# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1427005'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H58 Al2 N2 P2 Si2'
_chemical_formula_sum            'C38 H58 Al2 N2 P2 Si2'
_chemical_formula_weight         714.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   15.2590(7)
_cell_length_b                   52.666(2)
_cell_length_c                   10.2673(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8251.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7027
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.782
_cell_measurement_theta_min      2.422
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.7144.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.056
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13414
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.148
_diffrn_reflns_theta_min         2.422
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                3767
_reflns_number_total             4460
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1540 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+5.9698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C19(H19), C15(H15), C9(H9), C18(H18), C11(H11), C17(H17),
 C16(H16), C10(H10)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C5(H5A,
 H5B,H5C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H H 0.6542(19) 0.0006(5) -0.137(3) 0.012(8) Uiso 1 1 d . . . . .
P1 P 0.49708(5) 0.03289(2) 0.02959(8) 0.01764(19) Uani 1 1 d . . . . .
Al1 Al 0.59664(5) 0.00057(2) -0.02185(9) 0.0160(2) Uani 1 1 d . . . . .
Si1 Si 0.48156(5) 0.06464(2) -0.10983(8) 0.0179(2) Uani 1 1 d . . . . .
N1 N 0.68975(16) 0.00100(5) 0.1164(2) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.7373(2) -0.02369(6) 0.1125(3) 0.0249(8) Uani 1 1 d . . . . .
H2A H 0.7821 -0.0239 0.1809 0.037 Uiso 1 1 calc GR . . . .
H2B H 0.7654 -0.0258 0.0273 0.037 Uiso 1 1 calc GR . . . .
H2C H 0.6958 -0.0376 0.1269 0.037 Uiso 1 1 calc GR . . . .
C3 C 0.7534(2) 0.02198(7) 0.0920(4) 0.0245(8) Uani 1 1 d . . . . .
H3A H 0.7230 0.0383 0.0977 0.037 Uiso 1 1 calc GR . . . .
H3B H 0.7788 0.0200 0.0049 0.037 Uiso 1 1 calc GR . . . .
H3C H 0.8001 0.0213 0.1573 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.5152(2) 0.03628(6) -0.3461(3) 0.0216(7) Uani 1 1 d . . . . .
H13 H 0.5422 0.0240 -0.2916 0.026 Uiso 1 1 calc R . . . .
C12 C 0.5184(2) 0.03313(6) -0.4805(4) 0.0253(8) Uani 1 1 d . . . . .
H12 H 0.5482 0.0189 -0.5161 0.030 Uiso 1 1 calc R . . . .
C6 C 0.6600(2) 0.07265(6) -0.1585(3) 0.0270(8) Uani 1 1 d . . . . .
H6A H 0.6480 0.0704 -0.2515 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.6685 0.0560 -0.1176 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.7132 0.0829 -0.1476 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.4732(2) 0.05700(6) -0.2893(3) 0.0197(7) Uani 1 1 d . . . . .
C14 C 0.3750(2) 0.08072(6) -0.0646(3) 0.0198(7) Uani 1 1 d . . . . .
C19 C 0.2971(2) 0.07382(6) -0.1249(4) 0.0297(8) Uani 1 1 d . . . . .
H19 H 0.2988 0.0618 -0.1936 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3681(2) 0.09858(7) 0.0353(4) 0.0300(8) Uani 1 1 d . . . . .
H15 H 0.4197 0.1040 0.0790 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4328(2) 0.07415(6) -0.3750(3) 0.0270(8) Uani 1 1 d . . . . .
H9 H 0.4030 0.0884 -0.3399 0.032 Uiso 1 1 calc R . . . .
C4 C 0.5818(2) 0.08631(6) -0.0933(3) 0.0250(8) Uani 1 1 d . . . . .
C18 C 0.2168(2) 0.08393(7) -0.0883(4) 0.0329(9) Uani 1 1 d . . . . .
H18 H 0.1649 0.0788 -0.1320 0.039 Uiso 1 1 calc R . . . .
C1 C 0.6513(2) 0.00450(6) 0.2472(3) 0.0248(8) Uani 1 1 d . . . . .
H1A H 0.6981 0.0047 0.3125 0.037 Uiso 1 1 calc GR . . . .
H1B H 0.6109 -0.0095 0.2659 0.037 Uiso 1 1 calc GR . . . .
H1C H 0.6192 0.0206 0.2501 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.4788(2) 0.05051(7) -0.5632(3) 0.0292(9) Uani 1 1 d . . . . .
H11 H 0.4816 0.0484 -0.6550 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2123(2) 0.10126(7) 0.0106(4) 0.0322(9) Uani 1 1 d . . . . .
H17 H 0.1573 0.1081 0.0363 0.039 Uiso 1 1 calc R . . . .
C16 C 0.2879(2) 0.10869(8) 0.0727(4) 0.0364(9) Uani 1 1 d . . . . .
H16 H 0.2853 0.1208 0.1413 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6065(2) 0.09135(7) 0.0488(4) 0.0381(10) Uani 1 1 d . . . . .
H5A H 0.6624 0.1005 0.0522 0.057 Uiso 1 1 calc GR . . . .
H5B H 0.6122 0.0752 0.0951 0.057 Uiso 1 1 calc GR . . . .
H5C H 0.5607 0.1016 0.0902 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.4350(2) 0.07097(7) -0.5086(3) 0.0327(9) Uani 1 1 d . . . . .
H10 H 0.4063 0.0829 -0.5634 0.039 Uiso 1 1 calc R . . . .
C7 C 0.5673(2) 0.11161(6) -0.1641(4) 0.0399(10) Uani 1 1 d . . . . .
H7A H 0.6228 0.1209 -0.1689 0.060 Uiso 1 1 calc GR . . . .
H7B H 0.5242 0.1218 -0.1163 0.060 Uiso 1 1 calc GR . . . .
H7C H 0.5456 0.1083 -0.2524 0.060 Uiso 1 1 calc GR . . . .


_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
P1 Al1 2.3306(12) 2_655 ?
P1 Al1 2.3418(12) . ?
P1 Si1 2.2139(12) . ?
Al1 H 1.47(3) . ?
Al1 P1 2.3305(12) 2_655 ?
Al1 Al1 2.9500(17) 2_655 ?
Al1 N1 2.008(3) . ?
Si1 C8 1.890(3) . ?
Si1 C14 1.891(3) . ?
Si1 C4 1.916(3) . ?
N1 C2 1.490(4) . ?
N1 C3 1.492(4) . ?
N1 C1 1.478(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.391(5) . ?
C13 C8 1.393(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C4 1.546(4) . ?
C8 C9 1.403(4) . ?
C14 C19 1.389(4) . ?
C14 C15 1.396(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C4 C5 1.531(5) . ?
C4 C7 1.534(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.367(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.376(5) . ?
C16 H16 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H10 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
Al1 P1 Al1 78.30(4) 2_655 . ?
Si1 P1 Al1 118.20(5) . . ?
Si1 P1 Al1 111.04(5) . 2_655 ?
P1 Al1 H 124.5(10) . . ?
P1 Al1 H 123.3(10) 2_655 . ?
P1 Al1 P1 95.77(4) 2_655 . ?
P1 Al1 Al1 51.02(3) 2_655 2_655 ?
P1 Al1 Al1 50.68(3) . 2_655 ?
Al1 Al1 H 126.6(11) 2_655 . ?
N1 Al1 H 98.4(11) . . ?
N1 Al1 P1 106.40(8) . 2_655 ?
N1 Al1 P1 106.94(8) . . ?
N1 Al1 Al1 135.03(8) . 2_655 ?
C8 Si1 P1 118.47(11) . . ?
C8 Si1 C14 106.06(14) . . ?
C8 Si1 C4 105.47(15) . . ?
C14 Si1 P1 105.75(10) . . ?
C14 Si1 C4 113.45(15) . . ?
C4 Si1 P1 107.90(11) . . ?
C2 N1 Al1 108.45(19) . . ?
C2 N1 C3 108.9(2) . . ?
C3 N1 Al1 110.49(19) . . ?
C1 N1 Al1 111.27(19) . . ?
C1 N1 C2 109.1(2) . . ?
C1 N1 C3 108.6(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C8 121.7(3) . . ?
C8 C13 H13 119.2 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
C13 C8 Si1 123.0(3) . . ?
C13 C8 C9 116.3(3) . . ?
C9 C8 Si1 120.2(2) . . ?
C19 C14 Si1 120.7(2) . . ?
C19 C14 C15 116.0(3) . . ?
C15 C14 Si1 123.2(2) . . ?
C14 C19 H19 118.8 . . ?
C18 C19 C14 122.3(3) . . ?
C18 C19 H19 118.8 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.0 . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 H9 118.9 . . ?
C6 C4 Si1 107.5(2) . . ?
C5 C4 Si1 112.6(2) . . ?
C5 C4 C6 107.6(3) . . ?
C5 C4 C7 109.7(3) . . ?
C7 C4 Si1 111.1(2) . . ?
C7 C4 C6 108.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Si1 C8 C13 -31.4(3) . . . . ?
P1 Si1 C8 C9 156.9(2) . . . . ?
P1 Si1 C14 C19 -93.0(3) . . . . ?
P1 Si1 C14 C15 82.4(3) . . . . ?
Si1 C8 C9 C10 171.6(3) . . . . ?
Si1 C14 C19 C18 175.5(3) . . . . ?
Si1 C14 C15 C16 -175.2(3) . . . . ?
C13 C12 C11 C10 -0.6(5) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
C12 C13 C8 Si1 -170.6(2) . . . . ?
C12 C13 C8 C9 1.4(5) . . . . ?
C12 C11 C10 C9 1.4(5) . . . . ?
C8 Si1 C14 C19 33.6(3) . . . . ?
C8 Si1 C14 C15 -151.0(3) . . . . ?
C8 C13 C12 C11 -0.8(5) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C14 Si1 C8 C13 -150.0(3) . . . . ?
C14 Si1 C8 C9 38.4(3) . . . . ?
C14 C19 C18 C17 -0.2(6) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C19 C14 C15 C16 0.4(5) . . . . ?
C19 C18 C17 C16 0.4(5) . . . . ?
C15 C14 C19 C18 -0.2(5) . . . . ?
C4 Si1 C8 C13 89.4(3) . . . . ?
C4 Si1 C8 C9 -82.3(3) . . . . ?
C4 Si1 C14 C19 148.9(3) . . . . ?
C4 Si1 C14 C15 -35.7(3) . . . . ?
C18 C17 C16 C15 -0.2(6) . . . . ?

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

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1427006'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H58 Ga2 N2 P2 Si2'
_chemical_formula_sum            'C38 H58 Ga2 N2 P2 Si2'
_chemical_formula_weight         800.42
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   15.355(3)
_cell_length_b                   52.413(9)
_cell_length_c                   10.2974(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8287(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction.'
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.103
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_min         2.652
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3944
_reflns_number_total             4585
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+19.2350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0650
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.985(14) 0.015(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Uiso: H1(0.0005)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C11(H11), C10(H10), C17(H17), C9(H9), C15(H15), C19(H19),
 C18(H18), C16(H16)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C2(H2A,H2B,H2C), C3(H3A,
 H3B,H3C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.40340(2) 0.50080(2) 0.43973(4) 0.01137(11) Uani 1 1 d . . . . .
H1 H 0.345(2) 0.5008(7) 0.546(4) 0.000 Uiso 1 1 d . . . . .
P1 P 0.50370(8) 0.53269(2) 0.38320(10) 0.0137(2) Uani 1 1 d . . . . .
Si1 Si 0.51873(7) 0.56452(2) 0.52391(11) 0.0128(3) Uani 1 1 d . . . . .
N1 N 0.3077(2) 0.50122(7) 0.2943(3) 0.0142(8) Uani 1 1 d . . . . .
C8 C 0.6319(3) 0.59835(10) 0.3777(5) 0.0267(12) Uani 1 1 d . . . . .
H8 H 0.5807 0.6036 0.3333 0.032 Uiso 1 1 calc R . . . .
C1 C 0.2635(3) 0.47605(9) 0.2958(5) 0.0215(10) Uani 1 1 d . . . . .
H1A H 0.2372 0.4732 0.3813 0.032 Uiso 1 1 calc GR . . . .
H1B H 0.3061 0.4626 0.2780 0.032 Uiso 1 1 calc GR . . . .
H1C H 0.2180 0.4757 0.2292 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.3958(3) 0.59142(12) 0.3647(6) 0.0348(15) Uani 1 1 d . . . . .
H6A H 0.3889 0.5752 0.3188 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.4425 0.6013 0.3238 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.3412 0.6010 0.3606 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.4336(3) 0.61181(10) 0.5769(6) 0.0376(15) Uani 1 1 d . . . . .
H7A H 0.4769 0.6219 0.5296 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.4545 0.6085 0.6653 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.3785 0.6212 0.5807 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.5263(3) 0.55688(8) 0.7033(4) 0.0156(9) Uani 1 1 d . . . . .
C2 C 0.2432(3) 0.52172(9) 0.3202(5) 0.0220(10) Uani 1 1 d . . . . .
H2A H 0.2725 0.5383 0.3183 0.033 Uiso 1 1 calc GR . . . .
H2B H 0.2170 0.5191 0.4059 0.033 Uiso 1 1 calc GR . . . .
H2C H 0.1977 0.5213 0.2536 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.6251(3) 0.58063(9) 0.4781(4) 0.0159(10) Uani 1 1 d . . . . .
C3 C 0.3482(3) 0.50579(10) 0.1655(4) 0.0219(11) Uani 1 1 d . . . . .
H3A H 0.3895 0.4921 0.1463 0.033 Uiso 1 1 calc GR . . . .
H3B H 0.3790 0.5222 0.1666 0.033 Uiso 1 1 calc GR . . . .
H3C H 0.3028 0.5062 0.0986 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.7025(3) 0.57358(10) 0.5394(5) 0.0244(11) Uani 1 1 d . . . . .
H12 H 0.7005 0.5616 0.6087 0.029 Uiso 1 1 calc R . . . .
C11 C 0.7824(3) 0.58359(11) 0.5019(5) 0.0313(13) Uani 1 1 d . . . . .
H11 H 0.8341 0.5784 0.5451 0.038 Uiso 1 1 calc R . . . .
C10 C 0.7868(3) 0.60090(10) 0.4032(5) 0.0285(12) Uani 1 1 d . . . . .
H10 H 0.8415 0.6077 0.3774 0.034 Uiso 1 1 calc R . . . .
C17 C 0.5204(3) 0.55037(10) 0.9753(4) 0.0273(12) Uani 1 1 d . . . . .
H17 H 0.5174 0.5484 1.0669 0.033 Uiso 1 1 calc R . . . .
C9 C 0.7118(3) 0.60849(11) 0.3411(5) 0.0340(13) Uani 1 1 d . . . . .
H9 H 0.7147 0.6207 0.2730 0.041 Uiso 1 1 calc R . . . .
C4 C 0.4192(3) 0.58628(9) 0.5064(5) 0.0223(11) Uani 1 1 d . . . . .
C15 C 0.5671(3) 0.57402(9) 0.7885(5) 0.0241(11) Uani 1 1 d . . . . .
H15 H 0.5970 0.5883 0.7535 0.029 Uiso 1 1 calc R . . . .
C5 C 0.3406(3) 0.57285(9) 0.5706(5) 0.0242(11) Uani 1 1 d . . . . .
H5A H 0.3515 0.5709 0.6639 0.036 Uiso 1 1 calc GR . . . .
H5B H 0.3325 0.5560 0.5314 0.036 Uiso 1 1 calc GR . . . .
H5C H 0.2880 0.5831 0.5573 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.4839(3) 0.53608(8) 0.7591(4) 0.0177(10) Uani 1 1 d . . . . .
H19 H 0.4570 0.5238 0.7047 0.021 Uiso 1 1 calc R . . . .
C18 C 0.4803(3) 0.53305(10) 0.8941(5) 0.0262(12) Uani 1 1 d . . . . .
H18 H 0.4499 0.5189 0.9301 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5653(3) 0.57075(10) 0.9211(5) 0.0291(12) Uani 1 1 d . . . . .
H16 H 0.5948 0.5825 0.9758 0.035 Uiso 1 1 calc R . . . .


_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 Ga1 2.9678(9) 2_665 ?
Ga1 H1 1.42(4) . ?
Ga1 P1 2.3357(13) 2_665 ?
Ga1 P1 2.3463(12) . ?
Ga1 N1 2.098(3) . ?
P1 Ga1 2.3357(13) 2_665 ?
P1 Si1 2.2218(16) . ?
Si1 C14 1.893(5) . ?
Si1 C13 1.899(5) . ?
Si1 C4 1.915(5) . ?
N1 C1 1.484(6) . ?
N1 C2 1.486(6) . ?
N1 C3 1.484(5) . ?
C8 H8 0.9500 . ?
C8 C13 1.393(7) . ?
C8 C9 1.389(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C4 1.526(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C4 1.538(7) . ?
C14 C15 1.403(6) . ?
C14 C19 1.394(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C13 C12 1.396(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.388(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.364(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(7) . ?
C17 C16 1.388(7) . ?
C9 H9 0.9500 . ?
C4 C5 1.546(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.400(6) . ?
C18 H18 0.9500 . ?
C16 H16 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
Ga1 Ga1 H1 129.4(15) 2_665 . ?
P1 Ga1 Ga1 50.82(3) 2_665 2_665 ?
P1 Ga1 Ga1 50.50(3) . 2_665 ?
P1 Ga1 H1 127.6(16) . . ?
P1 Ga1 H1 125.4(16) 2_665 . ?
P1 Ga1 P1 94.17(5) 2_665 . ?
N1 Ga1 Ga1 134.44(9) . 2_665 ?
N1 Ga1 H1 96.1(15) . . ?
N1 Ga1 P1 104.93(11) . 2_665 ?
N1 Ga1 P1 105.96(10) . . ?
Ga1 P1 Ga1 78.67(4) 2_665 . ?
Si1 P1 Ga1 116.19(6) . . ?
Si1 P1 Ga1 109.78(6) . 2_665 ?
C14 Si1 P1 118.92(14) . . ?
C14 Si1 C13 106.48(19) . . ?
C14 Si1 C4 105.5(2) . . ?
C13 Si1 P1 105.13(14) . . ?
C13 Si1 C4 113.5(2) . . ?
C4 Si1 P1 107.62(17) . . ?
C1 N1 Ga1 107.6(3) . . ?
C1 N1 C2 109.6(4) . . ?
C1 N1 C3 110.2(4) . . ?
