# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AX2265_DipTerPgaCpStar_Cmpd1a
_database_code_depnum_ccdc_archive 'CCDC 2216822'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H52 P Ga'
_chemical_formula_sum            'C40 H52 Ga P'
_chemical_formula_weight         633.50

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'
P P 0.2955 0.4335 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   10.1214(2)
_cell_length_b                   22.1032(5)
_cell_length_c                   16.8012(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.0450(10)
_cell_angle_gamma                90
_cell_volume                     3612.27(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7803
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      66.59

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39411
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.390
_diffrn_reflns_theta_max         65.974
_diffrn_reflns_theta_full        65.974
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6280
_reflns_number_gt                5377
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine. 
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+0.5304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6280
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.22695(2) 0.37185(2) 0.64014(2) 0.03229(9) Uani 1 1 d . . . . .
P1 P 0.29866(5) 0.27754(2) 0.63826(3) 0.03448(12) Uani 1 1 d . . . . .
C6 C 0.37930(17) 0.29151(7) 0.81902(10) 0.0252(3) Uani 1 1 d . . . . .
C2 C 0.41341(17) 0.19545(7) 0.75823(10) 0.0252(3) Uani 1 1 d . . . . .
C7 C 0.40558(17) 0.15586(7) 0.68475(10) 0.0246(3) Uani 1 1 d . . . . .
C19 C 0.33425(18) 0.35625(7) 0.81689(9) 0.0255(3) Uani 1 1 d . . . . .
C12 C 0.51755(17) 0.15451(7) 0.65036(10) 0.0249(3) Uani 1 1 d . . . . .
C3 C 0.47097(18) 0.17241(7) 0.83703(11) 0.0292(3) Uani 1 1 d . . . . .
H3 H 0.5023 0.1317 0.8432 0.035 Uiso 1 1 calc R U . . .
C16 C 0.64234(18) 0.19477(8) 0.68448(11) 0.0288(3) Uani 1 1 d . . . . .
H16 H 0.6145 0.2276 0.7176 0.035 Uiso 1 1 calc R U . . .
C31 C 0.02278(19) 0.38476(8) 0.52348(11) 0.0324(4) Uani 1 1 d . . . . .
C21 C 0.17134(19) 0.43135(8) 0.83438(11) 0.0307(3) Uani 1 1 d . . . . .
H21 H 0.0840 0.4415 0.8413 0.037 Uiso 1 1 calc R U . . .
C20 C 0.20492(18) 0.37052(7) 0.82772(10) 0.0266(3) Uani 1 1 d . . . . .
C11 C 0.51337(18) 0.11537(8) 0.58481(10) 0.0278(3) Uani 1 1 d . . . . .
H11 H 0.5889 0.1139 0.5616 0.033 Uiso 1 1 calc R U . . .
C5 C 0.43713(18) 0.26690(8) 0.89727(10) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.4448 0.2912 0.9449 0.036 Uiso 1 1 calc R U . . .
C24 C 0.42716(18) 0.40304(8) 0.81096(10) 0.0291(3) Uani 1 1 d . . . . .
C8 C 0.28991(18) 0.11927(7) 0.65177(10) 0.0269(3) Uani 1 1 d . . . . .
C33 C 0.2281(2) 0.42738(8) 0.51937(11) 0.0342(4) Uani 1 1 d . . . . .
C9 C 0.28988(18) 0.08081(8) 0.58588(11) 0.0306(4) Uani 1 1 d . . . . .
H9 H 0.2123 0.0557 0.5633 0.037 Uiso 1 1 calc R U . . .
C10 C 0.40038(19) 0.07856(8) 0.55299(10) 0.0301(3) Uani 1 1 d . . . . .
H10 H 0.3990 0.0518 0.5085 0.036 Uiso 1 1 calc R U . . .
C1 C 0.36608(17) 0.25653(7) 0.74698(10) 0.0257(3) Uani 1 1 d . . . . .
C22 C 0.2630(2) 0.47680(8) 0.83105(11) 0.0342(4) Uani 1 1 d . . . . .
H22 H 0.2393 0.5178 0.8371 0.041 Uiso 1 1 calc R U . . .
C4 C 0.48364(19) 0.20764(8) 0.90700(10) 0.0318(4) Uani 1 1 d . . . . .
H4 H 0.5235 0.1915 0.9607 0.038 Uiso 1 1 calc R U . . .
C32 C 0.13152(19) 0.38217(8) 0.48546(11) 0.0310(4) Uani 1 1 d . . . . .
C23 C 0.3893(2) 0.46296(8) 0.81892(11) 0.0328(4) Uani 1 1 d . . . . .
H23 H 0.4511 0.4947 0.8160 0.039 Uiso 1 1 calc R U . . .
C35 C 0.0510(2) 0.43230(9) 0.58253(11) 0.0371(4) Uani 1 1 d . . . . .
C13 C 0.1650(2) 0.12208(9) 0.68554(12) 0.0347(4) Uani 1 1 d . . . . .
H13 H 0.1794 0.1565 0.7257 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5679(2) 0.38841(9) 0.80065(12) 0.0361(4) Uani 1 1 d . . . . .
H28 H 0.5668 0.3454 0.7820 0.043 Uiso 1 1 calc R U . . .
C25 C 0.10291(19) 0.32194(8) 0.83502(11) 0.0316(4) Uani 1 1 d . . . . .
H25 H 0.1440 0.2817 0.8288 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0769(2) 0.32390(9) 0.92039(13) 0.0398(4) Uani 1 1 d . . . . .
H27A H 0.1632 0.3165 0.9632 0.060 Uiso 1 1 calc R U . . .
H27B H 0.0098 0.2927 0.9236 0.060 Uiso 1 1 calc R U . . .
H27C H 0.0408 0.3638 0.9291 0.060 Uiso 1 1 calc R U . . .
C34 C 0.1821(2) 0.45887(8) 0.58133(12) 0.0381(4) Uani 1 1 d . . . . .
C17 C 0.7588(2) 0.15899(9) 0.74318(12) 0.0370(4) Uani 1 1 d . . . . .
H17A H 0.7272 0.1429 0.7890 0.056 Uiso 1 1 calc R U . . .
H17B H 0.8378 0.1857 0.7651 0.056 Uiso 1 1 calc R U . . .
H17C H 0.7861 0.1255 0.7129 0.056 Uiso 1 1 calc R U . . .
C26 C -0.0330(2) 0.32763(11) 0.76697(14) 0.0476(5) Uani 1 1 d . . . . .
H26A H -0.0723 0.3679 0.7695 0.071 Uiso 1 1 calc R U . . .
H26B H -0.0974 0.2967 0.7751 0.071 Uiso 1 1 calc R U . . .
H26C H -0.0163 0.3220 0.7127 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6914(2) 0.22504(11) 0.61603(13) 0.0464(5) Uani 1 1 d . . . . .
H18A H 0.7224 0.1940 0.5836 0.070 Uiso 1 1 calc R U . . .
H18B H 0.7677 0.2525 0.6408 0.070 Uiso 1 1 calc R U . . .
H18C H 0.6155 0.2480 0.5798 0.070 Uiso 1 1 calc R U . . .
C37 C 0.1449(2) 0.33588(9) 0.42301(12) 0.0403(4) Uani 1 1 d . . . . .
H37A H 0.1945 0.3535 0.3861 0.060 Uiso 1 1 calc R U . . .
H37B H 0.0531 0.3231 0.3904 0.060 Uiso 1 1 calc R U . . .
H37C H 0.1956 0.3008 0.4516 0.060 Uiso 1 1 calc R U . . .
C36 C -0.0940(2) 0.34073(10) 0.50791(14) 0.0450(5) Uani 1 1 d . . . . .
H36A H -0.1367 0.3372 0.4482 0.067 Uiso 1 1 calc R U . . .
H36B H -0.1624 0.3551 0.5350 0.067 Uiso 1 1 calc R U . . .
H36C H -0.0594 0.3011 0.5304 0.067 Uiso 1 1 calc R U . . .
C15 C 0.1499(3) 0.06461(10) 0.73236(16) 0.0500(5) Uani 1 1 d . . . . .
H15A H 0.1380 0.0299 0.6948 0.075 Uiso 1 1 calc R U . . .
H15B H 0.0695 0.0683 0.7538 0.075 Uiso 1 1 calc R U . . .
H15C H 0.2326 0.0588 0.7786 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6041(2) 0.42828(14) 0.73570(17) 0.0578(6) Uani 1 1 d . . . . .
H29A H 0.6136 0.4703 0.7549 0.087 Uiso 1 1 calc R U . . .
H29B H 0.5310 0.4256 0.6836 0.087 Uiso 1 1 calc R U . . .
H29C H 0.6910 0.4145 0.7269 0.087 Uiso 1 1 calc R U . . .
C38 C 0.3574(2) 0.44027(11) 0.49551(15) 0.0488(5) Uani 1 1 d . . . . .
H38A H 0.4102 0.4028 0.4981 0.073 Uiso 1 1 calc R U . . .
H38B H 0.4126 0.4700 0.5338 0.073 Uiso 1 1 calc R U . . .
H38C H 0.3340 0.4564 0.4390 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2371(3) 0.51852(9) 0.61970(15) 0.0579(7) Uani 1 1 d . . . . .
H39A H 0.3378 0.5178 0.6350 0.087 Uiso 1 1 calc R U . . .
H39B H 0.2062 0.5254 0.6693 0.087 Uiso 1 1 calc R U . . .
H39C H 0.2031 0.5511 0.5798 0.087 Uiso 1 1 calc R U . . .
C40 C -0.0455(3) 0.45873(12) 0.62664(14) 0.0553(6) Uani 1 1 d . . . . .
H40A H -0.0876 0.4955 0.5979 0.083 Uiso 1 1 calc R U . . .
H40B H 0.0055 0.4688 0.6837 0.083 Uiso 1 1 calc R U . . .
H40C H -0.1174 0.4292 0.6272 0.083 Uiso 1 1 calc R U . . .
