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

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

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2266419'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H43 Cl2 Ga N P Si'
_chemical_formula_sum            'C31 H43 Cl2 Ga N P Si'
_chemical_formula_weight         629.34

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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'

_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                   9.860(2)
_cell_length_b                   9.920(2)
_cell_length_c                   18.120(4)
_cell_angle_alpha                81.90(3)
_cell_angle_beta                 84.70(3)
_cell_angle_gamma                67.40(3)
_cell_volume                     1618.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            21256
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6369
_reflns_number_gt                5298
_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       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+0.1503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6369
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.47211(3) 0.64093(3) 0.31616(2) 0.02613(9) Uani 1 1 d . . . . .
Cl2 Cl 0.34498(6) 0.77598(7) 0.40167(4) 0.03619(15) Uani 1 1 d . . . . .
P1 P 0.73738(6) 0.53909(6) 0.32728(3) 0.02459(14) Uani 1 1 d . . . . .
Cl1 Cl 0.39528(7) 0.46016(7) 0.32212(4) 0.03944(16) Uani 1 1 d . . . . .
Si1 Si 0.63645(7) 0.64831(7) 0.16869(4) 0.02751(15) Uani 1 1 d . . . . .
N1 N 0.4807(2) 0.7424(2) 0.22076(11) 0.0263(4) Uani 1 1 d . . . . .
C1 C 0.3943(2) 0.8970(3) 0.20540(13) 0.0285(5) Uani 1 1 d . . . . .
C6 C 0.2668(2) 0.9409(3) 0.16375(13) 0.0327(5) Uani 1 1 d . . . . .
C2 C 0.4344(3) 1.0041(3) 0.23013(14) 0.0325(5) Uani 1 1 d . . . . .
C26 C 0.8244(2) 0.3411(2) 0.34607(13) 0.0274(5) Uani 1 1 d . . . . .
C19 C 0.7951(2) 0.5972(3) 0.23454(13) 0.0283(5) Uani 1 1 d . . . . .
H19A H 0.882336 0.516681 0.216379 0.034 Uiso 1 1 calc R U . . .
H19B H 0.822097 0.683161 0.235811 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7599(3) 0.2683(3) 0.40024(14) 0.0327(5) Uani 1 1 d . . . . .
H31 H 0.667083 0.320809 0.422948 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8086(2) 0.6123(2) 0.39412(13) 0.0267(5) Uani 1 1 d . . . . .
C13 C 0.6656(3) 0.7688(3) 0.08390(14) 0.0364(6) Uani 1 1 d . . . . .
H13 H 0.634068 0.869545 0.099453 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7259(3) 0.6634(3) 0.45738(15) 0.0367(6) Uani 1 1 d . . . . .
H25 H 0.629583 0.662854 0.465484 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2144(3) 0.8284(3) 0.14201(15) 0.0399(6) Uani 1 1 d . . . . .
H10 H 0.302941 0.736714 0.136327 0.048 Uiso 1 1 calc R U . . .
C28 C 1.0300(3) 0.1134(3) 0.33415(16) 0.0403(6) Uani 1 1 d . . . . .
H28 H 1.122613 0.060411 0.311431 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9508(3) 0.6104(3) 0.38331(15) 0.0337(5) Uani 1 1 d . . . . .
H21 H 1.008286 0.574421 0.340105 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5642(3) 0.9669(3) 0.27943(16) 0.0386(6) Uani 1 1 d . . . . .
H7 H 0.605772 0.857884 0.292682 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8305(3) 0.1193(3) 0.42114(15) 0.0365(6) Uani 1 1 d . . . . .
H30 H 0.786466 0.069648 0.458323 0.044 Uiso 1 1 calc R U . . .
C29 C 0.9659(3) 0.0423(3) 0.38781(15) 0.0384(6) Uani 1 1 d . . . . .
H29 H 1.014257 -0.059997 0.402233 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1880(3) 1.0915(3) 0.14546(14) 0.0390(6) Uani 1 1 d . . . . .
H5 H 0.102869 1.122232 0.116964 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2301(3) 1.1963(3) 0.16752(15) 0.0420(7) Uani 1 1 d . . . . .
H4 H 0.175852 1.297744 0.153550 0.050 Uiso 1 1 calc R U . . .
C27 C 0.9596(3) 0.2630(3) 0.31303(15) 0.0365(6) Uani 1 1 d . . . . .
H27 H 1.004129 0.312069 0.275781 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6418(3) 0.4623(3) 0.15164(15) 0.0370(6) Uani 1 1 d . . . . .
H16 H 0.651490 0.403559 0.201827 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3517(3) 1.1528(3) 0.21003(16) 0.0398(6) Uani 1 1 d . . . . .
H3 H 0.379860 1.225146 0.225978 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7831(3) 0.7156(3) 0.50903(16) 0.0432(7) Uani 1 1 d . . . . .
H24 H 0.725641 0.752214 0.552097 0.052 Uiso 1 1 calc R U . . .
C22 C 1.0088(3) 0.6606(3) 0.43532(16) 0.0392(6) Uani 1 1 d . . . . .
H22 H 1.106234 0.658471 0.428231 0.047 Uiso 1 1 calc R U . . .
C23 C 0.9239(3) 0.7140(3) 0.49761(16) 0.0414(6) Uani 1 1 d . . . . .
H23 H 0.963027 0.749946 0.532978 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8270(3) 0.7256(4) 0.05722(17) 0.0550(8) Uani 1 1 d . . . . .
H14A H 0.861781 0.629700 0.038259 0.082 Uiso 1 1 calc R U . . .
H14B H 0.886216 0.719876 0.098985 0.082 Uiso 1 1 calc R U . . .
H14C H 0.836461 0.799614 0.017340 0.082 Uiso 1 1 calc R U . . .
C11 C 0.1148(3) 0.7911(4) 0.20427(17) 0.0507(7) Uani 1 1 d . . . . .
H11A H 0.165144 0.763372 0.251466 0.076 Uiso 1 1 calc R U . . .
H11B H 0.091914 0.708982 0.192441 0.076 Uiso 1 1 calc R U . . .
H11C H 0.023509 0.877031 0.208865 0.076 Uiso 1 1 calc R U . . .
C17 C 0.5041(3) 0.4595(3) 0.11941(17) 0.0465(7) Uani 1 1 d . . . . .
H17A H 0.488540 0.516168 0.069940 0.070 Uiso 1 1 calc R U . . .
H17B H 0.418378 0.502789 0.152568 0.070 Uiso 1 1 calc R U . . .
H17C H 0.517773 0.357606 0.115182 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5189(3) 1.0376(3) 0.35254(17) 0.0476(7) Uani 1 1 d . . . . .
H9A H 0.489657 1.144330 0.341665 0.071 Uiso 1 1 calc R U . . .
H9B H 0.602048 0.998345 0.385495 0.071 Uiso 1 1 calc R U . . .
H9C H 0.435974 1.015167 0.377115 0.071 Uiso 1 1 calc R U . . .
C15 C 0.5696(3) 0.7830(4) 0.01921(15) 0.0481(7) Uani 1 1 d . . . . .
H15A H 0.584305 0.853066 -0.021474 0.072 Uiso 1 1 calc R U . . .
H15B H 0.466005 0.818258 0.036400 0.072 Uiso 1 1 calc R U . . .
H15C H 0.597145 0.686898 0.001301 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6865(3) 1.0111(4) 0.23820(19) 0.0548(8) Uani 1 1 d . . . . .
H8A H 0.718655 0.962218 0.192737 0.082 Uiso 1 1 calc R U . . .
H8B H 0.769785 0.981425 0.270583 0.082 Uiso 1 1 calc R U . . .
H8C H 0.649110 1.117888 0.224923 0.082 Uiso 1 1 calc R U . . .
C18 C 0.7799(3) 0.3785(4) 0.1053(2) 0.0599(9) Uani 1 1 d . . . . .
H18A H 0.784856 0.278471 0.103210 0.090 Uiso 1 1 calc R U . . .
H18B H 0.867620 0.374018 0.128532 0.090 Uiso 1 1 calc R U . . .
H18C H 0.775145 0.429426 0.054601 0.090 Uiso 1 1 calc R U . . .
C12 C 0.1364(3) 0.8737(4) 0.06802(18) 0.0577(8) Uani 1 1 d . . . . .
H12A H 0.043033 0.956899 0.073485 0.087 Uiso 1 1 calc R U . . .
H12B H 0.117323 0.790753 0.054262 0.087 Uiso 1 1 calc R U . . .
H12C H 0.198931 0.902512 0.028957 0.087 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
Ga1 N1 1.886(2) . ?
Ga1 Cl2 2.1684(11) . ?
Ga1 Cl1 2.1853(8) . ?
Ga1 P1 2.4313(9) . ?
P1 C26 1.811(2) . ?
P1 C20 1.812(2) . ?
P1 C19 1.812(2) . ?
Si1 N1 1.732(2) . ?
Si1 C13 1.880(3) . ?
Si1 C16 1.893(3) . ?
Si1 C19 1.922(2) . ?
N1 C1 1.440(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.415(3) . ?
C6 C5 1.401(4) . ?
C6 C10 1.507(4) . ?
C2 C3 1.397(3) . ?
C2 C7 1.525(3) . ?
C26 C27 1.387(3) . ?
C26 C31 1.389(3) . ?
C31 C30 1.383(3) . ?
C20 C25 1.381(3) . ?
C20 C21 1.391(3) . ?
C13 C15 1.531(4) . ?
C13 C14 1.531(4) . ?
C25 C24 1.385(4) . ?
C10 C11 1.527(4) . ?
C10 C12 1.532(4) . ?
C28 C29 1.370(4) . ?
C28 C27 1.388(4) . ?
C21 C22 1.384(4) . ?
C7 C8 1.533(4) . ?
C7 C9 1.535(4) . ?
C30 C29 1.388(4) . ?
C5 C4 1.376(4) . ?
C4 C3 1.377(4) . ?
C16 C17 1.538(4) . ?
C16 C18 1.538(4) . ?
C24 C23 1.379(4) . ?
C22 C23 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 Cl2 115.66(6) . . ?
N1 Ga1 Cl1 116.42(6) . . ?
Cl2 Ga1 Cl1 105.97(3) . . ?
N1 Ga1 P1 93.84(7) . . ?
Cl2 Ga1 P1 116.08(4) . . ?
Cl1 Ga1 P1 108.78(4) . . ?
C26 P1 C20 105.64(11) . . ?
C26 P1 C19 109.18(11) . . ?
C20 P1 C19 108.13(11) . . ?
C26 P1 Ga1 116.77(8) . . ?
C20 P1 Ga1 116.38(8) . . ?
C19 P1 Ga1 100.28(8) . . ?
N1 Si1 C13 111.20(11) . . ?
N1 Si1 C16 111.94(11) . . ?
C13 Si1 C16 116.03(12) . . ?
N1 Si1 C19 104.49(10) . . ?
C13 Si1 C19 109.53(11) . . ?
C16 Si1 C19 102.64(12) . . ?
C1 N1 Si1 124.12(16) . . ?
C1 N1 Ga1 120.89(15) . . ?
Si1 N1 Ga1 112.04(10) . . ?
C2 C1 C6 119.7(2) . . ?
C2 C1 N1 121.7(2) . . ?
C6 C1 N1 118.6(2) . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C10 120.9(2) . . ?
C1 C6 C10 120.8(2) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 117.3(2) . . ?
C1 C2 C7 123.3(2) . . ?
C27 C26 C31 119.4(2) . . ?
C27 C26 P1 121.76(19) . . ?
C31 C26 P1 118.51(18) . . ?
P1 C19 Si1 109.03(12) . . ?
C30 C31 C26 120.1(2) . . ?
C25 C20 C21 119.7(2) . . ?
C25 C20 P1 120.77(18) . . ?
C21 C20 P1 119.46(19) . . ?
C15 C13 C14 110.7(2) . . ?
C15 C13 Si1 113.65(19) . . ?
C14 C13 Si1 113.43(19) . . ?
C20 C25 C24 120.2(2) . . ?
C6 C10 C11 110.2(2) . . ?
C6 C10 C12 114.1(3) . . ?
C11 C10 C12 110.0(2) . . ?
C29 C28 C27 120.0(2) . . ?
C22 C21 C20 120.2(2) . . ?
C2 C7 C8 111.7(2) . . ?
C2 C7 C9 112.6(2) . . ?
C8 C7 C9 109.5(2) . . ?
C31 C30 C29 120.0(2) . . ?
C28 C29 C30 120.2(2) . . ?
C4 C5 C6 122.0(2) . . ?
C5 C4 C3 119.4(2) . . ?
C28 C27 C26 120.3(2) . . ?
C17 C16 C18 110.0(2) . . ?
C17 C16 Si1 116.77(19) . . ?
C18 C16 Si1 112.1(2) . . ?
C4 C3 C2 121.2(3) . . ?
C23 C24 C25 119.7(3) . . ?
C23 C22 C21 119.5(2) . . ?
C24 C23 C22 120.7(3) . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.061


####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 2266423'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H49 Ga N P Si'
_chemical_formula_sum            'C33 H49 Ga N P Si'
_chemical_formula_weight         588.51