C2 N1 Ga1 110.2(3) . . ?
C3 N1 Ga1 110.3(3) . . ?
C3 N1 C2 108.9(4) . . ?
C13 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C9 C8 C13 121.5(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
C15 C14 Si1 120.1(3) . . ?
C19 C14 Si1 122.6(3) . . ?
C19 C14 C15 116.8(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C13 Si1 123.0(4) . . ?
C8 C13 C12 116.7(4) . . ?
C12 C13 Si1 120.1(4) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.7(5) . . ?
C11 C12 H12 119.1 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.7(5) . . ?
C9 C10 H10 120.1 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C6 C4 Si1 112.5(3) . . ?
C6 C4 C7 109.4(5) . . ?
C6 C4 C5 107.8(4) . . ?
C7 C4 Si1 111.0(3) . . ?
C7 C4 C5 107.8(4) . . ?
C5 C4 Si1 108.1(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.1(5) . . ?
C16 C15 H15 118.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C19 H19 119.4 . . ?
C14 C19 C18 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Si1 C14 C15 156.1(3) . . . . ?
P1 Si1 C14 C19 -31.7(4) . . . . ?
P1 Si1 C13 C8 81.6(4) . . . . ?
P1 Si1 C13 C12 -93.7(4) . . . . ?
Si1 C14 C15 C16 172.2(4) . . . . ?
Si1 C14 C19 C18 -170.6(3) . . . . ?
Si1 C13 C12 C11 175.2(4) . . . . ?
C8 C13 C12 C11 -0.4(7) . . . . ?
C14 Si1 C13 C8 -151.3(4) . . . . ?
C14 Si1 C13 C12 33.3(4) . . . . ?
C14 C15 C16 C17 -1.5(8) . . . . ?
C14 C19 C18 C17 -1.4(7) . . . . ?
C13 Si1 C14 C15 37.8(4) . . . . ?
C13 Si1 C14 C19 -150.0(4) . . . . ?
C13 C8 C9 C10 0.7(8) . . . . ?
C13 C12 C11 C10 0.4(8) . . . . ?
C12 C11 C10 C9 0.2(8) . . . . ?
C11 C10 C9 C8 -0.8(8) . . . . ?
C9 C8 C13 Si1 -175.6(4) . . . . ?
C9 C8 C13 C12 -0.2(7) . . . . ?
C4 Si1 C14 C15 -83.1(4) . . . . ?
C4 Si1 C14 C19 89.1(4) . . . . ?
C4 Si1 C13 C8 -35.7(5) . . . . ?
C4 Si1 C13 C12 149.0(4) . . . . ?
C15 C14 C19 C18 1.9(7) . . . . ?
C19 C14 C15 C16 -0.5(7) . . . . ?
C18 C17 C16 C15 2.1(8) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.985(14)
2 0.015(14)

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1427007'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H72 Al2 N4 P2 Si2'
_chemical_formula_sum            'C50 H72 Al2 N4 P2 Si2'
_chemical_formula_weight         901.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.8408(8)
_cell_length_b                   17.8369(8)
_cell_length_c                   29.8764(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10573.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.212
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.7399
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1085 before and 0.0598 after correction. The Ratio of minimum to maximum transmission is 0.9551. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.173
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            147162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.285
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7838
_reflns_number_total             9594
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+7.0034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C13(H13), C4(H4), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C2(H2), C11(H11), C12(H12), C24(H24), C48(H48), C41(H41), C3(H3),
 C40(H40), C47(H47), C43(H43), C49(H49), C44(H44), C42(H42), C46(H46), C28(H28),
  C34(H34), C26(H26), C25(H25), C32(H32), C27(H27), C30(H30), C33(H33), C31(H31)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C19(H19A,H19B,
 H19C), C18(H18A,H18B,H18C), C5(H5A,H5B,H5C), C20(H20A,H20B,H20C), C15(H15A,
 H15B,H15C), C21(H21A,H21B,H21C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C22(H22A,H22B,H22C), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.09697(2) 0.66028(2) 0.15990(2) 0.01380(10) Uani 1 1 d . . . . .
P2 P 0.09452(2) 0.67173(2) 0.04897(2) 0.01311(10) Uani 1 1 d . . . . .
Si2 Si 0.11815(2) 0.71678(2) -0.01805(2) 0.01182(10) Uani 1 1 d . . . . .
Al2 Al 0.17738(2) 0.64041(3) 0.10294(2) 0.01300(11) Uani 1 1 d . . . . .
Si1 Si 0.14257(2) 0.71085(3) 0.22005(2) 0.01530(10) Uani 1 1 d . . . . .
Al1 Al 0.06706(2) 0.75381(3) 0.10774(2) 0.01274(11) Uani 1 1 d . . . . .
N1 N -0.06805(7) 0.83929(8) 0.09850(5) 0.0194(3) Uani 1 1 d . . . . .
N2 N -0.08448(7) 0.72250(8) 0.11134(5) 0.0172(3) Uani 1 1 d . . . . .
N3 N 0.26111(7) 0.49478(7) 0.10927(5) 0.0170(3) Uani 1 1 d . . . . .
N4 N 0.15733(7) 0.47063(8) 0.09503(4) 0.0167(3) Uani 1 1 d . . . . .
C29 C 0.09547(9) 0.79952(10) 0.23621(5) 0.0214(4) Uani 1 1 d . . . . .
C10 C 0.20054(8) 0.52828(9) 0.10242(5) 0.0152(3) Uani 1 1 d . . . . .
C35 C 0.17526(8) 0.80318(9) -0.02064(5) 0.0144(3) Uani 1 1 d . . . . .
C45 C 0.03528(8) 0.74304(9) -0.04599(5) 0.0140(3) Uani 1 1 d . . . . .
C50 C -0.02423(8) 0.74364(9) -0.02098(6) 0.0186(4) Uani 1 1 d . . . . .
H50 H -0.0224 0.7306 0.0098 0.022 Uiso 1 1 calc R . . . .
C1 C -0.03502(8) 0.77385(9) 0.10610(5) 0.0140(3) Uani 1 1 d . . . . .
C39 C 0.16237(8) 0.63971(9) -0.05105(5) 0.0144(3) Uani 1 1 d . . . . .
C23 C 0.23493(8) 0.73580(10) 0.21507(5) 0.0206(4) Uani 1 1 d . . . . .
C37 C 0.18655(8) 0.82947(10) -0.06893(6) 0.0193(4) Uani 1 1 d . . . . .
H37A H 0.1997 0.7866 -0.0875 0.029 Uiso 1 1 calc GR . . . .
H37B H 0.2224 0.8673 -0.0695 0.029 Uiso 1 1 calc GR . . . .
H37C H 0.1448 0.8513 -0.0806 0.029 Uiso 1 1 calc GR . . . .
C2 C -0.13695(9) 0.82790(11) 0.09902(7) 0.0313(5) Uani 1 1 d . . . . .
H2 H -0.1708 0.8648 0.0945 0.038 Uiso 1 1 calc R . . . .
C36 C 0.14213(9) 0.86729(9) 0.00554(6) 0.0220(4) Uani 1 1 d . . . . .
H36A H 0.0995 0.8811 -0.0088 0.033 Uiso 1 1 calc GR . . . .
H36B H 0.1723 0.9108 0.0059 0.033 Uiso 1 1 calc GR . . . .
H36C H 0.1334 0.8510 0.0363 0.033 Uiso 1 1 calc GR . . . .
C16 C 0.12940(9) 0.64081(10) 0.26839(6) 0.0233(4) Uani 1 1 d . . . . .
C11 C 0.19074(9) 0.40291(10) 0.09664(6) 0.0224(4) Uani 1 1 d . . . . .
H11 H 0.1715 0.3547 0.0922 0.027 Uiso 1 1 calc R . . . .
C12 C 0.25558(9) 0.41788(10) 0.10558(6) 0.0236(4) Uani 1 1 d . . . . .
H12 H 0.2909 0.3824 0.1088 0.028 Uiso 1 1 calc R . . . .
C24 C 0.28569(9) 0.68202(11) 0.21841(7) 0.0326(5) Uani 1 1 d . . . . .
H24 H 0.2735 0.6312 0.2233 0.039 Uiso 1 1 calc R . . . .
C17 C 0.32499(8) 0.53406(10) 0.11947(6) 0.0205(4) Uani 1 1 d . . . . .
H17 H 0.3143 0.5881 0.1250 0.025 Uiso 1 1 calc R . . . .
C48 C -0.09025(9) 0.78160(9) -0.08444(6) 0.0221(4) Uani 1 1 d . . . . .
H48 H -0.1326 0.7934 -0.0975 0.027 Uiso 1 1 calc R . . . .
C13 C 0.08394(8) 0.47824(9) 0.08705(6) 0.0191(4) Uani 1 1 d . . . . .
H13 H 0.0720 0.5324 0.0902 0.023 Uiso 1 1 calc R . . . .
C41 C 0.23871(8) 0.53254(9) -0.05055(6) 0.0209(4) Uani 1 1 d . . . . .
H41 H 0.2655 0.4982 -0.0340 0.025 Uiso 1 1 calc R . . . .
C3 C -0.14690(9) 0.75505(11) 0.10709(7) 0.0290(4) Uani 1 1 d . . . . .
H3 H -0.1892 0.7304 0.1094 0.035 Uiso 1 1 calc R . . . .
C40 C 0.20312(8) 0.58821(9) -0.02832(6) 0.0188(4) Uani 1 1 d . . . . .
H40 H 0.2065 0.5915 0.0033 0.023 Uiso 1 1 calc R . . . .
C38 C 0.24357(8) 0.78412(10) 0.00031(6) 0.0209(4) Uani 1 1 d . . . . .
H38A H 0.2368 0.7667 0.0311 0.031 Uiso 1 1 calc GR . . . .
H38B H 0.2722 0.8289 0.0005 0.031 Uiso 1 1 calc GR . . . .
H38C H 0.2654 0.7445 -0.0172 0.031 Uiso 1 1 calc GR . . . .
C47 C -0.03215(9) 0.78317(10) -0.10992(6) 0.0232(4) Uani 1 1 d . . . . .
H47 H -0.0344 0.7970 -0.1406 0.028 Uiso 1 1 calc R . . . .
C43 C 0.19590(9) 0.57701(10) -0.11999(6) 0.0234(4) Uani 1 1 d . . . . .
H43 H 0.1934 0.5738 -0.1517 0.028 Uiso 1 1 calc R . . . .
C4 C -0.07415(9) 0.64128(9) 0.11840(6) 0.0209(4) Uani 1 1 d . . . . .
H4 H -0.0249 0.6327 0.1232 0.025 Uiso 1 1 calc R . . . .
C49 C -0.08602(8) 0.76270(10) -0.03976(6) 0.0232(4) Uani 1 1 d . . . . .
H49 H -0.1255 0.7627 -0.0218 0.028 Uiso 1 1 calc R . . . .
C44 C 0.15977(9) 0.63223(10) -0.09751(6) 0.0206(4) Uani 1 1 d . . . . .
H44 H 0.1325 0.6658 -0.1143 0.025 Uiso 1 1 calc R . . . .
C42 C 0.23550(8) 0.52669(9) -0.09645(6) 0.0197(4) Uani 1 1 d . . . . .
H42 H 0.2600 0.4888 -0.1117 0.024 Uiso 1 1 calc R . . . .
C46 C 0.02951(8) 0.76461(10) -0.09096(6) 0.0199(4) Uani 1 1 d . . . . .
H46 H 0.0689 0.7666 -0.1090 0.024 Uiso 1 1 calc R . . . .
C19 C 0.35658(10) 0.50226(11) 0.16181(7) 0.0324(5) Uani 1 1 d . . . . .
H19A H 0.3240 0.5051 0.1864 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.3968 0.5314 0.1695 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.3692 0.4498 0.1568 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.37180(9) 0.52976(10) 0.07938(7) 0.0276(4) Uani 1 1 d . . . . .
H18A H 0.3839 0.4773 0.0737 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.4127 0.5587 0.0855 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.3490 0.5504 0.0530 0.041 Uiso 1 1 calc GR . . . .
C5 C -0.09481(10) 0.59836(10) 0.07688(6) 0.0296(4) Uani 1 1 d . . . . .
H5A H -0.1426 0.6076 0.0706 0.044 Uiso 1 1 calc GR . . . .
H5B H -0.0877 0.5446 0.0818 0.044 Uiso 1 1 calc GR . . . .
H5C H -0.0676 0.6150 0.0514 0.044 Uiso 1 1 calc GR . . . .
C7 C -0.03624(9) 0.91213(9) 0.08836(6) 0.0234(4) Uani 1 1 d . . . . .
H7 H 0.0137 0.9059 0.0910 0.028 Uiso 1 1 calc R . . . .
C20 C 0.16779(11) 0.66546(12) 0.31040(6) 0.0378(5) Uani 1 1 d . . . . .
H20A H 0.2162 0.6669 0.3040 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.1592 0.6298 0.3347 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.1525 0.7155 0.3194 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.25606(10) 0.80854(12) 0.20657(7) 0.0372(5) Uani 1 1 d . . . . .
H28 H 0.2232 0.8468 0.2030 0.045 Uiso 1 1 calc R . . . .
C34 C 0.03029(9) 0.81299(10) 0.22053(6) 0.0234(4) Uani 1 1 d . . . . .
H34 H 0.0097 0.7773 0.2013 0.028 Uiso 1 1 calc R . . . .
C15 C 0.06737(10) 0.45445(11) 0.03971(7) 0.0329(5) Uani 1 1 d . . . . .
H15A H 0.0914 0.4868 0.0185 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.0187 0.4589 0.0347 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.0813 0.4023 0.0352 0.049 Uiso 1 1 calc GR . . . .
C21 C 0.15088(10) 0.56086(10) 0.25598(6) 0.0310(4) Uani 1 1 d . . . . .
H21A H 0.1289 0.5461 0.2280 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.1375 0.5263 0.2799 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.1999 0.5591 0.2522 0.047 Uiso 1 1 calc GR . . . .
C8 C -0.05219(11) 0.93528(11) 0.04075(7) 0.0356(5) Uani 1 1 d . . . . .
H8A H -0.0367 0.8963 0.0201 0.053 Uiso 1 1 calc GR . . . .
H8B H -0.0292 0.9826 0.0339 0.053 Uiso 1 1 calc GR . . . .
H8C H -0.1010 0.9420 0.0375 0.053 Uiso 1 1 calc GR . . . .
C26 C 0.37267(10) 0.77327(13) 0.20769(7) 0.0363(5) Uani 1 1 d . . . . .
H26 H 0.4190 0.7862 0.2059 0.044 Uiso 1 1 calc R . . . .
C14 C 0.04514(9) 0.43482(11) 0.12241(7) 0.0335(5) Uani 1 1 d . . . . .
H14A H 0.0551 0.3812 0.1195 0.050 Uiso 1 1 calc GR . . . .
H14B H -0.0033 0.4430 0.1183 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.0585 0.4522 0.1522 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.05361(10) 0.63898(12) 0.27903(7) 0.0341(5) Uani 1 1 d . . . . .
H22A H 0.0390 0.6887 0.2891 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.0450 0.6021 0.3027 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.0285 0.6249 0.2521 0.051 Uiso 1 1 calc GR . . . .
C9 C -0.05805(11) 0.97129(11) 0.12167(7) 0.0338(5) Uani 1 1 d . . . . .
H9A H -0.1070 0.9778 0.1200 0.051 Uiso 1 1 calc GR . . . .
H9B H -0.0358 1.0189 0.1146 0.051 Uiso 1 1 calc GR . . . .
H9C H -0.0454 0.9555 0.1519 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.35347(10) 0.70042(13) 0.21482(7) 0.0388(5) Uani 1 1 d . . . . .
H25 H 0.3867 0.6623 0.2173 0.047 Uiso 1 1 calc R . . . .
C32 C 0.02320(12) 0.92958(12) 0.25967(7) 0.0439(6) Uani 1 1 d . . . . .
H32 H -0.0007 0.9740 0.2672 0.053 Uiso 1 1 calc R . . . .
C27 C 0.32396(11) 0.82718(13) 0.20313(8) 0.0460(6) Uani 1 1 d . . . . .
H27 H 0.3367 0.8777 0.1976 0.055 Uiso 1 1 calc R . . . .
C6 C -0.11078(12) 0.61596(12) 0.16024(7) 0.0416(5) Uani 1 1 d . . . . .
H6A H -0.0973 0.6476 0.1855 0.062 Uiso 1 1 calc GR . . . .
H6B H -0.0992 0.5637 0.1667 0.062 Uiso 1 1 calc GR . . . .
H6C H -0.1595 0.6202 0.1556 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.12267(12) 0.85301(12) 0.26500(7) 0.0412(6) Uani 1 1 d . . . . .
H30 H 0.1664 0.8454 0.2772 0.049 Uiso 1 1 calc R . . . .
C33 C -0.00535(10) 0.87708(11) 0.23221(6) 0.0314(5) Uani 1 1 d . . . . .
H33 H -0.0497 0.8845 0.2211 0.038 Uiso 1 1 calc R . . . .
C31 C 0.08707(14) 0.91714(13) 0.27619(8) 0.0593(8) Uani 1 1 d . . . . .
H31 H 0.1070 0.9531 0.2956 0.071 Uiso 1 1 calc R . . . .
H H 0.2451(9) 0.6822(10) 0.1017(6) 0.029(5) Uiso 1 1 d . . . . .
HA H 0.0987(9) 0.8326(10) 0.1126(6) 0.023(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 Al2 2.3592(6) . ?
P1 Si1 2.2050(6) . ?
P1 Al1 2.3586(6) . ?
P2 Si2 2.2078(6) . ?
P2 Al2 2.3696(6) . ?
P2 Al1 2.3503(6) . ?
Si2 C35 1.9143(16) . ?
Si2 C45 1.9027(16) . ?
Si2 C39 1.9057(16) . ?
Al2 Al1 2.9837(7) . ?
Al2 C10 2.0523(17) . ?
Al2 H 1.537(19) . ?
Si1 C29 1.8996(18) . ?
Si1 C23 1.8916(17) . ?
Si1 C16 1.9274(18) . ?
Al1 C1 2.0572(16) . ?
Al1 HA 1.546(17) . ?
N1 C1 1.358(2) . ?
N1 C2 1.382(2) . ?
N1 C7 1.476(2) . ?
N2 C1 1.352(2) . ?
N2 C3 1.374(2) . ?
N2 C4 1.478(2) . ?
N3 C10 1.358(2) . ?
N3 C12 1.380(2) . ?
N3 C17 1.480(2) . ?
