# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ax1967_DippTerPOH2_cmpd_1DipTer
_database_code_depnum_ccdc_archive 'CCDC 2166339'
loop_
_audit_author_name
_audit_author_address
'Dr. Fabian Dankert'
;Leibniz Institute for Catalysis (LIKAT)
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-06-23 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         'C30 H39 O P'
_chemical_formula_sum            'C30 H39 O P'
_chemical_formula_weight         446.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 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                   12.2456(2)
_cell_length_b                   16.9887(3)
_cell_length_c                   13.3272(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.3830(8)
_cell_angle_gamma                90
_cell_volume                     2727.15(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.119
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            33442
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_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             7254
_reflns_number_gt                5857
_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    'SHELXT (Sheldrick, 2015)'
_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)+(0.0642P)²+0.7144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7254
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.34689(9) 0.64135(7) 0.26026(8) 0.0235(2) Uani 1 1 d . . . . .
C2 C 0.35672(10) 0.68775(7) 0.17470(9) 0.0277(2) Uani 1 1 d . . . . .
C3 C 0.32214(11) 0.76589(8) 0.17257(9) 0.0320(3) Uani 1 1 d . . . . .
H3 H 0.3298 0.7981 0.1160 0.038 Uiso 1 1 calc R U . . .
C4 C 0.27663(10) 0.79759(7) 0.25170(9) 0.0305(3) Uani 1 1 d . . . . .
H4 H 0.2539 0.8511 0.2493 0.037 Uiso 1 1 calc R U . . .
C5 C 0.26438(10) 0.75101(7) 0.33427(9) 0.0275(2) Uani 1 1 d . . . . .
H5 H 0.2318 0.7727 0.3876 0.033 Uiso 1 1 calc R U . . .
C6 C 0.29920(9) 0.67278(7) 0.34007(8) 0.0239(2) Uani 1 1 d . . . . .
C7 C 0.40505(12) 0.65521(8) 0.08740(10) 0.0371(3) Uani 1 1 d . . . . .
C8 C 0.33669(16) 0.61495(10) 0.00765(11) 0.0520(4) Uani 1 1 d . . . . .
C9 C 0.3857(2) 0.58859(13) -0.07377(14) 0.0747(6) Uani 1 1 d . . . . .
H9 H 0.3410 0.5619 -0.1290 0.090 Uiso 1 1 calc R U . . .
C10 C 0.4950(2) 0.60001(12) -0.07598(17) 0.0799(7) Uani 1 1 d . . . . .
H10 H 0.5255 0.5817 -0.1324 0.096 Uiso 1 1 calc R U . . .
C11 C 0.56154(19) 0.63811(11) 0.00348(16) 0.0671(6) Uani 1 1 d . . . . .
H11 H 0.6382 0.6450 0.0018 0.081 Uiso 1 1 calc R U . . .
C12 C 0.51841(13) 0.66696(9) 0.08668(12) 0.0447(4) Uani 1 1 d . . . . .
C13 C 0.21435(17) 0.60132(13) 0.00555(13) 0.0639(5) Uani 1 1 d . . . . .
H13 H 0.1981 0.6177 0.0734 0.077 Uiso 1 1 calc R U . . .
C14 C 0.1421(3) 0.65229(17) -0.07575(19) 0.1008(9) Uani 1 1 d . . . . .
H14A H 0.1651 0.7074 -0.0664 0.151 Uiso 1 1 calc R U . . .
H14B H 0.0641 0.6473 -0.0689 0.151 Uiso 1 1 calc R U . . .
H14C H 0.1511 0.6346 -0.1438 0.151 Uiso 1 1 calc R U . . .
C15 C 0.1818(2) 0.51468(15) -0.00970(19) 0.0834(7) Uani 1 1 d . . . . .
H15A H 0.1969 0.4966 -0.0757 0.125 Uiso 1 1 calc R U . . .
H15B H 0.1025 0.5087 -0.0083 0.125 Uiso 1 1 calc R U . . .
H15C H 0.2250 0.4832 0.0451 0.125 Uiso 1 1 calc R U . . .
C16 C 0.59290(13) 0.71028(10) 0.17150(14) 0.0509(4) Uani 1 1 d . . . . .
H16 H 0.5503 0.7182 0.2281 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6228(2) 0.79158(12) 0.13534(18) 0.0728(6) Uani 1 1 d . . . . .
H17A H 0.6601 0.7858 0.0766 0.109 Uiso 1 1 calc R U . . .
H17B H 0.6724 0.8184 0.1908 0.109 Uiso 1 1 calc R U . . .
H17C H 0.5549 0.8227 0.1155 0.109 Uiso 1 1 calc R U . . .
C18 C 0.69810(17) 0.66437(15) 0.2147(2) 0.0932(8) Uani 1 1 d . . . . .
H18A H 0.6778 0.6123 0.2371 0.140 Uiso 1 1 calc R U . . .
H18B H 0.7403 0.6930 0.2728 0.140 Uiso 1 1 calc R U . . .
H18C H 0.7437 0.6584 0.1618 0.140 Uiso 1 1 calc R U . . .
C19 C 0.28625(10) 0.62361(7) 0.43054(9) 0.0271(2) Uani 1 1 d . . . . .
C20 C 0.19379(11) 0.57346(8) 0.42420(10) 0.0339(3) Uani 1 1 d . . . . .
C21 C 0.18509(13) 0.52756(9) 0.50922(13) 0.0458(4) Uani 1 1 d . . . . .
H21 H 0.1238 0.4929 0.5065 0.055 Uiso 1 1 calc R U . . .
C22 C 0.26378(15) 0.53168(10) 0.59696(13) 0.0515(4) Uani 1 1 d . . . . .
H22 H 0.2562 0.4999 0.6540 0.062 Uiso 1 1 calc R U . . .
C23 C 0.35342(13) 0.58154(10) 0.60264(11) 0.0454(4) Uani 1 1 d . . . . .
H23 H 0.4069 0.5841 0.6638 0.054 Uiso 1 1 calc R U . . .
C24 C 0.36672(11) 0.62839(8) 0.51968(9) 0.0334(3) Uani 1 1 d . . . . .
C25 C 0.10209(12) 0.57260(10) 0.33088(12) 0.0436(3) Uani 1 1 d . . . . .
H25 H 0.1339 0.5937 0.2723 0.052 Uiso 1 1 calc R U . . .
C26 C 0.05700(16) 0.49029(13) 0.30152(18) 0.0690(5) Uani 1 1 d . . . . .
H26A H 0.1186 0.4552 0.2940 0.104 Uiso 1 1 calc R U . . .
H26B H 0.0044 0.4929 0.2368 0.104 Uiso 1 1 calc R U . . .
H26C H 0.0191 0.4699 0.3549 0.104 Uiso 1 1 calc R U . . .
C27 C 0.00835(13) 0.62756(11) 0.34723(15) 0.0553(4) Uani 1 1 d . . . . .
H27A H -0.0237 0.6089 0.4052 0.083 Uiso 1 1 calc R U . . .
H27B H -0.0492 0.6282 0.2857 0.083 Uiso 1 1 calc R U . . .
H27C H 0.0377 0.6809 0.3613 0.083 Uiso 1 1 calc R U . . .
C28 C 0.46787(12) 0.68172(9) 0.52656(11) 0.0405(3) Uani 1 1 d . . . . .
H28 H 0.4587 0.7124 0.4615 0.049 Uiso 1 1 calc R U . . .
C29 C 0.47747(19) 0.74080(14) 0.61287(19) 0.0820(7) Uani 1 1 d . . . . .
H29A H 0.4131 0.7761 0.6011 0.123 Uiso 1 1 calc R U . . .
H29B H 0.5456 0.7716 0.6158 0.123 Uiso 1 1 calc R U . . .
H29C H 0.4799 0.7129 0.6776 0.123 Uiso 1 1 calc R U . . .
C30 C 0.57480(14) 0.63506(11) 0.53460(16) 0.0596(5) Uani 1 1 d . . . . .
H30A H 0.5905 0.6083 0.6008 0.089 Uiso 1 1 calc R U . . .
H30B H 0.6360 0.6708 0.5285 0.089 Uiso 1 1 calc R U . . .
H30C H 0.5669 0.5959 0.4797 0.089 Uiso 1 1 calc R U . . .
O1 O 0.32384(10) 0.47792(6) 0.22761(8) 0.0467(3) Uani 1 1 d . . . . .
P1 P 0.39893(3) 0.54222(2) 0.26960(2) 0.02931(10) Uani 1 1 d . . . . .
H1 H 0.4398(13) 0.5339(9) 0.3659(11) 0.036(4) Uiso 1 1 d . . . . .
H2 H 0.4882(12) 0.5488(9) 0.2286(11) 0.035(4) Uiso 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 1.4077(15) . ?
C1 C2 1.4092(16) . ?
C1 P1 1.7969(12) . ?
C2 C3 1.3920(17) . ?
C2 C7 1.5025(16) . ?
C3 C4 1.3873(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3854(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3937(16) . ?
C5 H5 0.9500 . ?
C6 C19 1.4984(15) . ?
C7 C12 1.404(2) . ?
C7 C8 1.406(2) . ?
C8 C9 1.405(2) . ?
C8 C13 1.511(3) . ?
C9 C10 1.358(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(2) . ?
C11 H11 0.9500 . ?
C12 C16 1.510(3) . ?
C13 C15 1.529(3) . ?
C13 C14 1.536(3) . ?
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 1.527(3) . ?
C16 C17 1.529(2) . ?
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 1.4025(18) . ?
C19 C20 1.4074(18) . ?
C20 C21 1.3952(19) . ?
C20 C25 1.518(2) . ?
C21 C22 1.376(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3955(19) . ?
C23 H23 0.9500 . ?
C24 C28 1.524(2) . ?
C25 C27 1.525(2) . ?
C25 C26 1.528(2) . ?
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 C29 1.515(2) . ?
C28 C30 1.518(2) . ?
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 . ?
O1 P1 1.4719(11) . ?
P1 H1 1.299(15) . ?
P1 H2 1.312(15) . ?

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 120.45(10) . . ?
C6 C1 P1 119.56(8) . . ?
C2 C1 P1 119.96(8) . . ?
C3 C2 C1 118.68(10) . . ?
C3 C2 C7 119.73(11) . . ?
C1 C2 C7 121.58(11) . . ?
C4 C3 C2 121.14(11) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.86(11) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.86(11) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.96(10) . . ?
C5 C6 C19 120.03(10) . . ?
C1 C6 C19 121.00(10) . . ?
C12 C7 C8 121.23(13) . . ?
C12 C7 C2 118.74(13) . . ?
C8 C7 C2 120.02(13) . . ?
C9 C8 C7 117.38(18) . . ?
C9 C8 C13 119.81(17) . . ?
C7 C8 C13 122.80(13) . . ?
C10 C9 C8 122.1(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 119.98(16) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.25(19) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 118.05(17) . . ?
C11 C12 C16 120.03(16) . . ?
C7 C12 C16 121.92(12) . . ?
C8 C13 C15 112.59(17) . . ?
C8 C13 C14 111.7(2) . . ?
C15 C13 C14 110.22(18) . . ?
C8 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
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 112.82(17) . . ?
C12 C16 C17 110.55(15) . . ?
C18 C16 C17 110.28(16) . . ?
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 121.38(11) . . ?
C24 C19 C6 119.29(11) . . ?
C20 C19 C6 119.33(11) . . ?
C21 C20 C19 117.90(13) . . ?
C21 C20 C25 120.43(13) . . ?
C19 C20 C25 121.55(11) . . ?
C22 C21 C20 121.14(14) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.45(13) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.85(14) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 118.27(13) . . ?
C23 C24 C28 120.07(13) . . ?
C19 C24 C28 121.65(11) . . ?
C20 C25 C27 109.98(13) . . ?
C20 C25 C26 113.47(15) . . ?
C27 C25 C26 110.50(13) . . ?
C20 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C26 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 . . ?
C29 C28 C30 110.15(14) . . ?
C29 C28 C24 112.98(14) . . ?
C30 C28 C24 112.04(13) . . ?
C29 C28 H28 107.1 . . ?
C30 C28 H28 107.1 . . ?
C24 C28 H28 107.1 . . ?
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 P1 C1 118.67(6) . . ?
O1 P1 H1 113.4(7) . . ?
C1 P1 H1 103.9(7) . . ?
O1 P1 H2 114.6(7) . . ?
C1 P1 H2 101.7(7) . . ?
H1 P1 H2 102.7(9) . . ?

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 2.32(17) . . . . ?
P1 C1 C2 C3 -175.94(9) . . . . ?
C6 C1 C2 C7 -178.68(11) . . . . ?
P1 C1 C2 C7 3.05(16) . . . . ?
C1 C2 C3 C4 -1.34(19) . . . . ?
C7 C2 C3 C4 179.65(12) . . . . ?
C2 C3 C4 C5 -0.42(19) . . . . ?
C3 C4 C5 C6 1.23(19) . . . . ?
C4 C5 C6 C1 -0.25(17) . . . . ?
C4 C5 C6 C19 179.39(11) . . . . ?
C2 C1 C6 C5 -1.55(17) . . . . ?
P1 C1 C6 C5 176.72(9) . . . . ?
C2 C1 C6 C19 178.82(11) . . . . ?
P1 C1 C6 C19 -2.91(15) . . . . ?
C3 C2 C7 C12 84.22(16) . . . . ?
C1 C2 C7 C12 -94.76(15) . . . . ?
C3 C2 C7 C8 -94.80(16) . . . . ?
C1 C2 C7 C8 86.22(16) . . . . ?
C12 C7 C8 C9 -1.4(2) . . . . ?
C2 C7 C8 C9 177.56(15) . . . . ?
C12 C7 C8 C13 -179.84(16) . . . . ?
C2 C7 C8 C13 -0.8(2) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C13 C8 C9 C10 179.4(2) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C10 C11 C12 C7 0.6(2) . . . . ?
C10 C11 C12 C16 -178.49(16) . . . . ?
C8 C7 C12 C11 0.7(2) . . . . ?
C2 C7 C12 C11 -178.33(13) . . . . ?
C8 C7 C12 C16 179.80(14) . . . . ?
C2 C7 C12 C16 0.8(2) . . . . ?
C9 C8 C13 C15 54.7(2) . . . . ?
C7 C8 C13 C15 -126.92(18) . . . . ?
C9 C8 C13 C14 -69.9(2) . . . . ?
C7 C8 C13 C14 108.45(19) . . . . ?
C11 C12 C16 C18 -52.3(2) . . . . ?
C7 C12 C16 C18 128.56(17) . . . . ?
C11 C12 C16 C17 71.67(19) . . . . ?
C7 C12 C16 C17 -107.42(16) . . . . ?
C5 C6 C19 C24 -83.01(14) . . . . ?
C1 C6 C19 C24 96.62(14) . . . . ?
C5 C6 C19 C20 97.17(14) . . . . ?
C1 C6 C19 C20 -83.20(14) . . . . ?
C24 C19 C20 C21 -0.80(19) . . . . ?
C6 C19 C20 C21 179.02(12) . . . . ?
C24 C19 C20 C25 175.32(12) . . . . ?
C6 C19 C20 C25 -4.86(18) . . . . ?
C19 C20 C21 C22 0.6(2) . . . . ?
C25 C20 C21 C22 -175.53(14) . . . . ?
C20 C21 C22 C23 0.0(2) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?
C22 C23 C24 C19 0.2(2) . . . . ?
C22 C23 C24 C28 -178.54(13) . . . . ?
C20 C19 C24 C23 0.37(18) . . . . ?
C6 C19 C24 C23 -179.44(11) . . . . ?
C20 C19 C24 C28 179.13(12) . . . . ?
C6 C19 C24 C28 -0.68(18) . . . . ?
C21 C20 C25 C27 81.73(17) . . . . ?
C19 C20 C25 C27 -94.29(15) . . . . ?
C21 C20 C25 C26 -42.61(19) . . . . ?
C19 C20 C25 C26 141.37(14) . . . . ?
C23 C24 C28 C29 -58.60(19) . . . . ?
C19 C24 C28 C29 122.67(16) . . . . ?
C23 C24 C28 C30 66.53(18) . . . . ?
C19 C24 C28 C30 -112.21(15) . . . . ?
C6 C1 P1 O1 91.22(10) . . . . ?
C2 C1 P1 O1 -90.50(11) . . . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.041


