#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:03:49 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710541.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_7710541
loop_
_publ_author_name
'Dankert, Fabian'
'Fischer, Malte'
'Hering-Junghans, Christian'
_publ_section_title
;
 Modulating the reactivity of phosphanylidenephosphoranes towards water
 with Lewis acids
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01575G
_journal_year                    2022
_chemical_formula_moiety         'C33 H47 P2, Cl4 Ga'
_chemical_formula_sum            'C33 H47 Cl4 Ga P2'
_chemical_formula_weight         717.16
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                92.053(2)
_cell_angle_beta                 104.767(2)
_cell_angle_gamma                104.411(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7565(3)
_cell_length_b                   11.7069(4)
_cell_length_c                   17.4299(6)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      66.57
_cell_measurement_theta_min      2.64
_cell_volume                     1853.99(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23411
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.613
_diffrn_reflns_theta_max         66.613
_diffrn_reflns_theta_min         2.636
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.629
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'APEX2, SADABS was used for absorption correction.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0406
_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)+(0.0546P)²+1.2837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5663
_reflns_number_total             6527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01575g2.cif
_cod_data_source_block           ax2299abs_cmpd_12DipTer
_cod_database_code               7710541
_shelx_shelxl_version_number     2018/3
_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   0.630
_shelx_estimated_absorpt_t_min   0.302
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ga1-Cl2A
 2.18 with sigma of 0.001
 Ga1-Cl1A = Ga1-Cl4A
 2.18 with sigma of 0.007
 Ga1-Cl4A = Ga1-Cl1A
 2.18 with sigma of 0.004
 Cl2-Ga1
 2.18 with sigma of 0.005
 Ga1-Cl2
 2.18 with sigma of 0.001
 Cl3A-Cl1A
 3.5 with sigma of 0.01
 Cl4A-Cl3A
 3.5 with sigma of 0.01
 Cl4-Cl2
 3.5 with sigma of 0.01
 Cl4-Cl3
 3.5 with sigma of 0.01
 Cl2-Cl3
 3.5 with sigma of 0.01
 Cl4A-Cl1A
 3.5 with sigma of 0.01
 Cl3-Cl1
 3.5 with sigma of 0.01
 Cl4A-Cl2A
 3.5 with sigma of 0.01
 Cl1-Cl2
 3.5 with sigma of 0.01
 Cl4-Cl1
 3.5 with sigma of 0.01
 Cl2A-Cl3A
 3.5 with sigma of 0.01
 P1-H1A \\sim P1-H1B
 with sigma of 0.02
 Ga1-Cl4 \\sim Ga1-Cl4A
 with sigma of 0.02
 Ga1-Cl2 \\sim Ga1-Cl2A
 with sigma of 0.01
 Ga1-Cl3 \\sim Ga1-Cl3A
 with sigma of 0.01
 Ga1-Cl1 \\sim Ga1-Cl1A
 with sigma of 0.01
 Ga1-Cl4A \\sim Ga1-Cl4
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C31A)
4. Others
 Sof(P2A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C31A)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(H1B)=1-FVAR(1)
 Sof(P2)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(H1A)=FVAR(1)
 Sof(Cl2)=Sof(Cl1)=Sof(Cl3)=Sof(Cl4)=1-FVAR(2)
 Sof(Cl2A)=Sof(Cl1A)=Sof(Cl4A)=Sof(Cl3A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C16(H16), C25(H25), C13(H13)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C21(H21), C23(H23), C9(H9), C4(H4), C22(H22), C10(H10),
 C11(H11)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C), C18(H18A,H18B,H18C), C32(H32A,H32B,H32C), C17(H17A,H17B,H17C), C33(H33A,
 H33B,H33C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C32A(H32D,H32E,H32F),
 C31A(H31A,H31B,H31C), C31(H31D,H31E,H31F), C33A(H33D,H33E,H33F)
;
_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
P2 P 0.37452(19) 0.75597(7) 0.84851(8) 0.0327(3) Uani 0.848(5) 1 d . . P A 1
C24 C 0.2453(3) 0.7002(2) 0.59306(14) 0.0364(5) Uani 1 1 d . . . . .
C19 C 0.2860(3) 0.6101(2) 0.63816(14) 0.0338(5) Uani 1 1 d . . . . .
