#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:04:10 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132537.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_7132537
loop_
_publ_author_name
'Kim, Hyehwang'
'Lough, Alan'
'Qu, Zheng-Wang'
'Grimme, Stefan'
'Stephan, Douglas W.'
_publ_section_title
;
 Addition and NN bond cleavage of diazo-compounds by
 phosphino-phosphenium cations.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1031
_journal_page_last               1034
_journal_paper_doi               10.1039/d3cc05728c
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Cl4 Ga, C40 H43 N2 O4 P2, C H2 Cl2'
_chemical_formula_sum            'C41 H45 Cl6 Ga N2 O4 P2'
_chemical_formula_weight         974.211
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_audit_creation_date             2023-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-12 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.899(17)
_cell_angle_beta                 93.763(19)
_cell_angle_gamma                95.349(14)
_cell_formula_units_Z            1
_cell_length_a                   9.792(7)
_cell_length_b                   10.064(7)
_cell_length_c                   12.020(8)
_cell_measurement_reflns_used    324
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      15.34
_cell_measurement_theta_min      2.78
_cell_volume                     1167.3(14)
_computing_cell_refinement       APEX4
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_data_reduction        APEX4
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49804
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.7121
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.8947.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             501.603
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.7068
_refine_diff_density_min         -0.5220
_refine_diff_density_rms         0.0968
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.139(10)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.8966
_refine_ls_goodness_of_fit_ref   1.0272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8206
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0272
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0680P)²+0.0203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.999
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                6092
_reflns_number_total             8206
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc05728c2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7132534--7132538.cif.'
_cod_original_cell_volume        1167.2(14)
_cod_original_sg_symbol_Hall     ' P 1'
_cod_database_code               7132537
_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. Others
 Fixed Sof: Ga1(0.85) Cl5(0.85) Cl6(0.85) Ga2(0.15) Cl9(0.15) Cl8(0.15)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24),
 C26(H26), C30(H30), C31(H31), C32(H32), C36(H36), C38(H38), C39(H39), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51),
 C52(H52), C55(H55)
3.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C33(H33a,H33b,H33c), C37(H37a,H37b,H37c), C49(H49a,H49b,
 H49c), C50(H50a,H50b,H50c), C59(H59a,H59b,H59c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ga1 Ga 0.13525(5) -0.01051(5) 0.33566(5) 0.0399(3) Uani 0.850000 . P 1
P2 P 0.49676(13) 0.66402(12) 0.70930(12) 0.0321(3) Uani 1.000000 . . .
P3 P 0.77188(13) 0.62269(13) 0.94021(12) 0.0372(4) Uani 1.000000 . . .
Cl1 Cl 0.01706(15) 0.14123(15) 0.40582(13) 0.0813(7) Uani 1.000000 . . .
Cl2 Cl 0.34040(15) 0.01187(15) 0.41922(16) 0.1000(9) Uani 1.000000 . . .
O4 O 0.7001(4) 0.5544(4) 0.5891(3) 0.0398(9) Uani 1.000000 . . .
Cl5 Cl 0.16120(18) 0.02766(18) 0.16521(15) 0.1232(14) Uani 0.850000 . P 1
Cl6 Cl 0.04096(17) -0.20727(16) 0.33573(19) 0.1411(17) Uani 0.850000 . P 1
O7 O 0.7734(4) 0.4169(4) 0.7123(3) 0.0440(10) Uani 1.000000 . . .
O8 O 0.4582(4) 0.3605(3) 0.8127(3) 0.0393(9) Uani 1.000000 . . .
C9 C 0.8962(6) 0.5328(7) 1.1265(5) 0.0546(19) Uani 1.000000 . . .
H9 H 0.8916(6) 0.6213(7) 1.1629(5) 0.065(2) Uiso 1.000000 R . .
O10 O 0.5473(4) 0.4137(3) 0.9940(3) 0.0380(9) Uani 1.000000 . . .
C11 C 0.5809(5) 0.8263(5) 0.7011(5) 0.0344(13) Uani 1.000000 . . .
N12 N 0.6222(4) 0.5385(4) 0.8658(4) 0.0305(10) Uani 1.000000 . . .
