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

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

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1429021'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C39 H51 Cl3 N2 P2), C6 H14, C4 H10 O'
_chemical_formula_sum            'C44 H63 Cl3 N2 O0.50 P2'
_chemical_formula_weight         796.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.4838(3)
_cell_length_b                   17.6558(2)
_cell_length_c                   21.9216(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.2690(10)
_cell_angle_gamma                90.00
_cell_volume                     9368.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    900
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      75
_cell_measurement_theta_min      1
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 Corrections were done with the SADABS program, utilizing the none merged
 raw data obtained from the integration process. Integration and final cell
 refinement were done with SAINT.

 SADABS reports ratio of Tmin/Tmax =  0.480595
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26436
_diffrn_reflns_theta_full        68.02
_diffrn_reflns_theta_max         68.02
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 80
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  'goebel mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'rotating anode'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7039
_reflns_number_total             8324
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT (Bruker AXS, 2000)'
_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2000)'
_computing_molecular_graphics    
;
ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565
;
_computing_publication_material  ?
_computing_structure_refinement  
;
SHELXL-97, G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_structure_solution    
;
SHELXS-97 , G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8324
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1060P)²+7.0265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1655
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C101(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C102(0.5) H10D(0.5)
 H10E(0.5) C103(0.5) H10F(0.5) H10G(0.5) C104(0.5) H10H(0.5) H10I(0.5)
 C105(0.5) H10J(0.5) H10K(0.5) C106(0.5) H10L(0.5) H10M(0.5) H10N(0.5)
 C201(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C202(0.5) H20D(0.5) H20E(0.5)
 O203(0.5) C204(0.5) H20F(0.5) H20G(0.5) C205(0.5) H20H(0.5) H20I(0.5) H20J(0.5)
 Fixed Uiso: H3(0.059) H4(0.062) H5(0.055) H7(0.059) H8A(0.108) H8B(0.108)
 H8C(0.108) H9A(0.133) H9B(0.133) H9C(0.133) H10(0.048) H11A(0.079) H11B(0.079)
 H11C(0.079) H12A(0.069) H12B(0.069) H12C(0.069) H18(0.048) H19(0.052)
 H20(0.049) H22(0.049) H23A(0.086) H23B(0.086) H23C(0.086) H24A(0.085)
 H24B(0.085) H24C(0.085) H25(0.056) H26A(0.091) H26B(0.091) H26C(0.091)
 H27A(0.111) H27B(0.111) H27C(0.111) H30(0.043) H31(0.048) H32(0.049)
 H34(0.041) H35A(0.067) H35B(0.067) H35C(0.067) H36A(0.07) H36B(0.07)
 H36C(0.07) H37(0.05) H38A(0.081) H38B(0.081) H38C(0.081) H39A(0.083)
 H39B(0.083) H39C(0.083) H10A(0.326) H10B(0.326) H10C(0.326) H10D(0.249)
 H10E(0.249) H10F(0.265) H10G(0.265) H10H(0.219) H10I(0.219) H10J(0.263)
 H10K(0.263) H10L(0.309) H10M(0.309) H10N(0.309) H20A(0.198) H20B(0.198)
 H20C(0.198) H20D(0.131) H20E(0.131) H20F(0.173) H20G(0.173) H20H(0.19)
 H20I(0.19) H20J(0.19)
 Fixed X: H3(0.3462) H4(0.308) H5(0.2217) H7(0.2915) H8A(0.2528) H8B(0.3102)
 H8C(0.3063) H9A(0.3894) H9B(0.3854) H9C(0.3788) H10(0.1321) H11A(0.178)
 H11B(0.1203) H11C(0.1764) H12A(0.1291) H12B(0.0763) H12C(0.1052) H18(0.3577)
 H19(0.3197) H20(0.2251) H22(0.2803) H23A(0.3173) H23B(0.3548) H23C(0.3737)
 H24A(0.3763) H24B(0.3666) H24C(0.3261) H25(0.1243) H26A(0.1361) H26B(0.0846)
 H26C(0.1425) H27A(0.1376) H27B(0.0816) H27C(0.1339) H30(-0.0098) H31(0.0254)
 H32(0.1116) H34(0.0595) H35A(0.059) H35B(0.0138) H35C(-0.0047) H36A(-0.0501)
 H36B(-0.0343) H36C(-0.0166) H37(0.2026) H38A(0.1492) H38B(0.2126) H38C(0.1664)
 H39A(0.2106) H39B(0.2612) H39C(0.2346) H10A(0.01) H10B(0.031) H10C(-0.0337)
 H10D(0.0394) H10E(-0.0274) H10F(-0.0302) H10G(0.0343) H10H(0.0558) H10I(-
 0.0091) H10J(0.0593) H10K(-0.003) H10L(-0.0382) H10M(0.0031) H10N(0.0228)
 H20A(0.4927) H20B(0.4981) H20C(0.4423) H20D(0.546) H20E(0.4979) H20F(0.4925)
 H20G(0.5488) H20H(0.4538) H20I(0.4981) H20J(0.516)
 Fixed Y: H3(0.1129) H4(0.2301) H5(0.2614) H7(-0.0262) H8A(-0.0666) H8B(-0.11)
 H8C(-0.0408) H9A(0.0157) H9B(-0.0503) H9C(0.0363) H10(0.1451) H11A(0.2353)
 H11B(0.2704) H11C(0.2954) H12A(0.2521) H12B(0.2294) H12C(0.1676) H18(0.099)
 H19(0.2072) H20(0.2215) H22(-0.0625) H23A(0.0172) H23B(-0.0563) H23C(0.0235)
 H24A(-0.0284) H24B(-0.1085) H24C(-0.0814) H25(0.084) H26A(0.0896) H26B(0.1411)
 H26C(0.1797) H27A(0.2449) H27B(0.2007) H27C(0.1932) H30(-0.084) H31(-0.1799)
 H32(-0.2314) H34(-0.0009) H35A(0.0758) H35B(0.1027) H35C(0.0549) H36A(-0.0425)
 H36B(0.0006) H36C(-0.086) H37(-0.176) H38A(-0.2898) H38B(-0.3063) H38C(-
 0.3131) H39A(-0.2167) H39B(-0.2207) H39C(-0.1406) H10A(-0.4142) H10B(-0.4973)
 H10C(-0.4789) H10D(-0.4538) H10E(-0.4523) H10F(-0.333) H10G(-0.3361) H10H(-
 0.2911) H10I(-0.28) H10J(-0.4013) H10K(-0.4238) H10L(-0.3327) H10M(-0.3852)
 H10N(-0.3034) H20A(0.0749) H20B(0.1495) H20C(0.1333) H20D(0.1649) H20E(0.2261)
 H20F(0.2432) H20G(0.1952) H20H(0.1303) H20I(0.1757) H20J(0.1001)
 Fixed Z: H3(0.1215) H4(0.0771) H5(0.0643) H7(0.1875) H8A(0.0734) H8B(0.117)
 H8C(0.0678) H9A(0.18) H9B(0.2275) H9C(0.2439) H10(0.0988) H11A(0.1854)
 H11B(0.1295) H11C(0.1298) H12A(-0.0016) H12B(0.0072) H12C(-0.0185) H18(0.4701)
 H19(0.4892) H20(0.4407) H22(0.3698) H23A(0.3148) H23B(0.3472) H23C(0.386)
 H24A(0.4981) H24B(0.4598) H24C(0.4892) H25(0.3319) H26A(0.4447) H26B(0.395)
 H26C(0.4458) H27A(0.3379) H27B(0.2891) H27C(0.2759) H30(0.0411) H31(0.0021)
 H32(0.0729) H34(0.2124) H35A(0.1222) H35B(0.1441) H35C(0.0745) H36A(0.1104)
 H36B(0.1816) H36C(0.1826) H37(0.2495) H38A(0.2289) H38B(0.2506) H38C(0.1712)
 H39A(0.1278) H39B(0.2047) H39C(0.1715) H10A(0.0397) H10B(0.0343) H10C(-0.0029)
 H10D(-0.0567) H10E(-0.099) H10F(-0.0573) H10G(-0.0024) H10H(-0.078) H10I(-
 0.1301) H10J(-0.1262) H10K(-0.1444) H10L(-0.2313) H10M(-0.245) H10N(-0.2106)
 H20A(0.1731) H20B(0.1353) H20C(0.139) H20D(0.2566) H20E(0.2213) H20F(0.3345)
 H20G(0.3612) H20H(0.3606) H20I(0.4269) H20J(0.4025)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.22828(11) 0.08904(15) 0.12192(12) 0.0337(5) Uani 1 1 d . . .
C2 C 0.28182(11) 0.07090(17) 0.13209(13) 0.0396(6) Uani 1 1 d . . .
C3 C 0.31036(12) 0.1247(2) 0.11508(14) 0.0492(8) Uani 1 1 d . . .
H3 H 0.3462 0.1129 0.1215 0.059 Uiso 1 1 calc R . .
C4 C 0.28810(13) 0.1946(2) 0.08927(15) 0.0514(8) Uani 1 1 d . . .
H4 H 0.3080 0.2301 0.0771 0.062 Uiso 1 1 calc R . .
C5 C 0.23662(13) 0.21263(18) 0.08118(13) 0.0455(7) Uani 1 1 d . . .
H5 H 0.2217 0.2614 0.0643 0.055 Uiso 1 1 calc R . .
C6 C 0.20580(11) 0.16106(16) 0.09724(12) 0.0358(6) Uani 1 1 d . . .
C7 C 0.30811(12) -0.0058(2) 0.15897(15) 0.0496(7) Uani 1 1 d . . .
H7 H 0.2915 -0.0262 0.1875 0.059 Uiso 1 1 calc R . .
C8 C 0.29300(19) -0.0607(2) 0.0989(2) 0.0718(11) Uani 1 1 d . . .
H8A H 0.2528 -0.0666 0.0734 0.108 Uiso 1 1 calc R . .
H8B H 0.3102 -0.1100 0.1170 0.108 Uiso 1 1 calc R . .
H8C H 0.3063 -0.0408 0.0678 0.108 Uiso 1 1 calc R . .
C9 C 0.37123(15) -0.0006(3) 0.2070(3) 0.0887(15) Uani 1 1 d . . .
H9A H 0.3894 0.0157 0.1800 0.133 Uiso 1 1 calc R . .
H9B H 0.3854 -0.0503 0.2275 0.133 Uiso 1 1 calc R . .
H9C H 0.3788 0.0363 0.2439 0.133 Uiso 1 1 calc R . .
C10 C 0.14998(12) 0.18843(16) 0.08756(14) 0.0404(6) Uani 1 1 d . . .
H10 H 0.1321 0.1451 0.0988 0.048 Uiso 1 1 calc R . .
C11 C 0.15679(15) 0.25321(18) 0.13757(16) 0.0527(8) Uani 1 1 d . . .