C1 C 0.5510(3) 0.6955(2) 0.72586(14) 0.0302(5) Uani 1 1 d . . . . .
C6 C 0.7010(3) 0.6971(2) 0.74399(14) 0.0318(5) Uani 1 1 d . . . . .
C2 C 0.4465(3) 0.6132(2) 0.66488(15) 0.0335(5) Uani 1 1 d . . . . .
C20 C 0.1786(3) 0.5143(2) 0.65280(15) 0.0376(5) Uani 1 1 d . . . . .
C28 C 0.3559(3) 0.7965(2) 0.56754(15) 0.0398(6) Uani 1 1 d . . . . .
H28 H 0.454100 0.805778 0.606309 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8206(3) 0.7902(2) 0.80187(14) 0.0340(5) Uani 1 1 d . . . . .
C3 C 0.4941(3) 0.5330(2) 0.62406(17) 0.0438(6) Uani 1 1 d . . . . .
H3 H 0.424259 0.477057 0.582910 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7423(3) 0.6139(2) 0.70192(17) 0.0405(6) Uani 1 1 d . . . . .
H5 H 0.842566 0.612752 0.714685 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8262(3) 0.9234(2) 0.68860(18) 0.0444(6) Uani 1 1 d . . . . .
H16 H 0.736317 0.858193 0.662139 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0312(3) 0.5121(2) 0.62251(16) 0.0422(6) Uani 1 1 d . . . . .
H21 H -0.042749 0.448143 0.631518 0.051 Uiso 1 1 calc R U . . .
C8 C 0.8798(3) 0.8988(2) 0.77490(16) 0.0388(6) Uani 1 1 d . . . . .
C23 C 0.0962(3) 0.6936(2) 0.56566(16) 0.0424(6) Uani 1 1 d . . . . .
H23 H 0.066865 0.754617 0.536600 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8761(3) 0.7676(3) 0.88091(16) 0.0440(6) Uani 1 1 d . . . . .
C9 C 0.9927(3) 0.9840(3) 0.82793(19) 0.0497(7) Uani 1 1 d . . . . .
H9 H 1.033067 1.057563 0.810366 0.060 Uiso 1 1 calc R U . . .
C4 C 0.6400(3) 0.5330(2) 0.64193(19) 0.0476(7) Uani 1 1 d . . . . .
H4 H 0.670135 0.477675 0.613237 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3230(4) 0.9176(3) 0.5682(2) 0.0558(8) Uani 1 1 d . . . . .
H30A H 0.233116 0.914097 0.526137 0.084 Uiso 1 1 calc R U . . .
H30B H 0.405373 0.977579 0.558771 0.084 Uiso 1 1 calc R U . . .
H30C H 0.309437 0.938846 0.620168 0.084 Uiso 1 1 calc R U . . .
C22 C -0.0098(3) 0.6008(3) 0.57968(17) 0.0444(6) Uani 1 1 d . . . . .
H22 H -0.110887 0.597827 0.559881 0.053 Uiso 1 1 calc R U . . .
C25 C 0.2148(3) 0.4107(2) 0.69644(17) 0.0466(7) Uani 1 1 d . . . . .
H25 H 0.321954 0.434358 0.725165 0.056 Uiso 1 1 calc R U . . .
C10 C 1.0466(3) 0.9631(3) 0.9055(2) 0.0580(8) Uani 1 1 d . . . . .
H10 H 1.123578 1.022275 0.941173 0.070 Uiso 1 1 calc R U . . .
C29 C 0.3669(4) 0.7562(3) 0.48518(18) 0.0552(8) Uani 1 1 d . . . . .
H29A H 0.393437 0.680718 0.487068 0.083 Uiso 1 1 calc R U . . .
H29B H 0.442542 0.816243 0.470140 0.083 Uiso 1 1 calc R U . . .
H29C H 0.271947 0.745900 0.445701 0.083 Uiso 1 1 calc R U . . .
C13 C 0.8178(3) 0.6499(3) 0.91057(19) 0.0588(9) Uani 1 1 d . . . . .
H13 H 0.717187 0.612208 0.874716 0.071 Uiso 1 1 calc R U . . .
C11 C 0.9893(3) 0.8566(4) 0.93172(17) 0.0575(9) Uani 1 1 d . . . . .
H11 H 1.027705 0.843336 0.985476 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1279(4) 0.3770(3) 0.7583(2) 0.0625(9) Uani 1 1 d . . . . .
