#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:14:47 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133841.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_7133841
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         'Cl4 Ga, C60 H46 Cl Ni2 P4'
_chemical_formula_sum            'C60 H46 Cl5 Ga Ni2 P4'
_chemical_formula_weight         1255.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-20
_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                100.633(5)
_cell_angle_beta                 98.985(6)
_cell_angle_gamma                111.337(5)
_cell_formula_units_Z            2
_cell_length_a                   14.839(3)
_cell_length_b                   15.097(2)
_cell_length_c                   15.823(3)
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.26
_cell_volume                     3147.0(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5730
_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 dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0293P)²+2.3274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10240
_reflns_number_total             12839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04296d2.cif
_cod_data_source_block           meyerf210608_0m
_cod_depositor_comments
'Adding full bibliography for 7133840--7133844.cif.'
_cod_original_cell_volume        3146.9(8)
_cod_database_code               7133841
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl4(0.75) Cl5(0.75) Cl6(0.25) Cl9(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C94(H94), C93(H93), C13(H13), C75(H75), C95(H95), C71(H71),
 C91(H91), C51(H51), C62(H62), C12(H12), C72(H72), C41(H41), C105(H105),
 C101(H101), C64(H64), C74(H74), C92(H92), C013(H013), C102(H102), C42(H42),
 C43(H43), C63(H63), C54(H54), C44(H44), C55(H55), C104(H104), C103(H103),
 C53(H53), C52(H52), C73(H73), C4(H4), C81(H81), C1(H1), C7(H7), C3(H3),
 C21(H21), C25(H25), C22(H22), C24(H24), C23(H23), C32(H32), C34(H34), C33(H33),
  C35(H35), C31(H31)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.04356(2) -0.34837(2) 0.71530(2) 0.01640(8) Uani 1 1 d . . . . .
Ni1 Ni 0.46018(2) 0.13891(2) 0.68935(2) 0.01031(8) Uani 1 1 d . . . . .
Ni2 Ni 0.40029(2) 0.28124(2) 0.65540(2) 0.01062(8) Uani 1 1 d . . . . .
Cl1 Cl 0.43371(4) 0.17728(4) 0.55974(4) 0.01078(13) Uani 1 1 d . . . . .
P4 P 0.62177(4) 0.23199(5) 0.70818(4) 0.01043(14) Uani 1 1 d . . . . .
Cl4 Cl -0.0113(5) -0.2681(7) 0.8151(4) 0.0203(9) Uani 0.75 1 d . . P A -2
P1 P 0.45005(5) 0.04279(5) 0.77548(5) 0.01560(15) Uani 1 1 d . . . . .
Cl3 Cl 0.02671(6) -0.30070(5) 0.59543(5) 0.02749(17) Uani 1 1 d . . . . .
P2 P 0.23893(5) 0.18096(5) 0.60703(5) 0.01253(14) Uani 1 1 d . . . . .
Cl2 Cl -0.04528(5) -0.50544(5) 0.68352(5) 0.02686(17) Uani 1 1 d . . . . .
P3 P 0.40654(5) 0.42251(5) 0.71763(5) 0.01296(15) Uani 1 1 d . . . . .
Cl5 Cl 0.1968(5) -0.3184(6) 0.7750(3) 0.0280(9) Uani 0.75 1 d . . P A -2
C60 C 0.53656(18) 0.36752(19) 0.70917(16) 0.0119(5) Uani 1 1 d . . . . .
C14 C 0.14394(19) 0.01411(19) 0.66734(19) 0.0177(6) Uani 1 1 d . . . . .
H14 H 0.082817 0.016608 0.641904 0.021 Uiso 1 1 calc R U . . .
C94 C 0.6891(2) 0.0885(2) 0.50086(19) 0.0220(6) Uani 1 1 d . . . . .
H94 H 0.674330 0.021872 0.472771 0.026 Uiso 1 1 calc R U . . .
C90 C 0.66989(17) 0.20738(19) 0.61234(16) 0.0121(5) Uani 1 1 d . . . . .
C93 C 0.75251(19) 0.1639(2) 0.47271(18) 0.0183(6) Uani 1 1 d . . . . .
H93 H 0.781827 0.148947 0.425757 0.022 Uiso 1 1 calc R U . . .
C100 C 0.71804(17) 0.24054(18) 0.80002(17) 0.0119(5) Uani 1 1 d . . . . .
C65 C 0.62699(18) 0.35669(18) 0.72593(16) 0.0121(5) Uani 1 1 d . . . . .
C15 C 0.23296(18) 0.07871(18) 0.65413(17) 0.0125(5) Uani 1 1 d . . . . .
C13 C 0.1425(2) -0.0534(2) 0.7165(2) 0.0212(6) Uani 1 1 d . . . . .