C13 C 0.5343(5) 0.4288(5) 0.8866(5) 0.0359(14) Uani 1.000000 . . .
N14 N 0.6113(4) 0.5620(4) 0.7524(4) 0.0316(10) Uani 1.000000 . . .
C15 C 0.5015(6) 0.9316(5) 0.6864(5) 0.0427(15) Uani 1.000000 . . .
H15 H 0.4039(6) 0.9162(5) 0.6811(5) 0.0512(17) Uiso 1.000000 R . .
C16 C 0.7046(5) 0.5004(5) 0.6836(4) 0.0336(13) Uani 1.000000 . . .
C17 C 0.4007(6) 0.7736(6) 0.9057(5) 0.0403(14) Uani 1.000000 . . .
H17 H 0.4849(6) 0.8303(6) 0.9166(5) 0.0484(17) Uiso 1.000000 R . .
C18 C 0.7234(6) 0.8494(6) 0.7096(5) 0.0506(17) Uani 1.000000 . . .
H18 H 0.7788(6) 0.7784(6) 0.7194(5) 0.061(2) Uiso 1.000000 R . .
C19 C 0.3174(6) 0.6000(7) 0.3923(5) 0.0522(17) Uani 1.000000 . . .
H19 H 0.2917(6) 0.6521(7) 0.3349(5) 0.063(2) Uiso 1.000000 R . .
C20 C 0.4151(5) 0.5877(5) 0.5777(5) 0.0364(13) Uani 1.000000 . . .
C21 C 0.3221(6) 0.3862(6) 0.4604(6) 0.0569(18) Uani 1.000000 . . .
H21 H 0.3011(6) 0.2913(6) 0.4486(6) 0.068(2) Uiso 1.000000 R . .
C22 C 0.7145(6) 0.7392(5) 1.0500(5) 0.0433(15) Uani 1.000000 . . .
C23 C 0.5646(7) 1.0583(6) 0.6795(5) 0.0511(17) Uani 1.000000 . . .
H23 H 0.5111(7) 1.1304(6) 0.6687(5) 0.061(2) Uiso 1.000000 R . .
C24 C 0.3044(6) 0.7843(6) 0.9830(6) 0.0496(16) Uani 1.000000 . . .
H24 H 0.3225(6) 0.8486(6) 1.0482(6) 0.0595(19) Uiso 1.000000 R . .
C25 C 0.3732(5) 0.6776(5) 0.8105(5) 0.0375(13) Uani 1.000000 . . .
C26 C 0.3834(6) 0.6615(6) 0.4922(5) 0.0411(14) Uani 1.000000 . . .
H26 H 0.4073(6) 0.7561(6) 0.5023(5) 0.0493(17) Uiso 1.000000 R . .
C27 C 0.8382(5) 0.4933(6) 1.0169(5) 0.0423(15) Uani 1.000000 . . .
C28 C 0.4652(6) 0.3031(6) 1.0396(5) 0.0425(15) Uani 1.000000 . . .
C29 C 0.5263(6) 0.3188(6) 1.1589(5) 0.0502(17) Uani 1.000000 . . .
H29a H 0.6242(12) 0.306(4) 1.1596(5) 0.075(3) Uiso 1.000000 GR . .
H29b H 0.516(4) 0.4092(16) 1.1955(12) 0.075(3) Uiso 1.000000 GR . .
H29c H 0.479(3) 0.252(3) 1.1995(11) 0.075(3) Uiso 1.000000 GR . .
C30 C 0.1814(7) 0.7032(7) 0.9676(7) 0.069(2) Uani 1.000000 . . .
H30 H 0.1154(7) 0.7116(7) 1.0219(7) 0.082(3) Uiso 1.000000 R . .
C31 C 0.9717(7) 0.3140(8) 1.1334(7) 0.070(2) Uani 1.000000 . . .
H31 H 1.0146(7) 0.2521(8) 1.1742(7) 0.084(3) Uiso 1.000000 R . .
C32 C 0.7830(7) 0.9783(6) 0.7034(6) 0.067(2) Uani 1.000000 . . .
