#------------------------------------------------------------------------------
#$Date: 2025-08-04 11:09:07 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/53/1575304.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_1575304
loop_
_publ_author_name
'Schwamm, Ryan J.'
'Bhide, Malavika A.'
'Nichol, Gary S.'
'Cowley, Michael J.'
_publ_section_title
;
 Reversible addition of ethene to gallium(i) monomers and dimers.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              13333
_journal_page_last               13344
_journal_paper_doi               10.1039/d4sc06894g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C48 H74 Ga2 N2 P2, 2(B C24 F20), 2(C6 H5 F)'
_chemical_formula_sum            'C108 H84 B2 F42 Ga2 N2 P2'
_chemical_formula_weight         2430.77
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-06
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.413(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8266(9)
_cell_length_b                   24.9376(12)
_cell_length_c                   16.2676(7)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      53.7600
_cell_measurement_theta_min      3.4030
_cell_volume                     5221.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  78.00   0.50    2.00    --   51.52 -99.00 -90.00  158
  2  ω   -124.00 -67.00   0.50    2.00    --  -52.02 -38.00-180.00  114
  3  ω    -72.00 -27.00   0.50    8.00    --  -87.44  77.00  90.00   90
  4  ω   -144.00-118.00   0.50    8.00    --  -87.44 -99.00-120.00   52
  5  ω   -158.00 -92.00   0.50    8.00    --  -87.44 -38.00-120.00  132
  6  ω    -44.00 -19.00   0.50    8.00    --  -87.44  57.00-120.00   50
  7  ω   -147.00 -99.00   0.50    8.00    --  -87.44 -99.00 -30.00   96
  8  ω   -148.00 -99.00   0.50    8.00    --  -87.44 -99.00  30.00   98
  9  ω    108.00 165.00   0.50    8.00    --  102.57  77.00 120.00  114
 10  ω     40.00  66.00   0.50    8.00    --  102.57 -77.00 120.00   52
 11  ω     41.00  92.00   0.50    8.00    --  102.57 -99.00  30.00  102
 12  ω     41.00  75.00   0.50    8.00    --  102.57 -77.00-120.00   68
 13  ω    106.00 149.00   0.50    8.00    --  102.57  77.00  60.00   86
 14  ω     41.00  75.00   0.50    8.00    --  102.57 -77.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0982945000
_diffrn_orient_matrix_UB_12      -0.0008561000
_diffrn_orient_matrix_UB_13      -0.0235233000
_diffrn_orient_matrix_UB_21      -0.0396936000
_diffrn_orient_matrix_UB_22      -0.0510121000
_diffrn_orient_matrix_UB_23      -0.0555289000
_diffrn_orient_matrix_UB_31      -0.0556189000
_diffrn_orient_matrix_UB_32      0.0348434000
_diffrn_orient_matrix_UB_33      -0.0818828000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17135
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        50.432
_diffrn_reflns_theta_max         50.432
_diffrn_reflns_theta_min         3.414
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           30
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.92378
_exptl_absorpt_correction_T_min  0.92378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       needle
_exptl_crystal_F_000             2452
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of fluorobenzene and HMDSO  by slow evaporation'
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.021
_exptl_crystal_size_rad          0.026
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         5425
_refine_ls_number_restraints     331
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0754
_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)+(0.1137P)²+10.1842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3570
_reflns_number_total             5425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06894g3.cif
_cod_data_source_block           mc24012
_cod_database_code               1575304
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C104H89Ga2N2P2B2F40
_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   0.958
_shelx_estimated_absorpt_t_min   0.712
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F21-C49
 1.36 with sigma of 0.02
 C49-C54 = C49-C50
 1.38 with sigma of 0.02
 C54-C53 = C53-C52 = C52-C51 = C51-C50
 1.39 with sigma of 0.02
 F21-C54 = F21-C50
 2.35 with sigma of 0.04
 C49-C53 = C49-C51
 2.37 with sigma of 0.04
 C54-C52 = C52-C50
 2.41 with sigma of 0.04
 C53-C51
 2.4 with sigma of 0.04
 C49-C54 \\sim C54-C53 \\sim C53-C52 \\sim C52-C51 \\sim C51-C50 \\sim C50-C49
 with sigma of 0.02
 C49-C53 \\sim C49-C51 \\sim C53-C51 \\sim C54-C50 \\sim C54-C52 \\sim C52-C50
 with sigma of 0.04
 C54-F21 \\sim C50-F21
 with sigma of 0.04
 F21-C49 \\sim F21A-C49A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C49-C54 \\sim C49A-C54A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 F21-C50 \\sim F21A-C50A
 with sigma of 0.04
 F21-C54 \\sim F21A-C54A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C49-C53 \\sim C49A-C53A
 with sigma of 0.04
 C50-C52 \\sim C50A-C52A
 with sigma of 0.04
 C50-C54 \\sim C50A-C54A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
3. Restrained planarity
 F21, C49, C50, C51, C52, C53, C54
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F21 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
F21A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
5. Rigid body (RIGU) restrains
 F21, C49, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F21A, C49A, C50A, C51A, C52A, C53A, C54A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(F21A)=Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=
 Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=1-FVAR(1)
 Sof(F21)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B)
7.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A)
7.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 1000'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mitegen tip in Paratone oil.'
_olex2_submission_original_sample_id MAB311
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.671
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 0.08052(9) 0.51820(5) 0.50135(7) 0.0546(4) Uani 1 1 d . . . . .
P1 P 0.2254(2) 0.56590(11) 0.59298(16) 0.0538(7) Uani 1 1 d . . . . .
N1 N 0.1243(6) 0.5223(3) 0.4078(5) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.2691(8) 0.5747(4) 0.5036(7) 0.057(3) Uani 1 1 d . . . . .
