#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:03:49 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710538.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_7710538
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         'C18 H31 Ga I3 O P'
_chemical_formula_sum            'C18 H31 Ga I3 O P'
_chemical_formula_weight         744.82
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8750(8)
_cell_length_b                   7.1776(5)
_cell_length_c                   11.9265(6)
_cell_measurement_reflns_used    34462
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.11
_cell_volume                     1273.35(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  'XL  (Sheldrick, 2008)'
_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
;
 360 frames, detector distance = 80 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  0.0239
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17392
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.490
_diffrn_reflns_theta_min         2.189
_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    4.784
_exptl_absorpt_correction_T_max  0.3141
_exptl_absorpt_correction_T_min  0.2077
_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    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_size_rad          0.089
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.174(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0175
_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)+(0.0326P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0446
_reflns_d_resolution_high        0.673
_reflns_d_resolution_low         9.305
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                3196
_reflns_number_total             3232
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d2dt01575g2.cif
_cod_data_source_block           ks1561_cmpd_4MesStar
_cod_database_code               7710538
_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_max   0.419
_shelx_estimated_absorpt_t_min   0.319
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.826(18)
 0.174(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '80.0 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 99.6
_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 63.8
_stoe_evaluation_lana_max_2theta_desired 63.8
_stoe_evaluation_lana_mean_redundancy 5.3
_stoe_evaluation_lana_number_refls_after_or 24377
_stoe_evaluation_lana_number_refls_outliers 5708
_stoe_evaluation_lana_number_refls_total 30085
_stoe_evaluation_lana_number_refls_unique 4557
_stoe_evaluation_lana_number_refls_written 24377
_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 mm2
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta           6.9   13.7   20.5   27.3   34.1   40.9   47.7   54.5   61.3
#----------------------------------------------------------------------------
<Resolution>    5.23   2.92   1.97   1.49   1.20   1.01   0.88   0.77   0.70
N(total)         123    502   1227   2097   3180   4261   5367   6795   6533
<Redundancy>     4.0    4.8    5.0    5.0    5.0    5.0    5.2    5.5    5.9
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0  100.0   98.1
<I/sigma>      682.7  449.3  301.2  154.3  106.6   58.1   27.9   14.7    5.8
R(int)         0.019  0.016  0.016  0.017  0.017  0.021  0.025  0.037  0.069
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     ks1561
_stoe_measurement_max_exposure_per_frame '120.0 s'
_stoe_measurement_mean_exposure_per_frame '120.0 s'
_stoe_measurement_min_exposure_per_frame '120.0 s'
_stoe_measurement_total_exposure_time '12.0 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, z+1/2'
'x+1/2, -y, z+1/2'
'-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
I2 I 0.5000 0.43447(4) 0.85890(3) 0.02813(7) Uani 1 2 d S T P . .
I1 I 0.35979(2) -0.02555(3) 0.72172(2) 0.03961(8) Uani 1 1 d . . . . .
Ga1 Ga 0.5000 0.16798(6) 0.72044(4) 0.02370(9) Uani 1 2 d S T P . .
P1 P 0.5000 0.49385(17) 0.54863(10) 0.0243(2) Uani 1 2 d S T P . .
O1 O 0.5000 0.2870(5) 0.5797(3) 0.0302(6) Uani 1 2 d S T P . .
C4 C 0.5000 0.8185(6) 0.2290(4) 0.0267(8) Uani 1 2 d S T P A .
C2 C 0.41697(18) 0.6140(4) 0.3555(3) 0.0245(5) Uani 1 1 d . . . . .
C3 C 0.4202(2) 0.7449(5) 0.2701(3) 0.0276(6) Uani 1 1 d . . . . .
H3 H 0.3663 0.7853 0.2388 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5000 0.9718(7) 0.1401(4) 0.0304(9) Uani 1 2 d S T P . .
C1 C 0.5000 0.5600(6) 0.4048(4) 0.0235(8) Uani 1 2 d S T P . .
C7 C 0.2714(3) 0.4981(6) 0.2749(3) 0.0352(7) Uani 1 1 d . . . . .
H7A H 0.2562 0.6142 0.2397 0.053 Uiso 1 1 calc R U . . .
H7B H 0.2174 0.4298 0.2910 0.053 Uiso 1 1 calc R U . . .
H7C H 0.3088 0.4264 0.2255 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3226(3) 0.3502(6) 0.4498(4) 0.0427(9) Uani 1 1 d . . . . .
H8A H 0.3673 0.2689 0.4184 0.064 Uiso 1 1 calc R U . . .
H8B H 0.2646 0.2927 0.4439 0.064 Uiso 1 1 calc R U . . .
H8C H 0.3362 0.3732 0.5272 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2690(2) 0.6819(6) 0.4526(3) 0.0407(8) Uani 1 1 d . . . . .
H6A H 0.2966 0.6985 0.5247 0.061 Uiso 1 1 calc R U . . .
H6B H 0.2083 0.6396 0.4623 0.061 Uiso 1 1 calc R U . . .
H6C H 0.2689 0.7983 0.4130 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3224(2) 0.5365(5) 0.3850(3) 0.0297(7) Uani 1 1 d . . . . .