N4 C10 1.357(2) . ?
N4 C11 1.379(2) . ?
N4 C13 1.482(2) . ?
C29 C34 1.396(2) . ?
C29 C30 1.393(3) . ?
C35 C37 1.533(2) . ?
C35 C36 1.534(2) . ?
C35 C38 1.531(2) . ?
C45 C50 1.397(2) . ?
C45 C46 1.402(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.390(2) . ?
C39 C40 1.400(2) . ?
C39 C44 1.396(2) . ?
C23 C24 1.395(3) . ?
C23 C28 1.387(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.336(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C16 C20 1.533(3) . ?
C16 C21 1.534(3) . ?
C16 C22 1.537(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.341(2) . ?
C12 H12 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C17 H17 1.0000 . ?
C17 C19 1.522(3) . ?
C17 C18 1.518(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.382(3) . ?
C48 C49 1.379(3) . ?
C13 H13 1.0000 . ?
C13 C15 1.513(2) . ?
C13 C14 1.519(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.388(2) . ?
C41 C42 1.377(2) . ?
C3 H3 0.9500 . ?
C40 H40 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C46 1.388(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(2) . ?
C43 C42 1.385(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.514(2) . ?
C4 C6 1.515(3) . ?
C49 H49 0.9500 . ?
C44 H44 0.9500 . ?
C42 H42 0.9500 . ?
C46 H46 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.515(3) . ?
C7 C9 1.513(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.371(3) . ?
C26 C27 1.370(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C25 H25 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.368(3) . ?
C32 C31 1.378(3) . ?
C27 H27 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C33 H33 0.9500 . ?
C31 H31 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
Si1 P1 Al2 111.83(2) . . ?
Si1 P1 Al1 110.63(2) . . ?
Al1 P1 Al2 78.46(2) . . ?
Si2 P2 Al2 123.75(2) . . ?
Si2 P2 Al1 120.00(2) . . ?
Al1 P2 Al2 78.42(2) . . ?
C35 Si2 P2 117.09(5) . . ?
C45 Si2 P2 107.70(5) . . ?
C45 Si2 C35 107.20(7) . . ?
C45 Si2 C39 110.39(7) . . ?
C39 Si2 P2 107.72(5) . . ?
C39 Si2 C35 106.70(7) . . ?
P1 Al2 P2 89.21(2) . . ?
P1 Al2 Al1 50.762(16) . . ?
P1 Al2 H 122.4(7) . . ?
P2 Al2 Al1 50.505(16) . . ?
P2 Al2 H 118.4(7) . . ?
Al1 Al2 H 108.3(7) . . ?
C10 Al2 P1 107.65(5) . . ?
C10 Al2 P2 112.33(5) . . ?
C10 Al2 Al1 145.62(5) . . ?
C10 Al2 H 106.1(7) . . ?
C29 Si1 P1 110.24(6) . . ?
C29 Si1 C16 106.41(8) . . ?
C23 Si1 P1 115.45(5) . . ?
C23 Si1 C29 107.49(8) . . ?
C23 Si1 C16 110.05(8) . . ?
C16 Si1 P1 106.86(6) . . ?
P1 Al1 Al2 50.780(16) . . ?
P1 Al1 HA 118.6(6) . . ?
P2 Al1 P1 89.69(2) . . ?
P2 Al1 Al2 51.079(16) . . ?
P2 Al1 HA 122.9(6) . . ?
Al2 Al1 HA 108.8(6) . . ?
C1 Al1 P1 112.72(5) . . ?
C1 Al1 P2 108.58(5) . . ?
C1 Al1 Al2 147.02(5) . . ?
C1 Al1 HA 104.1(6) . . ?
C1 N1 C2 110.44(14) . . ?
C1 N1 C7 125.79(14) . . ?
C2 N1 C7 123.68(14) . . ?
C1 N2 C3 110.95(14) . . ?
C1 N2 C4 125.45(13) . . ?
C3 N2 C4 123.53(14) . . ?
C10 N3 C12 110.79(14) . . ?
C10 N3 C17 125.50(13) . . ?
C12 N3 C17 123.71(14) . . ?
C10 N4 C11 110.77(13) . . ?
C10 N4 C13 125.28(14) . . ?
C11 N4 C13 123.94(14) . . ?
C34 C29 Si1 120.90(13) . . ?
C30 C29 Si1 122.45(14) . . ?
C30 C29 C34 116.62(17) . . ?
N3 C10 Al2 128.76(12) . . ?
N4 C10 Al2 126.75(12) . . ?
N4 C10 N3 104.49(13) . . ?
C37 C35 Si2 111.75(11) . . ?
C36 C35 Si2 109.02(11) . . ?
C36 C35 C37 108.32(13) . . ?
C38 C35 Si2 109.19(11) . . ?
C38 C35 C37 108.87(13) . . ?
C38 C35 C36 109.66(14) . . ?
C50 C45 Si2 119.84(12) . . ?
C50 C45 C46 116.19(15) . . ?
C46 C45 Si2 123.95(12) . . ?
C45 C50 H50 119.0 . . ?
C49 C50 C45 122.08(16) . . ?
C49 C50 H50 119.0 . . ?
N1 C1 Al1 128.94(12) . . ?
N2 C1 Al1 126.47(12) . . ?
N2 C1 N1 104.56(13) . . ?
C40 C39 Si2 119.23(12) . . ?
C44 C39 Si2 124.51(12) . . ?
C44 C39 C40 116.19(15) . . ?
C24 C23 Si1 122.15(14) . . ?
C28 C23 Si1 121.83(14) . . ?
C28 C23 C24 115.99(17) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 106.92(16) . . ?
C3 C2 H2 126.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C16 Si1 111.13(13) . . ?
C20 C16 C21 109.06(16) . . ?
C20 C16 C22 108.83(15) . . ?
C21 C16 Si1 112.57(12) . . ?
C21 C16 C22 107.57(16) . . ?
C22 C16 Si1 107.54(12) . . ?
N4 C11 H11 126.5 . . ?
C12 C11 N4 107.08(15) . . ?
C12 C11 H11 126.5 . . ?
N3 C12 H12 126.6 . . ?
C11 C12 N3 106.86(15) . . ?
C11 C12 H12 126.6 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.10(19) . . ?
C25 C24 H24 119.0 . . ?
N3 C17 H17 108.0 . . ?
N3 C17 C19 110.33(15) . . ?
N3 C17 C18 109.73(14) . . ?
C19 C17 H17 108.0 . . ?
C18 C17 H17 108.0 . . ?
C18 C17 C19 112.66(15) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C49 C48 C47 119.17(16) . . ?
N4 C13 H13 107.9 . . ?
N4 C13 C15 109.77(14) . . ?
N4 C13 C14 109.83(14) . . ?
C15 C13 H13 107.9 . . ?
C15 C13 C14 113.39(16) . . ?
C14 C13 H13 107.9 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.51(16) . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.12(15) . . ?
C2 C3 H3 126.4 . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.08(15) . . ?
C41 C40 H40 119.0 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C46 120.38(16) . . ?
C46 C47 H47 119.8 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.41(16) . . ?
N2 C4 H4 107.8 . . ?
N2 C4 C5 109.93(14) . . ?
N2 C4 C6 110.09(15) . . ?
C5 C4 H4 107.8 . . ?
C5 C4 C6 113.29(15) . . ?
C6 C4 H4 107.8 . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.26(16) . . ?
C48 C49 H49 119.9 . . ?
C39 C44 H44 119.0 . . ?
C43 C44 C39 121.93(16) . . ?
C43 C44 H44 119.0 . . ?
C41 C42 C43 118.87(16) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.88(16) . . ?
C47 C46 H46 119.1 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C7 H7 108.1 . . ?
N1 C7 C8 110.08(15) . . ?
N1 C7 C9 110.89(15) . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C9 C7 C8 111.58(15) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C28 H28 119.0 . . ?
C23 C28 C27 122.0(2) . . ?
C27 C28 H28 119.0 . . ?
C29 C34 H34 119.0 . . ?
C33 C34 C29 121.94(18) . . ?
C33 C34 H34 119.0 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C27 C26 C25 119.00(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C33 C32 H32 120.5 . . ?
C33 C32 C31 119.04(19) . . ?
C31 C32 H32 120.5 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.4 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.22(19) . . ?
C32 C33 H33 119.9 . . ?
C32 C31 C30 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Si1 C29 C34 19.08(15) . . . . ?
P1 Si1 C29 C30 -162.85(15) . . . . ?
P1 Si1 C23 C24 -78.27(16) . . . . ?
P1 Si1 C23 C28 99.81(15) . . . . ?
Si2 C45 C50 C49 179.74(13) . . . . ?
Si2 C45 C46 C47 179.89(13) . . . . ?
Si2 C39 C40 C41 -177.52(13) . . . . ?
Si2 C39 C44 C43 176.67(13) . . . . ?
Si1 C29 C34 C33 179.43(14) . . . . ?
Si1 C29 C30 C31 -179.97(19) . . . . ?
Si1 C23 C24 C25 -179.90(15) . . . . ?
Si1 C23 C28 C27 179.64(17) . . . . ?
N1 C2 C3 N2 -0.1(2) . . . . ?
N4 C11 C12 N3 -0.1(2) . . . . ?
C29 Si1 C23 C24 158.24(15) . . . . ?
C29 Si1 C23 C28 -23.67(17) . . . . ?
C29 C34 C33 C32 0.3(3) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C10 N3 C12 C11 -0.4(2) . . . . ?
C10 N3 C17 C19 126.33(17) . . . . ?
C10 N3 C17 C18 -108.96(18) . . . . ?
C10 N4 C11 C12 0.6(2) . . . . ?
C10 N4 C13 C15 113.52(17) . . . . ?
C10 N4 C13 C14 -121.16(17) . . . . ?
C45 C50 C49 C48 0.2(3) . . . . ?
C50 C45 C46 C47 -2.0(2) . . . . ?
C1 N1 C2 C3 0.1(2) . . . . ?
C1 N1 C7 C8 112.50(18) . . . . ?
C1 N1 C7 C9 -123.54(18) . . . . ?
C1 N2 C3 C2 0.1(2) . . . . ?
C1 N2 C4 C5 -108.80(18) . . . . ?
C1 N2 C4 C6 125.72(18) . . . . ?
C23 Si1 C29 C34 145.69(14) . . . . ?
C23 Si1 C29 C30 -36.24(18) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C23 C28 C27 C26 0.6(4) . . . . ?
C2 N1 C1 Al1 178.23(13) . . . . ?
C2 N1 C1 N2 -0.10(19) . . . . ?
C2 N1 C7 C8 -63.7(2) . . . . ?
C2 N1 C7 C9 60.3(2) . . . . ?
C16 Si1 C29 C34 -96.44(15) . . . . ?
C16 Si1 C29 C30 81.63(18) . . . . ?
C16 Si1 C23 C24 42.76(17) . . . . ?
C16 Si1 C23 C28 -139.15(16) . . . . ?
C11 N4 C10 Al2 179.23(12) . . . . ?
C11 N4 C10 N3 -0.86(18) . . . . ?
C11 N4 C13 C15 -67.6(2) . . . . ?
C11 N4 C13 C14 57.7(2) . . . . ?
C12 N3 C10 Al2 -179.31(12) . . . . ?
C12 N3 C10 N4 0.79(18) . . . . ?
C12 N3 C17 C19 -53.5(2) . . . . ?
C12 N3 C17 C18 71.2(2) . . . . ?
C24 C23 C28 C27 -2.2(3) . . . . ?
C17 N3 C10 Al2 0.9(2) . . . . ?
C17 N3 C10 N4 -179.04(14) . . . . ?
C17 N3 C12 C11 179.40(15) . . . . ?
C48 C47 C46 C45 0.7(3) . . . . ?
C13 N4 C10 Al2 -1.7(2) . . . . ?
C13 N4 C10 N3 178.16(14) . . . . ?
C13 N4 C11 C12 -178.42(15) . . . . ?
C3 N2 C1 Al1 -178.36(13) . . . . ?
C3 N2 C1 N1 0.02(18) . . . . ?
C3 N2 C4 C5 67.9(2) . . . . ?
C3 N2 C4 C6 -57.6(2) . . . . ?
C40 C39 C44 C43 -0.3(2) . . . . ?
C40 C41 C42 C43 -0.4(3) . . . . ?
C47 C48 C49 C50 -1.6(3) . . . . ?
C4 N2 C1 Al1 -1.3(2) . . . . ?
C4 N2 C1 N1 177.10(15) . . . . ?
C4 N2 C3 C2 -177.08(17) . . . . ?
C49 C48 C47 C46 1.2(3) . . . . ?
C44 C39 C40 C41 -0.3(2) . . . . ?
C44 C43 C42 C41 -0.3(3) . . . . ?
C42 C41 C40 C39 0.7(3) . . . . ?
C42 C43 C44 C39 0.7(3) . . . . ?
C46 C45 C50 C49 1.6(2) . . . . ?
C7 N1 C1 Al1 1.6(2) . . . . ?
C7 N1 C1 N2 -176.71(15) . . . . ?
C7 N1 C2 C3 176.84(17) . . . . ?
C28 C23 C24 C25 1.9(3) . . . . ?
C34 C29 C30 C31 -1.8(3) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C27 C26 C25 C24 -1.5(3) . . . . ?
C30 C29 C34 C33 1.2(3) . . . . ?
C33 C32 C31 C30 0.7(4) . . . . ?
C31 C32 C33 C34 -1.3(3) . . . . ?

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

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 1427008'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H76 Al2 N4 P2 Si2, C4 H10 O'
_chemical_formula_sum            'C62 H86 Al2 N4 O P2 Si2'
_chemical_formula_weight         1075.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8684(7)
_cell_length_b                   20.7005(9)
_cell_length_c                   19.0724(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.019(2)
_cell_angle_gamma                90
_cell_volume                     6261.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.346
_cell_measurement_theta_min      2.644
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1169 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8806.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.095
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            199865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.988
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11490
_reflns_number_total             15044
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         15044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+3.4540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C15(H15), C21(H21), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C60(H60A,H60B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C38(H38), C57(H57), C14(H14), C55(H55), C36(H36), C13(H13), C32(H32),
 C59(H59), C52(H52), C43(H43), C12(H12), C11(H11), C39(H39), C53(H53), C51(H51),
  C6(H6), C35(H35), C7(H7), C49(H49), C33(H33), C42(H42), C56(H56), C50(H50),
 C40(H40), C5(H5), C34(H34), C58(H58)
2.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C19(H19A,H19B,H19C), C46(H46A,H46B,H46C), C20(H20A,H20B,
 H20C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C45(H45A,H45B,H45C), C28(H28A,
 H28B,H28C), C26(H26A,H26B,H26C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C),
 C23(H23A,H23B,H23C), C61(H61A,H61B,H61C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.73571(2) 0.62893(2) 0.60086(2) 0.01584(8) Uani 1 1 d . . . . .
P1 P 0.73532(2) 0.73552(2) 0.60388(2) 0.01677(8) Uani 1 1 d . . . . .
Si2 Si 0.81414(2) 0.87501(2) 0.38004(2) 0.01523(8) Uani 1 1 d . . . . .
P2 P 0.77629(2) 0.85427(2) 0.48789(2) 0.01577(8) Uani 1 1 d . . . . .
Al2 Al 0.85545(3) 0.77288(2) 0.54642(2) 0.01561(9) Uani 1 1 d . . . . .
Al1 Al 0.67884(3) 0.76815(2) 0.49306(2) 0.01611(9) Uani 1 1 d . . . . .
N4 N 0.92234(7) 0.85795(5) 0.66735(6) 0.0151(2) Uani 1 1 d . . . . .
O1 O 0.15816(8) 0.67636(6) 0.39840(7) 0.0405(3) Uani 1 1 d . . . . .
N3 N 1.02130(7) 0.79385(6) 0.63333(6) 0.0173(2) Uani 1 1 d . . . . .
C8 C 0.93967(9) 0.81115(7) 0.62048(7) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.53158(7) 0.85237(6) 0.54098(6) 0.0168(2) Uani 1 1 d . . . . .
C37 C 0.62249(9) 0.60000(7) 0.59815(7) 0.0182(3) Uani 1 1 d . . . . .
C1 C 0.55663(9) 0.80371(7) 0.49891(7) 0.0167(3) Uani 1 1 d . . . . .
C4 C 0.39305(9) 0.91290(8) 0.55555(8) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.4117 0.9410 0.5923 0.028 Uiso 1 1 calc R . . . .
C10 C 0.99310(8) 0.87120(7) 0.71050(7) 0.0164(3) Uani 1 1 d . . . . .
C38 C 0.60033(9) 0.53612(7) 0.58243(8) 0.0210(3) Uani 1 1 d . . . . .
H38 H 0.6433 0.5063 0.5712 0.025 Uiso 1 1 calc R . . . .
N1 N 0.48790(7) 0.78660(6) 0.45876(6) 0.0187(3) Uani 1 1 d . . . . .
C57 C 0.58372(11) 0.98913(8) 0.27805(8) 0.0290(4) Uani 1 1 d . . . . .
H57 H 0.5363 1.0105 0.2570 0.035 Uiso 1 1 calc R . . . .
C48 C 0.82633(9) 0.80468(7) 0.31756(7) 0.0176(3) Uani 1 1 d . . . . .
C44 C 0.91960(9) 0.92039(7) 0.38332(8) 0.0202(3) Uani 1 1 d . . . . .
C47 C 0.95419(10) 0.92780(8) 0.30931(8) 0.0256(3) Uani 1 1 d . . . . .
H47A H 0.9637 0.8850 0.2892 0.038 Uiso 1 1 calc GR . . . .
H47B H 1.0076 0.9516 0.3122 0.038 Uiso 1 1 calc GR . . . .
H47C H 0.9133 0.9515 0.2794 0.038 Uiso 1 1 calc GR . . . .
C54 C 0.72514(9) 0.92486(7) 0.33852(7) 0.0191(3) Uani 1 1 d . . . . .
C14 C 1.13519(9) 0.82760(7) 0.72341(8) 0.0230(3) Uani 1 1 d . . . . .
H14 H 1.1783 0.7995 0.7084 0.028 Uiso 1 1 calc R . . . .
C19 C 0.80216(9) 0.86790(8) 0.74491(8) 0.0224(3) Uani 1 1 d . . . . .
H19A H 0.8018 0.8208 0.7496 0.034 Uiso 1 1 calc GR . . . .
H19B H 0.7445 0.8844 0.7477 0.034 Uiso 1 1 calc GR . . . .
H19C H 0.8375 0.8867 0.7828 0.034 Uiso 1 1 calc GR . . . .