H11A H 0.1780 0.2353 0.1854 0.079 Uiso 1 1 calc R . .
H11B H 0.1203 0.2704 0.1295 0.079 Uiso 1 1 calc R . .
H11C H 0.1764 0.2954 0.1298 0.079 Uiso 1 1 calc R . .
C12 C 0.11165(13) 0.21150(18) 0.01174(15) 0.0463(7) Uani 1 1 d . . .
H12A H 0.1291 0.2521 -0.0016 0.069 Uiso 1 1 calc R . .
H12B H 0.0763 0.2294 0.0072 0.069 Uiso 1 1 calc R . .
H12C H 0.1052 0.1676 -0.0185 0.069 Uiso 1 1 calc R . .
C13 C 0.17292(9) -0.00999(13) 0.26679(11) 0.0270(5) Uani 1 1 d . . .
C15 C 0.17257(10) -0.06377(14) 0.36006(12) 0.0295(5) Uani 1 1 d . . .
C14 C 0.14137(10) -0.10692(13) 0.30481(12) 0.0284(5) Uani 1 1 d . . .
C16 C 0.22843(10) 0.05503(14) 0.38024(11) 0.0305(5) Uani 1 1 d . . .
C17 C 0.28506(10) 0.04474(15) 0.40901(12) 0.0331(5) Uani 1 1 d . . .
C18 C 0.31864(12) 0.10359(16) 0.44982(13) 0.0399(6) Uani 1 1 d . . .
H18 H 0.3577 0.0990 0.4701 0.048 Uiso 1 1 calc R . .
C19 C 0.29606(12) 0.16792(16) 0.46104(14) 0.0431(6) Uani 1 1 d . . .
H19 H 0.3197 0.2072 0.4892 0.052 Uiso 1 1 calc R . .
C20 C 0.23982(12) 0.17653(16) 0.43223(14) 0.0412(6) Uani 1 1 d . . .
H20 H 0.2251 0.2215 0.4407 0.049 Uiso 1 1 calc R . .
C21 C 0.20430(11) 0.12011(15) 0.39082(12) 0.0369(6) Uani 1 1 d . . .
C22 C 0.31078(11) -0.02644(17) 0.39801(14) 0.0407(6) Uani 1 1 d . . .
H22 H 0.2803 -0.0625 0.3698 0.049 Uiso 1 1 calc R . .
C23 C 0.34189(15) -0.0089(2) 0.35793(18) 0.0573(8) Uani 1 1 d . . .
H23A H 0.3173 0.0172 0.3148 0.086 Uiso 1 1 calc R . .
H23B H 0.3548 -0.0563 0.3472 0.086 Uiso 1 1 calc R . .
H23C H 0.3737 0.0235 0.3860 0.086 Uiso 1 1 calc R . .
C24 C 0.34835(15) -0.06463(19) 0.46758(17) 0.0569(8) Uani 1 1 d . . .
H24A H 0.3763 -0.0284 0.4981 0.085 Uiso 1 1 calc R . .
H24B H 0.3666 -0.1085 0.4598 0.085 Uiso 1 1 calc R . .
H24C H 0.3261 -0.0814 0.4892 0.085 Uiso 1 1 calc R . .
C25 C 0.14225(12) 0.13019(17) 0.36013(16) 0.0469(7) Uani 1 1 d . . .
H25 H 0.1243 0.0840 0.3319 0.056 Uiso 1 1 calc R . .
C26 C 0.12482(14) 0.1356(2) 0.41644(19) 0.0604(9) Uani 1 1 d . . .
H26A H 0.1361 0.0896 0.4447 0.091 Uiso 1 1 calc R . .
H26B H 0.0846 0.1411 0.3950 0.091 Uiso 1 1 calc R . .
H26C H 0.1425 0.1797 0.4458 0.091 Uiso 1 1 calc R . .
C27 C 0.12202(17) 0.1984(3) 0.3114(2) 0.0743(11) Uani 1 1 d . . .
H27A H 0.1376 0.2449 0.3379 0.111 Uiso 1 1 calc R . .
H27B H 0.0816 0.2007 0.2891 0.111 Uiso 1 1 calc R . .
H27C H 0.1339 0.1932 0.2759 0.111 Uiso 1 1 calc R . .
C28 C 0.10979(9) -0.10374(13) 0.17762(11) 0.0272(5) Uani 1 1 d . . .
C29 C 0.05691(10) -0.07314(14) 0.13724(12) 0.0296(5) Uani 1 1 d . . .
C30 C 0.02602(11) -0.10345(15) 0.07068(12) 0.0356(6) Uani 1 1 d . . .
H30 H -0.0098 -0.0840 0.0411 0.043 Uiso 1 1 calc R . .
C31 C 0.04678(12) -0.16078(16) 0.04765(13) 0.0399(6) Uani 1 1 d . . .
H31 H 0.0254 -0.1799 0.0021 0.048 Uiso 1 1 calc R . .
C32 C 0.09838(12) -0.19112(16) 0.08977(13) 0.0410(6) Uani 1 1 d . . .
H32 H 0.1116 -0.2314 0.0729 0.049 Uiso 1 1 calc R . .
C33 C 0.13147(11) -0.16363(14) 0.15676(12) 0.0339(5) Uani 1 1 d . . .
C34 C 0.03275(10) -0.01121(15) 0.16274(13) 0.0346(6) Uani 1 1 d . . .
H34 H 0.0595 -0.0009 0.2124 0.041 Uiso 1 1 calc R . .
C35 C 0.02447(12) 0.06209(17) 0.12228(16) 0.0449(7) Uani 1 1 d . . .
H35A H 0.0590 0.0758 0.1222 0.067 Uiso 1 1 calc R . .
H35B H 0.0138 0.1027 0.1441 0.067 Uiso 1 1 calc R . .
H35C H -0.0047 0.0549 0.0745 0.067 Uiso 1 1 calc R . .
C36 C -0.02203(12) -0.0371(2) 0.15899(15) 0.0466(7) Uani 1 1 d . . .
H36A H -0.0501 -0.0425 0.1104 0.070 Uiso 1 1 calc R . .
H36B H -0.0343 0.0006 0.1816 0.070 Uiso 1 1 calc R . .
H36C H -0.0166 -0.0860 0.1826 0.070 Uiso 1 1 calc R . .
C37 C 0.18609(12) -0.20185(16) 0.20338(13) 0.0416(6) Uani 1 1 d . . .
H37 H 0.2026 -0.1760 0.2495 0.050 Uiso 1 1 calc R . .
C38 C 0.17784(14) -0.28521(19) 0.21451(16) 0.0542(8) Uani 1 1 d . . .
H38A H 0.1492 -0.2898 0.2289 0.081 Uiso 1 1 calc R . .
H38B H 0.2126 -0.3063 0.2506 0.081 Uiso 1 1 calc R . .
H38C H 0.1664 -0.3131 0.1712 0.081 Uiso 1 1 calc R . .
C39 C 0.22682(14) -0.1943(2) 0.17423(18) 0.0555(8) Uani 1 1 d . . .
H39A H 0.2106 -0.2167 0.1278 0.083 Uiso 1 1 calc R . .
H39B H 0.2612 -0.2207 0.2047 0.083 Uiso 1 1 calc R . .
H39C H 0.2346 -0.1406 0.1715 0.083 Uiso 1 1 calc R . .
N2 N 0.19249(8) -0.00448(11) 0.33722(10) 0.0291(4) Uani 1 1 d . . .
N1 N 0.14207(8) -0.07431(11) 0.24749(9) 0.0261(4) Uani 1 1 d . . .
P1 P 0.19227(3) 0.01029(4) 0.14094(3) 0.03079(17) Uani 1 1 d . . .
P2 P 0.18532(3) 0.06736(4) 0.22221(3) 0.03272(18) Uani 1 1 d . . .
Cl3 Cl 0.18790(3) -0.07422(4) 0.44405(3) 0.04183(19) Uani 1 1 d . . .
Cl2 Cl 0.10326(3) -0.18462(3) 0.29860(3) 0.03726(17) Uani 1 1 d . . .
Cl1 Cl 0.11699(3) 0.01056(4) 0.04345(3) 0.03703(17) Uani 1 1 d . . .
C101 C 0.0030(11) -0.4584(11) 0.0097(11) 0.217(9) Uiso 0.50 1 d PDU A -1
H10A H 0.0100 -0.4142 0.0397 0.326 Uiso 0.50 1 calc PR A -1
H10B H 0.0310 -0.4973 0.0343 0.326 Uiso 0.50 1 calc PR A -1
H10C H -0.0337 -0.4789 -0.0029 0.326 Uiso 0.50 1 calc PR A -1
C102 C 0.0055(10) -0.4348(9) -0.0567(10) 0.208(7) Uiso 0.50 1 d PDU A -1
H10D H 0.0394 -0.4538 -0.0567 0.249 Uiso 0.50 1 calc PR A -1
H10E H -0.0274 -0.4523 -0.0990 0.249 Uiso 0.50 1 calc PR A -1
C103 C 0.0063(10) -0.3511(9) -0.0497(10) 0.221(7) Uiso 0.50 1 d PDU A -1
H10F H -0.0302 -0.3330 -0.0573 0.265 Uiso 0.50 1 calc PR A -1
H10G H 0.0343 -0.3361 -0.0024 0.265 Uiso 0.50 1 calc PR A -1
C104 C 0.0196(8) -0.3171(9) -0.1010(8) 0.182(6) Uiso 0.50 1 d PDU A -1
H10H H 0.0558 -0.2911 -0.0780 0.219 Uiso 0.50 1 calc PR A -1
H10I H -0.0091 -0.2800 -0.1301 0.219 Uiso 0.50 1 calc PR A -1
C105 C 0.0212(10) -0.3819(10) -0.1438(9) 0.219(7) Uiso 0.50 1 d PDU A -1
H10J H 0.0593 -0.4013 -0.1262 0.263 Uiso 0.50 1 calc PR A -1
H10K H -0.0030 -0.4238 -0.1444 0.263 Uiso 0.50 1 calc PR A -1
C106 C 0.0004(10) -0.3480(12) -0.2136(8) 0.206(8) Uiso 0.50 1 d PDU A -1
H10L H -0.0382 -0.3327 -0.2313 0.309 Uiso 0.50 1 calc PR A -1
H10M H 0.0031 -0.3852 -0.2450 0.309 Uiso 0.50 1 calc PR A -1
H10N H 0.0228 -0.3034 -0.2106 0.309 Uiso 0.50 1 calc PR A -1
C201 C 0.4826(6) 0.1285(9) 0.1638(6) 0.132(4) Uiso 0.50 1 d PDU B -1
H20A H 0.4927 0.0749 0.1731 0.198 Uiso 0.50 1 calc PR B -1
H20B H 0.4981 0.1495 0.1353 0.198 Uiso 0.50 1 calc PR B -1
H20C H 0.4423 0.1333 0.1390 0.198 Uiso 0.50 1 calc PR B -1
C202 C 0.5054(6) 0.1715(7) 0.2317(6) 0.109(4) Uiso 0.50 1 d PDU B -1
H20D H 0.5460 0.1649 0.2566 0.131 Uiso 0.50 1 calc PR B -1
H20E H 0.4979 0.2261 0.2213 0.131 Uiso 0.50 1 calc PR B -1
O203 O 0.4843(5) 0.1498(7) 0.2759(5) 0.157(4) Uiso 0.50 1 d PDU B -1
C204 C 0.5082(7) 0.1915(8) 0.3412(7) 0.144(5) Uiso 0.50 1 d PDU B -1
H20F H 0.4925 0.2432 0.3345 0.173 Uiso 0.50 1 calc PR B -1
H20G H 0.5488 0.1952 0.3612 0.173 Uiso 0.50 1 calc PR B -1
C205 C 0.4927(6) 0.1454(8) 0.3867(6) 0.127(4) Uiso 0.50 1 d PDU B -1
H20H H 0.4538 0.1303 0.3606 0.190 Uiso 0.50 1 calc PR B -1
H20I H 0.4981 0.1757 0.4269 0.190 Uiso 0.50 1 calc PR B -1
H20J H 0.5160 0.1001 0.4025 0.190 Uiso 0.50 1 calc PR B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.417(4) . ?