C2 C 0.2125(8) 0.5537(4) 0.4260(7) 0.057(3) Uani 1 1 d . . . . .
C3 C 0.2682(9) 0.5646(5) 0.3629(7) 0.068(3) Uani 1 1 d . . . . .
H3 H 0.225178 0.559001 0.299129 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3651(12) 0.5347(7) 0.3947(10) 0.115(5) Uani 1 1 d . . . . .
H4A H 0.352439 0.496803 0.405893 0.138 Uiso 1 1 calc R U . . .
H4B H 0.399701 0.535824 0.351138 0.138 Uiso 1 1 calc R U . . .
C5 C 0.4268(9) 0.5605(5) 0.4743(9) 0.082(4) Uani 1 1 d . . . . .
H5A H 0.489860 0.576148 0.468543 0.098 Uiso 1 1 calc R U . . .
H5B H 0.448320 0.534664 0.523885 0.098 Uiso 1 1 calc R U . . .
C6 C 0.3597(8) 0.6039(5) 0.4898(7) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.395781 0.632167 0.533971 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2999(9) 0.6235(5) 0.3890(10) 0.097(5) Uani 1 1 d . . . . .
H7A H 0.240342 0.647660 0.381406 0.116 Uiso 1 1 calc R U . . .
H7B H 0.346412 0.638768 0.361034 0.116 Uiso 1 1 calc R U . . .
C8 C 0.3174(8) 0.5247(4) 0.6794(6) 0.063(3) Uani 1 1 d . . . . .
C9 C 0.4256(9) 0.5487(6) 0.7132(7) 0.095(4) Uani 1 1 d . . . . .
H9A H 0.446093 0.557517 0.663070 0.142 Uiso 1 1 calc R U . . .
H9B H 0.474839 0.522840 0.751580 0.142 Uiso 1 1 calc R U . . .
H9C H 0.425853 0.581440 0.746658 0.142 Uiso 1 1 calc R U . . .
C10 C 0.3182(11) 0.4695(5) 0.6330(7) 0.096(5) Uani 1 1 d . . . . .
H10A H 0.250979 0.451619 0.619580 0.144 Uiso 1 1 calc R U . . .
H10B H 0.373512 0.446716 0.672451 0.144 Uiso 1 1 calc R U . . .
H10C H 0.330448 0.475638 0.578151 0.144 Uiso 1 1 calc R U . . .
C11 C 0.2841(9) 0.5143(5) 0.7582(6) 0.075(3) Uani 1 1 d . . . . .
H11A H 0.285721 0.548103 0.789501 0.112 Uiso 1 1 calc R U . . .
H11B H 0.331789 0.488602 0.798407 0.112 Uiso 1 1 calc R U . . .
H11C H 0.213401 0.499739 0.736956 0.112 Uiso 1 1 calc R U . . .
C12 C 0.1823(8) 0.6305(4) 0.6258(6) 0.065(3) Uani 1 1 d . . . . .
C13 C 0.1054(9) 0.6552(5) 0.5416(8) 0.083(3) Uani 1 1 d . . . . .
H13A H 0.139321 0.660263 0.498722 0.125 Uiso 1 1 calc R U . . .
H13B H 0.081889 0.690014 0.555282 0.125 Uiso 1 1 calc R U . . .
H13C H 0.045495 0.631331 0.516497 0.125 Uiso 1 1 calc R U . . .
C14 C 0.1259(11) 0.6210(5) 0.6906(9) 0.097(4) Uani 1 1 d . . . . .
H14A H 0.074327 0.592407 0.667755 0.146 Uiso 1 1 calc R U . . .
H14B H 0.091037 0.654049 0.696890 0.146 Uiso 1 1 calc R U . . .
H14C H 0.176550 0.610367 0.748230 0.146 Uiso 1 1 calc R U . . .
C15 C 0.2732(10) 0.6688(5) 0.6671(8) 0.092(4) Uani 1 1 d . . . . .
H15A H 0.317866 0.655136 0.725059 0.138 Uiso 1 1 calc R U . . .
H15B H 0.246715 0.704293 0.674176 0.138 Uiso 1 1 calc R U . . .
H15C H 0.313517 0.671661 0.628713 0.138 Uiso 1 1 calc R U . . .
C16 C 0.0724(8) 0.5019(4) 0.3185(6) 0.052(3) Uani 1 1 d . . . . .
C17 C 0.0956(9) 0.4498(5) 0.2993(7) 0.072(3) Uani 1 1 d . . . . .
C18 C 0.0477(11) 0.4319(5) 0.2135(8) 0.089(4) Uani 1 1 d . . . . .
H18 H 0.063785 0.396933 0.199018 0.107 Uiso 1 1 calc R U . . .
C19 C -0.0211(10) 0.4618(6) 0.1495(7) 0.079(3) Uani 1 1 d . . . . .
C20 C -0.0438(9) 0.5142(5) 0.1701(6) 0.069(3) Uani 1 1 d . . . . .
H20 H -0.091193 0.536090 0.125739 0.083 Uiso 1 1 calc R U . . .
C21 C 0.0029(8) 0.5334(4) 0.2545(7) 0.056(3) Uani 1 1 d . . . . .
C22 C 0.1684(11) 0.4150(5) 0.3697(9) 0.111(5) Uani 1 1 d . . . . .
H22A H 0.234904 0.433594 0.397474 0.166 Uiso 1 1 calc R U . . .
H22B H 0.179771 0.381348 0.343490 0.166 Uiso 1 1 calc R U . . .
H22C H 0.138282 0.407255 0.414417 0.166 Uiso 1 1 calc R U . . .
C23 C -0.0746(11) 0.4397(6) 0.0544(7) 0.111(5) Uani 1 1 d . . . . .