C30 C 0.6768(2) 0.39424(13) 0.88396(15) 0.0546(6) Uani 1 1 d . . . . .
H30A H 0.6762 0.4356 0.9050 0.082 Uiso 1 1 calc R U . . .
H30B H 0.7676 0.3853 0.8767 0.082 Uiso 1 1 calc R U . . .
H30C H 0.6565 0.3656 0.9235 0.082 Uiso 1 1 calc R U . . .
C14 C 0.0333(2) 0.13474(16) 0.61722(17) 0.0648(8) Uani 1 1 d . . . . .
H14A H 0.0441 0.1721 0.5883 0.097 Uiso 1 1 calc R U . . .
H14B H -0.0436 0.1392 0.6417 0.097 Uiso 1 1 calc R U . . .
H14C H 0.0147 0.1010 0.5778 0.097 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C34 2.1526(18) . ?
Ga1 P1 2.2104(5) . ?
Ga1 C35 2.2229(18) . ?
Ga1 C33 2.3742(18) . ?
Ga1 C31 2.4402(18) . ?
Ga1 C32 2.5202(17) . ?
P1 C1 1.8244(16) . ?
C6 C5 1.393(2) . ?
C6 C1 1.411(2) . ?
C6 C19 1.499(2) . ?
C2 C3 1.388(2) . ?
C2 C1 1.428(2) . ?
C2 C7 1.497(2) . ?
C7 C8 1.405(3) . ?
C7 C12 1.407(2) . ?
C19 C20 1.406(3) . ?
C19 C24 1.420(3) . ?
C12 C11 1.392(2) . ?
C12 C16 1.522(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C16 C18 1.527(3) . ?
C16 C17 1.531(2) . ?
C16 H16 1.0000 . ?
C31 C32 1.418(3) . ?
C31 C35 1.419(3) . ?
C31 C36 1.498(3) . ?
C21 C22 1.379(3) . ?
C21 C20 1.399(2) . ?
C21 H21 0.9500 . ?
C20 C25 1.518(2) . ?
C11 C10 1.385(3) . ?
C11 H11 0.9500 . ?
C5 C4 1.386(3) . ?
C5 H5 0.9500 . ?
C24 C23 1.395(3) . ?
C24 C28 1.516(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.523(2) . ?
C33 C32 1.404(3) . ?
C33 C34 1.432(3) . ?
C33 C38 1.499(3) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C4 H4 0.9500 . ?
C32 C37 1.498(3) . ?
C23 H23 0.9500 . ?
C35 C34 1.457(3) . ?
C35 C40 1.498(3) . ?
C13 C15 1.524(3) . ?
C13 C14 1.526(3) . ?
C13 H13 1.0000 . ?
C28 C29 1.524(3) . ?
C28 C30 1.529(3) . ?
C28 H28 1.0000 . ?
C25 C27 1.529(3) . ?
C25 C26 1.532(3) . ?
C25 H25 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 C39 1.505(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
C34 Ga1 P1 149.82(6) . . ?
C34 Ga1 C35 38.85(8) . . ?
P1 Ga1 C35 141.94(6) . . ?
C34 Ga1 C33 36.48(7) . . ?
P1 Ga1 C33 113.34(5) . . ?
C35 Ga1 C33 60.63(7) . . ?
C34 Ga1 C31 60.17(7) . . ?
P1 Ga1 C31 107.90(5) . . ?
C35 Ga1 C31 35.04(7) . . ?
C33 Ga1 C31 57.04(7) . . ?
C34 Ga1 C32 58.24(7) . . ?
P1 Ga1 C32 95.99(4) . . ?
C35 Ga1 C32 57.59(6) . . ?
C33 Ga1 C32 33.16(6) . . ?
C31 Ga1 C32 33.18(6) . . ?
C1 P1 Ga1 105.02(5) . . ?
C5 C6 C1 120.72(15) . . ?
C5 C6 C19 116.15(14) . . ?
C1 C6 C19 123.12(14) . . ?
C3 C2 C1 120.69(15) . . ?
C3 C2 C7 119.00(14) . . ?
C1 C2 C7 120.28(14) . . ?
C8 C7 C12 120.25(15) . . ?
C8 C7 C2 120.67(15) . . ?
C12 C7 C2 119.06(15) . . ?
C20 C19 C24 120.26(15) . . ?
C20 C19 C6 119.92(15) . . ?
C24 C19 C6 119.60(15) . . ?
C11 C12 C7 119.08(15) . . ?
C11 C12 C16 120.14(15) . . ?
C7 C12 C16 120.78(15) . . ?
C4 C3 C2 121.27(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C12 C16 C18 112.41(15) . . ?
C12 C16 C17 110.60(14) . . ?
C18 C16 C17 111.01(16) . . ?
C12 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C32 C31 C35 108.28(18) . . ?
C32 C31 C36 124.65(18) . . ?
C35 C31 C36 126.87(19) . . ?
C32 C31 Ga1 76.51(10) . . ?
C35 C31 Ga1 64.08(10) . . ?
C36 C31 Ga1 121.11(12) . . ?
C22 C21 C20 121.07(17) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C20 C19 118.77(16) . . ?
C21 C20 C25 119.19(16) . . ?
C19 C20 C25 122.00(15) . . ?
C10 C11 C12 120.79(16) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C4 C5 C6 121.37(15) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C23 C24 C19 118.68(16) . . ?
C23 C24 C28 120.33(16) . . ?
C19 C24 C28 120.92(16) . . ?
C9 C8 C7 118.75(16) . . ?
C9 C8 C13 120.14(16) . . ?
C7 C8 C13 121.11(16) . . ?
C32 C33 C34 108.16(18) . . ?
C32 C33 C38 126.04(18) . . ?
C34 C33 C38 125.80(19) . . ?
C32 C33 Ga1 79.15(10) . . ?
C34 C33 Ga1 63.31(10) . . ?
C38 C33 Ga1 122.53(13) . . ?
C10 C9 C8 121.17(16) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.93(16) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C6 C1 C2 117.12(15) . . ?
C6 C1 P1 129.78(12) . . ?
C2 C1 P1 113.09(12) . . ?
C21 C22 C23 120.27(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C5 C4 C3 118.82(15) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C33 C32 C31 109.16(17) . . ?
C33 C32 C37 125.67(18) . . ?
C31 C32 C37 125.06(18) . . ?
C33 C32 Ga1 67.70(10) . . ?
C31 C32 Ga1 70.31(10) . . ?
C37 C32 Ga1 125.26(12) . . ?
C22 C23 C24 120.90(16) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C31 C35 C34 107.27(17) . . ?
C31 C35 C40 127.0(2) . . ?
C34 C35 C40 124.8(2) . . ?
C31 C35 Ga1 80.88(10) . . ?
C34 C35 Ga1 67.97(10) . . ?
C40 C35 Ga1 124.91(13) . . ?
C8 C13 C15 111.74(16) . . ?
C8 C13 C14 111.72(16) . . ?
C15 C13 C14 110.5(2) . . ?
C8 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C24 C28 C29 112.20(17) . . ?
C24 C28 C30 109.87(16) . . ?
C29 C28 C30 110.57(19) . . ?
C24 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C20 C25 C27 110.69(15) . . ?
C20 C25 C26 111.85(15) . . ?
C27 C25 C26 110.22(17) . . ?
C20 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C34 C35 107.11(17) . . ?
C33 C34 C39 125.5(2) . . ?
C35 C34 C39 125.3(2) . . ?
C33 C34 Ga1 80.21(10) . . ?
C35 C34 Ga1 73.18(10) . . ?
C39 C34 Ga1 125.46(13) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
C3 C2 C7 C8 90.2(2) . . . . ?
C1 C2 C7 C8 -91.74(19) . . . . ?
C3 C2 C7 C12 -88.1(2) . . . . ?
C1 C2 C7 C12 89.97(19) . . . . ?
C5 C6 C19 C20 -83.3(2) . . . . ?
C1 C6 C19 C20 97.15(19) . . . . ?
C5 C6 C19 C24 91.41(19) . . . . ?
C1 C6 C19 C24 -88.2(2) . . . . ?
C8 C7 C12 C11 -1.6(2) . . . . ?
C2 C7 C12 C11 176.66(14) . . . . ?
C8 C7 C12 C16 178.88(14) . . . . ?
C2 C7 C12 C16 -2.8(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C7 C2 C3 C4 178.44(16) . . . . ?
C11 C12 C16 C18 44.6(2) . . . . ?
C7 C12 C16 C18 -135.96(17) . . . . ?
C11 C12 C16 C17 -80.15(19) . . . . ?
C7 C12 C16 C17 99.33(18) . . . . ?
C22 C21 C20 C19 -0.4(3) . . . . ?
C22 C21 C20 C25 177.68(16) . . . . ?
C24 C19 C20 C21 -1.4(2) . . . . ?
C6 C19 C20 C21 173.21(15) . . . . ?
C24 C19 C20 C25 -179.52(15) . . . . ?
C6 C19 C20 C25 -4.9(2) . . . . ?
C7 C12 C11 C10 0.6(2) . . . . ?
C16 C12 C11 C10 -179.86(15) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C19 C6 C5 C4 -179.45(16) . . . . ?
C20 C19 C24 C23 2.2(2) . . . . ?
C6 C19 C24 C23 -172.52(15) . . . . ?
C20 C19 C24 C28 179.02(15) . . . . ?
C6 C19 C24 C28 4.3(2) . . . . ?
C12 C7 C8 C9 1.5(2) . . . . ?
C2 C7 C8 C9 -176.82(15) . . . . ?
C12 C7 C8 C13 -177.25(15) . . . . ?
C2 C7 C8 C13 4.5(2) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C13 C8 C9 C10 178.44(16) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C12 C11 C10 C9 0.5(3) . . . . ?
C5 C6 C1 C2 0.4(2) . . . . ?
C19 C6 C1 C2 179.96(15) . . . . ?
C5 C6 C1 P1 -178.52(14) . . . . ?
C19 C6 C1 P1 1.0(3) . . . . ?