H13 H 0.080577 -0.097468 0.722655 0.025 Uiso 1 1 calc R U . . .
C75 C 0.2496(2) 0.46287(19) 0.6377(2) 0.0208(6) Uani 1 1 d . . . . .
H75 H 0.218813 0.444624 0.683807 0.025 Uiso 1 1 calc R U . . .
C95 C 0.64722(19) 0.1102(2) 0.56981(18) 0.0186(6) Uani 1 1 d . . . . .
H95 H 0.602667 0.058310 0.588141 0.022 Uiso 1 1 calc R U . . .
C71 C 0.3930(2) 0.5005(2) 0.57430(19) 0.0225(6) Uani 1 1 d . . . . .
H71 H 0.459896 0.507868 0.577204 0.027 Uiso 1 1 calc R U . . .
C91 C 0.73255(18) 0.28267(19) 0.58271(17) 0.0147(6) Uani 1 1 d . . . . .
H91 H 0.747471 0.349430 0.610595 0.018 Uiso 1 1 calc R U . . .
C50 C 0.14661(18) 0.21867(18) 0.64699(18) 0.0149(6) Uani 1 1 d . . . . .
C51 C 0.15892(19) 0.2467(2) 0.73865(19) 0.0184(6) Uani 1 1 d . . . . .
H51 H 0.210154 0.239128 0.776881 0.022 Uiso 1 1 calc R U . . .
C62 C 0.6260(2) 0.5477(2) 0.76395(19) 0.0189(6) Uani 1 1 d . . . . .
H62 H 0.624929 0.611264 0.776812 0.023 Uiso 1 1 calc R U . . .
C12 C 0.23028(19) -0.05705(19) 0.75661(18) 0.0176(6) Uani 1 1 d . . . . .
H12 H 0.230511 -0.100868 0.792626 0.021 Uiso 1 1 calc R U . . .
C72 C 0.3404(2) 0.5189(2) 0.5034(2) 0.0291(7) Uani 1 1 d . . . . .
H72 H 0.371091 0.539162 0.457863 0.035 Uiso 1 1 calc R U . . .
C10 C 0.32253(18) 0.07249(18) 0.69045(16) 0.0115(5) Uani 1 1 d . . . . .
C41 C 0.14711(19) 0.0351(2) 0.44398(19) 0.0211(6) Uani 1 1 d . . . . .
H41 H 0.140512 -0.012430 0.477060 0.025 Uiso 1 1 calc R U . . .
C105 C 0.79168(19) 0.2065(2) 0.78725(18) 0.0182(6) Uani 1 1 d . . . . .
H105 H 0.795131 0.181077 0.728840 0.022 Uiso 1 1 calc R U . . .
C101 C 0.7148(2) 0.2778(2) 0.88696(18) 0.0205(6) Uani 1 1 d . . . . .
H101 H 0.664610 0.300642 0.896877 0.025 Uiso 1 1 calc R U . . .
C64 C 0.71483(19) 0.44115(19) 0.76060(17) 0.0151(6) Uani 1 1 d . . . . .
H64 H 0.776397 0.434511 0.773636 0.018 Uiso 1 1 calc R U . . .
C74 C 0.1982(2) 0.4813(2) 0.5671(2) 0.0257(7) Uani 1 1 d . . . . .
H74 H 0.131994 0.476089 0.564628 0.031 Uiso 1 1 calc R U . . .
C92 C 0.77313(19) 0.2607(2) 0.51290(17) 0.0169(6) Uani 1 1 d . . . . .
H92 H 0.815278 0.312281 0.492561 0.020 Uiso 1 1 calc R U . . .
C013 C 0.2002(2) 0.2042(2) 0.43818(19) 0.0244(7) Uani 1 1 d . . . . .
H013 H 0.231005 0.272609 0.467370 0.029 Uiso 1 1 calc R U . . .
C11 C 0.31857(18) 0.00623(19) 0.74204(17) 0.0136(5) Uani 1 1 d . . . . .
C102 C 0.7842(2) 0.2815(2) 0.95838(19) 0.0246(7) Uani 1 1 d . . . . .
H102 H 0.782057 0.307605 1.017077 0.030 Uiso 1 1 calc R U . . .
C42 C 0.1132(2) 0.0048(2) 0.3523(2) 0.0304(8) Uani 1 1 d . . . . .
H42 H 0.083841 -0.063407 0.322736 0.036 Uiso 1 1 calc R U . . .
C43 C 0.1221(2) 0.0738(3) 0.3041(2) 0.0313(8) Uani 1 1 d . . . . .
H43 H 0.098864 0.052572 0.241348 0.038 Uiso 1 1 calc R U . . .
C63 C 0.7152(2) 0.5356(2) 0.77683(19) 0.0206(6) Uani 1 1 d . . . . .
H63 H 0.776808 0.591807 0.796794 0.025 Uiso 1 1 calc R U . . .