H27A H 0.131348 0.448955 0.790071 0.094 Uiso 1 1 calc R U . . .
H27B H 0.171659 0.324485 0.793511 0.094 Uiso 1 1 calc R U . . .
H27C H 0.025419 0.336045 0.730778 0.094 Uiso 1 1 calc R U . . .
C26 C 0.1849(4) 0.3009(3) 0.6374(2) 0.0607(9) Uani 1 1 d . . . . .
H26A H 0.079775 0.274873 0.609529 0.091 Uiso 1 1 calc R U . . .
H26B H 0.214121 0.236931 0.666576 0.091 Uiso 1 1 calc R U . . .
H26C H 0.241679 0.320891 0.598498 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7836(5) 1.0400(3) 0.6822(2) 0.0712(10) Uani 1 1 d . . . . .
H18A H 0.709285 1.039909 0.710929 0.107 Uiso 1 1 calc R U . . .
H18B H 0.743230 1.049199 0.625914 0.107 Uiso 1 1 calc R U . . .
H18C H 0.870712 1.106061 0.705623 0.107 Uiso 1 1 calc R U . . .
C32 C 0.4312(4) 0.8654(3) 0.93300(19) 0.0466(9) Uani 0.848(5) 1 d . . P A 1
H32A H 0.422607 0.942236 0.914821 0.070 Uiso 0.848(5) 1 calc R U P A 1
H32B H 0.533715 0.871935 0.961713 0.070 Uiso 0.848(5) 1 calc R U P A 1
H32C H 0.368360 0.841960 0.968645 0.070 Uiso 0.848(5) 1 calc R U P A 1
C17 C 0.9407(4) 0.9211(4) 0.6442(2) 0.0697(10) Uani 1 1 d . . . . .
H17A H 1.031185 0.983106 0.669632 0.105 Uiso 1 1 calc R U . . .
H17B H 0.903296 0.935377 0.588624 0.105 Uiso 1 1 calc R U . . .
H17C H 0.961708 0.843494 0.645595 0.105 Uiso 1 1 calc R U . . .
C33 C 0.1852(3) 0.7444(3) 0.7998(2) 0.0459(8) Uani 0.848(5) 1 d . . P A 1
H33A H 0.125648 0.720445 0.836991 0.069 Uiso 0.848(5) 1 calc R U P A 1
H33B H 0.151209 0.684910 0.753218 0.069 Uiso 0.848(5) 1 calc R U P A 1
H33C H 0.175264 0.821348 0.782522 0.069 Uiso 0.848(5) 1 calc R U P A 1
C14 C 0.9149(4) 0.5663(4) 0.9045(3) 0.0817(13) Uani 1 1 d . . . . .
H14A H 0.918145 0.554723 0.849095 0.123 Uiso 1 1 calc R U . . .
H14B H 0.873759 0.489578 0.921829 0.123 Uiso 1 1 calc R U . . .
H14C H 1.014760 0.601348 0.938767 0.123 Uiso 1 1 calc R U . . .
C15 C 0.8035(4) 0.6651(5) 0.9956(2) 0.0933(16) Uani 1 1 d . . . . .
H15A H 0.901726 0.692776 1.033045 0.140 Uiso 1 1 calc R U . . .
H15B H 0.751726 0.588906 1.009260 0.140 Uiso 1 1 calc R U . . .
H15C H 0.748008 0.723472 0.998910 0.140 Uiso 1 1 calc R U . . .
P2A P 0.4506(11) 0.7660(4) 0.8789(4) 0.0340(16) Uani 0.152(5) 1 d . . P A 2
C32A C 0.598(3) 0.8594(18) 0.9567(11) 0.057(6) Uani 0.152(5) 1 d . . P A 2
H32D H 0.692000 0.848281 0.952075 0.086 Uiso 0.152(5) 1 calc R U P A 2
H32E H 0.584626 0.838379 1.008728 0.086 Uiso 0.152(5) 1 calc R U P A 2
H32F H 0.597900 0.942483 0.951778 0.086 Uiso 0.152(5) 1 calc R U P A 2
P1 P 0.50423(7) 0.82323(5) 0.76757(4) 0.03154(14) Uani 1 1 d D . . . .
