#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:46:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179513 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/10/4341072.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_4341072
loop_
_publ_author_name
'Malbrecht, Brian J.'
'Dube, Jonathan W.'
'Willans, Mathew J.'
'Ragogna, Paul J.'
_publ_section_title
;
 Addressing the chemical sorcery of "GaI": benefits of
 solid-state analysis aiding in the synthesis of P→ Ga
 coordination compounds.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9644
_journal_page_last               9656
_journal_paper_doi               10.1021/ic501139w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C38 H34 B Ga I P2'
_chemical_formula_sum            'C38 H34 B Ga I P2'
_chemical_formula_weight         760.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.16(3)
_cell_angle_beta                 93.01(3)
_cell_angle_gamma                110.49(3)
_cell_formula_units_Z            2
_cell_length_a                   12.644(3)
_cell_length_b                   13.368(3)
_cell_length_c                   13.432(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2014.1(10)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  cif_to_tables
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22320
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.8443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.796
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0718P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                4270
_reflns_number_total             7200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501139w_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341072--4341075.cif.
;
_cod_original_cell_volume        2014.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341072
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.87315(4) 0.45917(5) 0.26767(4) 0.03395(19) Uani 1 1 d .
Ga1 Ga 1.03635(6) 0.52240(6) 0.42221(6) 0.0207(2) Uani 1 1 d .
P1 P 1.16073(15) 0.71094(16) 0.42510(16) 0.0229(5) Uani 1 1 d .
C1 C 1.2863(5) 0.7039(6) 0.3713(6) 0.0217(17) Uani 1 1 d .
H1A H 1.2609 0.6527 0.2979 0.026 Uiso 1 1 calc R
H1B H 1.3324 0.7797 0.3683 0.026 Uiso 1 1 calc R
B1 B 1.3726(7) 0.6616(7) 0.4322(7) 0.0230(19) Uani 1 1 d .
P2 P 1.17610(15) 0.44371(16) 0.36837(15) 0.0216(4) Uani 1 1 d .
C2 C 1.3009(6) 0.5442(6) 0.4590(5) 0.0222(17) Uani 1 1 d .
H2A H 1.2781 0.5660 0.5286 0.027 Uiso 1 1 calc R
H2B H 1.3544 0.5062 0.4654 0.027 Uiso 1 1 calc R
C11 C 1.2136(6) 0.8282(6) 0.5487(6) 0.0236(17) Uani 1 1 d .
C12 C 1.2404(6) 0.9379(6) 0.5460(7) 0.0307(19) Uani 1 1 d .
H12A H 1.2235 0.9510 0.4822 0.037 Uiso 1 1 calc R
C13 C 1.2915(6) 1.0266(7) 0.6367(7) 0.034(2) Uani 1 1 d .
H13A H 1.3095 1.1013 0.6350 0.041 Uiso 1 1 calc R
C14 C 1.3167(7) 1.0102(8) 0.7279(7) 0.043(2) Uani 1 1 d .
H14A H 1.3525 1.0729 0.7896 0.051 Uiso 1 1 calc R
C15 C 1.2906(7) 0.9023(8) 0.7321(7) 0.042(2) Uani 1 1 d .
H15A H 1.3074 0.8902 0.7966 0.050 Uiso 1 1 calc R
C16 C 1.2392(6) 0.8112(7) 0.6404(6) 0.0310(19) Uani 1 1 d .
H16A H 1.2221 0.7367 0.6423 0.037 Uiso 1 1 calc R
C21 C 1.0789(6) 0.7547(6) 0.3401(6) 0.0222(17) Uani 1 1 d U
C22 C 0.9809(6) 0.7670(6) 0.3701(7) 0.0324(19) Uani 1 1 d .
H22A H 0.9587 0.7557 0.4339 0.039 Uiso 1 1 calc R
C23 C 0.9142(7) 0.7960(7) 0.3062(7) 0.039(2) Uani 1 1 d .