C54 C 0.0085(2) 0.2670(2) 0.6288(2) 0.0232(7) Uani 1 1 d . . . . .
H54 H -0.043394 0.274035 0.591020 0.028 Uiso 1 1 calc R U . . .
C70 C 0.34725(19) 0.47125(19) 0.64088(17) 0.0152(6) Uani 1 1 d . . . . .
C61 C 0.53854(18) 0.46297(19) 0.73150(17) 0.0139(6) Uani 1 1 d . . . . .
C44 C 0.1645(2) 0.1732(3) 0.3463(2) 0.0318(8) Uani 1 1 d . . . . .
H44 H 0.169236 0.220161 0.312827 0.038 Uiso 1 1 calc R U . . .
C55 C 0.06945(19) 0.2274(2) 0.59216(19) 0.0182(6) Uani 1 1 d . . . . .
H55 H 0.058132 0.206355 0.529584 0.022 Uiso 1 1 calc R U . . .
C104 C 0.8600(2) 0.2097(2) 0.8596(2) 0.0253(7) Uani 1 1 d . . . . .
H104 H 0.909517 0.185603 0.850329 0.030 Uiso 1 1 calc R U . . .
C103 C 0.8569(2) 0.2472(2) 0.94445(19) 0.0239(7) Uani 1 1 d . . . . .
H103 H 0.904551 0.249723 0.993530 0.029 Uiso 1 1 calc R U . . .
C40 C 0.19067(18) 0.1348(2) 0.48738(18) 0.0168(6) Uani 1 1 d . . . . .
C53 C 0.0229(2) 0.2960(2) 0.7193(2) 0.0233(7) Uani 1 1 d . . . . .
H53 H -0.018738 0.323319 0.743778 0.028 Uiso 1 1 calc R U . . .
C52 C 0.0981(2) 0.2853(2) 0.7746(2) 0.0233(7) Uani 1 1 d . . . . .
H52 H 0.107658 0.304399 0.837091 0.028 Uiso 1 1 calc R U . . .
C80 C 0.38148(18) 0.4528(2) 0.82513(17) 0.0157(6) Uani 1 1 d . . . . .
C73 C 0.2432(2) 0.5074(2) 0.5001(2) 0.0302(8) Uani 1 1 d . . . . .
H73 H 0.206443 0.517541 0.450756 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3748(2) 0.4172(3) 0.9666(2) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.380804 0.377794 1.005732 0.039 Uiso 1 1 calc R U . . .
C81 C 0.3898(2) 0.3951(2) 0.88252(19) 0.0239(7) Uani 1 1 d . . . . .
H81 H 0.405771 0.340296 0.863924 0.029 Uiso 1 1 calc R U . . .
C1 C 0.3585(2) 0.5333(2) 0.8530(2) 0.0259(7) Uani 1 1 d . . . . .
H1 H 0.353221 0.573547 0.814518 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3512(2) 0.4966(3) 0.9937(2) 0.0352(8) Uani 1 1 d . . . . .
H7 H 0.340279 0.511322 1.051208 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3434(2) 0.5542(3) 0.9375(2) 0.0361(8) Uani 1 1 d . . . . .
H3 H 0.327525 0.608990 0.956705 0.043 Uiso 1 1 calc R U . . .
C20 C 0.48539(19) -0.0580(2) 0.7387(2) 0.0206(6) Uani 1 1 d . . . . .
C21 C 0.4137(2) -0.1535(2) 0.70697(18) 0.0195(6) Uani 1 1 d . . . . .
H21 H 0.346498 -0.166855 0.709024 0.023 Uiso 1 1 calc R U . . .
C25 C 0.5830(2) -0.0411(3) 0.7336(3) 0.0419(10) Uani 1 1 d . . . . .
H25 H 0.633584 0.023914 0.755105 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4389(2) -0.2298(2) 0.6722(2) 0.0292(7) Uani 1 1 d . . . . .
H22 H 0.389124 -0.295230 0.651861 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6072(3) -0.1177(3) 0.6976(3) 0.0485(11) Uani 1 1 d . . . . .
H24 H 0.673913 -0.104998 0.694047 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5350(3) -0.2121(3) 0.6669(3) 0.0413(9) Uani 1 1 d . . . . .
H23 H 0.551446 -0.264782 0.642104 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4761(4) 0.1871(3) 1.0265(3) 0.0717(15) Uani 1 1 d . . . . .
H32 H 0.443031 0.222361 1.055306 0.086 Uiso 1 1 calc R U . . .
C34 C 0.6051(3) 0.1270(3) 1.0352(3) 0.0671(16) Uani 1 1 d . . . . .
H34 H 0.660513 0.121890 1.069862 0.080 Uiso 1 1 calc R U . . .