H32 H 0.8804(7) 0.9961(6) 0.7099(6) 0.080(3) Uiso 1.000000 R . .
C33 C 0.3177(6) 0.3328(7) 1.0328(6) 0.0591(18) Uani 1.000000 . . .
H33a H 0.3121(8) 0.4265(16) 1.064(4) 0.089(3) Uiso 1.000000 GR . .
H33b H 0.2806(16) 0.319(5) 0.9541(7) 0.089(3) Uiso 1.000000 GR . .
H33c H 0.2640(11) 0.273(3) 1.076(3) 0.089(3) Uiso 1.000000 GR . .
C34 C 0.7812(6) 0.5049(6) 0.4942(5) 0.0480(16) Uani 1.000000 . . .
C36 C 0.2478(6) 0.5969(6) 0.7949(6) 0.0566(19) Uani 1.000000 . . .
H36 H 0.2277(6) 0.5329(6) 0.7297(6) 0.068(2) Uiso 1.000000 R . .
C37 C 0.4891(7) 0.1686(6) 0.9819(5) 0.0546(18) Uani 1.000000 . . .
H37a H 0.443(4) 0.1554(19) 0.9059(14) 0.082(3) Uiso 1.000000 GR . .
H37b H 0.5881(7) 0.1637(17) 0.977(3) 0.082(3) Uiso 1.000000 GR . .
H37c H 0.452(4) 0.0982(6) 1.024(2) 0.082(3) Uiso 1.000000 GR . .
C38 C 0.3850(6) 0.4474(5) 0.5608(5) 0.0431(15) Uani 1.000000 . . .
H38 H 0.4082(6) 0.3951(5) 0.6187(5) 0.0517(18) Uiso 1.000000 R . .
C39 C 0.2889(6) 0.4619(6) 0.3761(6) 0.0554(18) Uani 1.000000 . . .
H39 H 0.2460(6) 0.4187(6) 0.3063(6) 0.066(2) Uiso 1.000000 R . .
C42 C 0.6199(6) 0.7096(6) 1.1257(5) 0.0504(16) Uani 1.000000 . . .
H42 H 0.5771(6) 0.6203(6) 1.1218(5) 0.060(2) Uiso 1.000000 R . .
C43 C 0.9185(6) 0.2753(7) 1.0216(6) 0.060(2) Uani 1.000000 . . .
H43 H 0.9264(6) 0.1873(7) 0.9856(6) 0.072(2) Uiso 1.000000 R . .
C44 C 0.7750(7) 0.8696(6) 1.0582(6) 0.060(2) Uani 1.000000 . . .
H44 H 0.8395(7) 0.8921(6) 1.0060(6) 0.072(2) Uiso 1.000000 R . .
C45 C 0.8536(6) 0.3677(6) 0.9637(5) 0.0464(16) Uani 1.000000 . . .
H45 H 0.8202(6) 0.3434(6) 0.8873(5) 0.056(2) Uiso 1.000000 R . .
C46 C 0.5862(7) 0.8074(7) 1.2071(6) 0.0609(19) Uani 1.000000 . . .
H46 H 0.5189(7) 0.7861(7) 1.2574(6) 0.073(2) Uiso 1.000000 R . .
C47 C 0.9614(6) 0.4377(8) 1.1810(6) 0.065(2) Uani 1.000000 . . .
H47 H 1.0001(6) 0.4633(8) 1.2559(6) 0.078(3) Uiso 1.000000 R . .
C48 C 0.7049(7) 1.0790(6) 0.6883(5) 0.0572(19) Uani 1.000000 . . .
H48 H 0.7484(7) 1.1664(6) 0.6836(5) 0.069(2) Uiso 1.000000 R . .
C49 C 0.9316(6) 0.5337(8) 0.5309(5) 0.064(2) Uani 1.000000 . . .
H49a H 0.9858(6) 0.511(5) 0.4668(11) 0.096(3) Uiso 1.000000 GR . .
H49b H 0.9525(11) 0.6294(12) 0.559(4) 0.096(3) Uiso 1.000000 GR . .
H49c H 0.9549(12) 0.479(4) 0.591(3) 0.096(3) Uiso 1.000000 GR . .
