gt                4293
_reflns_number_total             5355
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d2dt01575g2.cif
_cod_data_source_block           ks1566_cmpd_4MesTer
_cod_database_code               7710536
_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   0.499
_shelx_estimated_absorpt_t_min   0.352
_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. Restrained distances
 P1-H1B = P1-H1A
 1.25 with sigma of 0.02
 P1-O1A
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(P1) = Uanis(O1) = Uanis(O1A)
4. Others
 Fixed Sof: O1A(0.5) O1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C3(H3), C9(H9), C18(H18), C5(H5), C20(H20), C4(H4)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C22(H22A,H22B,
 H22C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '100.0 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 6
_stoe_evaluation_lana_bos_l_odd_max 3
_stoe_evaluation_lana_completeness 98.8
_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 58.5
_stoe_evaluation_lana_max_2theta_desired 58.5
_stoe_evaluation_lana_mean_redundancy 2.6
_stoe_evaluation_lana_number_refls_after_or 20201
_stoe_evaluation_lana_number_refls_outliers 1311
_stoe_evaluation_lana_number_refls_total 21512
_stoe_evaluation_lana_number_refls_unique 7711
_stoe_evaluation_lana_number_refls_written 20201
_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 -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta           6.1   12.3   18.5   24.7   30.9   37.1   43.3   49.5   55.7
#----------------------------------------------------------------------------
<Resolution>    5.73   3.17   2.17   1.65   1.33   1.11   0.96   0.85   0.76
N(total)         106    384    833   1444   2140   3025   3826   4858   4896
<Redundancy>     2.8    2.9    2.8    2.7    2.6    2.6    2.6    2.6    2.6
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0  100.0   95.1
<I/sigma>      449.5  294.5  173.3   98.3   55.2   27.7   11.9    4.7    2.0
R(int)         0.008  0.008  0.008  0.010  0.011  0.016  0.026  0.055  0.121
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     ks1566
_stoe_measurement_max_exposure_per_frame '180.0 s'
_stoe_measurement_mean_exposure_per_frame '180.0 s'
_stoe_measurement_min_exposure_per_frame '180.0 s'
_stoe_measurement_total_exposure_time '13.9 h'
_stoe_measurement_total_frame_number 279
_stoe_measurement_total_run_number 2
_stoe_measurement_tube_power     '1.5 kW'
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
P1 P 0.26818(14) 0.34772(13) 0.31714(12) 0.0342(3) Uani 1 1 d D . . . .
C2 C 0.0218(5) 0.1779(5) 0.2438(4) 0.0348(12) Uani 1 1 d . . . . .
C1 C 0.1022(5) 0.2732(5) 0.2232(4) 0.0332(11) Uani 1 1 d . . . . .
C16 C 0.0719(5) 0.1460(5) 0.3476(5) 0.0368(12) Uani 1 1 d . . . . .
C6 C 0.0575(6) 0.3075(6) 0.1281(5) 0.0377(12) Uani 1 1 d . . . . .
C7 C 0.1443(5) 0.4082(5) 0.1081(5) 0.0366(12) Uani 1 1 d . . . . .
C12 C 0.2236(6) 0.3750(6) 0.0400(5) 0.0413(13) Uani 1 1 d . . . . .
C17 C 0.1472(6) 0.0582(6) 0.3474(5) 0.0428(13) Uani 1 1 d . . . . .
C11 C 0.3073(6) 0.4697(6) 0.0258(6) 0.0460(14) Uani 1 1 d . . . . .
H11 H 0.357814 0.447193 -0.021073 0.055 Uiso 1 1 calc R U . . .
C3 C -0.1032(6) 0.1155(6) 0.1659(5) 0.0470(15) Uani 1 1 d . . . . .
H3 H -0.156886 0.050923 0.176886 0.056 Uiso 1 1 calc R U . . .
C21 C 0.0459(6) 0.2081(6) 0.4464(5) 0.0438(14) Uani 1 1 d . . . . .
C8 C 0.1502(6) 0.5358(6) 0.1596(5) 0.0428(14) Uani 1 1 d . . . . .
C9 C 0.2395(7) 0.6276(6) 0.1464(6) 0.0495(16) Uani 1 1 d . . . . .
H9 H 0.246810 0.712450 0.183866 0.059 Uiso 1 1 calc R U . . .