C3 C2 C1 C6 -0.6(2) . . . . ?
C7 C2 C1 C6 -178.72(15) . . . . ?
C3 C2 C1 P1 178.46(14) . . . . ?
C7 C2 C1 P1 0.4(2) . . . . ?
Ga1 P1 C1 C6 -3.12(17) . . . . ?
Ga1 P1 C1 C2 177.92(11) . . . . ?
C20 C21 C22 C23 1.6(3) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C34 C33 C32 C31 1.1(2) . . . . ?
C38 C33 C32 C31 -179.35(17) . . . . ?
Ga1 C33 C32 C31 58.13(12) . . . . ?
C34 C33 C32 C37 -175.30(17) . . . . ?
C38 C33 C32 C37 4.3(3) . . . . ?
Ga1 C33 C32 C37 -118.27(17) . . . . ?
C34 C33 C32 Ga1 -57.03(12) . . . . ?
C38 C33 C32 Ga1 122.52(19) . . . . ?
C35 C31 C32 C33 -0.10(19) . . . . ?
C36 C31 C32 C33 -175.25(17) . . . . ?
Ga1 C31 C32 C33 -56.56(12) . . . . ?
C35 C31 C32 C37 176.32(17) . . . . ?
C36 C31 C32 C37 1.2(3) . . . . ?
Ga1 C31 C32 C37 119.86(17) . . . . ?
C35 C31 C32 Ga1 56.46(11) . . . . ?
C36 C31 C32 Ga1 -118.69(17) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C19 C24 C23 C22 -1.0(3) . . . . ?
C28 C24 C23 C22 -177.88(16) . . . . ?
C32 C31 C35 C34 -0.90(19) . . . . ?
C36 C31 C35 C34 174.11(17) . . . . ?
Ga1 C31 C35 C34 63.40(11) . . . . ?
C32 C31 C35 C40 168.47(18) . . . . ?
C36 C31 C35 C40 -16.5(3) . . . . ?
Ga1 C31 C35 C40 -127.2(2) . . . . ?
C32 C31 C35 Ga1 -64.30(12) . . . . ?
C36 C31 C35 Ga1 110.71(18) . . . . ?
C9 C8 C13 C15 71.0(2) . . . . ?
C7 C8 C13 C15 -110.4(2) . . . . ?
C9 C8 C13 C14 -53.4(3) . . . . ?
C7 C8 C13 C14 125.3(2) . . . . ?
C23 C24 C28 C29 -47.1(3) . . . . ?
C19 C24 C28 C29 136.1(2) . . . . ?
C23 C24 C28 C30 76.3(2) . . . . ?
C19 C24 C28 C30 -100.5(2) . . . . ?
C21 C20 C25 C27 -62.0(2) . . . . ?
C19 C20 C25 C27 116.06(18) . . . . ?
C21 C20 C25 C26 61.3(2) . . . . ?
C19 C20 C25 C26 -120.61(18) . . . . ?
C32 C33 C34 C35 -1.63(19) . . . . ?
C38 C33 C34 C35 178.82(17) . . . . ?
Ga1 C33 C34 C35 -68.88(12) . . . . ?
C32 C33 C34 C39 -165.87(18) . . . . ?
C38 C33 C34 C39 14.6(3) . . . . ?
Ga1 C33 C34 C39 126.9(2) . . . . ?
C32 C33 C34 Ga1 67.25(13) . . . . ?
C38 C33 C34 Ga1 -112.31(18) . . . . ?
C31 C35 C34 C33 1.55(19) . . . . ?
C40 C35 C34 C33 -168.12(17) . . . . ?
Ga1 C35 C34 C33 73.80(12) . . . . ?
C31 C35 C34 C39 165.85(17) . . . . ?
C40 C35 C34 C39 -3.8(3) . . . . ?
Ga1 C35 C34 C39 -121.90(19) . . . . ?
C31 C35 C34 Ga1 -72.25(12) . . . . ?
C40 C35 C34 Ga1 118.08(18) . . . . ?

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.051


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ax2276_cu_TipTerPGaCpStar_Cmpd1b
_database_code_depnum_ccdc_archive 'CCDC 2216823'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H64 Ga P'
_chemical_formula_sum            'C46 H64 Ga P'
_chemical_formula_weight         717.66
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6093(2)
_cell_length_b                   12.7651(2)
_cell_length_c                   20.7583(3)
_cell_angle_alpha                80.8620(10)
_cell_angle_beta                 81.8580(10)
_cell_angle_gamma                65.9260(10)
_cell_volume                     2524.95(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      66.74
_cell_measurement_theta_min      4.17
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'APEX2, SADABS was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32338
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.745
_diffrn_reflns_theta_max         66.745
_diffrn_reflns_theta_min         3.816
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8147
_reflns_number_total             8929
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8929
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.046
_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)+(0.0619P)²+1.2453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          ?
_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
 C29A-C28A = C30A-C28A = C29-C28 = C28-C30
 1.52 with sigma of 0.01
 C29A-C28A = C29-C28 = C28-C30 = C30A-C28A
 1.52 with sigma of 0.01
 C29A-C28A = C29-C28 = C30A-C28A = C28-C30
 1.52 with sigma of 0.001
 C35A-C34A = C36-C34
 1.52 with sigma of 0.001
 C31A-C32A
 1.52 with sigma of 0.002
 C31-C33 = C32-C31
 1.52 with sigma of 0.002
 C27-C34 \\sim C34A-C27A
 with sigma of 0.01
 C28-C23 \\sim C28A-C23
 with sigma of 0.01
 C25A-C31A \\sim C31-C25
 with sigma of 0.01
3. Restrained planarity
 C28A, C31A, C34A, C22, C27A, C26A, C25A, C24A, C23
 with sigma of 0.01
 C23, C24, C25, C27, C22, C26
 with sigma of 0.1
 C23, C24, C25, C26, C27, C22
 with sigma of 0.001
 C28, C23, C24, C25, C26, C27, C22, C31
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C27 \\sim C24 \\sim C24A \\sim C25A \\sim C25 \\sim C26 \\sim C26A \\sim C23
\\sim C22: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C27A \\sim C25A
\\sim C24A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
Uanis(C25A) = Uanis(C25)
Uanis(C23) = Uanis(C28) = Uanis(C28A)
5. Rigid body (RIGU) restrains
 C22, C23, C24, C24A, C25, C25A, C26, C26A, C27, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C27A)=Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(C24A)=Sof(H24A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C36A)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C34A)=Sof(H34A)=Sof(C31A)=
 Sof(H31A)=1-FVAR(1)
 Sof(C27)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(C24)=Sof(H24)=Sof(C34)=Sof(H34)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C31)=Sof(H31)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C19(H19), C13(H13), C16(H16), C28A(H28A), C34(H34), C31(H31), C34A(H34A),
 C31A(H31A), C28(H28)
7.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C26(H26), C24(H24), C26A(H26A), C24A(H24A), C11(H11), C5(H5), C3(H3),
 C4(H4)
7.c Fitted hexagon refined as free rotating group:
 C22(C27,C26,C25,C24,C23)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C44(H44A,H44B,
 H44C), C18(H18A,H18B,H18C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C20(H20A,
 H20B,H20C), C17(H17A,H17B,H17C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C33(H33A,H33B,
 H33C), C29A(H29A,H29B,H29C), C33A(H33D,H33E,H33F), C32A(H32A,H32B,H32C),
 C32(H32D,H32E,H32F), C36A(H36D,H36E,H36F), C35A(H35D,H35E,H35F), C30A(H30D,
 H30E,H30F), C29(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.34833(2) 0.59191(2) 0.81431(2) 0.03170(8) Uani 1 1 d . . . . .
P1 P 0.49242(5) 0.40757(4) 0.82457(2) 0.03230(12) Uani 1 1 d . . . . .
C12 C 0.54960(17) 0.66788(15) 0.71330(8) 0.0249(3) Uani 1 1 d . . . . .
C7 C 0.49947(17) 0.59550(14) 0.68927(8) 0.0234(3) Uani 1 1 d . . . . .
C10 C 0.36482(18) 0.83741(14) 0.66482(8) 0.0261(3) Uani 1 1 d . . . . .
C8 C 0.37751(17) 0.64508(14) 0.65659(8) 0.0243(3) Uani 1 1 d . . . . .
C9 C 0.31277(17) 0.76513(15) 0.64464(8) 0.0260(3) Uani 1 1 d . . . . .
H9 H 0.230999 0.798329 0.622135 0.031 Uiso 1 1 calc R U . . .
C2 C 0.58788(17) 0.46931(15) 0.69050(9) 0.0259(3) Uani 1 1 d . . . . .
C38 C 0.13606(19) 0.71543(17) 0.83478(10) 0.0341(4) Uani 1 1 d . . . . .
C22 C 0.72658(13) 0.18664(11) 0.80140(7) 0.0326(3) Uani 1 1 d G U . . .
C27 C 0.67054(19) 0.10361(17) 0.81017(12) 0.0339(4) Uani 0.490(5) 1 d DG U P A
1
C26 C 0.7083(3) 0.01489(19) 0.86114(16) 0.0352(4) Uani 0.490(5) 1 d G U P A 1
H26 H 0.670043 -0.041858 0.867129 0.042 Uiso 0.490(5) 1 calc R U P A 1
C25 C 0.8022(3) 0.00920(19) 0.90335(13) 0.0375(3) Uani 0.490(5) 1 d DG U P A 1
C24 C 0.8582(2) 0.09222(17) 0.89459(8) 0.0372(4) Uani 0.490(5) 1 d G U P A 1
H24 H 0.922360 0.088332 0.923437 0.045 Uiso 0.490(5) 1 calc R U P A 1
C23 C 0.82042(11) 0.18094(11) 0.84361(7) 0.0339(3) Uani 1 1 d DG U . A .