H23A H -0.022906 0.421785 0.035840 0.166 Uiso 1 1 calc R U . . .
H23B H -0.105968 0.469464 0.014061 0.166 Uiso 1 1 calc R U . . .
H23C H -0.128717 0.414066 0.053282 0.166 Uiso 1 1 calc R U . . .
C24 C -0.0188(10) 0.5902(5) 0.2744(8) 0.089(4) Uani 1 1 d . . . . .
H24A H -0.043826 0.590293 0.323508 0.134 Uiso 1 1 calc R U . . .
H24B H -0.071936 0.605907 0.221995 0.134 Uiso 1 1 calc R U . . .
H24C H 0.045073 0.611449 0.290449 0.134 Uiso 1 1 calc R U . . .
F1 F 0.4072(4) 0.8095(2) 0.4024(3) 0.0563(14) Uani 1 1 d . . . . .
F2 F 0.3877(4) 0.7345(2) 0.2810(3) 0.0625(15) Uani 1 1 d . . . . .
F3 F 0.5180(4) 0.6470(2) 0.3210(3) 0.0614(15) Uani 1 1 d . . . . .
F4 F 0.6649(4) 0.6386(2) 0.4827(3) 0.0591(14) Uani 1 1 d . . . . .
F5 F 0.6849(4) 0.7105(2) 0.6056(3) 0.0547(14) Uani 1 1 d . . . . .
F6 F 0.3427(4) 0.7545(2) 0.5235(3) 0.0636(15) Uani 1 1 d . . . . .
F7 F 0.1774(5) 0.7875(3) 0.5541(4) 0.0777(17) Uani 1 1 d . . . . .
F8 F 0.1795(5) 0.8809(3) 0.6403(4) 0.0774(18) Uani 1 1 d . . . . .
F9 F 0.3570(5) 0.9416(2) 0.6977(3) 0.0717(17) Uani 1 1 d . . . . .
F10 F 0.5236(5) 0.9089(2) 0.6670(3) 0.0609(15) Uani 1 1 d . . . . .
F11 F 0.4519(5) 0.9171(2) 0.4806(3) 0.0635(15) Uani 1 1 d . . . . .
F12 F 0.5435(6) 0.9876(2) 0.4130(4) 0.0835(19) Uani 1 1 d . . . . .
F13 F 0.7433(6) 0.9724(3) 0.4229(4) 0.095(2) Uani 1 1 d . . . . .
F14 F 0.8494(5) 0.8833(2) 0.5071(4) 0.0770(18) Uani 1 1 d . . . . .
F15 F 0.7613(4) 0.8142(2) 0.5819(3) 0.0583(14) Uani 1 1 d . . . . .
F16 F 0.7339(4) 0.8757(2) 0.7182(3) 0.0640(15) Uani 1 1 d . . . . .
F17 F 0.8398(5) 0.8446(3) 0.8820(3) 0.0822(19) Uani 1 1 d . . . . .
F18 F 0.7971(5) 0.7502(3) 0.9434(3) 0.088(2) Uani 1 1 d . . . . .
F19 F 0.6376(5) 0.6888(3) 0.8363(3) 0.0790(18) Uani 1 1 d . . . . .
F20 F 0.5270(5) 0.7198(2) 0.6736(3) 0.0620(15) Uani 1 1 d . . . . .
C25 C 0.5442(7) 0.7635(4) 0.5130(6) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.4728(7) 0.7665(4) 0.4263(6) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.4628(7) 0.7294(4) 0.3631(6) 0.048(2) Uani 1 1 d . . . . .
C28 C 0.5261(9) 0.6867(4) 0.3826(6) 0.054(3) Uani 1 1 d . . . . .
C29 C 0.6004(8) 0.6815(4) 0.4649(6) 0.052(3) Uani 1 1 d . . . . .
C30 C 0.6080(7) 0.7190(4) 0.5267(6) 0.045(2) Uani 1 1 d . . . . .
C31 C 0.4439(8) 0.8315(4) 0.5914(5) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.3519(9) 0.8026(4) 0.5655(6) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.2646(9) 0.8183(5) 0.5800(6) 0.060(3) Uani 1 1 d . . . . .
C34 C 0.2646(9) 0.8664(5) 0.6241(6) 0.057(3) Uani 1 1 d . . . . .
C35 C 0.3534(10) 0.8953(5) 0.6522(6) 0.059(3) Uani 1 1 d . . . . .
C36 C 0.4375(9) 0.8781(4) 0.6360(6) 0.052(3) Uani 1 1 d . . . . .
C37 C 0.6039(8) 0.8627(4) 0.5396(5) 0.050(3) Uani 1 1 d . . . . .
C38 C 0.5521(9) 0.9073(4) 0.4923(6) 0.054(3) Uani 1 1 d . . . . .
C39 C 0.5987(11) 0.9437(5) 0.4557(6) 0.067(3) Uani 1 1 d . . . . .
C40 C 0.6981(12) 0.9363(5) 0.4596(6) 0.070(3) Uani 1 1 d . . . . .
C41 C 0.7523(9) 0.8920(4) 0.5033(6) 0.057(3) Uani 1 1 d . . . . .
C42 C 0.7032(9) 0.8581(4) 0.5401(6) 0.056(3) Uani 1 1 d . . . . .
C43 C 0.6273(8) 0.7981(4) 0.6858(6) 0.051(3) Uani 1 1 d . . . . .
C44 C 0.7066(8) 0.8276(4) 0.7437(6) 0.053(3) Uani 1 1 d . . . . .
C45 C 0.7635(8) 0.8130(6) 0.8285(6) 0.067(3) Uani 1 1 d . . . . .
C46 C 0.7411(9) 0.7653(6) 0.8599(7) 0.065(3) Uani 1 1 d . . . . .