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.009(2)
_cell_length_b                   10.011(2)
_cell_length_c                   18.111(4)
_cell_angle_alpha                85.20(3)
_cell_angle_beta                 82.22(3)
_cell_angle_gamma                67.29(3)
_cell_volume                     1657.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            22347
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6520
_reflns_number_gt                5465
_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       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+0.5807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6520
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.64911(2) 0.45753(2) 0.31697(2) 0.02209(7) Uani 1 1 d . . . . .
P1 P 0.55127(5) 0.72868(5) 0.32655(3) 0.01935(11) Uani 1 1 d . . . . .
Si1 Si 0.65732(6) 0.63027(5) 0.16838(3) 0.02096(12) Uani 1 1 d . . . . .
N1 N 0.74841(16) 0.47716(16) 0.21986(8) 0.0204(3) Uani 1 1 d . . . . .
C33 C 0.47295(19) 0.4053(2) 0.31962(11) 0.0212(4) Uani 1 1 d . . . . .
H33A H 0.397765 0.482257 0.294118 0.032 Uiso 1 1 calc R U . . .
H33B H 0.434762 0.394363 0.371558 0.032 Uiso 1 1 calc R U . . .
H33C H 0.500754 0.313936 0.294465 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7780(2) 0.3518(2) 0.39504(11) 0.0237(4) Uani 1 1 d . . . . .
H32A H 0.859809 0.268771 0.373142 0.036 Uiso 1 1 calc R U . . .
H32B H 0.722279 0.317634 0.435514 0.036 Uiso 1 1 calc R U . . .
H32C H 0.815415 0.417143 0.414850 0.036 Uiso 1 1 calc R U . . .
C1 C 0.9008(2) 0.39141(19) 0.20410(10) 0.0221(4) Uani 1 1 d . . . . .
C31 C 0.2811(2) 0.7564(2) 0.39917(12) 0.0289(4) Uani 1 1 d . . . . .
H31 H 0.334243 0.666826 0.423023 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3533(2) 0.8185(2) 0.34459(10) 0.0214(4) Uani 1 1 d . . . . .
C19 C 0.6083(2) 0.7876(2) 0.23374(10) 0.0223(4) Uani 1 1 d . . . . .
H19A H 0.693890 0.813515 0.235142 0.027 Uiso 1 1 calc R U . . .
H19B H 0.528353 0.873789 0.215895 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6182(2) 0.8077(2) 0.39341(10) 0.0225(4) Uani 1 1 d . . . . .
C6 C 1.0100(2) 0.4293(2) 0.22850(12) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.9447(2) 0.2630(2) 0.16333(10) 0.0258(4) Uani 1 1 d . . . . .
C25 C 0.6674(2) 0.7297(2) 0.45799(12) 0.0353(5) Uani 1 1 d . . . . .
H25 H 0.668277 0.634456 0.466689 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4710(2) 0.6404(2) 0.14987(12) 0.0307(5) Uani 1 1 d . . . . .
H16 H 0.411400 0.653148 0.199681 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6168(2) 0.9474(2) 0.38193(12) 0.0313(5) Uani 1 1 d . . . . .
H21 H 0.583447 1.001899 0.337949 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8310(2) 0.2118(2) 0.14219(12) 0.0322(5) Uani 1 1 d . . . . .
H7 H 0.739353 0.299090 0.137901 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7769(2) 0.6576(2) 0.08321(11) 0.0290(4) Uani 1 1 d . . . . .
H13 H 0.877639 0.622640 0.098213 0.035 Uiso 1 1 calc R U . . .
C27 C 0.2739(2) 0.9483(2) 0.30969(12) 0.0312(5) Uani 1 1 d . . . . .
H27 H 0.321954 0.991794 0.272300 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9741(2) 0.5587(2) 0.27680(13) 0.0332(5) Uani 1 1 d . . . . .
H10 H 0.866294 0.599082 0.291177 0.040 Uiso 1 1 calc R U . . .
C4 C 1.1985(2) 0.2245(2) 0.16659(13) 0.0372(5) Uani 1 1 d . . . . .
H4 H 1.298827 0.170148 0.152353 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1315(2) 0.8242(2) 0.41919(12) 0.0324(5) Uani 1 1 d . . . . .
H30 H 0.083136 0.781918 0.457015 0.039 Uiso 1 1 calc R U . . .
C29 C 0.0543(2) 0.9529(2) 0.38380(12) 0.0334(5) Uani 1 1 d . . . . .
H29 H -0.047781 0.999212 0.397016 0.040 Uiso 1 1 calc R U . . .
C3 C 1.0933(2) 0.1828(2) 0.14524(12) 0.0336(5) Uani 1 1 d . . . . .
H3 H 1.122638 0.097605 0.117588 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6639(2) 1.0073(3) 0.43459(14) 0.0402(6) Uani 1 1 d . . . . .
H22 H 0.661588 1.103212 0.426860 0.048 Uiso 1 1 calc R U . . .
C5 C 1.1571(2) 0.3449(2) 0.20851(13) 0.0341(5) Uani 1 1 d . . . . .
H5 H 1.229876 0.371594 0.224284 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7391(3) 0.8162(3) 0.05743(13) 0.0454(6) Uani 1 1 d . . . . .
H15A H 0.812104 0.822764 0.016899 0.068 Uiso 1 1 calc R U . . .
H15B H 0.738306 0.872707 0.099260 0.068 Uiso 1 1 calc R U . . .
H15C H 0.642696 0.854746 0.039613 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4650(3) 0.5052(3) 0.11845(13) 0.0408(6) Uani 1 1 d . . . . .
H18A H 0.363880 0.522122 0.112360 0.061 Uiso 1 1 calc R U . . .
H18B H 0.502988 0.422105 0.152974 0.061 Uiso 1 1 calc R U . . .
H18C H 0.524376 0.485031 0.069958 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7140(2) 0.9281(3) 0.49795(14) 0.0419(6) Uani 1 1 d . . . . .
H23 H 0.747668 0.968963 0.533419 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1248(2) 1.0152(3) 0.32902(13) 0.0380(5) Uani 1 1 d . . . . .
H28 H 0.071021 1.103872 0.304636 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7156(3) 0.7907(3) 0.51011(14) 0.0469(6) Uani 1 1 d . . . . .
H24 H 0.749567 0.736820 0.554146 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7862(3) 0.5655(3) 0.01732(12) 0.0399(6) Uani 1 1 d . . . . .
H14A H 0.690103 0.596815 -0.000389 0.060 Uiso 1 1 calc R U . . .
H14B H 0.817981 0.463228 0.033621 0.060 Uiso 1 1 calc R U . . .
H14C H 0.856403 0.577923 -0.023214 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7975(3) 0.1115(3) 0.20427(14) 0.0450(6) Uani 1 1 d . . . . .
H9A H 0.884481 0.022945 0.208516 0.068 Uiso 1 1 calc R U . . .
H9B H 0.717685 0.086288 0.192284 0.068 Uiso 1 1 calc R U . . .
H9C H 0.768940 0.161037 0.251683 0.068 Uiso 1 1 calc R U . . .
C12 C 1.0474(3) 0.5172(3) 0.34871(14) 0.0430(6) Uani 1 1 d . . . . .
H12A H 1.029357 0.434023 0.373605 0.065 Uiso 1 1 calc R U . . .
H12B H 1.007317 0.599373 0.381847 0.065 Uiso 1 1 calc R U . . .
H12C H 1.152625 0.491581 0.336733 0.065 Uiso 1 1 calc R U . . .
C11 C 1.0150(3) 0.6797(3) 0.23414(16) 0.0477(6) Uani 1 1 d . . . . .
H11A H 1.120428 0.643149 0.219301 0.072 Uiso 1 1 calc R U . . .
H11B H 0.987206 0.762240 0.266385 0.072 Uiso 1 1 calc R U . . .
H11C H 0.963580 0.710657 0.189579 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8730(3) 0.1360(3) 0.06745(14) 0.0508(7) Uani 1 1 d . . . . .
H8A H 0.899834 0.198198 0.028553 0.076 Uiso 1 1 calc R U . . .
H8B H 0.789987 0.117553 0.054300 0.076 Uiso 1 1 calc R U . . .
H8C H 0.955920 0.043901 0.071774 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3909(3) 0.7754(3) 0.10227(15) 0.0497(6) Uani 1 1 d . . . . .
H17A H 0.439628 0.765395 0.051152 0.075 Uiso 1 1 calc R U . . .
H17B H 0.392244 0.861717 0.123500 0.075 Uiso 1 1 calc R U . . .
H17C H 0.289730 0.785133 0.101850 0.075 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
Ga1 N1 1.9334(16) . ?
Ga1 C32 1.994(2) . ?
Ga1 C33 2.0172(17) . ?
Ga1 P1 2.5173(9) . ?
P1 C20 1.8251(19) . ?
P1 C19 1.8254(19) . ?
P1 C26 1.828(2) . ?
Si1 N1 1.7212(18) . ?
Si1 C13 1.889(2) . ?
Si1 C16 1.903(2) . ?
Si1 C19 1.9183(19) . ?
N1 C1 1.435(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1 C6 1.419(3) . ?
C1 C2 1.423(3) . ?
C31 C26 1.392(3) . ?
C31 C30 1.394(3) . ?
C31 H31 0.9500 . ?
C26 C27 1.386(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.388(3) . ?
C20 C21 1.391(3) . ?
C6 C5 1.400(3) . ?
C6 C10 1.522(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.519(3) . ?
C25 C24 1.394(3) . ?
C25 H25 0.9500 . ?
C16 C18 1.536(3) . ?
C16 C17 1.539(3) . ?
C16 H16 1.0000 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C7 C9 1.534(3) . ?
C7 C8 1.535(3) . ?
C7 H7 1.0000 . ?
C13 C15 1.531(3) . ?
C13 C14 1.539(3) . ?
C13 H13 1.0000 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C10 C12 1.530(3) . ?
C10 C11 1.540(3) . ?
C10 H10 1.0000 . ?
C4 C5 1.372(3) . ?
C4 C3 1.382(3) . ?
C4 H4 0.9500 . ?
C30 C29 1.377(3) . ?
C30 H30 0.9500 . ?
C29 C28 1.385(3) . ?
C29 H29 0.9500 . ?
C3 H3 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C23 C24 1.369(4) . ?
C23 H23 0.9500 . ?
C28 H28 0.9500 . ?
C24 H24 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 C32 115.47(8) . . ?
N1 Ga1 C33 116.97(7) . . ?
C32 Ga1 C33 113.31(8) . . ?
N1 Ga1 P1 89.03(6) . . ?
C32 Ga1 P1 113.37(6) . . ?
C33 Ga1 P1 105.74(6) . . ?
C20 P1 C19 106.92(9) . . ?
C20 P1 C26 103.46(9) . . ?
C19 P1 C26 108.10(9) . . ?
C20 P1 Ga1 119.26(7) . . ?
C19 P1 Ga1 102.43(7) . . ?
C26 P1 Ga1 116.04(7) . . ?
N1 Si1 C13 111.62(9) . . ?
N1 Si1 C16 112.55(9) . . ?
C13 Si1 C16 115.06(10) . . ?
N1 Si1 C19 105.06(8) . . ?
C13 Si1 C19 109.14(9) . . ?
C16 Si1 C19 102.45(9) . . ?
C1 N1 Si1 123.52(13) . . ?
C1 N1 Ga1 119.25(13) . . ?
Si1 N1 Ga1 114.96(8) . . ?
Ga1 C33 H33A 109.5 . . ?
Ga1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Ga1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Ga1 C32 H32A 109.5 . . ?
Ga1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Ga1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C1 C2 118.57(18) . . ?
C6 C1 N1 122.24(16) . . ?
C2 C1 N1 119.19(17) . . ?
C26 C31 C30 120.65(19) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C27 C26 C31 118.98(18) . . ?
C27 C26 P1 123.26(15) . . ?
C31 C26 P1 117.66(15) . . ?
P1 C19 Si1 107.70(10) . . ?
P1 C19 H19A 110.2 . . ?
Si1 C19 H19A 110.2 . . ?
P1 C19 H19B 110.2 . . ?
Si1 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C25 C20 C21 119.06(19) . . ?
C25 C20 P1 119.88(15) . . ?
C21 C20 P1 121.03(16) . . ?
C5 C6 C1 119.58(19) . . ?
C5 C6 C10 117.87(19) . . ?
C1 C6 C10 122.55(17) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 C7 120.74(18) . . ?
C1 C2 C7 120.07(17) . . ?
C20 C25 C24 120.2(2) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C18 C16 C17 109.81(19) . . ?
C18 C16 Si1 116.78(15) . . ?
C17 C16 Si1 112.62(16) . . ?
C18 C16 H16 105.6 . . ?
C17 C16 H16 105.6 . . ?
Si1 C16 H16 105.6 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C2 C7 C9 110.09(18) . . ?
C2 C7 C8 113.99(19) . . ?
C9 C7 C8 109.81(18) . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C15 C13 C14 110.29(18) . . ?
C15 C13 Si1 114.16(15) . . ?
C14 C13 Si1 113.58(15) . . ?
C15 C13 H13 106.0 . . ?
C14 C13 H13 106.0 . . ?
Si1 C13 H13 106.0 . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C6 C10 C12 112.61(19) . . ?
C6 C10 C11 111.87(19) . . ?
C12 C10 C11 109.24(19) . . ?
C6 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C5 C4 C3 119.57(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C29 C30 C31 119.6(2) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C29 C28 120.26(19) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C4 C3 C2 121.59(19) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
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 . . ?
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 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
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 . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
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 . . ?

_refine_diff_density_max         0.417
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.049


####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2266420'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C62 H86 Cl2 Ga2 N2 P2 Si2), 0.5(C4 H10 O)'
_chemical_formula_sum            'C128 H182 Cl4 Ga4 N4 O P4 Si4'
_chemical_formula_weight         2449.69