C1 C6 1.405(4) . ?
C1 P1 1.865(3) . ?
C2 C3 1.391(4) . ?
C2 C7 1.516(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(4) . ?
C6 C10 1.525(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.526(5) . ?
C7 C9 1.548(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.533(4) . ?
C10 C12 1.543(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.377(3) . ?
C13 N1 1.359(3) . ?
C13 P2 1.803(2) . ?
C15 C14 1.341(3) . ?
C15 N2 1.380(3) . ?
C15 Cl3 1.693(2) . ?
C14 N1 1.391(3) . ?
C14 Cl2 1.692(2) . ?
C16 C17 1.387(4) . ?
C16 C21 1.400(4) . ?
C16 N2 1.445(3) . ?
C17 C18 1.396(4) . ?
C17 C22 1.516(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 C25 1.518(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.520(4) . ?
C22 C24 1.535(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.524(4) . ?
C25 C27 1.529(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.403(3) . ?
C28 C33 1.393(3) . ?
C28 N1 1.455(3) . ?
C29 C30 1.401(3) . ?
C29 C34 1.517(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(3) . ?
C33 C37 1.516(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.524(4) . ?
C34 C36 1.538(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.526(4) . ?
C37 C39 1.535(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
P1 P2 2.1327(9) . ?
P1 Cl1 2.1586(8) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.547(10) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 C103 1.485(10) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 C104 1.466(9) . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C104 C105 1.494(10) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C105 C106 1.483(10) . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C202 1.518(9) . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 O203 1.399(8) . ?
O203 C204 1.459(9) . ?
C204 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 C205 1.499(9) . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C205 H20J 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
C2 C1 P1 114.7(2) . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 P1 125.3(2) . . ?
C1 C2 C7 122.1(2) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C7 119.3(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C10 124.8(2) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C10 116.6(3) . . ?
C2 C7 H7 107.0 . . ?
C2 C7 C8 110.3(3) . . ?
C2 C7 C9 112.7(3) . . ?
C8 C7 H7 107.0 . . ?
C8 C7 C9 112.6(3) . . ?
C9 C7 H7 107.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C11 111.3(2) . . ?
C6 C10 C12 111.2(2) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 111.3(2) . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 P2 118.71(17) . . ?
N1 C13 N2 105.24(19) . . ?
N1 C13 P2 135.57(17) . . ?
C14 C15 N2 107.3(2) . . ?
C14 C15 Cl3 130.05(19) . . ?
N2 C15 Cl3 122.67(18) . . ?
C15 C14 N1 107.7(2) . . ?
C15 C14 Cl2 129.78(19) . . ?
N1 C14 Cl2 122.41(17) . . ?
C17 C16 C21 123.4(2) . . ?
C17 C16 N2 118.3(2) . . ?
C21 C16 N2 118.3(2) . . ?
C16 C17 C18 116.9(2) . . ?
C16 C17 C22 122.9(2) . . ?
C18 C17 C22 120.1(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C25 122.9(2) . . ?
C20 C21 C16 117.1(3) . . ?
C20 C21 C25 120.0(3) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 110.8(2) . . ?
C17 C22 C24 110.6(2) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 111.5(3) . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.4 . . ?
C21 C25 C26 111.5(3) . . ?
C21 C25 C27 111.2(3) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 111.5(3) . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N1 117.4(2) . . ?
C33 C28 C29 124.2(2) . . ?
C33 C28 N1 118.3(2) . . ?
C28 C29 C34 123.3(2) . . ?
C30 C29 C28 116.5(2) . . ?
C30 C29 C34 120.3(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(2) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 116.2(2) . . ?
C28 C33 C37 123.9(2) . . ?
C32 C33 C37 119.8(2) . . ?
C29 C34 H34 108.0 . . ?
C29 C34 C35 111.6(2) . . ?
C29 C34 C36 110.7(2) . . ?
C35 C34 H34 108.0 . . ?
C35 C34 C36 110.4(2) . . ?
C36 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 108.0 . . ?
C33 C37 C38 111.2(3) . . ?
C33 C37 C39 111.4(2) . . ?
C38 C37 H37 108.0 . . ?
C38 C37 C39 110.1(2) . . ?
C39 C37 H37 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C13 N2 C15 109.98(19) . . ?
C13 N2 C16 124.52(19) . . ?
C15 N2 C16 125.50(19) . . ?
C13 N1 C14 109.77(18) . . ?
C13 N1 C28 127.27(19) . . ?
C14 N1 C28 122.75(19) . . ?
C1 P1 P2 95.83(8) . . ?
C1 P1 Cl1 97.95(8) . . ?
P2 P1 Cl1 113.77(4) . . ?
C13 P2 P1 102.10(8) . . ?
C101 C102 H10D 111.7 . . ?
C101 C102 H10E 111.7 . . ?
H10D C102 H10E 109.5 . . ?
C103 C102 C101 100.2(11) . . ?
C103 C102 H10D 111.7 . . ?
C103 C102 H10E 111.7 . . ?
C102 C103 H10F 109.9 . . ?
C102 C103 H10G 109.9 . . ?
H10F C103 H10G 108.3 . . ?
C104 C103 C102 109.0(11) . . ?
C104 C103 H10F 109.9 . . ?
C104 C103 H10G 109.9 . . ?
C103 C104 H10H 110.7 . . ?
C103 C104 H10I 110.7 . . ?
C103 C104 C105 105.1(10) . . ?
H10H C104 H10I 108.8 . . ?
C105 C104 H10H 110.7 . . ?
C105 C104 H10I 110.7 . . ?
C104 C105 H10J 111.1 . . ?
C104 C105 H10K 111.1 . . ?
H10J C105 H10K 109.1 . . ?
C106 C105 C104 103.1(12) . . ?
C106 C105 H10J 111.1 . . ?
C106 C105 H10K 111.1 . . ?
C201 C202 H20D 108.4 . . ?
C201 C202 H20E 108.4 . . ?
H20D C202 H20E 107.5 . . ?
O203 C202 C201 115.4(10) . . ?
O203 C202 H20D 108.4 . . ?
O203 C202 H20E 108.4 . . ?
C202 O203 C204 113.5(10) . . ?
O203 C204 H20F 111.0 . . ?
O203 C204 H20G 111.0 . . ?
O203 C204 C205 104.0(10) . . ?
H20F C204 H20G 109.0 . . ?
C205 C204 H20F 111.0 . . ?
C205 C204 H20G 111.0 . . ?

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1429022'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H51 Cl2 N2 P2, C6 H5 F, Cl4 Ga'
_chemical_formula_sum            'C45 H56 Cl6 F Ga N2 P2'
_chemical_formula_weight         988.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.7484(6)
_cell_length_b                   13.6179(7)
_cell_length_c                   33.6481(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2500(10)
_cell_angle_gamma                90.00
_cell_volume                     4911.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    900
_cell_measurement_temperature    153(1)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 Corrections were done with the SADABS program, utilizing the none merged
 raw data obtained from the integration process. Integration and final cell
 refinement were done with SAINT.

 SADABS reports ratio of Tmin/Tmax = 0.8777   
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            50535
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.61
_diffrn_ambient_temperature      153(1)
_diffrn_detector_area_resol_mean 80
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9475
_reflns_number_total             12176
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'APEX2(Bruker AXS, 2007)'
_computing_data_collection       'APEX2(Bruker AXS, 2007)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2007 )'
_computing_molecular_graphics    
;
ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565
;
_computing_publication_material  ?
