#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:14:47 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133840.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_7133840
loop_
_publ_author_name
'Meyer, Fabio'
'Puylaert, Pim'
'Duvinage, Daniel'
'Hupf, Emanuel'
'Beckmann, Jens'
_publ_section_title
;
 Cationic dinuclear complexes
 [M₂(PCP)₂μ-Cl][GaCl₄] of
 the group 10 elements. metallophilic interactions and catalytic
 dehydrogenation of Me₂NHBH₃.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12912
_journal_page_last               12915
_journal_paper_doi               10.1039/d4cc04296d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C60 H46 Cl Ga P4'
_chemical_formula_sum            'C60 H46 Cl Ga P4'
_chemical_formula_weight         996.02
_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
_audit_creation_date             2022-12-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-09-15 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.104(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.641(2)
_cell_length_b                   10.5252(9)
_cell_length_c                   19.2556(15)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.92
_cell_measurement_theta_min      2.24
_cell_volume                     4910.4(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.1-01 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            151264
_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         28.282
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8374.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         12167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0314P)²+5.9321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10186
_reflns_number_total             12167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04296d2.cif
_cod_data_source_block           meyerf210323_0ma
_cod_depositor_comments
'Adding full bibliography for 7133840--7133844.cif.'
_cod_database_code               7133840
_shelx_shelxl_version_number     2016/4
_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   0.926
_shelx_estimated_absorpt_t_min   0.799
_olex2_submission_special_instructions 'No special instructions were received'
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 0.74338(2) 0.45714(3) 0.48040(2) 0.01137(7) Uani 0.89 1 d . . P A 1
Cl1 Cl 0.73904(3) 0.24366(6) 0.47724(4) 0.01904(14) Uani 0.89 1 d . . P A 1
P2 P 0.89075(2) 0.41304(5) 0.57653(3) 0.01452(10) Uani 1 1 d . . . . .
P4 P 0.79211(2) 0.57966(5) 0.63274(3) 0.01648(11) Uani 1 1 d . . . . .
P3 P 0.60433(2) 0.42973(5) 0.41480(3) 0.01428(11) Uani 1 1 d . . . . .
P1 P 0.71365(2) 0.55546(5) 0.35129(3) 0.01498(11) Uani 1 1 d . . . . .
C12 C 0.82172(8) 0.55572(19) 0.33401(10) 0.0167(4) Uani 1 1 d . . . . .
H12 H 0.807604 0.589177 0.285620 0.020 Uiso 1 1 calc R U . . .
C64 C 0.68634(8) 0.57645(19) 0.65331(10) 0.0192(4) Uani 1 1 d . . . . .
H64 H 0.702663 0.613266 0.700516 0.023 Uiso 1 1 calc R U . . .
C14 C 0.89716(7) 0.47238(19) 0.43498(10) 0.0156(4) Uani 1 1 d . . . . .
H14 H 0.934523 0.445295 0.453569 0.019 Uiso 1 1 calc R U . . .
C13 C 0.87634(8) 0.5179(2) 0.36315(10) 0.0179(4) Uani 1 1 d . . . . .
H13 H 0.899800 0.523044 0.333941 0.021 Uiso 1 1 calc R U . . .
C63 C 0.63123(8) 0.5389(2) 0.63027(10) 0.0187(4) Uani 1 1 d . . . . .
H63 H 0.610330 0.546495 0.662690 0.022 Uiso 1 1 calc R U . . .
C15 C 0.86438(7) 0.46566(18) 0.48025(10) 0.0131(3) Uani 1 1 d . . . . .
C62 C 0.60669(8) 0.49027(19) 0.55985(10) 0.0160(4) Uani 1 1 d . . . . .
H62 H 0.569219 0.463834 0.544853 0.019 Uiso 1 1 calc R U . . .
C61 C 0.63647(7) 0.47985(18) 0.51094(10) 0.0131(4) Uani 1 1 d . . . . .
C11 C 0.78798(7) 0.54330(18) 0.37774(10) 0.0151(4) Uani 1 1 d . . . . .
C10 C 0.80821(7) 0.49765(18) 0.45055(10) 0.0129(3) Uani 1 1 d . . . . .
C30 C 0.69354(8) 0.72141(19) 0.33912(10) 0.0166(4) Uani 1 1 d . . . . .
C80 C 0.55235(7) 0.55393(19) 0.37733(10) 0.0165(4) Uani 1 1 d . . . . .
C100 C 0.80580(8) 0.7486(2) 0.64797(10) 0.0171(4) Uani 1 1 d . . . . .
C41 C 0.99612(8) 0.30277(19) 0.59190(11) 0.0174(4) Uani 1 1 d . . . . .