C33 C 0.5568(4) 0.1785(3) 1.0733(3) 0.0688(16) Uani 1 1 d . . . . .
H33 H 0.580121 0.209865 1.134983 0.083 Uiso 1 1 calc R U . . .
C35 C 0.5718(3) 0.0814(3) 0.9438(2) 0.0489(11) Uani 1 1 d . . . . .
H35 H 0.603874 0.044268 0.915953 0.059 Uiso 1 1 calc R U . . .
C30 C 0.4917(2) 0.0911(2) 0.8947(2) 0.0300(8) Uani 1 1 d . . . . .
C31 C 0.4437(3) 0.1430(3) 0.9359(2) 0.0506(11) Uani 1 1 d . . . . .
H31 H 0.388186 0.148628 0.901989 0.061 Uiso 1 1 calc R U . . .
Cl6 Cl 0.2012(16) -0.3229(18) 0.7611(11) 0.045(4) Uani 0.25 1 d . . P A -1
Cl9 Cl 0.0060(16) -0.266(2) 0.8089(15) 0.025(3) Uani 0.25 1 d . . P A -1
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'
Ni Ni 0.3393 1.1124 '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
Cl3 Ga1 Cl4 108.8(2) . . ?
Cl3 Ga1 Cl2 108.27(3) . . ?
Cl3 Ga1 Cl5 113.23(18) . . ?
Cl3 Ga1 Cl6 108.4(5) . . ?
Cl2 Ga1 Cl4 109.8(2) . . ?
Cl2 Ga1 Cl6 108.0(7) . . ?
Cl5 Ga1 Cl4 107.5(2) . . ?
Cl5 Ga1 Cl2 109.1(2) . . ?
Cl9 Ga1 Cl3 108.4(7) . . ?
Cl9 Ga1 Cl2 114.4(7) . . ?
Cl9 Ga1 Cl6 109.3(8) . . ?
Cl1 Ni1 Ni2 52.122(18) . . ?
P4 Ni1 Ni2 94.05(2) . . ?
P4 Ni1 Cl1 87.22(3) . . ?
P1 Ni1 Ni2 141.68(3) . . ?
P1 Ni1 Cl1 155.98(3) . . ?
P1 Ni1 P4 107.31(3) . . ?
C10 Ni1 Ni2 82.86(8) . . ?
C10 Ni1 Cl1 97.46(8) . . ?
C10 Ni1 P4 170.94(8) . . ?
C10 Ni1 P1 71.04(8) . . ?
Cl1 Ni2 Ni1 53.06(2) . . ?
Cl1 Ni2 P2 88.82(3) . . ?
P2 Ni2 Ni1 94.88(2) . . ?
P3 Ni2 Ni1 141.65(2) . . ?
P3 Ni2 Cl1 154.81(3) . . ?
P3 Ni2 P2 106.31(3) . . ?
C60 Ni2 Ni1 84.06(8) . . ?
C60 Ni2 Cl1 95.24(8) . . ?
C60 Ni2 P2 173.96(8) . . ?
C60 Ni2 P3 71.52(8) . . ?
Ni2 Cl1 Ni1 74.82(2) . . ?
C90 P4 Ni1 114.06(8) . . ?
C90 P4 C100 103.34(12) . . ?
C90 P4 C65 107.95(12) . . ?
C100 P4 Ni1 122.79(8) . . ?
C100 P4 C65 104.16(11) . . ?
C65 P4 Ni1 103.47(8) . . ?
C11 P1 Ni1 85.70(9) . . ?
C11 P1 C20 111.68(12) . . ?
C11 P1 C30 109.49(14) . . ?
C20 P1 Ni1 114.80(10) . . ?
C30 P1 Ni1 121.29(10) . . ?
C30 P1 C20 110.93(15) . . ?
C15 P2 Ni2 102.03(8) . . ?
C15 P2 C50 103.46(12) . . ?
C15 P2 C40 109.16(12) . . ?
C50 P2 Ni2 119.65(9) . . ?
C50 P2 C40 105.17(12) . . ?
C40 P2 Ni2 116.27(9) . . ?
C70 P3 Ni2 112.00(9) . . ?
C70 P3 C80 110.09(13) . . ?
C61 P3 Ni2 84.88(9) . . ?
C61 P3 C70 114.91(13) . . ?
C61 P3 C80 108.67(12) . . ?
C80 P3 Ni2 124.04(9) . . ?
C65 C60 Ni2 135.6(2) . . ?
C65 C60 C61 118.5(2) . . ?
C61 C60 Ni2 105.90(17) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 121.9(2) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C95 C94 C93 120.1(3) . . ?
C95 C90 P4 118.6(2) . . ?
C95 C90 C91 119.2(2) . . ?
C91 C90 P4 122.2(2) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 C94 120.0(3) . . ?
C92 C93 H93 120.0 . . ?