C31A C 0.436(4) 0.609(4) 0.889(3) 0.0446(11) Uani 0.152(5) 1 d . . P A 2
H31A H 0.345552 0.560744 0.851197 0.067 Uiso 0.152(5) 1 calc R U P A 2
H31B H 0.434382 0.592815 0.943431 0.067 Uiso 0.152(5) 1 calc R U P A 2
H31C H 0.521117 0.588732 0.877287 0.067 Uiso 0.152(5) 1 calc R U P A 2
C31 C 0.3967(5) 0.6183(5) 0.8835(4) 0.0446(11) Uani 0.848(5) 1 d . . P A 1
H31D H 0.497428 0.629818 0.916944 0.067 Uiso 0.848(5) 1 calc R U P A 1
H31E H 0.377685 0.559750 0.837799 0.067 Uiso 0.848(5) 1 calc R U P A 1
H31F H 0.327159 0.589825 0.914860 0.067 Uiso 0.848(5) 1 calc R U P A 1
Cl2A Cl 0.4290(11) 0.7488(9) 0.2936(3) 0.0657(16) Uani 0.416(18) 1 d D . P B 4
Cl2 Cl 0.3828(7) 0.7106(5) 0.2760(3) 0.0730(9) Uani 0.584(18) 1 d D . P B 3
Cl1A Cl 0.6584(5) 0.9188(5) 0.1888(10) 0.102(3) Uani 0.416(18) 1 d D . P B 4
Cl4A Cl 0.2715(9) 0.8453(11) 0.1051(4) 0.086(2) Uani 0.416(18) 1 d D . P B 4
Cl1 Cl 0.6597(3) 0.9185(3) 0.2137(3) 0.0611(9) Uani 0.584(18) 1 d D . P B 3
Cl3A Cl 0.4662(13) 0.6301(8) 0.1098(6) 0.074(2) Uani 0.416(18) 1 d D . P B 4
Cl3 Cl 0.4771(9) 0.6479(5) 0.0983(4) 0.0675(11) Uani 0.584(18) 1 d D . P B 3
Cl4 Cl 0.2889(3) 0.8684(3) 0.1105(2) 0.0431(8) Uani 0.584(18) 1 d D . P B 3
Ga1 Ga 0.45207(3) 0.78507(3) 0.17578(2) 0.03762(11) Uani 1 1 d D . . . .
C33A C 0.282(3) 0.796(3) 0.882(2) 0.091(12) Uani 0.152(5) 1 d . . P A 2
H33D H 0.297117 0.881259 0.892300 0.137 Uiso 0.152(5) 1 calc R U P A 2
H33E H 0.247046 0.755507 0.924468 0.137 Uiso 0.152(5) 1 calc R U P A 2
H33F H 0.208443 0.766255 0.830557 0.137 Uiso 0.152(5) 1 calc R U P A 2
H1A H 0.615(4) 0.858(3) 0.829(2) 0.054(10) Uiso 0.848(5) 1 d D . P A 1
H1B H 0.368(5) 0.804(10) 0.730(6) 0.00(3) Uiso 0.152(5) 1 d 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C32 P2 C33 107.74(18) . . ?
C32 P2 P1 106.94(12) . . ?
C33 P2 P1 108.19(13) . . ?
C31 P2 C32 108.3(2) . . ?
C31 P2 C33 110.9(2) . . ?
C31 P2 P1 114.50(18) . . ?
C19 C24 C28 122.7(2) . . ?
C23 C24 C19 118.0(2) . . ?
C23 C24 C28 119.1(2) . . ?
C24 C19 C2 118.4(2) . . ?
C20 C19 C24 121.0(2) . . ?
C20 C19 C2 120.4(2) . . ?
C6 C1 P1 117.52(18) . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 P1 120.80(18) . . ?
C1 C6 C7 123.2(2) . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C7 117.9(2) . . ?
C1 C2 C19 123.8(2) . . ?
C3 C2 C19 117.5(2) . . ?
C3 C2 C1 118.6(2) . . ?
C19 C20 C25 123.6(2) . . ?
C21 C20 C19 118.1(2) . . ?
C21 C20 C25 118.3(2) . . ?
C24 C28 H28 107.4 . . ?
C24 C28 C30 113.9(2) . . ?
C24 C28 C29 109.5(2) . . ?
C30 C28 H28 107.4 . . ?
C30 C28 C29 111.0(2) . . ?
