# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2309124'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'Cl4 Ga, C36 H30 Cl N2 P2, C H Cl3'
_chemical_formula_sum            'C37 H31 Cl8 Ga N2 P2'
_chemical_formula_weight         918.963
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           ' P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-y,z

_symmetry_Int_Tables_number      29
_cell_length_a                   42.402(4)
_cell_length_b                   11.4012(12)
_cell_length_c                   16.4543(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7954.6(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3781
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      19.53
_cell_measurement_theta_min      2.22
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0718 after correction.
The Ratio of minimum to maximum transmission is 0.7619.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      .
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_description       block
_exptl_crystal_F_000             3726.741
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_av_unetI/netI     0.1834
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 0.9999
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76114
_diffrn_reflns_point_group_measured_fraction_full 0.9875
_diffrn_reflns_point_group_measured_fraction_max 0.9875
_diffrn_reflns_theta_full        24.9995
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.96
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.974
_reflns_limit_h_max              50
_reflns_limit_h_min              -50
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              -19
_reflns_number_gt                9590
_reflns_number_total             13861
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.3420
_refine_diff_density_min         -0.9420
_refine_diff_density_rms         0.1688
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.002(12)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             21.2010
_refine_ls_goodness_of_fit_ref   0.9821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    124
_refine_ls_number_parameters     901
_refine_ls_number_reflns         13861
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      0.9821
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1155
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C34(H34), C39(H39),
 C42(H42), C43(H43), C45(H45), C46(H46), C49(H49), C55(H55), C56(H56), C59(H59),
  C60(H60), C61(H61), C62(H62), C66(H66), C68(H68), C73(H73), C75(H75),
 C78(H78), C82(H82), C83(H83), C97(H97), C131(H131), C141(H141), C23(H23),
 C27(H27), C28(H28), C30(H30), C31(H31), C37(H37), C38(H38), C40(H40), C41(H41),
  C44(H44), C47(H47), C50(H50), C51(H51), C53(H53), C57(H57), C58(H58),
 C64(H64), C69(H69), C72(H72), C74(H74), C76(H76), C79(H79), C80(H80), C84(H84),
  C90(H90), C91(H91), C96(H96), C107(H107), C116(H116), C14(H14), C1(H1),
 C12(H12)
;
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_refinement_flags_posn
Ga1 Ga 0.474244(14) 0.06850(6) 1.10538(3) 0.02466(17) Uani 1.000000 .
P4 P 0.63741(3) 0.01565(13) 0.16455(8) 0.0173(3) Uani 1.000000 .
P8 P 0.62601(3) 0.15090(13) 0.28873(8) 0.0169(3) Uani 1.000000 .
Cl8 Cl 0.48473(4) 0.20209(15) 1.19464(9) 0.0459(5) Uani 1.000000 .
Cl3 Cl 0.51788(4) 0.01298(18) 1.04844(9) 0.0461(5) Uani 1.000000 .
Cl10 Cl 0.45319(5) -0.07948(19) 1.16497(10) 0.0708(7) Uani 1.000000 .
N14 N 0.64270(10) 0.0239(4) 0.2773(3) 0.0181(11) Uani 1.000000 .
N16 N 0.62057(10) 0.1480(4) 0.1883(3) 0.0184(11) Uani 1.000000 .
C18 C 0.67895(13) -0.0032(5) 0.1429(4) 0.0217(14) Uani 1.000000 .
C20 C 0.68064(14) 0.2427(6) 0.3524(4) 0.0275(16) Uani 1.000000 .
H20 H 0.68755(14) 0.1638(6) 0.3573(4) 0.0330(19) Uiso 1.000000 R
C21 C 0.69057(16) 0.4473(6) 0.3695(4) 0.0356(18) Uani 1.000000 .
H21 H 0.70423(16) 0.5089(6) 0.3860(4) 0.043(2) Uiso 1.000000 R
C22 C 0.58242(13) -0.1118(5) 0.1500(4) 0.0254(15) Uani 1.000000 .
H22 H 0.57324(13) -0.0393(5) 0.1343(4) 0.0305(18) Uiso 1.000000 R
C24 C 0.68215(14) -0.1037(6) 0.3403(4) 0.0256(16) Uani 1.000000 .
H24 H 0.69771(14) -0.0724(6) 0.3049(4) 0.0308(19) Uiso 1.000000 R
C25 C 0.57509(13) 0.2361(5) 0.1208(3) 0.0241(16) Uani 1.000000 .
H25 H 0.56249(13) 0.1724(5) 0.1390(3) 0.0289(19) Uiso 1.000000 R
C26 C 0.65107(13) -0.0634(5) 0.3372(3) 0.0175(13) Uani 1.000000 .
C29 C 0.60708(12) 0.2405(5) 0.1392(3) 0.0165(13) Uani 1.000000 .
C34 C 0.63649(15) -0.1983(6) 0.4431(4) 0.0326(17) Uani 1.000000 .
H34 H 0.62083(15) -0.2318(6) 0.4772(4) 0.039(2) Uiso 1.000000 R
C39 C 0.62874(14) -0.1115(5) 0.3885(4) 0.0244(15) Uani 1.000000 .
H39 H 0.60760(14) -0.0841(5) 0.3861(4) 0.0293(18) Uiso 1.000000 R
C42 C 0.62757(14) -0.2238(5) 0.1906(3) 0.0218(14) Uani 1.000000 .
H42 H 0.64925(14) -0.2284(5) 0.2048(3) 0.0262(17) Uiso 1.000000 R
C43 C 0.74269(15) -0.0370(6) 0.1164(4) 0.0371(19) Uani 1.000000 .
H43 H 0.76460(15) -0.0486(6) 0.1075(4) 0.044(2) Uiso 1.000000 R
C45 C 0.56410(15) -0.2111(6) 0.1546(4) 0.0326(17) Uani 1.000000 .
H45 H 0.54213(15) -0.2063(6) 0.1438(4) 0.039(2) Uiso 1.000000 R
C46 C 0.66129(15) 0.4732(6) 0.3389(4) 0.0301(17) Uani 1.000000 .
H46 H 0.65468(15) 0.5525(6) 0.3345(4) 0.036(2) Uiso 1.000000 R
C48 C 0.59003(13) 0.1612(5) 0.3445(3) 0.0172(14) Uani 1.000000 .
C49 C 0.61218(14) 0.4210(5) 0.0678(4) 0.0250(15) Uani 1.000000 .
H49 H 0.62485(14) 0.4849(5) 0.0503(4) 0.0300(19) Uiso 1.000000 R
C52 C 0.65115(14) 0.2669(5) 0.3212(3) 0.0210(14) Uani 1.000000 .
C55 C 0.66770(15) -0.2361(5) 0.4475(4) 0.0272(16) Uani 1.000000 .
H55 H 0.67350(15) -0.2938(5) 0.4864(4) 0.0326(19) Uiso 1.000000 R
C56 C 0.58044(14) 0.4178(5) 0.0475(3) 0.0236(15) Uani 1.000000 .
H56 H 0.57149(14) 0.4778(5) 0.0147(3) 0.0284(18) Uiso 1.000000 R
C59 C 0.73246(14) 0.0618(6) 0.1585(4) 0.0327(17) Uani 1.000000 .
H59 H 0.74735(14) 0.1172(6) 0.1782(4) 0.039(2) Uiso 1.000000 R
C60 C 0.62544(13) 0.3327(5) 0.1131(3) 0.0193(14) Uani 1.000000 .
H60 H 0.64723(13) 0.3351(5) 0.1264(3) 0.0232(17) Uiso 1.000000 R
C61 C 0.56185(14) 0.3258(6) 0.0756(3) 0.0276(16) Uani 1.000000 .
H61 H 0.53993(14) 0.3246(6) 0.0637(3) 0.033(2) Uiso 1.000000 R
C62 C 0.53458(15) 0.1733(6) 0.4332(4) 0.0312(17) Uani 1.000000 .
H62 H 0.51564(15) 0.1768(6) 0.4640(4) 0.037(2) Uiso 1.000000 R
C65 C 0.61466(13) -0.1177(5) 0.1684(4) 0.0189(14) Uani 1.000000 .
C66 C 0.56362(13) 0.0981(5) 0.3190(4) 0.0244(16) Uani 1.000000 .
H66 H 0.56456(13) 0.0512(5) 0.2714(4) 0.0293(19) Uiso 1.000000 R
C68 C 0.68913(14) -0.0990(5) 0.0978(4) 0.0265(15) Uani 1.000000 .
H68 H 0.67428(14) -0.1511(5) 0.0741(4) 0.0318(18) Uiso 1.000000 R
C73 C 0.70022(13) 0.0795(5) 0.1717(4) 0.0258(15) Uani 1.000000 .
H73 H 0.69299(13) 0.1470(5) 0.2000(4) 0.0309(18) Uiso 1.000000 R
C75 C 0.72155(15) -0.1179(6) 0.0877(4) 0.0375(19) Uani 1.000000 .
H75 H 0.72885(15) -0.1866(6) 0.0610(4) 0.045(2) Uiso 1.000000 R
C78 C 0.64140(14) 0.3837(5) 0.3144(3) 0.0235(15) Uani 1.000000 .
H78 H 0.62116(14) 0.4016(5) 0.2930(3) 0.0282(18) Uiso 1.000000 R
C82 C 0.60909(16) -0.3233(6) 0.1923(4) 0.0315(17) Uani 1.000000 .
H82 H 0.61827(16) -0.3969(6) 0.2055(4) 0.038(2) Uiso 1.000000 R
C83 C 0.68997(15) -0.1911(6) 0.3965(4) 0.0287(16) Uani 1.000000 .
H83 H 0.71102(15) -0.2194(6) 0.3992(4) 0.0345(19) Uiso 1.000000 R
C97 C 0.57729(16) -0.3164(6) 0.1748(4) 0.0354(18) Uani 1.000000 .
H97 H 0.56458(16) -0.3849(6) 0.1767(4) 0.042(2) Uiso 1.000000 R
C131 C 0.58876(14) 0.2297(5) 0.4144(4) 0.0239(15) Uani 1.000000 .
H131 H 0.60686(14) 0.2714(5) 0.4324(4) 0.0286(19) Uiso 1.000000 R
C141 C 0.53620(14) 0.1045(6) 0.3635(4) 0.0303(17) Uani 1.000000 .
H141 H 0.51818(14) 0.0615(6) 0.3465(4) 0.036(2) Uiso 1.000000 R
Ga2 Ga 0.732459(15) -0.45042(6) 0.14210(3) 0.02982(18) Uani 1.000000 .
Cl9 Cl 0.68461(4) -0.41940(16) 0.10267(10) 0.0548(6) Uani 1.000000 .
Cl1 Cl 0.76517(4) -0.40892(16) 0.04478(9) 0.0428(5) Uani 1.000000 .
Cl7 Cl 0.74340(5) -0.34284(17) 0.24678(9) 0.0509(5) Uani 1.000000 .
P3 P 0.61191(3) 0.48749(13) 0.66423(8) 0.0165(3) Uani 1.000000 .
Cl6 Cl 0.62744(3) 0.46820(13) 0.53899(7) 0.0213(3) Uani 1.000000 .
P7 P 0.62417(3) 0.35840(14) 0.79193(8) 0.0173(3) Uani 1.000000 .
C13 C 0.57083(12) 0.4785(5) 0.6349(3) 0.0176(13) Uani 1.000000 .
N15 N 0.60472(10) 0.4789(4) 0.7773(3) 0.0172(11) Uani 1.000000 .
C19 C 0.59258(14) 0.5636(5) 0.8343(4) 0.0235(15) Uani 1.000000 .
C23 C 0.56495(16) 0.0510(6) 0.8769(4) 0.0319(17) Uani 1.000000 .
H23 H 0.55244(16) -0.0130(6) 0.8951(4) 0.038(2) Uiso 1.000000 R
C27 C 0.56078(15) 0.5913(6) 0.8324(4) 0.0284(16) Uani 1.000000 .
H27 H 0.54718(15) 0.5536(6) 0.7947(4) 0.0340(19) Uiso 1.000000 R
C28 C 0.66117(13) 0.6463(6) 0.6633(3) 0.0255(15) Uani 1.000000 .
H28 H 0.67417(13) 0.5804(6) 0.6523(3) 0.0306(18) Uiso 1.000000 R
C30 C 0.71284(15) 0.3707(6) 0.9468(4) 0.0336(18) Uani 1.000000 .
H30 H 0.73123(15) 0.3745(6) 0.9796(4) 0.040(2) Uiso 1.000000 R
C31 C 0.61297(13) 0.1233(6) 0.8206(3) 0.0227(15) Uani 1.000000 .
H31 H 0.63364(13) 0.1097(6) 0.8004(3) 0.0272(18) Uiso 1.000000 R
C32 C 0.60101(13) 0.2366(5) 0.8241(3) 0.0190(14) Uani 1.000000 .
C33 C 0.64575(13) 0.2705(5) 0.6435(3) 0.0181(13) Uani 1.000000 .
N35 N 0.63202(10) 0.3630(4) 0.6919(3) 0.0163(11) Uani 1.000000 .
C36 C 0.65921(13) 0.3616(5) 0.8513(3) 0.0207(14) Uani 1.000000 .
C37 C 0.61265(17) 0.6218(6) 0.8875(4) 0.0351(18) Uani 1.000000 .
H37 H 0.63463(17) 0.6055(6) 0.8873(4) 0.042(2) Uiso 1.000000 R
C38 C 0.64022(16) 0.0952(5) 0.5647(4) 0.0308(17) Uani 1.000000 .
H38 H 0.62739(16) 0.0340(5) 0.5437(4) 0.037(2) Uiso 1.000000 R
C40 C 0.69101(15) 0.1854(6) 0.5799(4) 0.0303(17) Uani 1.000000 .
H40 H 0.71304(15) 0.1857(6) 0.5694(4) 0.036(2) Uiso 1.000000 R
C41 C 0.59454(14) 0.0300(5) 0.8467(4) 0.0238(15) Uani 1.000000 .
H41 H 0.60240(14) -0.0479(5) 0.8436(4) 0.0285(18) Uiso 1.000000 R
C44 C 0.5687(2) 0.7298(6) 0.9389(4) 0.045(2) Uani 1.000000 .
H44 H 0.5606(2) 0.7873(6) 0.9751(4) 0.054(2) Uiso 1.000000 R
C47 C 0.52118(13) 0.3748(6) 0.6372(4) 0.0301(16) Uani 1.000000 .
H47 H 0.50888(13) 0.3091(6) 0.6533(4) 0.0361(19) Uiso 1.000000 R
C50 C 0.57113(13) 0.2572(6) 0.8558(3) 0.0236(15) Uani 1.000000 .
H50 H 0.56320(13) 0.3349(6) 0.8600(3) 0.0284(18) Uiso 1.000000 R
C51 C 0.55251(13) 0.3849(6) 0.6632(3) 0.0256(15) Uani 1.000000 .
H51 H 0.56122(13) 0.3289(6) 0.6996(3) 0.0308(18) Uiso 1.000000 R
C53 C 0.55747(13) 0.5629(6) 0.5847(3) 0.0245(16) Uani 1.000000 .
H53 H 0.56970(13) 0.6269(6) 0.5653(3) 0.0294(19) Uiso 1.000000 R
C57 C 0.68464(14) 0.4312(6) 0.8276(4) 0.0288(17) Uani 1.000000 .
H57 H 0.68374(14) 0.4752(6) 0.7786(4) 0.035(2) Uiso 1.000000 R
C58 C 0.67448(15) 0.7574(5) 0.6727(4) 0.0283(16) Uani 1.000000 .
H58 H 0.69671(15) 0.7673(5) 0.6701(4) 0.0340(19) Uiso 1.000000 R
C64 C 0.62694(14) 0.1838(5) 0.6128(4) 0.0246(15) Uani 1.000000 .
H64 H 0.60496(14) 0.1836(5) 0.6240(4) 0.0296(18) Uiso 1.000000 R
C69 C 0.62297(16) 0.8402(6) 0.6910(4) 0.0314(17) Uani 1.000000 .
H69 H 0.61008(16) 0.9075(6) 0.6984(4) 0.038(2) Uiso 1.000000 R
C72 C 0.68787(15) 0.3004(6) 0.9697(4) 0.0288(16) Uani 1.000000 .
H72 H 0.68939(15) 0.2544(6) 1.0177(4) 0.0346(19) Uiso 1.000000 R
C74 C 0.60943(14) 0.7290(5) 0.6856(3) 0.0218(14) Uani 1.000000 .
H74 H 0.58734(14) 0.7189(5) 0.6922(3) 0.0262(17) Uiso 1.000000 R
C76 C 0.52582(14) 0.5521(6) 0.5631(4) 0.0312(17) Uani 1.000000 .
H76 H 0.51643(14) 0.6108(6) 0.5299(4) 0.037(2) Uiso 1.000000 R
C77 C 0.62883(13) 0.6331(5) 0.6703(3) 0.0188(14) Uani 1.000000 .
C79 C 0.55312(15) 0.1628(6) 0.8811(4) 0.0263(16) Uani 1.000000 .
H79 H 0.53245(15) 0.1755(6) 0.9016(4) 0.0316(19) Uiso 1.000000 R
C80 C 0.67773(13) 0.2738(5) 0.6275(4) 0.0240(15) Uani 1.000000 .
H80 H 0.69046(13) 0.3352(5) 0.6487(4) 0.0288(18) Uiso 1.000000 R
C84 C 0.67232(17) 0.0977(6) 0.5480(4) 0.0372(18) Uani 1.000000 .
H84 H 0.68143(17) 0.0389(6) 0.5145(4) 0.045(2) Uiso 1.000000 R
C90 C 0.71110(15) 0.4355(6) 0.8761(4) 0.0342(17) Uani 1.000000 .
H90 H 0.72838(15) 0.4837(6) 0.8608(4) 0.041(2) Uiso 1.000000 R
C91 C 0.60031(19) 0.7038(6) 0.9410(4) 0.043(2) Uani 1.000000 .
H91 H 0.61370(19) 0.7419(6) 0.9790(4) 0.051(2) Uiso 1.000000 R
C96 C 0.66069(14) 0.2964(6) 0.9235(4) 0.0249(15) Uani 1.000000 .
H96 H 0.64324(14) 0.2501(6) 0.9403(4) 0.0299(18) Uiso 1.000000 R
C107 C 0.65536(17) 0.8515(6) 0.6854(4) 0.0354(18) Uani 1.000000 .
H107 H 0.66454(17) 0.9271(6) 0.6907(4) 0.042(2) Uiso 1.000000 R
C116 C 0.50816(14) 0.4604(6) 0.5881(4) 0.0343(18) Uani 1.000000 .
H116 H 0.48672(14) 0.4547(6) 0.5718(4) 0.041(2) Uiso 1.000000 R
Cl4 Cl 0.73823(5) -0.63442(16) 0.17229(9) 0.0545(5) Uani 1.000000 .
Cl2 Cl 0.44335(5) 0.13526(19) 1.01219(10) 0.0751(8) Uani 1.000000 .
C14 C 0.54874(17) 0.6754(6) 0.8865(4) 0.0386(19) Uani 1.000000 .
H14 H 0.52690(17) 0.6940(6) 0.8865(4) 0.046(2) Uiso 1.000000 R
C1 C 0.70018(15) 0.3337(6) 0.3766(4) 0.0339(17) Uani 1.000000 .
H1 H 0.72044(15) 0.3167(6) 0.3982(4) 0.041(2) Uiso 1.000000 R
Cl5 Cl 0.62701(4) 0.04187(13) 0.03509(8) 0.0259(4) Uani 1.000000 .
C12 C 0.56069(14) 0.2364(6) 0.4573(4) 0.0303(17) Uani 1.000000 .
H12 H 0.55944(14) 0.2851(6) 0.5040(4) 0.036(2) Uiso 1.000000 R
Cl11 Cl 0.46219(6) 0.58178(16) 0.77547(9) 0.0560(6) Uani 1.000000 .
Cl12 Cl 0.48951(4) 0.3727(2) 0.84387(9) 0.0562(6) Uani 1.000000 .
Cl13 Cl 0.42473(4) 0.42891(19) 0.87749(9) 0.0472(5) Uani 1.000000 .
C6 C 0.46216(15) 0.4873(6) 0.8581(4) 0.0362(18) Uani 1.000000 .
H6 H 0.46882(15) 0.5330(6) 0.9071(4) 0.043(2) Uiso 1.000000 R
Cl14 Cl 0.74998(5) 0.0666(2) 0.41514(10) 0.0756(7) Uani 1.000000 .
Cl15 Cl 0.79833(4) 0.10247(18) 0.29531(9) 0.0475(5) Uani 1.000000 .
Cl16 Cl 0.78803(9) -0.1263(2) 0.36290(11) 0.1333(16) Uani 1.000000 .
C3 C 0.78721(18) 0.0214(6) 0.3825(5) 0.049(2) Uani 1.000000 .
H3 H 0.80273(18) 0.0384(6) 0.4267(5) 0.059(3) Uiso 1.000000 R


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 Cl8 2.1621(16) . ?
Ga1 Cl3 2.1684(17) . ?
Ga1 Cl10 2.1459(19) . ?
Ga1 Cl2 2.1556(17) . ?
P4 P8 2.605(2) . ?
P4 N14 1.871(4) . ?
P4 N16 1.714(5) . ?
P4 C18 1.810(5) . ?
P4 C65 1.802(5) . ?
P4 Cl5 2.1958(18) . ?
P8 N14 1.623(5) . ?
P8 N16 1.669(5) . ?
P8 C48 1.784(6) . ?
P8 C52 1.781(6) . ?
N14 C26 1.445(7) . ?
N16 C29 1.447(7) . ?
C18 C68 1.389(8) . ?
C18 C73 1.388(8) . ?
C20 H20 0.9500 . ?
C20 C52 1.380(8) . ?
C20 C1 1.386(9) . ?
C21 H21 0.9500 . ?
C21 C46 1.372(9) . ?
C21 C1 1.362(9) . ?
C22 H22 0.9500 . ?
C22 C45 1.375(8) . ?
C22 C65 1.402(8) . ?
C24 H24 0.9500 . ?
C24 C26 1.397(8) . ?
C24 C83 1.399(8) . ?
C25 H25 0.9500 . ?
C25 C29 1.391(8) . ?
C25 C61 1.383(8) . ?
C26 C39 1.383(8) . ?
C29 C60 1.377(7) . ?
C34 H34 0.9500 . ?
C34 C39 1.375(8) . ?
C34 C55 1.394(8) . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C42 C65 1.377(8) . ?
C42 C82 1.380(8) . ?
C43 H43 0.9500 . ?
C43 C59 1.392(9) . ?
C43 C75 1.370(9) . ?
C45 H45 0.9500 . ?
C45 C97 1.366(9) . ?
C46 H46 0.9500 . ?
C46 C78 1.384(8) . ?
C48 C66 1.395(8) . ?
C48 C131 1.391(8) . ?
C49 H49 0.9500 . ?
C49 C56 1.387(8) . ?
C49 C60 1.373(8) . ?
C52 C78 1.399(8) . ?
C55 H55 0.9500 . ?
C55 C83 1.363(8) . ?
C56 H56 0.9500 . ?
C56 C61 1.391(8) . ?
C59 H59 0.9500 . ?
C59 C73 1.399(8) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C141 1.391(9) . ?
C62 C12 1.378(9) . ?
C66 H66 0.9500 . ?
C66 C141 1.376(8) . ?
C68 H68 0.9500 . ?
C68 C75 1.401(8) . ?
C73 H73 0.9500 . ?
C75 H75 0.9500 . ?
C78 H78 0.9500 . ?
C82 H82 0.9500 . ?
C82 C97 1.381(9) . ?
C83 H83 0.9500 . ?
C97 H97 0.9500 . ?
C131 H131 0.9500 . ?
C131 C12 1.386(8) . ?
C141 H141 0.9500 . ?
Ga2 Cl9 2.1591(17) . ?
Ga2 Cl1 2.1709(16) . ?
Ga2 Cl7 2.1648(17) . ?
Ga2 Cl4 2.1698(19) . ?
P3 Cl6 2.1745(18) . ?
P3 P7 2.618(2) . ?
P3 C13 1.810(5) . ?
P3 N15 1.887(4) . ?
P3 N35 1.717(5) . ?
P3 C77 1.811(6) . ?
P7 N15 1.620(5) . ?
P7 C32 1.782(6) . ?
P7 N35 1.680(5) . ?
P7 C36 1.778(6) . ?
C13 C51 1.400(8) . ?
C13 C53 1.389(8) . ?
N15 C19 1.441(7) . ?
C19 C27 1.385(8) . ?
C19 C37 1.390(9) . ?
C23 H23 0.9500 . ?
C23 C41 1.370(9) . ?
C23 C79 1.372(9) . ?
C27 H27 0.9500 . ?
C27 C14 1.405(9) . ?
C28 H28 0.9500 . ?
C28 C58 1.395(8) . ?
C28 C77 1.384(8) . ?
C30 H30 0.9500 . ?
C30 C72 1.381(9) . ?
C30 C90 1.379(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(8) . ?
C31 C41 1.388(8) . ?
C32 C50 1.390(8) . ?
C33 N35 1.445(7) . ?
C33 C64 1.367(8) . ?
C33 C80 1.382(7) . ?
C36 C57 1.394(8) . ?
C36 C96 1.403(8) . ?
C37 H37 0.9500 . ?
C37 C91 1.387(9) . ?
C38 H38 0.9500 . ?
C38 C64 1.401(8) . ?
C38 C84 1.389(9) . ?
C40 H40 0.9500 . ?
C40 C80 1.395(8) . ?
C40 C84 1.380(9) . ?
C41 H41 0.9500 . ?
C44 H44 0.9500 . ?
C44 C91 1.372(10) . ?
C44 C14 1.359(10) . ?