C47 C 0.6616(9) 0.7351(4) 0.8055(7) 0.058(3) Uani 1 1 d . . . . .
C48 C 0.6051(8) 0.7513(4) 0.7218(6) 0.050(3) Uani 1 1 d . . . . .
B1 B 0.5547(9) 0.8138(4) 0.5827(6) 0.048(3) Uani 1 1 d . . . . .
F21 F 0.8735(10) 0.6964(4) 0.7877(13) 0.110(6) Uani 0.69(2) 1 d D U P A 1
C49 C 0.9520(11) 0.7218(5) 0.7728(11) 0.070(4) Uani 0.69(2) 1 d D U P A 1
C50 C 0.9369(10) 0.7436(7) 0.6923(11) 0.069(4) Uani 0.69(2) 1 d D U P A 1
H50 H 0.870900 0.741197 0.645947 0.083 Uiso 0.69(2) 1 calc R U P A 1
C51 C 1.0184(11) 0.7693(8) 0.6786(9) 0.066(5) Uani 0.69(2) 1 d D U P A 1
H51 H 1.008631 0.785201 0.623076 0.079 Uiso 0.69(2) 1 calc R U P A 1
C52 C 1.1147(10) 0.7716(7) 0.7468(9) 0.053(4) Uani 0.69(2) 1 d D U P A 1
H52 H 1.171573 0.788365 0.737653 0.063 Uiso 0.69(2) 1 calc R U P A 1
C53 C 1.1277(12) 0.7496(7) 0.8275(9) 0.069(5) Uani 0.69(2) 1 d D U P A 1
H53 H 1.192662 0.752905 0.874901 0.083 Uiso 0.69(2) 1 calc R U P A 1
C54 C 1.0469(13) 0.7227(8) 0.8402(10) 0.079(5) Uani 0.69(2) 1 d D U P A 1
H54 H 1.057013 0.705267 0.894656 0.095 Uiso 0.69(2) 1 calc R U P A 1
F21A F 0.933(3) 0.7052(15) 0.861(3) 0.145(12) Uani 0.31(2) 1 d D U P A 2
C49A C 0.981(2) 0.733(2) 0.816(2) 0.104(10) Uani 0.31(2) 1 d D U P A 2
C50A C 0.924(2) 0.7462(19) 0.730(2) 0.094(10) Uani 0.31(2) 1 d D U P A 2
H50A H 0.850498 0.742161 0.706534 0.113 Uiso 0.31(2) 1 calc R U P A 2
C51A C 0.976(3) 0.765(3) 0.678(2) 0.101(10) Uani 0.31(2) 1 d D U P A 2
H51A H 0.937994 0.773380 0.617292 0.121 Uiso 0.31(2) 1 calc R U P A 2
C52A C 1.081(4) 0.773(2) 0.713(3) 0.108(11) Uani 0.31(2) 1 d D U P A 2
H52A H 1.114466 0.792158 0.679616 0.129 Uiso 0.31(2) 1 calc R U P A 2
C53A C 1.139(2) 0.754(2) 0.795(3) 0.109(11) Uani 0.31(2) 1 d D U P A 2
H53A H 1.212345 0.754581 0.816192 0.131 Uiso 0.31(2) 1 calc R U P A 2
C54A C 1.088(2) 0.734(3) 0.847(2) 0.110(10) Uani 0.31(2) 1 d D U P A 2
H54A H 1.126509 0.721120 0.904769 0.132 Uiso 0.31(2) 1 calc R U P A 2
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 1 -8 0.0777
2 16 -1 0.0099
-1 -16 1 0.0146
-8 1 8 0.0121
3 -10 5 0.0782
8 -1 -8 0.0052
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
P1 Ga1 Ga1 141.29(10) . 3_566 ?
N1 Ga1 Ga1 126.4(3) . 3_566 ?
N1 Ga1 P1 92.0(3) . . ?
C1 P1 Ga1 90.5(3) . . ?
C1 P1 C8 110.4(5) . . ?
C1 P1 C12 111.6(5) . . ?
C8 P1 Ga1 113.4(4) . . ?
C8 P1 C12 118.1(5) . . ?
C12 P1 Ga1 109.5(3) . . ?
C2 N1 Ga1 112.7(6) . . ?
C2 N1 C16 118.9(8) . . ?
C16 N1 Ga1 128.1(6) . . ?
C2 C1 P1 118.1(8) . . ?
C2 C1 C6 106.1(9) . . ?
C6 C1 P1 135.7(8) . . ?
N1 C2 C3 125.6(10) . . ?
C1 C2 N1 126.3(9) . . ?
C1 C2 C3 107.7(9) . . ?
C2 C3 H3 114.8 . . ?
C2 C3 C7 98.5(9) . . ?
C4 C3 C2 107.3(9) . . ?
C4 C3 H3 114.8 . . ?
C4 C3 C7 105.0(11) . . ?
C7 C3 H3 114.8 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C5 C4 C3 105.1(13) . . ?
C5 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
C4 C5 C6 106.1(11) . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
C1 C6 H6 116.8 . . ?
C1 C6 C7 98.6(8) . . ?
C5 C6 C1 105.6(9) . . ?
C5 C6 H6 116.8 . . ?
C5 C6 C7 99.5(9) . . ?
C7 C6 H6 116.8 . . ?
C3 C7 C6 88.8(8) . . ?
C3 C7 H7A 113.8 . . ?
C3 C7 H7B 113.8 . . ?
C6 C7 H7A 113.8 . . ?
C6 C7 H7B 113.8 . . ?
H7A C7 H7B 111.1 . . ?
C9 C8 P1 111.9(8) . . ?
C9 C8 C10 110.0(10) . . ?
C9 C8 C11 108.8(9) . . ?
C10 C8 P1 104.4(7) . . ?