C9 C 1.05634(9) 0.82981(7) 0.68885(7) 0.0181(3) Uani 1 1 d . . . . .
C55 C 0.73311(10) 0.98281(7) 0.30210(8) 0.0229(3) Uani 1 1 d . . . . .
H55 H 0.7876 1.0010 0.2974 0.027 Uiso 1 1 calc R . . . .
C36 C 0.74224(9) 0.57100(7) 0.46394(8) 0.0206(3) Uani 1 1 d . . . . .
H36 H 0.6830 0.5778 0.4616 0.025 Uiso 1 1 calc R . . . .
C3 C 0.44688(9) 0.86726(7) 0.52723(7) 0.0188(3) Uani 1 1 d . . . . .
C13 C 1.14787(9) 0.86791(8) 0.78018(8) 0.0249(3) Uani 1 1 d . . . . .
H13 H 1.2004 0.8669 0.8056 0.030 Uiso 1 1 calc R . . . .
C2 C 0.41889(9) 0.82527(7) 0.47438(8) 0.0202(3) Uani 1 1 d . . . . .
C32 C 0.87584(10) 0.58151(8) 0.52315(9) 0.0250(3) Uani 1 1 d . . . . .
H32 H 0.9097 0.5953 0.5624 0.030 Uiso 1 1 calc R . . . .
C59 C 0.64315(10) 0.90089(8) 0.34402(9) 0.0286(4) Uani 1 1 d . . . . .
H59 H 0.6350 0.8618 0.3689 0.034 Uiso 1 1 calc R . . . .
C52 C 0.82741(10) 0.76399(8) 0.19788(8) 0.0258(3) Uani 1 1 d . . . . .
H52 H 0.8184 0.7713 0.1490 0.031 Uiso 1 1 calc R . . . .
C46 C 0.98358(9) 0.88051(8) 0.42747(9) 0.0264(3) Uani 1 1 d . . . . .
H46A H 0.9665 0.8795 0.4763 0.040 Uiso 1 1 calc GR . . . .
H46B H 1.0395 0.9003 0.4252 0.040 Uiso 1 1 calc GR . . . .
H46C H 0.9855 0.8364 0.4091 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.83852(10) 0.95845(7) 0.65995(8) 0.0242(3) Uani 1 1 d . . . . .
H20A H 0.8731 0.9803 0.6964 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.7808 0.9753 0.6601 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.8624 0.9663 0.6140 0.036 Uiso 1 1 calc GR . . . .
C43 C 0.55700(10) 0.64172(8) 0.61498(8) 0.0249(3) Uani 1 1 d . . . . .
H43 H 0.5697 0.6855 0.6261 0.030 Uiso 1 1 calc R . . . .
C12 C 1.08498(9) 0.91027(8) 0.80116(8) 0.0236(3) Uani 1 1 d . . . . .
H12 H 1.0963 0.9380 0.8401 0.028 Uiso 1 1 calc R . . . .
C11 C 1.00691(9) 0.91306(7) 0.76691(8) 0.0196(3) Uani 1 1 d . . . . .
H11 H 0.9646 0.9422 0.7812 0.024 Uiso 1 1 calc R . . . .
C27 C 0.78575(10) 0.59735(7) 0.68750(8) 0.0237(3) Uani 1 1 d . . . . .
C39 C 0.51740(10) 0.51519(8) 0.58279(8) 0.0248(3) Uani 1 1 d . . . . .
H39 H 0.5041 0.4716 0.5717 0.030 Uiso 1 1 calc R . . . .
C18 C 0.83746(8) 0.88633(7) 0.67449(7) 0.0170(3) Uani 1 1 d . . . . .
H18 H 0.7999 0.8662 0.6374 0.020 Uiso 1 1 calc R . . . .
C17 C 1.13761(10) 0.77643(8) 0.55362(9) 0.0282(4) Uani 1 1 d . . . . .
H17A H 1.1148 0.8121 0.5250 0.042 Uiso 1 1 calc GR . . . .
H17B H 1.1636 0.7445 0.5232 0.042 Uiso 1 1 calc GR . . . .
H17C H 1.1802 0.7931 0.5875 0.042 Uiso 1 1 calc GR . . . .
C53 C 0.81367(9) 0.81337(8) 0.24518(8) 0.0225(3) Uani 1 1 d . . . . .
H53 H 0.7952 0.8542 0.2280 0.027 Uiso 1 1 calc R . . . .
C31 C 0.78845(9) 0.59043(7) 0.52393(7) 0.0176(3) Uani 1 1 d . . . . .
C51 C 0.85419(9) 0.70411(8) 0.22170(8) 0.0263(3) Uani 1 1 d . . . . .
H51 H 0.8641 0.6703 0.1894 0.032 Uiso 1 1 calc R . . . .
C6 C 0.28395(10) 0.87421(8) 0.47393(9) 0.0288(4) Uani 1 1 d . . . . .
H6 H 0.2277 0.8780 0.4556 0.035 Uiso 1 1 calc R . . . .
C35 C 0.78055(10) 0.54199(8) 0.40755(8) 0.0259(3) Uani 1 1 d . . . . .
H35 H 0.7474 0.5287 0.3677 0.031 Uiso 1 1 calc R . . . .
C7 C 0.33616(10) 0.82809(8) 0.44659(8) 0.0256(3) Uani 1 1 d . . . . .
H7 H 0.3169 0.7995 0.4105 0.031 Uiso 1 1 calc R . . . .
C15 C 1.06661(9) 0.74471(7) 0.59276(8) 0.0220(3) Uani 1 1 d . . . . .
H15 H 1.0256 0.7270 0.5567 0.026 Uiso 1 1 calc R . . . .
C49 C 0.85219(9) 0.74344(7) 0.34034(8) 0.0210(3) Uani 1 1 d . . . . .
H49 H 0.8602 0.7355 0.3892 0.025 Uiso 1 1 calc R . . . .
C33 C 0.91447(10) 0.55327(8) 0.46684(9) 0.0299(4) Uani 1 1 d . . . . .
H33 H 0.9740 0.5482 0.4679 0.036 Uiso 1 1 calc R . . . .
C21 C 0.58794(9) 0.88475(7) 0.59338(8) 0.0202(3) Uani 1 1 d . . . . .
H21 H 0.6449 0.8645 0.5900 0.024 Uiso 1 1 calc R . . . .
C42 C 0.47410(10) 0.62095(8) 0.61579(9) 0.0304(4) Uani 1 1 d . . . . .
H42 H 0.4309 0.6503 0.6277 0.037 Uiso 1 1 calc R . . . .
C56 C 0.66349(11) 1.01462(8) 0.27260(8) 0.0285(4) Uani 1 1 d . . . . .
H56 H 0.6709 1.0543 0.2485 0.034 Uiso 1 1 calc R . . . .
C22 C 0.59750(10) 0.95574(8) 0.57543(10) 0.0310(4) Uani 1 1 d . . . . .
H22A H 0.6190 0.9599 0.5281 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.6371 0.9760 0.6093 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.5425 0.9771 0.5773 0.046 Uiso 1 1 calc GR . . . .
C45 C 0.91168(11) 0.98704(8) 0.41791(9) 0.0277(3) Uani 1 1 d . . . . .
H45A H 0.8755 1.0148 0.3881 0.042 Uiso 1 1 calc GR . . . .
H45B H 0.9677 1.0066 0.4238 0.042 Uiso 1 1 calc GR . . . .
H45C H 0.8868 0.9822 0.4639 0.042 Uiso 1 1 calc GR . . . .
C28 C 0.79622(12) 0.52381(8) 0.68679(9) 0.0311(4) Uani 1 1 d . . . . .
H28A H 0.7410 0.5034 0.6788 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.8208 0.5095 0.7320 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.8335 0.5115 0.6492 0.047 Uiso 1 1 calc GR . . . .
C26 C 0.42504(11) 0.68118(8) 0.42657(9) 0.0307(4) Uani 1 1 d . . . . .
H26A H 0.4367 0.6681 0.4753 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.4312 0.6438 0.3956 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.3673 0.6979 0.4216 0.046 Uiso 1 1 calc GR . . . .
C50 C 0.86643(10) 0.69385(8) 0.29294(9) 0.0259(3) Uani 1 1 d . . . . .
H50 H 0.8847 0.6527 0.3096 0.031 Uiso 1 1 calc R . . . .
C24 C 0.48679(10) 0.73351(7) 0.40663(8) 0.0222(3) Uani 1 1 d . . . . .
H24 H 0.5443 0.7137 0.4079 0.027 Uiso 1 1 calc R . . . .
C16 C 1.09512(10) 0.68845(8) 0.63948(9) 0.0281(4) Uani 1 1 d . . . . .
H16A H 1.1392 0.7032 0.6730 0.042 Uiso 1 1 calc GR . . . .
H16B H 1.1174 0.6538 0.6104 0.042 Uiso 1 1 calc GR . . . .
H16C H 1.0470 0.6722 0.6651 0.042 Uiso 1 1 calc GR . . . .
C40 C 0.45413(10) 0.55773(8) 0.59928(9) 0.0290(4) Uani 1 1 d . . . . .
H40 H 0.3972 0.5436 0.5993 0.035 Uiso 1 1 calc R . . . .
C25 C 0.47024(11) 0.75989(8) 0.33314(8) 0.0282(4) Uani 1 1 d . . . . .
H25A H 0.4152 0.7814 0.3306 0.042 Uiso 1 1 calc GR . . . .
H25B H 0.4704 0.7243 0.2993 0.042 Uiso 1 1 calc GR . . . .
H25C H 0.5144 0.7910 0.3221 0.042 Uiso 1 1 calc GR . . . .
C23 C 0.55864(10) 0.87182(9) 0.66711(8) 0.0286(4) Uani 1 1 d . . . . .
H23A H 0.5026 0.8908 0.6724 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.5985 0.8913 0.7014 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.5559 0.8251 0.6750 0.043 Uiso 1 1 calc GR . . . .
C62 C 0.14580(13) 0.62233(9) 0.44208(11) 0.0455(5) Uani 1 1 d . . . . .
H62A H 0.1234 0.5857 0.4138 0.055 Uiso 1 1 calc R . . . .
H62B H 0.1044 0.6330 0.4780 0.055 Uiso 1 1 calc R . . . .
C61 C 0.10037(14) 0.75209(11) 0.31674(11) 0.0500(5) Uani 1 1 d . . . . .
H61A H 0.1242 0.7877 0.3449 0.075 Uiso 1 1 calc GR . . . .
H61B H 0.0481 0.7664 0.2926 0.075 Uiso 1 1 calc GR . . . .
H61C H 0.1409 0.7387 0.2820 0.075 Uiso 1 1 calc GR . . . .
C5 C 0.31162(10) 0.91559(8) 0.52788(9) 0.0270(3) Uani 1 1 d . . . . .
H5 H 0.2735 0.9463 0.5459 0.032 Uiso 1 1 calc R . . . .
C34 C 0.86698(10) 0.53251(8) 0.40940(9) 0.0286(4) Uani 1 1 d . . . . .
H34 H 0.8932 0.5119 0.3714 0.034 Uiso 1 1 calc R . . . .
C30 C 0.87182(12) 0.62829(9) 0.70434(9) 0.0389(4) Uani 1 1 d . . . . .
H30A H 0.9126 0.6132 0.6706 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.8911 0.6161 0.7519 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.8668 0.6754 0.7013 0.058 Uiso 1 1 calc GR . . . .
C58 C 0.57343(11) 0.93230(9) 0.31436(9) 0.0322(4) Uani 1 1 d . . . . .
H58 H 0.5186 0.9147 0.3191 0.039 Uiso 1 1 calc R . . . .
C29 C 0.72746(13) 0.61589(9) 0.74680(8) 0.0360(4) Uani 1 1 d . . . . .
H29A H 0.7211 0.6630 0.7481 0.054 Uiso 1 1 calc GR . . . .
H29B H 0.7520 0.6007 0.7917 0.054 Uiso 1 1 calc GR . . . .
H29C H 0.6721 0.5958 0.7384 0.054 Uiso 1 1 calc GR . . . .
C60 C 0.08188(13) 0.69636(10) 0.36354(11) 0.0451(5) Uani 1 1 d . . . . .
H60A H 0.0404 0.7094 0.3984 0.054 Uiso 1 1 calc R . . . .
H60B H 0.0577 0.6602 0.3354 0.054 Uiso 1 1 calc R . . . .
C63 C 0.22772(14) 0.60414(11) 0.47673(14) 0.0612(7) Uani 1 1 d . . . . .
H63A H 0.2482 0.6399 0.5064 0.092 Uiso 1 1 calc GR . . . .
H63B H 0.2689 0.5949 0.4409 0.092 Uiso 1 1 calc GR . . . .
H63C H 0.2201 0.5656 0.5057 0.092 Uiso 1 1 calc GR . . . .
H H 0.9080(11) 0.7263(8) 0.5055(9) 0.029(5) Uiso 1 1 d . . . . .
HA H 0.6747(11) 0.7207(9) 0.4335(9) 0.038(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 P1 2.2073(5) . ?
Si1 C37 1.8929(15) . ?
Si1 C27 1.9224(15) . ?
Si1 C31 1.8908(15) . ?
P1 Al2 2.3622(6) . ?
P1 Al1 2.3651(6) . ?
Si2 P2 2.2053(5) . ?
Si2 C48 1.8958(15) . ?
Si2 C44 1.9181(15) . ?
Si2 C54 1.8994(15) . ?
P2 Al2 2.3588(6) . ?
P2 Al1 2.3642(6) . ?
Al2 Al1 2.9493(6) . ?
Al2 C8 2.0678(15) . ?
Al2 H 1.510(17) . ?
Al1 C1 2.0810(15) . ?
Al1 HA 1.501(18) . ?
N4 C8 1.3532(18) . ?
N4 C10 1.3957(17) . ?
N4 C18 1.4800(17) . ?
O1 C62 1.412(2) . ?
O1 C60 1.422(2) . ?
N3 C8 1.3579(18) . ?
N3 C9 1.3940(18) . ?
N3 C15 1.4798(18) . ?
N2 C1 1.3561(18) . ?
N2 C3 1.3948(18) . ?
N2 C21 1.4782(18) . ?
C37 C38 1.398(2) . ?
C37 C43 1.397(2) . ?
C1 N1 1.3573(18) . ?
C4 H4 0.9500 . ?
C4 C3 1.395(2) . ?
C4 C5 1.380(2) . ?
C10 C9 1.393(2) . ?
C10 C11 1.393(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(2) . ?
N1 C2 1.3971(19) . ?
N1 C24 1.4817(18) . ?
C57 H57 0.9500 . ?
C57 C56 1.379(2) . ?
C57 C58 1.378(2) . ?
C48 C53 1.399(2) . ?
C48 C49 1.397(2) . ?
C44 C47 1.540(2) . ?
C44 C46 1.537(2) . ?
C44 C45 1.536(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C54 C55 1.394(2) . ?
C54 C59 1.400(2) . ?
C14 H14 0.9500 . ?
C14 C9 1.394(2) . ?
C14 C13 1.376(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.522(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(2) . ?
C36 H36 0.9500 . ?
C36 C31 1.396(2) . ?
C36 C35 1.390(2) . ?
C3 C2 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.398(2) . ?
C2 C7 1.400(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.400(2) . ?
C32 C33 1.385(2) . ?
C59 H59 0.9500 . ?
C59 C58 1.387(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(2) . ?
C52 C51 1.382(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C18 1.518(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.385(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(2) . ?
C11 H11 0.9500 . ?
C27 C28 1.531(2) . ?
C27 C30 1.532(2) . ?
C27 C29 1.535(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(2) . ?
C18 H18 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C15 1.522(2) . ?
C53 H53 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.382(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(2) . ?
C6 C5 1.398(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(2) . ?
C7 H7 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.525(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.518(2) . ?
C21 C23 1.520(2) . ?
C42 H42 0.9500 . ?
C42 C40 1.380(2) . ?
C56 H56 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.518(2) . ?
C50 H50 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.518(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C40 H40 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.486(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C60 1.494(3) . ?
C5 H5 0.9500 . ?
C34 H34 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C58 H58 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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
C37 Si1 P1 108.27(5) . . ?
C37 Si1 C27 106.19(7) . . ?
C27 Si1 P1 108.60(5) . . ?
C31 Si1 P1 116.32(5) . . ?
C31 Si1 C37 106.92(6) . . ?
C31 Si1 C27 110.06(7) . . ?
Si1 P1 Al2 108.19(2) . . ?
Si1 P1 Al1 105.28(2) . . ?
Al2 P1 Al1 77.201(18) . . ?
C48 Si2 P2 118.29(5) . . ?
C48 Si2 C44 106.76(6) . . ?
C48 Si2 C54 104.24(6) . . ?
C44 Si2 P2 109.33(5) . . ?
C54 Si2 P2 105.77(5) . . ?
C54 Si2 C44 112.49(7) . . ?
Si2 P2 Al2 114.99(2) . . ?
Si2 P2 Al1 112.69(2) . . ?
Al2 P2 Al1 77.282(18) . . ?
P1 Al2 Al1 51.445(15) . . ?
P1 Al2 H 120.0(6) . . ?
P2 Al2 P1 91.628(19) . . ?
P2 Al2 Al1 51.441(15) . . ?
P2 Al2 H 120.4(6) . . ?
Al1 Al2 H 109.6(6) . . ?
C8 Al2 P1 108.74(4) . . ?
C8 Al2 P2 111.73(4) . . ?
C8 Al2 Al1 146.29(4) . . ?
C8 Al2 H 104.0(6) . . ?
P1 Al1 Al2 51.355(14) . . ?
P1 Al1 HA 119.6(7) . . ?
P2 Al1 P1 91.419(19) . . ?
P2 Al1 Al2 51.276(14) . . ?
P2 Al1 HA 118.2(7) . . ?
Al2 Al1 HA 107.3(7) . . ?
C1 Al1 P1 112.19(4) . . ?
C1 Al1 P2 110.34(4) . . ?
C1 Al1 Al2 147.75(4) . . ?
C1 Al1 HA 104.9(7) . . ?
C8 N4 C10 110.62(11) . . ?
C8 N4 C18 123.49(11) . . ?
C10 N4 C18 125.71(11) . . ?
C62 O1 C60 111.88(15) . . ?
C8 N3 C9 110.41(11) . . ?
C8 N3 C15 124.40(12) . . ?
C9 N3 C15 125.18(12) . . ?
N4 C8 Al2 125.74(10) . . ?
N4 C8 N3 106.52(12) . . ?