C47 H47 0.9500 . ?
C47 C51 1.400(8) . ?
C47 C116 1.383(9) . ?
C50 H50 0.9500 . ?
C50 C79 1.384(8) . ?
C51 H51 0.9500 . ?
C53 H53 0.9500 . ?
C53 C76 1.394(8) . ?
C57 H57 0.9500 . ?
C57 C90 1.379(8) . ?
C58 H58 0.9500 . ?
C58 C107 1.361(9) . ?
C64 H64 0.9500 . ?
C69 H69 0.9500 . ?
C69 C74 1.395(8) . ?
C69 C107 1.382(9) . ?
C72 H72 0.9500 . ?
C72 C96 1.382(8) . ?
C74 H74 0.9500 . ?
C74 C77 1.391(8) . ?
C76 H76 0.9500 . ?
C76 C116 1.350(9) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C84 H84 0.9500 . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C96 H96 0.9500 . ?
C107 H107 0.9500 . ?
C116 H116 0.9500 . ?
C14 H14 0.9500 . ?
C1 H1 0.9500 . ?
C12 H12 0.9500 . ?
Cl11 C6 1.735(7) . ?
Cl12 C6 1.763(7) . ?
Cl13 C6 1.750(7) . ?
C6 H6 1.0000 . ?
Cl14 C3 1.746(8) . ?
Cl15 C3 1.770(8) . ?
Cl16 C3 1.715(8) . ?
C3 H3 1.0000 . ?

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
Cl3 Ga1 Cl8 108.88(7) . . ?
Cl10 Ga1 Cl8 109.21(7) . . ?
Cl10 Ga1 Cl3 108.84(9) . . ?
Cl2 Ga1 Cl8 111.07(7) . . ?
Cl2 Ga1 Cl3 108.32(7) . . ?
Cl2 Ga1 Cl10 110.48(9) . . ?
N14 P4 P8 38.26(15) . . ?
N16 P4 P8 39.00(16) . . ?
N16 P4 N14 77.3(2) . . ?
C18 P4 P8 113.9(2) . . ?
C18 P4 N14 94.8(2) . . ?
C18 P4 N16 123.7(2) . . ?
C65 P4 P8 111.87(19) . . ?
C65 P4 N14 94.1(2) . . ?
C65 P4 N16 120.8(2) . . ?
C65 P4 C18 115.3(3) . . ?
Cl5 P4 P8 130.02(8) . . ?
Cl5 P4 N14 168.27(17) . . ?
Cl5 P4 N16 91.02(17) . . ?
Cl5 P4 C18 91.2(2) . . ?
Cl5 P4 C65 92.4(2) . . ?
N14 P8 P4 45.56(16) . . ?
N16 P8 P4 40.28(16) . . ?
N16 P8 N14 85.8(2) . . ?
C48 P8 P4 126.9(2) . . ?
C48 P8 N14 119.4(3) . . ?
C48 P8 N16 113.1(2) . . ?
C52 P8 P4 124.3(2) . . ?
C52 P8 N14 115.9(3) . . ?
C52 P8 N16 113.2(3) . . ?
C52 P8 C48 108.0(3) . . ?
P8 N14 P4 96.2(2) . . ?
C26 N14 P4 132.2(4) . . ?
C26 N14 P8 130.0(4) . . ?
P8 N16 P4 100.7(3) . . ?
C29 N16 P4 132.8(4) . . ?
C29 N16 P8 126.4(4) . . ?
C68 C18 P4 120.1(5) . . ?
C73 C18 P4 119.0(4) . . ?
C73 C18 C68 121.0(5) . . ?
C52 C20 H20 120.0(4) . . ?
C1 C20 H20 120.0(4) . . ?
C1 C20 C52 119.9(6) . . ?
C46 C21 H21 119.8(4) . . ?
C1 C21 H21 119.8(4) . . ?
C1 C21 C46 120.4(6) . . ?
C45 C22 H22 120.0(4) . . ?
C65 C22 H22 120.0(3) . . ?
C65 C22 C45 120.0(6) . . ?
C26 C24 H24 120.6(4) . . ?
C83 C24 H24 120.6(4) . . ?
C83 C24 C26 118.9(6) . . ?
C29 C25 H25 120.5(3) . . ?
C61 C25 H25 120.5(4) . . ?
C61 C25 C29 119.1(6) . . ?
C24 C26 N14 118.9(5) . . ?
C39 C26 N14 121.5(5) . . ?
C39 C26 C24 119.5(5) . . ?
C25 C29 N16 118.8(5) . . ?
C60 C29 N16 120.5(5) . . ?
C60 C29 C25 120.7(5) . . ?
C39 C34 H34 120.6(4) . . ?
C55 C34 H34 120.6(4) . . ?
C55 C34 C39 118.9(6) . . ?
C34 C39 C26 121.4(6) . . ?
H39 C39 C26 119.3(3) . . ?
H39 C39 C34 119.3(4) . . ?
C65 C42 H42 119.9(3) . . ?
C82 C42 H42 119.9(4) . . ?
C82 C42 C65 120.2(6) . . ?
C59 C43 H43 119.6(4) . . ?
C75 C43 H43 119.6(4) . . ?
C75 C43 C59 120.8(6) . . ?
H45 C45 C22 119.8(4) . . ?
C97 C45 C22 120.4(6) . . ?
C97 C45 H45 119.8(4) . . ?
H46 C46 C21 120.0(4) . . ?
C78 C46 C21 120.0(6) . . ?
C78 C46 H46 120.0(4) . . ?
C66 C48 P8 119.9(4) . . ?
C131 C48 P8 119.7(4) . . ?
C131 C48 C66 120.4(5) . . ?
C56 C49 H49 119.7(3) . . ?
C60 C49 H49 119.7(4) . . ?
C60 C49 C56 120.6(6) . . ?
C20 C52 P8 120.4(5) . . ?
C78 C52 P8 120.4(4) . . ?
C78 C52 C20 119.2(6) . . ?
H55 C55 C34 119.7(4) . . ?
C83 C55 C34 120.6(6) . . ?
C83 C55 H55 119.7(4) . . ?
H56 C56 C49 120.4(3) . . ?
C61 C56 C49 119.3(5) . . ?
C61 C56 H56 120.4(3) . . ?
H59 C59 C43 120.1(4) . . ?
C73 C59 C43 119.9(6) . . ?
C73 C59 H59 120.1(4) . . ?
C49 C60 C29 119.8(5) . . ?
H60 C60 C29 120.1(3) . . ?
H60 C60 C49 120.1(4) . . ?
C56 C61 C25 120.4(6) . . ?
H61 C61 C25 119.8(4) . . ?
H61 C61 C56 119.8(3) . . ?
C141 C62 H62 120.3(4) . . ?
C12 C62 H62 120.3(4) . . ?
C12 C62 C141 119.5(6) . . ?
C22 C65 P4 118.3(4) . . ?
C42 C65 P4 122.5(4) . . ?
C42 C65 C22 119.1(5) . . ?
H66 C66 C48 120.3(3) . . ?
C141 C66 C48 119.4(6) . . ?
C141 C66 H66 120.3(4) . . ?
H68 C68 C18 120.4(3) . . ?
C75 C68 C18 119.3(6) . . ?
C75 C68 H68 120.4(4) . . ?
C59 C73 C18 119.0(6) . . ?
H73 C73 C18 120.5(3) . . ?
H73 C73 C59 120.5(4) . . ?
C68 C75 C43 119.8(6) . . ?
H75 C75 C43 120.1(4) . . ?
H75 C75 C68 120.1(4) . . ?
C52 C78 C46 119.9(6) . . ?
H78 C78 C46 120.0(4) . . ?
H78 C78 C52 120.0(3) . . ?
H82 C82 C42 119.9(4) . . ?
C97 C82 C42 120.2(6) . . ?
C97 C82 H82 119.9(4) . . ?
C55 C83 C24 120.7(6) . . ?
H83 C83 C24 119.7(4) . . ?
H83 C83 C55 119.7(4) . . ?
C82 C97 C45 120.1(6) . . ?
H97 C97 C45 120.0(4) . . ?
H97 C97 C82 120.0(4) . . ?
H131 C131 C48 120.5(3) . . ?
C12 C131 C48 119.0(6) . . ?
C12 C131 H131 120.5(4) . . ?
C66 C141 C62 120.7(6) . . ?
H141 C141 C62 119.7(4) . . ?
H141 C141 C66 119.7(4) . . ?
Cl1 Ga2 Cl9 110.06(7) . . ?
Cl7 Ga2 Cl9 110.34(8) . . ?
Cl7 Ga2 Cl1 109.06(7) . . ?
Cl4 Ga2 Cl9 109.46(8) . . ?
Cl4 Ga2 Cl1 107.91(7) . . ?
Cl4 Ga2 Cl7 109.96(7) . . ?
P7 P3 Cl6 130.07(8) . . ?
C13 P3 Cl6 91.90(19) . . ?
C13 P3 P7 111.92(19) . . ?
N15 P3 Cl6 167.84(16) . . ?
N15 P3 P7 37.97(14) . . ?
N15 P3 C13 96.0(2) . . ?
N35 P3 Cl6 91.01(16) . . ?
N35 P3 P7 39.07(15) . . ?
N35 P3 C13 120.1(2) . . ?
N35 P3 N15 77.0(2) . . ?
C77 P3 Cl6 91.43(18) . . ?
C77 P3 P7 113.11(18) . . ?
C77 P3 C13 116.6(3) . . ?
C77 P3 N15 93.3(2) . . ?
C77 P3 N35 123.1(2) . . ?
N15 P7 P3 45.79(16) . . ?
C32 P7 P3 124.59(18) . . ?
C32 P7 N15 115.1(3) . . ?
N35 P7 P3 40.11(15) . . ?
N35 P7 N15 85.9(2) . . ?
N35 P7 C32 115.2(3) . . ?
C36 P7 P3 126.5(2) . . ?
C36 P7 N15 119.3(3) . . ?
C36 P7 C32 108.3(3) . . ?
C36 P7 N35 111.8(2) . . ?
C51 C13 P3 119.2(4) . . ?
C53 C13 P3 120.8(4) . . ?
C53 C13 C51 120.0(5) . . ?
P7 N15 P3 96.2(2) . . ?
C19 N15 P3 131.6(4) . . ?
C19 N15 P7 130.8(4) . . ?
C27 C19 N15 119.1(5) . . ?
C37 C19 N15 120.7(5) . . ?
C37 C19 C27 120.1(6) . . ?
C41 C23 H23 119.5(4) . . ?
C79 C23 H23 119.5(4) . . ?
C79 C23 C41 121.0(6) . . ?
H27 C27 C19 120.2(4) . . ?
C14 C27 C19 119.7(6) . . ?
C14 C27 H27 120.2(4) . . ?
C58 C28 H28 120.3(4) . . ?
C77 C28 H28 120.3(4) . . ?
C77 C28 C58 119.4(6) . . ?
C72 C30 H30 120.0(4) . . ?
C90 C30 H30 120.0(4) . . ?
C90 C30 C72 120.1(6) . . ?
C32 C31 H31 120.2(3) . . ?
C41 C31 H31 120.2(4) . . ?
C41 C31 C32 119.6(5) . . ?
C31 C32 P7 120.7(4) . . ?
C50 C32 P7 118.8(5) . . ?
C50 C32 C31 120.4(6) . . ?
C64 C33 N35 119.8(5) . . ?
C80 C33 N35 118.7(5) . . ?
C80 C33 C64 121.5(5) . . ?
P7 N35 P3 100.8(2) . . ?
C33 N35 P3 131.1(4) . . ?
C33 N35 P7 126.7(4) . . ?
C57 C36 P7 120.3(5) . . ?
C96 C36 P7 119.4(5) . . ?
C96 C36 C57 120.3(5) . . ?
H37 C37 C19 120.3(4) . . ?
C91 C37 C19 119.4(7) . . ?
C91 C37 H37 120.3(4) . . ?
C64 C38 H38 120.3(4) . . ?
C84 C38 H38 120.3(4) . . ?
C84 C38 C64 119.4(6) . . ?
C80 C40 H40 119.8(4) . . ?
C84 C40 H40 119.8(4) . . ?
C84 C40 C80 120.4(6) . . ?
C31 C41 C23 119.6(6) . . ?
H41 C41 C23 120.2(4) . . ?
H41 C41 C31 120.2(4) . . ?
C91 C44 H44 119.1(4) . . ?
C14 C44 H44 119.1(4) . . ?
C14 C44 C91 121.7(7) . . ?
C51 C47 H47 120.0(4) . . ?
C116 C47 H47 120.0(4) . . ?
C116 C47 C51 119.9(6) . . ?
H50 C50 C32 120.5(4) . . ?
C79 C50 C32 119.0(6) . . ?
C79 C50 H50 120.5(4) . . ?
C47 C51 C13 119.2(6) . . ?
H51 C51 C13 120.4(3) . . ?
H51 C51 C47 120.4(4) . . ?
H53 C53 C13 120.6(3) . . ?
C76 C53 C13 118.9(6) . . ?
C76 C53 H53 120.6(4) . . ?
H57 C57 C36 120.4(4) . . ?
C90 C57 C36 119.1(6) . . ?
C90 C57 H57 120.4(4) . . ?
H58 C58 C28 120.3(4) . . ?
C107 C58 C28 119.4(6) . . ?
C107 C58 H58 120.3(4) . . ?
C38 C64 C33 119.7(6) . . ?
H64 C64 C33 120.2(3) . . ?
H64 C64 C38 120.2(4) . . ?
C74 C69 H69 120.4(4) . . ?
C107 C69 H69 120.4(4) . . ?
C107 C69 C74 119.3(6) . . ?
H72 C72 C30 119.7(4) . . ?
C96 C72 C30 120.5(6) . . ?
C96 C72 H72 119.7(4) . . ?
H74 C74 C69 120.6(4) . . ?
C77 C74 C69 118.9(6) . . ?
C77 C74 H74 120.6(3) . . ?
H76 C76 C53 119.2(4) . . ?
C116 C76 C53 121.6(6) . . ?
C116 C76 H76 119.2(4) . . ?
C28 C77 P3 119.2(4) . . ?
C74 C77 P3 119.8(4) . . ?
C74 C77 C28 121.0(5) . . ?
C50 C79 C23 120.3(6) . . ?
H79 C79 C23 119.8(4) . . ?
H79 C79 C50 119.8(4) . . ?
C40 C80 C33 118.9(6) . . ?
H80 C80 C33 120.6(3) . . ?
H80 C80 C40 120.6(4) . . ?
C40 C84 C38 120.2(6) . . ?
H84 C84 C38 119.9(4) . . ?
H84 C84 C40 119.9(4) . . ?
C57 C90 C30 120.9(6) . . ?
H90 C90 C30 119.5(4) . . ?
H90 C90 C57 119.5(4) . . ?
C44 C91 C37 119.9(7) . . ?
H91 C91 C37 120.0(4) . . ?
H91 C91 C44 120.0(4) . . ?
C72 C96 C36 119.1(6) . . ?
H96 C96 C36 120.5(3) . . ?
H96 C96 C72 120.5(4) . . ?
C69 C107 C58 121.9(6) . . ?
H107 C107 C58 119.0(4) . . ?
H107 C107 C69 119.0(4) . . ?
C76 C116 C47 120.2(6) . . ?
H116 C116 C47 119.9(4) . . ?
H116 C116 C76 119.9(4) . . ?
C44 C14 C27 119.1(6) . . ?
H14 C14 C27 120.4(4) . . ?
H14 C14 C44 120.4(4) . . ?
C21 C1 C20 120.6(6) . . ?
H1 C1 C20 119.7(4) . . ?
H1 C1 C21 119.7(4) . . ?
C131 C12 C62 121.0(6) . . ?
H12 C12 C62 119.5(4) . . ?
H12 C12 C131 119.5(4) . . ?
Cl12 C6 Cl11 110.8(4) . . ?
Cl13 C6 Cl11 112.3(4) . . ?
Cl13 C6 Cl12 109.8(4) . . ?
H6 C6 Cl11 107.9(2) . . ?
H6 C6 Cl12 107.9(2) . . ?
H6 C6 Cl13 107.9(2) . . ?
Cl15 C3 Cl14 109.6(4) . . ?
Cl16 C3 Cl14 111.5(5) . . ?
Cl16 C3 Cl15 110.8(4) . . ?
H3 C3 Cl14 108.3(3) . . ?
H3 C3 Cl15 108.3(3) . . ?
H3 C3 Cl16 108.3(3) . . ?

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
P4 P8 N14 C26 -166.4(3) . . . . ?
P4 P8 N16 C29 -176.1(3) . . . . ?
P4 N14 P8 N16 0.2(2) . . . . ?
P4 N14 P8 C48 114.4(3) . . . . ?
P4 N14 P8 C52 -113.7(2) . . . . ?
P4 N14 C26 C24 72.8(5) . . . . ?
P4 N14 C26 C39 -104.0(5) . . . . ?
P4 N16 P8 N14 -0.2(2) . . . . ?
P4 N16 P8 C48 -120.5(3) . . . . ?
P4 N16 P8 C52 116.2(3) . . . . ?
P4 N16 C29 C25 89.9(5) . . . . ?
P4 N16 C29 C60 -91.9(5) . . . . ?
P4 C18 C68 C75 -174.4(5) . . . . ?
P4 C18 C73 C59 176.8(5) . . . . ?
P4 C65 C22 C45 -178.1(5) . . . . ?
P4 C65 C42 C82 -179.8(5) . . . . ?
P8 N14 C26 C24 -125.6(5) . . . . ?
P8 N14 C26 C39 57.6(5) . . . . ?
P8 N16 C29 C25 -95.3(5) . . . . ?
P8 N16 C29 C60 82.9(5) . . . . ?
P8 C48 C66 C141 178.5(5) . . . . ?
P8 C48 C131 C12 -179.7(5) . . . . ?
P8 C52 C20 C1 179.3(5) . . . . ?
P8 C52 C78 C46 -179.2(5) . . . . ?
N14 C26 C24 C83 -177.9(5) . . . . ?
N14 C26 C39 C34 177.1(6) . . . . ?
N16 C29 C25 C61 178.4(5) . . . . ?
N16 C29 C60 C49 -178.8(5) . . . . ?
C18 C68 C75 C43 -5.4(7) . . . . ?
C18 C73 C59 C43 0.5(7) . . . . ?
C20 C52 C78 C46 -0.0(7) . . . . ?
C20 C1 C21 C46 0.5(8) . . . . ?
C21 C46 C78 C52 0.2(7) . . . . ?
C22 C45 C97 C82 1.4(7) . . . . ?
C22 C65 C42 C82 1.9(7) . . . . ?
C24 C26 C39 C34 0.3(7) . . . . ?
C24 C83 C55 C34 1.8(8) . . . . ?
C25 C29 C60 C49 -0.5(7) . . . . ?
C25 C61 C56 C49 -2.5(7) . . . . ?
C26 C39 C34 C55 1.4(7) . . . . ?
C29 C60 C49 C56 -0.6(7) . . . . ?
C42 C82 C97 C45 0.9(7) . . . . ?
C48 C66 C141 C62 0.2(7) . . . . ?
C48 C131 C12 C62 2.1(7) . . . . ?
P3 P7 N15 C19 -167.5(3) . . . . ?
P3 P7 N35 C33 -167.5(3) . . . . ?
P3 C13 C51 C47 -176.8(4) . . . . ?
P3 C13 C53 C76 179.5(5) . . . . ?
P3 N15 P7 C32 -114.7(2) . . . . ?
P3 N15 P7 N35 1.2(2) . . . . ?
P3 N15 P7 C36 113.9(3) . . . . ?
P3 N15 C19 C27 72.2(5) . . . . ?
P3 N15 C19 C37 -104.2(5) . . . . ?
P3 N35 P7 N15 -1.3(2) . . . . ?
P3 N35 P7 C32 114.6(3) . . . . ?
P3 N35 P7 C36 -121.3(3) . . . . ?
P3 N35 C33 C64 -79.7(5) . . . . ?
P3 N35 C33 C80 98.6(5) . . . . ?
P3 C77 C28 C58 -176.3(4) . . . . ?
P3 C77 C74 C69 179.2(4) . . . . ?
P7 N15 C19 C27 -124.5(6) . . . . ?
P7 N15 C19 C37 59.1(6) . . . . ?
P7 C32 C31 C41 179.4(4) . . . . ?
P7 C32 C50 C79 -179.8(4) . . . . ?
P7 N35 C33 C64 83.9(5) . . . . ?
P7 N35 C33 C80 -97.7(5) . . . . ?
P7 C36 C57 C90 177.7(5) . . . . ?
P7 C36 C96 C72 -179.3(5) . . . . ?
C13 C51 C47 C116 -3.8(7) . . . . ?
C13 C53 C76 C116 -1.7(7) . . . . ?
N15 C19 C27 C14 -178.8(6) . . . . ?
N15 C19 C37 C91 179.2(6) . . . . ?
C19 C27 C14 C44 1.2(7) . . . . ?
C19 C37 C91 C44 -2.3(8) . . . . ?
C23 C41 C31 C32 -1.0(7) . . . . ?
C23 C79 C50 C32 1.6(7) . . . . ?
C27 C14 C44 C91 -0.7(8) . . . . ?
C28 C58 C107 C69 1.2(7) . . . . ?
C28 C77 C74 C69 2.3(7) . . . . ?
C30 C72 C96 C36 2.2(7) . . . . ?
C30 C90 C57 C36 1.0(8) . . . . ?
C31 C32 C50 C79 -2.2(6) . . . . ?
C33 C64 C38 C84 -0.9(7) . . . . ?
C33 C80 C40 C84 1.3(7) . . . . ?
C37 C91 C44 C14 1.3(8) . . . . ?
C38 C84 C40 C80 -1.6(7) . . . . ?
C47 C116 C76 C53 0.9(7) . . . . ?
C58 C107 C69 C74 1.8(7) . . . . ?


_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_d23101_a
_database_code_depnum_ccdc_archive 'CCDC 2309126'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H30 N5 P2), 2(Cl4 Ga), C4 H10 O'
_chemical_formula_sum            'C76 H70 Cl8 Ga2 N10 O P4'
_chemical_formula_weight         1686.34

# start Validation Reply Form
_vrf_PLAT230_d23101_a            
;
PROBLEM: Hirshfeld Test Diff for    C27B     --C28B     .        8.1 s.u.  
RESPONSE: This report has been duly noted but in the case of this benzene 
ring (which these atoms are a part of) the anisotropic displacement 
parameters did not give any clear indication of a reasonable disorder 
model for the ring.

;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9147(7)
_cell_length_b                   18.9028(13)
_cell_length_c                   23.4750(17)
_cell_angle_alpha                68.039(3)
_cell_angle_beta                 85.656(3)
_cell_angle_gamma                76.810(3)
_cell_volume                     3972.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9650
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      66.26

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.467
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Kraue et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56058
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         66.279
_diffrn_reflns_theta_full        66.279
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             13516
_reflns_number_gt                11150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_cell_refinement       APEX4
_computing_data_reduction        APEX4
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+6.0019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13516
_refine_ls_number_parameters     985
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.30396(4) 0.82684(2) 0.53507(2) 0.04187(13) Uani 0.472(3) 1 d D . P A 1
Cl1 Cl 0.2607(4) 0.8168(2) 0.63071(10) 0.0873(11) Uani 0.472(3) 1 d D . P A 1
Cl2 Cl 0.1703(4) 0.76836(17) 0.51123(14) 0.0857(11) Uani 0.472(3) 1 d D . P A 1
Cl3 Cl 0.5158(2) 0.77694(16) 0.53185(11) 0.0766(10) Uani 0.472(3) 1 d D . P A 1
Cl4 Cl 0.2678(8) 0.9452(3) 0.4692(3) 0.099(3) Uani 0.472(3) 1 d D . P A 1
Ga1A Ga 0.30396(4) 0.82684(2) 0.53507(2) 0.04187(13) Uani 0.363(4) 1 d D . P B
2
Cl1A Cl 0.1469(7) 0.8029(5) 0.5993(3) 0.148(3) Uani 0.363(4) 1 d D . P B 2
Cl2A Cl 0.3244(12) 0.7424(3) 0.4883(3) 0.146(5) Uani 0.363(4) 1 d D . P B 2
Cl3A Cl 0.4960(4) 0.8094(3) 0.5790(2) 0.1018(17) Uani 0.363(4) 1 d D . P B 2
Cl4A Cl 0.2523(7) 0.9421(3) 0.4646(4) 0.072(3) Uani 0.363(4) 1 d D . P B 2
Ga1B Ga 0.30396(4) 0.82684(2) 0.53507(2) 0.04187(13) Uani 0.165(3) 1 d D . P C
3
Cl1B Cl 0.2462(9) 0.7637(5) 0.6307(3) 0.069(2) Uani 0.165(3) 1 d D . P C 3
Cl2B Cl 0.3619(15) 0.7419(7) 0.4906(6) 0.105(6) Uani 0.165(3) 1 d D . P C 3
Cl3B Cl 0.4749(11) 0.8753(10) 0.5398(7) 0.159(7) Uani 0.165(3) 1 d D . P C 3
Cl4B Cl 0.1339(8) 0.9179(4) 0.4884(4) 0.085(3) Uani 0.165(3) 1 d D . P C 3
Ga2 Ga 0.31095(5) 0.79988(3) 0.06378(2) 0.04818(14) Uani 1 1 d D . . . .
Cl5 Cl 0.25992(11) 0.74202(6) 0.15982(5) 0.0632(3) Uani 1 1 d D . . . .
Cl6 Cl 0.12468(11) 0.84846(8) 0.00754(5) 0.0757(3) Uani 1 1 d D . . . .
Cl7 Cl 0.41740(12) 0.89027(6) 0.06062(5) 0.0629(3) Uani 1 1 d D . . . .