C11 C8 P1 113.5(7) . . ?
C11 C8 C10 108.1(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 106.4(7) . . ?
C13 C12 C14 108.5(10) . . ?
C13 C12 C15 109.5(10) . . ?
C14 C12 P1 111.0(8) . . ?
C15 C12 P1 111.7(8) . . ?
C15 C12 C14 109.7(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
C17 C16 N1 118.4(8) . . ?
C21 C16 N1 120.7(9) . . ?
C21 C16 C17 120.9(8) . . ?
C16 C17 C22 120.8(9) . . ?
C18 C17 C16 117.5(10) . . ?
C18 C17 C22 121.7(11) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.8(12) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 118.9(10) . . ?
C18 C19 C23 121.2(12) . . ?
C20 C19 C23 119.9(11) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(10) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C24 120.8(9) . . ?
C20 C21 C16 120.2(9) . . ?
C20 C21 C24 118.9(10) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 B1 120.1(8) . . ?
C30 C25 C26 112.3(8) . . ?
C30 C25 B1 127.1(8) . . ?
F1 C26 C25 118.7(8) . . ?
C27 C26 F1 116.5(8) . . ?
C27 C26 C25 124.7(9) . . ?
C26 C27 F2 120.7(9) . . ?
C28 C27 F2 120.2(9) . . ?
C28 C27 C26 119.1(8) . . ?
C27 C28 F3 121.6(9) . . ?
C27 C28 C29 120.0(9) . . ?
C29 C28 F3 118.4(10) . . ?
F4 C29 C28 119.1(9) . . ?
C30 C29 F4 121.5(9) . . ?
C30 C29 C28 119.5(9) . . ?
F5 C30 C25 120.9(8) . . ?
C29 C30 F5 114.8(8) . . ?
C29 C30 C25 124.3(9) . . ?
C32 C31 C36 111.5(9) . . ?
C32 C31 B1 127.8(9) . . ?
C36 C31 B1 120.4(9) . . ?
F6 C32 C31 121.1(9) . . ?
F6 C32 C33 114.3(10) . . ?
C33 C32 C31 124.6(10) . . ?
F7 C33 C32 121.5(10) . . ?
F7 C33 C34 118.5(10) . . ?
C32 C33 C34 120.0(11) . . ?
F8 C34 C33 119.6(11) . . ?
F8 C34 C35 122.9(10) . . ?
C35 C34 C33 117.4(11) . . ?
C34 C35 F9 118.9(10) . . ?
C34 C35 C36 120.3(11) . . ?
C36 C35 F9 120.8(11) . . ?
F10 C36 C31 117.1(10) . . ?
F10 C36 C35 116.8(10) . . ?
C35 C36 C31 126.1(11) . . ?
C38 C37 B1 127.5(10) . . ?
C42 C37 C38 112.5(10) . . ?
C42 C37 B1 119.6(9) . . ?
F11 C38 C37 121.2(10) . . ?
F11 C38 C39 116.1(10) . . ?
C39 C38 C37 122.7(11) . . ?
C38 C39 F12 119.1(12) . . ?
C40 C39 F12 119.7(11) . . ?
C40 C39 C38 121.1(11) . . ?
F13 C40 C39 120.6(12) . . ?
F13 C40 C41 120.7(13) . . ?
C39 C40 C41 118.7(11) . . ?
F14 C41 C40 120.1(10) . . ?
F14 C41 C42 122.2(10) . . ?
C42 C41 C40 117.7(11) . . ?
C37 C42 F15 118.0(9) . . ?
C41 C42 F15 114.7(10) . . ?
C41 C42 C37 127.2(10) . . ?
C44 C43 C48 114.0(9) . . ?
C44 C43 B1 127.3(9) . . ?
C48 C43 B1 118.7(9) . . ?
F16 C44 C43 120.2(8) . . ?
C45 C44 F16 114.8(10) . . ?
C45 C44 C43 125.0(11) . . ?
F17 C45 C44 121.6(12) . . ?
F17 C45 C46 119.6(10) . . ?
C44 C45 C46 118.8(11) . . ?
F18 C46 C45 119.5(12) . . ?
F18 C46 C47 122.1(12) . . ?
C47 C46 C45 118.4(9) . . ?
F19 C47 C46 118.9(10) . . ?
F19 C47 C48 119.8(11) . . ?
C48 C47 C46 121.3(10) . . ?
F20 C48 C43 120.2(8) . . ?
F20 C48 C47 117.4(9) . . ?
C47 C48 C43 122.4(11) . . ?
C25 B1 C37 102.3(7) . . ?
C31 B1 C25 114.1(8) . . ?
C31 B1 C37 111.9(8) . . ?
C31 B1 C43 102.4(7) . . ?
C43 B1 C25 112.5(8) . . ?
C43 B1 C37 114.1(8) . . ?
F21 C49 C50 120.6(12) . . ?
F21 C49 C54 117.4(12) . . ?
C50 C49 C54 122.0(11) . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.5(11) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.3(11) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(11) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(11) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 118.6(11) . . ?
C49 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
F21A C49A C50A 117(2) . . ?
F21A C49A C54A 119(2) . . ?
C54A C49A C50A 121.0(17) . . ?
C49A C50A H50A 120.9 . . ?
C51A C50A C49A 118.2(17) . . ?
C51A C50A H50A 120.9 . . ?
C50A C51A H51A 119.7 . . ?
C52A C51A C50A 120.5(18) . . ?
C52A C51A H51A 119.7 . . ?
C51A C52A H52A 119.9 . . ?
C51A C52A C53A 120.2(19) . . ?
C53A C52A H52A 119.9 . . ?
C52A C53A H53A 120.5 . . ?
C54A C53A C52A 119.0(18) . . ?