N3 C8 Al2 127.72(10) . . ?
C1 N2 C3 110.70(12) . . ?
C1 N2 C21 123.64(12) . . ?
C3 N2 C21 125.66(12) . . ?
C38 C37 Si1 122.44(11) . . ?
C43 C37 Si1 120.73(11) . . ?
C43 C37 C38 116.78(14) . . ?
N2 C1 Al1 125.99(10) . . ?
N2 C1 N1 106.33(12) . . ?
N1 C1 Al1 127.53(10) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C5 C4 C3 117.21(14) . . ?
C9 C10 N4 106.10(12) . . ?
C11 C10 N4 132.77(13) . . ?
C11 C10 C9 121.08(13) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.76(14) . . ?
C39 C38 H38 119.1 . . ?
C1 N1 C2 110.51(12) . . ?
C1 N1 C24 124.23(12) . . ?
C2 N1 C24 125.25(12) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C58 C57 C56 119.35(15) . . ?
C53 C48 Si2 120.46(11) . . ?
C49 C48 Si2 122.46(11) . . ?
C49 C48 C53 117.00(13) . . ?
C47 C44 Si2 110.96(10) . . ?
C46 C44 Si2 108.28(10) . . ?
C46 C44 C47 107.81(13) . . ?
C45 C44 Si2 111.67(10) . . ?
C45 C44 C47 109.96(12) . . ?
C45 C44 C46 108.04(13) . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C55 C54 Si2 126.59(12) . . ?
C55 C54 C59 116.32(14) . . ?
C59 C54 Si2 117.09(11) . . ?
C9 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C13 C14 C9 117.13(14) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
N3 C9 C14 131.98(13) . . ?
C10 C9 N3 106.35(12) . . ?
C10 C9 C14 121.59(13) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.69(15) . . ?
C56 C55 H55 119.2 . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C31 121.81(14) . . ?
N2 C3 C4 132.53(14) . . ?
C2 C3 N2 106.20(12) . . ?
C2 C3 C4 121.27(14) . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.31(14) . . ?
C12 C13 H13 119.3 . . ?
N1 C2 C7 132.45(14) . . ?
C3 C2 N1 106.24(12) . . ?
C3 C2 C7 121.29(14) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C33 C32 C31 121.99(15) . . ?
C54 C59 H59 118.9 . . ?
C58 C59 C54 122.24(15) . . ?
C58 C59 H59 118.9 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.09(15) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C37 C43 H43 119.2 . . ?
C42 C43 C37 121.68(15) . . ?
C42 C43 H43 119.2 . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.90(14) . . ?
C11 C12 H12 119.0 . . ?
C10 C11 H11 121.5 . . ?
C12 C11 C10 116.97(13) . . ?
C12 C11 H11 121.5 . . ?
C28 C27 Si1 111.84(11) . . ?
C28 C27 C30 108.74(14) . . ?
C28 C27 C29 108.87(13) . . ?
C30 C27 Si1 112.09(11) . . ?
C30 C27 C29 107.27(14) . . ?
C29 C27 Si1 107.87(11) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.02(15) . . ?
C40 C39 H39 120.0 . . ?
N4 C18 C19 110.25(11) . . ?
N4 C18 C20 110.94(11) . . ?
N4 C18 H18 106.9 . . ?
C19 C18 H18 106.9 . . ?
C20 C18 C19 114.48(12) . . ?
C20 C18 H18 106.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C48 C53 H53 119.1 . . ?
C52 C53 C48 121.79(15) . . ?
C52 C53 H53 119.1 . . ?
C36 C31 Si1 121.56(11) . . ?
C36 C31 C32 116.44(13) . . ?
C32 C31 Si1 121.98(11) . . ?
C52 C51 H51 120.3 . . ?
C52 C51 C50 119.46(14) . . ?
C50 C51 H51 120.3 . . ?
C7 C6 H6 119.1 . . ?
C7 C6 C5 121.70(15) . . ?
C5 C6 H6 119.1 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.08(15) . . ?
C34 C35 H35 120.0 . . ?
C2 C7 H7 121.5 . . ?
C6 C7 C2 116.99(15) . . ?
C6 C7 H7 121.5 . . ?
N3 C15 C17 109.98(12) . . ?
N3 C15 H15 107.2 . . ?
N3 C15 C16 111.04(12) . . ?
C17 C15 H15 107.2 . . ?
C17 C15 C16 113.98(13) . . ?
C16 C15 H15 107.2 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.33(14) . . ?
C50 C49 H49 119.3 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.28(15) . . ?
C34 C33 H33 119.9 . . ?
N2 C21 H21 107.0 . . ?
N2 C21 C22 110.46(13) . . ?
N2 C21 C23 110.36(12) . . ?
C22 C21 H21 107.0 . . ?
C22 C21 C23 114.55(13) . . ?
C23 C21 H21 107.0 . . ?
C43 C42 H42 119.9 . . ?
C40 C42 C43 120.17(15) . . ?
C40 C42 H42 119.9 . . ?
C57 C56 C55 120.50(15) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C51 C50 C49 120.32(15) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
N1 C24 C26 110.70(13) . . ?
N1 C24 H24 107.3 . . ?
N1 C24 C25 110.51(12) . . ?
C26 C24 H24 107.3 . . ?
C26 C24 C25 113.31(13) . . ?
C25 C24 H24 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C39 C40 C42 119.59(15) . . ?
C39 C40 H40 120.2 . . ?
C42 C40 H40 120.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C62 H62A 109.9 . . ?
O1 C62 H62B 109.9 . . ?
O1 C62 C63 108.99(16) . . ?
H62A C62 H62B 108.3 . . ?
C63 C62 H62A 109.9 . . ?
C63 C62 H62B 109.9 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
C4 C5 C6 121.51(15) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.34(15) . . ?
C33 C34 H34 120.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C57 C58 C59 119.90(16) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C60 C61 108.80(16) . . ?
O1 C60 H60A 109.9 . . ?
O1 C60 H60B 109.9 . . ?
C61 C60 H60A 109.9 . . ?
C61 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C37 C38 C39 177.95(12) . . . . ?
Si1 C37 C43 C42 -177.63(12) . . . . ?
P1 Si1 C37 C38 167.37(11) . . . . ?
P1 Si1 C37 C43 -15.41(13) . . . . ?
P1 Si1 C31 C36 -95.67(12) . . . . ?
P1 Si1 C31 C32 82.52(13) . . . . ?
Si2 C48 C53 C52 175.76(11) . . . . ?
Si2 C48 C49 C50 -175.37(11) . . . . ?
Si2 C54 C55 C56 178.70(12) . . . . ?
Si2 C54 C59 C58 -178.46(14) . . . . ?
P2 Si2 C48 C53 152.04(10) . . . . ?
P2 Si2 C48 C49 -31.34(13) . . . . ?
P2 Si2 C54 C55 130.58(12) . . . . ?
P2 Si2 C54 C59 -50.31(13) . . . . ?
Al1 C1 N1 C2 -174.75(10) . . . . ?
Al1 C1 N1 C24 6.1(2) . . . . ?
N4 C10 C9 N3 0.48(15) . . . . ?
N4 C10 C9 C14 -176.53(13) . . . . ?
N4 C10 C11 C12 175.50(15) . . . . ?
C8 N4 C10 C9 -0.48(15) . . . . ?
C8 N4 C10 C11 -177.94(15) . . . . ?
C8 N4 C18 C19 112.72(14) . . . . ?
C8 N4 C18 C20 -119.39(14) . . . . ?
C8 N3 C9 C10 -0.34(16) . . . . ?
C8 N3 C9 C14 176.24(15) . . . . ?
C8 N3 C15 C17 114.58(15) . . . . ?
C8 N3 C15 C16 -118.32(15) . . . . ?
N2 C1 N1 C2 1.03(16) . . . . ?
N2 C1 N1 C24 -178.08(12) . . . . ?
N2 C3 C2 N1 0.28(15) . . . . ?
N2 C3 C2 C7 -178.54(13) . . . . ?
C37 Si1 C31 C36 25.39(13) . . . . ?
C37 Si1 C31 C32 -156.42(12) . . . . ?
C37 C38 C39 C40 -0.3(2) . . . . ?
C37 C43 C42 C40 -0.4(3) . . . . ?
C1 N2 C3 C4 -179.52(15) . . . . ?
C1 N2 C3 C2 0.35(16) . . . . ?
C1 N2 C21 C22 117.35(15) . . . . ?
C1 N2 C21 C23 -114.95(15) . . . . ?
C1 N1 C2 C3 -0.82(16) . . . . ?
C1 N1 C2 C7 177.81(16) . . . . ?
C1 N1 C24 C26 117.65(15) . . . . ?
C1 N1 C24 C25 -115.98(15) . . . . ?
C4 C3 C2 N1 -179.83(13) . . . . ?
C4 C3 C2 C7 1.3(2) . . . . ?
C10 N4 C8 Al2 178.67(10) . . . . ?
C10 N4 C8 N3 0.27(15) . . . . ?
C10 N4 C18 C19 -61.85(17) . . . . ?
C10 N4 C18 C20 66.04(17) . . . . ?
C38 C37 C43 C42 -0.3(2) . . . . ?
C38 C39 C40 C42 -0.4(2) . . . . ?
N1 C2 C7 C6 -178.49(16) . . . . ?
C48 Si2 C54 C55 -103.98(13) . . . . ?
C48 Si2 C54 C59 75.13(13) . . . . ?
C48 C49 C50 C51 -0.8(2) . . . . ?
C44 Si2 C48 C53 -84.28(12) . . . . ?
C44 Si2 C48 C49 92.34(13) . . . . ?
C44 Si2 C54 C55 11.30(15) . . . . ?
C44 Si2 C54 C59 -169.59(12) . . . . ?
C54 Si2 C48 C53 34.97(13) . . . . ?
C54 Si2 C48 C49 -148.41(12) . . . . ?
C54 C55 C56 C57 -0.6(2) . . . . ?
C54 C59 C58 C57 0.0(3) . . . . ?
C14 C13 C12 C11 1.1(3) . . . . ?
C9 N3 C8 Al2 -178.31(10) . . . . ?
C9 N3 C8 N4 0.05(15) . . . . ?
C9 N3 C15 C17 -63.97(18) . . . . ?
C9 N3 C15 C16 63.13(18) . . . . ?
C9 C10 C11 C12 -1.7(2) . . . . ?
C9 C14 C13 C12 -1.4(2) . . . . ?
C55 C54 C59 C58 0.7(2) . . . . ?
C36 C35 C34 C33 -1.3(2) . . . . ?
C3 N2 C1 Al1 175.01(10) . . . . ?
C3 N2 C1 N1 -0.85(15) . . . . ?
C3 N2 C21 C22 -62.04(18) . . . . ?
C3 N2 C21 C23 65.66(18) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C3 C2 C7 C6 0.0(2) . . . . ?
C13 C14 C9 N3 -175.86(15) . . . . ?
C13 C14 C9 C10 0.3(2) . . . . ?
C13 C12 C11 C10 0.5(2) . . . . ?
C2 N1 C24 C26 -61.34(19) . . . . ?
C2 N1 C24 C25 65.03(18) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
C59 C54 C55 C56 -0.4(2) . . . . ?
C52 C51 C50 C49 -0.2(2) . . . . ?
C43 C37 C38 C39 0.6(2) . . . . ?
C43 C42 C40 C39 0.8(3) . . . . ?
C11 C10 C9 N3 178.31(13) . . . . ?
C11 C10 C9 C14 1.3(2) . . . . ?
C27 Si1 C37 C38 -76.17(13) . . . . ?
C27 Si1 C37 C43 101.05(13) . . . . ?
C27 Si1 C31 C36 140.31(12) . . . . ?
C27 Si1 C31 C32 -41.50(14) . . . . ?
C18 N4 C8 Al2 3.37(19) . . . . ?
C18 N4 C8 N3 -175.03(12) . . . . ?
C18 N4 C10 C9 174.69(12) . . . . ?
C18 N4 C10 C11 -2.8(2) . . . . ?
C53 C48 C49 C50 1.4(2) . . . . ?
C53 C52 C51 C50 0.5(2) . . . . ?
C31 Si1 C37 C38 41.33(14) . . . . ?
C31 Si1 C37 C43 -141.45(12) . . . . ?
C31 C36 C35 C34 -1.0(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C51 C52 C53 C48 0.1(2) . . . . ?
C35 C36 C31 Si1 -179.25(12) . . . . ?
C35 C36 C31 C32 2.5(2) . . . . ?
C7 C6 C5 C4 1.1(3) . . . . ?
C15 N3 C8 Al2 3.0(2) . . . . ?
C15 N3 C8 N4 -178.68(12) . . . . ?
C15 N3 C9 C10 178.38(13) . . . . ?
C15 N3 C9 C14 -5.0(2) . . . . ?
C49 C48 C53 C52 -1.0(2) . . . . ?
C33 C32 C31 Si1 179.94(12) . . . . ?
C33 C32 C31 C36 -1.8(2) . . . . ?
C21 N2 C1 Al1 -4.46(19) . . . . ?
C21 N2 C1 N1 179.68(12) . . . . ?
C21 N2 C3 C4 -0.1(2) . . . . ?
C21 N2 C3 C2 179.81(13) . . . . ?
C56 C57 C58 C59 -1.0(3) . . . . ?
C24 N1 C2 C3 178.28(13) . . . . ?
C24 N1 C2 C7 -3.1(3) . . . . ?
C62 O1 C60 C61 -178.18(15) . . . . ?
C5 C4 C3 N2 178.42(15) . . . . ?
C5 C4 C3 C2 -1.4(2) . . . . ?
C5 C6 C7 C2 -1.2(2) . . . . ?
C58 C57 C56 C55 1.3(2) . . . . ?
C60 O1 C62 C63 -179.97(17) . . . . ?

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

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 1427009'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H72 Ga2 N4 P2 Si2'
_chemical_formula_sum            'C50 H72 Ga2 N4 P2 Si2'
_chemical_formula_weight         986.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.867(2)
_cell_length_b                   17.8620(17)
_cell_length_c                   29.774(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10565.4(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.122
_cell_measurement_theta_min      2.280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8789.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            138525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.191
_diffrn_reflns_theta_min         2.280
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8859
_reflns_number_total             11716
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         11716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+9.9130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C4(H4), C16(H16), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C3(H3), C24(H24), C26(H26), C25(H25), C44(H44), C31(H31), C2(H2),
 C12(H12), C40(H40), C30(H30), C28(H28), C32(H32), C50(H50), C27(H27), C41(H41),
  C46(H46), C33(H33), C11(H11), C48(H48), C49(H49), C42(H42), C47(H47), C43(H43)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C9(H9A,H9B,
 H9C), C15(H15A,H15B,H15C), C5(H5A,H5B,H5C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C18(H18A,
 H18B,H18C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga2 Ga 0.32217(2) 0.36013(2) 0.60272(2) 0.01161(6) Uani 1 1 d . . . . .
Ga1 Ga 0.43340(2) 0.24519(2) 0.60730(2) 0.01139(6) Uani 1 1 d . . . . .
P2 P 0.40375(3) 0.33974(3) 0.65929(2) 0.01284(12) Uani 1 1 d . . . . .
P1 P 0.40683(3) 0.33002(3) 0.54912(2) 0.01176(12) Uani 1 1 d . . . . .
Si1 Si 0.38163(3) 0.28353(3) 0.48226(2) 0.01035(12) Uani 1 1 d . . . . .
Si2 Si 0.35765(3) 0.28848(4) 0.71950(2) 0.01470(13) Uani 1 1 d . . . . .
N3 N 0.58492(9) 0.27613(11) 0.61222(6) 0.0173(4) Uani 1 1 d . . . . .
C1 C 0.29970(11) 0.47268(12) 0.60251(7) 0.0138(4) Uani 1 1 d . . . . .
N4 N 0.56840(9) 0.15960(11) 0.59892(7) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.53546(11) 0.22503(12) 0.60647(7) 0.0134(4) Uani 1 1 d . . . . .
N1 N 0.23935(9) 0.50602(10) 0.60954(6) 0.0169(4) Uani 1 1 d . . . . .
C23 C 0.33763(10) 0.36055(12) 0.44931(7) 0.0125(4) Uani 1 1 d . . . . .
C13 C 0.57428(12) 0.35707(13) 0.61916(8) 0.0211(5) Uani 1 1 d . . . . .
H13 H 0.5250 0.3656 0.6238 0.025 Uiso 1 1 calc R . . . .
C19 C 0.32433(11) 0.19744(12) 0.47953(7) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.34314(9) 0.52968(10) 0.59509(6) 0.0160(4) Uani 1 1 d . . . . .
C34 C 0.52366(11) 0.25590(13) 0.47942(8) 0.0178(5) Uani 1 1 d . . . . .
H34 H 0.5219 0.2688 0.5104 0.021 Uiso 1 1 calc R . . . .
C29 C 0.46420(10) 0.25694(12) 0.45424(7) 0.0134(4) Uani 1 1 d . . . . .
C3 C 0.24507(13) 0.58266(13) 0.60598(9) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.2098 0.6182 0.6093 0.029 Uiso 1 1 calc R . . . .
C24 C 0.34034(12) 0.36864(13) 0.40265(8) 0.0202(5) Uani 1 1 d . . . . .
H24 H 0.3675 0.3352 0.3857 0.024 Uiso 1 1 calc R . . . .
C26 C 0.26509(12) 0.47406(13) 0.40388(8) 0.0193(5) Uani 1 1 d . . . . .
H26 H 0.2408 0.5122 0.3886 0.023 Uiso 1 1 calc R . . . .
C4 C 0.41606(11) 0.52202(13) 0.58694(8) 0.0192(5) Uani 1 1 d . . . . .
H4 H 0.4279 0.4678 0.5899 0.023 Uiso 1 1 calc R . . . .
C25 C 0.30464(13) 0.42393(14) 0.38028(8) 0.0229(5) Uani 1 1 d . . . . .
H25 H 0.3074 0.4274 0.3485 0.027 Uiso 1 1 calc R . . . .
C44 C 0.37923(17) 0.14740(17) 0.76525(10) 0.0423(8) Uani 1 1 d . . . . .
H44 H 0.3358 0.1548 0.7778 0.051 Uiso 1 1 calc R . . . .
C31 C 0.53161(12) 0.21683(14) 0.39015(8) 0.0234(5) Uani 1 1 d . . . . .
H31 H 0.5339 0.2031 0.3594 0.028 Uiso 1 1 calc R . . . .
C21 C 0.31243(12) 0.17181(13) 0.43102(8) 0.0188(5) Uani 1 1 d . . . . .