C27A C 0.6516(3) 0.1135(3) 0.8170(2) 0.0340(4) Uani 0.510(5) 1 d D U P A 2
C26A C 0.6748(4) 0.0374(3) 0.8752(2) 0.0363(9) Uani 0.510(5) 1 d . U P A 2
H26A H 0.624523 -0.010807 0.885155 0.044 Uiso 0.510(5) 1 calc R U P A 2
C25A C 0.7679(4) 0.0287(3) 0.91928(19) 0.0375(3) Uani 0.510(5) 1 d D U P A 2
C24A C 0.8381(3) 0.1013(3) 0.90197(18) 0.0375(4) Uani 0.510(5) 1 d . U P A 2
H24A H 0.902152 0.097970 0.930700 0.045 Uiso 0.510(5) 1 calc R U P A 2
C19 C 0.67982(18) 0.61756(16) 0.74961(9) 0.0312(4) Uani 1 1 d . . . . .
H19 H 0.697278 0.534926 0.765073 0.037 Uiso 1 1 calc R U . . .
C11 C 0.48096(18) 0.78709(15) 0.70029(8) 0.0259(3) Uani 1 1 d . . . . .
H11 H 0.514664 0.835735 0.716209 0.031 Uiso 1 1 calc R U . . .
C39 C 0.13200(19) 0.61656(17) 0.87517(10) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.59661(17) 0.38740(14) 0.74625(8) 0.0248(3) Uani 1 1 d . . . . .
C6 C 0.69936(17) 0.27361(14) 0.74207(9) 0.0283(4) Uani 1 1 d . . . . .
C13 C 0.31795(19) 0.57021(15) 0.63153(9) 0.0283(4) Uani 1 1 d . . . . .
H13 H 0.371818 0.487965 0.648222 0.034 Uiso 1 1 calc R U . . .
C5 C 0.78152(19) 0.24330(15) 0.68448(11) 0.0350(4) Uani 1 1 d . . . . .
H5 H 0.848651 0.166600 0.682682 0.042 Uiso 1 1 calc R U . . .
C16 C 0.30529(19) 0.96711(15) 0.64490(10) 0.0316(4) Uani 1 1 d . . . . .
H16 H 0.335856 1.003389 0.675581 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2331(2) 0.74925(16) 0.86116(10) 0.0344(4) Uani 1 1 d . . . . .
C3 C 0.6721(2) 0.43552(16) 0.63317(9) 0.0332(4) Uani 1 1 d . . . . .
H3 H 0.663973 0.490905 0.595851 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2822(2) 0.67013(18) 0.91743(9) 0.0354(4) Uani 1 1 d . . . . .
C14 C 0.3340(2) 0.58051(17) 0.55655(10) 0.0374(4) Uani 1 1 d . . . . .
H14A H 0.281340 0.660455 0.539036 0.056 Uiso 1 1 calc R U . . .
H14B H 0.298883 0.529308 0.541519 0.056 Uiso 1 1 calc R U . . .
H14C H 0.432164 0.558370 0.541146 0.056 Uiso 1 1 calc R U . . .
C40 C 0.2215(2) 0.58824(18) 0.92526(10) 0.0345(4) Uani 1 1 d . . . . .
C28A C 0.8974(3) 0.2597(3) 0.8253(2) 0.0339(3) Uani 0.510(5) 1 d D . P A 2
H28A H 0.847691 0.319482 0.790080 0.041 Uiso 0.510(5) 1 calc R U P A 2
C15 C 0.1659(2) 0.60062(19) 0.65632(11) 0.0405(5) Uani 1 1 d . . . . .
H15A H 0.157463 0.588261 0.704279 0.061 Uiso 1 1 calc R U . . .
H15B H 0.131308 0.551339 0.638842 0.061 Uiso 1 1 calc R U . . .
H15C H 0.111358 0.681769 0.641732 0.061 Uiso 1 1 calc R U . . .
C34 C 0.5736(9) 0.1001(12) 0.7637(5) 0.0327(16) Uani 0.490(5) 1 d D . P A 1
H34 H 0.537407 0.178631 0.738684 0.039 Uiso 0.490(5) 1 calc R U P A 1
C21 C 0.6648(2) 0.67791(19) 0.80986(10) 0.0407(5) Uani 1 1 d . . . . .
H21A H 0.659469 0.756548 0.795956 0.061 Uiso 1 1 calc R U . . .
H21B H 0.745168 0.634860 0.835276 0.061 Uiso 1 1 calc R U . . .
H21C H 0.580140 0.681045 0.837004 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7675(2) 0.32290(17) 0.62949(11) 0.0393(5) Uani 1 1 d . . . . .
H4 H 0.822334 0.300706 0.589771 0.047 Uiso 1 1 calc R U . . .
C44 C 0.0525(2) 0.5469(2) 0.86539(12) 0.0453(5) Uani 1 1 d . . . . .
H44A H 0.008422 0.576828 0.824183 0.068 Uiso 1 1 calc R U . . .
H44B H -0.018753 0.552600 0.901854 0.068 Uiso 1 1 calc R U . . .
H44C H 0.116068 0.465934 0.863778 0.068 Uiso 1 1 calc R U . . .
C18 C 0.1474(2) 1.02167(16) 0.64905(12) 0.0413(5) Uani 1 1 d . . . . .
H18A H 0.114388 0.989498 0.618397 0.062 Uiso 1 1 calc R U . . .
H18B H 0.116017 1.105392 0.637718 0.062 Uiso 1 1 calc R U . . .
H18C H 0.110456 1.005187 0.693724 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3848(3) 0.6718(2) 0.95996(12) 0.0533(6) Uani 1 1 d . . . . .
H46A H 0.438304 0.714390 0.935327 0.080 Uiso 1 1 calc R U . . .
H46B H 0.447642 0.592487 0.973373 0.080 Uiso 1 1 calc R U . . .
H46C H 0.335161 0.709758 0.998893 0.080 Uiso 1 1 calc R U . . .
C45 C 0.2542(3) 0.4829(2) 0.97420(11) 0.0461(5) Uani 1 1 d . . . . .
H45A H 0.327205 0.416884 0.954736 0.069 Uiso 1 1 calc R U . . .
H45B H 0.170834 0.466718 0.986819 0.069 Uiso 1 1 calc R U . . .
H45C H 0.286000 0.496273 1.013038 0.069 Uiso 1 1 calc R U . . .
C20 C 0.8046(2) 0.6194(3) 0.70341(13) 0.0543(6) Uani 1 1 d . . . . .
H20A H 0.813959 0.578016 0.665924 0.081 Uiso 1 1 calc R U . . .
H20B H 0.888690 0.581839 0.726770 0.081 Uiso 1 1 calc R U . . .
H20C H 0.791295 0.699535 0.687883 0.081 Uiso 1 1 calc R U . . .
C17 C 0.3663(3) 0.99257(17) 0.57640(12) 0.0479(5) Uani 1 1 d . . . . .
H17A H 0.467402 0.962607 0.575834 0.072 Uiso 1 1 calc R U . . .
H17B H 0.329593 1.076190 0.563815 0.072 Uiso 1 1 calc R U . . .
H17C H 0.341187 0.955328 0.545387 0.072 Uiso 1 1 calc R U . . .
C42 C 0.2462(3) 0.86315(18) 0.84177(12) 0.0479(5) Uani 1 1 d . . . . .
H42A H 0.333515 0.858185 0.855314 0.072 Uiso 1 1 calc R U . . .
H42B H 0.168415 0.923584 0.863217 0.072 Uiso 1 1 calc R U . . .
H42C H 0.245371 0.881942 0.794151 0.072 Uiso 1 1 calc R U . . .
C43 C 0.0382(2) 0.79083(19) 0.78454(11) 0.0458(5) Uani 1 1 d . . . . .
H43A H 0.090804 0.812681 0.745961 0.069 Uiso 1 1 calc R U . . .
H43B H -0.028498 0.860523 0.803209 0.069 Uiso 1 1 calc R U . . .
H43C H -0.011514 0.748390 0.771746 0.069 Uiso 1 1 calc R U . . .