C50 C 0.7350(7) 0.5928(7) 0.4065(5) 0.064(2) Uani 1.000000 . . .
H50a H 0.763(5) 0.6876(8) 0.4341(19) 0.096(3) Uiso 1.000000 GR . .
H50b H 0.777(4) 0.568(4) 0.3363(14) 0.096(3) Uiso 1.000000 GR . .
H50c H 0.6346(8) 0.579(4) 0.393(3) 0.096(3) Uiso 1.000000 GR . .
C51 C 0.1548(7) 0.6104(7) 0.8735(7) 0.074(2) Uani 1.000000 . . .
H51 H 0.0700(7) 0.5547(7) 0.8631(7) 0.089(3) Uiso 1.000000 R . .
C52 C 0.6508(8) 0.9354(6) 1.2148(6) 0.068(2) Uani 1.000000 . . .
H52 H 0.6306(8) 1.0023(6) 1.2724(6) 0.082(3) Uiso 1.000000 R . .
C55 C 0.7446(8) 0.9676(7) 1.1393(6) 0.074(2) Uani 1.000000 . . .
H55 H 0.7878(8) 1.0568(7) 1.1436(6) 0.089(3) Uiso 1.000000 R . .
C59 C 0.7343(8) 0.3589(7) 0.4563(6) 0.069(2) Uani 1.000000 . . .
H59a H 0.782(4) 0.3278(15) 0.390(3) 0.103(3) Uiso 1.000000 GR . .
H59b H 0.756(5) 0.3056(10) 0.5171(16) 0.103(3) Uiso 1.000000 GR . .
H59c H 0.6348(12) 0.3481(10) 0.437(4) 0.103(3) Uiso 1.000000 GR . .
Cl4 Cl 0.05735(14) 0.26022(13) 0.72940(13) 0.0601(5) Uani 1.000000 . . .
Cl3 Cl 0.16241(15) 0.01656(16) 0.78983(16) 0.0966(8) Uani 1.000000 . . .
C14 C 0.1798(7) 0.1481(7) 0.7093(6) 0.067(2) Uani 1.000000 . . .
H14a H 0.1734(7) 0.1106(7) 0.6289(6) 0.080(2) Uiso 1.000000 R . .
H14b H 0.2723(7) 0.1975(7) 0.7278(6) 0.080(2) Uiso 1.000000 R . .
Ga2 Ga 0.14508(6) -0.03024(6) 0.38449(6) 0.054(2) Uani 0.150000 . P 2
Cl9 Cl 0.1006(2) -0.1295(2) 0.5243(2) 0.080(4) Uani 0.150000 . P 2
Cl8 Cl 0.0900(2) -0.1614(2) 0.2293(2) 0.080(4) Uani 0.150000 . P 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
Cl2 Ga1 Cl1 110.80(6) . . ?
Cl5 Ga1 Cl1 105.97(7) . . ?
Cl5 Ga1 Cl2 105.85(7) . . ?
Cl6 Ga1 Cl1 113.48(7) . . ?
Cl6 Ga1 Cl2 110.67(7) . . ?
Cl6 Ga1 Cl5 109.68(8) . . ?
N14 P2 C11 110.1(2) . . ?
C20 P2 C11 112.3(3) . . ?
C20 P2 N14 108.0(2) . . ?
C25 P2 C11 109.1(2) . . ?
C25 P2 N14 107.6(2) . . ?
C25 P2 C20 109.7(3) . . ?
C22 P3 N12 106.1(2) . . ?
C27 P3 N12 103.0(2) . . ?
C27 P3 C22 103.3(3) . . ?
Ga2 Cl1 Ga1 16.87(3) . . ?
Ga2 Cl2 Ga1 16.89(3) . . ?
C34 O4 C16 120.9(4) . . ?
C27 C9 H9 121.1(4) . . ?
C47 C9 H9 121.1(4) . . ?
C47 C9 C27 117.8(7) . . ?
C28 O10 C13 121.3(4) . . ?
C15 C11 P2 119.0(4) . . ?
C18 C11 P2 121.1(4) . . ?