C29 C28 H28 107.4 . . ?
C8 C7 C6 118.9(2) . . ?
C12 C7 C6 120.4(2) . . ?
C12 C7 C8 120.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C8 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C18 C16 C8 112.4(3) . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C8 110.8(2) . . ?
C17 C16 C18 110.5(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C7 C8 C16 121.7(2) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 C16 119.4(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C7 C12 C13 121.6(3) . . ?
C11 C12 C7 118.0(3) . . ?
C11 C12 C13 120.4(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C20 C25 H25 108.1 . . ?
C20 C25 C27 112.7(3) . . ?
C20 C25 C26 111.0(2) . . ?
C27 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C26 C25 C27 108.8(3) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C13 H13 107.6 . . ?
C12 C13 C14 110.4(3) . . ?
C12 C13 C15 112.2(3) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 111.1(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C32 H32A 109.5 . . ?
P2 C32 H32B 109.5 . . ?
P2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C33 H33A 109.5 . . ?
P2 C33 H33B 109.5 . . ?
P2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C32A P2A P1 103.9(7) . . ?
C32A P2A C31A 111.7(15) . . ?
C31A P2A P1 113.3(14) . . ?
C33A P2A C32A 109.4(15) . . ?
C33A P2A P1 109.2(9) . . ?
C33A P2A C31A 109.1(16) . . ?
P2A C32A H32D 109.5 . . ?
P2A C32A H32E 109.5 . . ?
P2A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
P2 P1 H1A 87.3(17) . . ?
C1 P1 P2 106.71(8) . . ?
C1 P1 P2A 104.15(15) . . ?
C1 P1 H1A 99.7(17) . . ?
C1 P1 H1B 102(5) . . ?
P2A P1 H1B 92(5) . . ?
P2A C31A H31A 109.5 . . ?
P2A C31A H31B 109.5 . . ?
P2A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
P2 C31 H31D 109.5 . . ?
P2 C31 H31E 109.5 . . ?
P2 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
Cl2A Ga1 Cl1A 108.6(2) . . ?
Cl2 Ga1 Cl4 108.95(16) . . ?
Cl4A Ga1 Cl2A 112.5(2) . . ?
Cl4A Ga1 Cl1A 109.7(2) . . ?
Cl1 Ga1 Cl2 111.88(18) . . ?
Cl1 Ga1 Cl3 107.8(2) . . ?
Cl1 Ga1 Cl4 107.79(12) . . ?
Cl3A Ga1 Cl2A 111.6(3) . . ?
Cl3A Ga1 Cl1A 106.1(3) . . ?
Cl3A Ga1 Cl4A 108.0(3) . . ?
Cl3 Ga1 Cl2 110.3(2) . . ?
Cl3 Ga1 Cl4 110.1(2) . . ?
P2A C33A H33D 109.5 . . ?
P2A C33A H33E 109.5 . . ?
P2A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
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
P2 C32 1.792(3) . ?
P2 C33 1.794(4) . ?
P2 P1 2.1692(10) . ?
P2 C31 1.787(5) . ?
C24 C19 1.413(3) . ?
C24 C28 1.519(4) . ?
C24 C23 1.392(4) . ?
C19 C2 1.506(3) . ?
C19 C20 1.411(4) . ?
C1 C6 1.412(3) . ?
C1 C2 1.408(3) . ?
C1 P1 1.845(2) . ?
C6 C7 1.502(3) . ?
C6 C5 1.394(4) . ?
C2 C3 1.393(4) . ?
C20 C21 1.393(4) . ?
C20 C25 1.522(4) . ?
C28 H28 1.0000 . ?
C28 C30 1.530(4) . ?
C28 C29 1.533(4) . ?
C7 C8 1.409(4) . ?
C7 C12 1.407(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(4) . ?
C16 H16 1.0000 . ?
C16 C8 1.524(4) . ?
C16 C18 1.523(4) . ?
C16 C17 1.518(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C8 C9 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.378(4) . ?
C12 C13 1.517(4) . ?
C12 C11 1.397(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(5) . ?
C4 H4 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22 0.9500 . ?
C25 H25 1.0000 . ?
C25 C27 1.539(4) . ?
C25 C26 1.537(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.541(5) . ?
C13 C15 1.532(5) . ?
C11 H11 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
P2A C32A 1.79(2) . ?