H41 H 1.011612 0.385416 0.602323 0.021 Uiso 1 1 calc R U . . .
C65 C 0.71744(8) 0.55957(18) 0.60646(10) 0.0155(4) Uani 1 1 d . . . . .
C20 C 0.68659(7) 0.4753(2) 0.26363(10) 0.0176(4) Uani 1 1 d . . . . .
C40 C 0.93919(7) 0.28643(18) 0.57337(10) 0.0135(4) Uani 1 1 d . . . . .
C90 C 0.81571(7) 0.5032(2) 0.72281(11) 0.0172(4) Uani 1 1 d . . . . .
C51 C 0.95761(9) 0.6355(2) 0.58148(11) 0.0220(4) Uani 1 1 d . . . . .
H51 H 0.941487 0.641549 0.529607 0.026 Uiso 1 1 calc R U . . .
C70 C 0.55968(7) 0.29690(19) 0.42174(10) 0.0141(4) Uani 1 1 d . . . . .
C104 C 0.87461(10) 0.9156(2) 0.68208(13) 0.0306(5) Uani 1 1 d . . . . .
H104 H 0.911987 0.940770 0.704088 0.037 Uiso 1 1 calc R U . . .
C71 C 0.50268(8) 0.30789(19) 0.40610(11) 0.0177(4) Uani 1 1 d . . . . .
H71 H 0.485738 0.389159 0.396250 0.021 Uiso 1 1 calc R U . . .
C34 C 0.62080(9) 0.8787(2) 0.30677(12) 0.0280(5) Uani 1 1 d . . . . .
H34 H 0.582825 0.899321 0.285354 0.034 Uiso 1 1 calc R U . . .
C103 C 0.83481(11) 1.0064(2) 0.65254(14) 0.0341(6) Uani 1 1 d . . . . .
H103 H 0.844664 1.093587 0.654117 0.041 Uiso 1 1 calc R U . . .
C81 C 0.53637(9) 0.6469(2) 0.41773(11) 0.0221(4) Uani 1 1 d . . . . .
H81 H 0.554829 0.652708 0.469180 0.026 Uiso 1 1 calc R U . . .
C72 C 0.47053(8) 0.2010(2) 0.40481(12) 0.0208(4) Uani 1 1 d . . . . .
H72 H 0.431818 0.209643 0.394199 0.025 Uiso 1 1 calc R U . . .
C101 C 0.76581(9) 0.8407(2) 0.61812(12) 0.0246(4) Uani 1 1 d . . . . .
H101 H 0.728375 0.816112 0.595935 0.029 Uiso 1 1 calc R U . . .
C31 C 0.73160(9) 0.8177(2) 0.36992(12) 0.0253(5) Uani 1 1 d . . . . .
H31 H 0.769559 0.797372 0.391900 0.030 Uiso 1 1 calc R U . . .
C85 C 0.52576(9) 0.5522(2) 0.30117(11) 0.0240(4) Uani 1 1 d . . . . .
H85 H 0.536285 0.490844 0.272106 0.029 Uiso 1 1 calc R U . . .
C94 C 0.82982(10) 0.3007(2) 0.78567(14) 0.0326(5) Uani 1 1 d . . . . .
H94 H 0.828699 0.210544 0.783804 0.039 Uiso 1 1 calc R U . . .
C52 C 0.99854(10) 0.7208(2) 0.61844(14) 0.0305(5) Uani 1 1 d . . . . .
H52 H 1.010960 0.783019 0.591702 0.037 Uiso 1 1 calc R U . . .
C82 C 0.49390(10) 0.7313(2) 0.38414(13) 0.0294(5) Uani 1 1 d . . . . .
H82 H 0.482677 0.792001 0.412929 0.035 Uiso 1 1 calc R U . . .
C21 C 0.66517(8) 0.5363(2) 0.19614(11) 0.0228(4) Uani 1 1 d . . . . .
H21 H 0.661991 0.626208 0.193972 0.027 Uiso 1 1 calc R U . . .
C75 C 0.58354(8) 0.1762(2) 0.43639(10) 0.0185(4) Uani 1 1 d . . . . .
H75 H 0.622255 0.167019 0.447241 0.022 Uiso 1 1 calc R U . . .
C45 C 0.91747(8) 0.1641(2) 0.55779(10) 0.0178(4) Uani 1 1 d . . . . .
H45 H 0.878755 0.151746 0.544907 0.021 Uiso 1 1 calc R U . . .
C55 C 0.96218(9) 0.5392(2) 0.69607(11) 0.0259(5) Uani 1 1 d . . . . .