C18 C 0.1978(6) 0.0374(7) 0.4474(6) 0.0532(17) Uani 1 1 d . . . . .
H18 H 0.247784 -0.020933 0.447694 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2172(7) 0.2369(6) -0.0175(6) 0.0520(16) Uani 1 1 d . . . . .
H15A H 0.136152 0.183972 -0.021051 0.078 Uiso 1 1 calc R U . . .
H15B H 0.291288 0.216472 0.025446 0.078 Uiso 1 1 calc R U . . .
H15C H 0.220125 0.223091 -0.093256 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3190(7) 0.5973(6) 0.0787(6) 0.0527(16) Uani 1 1 d . . . . .
C19 C 0.1768(7) 0.0997(7) 0.5461(6) 0.060(2) Uani 1 1 d . . . . .
C5 C -0.0696(6) 0.2441(7) 0.0533(5) 0.0515(16) Uani 1 1 d . . . . .
H5 H -0.102180 0.265735 -0.010022 0.062 Uiso 1 1 calc R U . . .
C20 C 0.0986(7) 0.1832(7) 0.5443(5) 0.0547(17) Uani 1 1 d . . . . .
H20 H 0.081062 0.223579 0.610187 0.066 Uiso 1 1 calc R U . . .
C4 C -0.1492(7) 0.1483(7) 0.0716(6) 0.0582(19) Uani 1 1 d . . . . .
H4 H -0.233961 0.106121 0.020125 0.070 Uiso 1 1 calc R U . . .
C24 C 0.1728(8) -0.0133(7) 0.2407(7) 0.0588(18) Uani 1 1 d . . . . .
H24A H 0.094614 -0.079452 0.190634 0.088 Uiso 1 1 calc R U . . .
H24B H 0.244912 -0.049765 0.260498 0.088 Uiso 1 1 calc R U . . .
H24C H 0.195302 0.043812 0.203129 0.088 Uiso 1 1 calc R U . . .
C13 C 0.0608(8) 0.5722(7) 0.2283(6) 0.0588(18) Uani 1 1 d . . . . .
H13A H -0.030098 0.532301 0.181484 0.088 Uiso 1 1 calc R U . . .
H13B H 0.075270 0.662542 0.254772 0.088 Uiso 1 1 calc R U . . .
H13C H 0.080173 0.544985 0.292425 0.088 Uiso 1 1 calc R U . . .
C22 C -0.0370(8) 0.3020(8) 0.4466(7) 0.067(2) Uani 1 1 d . . . . .
H22A H 0.001021 0.366218 0.421705 0.101 Uiso 1 1 calc R U . . .
H22B H -0.038850 0.340597 0.522320 0.101 Uiso 1 1 calc R U . . .
H22C H -0.125737 0.258668 0.396002 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4111(9) 0.6992(8) 0.0626(10) 0.083(3) Uani 1 1 d . . . . .
H14A H 0.501035 0.706158 0.103758 0.125 Uiso 1 1 calc R U . . .
H14B H 0.390911 0.778528 0.090757 0.125 Uiso 1 1 calc R U . . .
H14C H 0.400176 0.678124 -0.016903 0.125 Uiso 1 1 calc R U . . .
C23 C 0.2398(10) 0.0774(10) 0.6555(8) 0.100(4) Uani 1 1 d . . . . .
H23A H 0.334513 0.107126 0.678184 0.151 Uiso 1 1 calc R U . . .
H23B H 0.215037 -0.011569 0.642623 0.151 Uiso 1 1 calc R U . . .
H23C H 0.209371 0.122503 0.714668 0.151 Uiso 1 1 calc R U . . .
I2 I 0.66976(6) 0.48115(5) 0.32247(5) 0.07122(19) Uani 1 1 d . . . . .
I3 I 0.53190(4) 0.08530(4) 0.16066(4) 0.05629(16) Uani 1 1 d . . . . .
Ga1 Ga 0.53701(6) 0.27637(6) 0.31691(6) 0.04368(19) Uani 1 1 d . . . . .
I1 I 0.57743(5) 0.25260(5) 0.50813(4) 0.05724(16) Uani 1 1 d . . . . .