Cl8 Cl 0.44881(10) 0.71449(6) 0.03268(5) 0.0562(2) Uani 1 1 d D . . . .
P1A P -0.02941(10) 0.94024(5) 0.26403(5) 0.0464(2) Uani 1 1 d . . . . .
P2A P 0.11754(10) 1.04822(5) 0.23510(4) 0.0425(2) Uani 1 1 d . . . . .
N1A N 0.1380(3) 0.95163(16) 0.25747(14) 0.0427(7) Uani 1 1 d . . . . .
N2A N -0.0462(3) 1.05282(16) 0.23754(15) 0.0486(7) Uani 1 1 d . . . . .
N3A N 0.0382(3) 0.83647(17) 0.28612(17) 0.0541(8) Uani 1 1 d . . . . .
N4A N -0.0428(3) 0.79291(17) 0.29577(16) 0.0512(8) Uani 1 1 d . . . . .
N5A N -0.1088(4) 0.74819(19) 0.30566(19) 0.0635(10) Uani 1 1 d . . . . .
C1A C 0.2678(4) 0.8955(2) 0.2739(2) 0.0475(9) Uani 1 1 d . . . . .
C2A C 0.3489(5) 0.8788(3) 0.2282(3) 0.0727(13) Uani 1 1 d . . . . .
H2AA H 0.316816 0.900340 0.186850 0.087 Uiso 1 1 calc R U . . .
C3A C 0.4799(6) 0.8292(3) 0.2445(4) 0.099(2) Uani 1 1 d . . . . .
H3AA H 0.538375 0.817686 0.213756 0.119 Uiso 1 1 calc R U . . .
C4A C 0.5243(5) 0.7972(3) 0.3045(5) 0.099(2) Uani 1 1 d . . . . .
H4AA H 0.613390 0.763645 0.314841 0.119 Uiso 1 1 calc R U . . .
C5A C 0.4424(5) 0.8129(3) 0.3493(3) 0.0847(17) Uani 1 1 d . . . . .
H5AA H 0.473820 0.789740 0.390807 0.102 Uiso 1 1 calc R U . . .
C6A C 0.3137(4) 0.8624(2) 0.3345(2) 0.0602(11) Uani 1 1 d . . . . .
H6AA H 0.256672 0.873747 0.365732 0.072 Uiso 1 1 calc R U . . .
C7A C -0.1604(4) 1.1171(2) 0.21427(19) 0.0516(10) Uani 1 1 d . . . . .
C8A C -0.2611(4) 1.1345(2) 0.2551(2) 0.0664(13) Uani 1 1 d . . . . .
H8AA H -0.250490 1.105550 0.297991 0.080 Uiso 1 1 calc R U . . .
C9A C -0.3762(5) 1.1942(3) 0.2322(2) 0.0723(14) Uani 1 1 d . . . . .
H9AA H -0.444791 1.205599 0.259885 0.087 Uiso 1 1 calc R U . . .
C10A C -0.3934(5) 1.2368(3) 0.1710(3) 0.0709(13) Uani 1 1 d . . . . .
H10A H -0.472646 1.277933 0.156265 0.085 Uiso 1 1 calc R U . . .
C11A C -0.2942(5) 1.2198(2) 0.1305(2) 0.0648(11) Uani 1 1 d . . . . .
H11A H -0.305405 1.249228 0.087643 0.078 Uiso 1 1 calc R U . . .
C12A C -0.1788(4) 1.1598(2) 0.1523(2) 0.0544(10) Uani 1 1 d . . . . .
H12A H -0.111785 1.147933 0.124187 0.065 Uiso 1 1 calc R U . . .
C13A C 0.1943(4) 1.0899(2) 0.16237(16) 0.0417(8) Uani 1 1 d . . . . .
C14A C 0.1831(4) 1.0622(2) 0.11650(19) 0.0548(10) Uani 1 1 d . . . . .
H14A H 0.134496 1.021822 0.123806 0.066 Uiso 1 1 calc R U . . .
C15A C 0.2425(5) 1.0933(3) 0.06025(19) 0.0636(11) Uani 1 1 d . . . . .
H15A H 0.235667 1.074162 0.028700 0.076 Uiso 1 1 calc R U . . .
C16A C 0.3125(4) 1.1528(3) 0.04993(19) 0.0623(11) Uani 1 1 d . . . . .
H16A H 0.355154 1.173566 0.011430 0.075 Uiso 1 1 calc R U . . .
C17A C 0.3205(5) 1.1818(3) 0.0947(2) 0.0683(13) Uani 1 1 d . . . . .
H17A H 0.366210 1.223545 0.086743 0.082 Uiso 1 1 calc R U . . .
C18A C 0.2624(5) 1.1506(2) 0.15110(19) 0.0576(10) Uani 1 1 d . . . . .
H18A H 0.268682 1.170339 0.182331 0.069 Uiso 1 1 calc R U . . .
C19A C 0.1860(5) 1.0773(2) 0.28862(17) 0.0521(10) Uani 1 1 d . . . . .
C20A C 0.0953(7) 1.1147(2) 0.3218(2) 0.0793(16) Uani 1 1 d . . . . .
H20A H -0.001887 1.124085 0.316133 0.095 Uiso 1 1 calc R U . . .
C21A C 0.1468(12) 1.1380(3) 0.3626(3) 0.127(4) Uani 1 1 d . . . . .
H21A H 0.084539 1.164091 0.384883 0.152 Uiso 1 1 calc R U . . .
C22A C 0.2842(13) 1.1246(3) 0.3719(3) 0.126(4) Uani 1 1 d . . . . .
H22A H 0.317293 1.141455 0.400583 0.151 Uiso 1 1 calc R U . . .
C23A C 0.3783(8) 1.0867(3) 0.3402(2) 0.0891(19) Uani 1 1 d . . . . .
H23A H 0.475028 1.077228 0.347235 0.107 Uiso 1 1 calc R U . . .
C24A C 0.3288(6) 1.0626(3) 0.29774(19) 0.0639(12) Uani 1 1 d . . . . .
H24A H 0.391393 1.036619 0.275476 0.077 Uiso 1 1 calc R U . . .
C25A C -0.1306(4) 0.9509(2) 0.19950(19) 0.0496(9) Uani 1 1 d . . . . .
C26A C -0.0676(4) 0.9223(2) 0.1557(2) 0.0564(10) Uani 1 1 d . . . . .
H26A H 0.026160 0.894419 0.161245 0.068 Uiso 1 1 calc R U . . .
C27A C -0.1405(5) 0.9341(3) 0.1035(2) 0.0669(12) Uani 1 1 d . . . . .
H27A H -0.095172 0.916164 0.072716 0.080 Uiso 1 1 calc R U . . .
C28A C -0.2779(5) 0.9715(3) 0.0961(2) 0.0720(13) Uani 1 1 d . . . . .
H28A H -0.327978 0.978323 0.060863 0.086 Uiso 1 1 calc R U . . .
C29A C -0.3428(5) 0.9991(3) 0.1402(3) 0.0712(14) Uani 1 1 d . . . . .
H29A H -0.438036 1.024333 0.135373 0.085 Uiso 1 1 calc R U . . .
C30A C -0.2699(4) 0.9904(2) 0.1915(2) 0.0596(11) Uani 1 1 d . . . . .
H30A H -0.314220 1.011000 0.220945 0.072 Uiso 1 1 calc R U . . .
C31A C -0.1236(4) 0.9336(2) 0.3343(2) 0.0553(10) Uani 1 1 d . . . . .
C32A C -0.0665(5) 0.9510(2) 0.3795(2) 0.0653(12) Uani 1 1 d . . . . .
H32A H 0.021592 0.964369 0.373019 0.078 Uiso 1 1 calc R U . . .
C33A C -0.1363(6) 0.9488(3) 0.4325(2) 0.0833(15) Uani 1 1 d . . . . .
H33A H -0.096244 0.959527 0.463148 0.100 Uiso 1 1 calc R U . . .
C34A C -0.2662(7) 0.9308(3) 0.4410(3) 0.0950(19) Uani 1 1 d . . . . .
H34A H -0.317835 0.931965 0.476519 0.114 Uiso 1 1 calc R U . . .
C35A C -0.3211(6) 0.9111(3) 0.3976(3) 0.0842(16) Uani 1 1 d . . . . .
H35A H -0.408190 0.896517 0.404893 0.101 Uiso 1 1 calc R U . . .
C36A C -0.2513(5) 0.9125(2) 0.3441(2) 0.0662(12) Uani 1 1 d . . . . .
H36A H -0.289785 0.899155 0.314640 0.079 Uiso 1 1 calc R U . . .
C10B C 0.1998(6) 0.6511(3) 0.4078(3) 0.0831(16) Uani 1 1 d . . . . .
H10B H 0.227643 0.680993 0.427679 0.100 Uiso 1 1 calc R U . . .
C11B C 0.1131(6) 0.6017(3) 0.4368(3) 0.0829(15) Uani 1 1 d . . . . .
H11B H 0.081189 0.597584 0.476830 0.099 Uiso 1 1 calc R U . . .
C12B C 0.0711(5) 0.5575(3) 0.4084(2) 0.0643(11) Uani 1 1 d . . . . .
H12B H 0.009983 0.523904 0.428512 0.077 Uiso 1 1 calc R U . . .
C13B C -0.2075(4) 0.5135(2) 0.34413(19) 0.0496(9) Uani 1 1 d . . . . .
C14B C -0.2440(5) 0.4426(3) 0.3731(2) 0.0673(12) Uani 1 1 d . . . . .
H14B H -0.189721 0.397108 0.367839 0.081 Uiso 1 1 calc R U . . .
C15B C -0.3593(5) 0.4376(3) 0.4098(3) 0.0835(16) Uani 1 1 d . . . . .
H15B H -0.385706 0.388884 0.429040 0.100 Uiso 1 1 calc R U . . .
C16B C -0.4355(5) 0.5023(3) 0.4186(2) 0.0721(13) Uani 1 1 d . . . . .
H16B H -0.515551 0.498431 0.443506 0.087 Uiso 1 1 calc R U . . .
C17B C -0.3980(4) 0.5735(3) 0.3917(2) 0.0636(11) Uani 1 1 d . . . . .
H17B H -0.449917 0.618059 0.399038 0.076 Uiso 1 1 calc R U . . .
C18B C -0.2842(4) 0.5789(3) 0.3541(2) 0.0595(11) Uani 1 1 d . . . . .
H18B H -0.258091 0.627694 0.334941 0.071 Uiso 1 1 calc R U . . .
C19B C -0.1271(4) 0.6093(2) 0.22615(17) 0.0435(8) Uani 1 1 d . . . . .
C20B C -0.0437(4) 0.6608(2) 0.19521(18) 0.0471(9) Uani 1 1 d . . . . .
H20B H 0.049994 0.650096 0.207775 0.057 Uiso 1 1 calc R U . . .
C21B C -0.0965(5) 0.7279(2) 0.14599(19) 0.0581(10) Uani 1 1 d . . . . .
H21B H -0.039116 0.763348 0.124767 0.070 Uiso 1 1 calc R U . . .
C22B C -0.2307(5) 0.7430(3) 0.1280(2) 0.0705(13) Uani 1 1 d . . . . .
H22B H -0.266680 0.789628 0.094455 0.085 Uiso 1 1 calc R U . . .
C23B C -0.3146(5) 0.6922(3) 0.1574(2) 0.0711(13) Uani 1 1 d . . . . .
H23B H -0.407405 0.703145 0.143575 0.085 Uiso 1 1 calc R U . . .
C24B C -0.2651(4) 0.6252(3) 0.2069(2) 0.0589(10) Uani 1 1 d . . . . .
H24B H -0.323599 0.590234 0.227827 0.071 Uiso 1 1 calc R U . . .
C25B C 0.1795(5) 0.3708(2) 0.3974(2) 0.0613(11) Uani 1 1 d . . . . .
C26B C 0.1068(6) 0.3140(3) 0.4315(2) 0.0790(14) Uani 1 1 d . . . . .
H26B H 0.045057 0.297892 0.412211 0.095 Uiso 1 1 calc R U . . .
C27B C 0.1282(8) 0.2803(3) 0.4972(3) 0.108(2) Uani 1 1 d . . . . .
H27B H 0.081824 0.240783 0.522370 0.129 Uiso 1 1 calc R U . . .
C28B C 0.2184(9) 0.3070(4) 0.5227(3) 0.124(3) Uani 1 1 d . . . . .
H28B H 0.232553 0.284956 0.565904 0.149 Uiso 1 1 calc R U . . .
C29B C 0.2858(8) 0.3619(4) 0.4897(3) 0.112(2) Uani 1 1 d . . . . .
H29B H 0.345644 0.378777 0.509254 0.135 Uiso 1 1 calc R U . . .
C30B C 0.2683(6) 0.3943(3) 0.4269(2) 0.0781(15) Uani 1 1 d . . . . .
H30B H 0.317390 0.433119 0.403241 0.094 Uiso 1 1 calc R U . . .
C31B C 0.3132(4) 0.4438(2) 0.2724(2) 0.0524(10) Uani 1 1 d . . . . .
C32B C 0.3051(4) 0.5092(2) 0.2193(2) 0.0583(10) Uani 1 1 d . . . . .
H32B H 0.218587 0.544226 0.205460 0.070 Uiso 1 1 calc R U . . .
C33B C 0.4265(5) 0.5235(3) 0.1861(3) 0.0741(14) Uani 1 1 d . . . . .
H33B H 0.423228 0.568223 0.149485 0.089 Uiso 1 1 calc R U . . .
C34B C 0.5506(5) 0.4712(3) 0.2075(3) 0.0812(16) Uani 1 1 d . . . . .
H34B H 0.632828 0.480714 0.185297 0.097 Uiso 1 1 calc R U . . .
C35B C 0.5581(5) 0.4064(3) 0.2598(3) 0.0840(16) Uani 1 1 d . . . . .
H35B H 0.644894 0.371578 0.273529 0.101 Uiso 1 1 calc R U . . .
C36B C 0.4400(4) 0.3915(3) 0.2926(3) 0.0719(13) Uani 1 1 d . . . . .
H36B H 0.444591 0.345965 0.328697 0.086 Uiso 1 1 calc R U . . .
P1B P 0.16185(9) 0.41584(5) 0.31457(5) 0.0483(2) Uani 1 1 d . . . . .
P2B P -0.06550(9) 0.52496(5) 0.29173(5) 0.0433(2) Uani 1 1 d . . . . .
N1B N 0.0024(3) 0.44286(17) 0.27956(15) 0.0475(7) Uani 1 1 d . . . . .
N2B N 0.0823(3) 0.51821(16) 0.31828(14) 0.0448(7) Uani 1 1 d . . . . .
N3B N 0.1962(3) 0.32185(18) 0.30888(18) 0.0545(8) Uani 1 1 d . . . . .
N4B N 0.2355(4) 0.3115(2) 0.2617(2) 0.0634(10) Uani 1 1 d . . . . .
N5B N 0.2748(5) 0.2958(3) 0.2193(3) 0.0922(14) Uani 1 1 d . . . . .
C1B C -0.0379(4) 0.4154(2) 0.2344(2) 0.0520(10) Uani 1 1 d . . . . .
C2B C -0.0824(4) 0.3466(2) 0.2528(2) 0.0589(11) Uani 1 1 d . . . . .
H2BA H -0.088267 0.316390 0.295194 0.071 Uiso 1 1 calc R U . . .
C3B C -0.1187(5) 0.3215(3) 0.2083(3) 0.0704(13) Uani 1 1 d . . . . .
H3BA H -0.150252 0.274155 0.220751 0.085 Uiso 1 1 calc R U . . .
C4B C -0.1095(6) 0.3640(3) 0.1472(3) 0.0796(14) Uani 1 1 d . . . . .
H4BA H -0.135420 0.346287 0.117618 0.096 Uiso 1 1 calc R U . . .
C5B C -0.0628(5) 0.4329(3) 0.1281(3) 0.0753(13) Uani 1 1 d . . . . .
H5BA H -0.055901 0.462419 0.085605 0.090 Uiso 1 1 calc R U . . .
C6B C -0.0261(5) 0.4580(3) 0.1722(2) 0.0624(11) Uani 1 1 d . . . . .
H6BA H 0.007326 0.504736 0.159663 0.075 Uiso 1 1 calc R U . . .
C7B C 0.1197(4) 0.5632(2) 0.35041(18) 0.0474(9) Uani 1 1 d . . . . .
C8B C 0.2084(4) 0.6128(2) 0.3215(2) 0.0529(10) Uani 1 1 d . . . . .
H8BA H 0.243300 0.616396 0.281900 0.063 Uiso 1 1 calc R U . . .
C9B C 0.2458(5) 0.6571(3) 0.3507(3) 0.0700(14) Uani 1 1 d . . . . .
H9BA H 0.304453 0.692202 0.330425 0.084 Uiso 1 1 calc R U . . .
O1S O 0.1485(5) 0.5514(3) 0.0258(2) 0.1020(12) Uani 1 1 d . . . . .
C1S C 0.3122(10) 0.4335(6) 0.0363(6) 0.181(5) Uani 1 1 d . . . . .
H1SA H 0.410386 0.408752 0.045177 0.271 Uiso 1 1 calc R U . . .
H1SB H 0.255376 0.402264 0.067111 0.271 Uiso 1 1 calc R U . . .
H1SC H 0.288639 0.436881 -0.004596 0.271 Uiso 1 1 calc R U . . .
C2S C 0.2853(8) 0.5127(5) 0.0380(4) 0.124(2) Uani 1 1 d . . . . .
H2SA H 0.311330 0.508960 0.079059 0.148 Uiso 1 1 calc R U . . .
H2SB H 0.344582 0.543566 0.007374 0.148 Uiso 1 1 calc R U . . .
C3S C 0.1164(7) 0.6271(4) 0.0275(3) 0.0938(17) Uani 1 1 d . . . . .
H3SA H 0.177094 0.659046 -0.001105 0.113 Uiso 1 1 calc R U . . .
H3SB H 0.133701 0.624040 0.069449 0.113 Uiso 1 1 calc R U . . .
C4S C -0.0287(8) 0.6643(5) 0.0103(4) 0.121(2) Uani 1 1 d . . . . .
H4SA H -0.049053 0.716850 0.011765 0.182 Uiso 1 1 calc R U . . .
H4SB H -0.045477 0.668035 -0.031441 0.182 Uiso 1 1 calc R U . . .
H4SC H -0.088808 0.633079 0.039013 0.182 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl3 2.105(2) . ?
Ga1 Cl2 2.130(2) . ?
Ga1 Cl4 2.158(4) . ?
Ga1 Cl1 2.198(2) . ?
Ga1A Cl1A 2.087(4) . ?
Ga1A Cl3A 2.134(3) . ?
Ga1A Cl4A 2.160(4) . ?
Ga1A Cl2A 2.219(4) . ?
Ga1B Cl3B 2.131(6) . ?
Ga1B Cl4B 2.133(5) . ?
Ga1B Cl2B 2.177(6) . ?
Ga1B Cl1B 2.214(5) . ?
Ga2 Cl6 2.1647(11) . ?
Ga2 Cl8 2.1750(11) . ?
Ga2 Cl7 2.1806(11) . ?
Ga2 Cl5 2.1841(11) . ?
P1A N1A 1.710(3) . ?
P1A C25A 1.803(4) . ?
P1A N3A 1.805(3) . ?
P1A C31A 1.809(4) . ?
P1A N2A 1.951(3) . ?
P1A P2A 2.6307(12) . ?
P2A N2A 1.604(3) . ?
P2A N1A 1.668(3) . ?
P2A C19A 1.777(4) . ?
P2A C13A 1.785(4) . ?
N1A C1A 1.442(5) . ?
N2A C7A 1.423(5) . ?
N3A N4A 1.228(4) . ?
N4A N5A 1.131(4) . ?
C1A C2A 1.379(6) . ?
C1A C6A 1.387(6) . ?
C2A C3A 1.401(8) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.369(10) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.360(9) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.380(6) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A C12A 1.377(6) . ?
C7A C8A 1.401(6) . ?
C8A C9A 1.384(6) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.360(7) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.386(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.385(6) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.383(5) . ?
C13A C18A 1.393(5) . ?
C14A C15A 1.377(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.391(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.369(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.374(6) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.390(6) . ?
C19A C24A 1.396(7) . ?
C20A C21A 1.365(9) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.347(12) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.388(11) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.399(6) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.379(6) . ?
C25A C30A 1.402(6) . ?
C26A C27A 1.389(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.375(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.381(8) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.387(7) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C36A 1.390(6) . ?
C31A C32A 1.411(7) . ?
C32A C33A 1.370(7) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.388(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.389(9) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.382(7) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C10B C9B 1.354(8) . ?
C10B C11B 1.370(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.390(7) . ?
C11B H11B 0.9500 . ?
C12B C7B 1.382(6) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.375(6) . ?
C13B C18B 1.386(6) . ?
C13B P2B 1.794(4) . ?
C14B C15B 1.377(7) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.361(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.379(7) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.377(6) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.381(5) . ?
C19B C24B 1.403(5) . ?
C19B P2B 1.774(3) . ?
C20B C21B 1.382(5) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.361(6) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.369(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.378(6) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.392(6) . ?
C25B C30B 1.397(7) . ?
C25B P1B 1.812(4) . ?
C26B C27B 1.442(8) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.388(10) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.326(10) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.375(8) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.380(6) . ?
C31B C36B 1.398(6) . ?
C31B P1B 1.805(4) . ?
C32B C33B 1.407(6) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.382(8) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.363(8) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.378(7) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
P1B N1B 1.717(3) . ?
P1B N3B 1.785(3) . ?
P1B N2B 1.948(3) . ?
P1B P2B 2.6187(13) . ?
P2B N2B 1.596(3) . ?
P2B N1B 1.664(3) . ?
N1B C1B 1.458(5) . ?
N2B C7B 1.448(5) . ?
N3B N4B 1.217(6) . ?
N4B N5B 1.156(6) . ?
C1B C2B 1.373(5) . ?
C1B C6B 1.390(6) . ?
C2B C3B 1.396(7) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.365(8) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.384(7) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.389(6) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.387(5) . ?
C8B C9B 1.385(6) . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
O1S C2S 1.380(8) . ?
O1S C3S 1.408(7) . ?
C1S C2S 1.475(11) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.464(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
Cl3 Ga1 Cl2 113.61(14) . . ?
Cl3 Ga1 Cl4 107.4(2) . . ?
Cl2 Ga1 Cl4 107.5(2) . . ?
Cl3 Ga1 Cl1 106.53(11) . . ?
Cl2 Ga1 Cl1 107.50(15) . . ?
Cl4 Ga1 Cl1 114.5(3) . . ?
Cl1A Ga1A Cl3A 111.1(2) . . ?
Cl1A Ga1A Cl4A 112.9(3) . . ?
Cl3A Ga1A Cl4A 110.9(3) . . ?
Cl1A Ga1A Cl2A 105.8(3) . . ?
Cl3A Ga1A Cl2A 109.1(3) . . ?
Cl4A Ga1A Cl2A 106.6(3) . . ?
Cl3B Ga1B Cl4B 109.9(5) . . ?
Cl3B Ga1B Cl2B 111.1(5) . . ?
Cl4B Ga1B Cl2B 111.2(4) . . ?
Cl3B Ga1B Cl1B 107.2(4) . . ?
Cl4B Ga1B Cl1B 110.0(3) . . ?
Cl2B Ga1B Cl1B 107.4(4) . . ?
Cl6 Ga2 Cl8 109.41(5) . . ?
Cl6 Ga2 Cl7 111.70(5) . . ?
Cl8 Ga2 Cl7 109.78(4) . . ?
Cl6 Ga2 Cl5 110.32(5) . . ?
Cl8 Ga2 Cl5 108.76(5) . . ?
Cl7 Ga2 Cl5 106.81(5) . . ?
N1A P1A C25A 122.86(17) . . ?
N1A P1A N3A 87.92(14) . . ?
C25A P1A N3A 95.95(17) . . ?
N1A P1A C31A 120.42(19) . . ?
C25A P1A C31A 115.9(2) . . ?
N3A P1A C31A 95.50(17) . . ?
N1A P1A N2A 75.67(13) . . ?
C25A P1A N2A 92.35(15) . . ?
N3A P1A N2A 163.57(15) . . ?
C31A P1A N2A 93.58(15) . . ?
N1A P1A P2A 38.26(9) . . ?
C25A P1A P2A 111.60(12) . . ?
N3A P1A P2A 126.18(11) . . ?
C31A P1A P2A 110.84(14) . . ?
N2A P1A P2A 37.41(9) . . ?
N2A P2A N1A 87.06(15) . . ?
N2A P2A C19A 116.50(19) . . ?
N1A P2A C19A 113.20(17) . . ?
N2A P2A C13A 118.53(17) . . ?
N1A P2A C13A 112.49(16) . . ?
C19A P2A C13A 107.87(17) . . ?
N2A P2A P1A 47.64(11) . . ?
N1A P2A P1A 39.42(10) . . ?
C19A P2A P1A 124.98(13) . . ?
C13A P2A P1A 126.05(12) . . ?
C1A N1A P2A 125.7(2) . . ?
C1A N1A P1A 131.5(2) . . ?
P2A N1A P1A 102.31(16) . . ?
C7A N2A P2A 131.4(2) . . ?
C7A N2A P1A 132.1(3) . . ?
P2A N2A P1A 94.95(15) . . ?
N4A N3A P1A 119.2(3) . . ?
N5A N4A N3A 174.7(4) . . ?
C2A C1A C6A 120.7(4) . . ?
C2A C1A N1A 119.1(4) . . ?
C6A C1A N1A 120.1(4) . . ?
C1A C2A C3A 118.2(6) . . ?
C1A C2A H2AA 120.9 . . ?
C3A C2A H2AA 120.9 . . ?