H55 H 0.949580 0.478077 0.723215 0.031 Uiso 1 1 calc R U . . .
C92 C 0.84751(9) 0.4932(2) 0.85534(12) 0.0287(5) Uani 1 1 d . . . . .
H92 H 0.859028 0.535374 0.901499 0.034 Uiso 1 1 calc R U . . .
C33 C 0.65876(10) 0.9738(2) 0.33699(13) 0.0311(5) Uani 1 1 d . . . . .
H33 H 0.646894 1.059475 0.336075 0.037 Uiso 1 1 calc R U . . .
C60 C 0.69326(7) 0.50996(17) 0.53545(10) 0.0127(3) Uani 1 1 d . . . . .
C95 C 0.81515(9) 0.3704(2) 0.72107(12) 0.0250(5) Uani 1 1 d . . . . .
H95 H 0.804612 0.327437 0.675152 0.030 Uiso 1 1 calc R U . . .
C84 C 0.48429(9) 0.6386(2) 0.26735(12) 0.0304(5) Uani 1 1 d . . . . .
H84 H 0.467194 0.636732 0.215513 0.036 Uiso 1 1 calc R U . . .
C102 C 0.78027(11) 0.9695(2) 0.62049(14) 0.0337(5) Uani 1 1 d . . . . .
H102 H 0.752620 1.031628 0.600082 0.040 Uiso 1 1 calc R U . . .
C43 C 1.00836(9) 0.0778(2) 0.58029(12) 0.0235(4) Uani 1 1 d . . . . .
H43 H 1.031954 0.006991 0.583308 0.028 Uiso 1 1 calc R U . . .
C74 C 0.55147(9) 0.0697(2) 0.43531(12) 0.0235(4) Uani 1 1 d . . . . .
H74 H 0.568229 -0.011688 0.445743 0.028 Uiso 1 1 calc R U . . .
C42 C 1.03035(8) 0.1988(2) 0.59522(12) 0.0207(4) Uani 1 1 d . . . . .
H42 H 1.069056 0.210882 0.607804 0.025 Uiso 1 1 calc R U . . .
C35 C 0.63778(8) 0.7536(2) 0.30755(11) 0.0226(4) Uani 1 1 d . . . . .
H35 H 0.611383 0.689213 0.286499 0.027 Uiso 1 1 calc R U . . .
C73 C 0.49462(9) 0.0823(2) 0.41890(12) 0.0228(4) Uani 1 1 d . . . . .
H73 H 0.472468 0.009356 0.417398 0.027 Uiso 1 1 calc R U . . .
C25 C 0.69122(10) 0.3435(2) 0.26600(13) 0.0300(5) Uani 1 1 d . . . . .
H25 H 0.705113 0.301411 0.312028 0.036 Uiso 1 1 calc R U . . .
C105 C 0.86087(8) 0.7881(2) 0.68014(12) 0.0236(4) Uani 1 1 d . . . . .
H105 H 0.888865 0.726755 0.700694 0.028 Uiso 1 1 calc R U . . .
C24 C 0.67568(11) 0.2735(3) 0.20155(14) 0.0378(6) Uani 1 1 d . . . . .
H24 H 0.679943 0.183799 0.203390 0.045 Uiso 1 1 calc R U . . .
C44 C 0.95141(9) 0.0602(2) 0.56079(12) 0.0226(4) Uani 1 1 d . . . . .
H44 H 0.936004 -0.022360 0.549648 0.027 Uiso 1 1 calc R U . . .
C50 C 0.93973(8) 0.54093(19) 0.61916(10) 0.0170(4) Uani 1 1 d . . . . .
C93 C 0.84615(9) 0.3623(3) 0.85307(13) 0.0323(5) Uani 1 1 d . . . . .
H93 H 0.856336 0.314612 0.897373 0.039 Uiso 1 1 calc R U . . .
C91 C 0.83219(8) 0.5645(2) 0.79069(11) 0.0234(4) Uani 1 1 d . . . . .
H91 H 0.832986 0.654658 0.792952 0.028 Uiso 1 1 calc R U . . .
C54 C 1.00262(10) 0.6259(2) 0.73310(12) 0.0326(6) Uani 1 1 d . . . . .
H54 H 1.017421 0.623516 0.785215 0.039 Uiso 1 1 calc R U . . .
C83 C 0.46787(10) 0.7271(2) 0.30866(14) 0.0316(5) Uani 1 1 d . . . . .
H83 H 0.438900 0.784843 0.285626 0.038 Uiso 1 1 calc R U . . .
C23 C 0.65387(10) 0.3344(3) 0.13428(13) 0.0329(5) Uani 1 1 d . . . . .