H23A H 0.8477 0.8076 0.3273 0.047 Uiso 1 1 calc R
C24 C 0.9448(8) 0.8078(7) 0.2136(8) 0.048(2) Uani 1 1 d .
H24A H 0.8983 0.8252 0.1686 0.057 Uiso 1 1 calc R
C25 C 1.0435(8) 0.7944(8) 0.1843(7) 0.052(3) Uani 1 1 d .
H25A H 1.0652 0.8033 0.1196 0.063 Uiso 1 1 calc R
C26 C 1.1096(7) 0.7685(7) 0.2487(7) 0.039(2) Uani 1 1 d .
H26A H 1.1779 0.7601 0.2290 0.047 Uiso 1 1 calc R
C31 C 1.2061(6) 0.4189(6) 0.2350(6) 0.0273(18) Uani 1 1 d .
C32 C 1.2906(7) 0.3762(8) 0.2083(7) 0.045(2) Uani 1 1 d .
H32A H 1.3308 0.3610 0.2604 0.055 Uiso 1 1 calc R
C33 C 1.3162(8) 0.3562(9) 0.1118(8) 0.057(3) Uani 1 1 d .
H33A H 1.3741 0.3271 0.0958 0.069 Uiso 1 1 calc R
C34 C 1.2594(9) 0.3774(8) 0.0356(8) 0.059(3) Uani 1 1 d .
H34A H 1.2792 0.3641 -0.0328 0.071 Uiso 1 1 calc R
C35 C 1.1752(9) 0.4171(8) 0.0566(7) 0.054(3) Uani 1 1 d .
H35A H 1.1342 0.4282 0.0020 0.065 Uiso 1 1 calc R
C36 C 1.1478(7) 0.4421(7) 0.1593(7) 0.043(2) Uani 1 1 d .
H36A H 1.0917 0.4735 0.1758 0.052 Uiso 1 1 calc R
C41 C 1.1440(6) 0.3067(6) 0.3830(6) 0.0236(17) Uani 1 1 d .
C42 C 1.2269(6) 0.2841(6) 0.4346(6) 0.0317(19) Uani 1 1 d .
H42A H 1.2996 0.3417 0.4667 0.038 Uiso 1 1 calc R
C43 C 1.2003(7) 0.1729(6) 0.4380(7) 0.038(2) Uani 1 1 d .
H43A H 1.2544 0.1566 0.4758 0.046 Uiso 1 1 calc R
C44 C 1.0982(7) 0.0896(7) 0.3879(7) 0.038(2) Uani 1 1 d .
H44A H 1.0835 0.0149 0.3883 0.046 Uiso 1 1 calc R
C45 C 1.0170(7) 0.1110(6) 0.3372(7) 0.040(2) Uani 1 1 d .
H45A H 0.9454 0.0519 0.3041 0.048 Uiso 1 1 calc R
C46 C 1.0382(6) 0.2211(6) 0.3333(6) 0.033(2) Uani 1 1 d .
H46A H 0.9817 0.2364 0.2977 0.040 Uiso 1 1 calc R
C51 C 1.4533(6) 0.7577(6) 0.5405(6) 0.0249(18) Uani 1 1 d .
C52 C 1.5045(6) 0.8705(6) 0.5485(7) 0.033(2) Uani 1 1 d .
H52A H 1.4895 0.8929 0.4898 0.040 Uiso 1 1 calc R
C53 C 1.5762(7) 0.9520(7) 0.6378(7) 0.039(2) Uani 1 1 d .
H53A H 1.6078 1.0284 0.6396 0.047 Uiso 1 1 calc R
C54 C 1.6018(7) 0.9233(7) 0.7233(7) 0.041(2) Uani 1 1 d .
H54A H 1.6508 0.9788 0.7850 0.049 Uiso 1 1 calc R
C55 C 1.5551(7) 0.8122(7) 0.7180(6) 0.037(2) Uani 1 1 d .