C18 C11 C15 119.9(5) . . ?
C13 N12 P3 132.0(4) . . ?
N14 N12 P3 112.5(3) . . ?
N14 N12 C13 113.0(4) . . ?
O10 C13 O8 127.6(5) . . ?
N12 C13 O8 122.4(5) . . ?
N12 C13 O10 110.0(5) . . ?
N12 N14 P2 119.8(3) . . ?
C16 N14 P2 124.6(4) . . ?
C16 N14 N12 115.5(4) . . ?
H15 C15 C11 120.0(3) . . ?
C23 C15 C11 119.9(5) . . ?
C23 C15 H15 120.0(4) . . ?
O7 C16 O4 129.5(5) . . ?
N14 C16 O4 107.2(4) . . ?
N14 C16 O7 123.2(5) . . ?
C24 C17 H17 120.5(4) . . ?
C25 C17 H17 120.5(3) . . ?
C25 C17 C24 118.9(5) . . ?
H18 C18 C11 120.8(3) . . ?
C32 C18 C11 118.4(5) . . ?
C32 C18 H18 120.8(4) . . ?
C26 C19 H19 120.3(4) . . ?
C39 C19 H19 120.3(4) . . ?
C39 C19 C26 119.4(6) . . ?
C26 C20 P2 122.0(4) . . ?
C38 C20 P2 118.5(5) . . ?
C38 C20 C26 119.5(5) . . ?
C38 C21 H21 119.9(4) . . ?
C39 C21 H21 119.9(4) . . ?
C39 C21 C38 120.2(6) . . ?
C42 C22 P3 126.7(4) . . ?
C44 C22 P3 115.4(5) . . ?
C44 C22 C42 117.9(6) . . ?
H23 C23 C15 120.4(4) . . ?
C48 C23 C15 119.3(6) . . ?
C48 C23 H23 120.4(3) . . ?
H24 C24 C17 119.5(4) . . ?
C30 C24 C17 121.0(6) . . ?
C30 C24 H24 119.5(4) . . ?
C17 C25 P2 119.2(4) . . ?
C36 C25 P2 121.0(5) . . ?
C36 C25 C17 119.7(5) . . ?
C20 C26 C19 120.7(5) . . ?
H26 C26 C19 119.6(4) . . ?
H26 C26 C20 119.6(3) . . ?
C9 C27 P3 117.6(5) . . ?
C45 C27 P3 121.4(5) . . ?
C45 C27 C9 120.0(5) . . ?
C29 C28 O10 101.3(4) . . ?
C33 C28 O10 107.5(5) . . ?
C33 C28 C29 111.9(5) . . ?
C37 C28 O10 111.5(4) . . ?
C37 C28 C29 109.4(5) . . ?
C37 C28 C33 114.5(5) . . ?
H29a C29 C28 109.5 . . ?
H29b C29 C28 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C28 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30 C30 C24 120.2(4) . . ?
C51 C30 C24 119.7(6) . . ?
C51 C30 H30 120.2(4) . . ?
C43 C31 H31 120.4(4) . . ?
C47 C31 H31 120.4(4) . . ?
C47 C31 C43 119.2(6) . . ?
H32 C32 C18 119.5(4) . . ?
C48 C32 C18 121.0(6) . . ?
C48 C32 H32 119.5(4) . . ?
H33a C33 C28 109.5 . . ?
H33b C33 C28 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C28 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C49 C34 O4 108.8(5) . . ?
C50 C34 O4 100.0(4) . . ?
C50 C34 C49 112.5(5) . . ?
C59 C34 O4 109.1(5) . . ?
C59 C34 C49 114.5(6) . . ?
C59 C34 C50 110.9(5) . . ?
H36 C36 C25 120.2(4) . . ?
C51 C36 C25 119.6(6) . . ?
C51 C36 H36 120.2(4) . . ?
H37a C37 C28 109.5 . . ?
H37b C37 C28 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C28 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
C21 C38 C20 119.6(6) . . ?
H38 C38 C20 120.2(4) . . ?
H38 C38 C21 120.2(4) . . ?
C21 C39 C19 120.5(6) . . ?