H23 H 0.642734 0.286291 0.090092 0.039 Uiso 1 1 calc R U . . .
C53 C 1.02137(10) 0.7154(2) 0.69448(14) 0.0352(6) Uani 1 1 d . . . . .
H53 H 1.049753 0.772965 0.719798 0.042 Uiso 1 1 calc R U . . .
C32 C 0.71409(11) 0.9436(2) 0.36855(14) 0.0340(5) Uani 1 1 d . . . . .
H32 H 0.740201 1.008747 0.389305 0.041 Uiso 1 1 calc R U . . .
C22 C 0.64843(9) 0.4648(2) 0.13178(12) 0.0292(5) Uani 1 1 d . . . . .
H22 H 0.633110 0.506185 0.085735 0.035 Uiso 1 1 calc R U . . .
Ga2 Ga 0.75462(11) 0.4594(3) 0.51371(17) 0.0200(6) Uani 0.11 1 d . . P A 2
Cl2 Cl 0.7551(2) 0.2468(5) 0.5116(4) 0.0196(11) Uani 0.11 1 d . . 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CL2b GA2b P4 121.1(2) . . ?
C15 P2 C50 101.63(9) . . ?
C40 P2 C15 102.40(8) . . ?
CL1a GA1a P1 112.34(3) . . ?
CL2b GA2b C65 115.9(2) . . ?
C40 P2 C50 100.10(8) . . ?
C100 P4 C65 106.72(9) . . ?
C100 P4 C90 106.93(9) . . ?
C100 P4 Ga2 129.41(10) . . ?
C65 P4 C90 101.75(9) . . ?
C65 P4 Ga2 68.66(9) . . ?
C90 P4 Ga2 123.53(10) . . ?
C80 P3 C61 102.68(9) . . ?
C80 P3 C70 100.40(8) . . ?
C70 P3 C61 103.26(8) . . ?
C11 P1 Ga1 75.37(6) . . ?
C11 P1 C30 109.45(9) . . ?
C11 P1 C20 106.05(9) . . ?
C30 P1 Ga1 119.66(6) . . ?
C20 P1 Ga1 128.09(7) . . ?
C20 P1 C30 108.80(9) . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C11 118.18(17) . . ?
C11 C12 H12 120.9 . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.48(17) . . ?
C65 C64 H64 120.3 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.54(17) . . ?
C15 C14 H14 119.2 . . ?
C12 C13 C14 120.56(17) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C64 C63 H63 119.9 . . ?
C62 C63 C64 120.18(18) . . ?
C62 C63 H63 119.9 . . ?
C14 C15 P2 123.13(14) . . ?
C14 C15 C10 118.67(16) . . ?
C10 C15 P2 118.18(13) . . ?
C63 C62 H62 119.6 . . ?
C63 C62 C61 120.85(17) . . ?
C61 C62 H62 119.6 . . ?
C62 C61 P3 122.48(14) . . ?
C62 C61 C60 119.23(17) . . ?
C60 C61 P3 118.29(14) . . ?
C12 C11 P1 128.82(14) . . ?
C12 C11 C10 122.16(17) . . ?
C10 C11 P1 108.34(13) . . ?
C15 C10 Ga1 132.68(14) . . ?
C15 C10 C11 118.72(16) . . ?
C15 C10 Ga2 118.98(15) . . ?
C11 C10 Ga1 106.98(12) . . ?
C11 C10 Ga2 122.06(15) . . ?
C10 GA1a Cl1 104.27(6) . . ?
C10 GA2b P4 107.25(12) . . ?
C31 C30 P1 120.92(15) . . ?
C31 C30 C35 118.74(19) . . ?
C10 GA1a P1 69.07(5) . . ?
C10 GA2b C65 141.65(15) . . ?
C10 GA1a C60 147.65(8) . . ?
C10 GA2b Cl2 99.70(19) . . ?
C35 C30 P1 119.73(16) . . ?
C81 C80 P3 126.07(15) . . ?
C81 C80 C85 117.54(19) . . ?
C85 C80 P3 116.37(16) . . ?
C101 C100 P4 122.51(15) . . ?
C101 C100 C105 118.3(2) . . ?
C105 C100 P4 118.22(16) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.41(19) . . ?
P4 C65 Ga2 68.81(9) . . ?
C64 C65 P4 125.08(14) . . ?
C64 C65 C60 120.84(17) . . ?
C64 C65 Ga2 160.21(16) . . ?
C60 C65 P4 113.69(14) . . ?
C60 C65 Ga2 45.71(11) . . ?
C21 C20 P1 124.74(17) . . ?
C21 C20 C25 119.6(2) . . ?