C30 C 0.8500(16) 0.3496(9) 0.8910(5) 0.0401(18) Uani 0.490(5) 1 d D . P A 1
H30A H 0.751051 0.398741 0.890189 0.060 Uiso 0.490(5) 1 calc R U P A 1
H30B H 0.903774 0.397883 0.881347 0.060 Uiso 0.490(5) 1 calc R U P A 1
H30C H 0.868082 0.306129 0.934372 0.060 Uiso 0.490(5) 1 calc R U P A 1
C35 C 0.649(2) 0.0163(13) 0.7125(9) 0.047(2) Uani 0.490(5) 1 d . . P A 1
H35A H 0.686536 -0.062781 0.734327 0.071 Uiso 0.490(5) 1 calc R U P A 1
H35B H 0.724606 0.035513 0.688738 0.071 Uiso 0.490(5) 1 calc R U P A 1
H35C H 0.583624 0.022393 0.681671 0.071 Uiso 0.490(5) 1 calc R U P A 1
C36 C 0.4468(13) 0.0818(15) 0.7985(6) 0.047(2) Uani 0.490(5) 1 d D . P A 1
H36A H 0.383642 0.089797 0.766117 0.070 Uiso 0.490(5) 1 calc R U P A 1
H36B H 0.399468 0.139451 0.829261 0.070 Uiso 0.490(5) 1 calc R U P A 1
H36C H 0.475726 0.004206 0.822418 0.070 Uiso 0.490(5) 1 calc R U P A 1
C33 C 0.8048(7) -0.1870(4) 0.9575(3) 0.0501(14) Uani 0.490(5) 1 d D . P A 1
H33A H 0.703741 -0.161076 0.960985 0.075 Uiso 0.490(5) 1 calc R U P A 1
H33B H 0.842373 -0.245485 0.994303 0.075 Uiso 0.490(5) 1 calc R U P A 1
H33C H 0.843884 -0.220442 0.916233 0.075 Uiso 0.490(5) 1 calc R U P A 1
C29A C 1.0492(3) 0.2091(5) 0.8002(4) 0.0525(15) Uani 0.510(5) 1 d D . P A 2
H29A H 1.084909 0.270098 0.791694 0.079 Uiso 0.510(5) 1 calc R U P A 2
H29B H 1.058750 0.175595 0.759488 0.079 Uiso 0.510(5) 1 calc R U P A 2
H29C H 1.101853 0.148791 0.833033 0.079 Uiso 0.510(5) 1 calc R U P A 2
C33A C 0.8756(8) -0.1770(5) 0.9675(3) 0.0649(19) Uani 0.510(5) 1 d . . P A 2
H33D H 0.825297 -0.198336 0.939262 0.097 Uiso 0.510(5) 1 calc R U P A 2
H33E H 0.889855 -0.229123 1.008369 0.097 Uiso 0.510(5) 1 calc R U P A 2
H33F H 0.965670 -0.183223 0.944990 0.097 Uiso 0.510(5) 1 calc R U P A 2
C32A C 0.6581(5) -0.0398(7) 1.0242(3) 0.090(3) Uani 0.510(5) 1 d D . P A 2
H32A H 0.602769 0.042489 1.027354 0.135 Uiso 0.510(5) 1 calc R U P A 2
H32B H 0.678620 -0.080161 1.068186 0.135 Uiso 0.510(5) 1 calc R U P A 2
H32C H 0.606036 -0.072286 1.004038 0.135 Uiso 0.510(5) 1 calc R U P A 2
C32 C 0.7775(7) -0.0289(5) 1.0217(2) 0.0582(16) Uani 0.490(5) 1 d D . P A 1
H32D H 0.801993 0.037161 1.022204 0.087 Uiso 0.490(5) 1 calc R U P A 1
H32E H 0.811978 -0.085237 1.059734 0.087 Uiso 0.490(5) 1 calc R U P A 1
H32F H 0.676532 -0.002406 1.023548 0.087 Uiso 0.490(5) 1 calc R U P A 1
C36A C 0.4188(15) 0.1083(16) 0.8033(8) 0.072(5) Uani 0.510(5) 1 d . . P A 2
H36D H 0.444414 0.033493 0.830201 0.109 Uiso 0.510(5) 1 calc R U P A 2
H36E H 0.359435 0.112100 0.770061 0.109 Uiso 0.510(5) 1 calc R U P A 2
H36F H 0.368489 0.170400 0.831104 0.109 Uiso 0.510(5) 1 calc R U P A 2
C35A C 0.6268(17) 0.0249(12) 0.7268(8) 0.058(4) Uani 0.510(5) 1 d D . P A 2
H35D H 0.708269 0.035343 0.702995 0.087 Uiso 0.510(5) 1 calc R U P A 2
H35E H 0.565325 0.025912 0.695453 0.087 Uiso 0.510(5) 1 calc R U P A 2
H35F H 0.656449 -0.049241 0.754465 0.087 Uiso 0.510(5) 1 calc R U P A 2
C30A C 0.8752(17) 0.3218(11) 0.8853(5) 0.049(2) Uani 0.510(5) 1 d D . P A 2
H30D H 0.929002 0.267567 0.920037 0.074 Uiso 0.510(5) 1 calc R U P A 2
H30E H 0.776582 0.351925 0.900727 0.074 Uiso 0.510(5) 1 calc R U P A 2
H30F H 0.905582 0.385773 0.873813 0.074 Uiso 0.510(5) 1 calc R U P A 2
C31 C 0.8426(5) -0.0849(4) 0.9593(2) 0.0383(11) Uani 0.490(5) 1 d D . P A 1
H31 H 0.945492 -0.115187 0.960074 0.046 Uiso 0.490(5) 1 calc R U P A 1
C34A C 0.5500(6) 0.1222(10) 0.7695(5) 0.041(3) Uani 0.510(5) 1 d D . P A 2
H34A H 0.523762 0.198137 0.741497 0.050 Uiso 0.510(5) 1 calc R U P A 2
C31A C 0.7927(4) -0.0545(4) 0.9826(2) 0.0361(10) Uani 0.510(5) 1 d D . P A 2
H31A H 0.850318 -0.034013 1.008541 0.043 Uiso 0.510(5) 1 calc R U P A 2
C28 C 0.8921(3) 0.2659(3) 0.8397(2) 0.0339(3) Uani 0.490(5) 1 d D . P A 1
H28 H 0.873103 0.314278 0.796477 0.041 Uiso 0.490(5) 1 calc R U P A 1
C29 C 1.0474(3) 0.1937(4) 0.8362(3) 0.0409(12) Uani 0.490(5) 1 d D . P A 1
H29D H 1.072263 0.147958 0.878503 0.061 Uiso 0.490(5) 1 calc R U P A 1
H29E H 1.097521 0.244835 0.825646 0.061 Uiso 0.490(5) 1 calc R U P A 1
H29F H 1.072407 0.141974 0.802068 0.061 Uiso 0.490(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.2176(5) . ?
Ga1 C38 2.1871(18) . ?
Ga1 C39 2.3829(18) . ?
Ga1 C37 2.1806(18) . ?
Ga1 C41 2.3987(19) . ?
Ga1 C40 2.5013(19) . ?
P1 C1 1.8230(17) . ?
C12 C7 1.417(2) . ?
C12 C19 1.519(2) . ?
C12 C11 1.393(2) . ?
C7 C8 1.407(2) . ?
C7 C2 1.495(2) . ?
C10 C9 1.391(2) . ?
C10 C11 1.391(2) . ?
C10 C16 1.521(2) . ?
C8 C9 1.397(2) . ?
C8 C13 1.525(2) . ?
C9 H9 0.9500 . ?
C2 C1 1.417(2) . ?
C2 C3 1.396(3) . ?
C38 C39 1.413(3) . ?
C38 C37 1.464(3) . ?
C38 C43 1.505(3) . ?
C22 C27 1.3900 . ?
C22 C23 1.3900 . ?
C22 C27A 1.431(5) . ?
C22 C6 1.496(2) . ?
C27 C26 1.3900 . ?
C27 C34 1.525(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C25 C31 1.501(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 C24A 1.433(5) . ?
C23 C28A 1.511(4) . ?
C23 C28 1.546(5) . ?
C27A C26A 1.407(5) . ?
C27A C34A 1.523(6) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.399(6) . ?
C25A C24A 1.388(6) . ?
C25A C31A 1.534(5) . ?
C24A H24A 0.9500 . ?
C19 H19 1.0000 . ?
C19 C21 1.527(3) . ?
C19 C20 1.527(3) . ?
C11 H11 0.9500 . ?
C39 C40 1.412(3) . ?
C39 C44 1.503(3) . ?
C1 C6 1.424(2) . ?
C6 C5 1.384(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.532(3) . ?
C13 C15 1.528(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C16 H16 1.0000 . ?
C16 C18 1.524(3) . ?
C16 C17 1.520(3) . ?
C37 C41 1.423(3) . ?
C37 C42 1.503(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C41 C40 1.414(3) . ?
C41 C46 1.503(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C40 C45 1.498(3) . ?
C28A H28A 1.0000 . ?
C28A C29A 1.5179(10) . ?
C28A C30A 1.5198(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.528(12) . ?
C34 C36 1.5200(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4 H4 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C28 1.5198(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.519(2) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C33A C31A 1.508(6) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32A C31A 1.518(2) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C32 C31 1.519(2) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C36A C34A 1.532(9) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C35A C34A 1.5201(10) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 H31 1.0000 . ?
C34A H34A 1.0000 . ?
C31A H31A 1.0000 . ?
C28 H28 1.0000 . ?
C28 C29 1.5223(10) . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?

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
P1 Ga1 C39 110.35(5) . . ?
P1 Ga1 C41 112.01(5) . . ?
P1 Ga1 C40 96.19(5) . . ?
C38 Ga1 P1 145.54(6) . . ?
C38 Ga1 C39 35.69(7) . . ?
C38 Ga1 C41 60.63(7) . . ?
C38 Ga1 C40 58.35(7) . . ?
C39 Ga1 C41 57.29(7) . . ?
C39 Ga1 C40 33.50(7) . . ?
C37 Ga1 P1 147.62(6) . . ?
C37 Ga1 C38 39.18(7) . . ?
C37 Ga1 C39 60.67(7) . . ?
C37 Ga1 C41 35.80(7) . . ?
C37 Ga1 C40 58.43(7) . . ?
C41 Ga1 C40 33.46(7) . . ?
C1 P1 Ga1 104.44(6) . . ?
C7 C12 C19 121.14(15) . . ?
C11 C12 C7 118.73(15) . . ?
C11 C12 C19 120.06(15) . . ?
C12 C7 C2 119.03(15) . . ?
C8 C7 C12 119.59(15) . . ?
C8 C7 C2 120.79(15) . . ?
C9 C10 C16 121.96(15) . . ?
C11 C10 C9 118.09(15) . . ?
C11 C10 C16 119.78(15) . . ?
C7 C8 C13 121.26(15) . . ?
C9 C8 C7 119.32(15) . . ?
C9 C8 C13 119.37(15) . . ?
C10 C9 C8 121.76(16) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C1 C2 C7 124.29(15) . . ?
C3 C2 C7 115.48(15) . . ?
C3 C2 C1 120.09(16) . . ?
C39 C38 Ga1 79.74(11) . . ?
C39 C38 C37 106.89(18) . . ?
C39 C38 C43 127.92(19) . . ?
C37 C38 Ga1 70.17(10) . . ?
C37 C38 C43 123.74(19) . . ?
C43 C38 Ga1 126.01(14) . . ?
C27 C22 C23 120.0 . . ?
C27 C22 C6 119.94(13) . . ?
C23 C22 C27A 119.6(2) . . ?
C23 C22 C6 119.65(13) . . ?
C27A C22 C6 120.7(2) . . ?
C22 C27 C34 123.1(6) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 C34 116.8(6) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 C31 120.8(2) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C31 119.2(2) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 C24A 118.2(2) . . ?
C22 C23 C28A 117.9(2) . . ?
C22 C23 C28 125.9(2) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C28 114.1(2) . . ?
C24A C23 C28A 123.8(3) . . ?