C105 C100 P4 122.3(2) . . ?
C105 C100 C101 118.7(2) . . ?
C101 C100 P4 118.9(2) . . ?
C60 C65 P4 117.78(18) . . ?
C64 C65 P4 123.7(2) . . ?
C64 C65 C60 118.4(2) . . ?
C14 C15 P2 122.21(19) . . ?
C14 C15 C10 118.3(2) . . ?
C10 C15 P2 118.79(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C70 119.6(3) . . ?
C70 C75 H75 120.2 . . ?
C94 C95 C90 120.4(3) . . ?
C94 C95 H95 119.8 . . ?
C90 C95 H95 119.8 . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.8(3) . . ?
C90 C91 H91 119.9 . . ?
C92 C91 C90 120.3(2) . . ?
C92 C91 H91 119.9 . . ?
C51 C50 P2 117.48(19) . . ?
C55 C50 P2 123.8(2) . . ?
C55 C50 C51 118.6(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.1(2) . . ?
C52 C51 H51 119.4 . . ?
C63 C62 H62 121.4 . . ?
C61 C62 H62 121.4 . . ?
C61 C62 C63 117.2(2) . . ?
C13 C12 H12 121.4 . . ?
C13 C12 C11 117.3(2) . . ?
C11 C12 H12 121.4 . . ?
C71 C72 H72 120.4 . . ?
C73 C72 C71 119.3(3) . . ?
C73 C72 H72 120.4 . . ?
C15 C10 Ni1 134.9(2) . . ?
C11 C10 Ni1 107.05(17) . . ?
C11 C10 C15 118.1(2) . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C100 C105 H105 119.9 . . ?
C104 C105 C100 120.1(3) . . ?
C104 C105 H105 119.9 . . ?
C100 C101 H101 119.8 . . ?
C102 C101 C100 120.5(3) . . ?
C102 C101 H101 119.8 . . ?
C65 C64 H64 119.0 . . ?
C65 C64 C63 121.9(2) . . ?
C63 C64 H64 119.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 119.9(3) . . ?
C73 C74 H74 120.0 . . ?
C93 C92 C91 120.1(3) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C44 C013 H013 120.0 . . ?
C44 C013 C40 120.0(3) . . ?
C40 C013 H013 120.0 . . ?
C12 C11 P1 140.3(2) . . ?
C10 C11 P1 95.95(17) . . ?
C10 C11 C12 123.7(2) . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.1(3) . . ?
C103 C102 H102 120.0 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C62 C63 C64 120.5(2) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(3) . . ?
C75 C70 P3 120.6(2) . . ?
C71 C70 P3 118.3(2) . . ?
C71 C70 C75 120.0(2) . . ?
C60 C61 P3 95.14(17) . . ?
C62 C61 P3 140.8(2) . . ?
C62 C61 C60 123.4(2) . . ?
C013 C44 H44 120.2 . . ?
C43 C44 C013 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C50 C55 C54 120.0(3) . . ?
C50 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C105 C104 H104 119.6 . . ?
C103 C104 C105 120.8(3) . . ?
C103 C104 H104 119.6 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.8(3) . . ?
C104 C103 H103 120.1 . . ?
C41 C40 P2 122.9(2) . . ?
C41 C40 C013 119.6(3) . . ?
C013 C40 P2 117.5(2) . . ?
C54 C53 H53 120.1 . . ?
C54 C53 C52 119.8(3) . . ?
C52 C53 H53 120.1 . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C81 C80 P3 118.0(2) . . ?
C81 C80 C1 119.6(3) . . ?
C1 C80 P3 122.4(2) . . ?
C72 C73 C74 121.4(3) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C81 C4 H4 120.0 . . ?
C7 C4 H4 120.0 . . ?
C7 C4 C81 120.0(3) . . ?
C80 C81 H81 119.9 . . ?
C4 C81 C80 120.3(3) . . ?
C4 C81 H81 119.9 . . ?
C80 C1 H1 120.3 . . ?
C3 C1 C80 119.4(3) . . ?
C3 C1 H1 120.3 . . ?
C4 C7 H7 119.9 . . ?
C3 C7 C4 120.1(3) . . ?
C3 C7 H7 119.9 . . ?
C1 C3 H3 119.7 . . ?
C7 C3 C1 120.7(3) . . ?
C7 C3 H3 119.7 . . ?
C21 C20 P1 120.3(2) . . ?
C21 C20 C25 118.1(3) . . ?
C25 C20 P1 121.4(2) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C33 C32 H32 120.8 . . ?
C33 C32 C31 118.4(5) . . ?
C31 C32 H32 120.8 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.9(4) . . ?
C35 C34 H34 120.6 . . ?
C32 C33 H33 118.6 . . ?
C34 C33 C32 122.8(4) . . ?