C25 C20 P1 115.56(16) . . ?
C41 C40 P2 124.37(15) . . ?
C41 C40 C45 118.62(17) . . ?
C45 C40 P2 116.74(14) . . ?
C95 C90 P4 114.84(15) . . ?
C91 C90 P4 126.28(17) . . ?
C91 C90 C95 118.9(2) . . ?
C52 C51 H51 119.4 . . ?
C52 C51 C50 121.2(2) . . ?
C50 C51 H51 119.4 . . ?
C71 C70 P3 123.61(15) . . ?
C71 C70 C75 118.45(18) . . ?
C75 C70 P3 117.62(14) . . ?
C103 C104 H104 119.6 . . ?
C103 C104 C105 120.9(2) . . ?
C105 C104 H104 119.6 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.61(19) . . ?
C72 C71 H71 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.5(2) . . ?
C104 C103 H103 120.2 . . ?
C104 C103 C102 119.5(2) . . ?
C102 C103 H103 120.2 . . ?
C80 C81 H81 119.4 . . ?
C82 C81 C80 121.2(2) . . ?
C82 C81 H81 119.4 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.27(19) . . ?
C73 C72 H72 119.9 . . ?
C100 C101 H101 119.7 . . ?
C100 C101 C102 120.6(2) . . ?
C102 C101 H101 119.7 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(2) . . ?
C65 GA2b P4 42.54(6) . . ?
C32 C31 H31 119.8 . . ?
C80 C85 H85 119.4 . . ?
C84 C85 C80 121.2(2) . . ?
C84 C85 H85 119.4 . . ?
C95 C94 H94 119.9 . . ?
C95 C94 C93 120.2(2) . . ?
C93 C94 H94 119.9 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.1(2) . . ?
C53 C52 H52 120.0 . . ?
C81 C82 H82 119.9 . . ?
C83 C82 C81 120.1(2) . . ?
C83 C82 H82 119.9 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(2) . . ?
C22 C21 H21 120.2 . . ?
C70 C75 H75 119.6 . . ?
C74 C75 C70 120.89(18) . . ?
C74 C75 H75 119.6 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.15(18) . . ?
C44 C45 H45 119.4 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C50 120.9(2) . . ?
C93 C92 H92 119.6 . . ?
C93 C92 C91 120.8(2) . . ?
C91 C92 H92 119.6 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C32 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C61 C60 Ga1 122.23(13) . . ?
C61 C60 Ga2 136.58(17) . . ?
C65 C60 Ga1 117.73(13) . . ?
C65 C60 C61 119.17(17) . . ?
C65 C60 Ga2 101.06(16) . . ?
C90 C95 H95 119.7 . . ?
C94 C95 C90 120.6(2) . . ?
C94 C95 H95 119.7 . . ?
C85 C84 H84 119.9 . . ?
C83 C84 C85 120.2(2) . . ?
C83 C84 H84 119.9 . . ?
C103 C102 C101 120.2(2) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.81(19) . . ?
C44 C43 H43 120.1 . . ?
C75 C74 H74 120.1 . . ?
C75 C74 C73 119.87(19) . . ?
C73 C74 H74 120.1 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.41(18) . . ?
C43 C42 H42 119.8 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.5(2) . . ?
C34 C35 H35 119.7 . . ?
C72 C73 C74 119.90(19) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C100 C105 H105 119.7 . . ?
C104 C105 C100 120.5(2) . . ?
C104 C105 H105 119.7 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C45 C44 C43 119.59(19) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C51 C50 P2 125.60(15) . . ?
C51 C50 C55 117.9(2) . . ?
C55 C50 P2 116.50(17) . . ?
C94 C93 H93 120.2 . . ?
C92 C93 C94 119.6(2) . . ?
C92 C93 H93 120.2 . . ?
C90 C91 C92 119.9(2) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.3(2) . . ?
C53 C54 H54 119.9 . . ?
C82 C83 H83 120.2 . . ?
C60 GA1a Cl1 104.96(6) . . ?
C60 GA2b P4 75.34(11) . . ?
C60 GA1a P1 111.32(5) . . ?
C60 GA2b C10 146.05(19) . . ?
C60 GA2b C65 33.23(8) . . ?
C60 GA2b Cl2 107.7(2) . . ?
C84 C83 C82 119.6(2) . . ?
C84 C83 H83 120.2 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.7(2) . . ?
C54 C53 H53 120.2 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
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
GA1a Cl1 2.2495(8) . ?
GA1a P1 2.5674(6) . ?
GA1a C10 1.9751(18) . ?
GA1a C60 1.9939(18) . ?
GA2b Cl2 2.238(6) . ?