C4A C3A C2A 120.6(6) . . ?
C4A C3A H3AA 119.7 . . ?
C2A C3A H3AA 119.7 . . ?
C5A C4A C3A 120.7(5) . . ?
C5A C4A H4AA 119.6 . . ?
C3A C4A H4AA 119.6 . . ?
C4A C5A C6A 120.0(6) . . ?
C4A C5A H5AA 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C5A C6A C1A 119.8(5) . . ?
C5A C6A H6AA 120.1 . . ?
C1A C6A H6AA 120.1 . . ?
C12A C7A C8A 119.1(4) . . ?
C12A C7A N2A 121.7(4) . . ?
C8A C7A N2A 119.1(4) . . ?
C9A C8A C7A 119.3(4) . . ?
C9A C8A H8AA 120.4 . . ?
C7A C8A H8AA 120.4 . . ?
C10A C9A C8A 121.5(4) . . ?
C10A C9A H9AA 119.2 . . ?
C8A C9A H9AA 119.2 . . ?
C9A C10A C11A 119.4(4) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A H10A 120.3 . . ?
C12A C11A C10A 120.1(4) . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C7A C12A C11A 120.6(4) . . ?
C7A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C14A C13A C18A 120.0(3) . . ?
C14A C13A P2A 119.1(3) . . ?
C18A C13A P2A 120.9(3) . . ?
C15A C14A C13A 119.9(4) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 119.5(4) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A H15A 120.2 . . ?
C17A C16A C15A 120.7(4) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C16A C17A C18A 120.0(4) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C13A 119.8(4) . . ?
C17A C18A H18A 120.1 . . ?
C13A C18A H18A 120.1 . . ?
C20A C19A C24A 120.1(4) . . ?
C20A C19A P2A 119.1(4) . . ?
C24A C19A P2A 120.8(3) . . ?
C21A C20A C19A 119.6(7) . . ?
C21A C20A H20A 120.2 . . ?
C19A C20A H20A 120.2 . . ?
C22A C21A C20A 121.2(7) . . ?
C22A C21A H21A 119.4 . . ?
C20A C21A H21A 119.4 . . ?
C21A C22A C23A 121.0(6) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C22A C23A C24A 119.2(7) . . ?
C22A C23A H23A 120.4 . . ?
C24A C23A H23A 120.4 . . ?
C19A C24A C23A 118.9(5) . . ?
C19A C24A H24A 120.5 . . ?
C23A C24A H24A 120.5 . . ?
C26A C25A C30A 119.3(4) . . ?
C26A C25A P1A 119.1(3) . . ?
C30A C25A P1A 121.6(3) . . ?
C25A C26A C27A 120.4(4) . . ?
C25A C26A H26A 119.8 . . ?
C27A C26A H26A 119.8 . . ?
C28A C27A C26A 120.3(5) . . ?
C28A C27A H27A 119.8 . . ?
C26A C27A H27A 119.8 . . ?
C27A C28A C29A 119.8(5) . . ?
C27A C28A H28A 120.1 . . ?
C29A C28A H28A 120.1 . . ?
C28A C29A C30A 120.5(4) . . ?
C28A C29A H29A 119.8 . . ?
C30A C29A H29A 119.8 . . ?
C29A C30A C25A 119.7(5) . . ?
C29A C30A H30A 120.2 . . ?
C25A C30A H30A 120.2 . . ?
C36A C31A C32A 119.7(4) . . ?
C36A C31A P1A 121.2(4) . . ?
C32A C31A P1A 119.1(3) . . ?
C33A C32A C31A 121.0(5) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C32A C33A C34A 119.0(6) . . ?
C32A C33A H33A 120.5 . . ?
C34A C33A H33A 120.5 . . ?
C33A C34A C35A 120.3(5) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A H34A 119.9 . . ?
C36A C35A C34A 121.2(5) . . ?
C36A C35A H35A 119.4 . . ?
C34A C35A H35A 119.4 . . ?
C35A C36A C31A 118.8(5) . . ?
C35A C36A H36A 120.6 . . ?
C31A C36A H36A 120.6 . . ?
C9B C10B C11B 119.8(5) . . ?
C9B C10B H10B 120.1 . . ?
C11B C10B H10B 120.1 . . ?
C10B C11B C12B 120.9(5) . . ?
C10B C11B H11B 119.5 . . ?
C12B C11B H11B 119.5 . . ?
C7B C12B C11B 119.0(5) . . ?
C7B C12B H12B 120.5 . . ?
C11B C12B H12B 120.5 . . ?
C14B C13B C18B 119.5(4) . . ?
C14B C13B P2B 122.0(3) . . ?
C18B C13B P2B 118.5(3) . . ?
C13B C14B C15B 119.9(4) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.2(5) . . ?
C16B C15B H15B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C15B C16B C17B 120.9(4) . . ?
C15B C16B H16B 119.6 . . ?
C17B C16B H16B 119.6 . . ?
C18B C17B C16B 119.0(4) . . ?
C18B C17B H17B 120.5 . . ?
C16B C17B H17B 120.5 . . ?
C17B C18B C13B 120.4(4) . . ?
C17B C18B H18B 119.8 . . ?
C13B C18B H18B 119.8 . . ?
C20B C19B C24B 119.6(3) . . ?
C20B C19B P2B 121.3(3) . . ?
C24B C19B P2B 119.1(3) . . ?
C19B C20B C21B 120.1(4) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 119.9(4) . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C23B 121.0(4) . . ?
C21B C22B H22B 119.5 . . ?
C23B C22B H22B 119.5 . . ?
C22B C23B C24B 120.3(4) . . ?
C22B C23B H23B 119.8 . . ?
C24B C23B H23B 119.8 . . ?
C23B C24B C19B 119.1(4) . . ?
C23B C24B H24B 120.4 . . ?
C19B C24B H24B 120.4 . . ?
C26B C25B C30B 120.1(5) . . ?
C26B C25B P1B 121.3(4) . . ?
C30B C25B P1B 118.6(3) . . ?
C25B C26B C27B 117.8(6) . . ?
C25B C26B H26B 121.1 . . ?
C27B C26B H26B 121.1 . . ?
C28B C27B C26B 118.2(6) . . ?
C28B C27B H27B 120.9 . . ?
C26B C27B H27B 120.9 . . ?
C29B C28B C27B 123.3(6) . . ?
C29B C28B H28B 118.3 . . ?
C27B C28B H28B 118.3 . . ?
C28B C29B C30B 119.5(7) . . ?
C28B C29B H29B 120.2 . . ?
C30B C29B H29B 120.2 . . ?
C29B C30B C25B 121.0(6) . . ?
C29B C30B H30B 119.5 . . ?
C25B C30B H30B 119.5 . . ?
C32B C31B C36B 120.6(4) . . ?
C32B C31B P1B 122.6(3) . . ?
C36B C31B P1B 116.5(3) . . ?
C31B C32B C33B 119.3(4) . . ?
C31B C32B H32B 120.4 . . ?
C33B C32B H32B 120.4 . . ?
C34B C33B C32B 118.8(5) . . ?
C34B C33B H33B 120.6 . . ?
C32B C33B H33B 120.6 . . ?
C35B C34B C33B 121.8(4) . . ?
C35B C34B H34B 119.1 . . ?
C33B C34B H34B 119.1 . . ?
C34B C35B C36B 120.0(5) . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B C31B 119.5(5) . . ?
C35B C36B H36B 120.3 . . ?
C31B C36B H36B 120.3 . . ?
N1B P1B N3B 92.62(15) . . ?
N1B P1B C31B 121.74(18) . . ?
N3B P1B C31B 94.85(18) . . ?
N1B P1B C25B 120.78(19) . . ?
N3B P1B C25B 90.47(19) . . ?
C31B P1B C25B 116.8(2) . . ?
N1B P1B N2B 75.56(13) . . ?
N3B P1B N2B 167.43(15) . . ?
C31B P1B N2B 95.06(16) . . ?
C25B P1B N2B 91.95(17) . . ?
N1B P1B P2B 38.51(11) . . ?
N3B P1B P2B 130.33(12) . . ?
C31B P1B P2B 116.24(13) . . ?
C25B P1B P2B 106.40(15) . . ?
N2B P1B P2B 37.39(9) . . ?
N2B P2B N1B 87.40(15) . . ?
N2B P2B C19B 116.50(16) . . ?
N1B P2B C19B 116.69(17) . . ?
N2B P2B C13B 117.89(18) . . ?
N1B P2B C13B 111.52(17) . . ?
C19B P2B C13B 106.35(18) . . ?
N2B P2B P1B 47.83(11) . . ?
N1B P2B P1B 39.99(11) . . ?
C19B P2B P1B 132.93(14) . . ?
C13B P2B P1B 120.07(12) . . ?
C1B N1B P2B 129.0(2) . . ?
C1B N1B P1B 126.5(3) . . ?
P2B N1B P1B 101.50(17) . . ?
C7B N2B P2B 128.6(3) . . ?
C7B N2B P1B 134.1(2) . . ?
P2B N2B P1B 94.78(15) . . ?
N4B N3B P1B 122.6(3) . . ?
N5B N4B N3B 175.0(5) . . ?
C2B C1B C6B 119.9(4) . . ?
C2B C1B N1B 120.6(4) . . ?
C6B C1B N1B 119.4(3) . . ?
C1B C2B C3B 119.2(5) . . ?
C1B C2B H2BA 120.4 . . ?
C3B C2B H2BA 120.4 . . ?
C4B C3B C2B 120.9(4) . . ?
C4B C3B H3BA 119.5 . . ?
C2B C3B H3BA 119.5 . . ?
C3B C4B C5B 120.5(5) . . ?
C3B C4B H4BA 119.8 . . ?
C5B C4B H4BA 119.8 . . ?
C4B C5B C6B 118.8(5) . . ?
C4B C5B H5BA 120.6 . . ?
C6B C5B H5BA 120.6 . . ?
C5B C6B C1B 120.7(4) . . ?
C5B C6B H6BA 119.7 . . ?
C1B C6B H6BA 119.7 . . ?
C12B C7B C8B 119.8(4) . . ?
C12B C7B N2B 122.2(3) . . ?
C8B C7B N2B 118.0(4) . . ?
C9B C8B C7B 119.5(4) . . ?
C9B C8B H8BA 120.2 . . ?
C7B C8B H8BA 120.2 . . ?
C10B C9B C8B 120.9(5) . . ?
C10B C9B H9BA 119.6 . . ?
C8B C9B H9BA 119.6 . . ?
C2S O1S C3S 115.3(5) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C1S 112.8(7) . . ?
O1S C2S H2SA 109.0 . . ?
C1S C2S H2SA 109.0 . . ?
O1S C2S H2SB 109.0 . . ?
C1S C2S H2SB 109.0 . . ?
H2SA C2S H2SB 107.8 . . ?
O1S C3S C4S 110.7(5) . . ?
O1S C3S H3SA 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
O1S C3S H3SB 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 108.1 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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
N2A P2A N1A C1A -173.2(3) . . . . ?
C19A P2A N1A C1A -55.5(4) . . . . ?
C13A P2A N1A C1A 67.1(4) . . . . ?
P1A P2A N1A C1A -172.9(4) . . . . ?
N2A P2A N1A P1A -0.22(18) . . . . ?
C19A P2A N1A P1A 117.4(2) . . . . ?
C13A P2A N1A P1A -119.97(18) . . . . ?
C25A P1A N1A C1A -104.1(4) . . . . ?
N3A P1A N1A C1A -8.3(4) . . . . ?
C31A P1A N1A C1A 86.8(4) . . . . ?
N2A P1A N1A C1A 172.5(4) . . . . ?
P2A P1A N1A C1A 172.3(5) . . . . ?
C25A P1A N1A P2A 83.6(2) . . . . ?
N3A P1A N1A P2A 179.34(18) . . . . ?
C31A P1A N1A P2A -85.5(2) . . . . ?
N2A P1A N1A P2A 0.18(15) . . . . ?
N1A P2A N2A C7A -166.6(4) . . . . ?
C19A P2A N2A C7A 78.8(4) . . . . ?
C13A P2A N2A C7A -52.6(4) . . . . ?
P1A P2A N2A C7A -166.8(5) . . . . ?
N1A P2A N2A P1A 0.19(15) . . . . ?
C19A P2A N2A P1A -114.34(17) . . . . ?
C13A P2A N2A P1A 114.26(17) . . . . ?
N1A P1A N3A N4A -177.2(3) . . . . ?
C25A P1A N3A N4A -54.4(4) . . . . ?
C31A P1A N3A N4A 62.4(4) . . . . ?
N2A P1A N3A N4A -174.3(5) . . . . ?
P2A P1A N3A N4A -176.7(3) . . . . ?
P2A N1A C1A C2A -85.0(4) . . . . ?
P1A N1A C1A C2A 104.2(4) . . . . ?
P2A N1A C1A C6A 91.1(4) . . . . ?
P1A N1A C1A C6A -79.6(4) . . . . ?
C6A C1A C2A C3A -1.6(6) . . . . ?
N1A C1A C2A C3A 174.6(4) . . . . ?
C1A C2A C3A C4A 1.2(7) . . . . ?
C2A C3A C4A C5A 0.0(8) . . . . ?
C3A C4A C5A C6A -0.9(8) . . . . ?
C4A C5A C6A C1A 0.6(7) . . . . ?
C2A C1A C6A C5A 0.7(6) . . . . ?
N1A C1A C6A C5A -175.4(4) . . . . ?
P2A N2A C7A C12A 63.1(6) . . . . ?
P1A N2A C7A C12A -99.1(4) . . . . ?
P2A N2A C7A C8A -120.9(4) . . . . ?
P1A N2A C7A C8A 76.9(5) . . . . ?
C12A C7A C8A C9A -0.3(7) . . . . ?
N2A C7A C8A C9A -176.4(4) . . . . ?
C7A C8A C9A C10A -0.5(7) . . . . ?
C8A C9A C10A C11A 0.7(7) . . . . ?
C9A C10A C11A C12A 0.0(7) . . . . ?
C8A C7A C12A C11A 0.9(6) . . . . ?
N2A C7A C12A C11A 176.9(4) . . . . ?
C10A C11A C12A C7A -0.8(6) . . . . ?
N2A P2A C13A C14A -59.5(4) . . . . ?
N1A P2A C13A C14A 39.8(4) . . . . ?
C19A P2A C13A C14A 165.4(3) . . . . ?
P1A P2A C13A C14A -3.0(4) . . . . ?
N2A P2A C13A C18A 119.3(3) . . . . ?
N1A P2A C13A C18A -141.4(3) . . . . ?
C19A P2A C13A C18A -15.9(4) . . . . ?
P1A P2A C13A C18A 175.7(3) . . . . ?
C18A C13A C14A C15A 1.7(6) . . . . ?
P2A C13A C14A C15A -179.5(3) . . . . ?
C13A C14A C15A C16A -0.5(7) . . . . ?
C14A C15A C16A C17A -1.3(7) . . . . ?
C15A C16A C17A C18A 1.9(7) . . . . ?
C16A C17A C18A C13A -0.6(7) . . . . ?
C14A C13A C18A C17A -1.2(7) . . . . ?
P2A C13A C18A C17A -179.9(4) . . . . ?
N2A P2A C19A C20A -11.1(4) . . . . ?
N1A P2A C19A C20A -109.8(3) . . . . ?
C13A P2A C19A C20A 125.1(3) . . . . ?
P1A P2A C19A C20A -66.3(3) . . . . ?
N2A P2A C19A C24A 168.6(3) . . . . ?
N1A P2A C19A C24A 69.9(3) . . . . ?
C13A P2A C19A C24A -55.3(4) . . . . ?
P1A P2A C19A C24A 113.3(3) . . . . ?
C24A C19A C20A C21A 1.0(6) . . . . ?
P2A C19A C20A C21A -179.4(4) . . . . ?
C19A C20A C21A C22A -0.7(9) . . . . ?
C20A C21A C22A C23A 0.0(10) . . . . ?
C21A C22A C23A C24A 0.4(9) . . . . ?
C20A C19A C24A C23A -0.5(6) . . . . ?
P2A C19A C24A C23A 179.8(3) . . . . ?
C22A C23A C24A C19A -0.1(6) . . . . ?
N1A P1A C25A C26A 39.3(4) . . . . ?
N3A P1A C25A C26A -52.1(3) . . . . ?
C31A P1A C25A C26A -151.1(3) . . . . ?
N2A P1A C25A C26A 113.7(3) . . . . ?
P2A P1A C25A C26A 80.7(3) . . . . ?
N1A P1A C25A C30A -137.9(3) . . . . ?
N3A P1A C25A C30A 130.7(3) . . . . ?
C31A P1A C25A C30A 31.6(4) . . . . ?
N2A P1A C25A C30A -63.5(3) . . . . ?
P2A P1A C25A C30A -96.5(3) . . . . ?
C30A C25A C26A C27A 1.5(6) . . . . ?
P1A C25A C26A C27A -175.8(3) . . . . ?
C25A C26A C27A C28A -2.7(6) . . . . ?
C26A C27A C28A C29A 1.5(7) . . . . ?
C27A C28A C29A C30A 0.9(7) . . . . ?
C28A C29A C30A C25A -2.1(6) . . . . ?
C26A C25A C30A C29A 0.9(6) . . . . ?
P1A C25A C30A C29A 178.1(3) . . . . ?
N1A P1A C31A C36A -170.0(3) . . . . ?
C25A P1A C31A C36A 20.2(4) . . . . ?
N3A P1A C31A C36A -79.2(3) . . . . ?
N2A P1A C31A C36A 114.5(3) . . . . ?
P2A P1A C31A C36A 148.7(3) . . . . ?
N1A P1A C31A C32A 10.6(4) . . . . ?
C25A P1A C31A C32A -159.2(3) . . . . ?
N3A P1A C31A C32A 101.4(3) . . . . ?
N2A P1A C31A C32A -64.9(3) . . . . ?
P2A P1A C31A C32A -30.8(3) . . . . ?
C36A C31A C32A C33A -1.3(6) . . . . ?
P1A C31A C32A C33A 178.1(4) . . . . ?
C31A C32A C33A C34A -1.3(7) . . . . ?
C32A C33A C34A C35A 3.5(8) . . . . ?
C33A C34A C35A C36A -3.0(9) . . . . ?
C34A C35A C36A C31A 0.3(8) . . . . ?
C32A C31A C36A C35A 1.8(6) . . . . ?
P1A C31A C36A C35A -177.6(4) . . . . ?
C9B C10B C11B C12B -0.1(8) . . . . ?
C10B C11B C12B C7B 0.8(7) . . . . ?
C18B C13B C14B C15B 2.6(7) . . . . ?
P2B C13B C14B C15B -175.7(4) . . . . ?
C13B C14B C15B C16B -1.5(9) . . . . ?
C14B C15B C16B C17B -0.8(9) . . . . ?
C15B C16B C17B C18B 2.0(8) . . . . ?
C16B C17B C18B C13B -0.8(7) . . . . ?
C14B C13B C18B C17B -1.4(7) . . . . ?
P2B C13B C18B C17B 176.9(3) . . . . ?
C24B C19B C20B C21B 0.5(6) . . . . ?
P2B C19B C20B C21B -177.0(3) . . . . ?
C19B C20B C21B C22B -0.1(6) . . . . ?
C20B C21B C22B C23B -0.9(7) . . . . ?
C21B C22B C23B C24B 1.4(8) . . . . ?
C22B C23B C24B C19B -1.0(7) . . . . ?
C20B C19B C24B C23B 0.0(6) . . . . ?
P2B C19B C24B C23B 177.6(4) . . . . ?
C30B C25B C26B C27B -0.8(7) . . . . ?
P1B C25B C26B C27B 179.1(4) . . . . ?
C25B C26B C27B C28B 0.8(9) . . . . ?
C26B C27B C28B C29B -0.1(12) . . . . ?
C27B C28B C29B C30B -0.7(13) . . . . ?
C28B C29B C30B C25B 0.7(11) . . . . ?
C26B C25B C30B C29B 0.1(8) . . . . ?
P1B C25B C30B C29B -179.9(5) . . . . ?
C36B C31B C32B C33B -0.9(7) . . . . ?
P1B C31B C32B C33B -174.4(3) . . . . ?
C31B C32B C33B C34B 0.1(7) . . . . ?
C32B C33B C34B C35B 0.2(8) . . . . ?
C33B C34B C35B C36B 0.2(9) . . . . ?
C34B C35B C36B C31B -0.9(8) . . . . ?
C32B C31B C36B C35B 1.3(7) . . . . ?
P1B C31B C36B C35B 175.2(4) . . . . ?
C32B C31B P1B N1B 25.5(4) . . . . ?
C36B C31B P1B N1B -148.3(3) . . . . ?
C32B C31B P1B N3B 121.6(4) . . . . ?
C36B C31B P1B N3B -52.2(4) . . . . ?
C32B C31B P1B C25B -145.4(4) . . . . ?
C36B C31B P1B C25B 40.8(4) . . . . ?
C32B C31B P1B N2B -50.7(4) . . . . ?
C36B C31B P1B N2B 135.5(4) . . . . ?
C32B C31B P1B P2B -18.4(4) . . . . ?
C36B C31B P1B P2B 167.8(3) . . . . ?
C26B C25B P1B N1B 42.0(5) . . . . ?
C30B C25B P1B N1B -138.1(4) . . . . ?
C26B C25B P1B N3B -51.3(4) . . . . ?
C30B C25B P1B N3B 128.6(4) . . . . ?
C26B C25B P1B C31B -147.0(4) . . . . ?
C30B C25B P1B C31B 32.9(5) . . . . ?
C26B C25B P1B N2B 116.3(4) . . . . ?
C30B C25B P1B N2B -63.7(4) . . . . ?
C26B C25B P1B P2B 81.3(4) . . . . ?
C30B C25B P1B P2B -98.8(4) . . . . ?
C20B C19B P2B N2B 8.2(4) . . . . ?
C24B C19B P2B N2B -169.3(3) . . . . ?
C20B C19B P2B N1B -93.0(3) . . . . ?
C24B C19B P2B N1B 89.5(4) . . . . ?
C20B C19B P2B C13B 141.9(3) . . . . ?
C24B C19B P2B C13B -35.6(4) . . . . ?
C20B C19B P2B P1B -47.7(4) . . . . ?
C24B C19B P2B P1B 134.8(3) . . . . ?
C14B C13B P2B N2B -94.0(4) . . . . ?
C18B C13B P2B N2B 87.7(4) . . . . ?
C14B C13B P2B N1B 4.8(4) . . . . ?
C18B C13B P2B N1B -173.5(3) . . . . ?
C14B C13B P2B C19B 133.0(4) . . . . ?
C18B C13B P2B C19B -45.3(4) . . . . ?
C14B C13B P2B P1B -38.8(4) . . . . ?
C18B C13B P2B P1B 142.8(3) . . . . ?
N2B P2B N1B C1B -153.5(3) . . . . ?
C19B P2B N1B C1B -35.0(4) . . . . ?
C13B P2B N1B C1B 87.4(4) . . . . ?
P1B P2B N1B C1B -161.0(4) . . . . ?
N2B P2B N1B P1B 7.44(17) . . . . ?
C19B P2B N1B P1B 125.93(18) . . . . ?
C13B P2B N1B P1B -111.60(19) . . . . ?
N3B P1B N1B C1B -29.0(3) . . . . ?
C31B P1B N1B C1B 68.3(4) . . . . ?
C25B P1B N1B C1B -121.1(3) . . . . ?
N2B P1B N1B C1B 155.4(3) . . . . ?
P2B P1B N1B C1B 161.6(4) . . . . ?
N3B P1B N1B P2B 169.37(18) . . . . ?
C31B P1B N1B P2B -93.3(2) . . . . ?
C25B P1B N1B P2B 77.3(2) . . . . ?
N2B P1B N1B P2B -6.29(15) . . . . ?
N1B P2B N2B C7B -170.2(3) . . . . ?
C19B P2B N2B C7B 71.1(4) . . . . ?
C13B P2B N2B C7B -57.2(4) . . . . ?
P1B P2B N2B C7B -163.8(4) . . . . ?
N1B P2B N2B P1B -6.45(15) . . . . ?
C19B P2B N2B P1B -125.11(17) . . . . ?
C13B P2B N2B P1B 106.59(18) . . . . ?
N1B P1B N3B N4B 79.6(3) . . . . ?
C31B P1B N3B N4B -42.6(4) . . . . ?
C25B P1B N3B N4B -159.6(4) . . . . ?
N2B P1B N3B N4B 99.3(8) . . . . ?
P2B P1B N3B N4B 88.2(3) . . . . ?
P2B N1B C1B C2B -119.1(4) . . . . ?
P1B N1B C1B C2B 84.3(4) . . . . ?
P2B N1B C1B C6B 63.4(5) . . . . ?
P1B N1B C1B C6B -93.2(4) . . . . ?
C6B C1B C2B C3B -1.7(6) . . . . ?
N1B C1B C2B C3B -179.3(4) . . . . ?
C1B C2B C3B C4B 0.5(7) . . . . ?
C2B C3B C4B C5B 0.5(8) . . . . ?
C3B C4B C5B C6B -0.3(8) . . . . ?
C4B C5B C6B C1B -0.9(7) . . . . ?
C2B C1B C6B C5B 1.9(6) . . . . ?
N1B C1B C6B C5B 179.5(4) . . . . ?
C11B C12B C7B C8B -0.3(6) . . . . ?
C11B C12B C7B N2B 179.1(4) . . . . ?
P2B N2B C7B C12B 67.4(5) . . . . ?
P1B N2B C7B C12B -89.8(5) . . . . ?
P2B N2B C7B C8B -113.3(4) . . . . ?
P1B N2B C7B C8B 89.5(4) . . . . ?
C12B C7B C8B C9B -1.0(6) . . . . ?
N2B C7B C8B C9B 179.6(3) . . . . ?