_computing_structure_refinement  
;
SHELXL-97, G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_structure_solution    
;
SHELXS-97 , G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         12176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0594P)²+15.6156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1849
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6(0.05) H7(0.056) H8(0.05) H10(0.052) H11A(0.124) H11B(0.124)
 H11C(0.124) H12A(0.078) H12B(0.078) H12C(0.078) H13(0.048) H14A(0.088)
 H14B(0.088) H14C(0.088) H15A(0.085) H15B(0.085) H15C(0.085) H18(0.045)
 H19(0.049) H20(0.046) H22(0.047) H23A(0.096) H23B(0.096) H23C(0.096)
 H24A(0.08) H24B(0.08) H24C(0.08) H25(0.052) H26A(0.098) H26B(0.098)
 H26C(0.098) H27A(0.1) H27B(0.1) H27C(0.1) H30(0.048) H31(0.051) H32(0.048)
 H34(0.047) H35A(0.069) H35B(0.069) H35C(0.069) H36A(0.086) H36B(0.086)
 H36C(0.086) H37(0.052) H38A(0.162) H38B(0.162) H38C(0.162) H39A(0.142)
 H39B(0.142) H39C(0.142) H41E(0.076) H42(0.094) H43(0.1) H44(0.095) H45(0.087)
 Fixed X: H6(-0.0597) H7(0.117) H8(0.309) H10(-0.0733) H11A(-0.1729) H11B(-
 0.2726) H11C(-0.226) H12A(-0.1526) H12B(-0.2106) H12C(-0.0682) H13(0.3625)
 H14A(0.406) H14B(0.5316) H14C(0.4709) H15A(0.4672) H15B(0.5209) H15C(0.3911)
 H18(-0.0969) H19(0.0759) H20(0.2755) H22(-0.09) H23A(-0.2371) H23B(-0.2726)
 H23C(-0.1555) H24A(-0.1354) H24B(-0.261) H24C(-0.2225) H25(0.3499)
 H26A(0.4651) H26B(0.5252) H26C(0.4131) H27A(0.4015) H27B(0.3462) H27C(0.4861)
 H30(0.2195) H31(0.0224) H32(-0.15) H34(0.2904) H35A(0.3832) H35B(0.4502)
 H35C(0.32) H36A(0.3294) H36B(0.4545) H36C(0.3984) H37(-0.1403) H38A(-0.2667)
 H38B(-0.3175) H38C(-0.1905) H39A(-0.2928) H39B(-0.2054) H39C(-0.3203)
 H41E(0.9187) H42(0.5963) H43(0.58) H44(0.7296) H45(0.8982)
 Fixed Y: H6(1.7136) H7(1.7878) H8(1.7706) H10(1.5926) H11A(1.748)
 H11B(1.6609) H11C(1.7159) H12A(1.5532) H12B(1.501) H12C(1.4816) H13(1.6457)
 H14A(1.5521) H14B(1.5957) H14C(1.6461) H15A(1.8074) H15B(1.762) H15C(1.8201)
 H18(1.7042) H19(1.7467) H20(1.7228) H22(1.5909) H23A(1.7402) H23B(1.6845)
 H23C(1.7573) H24A(1.4935) H24B(1.5232) H24C(1.5787) H25(1.609) H26A(1.6776)
 H26B(1.6058) H26C(1.5681) H27A(1.8067) H27B(1.7697) H27C(1.7424) H30(2.2061)
 H31(2.2626) H32(2.1594) H34(1.9633) H35A(2.0668) H35B(1.9749) H35C(1.9604)
 H36A(2.1144) H36B(2.063) H36C(2.1555) H37(1.9032) H38A(2.072) H38B(1.9622)
 H38C(1.9944) H39A(2.0367) H39B(1.9561) H39C(1.9223) H41E(1.9319) H42(1.83)
 H43(1.9717) H44(2.0937) H45(2.0756)
 Fixed Z: H6(-0.2729) H7(-0.2952) H8(-0.2602) H10(-0.1773) H11A(-0.1863) H11B(-
 0.1919) H11C(-0.2301) H12A(-0.259) H12B(-0.222) H12C(-0.2306) H13(-0.165)
 H14A(-0.2223) H14B(-0.2006) H14C(-0.2405) H15A(-0.2054) H15B(-0.1638) H15C(-
 0.1666) H18(0.0068) H19(0.0479) H20(0.028) H22(-0.0901) H23A(-0.0565) H23B(-
 0.0976) H23C(-0.0938) H24A(-0.0352) H24B(-0.0609) H24C(-0.0199) H25(-0.063)
 H26A(0.0102) H26B(-0.0208) H26C(0.004) H27A(-0.0411) H27B(-0.0839) H27C(-
 0.0683) H30(-0.1366) H31(-0.1253) H32(-0.1338) H34(-0.1708) H35A(-0.1007)
 H35B(-0.1198) H35C(-0.1003) H36A(-0.205) H36B(-0.1866) H36C(-0.1647) H37(-
 0.1611) H38A(-0.1935) H38B(-0.1997) H38C(-0.218) H39A(-0.1208) H39B(-0.0982)
 H39C(-0.128) H41E(0.0554) H42(0.0019) H43(-0.0376) H44(-0.0299) H45(0.0168)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1247(3) 1.6817(3) -0.12517(10) 0.0242(7) Uani 1 1 d . . .
C2 C 0.1591(4) 1.5296(3) -0.14611(11) 0.0293(8) Uani 1 1 d . . .
C3 C 0.1534(4) 1.5256(3) -0.10601(11) 0.0302(8) Uani 1 1 d . . .
C4 C 0.1374(3) 1.6622(3) -0.19829(10) 0.0263(7) Uani 1 1 d . . .
C5 C 0.0215(4) 1.6651(3) -0.21980(11) 0.0321(8) Uani 1 1 d . . .
C6 C 0.0169(5) 1.7110(3) -0.25690(12) 0.0416(10) Uani 1 1 d . . .
H6 H -0.0597 1.7136 -0.2729 0.050 Uiso 1 1 calc R . .
C7 C 0.1230(5) 1.7527(3) -0.27067(12) 0.0463(11) Uani 1 1 d . . .
H7 H 0.1170 1.7878 -0.2952 0.056 Uiso 1 1 calc R . .
C8 C 0.2370(5) 1.7442(3) -0.24940(13) 0.0419(10) Uani 1 1 d . . .
H8 H 0.3090 1.7706 -0.2602 0.050 Uiso 1 1 calc R . .
C9 C 0.2489(4) 1.6973(3) -0.21224(12) 0.0323(8) Uani 1 1 d . . .
C10 C -0.0947(4) 1.6178(4) -0.20491(14) 0.0436(10) Uani 1 1 d . . .
H10 H -0.0733 1.5926 -0.1773 0.052 Uiso 1 1 calc R . .
C11 C -0.2012(5) 1.6924(5) -0.2031(3) 0.082(2) Uani 1 1 d . . .
H11A H -0.1729 1.7480 -0.1863 0.124 Uiso 1 1 calc R . .
H11B H -0.2726 1.6609 -0.1919 0.124 Uiso 1 1 calc R . .
H11C H -0.2260 1.7159 -0.2301 0.124 Uiso 1 1 calc R . .
C12 C -0.1352(5) 1.5305(4) -0.23150(16) 0.0517(12) Uani 1 1 d . . .
H12A H -0.1526 1.5532 -0.2590 0.078 Uiso 1 1 calc R . .
H12B H -0.2106 1.5010 -0.2220 0.078 Uiso 1 1 calc R . .
H12C H -0.0682 1.4816 -0.2306 0.078 Uiso 1 1 calc R . .
C13 C 0.3755(4) 1.6801(3) -0.19065(14) 0.0398(9) Uani 1 1 d . . .
H13 H 0.3625 1.6457 -0.1650 0.048 Uiso 1 1 calc R . .
C14 C 0.4530(5) 1.6124(4) -0.21580(19) 0.0586(14) Uani 1 1 d . . .
H14A H 0.4060 1.5521 -0.2223 0.088 Uiso 1 1 calc R . .
H14B H 0.5316 1.5957 -0.2006 0.088 Uiso 1 1 calc R . .
H14C H 0.4709 1.6461 -0.2405 0.088 Uiso 1 1 calc R . .
C15 C 0.4449(5) 1.7760(4) -0.18073(19) 0.0568(13) Uani 1 1 d . . .
H15A H 0.4672 1.8074 -0.2054 0.085 Uiso 1 1 calc R . .
H15B H 0.5209 1.7620 -0.1638 0.085 Uiso 1 1 calc R . .
H15C H 0.3911 1.8201 -0.1666 0.085 Uiso 1 1 calc R . .
C16 C 0.1169(4) 1.6514(3) -0.05243(10) 0.0275(7) Uani 1 1 d . . .
C17 C -0.0040(4) 1.6579(3) -0.04051(11) 0.0316(8) Uani 1 1 d . . .
C18 C -0.0161(4) 1.6956(3) -0.00230(12) 0.0373(9) Uani 1 1 d . . .
H18 H -0.0969 1.7042 0.0068 0.045 Uiso 1 1 calc R . .
C19 C 0.0866(5) 1.7204(3) 0.02218(12) 0.0407(10) Uani 1 1 d . . .
H19 H 0.0759 1.7467 0.0479 0.049 Uiso 1 1 calc R . .
C20 C 0.2055(4) 1.7078(3) 0.01008(12) 0.0381(9) Uani 1 1 d . . .
H20 H 0.2755 1.7228 0.0280 0.046 Uiso 1 1 calc R . .
C21 C 0.2244(4) 1.6731(3) -0.02817(12) 0.0330(8) Uani 1 1 d . . .
C22 C -0.1190(4) 1.6235(3) -0.06586(13) 0.0393(9) Uani 1 1 d . . .
H22 H -0.0900 1.5909 -0.0901 0.047 Uiso 1 1 calc R . .
C23 C -0.2037(5) 1.7091(5) -0.07968(19) 0.0643(16) Uani 1 1 d . . .
H23A H -0.2371 1.7402 -0.0565 0.096 Uiso 1 1 calc R . .
H23B H -0.2726 1.6845 -0.0976 0.096 Uiso 1 1 calc R . .
H23C H -0.1555 1.7573 -0.0938 0.096 Uiso 1 1 calc R . .
C24 C -0.1909(5) 1.5481(4) -0.04345(16) 0.0533(12) Uani 1 1 d . . .
H24A H -0.1354 1.4935 -0.0352 0.080 Uiso 1 1 calc R . .
H24B H -0.2610 1.5232 -0.0609 0.080 Uiso 1 1 calc R . .
H24C H -0.2225 1.5787 -0.0199 0.080 Uiso 1 1 calc R . .
C25 C 0.3551(4) 1.6606(4) -0.04179(14) 0.0430(10) Uani 1 1 d . . .
H25 H 0.3499 1.6090 -0.0630 0.052 Uiso 1 1 calc R . .
C26 C 0.4477(5) 1.6249(5) -0.0093(2) 0.0657(16) Uani 1 1 d . . .
H26A H 0.4651 1.6776 0.0102 0.098 Uiso 1 1 calc R . .
H26B H 0.5252 1.6058 -0.0208 0.098 Uiso 1 1 calc R . .
H26C H 0.4131 1.5681 0.0040 0.098 Uiso 1 1 calc R . .
C27 C 0.4013(5) 1.7529(5) -0.06041(19) 0.0664(17) Uani 1 1 d . . .
H27A H 0.4015 1.8067 -0.0411 0.100 Uiso 1 1 calc R . .
H27B H 0.3462 1.7697 -0.0839 0.100 Uiso 1 1 calc R . .
H27C H 0.4861 1.7424 -0.0683 0.100 Uiso 1 1 calc R . .
C28 C 0.0657(4) 2.0021(3) -0.15429(11) 0.0286(7) Uani 1 1 d . . .
C29 C 0.1705(4) 2.0651(3) -0.15040(12) 0.0328(8) Uani 1 1 d . . .
C30 C 0.1506(4) 2.1624(3) -0.13962(13) 0.0401(10) Uani 1 1 d . . .
H30 H 0.2195 2.2061 -0.1366 0.048 Uiso 1 1 calc R . .
C31 C 0.0332(5) 2.1964(3) -0.13320(13) 0.0421(10) Uani 1 1 d . . .
H31 H 0.0224 2.2626 -0.1253 0.051 Uiso 1 1 calc R . .
C32 C -0.0694(4) 2.1347(3) -0.13810(13) 0.0404(9) Uani 1 1 d . . .
H32 H -0.1500 2.1594 -0.1338 0.048 Uiso 1 1 calc R . .
C33 C -0.0558(4) 2.0367(3) -0.14925(12) 0.0322(8) Uani 1 1 d . . .
C34 C 0.2996(4) 2.0268(3) -0.15594(13) 0.0390(9) Uani 1 1 d . . .
H34 H 0.2904 1.9633 -0.1708 0.047 Uiso 1 1 calc R . .