P2 C15 1.8385(18) . ?
P2 C40 1.8361(19) . ?
P2 C50 1.841(2) . ?
P4 C100 1.818(2) . ?
P4 C65 1.8254(19) . ?
P4 C90 1.826(2) . ?
P4 Ga2 2.517(3) . ?
P3 C61 1.8400(18) . ?
P3 C80 1.838(2) . ?
P3 C70 1.8393(19) . ?
P1 C11 1.8092(19) . ?
P1 C30 1.814(2) . ?
P1 C20 1.810(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C12 C11 1.397(3) . ?
C64 H64 0.9500 . ?
C64 C63 1.393(3) . ?
C64 C65 1.397(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(3) . ?
C14 C15 1.397(3) . ?
C13 H13 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.392(3) . ?
C15 C10 1.406(2) . ?
C62 H62 0.9500 . ?
C62 C61 1.397(3) . ?
C61 C60 1.412(2) . ?
C11 C10 1.411(3) . ?
C10 Ga2 2.150(3) . ?
C30 C31 1.397(3) . ?
C30 C35 1.400(3) . ?
C80 C81 1.392(3) . ?
C80 C85 1.400(3) . ?
C100 C101 1.391(3) . ?
C100 C105 1.406(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.395(2) . ?
C41 C42 1.391(3) . ?
C65 C60 1.404(3) . ?
C65 Ga2 2.515(3) . ?
C20 C21 1.391(3) . ?
C20 C25 1.391(3) . ?
C40 C45 1.396(3) . ?
C90 C95 1.399(3) . ?
C90 C91 1.393(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(3) . ?
C51 C50 1.394(3) . ?
C70 C71 1.397(3) . ?
C70 C75 1.398(3) . ?
C104 H104 0.9500 . ?
C104 C103 1.378(4) . ?
C104 C105 1.385(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.385(4) . ?
C34 C35 1.385(3) . ?
C103 H103 0.9500 . ?
C103 C102 1.387(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.390(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.380(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.402(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(3) . ?
C85 H85 0.9500 . ?
C85 C84 1.389(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.385(3) . ?
C94 C93 1.387(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.387(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C75 H75 0.9500 . ?
C75 C74 1.386(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.386(3) . ?
C55 H55 0.9500 . ?
C55 C50 1.402(3) . ?
C55 C54 1.390(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.378(4) . ?
C92 C91 1.396(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(3) . ?
C60 Ga2 1.834(3) . ?
C95 H95 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.377(4) . ?
C102 H102 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.384(3) . ?
C43 C44 1.396(3) . ?
C74 H74 0.9500 . ?
C74 C73 1.393(3) . ?
C42 H42 0.9500 . ?
C35 H35 0.9500 . ?
C73 H73 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.385(3) . ?
C105 H105 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.388(4) . ?
C44 H44 0.9500 . ?
C93 H93 0.9500 . ?
C91 H91 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.380(4) . ?
C83 H83 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.379(4) . ?
C53 H53 0.9500 . ?
C32 H32 0.9500 . ?
C22 H22 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
GA1a P1 C11 C12 166.7(2) . . . . ?
C100 P4 C65 GA2b 126.46(10) . . . . ?
C90 P4 C65 GA2b -121.63(11) . . . . ?
GA1a P1 C11 C10 -3.87(12) . . . . ?
P2 C15 C10 C11 177.34(14) . . . . ?
P2 C40 C45 C44 -174.01(15) . . . . ?
P4 C100 C101 C102 -169.00(18) . . . . ?
P4 C100 C105 C104 169.45(16) . . . . ?
P4 C65 C60 C61 174.68(14) . . . . ?
P4 C90 C95 C94 -177.24(18) . . . . ?
P4 C90 C91 C92 177.82(16) . . . . ?
P3 C61 C60 C65 174.17(14) . . . . ?
P3 C80 C81 C82 -175.70(17) . . . . ?
P3 C80 C85 C84 177.51(16) . . . . ?
P3 C70 C71 C72 173.07(15) . . . . ?
P3 C70 C75 C74 -173.66(15) . . . . ?
P1 C11 C10 C15 172.38(15) . . . . ?
P1 C30 C31 C32 -171.50(18) . . . . ?
P1 C30 C35 C34 171.29(16) . . . . ?
P1 C20 C21 C22 176.30(16) . . . . ?
P1 C20 C25 C24 -175.1(2) . . . . ?
C12 C11 C10 C15 1.1(3) . . . . ?
C64 C63 C62 C61 -0.9(3) . . . . ?
C64 C65 C60 C61 1.5(3) . . . . ?
C14 C15 C10 C11 -4.2(3) . . . . ?