H55A H 1.5724 0.7896 0.7758 0.044 Uiso 1 1 calc R
C56 C 1.4824(6) 0.7329(6) 0.6276(6) 0.0299(19) Uani 1 1 d .
H56A H 1.4508 0.6567 0.6262 0.036 Uiso 1 1 calc R
C61 C 1.4649(6) 0.6391(6) 0.3515(6) 0.0203(16) Uani 1 1 d .
C62 C 1.4857(6) 0.6796(6) 0.2705(6) 0.0310(19) Uani 1 1 d .
H62A H 1.4432 0.7213 0.2553 0.037 Uiso 1 1 calc R
C63 C 1.5670(7) 0.6635(7) 0.2069(7) 0.039(2) Uani 1 1 d .
H63A H 1.5797 0.6949 0.1512 0.046 Uiso 1 1 calc R
C64 C 1.6274(7) 0.6021(7) 0.2264(7) 0.034(2) Uani 1 1 d .
H64A H 1.6832 0.5907 0.1847 0.041 Uiso 1 1 calc R
C65 C 1.6068(6) 0.5576(7) 0.3061(6) 0.034(2) Uani 1 1 d .
H65A H 1.6469 0.5133 0.3198 0.040 Uiso 1 1 calc R
C66 C 1.5278(6) 0.5770(6) 0.3668(6) 0.0306(19) Uani 1 1 d .
H66A H 1.5156 0.5459 0.4227 0.037 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
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'
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
P2 Ga1 P1 92.98(7) . .
P2 Ga1 Ga1 111.93(7) . 2_766
P1 Ga1 Ga1 123.85(7) . 2_766
P2 Ga1 I1 110.41(6) . .
P1 Ga1 I1 104.04(7) . .
Ga1 Ga1 I1 111.88(5) 2_766 .
C1 P1 C11 105.7(3) . .
C1 P1 C21 109.2(3) . .
C11 P1 C21 105.1(3) . .
C1 P1 Ga1 109.2(2) . .
C11 P1 Ga1 120.7(2) . .
C21 P1 Ga1 106.6(2) . .
B1 C1 P1 118.4(5) . .
B1 C1 H1A 107.7 . .
P1 C1 H1A 107.7 . .
B1 C1 H1B 107.7 . .
P1 C1 H1B 107.7 . .
H1A C1 H1B 107.1 . .
C51 B1 C2 109.1(6) . .
C51 B1 C1 113.7(6) . .
C2 B1 C1 112.1(6) . .
C51 B1 C61 105.0(5) . .
C2 B1 C61 109.8(6) . .
C1 B1 C61 106.8(6) . .
C2 P2 C41 110.1(3) . .
C2 P2 C31 110.2(3) . .
C41 P2 C31 101.3(3) . .
C2 P2 Ga1 101.0(2) . .
C41 P2 Ga1 113.2(2) . .
C31 P2 Ga1 121.1(3) . .
B1 C2 P2 117.8(5) . .
B1 C2 H2A 107.9 . .
P2 C2 H2A 107.9 . .
B1 C2 H2B 107.9 . .
P2 C2 H2B 107.9 . .
H2A C2 H2B 107.2 . .
C16 C11 C12 119.5(7) . .
C16 C11 P1 120.9(6) . .
C12 C11 P1 119.1(6) . .
C13 C12 C11 119.3(8) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C14 C13 C12 121.4(8) . .
C14 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
C13 C14 C15 120.1(8) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C14 C15 C16 119.1(8) . .
C14 C15 H15A 120.4 . .
C16 C15 H15A 120.4 . .
C11 C16 C15 120.5(8) . .
C11 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C26 C21 C22 120.6(7) . .
C26 C21 P1 121.8(6) . .
C22 C21 P1 117.5(6) . .
C21 C22 C23 119.4(8) . .
C21 C22 H22A 120.3 . .
C23 C22 H22A 120.3 . .
C24 C23 C22 119.5(8) . .
C24 C23 H23A 120.2 . .
C22 C23 H23A 120.2 . .
C23 C24 C25 120.3(8) . .