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.090(5)
_cell_length_b                   27.340(6)
_cell_length_c                   22.520(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.90(3)
_cell_angle_gamma                90
_cell_volume                     13191(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             5176
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            85103
_diffrn_reflns_av_unetI/netI     0.1513
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             25618
_reflns_number_gt                12331
_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       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25618
_refine_ls_number_parameters     1351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_restrained_S_all      0.877
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.14073(2) 0.76779(2) 0.36633(2) 0.02254(13) Uani 1 1 d . . . . .
Ga2 Ga 0.14010(2) 0.85840(2) 0.38853(2) 0.02318(13) Uani 1 1 d . . . . .
Ga3 Ga 0.61477(2) 0.63026(2) 0.36383(2) 0.02507(14) Uani 1 1 d . . . . .
Ga4 Ga 0.61540(2) 0.72087(2) 0.39020(2) 0.02770(15) Uani 1 1 d . . . . .
Cl1 Cl 0.19085(5) 0.77171(5) 0.29650(5) 0.0280(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22984(5) 0.86263(5) 0.47661(5) 0.0309(3) Uani 1 1 d . . . . .
Cl3 Cl 0.52360(5) 0.62955(5) 0.27808(5) 0.0329(3) Uani 1 1 d . . . . .
Cl4 Cl 0.56710(5) 0.71383(5) 0.46136(5) 0.0337(3) Uani 1 1 d . . . . .
P1 P 0.22271(5) 0.72576(5) 0.45381(5) 0.0226(3) Uani 1 1 d . . . . .
P2 P 0.18746(5) 0.90423(5) 0.32451(6) 0.0245(3) Uani 1 1 d . . . . .
P4 P 0.53123(5) 0.76252(5) 0.30497(5) 0.0245(3) Uani 1 1 d . . . . .
P3 P 0.57510(6) 0.58244(5) 0.43305(6) 0.0291(3) Uani 1 1 d . . . . .
Si2 Si 0.11619(6) 0.97225(5) 0.38187(6) 0.0268(3) Uani 1 1 d . . . . .
Si1 Si 0.13104(6) 0.65154(5) 0.36175(6) 0.0265(3) Uani 1 1 d . . . . .
Si3 Si 0.63354(6) 0.51634(5) 0.35885(6) 0.0271(3) Uani 1 1 d . . . . .
Si4 Si 0.62321(6) 0.83689(6) 0.39535(6) 0.0349(4) Uani 1 1 d . . . . .
N4 N 0.66149(15) 0.78046(14) 0.41093(15) 0.0256(10) Uani 1 1 d . . . . .
N2 N 0.09026(16) 0.91367(14) 0.39072(16) 0.0252(9) Uani 1 1 d . . . . .
N1 N 0.09388(15) 0.70802(14) 0.34621(15) 0.0221(9) Uani 1 1 d . . . . .
N3 N 0.66102(15) 0.57500(14) 0.35395(16) 0.0253(9) Uani 1 1 d . . . . .
C1 C 0.02635(19) 0.71045(16) 0.3197(2) 0.0209(10) Uani 1 1 d . . . . .
C10 C 0.0234(2) 0.72074(17) 0.43330(19) 0.0260(11) Uani 1 1 d . . . . .
H10 H 0.068887 0.713479 0.445913 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0324(2) 0.90671(17) 0.4018(2) 0.0275(12) Uani 1 1 d . . . . .
C103 C 0.7310(2) 0.76904(18) 0.32319(19) 0.0271(12) Uani 1 1 d . . . . .
H103 H 0.685478 0.776010 0.311077 0.033 Uiso 1 1 calc R U . . .
C57 C 0.1394(2) 0.91445(17) 0.2413(2) 0.0256(11) Uani 1 1 d . . . . .
C94 C 0.72945(19) 0.77917(17) 0.4367(2) 0.0262(12) Uani 1 1 d . . . . .
C2 C -0.00668(19) 0.70750(16) 0.2532(2) 0.0211(10) Uani 1 1 d . . . . .
C25 C 0.3471(2) 0.71954(19) 0.5370(2) 0.0333(13) Uani 1 1 d . . . . .
H25 H 0.332579 0.699149 0.562708 0.040 Uiso 1 1 calc R U . . .
C119 C 0.54939(18) 0.77485(19) 0.23439(19) 0.0247(11) Uani 1 1 d . . . . .
C63 C 0.7190(2) 0.58215(17) 0.3437(2) 0.0272(12) Uani 1 1 d . . . . .
C6 C -0.00809(19) 0.71391(17) 0.36035(19) 0.0233(11) Uani 1 1 d . . . . .
C99 C 0.76233(19) 0.77575(17) 0.3949(2) 0.0255(11) Uani 1 1 d . . . . .
C7 C 0.0259(2) 0.70533(17) 0.2051(2) 0.0243(11) Uani 1 1 d . . . . .
H7 H 0.071294 0.699162 0.229677 0.029 Uiso 1 1 calc R U . . .
C37 C 0.0327(2) 0.90937(17) 0.4644(2) 0.0293(12) Uani 1 1 d . . . . .
C33 C -0.0241(2) 0.89699(18) 0.3509(2) 0.0307(12) Uani 1 1 d . . . . .
C20 C 0.30515(18) 0.74090(18) 0.48207(19) 0.0234(11) Uani 1 1 d . . . . .
C113 C 0.44923(19) 0.74602(18) 0.2777(2) 0.0256(11) Uani 1 1 d . . . . .
C96 C 0.8275(2) 0.78400(19) 0.5260(2) 0.0349(13) Uani 1 1 d . . . . .
H96 H 0.850095 0.786550 0.570751 0.042 Uiso 1 1 calc R U . . .
C64 C 0.7750(2) 0.59265(17) 0.3955(2) 0.0297(12) Uani 1 1 d . . . . .
C26 C 0.20304(18) 0.71702(18) 0.52459(19) 0.0220(11) Uani 1 1 d . . . . .
C3 C -0.0714(2) 0.70734(18) 0.2291(2) 0.0321(13) Uani 1 1 d . . . . .
H3 H -0.093485 0.705667 0.184125 0.038 Uiso 1 1 calc R U . . .
C75 C 0.7008(2) 0.47924(18) 0.4147(2) 0.0307(12) Uani 1 1 d . . . . .
H75 H 0.727645 0.503225 0.446743 0.037 Uiso 1 1 calc R U . . .
C68 C 0.7200(2) 0.57933(17) 0.2810(2) 0.0301(12) Uani 1 1 d . . . . .
C28 C 0.1759(2) 0.75218(19) 0.6082(2) 0.0305(12) Uani 1 1 d . . . . .
H28 H 0.169201 0.780395 0.629402 0.037 Uiso 1 1 calc R U . . .
C95 C 0.7628(2) 0.78261(18) 0.5035(2) 0.0279(12) Uani 1 1 d . . . . .
C82 C 0.4996(2) 0.59421(19) 0.4382(3) 0.0372(13) Uani 1 1 d . . . . .
C19 C 0.21514(18) 0.66714(17) 0.41450(19) 0.0255(11) Uani 1 1 d . . . . .
H19A H 0.231638 0.641360 0.447401 0.031 Uiso 1 1 calc R U . . .
H19B H 0.240894 0.667223 0.387848 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1941(2) 0.75759(19) 0.5565(2) 0.0291(12) Uani 1 1 d . . . . .
H27 H 0.200440 0.789375 0.543023 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1376(2) 0.61732(18) 0.2906(2) 0.0334(13) Uani 1 1 d . . . . .
H16 H 0.094164 0.613919 0.258233 0.040 Uiso 1 1 calc R U . . .
C104 C 0.7373(2) 0.71625(18) 0.3047(2) 0.0336(13) Uani 1 1 d . . . . .
H10A H 0.781542 0.707409 0.319605 0.050 Uiso 1 1 calc R U . . .
H10B H 0.718443 0.712861 0.258020 0.050 Uiso 1 1 calc R U . . .
H10C H 0.715845 0.694530 0.324469 0.050 Uiso 1 1 calc R U . . .
C100 C 0.7313(2) 0.78444(18) 0.5515(2) 0.0290(12) Uani 1 1 d . . . . .
H100 H 0.685595 0.789329 0.527322 0.035 Uiso 1 1 calc R U . . .
C69 C 0.7789(2) 0.59798(19) 0.4641(2) 0.0337(13) Uani 1 1 d . . . . .
H69 H 0.737496 0.588446 0.465260 0.040 Uiso 1 1 calc R U . . .
C67 C 0.7762(2) 0.58646(18) 0.2722(3) 0.0389(14) Uani 1 1 d . . . . .
H67 H 0.777103 0.584003 0.230502 0.047 Uiso 1 1 calc R U . . .
C58 C 0.0903(2) 0.88260(18) 0.2112(2) 0.0311(12) Uani 1 1 d . . . . .
H58 H 0.083910 0.855156 0.233863 0.037 Uiso 1 1 calc R U . . .
C5 C -0.0728(2) 0.71274(18) 0.3336(2) 0.0319(12) Uani 1 1 d . . . . .
H5 H -0.095699 0.714182 0.360981 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3268(2) 0.77140(19) 0.4459(2) 0.0373(13) Uani 1 1 d . . . . .
H21 H 0.298076 0.786653 0.408622 0.045 Uiso 1 1 calc R U . . .
C41 C 0.0920(2) 0.91678(18) 0.5218(2) 0.0352(13) Uani 1 1 d . . . . .
H41 H 0.124307 0.929325 0.505873 0.042 Uiso 1 1 calc R U . . .
C112 C 0.53895(19) 0.81998(18) 0.3466(2) 0.0298(12) Uani 1 1 d . . . . .
H11A H 0.515547 0.818141 0.375455 0.036 Uiso 1 1 calc R U . . .
H11B H 0.519899 0.846164 0.314917 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0931(2) 0.61031(18) 0.4041(2) 0.0341(13) Uani 1 1 d . . . . .
H13 H 0.083910 0.631692 0.435590 0.041 Uiso 1 1 calc R U . . .
C36 C -0.0231(3) 0.90366(19) 0.4741(3) 0.0438(15) Uani 1 1 d . . . . .
H36 H -0.022830 0.906261 0.516259 0.053 Uiso 1 1 calc R U . . .
C11 C -0.0029(2) 0.6857(2) 0.4705(2) 0.0394(14) Uani 1 1 d . . . . .
H11C H -0.045218 0.695898 0.465055 0.059 Uiso 1 1 calc R U . . .
H11D H 0.023862 0.686504 0.515988 0.059 Uiso 1 1 calc R U . . .
H11E H -0.003955 0.652388 0.454026 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1676(2) 0.70664(19) 0.6292(2) 0.0296(12) Uani 1 1 d . . . . .
H29 H 0.155242 0.703315 0.664780 0.035 Uiso 1 1 calc R U . . .
C8 C 0.0204(2) 0.75310(19) 0.1688(2) 0.0371(13) Uani 1 1 d . . . . .
H8A H -0.023765 0.760743 0.145456 0.056 Uiso 1 1 calc R U . . .
H8B H 0.041482 0.749858 0.138434 0.056 Uiso 1 1 calc R U . . .
H8C H 0.039951 0.779477 0.199124 0.056 Uiso 1 1 calc R U . . .
C97 C 0.8603(2) 0.78180(19) 0.4856(2) 0.0374(14) Uani 1 1 d . . . . .
H97 H 0.904619 0.783237 0.502279 0.045 Uiso 1 1 calc R U . . .
C38 C -0.0281(2) 0.89048(19) 0.2823(2) 0.0360(13) Uani 1 1 d . . . . .
H38 H 0.012734 0.900879 0.280592 0.043 Uiso 1 1 calc R U . . .
C56 C 0.2752(2) 0.87081(19) 0.2759(3) 0.0417(14) Uani 1 1 d . . . . .
H56 H 0.240375 0.861037 0.239303 0.050 Uiso 1 1 calc R U . . .
C62 C 0.1483(2) 0.95379(19) 0.2072(2) 0.0347(13) Uani 1 1 d . . . . .
H62 H 0.182101 0.975530 0.227063 0.042 Uiso 1 1 calc R U . . .
C50 C 0.18976(19) 0.96160(18) 0.3646(2) 0.0287(12) Uani 1 1 d . . . . .
H50A H 0.194708 0.988571 0.337504 0.034 Uiso 1 1 calc R U . . .
H50B H 0.226445 0.961991 0.405326 0.034 Uiso 1 1 calc R U . . .
C59 C 0.0507(2) 0.8904(2) 0.1486(2) 0.0453(15) Uani 1 1 d . . . . .
H59 H 0.017220 0.868450 0.128338 0.054 Uiso 1 1 calc R U . . .
C51 C 0.2656(2) 0.89342(18) 0.3266(2) 0.0286(12) Uani 1 1 d . . . . .
C22 C 0.3901(2) 0.7798(2) 0.4636(2) 0.0430(15) Uani 1 1 d . . . . .
H22 H 0.404778 0.800906 0.438666 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1046(2) 0.70956(19) 0.2690(2) 0.0365(13) Uani 1 1 d . . . . .
H4 H -0.148905 0.708877 0.251699 0.044 Uiso 1 1 calc R U . . .
C98 C 0.8273(2) 0.77750(18) 0.4210(2) 0.0321(13) Uani 1 1 d . . . . .
H98 H 0.849496 0.775664 0.393074 0.039 Uiso 1 1 calc R U . . .
C120 C 0.5665(2) 0.7362(2) 0.2041(2) 0.0376(13) Uani 1 1 d . . . . .
H120 H 0.565857 0.703676 0.218654 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1157(2) 0.86782(19) 0.5553(2) 0.0415(14) Uani 1 1 d . . . . .
H42A H 0.085496 0.854967 0.572551 0.062 Uiso 1 1 calc R U . . .
H42B H 0.156010 0.872757 0.590375 0.062 Uiso 1 1 calc R U . . .
H42C H 0.120574 0.844473 0.524532 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1761(2) 0.6429(2) 0.2567(2) 0.0418(14) Uani 1 1 d . . . . .
H18A H 0.220366 0.642221 0.284465 0.063 Uiso 1 1 calc R U . . .
H18B H 0.162223 0.676892 0.247441 0.063 Uiso 1 1 calc R U . . .
H18C H 0.170127 0.625814 0.216581 0.063 Uiso 1 1 calc R U . . .
C81 C 0.5696(2) 0.52491(17) 0.3920(2) 0.0293(12) Uani 1 1 d . . . . .
H81A H 0.528456 0.522982 0.356364 0.035 Uiso 1 1 calc R U . . .
H81B H 0.571863 0.497881 0.422066 0.035 Uiso 1 1 calc R U . . .
C121 C 0.5845(2) 0.7450(2) 0.1524(2) 0.0447(15) Uani 1 1 d . . . . .
H121 H 0.596229 0.718451 0.132110 0.054 Uiso 1 1 calc R U . . .
C44 C 0.0582(2) 1.00541(18) 0.3121(2) 0.0338(13) Uani 1 1 d . . . . .
H44 H 0.041099 0.980926 0.276890 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1952(2) 0.67107(19) 0.5465(2) 0.0364(13) Uani 1 1 d . . . . .
H31 H 0.202280 0.642679 0.525856 0.044 Uiso 1 1 calc R U . . .
C114 C 0.4230(2) 0.7356(2) 0.3225(2) 0.0391(14) Uani 1 1 d . . . . .
H114 H 0.448614 0.735501 0.366753 0.047 Uiso 1 1 calc R U . . .
C122 C 0.5855(2) 0.7918(2) 0.1308(2) 0.0402(14) Uani 1 1 d . . . . .
H122 H 0.598391 0.797712 0.096017 0.048 Uiso 1 1 calc R U . . .
C88 C 0.6280(2) 0.5728(2) 0.5147(2) 0.0385(13) Uani 1 1 d . . . . .
C9 C 0.0012(2) 0.66354(19) 0.1577(2) 0.0388(14) Uani 1 1 d . . . . .
H9A H -0.042133 0.670275 0.129884 0.058 Uiso 1 1 calc R U . . .
H9B H 0.003087 0.632985 0.181087 0.058 Uiso 1 1 calc R U . . .
H9C H 0.026790 0.660440 0.131582 0.058 Uiso 1 1 calc R U . . .
C15 C 0.1308(2) 0.56694(19) 0.4432(2) 0.0441(14) Uani 1 1 d . . . . .
H15A H 0.110006 0.554047 0.470720 0.066 Uiso 1 1 calc R U . . .
H15B H 0.172896 0.577936 0.469685 0.066 Uiso 1 1 calc R U . . .
H15C H 0.133365 0.541208 0.413978 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4317(2) 0.7576(2) 0.5171(2) 0.0448(15) Uani 1 1 d . . . . .
H23 H 0.475197 0.762656 0.528569 0.054 Uiso 1 1 calc R U . . .
C124 C 0.5489(2) 0.8212(2) 0.2108(2) 0.0397(14) Uani 1 1 d . . . . .
H124 H 0.535639 0.847895 0.229614 0.048 Uiso 1 1 calc R U . . .
C105 C 0.7558(2) 0.8038(2) 0.2847(2) 0.0421(14) Uani 1 1 d . . . . .
H10D H 0.798737 0.794732 0.291011 0.063 Uiso 1 1 calc R U . . .
H10E H 0.754915 0.837421 0.299273 0.063 Uiso 1 1 calc R U . . .
H10F H 0.729472 0.801299 0.239135 0.063 Uiso 1 1 calc R U . . .
C49 C 0.2029(2) 0.99503(19) 0.5083(2) 0.0438(14) Uani 1 1 d . . . . .
H49A H 0.237866 1.005318 0.496536 0.066 Uiso 1 1 calc R U . . .
H49B H 0.202799 0.959298 0.511685 0.066 Uiso 1 1 calc R U . . .
H49C H 0.207422 1.009573 0.549580 0.066 Uiso 1 1 calc R U . . .
C115 C 0.3601(2) 0.7253(2) 0.3038(2) 0.0441(15) Uani 1 1 d . . . . .
H115 H 0.342667 0.718487 0.335070 0.053 Uiso 1 1 calc R U . . .
C72 C 0.6617(2) 0.56976(19) 0.2235(2) 0.0359(13) Uani 1 1 d . . . . .
H72 H 0.629561 0.557205 0.239663 0.043 Uiso 1 1 calc R U . . .
C45 C 0.0021(2) 1.0246(2) 0.3278(3) 0.0485(15) Uani 1 1 d . . . . .
H45A H 0.016896 1.048799 0.362289 0.073 Uiso 1 1 calc R U . . .
H45B H -0.017452 0.997214 0.341402 0.073 Uiso 1 1 calc R U . . .
H45C H -0.028551 1.039811 0.289576 0.073 Uiso 1 1 calc R U . . .
C106 C 0.6572(2) 0.8777(2) 0.3486(3) 0.0469(15) Uani 1 1 d . . . . .
H106 H 0.664049 0.856488 0.315684 0.056 Uiso 1 1 calc R U . . .
C79 C 0.5335(2) 0.5017(2) 0.2341(2) 0.0469(15) Uani 1 1 d . . . . .
H79A H 0.521055 0.482998 0.194188 0.070 Uiso 1 1 calc R U . . .
H79B H 0.541511 0.535748 0.225886 0.070 Uiso 1 1 calc R U . . .
H79C H 0.499922 0.500636 0.250815 0.070 Uiso 1 1 calc R U . . .
C52 C 0.3174(2) 0.9060(2) 0.3805(3) 0.0455(15) Uani 1 1 d . . . . .
H52 H 0.311478 0.919808 0.416609 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4108(2) 0.7282(2) 0.5543(2) 0.0454(16) Uani 1 1 d . . . . .
H24 H 0.439846 0.713664 0.591989 0.054 Uiso 1 1 calc R U . . .
C78 C 0.5936(2) 0.47917(18) 0.2839(2) 0.0329(13) Uani 1 1 d . . . . .
H78 H 0.624076 0.474854 0.262382 0.039 Uiso 1 1 calc R U . . .
C93 C 0.6694(2) 0.6096(2) 0.5459(2) 0.0431(14) Uani 1 1 d . . . . .
H93 H 0.670055 0.639059 0.523895 0.052 Uiso 1 1 calc R U . . .
C102 C 0.7547(2) 0.8264(2) 0.5997(2) 0.0401(14) Uani 1 1 d . . . . .
H10G H 0.798981 0.821296 0.625880 0.060 Uiso 1 1 calc R U . . .
H10H H 0.730611 0.827105 0.627478 0.060 Uiso 1 1 calc R U . . .
H10I H 0.749617 0.857478 0.576751 0.060 Uiso 1 1 calc R U . . .
C47 C 0.1410(2) 1.01221(19) 0.4566(2) 0.0386(13) Uani 1 1 d . . . . .
H47 H 0.107939 1.009171 0.475102 0.046 Uiso 1 1 calc R U . . .
C55 C 0.3351(3) 0.8624(2) 0.2783(3) 0.0592(18) Uani 1 1 d . . . . .
H55 H 0.341210 0.846830 0.243353 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0172(2) 0.77327(18) 0.4510(2) 0.0362(13) Uani 1 1 d . . . . .
H12A H 0.039402 0.794672 0.431738 0.054 Uiso 1 1 calc R U . . .
H12B H 0.035093 0.776829 0.497647 0.054 Uiso 1 1 calc R U . . .
H12C H -0.027081 0.782351 0.435055 0.054 Uiso 1 1 calc R U . . .
C60 C 0.0601(3) 0.9303(2) 0.1156(2) 0.0503(16) Uani 1 1 d . . . . .
H60 H 0.032853 0.935973 0.072588 0.060 Uiso 1 1 calc R U . . .
C14 C 0.0294(2) 0.59002(19) 0.3595(2) 0.0484(15) Uani 1 1 d . . . . .
H14A H 0.035112 0.569921 0.326096 0.073 Uiso 1 1 calc R U . . .
H14B H 0.001200 0.617253 0.339720 0.073 Uiso 1 1 calc R U . . .
H14C H 0.011392 0.569993 0.384409 0.073 Uiso 1 1 calc R U . . .
C70 C 0.8288(2) 0.5641(2) 0.5101(2) 0.0505(16) Uani 1 1 d . . . . .
H70A H 0.823016 0.530817 0.492727 0.076 Uiso 1 1 calc R U . . .
H70B H 0.824805 0.564010 0.551918 0.076 Uiso 1 1 calc R U . . .
H70C H 0.870397 0.575942 0.514958 0.076 Uiso 1 1 calc R U . . .
C77 C 0.7424(2) 0.45845(19) 0.3816(2) 0.0419(14) Uani 1 1 d . . . . .
H77A H 0.780745 0.445328 0.413818 0.063 Uiso 1 1 calc R U . . .
H77B H 0.752940 0.484446 0.357414 0.063 Uiso 1 1 calc R U . . .
H77C H 0.720103 0.432229 0.352300 0.063 Uiso 1 1 calc R U . . .
C65 C 0.8298(2) 0.60000(18) 0.3837(3) 0.0376(13) Uani 1 1 d . . . . .
H65 H 0.867491 0.607253 0.418495 0.045 Uiso 1 1 calc R U . . .
C118 C 0.4121(2) 0.7440(2) 0.2140(2) 0.0531(17) Uani 1 1 d . . . . .
H118 H 0.429582 0.749469 0.182475 0.064 Uiso 1 1 calc R U . . .
C101 C 0.7399(2) 0.7362(2) 0.5873(2) 0.0483(16) Uani 1 1 d . . . . .
H10J H 0.722283 0.709581 0.556771 0.072 Uiso 1 1 calc R U . . .
H10K H 0.718529 0.737677 0.617574 0.072 Uiso 1 1 calc R U . . .
H10L H 0.784537 0.730248 0.610794 0.072 Uiso 1 1 calc R U . . .
C66 C 0.8305(2) 0.59700(19) 0.3233(3) 0.0438(15) Uani 1 1 d . . . . .
H66 H 0.868264 0.602175 0.316611 0.053 Uiso 1 1 calc R U . . .
C30 C 0.1770(2) 0.6663(2) 0.5987(2) 0.0449(15) Uani 1 1 d . . . . .
H30 H 0.171176 0.634634 0.613036 0.054 Uiso 1 1 calc R U . . .
C46 C 0.0862(2) 1.04751(19) 0.2854(2) 0.0434(14) Uani 1 1 d . . . . .
H46A H 0.052391 1.066085 0.253778 0.065 Uiso 1 1 calc R U . . .
H46B H 0.113467 1.033886 0.265053 0.065 Uiso 1 1 calc R U . . .
H46C H 0.110487 1.069214 0.320503 0.065 Uiso 1 1 calc R U . . .
C123 C 0.5678(2) 0.8296(2) 0.1596(2) 0.0462(15) Uani 1 1 d . . . . .
H123 H 0.568231 0.862042 0.144622 0.055 Uiso 1 1 calc R U . . .
C40 C -0.0375(2) 0.8368(2) 0.2637(3) 0.0509(16) Uani 1 1 d . . . . .
H40A H -0.001970 0.817833 0.292103 0.076 Uiso 1 1 calc R U . . .
H40B H -0.040724 0.832959 0.219373 0.076 Uiso 1 1 calc R U . . .
H40C H -0.075982 0.825040 0.267797 0.076 Uiso 1 1 calc R U . . .
C39 C -0.0797(2) 0.9213(2) 0.2331(3) 0.0630(19) Uani 1 1 d . . . . .
H39A H -0.120664 0.908436 0.228876 0.095 Uiso 1 1 calc R U . . .
H39B H -0.075184 0.919624 0.191555 0.095 Uiso 1 1 calc R U . . .
H39C H -0.076024 0.955351 0.247520 0.095 Uiso 1 1 calc R U . . .