####################################################################### 
# 
# 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_ks1572_cmpd_9MesTer
_database_code_depnum_ccdc_archive 'CCDC 2166512'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C54 H68 Cl2 Ga P4), 4(Cl4 Ga)'
_chemical_formula_sum            'C54 H68 Cl6 Ga2 P4'
_chemical_formula_weight         1193.10
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9253(12)
_cell_length_b                   21.2504(19)
_cell_length_c                   24.984(2)
_cell_angle_alpha                109.535(7)
_cell_angle_beta                 97.030(7)
_cell_angle_gamma                90.092(7)
_cell_volume                     6412.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13037
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.53
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.4878
_exptl_absorpt_correction_T_min  0.4283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.1210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71835
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.548
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 329 frames, detector distance = 110 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.756
_reflns_d_resolution_low         13.157
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              28
_reflns_limit_k_min              -28
_reflns_limit_l_max              32
_reflns_limit_l_min              -32
_reflns_number_gt                11059
_reflns_number_total             23897
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         23897
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      0.896
_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)+(0.0953P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1839
_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. Uiso/Uaniso restraints and constraints
C83 \\sim C82 \\sim C81 \\sim C89 \\sim C87 \\sim C88 \\sim C92 \\sim C93 \\sim
C27 \\sim C28 \\sim C29 \\sim C3 \\sim C4 \\sim C5 \\sim C23 \\sim C18 \\sim
C19 \\sim C20 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C83, C82, C81, C89, C87, C88, C92, C93, C27, C28, C29, C3, C4, C5, C23, C18,
 C19, C20, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 2
4.a Me refined with riding coordinates:
 C76(H76A,H76B,H76C), C38(H38A,H38B,H38C), C15(H15A,H15B,H15C), C48(H48A,H48B,
 H48C), C68(H68A,H68B,H68C), C92(H92A,H92B,H92C)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C35(H35), C87(H87), C89(H89), C5(H5), C4(H4), C3(H3),
 C11(H11), C96(H96), C98(H98), C65(H65), C57(H57), C58(H58), C59(H59), C72(H72),
  C9(H9), C63(H63), C33(H33), C83(H83), C82(H82), C81(H81), C44(H44), C74(H74),
 C42(H42), C29(H29), C27(H27), C28(H28)
4.c Fitted hexagon refined as free rotating group:
 C16(C21,C20,C19,C18,C17), C85(C86,C87,C88,C89,C90), C1(C6,C5,C4,C3,C2),
 C97(C96,C95,C94,C99,C98), C55(C56,C57,C58,C59,C60), C79(C84,C83,C82,C81,C80)
4.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C108(H10A,H10B,
 H10C), C104(H10D,H10E,H10F), C106(H10G,H10H,H10I), C22(H22A,H22B,H22C),
 C67(H67A,H67B,H67C), C52(H52A,H52B,H52C), C50(H50A,H50B,H50C), C103(H10J,H10K,
 H10L), C107(H10M,H10N,H10O), C105(H10P,H10Q,H10R), C53(H53A,H53B,H53C),
 C77(H77A,H77B,H77C), C91(H91A,H91B,H91C), C101(H10S,H10T,H10U), C69(H69A,H69B,
 H69C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C37(H37A,H37B,H37C), C13(H13A,
 H13B,H13C), C102(H10V,H10W,H10X), C75(H75A,H75B,H75C), C14(H14A,H14B,H14C),
 C24(H24A,H24B,H24C), C100(H10Y,H,HA), C47(H47A,H47B,H47C), C23(H23A,H23B,H23C),
  C93(H93A,H93B,H93C)
;
_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
Ga3 Ga 0.54263(6) 0.18723(3) 0.97621(3) 0.04180(18) Uani 1 1 d . . . . .
Ga1 Ga 0.94296(6) 0.31102(3) 0.50584(3) 0.04302(19) Uani 1 1 d . . . . .
Ga2 Ga 0.84725(7) 0.07192(4) 0.68582(3) 0.0577(2) Uani 1 1 d . . . . .
Ga4 Ga 0.64749(7) 0.44638(4) 0.80640(3) 0.0631(2) Uani 1 1 d . . . . .
P1 P 1.02358(13) 0.29086(7) 0.58980(6) 0.0403(4) Uani 1 1 d . . . . .
P5 P 0.46707(13) 0.21762(7) 0.89644(6) 0.0388(4) Uani 1 1 d . . . . .
P7 P 0.66485(13) 0.27945(8) 1.02585(6) 0.0398(4) Uani 1 1 d . . . . .
P3 P 0.82604(13) 0.21543(7) 0.45892(6) 0.0390(4) Uani 1 1 d . . . . .
P4 P 0.93088(14) 0.13691(8) 0.42488(7) 0.0432(4) Uani 1 1 d . . . . .
Cl8 Cl 0.63449(14) 0.09774(8) 0.96017(7) 0.0526(4) Uani 1 1 d . . . . .
Cl1 Cl 1.07649(14) 0.32441(8) 0.46390(7) 0.0549(4) Uani 1 1 d . . . . .
P2 P 0.90375(13) 0.31366(8) 0.64590(7) 0.0437(4) Uani 1 1 d . . . . .
Cl7 Cl 0.41062(13) 0.17456(8) 1.01913(7) 0.0527(4) Uani 1 1 d . . . . .
P6 P 0.58993(13) 0.20134(8) 0.84254(7) 0.0431(4) Uani 1 1 d . . . . .
Cl2 Cl 0.84492(15) 0.39684(8) 0.51577(7) 0.0578(5) Uani 1 1 d . . . . .
P8 P 0.56477(14) 0.35934(8) 1.06315(7) 0.0471(4) Uani 1 1 d . . . . .
Cl11 Cl 0.94993(16) 0.06932(9) 0.62205(8) 0.0696(5) Uani 1 1 d . . . . .
Cl6 Cl 0.55667(17) 0.44344(10) 0.87400(9) 0.0801(6) Uani 1 1 d . . . . .
Cl12 Cl 0.8515(2) 0.17355(9) 0.74487(8) 0.0876(7) Uani 1 1 d . . . . .
Cl9 Cl 0.9032(2) 0.00558(10) 0.73064(10) 0.0927(7) Uani 1 1 d . . . . .
Cl10 Cl 0.68873(18) 0.04208(15) 0.64557(10) 0.1060(8) Uani 1 1 d . . . . .
Cl4 Cl 0.6648(3) 0.34525(10) 0.75232(10) 0.1167(11) Uani 1 1 d . . . . .
Cl5 Cl 0.8012(2) 0.49093(17) 0.84374(11) 0.1249(10) Uani 1 1 d . . . . .
Cl3 Cl 0.5704(3) 0.50492(14) 0.76042(13) 0.1383(12) Uani 1 1 d . . . . .
C70 C 0.2632(5) 0.2864(3) 0.9031(3) 0.0457(16) Uani 1 1 d . . . . .
C71 C 0.2875(5) 0.3379(3) 0.8825(3) 0.0477(16) Uani 1 1 d . . . . .
C16 C 0.8273(3) 0.2168(2) 0.31903(17) 0.0462(16) Uani 1 1 d G . . . .
C21 C 0.8431(4) 0.15458(17) 0.27981(18) 0.062(2) Uani 1 1 d G . . . .
C20 C 0.9343(5) 0.1440(2) 0.25438(16) 0.075(2) Uani 1 1 d G U . . .
H20 H 0.9448 0.1024 0.2281 0.090 Uiso 1 1 calc R U . . .
C19 C 1.0097(3) 0.1955(3) 0.2682(2) 0.079(2) Uani 1 1 d G U . . .
C18 C 0.9939(3) 0.2577(2) 0.3074(2) 0.0671(19) Uani 1 1 d G U . . .
H18 H 1.0444 0.2923 0.3166 0.080 Uiso 1 1 calc R U . . .
C17 C 0.9027(3) 0.26836(15) 0.33281(16) 0.0424(15) Uani 1 1 d G . . . .
C7 C 0.6025(5) 0.2254(3) 0.4787(3) 0.0497(16) Uani 1 1 d . . . . .
C35 C 1.2172(5) 0.1136(3) 0.5860(3) 0.0515(17) Uani 1 1 d . . . . .
H35 H 1.2014 0.0857 0.6060 0.062 Uiso 1 1 calc R U . . .
C34 C 1.2482(5) 0.0867(3) 0.5333(3) 0.0508(17) Uani 1 1 d . . . . .
C49 C 1.0422(5) 0.1511(3) 0.3948(3) 0.0487(16) Uani 1 1 d . . . . .
H49A H 1.0206 0.1646 0.3623 0.073 Uiso 1 1 calc R U . . .
H49B H 1.0792 0.1106 0.3829 0.073 Uiso 1 1 calc R U . . .
H49C H 1.0870 0.1856 0.4229 0.073 Uiso 1 1 calc R U . . .
C85 C 0.6575(3) 0.2650(2) 1.16102(18) 0.0448(15) Uani 1 1 d G . . . .
C86 C 0.6410(5) 0.32545(18) 1.20242(19) 0.079(3) Uani 1 1 d G . . . .
C87 C 0.5496(5) 0.3338(2) 1.22763(18) 0.110(3) Uani 1 1 d G U . . .
H87 H 0.5386 0.3742 1.2553 0.132 Uiso 1 1 calc R U . . .
C88 C 0.4747(4) 0.2816(3) 1.2114(2) 0.106(3) Uani 1 1 d G U . . .
C89 C 0.4911(3) 0.2211(3) 1.1700(2) 0.087(3) Uani 1 1 d G U . . .
H89 H 0.4409 0.1862 1.1592 0.104 Uiso 1 1 calc R U . . .
C90 C 0.5825(3) 0.21281(17) 1.14483(16) 0.0467(16) Uani 1 1 d G . . . .
C8 C 0.5895(5) 0.2798(3) 0.5270(3) 0.0544(18) Uani 1 1 d . . . . .
C10 C 0.5513(5) 0.2032(4) 0.5765(3) 0.0586(19) Uani 1 1 d . . . . .
C61 C 0.4098(6) 0.0581(3) 0.7983(3) 0.0581(19) Uani 1 1 d . . . . .
C64 C 0.5570(6) -0.0404(3) 0.7695(3) 0.0570(18) Uani 1 1 d . . . . .
C51 C 0.9795(6) 0.1145(3) 0.4858(2) 0.0516(17) Uani 1 1 d . . . . .
H51A H 1.0230 0.1508 0.5128 0.077 Uiso 1 1 calc R U . . .
H51B H 1.0197 0.0754 0.4739 0.077 Uiso 1 1 calc R U . . .
H51C H 0.9221 0.1053 0.5035 0.077 Uiso 1 1 calc R U . . .
C32 C 1.2646(5) 0.1973(3) 0.5262(3) 0.0507(17) Uani 1 1 d . . . . .
C54 C 0.8195(5) 0.2398(3) 0.6175(3) 0.0486(16) Uani 1 1 d . . . . .
H54A H 0.7876 0.2358 0.5797 0.073 Uiso 1 1 calc R U . . .
H54B H 0.7663 0.2427 0.6418 0.073 Uiso 1 1 calc R U . . .
H54C H 0.8595 0.2013 0.6159 0.073 Uiso 1 1 calc R U . . .
C1 C 0.7228(3) 0.2251(2) 0.40356(16) 0.0451(15) Uani 1 1 d G . . . .
C6 C 0.7325(3) 0.2293(3) 0.35002(17) 0.0551(18) Uani 1 1 d G . . . .
C5 C 0.6462(4) 0.2425(3) 0.31707(16) 0.092(2) Uani 1 1 d G U . . .
H5 H 0.6527 0.2453 0.2812 0.110 Uiso 1 1 calc R U . . .
C4 C 0.5502(3) 0.2516(3) 0.3377(2) 0.105(3) Uani 1 1 d G U . . .
H4 H 0.4925 0.2604 0.3156 0.126 Uiso 1 1 calc R U . . .
C3 C 0.5405(3) 0.2474(3) 0.3912(2) 0.093(2) Uani 1 1 d G U . . .
H3 H 0.4763 0.2535 0.4050 0.111 Uiso 1 1 calc R U . . .
C2 C 0.6268(3) 0.2342(3) 0.42415(15) 0.0614(19) Uani 1 1 d G . . . .
C12 C 0.5820(5) 0.1603(4) 0.4785(3) 0.0531(17) Uani 1 1 d . . . . .
C78 C 0.2284(5) 0.3032(3) 0.9562(3) 0.0524(17) Uani 1 1 d . . . . .
C62 C 0.4416(6) 0.0381(3) 0.7430(3) 0.0567(18) Uani 1 1 d . . . . .
C11 C 0.5583(5) 0.1511(3) 0.5272(3) 0.0527(17) Uani 1 1 d . . . . .
H11 H 0.5464 0.1077 0.5267 0.063 Uiso 1 1 calc R U . . .
C36 C 1.2086(5) 0.1826(4) 0.6106(3) 0.0564(19) Uani 1 1 d . . . . .
C66 C 0.4441(5) 0.0250(3) 0.8364(3) 0.0532(18) Uani 1 1 d . . . . .
C108 C 0.6755(5) 0.2741(3) 0.8750(3) 0.0460(15) Uani 1 1 d . . . . .
H10A H 0.6386 0.3130 0.8743 0.069 Uiso 1 1 calc R U . . .
H10B H 0.7341 0.2702 0.8541 0.069 Uiso 1 1 calc R U . . .
H10C H 0.6996 0.2780 0.9139 0.069 Uiso 1 1 calc R U . . .
C97 C 0.9473(4) 0.3167(2) 0.92148(16) 0.0563(18) Uani 1 1 d G . . . .
C96 C 0.9419(4) 0.3661(2) 0.9741(2) 0.066(2) Uani 1 1 d G . . . .
H96 H 0.9559 0.4107 0.9786 0.079 Uiso 1 1 calc R U . . .
C95 C 0.9158(4) 0.3488(3) 1.01986(15) 0.072(2) Uani 1 1 d G . . . .
C94 C 0.8950(4) 0.2822(3) 1.01305(17) 0.067(2) Uani 1 1 d G . . . .
C99 C 0.9004(4) 0.2328(2) 0.9604(2) 0.062(2) Uani 1 1 d G . . . .
C98 C 0.9265(3) 0.2501(2) 0.91467(15) 0.0574(18) Uani 1 1 d G . . . .
H98 H 0.9300 0.2171 0.8795 0.069 Uiso 1 1 calc R U . . .
C65 C 0.5180(5) -0.0236(3) 0.8212(3) 0.0566(18) Uani 1 1 d . . . . .
H65 H 0.5416 -0.0454 0.8467 0.068 Uiso 1 1 calc R U . . .
C31 C 1.2293(5) 0.2253(3) 0.5809(3) 0.0525(18) Uani 1 1 d . . . . .
C45 C 1.0334(6) 0.4915(3) 0.6396(3) 0.0589(19) Uani 1 1 d . . . . .
C55 C 0.3424(3) 0.17361(19) 0.85357(17) 0.0476(16) Uani 1 1 d G . . . .
C56 C 0.2585(3) 0.21489(16) 0.86387(17) 0.0505(16) Uani 1 1 d G . . . .
C57 C 0.1601(3) 0.1922(2) 0.8340(2) 0.073(2) Uani 1 1 d G . . . .
H57 H 0.1040 0.2198 0.8409 0.088 Uiso 1 1 calc R U . . .
C58 C 0.1456(3) 0.1282(2) 0.7938(2) 0.097(3) Uani 1 1 d G . . . .
H58 H 0.0798 0.1130 0.7739 0.116 Uiso 1 1 calc R U . . .
C59 C 0.2295(3) 0.08690(17) 0.7835(2) 0.078(3) Uani 1 1 d G . . . .
H59 H 0.2198 0.0441 0.7567 0.094 Uiso 1 1 calc R U . . .
C60 C 0.3279(3) 0.10961(18) 0.81340(19) 0.0517(17) Uani 1 1 d G . . . .
C104 C 0.5178(5) 0.3889(3) 1.0056(3) 0.0553(18) Uani 1 1 d . . . . .
H10D H 0.5759 0.4042 0.9919 0.083 Uiso 1 1 calc R U . . .
H10E H 0.4727 0.4251 1.0191 0.083 Uiso 1 1 calc R U . . .
H10F H 0.4798 0.3532 0.9749 0.083 Uiso 1 1 calc R U . . .
C72 C 0.2808(6) 0.4029(3) 0.9156(3) 0.0553(18) Uani 1 1 d . . . . .
H72 H 0.3011 0.4365 0.9024 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5692(5) 0.2663(4) 0.5756(3) 0.063(2) Uani 1 1 d . . . . .
H9 H 0.5676 0.3021 0.6093 0.076 Uiso 1 1 calc R U . . .
C25 C 1.1474(5) 0.3398(3) 0.6213(3) 0.0571(18) Uani 1 1 d . . . . .
C63 C 0.5165(6) -0.0099(3) 0.7311(3) 0.065(2) Uani 1 1 d . . . . .
H63 H 0.5404 -0.0221 0.6956 0.078 Uiso 1 1 calc R U . . .
C106 C 0.6684(5) 0.1307(3) 0.8345(3) 0.0557(18) Uani 1 1 d . . . . .
H10G H 0.6993 0.1311 0.8716 0.084 Uiso 1 1 calc R U . . .
H10H H 0.7224 0.1326 0.8119 0.084 Uiso 1 1 calc R U . . .
H10I H 0.6258 0.0905 0.8158 0.084 Uiso 1 1 calc R U . . .
C22 C 0.8782(6) 0.3381(3) 0.3669(3) 0.067(2) Uani 1 1 d . . . . .
H22A H 0.8304 0.3557 0.3435 0.101 Uiso 1 1 calc R U . . .
H22B H 0.9414 0.3657 0.3793 0.101 Uiso 1 1 calc R U . . .
H22C H 0.8472 0.3376 0.3997 0.101 Uiso 1 1 calc R U . . .
C33 C 1.2698(5) 0.1289(3) 0.5041(3) 0.0540(18) Uani 1 1 d . . . . .
H33 H 1.2889 0.1102 0.4676 0.065 Uiso 1 1 calc R U . . .
C67 C 0.3926(6) 0.0333(3) 0.8890(3) 0.066(2) Uani 1 1 d . . . . .
H67A H 0.3305 0.0048 0.8788 0.098 Uiso 1 1 calc R U . . .
H67B H 0.3748 0.0790 0.9053 0.098 Uiso 1 1 calc R U . . .
H67C H 0.4397 0.0213 0.9165 0.098 Uiso 1 1 calc R U . . .
C79 C 0.7660(3) 0.2669(3) 1.08080(18) 0.0526(17) Uani 1 1 d G . . . .
C84 C 0.7540(3) 0.2563(3) 1.1317(2) 0.069(2) Uani 1 1 d G . . . .
C83 C 0.8390(5) 0.2395(4) 1.1632(2) 0.129(3) Uani 1 1 d G U . . .
H83 H 0.8309 0.2323 1.1972 0.154 Uiso 1 1 calc R U . . .
C82 C 0.9361(4) 0.2334(4) 1.1438(3) 0.144(3) Uani 1 1 d G U . . .
H82 H 0.9930 0.2221 1.1649 0.172 Uiso 1 1 calc R U . . .
C81 C 0.9481(3) 0.2440(4) 1.0930(3) 0.138(3) Uani 1 1 d G U . . .
H81 H 1.0131 0.2399 1.0800 0.166 Uiso 1 1 calc R U . . .
C80 C 0.8631(4) 0.2608(3) 1.06144(19) 0.091(3) Uani 1 1 d G . . . .
C52 C 0.8229(5) 0.3832(3) 0.6514(3) 0.0581(18) Uani 1 1 d . . . . .
H52A H 0.8658 0.4237 0.6639 0.087 Uiso 1 1 calc R U . . .
H52B H 0.7753 0.3856 0.6786 0.087 Uiso 1 1 calc R U . . .
H52C H 0.7842 0.3777 0.6146 0.087 Uiso 1 1 calc R U . . .
C44 C 0.9601(6) 0.5374(3) 0.6622(3) 0.071(2) Uani 1 1 d . . . . .
H44 H 0.9245 0.5591 0.6393 0.085 Uiso 1 1 calc R U . . .
C73 C 0.2449(6) 0.4204(3) 0.9682(3) 0.059(2) Uani 1 1 d . . . . .
C50 C 0.8588(6) 0.0639(3) 0.3747(3) 0.0537(18) Uani 1 1 d . . . . .
H50A H 0.8077 0.0492 0.3934 0.081 Uiso 1 1 calc R U . . .
H50B H 0.9059 0.0289 0.3613 0.081 Uiso 1 1 calc R U . . .
H50C H 0.8243 0.0748 0.3429 0.081 Uiso 1 1 calc R U . . .
C103 C 0.6412(6) 0.4280(3) 1.1151(3) 0.0597(19) Uani 1 1 d . . . . .
H10J H 0.6721 0.4145 1.1462 0.090 Uiso 1 1 calc R U . . .
H10K H 0.5973 0.4647 1.1292 0.090 Uiso 1 1 calc R U . . .
H10L H 0.6953 0.4416 1.0976 0.090 Uiso 1 1 calc R U . . .
C40 C 1.0834(6) 0.4571(3) 0.6749(3) 0.061(2) Uani 1 1 d . . . . .
C74 C 0.2216(5) 0.3712(4) 0.9894(3) 0.0560(18) Uani 1 1 d . . . . .
H74 H 0.2013 0.3825 1.0258 0.067 Uiso 1 1 calc R U . . .
C107 C 0.5417(5) 0.2024(3) 0.7730(2) 0.0528(17) Uani 1 1 d . . . . .
H10M H 0.4850 0.1697 0.7565 0.079 Uiso 1 1 calc R U . . .
H10N H 0.5966 0.1921 0.7492 0.079 Uiso 1 1 calc R U . . .
H10O H 0.5176 0.2460 0.7759 0.079 Uiso 1 1 calc R U . . .
C76 C 0.3224(6) 0.3220(3) 0.8249(3) 0.0599(19) Uani 1 1 d . . . . .
H76A H 0.3230 0.2744 0.8070 0.090 Uiso 1 1 calc R U . . .
H76B H 0.2753 0.3402 0.8016 0.090 Uiso 1 1 calc R U . . .
H76C H 0.3914 0.3413 0.8290 0.090 Uiso 1 1 calc R U . . .
C105 C 0.4519(6) 0.3447(3) 1.0934(3) 0.0604(19) Uani 1 1 d . . . . .
H10P H 0.4042 0.3132 1.0642 0.091 Uiso 1 1 calc R U . . .
H10Q H 0.4182 0.3860 1.1085 0.091 Uiso 1 1 calc R U . . .
H10R H 0.4727 0.3272 1.1236 0.091 Uiso 1 1 calc R U . . .
C43 C 0.9386(7) 0.5518(3) 0.7190(4) 0.074(2) Uani 1 1 d . . . . .
C53 C 0.9531(6) 0.3195(3) 0.7185(2) 0.0564(18) Uani 1 1 d . . . . .
H53A H 0.9860 0.2789 0.7182 0.085 Uiso 1 1 calc R U . . .
H53B H 0.8964 0.3262 0.7410 0.085 Uiso 1 1 calc R U . . .
H53C H 1.0031 0.3565 0.7348 0.085 Uiso 1 1 calc R U . . .
C77 C 0.1909(6) 0.2504(4) 0.9789(4) 0.076(2) Uani 1 1 d . . . . .
H77A H 0.2005 0.2675 1.0200 0.114 Uiso 1 1 calc R U . . .
H77B H 0.2303 0.2112 0.9659 0.114 Uiso 1 1 calc R U . . .
H77C H 0.1183 0.2393 0.9652 0.114 Uiso 1 1 calc R U . . .
C30 C 1.2334(5) 0.2990(3) 0.6091(3) 0.070(2) Uani 1 1 d . . . . .
C41 C 1.0690(6) 0.4743(3) 0.7326(3) 0.066(2) Uani 1 1 d . . . . .
C91 C 0.6074(7) 0.1436(3) 1.1087(3) 0.075(2) Uani 1 1 d . . . . .
H91A H 0.6470 0.1224 1.1325 0.112 Uiso 1 1 calc R U . . .
H91B H 0.6474 0.1464 1.0796 0.112 Uiso 1 1 calc R U . . .
H91C H 0.5437 0.1178 1.0911 0.112 Uiso 1 1 calc R U . . .
C101 C 0.9717(6) 0.3374(4) 0.8720(3) 0.070(2) Uani 1 1 d . . . . .
H10S H 0.9446 0.3805 0.8757 0.105 Uiso 1 1 calc R U . . .
H10T H 0.9401 0.3052 0.8366 0.105 Uiso 1 1 calc R U . . .
H10U H 1.0459 0.3396 0.8721 0.105 Uiso 1 1 calc R U . . .
C69 C 0.3953(6) 0.0629(3) 0.6964(3) 0.070(2) Uani 1 1 d . . . . .
H69A H 0.4486 0.0673 0.6741 0.105 Uiso 1 1 calc R U . . .
H69B H 0.3667 0.1057 0.7130 0.105 Uiso 1 1 calc R U . . .
H69C H 0.3411 0.0318 0.6722 0.105 Uiso 1 1 calc R U . . .
C42 C 0.9953(7) 0.5200(3) 0.7522(4) 0.077(3) Uani 1 1 d . . . . .
H42 H 0.9828 0.5300 0.7900 0.093 Uiso 1 1 calc R U . . .
C39 C 1.2986(6) 0.2389(4) 0.4926(4) 0.075(2) Uani 1 1 d . . . . .
H39A H 1.2640 0.2804 0.5028 0.113 Uiso 1 1 calc R U . . .
H39B H 1.2807 0.2152 0.4524 0.113 Uiso 1 1 calc R U . . .
H39C H 1.3727 0.2477 0.5011 0.113 Uiso 1 1 calc R U . . .
C46 C 1.0649(7) 0.4844(3) 0.5832(3) 0.079(3) Uani 1 1 d . . . . .
H46A H 1.0147 0.5044 0.5630 0.118 Uiso 1 1 calc R U . . .
H46B H 1.0683 0.4379 0.5615 0.118 Uiso 1 1 calc R U . . .
H46C H 1.1322 0.5064 0.5884 0.118 Uiso 1 1 calc R U . . .
C38 C 1.2596(7) 0.0099(3) 0.5075(3) 0.081(3) Uani 1 1 d . . . . .
H38A H 1.2820 -0.0007 0.4703 0.122 Uiso 1 1 calc R U . . .
H38B H 1.3103 -0.0041 0.5321 0.122 Uiso 1 1 calc R U . . .
H38C H 1.1935 -0.0128 0.5040 0.122 Uiso 1 1 calc R U . . .
C37 C 1.1789(7) 0.2097(4) 0.6715(3) 0.083(3) Uani 1 1 d . . . . .
H37A H 1.1908 0.2573 0.6863 0.125 Uiso 1 1 calc R U . . .
H37B H 1.2209 0.1899 0.6955 0.125 Uiso 1 1 calc R U . . .
H37C H 1.1066 0.1986 0.6706 0.125 Uiso 1 1 calc R U . . .
C13 C 0.5936(7) 0.3514(4) 0.5262(4) 0.087(3) Uani 1 1 d . . . . .
H13A H 0.6446 0.3557 0.5026 0.131 Uiso 1 1 calc R U . . .
H13B H 0.6125 0.3818 0.5645 0.131 Uiso 1 1 calc R U . . .
H13C H 0.5264 0.3617 0.5111 0.131 Uiso 1 1 calc R U . . .
C15 C 0.5823(7) 0.1006(4) 0.4248(3) 0.078(2) Uani 1 1 d . . . . .
H15A H 0.6003 0.1152 0.3945 0.116 Uiso 1 1 calc R U . . .
H15B H 0.6325 0.0701 0.4317 0.116 Uiso 1 1 calc R U . . .
H15C H 0.5142 0.0787 0.4139 0.116 Uiso 1 1 calc R U . . .
C26 C 1.1632(6) 0.4081(4) 0.6527(4) 0.078(3) Uani 1 1 d . . . . .
C102 C 0.8916(6) 0.1580(4) 0.9521(4) 0.094(3) Uani 1 1 d . . . . .
H10V H 0.8998 0.1324 0.9133 0.140 Uiso 1 1 calc R U . . .
H10W H 0.8244 0.1472 0.9602 0.140 Uiso 1 1 calc R U . . .
H10X H 0.9451 0.1477 0.9777 0.140 Uiso 1 1 calc R U . . .
C48 C 0.8587(8) 0.6014(4) 0.7422(4) 0.110(4) Uani 1 1 d . . . . .
H48A H 0.8280 0.6178 0.7127 0.166 Uiso 1 1 calc R U . . .
H48B H 0.8054 0.5801 0.7546 0.166 Uiso 1 1 calc R U . . .
H48C H 0.8917 0.6380 0.7740 0.166 Uiso 1 1 calc R U . . .
C75 C 0.2333(8) 0.4931(4) 1.0032(3) 0.097(3) Uani 1 1 d . . . . .
H75A H 0.1873 0.4956 1.0312 0.145 Uiso 1 1 calc R U . . .
H75B H 0.2048 0.5166 0.9783 0.145 Uiso 1 1 calc R U . . .
H75C H 0.3004 0.5131 1.0222 0.145 Uiso 1 1 calc R U . . .
C14 C 0.5254(7) 0.1922(4) 0.6311(3) 0.085(3) Uani 1 1 d . . . . .
H14A H 0.4608 0.1663 0.6228 0.127 Uiso 1 1 calc R U . . .
H14B H 0.5188 0.2347 0.6600 0.127 Uiso 1 1 calc R U . . .
H14C H 0.5803 0.1688 0.6447 0.127 Uiso 1 1 calc R U . . .
C68 C 0.6405(7) -0.0900(4) 0.7552(4) 0.093(3) Uani 1 1 d . . . . .
H68A H 0.6576 -0.0952 0.7176 0.139 Uiso 1 1 calc R U . . .
H68B H 0.7016 -0.0743 0.7828 0.139 Uiso 1 1 calc R U . . .
H68C H 0.6158 -0.1323 0.7559 0.139 Uiso 1 1 calc R U . . .
C24 C 0.7530(8) 0.1033(4) 0.2556(3) 0.108(4) Uani 1 1 d . . . . .
H24A H 0.7067 0.1156 0.2281 0.163 Uiso 1 1 calc R U . . .
H24B H 0.7158 0.1014 0.2861 0.163 Uiso 1 1 calc R U . . .
H24C H 0.7794 0.0602 0.2374 0.163 Uiso 1 1 calc R U . . .
C100 C 0.9225(7) 0.4023(5) 1.0783(3) 0.107(3) Uani 1 1 d . . . . .
H10Y H 0.9871 0.3996 1.1007 0.161 Uiso 1 1 calc R U . . .
H H 0.8652 0.3957 1.0972 0.161 Uiso 1 1 calc R U . . .
HA H 0.9195 0.4455 1.0739 0.161 Uiso 1 1 calc R U . . .
C47 C 1.1334(8) 0.4486(4) 0.7741(4) 0.107(4) Uani 1 1 d . . . . .
H47A H 1.1503 0.4034 0.7549 0.161 Uiso 1 1 calc R U . . .
H47B H 1.0946 0.4500 0.8049 0.161 Uiso 1 1 calc R U . . .
H47C H 1.1965 0.4759 0.7892 0.161 Uiso 1 1 calc R U . . .
C29 C 1.3315(7) 0.3282(4) 0.6266(5) 0.118(3) Uani 1 1 d . U . . .
H29 H 1.3881 0.3014 0.6174 0.141 Uiso 1 1 calc R U . . .
C27 C 1.2664(8) 0.4357(5) 0.6706(5) 0.128(3) Uani 1 1 d . U . . .
H27 H 1.2782 0.4809 0.6914 0.153 Uiso 1 1 calc R U . . .
C23 C 1.1149(8) 0.1840(6) 0.2471(4) 0.129(4) Uani 1 1 d . U . . .
H23A H 1.1386 0.2231 0.2402 0.194 Uiso 1 1 calc R U . . .
H23B H 1.1091 0.1465 0.2122 0.194 Uiso 1 1 calc R U . . .
H23C H 1.1639 0.1752 0.2756 0.194 Uiso 1 1 calc R U . . .
C28 C 1.3511(8) 0.3945(5) 0.6569(5) 0.135(3) Uani 1 1 d . U . . .
H28 H 1.4193 0.4121 0.6683 0.162 Uiso 1 1 calc R U . . .
C93 C 0.7272(12) 0.3773(5) 1.2284(4) 0.169(7) Uani 1 1 d . . . . .
H93A H 0.7688 0.3672 1.2588 0.254 Uiso 1 1 calc R U . . .
H93B H 0.6984 0.4203 1.2434 0.254 Uiso 1 1 calc R U . . .
H93C H 0.7700 0.3777 1.1997 0.254 Uiso 1 1 calc R U . . .
C92 C 0.3675(10) 0.2938(7) 1.2309(5) 0.169(5) Uani 1 1 d . U . . .
H92A H 0.3681 0.3373 1.2594 0.253 Uiso 1 1 calc R U . . .
H92B H 0.3167 0.2911 1.1988 0.253 Uiso 1 1 calc R U . . .
H92C H 0.3500 0.2605 1.2469 0.253 Uiso 1 1 calc R U . . .