C23 C24 H24A 119.8 . .
C25 C24 H24A 119.8 . .
C26 C25 C24 119.6(9) . .
C26 C25 H25A 120.2 . .
C24 C25 H25A 120.2 . .
C21 C26 C25 120.5(8) . .
C21 C26 H26A 119.7 . .
C25 C26 H26A 119.7 . .
C36 C31 C32 119.4(7) . .
C36 C31 P2 121.7(6) . .
C32 C31 P2 118.9(6) . .
C33 C32 C31 121.6(9) . .
C33 C32 H32A 119.2 . .
C31 C32 H32A 119.2 . .
C32 C33 C34 120.2(10) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C35 C34 C33 120.7(9) . .
C35 C34 H34A 119.6 . .
C33 C34 H34A 119.6 . .
C34 C35 C36 120.5(10) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
C31 C36 C35 117.6(8) . .
C31 C36 H36A 121.2 . .
C35 C36 H36A 121.2 . .
C42 C41 C46 120.6(7) . .
C42 C41 P2 120.3(5) . .
C46 C41 P2 118.8(6) . .
C41 C42 C43 118.4(7) . .
C41 C42 H42A 120.8 . .
C43 C42 H42A 120.8 . .
C44 C43 C42 120.7(8) . .
C44 C43 H43A 119.6 . .
C42 C43 H43A 119.6 . .
C45 C44 C43 121.1(7) . .
C45 C44 H44A 119.4 . .
C43 C44 H44A 119.4 . .
C44 C45 C46 120.4(8) . .
C44 C45 H45A 119.8 . .
C46 C45 H45A 119.8 . .
C41 C46 C45 118.7(7) . .
C41 C46 H46A 120.7 . .
C45 C46 H46A 120.7 . .
C56 C51 C52 114.2(7) . .
C56 C51 B1 123.2(7) . .
C52 C51 B1 122.4(7) . .
C53 C52 C51 123.2(8) . .
C53 C52 H52A 118.4 . .
C51 C52 H52A 118.4 . .
C54 C53 C52 120.4(8) . .
C54 C53 H53A 119.8 . .
C52 C53 H53A 119.8 . .
C53 C54 C55 118.3(8) . .
C53 C54 H54A 120.8 . .
C55 C54 H54A 120.8 . .
C54 C55 C56 119.7(8) . .
C54 C55 H55A 120.1 . .
C56 C55 H55A 120.1 . .
C51 C56 C55 124.1(7) . .
C51 C56 H56A 117.9 . .
C55 C56 H56A 117.9 . .
C62 C61 C66 114.8(7) . .
C62 C61 B1 124.7(6) . .
C66 C61 B1 120.5(6) . .
C61 C62 C63 123.5(7) . .
C61 C62 H62A 118.2 . .
C63 C62 H62A 118.2 . .
C64 C63 C62 119.1(8) . .
C64 C63 H63A 120.5 . .
C62 C63 H63A 120.5 . .
C65 C64 C63 119.1(7) . .
C65 C64 H64A 120.4 . .
C63 C64 H64A 120.4 . .
C64 C65 C66 119.6(7) . .
C64 C65 H65A 120.2 . .
C66 C65 H65A 120.2 . .
C65 C66 C61 123.9(8) . .
C65 C66 H66A 118.0 . .
C61 C66 H66A 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Ga1 2.5755(14) .
Ga1 P2 2.401(2) .
Ga1 P1 2.448(2) .
Ga1 Ga1 2.4666(16) 2_766
P1 C1 1.800(6) .
P1 C11 1.833(8) .
P1 C21 1.841(7) .
C1 B1 1.666(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
B1 C51 1.642(11) .
B1 C2 1.663(10) .
B1 C61 1.680(10) .
P2 C2 1.783(7) .
P2 C41 1.802(7) .
P2 C31 1.814(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C11 C16 1.357(10) .
C11 C12 1.397(10) .
C12 C13 1.373(11) .
C12 H12A 0.9500 .