C13 C12 C11 P1 -167.42(16) . . . . ?
C13 C12 C11 C10 2.0(3) . . . . ?
GA1a P1 C30 C31 64.77(18) . . . . ?
GA1a P1 C30 C35 -106.17(15) . . . . ?
C13 C14 C15 P2 -177.22(15) . . . . ?
C13 C14 C15 C10 4.4(3) . . . . ?
GA2b P4 C100 C101 54.6(2) . . . . ?
GA2b P4 C100 C105 -114.14(17) . . . . ?
GA2b P4 C65 C64 163.9(2) . . . . ?
GA2b P4 C65 C60 -8.91(14) . . . . ?
GA1a P1 C20 C21 171.90(14) . . . . ?
C63 C64 C65 P4 -169.81(16) . . . . ?
C63 C64 C65 C60 2.6(3) . . . . ?
C63 C62 C61 P3 -174.41(15) . . . . ?
C63 C62 C61 C60 4.9(3) . . . . ?
C15 P2 C40 C41 97.72(17) . . . . ?
C15 P2 C40 C45 -88.38(15) . . . . ?
C15 P2 C50 C51 -10.92(19) . . . . ?
C15 P2 C50 C55 171.53(15) . . . . ?
C15 C14 C13 C12 -1.3(3) . . . . ?
C62 C61 C60 C65 -5.2(3) . . . . ?
C61 P3 C80 C81 -10.27(19) . . . . ?
C61 P3 C80 C85 171.23(15) . . . . ?
C61 P3 C70 C71 101.28(17) . . . . ?
C61 P3 C70 C75 -85.27(16) . . . . ?
C61 C60 GA2b CL2b -47.7(3) . . . . ?
C11 P1 C30 C31 -19.08(19) . . . . ?
C11 P1 C30 C35 169.99(15) . . . . ?
C11 P1 C20 C21 -104.33(18) . . . . ?
C11 P1 C20 C25 71.87(18) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C30 P1 C11 C12 -76.5(2) . . . . ?
C30 P1 C11 C10 112.88(14) . . . . ?
C30 P1 C20 C21 13.3(2) . . . . ?
C30 P1 C20 C25 -170.49(16) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
C80 P3 C61 C62 61.30(18) . . . . ?
C80 P3 C61 C60 -118.03(15) . . . . ?
C80 P3 C70 C71 -4.53(18) . . . . ?
C80 P3 C70 C75 168.92(15) . . . . ?
C80 C81 C82 C83 -2.4(3) . . . . ?
C80 C85 C84 C83 -1.0(3) . . . . ?
C100 P4 C65 C64 -69.60(19) . . . . ?
C100 P4 C65 C60 117.56(15) . . . . ?
C100 P4 C90 C95 -171.89(15) . . . . ?
C100 P4 C90 C91 9.9(2) . . . . ?
C100 C101 C102 C103 0.2(4) . . . . ?
C41 C40 C45 C44 0.2(3) . . . . ?
C65 P4 C100 C101 -21.22(19) . . . . ?
C65 P4 C100 C105 170.04(15) . . . . ?
C65 P4 C90 C95 76.36(16) . . . . ?
C65 P4 C90 C91 -101.82(18) . . . . ?
C65 C64 C63 C62 -2.9(3) . . . . ?
C65 C60 GA2b CL2b 110.5(2) . . . . ?
C20 P1 C11 C12 40.7(2) . . . . ?
C20 P1 C11 C10 -129.91(14) . . . . ?
C63 C64 C65 GA2b -39.5(6) . . . . ?
P2 C15 C10 GA1a -19.3(3) . . . . ?
P2 C15 C10 GA2b -8.2(2) . . . . ?
C14 C15 C10 GA1a 159.21(16) . . . . ?
C14 C15 C10 GA2b 170.29(17) . . . . ?
P3 C61 C60 GA2b -30.4(3) . . . . ?
P3 C61 C60 GA1a -16.8(2) . . . . ?
C62 C61 C60 GA2b 150.2(2) . . . . ?
C62 C61 C60 GA1a 163.87(15) . . . . ?
P1 C11 C10 GA2b -1.9(2) . . . . ?
P1 C11 C10 GA1a 5.09(16) . . . . ?
GA1a P1 C20 C25 -11.9(2) . . . . ?
GA2b P4 C90 C95 4.3(2) . . . . ?
GA2b P4 C90 C91 -173.87(16) . . . . ?
C12 C11 C10 GA1a -166.24(15) . . . . ?
C12 C11 C10 GA2b -173.21(17) . . . . ?
P4 C65 C60 GA1a 5.14(19) . . . . ?