C35 C 0.3696(4) 2.0053(4) -0.11554(15) 0.0457(11) Uani 1 1 d . . .
H35A H 0.3832 2.0668 -0.1007 0.069 Uiso 1 1 calc R . .
H35B H 0.4502 1.9749 -0.1198 0.069 Uiso 1 1 calc R . .
H35C H 0.3200 1.9604 -0.1003 0.069 Uiso 1 1 calc R . .
C36 C 0.3776(5) 2.0962(5) -0.18026(16) 0.0573(14) Uani 1 1 d . . .
H36A H 0.3294 2.1144 -0.2050 0.086 Uiso 1 1 calc R . .
H36B H 0.4545 2.0630 -0.1866 0.086 Uiso 1 1 calc R . .
H36C H 0.3984 2.1555 -0.1647 0.086 Uiso 1 1 calc R . .
C37 C -0.1700(4) 1.9720(3) -0.15747(15) 0.0433(10) Uani 1 1 d . . .
H37 H -0.1403 1.9032 -0.1611 0.052 Uiso 1 1 calc R . .
C38 C -0.2425(8) 2.0028(7) -0.1955(3) 0.108(3) Uani 1 1 d . . .
H38A H -0.2667 2.0720 -0.1935 0.162 Uiso 1 1 calc R . .
H38B H -0.3175 1.9622 -0.1997 0.162 Uiso 1 1 calc R . .
H38C H -0.1905 1.9944 -0.2180 0.162 Uiso 1 1 calc R . .
C39 C -0.2547(7) 1.9718(6) -0.1230(3) 0.094(3) Uani 1 1 d . . .
H39A H -0.2928 2.0367 -0.1208 0.142 Uiso 1 1 calc R . .
H39B H -0.2054 1.9561 -0.0982 0.142 Uiso 1 1 calc R . .
H39C H -0.3203 1.9223 -0.1280 0.142 Uiso 1 1 calc R . .
C40 C 0.7586(6) 1.8708(4) 0.03044(18) 0.0585(14) Uani 1 1 d . . .
C41 C 0.8498(6) 1.9409(5) 0.03639(19) 0.0635(15) Uani 1 1 d . . .
H41E H 0.9187 1.9319 0.0554 0.076 Uiso 1 1 calc R . .
C42 C 0.6584(7) 1.8797(5) 0.0044(2) 0.0787(19) Uani 1 1 d . . .
H42 H 0.5963 1.8300 0.0019 0.094 Uiso 1 1 calc R . .
C43 C 0.6488(8) 1.9639(6) -0.0185(2) 0.083(2) Uani 1 1 d . . .
H43 H 0.5800 1.9717 -0.0376 0.100 Uiso 1 1 calc R . .
C44 C 0.7373(8) 2.0360(5) -0.0140(2) 0.079(2) Uani 1 1 d . . .
H44 H 0.7296 2.0937 -0.0299 0.095 Uiso 1 1 calc R . .
C45 C 0.8373(7) 2.0251(5) 0.0135(2) 0.0728(17) Uani 1 1 d . . .
H45 H 0.8982 2.0756 0.0168 0.087 Uiso 1 1 calc R . .
N1 N 0.1415(3) 1.6263(2) -0.15764(9) 0.0254(6) Uani 1 1 d . . .
N2 N 0.1328(3) 1.6199(2) -0.09345(9) 0.0276(6) Uani 1 1 d . . .
F1 F 0.7676(5) 1.7860(3) 0.05198(12) 0.0905(13) Uani 1 1 d . . .
P1 P 0.10030(10) 1.81364(7) -0.11665(3) 0.0282(2) Uani 1 1 d . . .
P2 P 0.08903(10) 1.87513(7) -0.17203(3) 0.0292(2) Uani 1 1 d . . .
Cl1 Cl 0.18427(11) 1.43808(7) -0.17847(3) 0.0416(2) Uani 1 1 d . . .
Cl2 Cl 0.16786(13) 1.42849(8) -0.07499(3) 0.0466(3) Uani 1 1 d . . .
Cl3 Cl 0.49737(14) 1.49493(14) -0.11017(5) 0.0755(5) Uani 1 1 d . . .
Cl4 Cl 0.50622(13) 1.34494(10) -0.19577(3) 0.0509(3) Uani 1 1 d . . .
Cl5 Cl 0.57734(19) 1.24007(12) -0.10017(5) 0.0801(5) Uani 1 1 d . . .
Cl7 Cl 0.78962(13) 1.40565(12) -0.13764(5) 0.0653(4) Uani 1 1 d . . .
Ga1 Ga 0.59071(5) 1.37232(4) -0.136162(14) 0.04011(14) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.351(4) . ?
C1 N2 1.356(4) . ?
C1 P1 1.842(4) . ?
C2 C3 1.356(5) . ?
C2 N1 1.382(5) . ?
C2 Cl1 1.690(4) . ?
C3 N2 1.375(5) . ?
C3 Cl2 1.685(4) . ?
C4 C5 1.394(5) . ?
C4 C9 1.403(5) . ?
C4 N1 1.450(4) . ?
C5 C6 1.393(6) . ?
C5 C10 1.523(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(6) . ?
C9 C13 1.512(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.535(8) . ?
C10 C12 1.531(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.538(6) . ?
C13 C15 1.529(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(5) . ?
C16 C21 1.396(6) . ?
C16 N2 1.467(4) . ?
C17 C18 1.399(6) . ?
C17 C22 1.522(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(5) . ?
C21 C25 1.519(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.529(7) . ?
C22 C24 1.519(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.504(7) . ?
C25 C27 1.506(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.414(5) . ?
C28 C33 1.410(5) . ?
C28 P2 1.853(4) . ?
C29 C30 1.393(6) . ?
C29 C34 1.508(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(6) . ?
C33 C37 1.520(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.532(6) . ?
C34 C36 1.539(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.507(8) . ?
C37 C39 1.526(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.372(9) . ?
C40 C42 1.342(9) . ?
C40 F1 1.363(7) . ?
C41 H41E 0.9500 . ?
C41 C45 1.383(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(10) . ?
C45 H45 0.9500 . ?
P1 P2 2.0384(14) . ?
Cl3 Ga1 2.1654(14) . ?
Cl4 Ga1 2.1717(13) . ?
Cl5 Ga1 2.1809(16) . ?
Cl7 Ga1 2.1898(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.6(3) . . ?
N1 C1 P1 134.4(3) . . ?
N2 C1 P1 118.9(3) . . ?
C3 C2 N1 107.6(3) . . ?
C3 C2 Cl1 129.3(3) . . ?
N1 C2 Cl1 123.2(3) . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 Cl2 129.7(3) . . ?
N2 C3 Cl2 123.5(3) . . ?
C5 C4 C9 124.7(3) . . ?
C5 C4 N1 117.6(3) . . ?
C9 C4 N1 117.6(3) . . ?
C4 C5 C10 122.7(4) . . ?
C6 C5 C4 116.6(4) . . ?
C6 C5 C10 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C13 123.1(4) . . ?
C8 C9 C4 115.4(4) . . ?
C8 C9 C13 121.3(4) . . ?
C5 C10 H10 108.2 . . ?
C5 C10 C11 111.4(5) . . ?
C5 C10 C12 109.9(4) . . ?
C11 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C12 C10 C11 110.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.0 . . ?
C9 C13 C14 109.5(4) . . ?
C9 C13 C15 112.3(4) . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C15 C13 C14 110.9(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.6(3) . . ?
C17 C16 N2 117.8(3) . . ?
C21 C16 N2 117.6(3) . . ?
C16 C17 C18 116.1(4) . . ?
C16 C17 C22 123.8(3) . . ?
C18 C17 C22 120.1(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.1(4) . . ?
C16 C21 C25 122.9(3) . . ?
C20 C21 C25 121.0(4) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 112.1(4) . . ?
C23 C22 H22 107.8 . . ?
C24 C22 C17 110.5(4) . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C23 110.7(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 106.9 . . ?
C26 C25 C21 113.2(4) . . ?
C26 C25 H25 106.9 . . ?
C26 C25 C27 110.6(4) . . ?
C27 C25 C21 111.8(4) . . ?
C27 C25 H25 106.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P2 118.1(3) . . ?
C33 C28 C29 121.6(4) . . ?
C33 C28 P2 120.0(3) . . ?
C28 C29 C34 120.8(4) . . ?
C30 C29 C28 117.7(4) . . ?
C30 C29 C34 121.5(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(4) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C37 121.8(4) . . ?
C32 C33 C28 117.9(4) . . ?
C32 C33 C37 120.2(4) . . ?
C29 C34 H34 107.6 . . ?
C29 C34 C35 110.6(4) . . ?
C29 C34 C36 113.3(4) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C36 109.8(4) . . ?
C36 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 107.8 . . ?
C33 C37 C39 112.5(5) . . ?
C38 C37 C33 110.7(4) . . ?
C38 C37 H37 107.8 . . ?
C38 C37 C39 110.2(6) . . ?
C39 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 124.2(6) . . ?
C42 C40 F1 116.4(6) . . ?
F1 C40 C41 119.3(6) . . ?
C40 C41 H41E 121.4 . . ?
C40 C41 C45 117.1(6) . . ?
C45 C41 H41E 121.4 . . ?
C40 C42 H42 121.2 . . ?
C40 C42 C43 117.5(7) . . ?
C43 C42 H42 121.2 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(7) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(7) . . ?
C45 C44 H44 120.0 . . ?
C41 C45 H45 119.9 . . ?
C44 C45 C41 120.3(6) . . ?
C44 C45 H45 119.9 . . ?
C1 N1 C2 109.2(3) . . ?
C1 N1 C4 125.3(3) . . ?
C2 N1 C4 125.5(3) . . ?
C1 N2 C3 109.8(3) . . ?
C1 N2 C16 123.6(3) . . ?
C3 N2 C16 126.5(3) . . ?
C1 P1 P2 104.96(12) . . ?
C28 P2 P1 95.12(12) . . ?
Cl3 Ga1 Cl4 109.32(5) . . ?
Cl3 Ga1 Cl5 111.16(8) . . ?
Cl3 Ga1 Cl7 109.37(7) . . ?
Cl4 Ga1 Cl5 109.32(6) . . ?
Cl4 Ga1 Cl7 110.90(6) . . ?
Cl5 Ga1 Cl7 106.76(7) . . ?

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
C28 P2 P1 C1 -179.93(17) . . . . ?
N1 C1 P1 P2 4.1(4) . . . . ?
N2 C1 P1 P2 -178.3(3) . . . . ?

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1429023'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C40 H54 Cl3 N2 P2, C6 H3 F2, C F3, O3 S, C6 H4 F2'
_chemical_formula_sum            'C53 H61 Cl3 F7 N2 O3 P2 S'
_chemical_formula_weight         1107.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.2639(2)
_cell_length_b                   12.5384(2)
_cell_length_c                   36.3192(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2620(10)
_cell_angle_gamma                90.00
_cell_volume                     5511.98(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    900
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.8880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 Corrections were done with the SADABS program, utilizing the none merged
 raw data obtained from the integration process. Integration and final cell
 refinement were done with SAINT.