C73 C 0.6362(2) 0.6177(2) 0.1875(2) 0.0467(15) Uani 1 1 d . . . . .
H73A H 0.634478 0.642740 0.217889 0.070 Uiso 1 1 calc R U . . .
H73B H 0.594193 0.612114 0.155591 0.070 Uiso 1 1 calc R U . . .
H73C H 0.663749 0.628744 0.165950 0.070 Uiso 1 1 calc R U . . .
C35 C -0.0782(3) 0.8944(2) 0.4246(3) 0.0523(16) Uani 1 1 d . . . . .
H35 H -0.115676 0.890122 0.432270 0.063 Uiso 1 1 calc R U . . .
C71 C 0.7917(2) 0.65083(19) 0.4865(2) 0.0445(15) Uani 1 1 d . . . . .
H71A H 0.831518 0.661355 0.484558 0.067 Uiso 1 1 calc R U . . .
H71B H 0.793763 0.653351 0.530662 0.067 Uiso 1 1 calc R U . . .
H71C H 0.758057 0.671800 0.458745 0.067 Uiso 1 1 calc R U . . .
C61 C 0.1088(3) 0.9619(2) 0.1451(2) 0.0456(15) Uani 1 1 d . . . . .
H61 H 0.115237 0.989345 0.122353 0.055 Uiso 1 1 calc R U . . .
C109 C 0.6196(3) 0.8708(2) 0.4679(2) 0.0542(17) Uani 1 1 d . . . . .
H109 H 0.663382 0.872157 0.500066 0.065 Uiso 1 1 calc R U . . .
C34 C -0.0786(2) 0.8914(2) 0.3634(3) 0.0451(15) Uani 1 1 d . . . . .
H34 H -0.116951 0.885402 0.328825 0.054 Uiso 1 1 calc R U . . .
C116 C 0.3232(2) 0.7249(2) 0.2405(2) 0.0502(16) Uani 1 1 d . . . . .
H116 H 0.279750 0.718422 0.227549 0.060 Uiso 1 1 calc R U . . .
C80 C 0.5768(2) 0.4272(2) 0.3012(3) 0.0495(15) Uani 1 1 d . . . . .
H80A H 0.548741 0.430186 0.324652 0.074 Uiso 1 1 calc R U . . .
H80B H 0.615043 0.410244 0.327977 0.074 Uiso 1 1 calc R U . . .
H80C H 0.556080 0.408436 0.261854 0.074 Uiso 1 1 calc R U . . .
C48 C 0.1475(3) 1.06718(19) 0.4442(3) 0.0566(17) Uani 1 1 d . . . . .
H48A H 0.159573 1.085163 0.484664 0.085 Uiso 1 1 calc R U . . .
H48B H 0.107438 1.079687 0.414269 0.085 Uiso 1 1 calc R U . . .
H48C H 0.179469 1.071532 0.425806 0.085 Uiso 1 1 calc R U . . .
C76 C 0.6853(2) 0.4392(2) 0.4546(3) 0.0496(16) Uani 1 1 d . . . . .
H76A H 0.665925 0.411310 0.426991 0.074 Uiso 1 1 calc R U . . .
H76B H 0.656273 0.452316 0.473173 0.074 Uiso 1 1 calc R U . . .
H76C H 0.723705 0.428507 0.488996 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1634(3) 0.5652(2) 0.3080(3) 0.0596(18) Uani 1 1 d . . . . .
H17A H 0.167136 0.549596 0.270428 0.089 Uiso 1 1 calc R U . . .
H17B H 0.134859 0.546043 0.322025 0.089 Uiso 1 1 calc R U . . .
H17C H 0.204512 0.566608 0.342679 0.089 Uiso 1 1 calc R U . . .
C87 C 0.4935(3) 0.6029(2) 0.4958(3) 0.0565(17) Uani 1 1 d . . . . .
H87 H 0.529346 0.601142 0.534288 0.068 Uiso 1 1 calc R U . . .
C83 C 0.4471(3) 0.5960(2) 0.3828(3) 0.0618(19) Uani 1 1 d . . . . .
H83 H 0.450341 0.589245 0.342790 0.074 Uiso 1 1 calc R U . . .
C43 C 0.0876(3) 0.9534(2) 0.5718(2) 0.0619(18) Uani 1 1 d . . . . .
H43A H 0.066777 0.983303 0.550233 0.093 Uiso 1 1 calc R U . . .
H43B H 0.129717 0.961482 0.601924 0.093 Uiso 1 1 calc R U . . .
H43C H 0.063632 0.938868 0.595191 0.093 Uiso 1 1 calc R U . . .
C110 C 0.5811(3) 0.8456(2) 0.5005(2) 0.066(2) Uani 1 1 d . . . . .
H11F H 0.590595 0.859919 0.542991 0.098 Uiso 1 1 calc R U . . .
H11G H 0.591158 0.810623 0.504891 0.098 Uiso 1 1 calc R U . . .
H11H H 0.536646 0.849902 0.474736 0.098 Uiso 1 1 calc R U . . .
C107 C 0.6156(2) 0.9215(2) 0.3114(3) 0.0568(17) Uani 1 1 d . . . . .
H10M H 0.621005 0.949293 0.340529 0.085 Uiso 1 1 calc R U . . .
H10N H 0.571662 0.911487 0.294459 0.085 Uiso 1 1 calc R U . . .
H10O H 0.628005 0.931197 0.275953 0.085 Uiso 1 1 calc R U . . .
C92 C 0.7101(3) 0.6039(3) 0.6091(3) 0.071(2) Uani 1 1 d . . . . .
H92 H 0.738847 0.629126 0.629860 0.085 Uiso 1 1 calc R U . . .
C117 C 0.3487(2) 0.7338(3) 0.1956(3) 0.070(2) Uani 1 1 d . . . . .
H117 H 0.322879 0.732993 0.151446 0.084 Uiso 1 1 calc R U . . .
C108 C 0.7222(2) 0.8990(2) 0.3903(3) 0.070(2) Uani 1 1 d . . . . .
H10P H 0.738960 0.917580 0.363150 0.105 Uiso 1 1 calc R U . . .
H10Q H 0.750715 0.872114 0.410984 0.105 Uiso 1 1 calc R U . . .
H10R H 0.717844 0.920569 0.423143 0.105 Uiso 1 1 calc R U . . .
C54 C 0.3859(3) 0.8766(3) 0.3310(4) 0.073(2) Uani 1 1 d . . . . .
H54 H 0.426870 0.871044 0.332134 0.087 Uiso 1 1 calc R U . . .
C53 C 0.3776(2) 0.8987(2) 0.3822(3) 0.0578(18) Uani 1 1 d . . . . .
H53 H 0.412608 0.908941 0.418262 0.069 Uiso 1 1 calc R U . . .
C74 C 0.6695(3) 0.5311(2) 0.1781(3) 0.0658(19) Uani 1 1 d . . . . .
H74A H 0.694615 0.544632 0.155201 0.099 Uiso 1 1 calc R U . . .
H74B H 0.628430 0.521570 0.147257 0.099 Uiso 1 1 calc R U . . .
H74C H 0.690652 0.502400 0.202746 0.099 Uiso 1 1 calc R U . . .
C89 C 0.6269(3) 0.5308(2) 0.5486(3) 0.077(2) Uani 1 1 d . . . . .
H89 H 0.598286 0.505352 0.528300 0.092 Uiso 1 1 calc R U . . .
C85 C 0.3854(3) 0.6166(2) 0.4439(4) 0.077(2) Uani 1 1 d . . . . .
H85 H 0.346232 0.624752 0.445950 0.092 Uiso 1 1 calc R U . . .
C86 C 0.4365(4) 0.6142(3) 0.4987(4) 0.085(2) Uani 1 1 d . . . . .
H86 H 0.432986 0.620178 0.538774 0.102 Uiso 1 1 calc R U . . .
C84 C 0.3890(3) 0.6076(3) 0.3854(4) 0.080(2) Uani 1 1 d . . . . .
H84 H 0.352787 0.609194 0.347287 0.096 Uiso 1 1 calc R U . . .
C90 C 0.6672(4) 0.5255(3) 0.6120(3) 0.112(3) Uani 1 1 d . . . . .
H90 H 0.665986 0.496559 0.634955 0.135 Uiso 1 1 calc R U . . .
C111 C 0.5977(3) 0.9250(2) 0.4524(3) 0.089(3) Uani 1 1 d . . . . .
H11I H 0.557543 0.925721 0.416205 0.134 Uiso 1 1 calc R U . . .
H11J H 0.628763 0.943303 0.441484 0.134 Uiso 1 1 calc R U . . .
H11K H 0.592860 0.939861 0.489931 0.134 Uiso 1 1 calc R U . . .
C91 C 0.7082(4) 0.5617(3) 0.6411(3) 0.103(3) Uani 1 1 d . . . . .
H91 H 0.735965 0.557757 0.684230 0.124 Uiso 1 1 calc R U . . .
O1 O 0.3698(4) 0.5772(3) 0.1338(4) 0.183(3) Uiso 1 1 d . . . . .
C128 C 0.4372(6) 0.5716(5) 0.0621(5) 0.219(6) Uiso 1 1 d . . . . .
H12D H 0.466092 0.549308 0.093330 0.329 Uiso 1 1 calc R U . . .
H12E H 0.460533 0.592237 0.043186 0.329 Uiso 1 1 calc R U . . .
H12F H 0.406003 0.552536 0.028317 0.329 Uiso 1 1 calc R U . . .
C126 C 0.3302(6) 0.5864(5) 0.1758(6) 0.201(5) Uiso 1 1 d . . . . .
H12G H 0.354457 0.609408 0.209972 0.241 Uiso 1 1 calc R U . . .
H12H H 0.292306 0.604300 0.148405 0.241 Uiso 1 1 calc R U . . .
C125 C 0.3086(6) 0.5468(5) 0.2075(6) 0.257(7) Uiso 1 1 d . . . . .
H12I H 0.277435 0.526758 0.174956 0.386 Uiso 1 1 calc R U . . .
H12J H 0.289989 0.561049 0.236097 0.386 Uiso 1 1 calc R U . . .
H12K H 0.344226 0.526235 0.232315 0.386 Uiso 1 1 calc R U . . .
C127 C 0.4054(5) 0.6030(5) 0.0947(6) 0.193(5) Uiso 1 1 d . . . . .
H12L H 0.374975 0.623890 0.061718 0.232 Uiso 1 1 calc R U . . .
H12M H 0.437121 0.625059 0.124291 0.232 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
Ga1 N1 1.918(4) . ?
Ga1 Cl1 2.2762(12) . ?
Ga1 P1 2.4502(15) . ?
Ga1 Ga2 2.5284(9) . ?
Ga2 N2 1.911(4) . ?
Ga2 Cl2 2.2750(15) . ?
Ga2 P2 2.4536(14) . ?
Ga3 N3 1.910(4) . ?
Ga3 Cl3 2.2648(15) . ?
Ga3 P3 2.4583(14) . ?
Ga3 Ga4 2.5461(9) . ?
Ga4 N4 1.906(4) . ?
Ga4 Cl4 2.2765(13) . ?
Ga4 P4 2.4443(15) . ?
P1 C19 1.808(5) . ?
P1 C20 1.816(4) . ?
P1 C26 1.828(4) . ?
P2 C50 1.800(5) . ?
P2 C57 1.809(5) . ?
P2 C51 1.812(4) . ?
P4 C112 1.804(5) . ?
P4 C113 1.816(4) . ?
P4 C119 1.820(4) . ?
P3 C81 1.804(5) . ?
P3 C88 1.807(5) . ?
P3 C82 1.819(5) . ?
Si2 N2 1.747(4) . ?
Si2 C44 1.874(5) . ?
Si2 C47 1.906(5) . ?
Si2 C50 1.902(4) . ?
Si1 N1 1.738(4) . ?
Si1 C13 1.891(5) . ?
Si1 C19 1.909(4) . ?
Si1 C16 1.908(5) . ?
Si3 N3 1.743(4) . ?
Si3 C75 1.889(5) . ?
Si3 C78 1.890(5) . ?
Si3 C81 1.902(4) . ?
Si4 N4 1.747(4) . ?
Si4 C106 1.895(6) . ?
Si4 C112 1.900(4) . ?
Si4 C109 1.907(5) . ?
N4 C94 1.456(5) . ?
N2 C32 1.460(5) . ?
N1 C1 1.448(5) . ?
N3 C63 1.454(5) . ?
C1 C2 1.407(5) . ?
C1 C6 1.422(6) . ?
C10 C12 1.512(6) . ?
C10 C6 1.540(6) . ?
C10 C11 1.538(6) . ?
C32 C37 1.410(6) . ?
C32 C33 1.404(6) . ?
C103 C99 1.515(6) . ?
C103 C104 1.524(6) . ?
C103 C105 1.533(6) . ?
C57 C62 1.380(6) . ?
C57 C58 1.389(6) . ?
C94 C99 1.415(6) . ?
C94 C95 1.415(6) . ?
C2 C3 1.387(6) . ?
C2 C7 1.535(6) . ?
C25 C20 1.384(6) . ?
C25 C24 1.394(6) . ?
C119 C124 1.373(7) . ?
C119 C120 1.392(6) . ?
C63 C64 1.410(6) . ?
C63 C68 1.424(6) . ?
C6 C5 1.388(6) . ?
C99 C98 1.392(6) . ?
C7 C8 1.520(6) . ?
C7 C9 1.522(6) . ?
C37 C36 1.394(6) . ?
C37 C41 1.504(6) . ?
C33 C34 1.398(6) . ?
C33 C38 1.523(6) . ?
C20 C21 1.384(6) . ?
C113 C118 1.371(6) . ?
C113 C114 1.387(6) . ?
C96 C97 1.385(6) . ?
C96 C95 1.386(6) . ?
C64 C65 1.402(6) . ?
C64 C69 1.520(6) . ?
C26 C27 1.379(6) . ?
C26 C31 1.386(6) . ?
C3 C4 1.382(6) . ?
C75 C77 1.529(6) . ?
C75 C76 1.540(6) . ?
C68 C67 1.398(6) . ?
C68 C72 1.502(6) . ?
C28 C29 1.371(6) . ?
C28 C27 1.384(6) . ?
C95 C100 1.512(6) . ?
C82 C87 1.377(7) . ?
C82 C83 1.377(7) . ?
C16 C18 1.540(6) . ?
C16 C17 1.539(7) . ?
C100 C101 1.520(7) . ?
C100 C102 1.533(6) . ?
C69 C71 1.523(7) . ?
C69 C70 1.540(6) . ?
C67 C66 1.378(7) . ?
C58 C59 1.381(6) . ?
C5 C4 1.366(6) . ?
C21 C22 1.383(6) . ?
C41 C43 1.540(6) . ?
C41 C42 1.534(6) . ?
C13 C15 1.538(6) . ?
C13 C14 1.542(6) . ?
C36 C35 1.367(7) . ?
C29 C30 1.360(7) . ?
C97 C98 1.374(6) . ?
C38 C40 1.519(7) . ?
C38 C39 1.539(6) . ?
C56 C55 1.383(7) . ?
C56 C51 1.387(6) . ?
C62 C61 1.374(6) . ?
C59 C60 1.382(7) . ?
C51 C52 1.392(6) . ?
C22 C23 1.371(6) . ?
C120 C121 1.395(6) . ?
C121 C122 1.371(7) . ?
C44 C46 1.547(6) . ?
C44 C45 1.556(6) . ?
C31 C30 1.394(6) . ?
C114 C115 1.382(6) . ?
C122 C123 1.363(7) . ?
C88 C93 1.384(7) . ?
C88 C89 1.386(7) . ?
C23 C24 1.372(7) . ?
C124 C123 1.396(7) . ?
C49 C47 1.543(6) . ?
C115 C116 1.361(6) . ?
C72 C74 1.528(7) . ?
C72 C73 1.538(7) . ?
C106 C108 1.555(6) . ?
C106 C107 1.569(7) . ?
C79 C78 1.549(6) . ?
C52 C53 1.391(7) . ?
C78 C80 1.561(7) . ?
C93 C92 1.390(7) . ?
C47 C48 1.546(7) . ?
C55 C54 1.378(8) . ?
C60 C61 1.377(7) . ?
C65 C66 1.367(7) . ?
C118 C117 1.394(7) . ?
C35 C34 1.377(7) . ?
C109 C110 1.514(8) . ?
C109 C111 1.562(8) . ?
C116 C117 1.369(7) . ?
C87 C86 1.378(8) . ?
C83 C84 1.399(7) . ?
C92 C91 1.370(9) . ?
C54 C53 1.377(8) . ?
C89 C90 1.392(8) . ?
C85 C86 1.353(9) . ?
C85 C84 1.374(9) . ?
C90 C91 1.359(9) . ?
O1 C126 1.561(12) . ?
O1 C127 1.579(12) . ?
C128 C127 1.491(14) . ?
C126 C125 1.483(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
N1 Ga1 Cl1 105.31(11) . . ?
N1 Ga1 P1 89.36(11) . . ?
Cl1 Ga1 P1 97.95(5) . . ?
N1 Ga1 Ga2 146.83(10) . . ?
Cl1 Ga1 Ga2 97.61(4) . . ?
P1 Ga1 Ga2 111.11(4) . . ?
N2 Ga2 Cl2 107.38(11) . . ?
N2 Ga2 P2 90.92(11) . . ?
Cl2 Ga2 P2 91.47(5) . . ?
N2 Ga2 Ga1 145.86(11) . . ?
Cl2 Ga2 Ga1 98.73(4) . . ?
P2 Ga2 Ga1 110.33(4) . . ?
N3 Ga3 Cl3 106.02(11) . . ?
N3 Ga3 P3 90.57(12) . . ?
Cl3 Ga3 P3 95.07(5) . . ?
N3 Ga3 Ga4 147.33(11) . . ?
Cl3 Ga3 Ga4 97.46(4) . . ?
P3 Ga3 Ga4 109.92(4) . . ?
N4 Ga4 Cl4 105.98(11) . . ?
N4 Ga4 P4 90.11(11) . . ?
Cl4 Ga4 P4 97.90(5) . . ?
N4 Ga4 Ga3 147.42(11) . . ?
Cl4 Ga4 Ga3 96.90(4) . . ?
P4 Ga4 Ga3 109.66(4) . . ?
C19 P1 C20 105.7(2) . . ?
C19 P1 C26 107.5(2) . . ?
C20 P1 C26 107.04(19) . . ?
C19 P1 Ga1 96.75(14) . . ?
C20 P1 Ga1 124.71(16) . . ?
C26 P1 Ga1 113.18(14) . . ?
C50 P2 C57 106.1(2) . . ?
C50 P2 C51 106.6(2) . . ?
C57 P2 C51 105.9(2) . . ?
C50 P2 Ga2 94.98(15) . . ?
C57 P2 Ga2 116.85(15) . . ?
C51 P2 Ga2 123.99(16) . . ?
C112 P4 C113 106.3(2) . . ?
C112 P4 C119 106.4(2) . . ?
C113 P4 C119 107.55(19) . . ?
C112 P4 Ga4 95.87(14) . . ?
C113 P4 Ga4 124.96(16) . . ?
C119 P4 Ga4 113.41(14) . . ?
C81 P3 C88 106.6(2) . . ?
C81 P3 C82 107.5(2) . . ?
C88 P3 C82 105.2(2) . . ?
C81 P3 Ga3 96.36(15) . . ?
C88 P3 Ga3 116.85(18) . . ?
C82 P3 Ga3 122.61(17) . . ?
N2 Si2 C44 111.8(2) . . ?
N2 Si2 C47 115.3(2) . . ?
C44 Si2 C47 110.4(2) . . ?
N2 Si2 C50 104.7(2) . . ?
C44 Si2 C50 108.4(2) . . ?
C47 Si2 C50 105.8(2) . . ?
N1 Si1 C13 110.1(2) . . ?
N1 Si1 C19 103.77(19) . . ?
C13 Si1 C19 112.0(2) . . ?
N1 Si1 C16 117.01(19) . . ?
C13 Si1 C16 109.1(2) . . ?
C19 Si1 C16 104.6(2) . . ?
N3 Si3 C75 107.9(2) . . ?
N3 Si3 C78 120.4(2) . . ?
C75 Si3 C78 108.2(2) . . ?
N3 Si3 C81 105.4(2) . . ?
C75 Si3 C81 111.7(2) . . ?
C78 Si3 C81 103.0(2) . . ?
N4 Si4 C106 110.4(2) . . ?
N4 Si4 C112 103.5(2) . . ?
C106 Si4 C112 111.7(2) . . ?
N4 Si4 C109 116.0(2) . . ?
C106 Si4 C109 110.4(3) . . ?
C112 Si4 C109 104.6(2) . . ?
C94 N4 Si4 119.4(3) . . ?
C94 N4 Ga4 119.8(3) . . ?
Si4 N4 Ga4 120.73(19) . . ?
C32 N2 Si2 120.9(3) . . ?
C32 N2 Ga2 120.0(3) . . ?
Si2 N2 Ga2 119.11(19) . . ?
C1 N1 Si1 119.9(3) . . ?
C1 N1 Ga1 118.9(3) . . ?
Si1 N1 Ga1 121.12(18) . . ?
C63 N3 Si3 120.8(3) . . ?
C63 N3 Ga3 120.0(3) . . ?
Si3 N3 Ga3 119.18(19) . . ?
C2 C1 C6 118.5(4) . . ?
C2 C1 N1 120.6(4) . . ?
C6 C1 N1 120.9(4) . . ?
C12 C10 C6 110.0(4) . . ?
C12 C10 C11 110.6(4) . . ?
C6 C10 C11 112.3(4) . . ?
C37 C32 C33 118.9(4) . . ?
C37 C32 N2 120.0(4) . . ?
C33 C32 N2 121.1(4) . . ?
C99 C103 C104 110.5(4) . . ?
C99 C103 C105 113.4(4) . . ?
C104 C103 C105 109.7(4) . . ?
C62 C57 C58 118.8(4) . . ?
C62 C57 P2 122.3(4) . . ?
C58 C57 P2 118.9(4) . . ?
C99 C94 C95 119.8(4) . . ?
C99 C94 N4 120.2(4) . . ?
C95 C94 N4 120.0(4) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 117.7(4) . . ?
C1 C2 C7 122.7(4) . . ?
C20 C25 C24 119.5(5) . . ?
C124 C119 C120 118.3(4) . . ?
C124 C119 P4 122.5(4) . . ?
C120 C119 P4 119.2(4) . . ?
C64 C63 C68 118.8(4) . . ?
C64 C63 N3 120.8(4) . . ?
C68 C63 N3 120.4(4) . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C10 118.0(4) . . ?
C1 C6 C10 122.6(4) . . ?
C98 C99 C94 118.5(4) . . ?
C98 C99 C103 117.7(4) . . ?
C94 C99 C103 123.7(4) . . ?
C8 C7 C9 109.5(4) . . ?
C8 C7 C2 112.4(4) . . ?
C9 C7 C2 111.7(4) . . ?
C36 C37 C32 119.4(4) . . ?
C36 C37 C41 118.7(4) . . ?
C32 C37 C41 121.9(4) . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 C38 118.2(4) . . ?
C32 C33 C38 122.5(4) . . ?
C25 C20 C21 119.6(4) . . ?
C25 C20 P1 120.6(4) . . ?
C21 C20 P1 119.6(3) . . ?
C118 C113 C114 118.8(4) . . ?
C118 C113 P4 122.0(4) . . ?
C114 C113 P4 119.3(3) . . ?
C97 C96 C95 122.6(4) . . ?
C65 C64 C63 119.1(4) . . ?
C65 C64 C69 117.7(4) . . ?
C63 C64 C69 123.2(4) . . ?
C27 C26 C31 118.6(4) . . ?
C27 C26 P1 118.9(4) . . ?
C31 C26 P1 122.5(4) . . ?
C4 C3 C2 121.5(4) . . ?
C77 C75 C76 110.2(4) . . ?
C77 C75 Si3 112.6(3) . . ?
C76 C75 Si3 117.2(3) . . ?
C67 C68 C63 119.5(4) . . ?
C67 C68 C72 119.0(4) . . ?
C63 C68 C72 121.5(4) . . ?
C29 C28 C27 120.8(5) . . ?
C96 C95 C94 118.4(4) . . ?
C96 C95 C100 118.6(4) . . ?
C94 C95 C100 123.1(4) . . ?
C87 C82 C83 118.9(5) . . ?
C87 C82 P3 121.8(4) . . ?
C83 C82 P3 119.3(4) . . ?
P1 C19 Si1 113.1(2) . . ?
C26 C27 C28 120.3(5) . . ?
C18 C16 C17 107.9(4) . . ?
C18 C16 Si1 115.8(3) . . ?
C17 C16 Si1 112.7(3) . . ?
C95 C100 C101 110.4(4) . . ?
C95 C100 C102 113.2(4) . . ?
C101 C100 C102 109.3(4) . . ?
C64 C69 C71 111.0(4) . . ?
C64 C69 C70 111.8(4) . . ?
C71 C69 C70 110.0(4) . . ?
C66 C67 C68 120.9(5) . . ?
C59 C58 C57 120.7(5) . . ?
C4 C5 C6 121.8(4) . . ?
C22 C21 C20 120.4(4) . . ?
C37 C41 C43 115.4(4) . . ?
C37 C41 C42 110.4(4) . . ?
C43 C41 C42 108.4(4) . . ?
P4 C112 Si4 113.2(2) . . ?
C15 C13 C14 107.1(4) . . ?
C15 C13 Si1 118.6(3) . . ?
C14 C13 Si1 113.3(3) . . ?
C35 C36 C37 121.9(5) . . ?
C30 C29 C28 119.6(4) . . ?
C98 C97 C96 118.3(4) . . ?
C40 C38 C33 109.9(4) . . ?
C40 C38 C39 109.7(4) . . ?
C33 C38 C39 113.9(4) . . ?
C55 C56 C51 120.4(5) . . ?
C61 C62 C57 120.8(5) . . ?
P2 C50 Si2 112.0(2) . . ?
C60 C59 C58 119.6(5) . . ?
C52 C51 C56 118.7(4) . . ?
C52 C51 P2 120.3(4) . . ?
C56 C51 P2 120.9(4) . . ?
C23 C22 C21 119.8(5) . . ?
C5 C4 C3 119.2(4) . . ?
C97 C98 C99 122.4(4) . . ?
C119 C120 C121 120.3(5) . . ?
P3 C81 Si3 113.0(2) . . ?
C122 C121 C120 120.5(5) . . ?
C46 C44 C45 110.0(4) . . ?
C46 C44 Si2 114.5(3) . . ?
C45 C44 Si2 111.6(3) . . ?
C26 C31 C30 120.4(5) . . ?
C115 C114 C113 121.0(4) . . ?
C123 C122 C121 119.4(5) . . ?
C93 C88 C89 118.3(5) . . ?
C93 C88 P3 119.3(4) . . ?
C89 C88 P3 122.4(4) . . ?
C24 C23 C22 120.5(4) . . ?
C119 C124 C123 120.8(5) . . ?
C116 C115 C114 119.9(5) . . ?
C68 C72 C74 113.9(4) . . ?
C68 C72 C73 110.5(4) . . ?
C74 C72 C73 110.7(4) . . ?
C108 C106 C107 107.4(5) . . ?
C108 C106 Si4 113.0(4) . . ?
C107 C106 Si4 116.6(4) . . ?
C51 C52 C53 120.8(5) . . ?
C23 C24 C25 120.2(4) . . ?
C79 C78 C80 107.7(4) . . ?
C79 C78 Si3 116.1(3) . . ?
C80 C78 Si3 110.5(3) . . ?
C92 C93 C88 121.0(5) . . ?
C48 C47 C49 107.9(4) . . ?
C48 C47 Si2 114.5(3) . . ?
C49 C47 Si2 112.4(3) . . ?
C54 C55 C56 120.2(6) . . ?
C59 C60 C61 120.0(5) . . ?
C66 C65 C64 121.7(5) . . ?
C113 C118 C117 119.8(5) . . ?
C65 C66 C67 119.9(5) . . ?
C29 C30 C31 120.3(5) . . ?
C122 C123 C124 120.7(6) . . ?
C36 C35 C34 118.9(5) . . ?
C62 C61 C60 120.1(5) . . ?
C110 C109 C111 109.8(5) . . ?
C110 C109 Si4 114.5(4) . . ?
C111 C109 Si4 112.6(4) . . ?
C35 C34 C33 121.7(5) . . ?
C115 C116 C117 119.9(5) . . ?
C86 C87 C82 121.2(6) . . ?
C82 C83 C84 120.3(6) . . ?
C91 C92 C93 119.3(6) . . ?
C116 C117 C118 120.7(5) . . ?
C55 C54 C53 120.4(5) . . ?
C54 C53 C52 119.4(6) . . ?
C88 C89 C90 120.6(6) . . ?
C86 C85 C84 121.5(6) . . ?
C85 C86 C87 119.4(7) . . ?
C85 C84 C83 118.8(6) . . ?
C91 C90 C89 119.8(7) . . ?
C90 C91 C92 121.0(6) . . ?
C126 O1 C127 144.1(10) . . ?
C125 C126 O1 123.4(12) . . ?
C128 C127 O1 118.2(11) . . ?