P2A P1 2.219(5) . ?
P2A C31A 1.83(4) . ?
P2A C33A 1.78(2) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
P1 H1A 1.29(4) . ?
P1 H1B 1.28(4) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
Cl2A Ga1 2.1680(10) . ?
Cl2 Ga1 2.1646(9) . ?
Cl1A Ga1 2.174(3) . ?
Cl4A Ga1 2.166(3) . ?
Cl1 Ga1 2.156(2) . ?
Cl3A Ga1 2.165(5) . ?
Cl3 Ga1 2.162(3) . ?
Cl4 Ga1 2.170(2) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
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
C24 C19 C2 C1 72.8(3) . . . . ?
C24 C19 C2 C3 -104.2(3) . . . . ?
C24 C19 C20 C21 -0.9(4) . . . . ?
C24 C19 C20 C25 176.1(2) . . . . ?
C24 C23 C22 C21 0.7(4) . . . . ?
C19 C24 C28 C30 -143.8(3) . . . . ?
C19 C24 C28 C29 91.3(3) . . . . ?
C19 C24 C23 C22 -1.8(4) . . . . ?
C19 C2 C3 C4 177.0(3) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C19 C20 C25 C27 135.6(3) . . . . ?
C19 C20 C25 C26 -102.0(3) . . . . ?
C1 C6 C7 C8 -83.8(3) . . . . ?
C1 C6 C7 C12 98.4(3) . . . . ?
C1 C6 C5 C4 1.8(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C6 C1 C2 C19 -176.1(2) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C6 C1 P1 P2 -115.96(17) . . . . ?
C6 C1 P1 P2A -95.1(3) . . . . ?
C6 C7 C8 C16 -0.4(4) . . . . ?
C6 C7 C8 C9 -178.6(2) . . . . ?
C6 C7 C12 C13 -0.2(4) . . . . ?
C6 C7 C12 C11 178.7(2) . . . . ?
C6 C5 C4 C3 -1.0(4) . . . . ?
C2 C19 C20 C21 -176.1(2) . . . . ?
C2 C19 C20 C25 0.9(4) . . . . ?
C2 C1 C6 C7 173.2(2) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
C2 C1 P1 P2 77.61(19) . . . . ?
C2 C1 P1 P2A 98.5(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C20 C19 C2 C1 -111.9(3) . . . . ?
C20 C19 C2 C3 71.1(3) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C28 C24 C19 C2 2.7(4) . . . . ?
C28 C24 C19 C20 -172.5(2) . . . . ?
C28 C24 C23 C22 172.8(3) . . . . ?
C7 C6 C5 C4 -173.4(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C7 C12 C13 C14 95.1(3) . . . . ?
C7 C12 C13 C15 -140.4(3) . . . . ?
C7 C12 C11 C10 -0.6(4) . . . . ?
C5 C6 C7 C8 91.2(3) . . . . ?
C5 C6 C7 C12 -86.6(3) . . . . ?
C16 C8 C9 C10 -178.0(3) . . . . ?
C21 C20 C25 C27 -47.3(3) . . . . ?
C21 C20 C25 C26 75.0(3) . . . . ?
C8 C7 C12 C13 -177.9(3) . . . . ?
C8 C7 C12 C11 1.0(4) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C23 C24 C19 C2 177.2(2) . . . . ?
C23 C24 C19 C20 2.0(4) . . . . ?
C23 C24 C28 C30 41.8(3) . . . . ?
C23 C24 C28 C29 -83.1(3) . . . . ?
C12 C7 C8 C16 177.3(2) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C25 C20 C21 C22 -177.5(3) . . . . ?
C13 C12 C11 C10 178.3(3) . . . . ?
C11 C12 C13 C14 -83.8(4) . . . . ?
C11 C12 C13 C15 40.7(4) . . . . ?
C18 C16 C8 C7 128.4(3) . . . . ?
C18 C16 C8 C9 -53.5(4) . . . . ?
C17 C16 C8 C7 -107.4(3) . . . . ?
C17 C16 C8 C9 70.7(3) . . . . ?
P1 C1 C6 C7 6.7(3) . . . . ?
P1 C1 C6 C5 -168.23(18) . . . . ?
P1 C1 C2 C19 -10.0(3) . . . . ?
P1 C1 C2 C3 166.97(19) . . . . ?