C54A C53A H53A 120.5 . . ?
C49A C54A C53A 120.0(18) . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
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 Ga1 2.390(2) 3_566 ?
Ga1 P1 2.338(3) . ?
Ga1 N1 1.834(7) . ?
P1 C1 1.781(10) . ?
P1 C8 1.830(11) . ?
P1 C12 1.862(11) . ?
N1 C2 1.387(12) . ?
N1 C16 1.457(11) . ?
C1 C2 1.326(13) . ?
C1 C6 1.534(14) . ?
C2 C3 1.516(14) . ?
C3 H3 1.0000 . ?
C3 C4 1.453(17) . ?
C3 C7 1.547(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.417(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.506(16) . ?
C6 H6 1.0000 . ?
C6 C7 1.620(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.517(16) . ?
C8 C10 1.571(15) . ?
C8 C11 1.534(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.526(15) . ?
C12 C14 1.539(16) . ?
C12 C15 1.527(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(14) . ?
C16 C21 1.375(13) . ?
C17 C18 1.383(15) . ?
C17 C22 1.496(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.350(16) . ?
C19 C20 1.413(16) . ?
C19 C23 1.551(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(14) . ?
C21 C24 1.509(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F1 C26 1.366(10) . ?
F2 C27 1.366(10) . ?
F3 C28 1.384(10) . ?
F4 C29 1.356(11) . ?
F5 C30 1.351(10) . ?
F6 C32 1.364(11) . ?
F7 C33 1.361(12) . ?
F8 C34 1.345(11) . ?
F9 C35 1.361(12) . ?
F10 C36 1.350(11) . ?
F11 C38 1.350(11) . ?
F12 C39 1.371(13) . ?
F13 C40 1.352(12) . ?
F14 C41 1.340(12) . ?
F15 C42 1.380(11) . ?
F16 C44 1.365(11) . ?
F17 C45 1.349(12) . ?
F18 C46 1.348(11) . ?
F19 C47 1.349(11) . ?
F20 C48 1.334(11) . ?
C25 C26 1.397(12) . ?
C25 C30 1.383(13) . ?
C25 B1 1.660(14) . ?
C26 C27 1.352(13) . ?
C27 C28 1.341(13) . ?
C28 C29 1.363(13) . ?
C29 C30 1.349(13) . ?
C31 C32 1.386(14) . ?
C31 C36 1.391(14) . ?
C31 B1 1.651(15) . ?
C32 C33 1.368(14) . ?
C33 C34 1.399(15) . ?
C34 C35 1.351(15) . ?
C35 C36 1.352(14) . ?
C37 C38 1.392(13) . ?
C37 C42 1.375(14) . ?
C37 B1 1.671(15) . ?
C38 C39 1.370(15) . ?
C39 C40 1.365(16) . ?
C40 C41 1.377(16) . ?
C41 C42 1.354(14) . ?
C43 C44 1.371(13) . ?
C43 C48 1.389(13) . ?
C43 B1 1.657(14) . ?
C44 C45 1.364(14) . ?
C45 C46 1.374(16) . ?
C46 C47 1.360(15) . ?
C47 C48 1.360(13) . ?
F21 C49 1.353(12) . ?
C49 C50 1.361(11) . ?
C49 C54 1.370(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(11) . ?
C54 H54 0.9500 . ?
F21A C49A 1.35(2) . ?
C49A C50A 1.377(15) . ?
C49A C54A 1.371(14) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.377(15) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.372(15) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.375(15) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.373(15) . ?
C54A H54A 0.9500 . ?
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
Ga1 Ga1 N1 C2 169.5(5) 3_566 . . . ?
Ga1 Ga1 N1 C16 -3.6(9) 3_566 . . . ?
Ga1 P1 C1 C2 -0.3(8) . . . . ?
Ga1 P1 C1 C6 176.8(11) . . . . ?
Ga1 P1 C8 C9 157.4(7) . . . . ?
Ga1 P1 C8 C10 38.4(8) . . . . ?
Ga1 P1 C8 C11 -79.0(8) . . . . ?
Ga1 P1 C12 C13 -47.1(8) . . . . ?
Ga1 P1 C12 C14 70.7(8) . . . . ?
Ga1 P1 C12 C15 -166.6(7) . . . . ?
Ga1 N1 C2 C1 7.1(13) . . . . ?
Ga1 N1 C2 C3 179.5(8) . . . . ?
Ga1 N1 C16 C17 -91.0(11) . . . . ?
Ga1 N1 C16 C21 89.5(11) . . . . ?
P1 Ga1 N1 C2 -5.3(6) . . . . ?
P1 Ga1 N1 C16 -178.3(8) . . . . ?
P1 C1 C2 N1 -4.2(15) . . . . ?
P1 C1 C2 C3 -177.7(7) . . . . ?
P1 C1 C6 C5 113.7(11) . . . . ?
P1 C1 C6 C7 -143.8(10) . . . . ?
N1 C2 C3 C4 -107.8(13) . . . . ?
N1 C2 C3 C7 143.5(10) . . . . ?
N1 C16 C17 C18 -178.3(10) . . . . ?
N1 C16 C17 C22 2.6(17) . . . . ?
N1 C16 C21 C20 178.6(9) . . . . ?
N1 C16 C21 C24 1.9(15) . . . . ?
C1 P1 C8 C9 57.5(9) . . . . ?
C1 P1 C8 C10 -61.4(9) . . . . ?
C1 P1 C8 C11 -178.9(8) . . . . ?
C1 P1 C12 C13 51.5(9) . . . . ?
C1 P1 C12 C14 169.3(8) . . . . ?
C1 P1 C12 C15 -68.0(9) . . . . ?
C1 C2 C3 C4 65.8(13) . . . . ?