C22 C27A C34A 117.9(7) . . ?
C26A C27A C22 118.8(3) . . ?
C26A C27A C34A 123.3(7) . . ?
C27A C26A H26A 118.1 . . ?
C25A C26A C27A 123.7(3) . . ?
C25A C26A H26A 118.1 . . ?
C26A C25A C31A 123.4(4) . . ?
C24A C25A C26A 115.3(3) . . ?
C24A C25A C31A 121.2(4) . . ?
C23 C24A H24A 117.8 . . ?
C25A C24A C23 124.3(3) . . ?
C25A C24A H24A 117.8 . . ?
C12 C19 H19 107.5 . . ?
C12 C19 C21 112.72(15) . . ?
C12 C19 C20 110.50(16) . . ?
C21 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C20 C19 C21 110.96(17) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.32(16) . . ?
C10 C11 H11 118.8 . . ?
C38 C39 Ga1 64.57(10) . . ?
C38 C39 C44 126.44(19) . . ?
C40 C39 Ga1 77.85(11) . . ?
C40 C39 C38 109.15(17) . . ?
C40 C39 C44 124.33(19) . . ?
C44 C39 Ga1 121.09(13) . . ?
C2 C1 P1 128.51(13) . . ?
C2 C1 C6 117.27(15) . . ?
C6 C1 P1 114.22(13) . . ?
C1 C6 C22 120.27(15) . . ?
C5 C6 C22 118.67(15) . . ?
C5 C6 C1 120.95(17) . . ?
C8 C13 H13 108.0 . . ?
C8 C13 C14 110.75(15) . . ?
C8 C13 C15 111.98(14) . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C15 C13 C14 110.02(16) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.07(16) . . ?
C4 C5 H5 119.5 . . ?
C10 C16 H16 107.6 . . ?
C10 C16 C18 113.69(16) . . ?
C18 C16 H16 107.6 . . ?
C17 C16 C10 109.32(15) . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C18 110.89(17) . . ?
C38 C37 Ga1 70.65(10) . . ?
C38 C37 C42 124.2(2) . . ?
C41 C37 Ga1 80.49(11) . . ?
C41 C37 C38 107.05(17) . . ?
C41 C37 C42 126.99(19) . . ?
C42 C37 Ga1 126.14(14) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.45(17) . . ?
C4 C3 H3 119.3 . . ?
C37 C41 Ga1 63.71(10) . . ?
C37 C41 C46 125.43(19) . . ?
C40 C41 Ga1 77.25(11) . . ?
C40 C41 C37 108.50(18) . . ?
C40 C41 C46 126.0(2) . . ?
C46 C41 Ga1 123.21(15) . . ?
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 . . ?
C39 C40 Ga1 68.64(10) . . ?
C39 C40 C41 108.39(18) . . ?
C39 C40 C45 124.78(19) . . ?
C41 C40 Ga1 69.28(11) . . ?
C41 C40 C45 126.63(19) . . ?
C45 C40 Ga1 123.84(14) . . ?
C23 C28A H28A 106.7 . . ?
C23 C28A C29A 119.2(3) . . ?
C23 C28A C30A 105.3(7) . . ?
C29A C28A H28A 106.7 . . ?
C29A C28A C30A 111.7(7) . . ?
C30A C28A H28A 106.7 . . ?
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 . . ?
C27 C34 H34 105.8 . . ?
C27 C34 C35 112.8(10) . . ?
C35 C34 H34 105.8 . . ?
C36 C34 C27 113.7(8) . . ?
C36 C34 H34 105.8 . . ?
C36 C34 C35 112.3(11) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C4 C3 119.04(17) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C25 C31 C33 116.6(4) . . ?
C25 C31 C32 106.9(3) . . ?
C25 C31 H31 107.6 . . ?
C33 C31 C32 110.1(4) . . ?
C33 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C27A C34A C36A 113.5(10) . . ?
C27A C34A H34A 109.5 . . ?
C36A C34A H34A 109.5 . . ?
C35A C34A C27A 106.1(7) . . ?
C35A C34A C36A 108.7(12) . . ?
C35A C34A H34A 109.5 . . ?
C25A C31A H31A 107.1 . . ?
C33A C31A C25A 110.5(3) . . ?
C33A C31A C32A 113.1(5) . . ?
C33A C31A H31A 107.1 . . ?
C32A C31A C25A 111.6(3) . . ?
C32A C31A H31A 107.1 . . ?
C23 C28 H28 106.3 . . ?
C30 C28 C23 119.5(7) . . ?
C30 C28 H28 106.3 . . ?
C30 C28 C29 111.0(6) . . ?
C29 C28 C23 106.7(3) . . ?
C29 C28 H28 106.3 . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?

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
Ga1 P1 C1 C2 -0.83(17) . . . . ?
Ga1 P1 C1 C6 179.13(11) . . . . ?
Ga1 C38 C39 C40 65.69(14) . . . . ?
Ga1 C38 C39 C44 -111.09(19) . . . . ?
Ga1 C38 C37 C41 -73.09(13) . . . . ?
Ga1 C38 C37 C42 121.14(19) . . . . ?
Ga1 C39 C40 C41 57.98(13) . . . . ?
Ga1 C39 C40 C45 -117.16(19) . . . . ?
Ga1 C37 C41 C40 -64.86(14) . . . . ?
Ga1 C37 C41 C46 113.5(2) . . . . ?
Ga1 C41 C40 C39 -57.59(13) . . . . ?
Ga1 C41 C40 C45 117.4(2) . . . . ?
P1 C1 C6 C22 -7.5(2) . . . . ?
P1 C1 C6 C5 176.45(14) . . . . ?
C12 C7 C8 C9 4.1(2) . . . . ?
C12 C7 C8 C13 -178.39(15) . . . . ?
C12 C7 C2 C1 82.1(2) . . . . ?
C12 C7 C2 C3 -93.5(2) . . . . ?
C7 C12 C19 C21 -137.19(17) . . . . ?
C7 C12 C19 C20 98.0(2) . . . . ?
C7 C12 C11 C10 0.3(3) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C13 C14 -110.20(18) . . . . ?
C7 C8 C13 C15 126.59(18) . . . . ?
C7 C2 C1 P1 8.3(3) . . . . ?
C7 C2 C1 C6 -171.67(16) . . . . ?
C7 C2 C3 C4 174.61(18) . . . . ?
C8 C7 C2 C1 -106.8(2) . . . . ?
C8 C7 C2 C3 77.6(2) . . . . ?
C9 C10 C11 C12 3.1(3) . . . . ?
C9 C10 C16 C18 43.0(2) . . . . ?
C9 C10 C16 C17 -81.5(2) . . . . ?
C9 C8 C13 C14 67.3(2) . . . . ?
C9 C8 C13 C15 -55.9(2) . . . . ?
C2 C7 C8 C9 -166.92(15) . . . . ?
C2 C7 C8 C13 10.6(2) . . . . ?
C2 C1 C6 C22 172.42(15) . . . . ?
C2 C1 C6 C5 -3.6(3) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C38 C39 C40 Ga1 -57.34(12) . . . . ?
C38 C39 C40 C41 0.6(2) . . . . ?
C38 C39 C40 C45 -174.50(18) . . . . ?
C38 C37 C41 Ga1 66.25(12) . . . . ?
C38 C37 C41 C40 1.4(2) . . . . ?
C38 C37 C41 C46 179.7(2) . . . . ?
C22 C27 C26 C25 0.0 . . . . ?
C22 C27 C34 C35 96.6(11) . . . . ?
C22 C27 C34 C36 -134.2(9) . . . . ?
C22 C23 C24A C25A 0.21(7) . . . . ?
C22 C23 C28A C29A -105.8(4) . . . . ?
C22 C23 C28A C30A 128.0(6) . . . . ?
C22 C23 C28 C30 108.8(6) . . . . ?
C22 C23 C28 C29 -124.5(3) . . . . ?
C22 C27A C26A C25A 0.01(7) . . . . ?
C22 C27A C34A C36A -143.3(9) . . . . ?
C22 C27A C34A C35A 97.4(11) . . . . ?
C22 C6 C5 C4 -175.33(18) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C27 C22 C23 C28 179.41(8) . . . . ?
C27 C22 C6 C1 100.38(17) . . . . ?
C27 C22 C6 C5 -83.52(18) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C27 C26 C25 C31 179.07(19) . . . . ?
C26 C27 C34 C35 -79.9(11) . . . . ?
C26 C27 C34 C36 49.3(11) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C25 C31 C33 14.3(4) . . . . ?
C26 C25 C31 C32 -109.4(4) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C24 C23 C28 -179.47(7) . . . . ?
C24 C25 C31 C33 -166.6(4) . . . . ?
C24 C25 C31 C32 69.7(4) . . . . ?
C24 C23 C28 C30 -71.8(6) . . . . ?
C24 C23 C28 C29 54.9(3) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C23 C22 C27 C34 -176.4(5) . . . . ?
C23 C22 C27A C26A 0.12(7) . . . . ?
C23 C22 C27A C34A -179.89(4) . . . . ?
C23 C22 C6 C1 -86.95(17) . . . . ?
C23 C22 C6 C5 89.16(18) . . . . ?
C27A C22 C23 C24A -0.22(6) . . . . ?
C27A C22 C23 C28A -179.93(4) . . . . ?
C27A C22 C6 C1 89.66(18) . . . . ?
C27A C22 C6 C5 -94.23(17) . . . . ?
C27A C26A C25A C24A -0.03(7) . . . . ?
C27A C26A C25A C31A -179.99(4) . . . . ?
C26A C27A C34A C36A 36.7(9) . . . . ?
C26A C27A C34A C35A -82.6(11) . . . . ?
C26A C25A C24A C23 -0.09(7) . . . . ?
C26A C25A C31A C33A 73.4(5) . . . . ?
C26A C25A C31A C32A -53.3(5) . . . . ?
C24A C23 C28A C29A 74.5(4) . . . . ?
C24A C23 C28A C30A -51.7(6) . . . . ?