C11B C10B C9B C8B -1.2(7) . . . . ?
C7B C8B C9B C10B 1.8(6) . . . . ?
C3S O1S C2S C1S 179.3(8) . . . . ?
C2S O1S C3S C4S 176.5(6) . . . . ?

_refine_diff_density_max         1.533
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2309125'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C36 H31 N2 P2, Cl4 Ga, C4 H10 O, 1[C4H10O1]'
_chemical_formula_sum            'C44 H51 Cl4 Ga1 N2 O2 P2'
_chemical_formula_weight         913.388
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   11.2788(10)
_cell_length_b                   13.1565(12)
_cell_length_c                   16.1265(15)
_cell_angle_alpha                95.445(6)
_cell_angle_beta                 108.409(5)
_cell_angle_gamma                91.577(6)
_cell_volume                     2256.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6319
_cell_measurement_temperature    149.98
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.16
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      .
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             950.583
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_Laue_measured_fraction_full 0.9974
_diffrn_reflns_Laue_measured_fraction_max 0.9974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42207
_diffrn_reflns_point_group_measured_fraction_full 0.9974
_diffrn_reflns_point_group_measured_fraction_max 0.9974
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_diffrn_ambient_temperature      149.98
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5225
_reflns_number_total             7940
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.0736
_refine_diff_density_min         -1.1363
_refine_diff_density_rms         0.1948
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             15.2097
_refine_ls_goodness_of_fit_ref   1.0831
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.0831
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²+8.3622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2169
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
  C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40),
 C42(H42), C43(H43), C44(H44), C47(H47), C7(H7), C8(H8), N1(H1), C1(H1a)
2.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C5(H5a,H5b,H5c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
P2 P -0.06908(14) 0.77541(12) 0.66631(11) 0.0188(4) Uani 1.000000 .
P3 P 0.03574(15) 0.64049(12) 0.54459(11) 0.0196(4) Uani 1.000000 .
C9 C 0.2054(6) 0.6466(5) 0.5681(4) 0.0227(14) Uani 1.000000 .
C10 C 0.0936(6) 0.7378(5) 0.8263(4) 0.0243(15) Uani 1.000000 .
C12 C -0.2853(6) 0.8798(5) 0.6073(4) 0.0249(15) Uani 1.000000 .
H12 H -0.3285(6) 0.8143(5) 0.5906(4) 0.0299(18) Uiso 1.000000 R
N13 N 0.0241(4) 0.7583(4) 0.6052(3) 0.0187(11) Uani 1.000000 .
C14 C 0.2240(6) 0.8502(5) 0.6917(4) 0.0225(14) Uani 1.000000 .
H14 H 0.2331(6) 0.8031(5) 0.7341(4) 0.0270(17) Uiso 1.000000 R
C15 C 0.1181(6) 0.8433(4) 0.6187(4) 0.0188(14) Uani 1.000000 .
C16 C -0.2440(5) 0.6228(5) 0.5612(4) 0.0216(14) Uani 1.000000 .
H16 H -0.2367(5) 0.6526(5) 0.5115(4) 0.0259(17) Uiso 1.000000 R
C17 C -0.3351(6) 0.4942(5) 0.6217(5) 0.0291(16) Uani 1.000000 .
H17 H -0.3897(6) 0.4352(5) 0.6134(5) 0.035(2) Uiso 1.000000 R
C18 C 0.3165(6) 0.9259(5) 0.7025(5) 0.0300(16) Uani 1.000000 .
H18 H 0.3892(6) 0.9316(5) 0.7529(5) 0.036(2) Uiso 1.000000 R
C19 C 0.3032(6) 0.9935(5) 0.6397(4) 0.0259(15) Uani 1.000000 .
H19 H 0.3668(6) 1.0454(5) 0.6465(4) 0.0311(18) Uiso 1.000000 R
C20 C -0.1596(6) 1.0719(5) 0.6553(4) 0.0276(16) Uani 1.000000 .
H20 H -0.1170(6) 1.1376(5) 0.6717(4) 0.0331(19) Uiso 1.000000 R
C22 C 0.2675(6) 0.7099(5) 0.5285(4) 0.0221(14) Uani 1.000000 .
H22 H 0.2211(6) 0.7437(5) 0.4801(4) 0.0265(17) Uiso 1.000000 R
C23 C -0.2680(6) 0.5351(5) 0.7050(5) 0.0288(16) Uani 1.000000 .
H23 H -0.2756(6) 0.5039(5) 0.7540(5) 0.0345(19) Uiso 1.000000 R
C24 C -0.0198(6) 0.6722(5) 0.4320(4) 0.0225(14) Uani 1.000000 .
C25 C -0.1882(6) 0.6224(5) 0.7185(5) 0.0244(15) Uani 1.000000 .
H25 H -0.1443(6) 0.6528(5) 0.7764(5) 0.0292(18) Uiso 1.000000 R
C26 C -0.1157(6) 0.7392(5) 0.4021(4) 0.0254(15) Uani 1.000000 .
H26 H -0.1478(6) 0.7760(5) 0.4431(4) 0.0305(18) Uiso 1.000000 R
C27 C 0.1965(6) 0.9848(5) 0.5672(4) 0.0249(15) Uani 1.000000 .
H27 H 0.1872(6) 1.0313(5) 0.5243(4) 0.0299(18) Uiso 1.000000 R
C28 C 0.1226(6) 0.6428(5) 0.7968(4) 0.0274(16) Uani 1.000000 .
H28 H 0.0823(6) 0.6146(5) 0.7377(4) 0.0329(19) Uiso 1.000000 R
C29 C -0.1195(7) 0.6971(5) 0.2527(5) 0.0325(17) Uani 1.000000 .
H29 H -0.1536(7) 0.7058(5) 0.1921(5) 0.039(2) Uiso 1.000000 R
C30 C -0.1739(5) 0.6644(4) 0.6453(4) 0.0173(13) Uani 1.000000 .
C31 C -0.3512(7) 0.9667(5) 0.5959(5) 0.0319(17) Uani 1.000000 .
H31 H -0.4398(7) 0.9605(5) 0.5712(5) 0.038(2) Uiso 1.000000 R
C32 C -0.0934(6) 0.9855(5) 0.6661(4) 0.0237(15) Uani 1.000000 .
H32 H -0.0047(6) 0.9920(5) 0.6892(4) 0.0285(18) Uiso 1.000000 R
C33 C 0.4654(6) 0.6751(5) 0.6321(5) 0.0303(16) Uani 1.000000 .
H33 H 0.5537(6) 0.6872(5) 0.6554(5) 0.036(2) Uiso 1.000000 R
C34 C 0.2747(6) 0.5950(5) 0.6369(4) 0.0284(16) Uani 1.000000 .
H34 H 0.2330(6) 0.5491(5) 0.6622(4) 0.0341(19) Uiso 1.000000 R
C35 C -0.1543(6) 0.8879(5) 0.6436(4) 0.0199(14) Uani 1.000000 .
C37 C 0.1033(6) 0.9098(4) 0.5559(4) 0.0197(14) Uani 1.000000 .
H37 H 0.0303(6) 0.9042(4) 0.5057(4) 0.0237(17) Uiso 1.000000 R
C38 C -0.3250(6) 0.5371(5) 0.5499(5) 0.0260(16) Uani 1.000000 .
H38 H -0.3732(6) 0.5083(5) 0.4924(5) 0.0312(19) Uiso 1.000000 R
C39 C -0.0270(7) 0.6309(5) 0.2808(5) 0.0311(17) Uani 1.000000 .
H39 H 0.0035(7) 0.5934(5) 0.2393(5) 0.037(2) Uiso 1.000000 R
C40 C -0.2907(7) 1.0627(5) 0.6199(5) 0.0330(17) Uani 1.000000 .
H40 H -0.3374(7) 1.1221(5) 0.6124(5) 0.040(2) Uiso 1.000000 R
C42 C 0.1481(8) 0.7756(7) 0.9140(5) 0.048(2) Uani 1.000000 .
H42 H 0.1278(8) 0.8407(7) 0.9346(5) 0.057(3) Uiso 1.000000 R
C43 C 0.2116(7) 0.5882(6) 0.8540(5) 0.0377(19) Uani 1.000000 .
H43 H 0.2358(7) 0.5248(6) 0.8329(5) 0.045(2) Uiso 1.000000 R
C44 C 0.2642(8) 0.6264(7) 0.9413(6) 0.056(2) Uani 1.000000 .
H44 H 0.3230(8) 0.5884(7) 0.9805(6) 0.067(3) Uiso 1.000000 R
C45 C -0.1627(6) 0.7517(5) 0.3152(5) 0.0275(16) Uani 1.000000 .
H45 H -0.229(7) 0.803(5) 0.296(4) 0.0330(19) Uiso 1.000000 .
C47 C 0.2316(10) 0.7194(7) 0.9717(6) 0.064(3) Uani 1.000000 .
H47 H 0.2664(10) 0.7449(7) 1.0320(6) 0.077(3) Uiso 1.000000 R
C7 C 0.3967(6) 0.7237(5) 0.5598(5) 0.0275(16) Uani 1.000000 .
H7 H 0.4390(6) 0.7661(5) 0.5322(5) 0.0330(19) Uiso 1.000000 R
C8 C 0.0219(6) 0.6185(5) 0.3684(4) 0.0234(15) Uani 1.000000 .
H8 H 0.0859(6) 0.5721(5) 0.3864(4) 0.0281(18) Uiso 1.000000 R
Ga1 Ga -0.55430(7) 0.72789(6) 0.23438(5) 0.0296(2) Uani 1.000000 .
N1 N 0.0067(5) 0.7988(4) 0.7715(3) 0.0239(12) Uani 1.000000 .
H1 H -0.0082(5) 0.8567(4) 0.7975(3) 0.0287(15) Uiso 1.000000 R
C1 C 0.4045(6) 0.6097(5) 0.6694(5) 0.0313(17) Uani 1.000000 .
H1a H 0.4509(6) 0.5747(5) 0.7171(5) 0.038(2) Uiso 1.000000 R
Cl1 Cl -0.45555(16) 0.74955(14) 0.37577(11) 0.0339(4) Uani 1.000000 .
Cl2 Cl -0.5174(2) 0.85962(15) 0.17400(13) 0.0493(6) Uani 1.000000 .
Cl3 Cl -0.75357(17) 0.71026(15) 0.21494(14) 0.0434(5) Uani 1.000000 .
Cl4 Cl -0.4927(2) 0.59266(16) 0.17623(14) 0.0507(6) Uani 1.000000 .
O21 O -0.0116(6) 0.9913(4) 0.8722(3) 0.0515(15) Uani 1.000000 .
C4 C -0.1329(10) 1.0162(8) 0.8809(6) 0.067(3) Uani 1.000000 .
H4a H -0.1216(10) 1.0462(8) 0.9417(6) 0.080(4) Uiso 1.000000 R
H4b H -0.1706(10) 1.0673(8) 0.8405(6) 0.080(4) Uiso 1.000000 R
C3 C 0.0692(12) 1.0802(7) 0.8865(6) 0.071(3) Uani 1.000000 .
H3a H 0.0326(12) 1.1264(7) 0.8412(6) 0.085(4) Uiso 1.000000 R
H3b H 0.0787(12) 1.1171(7) 0.9449(6) 0.085(4) Uiso 1.000000 R
C6 C -0.2156(12) 0.9235(9) 0.8598(7) 0.081(3) Uani 1.000000 .
H6a H -0.228(6) 0.895(3) 0.7992(17) 0.121(5) Uiso 1.000000 GR
H6b H -0.178(3) 0.873(2) 0.900(3) 0.121(5) Uiso 1.000000 GR
H6c H -0.297(3) 0.9402(13) 0.866(5) 0.121(5) Uiso 1.000000 GR
C5 C 0.1921(11) 1.0517(8) 0.8822(8) 0.083(3) Uani 1.000000 .
H5a H 0.1848(19) 1.026(6) 0.8216(12) 0.125(5) Uiso 1.000000 GR
H5b H 0.251(2) 1.1117(17) 0.902(5) 0.125(5) Uiso 1.000000 GR
H5c H 0.222(4) 0.998(4) 0.920(4) 0.125(5) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 N13 1.659(5) . ?
P2 C30 1.790(6) . ?
P2 C35 1.791(6) . ?
P2 N1 1.635(6) . ?
P3 C9 1.827(6) . ?
P3 N13 1.783(5) . ?
P3 C24 1.817(6) . ?
C9 C22 1.394(9) . ?
C9 C34 1.389(9) . ?
C10 C28 1.380(9) . ?
C10 C42 1.387(10) . ?
C10 N1 1.419(8) . ?
C12 H12 0.9500 . ?
C12 C31 1.376(9) . ?
C12 C35 1.404(9) . ?
N13 C15 1.471(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(9) . ?
C14 C18 1.380(9) . ?
C15 C37 1.374(8) . ?
C16 H16 0.9500 . ?
C16 C30 1.386(9) . ?
C16 C38 1.393(9) . ?
C17 H17 0.9500 . ?
C17 C23 1.366(10) . ?
C17 C38 1.369(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(9) . ?
C19 H19 0.9500 . ?
C19 C27 1.380(9) . ?
C20 H20 0.9500 . ?
C20 C32 1.372(9) . ?
C20 C40 1.404(10) . ?
C22 H22 0.9500 . ?
C22 C7 1.384(9) . ?
C23 H23 0.9500 . ?
C23 C25 1.396(9) . ?
C24 C26 1.407(9) . ?
C24 C8 1.400(9) . ?
C25 H25 0.9500 . ?
C25 C30 1.401(9) . ?
C26 H26 0.9500 . ?
C26 C45 1.362(9) . ?
C27 H27 0.9500 . ?
C27 C37 1.379(8) . ?
C28 H28 0.9500 . ?
C28 C43 1.399(9) . ?
C29 H29 0.9500 . ?
C29 C39 1.371(10) . ?
C29 C45 1.400(10) . ?
C31 H31 0.9500 . ?
C31 C40 1.379(10) . ?
C32 H32 0.9500 . ?
C32 C35 1.398(9) . ?
C33 H33 0.9500 . ?
C33 C7 1.403(10) . ?
C33 C1 1.379(10) . ?
C34 H34 0.9500 . ?
C34 C1 1.391(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C8 1.372(9) . ?
C40 H40 0.9500 . ?
C42 H42 0.9500 . ?
C42 C47 1.384(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(11) . ?
C44 H44 0.9500 . ?
C44 C47 1.377(13) . ?
C45 H45 1.01(7) . ?
C47 H47 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
Ga1 Cl1 2.1854(19) . ?
Ga1 Cl2 2.159(2) . ?
Ga1 Cl3 2.172(2) . ?
Ga1 Cl4 2.166(2) . ?
N1 H1 0.8800 . ?
C1 H1a 0.9500 . ?
O21 C4 1.460(11) . ?
O21 C3 1.417(11) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C4 C6 1.460(15) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C5 1.467(15) . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 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
C30 P2 N13 108.5(3) . . ?
C35 P2 N13 111.3(3) . . ?
C35 P2 C30 110.7(3) . . ?
N1 P2 N13 113.4(3) . . ?
N1 P2 C30 110.4(3) . . ?
N1 P2 C35 102.4(3) . . ?
N13 P3 C9 98.4(3) . . ?
C24 P3 C9 102.2(3) . . ?
C24 P3 N13 102.0(3) . . ?
C22 C9 P3 123.3(5) . . ?
C34 C9 P3 116.9(5) . . ?
C34 C9 C22 119.3(6) . . ?
C42 C10 C28 119.4(6) . . ?
N1 C10 C28 123.1(6) . . ?
N1 C10 C42 117.5(6) . . ?
C31 C12 H12 120.0(4) . . ?
C35 C12 H12 120.0(4) . . ?
C35 C12 C31 120.0(6) . . ?
P3 N13 P2 125.0(3) . . ?
C15 N13 P2 113.9(4) . . ?
C15 N13 P3 120.0(4) . . ?
C15 C14 H14 120.2(4) . . ?
C18 C14 H14 120.2(4) . . ?
C18 C14 C15 119.6(6) . . ?
C14 C15 N13 118.9(5) . . ?
C37 C15 N13 119.7(5) . . ?
C37 C15 C14 121.3(6) . . ?
C30 C16 H16 120.2(4) . . ?
C38 C16 H16 120.2(4) . . ?
C38 C16 C30 119.7(6) . . ?
C23 C17 H17 119.5(4) . . ?
C38 C17 H17 119.5(4) . . ?
C38 C17 C23 121.0(6) . . ?
H18 C18 C14 120.0(4) . . ?
C19 C18 C14 119.9(6) . . ?
C19 C18 H18 120.0(4) . . ?
H19 C19 C18 120.3(4) . . ?
C27 C19 C18 119.4(6) . . ?
C27 C19 H19 120.3(4) . . ?
C32 C20 H20 120.2(4) . . ?
C40 C20 H20 120.2(4) . . ?
C40 C20 C32 119.7(6) . . ?
H22 C22 C9 119.9(4) . . ?
C7 C22 C9 120.1(6) . . ?
C7 C22 H22 119.9(4) . . ?
H23 C23 C17 119.9(4) . . ?
C25 C23 C17 120.3(6) . . ?
C25 C23 H23 119.9(4) . . ?
C26 C24 P3 123.3(5) . . ?
C8 C24 P3 119.2(5) . . ?
C8 C24 C26 117.0(6) . . ?
H25 C25 C23 120.5(4) . . ?
C30 C25 C23 118.9(6) . . ?
C30 C25 H25 120.5(4) . . ?
H26 C26 C24 119.7(4) . . ?
C45 C26 C24 120.7(6) . . ?
C45 C26 H26 119.7(4) . . ?
H27 C27 C19 119.4(4) . . ?
C37 C27 C19 121.2(6) . . ?
C37 C27 H27 119.4(4) . . ?
H28 C28 C10 120.1(4) . . ?
C43 C28 C10 119.9(7) . . ?
C43 C28 H28 120.1(5) . . ?
C39 C29 H29 120.7(4) . . ?
C45 C29 H29 120.7(4) . . ?
C45 C29 C39 118.6(7) . . ?
C16 C30 P2 122.9(5) . . ?
C25 C30 P2 117.1(5) . . ?
C25 C30 C16 119.9(6) . . ?
H31 C31 C12 119.4(4) . . ?
C40 C31 C12 121.1(7) . . ?
C40 C31 H31 119.4(4) . . ?
H32 C32 C20 119.4(4) . . ?
C35 C32 C20 121.2(6) . . ?
C35 C32 H32 119.4(4) . . ?
C7 C33 H33 120.0(4) . . ?
C1 C33 H33 120.0(4) . . ?
C1 C33 C7 119.9(6) . . ?
H34 C34 C9 119.6(4) . . ?
C1 C34 C9 120.8(7) . . ?
C1 C34 H34 119.6(4) . . ?
C12 C35 P2 120.1(5) . . ?
C32 C35 P2 121.2(5) . . ?
C32 C35 C12 118.6(6) . . ?
C27 C37 C15 118.7(6) . . ?
H37 C37 C15 120.7(4) . . ?
H37 C37 C27 120.7(4) . . ?
C17 C38 C16 120.0(7) . . ?
H38 C38 C16 120.0(4) . . ?
H38 C38 C17 120.0(4) . . ?
H39 C39 C29 119.7(4) . . ?
C8 C39 C29 120.5(6) . . ?
C8 C39 H39 119.7(4) . . ?
C31 C40 C20 119.4(6) . . ?
H40 C40 C20 120.3(4) . . ?
H40 C40 C31 120.3(4) . . ?
H42 C42 C10 119.6(4) . . ?
C47 C42 C10 120.8(8) . . ?
C47 C42 H42 119.6(5) . . ?
H43 C43 C28 120.0(5) . . ?
C44 C43 C28 119.9(8) . . ?
C44 C43 H43 120.0(5) . . ?
H44 C44 C43 119.9(5) . . ?
C47 C44 C43 120.2(7) . . ?
C47 C44 H44 119.9(5) . . ?
C29 C45 C26 121.3(7) . . ?
H45 C45 C26 119(4) . . ?
H45 C45 C29 120(4) . . ?
C44 C47 C42 119.7(8) . . ?
H47 C47 C42 120.1(5) . . ?
H47 C47 C44 120.1(5) . . ?
C33 C7 C22 120.0(6) . . ?
H7 C7 C22 120.0(4) . . ?
H7 C7 C33 120.0(4) . . ?
C39 C8 C24 121.8(6) . . ?
H8 C8 C24 119.1(4) . . ?
H8 C8 C39 119.1(4) . . ?
Cl2 Ga1 Cl1 110.14(8) . . ?
Cl3 Ga1 Cl1 108.07(8) . . ?
Cl3 Ga1 Cl2 109.21(8) . . ?
Cl4 Ga1 Cl1 109.54(8) . . ?
Cl4 Ga1 Cl2 109.58(9) . . ?
Cl4 Ga1 Cl3 110.29(9) . . ?
C10 N1 P2 128.3(5) . . ?
H1 N1 P2 115.83(19) . . ?
H1 N1 C10 115.8(3) . . ?
C34 C1 C33 119.7(6) . . ?
H1a C1 C33 120.1(4) . . ?
H1a C1 C34 120.1(4) . . ?
C3 O21 C4 111.5(8) . . ?
H4a C4 O21 109.8(5) . . ?
H4b C4 O21 109.8(4) . . ?
H4b C4 H4a 108.2 . . ?
C6 C4 O21 109.5(8) . . ?
C6 C4 H4a 109.8(5) . . ?
C6 C4 H4b 109.8(6) . . ?
H3a C3 O21 109.7(5) . . ?
H3b C3 O21 109.7(5) . . ?
H3b C3 H3a 108.2 . . ?
C5 C3 O21 109.9(8) . . ?
C5 C3 H3a 109.7(6) . . ?
C5 C3 H3b 109.7(6) . . ?
H6a C6 C4 109.5 . . ?
H6b C6 C4 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C4 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H5a C5 C3 109.5 . . ?
H5b C5 C3 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C3 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 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
P2 N13 C15 C14 79.0(5) . . . . ?
P2 N13 C15 C37 -105.6(4) . . . . ?
P2 C30 C16 C38 -179.1(5) . . . . ?
P2 C30 C25 C23 -179.3(5) . . . . ?
P2 C35 C12 C31 175.3(5) . . . . ?
P2 C35 C32 C20 -174.6(5) . . . . ?
P2 N1 C10 C28 -3.2(6) . . . . ?
P2 N1 C10 C42 178.6(6) . . . . ?
P3 C9 C22 C7 169.1(5) . . . . ?
P3 C9 C34 C1 -168.8(5) . . . . ?
P3 N13 C15 C14 -89.6(5) . . . . ?
P3 N13 C15 C37 85.8(5) . . . . ?
P3 C24 C26 C45 -172.9(5) . . . . ?
P3 C24 C8 C39 172.7(5) . . . . ?
C9 C22 C7 C33 -0.9(7) . . . . ?
C9 C34 C1 C33 -0.9(8) . . . . ?
C10 C28 C43 C44 4.1(8) . . . . ?
C10 C42 C47 C44 2.0(10) . . . . ?
C12 C31 C40 C20 0.9(8) . . . . ?
C12 C35 C32 C20 1.7(7) . . . . ?
N13 C15 C14 C18 176.1(6) . . . . ?
N13 C15 C37 C27 -175.8(5) . . . . ?
C14 C15 C37 C27 -0.4(7) . . . . ?
C14 C18 C19 C27 0.5(8) . . . . ?
C15 C37 C27 C19 0.2(7) . . . . ?
C16 C30 C25 C23 3.7(6) . . . . ?
C16 C38 C17 C23 0.9(7) . . . . ?
C17 C23 C25 C30 -2.9(7) . . . . ?
C18 C19 C27 C37 -0.2(8) . . . . ?
C22 C7 C33 C1 3.1(8) . . . . ?
C24 C26 C45 C29 1.3(7) . . . . ?
C24 C8 C39 C29 -0.1(8) . . . . ?
C26 C45 C29 C39 -0.7(8) . . . . ?
C28 C43 C44 C47 -1.6(9) . . . . ?
C42 C47 C44 C43 -1.4(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 86 electrons were 
found in a volume of 422Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H10O1] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.018 0.593 0.000 421.6 86.5 '2 C4H10O1'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2309128'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'Cl4 Ga, C40 H43 N2 O4 P2, C H2 Cl2'
_chemical_formula_sum            'C41 H45 Cl6 Ga N2 O4 P2'
_chemical_formula_weight         974.211
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   9.792(7)
_cell_length_b                   10.064(7)
_cell_length_c                   12.020(8)
_cell_angle_alpha                96.899(17)
_cell_angle_beta                 93.763(19)
_cell_angle_gamma                95.349(14)
_cell_volume                     1167.2(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    324
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      15.34
_cell_measurement_theta_min      2.78
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.7121
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.8947.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             501.603
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_crystal_description       block
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49804
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.999
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                6092
_reflns_number_total             8206
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       APEX4
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_data_reduction        APEX4
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.7068
_refine_diff_density_min         -0.5220
_refine_diff_density_rms         0.0968
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.139(10)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.8966
_refine_ls_goodness_of_fit_ref   1.0272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8206
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.0272
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+0.0203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1445
_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. Others
 Fixed Sof: Ga1(0.85) Cl5(0.85) Cl6(0.85) Ga2(0.15) Cl9(0.15) Cl8(0.15)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24),
 C26(H26), C30(H30), C31(H31), C32(H32), C36(H36), C38(H38), C39(H39), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51),
 C52(H52), C55(H55)
3.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C33(H33a,H33b,H33c), C37(H37a,H37b,H37c), C49(H49a,H49b,
 H49c), C50(H50a,H50b,H50c), C59(H59a,H59b,H59c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ga1 Ga 0.13525(5) -0.01051(5) 0.33566(5) 0.0399(3) Uani 0.850000 . P 1
P2 P 0.49676(13) 0.66402(12) 0.70930(12) 0.0321(3) Uani 1.000000 . . .