C1 C2 C3 C7 -42.9(11) . . . . ?
C1 C6 C7 C3 -54.7(9) . . . . ?
C2 N1 C16 C17 96.4(11) . . . . ?
C2 N1 C16 C21 -83.1(12) . . . . ?
C2 C1 C6 C5 -68.9(11) . . . . ?
C2 C1 C6 C7 33.5(11) . . . . ?
C2 C3 C4 C5 -69.2(13) . . . . ?
C2 C3 C7 C6 57.0(8) . . . . ?
C3 C4 C5 C6 3.5(14) . . . . ?
C4 C3 C7 C6 -53.5(10) . . . . ?
C4 C5 C6 C1 63.8(12) . . . . ?
C4 C5 C6 C7 -37.9(12) . . . . ?
C5 C6 C7 C3 52.9(9) . . . . ?
C6 C1 C2 N1 177.9(9) . . . . ?
C6 C1 C2 C3 4.4(11) . . . . ?
C7 C3 C4 C5 34.9(13) . . . . ?
C8 P1 C1 C2 115.0(9) . . . . ?
C8 P1 C1 C6 -67.9(12) . . . . ?
C8 P1 C12 C13 -179.0(7) . . . . ?
C8 P1 C12 C14 -61.2(10) . . . . ?
C8 P1 C12 C15 61.5(10) . . . . ?
C12 P1 C1 C2 -111.6(9) . . . . ?
C12 P1 C1 C6 65.5(12) . . . . ?
C12 P1 C8 C9 -72.5(9) . . . . ?
C12 P1 C8 C10 168.5(8) . . . . ?
C12 P1 C8 C11 51.1(10) . . . . ?
C16 N1 C2 C1 -179.2(10) . . . . ?
C16 N1 C2 C3 -6.8(14) . . . . ?
C16 C17 C18 C19 -1.5(19) . . . . ?
C17 C16 C21 C20 -0.9(16) . . . . ?
C17 C16 C21 C24 -177.6(11) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C23 -179.0(13) . . . . ?
C18 C19 C20 C21 -0.9(18) . . . . ?
C19 C20 C21 C16 0.7(16) . . . . ?
C19 C20 C21 C24 177.5(11) . . . . ?
C21 C16 C17 C18 1.2(17) . . . . ?
C21 C16 C17 C22 -177.8(11) . . . . ?
C22 C17 C18 C19 177.6(13) . . . . ?
C23 C19 C20 C21 179.4(11) . . . . ?
F1 C26 C27 F2 -2.4(13) . . . . ?
F1 C26 C27 C28 179.1(8) . . . . ?
F2 C27 C28 F3 0.3(14) . . . . ?
F2 C27 C28 C29 -179.5(8) . . . . ?
F3 C28 C29 F4 1.5(13) . . . . ?
F3 C28 C29 C30 -178.3(8) . . . . ?
F4 C29 C30 F5 1.0(13) . . . . ?
F4 C29 C30 C25 -179.5(8) . . . . ?
F6 C32 C33 F7 0.1(12) . . . . ?
F6 C32 C33 C34 178.7(8) . . . . ?
F7 C33 C34 F8 0.5(13) . . . . ?
F7 C33 C34 C35 177.6(8) . . . . ?
F8 C34 C35 F9 -1.0(13) . . . . ?
F8 C34 C35 C36 178.2(8) . . . . ?
F9 C35 C36 F10 -0.1(12) . . . . ?
F9 C35 C36 C31 179.2(8) . . . . ?
F11 C38 C39 F12 2.1(13) . . . . ?
F11 C38 C39 C40 -176.7(9) . . . . ?
F12 C39 C40 F13 1.0(14) . . . . ?
F12 C39 C40 C41 179.6(8) . . . . ?
F13 C40 C41 F14 -2.4(14) . . . . ?
F13 C40 C41 C42 178.6(8) . . . . ?
F14 C41 C42 F15 0.2(13) . . . . ?
F14 C41 C42 C37 -179.5(9) . . . . ?
F16 C44 C45 F17 0.5(14) . . . . ?
F16 C44 C45 C46 179.7(9) . . . . ?
F17 C45 C46 F18 -1.3(15) . . . . ?
F17 C45 C46 C47 178.0(9) . . . . ?
F18 C46 C47 F19 0.6(15) . . . . ?
F18 C46 C47 C48 179.3(8) . . . . ?
F19 C47 C48 F20 0.2(13) . . . . ?
F19 C47 C48 C43 -178.8(9) . . . . ?
C25 C26 C27 F2 177.2(8) . . . . ?
C25 C26 C27 C28 -1.2(15) . . . . ?
C26 C25 C30 F5 177.2(8) . . . . ?
C26 C25 C30 C29 -2.3(13) . . . . ?
C26 C25 B1 C31 53.6(11) . . . . ?
C26 C25 B1 C37 -67.5(11) . . . . ?
C26 C25 B1 C43 169.6(8) . . . . ?
C26 C27 C28 F3 178.7(8) . . . . ?
C26 C27 C28 C29 -1.0(15) . . . . ?
C27 C28 C29 F4 -178.7(9) . . . . ?
C27 C28 C29 C30 1.5(14) . . . . ?
C28 C29 C30 F5 -179.2(8) . . . . ?
C28 C29 C30 C25 0.3(15) . . . . ?
C30 C25 C26 F1 -177.6(8) . . . . ?
C30 C25 C26 C27 2.8(13) . . . . ?
C30 C25 B1 C31 -134.7(9) . . . . ?
C30 C25 B1 C37 104.2(10) . . . . ?
C30 C25 B1 C43 -18.7(13) . . . . ?
C31 C32 C33 F7 -178.9(8) . . . . ?
C31 C32 C33 C34 -0.3(14) . . . . ?