_refine_diff_density_max         1.310
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.081


####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2266422'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H86 Cl2 Ga2 N2 P2 Pd Si2'
_chemical_formula_sum            'C62 H86 Cl2 Ga2 N2 P2 Pd Si2'
_chemical_formula_weight         1294.18

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.714(3)
_cell_length_b                   22.937(5)
_cell_length_c                   20.691(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7457(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            95573
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7330
_reflns_number_gt                6064
_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       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.009 0.500 0.000 835 75 '4(C5 H12)'
2 -0.001 1.000 0.500 835 75 '4(C5 H12)'
_platon_squeeze_details          
;
The unit cell contains 8 pentane molecules (i.e. 2 per asymmetric unit) which have been treated
as a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+2.0995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7330
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.38561(2) 0.250000 0.750000 0.02880(8) Uani 1 2 d S T P . .
Ga1 Ga 0.50726(2) 0.28413(2) 0.69226(2) 0.03139(9) Uani 1 1 d . . . . .
P1 P 0.29934(4) 0.30458(3) 0.67961(3) 0.03236(15) Uani 1 1 d . . . . .
Si1 Si 0.43762(5) 0.40868(3) 0.69538(4) 0.03379(17) Uani 1 1 d . . . . .
Cl1 Cl 0.60555(5) 0.23285(3) 0.64286(4) 0.0533(2) Uani 1 1 d . . . . .
N1 N 0.52004(13) 0.36232(10) 0.67073(10) 0.0335(5) Uani 1 1 d . . . . .
C1 C 0.58679(16) 0.38157(11) 0.62766(13) 0.0342(6) Uani 1 1 d . . . . .
C26 C 0.29153(18) 0.27175(13) 0.59933(13) 0.0397(6) Uani 1 1 d . . . . .
C6 C 0.56806(17) 0.39117(12) 0.56194(13) 0.0386(6) Uani 1 1 d . . . . .
C2 C 0.67059(17) 0.39038(12) 0.65100(15) 0.0412(6) Uani 1 1 d . . . . .
C19 C 0.33008(16) 0.38136(11) 0.66452(13) 0.0360(6) Uani 1 1 d . . . . .
H19A H 0.285467 0.406489 0.683637 0.043 Uiso 1 1 calc R U . . .
H19B H 0.328650 0.387752 0.617217 0.043 Uiso 1 1 calc R U . . .
C20 C 0.18845(17) 0.31479(12) 0.70691(14) 0.0396(6) Uani 1 1 d . . . . .
C27 C 0.25216(19) 0.30064(14) 0.54786(14) 0.0460(7) Uani 1 1 d . . . . .
H27 H 0.229552 0.338630 0.554148 0.055 Uiso 1 1 calc R U . . .
C21 C 0.11711(18) 0.29673(14) 0.67234(16) 0.0470(7) Uani 1 1 d . . . . .
H21 H 0.123777 0.276368 0.632678 0.056 Uiso 1 1 calc R U . . .
C25 C 0.17691(19) 0.34319(13) 0.76556(15) 0.0463(7) Uani 1 1 d . . . . .
H25 H 0.224995 0.354700 0.790298 0.056 Uiso 1 1 calc R U . . .
C16 C 0.42432(19) 0.40697(13) 0.78664(14) 0.0437(7) Uani 1 1 d . . . . .
H16 H 0.401032 0.367369 0.796427 0.052 Uiso 1 1 calc R U . . .
C10 C 0.48537(19) 0.37107(14) 0.53089(14) 0.0455(7) Uani 1 1 d . . . . .
H10 H 0.443649 0.363948 0.566519 0.055 Uiso 1 1 calc R U . . .
C22 C 0.0355(2) 0.30866(17) 0.69619(19) 0.0607(9) Uani 1 1 d . . . . .
H22 H -0.013039 0.296359 0.672415 0.073 Uiso 1 1 calc R U . . .
C7 C 0.69931(19) 0.37127(14) 0.71814(16) 0.0499(8) Uani 1 1 d . . . . .
H7 H 0.650277 0.351207 0.739452 0.060 Uiso 1 1 calc R U . . .
C3 C 0.73053(19) 0.41563(13) 0.60960(16) 0.0486(7) Uani 1 1 d . . . . .
H3 H 0.786255 0.423289 0.625250 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5057(2) 0.41185(16) 0.82727(16) 0.0571(9) Uani 1 1 d . . . . .
H18A H 0.529247 0.451247 0.823108 0.086 Uiso 1 1 calc R U . . .
H18B H 0.547597 0.383364 0.811917 0.086 Uiso 1 1 calc R U . . .
H18C H 0.492356 0.404056 0.872712 0.086 Uiso 1 1 calc R U . . .
C15 C 0.37443(19) 0.52212(13) 0.65976(16) 0.0492(7) Uani 1 1 d . . . . .
H15A H 0.352024 0.525992 0.703754 0.074 Uiso 1 1 calc R U . . .
H15B H 0.331455 0.503744 0.632130 0.074 Uiso 1 1 calc R U . . .
H15C H 0.388399 0.560802 0.642680 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2458(2) 0.27428(16) 0.48767(15) 0.0562(8) Uani 1 1 d . . . . .
H28 H 0.218740 0.294001 0.452920 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6314(2) 0.41652(13) 0.52267(16) 0.0494(8) Uani 1 1 d . . . . .
H5 H 0.618937 0.424687 0.478657 0.059 Uiso 1 1 calc R U . . .
C13 C 0.45559(18) 0.48393(12) 0.66089(15) 0.0427(7) Uani 1 1 d . . . . .
H13 H 0.472740 0.478245 0.614781 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3567(2) 0.45000(15) 0.81202(16) 0.0564(8) Uani 1 1 d . . . . .
H17A H 0.342442 0.440213 0.856832 0.085 Uiso 1 1 calc R U . . .
H17B H 0.305471 0.447344 0.785199 0.085 Uiso 1 1 calc R U . . .
H17C H 0.379307 0.489794 0.810168 0.085 Uiso 1 1 calc R U . . .
C24 C 0.0949(2) 0.35494(15) 0.78841(18) 0.0570(9) Uani 1 1 d . . . . .
H24 H 0.087542 0.374821 0.828296 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7106(2) 0.42967(13) 0.54657(18) 0.0544(8) Uani 1 1 d . . . . .
H4 H 0.751475 0.448343 0.519825 0.065 Uiso 1 1 calc R U . . .
C31 C 0.3252(2) 0.21685(14) 0.58915(15) 0.0535(8) Uani 1 1 d . . . . .
H31 H 0.352665 0.197001 0.623632 0.064 Uiso 1 1 calc R U . . .
C14 C 0.5292(2) 0.51640(14) 0.69366(18) 0.0575(9) Uani 1 1 d . . . . .
H14A H 0.537971 0.554040 0.672238 0.086 Uiso 1 1 calc R U . . .
H14B H 0.581289 0.493046 0.690355 0.086 Uiso 1 1 calc R U . . .
H14C H 0.515534 0.522865 0.739302 0.086 Uiso 1 1 calc R U . . .
C23 C 0.0248(2) 0.33774(16) 0.7532(2) 0.0618(10) Uani 1 1 d . . . . .
H23 H -0.030809 0.346124 0.768546 0.074 Uiso 1 1 calc R U . . .
C9 C 0.7731(2) 0.32746(17) 0.7138(2) 0.0695(10) Uani 1 1 d . . . . .
H9A H 0.755904 0.294254 0.687016 0.104 Uiso 1 1 calc R U . . .
H9B H 0.787676 0.313712 0.757263 0.104 Uiso 1 1 calc R U . . .
H9C H 0.822736 0.346480 0.694384 0.104 Uiso 1 1 calc R U . . .
C29 C 0.2790(3) 0.21944(18) 0.47871(18) 0.0735(11) Uani 1 1 d . . . . .
H29 H 0.274378 0.201225 0.437630 0.088 Uiso 1 1 calc R U . . .
C30 C 0.3192(3) 0.19042(17) 0.52881(17) 0.0720(11) Uani 1 1 d . . . . .
H30 H 0.342489 0.152698 0.522032 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4989(2) 0.31325(17) 0.4960(2) 0.0701(10) Uani 1 1 d . . . . .
H11A H 0.539489 0.318736 0.460560 0.105 Uiso 1 1 calc R U . . .
H11B H 0.444545 0.299438 0.478602 0.105 Uiso 1 1 calc R U . . .
H11C H 0.521456 0.284400 0.526483 0.105 Uiso 1 1 calc R U . . .
C8 C 0.7258(3) 0.42203(18) 0.7610(2) 0.0755(11) Uani 1 1 d . . . . .
H8A H 0.774053 0.442436 0.741256 0.113 Uiso 1 1 calc R U . . .
H8B H 0.742585 0.407257 0.803628 0.113 Uiso 1 1 calc R U . . .
H8C H 0.677990 0.449082 0.765864 0.113 Uiso 1 1 calc R U . . .
C12 C 0.4454(3) 0.4150(2) 0.4849(2) 0.0866(13) Uani 1 1 d . . . . .
H12A H 0.434725 0.451632 0.507962 0.130 Uiso 1 1 calc R U . . .
H12B H 0.391465 0.399497 0.468431 0.130 Uiso 1 1 calc R U . . .
H12C H 0.484151 0.422273 0.448683 0.130 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
Pd1 P1 2.3508(7) . ?
Pd1 P1 2.3508(7) 3_556 ?
Pd1 Ga1 2.3861(5) . ?
Pd1 Ga1 2.3862(5) 3_556 ?
Ga1 N1 1.859(2) . ?
Ga1 Cl1 2.1939(8) . ?
Ga1 Ga1 2.8564(7) 3_556 ?
P1 C26 1.828(3) . ?
P1 C20 1.847(3) . ?
P1 C19 1.852(3) . ?
Si1 N1 1.752(2) . ?
Si1 C13 1.889(3) . ?
Si1 C16 1.900(3) . ?
Si1 C19 1.912(3) . ?
N1 C1 1.445(3) . ?
C1 C6 1.409(4) . ?
C1 C2 1.417(4) . ?
C26 C31 1.382(4) . ?
C26 C27 1.399(4) . ?
C6 C5 1.410(4) . ?
C6 C10 1.521(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.525(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.389(4) . ?
C20 C21 1.393(4) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C21 C22 1.401(4) . ?
C21 H21 0.9500 . ?
C25 C24 1.398(4) . ?
C25 H25 0.9500 . ?
C16 C18 1.535(4) . ?
C16 C17 1.542(4) . ?
C16 H16 1.0000 . ?
C10 C12 1.522(4) . ?
C10 C11 1.525(5) . ?
C10 H10 1.0000 . ?
C22 C23 1.365(5) . ?
C22 H22 0.9500 . ?
C7 C8 1.522(5) . ?
C7 C9 1.537(5) . ?
C7 H7 1.0000 . ?
C3 C4 1.379(5) . ?
C3 H3 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 C13 1.547(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 C29 1.374(5) . ?
C28 H28 0.9500 . ?
C5 C4 1.373(5) . ?
C5 H5 0.9500 . ?
C13 C14 1.534(4) . ?
C13 H13 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 C23 1.379(5) . ?
C24 H24 0.9500 . ?
C4 H4 0.9500 . ?
C31 C30 1.391(4) . ?
C31 H31 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P1 109.57(4) . 3_556 ?
P1 Pd1 Ga1 88.69(2) . . ?
P1 Pd1 Ga1 161.23(2) 3_556 . ?
P1 Pd1 Ga1 161.23(2) . 3_556 ?
P1 Pd1 Ga1 88.69(2) 3_556 3_556 ?
Ga1 Pd1 Ga1 73.53(2) . 3_556 ?
N1 Ga1 Cl1 109.23(7) . . ?
N1 Ga1 Pd1 121.54(7) . . ?
Cl1 Ga1 Pd1 128.42(3) . . ?
N1 Ga1 Ga1 136.83(7) . 3_556 ?
Cl1 Ga1 Ga1 95.50(3) . 3_556 ?
Pd1 Ga1 Ga1 53.236(10) . 3_556 ?
C26 P1 C20 105.48(13) . . ?
C26 P1 C19 104.83(13) . . ?
C20 P1 C19 100.20(12) . . ?
C26 P1 Pd1 112.48(9) . . ?
C20 P1 Pd1 114.97(9) . . ?
C19 P1 Pd1 117.41(9) . . ?
N1 Si1 C13 109.53(12) . . ?
N1 Si1 C16 110.98(12) . . ?
C13 Si1 C16 114.25(14) . . ?
N1 Si1 C19 110.93(12) . . ?
C13 Si1 C19 107.79(12) . . ?
C16 Si1 C19 103.17(13) . . ?
C1 N1 Si1 122.05(17) . . ?
C1 N1 Ga1 121.39(17) . . ?
Si1 N1 Ga1 115.85(11) . . ?
C6 C1 C2 120.1(2) . . ?
C6 C1 N1 119.4(2) . . ?
C2 C1 N1 120.5(2) . . ?
C31 C26 C27 119.0(3) . . ?
C31 C26 P1 119.2(2) . . ?
C27 C26 P1 121.8(2) . . ?
C1 C6 C5 118.3(3) . . ?
C1 C6 C10 122.6(2) . . ?
C5 C6 C10 119.0(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 118.5(3) . . ?
C1 C2 C7 123.0(2) . . ?
P1 C19 Si1 119.06(14) . . ?
P1 C19 H19A 107.6 . . ?
Si1 C19 H19A 107.6 . . ?
P1 C19 H19B 107.6 . . ?
Si1 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
C25 C20 C21 118.9(3) . . ?
C25 C20 P1 116.7(2) . . ?
C21 C20 P1 124.4(2) . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C20 C25 C24 120.4(3) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C18 C16 C17 109.9(3) . . ?
C18 C16 Si1 116.8(2) . . ?
C17 C16 Si1 113.6(2) . . ?
C18 C16 H16 105.1 . . ?
C17 C16 H16 105.1 . . ?
Si1 C16 H16 105.1 . . ?
C6 C10 C12 114.6(3) . . ?
C6 C10 C11 110.1(2) . . ?
C12 C10 C11 109.8(3) . . ?
C6 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C8 C7 C2 113.1(3) . . ?
C8 C7 C9 109.1(3) . . ?
C2 C7 C9 111.0(3) . . ?
C8 C7 H7 107.8 . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
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 . . ?
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 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C14 C13 C15 110.7(2) . . ?
C14 C13 Si1 112.9(2) . . ?
C15 C13 Si1 113.6(2) . . ?
C14 C13 H13 106.4 . . ?
C15 C13 H13 106.4 . . ?
Si1 C13 H13 106.4 . . ?
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 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C26 C31 C30 120.5(3) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
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 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
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 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.062