P3 P 0.77188(13) 0.62269(13) 0.94021(12) 0.0372(4) Uani 1.000000 . . .
Cl1 Cl 0.01706(15) 0.14123(15) 0.40582(13) 0.0813(7) Uani 1.000000 . . .
Cl2 Cl 0.34040(15) 0.01187(15) 0.41922(16) 0.1000(9) Uani 1.000000 . . .
O4 O 0.7001(4) 0.5544(4) 0.5891(3) 0.0398(9) Uani 1.000000 . . .
Cl5 Cl 0.16120(18) 0.02766(18) 0.16521(15) 0.1232(14) Uani 0.850000 . P 1
Cl6 Cl 0.04096(17) -0.20727(16) 0.33573(19) 0.1411(17) Uani 0.850000 . P 1
O7 O 0.7734(4) 0.4169(4) 0.7123(3) 0.0440(10) Uani 1.000000 . . .
O8 O 0.4582(4) 0.3605(3) 0.8127(3) 0.0393(9) Uani 1.000000 . . .
C9 C 0.8962(6) 0.5328(7) 1.1265(5) 0.0546(19) Uani 1.000000 . . .
H9 H 0.8916(6) 0.6213(7) 1.1629(5) 0.065(2) Uiso 1.000000 R . .
O10 O 0.5473(4) 0.4137(3) 0.9940(3) 0.0380(9) Uani 1.000000 . . .
C11 C 0.5809(5) 0.8263(5) 0.7011(5) 0.0344(13) Uani 1.000000 . . .
N12 N 0.6222(4) 0.5385(4) 0.8658(4) 0.0305(10) Uani 1.000000 . . .
C13 C 0.5343(5) 0.4288(5) 0.8866(5) 0.0359(14) Uani 1.000000 . . .
N14 N 0.6113(4) 0.5620(4) 0.7524(4) 0.0316(10) Uani 1.000000 . . .
C15 C 0.5015(6) 0.9316(5) 0.6864(5) 0.0427(15) Uani 1.000000 . . .
H15 H 0.4039(6) 0.9162(5) 0.6811(5) 0.0512(17) Uiso 1.000000 R . .
C16 C 0.7046(5) 0.5004(5) 0.6836(4) 0.0336(13) Uani 1.000000 . . .
C17 C 0.4007(6) 0.7736(6) 0.9057(5) 0.0403(14) Uani 1.000000 . . .
H17 H 0.4849(6) 0.8303(6) 0.9166(5) 0.0484(17) Uiso 1.000000 R . .
C18 C 0.7234(6) 0.8494(6) 0.7096(5) 0.0506(17) Uani 1.000000 . . .
H18 H 0.7788(6) 0.7784(6) 0.7194(5) 0.061(2) Uiso 1.000000 R . .
C19 C 0.3174(6) 0.6000(7) 0.3923(5) 0.0522(17) Uani 1.000000 . . .
H19 H 0.2917(6) 0.6521(7) 0.3349(5) 0.063(2) Uiso 1.000000 R . .
C20 C 0.4151(5) 0.5877(5) 0.5777(5) 0.0364(13) Uani 1.000000 . . .
C21 C 0.3221(6) 0.3862(6) 0.4604(6) 0.0569(18) Uani 1.000000 . . .
H21 H 0.3011(6) 0.2913(6) 0.4486(6) 0.068(2) Uiso 1.000000 R . .
C22 C 0.7145(6) 0.7392(5) 1.0500(5) 0.0433(15) Uani 1.000000 . . .
C23 C 0.5646(7) 1.0583(6) 0.6795(5) 0.0511(17) Uani 1.000000 . . .
H23 H 0.5111(7) 1.1304(6) 0.6687(5) 0.061(2) Uiso 1.000000 R . .
C24 C 0.3044(6) 0.7843(6) 0.9830(6) 0.0496(16) Uani 1.000000 . . .
H24 H 0.3225(6) 0.8486(6) 1.0482(6) 0.0595(19) Uiso 1.000000 R . .
C25 C 0.3732(5) 0.6776(5) 0.8105(5) 0.0375(13) Uani 1.000000 . . .
C26 C 0.3834(6) 0.6615(6) 0.4922(5) 0.0411(14) Uani 1.000000 . . .
H26 H 0.4073(6) 0.7561(6) 0.5023(5) 0.0493(17) Uiso 1.000000 R . .
C27 C 0.8382(5) 0.4933(6) 1.0169(5) 0.0423(15) Uani 1.000000 . . .
C28 C 0.4652(6) 0.3031(6) 1.0396(5) 0.0425(15) Uani 1.000000 . . .
C29 C 0.5263(6) 0.3188(6) 1.1589(5) 0.0502(17) Uani 1.000000 . . .
H29a H 0.6242(12) 0.306(4) 1.1596(5) 0.075(3) Uiso 1.000000 GR . .
H29b H 0.516(4) 0.4092(16) 1.1955(12) 0.075(3) Uiso 1.000000 GR . .
H29c H 0.479(3) 0.252(3) 1.1995(11) 0.075(3) Uiso 1.000000 GR . .
C30 C 0.1814(7) 0.7032(7) 0.9676(7) 0.069(2) Uani 1.000000 . . .
H30 H 0.1154(7) 0.7116(7) 1.0219(7) 0.082(3) Uiso 1.000000 R . .
C31 C 0.9717(7) 0.3140(8) 1.1334(7) 0.070(2) Uani 1.000000 . . .
H31 H 1.0146(7) 0.2521(8) 1.1742(7) 0.084(3) Uiso 1.000000 R . .
C32 C 0.7830(7) 0.9783(6) 0.7034(6) 0.067(2) Uani 1.000000 . . .
H32 H 0.8804(7) 0.9961(6) 0.7099(6) 0.080(3) Uiso 1.000000 R . .
C33 C 0.3177(6) 0.3328(7) 1.0328(6) 0.0591(18) Uani 1.000000 . . .
H33a H 0.3121(8) 0.4265(16) 1.064(4) 0.089(3) Uiso 1.000000 GR . .
H33b H 0.2806(16) 0.319(5) 0.9541(7) 0.089(3) Uiso 1.000000 GR . .
H33c H 0.2640(11) 0.273(3) 1.076(3) 0.089(3) Uiso 1.000000 GR . .
C34 C 0.7812(6) 0.5049(6) 0.4942(5) 0.0480(16) Uani 1.000000 . . .
C36 C 0.2478(6) 0.5969(6) 0.7949(6) 0.0566(19) Uani 1.000000 . . .
H36 H 0.2277(6) 0.5329(6) 0.7297(6) 0.068(2) Uiso 1.000000 R . .
C37 C 0.4891(7) 0.1686(6) 0.9819(5) 0.0546(18) Uani 1.000000 . . .
H37a H 0.443(4) 0.1554(19) 0.9059(14) 0.082(3) Uiso 1.000000 GR . .
H37b H 0.5881(7) 0.1637(17) 0.977(3) 0.082(3) Uiso 1.000000 GR . .
H37c H 0.452(4) 0.0982(6) 1.024(2) 0.082(3) Uiso 1.000000 GR . .
C38 C 0.3850(6) 0.4474(5) 0.5608(5) 0.0431(15) Uani 1.000000 . . .
H38 H 0.4082(6) 0.3951(5) 0.6187(5) 0.0517(18) Uiso 1.000000 R . .
C39 C 0.2889(6) 0.4619(6) 0.3761(6) 0.0554(18) Uani 1.000000 . . .
H39 H 0.2460(6) 0.4187(6) 0.3063(6) 0.066(2) Uiso 1.000000 R . .
C42 C 0.6199(6) 0.7096(6) 1.1257(5) 0.0504(16) Uani 1.000000 . . .
H42 H 0.5771(6) 0.6203(6) 1.1218(5) 0.060(2) Uiso 1.000000 R . .
C43 C 0.9185(6) 0.2753(7) 1.0216(6) 0.060(2) Uani 1.000000 . . .
H43 H 0.9264(6) 0.1873(7) 0.9856(6) 0.072(2) Uiso 1.000000 R . .
C44 C 0.7750(7) 0.8696(6) 1.0582(6) 0.060(2) Uani 1.000000 . . .
H44 H 0.8395(7) 0.8921(6) 1.0060(6) 0.072(2) Uiso 1.000000 R . .
C45 C 0.8536(6) 0.3677(6) 0.9637(5) 0.0464(16) Uani 1.000000 . . .
H45 H 0.8202(6) 0.3434(6) 0.8873(5) 0.056(2) Uiso 1.000000 R . .
C46 C 0.5862(7) 0.8074(7) 1.2071(6) 0.0609(19) Uani 1.000000 . . .
H46 H 0.5189(7) 0.7861(7) 1.2574(6) 0.073(2) Uiso 1.000000 R . .
C47 C 0.9614(6) 0.4377(8) 1.1810(6) 0.065(2) Uani 1.000000 . . .
H47 H 1.0001(6) 0.4633(8) 1.2559(6) 0.078(3) Uiso 1.000000 R . .
C48 C 0.7049(7) 1.0790(6) 0.6883(5) 0.0572(19) Uani 1.000000 . . .
H48 H 0.7484(7) 1.1664(6) 0.6836(5) 0.069(2) Uiso 1.000000 R . .
C49 C 0.9316(6) 0.5337(8) 0.5309(5) 0.064(2) Uani 1.000000 . . .
H49a H 0.9858(6) 0.511(5) 0.4668(11) 0.096(3) Uiso 1.000000 GR . .
H49b H 0.9525(11) 0.6294(12) 0.559(4) 0.096(3) Uiso 1.000000 GR . .
H49c H 0.9549(12) 0.479(4) 0.591(3) 0.096(3) Uiso 1.000000 GR . .
C50 C 0.7350(7) 0.5928(7) 0.4065(5) 0.064(2) Uani 1.000000 . . .
H50a H 0.763(5) 0.6876(8) 0.4341(19) 0.096(3) Uiso 1.000000 GR . .
H50b H 0.777(4) 0.568(4) 0.3363(14) 0.096(3) Uiso 1.000000 GR . .
H50c H 0.6346(8) 0.579(4) 0.393(3) 0.096(3) Uiso 1.000000 GR . .
C51 C 0.1548(7) 0.6104(7) 0.8735(7) 0.074(2) Uani 1.000000 . . .
H51 H 0.0700(7) 0.5547(7) 0.8631(7) 0.089(3) Uiso 1.000000 R . .
C52 C 0.6508(8) 0.9354(6) 1.2148(6) 0.068(2) Uani 1.000000 . . .
H52 H 0.6306(8) 1.0023(6) 1.2724(6) 0.082(3) Uiso 1.000000 R . .
C55 C 0.7446(8) 0.9676(7) 1.1393(6) 0.074(2) Uani 1.000000 . . .
H55 H 0.7878(8) 1.0568(7) 1.1436(6) 0.089(3) Uiso 1.000000 R . .
C59 C 0.7343(8) 0.3589(7) 0.4563(6) 0.069(2) Uani 1.000000 . . .
H59a H 0.782(4) 0.3278(15) 0.390(3) 0.103(3) Uiso 1.000000 GR . .
H59b H 0.756(5) 0.3056(10) 0.5171(16) 0.103(3) Uiso 1.000000 GR . .
H59c H 0.6348(12) 0.3481(10) 0.437(4) 0.103(3) Uiso 1.000000 GR . .
Cl4 Cl 0.05735(14) 0.26022(13) 0.72940(13) 0.0601(5) Uani 1.000000 . . .
Cl3 Cl 0.16241(15) 0.01656(16) 0.78983(16) 0.0966(8) Uani 1.000000 . . .
C14 C 0.1798(7) 0.1481(7) 0.7093(6) 0.067(2) Uani 1.000000 . . .
H14a H 0.1734(7) 0.1106(7) 0.6289(6) 0.080(2) Uiso 1.000000 R . .
H14b H 0.2723(7) 0.1975(7) 0.7278(6) 0.080(2) Uiso 1.000000 R . .
Ga2 Ga 0.14508(6) -0.03024(6) 0.38449(6) 0.054(2) Uani 0.150000 . P 2
Cl9 Cl 0.1006(2) -0.1295(2) 0.5243(2) 0.080(4) Uani 0.150000 . P 2
Cl8 Cl 0.0900(2) -0.1614(2) 0.2293(2) 0.080(4) Uani 0.150000 . P 2


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 Cl1 2.1285(18) . ?
Ga1 Cl2 2.166(2) . ?
Ga1 Cl5 2.156(2) . ?
Ga1 Cl6 2.105(2) . ?
P2 C11 1.775(5) . ?
P2 N14 1.687(4) . ?
P2 C20 1.777(6) . ?
P2 C25 1.773(6) . ?
P3 N12 1.755(4) . ?
P3 C22 1.811(6) . ?
P3 C27 1.827(5) . ?
Cl1 Ga2 2.2257(19) . ?
Cl2 Ga2 1.927(2) . ?
O4 C16 1.317(6) . ?
O4 C34 1.494(6) . ?
O7 C16 1.193(6) . ?
O8 C13 1.219(7) . ?
C9 H9 0.9500 . ?
C9 C27 1.396(9) . ?
C9 C47 1.401(9) . ?
O10 C13 1.317(7) . ?
O10 C28 1.491(6) . ?
C11 C15 1.393(7) . ?
C11 C18 1.389(8) . ?
N12 C13 1.393(7) . ?
N12 N14 1.409(6) . ?
N14 C16 1.409(7) . ?
C15 H15 0.9500 . ?
C15 C23 1.378(8) . ?
C17 H17 0.9500 . ?
C17 C24 1.369(8) . ?
C17 C25 1.401(8) . ?
C18 H18 0.9500 . ?
C18 C32 1.385(8) . ?
C19 H19 0.9500 . ?
C19 C26 1.373(8) . ?
C19 C39 1.379(9) . ?
C20 C26 1.375(8) . ?
C20 C38 1.403(7) . ?
C21 H21 0.9500 . ?
C21 C38 1.367(8) . ?
C21 C39 1.379(9) . ?
C22 C42 1.377(9) . ?
C22 C44 1.378(8) . ?
C23 H23 0.9500 . ?
C23 C48 1.365(9) . ?
C24 H24 0.9500 . ?
C24 C30 1.379(9) . ?
C25 C36 1.396(8) . ?
C26 H26 0.9500 . ?
C27 C45 1.372(8) . ?
C28 C29 1.502(8) . ?
C28 C33 1.501(9) . ?
C28 C37 1.491(8) . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 H30 0.9500 . ?
C30 C51 1.373(10) . ?
C31 H31 0.9500 . ?
C31 C43 1.404(11) . ?
C31 C47 1.321(11) . ?
C32 H32 0.9500 . ?
C32 C48 1.347(9) . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 C49 1.501(9) . ?
C34 C50 1.528(9) . ?
C34 C59 1.504(9) . ?
C36 H36 0.9500 . ?
C36 C51 1.359(9) . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C42 C46 1.381(9) . ?
C43 H43 0.9500 . ?
C43 C45 1.400(8) . ?
C44 H44 0.9500 . ?
C44 C55 1.369(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C52 1.371(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C55 1.377(10) . ?
C55 H55 0.9500 . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
Cl4 C14 1.730(7) . ?
Cl3 C14 1.734(7) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
Ga2 Cl9 2.104(3) . ?
Ga2 Cl8 2.158(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ga1 Cl1 110.80(6) . . ?
Cl5 Ga1 Cl1 105.97(7) . . ?
Cl5 Ga1 Cl2 105.85(7) . . ?
Cl6 Ga1 Cl1 113.48(7) . . ?
Cl6 Ga1 Cl2 110.67(7) . . ?
Cl6 Ga1 Cl5 109.68(8) . . ?
N14 P2 C11 110.1(2) . . ?
C20 P2 C11 112.3(3) . . ?
C20 P2 N14 108.0(2) . . ?
C25 P2 C11 109.1(2) . . ?
C25 P2 N14 107.6(2) . . ?
C25 P2 C20 109.7(3) . . ?
C22 P3 N12 106.1(2) . . ?
C27 P3 N12 103.0(2) . . ?
C27 P3 C22 103.3(3) . . ?
Ga2 Cl1 Ga1 16.87(3) . . ?
Ga2 Cl2 Ga1 16.89(3) . . ?
C34 O4 C16 120.9(4) . . ?
C27 C9 H9 121.1(4) . . ?
C47 C9 H9 121.1(4) . . ?
C47 C9 C27 117.8(7) . . ?
C28 O10 C13 121.3(4) . . ?
C15 C11 P2 119.0(4) . . ?
C18 C11 P2 121.1(4) . . ?
C18 C11 C15 119.9(5) . . ?
C13 N12 P3 132.0(4) . . ?
N14 N12 P3 112.5(3) . . ?
N14 N12 C13 113.0(4) . . ?
O10 C13 O8 127.6(5) . . ?
N12 C13 O8 122.4(5) . . ?
N12 C13 O10 110.0(5) . . ?
N12 N14 P2 119.8(3) . . ?
C16 N14 P2 124.6(4) . . ?
C16 N14 N12 115.5(4) . . ?
H15 C15 C11 120.0(3) . . ?
C23 C15 C11 119.9(5) . . ?
C23 C15 H15 120.0(4) . . ?
O7 C16 O4 129.5(5) . . ?
N14 C16 O4 107.2(4) . . ?
N14 C16 O7 123.2(5) . . ?
C24 C17 H17 120.5(4) . . ?
C25 C17 H17 120.5(3) . . ?
C25 C17 C24 118.9(5) . . ?
H18 C18 C11 120.8(3) . . ?
C32 C18 C11 118.4(5) . . ?
C32 C18 H18 120.8(4) . . ?
C26 C19 H19 120.3(4) . . ?
C39 C19 H19 120.3(4) . . ?
C39 C19 C26 119.4(6) . . ?
C26 C20 P2 122.0(4) . . ?
C38 C20 P2 118.5(5) . . ?
C38 C20 C26 119.5(5) . . ?
C38 C21 H21 119.9(4) . . ?
C39 C21 H21 119.9(4) . . ?
C39 C21 C38 120.2(6) . . ?
C42 C22 P3 126.7(4) . . ?
C44 C22 P3 115.4(5) . . ?
C44 C22 C42 117.9(6) . . ?
H23 C23 C15 120.4(4) . . ?
C48 C23 C15 119.3(6) . . ?
C48 C23 H23 120.4(3) . . ?
H24 C24 C17 119.5(4) . . ?
C30 C24 C17 121.0(6) . . ?
C30 C24 H24 119.5(4) . . ?
C17 C25 P2 119.2(4) . . ?
C36 C25 P2 121.0(5) . . ?
C36 C25 C17 119.7(5) . . ?
C20 C26 C19 120.7(5) . . ?
H26 C26 C19 119.6(4) . . ?
H26 C26 C20 119.6(3) . . ?
C9 C27 P3 117.6(5) . . ?
C45 C27 P3 121.4(5) . . ?
C45 C27 C9 120.0(5) . . ?
C29 C28 O10 101.3(4) . . ?
C33 C28 O10 107.5(5) . . ?
C33 C28 C29 111.9(5) . . ?
C37 C28 O10 111.5(4) . . ?
C37 C28 C29 109.4(5) . . ?
C37 C28 C33 114.5(5) . . ?
H29a C29 C28 109.5 . . ?
H29b C29 C28 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C28 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30 C30 C24 120.2(4) . . ?
C51 C30 C24 119.7(6) . . ?
C51 C30 H30 120.2(4) . . ?
C43 C31 H31 120.4(4) . . ?
C47 C31 H31 120.4(4) . . ?
C47 C31 C43 119.2(6) . . ?
H32 C32 C18 119.5(4) . . ?
C48 C32 C18 121.0(6) . . ?
C48 C32 H32 119.5(4) . . ?
H33a C33 C28 109.5 . . ?
H33b C33 C28 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C28 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C49 C34 O4 108.8(5) . . ?
C50 C34 O4 100.0(4) . . ?
C50 C34 C49 112.5(5) . . ?
C59 C34 O4 109.1(5) . . ?
C59 C34 C49 114.5(6) . . ?
C59 C34 C50 110.9(5) . . ?
H36 C36 C25 120.2(4) . . ?
C51 C36 C25 119.6(6) . . ?
C51 C36 H36 120.2(4) . . ?
H37a C37 C28 109.5 . . ?
H37b C37 C28 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C28 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
C21 C38 C20 119.6(6) . . ?
H38 C38 C20 120.2(4) . . ?
H38 C38 C21 120.2(4) . . ?
C21 C39 C19 120.5(6) . . ?
H39 C39 C19 119.7(4) . . ?
H39 C39 C21 119.7(4) . . ?
H42 C42 C22 119.4(3) . . ?
C46 C42 C22 121.2(6) . . ?
C46 C42 H42 119.4(4) . . ?
H43 C43 C31 120.3(4) . . ?
C45 C43 C31 119.3(7) . . ?
C45 C43 H43 120.3(4) . . ?
H44 C44 C22 119.1(4) . . ?
C55 C44 C22 121.8(6) . . ?
C55 C44 H44 119.1(4) . . ?
C43 C45 C27 120.3(6) . . ?
H45 C45 C27 119.9(3) . . ?
H45 C45 C43 119.9(4) . . ?
H46 C46 C42 120.3(4) . . ?
C52 C46 C42 119.4(7) . . ?
C52 C46 H46 120.3(4) . . ?
C31 C47 C9 123.3(7) . . ?
H47 C47 C9 118.4(4) . . ?
H47 C47 C31 118.4(4) . . ?
C32 C48 C23 121.5(6) . . ?
H48 C48 C23 119.3(3) . . ?
H48 C48 C32 119.3(4) . . ?
H49a C49 C34 109.5 . . ?
H49b C49 C34 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C34 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H50a C50 C34 109.5 . . ?
H50b C50 C34 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C34 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
C36 C51 C30 121.0(6) . . ?
H51 C51 C30 119.5(4) . . ?
H51 C51 C36 119.5(4) . . ?
H52 C52 C46 119.8(4) . . ?
C55 C52 C46 120.4(6) . . ?
C55 C52 H52 119.8(4) . . ?
C52 C55 C44 119.2(6) . . ?
H55 C55 C44 120.4(4) . . ?
H55 C55 C52 120.4(4) . . ?
H59a C59 C34 109.5 . . ?
H59b C59 C34 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 C34 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
Cl3 C14 Cl4 113.6(4) . . ?
H14a C14 Cl4 108.9(3) . . ?
H14a C14 Cl3 108.9(3) . . ?
H14b C14 Cl4 108.9(2) . . ?
H14b C14 Cl3 108.9(2) . . ?
H14b C14 H14a 107.7 . . ?
Cl2 Ga2 Cl1 116.52(6) . . ?
Cl9 Ga2 Cl1 101.88(8) . . ?
Cl9 Ga2 Cl2 98.44(9) . . ?
Cl8 Ga2 Cl1 112.85(8) . . ?
Cl8 Ga2 Cl2 114.18(8) . . ?
Cl8 Ga2 Cl9 111.10(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
P2 C11 C15 C23 -179.8(5) . . . . ?
P2 C11 C18 C32 -179.5(5) . . . . ?
P2 N14 N12 P3 -106.3(3) . . . . ?
P2 N14 N12 C13 89.5(4) . . . . ?
P2 N14 C16 O4 10.1(4) . . . . ?
P2 N14 C16 O7 -171.1(4) . . . . ?
P2 C20 C26 C19 -178.5(5) . . . . ?
P2 C20 C38 C21 179.9(4) . . . . ?
P2 C25 C17 C24 179.4(4) . . . . ?
P2 C25 C36 C51 -179.5(6) . . . . ?
P3 N12 C13 O8 -159.1(5) . . . . ?
P3 N12 C13 O10 21.1(4) . . . . ?
P3 N12 N14 C16 71.1(3) . . . . ?
P3 C22 C42 C46 178.9(6) . . . . ?
P3 C22 C44 C55 -178.0(5) . . . . ?
P3 C27 C9 C47 -172.8(4) . . . . ?
P3 C27 C45 C43 173.0(4) . . . . ?
O4 C16 N14 N12 -167.2(3) . . . . ?
O7 C16 N14 N12 11.6(6) . . . . ?
O8 C13 O10 C28 0.4(7) . . . . ?
O8 C13 N12 N14 1.1(6) . . . . ?
C9 C27 C45 C43 4.8(6) . . . . ?
C9 C47 C31 C43 1.8(8) . . . . ?
O10 C13 N12 N14 -178.7(4) . . . . ?
C11 C15 C23 C48 -0.6(7) . . . . ?
C11 C18 C32 C48 -0.7(8) . . . . ?
C15 C23 C48 C32 0.1(8) . . . . ?
C17 C24 C30 C51 -0.1(8) . . . . ?
C17 C25 C36 C51 -1.3(7) . . . . ?
C18 C32 C48 C23 0.6(9) . . . . ?
C19 C26 C20 C38 2.8(7) . . . . ?
C19 C39 C21 C38 -0.6(7) . . . . ?
C20 C38 C21 C39 0.2(7) . . . . ?
C22 C42 C46 C52 -1.8(8) . . . . ?
C22 C44 C55 C52 -0.3(8) . . . . ?
C24 C30 C51 C36 0.0(9) . . . . ?
C25 C36 C51 C30 0.7(8) . . . . ?
C27 C45 C43 C31 -2.2(6) . . . . ?
C42 C46 C52 C55 2.4(8) . . . . ?
C44 C55 C52 C46 -1.4(9) . . . . ?