C32 C31 C36 F10 178.0(7) . . . . ?
C32 C31 C36 C35 -1.2(13) . . . . ?
C32 C31 B1 C25 16.5(13) . . . . ?
C32 C31 B1 C37 132.2(9) . . . . ?
C32 C31 B1 C43 -105.2(10) . . . . ?
C32 C33 C34 F8 -178.1(8) . . . . ?
C32 C33 C34 C35 -1.1(13) . . . . ?
C33 C34 C35 F9 -178.0(7) . . . . ?
C33 C34 C35 C36 1.2(14) . . . . ?
C34 C35 C36 F10 -179.3(8) . . . . ?
C34 C35 C36 C31 0.0(14) . . . . ?
C36 C31 C32 F6 -177.5(7) . . . . ?
C36 C31 C32 C33 1.3(13) . . . . ?
C36 C31 B1 C25 -169.7(8) . . . . ?
C36 C31 B1 C37 -54.1(10) . . . . ?
C36 C31 B1 C43 68.5(10) . . . . ?
C37 C38 C39 F12 -177.5(8) . . . . ?
C37 C38 C39 C40 3.7(15) . . . . ?
C38 C37 C42 F15 -177.4(7) . . . . ?
C38 C37 C42 C41 2.3(14) . . . . ?
C38 C37 B1 C25 104.7(10) . . . . ?
C38 C37 B1 C31 -17.9(12) . . . . ?
C38 C37 B1 C43 -133.6(9) . . . . ?
C38 C39 C40 F13 179.8(8) . . . . ?
C38 C39 C40 C41 -1.6(15) . . . . ?
C39 C40 C41 F14 179.0(9) . . . . ?
C39 C40 C41 C42 0.0(14) . . . . ?
C40 C41 C42 F15 179.2(8) . . . . ?
C40 C41 C42 C37 -0.5(15) . . . . ?
C42 C37 C38 F11 176.6(8) . . . . ?
C42 C37 C38 C39 -3.8(13) . . . . ?
C42 C37 B1 C25 -67.3(10) . . . . ?
C42 C37 B1 C31 170.1(8) . . . . ?
C42 C37 B1 C43 54.4(11) . . . . ?
C43 C44 C45 F17 -179.2(9) . . . . ?
C43 C44 C45 C46 -0.1(16) . . . . ?
C44 C43 C48 F20 177.4(8) . . . . ?
C44 C43 C48 C47 -3.6(13) . . . . ?
C44 C43 B1 C25 132.0(10) . . . . ?
C44 C43 B1 C31 -105.1(10) . . . . ?
C44 C43 B1 C37 16.0(13) . . . . ?
C44 C45 C46 F18 179.5(9) . . . . ?
C44 C45 C46 C47 -1.2(15) . . . . ?
C45 C46 C47 F19 -178.7(9) . . . . ?
C45 C46 C47 C48 0.0(15) . . . . ?
C46 C47 C48 F20 -178.4(9) . . . . ?
C46 C47 C48 C43 2.6(15) . . . . ?
C48 C43 C44 F16 -177.3(8) . . . . ?
C48 C43 C44 C45 2.4(14) . . . . ?
C48 C43 B1 C25 -51.2(11) . . . . ?
C48 C43 B1 C31 71.7(10) . . . . ?
C48 C43 B1 C37 -167.2(8) . . . . ?
B1 C25 C26 F1 -4.7(13) . . . . ?
B1 C25 C26 C27 175.6(9) . . . . ?
B1 C25 C30 F5 5.0(14) . . . . ?
B1 C25 C30 C29 -174.5(9) . . . . ?
B1 C31 C32 F6 -3.4(13) . . . . ?
B1 C31 C32 C33 175.5(8) . . . . ?
B1 C31 C36 F10 3.4(11) . . . . ?
B1 C31 C36 C35 -175.9(8) . . . . ?
B1 C37 C38 F11 4.1(14) . . . . ?
B1 C37 C38 C39 -176.3(9) . . . . ?
B1 C37 C42 F15 -4.3(12) . . . . ?
B1 C37 C42 C41 175.4(9) . . . . ?
B1 C43 C44 F16 -0.4(14) . . . . ?
B1 C43 C44 C45 179.3(9) . . . . ?
B1 C43 C48 F20 0.2(13) . . . . ?
B1 C43 C48 C47 179.2(9) . . . . ?
F21 C49 C50 C51 -179.9(13) . . . . ?
F21 C49 C54 C53 -178.4(14) . . . . ?
C49 C50 C51 C52 1(2) . . . . ?
C50 C49 C54 C53 4(2) . . . . ?
C50 C51 C52 C53 -2(2) . . . . ?
C51 C52 C53 C54 3(2) . . . . ?
C52 C53 C54 C49 -5(3) . . . . ?
C54 C49 C50 C51 -2(2) . . . . ?
F21A C49A C50A C51A -168(5) . . . . ?
F21A C49A C54A C53A 169(5) . . . . ?
C49A C50A C51A C52A -3(8) . . . . ?
C50A C49A C54A C53A 7(9) . . . . ?
C50A C51A C52A C53A 11(9) . . . . ?
C51A C52A C53A C54A -10(9) . . . . ?
C52A C53A C54A C49A 1(9) . . . . ?
C54A C49A C50A C51A -6(7) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.8535 1.0511 -8.0744 -0.0914 0.5080 0.8565
1.6430 15.9085 -0.5322 0.1604 -0.8472 0.5065
-1.4117 -15.9559 1.1749 -0.1527 0.8047 -0.5736
-7.7891 0.6149 8.2172 -0.9594 -0.1785 -0.2182
3.4761 -9.5463 5.4743 0.2211 0.0450 -0.9742
7.9378 -1.0525 -7.9542 0.9683 0.1803 0.1731