####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2266421'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H86 Cl2 Ga2 N2 Ni P2 Si2, C9 H20'
_chemical_formula_sum            'C71 H106 Cl2 Ga2 N2 Ni P2 Si2'
_chemical_formula_weight         1374.74

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.629(3)
_cell_length_b                   22.820(5)
_cell_length_c                   20.425(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7285(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            26641
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.606
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7142
_reflns_number_gt                4198
_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       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7142
_refine_ls_number_parameters     357
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.50053(3) 0.21739(2) 0.19278(2) 0.02476(14) Uani 1 1 d . . . . .
Ni1 Ni 0.38303(4) 0.250000 0.250000 0.02338(19) Uani 1 2 d S T P . .
P3 P 0.30125(7) 0.19732(5) 0.18438(5) 0.0264(3) Uani 1 1 d . . . . .
Si1 Si 0.43821(8) 0.09111(5) 0.19807(6) 0.0282(3) Uani 1 1 d . . . . .
Cl1 Cl 0.59820(8) 0.26954(5) 0.14207(6) 0.0463(3) Uani 1 1 d . . . . .
N1 N 0.5192(2) 0.13866(16) 0.17274(16) 0.0265(8) Uani 1 1 d . . . . .
C1 C 0.5854(3) 0.12015(19) 0.1286(2) 0.0280(10) Uani 1 1 d . . . . .
C27 C 0.1185(3) 0.2037(2) 0.1772(2) 0.0383(12) Uani 1 1 d . . . . .
H27 H 0.125156 0.224433 0.137179 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3305(3) 0.11963(19) 0.1685(2) 0.0291(10) Uani 1 1 d . . . . .
H19A H 0.327826 0.113286 0.120641 0.035 Uiso 1 1 calc R U . . .
H19B H 0.285611 0.094755 0.188462 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1895(3) 0.1863(2) 0.2123(2) 0.0310(11) Uani 1 1 d . . . . .
C13 C 0.4557(3) 0.01607(19) 0.1619(2) 0.0335(11) Uani 1 1 d . . . . .
H13 H 0.471656 0.022106 0.115006 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2922(3) 0.2294(2) 0.1025(2) 0.0318(11) Uani 1 1 d . . . . .
C6 C 0.5659(3) 0.11049(19) 0.0617(2) 0.0317(11) Uani 1 1 d . . . . .
C21 C 0.2503(3) 0.2005(2) 0.0511(2) 0.0361(12) Uani 1 1 d . . . . .
H21 H 0.227082 0.162558 0.057971 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1786(3) 0.1572(2) 0.2712(2) 0.0409(12) Uani 1 1 d . . . . .
H31 H 0.227391 0.146261 0.296081 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5305(3) -0.0171(2) 0.1940(3) 0.0479(13) Uani 1 1 d . . . . .
H14A H 0.516909 -0.024908 0.240039 0.072 Uiso 1 1 calc R U . . .
H14B H 0.582492 0.006825 0.191424 0.072 Uiso 1 1 calc R U . . .
H14C H 0.539754 -0.054237 0.171051 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6290(3) 0.0850(2) 0.0211(2) 0.0412(13) Uani 1 1 d . . . . .
H5 H 0.616579 0.077583 -0.023694 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3740(3) -0.0219(2) 0.1621(2) 0.0436(13) Uani 1 1 d . . . . .
H15A H 0.386009 -0.059661 0.141128 0.065 Uiso 1 1 calc R U . . .
H15B H 0.328523 -0.001695 0.138021 0.065 Uiso 1 1 calc R U . . .
H15C H 0.355483 -0.028597 0.207374 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7286(3) 0.0844(2) 0.1087(3) 0.0435(13) Uani 1 1 d . . . . .
H3 H 0.784419 0.075554 0.124297 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4823(3) 0.1315(2) 0.0308(2) 0.0378(12) Uani 1 1 d . . . . .
H10 H 0.441861 0.140662 0.067312 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6997(3) 0.1295(2) 0.2178(2) 0.0429(13) Uani 1 1 d . . . . .
H7 H 0.650416 0.149098 0.240150 0.052 Uiso 1 1 calc R U . . .
C28 C 0.0364(3) 0.1907(2) 0.2008(3) 0.0500(14) Uani 1 1 d . . . . .
H28 H -0.012475 0.202772 0.176718 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6701(3) 0.11060(19) 0.1509(2) 0.0328(11) Uani 1 1 d . . . . .
C29 C 0.0264(3) 0.1609(2) 0.2579(3) 0.0536(16) Uani 1 1 d . . . . .
H29 H -0.029436 0.151622 0.272937 0.064 Uiso 1 1 calc R U . . .
C30 C 0.0976(3) 0.1439(2) 0.2946(3) 0.0502(14) Uani 1 1 d . . . . .
H30 H 0.090670 0.123487 0.334772 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5092(3) 0.0848(2) 0.3306(2) 0.0509(14) Uani 1 1 d . . . . .
H18A H 0.496771 0.090733 0.377181 0.076 Uiso 1 1 calc R U . . .
H18B H 0.551457 0.113735 0.316130 0.076 Uiso 1 1 calc R U . . .
H18C H 0.532010 0.045244 0.323995 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3583(4) 0.0504(2) 0.3171(2) 0.0525(15) Uani 1 1 d . . . . .
H17A H 0.378454 0.009848 0.313180 0.079 Uiso 1 1 calc R U . . .
H17B H 0.305644 0.055208 0.291582 0.079 Uiso 1 1 calc R U . . .
H17C H 0.346842 0.059322 0.363164 0.079 Uiso 1 1 calc R U . . .
C22 C 0.2426(3) 0.2269(2) -0.0096(2) 0.0471(14) Uani 1 1 d . . . . .
H22 H 0.213210 0.207369 -0.043941 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4270(3) 0.0921(2) 0.2909(2) 0.0361(12) Uani 1 1 d . . . . .
H16 H 0.405763 0.132292 0.301750 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3266(3) 0.2841(2) 0.0902(2) 0.0433(13) Uani 1 1 d . . . . .
H25 H 0.355467 0.304334 0.124369 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7080(3) 0.0710(2) 0.0457(3) 0.0448(13) Uani 1 1 d . . . . .
H4 H 0.748702 0.051761 0.018594 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4977(4) 0.1882(3) -0.0070(3) 0.0605(16) Uani 1 1 d . . . . .
H12A H 0.521812 0.217802 0.022518 0.091 Uiso 1 1 calc R U . . .
H12B H 0.443349 0.202511 -0.024833 0.091 Uiso 1 1 calc R U . . .
H12C H 0.537816 0.180849 -0.042937 0.091 Uiso 1 1 calc R U . . .
C23 C 0.2774(4) 0.2813(3) -0.0202(3) 0.0568(15) Uani 1 1 d . . . . .
H23 H 0.272077 0.299217 -0.061993 0.068 Uiso 1 1 calc R U . . .
C8 C 0.7296(4) 0.0785(3) 0.2618(3) 0.0627(17) Uani 1 1 d . . . . .
H8A H 0.684567 0.048657 0.263994 0.094 Uiso 1 1 calc R U . . .
H8B H 0.741627 0.093215 0.305877 0.094 Uiso 1 1 calc R U . . .
H8C H 0.781644 0.061099 0.243317 0.094 Uiso 1 1 calc R U . . .
C24 C 0.3197(4) 0.3101(3) 0.0291(2) 0.0566(16) Uani 1 1 d . . . . .
H24 H 0.344148 0.347605 0.021346 0.068 Uiso 1 1 calc R U . . .
C9 C 0.7724(3) 0.1744(3) 0.2125(3) 0.0652(17) Uani 1 1 d . . . . .
H9A H 0.821086 0.156607 0.189618 0.098 Uiso 1 1 calc R U . . .
H9B H 0.790206 0.186513 0.256431 0.098 Uiso 1 1 calc R U . . .
H9C H 0.752491 0.208650 0.187917 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4392(4) 0.0856(3) -0.0128(3) 0.084(2) Uani 1 1 d . . . . .
H11A H 0.476544 0.076603 -0.050016 0.126 Uiso 1 1 calc R U . . .
H11B H 0.384623 0.101040 -0.028898 0.126 Uiso 1 1 calc R U . . .
H11C H 0.428944 0.049887 0.012603 0.126 Uiso 1 1 calc R U . . .
C35 C 0.6429(7) 0.0657(6) 0.4961(9) 0.396(13) Uiso 1 1 d D . . . .
H35A H 0.686802 0.076899 0.528798 0.475 Uiso 1 1 calc R U . . .
H35B H 0.649319 0.092274 0.458085 0.475 Uiso 1 1 calc R U . . .
C36 C 0.6602(11) 0.0037(6) 0.4739(13) 0.65(3) Uiso 1 1 d D . . . .
H36A H 0.616726 -0.008341 0.441332 0.783 Uiso 1 1 calc R U . . .
H36B H 0.656537 -0.023328 0.511750 0.783 Uiso 1 1 calc R U . . .
C37 C 0.750000 0.000000 0.4432(15) 0.57(3) Uiso 1 2 d DS . P . .
H37A H 0.752988 0.034483 0.413898 0.678 Uiso 0.5 1 calc R U P . .
H37B H 0.747011 -0.034487 0.413903 0.678 Uiso 0.5 1 calc R U P . .
C34 C 0.5556(10) 0.0751(7) 0.5258(10) 0.417(13) Uiso 1 1 d D . . . .
H34A H 0.551092 0.053134 0.567440 0.501 Uiso 1 1 calc R U . . .
H34B H 0.511048 0.060215 0.495574 0.501 Uiso 1 1 calc R U . . .
C33 C 0.5412(10) 0.1409(7) 0.5386(9) 0.366(11) Uiso 1 1 d D . . . .
H33A H 0.582857 0.154853 0.570869 0.549 Uiso 1 1 calc R U . . .
H33B H 0.483140 0.147052 0.555355 0.549 Uiso 1 1 calc R U . . .
H33C H 0.548440 0.162728 0.497604 0.549 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
Ga1 N1 1.866(4) . ?
Ga1 Cl1 2.1953(12) . ?
Ga1 Ni1 2.3005(8) . ?
Ga1 Ga1 2.7712(10) 3 ?
Ni1 P3 2.2081(12) . ?
Ni1 P3 2.2081(12) 3 ?
P3 C20 1.830(4) . ?
P3 C26 1.855(4) . ?
P3 C19 1.859(4) . ?
Si1 N1 1.746(4) . ?
Si1 C13 1.885(4) . ?
Si1 C19 1.903(4) . ?
Si1 C16 1.905(4) . ?
N1 C1 1.436(5) . ?
C1 C2 1.417(6) . ?
C1 C6 1.418(6) . ?
C27 C26 1.380(6) . ?
C27 C28 1.401(7) . ?
C26 C31 1.385(6) . ?
C13 C14 1.539(6) . ?
C13 C15 1.544(6) . ?
C20 C25 1.383(6) . ?
C20 C21 1.402(6) . ?
C6 C5 1.414(6) . ?
C6 C10 1.527(6) . ?
C21 C22 1.383(6) . ?
C31 C30 1.386(6) . ?
C5 C4 1.372(7) . ?
C3 C4 1.361(7) . ?
C3 C2 1.392(6) . ?
C10 C12 1.527(7) . ?
C10 C11 1.530(7) . ?
C7 C2 1.506(7) . ?
C7 C9 1.534(7) . ?
C7 C8 1.543(7) . ?
C28 C29 1.358(7) . ?
C29 C30 1.397(7) . ?
C18 C16 1.528(7) . ?
C17 C16 1.531(6) . ?
C22 C23 1.373(7) . ?
C25 C24 1.387(6) . ?
C23 C24 1.372(7) . ?
C35 C34 1.509(5) . ?
C35 C36 1.512(5) . ?
C36 C37 1.539(5) . ?
C34 C33 1.541(5) . ?