C24A C25A C31A C33A -106.6(5) . . . . ?
C24A C25A C31A C32A 126.7(5) . . . . ?
C19 C12 C7 C8 179.19(15) . . . . ?
C19 C12 C7 C2 -9.6(2) . . . . ?
C19 C12 C11 C10 177.20(16) . . . . ?
C11 C12 C7 C8 -3.9(2) . . . . ?
C11 C12 C7 C2 167.29(15) . . . . ?
C11 C12 C19 C21 46.0(2) . . . . ?
C11 C12 C19 C20 -78.8(2) . . . . ?
C11 C10 C9 C8 -2.9(3) . . . . ?
C11 C10 C16 C18 -141.70(18) . . . . ?
C11 C10 C16 C17 93.8(2) . . . . ?
C39 C38 C37 Ga1 72.10(12) . . . . ?
C39 C38 C37 C41 -1.0(2) . . . . ?
C39 C38 C37 C42 -166.76(17) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C1 C6 C5 C4 0.8(3) . . . . ?
C6 C22 C27 C26 172.65(14) . . . . ?
C6 C22 C27 C34 -3.8(5) . . . . ?
C6 C22 C23 C24 -172.67(14) . . . . ?
C6 C22 C23 C24A 176.43(13) . . . . ?
C6 C22 C23 C28A -3.29(14) . . . . ?
C6 C22 C23 C28 6.74(15) . . . . ?
C6 C22 C27A C26A -176.49(14) . . . . ?
C6 C22 C27A C34A 3.50(14) . . . . ?
C6 C5 C4 C3 1.9(3) . . . . ?
C13 C8 C9 C10 -178.23(16) . . . . ?
C16 C10 C9 C8 172.45(17) . . . . ?
C16 C10 C11 C12 -172.34(16) . . . . ?
C37 C38 C39 Ga1 -65.47(12) . . . . ?
C37 C38 C39 C40 0.2(2) . . . . ?
C37 C38 C39 C44 -176.56(18) . . . . ?
C37 C41 C40 Ga1 56.32(13) . . . . ?
C37 C41 C40 C39 -1.3(2) . . . . ?
C37 C41 C40 C45 173.75(19) . . . . ?
C3 C2 C1 P1 -176.24(15) . . . . ?
C3 C2 C1 C6 3.8(3) . . . . ?
C28A C23 C24A C25A 179.91(4) . . . . ?
C34 C27 C26 C25 176.6(5) . . . . ?
C44 C39 C40 Ga1 119.52(19) . . . . ?
C44 C39 C40 C41 177.50(18) . . . . ?
C44 C39 C40 C45 2.4(3) . . . . ?
C46 C41 C40 Ga1 -122.0(2) . . . . ?
C46 C41 C40 C39 -179.6(2) . . . . ?
C46 C41 C40 C45 -4.6(3) . . . . ?
C42 C37 C41 Ga1 -128.5(2) . . . . ?
C42 C37 C41 C40 166.65(19) . . . . ?
C42 C37 C41 C46 -15.0(3) . . . . ?
C43 C38 C39 Ga1 128.0(2) . . . . ?
C43 C38 C39 C40 -166.26(18) . . . . ?
C43 C38 C39 C44 17.0(3) . . . . ?
C43 C38 C37 Ga1 -120.71(18) . . . . ?
C43 C38 C37 C41 166.20(18) . . . . ?
C43 C38 C37 C42 0.4(3) . . . . ?
C31 C25 C24 C23 -179.09(19) . . . . ?
C34A C27A C26A C25A -179.99(4) . . . . ?
C31A C25A C24A C23 179.88(4) . . . . ?

_smtbx_masks_special_details     ?
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 -0.475 -0.640 0.500 593.6 152.2 ?
2 0.483 0.223 0.957 10.9 0.0 ?
3 0.517 0.777 0.043 10.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ax2409_DipTerPCO_cmpd3
_database_code_depnum_ccdc_archive 'CCDC 2216824'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H37 P O'
_chemical_formula_sum            'C31 H37 O P'
_chemical_formula_weight         456.57

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'
O O 0.0492 0.0322 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9426(10)
_cell_length_b                   18.1472(16)
_cell_length_c                   12.6846(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.094(3)
_cell_angle_gamma                90
_cell_volume                     2721.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9403
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      69.97

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.028
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31222
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.281
_diffrn_reflns_theta_max         69.960
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5099
_reflns_number_gt                4831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine. 
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+0.8079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5099
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
C1 C 0.30323(8) 0.34697(6) 0.25926(8) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.33757(8) 0.30893(6) 0.17227(8) 0.0190(2) Uani 1 1 d . . . . .
C3 C 0.33261(9) 0.23212(6) 0.16954(8) 0.0226(2) Uani 1 1 d . . . . .
H3 H 0.3558 0.2064 0.1110 0.027 Uiso 1 1 calc R U . . .
C4 C 0.29417(9) 0.19273(6) 0.25125(9) 0.0239(2) Uani 1 1 d . . . . .
H4 H 0.2906 0.1405 0.2484 0.029 Uiso 1 1 calc R U . . .
C5 C 0.26106(9) 0.23026(6) 0.33713(8) 0.0210(2) Uani 1 1 d . . . . .
H5 H 0.2349 0.2033 0.3930 0.025 Uiso 1 1 calc R U . . .
C6 C 0.26566(8) 0.30705(6) 0.34265(8) 0.0175(2) Uani 1 1 d . . . . .
C7 C 0.38072(9) 0.34988(6) 0.08327(8) 0.0195(2) Uani 1 1 d . . . . .
C8 C 0.49753(9) 0.36286(6) 0.08762(8) 0.0215(2) Uani 1 1 d . . . . .
C9 C 0.53615(10) 0.39859(6) 0.00229(9) 0.0257(2) Uani 1 1 d . . . . .
H9 H 0.6148 0.4077 0.0045 0.031 Uiso 1 1 calc R U . . .
C10 C 0.46192(10) 0.42099(7) -0.08557(9) 0.0277(2) Uani 1 1 d . . . . .
H10 H 0.4896 0.4446 -0.1436 0.033 Uiso 1 1 calc R U . . .
C11 C 0.34721(10) 0.40887(6) -0.08853(9) 0.0253(2) Uani 1 1 d . . . . .
H11 H 0.2965 0.4246 -0.1488 0.030 Uiso 1 1 calc R U . . .
C12 C 0.30442(9) 0.37392(6) -0.00461(8) 0.0217(2) Uani 1 1 d . . . . .
C13 C 0.58229(9) 0.33878(6) 0.18218(8) 0.0240(2) Uani 1 1 d . . . . .
H13 H 0.5407 0.3091 0.2306 0.029 Uiso 1 1 calc R U . . .
C14 C 0.67371(10) 0.28977(7) 0.14637(10) 0.0333(3) Uani 1 1 d . . . . .
H14A H 0.6381 0.2487 0.1039 0.050 Uiso 1 1 calc R U . . .
H14B H 0.7222 0.2704 0.2090 0.050 Uiso 1 1 calc R U . . .
H14C H 0.7195 0.3187 0.1032 0.050 Uiso 1 1 calc R U . . .
C15 C 0.63521(11) 0.40497(8) 0.24527(10) 0.0354(3) Uani 1 1 d . . . . .
H15A H 0.6774 0.4347 0.1998 0.053 Uiso 1 1 calc R U . . .
H15B H 0.6867 0.3876 0.3073 0.053 Uiso 1 1 calc R U . . .
H15C H 0.5754 0.4350 0.2691 0.053 Uiso 1 1 calc R U . . .
C16 C 0.17767(9) 0.36212(7) -0.01120(9) 0.0258(2) Uani 1 1 d . . . . .
H16 H 0.1626 0.3430 0.0594 0.031 Uiso 1 1 calc R U . . .
C17 C 0.11162(12) 0.43407(8) -0.03292(12) 0.0419(3) Uani 1 1 d . . . . .
H17A H 0.1410 0.4709 0.0203 0.063 Uiso 1 1 calc R U . . .
H17B H 0.0314 0.4252 -0.0289 0.063 Uiso 1 1 calc R U . . .
H17C H 0.1202 0.4521 -0.1042 0.063 Uiso 1 1 calc R U . . .
C18 C 0.13627(11) 0.30418(8) -0.09505(10) 0.0347(3) Uani 1 1 d . . . . .
H18A H 0.1528 0.3206 -0.1648 0.052 Uiso 1 1 calc R U . . .
H18B H 0.0545 0.2974 -0.0977 0.052 Uiso 1 1 calc R U . . .
H18C H 0.1750 0.2574 -0.0764 0.052 Uiso 1 1 calc R U . . .
C19 C 0.23332(8) 0.34533(5) 0.43808(8) 0.0178(2) Uani 1 1 d . . . . .
C20 C 0.11978(9) 0.36514(6) 0.44105(8) 0.0202(2) Uani 1 1 d . . . . .
C21 C 0.09313(10) 0.40275(6) 0.53014(9) 0.0257(2) Uani 1 1 d . . . . .
H21 H 0.0171 0.4170 0.5332 0.031 Uiso 1 1 calc R U . . .
C22 C 0.17624(11) 0.41952(7) 0.61415(9) 0.0297(3) Uani 1 1 d . . . . .
H22 H 0.1571 0.4459 0.6738 0.036 Uiso 1 1 calc R U . . .
C23 C 0.28701(10) 0.39805(6) 0.61175(9) 0.0269(2) Uani 1 1 d . . . . .
H23 H 0.3430 0.4092 0.6705 0.032 Uiso 1 1 calc R U . . .
C24 C 0.31767(9) 0.36034(6) 0.52458(8) 0.0208(2) Uani 1 1 d . . . . .
C25 C 0.02768(9) 0.34597(6) 0.35022(8) 0.0225(2) Uani 1 1 d . . . . .
H25 H 0.0628 0.3148 0.2987 0.027 Uiso 1 1 calc R U . . .
C26 C -0.02073(14) 0.41392(9) 0.29063(13) 0.0495(4) Uani 1 1 d . . . . .