H21A H 0.2990 0.2148 0.4127 0.028 Uiso 1 1 calc GR . . . .
H21B H 0.2767 0.1340 0.4305 0.028 Uiso 1 1 calc GR . . . .
H21C H 0.3540 0.1502 0.4189 0.028 Uiso 1 1 calc GR . . . .
C16 C 0.53657(12) 0.08716(13) 0.58851(9) 0.0234(5) Uani 1 1 d . . . . .
H16 H 0.4867 0.0935 0.5912 0.028 Uiso 1 1 calc R . . . .
C45 C 0.26568(11) 0.26340(14) 0.71446(7) 0.0199(5) Uani 1 1 d . . . . .
C22 C 0.35744(13) 0.13305(13) 0.50555(8) 0.0231(5) Uani 1 1 d . . . . .
H22A H 0.4005 0.1202 0.4915 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.3278 0.0892 0.5051 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.3652 0.1485 0.5367 0.035 Uiso 1 1 calc GR . . . .
C20 C 0.25637(12) 0.21687(14) 0.50095(8) 0.0210(5) Uani 1 1 d . . . . .
H20A H 0.2635 0.2334 0.5320 0.032 Uiso 1 1 calc GR . . . .
H20B H 0.2273 0.1725 0.5008 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.2349 0.2571 0.4838 0.032 Uiso 1 1 calc GR . . . .
C39 C 0.40498(13) 0.20047(14) 0.73589(8) 0.0212(5) Uani 1 1 d . . . . .
C7 C 0.17568(12) 0.46676(13) 0.61955(8) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.1864 0.4129 0.6252 0.024 Uiso 1 1 calc R . . . .
C2 C 0.30978(12) 0.59773(13) 0.59689(9) 0.0242(6) Uani 1 1 d . . . . .
H2 H 0.3291 0.6459 0.5925 0.029 Uiso 1 1 calc R . . . .
C12 C 0.63711(12) 0.17059(15) 0.60009(10) 0.0335(7) Uani 1 1 d . . . . .
H12 H 0.6708 0.1336 0.5957 0.040 Uiso 1 1 calc R . . . .
C35 C 0.36975(13) 0.35882(15) 0.76801(8) 0.0246(6) Uani 1 1 d . . . . .
C40 C 0.46996(12) 0.18697(14) 0.71999(8) 0.0225(5) Uani 1 1 d . . . . .
H40 H 0.4900 0.2226 0.7004 0.027 Uiso 1 1 calc R . . . .
C30 C 0.47009(12) 0.23550(13) 0.40903(8) 0.0205(5) Uani 1 1 d . . . . .
H30 H 0.4308 0.2337 0.3909 0.025 Uiso 1 1 calc R . . . .
C28 C 0.29707(12) 0.41194(13) 0.47212(8) 0.0191(5) Uani 1 1 d . . . . .
H28 H 0.2937 0.4086 0.5039 0.023 Uiso 1 1 calc R . . . .
C32 C 0.58955(12) 0.21801(13) 0.41580(9) 0.0228(5) Uani 1 1 d . . . . .
H32 H 0.6319 0.2062 0.4027 0.027 Uiso 1 1 calc R . . . .
C9 C 0.14364(14) 0.49863(15) 0.66181(10) 0.0339(7) Uani 1 1 d . . . . .
H9A H 0.1758 0.4958 0.6867 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.1033 0.4697 0.6693 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.1312 0.5510 0.6567 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.61095(18) 0.38233(17) 0.66134(10) 0.0440(8) Uani 1 1 d . . . . .
H15A H 0.5970 0.3511 0.6867 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.5998 0.4347 0.6676 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.6596 0.3775 0.6568 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.43229(15) 0.54623(16) 0.53936(9) 0.0341(7) Uani 1 1 d . . . . .
H5A H 0.4081 0.5142 0.5181 0.051 Uiso 1 1 calc GR . . . .
H5B H 0.4808 0.5417 0.5342 0.051 Uiso 1 1 calc GR . . . .
H5C H 0.4185 0.5984 0.5351 0.051 Uiso 1 1 calc GR . . . .
C38 C 0.44524(14) 0.36131(17) 0.77900(9) 0.0363(7) Uani 1 1 d . . . . .
H38A H 0.4602 0.3117 0.7889 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.4533 0.3978 0.8030 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.4705 0.3760 0.7521 0.054 Uiso 1 1 calc GR . . . .
C50 C 0.21524(13) 0.31711(16) 0.71621(10) 0.0339(7) Uani 1 1 d . . . . .
H50 H 0.2276 0.3681 0.7199 0.041 Uiso 1 1 calc R . . . .
C27 C 0.26165(12) 0.46766(13) 0.44992(8) 0.0217(5) Uani 1 1 d . . . . .
H27 H 0.2348 0.5017 0.4666 0.026 Uiso 1 1 calc R . . . .
C36 C 0.33140(16) 0.33418(18) 0.81000(9) 0.0399(7) Uani 1 1 d . . . . .
H36A H 0.2830 0.3334 0.8036 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.3404 0.3694 0.8345 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.3462 0.2839 0.8188 0.060 Uiso 1 1 calc GR . . . .
C41 C 0.50628(15) 0.12382(16) 0.73160(9) 0.0319(7) Uani 1 1 d . . . . .
H41 H 0.5504 0.1167 0.7201 0.038 Uiso 1 1 calc R . . . .
C37 C 0.34796(15) 0.43854(15) 0.75505(9) 0.0320(6) Uani 1 1 d . . . . .
H37A H 0.3704 0.4532 0.7271 0.048 Uiso 1 1 calc GR . . . .
H37B H 0.3605 0.4734 0.7791 0.048 Uiso 1 1 calc GR . . . .
H37C H 0.2991 0.4398 0.7507 0.048 Uiso 1 1 calc GR . . . .
C46 C 0.24408(14) 0.19003(17) 0.70769(10) 0.0384(7) Uani 1 1 d . . . . .
H46 H 0.2767 0.1514 0.7053 0.046 Uiso 1 1 calc R . . . .
C8 C 0.12936(13) 0.47076(15) 0.57915(9) 0.0286(6) Uani 1 1 d . . . . .
H8A H 0.1182 0.5232 0.5729 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.0880 0.4428 0.5855 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.1519 0.4488 0.5530 0.043 Uiso 1 1 calc GR . . . .
C33 C 0.58504(11) 0.23663(13) 0.46060(9) 0.0231(5) Uani 1 1 d . . . . .
H33 H 0.6244 0.2363 0.4788 0.028 Uiso 1 1 calc R . . . .
C11 C 0.64720(12) 0.24308(15) 0.60861(10) 0.0324(6) Uani 1 1 d . . . . .
H11 H 0.6895 0.2673 0.6116 0.039 Uiso 1 1 calc R . . . .
C14 C 0.59555(14) 0.40000(15) 0.57774(9) 0.0310(6) Uani 1 1 d . . . . .
H14A H 0.6432 0.3901 0.5715 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.5890 0.4537 0.5828 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.5682 0.3840 0.5521 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.55817(16) 0.02731(15) 0.62148(10) 0.0364(7) Uani 1 1 d . . . . .
H18A H 0.6069 0.0198 0.6192 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.5349 -0.0197 0.6145 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.5467 0.0431 0.6521 0.055 Uiso 1 1 calc GR . . . .
C6 C 0.45511(13) 0.56483(16) 0.62226(10) 0.0349(7) Uani 1 1 d . . . . .
H6A H 0.4444 0.6183 0.6200 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.5035 0.5574 0.6175 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.4427 0.5465 0.6522 0.052 Uiso 1 1 calc GR . . . .
C17 C 0.55209(17) 0.06471(16) 0.54066(9) 0.0399(7) Uani 1 1 d . . . . .
H17A H 0.5368 0.1041 0.5202 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.5288 0.0178 0.5336 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.6007 0.0576 0.5372 0.060 Uiso 1 1 calc GR . . . .
C48 C 0.12788(14) 0.22623(18) 0.70745(9) 0.0381(7) Uani 1 1 d . . . . .
H48 H 0.0815 0.2135 0.7059 0.046 Uiso 1 1 calc R . . . .
C49 C 0.14736(14) 0.29925(18) 0.71280(10) 0.0397(7) Uani 1 1 d . . . . .
H49 H 0.1144 0.3377 0.7142 0.048 Uiso 1 1 calc R . . . .
C42 C 0.47849(18) 0.07156(17) 0.75968(10) 0.0452(8) Uani 1 1 d . . . . .
H42 H 0.5026 0.0274 0.7672 0.054 Uiso 1 1 calc R . . . .
C47 C 0.17634(16) 0.17173(19) 0.70435(12) 0.0472(8) Uani 1 1 d . . . . .
H47 H 0.1634 0.1211 0.6999 0.057 Uiso 1 1 calc R . . . .
C43 C 0.4153(2) 0.08399(19) 0.77672(12) 0.0595(11) Uani 1 1 d . . . . .
H43 H 0.3961 0.0485 0.7967 0.071 Uiso 1 1 calc R . . . .
H H 0.2558(13) 0.3186(14) 0.6023(8) 0.024(7) Uiso 1 1 d . . . . .
HA H 0.4012(13) 0.1675(14) 0.6136(8) 0.026(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga2 Ga1 3.0193(4) . ?
Ga2 P2 2.3656(6) . ?
Ga2 P1 2.3799(6) . ?
Ga2 C1 2.059(2) . ?
Ga2 H 1.51(3) . ?
Ga1 P2 2.3654(6) . ?
Ga1 P1 2.3610(6) . ?
Ga1 C10 2.060(2) . ?
Ga1 HA 1.54(3) . ?
P2 Si2 2.2115(8) . ?
P1 Si1 2.2143(8) . ?
Si1 C23 1.903(2) . ?
Si1 C19 1.915(2) . ?
Si1 C29 1.901(2) . ?
Si2 C45 1.887(2) . ?
Si2 C39 1.896(2) . ?
Si2 C35 1.929(3) . ?
N3 C10 1.352(3) . ?
N3 C13 1.476(3) . ?
N3 C11 1.375(3) . ?
C1 N1 1.355(3) . ?
C1 N2 1.353(3) . ?
N4 C10 1.358(3) . ?
N4 C16 1.473(3) . ?
N4 C12 1.380(3) . ?
N1 C3 1.378(3) . ?
N1 C7 1.477(3) . ?
C23 C24 1.398(3) . ?
C23 C28 1.398(3) . ?
C13 H13 1.0000 . ?
C13 C15 1.520(4) . ?
C13 C14 1.512(3) . ?
C19 C21 1.533(3) . ?
C19 C22 1.535(3) . ?
C19 C20 1.533(3) . ?
N2 C4 1.475(3) . ?
N2 C2 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C29 1.399(3) . ?
C34 C33 1.385(3) . ?
C29 C30 1.404(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.341(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(3) . ?
C26 C27 1.377(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.516(3) . ?
C4 C6 1.514(3) . ?
C25 H25 0.9500 . ?
C44 H44 0.9500 . ?
C44 C39 1.387(4) . ?
C44 C43 1.383(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(3) . ?
C31 C32 1.382(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C18 1.514(4) . ?
C16 C17 1.512(4) . ?
C45 C50 1.388(4) . ?
C45 C46 1.394(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C39 C40 1.396(3) . ?
C7 H7 1.0000 . ?
C7 C9 1.521(4) . ?
C7 C8 1.516(3) . ?
C2 H2 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.334(4) . ?
C35 C38 1.536(4) . ?
C35 C36 1.529(4) . ?
C35 C37 1.538(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(3) . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.390(4) . ?
C27 H27 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.369(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.389(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C33 H33 0.9500 . ?
C11 H11 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.370(4) . ?
C48 C47 1.372(4) . ?
C49 H49 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.372(5) . ?
C47 H47 0.9500 . ?
C43 H43 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
Ga1 Ga2 H 107.7(9) . . ?
P2 Ga2 Ga1 50.340(15) . . ?
P2 Ga2 P1 87.62(2) . . ?
P2 Ga2 H 121.8(9) . . ?
P1 Ga2 Ga1 50.167(15) . . ?
P1 Ga2 H 120.0(9) . . ?
C1 Ga2 Ga1 145.34(6) . . ?
C1 Ga2 P2 107.51(6) . . ?
C1 Ga2 P1 111.83(6) . . ?
C1 Ga2 H 106.8(9) . . ?
Ga2 Ga1 HA 108.3(10) . . ?
P2 Ga1 Ga2 50.346(15) . . ?
P2 Ga1 HA 117.4(9) . . ?
P1 Ga1 Ga2 50.717(15) . . ?
P1 Ga1 P2 88.06(2) . . ?
P1 Ga1 HA 125.1(9) . . ?
C10 Ga1 Ga2 147.02(6) . . ?
C10 Ga1 P2 112.20(6) . . ?
C10 Ga1 P1 108.88(6) . . ?
C10 Ga1 HA 104.7(10) . . ?
Ga1 P2 Ga2 79.31(2) . . ?
Si2 P2 Ga2 110.93(3) . . ?
Si2 P2 Ga1 109.75(3) . . ?
Ga1 P1 Ga2 79.116(19) . . ?
Si1 P1 Ga2 121.85(3) . . ?
Si1 P1 Ga1 118.00(3) . . ?
C23 Si1 P1 107.24(7) . . ?
C23 Si1 C19 106.60(10) . . ?
C19 Si1 P1 118.28(7) . . ?
C29 Si1 P1 107.05(7) . . ?
C29 Si1 C23 110.54(10) . . ?
C29 Si1 C19 107.08(10) . . ?
C45 Si2 P2 115.78(7) . . ?
C45 Si2 C39 107.68(11) . . ?
C45 Si2 C35 109.55(11) . . ?
C39 Si2 P2 110.28(8) . . ?
C39 Si2 C35 106.58(11) . . ?
C35 Si2 P2 106.60(8) . . ?
C10 N3 C13 125.10(19) . . ?
C10 N3 C11 110.75(19) . . ?
C11 N3 C13 124.09(19) . . ?
N1 C1 Ga2 128.34(16) . . ?
N2 C1 Ga2 126.65(16) . . ?
N2 C1 N1 105.01(18) . . ?
C10 N4 C16 125.72(19) . . ?
C10 N4 C12 110.5(2) . . ?
C12 N4 C16 123.7(2) . . ?
N3 C10 Ga1 126.59(16) . . ?
N3 C10 N4 104.58(18) . . ?
N4 C10 Ga1 128.81(16) . . ?
C1 N1 C3 110.59(19) . . ?
C1 N1 C7 125.48(18) . . ?
C3 N1 C7 123.92(19) . . ?
C24 C23 Si1 124.72(17) . . ?
C28 C23 Si1 119.28(16) . . ?
C28 C23 C24 115.9(2) . . ?
N3 C13 H13 108.0 . . ?
N3 C13 C15 109.7(2) . . ?
N3 C13 C14 110.0(2) . . ?
C15 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C14 C13 C15 112.9(2) . . ?
C21 C19 Si1 111.80(15) . . ?
C21 C19 C22 108.53(18) . . ?
C22 C19 Si1 109.00(15) . . ?
C20 C19 Si1 108.91(15) . . ?
C20 C19 C21 108.88(18) . . ?
C20 C19 C22 109.70(19) . . ?
C1 N2 C4 125.69(19) . . ?
C1 N2 C2 110.41(19) . . ?
C2 N2 C4 123.88(19) . . ?
C29 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C29 122.0(2) . . ?
C34 C29 Si1 119.79(16) . . ?
C34 C29 C30 116.1(2) . . ?
C30 C29 Si1 124.11(17) . . ?
N1 C3 H3 126.5 . . ?
C2 C3 N1 107.1(2) . . ?
C2 C3 H3 126.5 . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.1(2) . . ?
C25 C24 H24 118.9 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C27 C26 C25 118.7(2) . . ?
N2 C4 H4 107.9 . . ?
N2 C4 C5 109.6(2) . . ?
N2 C4 C6 110.0(2) . . ?
C5 C4 H4 107.9 . . ?
C6 C4 H4 107.9 . . ?
C6 C4 C5 113.3(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C39 121.6(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.5(2) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C16 H16 108.0 . . ?
N4 C16 C18 111.2(2) . . ?
N4 C16 C17 110.1(2) . . ?
C18 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C17 C16 C18 111.5(2) . . ?
C50 C45 Si2 122.1(2) . . ?
C50 C45 C46 115.7(2) . . ?
C46 C45 Si2 122.19(19) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C44 C39 Si2 123.1(2) . . ?
C44 C39 C40 115.9(2) . . ?
C40 C39 Si2 120.97(18) . . ?
N1 C7 H7 108.0 . . ?
N1 C7 C9 110.4(2) . . ?
N1 C7 C8 109.72(19) . . ?
C9 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
C8 C7 C9 112.6(2) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.9(2) . . ?
C3 C2 H2 126.6 . . ?
N4 C12 H12 126.5 . . ?
C11 C12 N4 107.0(2) . . ?
C11 C12 H12 126.5 . . ?
C38 C35 Si2 107.46(17) . . ?
C38 C35 C37 107.6(2) . . ?
C36 C35 Si2 111.26(19) . . ?
C36 C35 C38 108.7(2) . . ?
C36 C35 C37 109.4(2) . . ?
C37 C35 Si2 112.33(17) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.6(2) . . ?
C41 C40 H40 118.7 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.9(2) . . ?
C31 C30 H30 119.1 . . ?
C23 C28 H28 118.9 . . ?
C27 C28 C23 122.2(2) . . ?
C27 C28 H28 118.9 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(2) . . ?
C33 C32 H32 120.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C45 C50 H50 118.7 . . ?
C45 C50 C49 122.6(3) . . ?
C49 C50 H50 118.7 . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.0(3) . . ?
C47 C46 H46 119.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
N3 C11 H11 126.4 . . ?
C12 C11 N3 107.2(2) . . ?
C12 C11 H11 126.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C49 C48 H48 120.5 . . ?
C49 C48 C47 119.0(3) . . ?
C47 C48 H48 120.5 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.1(3) . . ?
C48 C49 H49 120.0 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.0(3) . . ?
C43 C42 H42 120.5 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga2 C1 N1 C3 -179.15(17) . . . . ?
Ga2 C1 N1 C7 0.7(3) . . . . ?
Ga2 C1 N2 C4 -1.9(3) . . . . ?
Ga2 C1 N2 C2 179.08(16) . . . . ?
P2 Si2 C45 C50 -75.7(2) . . . . ?
P2 Si2 C45 C46 102.7(2) . . . . ?