C34 C33 H33 118.6 . . ?
C34 C35 H35 120.3 . . ?
C30 C35 C34 119.3(5) . . ?
C30 C35 H35 120.3 . . ?
C35 C30 P1 122.1(3) . . ?
C31 C30 P1 117.7(2) . . ?
C31 C30 C35 120.1(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
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 Cl4 2.245(8) . ?
Ga1 Cl3 2.1598(8) . ?
Ga1 Cl2 2.1660(8) . ?
Ga1 Cl5 2.165(7) . ?
Ga1 Cl6 2.20(2) . ?
Ga1 Cl9 2.03(2) . ?
Ni1 Ni2 2.7133(5) . ?
Ni1 Cl1 2.2469(7) . ?
Ni1 P4 2.2323(8) . ?
Ni1 P1 2.1496(8) . ?
Ni1 C10 1.925(2) . ?
Ni2 Cl1 2.2191(7) . ?
Ni2 P2 2.2299(8) . ?
Ni2 P3 2.1399(8) . ?
Ni2 C60 1.910(2) . ?
P4 C90 1.808(3) . ?
P4 C100 1.821(2) . ?
P4 C65 1.822(3) . ?
P1 C11 1.782(3) . ?
P1 C20 1.810(3) . ?
P1 C30 1.808(3) . ?
P2 C15 1.814(3) . ?
P2 C50 1.818(3) . ?
P2 C40 1.819(3) . ?
P3 C70 1.805(3) . ?
P3 C61 1.790(3) . ?
P3 C80 1.810(3) . ?
C60 C65 1.401(3) . ?
C60 C61 1.407(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(4) . ?
C14 C13 1.388(4) . ?
C94 H94 0.9500 . ?
C94 C93 1.384(4) . ?
C94 C95 1.383(4) . ?
C90 C95 1.387(4) . ?
C90 C91 1.393(4) . ?
C93 H93 0.9500 . ?
C93 C92 1.380(4) . ?
C100 C105 1.392(4) . ?
C100 C101 1.402(4) . ?
C65 C64 1.391(4) . ?
C15 C10 1.406(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(4) . ?
C75 H75 0.9500 . ?
C75 C74 1.383(4) . ?
C75 C70 1.400(4) . ?
C95 H95 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.395(4) . ?
C71 C70 1.394(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.382(4) . ?
C50 C51 1.397(4) . ?
C50 C55 1.386(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(4) . ?
C62 C61 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.395(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.380(4) . ?
C10 C11 1.394(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(4) . ?
C41 C40 1.388(4) . ?
C105 H105 0.9500 . ?
C105 C104 1.387(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.383(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.399(4) . ?
C74 H74 0.9500 . ?
C74 C73 1.381(5) . ?
C92 H92 0.9500 . ?
C013 H013 0.9500 . ?
C013 C44 1.394(4) . ?
C013 C40 1.397(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.385(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(5) . ?
C63 H63 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.393(4) . ?
C54 C53 1.375(4) . ?
C44 H44 0.9500 . ?
C55 H55 0.9500 . ?
C104 H104 0.9500 . ?
C104 C103 1.372(4) . ?
C103 H103 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.384(4) . ?
C52 H52 0.9500 . ?
C80 C81 1.390(4) . ?
C80 C1 1.393(4) . ?
C73 H73 0.9500 . ?
C4 H4 0.9500 . ?
C4 C81 1.383(4) . ?
C4 C7 1.380(5) . ?
C81 H81 0.9500 . ?
C1 H1 0.9500 . ?
C1 C3 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C3 1.374(5) . ?
C3 H3 0.9500 . ?
C20 C21 1.383(4) . ?
C20 C25 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.373(5) . ?
C23 H23 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.367(7) . ?
C32 C31 1.390(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.360(7) . ?
C34 C35 1.404(6) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C35 C30 1.386(5) . ?
C30 C31 1.382(5) . ?
C31 H31 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
Ni1 P4 C90 C95 -46.9(2) . . . . ?
Ni1 P4 C90 C91 136.27(18) . . . . ?
Ni1 P4 C100 C105 115.0(2) . . . . ?
Ni1 P4 C100 C101 -61.5(2) . . . . ?
Ni1 P4 C65 C60 -11.0(2) . . . . ?
Ni1 P4 C65 C64 164.6(2) . . . . ?
Ni1 P1 C11 C12 -179.9(3) . . . . ?
Ni1 P1 C11 C10 -3.90(15) . . . . ?
Ni1 P1 C20 C21 -108.5(2) . . . . ?
Ni1 P1 C20 C25 65.3(3) . . . . ?
Ni1 P1 C30 C35 -114.7(2) . . . . ?
Ni1 P1 C30 C31 62.2(3) . . . . ?
Ni1 C10 C11 P1 4.55(17) . . . . ?