_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
Ga3 P5 2.3936(17) . ?
Ga3 P7 2.3998(18) . ?
Ga3 Cl8 2.1910(16) . ?
Ga3 Cl7 2.1849(18) . ?
Ga1 P1 2.3951(17) . ?
Ga1 P3 2.3975(17) . ?
Ga1 Cl1 2.1905(18) . ?
Ga1 Cl2 2.1853(17) . ?
Ga2 Cl11 2.182(2) . ?
Ga2 Cl12 2.1661(19) . ?
Ga2 Cl9 2.150(2) . ?
Ga2 Cl10 2.163(3) . ?
Ga4 Cl6 2.188(2) . ?
Ga4 Cl4 2.151(2) . ?
Ga4 Cl5 2.159(3) . ?
Ga4 Cl3 2.130(3) . ?
P1 P2 2.163(2) . ?
P1 C25 1.845(7) . ?
P5 P6 2.161(2) . ?
P5 C55 1.876(3) . ?
P7 P8 2.161(2) . ?
P7 C79 1.863(4) . ?
P3 P4 2.164(2) . ?
P3 C1 1.864(3) . ?
P4 C49 1.772(7) . ?
P4 C51 1.787(6) . ?
P4 C50 1.804(6) . ?
P2 C54 1.793(6) . ?
P2 C52 1.789(6) . ?
P2 C53 1.811(6) . ?
P6 C108 1.790(6) . ?
P6 C106 1.781(6) . ?
P6 C107 1.779(6) . ?
P8 C104 1.796(6) . ?
P8 C103 1.790(7) . ?
P8 C105 1.795(7) . ?
C70 C71 1.405(9) . ?
C70 C78 1.384(9) . ?
C70 C56 1.505(7) . ?
C71 C72 1.363(8) . ?
C71 C76 1.491(9) . ?
C16 C21 1.3900 . ?
C16 C17 1.3900 . ?
C16 C6 1.506(4) . ?
C21 C20 1.3900 . ?
C21 C24 1.514(9) . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
C19 C23 1.508(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 C22 1.499(7) . ?
C7 C8 1.392(9) . ?
C7 C2 1.505(7) . ?
C7 C12 1.407(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.358(8) . ?
C35 C36 1.399(9) . ?
C34 C33 1.379(9) . ?
C34 C38 1.556(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C85 C84 1.504(5) . ?
C86 C87 1.3900 . ?
C86 C93 1.489(11) . ?
C87 H87 0.9300 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C88 C92 1.518(11) . ?
C89 H89 0.9300 . ?
C89 C90 1.3900 . ?
C90 C91 1.505(7) . ?
C8 C9 1.392(9) . ?
C8 C13 1.530(10) . ?
C10 C11 1.368(9) . ?
C10 C9 1.368(10) . ?
C10 C14 1.533(9) . ?
C61 C62 1.416(10) . ?
C61 C66 1.393(9) . ?
C61 C60 1.512(7) . ?
C64 C65 1.378(9) . ?
C64 C63 1.381(10) . ?
C64 C68 1.500(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C32 C31 1.429(9) . ?
C32 C33 1.375(8) . ?
C32 C39 1.506(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C12 C11 1.363(9) . ?
C12 C15 1.507(9) . ?
C78 C74 1.414(9) . ?
C78 C77 1.519(9) . ?
C62 C63 1.392(10) . ?
C62 C69 1.495(9) . ?
C11 H11 0.9300 . ?
C36 C31 1.392(9) . ?
C36 C37 1.533(9) . ?
C66 C65 1.397(9) . ?
C66 C67 1.504(9) . ?
C108 H10A 0.9600 . ?
C108 H10B 0.9600 . ?
C108 H10C 0.9600 . ?
C97 C96 1.3900 . ?
C97 C98 1.3900 . ?
C97 C101 1.510(7) . ?
C96 H96 0.9300 . ?
C96 C95 1.3900 . ?
C95 C94 1.3900 . ?
C95 C100 1.512(9) . ?
C94 C99 1.3900 . ?
C94 C80 1.525(5) . ?
C99 C98 1.3900 . ?
C99 C102 1.534(9) . ?
C98 H98 0.9300 . ?
C65 H65 0.9300 . ?
C31 C30 1.485(9) . ?
C45 C44 1.390(10) . ?
C45 C40 1.421(10) . ?
C45 C46 1.474(9) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C104 H10F 0.9600 . ?
C72 H72 0.9300 . ?
C72 C73 1.379(9) . ?
C9 H9 0.9300 . ?
C25 C30 1.410(9) . ?
C25 C26 1.401(9) . ?
C63 H63 0.9300 . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C33 H33 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C79 C84 1.3900 . ?
C79 C80 1.3900 . ?
C84 C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C82 1.3900 . ?
C82 H82 0.9300 . ?
C82 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C80 1.3900 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C43 1.412(10) . ?
C73 C74 1.370(9) . ?
C73 C75 1.517(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C103 H10J 0.9600 . ?
C103 H10K 0.9600 . ?
C103 H10L 0.9600 . ?
C40 C41 1.399(10) . ?
C40 C26 1.488(9) . ?
C74 H74 0.9300 . ?
C107 H10M 0.9600 . ?
C107 H10N 0.9600 . ?
C107 H10O 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C105 H10P 0.9600 . ?
C105 H10Q 0.9600 . ?
C105 H10R 0.9600 . ?
C43 C42 1.383(11) . ?
C43 C48 1.502(10) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C30 C29 1.366(11) . ?
C41 C42 1.375(10) . ?
C41 C47 1.496(11) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C101 H10S 0.9600 . ?
C101 H10T 0.9600 . ?
C101 H10U 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C42 H42 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 C27 1.414(11) . ?
C102 H10V 0.9600 . ?
C102 H10W 0.9600 . ?
C102 H10X 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C100 H10Y 0.9600 . ?
C100 H 0.9600 . ?
C100 HA 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.364(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.406(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C28 H28 0.9300 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?