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
N1 Ga1 Cl1 108.04(11) . . ?
N1 Ga1 Ni1 123.23(10) . . ?
Cl1 Ga1 Ni1 128.27(4) . . ?
N1 Ga1 Ga1 134.61(11) . 3 ?
Cl1 Ga1 Ga1 96.13(4) . 3 ?
Ni1 Ga1 Ga1 52.965(17) . 3 ?
P3 Ni1 P3 109.26(7) . 3 ?
P3 Ni1 Ga1 88.71(3) . . ?
P3 Ni1 Ga1 161.20(4) 3 . ?
P3 Ni1 Ga1 161.19(4) . 3 ?
P3 Ni1 Ga1 88.72(3) 3 3 ?
Ga1 Ni1 Ga1 74.07(3) . 3 ?
C20 P3 C26 105.2(2) . . ?
C20 P3 C19 104.0(2) . . ?
C26 P3 C19 99.0(2) . . ?
C20 P3 Ni1 112.43(15) . . ?
C26 P3 Ni1 115.61(14) . . ?
C19 P3 Ni1 118.84(14) . . ?
N1 Si1 C13 110.09(19) . . ?
N1 Si1 C19 109.58(18) . . ?
C13 Si1 C19 108.35(19) . . ?
N1 Si1 C16 110.78(19) . . ?
C13 Si1 C16 114.5(2) . . ?
C19 Si1 C16 103.3(2) . . ?
C1 N1 Si1 121.7(3) . . ?
C1 N1 Ga1 122.3(3) . . ?
Si1 N1 Ga1 114.82(18) . . ?
C2 C1 C6 119.2(4) . . ?
C2 C1 N1 121.1(4) . . ?
C6 C1 N1 119.7(4) . . ?
C26 C27 C28 119.7(5) . . ?
P3 C19 Si1 119.2(2) . . ?
C27 C26 C31 119.4(4) . . ?
C27 C26 P3 124.0(4) . . ?
C31 C26 P3 116.6(3) . . ?
C14 C13 C15 110.6(4) . . ?
C14 C13 Si1 112.9(3) . . ?
C15 C13 Si1 112.9(3) . . ?
C25 C20 C21 118.0(4) . . ?
C25 C20 P3 119.8(3) . . ?
C21 C20 P3 122.2(4) . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C10 118.9(4) . . ?
C1 C6 C10 122.2(4) . . ?
C22 C21 C20 120.5(5) . . ?
C26 C31 C30 121.1(5) . . ?
C4 C5 C6 120.6(5) . . ?
C4 C3 C2 121.8(5) . . ?
C12 C10 C6 109.9(4) . . ?
C12 C10 C11 110.8(4) . . ?
C6 C10 C11 113.7(4) . . ?
C2 C7 C9 110.7(4) . . ?
C2 C7 C8 113.8(4) . . ?
C9 C7 C8 108.7(4) . . ?
C29 C28 C27 120.4(5) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 118.9(4) . . ?
C1 C2 C7 122.3(4) . . ?
C28 C29 C30 120.5(5) . . ?
C31 C30 C29 118.8(5) . . ?
C23 C22 C21 120.0(5) . . ?
C18 C16 C17 109.7(4) . . ?
C18 C16 Si1 116.7(3) . . ?
C17 C16 Si1 113.9(3) . . ?
C20 C25 C24 121.3(5) . . ?
C3 C4 C5 120.5(5) . . ?
C24 C23 C22 120.6(5) . . ?
C23 C24 C25 119.5(5) . . ?
C34 C35 C36 114.5(5) . . ?
C35 C36 C37 109.6(5) . . ?
C36 C37 C36 132(3) . 2_655 ?
C35 C34 C33 109.7(5) . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.085


####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2266424'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H98 Ga2 N2 Ni2 P2 Si2'
_chemical_formula_sum            'C70 H98 Ga2 N2 Ni2 P2 Si2'
_chemical_formula_weight         1342.48

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.060(5)
_cell_length_b                   15.840(3)
_cell_length_c                   39.860(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.50(3)
_cell_angle_gamma                90
_cell_volume                     15171(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            53768
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14835
_reflns_number_gt                11103
_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       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;           
;
loop_

_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 -0.153 0.250 721 83 '4(C4 H8 O)'
2 0.500 0.347 0.250 721 83 '4(C4 H8 O)'
3 1.000 0.153 0.750 721 83 '4(C4 H8 O)'
4 0.500 -0.347 0.750 721 83 '4(C4 H8 O)'
5 0.860 0.021 0.047 12 0 ' '
6 0.140 0.021 0.453 12 0 ' '
7 0.425 0.131 0.613 7 0 ' '
8 0.575 0.131 0.887 7 0 ' '
9 0.419 0.167 0.540 15 0 ' '
10 0.581 0.167 0.960 15 0 ' '
11 0.919 0.332 0.040 15 0 ' '
12 0.081 0.333 0.460 15 0 ' '
13 0.925 0.369 0.113 7 0 ' '
14 0.075 0.369 0.387 7 0 ' '
15 0.360 0.479 0.547 12 0 ' '
16 0.640 0.479 0.953 12 0 ' '
17 0.360 0.521 0.047 12 0 ' '
18 0.640 0.521 0.453 12 0 ' '
19 0.925 0.631 0.613 7 0 ' '
20 0.075 0.631 0.887 7 0 ' '
21 0.919 0.667 0.540 15 0 ' '
22 0.081 0.667 0.960 15 0 ' '
23 0.419 0.832 0.040 15 0 ' '
24 0.581 0.833 0.460 15 0 ' '
25 0.425 0.869 0.113 7 0 ' '
26 0.575 0.869 0.387 7 0 ' '
27 0.860 0.979 0.547 12 0 ' '
28 0.140 0.979 0.953 12 0 ' '
_platon_squeeze_details          
;
The unit cell contains 16 tetrahydrofuran molecules (i.e. 2 per asymmetric unit) which have been treated
as a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14835
_refine_ls_number_parameters     737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.62144(2) 0.31669(2) 0.60795(2) 0.02798(8) Uani 1 1 d . . . . .
Ga2 Ga 0.73260(2) 0.55771(2) 0.62735(2) 0.02692(8) Uani 1 1 d . . . . .
Ni1 Ni 0.66877(2) 0.44904(2) 0.60690(2) 0.02487(9) Uani 1 1 d . . . . .
Ni2 Ni 0.56910(2) 0.42507(2) 0.61466(2) 0.02656(9) Uani 1 1 d . . . . .
P2 P 0.62316(3) 0.52985(4) 0.63380(2) 0.02541(15) Uani 1 1 d . . . . .
P1 P 0.71364(3) 0.37572(4) 0.57818(2) 0.02561(15) Uani 1 1 d . . . . .
Si2 Si 0.64483(3) 0.68279(5) 0.58938(2) 0.02669(16) Uani 1 1 d . . . . .
Si1 Si 0.71784(3) 0.18555(5) 0.61511(2) 0.02908(17) Uani 1 1 d . . . . .
N1 N 0.64864(9) 0.20514(14) 0.61254(5) 0.0291(5) Uani 1 1 d . . . . .
N2 N 0.71475(9) 0.67038(13) 0.61081(5) 0.0279(5) Uani 1 1 d . . . . .
C26 C 0.67144(11) 0.33877(17) 0.53508(6) 0.0289(6) Uani 1 1 d . . . . .
C57 C 0.80811(12) 0.54837(18) 0.66127(7) 0.0360(7) Uani 1 1 d . . . . .
C1 C 0.60619(11) 0.14147(17) 0.61035(7) 0.0301(6) Uani 1 1 d . . . . .
C37 C 0.78154(11) 0.78046(17) 0.60480(7) 0.0298(6) Uani 1 1 d . . . . .
C21 C 0.76611(12) 0.44972(17) 0.53025(7) 0.0335(6) Uani 1 1 d . . . . .
H21 H 0.732008 0.441279 0.512574 0.040 Uiso 1 1 calc R U . . .
C27 C 0.62445(11) 0.38565(18) 0.51819(7) 0.0331(6) Uani 1 1 d . . . . .
H27 H 0.612240 0.429827 0.530348 0.040 Uiso 1 1 calc R U . . .
C47 C 0.62315(11) 0.61227(17) 0.54931(6) 0.0281(6) Uani 1 1 d . . . . .
H47 H 0.624691 0.553429 0.558634 0.034 Uiso 1 1 calc R U . . .
C20 C 0.77084(11) 0.42577(16) 0.56452(7) 0.0288(6) Uani 1 1 d . . . . .
C50 C 0.60457(11) 0.63925(16) 0.61959(6) 0.0285(6) Uani 1 1 d . . . . .
H50A H 0.611537 0.675822 0.640533 0.034 Uiso 1 1 calc R U . . .
H50B H 0.564264 0.641730 0.607333 0.034 Uiso 1 1 calc R U . . .
C10 C 0.57653(11) 0.15235(18) 0.54270(7) 0.0338(6) Uani 1 1 d . . . . .
H10 H 0.611741 0.185875 0.547877 0.041 Uiso 1 1 calc R U . . .
C6 C 0.57091(11) 0.11800(17) 0.57712(7) 0.0327(6) Uani 1 1 d . . . . .
C33 C 0.76058(11) 0.76462(18) 0.66060(7) 0.0329(6) Uani 1 1 d . . . . .
C32 C 0.75189(11) 0.73924(16) 0.62537(7) 0.0286(6) Uani 1 1 d . . . . .
C51 C 0.64679(11) 0.53252(18) 0.68165(6) 0.0301(6) Uani 1 1 d . . . . .
C63 C 0.50026(12) 0.4862(2) 0.58256(8) 0.0406(7) Uani 1 1 d . . . . .
H63 H 0.508824 0.527625 0.565879 0.049 Uiso 1 1 calc R U . . .
C2 C 0.59741(12) 0.10523(18) 0.64070(8) 0.0366(7) Uani 1 1 d . . . . .
C31 C 0.68764(12) 0.27221(18) 0.51722(7) 0.0350(6) Uani 1 1 d . . . . .
H31 H 0.719612 0.239735 0.528420 0.042 Uiso 1 1 calc R U . . .
C49 C 0.66041(12) 0.61169(19) 0.52507(7) 0.0364(7) Uani 1 1 d . . . . .
H49A H 0.646669 0.569671 0.506581 0.055 Uiso 1 1 calc R U . . .
H49B H 0.698540 0.597357 0.538496 0.055 Uiso 1 1 calc R U . . .
H49C H 0.660016 0.667658 0.514525 0.055 Uiso 1 1 calc R U . . .
C16 C 0.76321(12) 0.16855(19) 0.66162(7) 0.0386(7) Uani 1 1 d . . . . .
H16 H 0.746875 0.120531 0.671672 0.046 Uiso 1 1 calc R U . . .
C34 C 0.79994(13) 0.82822(18) 0.67423(7) 0.0390(7) Uani 1 1 d . . . . .
H34 H 0.806184 0.845112 0.697898 0.047 Uiso 1 1 calc R U . . .
C56 C 0.68237(12) 0.46850(19) 0.69936(7) 0.0382(7) Uani 1 1 d . . . . .
H56 H 0.696624 0.428466 0.686372 0.046 Uiso 1 1 calc R U . . .
C38 C 0.72900(13) 0.72794(18) 0.68434(7) 0.0370(7) Uani 1 1 d . . . . .
H38 H 0.707429 0.678261 0.672088 0.044 Uiso 1 1 calc R U . . .
C25 C 0.82107(11) 0.44113(18) 0.59012(7) 0.0350(6) Uani 1 1 d . . . . .
H25 H 0.824749 0.426640 0.613796 0.042 Uiso 1 1 calc R U . . .
C19 C 0.75039(11) 0.28282(17) 0.60066(7) 0.0298(6) Uani 1 1 d . . . . .
H19A H 0.777551 0.304580 0.622070 0.036 Uiso 1 1 calc R U . . .
H19B H 0.772583 0.261359 0.585515 0.036 Uiso 1 1 calc R U . . .
C13 C 0.72303(12) 0.09259(18) 0.58652(8) 0.0384(7) Uani 1 1 d . . . . .
H13 H 0.692715 0.100447 0.564202 0.046 Uiso 1 1 calc R U . . .
C66 C 0.52599(13) 0.4207(2) 0.65191(7) 0.0414(7) Uani 1 1 d . . . . .
H66 H 0.548713 0.434523 0.676248 0.050 Uiso 1 1 calc R U . . .
C41 C 0.77398(12) 0.75578(17) 0.56673(7) 0.0328(6) Uani 1 1 d . . . . .
H41 H 0.735659 0.731958 0.557399 0.039 Uiso 1 1 calc R U . . .
C48 C 0.56248(12) 0.6255(2) 0.52762(7) 0.0398(7) Uani 1 1 d . . . . .
H48A H 0.560053 0.675222 0.512627 0.060 Uiso 1 1 calc R U . . .
H48B H 0.539188 0.634114 0.543352 0.060 Uiso 1 1 calc R U . . .
H48C H 0.549472 0.575642 0.513040 0.060 Uiso 1 1 calc R U . . .
C44 C 0.62492(13) 0.79810(18) 0.58021(8) 0.0375(7) Uani 1 1 d . . . . .
H44 H 0.652075 0.831932 0.598505 0.045 Uiso 1 1 calc R U . . .
C5 C 0.52826(12) 0.06047(19) 0.57527(9) 0.0426(7) Uani 1 1 d . . . . .
H5 H 0.504560 0.045133 0.552957 0.051 Uiso 1 1 calc R U . . .
C70 C 0.49725(11) 0.4032(2) 0.57167(7) 0.0411(7) Uani 1 1 d . . . . .
H70 H 0.504880 0.393705 0.548662 0.049 Uiso 1 1 calc R U . . .
C35 C 0.82950(12) 0.86650(18) 0.65443(8) 0.0393(7) Uani 1 1 d . . . . .
H35 H 0.856364 0.908589 0.664325 0.047 Uiso 1 1 calc R U . . .
C7 C 0.63401(13) 0.1230(2) 0.67780(7) 0.0433(7) Uani 1 1 d . . . . .
H7 H 0.661470 0.167853 0.676602 0.052 Uiso 1 1 calc R U . . .
C36 C 0.81969(12) 0.84302(18) 0.61982(7) 0.0362(7) Uani 1 1 d . . . . .
H36 H 0.839601 0.870451 0.605905 0.043 Uiso 1 1 calc R U . . .
C15 C 0.77727(13) 0.0830(2) 0.57590(9) 0.0459(8) Uani 1 1 d . . . . .
H15A H 0.808757 0.076771 0.596952 0.069 Uiso 1 1 calc R U . . .
H15B H 0.782822 0.133282 0.562941 0.069 Uiso 1 1 calc R U . . .
H15C H 0.774714 0.033008 0.561068 0.069 Uiso 1 1 calc R U . . .
C22 C 0.81098(13) 0.48591(18) 0.52176(8) 0.0393(7) Uani 1 1 d . . . . .
H22 H 0.807423 0.501754 0.498241 0.047 Uiso 1 1 calc R U . . .
C30 C 0.65709(13) 0.2532(2) 0.48302(7) 0.0405(7) Uani 1 1 d . . . . .
H30 H 0.667470 0.206565 0.471260 0.049 Uiso 1 1 calc R U . . .
C39 C 0.76700(15) 0.6970(2) 0.71943(7) 0.0486(8) Uani 1 1 d . . . . .
H39A H 0.795398 0.659162 0.715240 0.073 Uiso 1 1 calc R U . . .
H39B H 0.744802 0.666478 0.732153 0.073 Uiso 1 1 calc R U . . .
H39C H 0.785112 0.745467 0.733334 0.073 Uiso 1 1 calc R U . . .
C67 C 0.53210(13) 0.3384(2) 0.64130(8) 0.0431(8) Uani 1 1 d . . . . .
H67 H 0.558850 0.302781 0.659072 0.052 Uiso 1 1 calc R U . . .
C69 C 0.45945(13) 0.3380(2) 0.58126(9) 0.0475(8) Uani 1 1 d . . . . .
H69A H 0.447535 0.296939 0.561846 0.057 Uiso 1 1 calc R U . . .
H69B H 0.425690 0.366905 0.583649 0.057 Uiso 1 1 calc R U . . .
C3 C 0.55390(13) 0.0478(2) 0.63696(9) 0.0467(8) Uani 1 1 d . . . . .
H3 H 0.547854 0.023425 0.657353 0.056 Uiso 1 1 calc R U . . .
C62 C 0.81846(14) 0.4854(2) 0.68652(8) 0.0523(9) Uani 1 1 d . . . . .
H62 H 0.789554 0.446977 0.686961 0.063 Uiso 1 1 calc R U . . .
C18 C 0.82335(13) 0.1443(2) 0.66336(8) 0.0509(9) Uani 1 1 d . . . . .
H18A H 0.838868 0.186377 0.650736 0.076 Uiso 1 1 calc R U . . .
H18B H 0.823621 0.088708 0.652602 0.076 Uiso 1 1 calc R U . . .
H18C H 0.845896 0.142270 0.687862 0.076 Uiso 1 1 calc R U . . .
C28 C 0.59535(13) 0.3682(2) 0.48370(8) 0.0446(8) Uani 1 1 d . . . . .
H28 H 0.564137 0.401800 0.472106 0.054 Uiso 1 1 calc R U . . .
C64 C 0.46778(13) 0.5221(2) 0.60608(10) 0.0533(9) Uani 1 1 d . . . . .
H64A H 0.428135 0.526617 0.592484 0.064 Uiso 1 1 calc R U . . .
H64B H 0.481466 0.579936 0.613154 0.064 Uiso 1 1 calc R U . . .
C29 C 0.61171(13) 0.3022(2) 0.46619(8) 0.0470(8) Uani 1 1 d . . . . .
H29 H 0.591750 0.290397 0.442589 0.056 Uiso 1 1 calc R U . . .
C52 C 0.62575(13) 0.5884(2) 0.70158(7) 0.0410(7) Uani 1 1 d . . . . .
H52 H 0.601366 0.632262 0.690331 0.049 Uiso 1 1 calc R U . . .
C58 C 0.85237(13) 0.6017(2) 0.66062(9) 0.0482(8) Uani 1 1 d . . . . .
H58 H 0.846682 0.644754 0.643374 0.058 Uiso 1 1 calc R U . . .
C55 C 0.69706(14) 0.4627(2) 0.73549(8) 0.0491(8) Uani 1 1 d . . . . .
H55 H 0.722037 0.419820 0.747072 0.059 Uiso 1 1 calc R U . . .
C54 C 0.67569(15) 0.5188(2) 0.75479(7) 0.0490(8) Uani 1 1 d . . . . .
H54 H 0.685638 0.514455 0.779567 0.059 Uiso 1 1 calc R U . . .
C24 C 0.86552(13) 0.4773(2) 0.58121(9) 0.0448(8) Uani 1 1 d . . . . .
H24 H 0.899514 0.487101 0.598806 0.054 Uiso 1 1 calc R U . . .
C43 C 0.77893(14) 0.8306(2) 0.54349(8) 0.0439(8) Uani 1 1 d . . . . .
H43A H 0.756569 0.877802 0.547901 0.066 Uiso 1 1 calc R U . . .
H43B H 0.765421 0.813893 0.518848 0.066 Uiso 1 1 calc R U . . .
H43C H 0.817986 0.847959 0.548839 0.066 Uiso 1 1 calc R U . . .
C65 C 0.47182(13) 0.4700(2) 0.63917(9) 0.0496(8) Uani 1 1 d . . . . .
H65A H 0.468378 0.508397 0.658042 0.060 Uiso 1 1 calc R U . . .
H65B H 0.440228 0.429935 0.634331 0.060 Uiso 1 1 calc R U . . .
C46 C 0.62854(14) 0.8306(2) 0.54457(8) 0.0466(8) Uani 1 1 d . . . . .
H46A H 0.602160 0.799413 0.525787 0.070 Uiso 1 1 calc R U . . .
H46B H 0.666393 0.822183 0.542805 0.070 Uiso 1 1 calc R U . . .
H46C H 0.619381 0.890856 0.542414 0.070 Uiso 1 1 calc R U . . .
C12 C 0.52827(13) 0.2115(2) 0.52560(8) 0.0492(8) Uani 1 1 d . . . . .
H12A H 0.493094 0.180382 0.520748 0.074 Uiso 1 1 calc R U . . .
H12B H 0.533062 0.233418 0.503652 0.074 Uiso 1 1 calc R U . . .
H12C H 0.527718 0.258574 0.541448 0.074 Uiso 1 1 calc R U . . .
C68 C 0.48634(13) 0.2897(2) 0.61512(9) 0.0504(8) Uani 1 1 d . . . . .
H68A H 0.457097 0.274800 0.626360 0.060 Uiso 1 1 calc R U . . .
H68B H 0.502172 0.236411 0.609179 0.060 Uiso 1 1 calc R U . . .
C23 C 0.86085(13) 0.4992(2) 0.54718(8) 0.0438(8) Uani 1 1 d . . . . .
H23 H 0.891598 0.523208 0.541132 0.053 Uiso 1 1 calc R U . . .
C8 C 0.66622(14) 0.0433(2) 0.69381(9) 0.0542(9) Uani 1 1 d . . . . .
H8A H 0.640068 0.000586 0.697416 0.081 Uiso 1 1 calc R U . . .
H8B H 0.692854 0.057393 0.716318 0.081 Uiso 1 1 calc R U . . .
H8C H 0.686282 0.020937 0.677911 0.081 Uiso 1 1 calc R U . . .
C4 C 0.51933(13) 0.0252(2) 0.60462(9) 0.0496(8) Uani 1 1 d . . . . .
H4 H 0.489957 -0.014083 0.602740 0.060 Uiso 1 1 calc R U . . .
C17 C 0.76375(14) 0.2462(2) 0.68500(8) 0.0522(9) Uani 1 1 d . . . . .
H17A H 0.777814 0.229821 0.709650 0.078 Uiso 1 1 calc R U . . .
H17B H 0.725854 0.268406 0.680479 0.078 Uiso 1 1 calc R U . . .
H17C H 0.787916 0.289858 0.679742 0.078 Uiso 1 1 calc R U . . .
C11 C 0.57995(14) 0.0828(2) 0.51682(8) 0.0484(8) Uani 1 1 d . . . . .
H11A H 0.608756 0.042063 0.528352 0.073 Uiso 1 1 calc R U . . .
H11B H 0.589342 0.107787 0.496729 0.073 Uiso 1 1 calc R U . . .
H11C H 0.543962 0.053993 0.508790 0.073 Uiso 1 1 calc R U . . .
C42 C 0.81517(14) 0.6865(2) 0.56457(8) 0.0481(8) Uani 1 1 d . . . . .
H42A H 0.853246 0.707357 0.574399 0.072 Uiso 1 1 calc R U . . .
H42B H 0.809541 0.670637 0.540045 0.072 Uiso 1 1 calc R U . . .
H42C H 0.809182 0.637169 0.577863 0.072 Uiso 1 1 calc R U . . .
C40 C 0.68727(14) 0.7924(2) 0.69043(8) 0.0481(8) Uani 1 1 d . . . . .
H40A H 0.707318 0.841776 0.702546 0.072 Uiso 1 1 calc R U . . .
H40B H 0.665643 0.766811 0.704765 0.072 Uiso 1 1 calc R U . . .
H40C H 0.662113 0.809811 0.667866 0.072 Uiso 1 1 calc R U . . .
C14 C 0.71017(14) 0.00872(19) 0.60220(10) 0.0503(8) Uani 1 1 d . . . . .
H14A H 0.708244 -0.036975 0.585325 0.075 Uiso 1 1 calc R U . . .
H14B H 0.674421 0.013300 0.607519 0.075 Uiso 1 1 calc R U . . .
H14C H 0.739655 -0.003510 0.623745 0.075 Uiso 1 1 calc R U . . .
C53 C 0.63995(15) 0.5808(2) 0.73787(7) 0.0481(8) Uani 1 1 d . . . . .
H53 H 0.624696 0.618994 0.751038 0.058 Uiso 1 1 calc R U . . .
C9 C 0.60040(16) 0.1534(2) 0.70200(9) 0.0593(10) Uani 1 1 d . . . . .
H9A H 0.575482 0.108162 0.705053 0.089 Uiso 1 1 calc R U . . .
H9B H 0.578353 0.202862 0.691683 0.089 Uiso 1 1 calc R U . . .
H9C H 0.625817 0.168532 0.724799 0.089 Uiso 1 1 calc R U . . .
C59 C 0.90423(14) 0.5930(3) 0.68460(11) 0.0660(11) Uani 1 1 d . . . . .
H59 H 0.933928 0.629211 0.683569 0.079 Uiso 1 1 calc R U . . .
C45 C 0.56716(17) 0.8179(2) 0.58386(11) 0.0645(11) Uani 1 1 d . . . . .
H45A H 0.558734 0.877739 0.578793 0.097 Uiso 1 1 calc R U . . .
H45B H 0.566349 0.805372 0.607790 0.097 Uiso 1 1 calc R U . . .
H45C H 0.539351 0.783197 0.567340 0.097 Uiso 1 1 calc R U . . .
C61 C 0.87002(17) 0.4771(3) 0.71118(10) 0.0770(13) Uani 1 1 d . . . . .
H61 H 0.875919 0.434593 0.728663 0.092 Uiso 1 1 calc R U . . .
C60 C 0.91250(17) 0.5312(3) 0.71001(11) 0.0822(14) Uani 1 1 d . . . . .
H60 H 0.947809 0.526019 0.726838 0.099 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
Ga1 N1 1.884(2) . ?
Ga1 Ni2 2.2224(6) . ?
Ga1 Ni1 2.4149(6) . ?
Ga2 N2 1.911(2) . ?
Ga2 C57 1.994(3) . ?
Ga2 Ni1 2.3336(6) . ?
Ni1 P1 2.1575(9) . ?
Ni1 P2 2.1887(8) . ?
Ni1 Ni2 2.6302(7) . ?
Ni2 C63 2.073(3) . ?
Ni2 C66 2.070(3) . ?
Ni2 C67 2.105(3) . ?
Ni2 C70 2.132(3) . ?
Ni2 P2 2.1413(8) . ?
P2 C51 1.830(3) . ?
P2 C50 1.841(3) . ?
P1 C19 1.830(3) . ?
P1 C26 1.839(3) . ?
P1 C20 1.850(3) . ?
Si2 N2 1.729(2) . ?
Si2 C47 1.898(3) . ?
Si2 C44 1.901(3) . ?
Si2 C50 1.906(3) . ?
Si1 N1 1.736(2) . ?
Si1 C13 1.889(3) . ?
Si1 C19 1.907(3) . ?
Si1 C16 1.899(3) . ?
N1 C1 1.450(3) . ?
N2 C32 1.444(3) . ?
C26 C27 1.393(4) . ?
C26 C31 1.395(4) . ?
C57 C62 1.388(4) . ?
C57 C58 1.400(4) . ?
C1 C2 1.412(4) . ?
C1 C6 1.417(4) . ?
C37 C36 1.389(4) . ?
C37 C32 1.413(4) . ?
C37 C41 1.526(4) . ?
C21 C22 1.387(4) . ?
C21 C20 1.390(4) . ?
C21 H21 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C47 C49 1.523(4) . ?
C47 C48 1.535(4) . ?
C47 H47 1.0000 . ?
C20 C25 1.398(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C10 C12 1.528(4) . ?
C10 C6 1.519(4) . ?
C10 C11 1.528(4) . ?
C10 H10 1.0000 . ?
C6 C5 1.390(4) . ?
C33 C34 1.407(4) . ?
C33 C32 1.417(4) . ?
C33 C38 1.511(4) . ?
C51 C52 1.389(4) . ?
C51 C56 1.401(4) . ?
C63 C70 1.380(4) . ?
C63 C64 1.516(5) . ?
C63 H63 1.0000 . ?
C2 C3 1.395(4) . ?
C2 C7 1.529(4) . ?
C31 C30 1.394(4) . ?
C31 H31 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C16 C18 1.538(4) . ?
C16 C17 1.541(4) . ?
C16 H16 1.0000 . ?
C34 C35 1.368(4) . ?
C34 H34 0.9500 . ?
C56 C55 1.385(4) . ?
C56 H56 0.9500 . ?
C38 C40 1.529(4) . ?
C38 C39 1.532(4) . ?
C38 H38 1.0000 . ?
C25 C24 1.386(4) . ?
C25 H25 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C13 C15 1.541(4) . ?
C13 C14 1.541(4) . ?
C13 H13 1.0000 . ?
C66 C67 1.392(4) . ?
C66 C65 1.523(5) . ?
C66 H66 1.0000 . ?
C41 C42 1.525(4) . ?
C41 C43 1.531(4) . ?
C41 H41 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 C45 1.528(5) . ?
C44 C46 1.538(4) . ?
C44 H44 1.0000 . ?
C5 C4 1.371(5) . ?
C5 H5 0.9500 . ?
C70 C69 1.521(4) . ?
C70 H70 1.0000 . ?
C35 C36 1.382(4) . ?
C35 H35 0.9500 . ?
C7 C9 1.527(5) . ?
C7 C8 1.537(4) . ?
C7 H7 1.0000 . ?
C36 H36 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C30 C29 1.383(4) . ?
C30 H30 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C67 C68 1.523(4) . ?
C67 H67 1.0000 . ?
C69 C68 1.531(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C62 C61 1.390(5) . ?
C62 H62 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C64 C65 1.535(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C29 H29 0.9500 . ?
C52 C53 1.393(4) . ?
C52 H52 0.9500 . ?
C58 C59 1.384(4) . ?
C58 H58 0.9500 . ?
C55 C54 1.378(5) . ?
C55 H55 0.9500 . ?
C54 C53 1.370(5) . ?
C54 H54 0.9500 . ?
C24 C23 1.372(4) . ?
C24 H24 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C23 H23 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C53 H53 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C59 C60 1.381(6) . ?
C59 H59 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C61 C60 1.378(6) . ?
C61 H61 0.9500 . ?
C60 H60 0.9500 . ?