Ni1 C10 C11 C12 -178.6(2) . . . . ?
Ni2 P2 C15 C14 157.9(2) . . . . ?
Ni2 P2 C15 C10 -12.6(2) . . . . ?
Ni2 P2 C50 C51 -54.3(2) . . . . ?
Ni2 P2 C50 C55 121.1(2) . . . . ?
Ni2 P2 C40 C41 121.0(2) . . . . ?
Ni2 P2 C40 C013 -57.9(2) . . . . ?
Ni2 P3 C70 C75 98.9(2) . . . . ?
Ni2 P3 C70 C71 -69.3(2) . . . . ?
Ni2 P3 C61 C60 -12.37(15) . . . . ?
Ni2 P3 C61 C62 177.7(3) . . . . ?
Ni2 P3 C80 C81 21.2(2) . . . . ?
Ni2 P3 C80 C1 -161.45(19) . . . . ?
Ni2 C60 C65 P4 -10.0(4) . . . . ?
Ni2 C60 C65 C64 174.1(2) . . . . ?
Ni2 C60 C61 P3 14.39(17) . . . . ?
Ni2 C60 C61 C62 -173.2(2) . . . . ?
P4 C90 C95 C94 -174.7(2) . . . . ?
P4 C90 C91 C92 175.57(19) . . . . ?
P4 C100 C105 C104 -176.4(2) . . . . ?
P4 C100 C101 C102 177.3(2) . . . . ?
P4 C65 C64 C63 -177.2(2) . . . . ?
P1 C20 C21 C22 174.8(2) . . . . ?
P1 C20 C25 C24 -173.8(3) . . . . ?
P1 C30 C31 C32 -176.1(3) . . . . ?
P2 C15 C10 Ni1 -11.1(4) . . . . ?
P2 C15 C10 C11 167.17(19) . . . . ?
P2 C50 C51 C52 173.7(2) . . . . ?
P2 C50 C55 C54 -173.0(2) . . . . ?
P3 C80 C81 C4 177.7(2) . . . . ?
P3 C80 C1 C3 -177.8(2) . . . . ?
C60 C65 C64 C63 -1.6(4) . . . . ?
C14 C15 C10 Ni1 178.1(2) . . . . ?
C14 C15 C10 C11 -3.7(4) . . . . ?
C14 C13 C12 C11 -2.9(4) . . . . ?
C94 C93 C92 C91 1.6(4) . . . . ?
C90 P4 C100 C105 -15.6(2) . . . . ?
C90 P4 C100 C101 167.9(2) . . . . ?
C90 P4 C65 C60 110.2(2) . . . . ?
C90 P4 C65 C64 -74.2(2) . . . . ?
C90 C91 C92 C93 -0.6(4) . . . . ?
C93 C94 C95 C90 -1.3(4) . . . . ?
C100 P4 C90 C95 88.8(2) . . . . ?
C100 P4 C90 C91 -88.1(2) . . . . ?
C100 P4 C65 C60 -140.4(2) . . . . ?
C100 P4 C65 C64 35.2(3) . . . . ?
C100 C105 C104 C103 -0.8(4) . . . . ?
C100 C101 C102 C103 -0.8(4) . . . . ?
C65 P4 C90 C95 -161.2(2) . . . . ?
C65 P4 C90 C91 21.9(2) . . . . ?
C65 P4 C100 C105 -128.4(2) . . . . ?
C65 P4 C100 C101 55.2(2) . . . . ?
C65 C60 C61 P3 -168.0(2) . . . . ?
C65 C60 C61 C62 4.4(4) . . . . ?
C65 C64 C63 C62 4.2(4) . . . . ?
C15 P2 C50 C51 58.2(2) . . . . ?
C15 P2 C50 C55 -126.4(2) . . . . ?
C15 P2 C40 C41 6.3(3) . . . . ?
C15 P2 C40 C013 -172.6(2) . . . . ?
C15 C14 C13 C12 1.9(4) . . . . ?
C15 C10 C11 P1 -174.2(2) . . . . ?
C15 C10 C11 C12 2.7(4) . . . . ?
C13 C14 C15 P2 -169.0(2) . . . . ?
C13 C14 C15 C10 1.5(4) . . . . ?
C13 C12 C11 P1 175.7(3) . . . . ?
C13 C12 C11 C10 0.6(4) . . . . ?
C75 C74 C73 C72 -2.3(5) . . . . ?
C95 C94 C93 C92 -0.7(4) . . . . ?
C95 C90 C91 C92 -1.3(4) . . . . ?
C71 C72 C73 C74 2.3(5) . . . . ?
C91 C90 C95 C94 2.2(4) . . . . ?
C50 P2 C15 C14 33.1(2) . . . . ?
C50 P2 C15 C10 -137.4(2) . . . . ?