O1A O 0.3668(7) 0.3003(7) 0.2640(7) 0.0342(3) Uani 0.5 1 d D . P A 2
O1 O 0.3548(8) 0.2637(7) 0.2784(7) 0.0342(3) Uani 0.5 1 d . . P A 1
H1A H 0.268(8) 0.349(8) 0.414(3) 0.08(3) Uiso 1 1 d D . . . .
H1B H 0.305(7) 0.457(3) 0.316(7) 0.07(2) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C1 P1 H1A 107(4) . . ?
C1 P1 H1B 110(3) . . ?
O1A P1 C1 111.3(4) . . ?
O1A P1 H1A 123(4) . . ?
O1A P1 H1B 93(4) . . ?
O1 P1 C1 107.5(4) . . ?
O1 P1 H1A 108(4) . . ?
O1 P1 H1B 112(4) . . ?
H1A P1 H1B 112(5) . . ?
C1 C2 C16 120.3(5) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 C16 121.4(5) . . ?
C2 C1 P1 119.3(4) . . ?
C6 C1 P1 118.7(4) . . ?
C6 C1 C2 121.9(5) . . ?
C17 C16 C2 120.8(5) . . ?
C21 C16 C2 118.9(5) . . ?
C21 C16 C17 120.3(6) . . ?
C1 C6 C7 120.9(5) . . ?
C5 C6 C1 117.7(5) . . ?
C5 C6 C7 121.4(5) . . ?
C12 C7 C6 119.7(5) . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 C12 119.9(6) . . ?
C7 C12 C15 120.6(6) . . ?
C11 C12 C7 119.0(6) . . ?
C11 C12 C15 120.4(6) . . ?
C16 C17 C24 121.2(6) . . ?
C18 C17 C16 118.6(6) . . ?
C18 C17 C24 120.2(6) . . ?
C12 C11 H11 118.7 . . ?
C12 C11 C10 122.6(6) . . ?
C10 C11 H11 118.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C16 C21 C22 120.5(6) . . ?
C20 C21 C16 118.7(6) . . ?
C20 C21 C22 120.7(6) . . ?
C7 C8 C13 120.4(6) . . ?
C9 C8 C7 118.8(6) . . ?
C9 C8 C13 120.8(6) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(6) . . ?
C10 C9 H9 118.8 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(6) . . ?
C19 C18 H18 118.9 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C10 C9 117.2(6) . . ?
C11 C10 C14 121.9(7) . . ?
C9 C10 C14 120.9(7) . . ?
C18 C19 C20 118.7(6) . . ?
C18 C19 C23 120.2(8) . . ?
C20 C19 C23 121.2(8) . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(6) . . ?
C4 C5 H5 119.5 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.5(6) . . ?
C19 C20 H20 119.3 . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
I2 Ga1 I1 114.18(3) . . ?
I3 Ga1 I2 114.64(3) . . ?
I3 Ga1 I1 114.63(3) . . ?
O1A Ga1 I2 97.6(2) . . ?
O1A Ga1 I3 102.8(2) . . ?
O1A Ga1 I1 110.9(2) . . ?
O1 Ga1 I2 112.7(2) . . ?
O1 Ga1 I3 99.2(2) . . ?
O1 Ga1 I1 99.3(2) . . ?
P1 O1A Ga1 136.2(5) . . ?
P1 O1 Ga1 136.1(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
P1 C1 1.783(5) . ?
P1 O1A 1.508(7) . ?
P1 O1 1.526(8) . ?
P1 H1A 1.25(2) . ?
P1 H1B 1.25(2) . ?
C2 C1 1.411(8) . ?
C2 C16 1.492(8) . ?
C2 C3 1.381(8) . ?
C1 C6 1.401(8) . ?
C16 C17 1.400(8) . ?
C16 C21 1.398(8) . ?
C6 C7 1.487(8) . ?
C6 C5 1.386(8) . ?
C7 C12 1.405(8) . ?
C7 C8 1.401(8) . ?
C12 C11 1.378(9) . ?
C12 C15 1.519(8) . ?
C17 C18 1.380(9) . ?
C17 C24 1.510(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.389(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(9) . ?
C21 C20 1.387(9) . ?
C21 C22 1.515(10) . ?
C8 C9 1.384(9) . ?
C8 C13 1.508(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 C14 1.501(11) . ?
C19 C20 1.384(11) . ?
C19 C23 1.526(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.394(10) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
I2 Ga1 2.5044(9) . ?