_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_2_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2309127'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         
'Cl4 Ga, C37 H30 N3 P2, 0.5(C6 H4 F2), 0.5(C6 H3 F2)'
_chemical_formula_sum            'C43 H33.5 Cl4 F2 Ga N3 P2'
_chemical_formula_weight         903.743
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           ' P -2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      7
_cell_length_a                   12.1657(9)
_cell_length_b                   18.5693(11)
_cell_length_c                   19.1345(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.701(5)
_cell_angle_gamma                90
_cell_volume                     4216.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6840
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.19
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      .
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1843.231
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68259
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        24.9983
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.996
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                9121
_reflns_number_total             14851
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.0381
_refine_diff_density_min         -0.7061
_refine_diff_density_rms         0.1448
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.012(9)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             18.5693
_refine_ls_goodness_of_fit_ref   1.0654
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    134
_refine_ls_number_parameters     940
_refine_ls_number_reflns         14851
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.0654
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+3.8338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1843
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: F15(0.5) F17(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C20(H20), C27(H27), C30(H30), C31(H31), C34(H34), C36(H36),
 C40(H40), C42(H42), C43(H43), C44(H44), C48(H48), C51(H51), C53(H53), C56(H56),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C69(H69),
 C71(H71), C72(H72), C73(H73), C76(H76), C83(H83), C88(H88), C94(H94), C99(H99),
  C16(H16), C22(H22), C28(H28), C29(H29), C38(H38), C39(H39), C45(H45),
 C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C54(H54), C55(H55), C58(H58),
  C67(H67), C70(H70), C74(H74), C77(H77), C78(H78), C81(H81), C82(H82),
 C87(H87), C90(H90), C95(H95), C97(H97), C120(H120), C129(H129), C134(H134),
 C1(H1), C8(H8), C5(H5), C7(H7), C12(H12), C11(H11), C2(H2), C4(H4)
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Ga1 Ga 1.00826(5) 0.50292(5) 0.50207(4) 0.0364(3) Uani 1.000000 . .
P3 P 0.50084(15) 0.34403(10) 0.59302(10) 0.0281(5) Uani 1.000000 . .
P4 P 0.54260(15) 0.44878(11) 0.68550(11) 0.0321(6) Uani 1.000000 . .
Cl7 Cl 1.10989(15) 0.51159(16) 0.61057(11) 0.0664(8) Uani 1.000000 . .
Cl3 Cl 1.08525(16) 0.42858(16) 0.44109(13) 0.0841(10) Uani 1.000000 . .
Cl4 Cl 0.99562(16) 0.60775(13) 0.45154(12) 0.0677(8) Uani 1.000000 . .
Cl5 Cl 0.83923(16) 0.46688(19) 0.50318(13) 0.0934(11) Uani 1.000000 . .
N6 N 0.5353(5) 0.3633(3) 0.6927(3) 0.0347(17) Uani 1.000000 . .
C9 C 0.4718(6) 0.3474(4) 0.4926(4) 0.034(2) Uani 1.000000 . .
C10 C 0.4797(7) 0.4893(4) 0.5405(4) 0.033(2) Uani 1.000000 . .
N12 N 0.5095(5) 0.4357(3) 0.5973(3) 0.0312(16) Uani 1.000000 . .
C13 C 0.5781(6) 0.3157(4) 0.7539(4) 0.0278(19) Uani 1.000000 . .
C14 C 0.5026(7) 0.2772(4) 0.7838(4) 0.040(2) Uani 1.000000 . .
H14 H 0.4235(7) 0.2821(4) 0.7669(4) 0.048(3) Uiso 1.000000 R .
C17 C 0.6206(6) 0.2863(4) 0.5944(4) 0.0296(19) Uani 1.000000 . .
C18 C 0.3688(6) 0.2977(4) 0.5903(4) 0.032(2) Uani 1.000000 . .
N19 N 0.4563(6) 0.3452(4) 0.4319(4) 0.046(2) Uani 1.000000 . .
C20 C 0.3476(7) 0.2337(4) 0.5512(4) 0.037(2) Uani 1.000000 . .
H20 H 0.4031(7) 0.2144(4) 0.5285(4) 0.044(3) Uiso 1.000000 R .
C23 C 0.6779(7) 0.4881(4) 0.7175(4) 0.037(2) Uani 1.000000 . .
C27 C 0.5490(8) 0.2301(5) 0.8408(5) 0.048(2) Uani 1.000000 . .
H27 H 0.4990(8) 0.2029(5) 0.8621(5) 0.057(3) Uiso 1.000000 R .
C30 C 0.8042(8) 0.5596(5) 0.8025(5) 0.058(3) Uani 1.000000 . .
H30 H 0.8191(8) 0.5889(5) 0.8442(5) 0.070(4) Uiso 1.000000 R .
C31 C 0.3406(8) 0.6102(5) 0.7208(6) 0.063(3) Uani 1.000000 . .
H31 H 0.3203(8) 0.6573(5) 0.7031(6) 0.076(4) Uiso 1.000000 R .
C34 C 0.1658(8) 0.2280(5) 0.5780(6) 0.062(3) Uani 1.000000 . .
H34 H 0.0959(8) 0.2039(5) 0.5744(6) 0.074(4) Uiso 1.000000 R .
C36 C 0.7059(6) 0.3084(4) 0.5610(5) 0.042(2) Uani 1.000000 . .
H36 H 0.6993(6) 0.3534(4) 0.5368(5) 0.050(3) Uiso 1.000000 R .
C37 C 0.4422(6) 0.5010(4) 0.7172(4) 0.037(2) Uani 1.000000 . .
C40 C 0.6329(7) 0.2208(4) 0.6299(4) 0.035(2) Uani 1.000000 . .
H40 H 0.5772(7) 0.2058(4) 0.6546(4) 0.042(2) Uiso 1.000000 R .
C42 C 0.3425(8) 0.5512(5) 0.4561(5) 0.053(3) Uani 1.000000 . .
H42 H 0.2661(8) 0.5593(5) 0.4330(5) 0.063(3) Uiso 1.000000 R .
C43 C 0.6948(7) 0.5345(4) 0.7771(5) 0.047(3) Uani 1.000000 . .
H43 H 0.6347(7) 0.5480(4) 0.7988(5) 0.056(3) Uiso 1.000000 R .
C44 C 0.6946(7) 0.3081(4) 0.7799(5) 0.043(2) Uani 1.000000 . .
H44 H 0.7455(7) 0.3349(4) 0.7588(5) 0.052(3) Uiso 1.000000 R .
C48 C 0.7664(7) 0.4714(4) 0.6850(5) 0.041(2) Uani 1.000000 . .
H48 H 0.7543(7) 0.4409(4) 0.6441(5) 0.049(3) Uiso 1.000000 R .
C51 C 0.2889(7) 0.3272(5) 0.6231(5) 0.046(2) Uani 1.000000 . .
H51 H 0.3041(7) 0.3703(5) 0.6502(5) 0.055(3) Uiso 1.000000 R .
C53 C 0.6614(8) 0.2219(5) 0.8664(5) 0.055(3) Uani 1.000000 . .
H53 H 0.6896(8) 0.1896(5) 0.9046(5) 0.066(3) Uiso 1.000000 R .
C56 C 0.8728(7) 0.4999(5) 0.7130(5) 0.047(3) Uani 1.000000 . .
H56 H 0.9342(7) 0.4885(5) 0.6916(5) 0.056(3) Uiso 1.000000 R .
C60 C 0.2468(7) 0.1988(5) 0.5457(5) 0.048(2) Uani 1.000000 . .
H60 H 0.2327(7) 0.1549(5) 0.5198(5) 0.057(3) Uiso 1.000000 R .
C61 C 0.4277(9) 0.5899(5) 0.4360(5) 0.064(3) Uani 1.000000 . .
H61 H 0.4089(9) 0.6248(5) 0.3989(5) 0.076(4) Uiso 1.000000 R .
C62 C 0.4159(7) 0.5703(4) 0.6916(5) 0.046(2) Uani 1.000000 . .
H62 H 0.4486(7) 0.5899(4) 0.6550(5) 0.056(3) Uiso 1.000000 R .
C63 C 0.7980(8) 0.2669(5) 0.5626(6) 0.059(3) Uani 1.000000 . .
H63 H 0.8563(8) 0.2833(5) 0.5407(6) 0.071(3) Uiso 1.000000 R .
C64 C 0.7350(8) 0.2627(5) 0.8349(5) 0.053(3) Uani 1.000000 . .
H64 H 0.8141(8) 0.2584(5) 0.8524(5) 0.064(3) Uiso 1.000000 R .
C65 C 0.8886(8) 0.5444(5) 0.7712(5) 0.054(3) Uani 1.000000 . .
H65 H 0.9609(8) 0.5647(5) 0.7896(5) 0.064(3) Uiso 1.000000 R .
C69 C 0.5653(8) 0.5275(5) 0.5208(4) 0.047(2) Uani 1.000000 . .
H69 H 0.6417(8) 0.5183(5) 0.5432(4) 0.056(3) Uiso 1.000000 R .
C71 C 0.3233(7) 0.5166(5) 0.8002(5) 0.056(3) Uani 1.000000 . .
H71 H 0.2931(7) 0.4988(5) 0.8386(5) 0.067(3) Uiso 1.000000 R .
C72 C 0.3952(7) 0.4739(5) 0.7716(5) 0.042(2) Uani 1.000000 . .
H72 H 0.4124(7) 0.4263(5) 0.7890(5) 0.051(3) Uiso 1.000000 R .
C73 C 0.7248(7) 0.1768(5) 0.6299(5) 0.047(2) Uani 1.000000 . .
H73 H 0.7310(7) 0.1312(5) 0.6530(5) 0.057(3) Uiso 1.000000 R .
C76 C 0.3690(7) 0.5015(4) 0.5091(4) 0.037(2) Uani 1.000000 . .
H76 H 0.3112(7) 0.4755(4) 0.5242(4) 0.044(2) Uiso 1.000000 R .
C83 C 0.5383(8) 0.5791(6) 0.4684(5) 0.062(3) Uani 1.000000 . .
H83 H 0.5958(8) 0.6068(6) 0.4548(5) 0.075(4) Uiso 1.000000 R .
C88 C 0.2953(8) 0.5831(6) 0.7745(6) 0.070(3) Uani 1.000000 . .
H88 H 0.2439(8) 0.6113(6) 0.7937(6) 0.084(4) Uiso 1.000000 R .
C94 C 0.8068(8) 0.2001(5) 0.5964(5) 0.056(3) Uani 1.000000 . .
H94 H 0.8702(8) 0.1704(5) 0.5961(5) 0.067(3) Uiso 1.000000 R .
C99 C 0.1864(8) 0.2927(6) 0.6158(5) 0.066(3) Uani 1.000000 . .
H99 H 0.1295(8) 0.3132(6) 0.6366(5) 0.079(4) Uiso 1.000000 R .
Ga3 Ga 1.02922(5) 1.00173(5) 0.49690(4) 0.0379(3) Uani 1.000000 . .
P5 P 0.52046(15) 0.83971(10) 0.58266(10) 0.0273(5) Uani 1.000000 . .
P6 P 0.57106(15) 0.94514(10) 0.67368(10) 0.0300(5) Uani 1.000000 . .
N11 N 0.5585(5) 0.8604(3) 0.6822(3) 0.0310(16) Uani 1.000000 . .
N15 N 0.5367(5) 0.9311(3) 0.5853(3) 0.0286(15) Uani 1.000000 . .
C16 C 0.3601(6) 0.7307(4) 0.5547(4) 0.035(2) Uani 1.000000 . .
H16 H 0.4158(6) 0.7031(4) 0.5389(4) 0.042(3) Uiso 1.000000 R .
C21 C 0.4894(6) 0.8410(4) 0.4822(4) 0.0285(19) Uani 1.000000 . .
C22 C 0.3989(8) 1.0627(4) 0.4462(4) 0.046(2) Uani 1.000000 . .
H22 H 0.3253(8) 1.0785(4) 0.4240(4) 0.055(3) Uiso 1.000000 R .
N24 N 0.4644(6) 0.8361(4) 0.4211(4) 0.0464(19) Uani 1.000000 . .
C26 C 0.3849(6) 0.8000(4) 0.5827(4) 0.032(2) Uani 1.000000 . .
C28 C 0.8362(8) 1.0545(5) 0.7863(5) 0.056(3) Uani 1.000000 . .
H28 H 0.8520(8) 1.0860(5) 0.8264(5) 0.067(3) Uiso 1.000000 R .
C29 C 0.5138(7) 0.7788(4) 0.7726(4) 0.043(2) Uani 1.000000 . .
H29 H 0.4360(7) 0.7822(4) 0.7507(4) 0.051(3) Uiso 1.000000 R .
C32 C 0.7088(7) 0.9819(4) 0.7033(4) 0.036(2) Uani 1.000000 . .
C33 C 0.5207(6) 0.9846(4) 0.5285(4) 0.0300(19) Uani 1.000000 . .
C35 C 0.6345(6) 0.7762(4) 0.5855(4) 0.0285(19) Uani 1.000000 . .
C38 C 0.2533(7) 0.7032(4) 0.5506(5) 0.045(2) Uani 1.000000 . .
H38 H 0.2367(7) 0.6555(4) 0.5339(5) 0.054(3) Uiso 1.000000 R .
C39 C 0.6431(7) 0.7141(4) 0.6278(4) 0.035(2) Uani 1.000000 . .
H39 H 0.5891(7) 0.7047(4) 0.6558(4) 0.042(2) Uiso 1.000000 R .
C41 C 0.5917(6) 0.8162(4) 0.7456(4) 0.031(2) Uani 1.000000 . .
C45 C 0.6604(8) 0.7303(5) 0.8649(5) 0.049(3) Uani 1.000000 . .
H45 H 0.6834(8) 0.7005(5) 0.9059(5) 0.059(3) Uiso 1.000000 R .
C46 C 0.5498(8) 0.7357(4) 0.8322(5) 0.051(3) Uani 1.000000 . .
H46 H 0.4957(8) 0.7092(4) 0.8507(5) 0.061(3) Uiso 1.000000 R .
C47 C 0.7273(7) 1.0308(5) 0.7609(5) 0.048(2) Uani 1.000000 . .
H47 H 0.6672(7) 1.0468(5) 0.7814(5) 0.057(3) Uiso 1.000000 R .
C49 C 0.1701(7) 0.7442(5) 0.5705(5) 0.046(2) Uani 1.000000 . .
H49 H 0.0969(7) 0.7248(5) 0.5670(5) 0.055(3) Uiso 1.000000 R .
C50 C 0.4146(8) 1.0100(4) 0.5002(5) 0.043(2) Uani 1.000000 . .
H50 H 0.3519(8) 0.9920(4) 0.5170(5) 0.052(3) Uiso 1.000000 R .
C52 C 0.3032(7) 0.8410(4) 0.6042(5) 0.045(2) Uani 1.000000 . .
H52 H 0.3200(7) 0.8874(4) 0.6246(5) 0.054(3) Uiso 1.000000 R .
C54 C 0.4236(7) 0.9728(4) 0.7606(5) 0.042(2) Uani 1.000000 . .
H54 H 0.4376(7) 0.9249(4) 0.7778(5) 0.051(3) Uiso 1.000000 R .
C55 C 0.8060(7) 0.7425(5) 0.5505(5) 0.055(3) Uani 1.000000 . .
H55 H 0.8624(7) 0.7522(5) 0.5243(5) 0.066(3) Uiso 1.000000 R .
C58 C 0.7177(7) 0.7893(4) 0.5477(5) 0.043(2) Uani 1.000000 . .
H58 H 0.7135(7) 0.8316(4) 0.5193(5) 0.051(3) Uiso 1.000000 R .
C66 C 0.4738(6) 0.9983(4) 0.7059(4) 0.037(2) Uani 1.000000 . .
C67 C 0.7047(7) 0.8113(4) 0.7777(5) 0.041(2) Uani 1.000000 . .
H67 H 0.7587(7) 0.8371(4) 0.7585(5) 0.049(3) Uiso 1.000000 R .
C70 C 0.7304(7) 0.6669(4) 0.6285(4) 0.040(2) Uani 1.000000 . .
H70 H 0.7342(7) 0.6234(4) 0.6550(4) 0.048(3) Uiso 1.000000 R .
C74 C 0.1935(7) 0.8111(5) 0.5947(5) 0.053(3) Uani 1.000000 . .
H74 H 0.1349(7) 0.8397(5) 0.6059(5) 0.063(3) Uiso 1.000000 R .
C77 C 0.6140(8) 1.0119(5) 0.5073(5) 0.057(3) Uani 1.000000 . .
H77 H 0.6878(8) 0.9954(5) 0.5283(5) 0.068(3) Uiso 1.000000 R .
C78 C 0.4905(9) 1.0907(5) 0.4261(5) 0.063(3) Uani 1.000000 . .
H78 H 0.4813(9) 1.1288(5) 0.3922(5) 0.076(4) Uiso 1.000000 R .
C81 C 0.3315(8) 1.0844(5) 0.7617(5) 0.060(3) Uani 1.000000 . .
H81 H 0.2817(8) 1.1143(5) 0.7806(5) 0.072(4) Uiso 1.000000 R .
C82 C 0.9213(9) 1.0337(6) 0.7552(6) 0.073(4) Uani 1.000000 . .
H82 H 0.9954(9) 1.0509(6) 0.7739(6) 0.088(4) Uiso 1.000000 R .
C87 C 0.7956(7) 0.9609(4) 0.6720(5) 0.043(2) Uani 1.000000 . .
H87 H 0.7816(7) 0.9277(4) 0.6333(5) 0.051(3) Uiso 1.000000 R .
C90 C 0.9018(7) 0.9878(6) 0.6966(6) 0.067(3) Uani 1.000000 . .
H90 H 0.9612(7) 0.9753(6) 0.6738(6) 0.080(4) Uiso 1.000000 R .
C95 C 0.8113(7) 0.6818(5) 0.5915(5) 0.051(3) Uani 1.000000 . .
H95 H 0.8726(7) 0.6495(5) 0.5943(5) 0.061(3) Uiso 1.000000 R .
C97 C 0.7392(8) 0.7687(5) 0.8380(5) 0.057(3) Uani 1.000000 . .
H97 H 0.8168(8) 0.7658(5) 0.8607(5) 0.068(4) Uiso 1.000000 R .
C120 C 0.3537(7) 1.0174(5) 0.7895(5) 0.054(3) Uani 1.000000 . .
H120 H 0.3221(7) 1.0014(5) 0.8280(5) 0.065(3) Uiso 1.000000 R .
C129 C 0.4485(7) 1.0689(4) 0.6804(4) 0.044(2) Uani 1.000000 . .
H129 H 0.4814(7) 1.0878(4) 0.6436(4) 0.053(3) Uiso 1.000000 R .
C134 C 0.3760(8) 1.1102(5) 0.7091(5) 0.058(3) Uani 1.000000 . .
H134 H 0.3574(8) 1.1575(5) 0.6915(5) 0.069(3) Uiso 1.000000 R .
C1 C 0.5961(8) 1.0644(5) 0.4544(5) 0.061(3) Uani 1.000000 . .
H1 H 0.6584(8) 1.0825(5) 0.4375(5) 0.073(4) Uiso 1.000000 R .
Cl1 Cl 1.13996(15) 1.01461(13) 0.60199(11) 0.0561(7) Uani 1.000000 . .
Cl6 Cl 0.95060(17) 1.10285(15) 0.46254(14) 0.1088(14) Uani 1.000000 . .
Cl8 Cl 0.90463(17) 0.91981(18) 0.49936(14) 0.0998(12) Uani 1.000000 . .
Cl2 Cl 1.12880(16) 0.9665(2) 0.42282(12) 0.0875(10) Uani 1.000000 . .
F1 F 0.7858(6) 0.7688(5) 0.3738(4) 0.156(4) Uani 1.000000 . .
F2 F 0.6191(6) 0.8491(5) 0.3186(5) 0.194(6) Uani 1.000000 . .
C8 C 1.2289(10) 0.7648(7) 0.8603(7) 0.097(4) Uiso 1.000000 . .
H8 H 1.2920(10) 0.7487(7) 0.8954(7) 0.117(5) Uiso 1.000000 R .
C24 C 1.0555(10) 0.7420(8) 0.7923(8) 0.091(4) Uiso 1.000000 . .
C5 C 0.7039(9) 0.6611(6) 0.3323(6) 0.073(3) Uiso 1.000000 . .
H5 H 0.7680(9) 0.6334(6) 0.3539(6) 0.087(4) Uiso 1.000000 R .
C6 C 0.6946(10) 0.7325(8) 0.3408(7) 0.093(4) Uiso 1.000000 . .
C7 C 0.5175(10) 0.7515(7) 0.2680(7) 0.098(4) Uiso 1.000000 . .
H7 H 0.4560(10) 0.7825(7) 0.2493(7) 0.117(5) Uiso 1.000000 R .
F8 F 0.9817(6) 0.8169(5) 0.6983(5) 0.192(5) Uani 1.000000 . .
C19 C 1.0554(11) 0.8015(9) 0.7536(8) 0.106(5) Uiso 1.000000 . .
C15 C 1.1480(10) 0.8464(7) 0.7716(7) 0.086(4) Uiso 1.000000 . .
C12 C 1.2301(9) 0.8295(6) 0.8238(6) 0.072(3) Uiso 1.000000 . .
H12 H 1.2920(9) 0.8615(6) 0.8375(6) 0.087(4) Uiso 1.000000 R .
C11 C 0.6063(9) 0.6329(7) 0.2873(6) 0.090(4) Uiso 1.000000 . .
H11 H 0.6002(9) 0.5825(7) 0.2788(6) 0.108(5) Uiso 1.000000 R .
C3 C 0.6080(9) 0.7751(7) 0.3087(6) 0.074(3) Uiso 1.000000 . .
C2 C 0.5134(9) 0.6808(7) 0.2530(6) 0.084(4) Uiso 1.000000 . .
H2 H 0.4502(9) 0.6615(7) 0.2201(6) 0.101(4) Uiso 1.000000 R .
F15 F 1.1522(6) 0.8990(8) 0.7350(5) 0.103(5) Uani 0.500000 . P
C4 C 1.1295(11) 0.7251(9) 0.8422(8) 0.117(5) Uiso 1.000000 . .
H4 H 1.1201(11) 0.6839(9) 0.8698(8) 0.140(6) Uiso 1.000000 R .
F17 F 0.9654(7) 0.7127(12) 0.7605(6) 0.153(7) Uani 0.500000 . P


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 Cl7 2.176(2) . ?
Ga1 Cl3 2.151(2) . ?
Ga1 Cl4 2.164(2) . ?
Ga1 Cl5 2.167(2) . ?
P3 P4 2.603(3) . ?
P3 N6 1.895(6) . ?
P3 C9 1.878(9) . ?
P3 N12 1.706(6) . ?
P3 C17 1.804(8) . ?
P3 C18 1.813(8) . ?
P4 N6 1.598(6) . ?
P4 N12 1.665(6) . ?
P4 C23 1.782(8) . ?
P4 C37 1.767(8) . ?
N6 C13 1.467(9) . ?
C9 N19 1.135(10) . ?
C10 N12 1.460(9) . ?
C10 C69 1.379(11) . ?
C10 C76 1.368(10) . ?
C13 C14 1.384(10) . ?
C13 C44 1.403(10) . ?
C14 H14 0.9500 . ?
C14 C27 1.415(12) . ?
C17 C36 1.393(10) . ?
C17 C40 1.385(11) . ?
C18 C20 1.397(10) . ?
C18 C51 1.380(11) . ?
C20 H20 0.9500 . ?
C20 C60 1.370(11) . ?
C23 C43 1.407(12) . ?
C23 C48 1.393(12) . ?
C27 H27 0.9500 . ?
C27 C53 1.356(12) . ?
C30 H30 0.9500 . ?
C30 C43 1.393(12) . ?
C30 C65 1.328(13) . ?
C31 H31 0.9500 . ?
C31 C62 1.387(13) . ?
C31 C88 1.364(14) . ?
C34 H34 0.9500 . ?
C34 C60 1.383(13) . ?
C34 C99 1.398(13) . ?
C36 H36 0.9500 . ?
C36 C63 1.355(11) . ?
C37 C62 1.390(11) . ?
C37 C72 1.388(11) . ?
C40 H40 0.9500 . ?
C40 C73 1.385(11) . ?
C42 H42 0.9500 . ?
C42 C61 1.384(13) . ?
C42 C76 1.355(11) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C64 1.353(12) . ?
C48 H48 0.9500 . ?
C48 C56 1.393(11) . ?
C51 H51 0.9500 . ?
C51 C99 1.381(11) . ?
C53 H53 0.9500 . ?
C53 C64 1.406(12) . ?
C56 H56 0.9500 . ?
C56 C65 1.366(13) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C83 1.367(13) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C94 1.392(13) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C69 H69 0.9500 . ?
C69 C83 1.374(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.380(12) . ?
C71 C88 1.345(14) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C73 C94 1.369(12) . ?
C76 H76 0.9500 . ?
C83 H83 0.9500 . ?
C88 H88 0.9500 . ?
C94 H94 0.9500 . ?
C99 H99 0.9500 . ?
Ga3 Cl1 2.174(2) . ?
Ga3 Cl6 2.144(3) . ?
Ga3 Cl8 2.155(3) . ?
Ga3 Cl2 2.159(2) . ?
P5 P6 2.603(3) . ?
P5 N11 1.898(6) . ?
P5 N15 1.708(6) . ?
P5 C21 1.877(8) . ?
P5 C26 1.807(8) . ?
P5 C35 1.813(8) . ?
P6 N11 1.593(6) . ?
P6 N15 1.670(6) . ?
P6 C32 1.782(8) . ?
P6 C66 1.753(8) . ?
N11 C41 1.446(9) . ?
N15 C33 1.453(9) . ?
C16 H16 0.9500 . ?
C16 C26 1.401(10) . ?
C16 C38 1.382(10) . ?
C21 N24 1.144(9) . ?