C50 P2 C40 C41 -104.1(2) . . . . ?
C50 P2 C40 C013 77.0(2) . . . . ?
C50 C51 C52 C53 0.4(4) . . . . ?
C51 C50 C55 C54 2.4(4) . . . . ?
C72 C71 C70 P3 166.7(2) . . . . ?
C72 C71 C70 C75 -1.6(4) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C105 C100 C101 C102 0.7(4) . . . . ?
C105 C104 C103 C102 0.7(4) . . . . ?
C101 C100 C105 C104 0.1(4) . . . . ?
C101 C102 C103 C104 0.1(4) . . . . ?
C74 C75 C70 P3 -166.4(2) . . . . ?
C74 C75 C70 C71 1.6(4) . . . . ?
C11 P1 C20 C21 -13.1(3) . . . . ?
C11 P1 C20 C25 160.7(3) . . . . ?
C11 P1 C30 C35 148.3(2) . . . . ?
C11 P1 C30 C31 -34.8(3) . . . . ?
C42 C41 C40 P2 -179.0(2) . . . . ?
C42 C41 C40 C013 -0.1(4) . . . . ?
C42 C43 C44 C013 1.2(4) . . . . ?
C63 C62 C61 P3 166.1(3) . . . . ?
C63 C62 C61 C60 -1.9(4) . . . . ?
C54 C53 C52 C51 0.8(4) . . . . ?
C70 P3 C61 C60 -124.27(17) . . . . ?
C70 P3 C61 C62 65.8(4) . . . . ?
C70 P3 C80 C81 158.0(2) . . . . ?
C70 P3 C80 C1 -24.7(3) . . . . ?
C70 C75 C74 C73 0.3(4) . . . . ?
C70 C71 C72 C73 -0.3(4) . . . . ?
C61 P3 C70 C75 -166.4(2) . . . . ?
C61 P3 C70 C71 25.3(3) . . . . ?
C61 P3 C80 C81 -75.4(2) . . . . ?
C61 P3 C80 C1 102.0(2) . . . . ?
C61 C60 C65 P4 173.3(2) . . . . ?
C61 C60 C65 C64 -2.5(4) . . . . ?
C61 C62 C63 C64 -2.4(4) . . . . ?
C44 C013 C40 P2 -179.9(2) . . . . ?
C44 C013 C40 C41 1.1(4) . . . . ?
C55 C50 C51 C52 -2.0(4) . . . . ?
C55 C54 C53 C52 -0.4(4) . . . . ?
C40 P2 C15 C14 -78.5(2) . . . . ?
C40 P2 C15 C10 111.0(2) . . . . ?
C40 P2 C50 C51 172.7(2) . . . . ?
C40 P2 C50 C55 -11.9(3) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C40 C013 C44 C43 -1.7(4) . . . . ?
C53 C54 C55 C50 -1.3(4) . . . . ?
C80 P3 C70 C75 -43.4(2) . . . . ?
C80 P3 C70 C71 148.4(2) . . . . ?
C80 P3 C61 C60 111.90(18) . . . . ?
C80 P3 C61 C62 -58.1(4) . . . . ?
C80 C1 C3 C7 0.2(5) . . . . ?
C4 C7 C3 C1 0.4(5) . . . . ?
C81 C80 C1 C3 -0.5(4) . . . . ?
C81 C4 C7 C3 -0.6(5) . . . . ?
C1 C80 C81 C4 0.3(4) . . . . ?
C7 C4 C81 C80 0.3(4) . . . . ?
C20 P1 C11 C12 65.1(3) . . . . ?
C20 P1 C11 C10 -118.91(18) . . . . ?
C20 P1 C30 C35 24.6(3) . . . . ?
C20 P1 C30 C31 -158.5(3) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C20 C25 C24 C23 -0.5(6) . . . . ?
C21 C20 C25 C24 0.1(5) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C25 C20 C21 C22 0.8(4) . . . . ?
C25 C24 C23 C22 0.0(6) . . . . ?
C34 C35 C30 P1 175.2(3) . . . . ?
C34 C35 C30 C31 -1.7(5) . . . . ?
C33 C32 C31 C30 0.6(6) . . . . ?
C33 C34 C35 C30 0.9(5) . . . . ?
C35 C34 C33 C32 0.7(6) . . . . ?
C35 C30 C31 C32 0.9(5) . . . . ?
C30 P1 C11 C12 -58.1(3) . . . . ?
C30 P1 C11 C10 117.83(18) . . . . ?
C30 P1 C20 C21 109.3(2) . . . . ?
C30 P1 C20 C25 -76.8(3) . . . . ?
C31 C32 C33 C34 -1.5(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.445 0.000 547.5 162.6 ?
2 0.356 0.356 0.385 7.2 0.0 ?
3 0.644 0.644 0.615 7.2 0.0 ?