 SADABS reports ratio of Tmin/Tmax = 0.9112  
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            54790
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.14
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 80
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  'HELIOS multilayer optics, Montel mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9459
_reflns_number_total             13138
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'APEX2 Software Suit (v2012.2-0)'
_computing_data_collection       'APEX2 Software Suit (v2012.2-0)'
_computing_data_reduction        'APEX2 Software Suit (v2012.2-0)'
_computing_molecular_graphics    
;
ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565
;
_computing_publication_material  ?
_computing_structure_refinement  
;
SHELXL-97, G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_structure_solution    
;
SHELXS-97 , G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         13138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1055P)²+0.9597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1833
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4A(0.047) H4B(0.047) H4C(0.047) H7(0.047) H8(0.054) H9(0.046)
 H11(0.04) H12A(0.078) H12B(0.078) H12C(0.078) H13A(0.074) H13B(0.074)
 H13C(0.074) H14(0.037) H15A(0.068) H15B(0.068) H15C(0.068) H16A(0.064)
 H16B(0.064) H16C(0.064) H19(0.035) H20(0.039) H21(0.038) H23(0.033)
 H24A(0.062) H24B(0.062) H24C(0.062) H25A(0.053) H25B(0.053) H25C(0.053)
 H26(0.036) H27A(0.065) H27B(0.065) H27C(0.065) H28A(0.059) H28B(0.059)
 H28C(0.059) H31(0.047) H32(0.05) H33(0.044) H35(0.041) H36A(0.092) H36B(0.092)
 H36C(0.092) H37A(0.093) H37B(0.093) H37C(0.093) H38(0.043) H39A(0.081)
 H39B(0.081) H39C(0.081) H40A(0.08) H40B(0.08) H40C(0.08) H44(0.068) H45(0.071)
 H46(0.076) H50(0.081) H51(0.075) H52(0.089) H53(0.097)
 Fixed X: H4A(0.9067) H4B(1.005) H4C(1.0305) H7(1.0988) H8(1.267) H9(1.3239)
 H11(0.9007) H12A(0.9826) H12B(0.8743) H12C(0.9934) H13A(0.8511) H13B(0.7912)
 H13C(0.8982) H14(1.1646) H15A(1.3306) H15B(1.2841) H15C(1.2059) H16A(1.2941)
 H16B(1.3422) H16C(1.3835) H19(0.5086) H20(0.4992) H21(0.6578) H23(0.7505)
 H24A(0.7304) H24B(0.6781) H24C(0.5993) H25A(0.5153) H25B(0.6015) H25C(0.5856)
 H26(0.9328) H27A(0.7916) H27B(0.9216) H27C(0.8391) H28A(0.8945) H28B(0.9507)
 H28C(0.8203) H31(0.6958) H32(0.8043) H33(0.9176) H35(0.6895) H36A(0.7491)
 H36B(0.6313) H36C(0.6387) H37A(0.4982) H37B(0.5428) H37C(0.52) H38(0.9525)
 H39A(1.0872) H39B(1.1281) H39C(1.0907) H40A(0.8545) H40B(0.981) H40C(0.9402)
 H44(0.3532) H45(0.3703) H46(0.5217) H50(0.3335) H51(0.2705) H52(0.3451)
 H53(0.4782)
 Fixed Y: H4A(0.5619) H4B(0.5887) H4C(0.5732) H7(1.1325) H8(1.0951) H9(0.9203)
 H11(0.938) H12A(1.1445) H12B(1.0908) H12C(1.0406) H13A(1.0096) H13B(1.0771)
 H13C(1.1241) H14(0.6872) H15A(0.7533) H15B(0.6345) H15C(0.727) H16A(0.7296)
 H16B(0.6391) H16C(0.7598) H19(0.6778) H20(0.4934) H21(0.3913) H23(0.8358)
 H24A(0.8099) H24B(0.9219) H24C(0.8222) H25A(0.8538) H25B(0.9438) H25C(0.8393)
 H26(0.4886) H27A(0.3285) H27B(0.3387) H27C(0.4275) H28A(0.4032) H28B(0.3209)
 H28C(0.3164) H31(0.4903) H32(0.559) H33(0.7048) H35(0.575) H36A(0.4058)
 H36B(0.3998) H36C(0.3987) H37A(0.5539) H37B(0.6646) H37C(0.5664) H38(0.8453)
 H39A(0.7634) H39B(0.8377) H39C(0.7175) H40A(0.9343) H40B(0.9713) H40C(0.8885)
 H44(0.2357) H45(0.2791) H46(0.2171) H50(0.1687) H51(-0.0009) H52(-0.0945) H53(-
 0.0175)
 Fixed Z: H4A(0.9192) H4B(0.9525) H4C(0.911) H7(0.8654) H8(0.9019) H9(0.9138)
 H11(0.8237) H12A(0.8088) H12B(0.7857) H12C(0.784) H13A(0.8782) H13B(0.8433)
 H13C(0.8693) H14(0.8817) H15A(0.9419) H15B(0.9352) H15C(0.9466) H16A(0.8425)
 H16B(0.8718) H16C(0.8782) H19(0.8391) H20(0.8428) H21(0.8454) H23(0.8503)
 H24A(0.785) H24B(0.7941) H24C(0.7815) H25A(0.8378) H25B(0.8547) H25C(0.8786)
 H26(0.844) H27A(0.8052) H27B(0.805) H27C(0.7849) H28A(0.8988) H28B(0.8739)
 H28C(0.874) H31(1.0156) H32(1.0681) H33(1.0636) H35(0.9221) H36A(0.9479)
 H36B(0.9216) H36C(0.966) H37A(0.923) H37B(0.9415) H37C(0.9674) H38(0.9815)
 H39A(1.047) H39B(1.0161) H39C(1.0061) H40A(1.0239) H40B(1.0298) H40C(1.0582)
 H44(0.9784) H45(0.9171) H46(0.8916) H50(0.8319) H51(0.8145) H52(0.7698)
 H53(0.74)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.93653(18) 0.73855(17) 0.86554(6) 0.0181(4) Uani 1 1 d . . .
C2 C 0.9976(2) 0.75910(18) 0.81145(6) 0.0225(5) Uani 1 1 d . . .
C3 C 0.91076(19) 0.69223(19) 0.80542(6) 0.0224(5) Uani 1 1 d . . .
C4 C 0.9768(2) 0.6001(2) 0.92598(7) 0.0317(6) Uani 1 1 d . . .
H4A H 0.9067 0.5619 0.9192 0.047 Uiso 1 1 calc R . .
H4B H 1.0050 0.5887 0.9525 0.047 Uiso 1 1 calc R . .
H4C H 1.0305 0.5732 0.9110 0.047 Uiso 1 1 calc R . .
C5 C 1.0849(2) 0.87497(19) 0.86409(6) 0.0231(5) Uani 1 1 d . . .
C6 C 1.0483(2) 0.9792(2) 0.85597(7) 0.0281(5) Uani 1 1 d . . .
C7 C 1.1197(3) 1.0604(2) 0.87040(8) 0.0388(7) Uani 1 1 d . . .
H7 H 1.0988 1.1325 0.8654 0.047 Uiso 1 1 calc R . .
C8 C 1.2203(3) 1.0382(2) 0.89190(8) 0.0449(7) Uani 1 1 d . . .
H8 H 1.2670 1.0951 0.9019 0.054 Uiso 1 1 calc R . .
C9 C 1.2540(2) 0.9341(2) 0.89906(8) 0.0381(6) Uani 1 1 d . . .
H9 H 1.3239 0.9203 0.9138 0.046 Uiso 1 1 calc R . .
C10 C 1.1872(2) 0.8493(2) 0.88503(7) 0.0279(5) Uani 1 1 d . . .
C11 C 0.9367(2) 1.0062(2) 0.83338(7) 0.0332(6) Uani 1 1 d . . .
H11 H 0.9007 0.9380 0.8237 0.040 Uiso 1 1 calc R . .
C12 C 0.9477(3) 1.0769(3) 0.79997(9) 0.0522(8) Uani 1 1 d . . .
H12A H 0.9826 1.1445 0.8088 0.078 Uiso 1 1 calc R . .
H12B H 0.8743 1.0908 0.7857 0.078 Uiso 1 1 calc R . .
H12C H 0.9934 1.0406 0.7840 0.078 Uiso 1 1 calc R . .
C13 C 0.8627(3) 1.0590(3) 0.85832(10) 0.0492(8) Uani 1 1 d . . .
H13A H 0.8511 1.0096 0.8782 0.074 Uiso 1 1 calc R . .
H13B H 0.7912 1.0771 0.8433 0.074 Uiso 1 1 calc R . .
H13C H 0.8982 1.1241 0.8693 0.074 Uiso 1 1 calc R . .
C14 C 1.2274(2) 0.7358(2) 0.89124(7) 0.0306(5) Uani 1 1 d . . .
H14 H 1.1646 0.6872 0.8817 0.037 Uiso 1 1 calc R . .
C15 C 1.2654(2) 0.7104(3) 0.93242(8) 0.0453(7) Uani 1 1 d . . .
H15A H 1.3306 0.7533 0.9419 0.068 Uiso 1 1 calc R . .
H15B H 1.2841 0.6345 0.9352 0.068 Uiso 1 1 calc R . .
H15C H 1.2059 0.7270 0.9466 0.068 Uiso 1 1 calc R . .
C16 C 1.3200(2) 0.7141(3) 0.86895(9) 0.0425(7) Uani 1 1 d . . .
H16A H 1.2941 0.7296 0.8425 0.064 Uiso 1 1 calc R . .
H16B H 1.3422 0.6391 0.8718 0.064 Uiso 1 1 calc R . .
H16C H 1.3835 0.7598 0.8782 0.064 Uiso 1 1 calc R . .
C17 C 0.76853(18) 0.62486(18) 0.84205(6) 0.0206(4) Uani 1 1 d . . .
C18 C 0.67439(19) 0.6897(2) 0.84007(6) 0.0240(5) Uani 1 1 d . . .
C19 C 0.5744(2) 0.6371(2) 0.84035(7) 0.0295(5) Uani 1 1 d . . .
H19 H 0.5086 0.6778 0.8391 0.035 Uiso 1 1 calc R . .
C20 C 0.5684(2) 0.5272(2) 0.84243(7) 0.0323(6) Uani 1 1 d . . .
H20 H 0.4992 0.4934 0.8428 0.039 Uiso 1 1 calc R . .
C21 C 0.6629(2) 0.4668(2) 0.84391(7) 0.0316(6) Uani 1 1 d . . .
H21 H 0.6578 0.3913 0.8454 0.038 Uiso 1 1 calc R . .