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
P5 Ga3 P7 101.81(6) . . ?
Cl8 Ga3 P5 118.88(6) . . ?
Cl8 Ga3 P7 105.43(7) . . ?
Cl7 Ga3 P5 104.87(7) . . ?
Cl7 Ga3 P7 117.56(6) . . ?
Cl7 Ga3 Cl8 108.79(7) . . ?
P1 Ga1 P3 103.77(6) . . ?
Cl1 Ga1 P1 102.99(7) . . ?
Cl1 Ga1 P3 118.40(6) . . ?
Cl2 Ga1 P1 118.97(6) . . ?
Cl2 Ga1 P3 104.73(7) . . ?
Cl2 Ga1 Cl1 108.67(7) . . ?
Cl12 Ga2 Cl11 107.89(8) . . ?
Cl9 Ga2 Cl11 108.83(10) . . ?
Cl9 Ga2 Cl12 110.17(9) . . ?
Cl9 Ga2 Cl10 109.92(11) . . ?
Cl10 Ga2 Cl11 110.77(9) . . ?
Cl10 Ga2 Cl12 109.24(11) . . ?
Cl4 Ga4 Cl6 108.18(9) . . ?
Cl4 Ga4 Cl5 108.10(14) . . ?
Cl5 Ga4 Cl6 109.86(10) . . ?
Cl3 Ga4 Cl6 109.19(13) . . ?
Cl3 Ga4 Cl4 112.37(12) . . ?
Cl3 Ga4 Cl5 109.12(13) . . ?
P2 P1 Ga1 103.35(8) . . ?
C25 P1 Ga1 113.3(2) . . ?
C25 P1 P2 113.8(2) . . ?
P6 P5 Ga3 103.34(8) . . ?
C55 P5 Ga3 119.21(16) . . ?
C55 P5 P6 110.10(16) . . ?
P8 P7 Ga3 102.71(8) . . ?
C79 P7 Ga3 116.45(18) . . ?
C79 P7 P8 111.82(18) . . ?
P4 P3 Ga1 102.74(8) . . ?
C1 P3 Ga1 115.28(16) . . ?
C1 P3 P4 113.40(15) . . ?
C49 P4 P3 122.0(2) . . ?
C49 P4 C51 105.9(3) . . ?
C49 P4 C50 108.1(3) . . ?
C51 P4 P3 103.2(2) . . ?
C51 P4 C50 106.1(3) . . ?
C50 P4 P3 110.4(2) . . ?
C54 P2 P1 102.4(2) . . ?
C54 P2 C53 106.0(3) . . ?
C52 P2 P1 121.5(2) . . ?
C52 P2 C54 106.9(3) . . ?
C52 P2 C53 106.4(3) . . ?
C53 P2 P1 112.5(3) . . ?
C108 P6 P5 104.1(2) . . ?
C106 P6 P5 119.8(2) . . ?
C106 P6 C108 106.8(3) . . ?
C107 P6 P5 111.1(2) . . ?
C107 P6 C108 105.9(3) . . ?
C107 P6 C106 108.2(3) . . ?
C104 P8 P7 104.6(2) . . ?
C104 P8 C105 106.3(3) . . ?
C103 P8 P7 109.8(2) . . ?
C103 P8 C104 105.3(3) . . ?
C103 P8 C105 108.2(3) . . ?
C105 P8 P7 121.4(2) . . ?
C71 C70 C56 119.6(5) . . ?
C78 C70 C71 118.7(6) . . ?
C78 C70 C56 120.9(6) . . ?
C70 C71 C76 120.6(6) . . ?
C72 C71 C70 120.0(6) . . ?
C72 C71 C76 119.4(6) . . ?
C21 C16 C17 120.0 . . ?
C21 C16 C6 121.7(3) . . ?
C17 C16 C6 118.2(3) . . ?
C16 C21 C24 119.8(5) . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C24 119.0(5) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 C23 121.7(6) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C23 117.9(6) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 C22 119.8(4) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C22 119.3(4) . . ?
C8 C7 C2 121.8(6) . . ?
C8 C7 C12 119.3(6) . . ?
C12 C7 C2 118.5(6) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(6) . . ?
C36 C35 H35 119.5 . . ?
C35 C34 C33 118.6(6) . . ?
C35 C34 C38 120.0(6) . . ?
C33 C34 C38 121.5(6) . . ?
P4 C49 H49A 109.5 . . ?
P4 C49 H49B 109.5 . . ?
P4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C86 C85 C90 120.0 . . ?
C86 C85 C84 120.5(4) . . ?
C90 C85 C84 119.4(4) . . ?
C85 C86 C87 120.0 . . ?
C85 C86 C93 120.9(7) . . ?
C87 C86 C93 118.1(7) . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 C92 120.2(7) . . ?
C89 C88 C87 120.0 . . ?
C89 C88 C92 119.0(7) . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C85 C90 C91 120.4(5) . . ?
C89 C90 C85 120.0 . . ?
C89 C90 C91 118.7(5) . . ?
C7 C8 C9 117.4(7) . . ?
C7 C8 C13 121.4(7) . . ?
C9 C8 C13 121.2(7) . . ?
C11 C10 C9 117.2(6) . . ?
C11 C10 C14 122.0(7) . . ?
C9 C10 C14 120.7(7) . . ?
C62 C61 C60 119.7(6) . . ?
C66 C61 C62 120.3(6) . . ?
C66 C61 C60 119.6(6) . . ?
C65 C64 C63 117.7(6) . . ?
C65 C64 C68 121.4(7) . . ?
C63 C64 C68 120.9(7) . . ?
P4 C51 H51A 109.5 . . ?
P4 C51 H51B 109.5 . . ?
P4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C32 C39 123.2(6) . . ?
C33 C32 C31 117.9(6) . . ?
C33 C32 C39 118.9(6) . . ?
P2 C54 H54A 109.5 . . ?
P2 C54 H54B 109.5 . . ?
P2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C6 C1 P3 129.2(2) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 P3 110.6(2) . . ?
C1 C6 C16 127.8(3) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 C16 112.1(3) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 C7 125.9(4) . . ?
C3 C2 C7 113.9(4) . . ?
C3 C2 C1 120.0 . . ?
C7 C12 C15 121.0(6) . . ?
C11 C12 C7 119.6(6) . . ?
C11 C12 C15 119.4(7) . . ?
C70 C78 C74 120.0(6) . . ?
C70 C78 C77 121.8(6) . . ?
C74 C78 C77 118.1(6) . . ?
C61 C62 C69 123.7(7) . . ?
C63 C62 C61 117.5(7) . . ?
C63 C62 C69 118.7(7) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.5(7) . . ?
C12 C11 H11 118.8 . . ?
C35 C36 C37 118.0(7) . . ?
C31 C36 C35 120.6(6) . . ?
C31 C36 C37 121.4(6) . . ?
C61 C66 C65 118.8(7) . . ?
C61 C66 C67 121.3(6) . . ?
C65 C66 C67 119.3(7) . . ?
P6 C108 H10A 109.5 . . ?
P6 C108 H10B 109.5 . . ?
P6 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 C101 118.7(4) . . ?
C98 C97 C101 121.3(4) . . ?
C97 C96 H96 120.0 . . ?
C95 C96 C97 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 C100 118.9(5) . . ?
C94 C95 C100 120.7(5) . . ?
C95 C94 C80 122.0(4) . . ?
C99 C94 C95 120.0 . . ?
C99 C94 C80 118.0(4) . . ?
C94 C99 C102 122.5(5) . . ?
C98 C99 C94 120.0 . . ?
C98 C99 C102 117.1(5) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C64 C65 C66 122.2(7) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C32 C31 C30 119.5(7) . . ?
C36 C31 C32 118.4(6) . . ?
C36 C31 C30 121.2(6) . . ?
C44 C45 C40 117.8(7) . . ?
C44 C45 C46 120.2(8) . . ?
C40 C45 C46 121.7(7) . . ?
C56 C55 P5 111.5(2) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 P5 128.5(2) . . ?
C55 C56 C70 126.1(4) . . ?
C57 C56 C70 113.8(4) . . ?
C57 C56 C55 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C61 126.6(3) . . ?
C59 C60 C61 113.4(3) . . ?
C59 C60 C55 120.0 . . ?
P8 C104 H10D 109.5 . . ?
P8 C104 H10E 109.5 . . ?
P8 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C71 C72 H72 119.1 . . ?
C71 C72 C73 121.9(7) . . ?
C73 C72 H72 119.1 . . ?
C8 C9 H9 118.2 . . ?
C10 C9 C8 123.6(6) . . ?
C10 C9 H9 118.2 . . ?
C30 C25 P1 110.8(4) . . ?
C26 C25 P1 128.9(5) . . ?
C26 C25 C30 120.3(6) . . ?
C64 C63 C62 123.2(7) . . ?
C64 C63 H63 118.4 . . ?
C62 C63 H63 118.4 . . ?
P6 C106 H10G 109.5 . . ?
P6 C106 H10H 109.5 . . ?
P6 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C34 C33 H33 118.3 . . ?
C32 C33 C34 123.4(6) . . ?
C32 C33 H33 118.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C84 C79 P7 129.3(3) . . ?
C84 C79 C80 120.0 . . ?
C80 C79 P7 110.2(3) . . ?
C79 C84 C85 127.4(4) . . ?
C83 C84 C85 112.5(3) . . ?
C83 C84 C79 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C79 C80 C94 126.9(4) . . ?
C81 C80 C94 112.2(4) . . ?
C81 C80 C79 120.0 . . ?
P2 C52 H52A 109.5 . . ?
P2 C52 H52B 109.5 . . ?
P2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C44 H44 119.2 . . ?
C45 C44 C43 121.5(8) . . ?
C43 C44 H44 119.2 . . ?
C72 C73 C75 121.1(7) . . ?
C74 C73 C72 119.1(6) . . ?
C74 C73 C75 119.8(7) . . ?
P4 C50 H50A 109.5 . . ?
P4 C50 H50B 109.5 . . ?
P4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P8 C103 H10J 109.5 . . ?
P8 C103 H10K 109.5 . . ?
P8 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C45 C40 C26 119.6(7) . . ?
C41 C40 C45 121.3(7) . . ?
C41 C40 C26 118.6(8) . . ?
C78 C74 H74 119.9 . . ?
C73 C74 C78 120.1(6) . . ?
C73 C74 H74 119.9 . . ?
P6 C107 H10M 109.5 . . ?
P6 C107 H10N 109.5 . . ?
P6 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
P8 C105 H10P 109.5 . . ?
P8 C105 H10Q 109.5 . . ?
P8 C105 H10R 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
C44 C43 C48 120.4(9) . . ?
C42 C43 C44 117.6(7) . . ?
C42 C43 C48 121.9(8) . . ?
P2 C53 H53A 109.5 . . ?
P2 C53 H53B 109.5 . . ?
P2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C25 C30 C31 126.6(6) . . ?
C29 C30 C31 114.9(7) . . ?
C29 C30 C25 118.4(7) . . ?
C40 C41 C47 123.5(8) . . ?
C42 C41 C40 117.7(8) . . ?
C42 C41 C47 118.8(8) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C97 C101 H10S 109.5 . . ?
C97 C101 H10T 109.5 . . ?
C97 C101 H10U 109.5 . . ?
H10S C101 H10T 109.5 . . ?
H10S C101 H10U 109.5 . . ?
H10T C101 H10U 109.5 . . ?
C62 C69 H69A 109.5 . . ?
C62 C69 H69B 109.5 . . ?
C62 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C43 C42 H42 118.2 . . ?
C41 C42 C43 123.6(8) . . ?
C41 C42 H42 118.2 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C26 C40 127.9(6) . . ?
C25 C26 C27 119.0(7) . . ?
C27 C26 C40 112.9(6) . . ?
C99 C102 H10V 109.5 . . ?
C99 C102 H10W 109.5 . . ?
C99 C102 H10X 109.5 . . ?
H10V C102 H10W 109.5 . . ?
H10V C102 H10X 109.5 . . ?
H10W C102 H10X 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C95 C100 H10Y 109.5 . . ?
C95 C100 H 109.5 . . ?
C95 C100 HA 109.5 . . ?
H10Y C100 H 109.5 . . ?
H10Y C100 HA 109.5 . . ?
H C100 HA 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C30 C29 H29 118.3 . . ?
C28 C29 C30 123.5(9) . . ?
C28 C29 H29 118.3 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(8) . . ?
C28 C27 H27 120.1 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C28 C27 118.9(9) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C86 C93 H93A 109.5 . . ?
C86 C93 H93B 109.5 . . ?
C86 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C88 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
C88 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 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
Ga3 P5 C55 C56 107.6(2) . . . . ?
Ga3 P5 C55 C60 -75.7(3) . . . . ?
Ga3 P7 C79 C84 -63.9(4) . . . . ?
Ga3 P7 C79 C80 108.4(3) . . . . ?
Ga1 P1 C25 C30 -104.7(6) . . . . ?
Ga1 P1 C25 C26 74.2(8) . . . . ?
Ga1 P3 C1 C6 69.9(3) . . . . ?
Ga1 P3 C1 C2 -104.7(2) . . . . ?
P1 C25 C30 C31 -6.8(11) . . . . ?
P1 C25 C30 C29 176.4(8) . . . . ?
P1 C25 C26 C40 8.3(14) . . . . ?
P1 C25 C26 C27 -177.1(8) . . . . ?
P5 C55 C56 C70 1.0(5) . . . . ?
P5 C55 C56 C57 177.0(3) . . . . ?
P5 C55 C60 C61 5.3(6) . . . . ?
P5 C55 C60 C59 -176.5(4) . . . . ?
P7 C79 C84 C85 -12.7(7) . . . . ?
P7 C79 C84 C83 171.7(5) . . . . ?
P7 C79 C80 C94 18.3(6) . . . . ?
P7 C79 C80 C81 -173.1(4) . . . . ?
P3 C1 C6 C16 9.9(5) . . . . ?
P3 C1 C6 C5 -174.2(4) . . . . ?
P3 C1 C2 C7 -10.4(5) . . . . ?
P3 C1 C2 C3 175.2(3) . . . . ?
P4 P3 C1 C6 -48.1(4) . . . . ?
P4 P3 C1 C2 137.2(2) . . . . ?
P2 P1 C25 C30 137.7(5) . . . . ?
P2 P1 C25 C26 -43.5(8) . . . . ?
P6 P5 C55 C56 -133.3(2) . . . . ?
P6 P5 C55 C60 43.4(3) . . . . ?
P8 P7 C79 C84 53.7(4) . . . . ?
P8 P7 C79 C80 -134.0(3) . . . . ?
C70 C71 C72 C73 -3.8(10) . . . . ?
C70 C78 C74 C73 2.9(10) . . . . ?
C70 C56 C57 C58 176.5(4) . . . . ?
C71 C70 C78 C74 -2.3(9) . . . . ?
C71 C70 C78 C77 174.1(6) . . . . ?
C71 C70 C56 C55 85.7(6) . . . . ?
C71 C70 C56 C57 -90.5(6) . . . . ?
C71 C72 C73 C74 4.3(11) . . . . ?
C71 C72 C73 C75 -177.1(7) . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C16 C6 C5 C4 176.4(4) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C16 C17 C22 169.4(4) . . . . ?
C21 C16 C6 C1 93.7(4) . . . . ?
C21 C16 C6 C5 -82.4(4) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C20 C19 C23 172.6(5) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C19 C18 C17 C22 -169.5(4) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C17 C16 C21 C24 -167.4(5) . . . . ?
C17 C16 C6 C1 -82.8(4) . . . . ?
C17 C16 C6 C5 101.1(3) . . . . ?
C7 C8 C9 C10 -6.6(10) . . . . ?
C7 C12 C11 C10 1.4(11) . . . . ?
C35 C34 C33 C32 2.0(11) . . . . ?
C35 C36 C31 C32 -3.1(10) . . . . ?
C35 C36 C31 C30 -172.3(6) . . . . ?
C34 C35 C36 C31 1.6(10) . . . . ?
C34 C35 C36 C37 -176.7(7) . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C85 C84 C83 C82 -176.3(5) . . . . ?
C86 C85 C90 C89 0.0 . . . . ?
C86 C85 C90 C91 -168.4(4) . . . . ?
C86 C85 C84 C79 -92.0(5) . . . . ?
C86 C85 C84 C83 84.0(4) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C86 C87 C88 C92 -169.5(6) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C85 0.0 . . . . ?
C88 C89 C90 C91 168.6(4) . . . . ?
C90 C85 C86 C87 0.0 . . . . ?
C90 C85 C86 C93 168.4(6) . . . . ?
C90 C85 C84 C79 85.5(5) . . . . ?
C90 C85 C84 C83 -98.5(4) . . . . ?
C8 C7 C2 C1 106.3(6) . . . . ?
C8 C7 C2 C3 -79.0(7) . . . . ?
C8 C7 C12 C11 -5.4(10) . . . . ?
C8 C7 C12 C15 172.5(6) . . . . ?
C61 C62 C63 C64 2.9(11) . . . . ?
C61 C66 C65 C64 -0.8(10) . . . . ?
C32 C31 C30 C25 115.1(9) . . . . ?
C32 C31 C30 C29 -68.1(11) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C16 C21 C20 -176.5(4) . . . . ?
C6 C16 C21 C24 16.2(5) . . . . ?
C6 C16 C17 C18 176.6(4) . . . . ?
C6 C16 C17 C22 -14.0(5) . . . . ?
C6 C1 C2 C7 174.4(6) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C7 -175.0(5) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C2 C7 C8 C9 -178.8(6) . . . . ?
C2 C7 C8 C13 3.3(10) . . . . ?
C2 C7 C12 C11 -179.1(6) . . . . ?
C2 C7 C12 C15 -1.2(9) . . . . ?
C2 C1 C6 C16 -175.8(5) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C12 C7 C8 C9 7.8(9) . . . . ?
C12 C7 C8 C13 -170.1(6) . . . . ?
C12 C7 C2 C1 -80.2(7) . . . . ?
C12 C7 C2 C3 94.5(6) . . . . ?
C78 C70 C71 C72 2.7(10) . . . . ?
C78 C70 C71 C76 -178.3(6) . . . . ?
C78 C70 C56 C55 -104.3(6) . . . . ?
C78 C70 C56 C57 79.4(6) . . . . ?
C62 C61 C66 C65 6.2(10) . . . . ?
C62 C61 C66 C67 -165.0(6) . . . . ?
C62 C61 C60 C55 -113.9(6) . . . . ?
C62 C61 C60 C59 67.8(7) . . . . ?
C11 C10 C9 C8 2.7(11) . . . . ?
C36 C35 C34 C33 -0.9(10) . . . . ?
C36 C35 C34 C38 178.6(7) . . . . ?
C36 C31 C30 C25 -75.8(11) . . . . ?
C36 C31 C30 C29 101.0(10) . . . . ?
C66 C61 C62 C63 -7.1(10) . . . . ?
C66 C61 C62 C69 169.6(6) . . . . ?
C66 C61 C60 C55 73.8(7) . . . . ?
C66 C61 C60 C59 -104.5(6) . . . . ?
C97 C96 C95 C94 0.0 . . . . ?
C97 C96 C95 C100 173.1(5) . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C96 C95 C94 C99 0.0 . . . . ?
C96 C95 C94 C80 -178.3(4) . . . . ?
C95 C94 C99 C98 0.0 . . . . ?
C95 C94 C99 C102 172.3(5) . . . . ?
C95 C94 C80 C79 75.8(6) . . . . ?
C95 C94 C80 C81 -93.5(4) . . . . ?
C94 C99 C98 C97 0.0 . . . . ?
C99 C94 C80 C79 -102.5(5) . . . . ?
C99 C94 C80 C81 88.2(4) . . . . ?
C98 C97 C96 C95 0.0 . . . . ?
C65 C64 C63 C62 2.3(11) . . . . ?
C31 C32 C33 C34 -3.6(10) . . . . ?
C31 C30 C29 C28 -175.0(11) . . . . ?
C45 C44 C43 C42 1.9(11) . . . . ?
C45 C44 C43 C48 -179.8(7) . . . . ?
C45 C40 C41 C42 7.8(11) . . . . ?
C45 C40 C41 C47 -168.8(7) . . . . ?
C45 C40 C26 C25 -88.0(11) . . . . ?
C45 C40 C26 C27 97.2(10) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C70 C71 C72 172.9(6) . . . . ?
C56 C70 C71 C76 -8.2(9) . . . . ?
C56 C70 C78 C74 -172.3(5) . . . . ?
C56 C70 C78 C77 4.1(9) . . . . ?
C56 C55 C60 C61 -178.2(6) . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 178.5(5) . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C61 C62 C63 -179.4(6) . . . . ?
C60 C61 C62 C69 -2.7(10) . . . . ?
C60 C61 C66 C65 178.5(5) . . . . ?
C60 C61 C66 C67 7.3(9) . . . . ?
C60 C55 C56 C70 -176.0(5) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C72 C73 C74 C78 -3.8(11) . . . . ?
C9 C10 C11 C12 0.0(11) . . . . ?
C25 C30 C29 C28 2.1(17) . . . . ?
C25 C26 C27 C28 -0.2(17) . . . . ?
C63 C64 C65 C66 -3.4(10) . . . . ?
C33 C32 C31 C36 4.0(9) . . . . ?
C33 C32 C31 C30 173.4(6) . . . . ?
C67 C66 C65 C64 170.6(6) . . . . ?
C79 C84 C83 C82 0.0 . . . . ?
C84 C85 C86 C87 177.5(4) . . . . ?
C84 C85 C86 C93 -14.1(6) . . . . ?
C84 C85 C90 C89 -177.5(4) . . . . ?
C84 C85 C90 C91 14.1(5) . . . . ?
C84 C79 C80 C94 -168.5(6) . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C82 C81 C80 C94 170.1(6) . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C80 C94 C99 C98 178.4(4) . . . . ?
C80 C94 C99 C102 -9.3(5) . . . . ?
C80 C79 C84 C85 175.7(6) . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C44 C45 C40 C41 -7.5(10) . . . . ?
C44 C45 C40 C26 -179.3(6) . . . . ?
C44 C43 C42 C41 -1.6(12) . . . . ?
C40 C45 C44 C43 2.5(11) . . . . ?
C40 C41 C42 C43 -3.2(12) . . . . ?
C40 C26 C27 C28 175.2(11) . . . . ?
C76 C71 C72 C73 177.3(7) . . . . ?
C77 C78 C74 C73 -173.7(7) . . . . ?
C30 C25 C26 C40 -173.0(9) . . . . ?
C30 C25 C26 C27 1.6(14) . . . . ?
C30 C29 C28 C27 -1(2) . . . . ?
C41 C40 C26 C25 99.9(10) . . . . ?
C41 C40 C26 C27 -74.9(11) . . . . ?
C101 C97 C96 C95 177.6(5) . . . . ?
C101 C97 C98 C99 -177.5(5) . . . . ?
C69 C62 C63 C64 -174.0(7) . . . . ?
C39 C32 C31 C36 -174.3(6) . . . . ?
C39 C32 C31 C30 -4.9(10) . . . . ?
C39 C32 C33 C34 174.8(7) . . . . ?
C46 C45 C44 C43 -171.4(7) . . . . ?
C46 C45 C40 C41 166.3(7) . . . . ?
C46 C45 C40 C26 -5.5(10) . . . . ?
C38 C34 C33 C32 -177.5(7) . . . . ?
C37 C36 C31 C32 175.1(6) . . . . ?
C37 C36 C31 C30 5.9(10) . . . . ?
C13 C8 C9 C10 171.3(7) . . . . ?
C15 C12 C11 C10 -176.5(7) . . . . ?
C26 C25 C30 C31 174.2(8) . . . . ?
C26 C25 C30 C29 -2.5(14) . . . . ?
C26 C40 C41 C42 179.7(7) . . . . ?
C26 C40 C41 C47 3.1(11) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C102 C99 C98 C97 -172.7(5) . . . . ?
C48 C43 C42 C41 -179.9(8) . . . . ?
C75 C73 C74 C78 177.6(7) . . . . ?
C14 C10 C11 C12 -179.5(7) . . . . ?
C14 C10 C9 C8 -177.7(7) . . . . ?
C68 C64 C65 C66 176.7(7) . . . . ?
C68 C64 C63 C62 -177.8(7) . . . . ?
C24 C21 C20 C19 167.4(5) . . . . ?
C100 C95 C94 C99 -173.0(6) . . . . ?
C100 C95 C94 C80 8.7(6) . . . . ?
C47 C41 C42 C43 173.6(8) . . . . ?
C23 C19 C18 C17 -172.8(5) . . . . ?
C93 C86 C87 C88 -168.7(6) . . . . ?
C92 C88 C89 C90 169.6(6) . . . . ?