C22 H22 0.9500 . ?
C22 C50 1.407(11) . ?
C22 C78 1.359(12) . ?
C26 C52 1.383(11) . ?
C28 H28 0.9500 . ?
C28 C47 1.379(11) . ?
C28 C82 1.359(15) . ?
C29 H29 0.9500 . ?
C29 C41 1.366(10) . ?
C29 C46 1.383(11) . ?
C32 C47 1.407(12) . ?
C32 C87 1.379(11) . ?
C33 C50 1.369(11) . ?
C33 C77 1.384(11) . ?
C35 C39 1.399(10) . ?
C35 C58 1.389(11) . ?
C38 H38 0.9500 . ?
C38 C49 1.385(11) . ?
C39 H39 0.9500 . ?
C39 C70 1.375(11) . ?
C41 C67 1.379(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.357(12) . ?
C45 C97 1.382(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C49 C74 1.336(11) . ?
C50 H50 0.9500 . ?
C52 H52 0.9500 . ?
C52 C74 1.419(11) . ?
C54 H54 0.9500 . ?
C54 C66 1.405(11) . ?
C54 C120 1.387(12) . ?
C55 H55 0.9500 . ?
C55 C58 1.374(11) . ?
C55 C95 1.368(12) . ?
C58 H58 0.9500 . ?
C66 C129 1.410(10) . ?
C67 H67 0.9500 . ?
C67 C97 1.386(11) . ?
C70 H70 0.9500 . ?
C70 C95 1.362(12) . ?
C74 H74 0.9500 . ?
C77 H77 0.9500 . ?
C77 C1 1.387(12) . ?
C78 H78 0.9500 . ?
C78 C1 1.370(13) . ?
C81 H81 0.9500 . ?
C81 C120 1.357(13) . ?
C81 C134 1.331(13) . ?
C82 H82 0.9500 . ?
C82 C90 1.386(15) . ?
C87 H87 0.9500 . ?
C87 C90 1.369(11) . ?
C90 H90 0.9500 . ?
C95 H95 0.9500 . ?
C97 H97 0.9500 . ?
C120 H120 0.9500 . ?
C129 H129 0.9500 . ?
C129 C134 1.372(12) . ?
C134 H134 0.9500 . ?
C1 H1 0.9500 . ?
F1 C6 1.333(14) . ?
F2 C3 1.390(14) . ?
C8 H8 0.9500 . ?
C8 C12 1.392(16) . ?
C8 C4 1.394(17) . ?
C24 C19 1.329(18) . ?
C24 C4 1.201(17) . ?
C24 F17 1.255(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.342(16) . ?
C5 C11 1.406(14) . ?
C6 C3 1.352(16) . ?
C7 H7 0.9500 . ?
C7 C3 1.279(15) . ?
C7 C2 1.342(16) . ?
F8 C19 1.260(15) . ?
C19 C15 1.383(17) . ?
C15 C12 1.285(14) . ?
C15 F15 1.210(16) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C11 C2 1.474(15) . ?
C2 H2 0.9500 . ?
C4 H4 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
Cl3 Ga1 Cl7 109.95(9) . . ?
Cl4 Ga1 Cl7 109.23(10) . . ?
Cl4 Ga1 Cl3 109.37(11) . . ?
Cl5 Ga1 Cl7 110.78(9) . . ?
Cl5 Ga1 Cl3 109.54(12) . . ?
Cl5 Ga1 Cl4 107.93(11) . . ?
N6 P3 P4 37.61(19) . . ?
C9 P3 P4 129.5(3) . . ?
C9 P3 N6 167.0(3) . . ?
N12 P3 P4 38.9(2) . . ?
N12 P3 N6 76.5(3) . . ?
N12 P3 C9 90.6(3) . . ?
C17 P3 P4 113.4(2) . . ?
C17 P3 N6 95.6(3) . . ?
C17 P3 C9 90.2(3) . . ?
C17 P3 N12 123.4(3) . . ?
C18 P3 P4 114.4(3) . . ?
C18 P3 N6 96.7(3) . . ?
C18 P3 C9 91.2(3) . . ?
C18 P3 N12 121.3(3) . . ?
C18 P3 C17 115.3(3) . . ?
N6 P4 P3 46.4(2) . . ?
N12 P4 P3 40.0(2) . . ?
N12 P4 N6 86.4(3) . . ?
C23 P4 P3 124.6(3) . . ?
C23 P4 N6 116.2(4) . . ?
C23 P4 N12 114.1(3) . . ?
C37 P4 P3 126.6(3) . . ?
C37 P4 N6 117.4(4) . . ?
C37 P4 N12 113.4(3) . . ?
C37 P4 C23 108.2(4) . . ?
P4 N6 P3 96.0(3) . . ?
C13 N6 P3 130.6(5) . . ?
C13 N6 P4 130.6(5) . . ?
N19 C9 P3 175.8(7) . . ?
C69 C10 N12 118.3(7) . . ?
C76 C10 N12 120.0(7) . . ?
C76 C10 C69 121.6(7) . . ?
P4 N12 P3 101.1(3) . . ?
C10 N12 P3 129.9(5) . . ?
C10 N12 P4 128.4(5) . . ?
C14 C13 N6 119.3(7) . . ?
C44 C13 N6 119.9(6) . . ?
C44 C13 C14 120.8(7) . . ?
H14 C14 C13 121.6(5) . . ?
C27 C14 C13 116.7(8) . . ?
C27 C14 H14 121.6(5) . . ?
C36 C17 P3 119.9(6) . . ?
C40 C17 P3 121.9(6) . . ?
C40 C17 C36 118.2(7) . . ?
C20 C18 P3 118.4(6) . . ?
C51 C18 P3 120.5(6) . . ?
C51 C18 C20 121.0(7) . . ?
H20 C20 C18 120.0(5) . . ?
C60 C20 C18 120.0(8) . . ?
C60 C20 H20 120.0(5) . . ?
C43 C23 P4 119.3(7) . . ?
C48 C23 P4 120.1(6) . . ?
C48 C23 C43 120.6(7) . . ?
H27 C27 C14 118.4(5) . . ?
C53 C27 C14 123.2(8) . . ?
C53 C27 H27 118.4(5) . . ?
C43 C30 H30 118.5(6) . . ?
C65 C30 H30 118.5(6) . . ?
C65 C30 C43 123.1(9) . . ?
C62 C31 H31 119.4(6) . . ?
C88 C31 H31 119.4(6) . . ?
C88 C31 C62 121.2(10) . . ?
C60 C34 H34 119.9(5) . . ?
C99 C34 H34 119.9(5) . . ?
C99 C34 C60 120.2(8) . . ?
H36 C36 C17 119.4(5) . . ?
C63 C36 C17 121.2(8) . . ?
C63 C36 H36 119.4(5) . . ?
C62 C37 P4 120.7(6) . . ?
C72 C37 P4 119.2(6) . . ?
C72 C37 C62 120.0(8) . . ?
H40 C40 C17 119.4(5) . . ?
C73 C40 C17 121.2(8) . . ?
C73 C40 H40 119.4(5) . . ?
C61 C42 H42 120.2(5) . . ?
C76 C42 H42 120.2(6) . . ?
C76 C42 C61 119.5(8) . . ?
C30 C43 C23 116.5(9) . . ?
H43 C43 C23 121.8(5) . . ?
H43 C43 C30 121.8(6) . . ?
H44 C44 C13 119.8(4) . . ?
C64 C44 C13 120.3(8) . . ?
C64 C44 H44 119.8(5) . . ?
H48 C48 C23 120.4(5) . . ?
C56 C48 C23 119.2(8) . . ?
C56 C48 H48 120.4(6) . . ?
H51 C51 C18 120.6(5) . . ?
C99 C51 C18 118.7(8) . . ?
C99 C51 H51 120.6(6) . . ?
H53 C53 C27 120.9(5) . . ?
C64 C53 C27 118.1(8) . . ?
C64 C53 H53 120.9(5) . . ?
H56 C56 C48 120.1(6) . . ?
C65 C56 C48 119.7(9) . . ?
C65 C56 H56 120.1(5) . . ?
C34 C60 C20 119.6(8) . . ?
H60 C60 C20 120.2(5) . . ?
H60 C60 C34 120.2(5) . . ?
H61 C61 C42 119.3(5) . . ?
C83 C61 C42 121.3(8) . . ?
C83 C61 H61 119.3(6) . . ?
C37 C62 C31 118.3(9) . . ?
H62 C62 C31 120.8(6) . . ?
H62 C62 C37 120.8(5) . . ?
H63 C63 C36 120.2(5) . . ?
C94 C63 C36 119.7(9) . . ?
C94 C63 H63 120.2(5) . . ?
C53 C64 C44 120.8(8) . . ?
H64 C64 C44 119.6(5) . . ?
H64 C64 C53 119.6(5) . . ?
C56 C65 C30 120.9(8) . . ?
H65 C65 C30 119.6(6) . . ?
H65 C65 C56 119.6(5) . . ?
H69 C69 C10 120.5(5) . . ?
C83 C69 C10 119.0(8) . . ?
C83 C69 H69 120.5(6) . . ?
C72 C71 H71 119.5(6) . . ?
C88 C71 H71 119.5(6) . . ?
C88 C71 C72 121.0(9) . . ?
C71 C72 C37 119.3(8) . . ?
H72 C72 C37 120.3(5) . . ?
H72 C72 C71 120.3(6) . . ?
H73 C73 C40 120.5(5) . . ?
C94 C73 C40 119.0(9) . . ?
C94 C73 H73 120.5(6) . . ?
C42 C76 C10 119.4(8) . . ?
H76 C76 C10 120.3(5) . . ?
H76 C76 C42 120.3(6) . . ?
C69 C83 C61 119.2(9) . . ?
H83 C83 C61 120.4(6) . . ?
H83 C83 C69 120.4(6) . . ?
C71 C88 C31 120.2(10) . . ?
H88 C88 C31 119.9(6) . . ?
H88 C88 C71 119.9(6) . . ?
C73 C94 C63 120.6(9) . . ?
H94 C94 C63 119.7(5) . . ?
H94 C94 C73 119.7(6) . . ?
C51 C99 C34 120.4(9) . . ?
H99 C99 C34 119.8(5) . . ?
H99 C99 C51 119.8(6) . . ?
Cl6 Ga3 Cl1 109.34(10) . . ?
Cl8 Ga3 Cl1 110.69(9) . . ?
Cl8 Ga3 Cl6 110.88(11) . . ?
Cl2 Ga3 Cl1 108.52(8) . . ?
Cl2 Ga3 Cl6 109.93(12) . . ?
Cl2 Ga3 Cl8 107.43(12) . . ?
N11 P5 P6 37.50(19) . . ?
N15 P5 P6 39.1(2) . . ?
N15 P5 N11 76.6(3) . . ?
C21 P5 P6 129.9(2) . . ?
C21 P5 N11 167.3(3) . . ?
C21 P5 N15 90.8(3) . . ?
C26 P5 P6 112.8(3) . . ?
C26 P5 N11 95.9(3) . . ?
C26 P5 N15 120.3(3) . . ?
C26 P5 C21 91.6(3) . . ?
C35 P5 P6 113.7(2) . . ?
C35 P5 N11 94.9(3) . . ?
C35 P5 N15 124.3(3) . . ?
C35 P5 C21 91.1(3) . . ?
C35 P5 C26 115.3(4) . . ?
N11 P6 P5 46.5(2) . . ?
N15 P6 P5 40.1(2) . . ?
N15 P6 N11 86.6(3) . . ?
C32 P6 P5 124.6(3) . . ?
C32 P6 N11 116.8(4) . . ?
C32 P6 N15 113.0(3) . . ?
C66 P6 P5 125.5(3) . . ?
C66 P6 N11 115.6(3) . . ?
C66 P6 N15 113.9(3) . . ?
C66 P6 C32 109.4(4) . . ?
P6 N11 P5 96.0(3) . . ?
C41 N11 P5 133.5(5) . . ?
C41 N11 P6 129.1(5) . . ?
P6 N15 P5 100.8(3) . . ?
C33 N15 P5 131.4(5) . . ?
C33 N15 P6 127.8(5) . . ?
C26 C16 H16 120.6(4) . . ?
C38 C16 H16 120.6(5) . . ?
C38 C16 C26 118.7(7) . . ?
N24 C21 P5 173.6(7) . . ?
C50 C22 H22 120.4(5) . . ?
C78 C22 H22 120.4(5) . . ?
C78 C22 C50 119.1(8) . . ?
C16 C26 P5 119.6(6) . . ?
C52 C26 P5 119.4(6) . . ?
C52 C26 C16 120.7(7) . . ?
C47 C28 H28 119.3(6) . . ?
C82 C28 H28 119.3(6) . . ?
C82 C28 C47 121.3(10) . . ?
C41 C29 H29 120.4(5) . . ?
C46 C29 H29 120.4(5) . . ?
C46 C29 C41 119.1(8) . . ?
C47 C32 P6 118.3(7) . . ?
C87 C32 P6 120.7(6) . . ?
C87 C32 C47 121.1(7) . . ?
C50 C33 N15 119.4(7) . . ?
C77 C33 N15 119.1(7) . . ?
C77 C33 C50 121.4(7) . . ?
C39 C35 P5 120.8(6) . . ?
C58 C35 P5 120.7(6) . . ?
C58 C35 C39 118.4(7) . . ?
H38 C38 C16 119.4(5) . . ?
C49 C38 C16 121.1(7) . . ?
C49 C38 H38 119.4(5) . . ?
H39 C39 C35 120.3(5) . . ?
C70 C39 C35 119.3(7) . . ?
C70 C39 H39 120.3(5) . . ?
C29 C41 N11 121.1(7) . . ?
C67 C41 N11 118.6(7) . . ?
C67 C41 C29 120.3(7) . . ?
C46 C45 H45 120.4(5) . . ?
C97 C45 H45 120.4(5) . . ?
C97 C45 C46 119.3(8) . . ?
C45 C46 C29 121.6(8) . . ?
H46 C46 C29 119.2(5) . . ?
H46 C46 C45 119.2(5) . . ?
C32 C47 C28 117.3(9) . . ?
H47 C47 C28 121.4(6) . . ?
H47 C47 C32 121.4(5) . . ?
H49 C49 C38 120.2(5) . . ?
C74 C49 C38 119.6(8) . . ?
C74 C49 H49 120.2(5) . . ?
C33 C50 C22 119.6(8) . . ?
H50 C50 C22 120.2(5) . . ?
H50 C50 C33 120.2(5) . . ?
H52 C52 C26 121.2(5) . . ?
C74 C52 C26 117.7(7) . . ?
C74 C52 H52 121.2(5) . . ?
C66 C54 H54 120.0(5) . . ?
C120 C54 H54 120.0(6) . . ?
C120 C54 C66 120.1(8) . . ?
C58 C55 H55 120.6(5) . . ?
C95 C55 H55 120.6(5) . . ?
C95 C55 C58 118.8(9) . . ?
C55 C58 C35 121.5(8) . . ?
H58 C58 C35 119.3(4) . . ?
H58 C58 C55 119.3(5) . . ?
C54 C66 P6 120.7(6) . . ?
C129 C66 P6 121.0(6) . . ?
C129 C66 C54 118.3(8) . . ?
H67 C67 C41 120.1(5) . . ?
C97 C67 C41 119.9(8) . . ?
C97 C67 H67 120.1(5) . . ?
H70 C70 C39 119.7(5) . . ?
C95 C70 C39 120.7(8) . . ?
C95 C70 H70 119.7(5) . . ?
C52 C74 C49 122.0(8) . . ?
H74 C74 C49 119.0(5) . . ?
H74 C74 C52 119.0(5) . . ?
H77 C77 C33 121.2(5) . . ?
C1 C77 C33 117.7(8) . . ?
C1 C77 H77 121.2(6) . . ?
H78 C78 C22 119.8(5) . . ?
C1 C78 C22 120.5(8) . . ?
C1 C78 H78 119.8(5) . . ?
C120 C81 H81 118.4(6) . . ?
C134 C81 H81 118.4(6) . . ?
C134 C81 C120 123.2(9) . . ?
H82 C82 C28 119.4(6) . . ?
C90 C82 C28 121.2(9) . . ?
C90 C82 H82 119.4(6) . . ?
H87 C87 C32 119.9(5) . . ?
C90 C87 C32 120.2(9) . . ?
C90 C87 H87 119.9(7) . . ?
C87 C90 C82 118.8(10) . . ?
H90 C90 C82 120.6(6) . . ?
H90 C90 C87 120.6(7) . . ?
C70 C95 C55 121.2(8) . . ?
H95 C95 C55 119.4(5) . . ?
H95 C95 C70 119.4(5) . . ?
C67 C97 C45 119.8(8) . . ?
H97 C97 C45 120.1(5) . . ?
H97 C97 C67 120.1(5) . . ?
C81 C120 C54 118.6(9) . . ?
H120 C120 C54 120.7(6) . . ?
H120 C120 C81 120.7(6) . . ?
H129 C129 C66 120.3(5) . . ?
C134 C129 C66 119.5(8) . . ?
C134 C129 H129 120.3(6) . . ?
C129 C134 C81 120.4(9) . . ?
H134 C134 C81 119.8(6) . . ?
H134 C134 C129 119.8(6) . . ?
C78 C1 C77 121.5(9) . . ?
H1 C1 C77 119.2(6) . . ?
H1 C1 C78 119.2(5) . . ?
C12 C8 H8 122.1(7) . . ?
C4 C8 H8 122.1(9) . . ?
C4 C8 C12 115.9(12) . . ?
C4 C24 C19 124.7(15) . . ?
F17 C24 C19 101.4(15) . . ?
F17 C24 C4 133.9(18) . . ?
C6 C5 H5 124.5(7) . . ?
C11 C5 H5 124.5(7) . . ?
C11 C5 C6 111.1(11) . . ?
C5 C6 F1 118.3(12) . . ?
C3 C6 F1 113.7(12) . . ?
C3 C6 C5 126.9(13) . . ?
C3 C7 H7 121.6(8) . . ?
C2 C7 H7 121.6(8) . . ?
C2 C7 C3 116.9(13) . . ?
F8 C19 C24 124.7(14) . . ?
C15 C19 C24 117.5(13) . . ?
C15 C19 F8 117.5(14) . . ?
C12 C15 C19 119.8(14) . . ?
F15 C15 C19 118.6(13) . . ?
F15 C15 C12 121.4(12) . . ?
C15 C12 C8 120.6(12) . . ?
H12 C12 C8 119.7(7) . . ?
H12 C12 C15 119.7(8) . . ?
H11 C11 C5 119.7(7) . . ?
C2 C11 C5 120.6(11) . . ?
C2 C11 H11 119.7(7) . . ?
C6 C3 F2 118.4(11) . . ?
C7 C3 F2 117.8(11) . . ?
C7 C3 C6 123.8(13) . . ?
C11 C2 C7 120.4(12) . . ?
H2 C2 C7 119.8(8) . . ?
H2 C2 C11 119.8(7) . . ?
C24 C4 C8 121.1(16) . . ?
H4 C4 C8 119.4(9) . . ?
H4 C4 C24 119.4(10) . . ?

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
P3 P4 N6 C13 162.1(4) . . . . ?
P3 P4 N12 C10 171.9(4) . . . . ?
P3 N6 P4 N12 1.3(3) . . . . ?
P3 N6 P4 C23 -113.8(4) . . . . ?
P3 N6 P4 C37 115.8(3) . . . . ?
P3 N6 C13 C14 -88.3(7) . . . . ?
P3 N6 C13 C44 89.8(7) . . . . ?
P3 N12 P4 N6 -1.4(3) . . . . ?
P3 N12 P4 C23 115.8(4) . . . . ?
P3 N12 P4 C37 -119.8(4) . . . . ?
P3 N12 C10 C69 -110.7(7) . . . . ?
P3 N12 C10 C76 70.6(7) . . . . ?
P3 C17 C36 C63 178.5(7) . . . . ?
P3 C17 C40 C73 179.5(6) . . . . ?
P3 C18 C20 C60 -177.4(7) . . . . ?
P3 C18 C51 C99 175.7(8) . . . . ?
P4 N6 C13 C14 115.5(7) . . . . ?
P4 N6 C13 C44 -66.4(7) . . . . ?
P4 N12 C10 C69 79.8(7) . . . . ?
P4 N12 C10 C76 -99.0(7) . . . . ?
P4 C23 C43 C30 175.7(7) . . . . ?
P4 C23 C48 C56 -176.9(6) . . . . ?
P4 C37 C62 C31 -176.9(7) . . . . ?
P4 C37 C72 C71 175.2(7) . . . . ?
N6 C13 C14 C27 177.6(7) . . . . ?
N6 C13 C44 C64 -178.0(8) . . . . ?
C10 C69 C83 C61 -1.5(10) . . . . ?
C10 C76 C42 C61 -1.6(9) . . . . ?
C13 C14 C27 C53 0.2(9) . . . . ?
C13 C44 C64 C53 0.7(10) . . . . ?
C14 C27 C53 C64 0.4(10) . . . . ?
C17 C36 C63 C94 1.7(10) . . . . ?
C17 C40 C73 C94 2.4(9) . . . . ?
C18 C20 C60 C34 1.0(10) . . . . ?
C18 C51 C99 C34 2.2(11) . . . . ?
C20 C60 C34 C99 0.3(11) . . . . ?
C23 C43 C30 C65 3.3(9) . . . . ?
C23 C48 C56 C65 -0.7(9) . . . . ?
C27 C53 C64 C44 -0.9(11) . . . . ?
C30 C65 C56 C48 1.4(10) . . . . ?
C31 C62 C37 C72 -1.2(10) . . . . ?
C31 C88 C71 C72 -2.0(11) . . . . ?
C36 C63 C94 C73 -1.9(12) . . . . ?
C37 C72 C71 C88 2.2(10) . . . . ?
C40 C73 C94 C63 -0.0(10) . . . . ?
C42 C61 C83 C69 1.5(11) . . . . ?
P5 P6 N11 C41 167.8(4) . . . . ?
P5 P6 N15 C33 177.4(4) . . . . ?
P5 N11 P6 N15 0.6(3) . . . . ?
P5 N11 P6 C32 -113.5(4) . . . . ?
P5 N11 P6 C66 115.6(3) . . . . ?
P5 N11 C41 C29 -79.3(7) . . . . ?
P5 N11 C41 C67 99.3(7) . . . . ?
P5 N15 P6 N11 -0.7(3) . . . . ?
P5 N15 P6 C32 117.0(4) . . . . ?
P5 N15 P6 C66 -117.3(3) . . . . ?
P5 N15 C33 C50 82.3(7) . . . . ?
P5 N15 C33 C77 -101.6(8) . . . . ?
P5 C26 C16 C38 -175.5(7) . . . . ?
P5 C26 C52 C74 172.0(7) . . . . ?
P5 C35 C39 C70 179.7(6) . . . . ?
P5 C35 C58 C55 178.6(7) . . . . ?
P6 N11 C41 C29 117.5(7) . . . . ?
P6 N11 C41 C67 -63.9(7) . . . . ?
P6 N15 C33 C50 -94.2(7) . . . . ?
P6 N15 C33 C77 81.9(7) . . . . ?
P6 C32 C47 C28 175.4(7) . . . . ?
P6 C32 C87 C90 -178.1(7) . . . . ?
P6 C66 C54 C120 174.9(7) . . . . ?
P6 C66 C129 C134 -177.0(7) . . . . ?
N11 C41 C29 C46 178.3(8) . . . . ?
N11 C41 C67 C97 -179.2(8) . . . . ?
N15 C33 C50 C22 178.8(7) . . . . ?
N15 C33 C77 C1 -178.2(8) . . . . ?
C16 C26 C52 C74 -2.0(9) . . . . ?
C16 C38 C49 C74 -0.6(11) . . . . ?
C22 C50 C33 C77 2.8(10) . . . . ?
C22 C78 C1 C77 -4.0(12) . . . . ?
C26 C52 C74 C49 4.4(10) . . . . ?
C28 C47 C32 C87 -2.5(10) . . . . ?
C28 C82 C90 C87 -2.9(12) . . . . ?
C29 C41 C67 C97 -0.6(10) . . . . ?
C29 C46 C45 C97 -0.2(11) . . . . ?
C32 C87 C90 C82 2.9(10) . . . . ?
C33 C77 C1 C78 2.7(11) . . . . ?
C35 C39 C70 C95 3.4(9) . . . . ?
C35 C58 C55 C95 -0.0(10) . . . . ?
C38 C49 C74 C52 -3.2(11) . . . . ?
C39 C70 C95 C55 -2.6(10) . . . . ?
C41 C67 C97 C45 1.1(10) . . . . ?
C54 C66 C129 C134 -0.3(9) . . . . ?
C54 C120 C81 C134 -1.9(11) . . . . ?
C66 C129 C134 C81 1.3(10) . . . . ?
F1 C6 C5 C11 -170.8(12) . . . . ?
F1 C6 C3 F2 -5.6(14) . . . . ?
F1 C6 C3 C7 172.4(11) . . . . ?
F2 C3 C6 C5 -173.3(10) . . . . ?
F2 C3 C7 C2 173.1(11) . . . . ?
C8 C12 C15 C19 2.9(14) . . . . ?
C8 C12 C15 F15 -173.0(13) . . . . ?
C8 C4 C24 C19 -5.7(18) . . . . ?
C8 C4 C24 F17 171.2(14) . . . . ?
C24 C19 C15 C12 0.5(16) . . . . ?
C24 C19 C15 F15 176.5(14) . . . . ?
C5 C6 C3 C7 4.6(18) . . . . ?
C5 C11 C2 C7 -4.3(14) . . . . ?
C6 C3 C7 C2 -4.9(15) . . . . ?
F8 C19 C15 C12 -173.8(13) . . . . ?
F8 C19 C15 F15 2.2(17) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