I3 Ga1 2.4916(8) . ?
Ga1 I1 2.5151(9) . ?
Ga1 O1A 1.892(7) . ?
Ga1 O1 1.875(8) . ?
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
P1 C1 C6 C7 -2.7(7) . . . . ?
P1 C1 C6 C5 177.0(5) . . . . ?
C2 C1 C6 C7 -179.9(5) . . . . ?
C2 C1 C6 C5 -0.2(8) . . . . ?
C2 C16 C17 C18 176.3(5) . . . . ?
C2 C16 C17 C24 -4.0(9) . . . . ?
C2 C16 C21 C20 -176.6(5) . . . . ?
C2 C16 C21 C22 2.7(9) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
C1 P1 O1A Ga1 -149.7(6) . . . . ?
C1 P1 O1 Ga1 172.4(6) . . . . ?
C1 C2 C16 C17 -86.3(7) . . . . ?
C1 C2 C16 C21 91.9(7) . . . . ?
C1 C2 C3 C4 -1.6(9) . . . . ?
C1 C6 C7 C12 92.7(7) . . . . ?
C1 C6 C7 C8 -85.4(7) . . . . ?
C1 C6 C5 C4 -0.8(10) . . . . ?
C16 C2 C1 P1 4.2(7) . . . . ?
C16 C2 C1 C6 -178.6(5) . . . . ?
C16 C2 C3 C4 178.5(6) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C16 C21 C20 C19 0.6(10) . . . . ?
C6 C7 C12 C11 -177.5(5) . . . . ?
C6 C7 C12 C15 2.6(8) . . . . ?
C6 C7 C8 C9 175.1(5) . . . . ?
C6 C7 C8 C13 -4.9(8) . . . . ?
C6 C5 C4 C3 0.7(12) . . . . ?
C7 C6 C5 C4 178.8(7) . . . . ?
C7 C12 C11 C10 1.7(9) . . . . ?
C7 C8 C9 C10 3.4(9) . . . . ?
C12 C7 C8 C9 -3.0(8) . . . . ?
C12 C7 C8 C13 177.0(6) . . . . ?
C12 C11 C10 C9 -1.4(10) . . . . ?
C12 C11 C10 C14 179.7(7) . . . . ?
C17 C16 C21 C20 1.5(9) . . . . ?
C17 C16 C21 C22 -179.2(6) . . . . ?
C17 C18 C19 C20 2.1(10) . . . . ?
C17 C18 C19 C23 -177.4(7) . . . . ?
C3 C2 C1 P1 -175.7(4) . . . . ?
C3 C2 C1 C6 1.4(8) . . . . ?
C3 C2 C16 C17 93.7(7) . . . . ?
C3 C2 C16 C21 -88.2(7) . . . . ?
C21 C16 C17 C18 -1.8(9) . . . . ?
C21 C16 C17 C24 178.0(6) . . . . ?
C8 C7 C12 C11 0.5(8) . . . . ?
C8 C7 C12 C15 -179.3(5) . . . . ?
C8 C9 C10 C11 -1.2(10) . . . . ?
C8 C9 C10 C14 177.6(7) . . . . ?
C18 C19 C20 C21 -2.4(10) . . . . ?
C15 C12 C11 C10 -178.4(6) . . . . ?
C5 C6 C7 C12 -87.0(7) . . . . ?
C5 C6 C7 C8 95.0(7) . . . . ?
C24 C17 C18 C19 -179.8(6) . . . . ?
C13 C8 C9 C10 -176.6(6) . . . . ?
C22 C21 C20 C19 -178.7(7) . . . . ?
C23 C19 C20 C21 177.1(7) . . . . ?
I2 Ga1 O1A P1 -96.2(7) . . . . ?
I2 Ga1 O1 P1 -48.7(8) . . . . ?
I3 Ga1 O1A P1 146.3(6) . . . . ?
I3 Ga1 O1 P1 -170.5(7) . . . . ?
I1 Ga1 O1A P1 23.4(8) . . . . ?
I1 Ga1 O1 P1 72.5(7) . . . . ?
O1A P1 C1 C2 104.5(5) . . . . ?
O1A P1 C1 C6 -72.8(5) . . . . ?
O1 P1 C1 C2 84.0(5) . . . . ?
O1 P1 C1 C6 -93.2(5) . . . . ?