GA2b C65 C60 C61 163.1(2) . . . . ?
P4 C65 C60 GA2b 11.63(19) . . . . ?
C64 C65 C60 GA1a -168.04(15) . . . . ?
C64 C65 C60 GA2b -161.55(19) . . . . ?
C61 C60 GA2b P4 -166.2(2) . . . . ?
C61 C60 GA2b C10 94.6(4) . . . . ?
C61 C60 GA2b C65 -158.3(3) . . . . ?
C65 C60 GA2b P4 -7.95(13) . . . . ?
C20 P1 C30 C31 -134.54(17) . . . . ?
C20 P1 C30 C35 54.52(18) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C65 C60 GA2b C10 -107.2(3) . . . . ?
C20 C25 C24 C23 -1.9(4) . . . . ?
C40 P2 C15 C14 -37.01(18) . . . . ?
C40 P2 C15 C10 141.42(15) . . . . ?
C40 P2 C50 C51 94.11(18) . . . . ?
C40 P2 C50 C55 -83.43(16) . . . . ?
C40 C41 C42 C43 -0.1(3) . . . . ?
C40 C45 C44 C43 0.5(3) . . . . ?
C90 P4 C100 C101 -129.50(17) . . . . ?
C90 P4 C100 C105 61.76(17) . . . . ?
C90 P4 C65 C64 42.30(19) . . . . ?
C90 P4 C65 C60 -130.54(15) . . . . ?
C51 C52 C53 C54 -0.9(3) . . . . ?
C70 P3 C61 C62 -42.77(18) . . . . ?
C70 P3 C61 C60 137.90(15) . . . . ?
C70 P3 C80 C81 96.01(18) . . . . ?
C70 P3 C80 C85 -82.49(16) . . . . ?
C70 C71 C72 C73 -0.1(3) . . . . ?
C70 C75 C74 C73 0.5(3) . . . . ?
C104 C103 C102 C101 -0.1(4) . . . . ?
C71 C70 C75 C74 0.1(3) . . . . ?
C71 C72 C73 C74 0.7(3) . . . . ?
C34 C33 C32 C31 0.0(4) . . . . ?
C103 C104 C105 C100 -0.1(3) . . . . ?
C81 C80 C85 C84 -1.1(3) . . . . ?
C81 C82 C83 C84 0.1(3) . . . . ?
C101 C100 C105 C104 0.2(3) . . . . ?
C31 C30 C35 C34 0.2(3) . . . . ?
C85 C80 C81 C82 2.8(3) . . . . ?
C85 C84 C83 C82 1.5(3) . . . . ?
C52 C51 C50 P2 -173.97(16) . . . . ?
C52 C51 C50 C55 3.6(3) . . . . ?
C21 C20 C25 C24 1.3(3) . . . . ?
C75 C70 C71 C72 -0.3(3) . . . . ?
C75 C74 C73 C72 -0.9(3) . . . . ?
C55 C54 C53 C52 1.8(3) . . . . ?
C33 C34 C35 C30 0.2(3) . . . . ?
C95 C90 C91 C92 -0.3(3) . . . . ?
C95 C94 C93 C92 0.2(4) . . . . ?
C42 C41 C40 P2 173.33(15) . . . . ?
C42 C41 C40 C45 -0.5(3) . . . . ?
C42 C43 C44 C45 -1.1(3) . . . . ?
C35 C30 C31 C32 -0.5(3) . . . . ?
C35 C34 C33 C32 -0.3(3) . . . . ?
C25 C20 C21 C22 0.3(3) . . . . ?
C25 C24 C23 C22 0.9(4) . . . . ?
C105 C100 C101 C102 -0.3(3) . . . . ?
C105 C104 C103 C102 0.0(3) . . . . ?
C24 C23 C22 C21 0.7(4) . . . . ?
C44 C43 C42 C41 0.9(3) . . . . ?
C50 P2 C15 C14 66.21(18) . . . . ?
C50 P2 C15 C10 -115.36(16) . . . . ?
C50 P2 C40 C41 -6.69(18) . . . . ?
C50 P2 C40 C45 167.21(15) . . . . ?
C50 C51 C52 C53 -1.8(3) . . . . ?
C50 C55 C54 C53 0.0(3) . . . . ?
C93 C94 C95 C90 -1.1(4) . . . . ?
C93 C92 C91 C90 -0.5(3) . . . . ?
C91 C90 C95 C94 1.1(3) . . . . ?
C91 C92 C93 C94 0.6(4) . . . . ?
C54 C55 C50 P2 175.11(16) . . . . ?
C54 C55 C50 C51 -2.6(3) . . . . ?