H39 C39 C19 119.7(4) . . ?
H39 C39 C21 119.7(4) . . ?
H42 C42 C22 119.4(3) . . ?
C46 C42 C22 121.2(6) . . ?
C46 C42 H42 119.4(4) . . ?
H43 C43 C31 120.3(4) . . ?
C45 C43 C31 119.3(7) . . ?
C45 C43 H43 120.3(4) . . ?
H44 C44 C22 119.1(4) . . ?
C55 C44 C22 121.8(6) . . ?
C55 C44 H44 119.1(4) . . ?
C43 C45 C27 120.3(6) . . ?
H45 C45 C27 119.9(3) . . ?
H45 C45 C43 119.9(4) . . ?
H46 C46 C42 120.3(4) . . ?
C52 C46 C42 119.4(7) . . ?
C52 C46 H46 120.3(4) . . ?
C31 C47 C9 123.3(7) . . ?
H47 C47 C9 118.4(4) . . ?
H47 C47 C31 118.4(4) . . ?
C32 C48 C23 121.5(6) . . ?
H48 C48 C23 119.3(3) . . ?
H48 C48 C32 119.3(4) . . ?
H49a C49 C34 109.5 . . ?
H49b C49 C34 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C34 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H50a C50 C34 109.5 . . ?
H50b C50 C34 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C34 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
C36 C51 C30 121.0(6) . . ?
H51 C51 C30 119.5(4) . . ?
H51 C51 C36 119.5(4) . . ?
H52 C52 C46 119.8(4) . . ?
C55 C52 C46 120.4(6) . . ?
C55 C52 H52 119.8(4) . . ?
C52 C55 C44 119.2(6) . . ?
H55 C55 C44 120.4(4) . . ?
H55 C55 C52 120.4(4) . . ?
H59a C59 C34 109.5 . . ?
H59b C59 C34 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 C34 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
Cl3 C14 Cl4 113.6(4) . . ?
H14a C14 Cl4 108.9(3) . . ?
H14a C14 Cl3 108.9(3) . . ?
H14b C14 Cl4 108.9(2) . . ?
H14b C14 Cl3 108.9(2) . . ?
H14b C14 H14a 107.7 . . ?
Cl2 Ga2 Cl1 116.52(6) . . ?
Cl9 Ga2 Cl1 101.88(8) . . ?
Cl9 Ga2 Cl2 98.44(9) . . ?
Cl8 Ga2 Cl1 112.85(8) . . ?
Cl8 Ga2 Cl2 114.18(8) . . ?
Cl8 Ga2 Cl9 111.10(9) . . ?
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 Cl1 2.1285(18) . ?
Ga1 Cl2 2.166(2) . ?
Ga1 Cl5 2.156(2) . ?
Ga1 Cl6 2.105(2) . ?
P2 C11 1.775(5) . ?
P2 N14 1.687(4) . ?
P2 C20 1.777(6) . ?
P2 C25 1.773(6) . ?
P3 N12 1.755(4) . ?
P3 C22 1.811(6) . ?
P3 C27 1.827(5) . ?
Cl1 Ga2 2.2257(19) . ?
Cl2 Ga2 1.927(2) . ?
O4 C16 1.317(6) . ?
O4 C34 1.494(6) . ?
O7 C16 1.193(6) . ?
O8 C13 1.219(7) . ?
C9 H9 0.9500 . ?
C9 C27 1.396(9) . ?
C9 C47 1.401(9) . ?
O10 C13 1.317(7) . ?
O10 C28 1.491(6) . ?
C11 C15 1.393(7) . ?
C11 C18 1.389(8) . ?
N12 C13 1.393(7) . ?
N12 N14 1.409(6) . ?
N14 C16 1.409(7) . ?
C15 H15 0.9500 . ?
C15 C23 1.378(8) . ?
C17 H17 0.9500 . ?
C17 C24 1.369(8) . ?
C17 C25 1.401(8) . ?
C18 H18 0.9500 . ?
C18 C32 1.385(8) . ?
C19 H19 0.9500 . ?
C19 C26 1.373(8) . ?
C19 C39 1.379(9) . ?
C20 C26 1.375(8) . ?