C13 C14 1.345(11) .
C13 H13A 0.9500 .
C14 C15 1.381(12) .
C14 H14A 0.9500 .
C15 C16 1.396(11) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C21 C26 1.348(11) .
C21 C22 1.372(10) .
C22 C23 1.392(10) .
C22 H22A 0.9500 .
C23 C24 1.356(12) .
C23 H23A 0.9500 .
C24 C25 1.383(12) .
C24 H24A 0.9500 .
C25 C26 1.365(11) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C31 C36 1.388(11) .
C31 C32 1.397(10) .
C32 C33 1.330(12) .
C32 H32A 0.9500 .
C33 C34 1.369(14) .
C33 H33A 0.9500 .
C34 C35 1.356(13) .
C34 H34A 0.9500 .
C35 C36 1.417(12) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C41 C42 1.390(10) .
C41 C46 1.397(10) .
C42 C43 1.420(10) .
C42 H42A 0.9500 .
C43 C44 1.358(11) .
C43 H43A 0.9500 .
C44 C45 1.358(11) .
C44 H44A 0.9500 .
C45 C46 1.417(10) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C51 C56 1.367(10) .
C51 C52 1.387(10) .
C52 C53 1.384(11) .
C52 H52A 0.9500 .
C53 C54 1.366(11) .
C53 H53A 0.9500 .
C54 C55 1.371(11) .
C54 H54A 0.9500 .
C55 C56 1.388(11) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C61 C62 1.342(10) .
C61 C66 1.380(9) .
C62 C63 1.407(10) .
C62 H62A 0.9500 .
C63 C64 1.364(11) .
C63 H63A 0.9500 .
C64 C65 1.358(11) .
C64 H64A 0.9500 .
C65 C66 1.371(10) .
C65 H65A 0.9500 .
C66 H66A 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
P2 Ga1 P1 C1 7.5(3) .
Ga1 Ga1 P1 C1 126.6(3) 2_766
I1 Ga1 P1 C1 -104.4(3) .
P2 Ga1 P1 C11 -115.1(3) .
Ga1 Ga1 P1 C11 3.9(3) 2_766
I1 Ga1 P1 C11 133.0(3) .
P2 Ga1 P1 C21 125.3(2) .
Ga1 Ga1 P1 C21 -115.6(2) 2_766
I1 Ga1 P1 C21 13.4(2) .
C11 P1 C1 B1 69.5(6) .
C21 P1 C1 B1 -177.9(5) .
Ga1 P1 C1 B1 -61.8(6) .
P1 C1 B1 C51 -75.8(7) .
P1 C1 B1 C2 48.5(8) .
P1 C1 B1 C61 168.9(5) .
P1 Ga1 P2 C2 48.1(3) .
Ga1 Ga1 P2 C2 -80.3(3) 2_766
I1 Ga1 P2 C2 154.3(2) .
P1 Ga1 P2 C41 165.8(3) .
Ga1 Ga1 P2 C41 37.3(3) 2_766
I1 Ga1 P2 C41 -88.0(3) .
P1 Ga1 P2 C31 -73.7(3) .
Ga1 Ga1 P2 C31 157.8(3) 2_766
I1 Ga1 P2 C31 32.5(3) .
C51 B1 C2 P2 160.4(5) .
C1 B1 C2 P2 33.6(8) .
C61 B1 C2 P2 -85.0(6) .
C41 P2 C2 B1 158.4(5) .
C31 P2 C2 B1 47.5(6) .
Ga1 P2 C2 B1 -81.7(5) .
C1 P1 C11 C16 -89.5(6) .
C21 P1 C11 C16 155.1(6) .
Ga1 P1 C11 C16 34.8(7) .
C1 P1 C11 C12 82.9(6) .
C21 P1 C11 C12 -32.6(6) .
Ga1 P1 C11 C12 -152.8(5) .
C16 C11 C12 C13 -0.5(10) .
P1 C11 C12 C13 -173.0(5) .