C22 C 0.76579(19) 0.51345(19) 0.84321(6) 0.0240(5) Uani 1 1 d . . .
C23 C 0.6777(2) 0.8108(2) 0.83655(7) 0.0279(5) Uani 1 1 d . . .
H23 H 0.7505 0.8358 0.8503 0.033 Uiso 1 1 calc R . .
C24 C 0.6707(3) 0.8442(3) 0.79559(8) 0.0414(7) Uani 1 1 d . . .
H24A H 0.7304 0.8099 0.7850 0.062 Uiso 1 1 calc R . .
H24B H 0.6781 0.9219 0.7941 0.062 Uiso 1 1 calc R . .
H24C H 0.5993 0.8222 0.7815 0.062 Uiso 1 1 calc R . .
C25 C 0.5869(2) 0.8670(2) 0.85340(8) 0.0355(6) Uani 1 1 d . . .
H25A H 0.5153 0.8538 0.8378 0.053 Uiso 1 1 calc R . .
H25B H 0.6015 0.9438 0.8547 0.053 Uiso 1 1 calc R . .
H25C H 0.5856 0.8393 0.8786 0.053 Uiso 1 1 calc R . .
C26 C 0.8659(2) 0.4422(2) 0.84255(7) 0.0298(5) Uani 1 1 d . . .
H26 H 0.9328 0.4886 0.8440 0.036 Uiso 1 1 calc R . .
C27 C 0.8534(3) 0.3785(2) 0.80611(8) 0.0434(7) Uani 1 1 d . . .
H27A H 0.7916 0.3285 0.8052 0.065 Uiso 1 1 calc R . .
H27B H 0.9216 0.3387 0.8050 0.065 Uiso 1 1 calc R . .
H27C H 0.8391 0.4275 0.7849 0.065 Uiso 1 1 calc R . .
C28 C 0.8845(3) 0.3636(2) 0.87525(8) 0.0395(7) Uani 1 1 d . . .
H28A H 0.8945 0.4032 0.8988 0.059 Uiso 1 1 calc R . .
H28B H 0.9507 0.3209 0.8739 0.059 Uiso 1 1 calc R . .
H28C H 0.8203 0.3164 0.8740 0.059 Uiso 1 1 calc R . .
C29 C 0.80635(19) 0.6889(2) 0.97586(6) 0.0245(5) Uani 1 1 d . . .
C30 C 0.7398(2) 0.5977(2) 0.97836(7) 0.0292(5) Uani 1 1 d . . .
C31 C 0.7408(3) 0.5509(2) 1.01339(7) 0.0391(6) Uani 1 1 d . . .
H31 H 0.6958 0.4903 1.0156 0.047 Uiso 1 1 calc R . .
C32 C 0.8056(3) 0.5911(3) 1.04450(7) 0.0420(7) Uani 1 1 d . . .
H32 H 0.8043 0.5590 1.0681 0.050 Uiso 1 1 calc R . .
C33 C 0.8729(2) 0.6782(2) 1.04172(7) 0.0366(6) Uani 1 1 d . . .
H33 H 0.9176 0.7048 1.0636 0.044 Uiso 1 1 calc R . .
C34 C 0.8770(2) 0.7277(2) 1.00779(7) 0.0298(5) Uani 1 1 d . . .
C35 C 0.6641(2) 0.5488(2) 0.94531(7) 0.0345(6) Uani 1 1 d . . .
H35 H 0.6895 0.5750 0.9221 0.041 Uiso 1 1 calc R . .
C36 C 0.6715(4) 0.4274(3) 0.94522(10) 0.0614(10) Uani 1 1 d . . .
H36A H 0.7491 0.4058 0.9479 0.092 Uiso 1 1 calc R . .
H36B H 0.6313 0.3998 0.9216 0.092 Uiso 1 1 calc R . .
H36C H 0.6387 0.3987 0.9660 0.092 Uiso 1 1 calc R . .
C37 C 0.5457(3) 0.5868(4) 0.94421(10) 0.0622(10) Uani 1 1 d . . .
H37A H 0.4982 0.5539 0.9230 0.093 Uiso 1 1 calc R . .
H37B H 0.5428 0.6646 0.9415 0.093 Uiso 1 1 calc R . .
H37C H 0.5200 0.5664 0.9674 0.093 Uiso 1 1 calc R . .
C38 C 0.9582(2) 0.8187(2) 1.00774(7) 0.0355(6) Uani 1 1 d . . .
H38 H 0.9525 0.8453 0.9815 0.043 Uiso 1 1 calc R . .
C39 C 1.0766(3) 0.7809(3) 1.02033(9) 0.0543(9) Uani 1 1 d . . .
H39A H 1.0872 0.7634 1.0470 0.081 Uiso 1 1 calc R . .
H39B H 1.1281 0.8377 1.0161 0.081 Uiso 1 1 calc R . .
H39C H 1.0907 0.7175 1.0061 0.081 Uiso 1 1 calc R . .
C40 C 0.9310(3) 0.9116(3) 1.03211(8) 0.0533(9) Uani 1 1 d . . .
H40A H 0.8545 0.9343 1.0239 0.080 Uiso 1 1 calc R . .
H40B H 0.9810 0.9713 1.0298 0.080 Uiso 1 1 calc R . .
H40C H 0.9402 0.8885 1.0582 0.080 Uiso 1 1 calc R . .
C41 C 0.8018(4) 0.5505(3) 0.19932(9) 0.0655(11) Uani 1 1 d . . .
C42 C 0.5880(3) 0.1226(3) 0.97467(11) 0.0565(9) Uani 1 1 d . A .
C43 C 0.4975(3) 0.1564(3) 0.98964(11) 0.0532(8) Uani 1 1 d . . .
C44 C 0.4162(3) 0.2131(3) 0.96831(11) 0.0565(9) Uani 1 1 d . A .
H44 H 0.3532 0.2357 0.9784 0.068 Uiso 1 1 calc R . .
C45 C 0.4258(3) 0.2377(3) 0.93186(12) 0.0590(10) Uani 1 1 d . . .
H45 H 0.3703 0.2791 0.9171 0.071 Uiso 1 1 calc R A .
C46 C 0.5163(3) 0.2019(3) 0.91686(11) 0.0630(10) Uani 1 1 d . A .
H46 H 0.5217 0.2171 0.8916 0.076 Uiso 1 1 calc R . .
C47 C 0.5985(3) 0.1443(3) 0.93860(12) 0.0620(10) Uani 1 1 d . . .
C48 C 0.4876(4) 0.1178(5) 0.76924(13) 0.0819(14) Uani 1 1 d . . .
C49 C 0.4456(4) 0.1746(4) 0.79673(14) 0.0798(13) Uani 1 1 d . . .
C50 C 0.3639(3) 0.1304(4) 0.81342(10) 0.0674(11) Uani 1 1 d . . .
H50 H 0.3335 0.1687 0.8319 0.081 Uiso 1 1 calc R . .
C51 C 0.3270(3) 0.0307(4) 0.80302(10) 0.0623(10) Uani 1 1 d . . .
H51 H 0.2705 -0.0009 0.8145 0.075 Uiso 1 1 calc R . .
C52 C 0.3705(4) -0.0244(4) 0.77632(11) 0.0739(13) Uani 1 1 d . . .
H52 H 0.3451 -0.0945 0.7698 0.089 Uiso 1 1 calc R . .
C53 C 0.4498(4) 0.0202(5) 0.75905(11) 0.0811(16) Uani 1 1 d . . .
H53 H 0.4782 -0.0175 0.7400 0.097 Uiso 1 1 calc R . .
O1 O 0.86339(19) 0.49979(19) 0.13803(7) 0.0533(6) Uani 1 1 d . . .
O2 O 0.6841(2) 0.5761(2) 0.13534(7) 0.0697(8) Uani 1 1 d . . .
O3 O 0.8487(3) 0.68524(19) 0.15154(8) 0.0715(8) Uani 1 1 d . . .
F1 F 0.7559(2) 0.4580(2) 0.20420(6) 0.0853(8) Uani 1 1 d . . .
F2 F 0.7500(4) 0.6199(3) 0.21600(10) 0.169(2) Uani 1 1 d . . .
F3 F 0.9050(3) 0.5457(4) 0.21686(8) 0.1517(18) Uani 1 1 d . . .
F4A F 0.4908(2) 0.1345(2) 1.02581(7) 0.0617(9) Uani 0.786(6) 1 d P A 1
F4B F 0.6813(12) 0.1391(12) 0.9200(5) 0.115(6) Uani 0.214(6) 1 d P A 2
F5 F 0.6682(2) 0.0687(2) 0.99764(7) 0.0878(8) Uani 1 1 d . . .
F6 F 0.5678(3) 0.1633(4) 0.75283(10) 0.1420(15) Uani 1 1 d . . .
F7 F 0.4855(3) 0.2710(3) 0.80594(12) 0.1360(13) Uani 1 1 d . . .
P1 P 0.95445(5) 0.74373(5) 0.917128(15) 0.02153(14) Uani 1 1 d . . .
P2 P 0.78252(5) 0.75089(5) 0.929318(16) 0.02191(14) Uani 1 1 d . . .
S1 S 0.79903(6) 0.58211(6) 0.150670(19) 0.03744(18) Uani 1 1 d . . .
Cl1 Cl 0.77301(6) 0.91163(5) 0.941081(18) 0.03708(17) Uani 1 1 d . . .
Cl2 Cl 1.07718(6) 0.80418(6) 0.781012(16) 0.03457(17) Uani 1 1 d . . .
Cl3 Cl 0.84917(5) 0.63734(5) 0.765158(15) 0.03280(16) Uani 1 1 d . . .
N1 N 1.01186(15) 0.78877(15) 0.84845(5) 0.0193(4) Uani 1 1 d . . .
N2 N 0.87266(15) 0.67912(15) 0.83904(5) 0.0191(4) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 P1 1.852(2) . ?
C1 N1 1.349(3) . ?
C1 N2 1.361(3) . ?
C2 C3 1.346(3) . ?
C2 Cl2 1.686(2) . ?
C2 N1 1.378(3) . ?
C3 Cl3 1.681(2) . ?
C3 N2 1.386(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 P1 1.843(3) . ?
C5 C6 1.398(3) . ?
C5 C10 1.395(3) . ?
C5 N1 1.460(3) . ?
C6 C7 1.389(4) . ?
C6 C11 1.517(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 C14 1.510(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.526(4) . ?
C11 C13 1.532(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.527(4) . ?
C14 C16 1.522(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.404(3) . ?
C17 C22 1.398(3) . ?
C17 N2 1.466(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.525(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C22 C26 1.522(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.535(3) . ?
C23 C25 1.526(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.533(4) . ?
C26 C28 1.532(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.416(4) . ?
C29 C34 1.418(3) . ?
C29 P2 1.841(2) . ?
C30 C31 1.400(3) . ?
C30 C35 1.523(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(4) . ?