C20 C38 1.403(7) . ?
C21 H21 0.9500 . ?
C21 C38 1.367(8) . ?
C21 C39 1.379(9) . ?
C22 C42 1.377(9) . ?
C22 C44 1.378(8) . ?
C23 H23 0.9500 . ?
C23 C48 1.365(9) . ?
C24 H24 0.9500 . ?
C24 C30 1.379(9) . ?
C25 C36 1.396(8) . ?
C26 H26 0.9500 . ?
C27 C45 1.372(8) . ?
C28 C29 1.502(8) . ?
C28 C33 1.501(9) . ?
C28 C37 1.491(8) . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 H30 0.9500 . ?
C30 C51 1.373(10) . ?
C31 H31 0.9500 . ?
C31 C43 1.404(11) . ?
C31 C47 1.321(11) . ?
C32 H32 0.9500 . ?
C32 C48 1.347(9) . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 C49 1.501(9) . ?
C34 C50 1.528(9) . ?
C34 C59 1.504(9) . ?
C36 H36 0.9500 . ?
C36 C51 1.359(9) . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C42 C46 1.381(9) . ?
C43 H43 0.9500 . ?
C43 C45 1.400(8) . ?
C44 H44 0.9500 . ?
C44 C55 1.369(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C52 1.371(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C55 1.377(10) . ?
C55 H55 0.9500 . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
Cl4 C14 1.730(7) . ?
Cl3 C14 1.734(7) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
Ga2 Cl9 2.104(3) . ?
Ga2 Cl8 2.158(3) . ?
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
P2 C11 C15 C23 -179.8(5) . . . . ?
P2 C11 C18 C32 -179.5(5) . . . . ?
P2 N14 N12 P3 -106.3(3) . . . . ?
P2 N14 N12 C13 89.5(4) . . . . ?
P2 N14 C16 O4 10.1(4) . . . . ?
P2 N14 C16 O7 -171.1(4) . . . . ?
P2 C20 C26 C19 -178.5(5) . . . . ?
P2 C20 C38 C21 179.9(4) . . . . ?
P2 C25 C17 C24 179.4(4) . . . . ?
P2 C25 C36 C51 -179.5(6) . . . . ?
P3 N12 C13 O8 -159.1(5) . . . . ?
P3 N12 C13 O10 21.1(4) . . . . ?
P3 N12 N14 C16 71.1(3) . . . . ?
P3 C22 C42 C46 178.9(6) . . . . ?
P3 C22 C44 C55 -178.0(5) . . . . ?
P3 C27 C9 C47 -172.8(4) . . . . ?
P3 C27 C45 C43 173.0(4) . . . . ?
O4 C16 N14 N12 -167.2(3) . . . . ?
O7 C16 N14 N12 11.6(6) . . . . ?
O8 C13 O10 C28 0.4(7) . . . . ?
O8 C13 N12 N14 1.1(6) . . . . ?
C9 C27 C45 C43 4.8(6) . . . . ?
C9 C47 C31 C43 1.8(8) . . . . ?
O10 C13 N12 N14 -178.7(4) . . . . ?
C11 C15 C23 C48 -0.6(7) . . . . ?
C11 C18 C32 C48 -0.7(8) . . . . ?
C15 C23 C48 C32 0.1(8) . . . . ?
C17 C24 C30 C51 -0.1(8) . . . . ?
C17 C25 C36 C51 -1.3(7) . . . . ?
C18 C32 C48 C23 0.6(9) . . . . ?
C19 C26 C20 C38 2.8(7) . . . . ?
C19 C39 C21 C38 -0.6(7) . . . . ?
C20 C38 C21 C39 0.2(7) . . . . ?
C22 C42 C46 C52 -1.8(8) . . . . ?
C22 C44 C55 C52 -0.3(8) . . . . ?
C24 C30 C51 C36 0.0(9) . . . . ?
C25 C36 C51 C30 0.7(8) . . . . ?
C27 C45 C43 C31 -2.2(6) . . . . ?
C42 C46 C52 C55 2.4(8) . . . . ?
C44 C55 C52 C46 -1.4(9) . . . . ?