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
N1 Ga1 Ni2 157.29(7) . . ?
N1 Ga1 Ni1 130.54(7) . . ?
Ni2 Ga1 Ni1 68.96(2) . . ?
N2 Ga2 C57 112.78(11) . . ?
N2 Ga2 Ni1 119.89(7) . . ?
C57 Ga2 Ni1 127.32(9) . . ?
P1 Ni1 P2 176.46(3) . . ?
P1 Ni1 Ga2 99.99(3) . . ?
P2 Ni1 Ga2 78.41(3) . . ?
P1 Ni1 Ga1 82.79(3) . . ?
P2 Ni1 Ga1 99.90(3) . . ?
Ga2 Ni1 Ga1 157.772(18) . . ?
P1 Ni1 Ni2 129.81(3) . . ?
P2 Ni1 Ni2 51.78(2) . . ?
Ga2 Ni1 Ni2 130.17(2) . . ?
Ga1 Ni1 Ni2 52.058(13) . . ?
C63 Ni2 C66 86.91(13) . . ?
C63 Ni2 C67 101.97(13) . . ?
C66 Ni2 C67 38.93(12) . . ?
C63 Ni2 C70 38.29(12) . . ?
C66 Ni2 C70 94.43(12) . . ?
C67 Ni2 C70 84.66(12) . . ?
C63 Ni2 P2 100.91(10) . . ?
C66 Ni2 P2 100.19(9) . . ?
C67 Ni2 P2 130.59(9) . . ?
C70 Ni2 P2 135.79(9) . . ?
C63 Ni2 Ga1 134.64(9) . . ?
C66 Ni2 Ga1 120.42(9) . . ?
C67 Ni2 Ga1 85.21(10) . . ?
C70 Ni2 Ga1 99.80(9) . . ?
P2 Ni2 Ga1 107.83(3) . . ?
C63 Ni2 Ni1 120.77(9) . . ?
C66 Ni2 Ni1 142.71(9) . . ?
C67 Ni2 Ni1 136.27(9) . . ?
C70 Ni2 Ni1 122.84(9) . . ?
P2 Ni2 Ni1 53.42(2) . . ?
Ga1 Ni2 Ni1 58.977(17) . . ?
C51 P2 C50 106.11(12) . . ?
C51 P2 Ni2 111.95(9) . . ?
C50 P2 Ni2 122.73(9) . . ?
C51 P2 Ni1 117.69(10) . . ?
C50 P2 Ni1 121.43(9) . . ?
Ni2 P2 Ni1 74.80(3) . . ?
C19 P1 C26 106.11(12) . . ?
C19 P1 C20 99.47(12) . . ?
C26 P1 C20 98.59(12) . . ?
C19 P1 Ni1 116.03(9) . . ?
C26 P1 Ni1 114.77(9) . . ?
C20 P1 Ni1 119.32(9) . . ?
N2 Si2 C47 110.90(12) . . ?
N2 Si2 C44 112.21(12) . . ?
C47 Si2 C44 114.02(12) . . ?
N2 Si2 C50 106.90(11) . . ?
C47 Si2 C50 104.02(12) . . ?
C44 Si2 C50 108.17(13) . . ?
N1 Si1 C13 110.03(12) . . ?
N1 Si1 C19 110.10(11) . . ?
C13 Si1 C19 109.80(13) . . ?
N1 Si1 C16 113.22(13) . . ?
C13 Si1 C16 110.72(13) . . ?
C19 Si1 C16 102.73(13) . . ?
C1 N1 Si1 125.64(18) . . ?
C1 N1 Ga1 114.03(17) . . ?
Si1 N1 Ga1 120.08(12) . . ?
C32 N2 Si2 124.04(17) . . ?
C32 N2 Ga2 120.38(16) . . ?
Si2 N2 Ga2 112.44(11) . . ?
C27 C26 C31 119.0(2) . . ?
C27 C26 P1 117.7(2) . . ?
C31 C26 P1 122.9(2) . . ?
C62 C57 C58 117.5(3) . . ?
C62 C57 Ga2 119.4(2) . . ?
C58 C57 Ga2 123.1(2) . . ?
C2 C1 C6 119.1(3) . . ?
C2 C1 N1 121.4(2) . . ?
C6 C1 N1 119.4(2) . . ?
C36 C37 C32 119.4(2) . . ?
C36 C37 C41 119.2(2) . . ?
C32 C37 C41 121.4(2) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C49 C47 C48 109.3(2) . . ?
C49 C47 Si2 117.19(19) . . ?
C48 C47 Si2 113.2(2) . . ?
C49 C47 H47 105.3 . . ?
C48 C47 H47 105.3 . . ?
Si2 C47 H47 105.3 . . ?
C21 C20 C25 118.5(3) . . ?
C21 C20 P1 123.3(2) . . ?
C25 C20 P1 118.2(2) . . ?
P2 C50 Si2 113.68(14) . . ?
P2 C50 H50A 108.8 . . ?
Si2 C50 H50A 108.8 . . ?
P2 C50 H50B 108.8 . . ?
Si2 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C12 C10 C6 111.0(2) . . ?
C12 C10 C11 109.3(2) . . ?
C6 C10 C11 112.9(2) . . ?
C12 C10 H10 107.9 . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C10 117.0(2) . . ?
C1 C6 C10 123.8(2) . . ?
C34 C33 C32 118.6(3) . . ?
C34 C33 C38 117.9(2) . . ?
C32 C33 C38 123.4(2) . . ?
C37 C32 C33 119.1(2) . . ?
C37 C32 N2 120.1(2) . . ?
C33 C32 N2 120.8(2) . . ?
C52 C51 C56 117.6(2) . . ?
C52 C51 P2 123.2(2) . . ?
C56 C51 P2 118.6(2) . . ?
C70 C63 C64 124.1(3) . . ?
C70 C63 Ni2 73.18(17) . . ?
C64 C63 Ni2 107.0(2) . . ?
C70 C63 H63 114.8 . . ?
C64 C63 H63 114.8 . . ?
Ni2 C63 H63 114.8 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 117.3(3) . . ?
C1 C2 C7 123.9(3) . . ?
C30 C31 C26 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C18 C16 C17 109.4(3) . . ?
C18 C16 Si1 112.8(2) . . ?
C17 C16 Si1 112.2(2) . . ?
C18 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
Si1 C16 H16 107.4 . . ?
C35 C34 C33 122.0(3) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C55 C56 C51 121.0(3) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C33 C38 C40 110.2(2) . . ?
C33 C38 C39 113.2(3) . . ?
C40 C38 C39 110.2(2) . . ?
C33 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.8 . . ?
P1 C19 Si1 126.77(15) . . ?
P1 C19 H19A 105.6 . . ?
Si1 C19 H19A 105.6 . . ?
P1 C19 H19B 105.6 . . ?
Si1 C19 H19B 105.6 . . ?
H19A C19 H19B 106.1 . . ?
C15 C13 C14 109.2(3) . . ?
C15 C13 Si1 117.3(2) . . ?
C14 C13 Si1 111.7(2) . . ?
C15 C13 H13 105.9 . . ?
C14 C13 H13 105.9 . . ?
Si1 C13 H13 105.9 . . ?
C67 C66 C65 122.9(3) . . ?
C67 C66 Ni2 71.87(18) . . ?
C65 C66 Ni2 109.9(2) . . ?
C67 C66 H66 114.8 . . ?
C65 C66 H66 114.8 . . ?
Ni2 C66 H66 114.8 . . ?
C37 C41 C42 110.2(2) . . ?
C37 C41 C43 113.3(2) . . ?
C42 C41 C43 110.5(3) . . ?
C37 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
C43 C41 H41 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C44 C46 109.0(3) . . ?
C45 C44 Si2 112.5(2) . . ?
C46 C44 Si2 114.7(2) . . ?
C45 C44 H44 106.7 . . ?
C46 C44 H44 106.7 . . ?
Si2 C44 H44 106.7 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C63 C70 C69 123.4(3) . . ?
C63 C70 Ni2 68.52(15) . . ?
C69 C70 Ni2 110.63(19) . . ?
C63 C70 H70 115.1 . . ?
C69 C70 H70 115.1 . . ?
Ni2 C70 H70 115.1 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C9 C7 C2 112.5(3) . . ?
C9 C7 C8 108.4(3) . . ?
C2 C7 C8 110.5(3) . . ?
C9 C7 H7 108.5 . . ?
C2 C7 H7 108.5 . . ?
C8 C7 H7 108.5 . . ?
C35 C36 C37 121.9(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
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 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C66 C67 C68 123.8(3) . . ?
C66 C67 Ni2 69.20(17) . . ?
C68 C67 Ni2 109.8(2) . . ?
C66 C67 H67 115.0 . . ?
C68 C67 H67 115.0 . . ?
Ni2 C67 H67 115.0 . . ?
C70 C69 C68 114.3(2) . . ?
C70 C69 H69A 108.7 . . ?
C68 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
C68 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C57 C62 C61 121.7(4) . . ?
C57 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
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 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C63 C64 C65 114.4(3) . . ?
C63 C64 H64A 108.7 . . ?
C65 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
C65 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C51 C52 C53 120.8(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C59 C58 C57 121.4(3) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C53 C54 C55 119.3(3) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C66 C65 C64 113.4(3) . . ?
C66 C65 H65A 108.9 . . ?
C64 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
C64 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C67 C68 C69 114.1(3) . . ?
C67 C68 H68A 108.7 . . ?
C69 C68 H68A 108.7 . . ?
C67 C68 H68B 108.7 . . ?
C69 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
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 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
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 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
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 . . ?
C60 C59 C58 119.6(4) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C60 C61 C62 119.3(4) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C59 C60 C61 120.6(3) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.072