C10 C 0.5398(8) 1.1491(12) 0.1944(8) 0.057(3) Uani 0.5 1 d . . P A -1
H10A H 0.5012 1.1900 0.2540 0.086 Uiso 0.5 1 calc R U P A -1
H10B H 0.5445 1.2455 0.1389 0.086 Uiso 0.5 1 calc R U P A -1
H10C H 0.5984 1.1218 0.2238 0.086 Uiso 0.5 1 calc R U P A -1
C11 C 0.4369(9) 0.9165(14) 0.0426(8) 0.058(3) Uani 0.5 1 d . . P A -1
H11A H 0.4624 0.8134 0.0024 0.087 Uiso 0.5 1 calc R U P A -1
H11B H 0.4298 1.0205 -0.0073 0.087 Uiso 0.5 1 calc R U P A -1
H11C H 0.3793 0.8814 0.0721 0.087 Uiso 0.5 1 calc R U P A -1
C12 C 0.5906(7) 1.0188(18) 0.0949(11) 0.061(3) Uani 0.5 1 d . . P A -1
H12A H 0.6295 1.0548 0.1554 0.092 Uiso 0.5 1 calc R U P A -1
H12B H 0.5854 1.1199 0.0426 0.092 Uiso 0.5 1 calc R U P A -1
H12C H 0.6153 0.9119 0.0576 0.092 Uiso 0.5 1 calc R U P A -1
H1 H 0.429(3) 0.582(6) 0.577(4) 0.039(12) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
I1 Ga1 I2 114.556(14) 4_655 . ?
I1 Ga1 I2 114.556(14) . . ?
I1 Ga1 I1 112.67(2) . 4_655 ?
O1 Ga1 I2 103.83(11) . . ?
O1 Ga1 I1 104.89(6) . 4_655 ?
O1 Ga1 I1 104.89(6) . . ?
O1 P1 C1 119.5(2) . . ?
O1 P1 H1 115(2) . . ?
C1 P1 H1 97(2) . . ?
P1 O1 Ga1 131.0(2) . . ?
C3 C4 C3 117.5(4) . 4_655 ?
C3 C4 C9 121.2(2) 4_655 . ?
C3 C4 C9 121.2(2) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C5 116.1(3) . . ?
C1 C2 C5 126.6(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 C4 123.1(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C9 C10 107.6(5) . . ?
C4 C9 C11 109.7(4) . . ?
C10 C9 C11 139.3(6) . . ?
C12 C9 C4 114.5(4) . . ?
C12 C9 C10 67.6(7) . . ?
C12 C9 C11 109.5(9) . . ?
C2 C1 P1 118.1(2) 4_655 . ?
C2 C1 P1 118.1(2) . . ?
C2 C1 C2 120.6(4) . 4_655 ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C7 C5 C2 108.5(3) . . ?
C7 C5 C8 105.8(3) . . ?
C8 C5 C2 114.9(3) . . ?
C6 C5 C2 110.0(3) . . ?
C6 C5 C7 108.3(3) . . ?
C6 C5 C8 109.0(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
I2 Ga1 2.5270(6) . ?
I1 Ga1 2.5060(3) . ?
Ga1 I1 2.5060(3) 4_655 ?
Ga1 O1 1.883(3) . ?
P1 O1 1.531(4) . ?
P1 C1 1.779(5) . ?
P1 H1 1.27(5) . ?
C4 C3 1.389(4) . ?
C4 C3 1.389(4) 4_655 ?
C4 C9 1.528(6) . ?
C2 C3 1.387(5) . ?
C2 C1 1.422(4) . ?
C2 C5 1.554(4) . ?
C3 H3 0.9300 . ?
C9 C10 1.545(10) . ?
C9 C11 1.547(10) . ?
C9 C12 1.490(10) . ?
C1 C2 1.422(4) 4_655 ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C5 1.541(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C5 1.545(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C5 1.539(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
I2 Ga1 O1 P1 0.000(1) . . . . ?
I1 Ga1 O1 P1 120.55(3) . . . . ?
I1 Ga1 O1 P1 -120.55(3) 4_655 . . . ?
O1 P1 C1 C2 -99.9(3) . . . 4_655 ?
O1 P1 C1 C2 99.9(3) . . . . ?
C3 C4 C3 C2 5.3(7) 4_655 . . . ?
C3 C4 C9 C10 -66.9(6) 4_655 . . . ?
C3 C4 C9 C10 114.3(6) . . . . ?
C3 C4 C9 C11 129.5(6) 4_655 . . . ?
C3 C4 C9 C11 -49.2(8) . . . . ?
C3 C4 C9 C12 5.9(9) 4_655 . . . ?
C3 C4 C9 C12 -172.8(8) . . . . ?
C3 C2 C1 P1 149.1(3) . . . . ?
C3 C2 C1 C2 -10.5(6) . . . 4_655 ?
C3 C2 C5 C7 42.5(4) . . . . ?
C3 C2 C5 C8 160.7(3) . . . . ?
C3 C2 C5 C6 -75.8(4) . . . . ?
C9 C4 C3 C2 -175.9(4) . . . . ?
C1 P1 O1 Ga1 180.000(0) . . . . ?
C1 C2 C3 C4 2.4(6) . . . . ?
C1 C2 C5 C7 -135.4(4) . . . . ?
C1 C2 C5 C8 -17.2(5) . . . . ?
C1 C2 C5 C6 106.3(4) . . . . ?
C5 C2 C3 C4 -175.7(4) . . . . ?
C5 C2 C1 P1 -33.0(5) . . . . ?
C5 C2 C1 C2 167.4(2) . . . 4_655 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.826(18)
2 0.174(18)