H26A H -0.0544 0.4463 0.3395 0.074 Uiso 1 1 calc R U . . .
H26B H -0.0789 0.3991 0.2321 0.074 Uiso 1 1 calc R U . . .
H26C H 0.0398 0.4403 0.2618 0.074 Uiso 1 1 calc R U . . .
C27 C -0.06563(12) 0.30088(9) 0.38901(11) 0.0438(4) Uani 1 1 d . . . . .
H27A H -0.0325 0.2580 0.4287 0.066 Uiso 1 1 calc R U . . .
H27B H -0.1190 0.2843 0.3278 0.066 Uiso 1 1 calc R U . . .
H27C H -0.1056 0.3313 0.4356 0.066 Uiso 1 1 calc R U . . .
C28 C 0.43918(9) 0.33468(6) 0.52597(8) 0.0224(2) Uani 1 1 d . . . . .
H28 H 0.4443 0.3109 0.4557 0.027 Uiso 1 1 calc R U . . .
C29 C 0.47033(11) 0.27671(8) 0.61178(12) 0.0396(3) Uani 1 1 d . . . . .
H29A H 0.5490 0.2614 0.6117 0.059 Uiso 1 1 calc R U . . .
H29B H 0.4204 0.2339 0.5974 0.059 Uiso 1 1 calc R U . . .
H29C H 0.4616 0.2975 0.6815 0.059 Uiso 1 1 calc R U . . .
C30 C 0.52365(11) 0.39783(8) 0.53915(14) 0.0426(3) Uani 1 1 d . . . . .
H30A H 0.5039 0.4338 0.4819 0.064 Uiso 1 1 calc R U . . .
H30B H 0.5998 0.3787 0.5360 0.064 Uiso 1 1 calc R U . . .
H30C H 0.5217 0.4218 0.6081 0.064 Uiso 1 1 calc R U . . .
C31 C 0.26064(9) 0.48191(6) 0.35336(9) 0.0249(2) Uani 1 1 d . . . . .
O1 O 0.22839(8) 0.52210(4) 0.41307(7) 0.0326(2) Uani 1 1 d . . . . .
P1 P 0.31580(2) 0.44779(2) 0.24850(2) 0.02409(10) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C6 1.4066(14) . ?
C1 C2 1.4105(14) . ?
C1 P1 1.8425(11) . ?
C2 C3 1.3954(15) . ?
C2 C7 1.5021(14) . ?
C3 C4 1.3892(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3887(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.3959(15) . ?
C5 H5 0.9500 . ?
C6 C19 1.4929(14) . ?
C7 C12 1.4061(15) . ?
C7 C8 1.4081(15) . ?
C8 C9 1.3948(15) . ?
C8 C13 1.5207(15) . ?
C9 C10 1.3838(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.3828(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3962(15) . ?
C11 H11 0.9500 . ?
C12 C16 1.5195(15) . ?
C13 C14 1.5261(16) . ?
C13 C15 1.5297(17) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.5275(17) . ?
C16 C17 1.5302(18) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.4077(15) . ?
C19 C20 1.4085(14) . ?
C20 C21 1.3947(15) . ?
C20 C25 1.5170(14) . ?
C21 C22 1.3841(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.3834(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.3926(15) . ?
C23 H23 0.9500 . ?
C24 C28 1.5218(14) . ?
C25 C26 1.5176(17) . ?
C25 C27 1.5192(16) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.5202(17) . ?
C28 C29 1.5217(16) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O1 1.1559(14) . ?
C31 P1 1.6833(12) . ?

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
C6 C1 C2 119.66(9) . . ?
C6 C1 P1 127.24(8) . . ?
C2 C1 P1 113.10(7) . . ?
C3 C2 C1 119.49(9) . . ?
C3 C2 C7 119.56(9) . . ?
C1 C2 C7 120.94(9) . . ?
C4 C3 C2 120.85(9) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.56(10) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.02(10) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.40(9) . . ?
C5 C6 C19 119.49(9) . . ?
C1 C6 C19 121.09(9) . . ?
C12 C7 C8 120.47(9) . . ?
C12 C7 C2 119.78(9) . . ?
C8 C7 C2 119.74(9) . . ?
C9 C8 C7 118.77(10) . . ?
C9 C8 C13 119.31(10) . . ?
C7 C8 C13 121.92(9) . . ?
C10 C9 C8 121.15(10) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.67(10) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.27(10) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 118.65(10) . . ?
C11 C12 C16 119.39(10) . . ?
C7 C12 C16 121.96(9) . . ?
C8 C13 C14 110.94(9) . . ?
C8 C13 C15 111.53(10) . . ?
C14 C13 C15 110.68(10) . . ?
C8 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 110.95(9) . . ?
C12 C16 C17 111.96(10) . . ?
C18 C16 C17 110.73(10) . . ?
C12 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 121.05(9) . . ?
C24 C19 C6 118.92(9) . . ?
C20 C19 C6 120.03(9) . . ?
C21 C20 C19 118.49(10) . . ?
C21 C20 C25 120.25(9) . . ?
C19 C20 C25 121.26(9) . . ?
C22 C21 C20 120.71(10) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.37(10) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.99(10) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 118.34(10) . . ?
C23 C24 C28 119.88(9) . . ?
C19 C24 C28 121.76(9) . . ?
C20 C25 C26 112.12(10) . . ?
C20 C25 C27 111.34(9) . . ?
C26 C25 C27 110.71(11) . . ?
C20 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 110.54(11) . . ?
C30 C28 C24 112.80(10) . . ?
C29 C28 C24 110.88(9) . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C24 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 P1 162.45(10) . . ?
C31 P1 C1 105.17(5) . . ?

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
C6 C1 C2 C3 0.72(14) . . . . ?
P1 C1 C2 C3 -179.96(8) . . . . ?
C6 C1 C2 C7 -178.53(9) . . . . ?
P1 C1 C2 C7 0.79(12) . . . . ?
C1 C2 C3 C4 0.08(16) . . . . ?
C7 C2 C3 C4 179.34(10) . . . . ?
C2 C3 C4 C5 -0.48(16) . . . . ?
C3 C4 C5 C6 0.07(16) . . . . ?
C4 C5 C6 C1 0.73(15) . . . . ?
C4 C5 C6 C19 -177.80(9) . . . . ?
C2 C1 C6 C5 -1.12(14) . . . . ?
P1 C1 C6 C5 179.67(8) . . . . ?
C2 C1 C6 C19 177.39(9) . . . . ?
P1 C1 C6 C19 -1.82(14) . . . . ?
C3 C2 C7 C12 91.86(12) . . . . ?
C1 C2 C7 C12 -88.89(12) . . . . ?
C3 C2 C7 C8 -87.09(13) . . . . ?
C1 C2 C7 C8 92.16(12) . . . . ?
C12 C7 C8 C9 -1.29(15) . . . . ?
C2 C7 C8 C9 177.66(10) . . . . ?
C12 C7 C8 C13 178.98(10) . . . . ?
C2 C7 C8 C13 -2.07(15) . . . . ?
C7 C8 C9 C10 -0.14(17) . . . . ?
C13 C8 C9 C10 179.60(11) . . . . ?
C8 C9 C10 C11 0.98(18) . . . . ?
C9 C10 C11 C12 -0.39(18) . . . . ?
C10 C11 C12 C7 -1.01(17) . . . . ?
C10 C11 C12 C16 179.72(11) . . . . ?
C8 C7 C12 C11 1.85(15) . . . . ?
C2 C7 C12 C11 -177.10(9) . . . . ?
C8 C7 C12 C16 -178.90(10) . . . . ?
C2 C7 C12 C16 2.16(15) . . . . ?
C9 C8 C13 C14 -55.30(14) . . . . ?
C7 C8 C13 C14 124.43(11) . . . . ?
C9 C8 C13 C15 68.58(13) . . . . ?
C7 C8 C13 C15 -111.69(12) . . . . ?
C11 C12 C16 C18 70.15(14) . . . . ?
C7 C12 C16 C18 -109.10(12) . . . . ?
C11 C12 C16 C17 -54.12(14) . . . . ?
C7 C12 C16 C17 126.64(12) . . . . ?
C5 C6 C19 C24 90.97(12) . . . . ?
C1 C6 C19 C24 -87.54(12) . . . . ?
C5 C6 C19 C20 -88.36(12) . . . . ?
C1 C6 C19 C20 93.13(12) . . . . ?
C24 C19 C20 C21 2.52(15) . . . . ?
C6 C19 C20 C21 -178.16(9) . . . . ?
C24 C19 C20 C25 -177.15(10) . . . . ?
C6 C19 C20 C25 2.17(15) . . . . ?
C19 C20 C21 C22 -0.65(17) . . . . ?
C25 C20 C21 C22 179.02(11) . . . . ?
C20 C21 C22 C23 -1.10(19) . . . . ?
C21 C22 C23 C24 1.03(19) . . . . ?
C22 C23 C24 C19 0.80(17) . . . . ?
C22 C23 C24 C28 -177.54(11) . . . . ?
C20 C19 C24 C23 -2.59(15) . . . . ?
C6 C19 C24 C23 178.08(10) . . . . ?
C20 C19 C24 C28 175.72(9) . . . . ?
C6 C19 C24 C28 -3.61(15) . . . . ?
C21 C20 C25 C26 68.12(14) . . . . ?
C19 C20 C25 C26 -112.21(13) . . . . ?
C21 C20 C25 C27 -56.53(15) . . . . ?
C19 C20 C25 C27 123.13(12) . . . . ?
C23 C24 C28 C30 -59.45(14) . . . . ?
C19 C24 C28 C30 122.27(12) . . . . ?
C23 C24 C28 C29 65.14(14) . . . . ?
C19 C24 C28 C29 -113.15(12) . . . . ?
O1 C31 P1 C1 -176.4(3) . . . . ?
C6 C1 P1 C31 -5.48(10) . . . . ?
C2 C1 P1 C31 175.26(7) . . . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.038