P2 Si2 C39 C44 -164.5(2) . . . . ?
P2 Si2 C39 C40 18.0(2) . . . . ?
Si1 C23 C24 C25 176.94(19) . . . . ?
Si1 C23 C28 C27 -177.56(19) . . . . ?
Si1 C29 C30 C31 179.80(19) . . . . ?
Si2 C45 C50 C49 -179.6(2) . . . . ?
Si2 C45 C46 C47 179.5(2) . . . . ?
Si2 C39 C40 C41 179.3(2) . . . . ?
C1 N1 C3 C2 -0.4(3) . . . . ?
C1 N1 C7 C9 127.1(2) . . . . ?
C1 N1 C7 C8 -108.2(2) . . . . ?
C1 N2 C4 C5 113.7(2) . . . . ?
C1 N2 C4 C6 -121.1(2) . . . . ?
C1 N2 C2 C3 0.6(3) . . . . ?
N4 C12 C11 N3 -0.5(3) . . . . ?
C10 N3 C13 C15 126.6(2) . . . . ?
C10 N3 C13 C14 -108.6(3) . . . . ?
C10 N3 C11 C12 0.6(3) . . . . ?
C10 N4 C16 C18 -124.2(3) . . . . ?
C10 N4 C16 C17 111.7(3) . . . . ?
C10 N4 C12 C11 0.3(3) . . . . ?
N1 C1 N2 C4 178.2(2) . . . . ?
N1 C1 N2 C2 -0.8(2) . . . . ?
N1 C3 C2 N2 -0.1(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C23 C28 C27 C26 0.3(4) . . . . ?
C13 N3 C10 Ga1 -1.5(3) . . . . ?
C13 N3 C10 N4 176.7(2) . . . . ?
C13 N3 C11 C12 -176.6(2) . . . . ?
N2 C1 N1 C3 0.7(3) . . . . ?
N2 C1 N1 C7 -179.4(2) . . . . ?
C34 C29 C30 C31 -2.1(3) . . . . ?
C29 C34 C33 C32 0.3(4) . . . . ?
C3 N1 C7 C9 -53.0(3) . . . . ?
C3 N1 C7 C8 71.6(3) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C4 N2 C2 C3 -178.4(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C44 C39 C40 C41 1.6(4) . . . . ?
C31 C32 C33 C34 -1.8(4) . . . . ?
C16 N4 C10 Ga1 1.3(3) . . . . ?
C16 N4 C10 N3 -176.9(2) . . . . ?
C16 N4 C12 C11 177.3(2) . . . . ?
C45 Si2 C39 C44 -37.3(3) . . . . ?
C45 Si2 C39 C40 145.23(19) . . . . ?
C45 C50 C49 C48 0.0(5) . . . . ?
C45 C46 C47 C48 0.3(5) . . . . ?
C39 Si2 C45 C50 160.4(2) . . . . ?
C39 Si2 C45 C46 -21.2(2) . . . . ?
C39 C44 C43 C42 0.6(6) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C7 N1 C3 C2 179.8(2) . . . . ?
C2 N2 C4 C5 -67.5(3) . . . . ?
C2 N2 C4 C6 57.8(3) . . . . ?
C12 N4 C10 Ga1 178.31(19) . . . . ?
C12 N4 C10 N3 0.1(3) . . . . ?
C12 N4 C16 C18 59.2(3) . . . . ?
C12 N4 C16 C17 -64.9(3) . . . . ?
C35 Si2 C45 C50 44.8(2) . . . . ?
C35 Si2 C45 C46 -136.7(2) . . . . ?
C35 Si2 C39 C44 80.2(3) . . . . ?
C35 Si2 C39 C40 -97.3(2) . . . . ?
C40 C41 C42 C43 -1.6(5) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C28 C23 C24 C25 -0.4(3) . . . . ?
C32 C31 C30 C29 0.7(4) . . . . ?
C50 C45 C46 C47 -2.0(4) . . . . ?
C27 C26 C25 C24 -0.3(4) . . . . ?
C41 C42 C43 C44 1.3(6) . . . . ?
C46 C45 C50 C49 1.8(4) . . . . ?
C33 C34 C29 Si1 179.75(18) . . . . ?
C33 C34 C29 C30 1.5(3) . . . . ?
C11 N3 C10 Ga1 -178.67(18) . . . . ?
C11 N3 C10 N4 -0.4(3) . . . . ?
C11 N3 C13 C15 -56.7(3) . . . . ?
C11 N3 C13 C14 68.2(3) . . . . ?
C49 C48 C47 C46 1.6(5) . . . . ?
C47 C48 C49 C50 -1.7(5) . . . . ?
C43 C44 C39 Si2 -179.6(3) . . . . ?
C43 C44 C39 C40 -2.0(5) . . . . ?

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

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 1427010'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H76 Ga2 N4 P2 Si2, C7 H8'
_chemical_formula_sum            'C65 H84 Ga2 N4 P2 Si2'
_chemical_formula_weight         1178.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.400(10)
_cell_length_b                   20.163(6)
_cell_length_c                   19.244(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.09(5)
_cell_angle_gamma                90
_cell_volume                     6348(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    575
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      1.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46825
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.746
_diffrn_reflns_theta_min         1.465
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9107
_reflns_number_total             13403
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.271
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         13403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1483
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C15(H15), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25),
 C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61), C62(H62),
  C63(H63), C64(H64), C65(H65)
2.c Fitted hexagon refined as free rotating group:
 C60(C61,C62,C63,C64,C65)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9339(2) 0.69596(18) 0.4997(2) 0.0208(7) Uani 1 1 d . . . . .
C2 C 1.0034(2) 0.76647(19) 0.5940(2) 0.0277(8) Uani 1 1 d . . . . .
H2 H 0.9466 0.7846 0.5944 0.033 Uiso 1 1 calc R . . . .
C3 C 1.0581(3) 0.8228(2) 0.5720(3) 0.0394(11) Uani 1 1 d . . . . .
H3A H 1.1148 0.8073 0.5732 0.059 Uiso 1 1 calc GR . . . .
H3B H 1.0543 0.8602 0.6042 0.059 Uiso 1 1 calc GR . . . .
H3C H 1.0403 0.8370 0.5247 0.059 Uiso 1 1 calc GR . . . .
C4 C 1.0266(3) 0.7395(2) 0.6665(2) 0.0331(9) Uani 1 1 d . . . . .
H4A H 0.9882 0.7044 0.6775 0.050 Uiso 1 1 calc GR . . . .
H4B H 1.0244 0.7754 0.7007 0.050 Uiso 1 1 calc GR . . . .
H4C H 1.0821 0.7214 0.6681 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.9033(2) 0.6172(2) 0.4007(2) 0.0261(8) Uani 1 1 d . . . . .
H5 H 0.8480 0.6376 0.4033 0.031 Uiso 1 1 calc R . . . .
C6 C 0.9321(3) 0.6341(2) 0.3296(2) 0.0345(10) Uani 1 1 d . . . . .
H6A H 0.9345 0.6824 0.3244 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.8938 0.6156 0.2932 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.9866 0.6153 0.3253 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.8940(3) 0.5431(2) 0.4139(3) 0.0367(10) Uani 1 1 d . . . . .
H7A H 0.9468 0.5211 0.4104 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.8539 0.5244 0.3791 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.8754 0.5362 0.4606 0.055 Uiso 1 1 calc GR . . . .
C8 C 1.0409(2) 0.63343(19) 0.4696(2) 0.0228(8) Uani 1 1 d . . . . .
C9 C 1.0687(2) 0.67502(19) 0.5245(2) 0.0237(8) Uani 1 1 d . . . . .
C10 C 1.1498(2) 0.6737(2) 0.5516(2) 0.0314(9) Uani 1 1 d . . . . .
H10 H 1.1689 0.7023 0.5885 0.038 Uiso 1 1 calc R . . . .
C11 C 1.2013(2) 0.6287(2) 0.5219(2) 0.0339(10) Uani 1 1 d . . . . .
H11 H 1.2570 0.6263 0.5391 0.041 Uiso 1 1 calc R . . . .
C12 C 1.1731(2) 0.5871(2) 0.4674(2) 0.0318(9) Uani 1 1 d . . . . .
H12 H 1.2099 0.5566 0.4487 0.038 Uiso 1 1 calc R . . . .
C13 C 1.0932(2) 0.5891(2) 0.4402(2) 0.0272(8) Uani 1 1 d . . . . .
H13 H 1.0746 0.5611 0.4027 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5541(2) 0.68359(17) 0.3813(2) 0.0201(7) Uani 1 1 d . . . . .
C15 C 0.6536(2) 0.60792(18) 0.3283(2) 0.0235(8) Uani 1 1 d . . . . .
H15 H 0.6901 0.6269 0.3671 0.028 Uiso 1 1 calc R . . . .
C16 C 0.6521(2) 0.53335(19) 0.3389(2) 0.0300(9) Uani 1 1 d . . . . .
H16A H 0.6267 0.5232 0.3822 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.7081 0.5162 0.3416 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.6205 0.5126 0.2996 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.6878(2) 0.6295(2) 0.2602(2) 0.0283(9) Uani 1 1 d . . . . .
H17A H 0.6559 0.6090 0.2209 0.042 Uiso 1 1 calc GR . . . .
H17B H 0.7450 0.6156 0.2599 0.042 Uiso 1 1 calc GR . . . .
H17C H 0.6845 0.6779 0.2560 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.4304(2) 0.7491(2) 0.4094(2) 0.0264(8) Uani 1 1 d . . . . .
H18 H 0.4697 0.7647 0.4480 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4040(2) 0.8098(2) 0.3662(3) 0.0345(10) Uani 1 1 d . . . . .
H19A H 0.4518 0.8292 0.3460 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.3797 0.8426 0.3960 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.3637 0.7966 0.3287 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.3607(2) 0.7144(2) 0.4426(2) 0.0339(10) Uani 1 1 d . . . . .
H20A H 0.3188 0.7013 0.4064 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.3367 0.7446 0.4755 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.3815 0.6748 0.4676 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.4407(2) 0.66615(18) 0.3095(2) 0.0231(8) Uani 1 1 d . . . . .
C22 C 0.5024(2) 0.62523(17) 0.2879(2) 0.0203(7) Uani 1 1 d . . . . .
C23 C 0.4893(2) 0.58440(18) 0.2296(2) 0.0237(8) Uani 1 1 d . . . . .
H23 H 0.5305 0.5552 0.2156 0.028 Uiso 1 1 calc R . . . .
C24 C 0.4137(2) 0.5884(2) 0.1930(2) 0.0276(8) Uani 1 1 d . . . . .
H24 H 0.4032 0.5619 0.1525 0.033 Uiso 1 1 calc R . . . .
C25 C 0.3525(2) 0.6304(2) 0.2144(2) 0.0286(9) Uani 1 1 d . . . . .
H25 H 0.3014 0.6320 0.1879 0.034 Uiso 1 1 calc R . . . .
C26 C 0.3642(2) 0.66952(19) 0.2726(2) 0.0274(8) Uani 1 1 d . . . . .
H26 H 0.3222 0.6976 0.2872 0.033 Uiso 1 1 calc R . . . .
C27 C 0.5899(2) 0.57218(19) 0.6149(2) 0.0294(9) Uani 1 1 d . . . . .
C28 C 0.5990(3) 0.5030(2) 0.5819(3) 0.0382(11) Uani 1 1 d . . . . .
H28A H 0.6223 0.5078 0.5366 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.5453 0.4819 0.5754 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.6353 0.4756 0.6126 0.057 Uiso 1 1 calc GR . . . .
C29 C 0.5580(3) 0.5652(2) 0.6877(2) 0.0376(10) Uani 1 1 d . . . . .
H29A H 0.5987 0.5420 0.7185 0.056 Uiso 1 1 calc GR . . . .
H29B H 0.5069 0.5399 0.6844 0.056 Uiso 1 1 calc GR . . . .
H29C H 0.5480 0.6094 0.7066 0.056 Uiso 1 1 calc GR . . . .
C30 C 0.5263(3) 0.6115(2) 0.5691(2) 0.0372(10) Uani 1 1 d . . . . .
H30A H 0.5242 0.6573 0.5861 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.4725 0.5909 0.5712 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.5417 0.6115 0.5208 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.6800(2) 0.69197(19) 0.6812(2) 0.0242(8) Uani 1 1 d . . . . .
C32 C 0.6917(2) 0.6817(2) 0.7528(2) 0.0291(9) Uani 1 1 d . . . . .
H32 H 0.7104 0.6397 0.7697 0.035 Uiso 1 1 calc R . . . .
C33 C 0.6763(2) 0.7318(2) 0.8004(2) 0.0323(9) Uani 1 1 d . . . . .
H33 H 0.6844 0.7235 0.8490 0.039 Uiso 1 1 calc R . . . .
C34 C 0.6495(2) 0.7934(2) 0.7769(3) 0.0363(10) Uani 1 1 d . . . . .
H34 H 0.6393 0.8276 0.8091 0.044 Uiso 1 1 calc R . . . .
C35 C 0.6375(3) 0.8048(2) 0.7056(2) 0.0360(10) Uani 1 1 d . . . . .
H35 H 0.6181 0.8466 0.6888 0.043 Uiso 1 1 calc R . . . .
C36 C 0.6540(2) 0.7544(2) 0.6587(2) 0.0287(9) Uani 1 1 d . . . . .
H36 H 0.6473 0.7631 0.6101 0.034 Uiso 1 1 calc R . . . .
C37 C 0.7800(2) 0.57034(18) 0.6599(2) 0.0253(8) Uani 1 1 d . . . . .
C38 C 0.7727(3) 0.5129(2) 0.7003(2) 0.0360(10) Uani 1 1 d . . . . .
H38 H 0.7200 0.4951 0.7062 0.043 Uiso 1 1 calc R . . . .
C39 C 0.8410(3) 0.4818(2) 0.7317(2) 0.0431(12) Uani 1 1 d . . . . .
H39 H 0.8345 0.4431 0.7589 0.052 Uiso 1 1 calc R . . . .
C40 C 0.9179(3) 0.5061(2) 0.7239(2) 0.0436(12) Uani 1 1 d . . . . .
H40 H 0.9643 0.4848 0.7462 0.052 Uiso 1 1 calc R . . . .
C41 C 0.9272(3) 0.5616(2) 0.6836(3) 0.0425(11) Uani 1 1 d . . . . .
H41 H 0.9803 0.5784 0.6775 0.051 Uiso 1 1 calc R . . . .
C42 C 0.8590(3) 0.5931(2) 0.6519(2) 0.0363(10) Uani 1 1 d . . . . .
H42 H 0.8664 0.6312 0.6240 0.044 Uiso 1 1 calc R . . . .
C43 C 0.7027(2) 0.90553(19) 0.3138(2) 0.0274(8) Uani 1 1 d . . . . .
C44 C 0.6152(3) 0.8784(2) 0.3021(3) 0.0449(12) Uani 1 1 d . . . . .
H44A H 0.6161 0.8299 0.3060 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.5923 0.8910 0.2555 0.067 Uiso 1 1 calc GR . . . .
H44C H 0.5812 0.8969 0.3372 0.067 Uiso 1 1 calc GR . . . .
C45 C 0.6994(3) 0.9818(2) 0.3133(2) 0.0378(10) Uani 1 1 d . . . . .
H45A H 0.6655 0.9972 0.3501 0.057 Uiso 1 1 calc GR . . . .
H45B H 0.6757 0.9972 0.2680 0.057 Uiso 1 1 calc GR . . . .
H45C H 0.7548 0.9997 0.3217 0.057 Uiso 1 1 calc GR . . . .
C46 C 0.7508(3) 0.8818(2) 0.2537(2) 0.0387(10) Uani 1 1 d . . . . .
H46A H 0.8073 0.8976 0.2604 0.058 Uiso 1 1 calc GR . . . .
H46B H 0.7256 0.8992 0.2097 0.058 Uiso 1 1 calc GR . . . .
H46C H 0.7504 0.8332 0.2523 0.058 Uiso 1 1 calc GR . . . .
C47 C 0.8676(2) 0.89714(19) 0.3992(2) 0.0230(8) Uani 1 1 d . . . . .
C48 C 0.9250(2) 0.8511(2) 0.3787(2) 0.0307(9) Uani 1 1 d . . . . .
H48 H 0.9075 0.8073 0.3670 0.037 Uiso 1 1 calc R . . . .
C49 C 1.0070(2) 0.8675(2) 0.3749(3) 0.0365(10) Uani 1 1 d . . . . .
H49 H 1.0443 0.8357 0.3594 0.044 Uiso 1 1 calc R . . . .
C50 C 1.0341(3) 0.9309(2) 0.3941(3) 0.0386(11) Uani 1 1 d . . . . .
H50 H 1.0904 0.9419 0.3933 0.046 Uiso 1 1 calc R . . . .
C51 C 0.9790(3) 0.9774(2) 0.4140(2) 0.0356(10) Uani 1 1 d . . . . .
H51 H 0.9970 1.0209 0.4262 0.043 Uiso 1 1 calc R . . . .
C52 C 0.8972(2) 0.9608(2) 0.4162(2) 0.0289(9) Uani 1 1 d . . . . .
H52 H 0.8600 0.9936 0.4298 0.035 Uiso 1 1 calc R . . . .
C53 C 0.7132(2) 0.91538(18) 0.4767(2) 0.0249(8) Uani 1 1 d . . . . .
C54 C 0.6294(3) 0.9241(3) 0.4807(3) 0.0487(13) Uani 1 1 d . . . . .
H54 H 0.5930 0.9070 0.4445 0.058 Uiso 1 1 calc R . . . .
C55 C 0.5972(3) 0.9571(3) 0.5360(3) 0.0600(16) Uani 1 1 d . . . . .
H55 H 0.5397 0.9623 0.5369 0.072 Uiso 1 1 calc R . . . .
C56 C 0.6487(3) 0.9824(3) 0.5898(3) 0.0478(13) Uani 1 1 d . . . . .
H56 H 0.6273 1.0066 0.6267 0.057 Uiso 1 1 calc R . . . .
C57 C 0.7305(3) 0.9718(3) 0.5888(2) 0.0416(11) Uani 1 1 d . . . . .
H57 H 0.7662 0.9870 0.6265 0.050 Uiso 1 1 calc R . . . .
C58 C 0.7625(2) 0.9390(2) 0.5334(2) 0.0319(9) Uani 1 1 d . . . . .
H58 H 0.8200 0.9325 0.5342 0.038 Uiso 1 1 calc R . . . .
C59 C 0.5900(4) 0.2692(4) 0.3133(4) 0.0762(19) Uiso 1 1 d . . . . .