C11 C12 C13 C14 0.2(11) .
C12 C13 C14 C15 -0.4(12) .
C13 C14 C15 C16 0.8(12) .
C12 C11 C16 C15 0.9(11) .
P1 C11 C16 C15 173.3(6) .
C14 C15 C16 C11 -1.0(12) .
C1 P1 C21 C26 4.9(7) .
C11 P1 C21 C26 117.8(7) .
Ga1 P1 C21 C26 -112.9(6) .
C1 P1 C21 C22 -178.7(5) .
C11 P1 C21 C22 -65.8(6) .
Ga1 P1 C21 C22 63.5(6) .
C26 C21 C22 C23 -1.3(11) .
P1 C21 C22 C23 -177.7(6) .
C21 C22 C23 C24 2.4(12) .
C22 C23 C24 C25 -2.0(13) .
C23 C24 C25 C26 0.5(14) .
C22 C21 C26 C25 -0.2(12) .
P1 C21 C26 C25 176.0(7) .
C24 C25 C26 C21 0.6(14) .
C2 P2 C31 C36 -118.8(7) .
C41 P2 C31 C36 124.7(7) .
Ga1 P2 C31 C36 -1.5(8) .
C2 P2 C31 C32 60.7(7) .
C41 P2 C31 C32 -55.8(7) .
Ga1 P2 C31 C32 178.1(5) .
C36 C31 C32 C33 -0.5(13) .
P2 C31 C32 C33 179.9(7) .
C31 C32 C33 C34 0.0(15) .
C32 C33 C34 C35 -1.1(15) .
C33 C34 C35 C36 2.8(14) .
C32 C31 C36 C35 2.1(12) .
P2 C31 C36 C35 -178.4(6) .
C34 C35 C36 C31 -3.2(13) .
C2 P2 C41 C42 -17.6(7) .
C31 P2 C41 C42 99.0(6) .
Ga1 P2 C41 C42 -129.8(6) .
C2 P2 C41 C46 168.2(6) .
C31 P2 C41 C46 -75.2(6) .
Ga1 P2 C41 C46 56.0(6) .
C46 C41 C42 C43 -1.7(11) .
P2 C41 C42 C43 -175.8(6) .
C41 C42 C43 C44 3.0(12) .
C42 C43 C44 C45 -3.0(13) .
C43 C44 C45 C46 1.6(14) .
C42 C41 C46 C45 0.4(11) .
P2 C41 C46 C45 174.6(6) .
C44 C45 C46 C41 -0.3(12) .
C2 B1 C51 C56 18.5(9) .
C1 B1 C51 C56 144.5(7) .
C61 B1 C51 C56 -99.1(7) .
C2 B1 C51 C52 -166.2(6) .
C1 B1 C51 C52 -40.2(9) .
C61 B1 C51 C52 76.2(8) .
C56 C51 C52 C53 -1.8(11) .
B1 C51 C52 C53 -177.5(7) .
C51 C52 C53 C54 1.2(12) .
C52 C53 C54 C55 0.2(12) .
C53 C54 C55 C56 -1.0(12) .
C52 C51 C56 C55 1.0(11) .
B1 C51 C56 C55 176.6(7) .
C54 C55 C56 C51 0.4(12) .
C51 B1 C61 C62 -103.2(8) .
C2 B1 C61 C62 139.7(7) .
C1 B1 C61 C62 17.8(10) .
C51 B1 C61 C66 75.5(8) .
C2 B1 C61 C66 -41.6(9) .
C1 B1 C61 C66 -163.5(6) .
C66 C61 C62 C63 -1.6(11) .
B1 C61 C62 C63 177.2(7) .
C61 C62 C63 C64 1.1(12) .
C62 C63 C64 C65 0.5(12) .
C63 C64 C65 C66 -1.4(12) .
C64 C65 C66 C61 0.8(13) .
C62 C61 C66 C65 0.6(11) .
B1 C61 C66 C65 -178.2(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.041 0.001 0.000 514 129 ' '