_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 0.113 0.000 0.000 556.0 83.5 ?
2 0.500 0.500 0.500 498.6 90.1 ?
3 0.370 0.436 0.785 8.5 0.0 ?
4 0.500 0.000 0.500 30.2 0.0 ?
5 0.630 0.564 0.215 8.5 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'
_STOE_detector_distance          '110.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   12.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.7
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 56.1
_STOE_evaluation_LANA_max_2theta_desired 56.1
_STOE_evaluation_LANA_mean_redundancy 3.0
_STOE_evaluation_LANA_number_refls_after_OR 92211
_STOE_evaluation_LANA_number_refls_outliers 9446
_STOE_evaluation_LANA_number_refls_total 101657
_STOE_evaluation_LANA_number_refls_unique 30677
_STOE_evaluation_LANA_number_refls_written 92211
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           5.6   11.6   17.6   23.6   29.6   35.6   41.6   47.6   53.6
#----------------------------------------------------------------------------
<Resolution>    6.14   3.37   2.28   1.72   1.38   1.16   1.00   0.88   0.79
N(total)         447   1723   3924   6750  10274  14155  18717  22823  22844
<Redundancy>     2.7    2.8    2.9    2.9    3.0    3.0    3.0    3.1    3.0
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0  100.0   94.7
<I/sigma>      102.7   58.3   22.3   16.4    6.3    3.4    1.7    0.7    0.2
R(int)         0.015  0.019  0.025  0.029  0.062  0.105  0.187  0.378  0.614
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     ks1572
_STOE_measurement_max_exposure_per_frame '1200.0 s'
_STOE_measurement_mean_exposure_per_frame '1200.0 s'
_STOE_measurement_min_exposure_per_frame '1200.0 s'
_STOE_measurement_total_exposure_time '109.7 h'
_STOE_measurement_total_frame_number 329
_STOE_measurement_total_run_number 2
_STOE_measurement_tube_power     '1.5 kW'
####################################################################### 
# 
# 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_ks1570_cmpd_12MesTer
_database_code_depnum_ccdc_archive 'CCDC 2166511'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-07
_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         'Cl4 Ga, C27 H35 P2'
_chemical_formula_sum            'C27 H35 Cl4 Ga P2'
_chemical_formula_weight         633.01
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.2634(4)
_cell_length_b                   13.3291(7)
_cell_length_c                   28.2426(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.478(4)
_cell_angle_gamma                90
_cell_volume                     3109.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29266
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.42
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.6082
_exptl_absorpt_correction_T_min  0.5652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_size_rad          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            42012
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.442
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 360 frames, detector distance = 110 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.758
_reflns_d_resolution_low         14.117
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              37
_reflns_limit_l_min              -37
_reflns_number_gt                5243
_reflns_number_total             6455
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.164
_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)+(0.0384P)²+9.6755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1378
_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.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C18(H18), C9(H9), C20(H20), C5(H5), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C26(H26A,H26B,
 H26C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C14(H14A,H14B,H14C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.87852(6) 0.48980(4) 0.74585(2) 0.03530(14) Uani 1 1 d . . . . .
P1 P 0.14242(13) 0.29640(9) 0.61982(4) 0.0322(2) Uani 1 1 d . . . . .
Cl4 Cl 1.07355(15) 0.45715(9) 0.79683(4) 0.0450(3) Uani 1 1 d . . . . .
P2 P 0.31511(13) 0.27581(8) 0.67900(4) 0.0324(2) Uani 1 1 d . . . . .
Cl1 Cl 0.82119(16) 0.35215(10) 0.70816(5) 0.0554(3) Uani 1 1 d . . . . .
Cl2 Cl 0.66922(16) 0.54674(11) 0.78107(6) 0.0603(4) Uani 1 1 d . . . . .
Cl3 Cl 0.96662(17) 0.60045(12) 0.69647(5) 0.0644(4) Uani 1 1 d . . . . .
C8 C 0.5401(5) 0.4624(3) 0.59021(14) 0.0306(8) Uani 1 1 d . . . . .
C7 C 0.3798(5) 0.4490(3) 0.57351(14) 0.0299(8) Uani 1 1 d . . . . .
C2 C 0.2313(5) 0.1857(3) 0.53898(14) 0.0314(9) Uani 1 1 d . . . . .
C17 C 0.2433(5) 0.0157(3) 0.57649(14) 0.0309(8) Uani 1 1 d . . . . .
C1 C 0.2535(5) 0.2751(3) 0.56506(14) 0.0290(8) Uani 1 1 d . . . . .
C16 C 0.1491(5) 0.0953(3) 0.55886(14) 0.0293(8) Uani 1 1 d . . . . .
C12 C 0.2653(5) 0.5230(3) 0.58220(15) 0.0343(9) Uani 1 1 d . . . . .
C6 C 0.3394(5) 0.3566(3) 0.54546(15) 0.0327(9) Uani 1 1 d . . . . .
C21 C -0.0201(5) 0.0899(3) 0.55983(15) 0.0347(9) Uani 1 1 d . . . . .
C10 C 0.4647(5) 0.6165(3) 0.62883(15) 0.0350(9) Uani 1 1 d . . . . .
C11 C 0.3091(5) 0.6049(3) 0.61019(16) 0.0366(9) Uani 1 1 d . . . . .
H11 H 0.231651 0.653296 0.616599 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1665(6) -0.0641(3) 0.59819(15) 0.0378(10) Uani 1 1 d . . . . .
H18 H 0.228823 -0.116728 0.610325 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5800(5) 0.5449(3) 0.61776(15) 0.0344(9) Uani 1 1 d . . . . .
H9 H 0.685987 0.552667 0.629082 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4244(5) 0.0121(4) 0.57210(17) 0.0406(10) Uani 1 1 d . . . . .
H23A H 0.450714 -0.017997 0.542393 0.061 Uiso 1 1 calc R U . . .
H23B H 0.470708 -0.026990 0.597579 0.061 Uiso 1 1 calc R U . . .
H23C H 0.467231 0.079013 0.573527 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3687(6) 0.3952(4) 0.70380(16) 0.0437(11) Uani 1 1 d . . . . .
H27A H 0.272268 0.430269 0.712416 0.066 Uiso 1 1 calc R U . . .
H27B H 0.425427 0.433902 0.680841 0.066 Uiso 1 1 calc R U . . .
H27C H 0.436987 0.385615 0.731429 0.066 Uiso 1 1 calc R U . . .
C19 C -0.0009(6) -0.0677(4) 0.60229(17) 0.0429(11) Uani 1 1 d . . . . .
C20 C -0.0905(5) 0.0092(3) 0.58239(17) 0.0418(11) Uani 1 1 d . . . . .
H20 H -0.202654 0.006971 0.584139 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3977(6) 0.3461(4) 0.49960(16) 0.0450(12) Uani 1 1 d . . . . .
H5 H 0.453050 0.399221 0.486064 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2928(6) 0.1801(4) 0.49351(16) 0.0428(11) Uani 1 1 d . . . . .
H3 H 0.277837 0.121623 0.475962 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0951(6) 0.5191(4) 0.56106(19) 0.0479(12) Uani 1 1 d . . . . .
H15A H 0.082827 0.569980 0.537170 0.072 Uiso 1 1 calc R U . . .
H15B H 0.018619 0.530534 0.585489 0.072 Uiso 1 1 calc R U . . .
H15C H 0.076123 0.454365 0.547116 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4947(5) 0.2096(4) 0.66378(18) 0.0438(11) Uani 1 1 d . . . . .
H26A H 0.564255 0.202989 0.691355 0.066 Uiso 1 1 calc R U . . .
H26B H 0.550066 0.246092 0.639769 0.066 Uiso 1 1 calc R U . . .
H26C H 0.466186 0.144194 0.652036 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6753(5) 0.3900(4) 0.57785(18) 0.0436(11) Uani 1 1 d . . . . .
H13A H 0.631717 0.323590 0.574214 0.065 Uiso 1 1 calc R U . . .
H13B H 0.756465 0.390127 0.602790 0.065 Uiso 1 1 calc R U . . .
H13C H 0.722875 0.410623 0.548768 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2098(6) 0.2057(4) 0.72244(17) 0.0470(12) Uani 1 1 d . . . . .
H25A H 0.278236 0.197343 0.750141 0.070 Uiso 1 1 calc R U . . .
H25B H 0.181197 0.141078 0.709781 0.070 Uiso 1 1 calc R U . . .
H25C H 0.113352 0.241054 0.730740 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3749(7) 0.2588(4) 0.47410(17) 0.0535(14) Uani 1 1 d . . . . .
H4 H 0.415143 0.253271 0.443756 0.064 Uiso 1 1 calc R U . . .
C14 C 0.5076(7) 0.7045(4) 0.66024(18) 0.0510(13) Uani 1 1 d . . . . .
H14A H 0.533179 0.761422 0.640990 0.077 Uiso 1 1 calc R U . . .
H14B H 0.599576 0.687701 0.680135 0.077 Uiso 1 1 calc R U . . .
H14C H 0.417336 0.720467 0.679605 0.077 Uiso 1 1 calc R U . . .
C22 C -0.1237(6) 0.1686(4) 0.5363(2) 0.0510(13) Uani 1 1 d . . . . .
H22A H -0.088782 0.233832 0.546813 0.077 Uiso 1 1 calc R U . . .
H22B H -0.234545 0.158560 0.544521 0.077 Uiso 1 1 calc R U . . .
H22C H -0.114147 0.163943 0.502598 0.077 Uiso 1 1 calc R U . . .
C24 C -0.0813(8) -0.1540(4) 0.6276(2) 0.0640(16) Uani 1 1 d . . . . .
H24A H -0.099908 -0.208282 0.605792 0.096 Uiso 1 1 calc R U . . .
H24B H -0.182672 -0.131988 0.639788 0.096 Uiso 1 1 calc R U . . .
H24C H -0.012050 -0.176478 0.653310 0.096 Uiso 1 1 calc R U . . .
H1 H 0.102(9) 0.215(6) 0.628(3) 0.10(2) Uiso 1 1 d . . . . .


_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 Cl4 2.1773(12) . ?
Ga1 Cl1 2.1674(13) . ?
Ga1 Cl2 2.1554(14) . ?
Ga1 Cl3 2.1685(14) . ?
P1 P2 2.1868(15) . ?
P1 C1 1.841(4) . ?
P1 H1 1.16(7) . ?
P2 C27 1.790(5) . ?
P2 C26 1.789(5) . ?
P2 C25 1.786(5) . ?
C8 C7 1.405(6) . ?
C8 C9 1.382(6) . ?
C8 C13 1.524(6) . ?
C7 C12 1.394(6) . ?
C7 C6 1.498(6) . ?
C2 C1 1.411(6) . ?
C2 C16 1.499(6) . ?
C2 C3 1.395(6) . ?
C17 C16 1.399(6) . ?
C17 C18 1.389(6) . ?
C17 C23 1.506(6) . ?
C1 C6 1.417(6) . ?
C16 C21 1.401(6) . ?
C12 C11 1.390(6) . ?
C12 C15 1.514(6) . ?
C6 C5 1.401(6) . ?
C21 C20 1.386(6) . ?
C21 C22 1.498(6) . ?
C10 C11 1.386(6) . ?
C10 C9 1.390(6) . ?
C10 C14 1.507(6) . ?
C11 H11 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.392(6) . ?
C9 H9 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C19 C20 1.376(7) . ?
C19 C24 1.517(7) . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C4 H4 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
Cl1 Ga1 Cl4 107.71(5) . . ?
Cl1 Ga1 Cl3 109.43(6) . . ?
Cl2 Ga1 Cl4 110.75(6) . . ?
Cl2 Ga1 Cl1 110.91(6) . . ?
Cl2 Ga1 Cl3 110.12(7) . . ?
Cl3 Ga1 Cl4 107.83(5) . . ?
P2 P1 H1 85(3) . . ?
C1 P1 P2 107.04(13) . . ?
C1 P1 H1 100(4) . . ?
C27 P2 P1 109.71(17) . . ?
C26 P2 P1 114.03(17) . . ?
C26 P2 C27 109.5(2) . . ?
C25 P2 P1 105.71(17) . . ?
C25 P2 C27 108.4(2) . . ?
C25 P2 C26 109.2(2) . . ?
C7 C8 C13 122.2(4) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 C13 117.8(4) . . ?
C8 C7 C6 118.6(4) . . ?
C12 C7 C8 119.3(4) . . ?
C12 C7 C6 122.2(4) . . ?
C1 C2 C16 122.5(3) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C16 118.8(4) . . ?
C16 C17 C23 122.6(4) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 C23 118.6(4) . . ?
C2 C1 P1 120.5(3) . . ?
C2 C1 C6 120.2(4) . . ?
C6 C1 P1 118.4(3) . . ?
C17 C16 C2 119.3(4) . . ?
C17 C16 C21 120.0(4) . . ?
C21 C16 C2 120.7(4) . . ?
C7 C12 C15 122.3(4) . . ?
C11 C12 C7 119.2(4) . . ?
C11 C12 C15 118.5(4) . . ?
C1 C6 C7 122.1(4) . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 C1 118.2(4) . . ?
C16 C21 C22 121.0(4) . . ?
C20 C21 C16 118.6(4) . . ?
C20 C21 C22 120.3(4) . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 C14 120.8(4) . . ?
C9 C10 C14 121.0(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(4) . . ?
C10 C11 H11 119.0 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C27 H27A 109.5 . . ?
P2 C27 H27B 109.5 . . ?
P2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C19 C24 120.9(5) . . ?
C20 C19 C18 117.7(4) . . ?
C20 C19 C24 121.4(5) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 C21 122.6(4) . . ?
C19 C20 H20 118.7 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C26 H26A 109.5 . . ?
P2 C26 H26B 109.5 . . ?
P2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
P1 C1 C6 C7 16.7(5) . . . . ?
P1 C1 C6 C5 -168.1(4) . . . . ?
P2 P1 C1 C2 105.3(3) . . . . ?
P2 P1 C1 C6 -85.4(3) . . . . ?
C8 C7 C12 C11 -4.8(6) . . . . ?
C8 C7 C12 C15 173.5(4) . . . . ?
C8 C7 C6 C1 104.8(5) . . . . ?
C8 C7 C6 C5 -70.4(5) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
C7 C12 C11 C10 1.7(6) . . . . ?
C7 C6 C5 C4 174.5(5) . . . . ?
C2 C1 C6 C7 -173.9(4) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
C2 C16 C21 C20 -174.2(4) . . . . ?
C2 C16 C21 C22 6.8(6) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C17 C16 C21 C20 5.9(6) . . . . ?
C17 C16 C21 C22 -173.1(4) . . . . ?
C17 C18 C19 C20 2.5(7) . . . . ?
C17 C18 C19 C24 -177.9(4) . . . . ?
C1 C2 C16 C17 -100.0(5) . . . . ?
C1 C2 C16 C21 80.1(5) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C1 C6 C5 C4 -0.9(8) . . . . ?
C16 C2 C1 P1 -14.1(6) . . . . ?
C16 C2 C1 C6 176.8(4) . . . . ?
C16 C2 C3 C4 -177.4(5) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C16 C21 C20 C19 -2.5(7) . . . . ?
C12 C7 C6 C1 -77.3(5) . . . . ?
C12 C7 C6 C5 107.5(5) . . . . ?
C6 C7 C12 C11 177.3(4) . . . . ?
C6 C7 C12 C15 -4.4(6) . . . . ?
C6 C5 C4 C3 0.3(9) . . . . ?
C11 C10 C9 C8 -2.1(6) . . . . ?
C18 C17 C16 C2 175.0(4) . . . . ?
C18 C17 C16 C21 -5.1(6) . . . . ?
C18 C19 C20 C21 -1.6(7) . . . . ?
C9 C8 C7 C12 4.5(6) . . . . ?
C9 C8 C7 C6 -177.5(4) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
C23 C17 C16 C2 -6.2(6) . . . . ?
C23 C17 C16 C21 173.8(4) . . . . ?
C23 C17 C18 C19 -178.0(4) . . . . ?
C3 C2 C1 P1 168.0(4) . . . . ?
C3 C2 C1 C6 -1.1(6) . . . . ?
C3 C2 C16 C17 77.9(5) . . . . ?
C3 C2 C16 C21 -102.1(5) . . . . ?
C15 C12 C11 C10 -176.7(4) . . . . ?
C13 C8 C7 C12 -173.7(4) . . . . ?
C13 C8 C7 C6 4.3(6) . . . . ?
C13 C8 C9 C10 177.3(4) . . . . ?
C14 C10 C11 C12 -178.2(4) . . . . ?
C14 C10 C9 C8 177.9(4) . . . . ?
C22 C21 C20 C19 176.5(4) . . . . ?
C24 C19 C20 C21 178.7(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '110.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   12.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.6
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 56.1
_STOE_evaluation_LANA_max_2theta_desired 56.1
_STOE_evaluation_LANA_mean_redundancy 6.4
_STOE_evaluation_LANA_number_refls_after_OR 49318
_STOE_evaluation_LANA_number_refls_outliers 4300
_STOE_evaluation_LANA_number_refls_total 53618
_STOE_evaluation_LANA_number_refls_unique 7763
_STOE_evaluation_LANA_number_refls_written 49318
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           5.5   11.5   17.5   23.5   29.5   35.5   41.5   47.5   53.5
#----------------------------------------------------------------------------
<Resolution>    6.15   3.40   2.29   1.73   1.38   1.16   1.00   0.88   0.79
N(total)         241    896   2014   3520   5451   7511   9780  11964  12241
<Redundancy>     5.4    6.0    5.8    6.0    6.1    6.3    6.4    6.6    6.4
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.1   99.9  100.0   94.5
<I/sigma>      306.6  186.9   91.6   70.6   31.6   17.1    9.6    4.4    1.8
R(int)         0.010  0.013  0.014  0.015  0.020  0.029  0.047  0.091  0.184
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     ks1570
_STOE_measurement_max_exposure_per_frame '600.0 s'
_STOE_measurement_mean_exposure_per_frame '600.0 s'
_STOE_measurement_min_exposure_per_frame '600.0 s'
_STOE_measurement_total_exposure_time '60.0 h'
_STOE_measurement_total_frame_number 360
_STOE_measurement_total_run_number 2
_STOE_measurement_tube_power     '1.5 kW'
####################################################################### 
# 
# 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_ks1575
_database_code_depnum_ccdc_archive 'CCDC 2166346'
loop_
_audit_author_name
_audit_author_address
'Dr. Fabian Dankert'
;Leibniz Institute for Catalysis (LIKAT)
Germany
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_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         'C35 H50 Cl7 Ga P2'
_chemical_formula_sum            'C35 H50 Cl7 Ga P2'
_chemical_formula_weight         850.56
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.0543(14)
_cell_length_b                   25.215(2)
_cell_length_c                   16.013(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.350(12)
_cell_angle_gamma                90
_cell_volume                     4436.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5954
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.98
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.6088
_exptl_absorpt_correction_T_min  0.4610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             1760
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57514
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.513
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 360 frames, detector distance = 110 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.757
_reflns_d_resolution_low         13.459
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              33
_reflns_limit_k_min              -33
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                7636
_reflns_number_total             9185
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9185
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl7-C36A = Cl6-C36A = Cl6-C36 = Cl7-C36
 1.8 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C36) = Uanis(C36A)
4. Others
 Sof(H35C)=Sof(H35D)=Sof(Cl9A)=1-FVAR(1)
 Sof(H35A)=Sof(H35B)=Sof(Cl9)=FVAR(1)
 Sof(C36)=Sof(H36C)=Sof(H36D)=1-FVAR(2)
 Sof(C36A)=Sof(H36A)=Sof(H36B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C25(H25), C13(H13), C16(H16), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C35(H35C,H35D), C35(H35A,H35B), C36A(H36A,H36B), C36(H36C,H36D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C22(H22), C21(H21), C23(H23), C10(H10), C9(H9),
 C11(H11)
5.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,
 H18B,H18C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.84579(2) 0.76719(2) 0.61745(2) 0.03003(8) Uani 1 1 d . . . . .
P1 P 0.63468(4) 0.78187(2) 0.61450(3) 0.02365(11) Uani 1 1 d . . . . .
P2 P 0.57020(5) 0.73830(2) 0.50233(3) 0.02902(12) Uani 1 1 d . . . . .
Cl1 Cl 0.93568(5) 0.76297(2) 0.74549(3) 0.04454(14) Uani 1 1 d . . . . .
Cl2 Cl 0.89908(5) 0.69901(2) 0.54497(4) 0.04298(13) Uani 1 1 d . . . . .
Cl3 Cl 0.91749(5) 0.83587(2) 0.55570(4) 0.04597(14) Uani 1 1 d . . . . .
Cl8 Cl 0.70882(8) 0.99864(3) 0.52926(5) 0.0663(2) Uani 1 1 d . . . . .
Cl6 Cl 0.48619(7) 0.56483(3) 0.92716(5) 0.06550(19) Uani 1 1 d D . . . .
Cl7 Cl 0.36035(9) 0.49444(4) 0.80122(7) 0.0893(3) Uani 1 1 d D . . . .
C1 C 0.58291(16) 0.75934(7) 0.71432(11) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.56819(16) 0.70777(7) 0.74656(11) 0.0253(4) Uani 1 1 d . . . . .
C3 C 0.55152(18) 0.70269(8) 0.83090(12) 0.0310(4) Uani 1 1 d . . . . .
H3 H 0.541898 0.668927 0.852604 0.037 Uiso 1 1 calc R U . . .
C6 C 0.56789(16) 0.80388(7) 0.76639(11) 0.0259(4) Uani 1 1 d . . . . .
C32 C 0.4127(2) 0.75512(12) 0.47501(15) 0.0486(6) Uani 1 1 d . . . . .
H32A H 0.366397 0.744144 0.519284 0.073 Uiso 1 1 calc R U . . .
H32B H 0.382562 0.737413 0.423829 0.073 Uiso 1 1 calc R U . . .
H32C H 0.405089 0.792776 0.467327 0.073 Uiso 1 1 calc R U . . .
C25 C 0.77893(18) 0.63498(9) 0.73715(15) 0.0381(5) Uani 1 1 d . . . . .
H25 H 0.790640 0.673407 0.733563 0.046 Uiso 1 1 calc R U . . .
C19 C 0.55448(17) 0.65686(7) 0.69734(11) 0.0265(4) Uani 1 1 d . . . . .
C5 C 0.55319(18) 0.79610(8) 0.85064(12) 0.0328(4) Uani 1 1 d . . . . .
H5 H 0.546286 0.825319 0.885237 0.039 Uiso 1 1 calc R U . . .
C7 C 0.55645(17) 0.86054(7) 0.73599(11) 0.0272(4) Uani 1 1 d . . . . .
C13 C 0.76735(19) 0.88381(8) 0.81144(14) 0.0370(5) Uani 1 1 d . . . . .
H13 H 0.772762 0.845067 0.815135 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6532(2) 0.76910(9) 0.42484(12) 0.0365(5) Uani 1 1 d . . . . .
H31A H 0.651589 0.806914 0.431657 0.055 Uiso 1 1 calc R U . . .
H31B H 0.616247 0.759907 0.369654 0.055 Uiso 1 1 calc R U . . .
H31C H 0.735960 0.756932 0.431864 0.055 Uiso 1 1 calc R U . . .
C16 C 0.34147(19) 0.83881(9) 0.66613(16) 0.0409(5) Uani 1 1 d . . . . .
H16 H 0.377368 0.804229 0.655685 0.049 Uiso 1 1 calc R U . . .
C28 C 0.32364(18) 0.67420(9) 0.67712(14) 0.0375(5) Uani 1 1 d . . . . .
H28 H 0.349716 0.711163 0.685280 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5859(2) 0.66839(9) 0.48851(14) 0.0408(5) Uani 1 1 d . . . . .
H33A H 0.668877 0.658201 0.504812 0.061 Uiso 1 1 calc R U . . .
H33B H 0.563846 0.659449 0.430554 0.061 Uiso 1 1 calc R U . . .
H33C H 0.533574 0.649965 0.522739 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5487(2) 0.74576(8) 0.88368(13) 0.0352(4) Uani 1 1 d . . . . .
H4 H 0.543787 0.740908 0.940779 0.042 Uiso 1 1 calc R U . . .
C12 C 0.44528(18) 0.87704(8) 0.69104(13) 0.0314(4) Uani 1 1 d . . . . .
C22 C 0.5167(2) 0.55774(8) 0.62148(14) 0.0396(5) Uani 1 1 d . . . . .
H22 H 0.504770 0.525051 0.594957 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6316(2) 0.57292(8) 0.65429(14) 0.0366(5) Uani 1 1 d . . . . .
H21 H 0.696536 0.550025 0.649766 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8825(2) 0.60763(10) 0.69789(18) 0.0514(6) Uani 1 1 d . . . . .
H27A H 0.883189 0.570548 0.711540 0.077 Uiso 1 1 calc R U . . .
H27B H 0.958714 0.623279 0.719510 0.077 Uiso 1 1 calc R U . . .
H27C H 0.870457 0.611885 0.637967 0.077 Uiso 1 1 calc R U . . .
C24 C 0.43544(18) 0.64077(8) 0.66593(12) 0.0304(4) Uani 1 1 d . . . . .
C23 C 0.4188(2) 0.59100(8) 0.62788(14) 0.0368(5) Uani 1 1 d . . . . .
H23 H 0.340981 0.580169 0.606652 0.044 Uiso 1 1 calc R U . . .
C29 C 0.2682(2) 0.65624(12) 0.75556(17) 0.0561(7) Uani 1 1 d . . . . .
H29A H 0.245123 0.619611 0.749800 0.084 Uiso 1 1 calc R U . . .
H29B H 0.197695 0.677345 0.762321 0.084 Uiso 1 1 calc R U . . .
H29C H 0.327016 0.660463 0.803899 0.084 Uiso 1 1 calc R U . . .
C8 C 0.64761(18) 0.89796(8) 0.76064(12) 0.0301(4) Uani 1 1 d . . . . .
C20 C 0.65366(18) 0.62171(8) 0.69416(12) 0.0298(4) Uani 1 1 d . . . . .
C10 C 0.5197(2) 0.96731(8) 0.69489(14) 0.0413(5) Uani 1 1 d . . . . .
H10 H 0.507737 1.002896 0.681145 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6269(2) 0.95098(8) 0.73907(13) 0.0388(5) Uani 1 1 d . . . . .
H9 H 0.687049 0.975914 0.754946 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4299(2) 0.93052(9) 0.67103(14) 0.0382(5) Uani 1 1 d . . . . .
H11 H 0.357653 0.941725 0.640956 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7713(2) 0.90577(11) 0.90038(15) 0.0536(6) Uani 1 1 d . . . . .
H14A H 0.767975 0.943800 0.898289 0.080 Uiso 1 1 calc R U . . .
H14B H 0.845455 0.894822 0.932672 0.080 Uiso 1 1 calc R U . . .
H14C H 0.703005 0.892535 0.926201 0.080 Uiso 1 1 calc R U . . .
C15 C 0.8774(2) 0.90398(10) 0.77027(17) 0.0488(6) Uani 1 1 d . . . . .
H15A H 0.872449 0.891358 0.713433 0.073 Uiso 1 1 calc R U . . .
H15B H 0.950915 0.891160 0.801191 0.073 Uiso 1 1 calc R U . . .
H15C H 0.877638 0.942050 0.770397 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2620(2) 0.85489(12) 0.58650(19) 0.0588(7) Uani 1 1 d . . . . .
H18A H 0.218749 0.886850 0.596694 0.088 Uiso 1 1 calc R U . . .
H18B H 0.204745 0.827094 0.570367 0.088 Uiso 1 1 calc R U . . .
H18C H 0.312190 0.860858 0.542193 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7903(2) 0.61951(13) 0.83004(17) 0.0586(7) Uani 1 1 d . . . . .
H26A H 0.776046 0.582141 0.834943 0.088 Uiso 1 1 calc R U . . .
H26B H 0.731342 0.638787 0.857744 0.088 Uiso 1 1 calc R U . . .
H26C H 0.870613 0.627893 0.855741 0.088 Uiso 1 1 calc R U . . .
C30 C 0.2252(2) 0.67204(11) 0.60200(18) 0.0518(6) Uani 1 1 d . . . . .
H30A H 0.262087 0.676685 0.550943 0.078 Uiso 1 1 calc R U . . .
H30B H 0.167028 0.699800 0.606977 0.078 Uiso 1 1 calc R U . . .
H30C H 0.184903 0.638297 0.600962 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2625(2) 0.83183(13) 0.7384(2) 0.0659(8) Uani 1 1 d . . . . .
H17A H 0.312512 0.820118 0.787819 0.099 Uiso 1 1 calc R U . . .
H17B H 0.200436 0.805921 0.722943 0.099 Uiso 1 1 calc R U . . .
H17C H 0.225264 0.865074 0.749697 0.099 Uiso 1 1 calc R U . . .
C35 C 0.6694(3) 0.93178(12) 0.52273(19) 0.0702(8) Uani 1 1 d . . . . .
H35C H 0.743213 0.911607 0.518651 0.084 Uiso 0.489(10) 1 calc R U P A 2
H35D H 0.639365 0.921866 0.575224 0.084 Uiso 0.489(10) 1 calc R U P A 2
H35A H 0.601788 0.925118 0.555102 0.084 Uiso 0.511(10) 1 calc R U P A 1
H35B H 0.737787 0.910303 0.545924 0.084 Uiso 0.511(10) 1 calc R U P A 1
C36A C 0.470(2) 0.4974(5) 0.8909(15) 0.0762(15) Uani 0.134(10) 1 d D . P B 3
H36A H 0.547341 0.484232 0.876748 0.091 Uiso 0.134(10) 1 calc R U P B 3
H36B H 0.443898 0.475167 0.935120 0.091 Uiso 0.134(10) 1 calc R U P B 3
Cl9A Cl 0.5679(6) 0.91266(9) 0.4456(4) 0.0828(18) Uani 0.489(10) 1 d . . P A 2
Cl9 Cl 0.6278(4) 0.91429(9) 0.41621(15) 0.0560(9) Uani 0.511(10) 1 d . . P A 1
C36 C 0.4983(3) 0.5157(2) 0.8518(3) 0.0762(15) Uani 0.866(10) 1 d D . P B 4
H36C H 0.547725 0.529142 0.810115 0.091 Uiso 0.866(10) 1 calc R U P B 4
H36D H 0.540415 0.485447 0.878827 0.091 Uiso 0.866(10) 1 calc R U P B 4