H59A H 0.5342 0.2634 0.2924 0.114 Uiso 1 1 calc GR . . . .
H59B H 0.6283 0.2695 0.2765 0.114 Uiso 1 1 calc GR . . . .
H59C H 0.5938 0.3114 0.3386 0.114 Uiso 1 1 calc GR . . . .
C60 C 0.6098(3) 0.2163(2) 0.3601(3) 0.086(2) Uiso 1 1 d . . . . .
C61 C 0.6905(3) 0.1949(3) 0.3633(3) 0.090(2) Uiso 1 1 d G . . . .
H61 H 0.7280 0.2142 0.3338 0.108 Uiso 1 1 calc R . . . .
C62 C 0.7165(2) 0.1451(3) 0.4097(3) 0.136(4) Uiso 1 1 d G . . . .
H62 H 0.7716 0.1304 0.4119 0.164 Uiso 1 1 calc R . . . .
C63 C 0.6617(3) 0.1168(3) 0.4529(3) 0.094(2) Uiso 1 1 d G . . . .
H63 H 0.6794 0.0827 0.4846 0.113 Uiso 1 1 calc R . . . .
C64 C 0.5809(3) 0.1382(3) 0.4497(3) 0.091(2) Uiso 1 1 d G . . . .
H64 H 0.5435 0.1189 0.4792 0.110 Uiso 1 1 calc R . . . .
C65 C 0.5550(2) 0.1880(3) 0.4033(3) 0.083(2) Uiso 1 1 d G . . . .
H65 H 0.4998 0.2026 0.4011 0.100 Uiso 1 1 calc R . . . .
Ga1 Ga 0.81536(2) 0.73145(2) 0.50646(2) 0.02000(11) Uani 1 1 d . . . . .
Ga2 Ga 0.63839(2) 0.72454(2) 0.45496(2) 0.02019(11) Uani 1 1 d . . . . .
N1 N 1.00130(18) 0.71293(15) 0.54121(17) 0.0220(7) Uani 1 1 d . . . . .
N2 N 0.95776(17) 0.64783(15) 0.45626(16) 0.0209(6) Uani 1 1 d . . . . .
N3 N 0.57110(17) 0.63703(15) 0.33392(17) 0.0205(6) Uani 1 1 d . . . . .
N4 N 0.47469(17) 0.70103(15) 0.36754(17) 0.0223(7) Uani 1 1 d . . . . .
P1 P 0.72230(5) 0.64166(5) 0.51071(5) 0.0205(2) Uani 1 1 d . . . . .
P2 P 0.75222(6) 0.76295(5) 0.39689(5) 0.0210(2) Uani 1 1 d . . . . .
Si1 Si 0.69139(6) 0.62025(5) 0.61834(6) 0.0216(2) Uani 1 1 d . . . . .
Si2 Si 0.75623(6) 0.87272(5) 0.39960(5) 0.0202(2) Uani 1 1 d . . . . .
H H 0.587(2) 0.769(2) 0.496(2) 0.024(10) Uiso 1 1 d . . . . .
HA H 0.814(3) 0.785(2) 0.564(2) 0.035(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Ga1 2.085(4) . ?
C1 N1 1.360(5) . ?
C1 N2 1.357(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.525(6) . ?
C2 C4 1.520(6) . ?
C2 N1 1.481(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C6 1.519(6) . ?
C5 C7 1.524(6) . ?
C5 N2 1.479(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.400(5) . ?
C8 C13 1.387(5) . ?
C8 N2 1.399(4) . ?
C9 C10 1.393(5) . ?
C9 N1 1.400(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(6) . ?
C13 H13 0.9500 . ?
C14 Ga2 2.079(4) . ?
C14 N3 1.351(5) . ?
C14 N4 1.357(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.518(5) . ?
C15 C17 1.527(6) . ?
C15 N3 1.486(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.525(6) . ?
C18 C20 1.521(6) . ?
C18 N4 1.482(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.392(5) . ?
C21 C26 1.399(5) . ?
C21 N4 1.401(5) . ?
C22 C23 1.396(5) . ?
C22 N3 1.402(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.544(6) . ?
C27 C29 1.536(6) . ?
C27 C30 1.537(6) . ?
C27 Si1 1.923(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.393(6) . ?
C31 C36 1.389(6) . ?
C31 Si1 1.903(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(6) . ?
C37 C42 1.393(6) . ?
C37 Si1 1.897(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.539(6) . ?
C43 C45 1.540(6) . ?
C43 C46 1.523(6) . ?
C43 Si2 1.930(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.399(5) . ?
C47 C52 1.403(5) . ?
C47 Si2 1.893(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(6) . ?
C53 C58 1.395(6) . ?
C53 Si2 1.895(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.359(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(6) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.419(8) . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
Ga1 Ga2 3.0024(19) . ?
Ga1 P1 2.3731(12) . ?
Ga1 P2 2.3686(17) . ?
Ga1 HA 1.55(5) . ?
Ga2 P1 2.3722(13) . ?
Ga2 P2 2.3730(16) . ?
Ga2 H 1.50(4) . ?
P1 Si1 2.2097(19) . ?
P2 Si2 2.2149(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 C1 Ga1 126.8(3) . . ?
N2 C1 Ga1 126.5(3) . . ?
N2 C1 N1 106.5(3) . . ?
C3 C2 H2 107.2 . . ?
C4 C2 H2 107.2 . . ?
C4 C2 C3 114.0(3) . . ?
N1 C2 H2 107.2 . . ?
N1 C2 C3 109.7(3) . . ?
N1 C2 C4 111.1(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5 107.1 . . ?
C6 C5 C7 114.3(4) . . ?
C7 C5 H5 107.1 . . ?
N2 C5 H5 107.1 . . ?
N2 C5 C6 110.3(3) . . ?
N2 C5 C7 110.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 121.0(3) . . ?
C13 C8 N2 133.0(3) . . ?
N2 C8 C9 106.0(3) . . ?
C8 C9 N1 106.2(3) . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 N1 132.3(4) . . ?
C9 C10 H10 121.6 . . ?
C11 C10 C9 116.8(4) . . ?
C11 C10 H10 121.6 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 H13 121.2 . . ?
C12 C13 C8 117.7(4) . . ?
C12 C13 H13 121.2 . . ?
N3 C14 Ga2 125.2(2) . . ?
N3 C14 N4 106.8(3) . . ?
N4 C14 Ga2 127.8(3) . . ?
C16 C15 H15 107.1 . . ?
C16 C15 C17 114.1(3) . . ?
C17 C15 H15 107.1 . . ?
N3 C15 H15 107.1 . . ?
N3 C15 C16 111.0(3) . . ?
N3 C15 C17 110.0(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18 107.2 . . ?
C20 C18 H18 107.2 . . ?
C20 C18 C19 114.0(3) . . ?
N4 C18 H18 107.2 . . ?
N4 C18 C19 111.1(3) . . ?
N4 C18 C20 109.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.5(4) . . ?
C22 C21 N4 106.2(3) . . ?
C26 C21 N4 132.2(4) . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 N3 106.2(3) . . ?
C23 C22 N3 132.7(3) . . ?
C22 C23 H23 121.4 . . ?
C24 C23 C22 117.1(3) . . ?
C24 C23 H23 121.4 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.5(4) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(4) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 H26 121.5 . . ?
C25 C26 C21 117.0(4) . . ?
C25 C26 H26 121.5 . . ?
C28 C27 Si1 111.1(3) . . ?
C29 C27 C28 110.0(3) . . ?
C29 C27 C30 108.0(4) . . ?
C29 C27 Si1 111.4(3) . . ?
C30 C27 C28 108.2(4) . . ?
C30 C27 Si1 108.0(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Si1 120.2(3) . . ?
C36 C31 C32 117.5(4) . . ?
C36 C31 Si1 122.2(3) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(4) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 121.8(4) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 Si1 125.3(3) . . ?
C42 C37 C38 116.7(4) . . ?
C42 C37 Si1 118.0(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(5) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.5(4) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.8(4) . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C45 108.8(4) . . ?
C44 C43 Si2 111.5(3) . . ?
C45 C43 Si2 111.2(3) . . ?
C46 C43 C44 107.8(4) . . ?
C46 C43 C45 109.3(4) . . ?
C46 C43 Si2 108.3(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 116.4(3) . . ?
C48 C47 Si2 119.8(3) . . ?
C52 C47 Si2 123.7(3) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 121.9(4) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 118.9 . . ?
C51 C52 C47 122.2(4) . . ?
C51 C52 H52 118.9 . . ?
C54 C53 C58 115.6(4) . . ?
C54 C53 Si2 121.6(3) . . ?
C58 C53 Si2 122.8(3) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.2(5) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.6 . . ?
C57 C56 C55 118.8(4) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.8(4) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 H58 118.9 . . ?
C57 C58 C53 122.2(4) . . ?
C57 C58 H58 118.9 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C61 C60 C59 115.9(5) . . ?
C61 C60 C65 120.0 . . ?
C65 C60 C59 124.1(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C1 Ga1 Ga2 147.95(10) . . ?
C1 Ga1 P1 110.20(11) . . ?
C1 Ga1 P2 112.78(12) . . ?
C1 Ga1 HA 110.3(16) . . ?
Ga2 Ga1 HA 101.7(16) . . ?
P1 Ga1 Ga2 50.73(3) . . ?
P1 Ga1 HA 117.4(17) . . ?
P2 Ga1 Ga2 50.78(4) . . ?
P2 Ga1 P1 89.65(5) . . ?
P2 Ga1 HA 115.1(17) . . ?
C14 Ga2 Ga1 145.44(10) . . ?
C14 Ga2 P1 111.39(10) . . ?
C14 Ga2 P2 108.39(11) . . ?
C14 Ga2 H 102.8(15) . . ?
Ga1 Ga2 H 111.8(15) . . ?
P1 Ga2 Ga1 50.76(3) . . ?
P1 Ga2 P2 89.57(5) . . ?
P1 Ga2 H 121.0(16) . . ?
P2 Ga2 Ga1 50.65(4) . . ?
P2 Ga2 H 123.4(15) . . ?
C1 N1 C2 124.3(3) . . ?
C1 N1 C9 110.5(3) . . ?
C9 N1 C2 125.1(3) . . ?
C1 N2 C5 124.0(3) . . ?
C1 N2 C8 110.8(3) . . ?
C8 N2 C5 125.2(3) . . ?
C14 N3 C15 123.8(3) . . ?
C14 N3 C22 110.4(3) . . ?
C22 N3 C15 125.6(3) . . ?
C14 N4 C18 124.3(3) . . ?
C14 N4 C21 110.3(3) . . ?
C21 N4 C18 125.3(3) . . ?
Ga2 P1 Ga1 78.50(5) . . ?
Si1 P1 Ga1 111.87(6) . . ?
Si1 P1 Ga2 113.40(6) . . ?
Ga1 P2 Ga2 78.57(6) . . ?
Si2 P2 Ga1 103.69(5) . . ?
Si2 P2 Ga2 109.76(5) . . ?
C27 Si1 P1 108.80(14) . . ?
C31 Si1 C27 106.32(18) . . ?
C31 Si1 P1 119.13(13) . . ?
C37 Si1 C27 112.47(18) . . ?
C37 Si1 C31 104.01(17) . . ?
C37 Si1 P1 106.17(14) . . ?
C43 Si2 P2 108.14(13) . . ?
C47 Si2 C43 106.68(18) . . ?
C47 Si2 C53 107.36(17) . . ?
C47 Si2 P2 106.67(12) . . ?
C53 Si2 C43 110.04(18) . . ?
C53 Si2 P2 117.40(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 N1 C1 -113.0(4) . . . . ?
C3 C2 N1 C9 63.7(5) . . . . ?
C4 C2 N1 C1 120.0(4) . . . . ?
C4 C2 N1 C9 -63.3(5) . . . . ?
C6 C5 N2 C1 114.5(4) . . . . ?
C6 C5 N2 C8 -62.9(5) . . . . ?
C7 C5 N2 C1 -118.1(4) . . . . ?
C7 C5 N2 C8 64.5(5) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C8 C9 N1 C1 0.6(4) . . . . ?
C8 C9 N1 C2 -176.4(4) . . . . ?
C9 C8 C13 C12 0.6(6) . . . . ?
C9 C8 N2 C1 0.3(4) . . . . ?
C9 C8 N2 C5 178.0(3) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C9 N1 C1 -179.9(4) . . . . ?
C10 C9 N1 C2 3.0(7) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C8 -1.0(6) . . . . ?
C13 C8 C9 C10 0.3(6) . . . . ?
C13 C8 C9 N1 179.8(4) . . . . ?
C13 C8 N2 C1 179.9(4) . . . . ?
C13 C8 N2 C5 -2.4(7) . . . . ?
C16 C15 N3 C14 120.4(4) . . . . ?
C16 C15 N3 C22 -65.8(5) . . . . ?
C17 C15 N3 C14 -112.4(4) . . . . ?
C17 C15 N3 C22 61.5(4) . . . . ?
C19 C18 N4 C14 116.4(4) . . . . ?
C19 C18 N4 C21 -65.1(5) . . . . ?
C20 C18 N4 C14 -116.6(4) . . . . ?
C20 C18 N4 C21 62.0(5) . . . . ?
C21 C22 C23 C24 2.4(6) . . . . ?
C21 C22 N3 C14 -0.9(4) . . . . ?
C21 C22 N3 C15 -175.5(3) . . . . ?
C22 C21 C26 C25 0.3(6) . . . . ?
C22 C21 N4 C14 0.7(4) . . . . ?
C22 C21 N4 C18 -178.0(3) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
C23 C22 N3 C14 177.5(4) . . . . ?
C23 C22 N3 C15 2.9(6) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C24 C25 C26 C21 0.8(6) . . . . ?
C26 C21 C22 C23 -2.0(6) . . . . ?
C26 C21 C22 N3 176.7(3) . . . . ?
C26 C21 N4 C14 -175.3(4) . . . . ?
C26 C21 N4 C18 6.0(7) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C32 C31 C36 C35 -2.0(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C34 C35 C36 C31 2.0(6) . . . . ?
C36 C31 C32 C33 1.2(5) . . . . ?
C37 C38 C39 C40 -0.2(7) . . . . ?
C38 C37 C42 C41 -1.5(7) . . . . ?
C38 C37 Si1 C27 -16.0(4) . . . . ?
C38 C37 Si1 C31 98.6(4) . . . . ?
C38 C37 Si1 P1 -134.9(3) . . . . ?
C38 C39 C40 C41 -0.9(7) . . . . ?
C39 C40 C41 C42 0.9(7) . . . . ?
C40 C41 C42 C37 0.4(7) . . . . ?
C42 C37 C38 C39 1.4(6) . . . . ?
C42 C37 Si1 C27 166.1(3) . . . . ?
C42 C37 Si1 C31 -79.2(4) . . . . ?
C42 C37 Si1 P1 47.3(3) . . . . ?
C47 C48 C49 C50 2.1(7) . . . . ?
C48 C47 C52 C51 -0.8(6) . . . . ?
C48 C47 Si2 C43 -98.1(4) . . . . ?
C48 C47 Si2 C53 143.9(3) . . . . ?
C48 C47 Si2 P2 17.3(4) . . . . ?
C48 C49 C50 C51 -2.5(7) . . . . ?
C49 C50 C51 C52 1.2(7) . . . . ?
C50 C51 C52 C47 0.5(7) . . . . ?
C52 C47 C48 C49 -0.4(6) . . . . ?
C52 C47 Si2 C43 79.6(4) . . . . ?
C52 C47 Si2 C53 -38.4(4) . . . . ?
C52 C47 Si2 P2 -165.0(3) . . . . ?
C53 C54 C55 C56 -0.3(10) . . . . ?
C54 C53 C58 C57 -2.8(7) . . . . ?
C54 C53 Si2 C43 45.0(4) . . . . ?
C54 C53 Si2 C47 160.7(4) . . . . ?
C54 C53 Si2 P2 -79.2(4) . . . . ?
C54 C55 C56 C57 -2.8(9) . . . . ?
C55 C56 C57 C58 3.0(8) . . . . ?
C56 C57 C58 C53 -0.2(8) . . . . ?
C58 C53 C54 C55 3.0(8) . . . . ?
C58 C53 Si2 C43 -136.1(3) . . . . ?
C58 C53 Si2 C47 -20.3(4) . . . . ?
C58 C53 Si2 P2 99.7(3) . . . . ?
C59 C60 C61 C62 177.4(6) . . . . ?
C59 C60 C65 C64 -177.2(6) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
Ga1 C1 N1 C2 -7.6(5) . . . . ?
Ga1 C1 N1 C9 175.3(3) . . . . ?
Ga1 C1 N2 C5 6.6(5) . . . . ?
Ga1 C1 N2 C8 -175.7(3) . . . . ?
Ga2 C14 N3 C15 0.5(5) . . . . ?
Ga2 C14 N3 C22 -174.2(3) . . . . ?
Ga2 C14 N4 C18 -7.2(5) . . . . ?
Ga2 C14 N4 C21 174.1(3) . . . . ?
N1 C1 N2 C5 -177.7(3) . . . . ?
N1 C1 N2 C8 0.0(4) . . . . ?
N1 C9 C10 C11 179.9(4) . . . . ?
N2 C1 N1 C2 176.7(3) . . . . ?
N2 C1 N1 C9 -0.4(4) . . . . ?
N2 C8 C9 C10 179.9(4) . . . . ?
N2 C8 C9 N1 -0.6(4) . . . . ?
N2 C8 C13 C12 -178.9(4) . . . . ?
N3 C14 N4 C18 177.4(3) . . . . ?
N3 C14 N4 C21 -1.3(4) . . . . ?
N3 C22 C23 C24 -175.8(4) . . . . ?
N4 C14 N3 C15 176.0(3) . . . . ?
N4 C14 N3 C22 1.4(4) . . . . ?
N4 C21 C22 C23 -178.5(3) . . . . ?
N4 C21 C22 N3 0.1(4) . . . . ?
N4 C21 C26 C25 175.9(4) . . . . ?
Si1 C31 C32 C33 -174.0(3) . . . . ?
Si1 C31 C36 C35 173.0(3) . . . . ?
Si1 C37 C38 C39 -176.5(3) . . . . ?
Si1 C37 C42 C41 176.5(4) . . . . ?
Si2 C47 C48 C49 177.4(3) . . . . ?
Si2 C47 C52 C51 -178.6(3) . . . . ?
Si2 C53 C54 C55 -178.0(5) . . . . ?
Si2 C53 C58 C57 178.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