_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 2.3582(6) . ?
Ga1 Cl1 2.1799(7) . ?
Ga1 Cl2 2.1911(6) . ?
Ga1 Cl3 2.1860(6) . ?
P1 P2 2.1583(7) . ?
P1 C1 1.8459(18) . ?
P2 C32 1.798(2) . ?
P2 C31 1.799(2) . ?
P2 C33 1.788(2) . ?
Cl8 C35 1.742(3) . ?
Cl6 C36A 1.800(10) . ?
Cl6 C36 1.744(3) . ?
Cl7 C36A 1.774(10) . ?
Cl7 C36 1.731(4) . ?
C1 C2 1.415(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.389(3) . ?
C2 C19 1.505(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C6 C5 1.391(3) . ?
C6 C7 1.510(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C27 1.530(3) . ?
C25 C20 1.514(3) . ?
C25 C26 1.529(3) . ?
C19 C24 1.415(3) . ?
C19 C20 1.415(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(3) . ?
C7 C12 1.416(3) . ?
C7 C8 1.405(3) . ?
C13 H13 0.9800 . ?
C13 C8 1.518(3) . ?
C13 C14 1.524(3) . ?
C13 C15 1.533(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C12 1.518(3) . ?
C16 C18 1.522(3) . ?
C16 C17 1.535(4) . ?
C28 H28 0.9800 . ?
C28 C24 1.523(3) . ?
C28 C29 1.526(3) . ?
C28 C30 1.531(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C4 H4 0.9300 . ?
C12 C11 1.392(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(3) . ?
C22 C23 1.382(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.395(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 C23 1.398(3) . ?
C23 H23 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C8 C9 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.374(3) . ?
C10 C11 1.381(3) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C35 H35C 0.9700 . ?
C35 H35D 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 Cl9A 1.646(4) . ?
C35 Cl9 1.773(3) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?

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
Cl1 Ga1 P1 111.94(2) . . ?
Cl1 Ga1 Cl2 109.80(3) . . ?
Cl1 Ga1 Cl3 108.28(2) . . ?
Cl2 Ga1 P1 115.85(2) . . ?
Cl3 Ga1 P1 105.91(2) . . ?
Cl3 Ga1 Cl2 104.47(3) . . ?
P2 P1 Ga1 99.89(3) . . ?
C1 P1 Ga1 109.59(6) . . ?
C1 P1 P2 117.29(6) . . ?
C32 P2 P1 107.71(9) . . ?
C32 P2 C31 106.50(11) . . ?
C31 P2 P1 101.98(7) . . ?
C33 P2 P1 125.26(8) . . ?
C33 P2 C32 107.90(12) . . ?
C33 P2 C31 106.04(10) . . ?
C2 C1 P1 131.13(14) . . ?
C2 C1 C6 119.16(16) . . ?
C6 C1 P1 109.44(13) . . ?
C1 C2 C19 126.99(16) . . ?
C3 C2 C1 118.20(17) . . ?
C3 C2 C19 114.45(16) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.53(18) . . ?
C4 C3 H3 118.7 . . ?
C1 C6 C7 124.77(16) . . ?
C5 C6 C1 119.48(17) . . ?
C5 C6 C7 115.57(16) . . ?
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 . . ?
C27 C25 H25 108.2 . . ?
C20 C25 H25 108.2 . . ?
C20 C25 C27 113.7(2) . . ?
C20 C25 C26 111.00(19) . . ?
C26 C25 H25 108.2 . . ?
C26 C25 C27 107.46(19) . . ?
C24 C19 C2 117.80(16) . . ?
C20 C19 C2 121.29(17) . . ?
C20 C19 C24 120.09(17) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.02(18) . . ?
C4 C5 H5 119.5 . . ?
C12 C7 C6 118.60(17) . . ?
C8 C7 C6 120.86(17) . . ?
C8 C7 C12 120.05(17) . . ?
C8 C13 H13 108.1 . . ?
C8 C13 C14 110.40(19) . . ?
C8 C13 C15 112.20(18) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C15 109.82(19) . . ?
C15 C13 H13 108.1 . . ?
P2 C31 H31A 109.5 . . ?
P2 C31 H31B 109.5 . . ?
P2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C16 H16 107.5 . . ?
C12 C16 C18 113.6(2) . . ?
C12 C16 C17 110.5(2) . . ?
C18 C16 H16 107.5 . . ?
C18 C16 C17 109.8(2) . . ?
C17 C16 H16 107.5 . . ?
C24 C28 H28 108.1 . . ?
C24 C28 C29 109.72(19) . . ?
C24 C28 C30 113.78(19) . . ?
C29 C28 H28 108.1 . . ?
C29 C28 C30 108.74(19) . . ?
C30 C28 H28 108.1 . . ?
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 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.08(18) . . ?
C5 C4 H4 120.5 . . ?
C7 C12 C16 122.37(18) . . ?
C11 C12 C7 118.58(19) . . ?
C11 C12 C16 119.03(19) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C21 H21 119.1 . . ?
C22 C21 C20 121.8(2) . . ?
C20 C21 H21 119.1 . . ?
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 . . ?
C19 C24 C28 122.30(17) . . ?
C23 C24 C19 118.99(19) . . ?
C23 C24 C28 118.59(18) . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
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 . . ?
C7 C8 C13 123.27(17) . . ?
C9 C8 C7 118.79(19) . . ?
C9 C8 C13 117.93(18) . . ?
C19 C20 C25 121.23(18) . . ?
C21 C20 C25 120.50(18) . . ?
C21 C20 C19 118.17(19) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 H11 119.3 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
Cl8 C35 H35C 107.7 . . ?
Cl8 C35 H35D 107.7 . . ?
Cl8 C35 H35A 109.8 . . ?
Cl8 C35 H35B 109.8 . . ?
Cl8 C35 Cl9 109.6(2) . . ?
H35C C35 H35D 107.1 . . ?
H35A C35 H35B 108.2 . . ?
Cl9A C35 Cl8 118.3(2) . . ?
Cl9A C35 H35C 107.7 . . ?
Cl9A C35 H35D 107.7 . . ?
Cl9 C35 H35A 109.8 . . ?
Cl9 C35 H35B 109.8 . . ?
Cl6 C36A H36A 109.7 . . ?
Cl6 C36A H36B 109.7 . . ?
Cl7 C36A Cl6 109.6(6) . . ?
Cl7 C36A H36A 109.7 . . ?
Cl7 C36A H36B 109.7 . . ?
H36A C36A H36B 108.2 . . ?
Cl6 C36 H36C 108.7 . . ?
Cl6 C36 H36D 108.7 . . ?
Cl7 C36 Cl6 114.4(2) . . ?
Cl7 C36 H36C 108.7 . . ?
Cl7 C36 H36D 108.7 . . ?
H36C C36 H36D 107.6 . . ?

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 -72.06(18) . . . . ?
Ga1 P1 C1 C6 101.73(12) . . . . ?
P1 C1 C2 C3 166.97(15) . . . . ?
P1 C1 C2 C19 -20.4(3) . . . . ?
P1 C1 C6 C5 -167.19(15) . . . . ?
P1 C1 C6 C7 17.9(2) . . . . ?
P2 P1 C1 C2 40.82(19) . . . . ?
P2 P1 C1 C6 -145.39(11) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C2 C19 C24 -89.4(2) . . . . ?
C1 C2 C19 C20 100.9(2) . . . . ?
C1 C6 C5 C4 -2.3(3) . . . . ?
C1 C6 C7 C12 74.9(2) . . . . ?
C1 C6 C7 C8 -113.1(2) . . . . ?
C2 C1 C6 C5 7.5(3) . . . . ?
C2 C1 C6 C7 -167.44(17) . . . . ?
C2 C3 C4 C5 5.1(3) . . . . ?
C2 C19 C24 C28 2.7(3) . . . . ?
C2 C19 C24 C23 -173.21(17) . . . . ?
C2 C19 C20 C25 -2.6(3) . . . . ?
C2 C19 C20 C21 173.83(17) . . . . ?
C3 C2 C19 C24 83.4(2) . . . . ?
C3 C2 C19 C20 -86.2(2) . . . . ?
C6 C1 C2 C3 -6.3(3) . . . . ?
C6 C1 C2 C19 166.31(17) . . . . ?
C6 C5 C4 C3 -3.9(3) . . . . ?
C6 C7 C12 C16 -5.2(3) . . . . ?
C6 C7 C12 C11 173.08(18) . . . . ?
C6 C7 C8 C13 6.0(3) . . . . ?
C6 C7 C8 C9 -172.69(18) . . . . ?
C19 C2 C3 C4 -173.44(19) . . . . ?
C19 C24 C23 C22 0.5(3) . . . . ?
C5 C6 C7 C12 -100.2(2) . . . . ?
C5 C6 C7 C8 71.8(2) . . . . ?
C7 C6 C5 C4 173.05(19) . . . . ?
C7 C12 C11 C10 -0.7(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C13 C8 C9 C10 -178.4(2) . . . . ?
C16 C12 C11 C10 177.6(2) . . . . ?
C28 C24 C23 C22 -175.6(2) . . . . ?
C12 C7 C8 C13 177.86(18) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
C22 C21 C20 C25 173.9(2) . . . . ?
C22 C21 C20 C19 -2.5(3) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C27 C25 C20 C19 -154.50(18) . . . . ?
C27 C25 C20 C21 29.2(3) . . . . ?
C24 C19 C20 C25 -172.02(18) . . . . ?
C24 C19 C20 C21 4.4(3) . . . . ?
C23 C22 C21 C20 -0.4(3) . . . . ?
C29 C28 C24 C19 -93.9(2) . . . . ?
C29 C28 C24 C23 82.0(2) . . . . ?
C8 C7 C12 C16 -177.26(19) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
C20 C19 C24 C28 172.50(18) . . . . ?
C20 C19 C24 C23 -3.4(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C11 C10 C9 C8 0.0(3) . . . . ?
C14 C13 C8 C7 -109.5(2) . . . . ?
C14 C13 C8 C9 69.3(2) . . . . ?
C15 C13 C8 C7 127.7(2) . . . . ?
C15 C13 C8 C9 -53.6(3) . . . . ?
C18 C16 C12 C7 -151.2(2) . . . . ?
C18 C16 C12 C11 30.5(3) . . . . ?
C26 C25 C20 C19 84.2(2) . . . . ?
C26 C25 C20 C21 -92.1(2) . . . . ?
C30 C28 C24 C19 144.0(2) . . . . ?
C30 C28 C24 C23 -40.0(3) . . . . ?
C17 C16 C12 C7 84.8(3) . . . . ?
C17 C16 C12 C11 -93.5(3) . . . . ?

_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 -0.500 0.000 0.000 275.2 73.5 ?
2 0.000 0.500 0.500 275.2 73.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '110.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   12.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.3
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 56.2
_STOE_evaluation_LANA_max_2theta_desired 56.2
_STOE_evaluation_LANA_mean_redundancy 6.3
_STOE_evaluation_LANA_number_refls_after_OR 66969
_STOE_evaluation_LANA_number_refls_outliers 9416
_STOE_evaluation_LANA_number_refls_total 76385
_STOE_evaluation_LANA_number_refls_unique 10649
_STOE_evaluation_LANA_number_refls_written 66969
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           5.6   11.6   17.6   23.6   29.6   35.6   41.6   47.6   53.6
#----------------------------------------------------------------------------
<Resolution>    6.13   3.36   2.28   1.72   1.38   1.16   1.00   0.88   0.79
N(total)         306   1272   2869   5025   7719  10615  13941  17143  17495
<Redundancy>     5.3    5.7    5.6    5.7    5.9    6.1    6.3    6.6    6.6
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0  100.0   93.5
<I/sigma>      367.8  280.9  121.1   82.0   38.8   22.2   12.4    6.2    3.0
R(int)         0.014  0.017  0.018  0.017  0.021  0.029  0.041  0.067  0.119
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     ks1575
_STOE_measurement_max_exposure_per_frame '120.0 s'
_STOE_measurement_mean_exposure_per_frame '120.0 s'
_STOE_measurement_min_exposure_per_frame '120.0 s'
_STOE_measurement_total_exposure_time '12.0 h'
_STOE_measurement_total_frame_number 360
_STOE_measurement_total_run_number 2
_STOE_measurement_tube_power     '1.5 kW'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_ax1995_MesStarPH2OB_C6F5_3_cmpd_5MesStar
_database_code_depnum_ccdc_archive 'CCDC 2166344'
loop_
_audit_author_name
_audit_author_address
'Dr. Fabian Dankert'
;Leibniz Institute for Catalysis (LIKAT)
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-06-23 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         ?
_chemical_formula_sum            'C36 H31 B F15 O P'
_chemical_formula_weight         806.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.1182(9)
_cell_length_b                   10.1216(9)
_cell_length_c                   19.4301(18)
_cell_angle_alpha                88.8323(25)
_cell_angle_beta                 82.0559(25)
_cell_angle_gamma                63.1869(22)
_cell_volume                     1756.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.39

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81470
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10248
_reflns_number_gt                7944
_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       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0495P)²+0.7806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10248
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
C1 C 0.18550(15) 0.11387(15) 0.74166(7) 0.0203(2) Uani 1 1 d . . . . .
C2 C 0.33988(15) 0.01202(15) 0.72654(7) 0.0211(3) Uani 1 1 d . . . . .
C3 C 0.40901(16) -0.06976(17) 0.78133(8) 0.0278(3) Uani 1 1 d . . . . .
H3 H 0.5136 -0.1331 0.7730 0.033 Uiso 1 1 calc R U . . .
C4 C 0.33285(17) -0.06308(18) 0.84689(8) 0.0294(3) Uani 1 1 d . . . . .
C5 C 0.17824(18) 0.02302(18) 0.85683(8) 0.0304(3) Uani 1 1 d . . . . .
H5 H 0.1234 0.0205 0.9002 0.036 Uiso 1 1 calc R U . . .
C6 C 0.10024(16) 0.11198(16) 0.80685(7) 0.0248(3) Uani 1 1 d . . . . .
C7 C 0.44126(15) -0.02492(15) 0.65510(7) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.35893(18) 0.02924(18) 0.59147(8) 0.0290(3) Uani 1 1 d . . . . .
H8A H 0.3192 0.1371 0.5900 0.043 Uiso 1 1 calc R U . . .
H8B H 0.2763 0.0028 0.5949 0.043 Uiso 1 1 calc R U . . .
H8C H 0.4288 -0.0177 0.5489 0.043 Uiso 1 1 calc R U . . .
C9 C 0.55672(17) 0.03438(18) 0.65484(9) 0.0310(3) Uani 1 1 d . . . . .
H9A H 0.6211 0.0092 0.6097 0.046 Uiso 1 1 calc R U . . .
H9B H 0.6181 -0.0105 0.6917 0.046 Uiso 1 1 calc R U . . .
H9C H 0.5047 0.1423 0.6630 0.046 Uiso 1 1 calc R U . . .
C10 C 0.52463(19) -0.19543(17) 0.64393(9) 0.0345(3) Uani 1 1 d . . . . .
H10A H 0.5831 -0.2219 0.5973 0.052 Uiso 1 1 calc R U . . .
H10B H 0.4518 -0.2351 0.6484 0.052 Uiso 1 1 calc R U . . .
H10C H 0.5918 -0.2374 0.6789 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4098(2) -0.1526(2) 0.90664(9) 0.0379(4) Uani 1 1 d . . . . .
C12 C 0.5797(2) -0.2207(3) 0.89013(12) 0.0713(8) Uani 1 1 d . . . . .
H12A H 0.6145 -0.2921 0.8504 0.107 Uiso 1 1 calc R U . . .
H12B H 0.6243 -0.2716 0.9307 0.107 Uiso 1 1 calc R U . . .
H12C H 0.6096 -0.1424 0.8788 0.107 Uiso 1 1 calc R U . . .
C13 C 0.3616(3) -0.2761(2) 0.92046(11) 0.0556(6) Uani 1 1 d . . . . .
H13A H 0.2524 -0.2318 0.9319 0.083 Uiso 1 1 calc R U . . .
H13B H 0.4075 -0.3329 0.9595 0.083 Uiso 1 1 calc R U . . .
H13C H 0.3942 -0.3422 0.8788 0.083 Uiso 1 1 calc R U . . .
C14 C 0.3592(2) -0.0509(2) 0.97232(9) 0.0445(4) Uani 1 1 d . . . . .
H14A H 0.3840 0.0314 0.9631 0.067 Uiso 1 1 calc R U . . .
H14B H 0.4104 -0.1073 1.0103 0.067 Uiso 1 1 calc R U . . .
H14C H 0.2508 -0.0118 0.9856 0.067 Uiso 1 1 calc R U . . .
C15 C -0.07344(17) 0.19452(19) 0.82340(8) 0.0316(3) Uani 1 1 d . . . . .
C16 C -0.14447(17) 0.17602(19) 0.76181(9) 0.0343(3) Uani 1 1 d . . . . .
H16A H -0.2537 0.2295 0.7729 0.051 Uiso 1 1 calc R U . . .
H16B H -0.1140 0.0706 0.7528 0.051 Uiso 1 1 calc R U . . .
H16C H -0.1111 0.2161 0.7204 0.051 Uiso 1 1 calc R U . . .
C17 C -0.1315(2) 0.3579(2) 0.84721(10) 0.0439(4) Uani 1 1 d . . . . .
H17A H -0.1077 0.4115 0.8088 0.066 Uiso 1 1 calc R U . . .
H17B H -0.0835 0.3632 0.8868 0.066 Uiso 1 1 calc R U . . .
H17C H -0.2402 0.4028 0.8611 0.066 Uiso 1 1 calc R U . . .
C18 C -0.1300(2) 0.1238(3) 0.88412(11) 0.0531(5) Uani 1 1 d . . . . .
H18A H -0.2396 0.1705 0.8908 0.080 Uiso 1 1 calc R U . . .
H18B H -0.0956 0.1385 0.9268 0.080 Uiso 1 1 calc R U . . .
H18C H -0.0906 0.0174 0.8734 0.080 Uiso 1 1 calc R U . . .
C19 C 0.18146(16) 0.50327(16) 0.77148(7) 0.0229(3) Uani 1 1 d . . . . .
C20 C 0.28006(18) 0.39815(17) 0.81135(8) 0.0287(3) Uani 1 1 d . . . . .
C21 C 0.2632(2) 0.4060(2) 0.88289(9) 0.0371(4) Uani 1 1 d . . . . .
C22 C 0.1418(2) 0.5233(2) 0.91917(8) 0.0395(4) Uani 1 1 d . . . . .
C23 C 0.0386(2) 0.6291(2) 0.88314(9) 0.0359(4) Uani 1 1 d . . . . .
C24 C 0.05921(17) 0.61684(18) 0.81110(8) 0.0288(3) Uani 1 1 d . . . . .
C25 C 0.09966(14) 0.62094(14) 0.64541(7) 0.0188(2) Uani 1 1 d . . . . .
C26 C 0.00498(15) 0.61714(15) 0.60115(7) 0.0214(3) Uani 1 1 d . . . . .
C27 C -0.07633(15) 0.73510(16) 0.56211(7) 0.0230(3) Uani 1 1 d . . . . .
C28 C -0.06634(15) 0.86525(16) 0.56702(7) 0.0235(3) Uani 1 1 d . . . . .
C29 C 0.02332(15) 0.87659(15) 0.61122(7) 0.0235(3) Uani 1 1 d . . . . .
C30 C 0.10349(15) 0.75632(16) 0.64874(7) 0.0217(3) Uani 1 1 d . . . . .
C31 C 0.38522(14) 0.45301(14) 0.65225(7) 0.0193(2) Uani 1 1 d . . . . .
C32 C 0.48538(15) 0.47943(15) 0.68458(7) 0.0220(3) Uani 1 1 d . . . . .
C33 C 0.62987(15) 0.44511(16) 0.65346(8) 0.0259(3) Uani 1 1 d . . . . .
C34 C 0.68003(15) 0.38082(16) 0.58735(8) 0.0276(3) Uani 1 1 d . . . . .
C35 C 0.58438(16) 0.35531(16) 0.55208(7) 0.0247(3) Uani 1 1 d . . . . .
C36 C 0.43975(15) 0.39467(15) 0.58433(7) 0.0214(3) Uani 1 1 d . . . . .
B1 B 0.21514(16) 0.48243(17) 0.68618(8) 0.0194(3) Uani 1 1 d . . . . .
F1 F 0.40342(11) 0.28256(10) 0.77930(5) 0.0360(2) Uani 1 1 d . . . . .
F2 F 0.36624(15) 0.30284(14) 0.91746(6) 0.0558(3) Uani 1 1 d . . . . .
F3 F 0.12585(16) 0.53473(16) 0.98877(5) 0.0581(3) Uani 1 1 d . . . . .
F4 F -0.08046(14) 0.74367(14) 0.91800(6) 0.0541(3) Uani 1 1 d . . . . .
F5 F -0.04912(11) 0.72459(12) 0.78048(5) 0.0403(2) Uani 1 1 d . . . . .
F6 F -0.01395(10) 0.49478(10) 0.59356(5) 0.0303(2) Uani 1 1 d . . . . .
F7 F -0.16374(10) 0.72258(11) 0.51922(5) 0.0333(2) Uani 1 1 d . . . . .
F8 F -0.14336(10) 0.98049(10) 0.52950(5) 0.0325(2) Uani 1 1 d . . . . .
F9 F 0.03195(11) 1.00445(10) 0.61699(5) 0.0337(2) Uani 1 1 d . . . . .
F10 F 0.18934(10) 0.77434(10) 0.69143(5) 0.03014(19) Uani 1 1 d . . . . .
F11 F 0.44719(10) 0.54160(10) 0.74957(5) 0.02918(19) Uani 1 1 d . . . . .
F12 F 0.72044(10) 0.47577(10) 0.68766(5) 0.0351(2) Uani 1 1 d . . . . .
F13 F 0.82032(10) 0.34419(12) 0.55772(6) 0.0412(2) Uani 1 1 d . . . . .
F14 F 0.63090(11) 0.29463(11) 0.48716(5) 0.0354(2) Uani 1 1 d . . . . .
F15 F 0.35093(10) 0.37147(10) 0.54540(4) 0.02783(18) Uani 1 1 d . . . . .
P1 P 0.10862(4) 0.26618(4) 0.68699(2) 0.01978(8) Uani 1 1 d . . . . .
O1 O 0.21395(10) 0.33599(10) 0.66785(5) 0.02151(19) Uani 1 1 d . . . . .
H1 H -0.0150(19) 0.3628(19) 0.7181(9) 0.024(4) Uiso 1 1 d . . . . .
H2 H 0.0737(18) 0.2339(18) 0.6302(8) 0.021(4) Uiso 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 C2 1.4219(19) . ?
C1 C6 1.4355(18) . ?
C1 P1 1.7859(13) . ?
C2 C3 1.3983(19) . ?
C2 C7 1.5492(19) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 C11 1.532(2) . ?
C5 C6 1.383(2) . ?
C5 H5 0.9500 . ?
C6 C15 1.556(2) . ?
C7 C9 1.535(2) . ?
C7 C8 1.539(2) . ?
C7 C10 1.545(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.524(3) . ?
C11 C14 1.532(3) . ?
C11 C13 1.540(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.534(2) . ?
C15 C17 1.540(3) . ?
C15 C18 1.543(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 1.391(2) . ?
C19 C20 1.396(2) . ?
C19 B1 1.643(2) . ?
C20 F1 1.3461(19) . ?
C20 C21 1.376(2) . ?
C21 F2 1.346(2) . ?
C21 C22 1.376(3) . ?
C22 F3 1.3405(19) . ?
C22 C23 1.375(3) . ?
C23 F4 1.342(2) . ?
C23 C24 1.386(2) . ?
C24 F5 1.3491(18) . ?
C25 C26 1.3860(18) . ?
C25 C30 1.3913(19) . ?
C25 B1 1.6404(19) . ?
C26 F6 1.3496(15) . ?
C26 C27 1.3882(19) . ?
C27 F7 1.3424(15) . ?
C27 C28 1.372(2) . ?
C28 F8 1.3423(15) . ?
C28 C29 1.374(2) . ?
C29 F9 1.3437(16) . ?
C29 C30 1.3812(19) . ?
C30 F10 1.3504(15) . ?
C31 C32 1.3858(18) . ?
C31 C36 1.3897(19) . ?
C31 B1 1.6483(19) . ?
C32 F11 1.3483(17) . ?
C32 C33 1.3892(19) . ?
C33 F12 1.3457(16) . ?
C33 C34 1.374(2) . ?
C34 F13 1.3385(16) . ?
C34 C35 1.374(2) . ?
C35 F14 1.3403(17) . ?
C35 C36 1.3870(19) . ?
C36 F15 1.3493(15) . ?
B1 O1 1.5371(17) . ?
P1 O1 1.5273(9) . ?
P1 H1 1.264(17) . ?
P1 H2 1.294(16) . ?

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
C2 C1 C6 120.32(12) . . ?
C2 C1 P1 118.94(10) . . ?
C6 C1 P1 119.60(10) . . ?
C3 C2 C1 117.19(12) . . ?
C3 C2 C7 115.12(12) . . ?
C1 C2 C7 127.64(12) . . ?
C4 C3 C2 123.30(14) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 117.47(13) . . ?
C3 C4 C11 122.88(14) . . ?
C5 C4 C11 119.55(14) . . ?
C6 C5 C4 123.47(13) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C1 117.25(13) . . ?
C5 C6 C15 117.87(12) . . ?
C1 C6 C15 124.76(13) . . ?
C9 C7 C8 109.51(12) . . ?
C9 C7 C10 108.90(12) . . ?
C8 C7 C10 104.65(13) . . ?
C9 C7 C2 110.17(12) . . ?
C8 C7 C2 115.58(11) . . ?
C10 C7 C2 107.72(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C4 112.07(14) . . ?
C12 C11 C14 108.49(18) . . ?
C4 C11 C14 109.32(15) . . ?
C12 C11 C13 109.70(19) . . ?
C4 C11 C13 108.32(15) . . ?
C14 C11 C13 108.89(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 112.87(14) . . ?
C16 C15 C18 104.58(15) . . ?
C17 C15 C18 105.59(15) . . ?
C16 C15 C6 110.52(13) . . ?
C17 C15 C6 112.34(13) . . ?
C18 C15 C6 110.54(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 113.51(13) . . ?
C24 C19 B1 126.76(12) . . ?
C20 C19 B1 119.71(13) . . ?
F1 C20 C21 116.16(14) . . ?
F1 C20 C19 119.48(13) . . ?
C21 C20 C19 124.33(15) . . ?
F2 C21 C22 119.81(15) . . ?
F2 C21 C20 120.71(17) . . ?
C22 C21 C20 119.44(16) . . ?
F3 C22 C23 120.59(17) . . ?
F3 C22 C21 120.20(17) . . ?
C23 C22 C21 119.21(15) . . ?
F4 C23 C22 119.72(15) . . ?
F4 C23 C24 120.68(16) . . ?
C22 C23 C24 119.60(16) . . ?
F5 C24 C23 115.25(14) . . ?
F5 C24 C19 120.89(13) . . ?
C23 C24 C19 123.86(15) . . ?
C26 C25 C30 113.72(12) . . ?
C26 C25 B1 127.40(12) . . ?
C30 C25 B1 118.58(11) . . ?
F6 C26 C25 120.90(12) . . ?
F6 C26 C27 115.29(12) . . ?
C25 C26 C27 123.82(13) . . ?
F7 C27 C28 119.72(12) . . ?
F7 C27 C26 120.59(13) . . ?
C28 C27 C26 119.68(12) . . ?
F8 C28 C27 120.71(13) . . ?
F8 C28 C29 120.20(13) . . ?
C27 C28 C29 119.09(12) . . ?
F9 C29 C28 119.37(12) . . ?
F9 C29 C30 121.13(13) . . ?
C28 C29 C30 119.50(13) . . ?
F10 C30 C29 116.75(12) . . ?
F10 C30 C25 119.08(12) . . ?
C29 C30 C25 124.17(12) . . ?
C32 C31 C36 113.99(12) . . ?
C32 C31 B1 126.89(12) . . ?
C36 C31 B1 119.12(11) . . ?
F11 C32 C31 121.25(12) . . ?
F11 C32 C33 115.32(12) . . ?
C31 C32 C33 123.43(13) . . ?
F12 C33 C34 119.89(13) . . ?
F12 C33 C32 120.20(14) . . ?
C34 C33 C32 119.91(13) . . ?
F13 C34 C33 120.20(13) . . ?
F13 C34 C35 120.59(14) . . ?
C33 C34 C35 119.22(13) . . ?
F14 C35 C34 119.97(13) . . ?
F14 C35 C36 120.95(13) . . ?
C34 C35 C36 119.08(13) . . ?
F15 C36 C35 115.55(12) . . ?
F15 C36 C31 120.22(12) . . ?
C35 C36 C31 124.23(13) . . ?
O1 B1 C25 111.78(10) . . ?
O1 B1 C19 106.32(10) . . ?
C25 B1 C19 114.83(11) . . ?
O1 B1 C31 102.65(10) . . ?
C25 B1 C31 106.25(10) . . ?
C19 B1 C31 114.43(11) . . ?
O1 P1 C1 111.63(6) . . ?
O1 P1 H1 109.4(8) . . ?
C1 P1 H1 109.2(8) . . ?
O1 P1 H2 108.4(7) . . ?
C1 P1 H2 114.4(7) . . ?
H1 P1 H2 103.4(10) . . ?
P1 O1 B1 136.04(9) . . ?

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 -10.9(2) . . . . ?
P1 C1 C2 C3 156.86(11) . . . . ?
C6 C1 C2 C7 166.40(13) . . . . ?
P1 C1 C2 C7 -25.87(19) . . . . ?
C1 C2 C3 C4 4.4(2) . . . . ?
C7 C2 C3 C4 -173.19(14) . . . . ?
C2 C3 C4 C5 4.0(2) . . . . ?
C2 C3 C4 C11 -179.73(15) . . . . ?
C3 C4 C5 C6 -6.3(3) . . . . ?
C11 C4 C5 C6 177.26(16) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C5 C6 C15 176.23(15) . . . . ?
C2 C1 C6 C5 8.8(2) . . . . ?
P1 C1 C6 C5 -158.87(12) . . . . ?
C2 C1 C6 C15 -167.14(14) . . . . ?
P1 C1 C6 C15 25.2(2) . . . . ?
C3 C2 C7 C9 -71.90(16) . . . . ?
C1 C2 C7 C9 110.79(16) . . . . ?
C3 C2 C7 C8 163.34(13) . . . . ?
C1 C2 C7 C8 -14.0(2) . . . . ?
C3 C2 C7 C10 46.77(17) . . . . ?
C1 C2 C7 C10 -130.55(15) . . . . ?
C3 C4 C11 C12 12.5(3) . . . . ?
C5 C4 C11 C12 -171.3(2) . . . . ?
C3 C4 C11 C14 132.78(17) . . . . ?
C5 C4 C11 C14 -51.0(2) . . . . ?
C3 C4 C11 C13 -108.7(2) . . . . ?
C5 C4 C11 C13 67.5(2) . . . . ?
C5 C6 C15 C16 -132.98(15) . . . . ?
C1 C6 C15 C16 42.9(2) . . . . ?
C5 C6 C15 C17 99.98(17) . . . . ?
C1 C6 C15 C17 -84.13(19) . . . . ?
C5 C6 C15 C18 -17.7(2) . . . . ?
C1 C6 C15 C18 158.21(16) . . . . ?
C24 C19 C20 F1 -179.79(13) . . . . ?
B1 C19 C20 F1 1.4(2) . . . . ?
C24 C19 C20 C21 -2.0(2) . . . . ?
B1 C19 C20 C21 179.23(14) . . . . ?
F1 C20 C21 F2 0.3(2) . . . . ?
C19 C20 C21 F2 -177.54(15) . . . . ?
F1 C20 C21 C22 178.25(15) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
F2 C21 C22 F3 -0.2(3) . . . . ?
C20 C21 C22 F3 -178.20(16) . . . . ?
F2 C21 C22 C23 179.03(16) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
F3 C22 C23 F4 -1.0(3) . . . . ?
C21 C22 C23 F4 179.77(16) . . . . ?
F3 C22 C23 C24 178.49(16) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
F4 C23 C24 F5 -1.5(2) . . . . ?
C22 C23 C24 F5 179.02(15) . . . . ?
F4 C23 C24 C19 178.43(15) . . . . ?
C22 C23 C24 C19 -1.0(3) . . . . ?
C20 C19 C24 F5 -177.74(13) . . . . ?
B1 C19 C24 F5 0.9(2) . . . . ?
C20 C19 C24 C23 2.3(2) . . . . ?
B1 C19 C24 C23 -179.03(14) . . . . ?
C30 C25 C26 F6 -178.33(12) . . . . ?
B1 C25 C26 F6 8.2(2) . . . . ?
C30 C25 C26 C27 1.53(19) . . . . ?
B1 C25 C26 C27 -171.98(13) . . . . ?
F6 C26 C27 F7 -1.45(19) . . . . ?
C25 C26 C27 F7 178.68(12) . . . . ?
F6 C26 C27 C28 179.05(12) . . . . ?
C25 C26 C27 C28 -0.8(2) . . . . ?
F7 C27 C28 F8 0.2(2) . . . . ?
C26 C27 C28 F8 179.66(12) . . . . ?
F7 C27 C28 C29 179.88(12) . . . . ?
C26 C27 C28 C29 -0.6(2) . . . . ?
F8 C28 C29 F9 0.6(2) . . . . ?
C27 C28 C29 F9 -179.08(12) . . . . ?
F8 C28 C29 C30 -179.10(12) . . . . ?
C27 C28 C29 C30 1.2(2) . . . . ?
F9 C29 C30 F10 0.42(19) . . . . ?
C28 C29 C30 F10 -179.85(12) . . . . ?
F9 C29 C30 C25 179.89(13) . . . . ?
C28 C29 C30 C25 -0.4(2) . . . . ?
C26 C25 C30 F10 178.52(12) . . . . ?
B1 C25 C30 F10 -7.35(18) . . . . ?
C26 C25 C30 C29 -0.9(2) . . . . ?
B1 C25 C30 C29 173.19(12) . . . . ?
C36 C31 C32 F11 177.23(12) . . . . ?
B1 C31 C32 F11 -3.2(2) . . . . ?
C36 C31 C32 C33 -2.66(19) . . . . ?
B1 C31 C32 C33 176.87(13) . . . . ?
F11 C32 C33 F12 -0.81(19) . . . . ?
C31 C32 C33 F12 179.10(12) . . . . ?
F11 C32 C33 C34 179.74(12) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
F12 C33 C34 F13 2.2(2) . . . . ?
C32 C33 C34 F13 -178.37(13) . . . . ?
F12 C33 C34 C35 -177.56(13) . . . . ?
C32 C33 C34 C35 1.9(2) . . . . ?
F13 C34 C35 F14 -0.7(2) . . . . ?
C33 C34 C35 F14 179.04(13) . . . . ?
F13 C34 C35 C36 -179.98(13) . . . . ?
C33 C34 C35 C36 -0.2(2) . . . . ?
F14 C35 C36 F15 -1.77(19) . . . . ?
C34 C35 C36 F15 177.51(12) . . . . ?
F14 C35 C36 C31 177.58(12) . . . . ?
C34 C35 C36 C31 -3.1(2) . . . . ?
C32 C31 C36 F15 -176.24(11) . . . . ?
B1 C31 C36 F15 4.19(18) . . . . ?
C32 C31 C36 C35 4.4(2) . . . . ?
B1 C31 C36 C35 -175.12(13) . . . . ?
C26 C25 B1 O1 2.26(18) . . . . ?
C30 C25 B1 O1 -170.96(11) . . . . ?
C26 C25 B1 C19 -118.96(14) . . . . ?
C30 C25 B1 C19 67.82(15) . . . . ?
C26 C25 B1 C31 113.49(14) . . . . ?
C30 C25 B1 C31 -59.73(15) . . . . ?
C24 C19 B1 O1 -117.34(15) . . . . ?
C20 C19 B1 O1 61.25(15) . . . . ?
C24 C19 B1 C25 6.81(19) . . . . ?
C20 C19 B1 C25 -174.60(12) . . . . ?
C24 C19 B1 C31 130.09(14) . . . . ?
C20 C19 B1 C31 -51.31(17) . . . . ?
C32 C31 B1 O1 -131.57(13) . . . . ?
C36 C31 B1 O1 47.93(15) . . . . ?
C32 C31 B1 C25 110.94(14) . . . . ?
C36 C31 B1 C25 -69.55(15) . . . . ?
C32 C31 B1 C19 -16.85(19) . . . . ?
C36 C31 B1 C19 162.66(12) . . . . ?
C2 C1 P1 O1 -41.89(13) . . . . ?
C6 C1 P1 O1 125.93(11) . . . . ?
C1 P1 O1 B1 -109.67(13) . . . . ?
C25 B1 O1 P1 -75.44(15) . . . . ?
C19 B1 O1 P1 50.59(16) . . . . ?
C31 B1 O1 P1 171.07(10) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.052


_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_ks1569_8MesStar
_database_code_depnum_ccdc_archive 'CCDC 2166348'
loop_
_audit_author_name
_audit_author_address
'Dr. Fabian Dankert'
;Leibniz Institute for Catalysis (LIKAT)
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-07
_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         'C21 H38 Cl2.136 Ga I0.864 P2'
_chemical_formula_sum            'C21 H38 Cl2.13 Ga I0.87 P2'
_chemical_formula_weight         607.63
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.9087(6)
_cell_length_b                   29.337(2)
_cell_length_c                   10.4157(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.781(6)
_cell_angle_gamma                90
_cell_volume                     2718.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13910
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      1.38
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    2.327
_exptl_absorpt_correction_T_max  0.7083
_exptl_absorpt_correction_T_min  0.3270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1229
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22538
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 262 frames, detector distance = 110 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.756
_reflns_d_resolution_low         9.805
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              38
_reflns_limit_k_min              -38
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                4045
_reflns_number_total             5049
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.110
_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)+(0.0600P)²+5.2746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1245
_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
 C16A-C17A
 2.4 with sigma of 0.01
 C17A-C18A
 2.4 with sigma of 0.01
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C15-C18 \\sim C15-C16A
 with sigma of 0.02
 C15-C17 \\sim C15-C18A
 with sigma of 0.02
 C17A-C15 \\sim C16A-C15 \\sim C18A-C15 \\sim C17-C15 \\sim C18-C15 \\sim
C16-C15
 with sigma of 0.01
 I1-Ga1 \\sim I2-Ga1
 with sigma of 0.01
 Ga1-Cl2 \\sim Ga1-Cl1 \\sim Ga1-Cl3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Cl3)
Uanis(C18) = Uanis(C18A)
Uanis(C17) = Uanis(C16A)
Uanis(C16) = Uanis(C17A)
Uanis(C17) = Uanis(C17A)
Uanis(Cl1) = Uanis(I3)
Uanis(Cl2) = Uanis(I2)
4. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(I1)=1-FVAR(2)
 Sof(Cl3)=FVAR(2)
 Sof(I2)=1-FVAR(3)
 Sof(Cl2)=FVAR(3)
 Sof(I3)=1-FVAR(4)
 Sof(Cl1)=FVAR(4)
5.a Me refined with riding coordinates:
 C18A(H18D,H18E,H18F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.38700(5) 0.32477(2) 0.20963(5) 0.03435(18) Uani 1 1 d D . . . .
Cl2 Cl 0.5265(9) 0.2949(3) 0.0595(8) 0.0450(8) Uani 0.850(2) 1 d D . P A 5
P1 P 0.57439(12) 0.36357(4) 0.33305(11) 0.0265(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2582(3) 0.26697(10) 0.2773(3) 0.0468(6) Uani 0.946(2) 1 d D . P A 7
P2 P 0.73290(13) 0.30976(4) 0.38953(13) 0.0338(3) Uani 1 1 d . . . . .
C1 C 0.5645(4) 0.39506(14) 0.4879(4) 0.0228(8) Uani 1 1 d . . . . .
C2 C 0.6688(4) 0.43137(14) 0.4960(4) 0.0230(8) Uani 1 1 d . . . . .
C7 C 0.7166(5) 0.46167(14) 0.3815(4) 0.0256(9) Uani 1 1 d . . . . .
C6 C 0.4943(4) 0.38079(14) 0.6000(4) 0.0252(9) Uani 1 1 d . . . . .
C3 C 0.7291(5) 0.44304(15) 0.6185(4) 0.0271(9) Uani 1 1 d . . . . .
H3 H 0.802579 0.465552 0.625268 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3492(5) 0.35151(15) 0.6016(4) 0.0307(10) Uani 1 1 d . . . . .
C4 C 0.6841(5) 0.42254(16) 0.7291(4) 0.0319(10) Uani 1 1 d . . . . .
C10 C 0.8493(5) 0.44178(16) 0.3122(4) 0.0333(10) Uani 1 1 d . . . . .
H10A H 0.931136 0.435985 0.373476 0.050 Uiso 1 1 calc R U . . .
H10B H 0.880837 0.463100 0.249019 0.050 Uiso 1 1 calc R U . . .
H10C H 0.819287 0.413780 0.270796 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5589(5) 0.39472(15) 0.7177(4) 0.0309(10) Uani 1 1 d . . . . .
H5 H 0.515887 0.384840 0.792421 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2344(5) 0.36728(16) 0.4950(5) 0.0332(10) Uani 1 1 d . . . . .
H12A H 0.195692 0.396681 0.516616 0.050 Uiso 1 1 calc R U . . .
H12B H 0.153358 0.345752 0.487130 0.050 Uiso 1 1 calc R U . . .
H12C H 0.282910 0.369212 0.414804 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7669(6) 0.50910(16) 0.4306(5) 0.0403(12) Uani 1 1 d . . . . .
H8A H 0.689935 0.522015 0.480832 0.060 Uiso 1 1 calc R U . . .
H8B H 0.783785 0.528603 0.358708 0.060 Uiso 1 1 calc R U . . .
H8C H 0.858159 0.506239 0.482826 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5826(5) 0.47073(16) 0.2877(4) 0.0348(10) Uani 1 1 d . . . . .
H9A H 0.555381 0.443070 0.243153 0.052 Uiso 1 1 calc R U . . .
H9B H 0.609377 0.493499 0.226651 0.052 Uiso 1 1 calc R U . . .
H9C H 0.499068 0.481310 0.334297 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6682(6) 0.25154(16) 0.3973(6) 0.0450(13) Uani 1 1 d . . . . .
H19A H 0.611856 0.244058 0.319216 0.067 Uiso 1 1 calc R U . . .
H19B H 0.605290 0.248116 0.468914 0.067 Uiso 1 1 calc R U . . .
H19C H 0.753074 0.231489 0.407813 0.067 Uiso 1 1 calc R U . . .
C21 C 0.8242(6) 0.32303(17) 0.5424(5) 0.0423(12) Uani 1 1 d . . . . .
H21A H 0.908446 0.303027 0.557853 0.063 Uiso 1 1 calc R U . . .
H21B H 0.754502 0.319117 0.608940 0.063 Uiso 1 1 calc R U . . .
H21C H 0.858570 0.354046 0.542052 0.063 Uiso 1 1 calc R U . . .
C13 C 0.3879(6) 0.30110(16) 0.5878(5) 0.0413(12) Uani 1 1 d . . . . .
H13A H 0.423984 0.295679 0.503786 0.062 Uiso 1 1 calc R U . . .
H13B H 0.299727 0.283026 0.599201 0.062 Uiso 1 1 calc R U . . .
H13C H 0.464398 0.292896 0.651751 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7640(5) 0.43118(17) 0.8600(4) 0.0423(12) Uani 1 1 d D . . . .
C14 C 0.2701(6) 0.35736(19) 0.7288(5) 0.0427(12) Uani 1 1 d . . . . .
H14A H 0.328976 0.343116 0.797216 0.064 Uiso 1 1 calc R U . . .
H14B H 0.172606 0.343369 0.721393 0.064 Uiso 1 1 calc R U . . .
H14C H 0.259256 0.389232 0.747051 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8748(6) 0.3099(2) 0.2735(6) 0.0516(14) Uani 1 1 d . . . . .
H20A H 0.923325 0.339096 0.273669 0.077 Uiso 1 1 calc R U . . .
H20B H 0.829405 0.303938 0.189713 0.077 Uiso 1 1 calc R U . . .
H20C H 0.947703 0.286666 0.294987 0.077 Uiso 1 1 calc R U . . .
C16 C 0.9037(10) 0.4597(4) 0.8528(8) 0.077(2) Uani 0.734(7) 1 d D . P B 1
H16A H 0.957082 0.459824 0.935103 0.116 Uiso 0.734(7) 1 calc R U P B 1
H16B H 0.876459 0.490304 0.829096 0.116 Uiso 0.734(7) 1 calc R U P B 1
H16C H 0.966770 0.447069 0.789579 0.116 Uiso 0.734(7) 1 calc R U P B 1
C18 C 0.8170(12) 0.3849(3) 0.9140(9) 0.079(3) Uani 0.734(7) 1 d D . P B 1
H18A H 0.887756 0.371698 0.858113 0.118 Uiso 0.734(7) 1 calc R U P B 1
H18B H 0.732205 0.364918 0.919697 0.118 Uiso 0.734(7) 1 calc R U P B 1
H18C H 0.864170 0.389098 0.998009 0.118 Uiso 0.734(7) 1 calc R U P B 1
C17 C 0.6549(9) 0.4499(4) 0.9520(7) 0.077(2) Uani 0.734(7) 1 d D . P B 1
H17A H 0.579973 0.427359 0.967842 0.116 Uiso 0.734(7) 1 calc R U P B 1
H17B H 0.607274 0.476633 0.915596 0.116 Uiso 0.734(7) 1 calc R U P B 1
H17C H 0.707636 0.457800 1.031513 0.116 Uiso 0.734(7) 1 calc R U P B 1
I1 I 0.21565(16) 0.38439(5) 0.10877(16) 0.0532(3) Uani 0.660(3) 1 d D . P A 4
Cl3 Cl 0.2363(15) 0.3761(5) 0.1165(14) 0.0532(3) Uani 0.340(3) 1 d D . P A 3
C18A C 0.724(2) 0.4019(10) 0.9719(19) 0.079(3) Uani 0.266(7) 1 d D . P B 2
H18D H 0.617741 0.403937 0.983372 0.118 Uiso 0.266(7) 1 calc R U P B 2
H18E H 0.750259 0.370800 0.955319 0.118 Uiso 0.266(7) 1 calc R U P B 2
H18F H 0.777779 0.412279 1.048396 0.118 Uiso 0.266(7) 1 calc R U P B 2
C16A C 0.745(3) 0.4811(4) 0.896(2) 0.077(2) Uani 0.266(7) 1 d D . P B 2
H16D H 0.770101 0.500039 0.825040 0.116 Uiso 0.266(7) 1 calc R U P B 2
H16E H 0.642164 0.486547 0.915977 0.116 Uiso 0.266(7) 1 calc R U P B 2
H16F H 0.809608 0.488181 0.969504 0.116 Uiso 0.266(7) 1 calc R U P B 2
C17A C 0.9322(11) 0.4260(8) 0.849(2) 0.077(2) Uani 0.266(7) 1 d D . P B 2
H17D H 0.963955 0.444140 0.778211 0.116 Uiso 0.266(7) 1 calc R U P B 2
H17E H 0.983275 0.436070 0.926879 0.116 Uiso 0.266(7) 1 calc R U P B 2
H17F H 0.955754 0.394591 0.833801 0.116 Uiso 0.266(7) 1 calc R U P B 2
I2 I 0.5515(15) 0.2942(6) 0.0368(12) 0.0450(8) Uani 0.150(2) 1 d D . P A 6
I3 I 0.249(2) 0.2546(5) 0.2914(19) 0.0468(6) Uani 0.054(2) 1 d . . P A 8


_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 Cl2 2.223(4) . ?
Ga1 P1 2.3509(12) . ?
Ga1 Cl1 2.184(3) . ?
Ga1 I1 2.5175(9) . ?
Ga1 Cl3 2.210(7) . ?
Ga1 I2 2.539(7) . ?
Ga1 I3 2.565(13) . ?
P1 P2 2.1798(16) . ?
P1 C1 1.865(4) . ?
P2 C19 1.806(5) . ?
P2 C21 1.795(5) . ?
P2 C20 1.790(5) . ?
C1 C2 1.414(6) . ?
C1 C6 1.414(6) . ?
C2 C7 1.563(6) . ?
C2 C3 1.403(6) . ?
C7 C10 1.530(6) . ?
C7 C8 1.541(6) . ?
C7 C9 1.529(6) . ?
C6 C11 1.553(6) . ?
C6 C5 1.390(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(6) . ?
C11 C12 1.544(6) . ?
C11 C13 1.527(7) . ?
C11 C14 1.540(6) . ?
C4 C5 1.382(6) . ?
C4 C15 1.528(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 H5 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.504(7) . ?
C15 C18 1.536(7) . ?
C15 C17 1.503(7) . ?
C15 C18A 1.505(8) . ?
C15 C16A 1.523(8) . ?
C15 C17A 1.516(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ga1 P1 99.7(2) . . ?
P1 Ga1 I1 106.97(6) . . ?
P1 Ga1 I2 98.0(4) . . ?
P1 Ga1 I3 123.1(4) . . ?
Cl1 Ga1 P1 124.73(10) . . ?
Cl3 Ga1 P1 108.1(4) . . ?
P2 P1 Ga1 103.32(6) . . ?
C1 P1 Ga1 130.59(13) . . ?
C1 P1 P2 100.52(13) . . ?
C19 P2 P1 119.54(17) . . ?
C21 P2 P1 110.00(17) . . ?
C21 P2 C19 107.3(3) . . ?
C20 P2 P1 106.6(2) . . ?
C20 P2 C19 105.6(3) . . ?
C20 P2 C21 107.1(3) . . ?
C2 C1 P1 111.5(3) . . ?
C2 C1 C6 119.3(4) . . ?
C6 C1 P1 127.5(3) . . ?
C1 C2 C7 125.9(4) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C7 116.7(4) . . ?
C10 C7 C2 112.8(4) . . ?
C10 C7 C8 106.4(4) . . ?
C8 C7 C2 110.2(3) . . ?
C9 C7 C2 110.7(3) . . ?
C9 C7 C10 111.2(3) . . ?
C9 C7 C8 105.1(4) . . ?
C1 C6 C11 125.0(4) . . ?
C5 C6 C1 117.4(4) . . ?
C5 C6 C11 117.5(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C12 C11 C6 110.4(3) . . ?
C13 C11 C6 110.1(4) . . ?
C13 C11 C12 111.5(4) . . ?
C13 C11 C14 107.7(4) . . ?
C14 C11 C6 111.3(4) . . ?
C14 C11 C12 105.7(4) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C15 122.1(4) . . ?
C5 C4 C15 120.9(4) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C5 H5 118.4 . . ?
C4 C5 C6 123.1(4) . . ?
C4 C5 H5 118.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C15 C18 107.6(5) . . ?
C16 C15 C4 113.5(4) . . ?
C16 C15 C18 105.6(7) . . ?
C17 C15 C4 110.0(4) . . ?
C17 C15 C16 113.0(6) . . ?
C17 C15 C18 106.7(7) . . ?
C18A C15 C4 118.6(11) . . ?
C18A C15 C16A 108.9(16) . . ?
C18A C15 C17A 106.0(8) . . ?
C16A C15 C4 109.0(9) . . ?
C17A C15 C4 109.5(9) . . ?
C17A C15 C16A 103.8(8) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 -149.1(2) . . . . ?
Ga1 P1 C1 C6 46.0(4) . . . . ?
P1 C1 C2 C7 34.8(5) . . . . ?
P1 C1 C2 C3 -148.9(3) . . . . ?
P1 C1 C6 C11 -33.8(6) . . . . ?
P1 C1 C6 C5 147.4(4) . . . . ?
P2 P1 C1 C2 93.0(3) . . . . ?
P2 P1 C1 C6 -71.9(4) . . . . ?
C1 C2 C7 C10 -88.3(5) . . . . ?
C1 C2 C7 C8 152.9(4) . . . . ?
C1 C2 C7 C9 37.1(5) . . . . ?
C1 C2 C3 C4 -4.0(6) . . . . ?
C1 C6 C11 C12 -41.0(6) . . . . ?
C1 C6 C11 C13 82.6(5) . . . . ?
C1 C6 C11 C14 -158.1(4) . . . . ?
C1 C6 C5 C4 1.9(7) . . . . ?
C2 C1 C6 C11 162.4(4) . . . . ?
C2 C1 C6 C5 -16.5(6) . . . . ?
C2 C3 C4 C5 -10.1(7) . . . . ?
C2 C3 C4 C15 172.2(4) . . . . ?
C7 C2 C3 C4 172.7(4) . . . . ?
C6 C1 C2 C7 -158.9(4) . . . . ?
C6 C1 C2 C3 17.4(6) . . . . ?
C3 C2 C7 C10 95.4(4) . . . . ?
C3 C2 C7 C8 -23.4(5) . . . . ?
C3 C2 C7 C9 -139.3(4) . . . . ?
C3 C4 C5 C6 11.2(7) . . . . ?
C3 C4 C15 C16 -6.2(8) . . . . ?
C3 C4 C15 C18 -122.7(6) . . . . ?
C3 C4 C15 C17 121.5(7) . . . . ?
C3 C4 C15 C18A -170.3(14) . . . . ?
C3 C4 C15 C16A 64.4(11) . . . . ?
C3 C4 C15 C17A -48.6(11) . . . . ?
C11 C6 C5 C4 -177.0(4) . . . . ?
C5 C6 C11 C12 137.9(4) . . . . ?
C5 C6 C11 C13 -98.5(5) . . . . ?
C5 C6 C11 C14 20.8(6) . . . . ?
C5 C4 C15 C16 176.1(7) . . . . ?
C5 C4 C15 C18 59.7(7) . . . . ?
C5 C4 C15 C17 -56.2(7) . . . . ?
C5 C4 C15 C18A 12.0(15) . . . . ?
C5 C4 C15 C16A -113.3(11) . . . . ?
C5 C4 C15 C17A 133.7(10) . . . . ?
C15 C4 C5 C6 -171.0(4) . . . . ?