C34 C38 1.514(4) . ?
C35 H35 1.0000 . ?
C35 C36 1.525(4) . ?
C35 C37 1.522(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.526(4) . ?
C38 C40 1.532(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 F1 1.314(4) . ?
C41 F2 1.285(5) . ?
C41 F3 1.323(5) . ?
C41 S1 1.806(3) . ?
C42 C43 1.380(5) . ?
C42 C47 1.364(6) . ?
C42 F5 1.362(4) . ?
C43 C44 1.360(5) . ?
C43 F4A 1.357(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C47 F4B 1.308(15) . ?
C48 C49 1.391(7) . ?
C48 C53 1.339(7) . ?
C48 F6 1.356(6) . ?
C49 C50 1.368(6) . ?
C49 F7 1.326(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.362(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.367(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.360(7) . ?
C53 H53 0.9500 . ?
O1 S1 1.420(2) . ?
O2 S1 1.432(2) . ?
O3 S1 1.428(2) . ?
P1 P2 2.2250(9) . ?
P2 Cl1 2.0673(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 P1 118.08(16) . . ?
N1 C1 N2 106.79(18) . . ?
N2 C1 P1 134.08(17) . . ?
C3 C2 Cl2 128.96(18) . . ?
C3 C2 N1 107.5(2) . . ?
N1 C2 Cl2 123.58(18) . . ?
C2 C3 Cl3 129.04(18) . . ?
C2 C3 N2 107.50(19) . . ?
N2 C3 Cl3 123.36(18) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
C6 C5 N1 117.0(2) . . ?
C10 C5 C6 124.1(2) . . ?
C10 C5 N1 118.9(2) . . ?
C5 C6 C11 123.7(2) . . ?
C7 C6 C5 116.4(2) . . ?
C7 C6 C11 120.0(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 122.8(2) . . ?
C9 C10 C5 116.7(2) . . ?
C9 C10 C14 120.4(2) . . ?
C6 C11 H11 107.9 . . ?
C6 C11 C12 111.8(2) . . ?
C6 C11 C13 110.2(2) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C13 110.9(2) . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.9 . . ?
C10 C14 C15 112.6(2) . . ?
C10 C14 C16 110.1(2) . . ?
C15 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
C16 C14 C15 110.3(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 116.5(2) . . ?
C22 C17 C18 123.8(2) . . ?
C22 C17 N2 119.4(2) . . ?
C17 C18 C23 123.2(2) . . ?
C19 C18 C17 116.3(2) . . ?
C19 C18 C23 120.5(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(2) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.7(2) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C26 124.2(2) . . ?
C21 C22 C17 116.5(2) . . ?
C21 C22 C26 119.3(2) . . ?
C18 C23 H23 107.7 . . ?
C18 C23 C24 110.8(2) . . ?
C18 C23 C25 113.2(2) . . ?
C24 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C25 C23 C24 109.4(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.4 . . ?
C22 C26 C27 110.5(2) . . ?
C22 C26 C28 112.7(2) . . ?
C27 C26 H26 108.4 . . ?
C28 C26 H26 108.4 . . ?
C28 C26 C27 108.4(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 120.5(2) . . ?
C30 C29 P2 113.08(17) . . ?
C34 C29 P2 126.3(2) . . ?
C29 C30 C35 124.0(2) . . ?
C31 C30 C29 118.4(2) . . ?
C31 C30 C35 117.6(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C38 125.0(2) . . ?
C33 C34 C29 117.9(3) . . ?
C33 C34 C38 117.1(2) . . ?
C30 C35 H35 107.4 . . ?
C30 C35 C36 112.0(2) . . ?
C36 C35 H35 107.4 . . ?
C37 C35 C30 110.7(2) . . ?
C37 C35 H35 107.4 . . ?
C37 C35 C36 111.6(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 107.9 . . ?
C34 C38 C39 111.2(3) . . ?
C34 C38 C40 111.5(2) . . ?
C39 C38 H38 107.9 . . ?
C39 C38 C40 110.4(3) . . ?
C40 C38 H38 107.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F1 C41 F3 107.0(4) . . ?
F1 C41 S1 112.6(2) . . ?
F2 C41 F1 106.1(4) . . ?
F2 C41 F3 108.1(4) . . ?
F2 C41 S1 112.3(3) . . ?
F3 C41 S1 110.3(3) . . ?
C47 C42 C43 121.6(3) . . ?
F5 C42 C43 117.3(4) . . ?
F5 C42 C47 121.1(4) . . ?
C44 C43 C42 119.9(4) . . ?
F4A C43 C42 119.8(3) . . ?
F4A C43 C44 120.3(4) . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.7(4) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 118.7(4) . . ?
F4B C47 C42 133.4(9) . . ?
F4B C47 C46 106.7(8) . . ?
C53 C48 C49 121.0(5) . . ?
C53 C48 F6 120.4(5) . . ?
F6 C48 C49 118.6(6) . . ?
C50 C49 C48 119.5(5) . . ?
F7 C49 C48 118.9(5) . . ?
F7 C49 C50 121.6(5) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.9(4) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.7(4) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(5) . . ?
C53 C52 H52 119.7 . . ?
C48 C53 C52 119.3(4) . . ?
C48 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C1 P1 P2 103.93(7) . . ?
C4 P1 C1 97.61(11) . . ?
C4 P1 P2 97.10(9) . . ?
C29 P2 P1 98.64(8) . . ?
C29 P2 Cl1 103.17(8) . . ?
Cl1 P2 P1 99.63(4) . . ?
O1 S1 C41 103.46(19) . . ?
O1 S1 O2 113.58(16) . . ?
O1 S1 O3 114.08(16) . . ?
O2 S1 C41 103.39(18) . . ?
O3 S1 C41 103.66(17) . . ?
O3 S1 O2 116.50(18) . . ?
C1 N1 C2 109.52(18) . . ?
C1 N1 C5 126.12(18) . . ?
C2 N1 C5 123.58(19) . . ?
C1 N2 C3 108.72(19) . . ?
C1 N2 C17 127.61(18) . . ?
C3 N2 C17 122.81(18) . . ?

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
C1 P1 P2 C29 152.80(11) . . . . ?
C1 P1 P2 Cl1 -102.16(8) . . . . ?
C2 C3 N2 C1 0.2(3) . . . . ?
C2 C3 N2 C17 170.3(2) . . . . ?
C3 C2 N1 C1 1.7(3) . . . . ?
C3 C2 N1 C5 -168.7(2) . . . . ?
C4 P1 P2 C29 53.10(12) . . . . ?
C4 P1 P2 Cl1 158.15(9) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C5 C6 C11 C12 -124.5(3) . . . . ?
C5 C6 C11 C13 111.7(3) . . . . ?
C5 C10 C14 C15 -128.2(3) . . . . ?
C5 C10 C14 C16 108.3(3) . . . . ?
C6 C5 C10 C9 1.5(4) . . . . ?
C6 C5 C10 C14 -175.9(2) . . . . ?
C6 C5 N1 C1 -93.6(3) . . . . ?
C6 C5 N1 C2 75.2(3) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C7 C6 C11 C12 56.6(3) . . . . ?
C7 C6 C11 C13 -67.2(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C5 -0.9(4) . . . . ?
C8 C9 C10 C14 176.6(3) . . . . ?
C9 C10 C14 C15 54.5(3) . . . . ?
C9 C10 C14 C16 -69.1(3) . . . . ?
C10 C5 C6 C7 -0.7(4) . . . . ?
C10 C5 C6 C11 -179.6(2) . . . . ?
C10 C5 N1 C1 88.3(3) . . . . ?
C10 C5 N1 C2 -103.0(3) . . . . ?
C11 C6 C7 C8 178.2(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C17 C18 C23 C24 84.9(3) . . . . ?
C17 C18 C23 C25 -151.7(2) . . . . ?
C17 C22 C26 C27 -112.6(3) . . . . ?
C17 C22 C26 C28 126.0(3) . . . . ?
C18 C17 C22 C21 -2.7(3) . . . . ?
C18 C17 C22 C26 175.4(2) . . . . ?
C18 C17 N2 C1 75.5(3) . . . . ?
C18 C17 N2 C3 -92.7(3) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C18 C23 C24 -93.1(3) . . . . ?
C19 C18 C23 C25 30.2(3) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C17 1.8(3) . . . . ?
C20 C21 C22 C26 -176.3(2) . . . . ?
C21 C22 C26 C27 65.4(3) . . . . ?
C21 C22 C26 C28 -56.0(3) . . . . ?
C22 C17 C18 C19 1.8(3) . . . . ?
C22 C17 C18 C23 -176.3(2) . . . . ?
C22 C17 N2 C1 -110.3(3) . . . . ?
C22 C17 N2 C3 81.5(3) . . . . ?
C23 C18 C19 C20 178.1(2) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C29 C30 C35 C36 136.9(3) . . . . ?
C29 C30 C35 C37 -97.8(3) . . . . ?
C29 C34 C38 C39 -118.0(3) . . . . ?
C29 C34 C38 C40 118.4(3) . . . . ?
C30 C29 C34 C33 -4.3(4) . . . . ?
C30 C29 C34 C38 174.8(2) . . . . ?
C30 C29 P2 P1 -123.01(17) . . . . ?
C30 C29 P2 Cl1 134.90(17) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C31 C30 C35 C36 -44.9(4) . . . . ?
C31 C30 C35 C37 80.3(3) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C32 C33 C34 C29 2.4(4) . . . . ?
C32 C33 C34 C38 -176.8(3) . . . . ?
C33 C34 C38 C39 61.1(3) . . . . ?
C33 C34 C38 C40 -62.5(3) . . . . ?
C34 C29 C30 C31 3.6(4) . . . . ?
C34 C29 C30 C35 -178.3(2) . . . . ?
C34 C29 P2 P1 61.0(2) . . . . ?
C34 C29 P2 Cl1 -41.1(2) . . . . ?
C35 C30 C31 C32 -179.1(3) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C43 C42 C47 C46 0.2(6) . . . . ?
C43 C42 C47 F4B 165.7(10) . . . . ?
C43 C44 C45 C46 1.9(5) . . . . ?
C44 C45 C46 C47 -1.8(5) . . . . ?
C45 C46 C47 C42 0.8(6) . . . . ?
C45 C46 C47 F4B -168.2(8) . . . . ?
C47 C42 C43 C44 -0.2(6) . . . . ?
C47 C42 C43 F4A -179.1(3) . . . . ?
C48 C49 C50 C51 1.1(6) . . . . ?
C49 C48 C53 C52 -1.0(6) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C50 C51 C52 C53 -1.4(5) . . . . ?
C51 C52 C53 C48 2.0(6) . . . . ?
C53 C48 C49 C50 -0.5(7) . . . . ?
C53 C48 C49 F7 179.9(4) . . . . ?
F1 C41 S1 O1 -62.5(4) . . . . ?
F1 C41 S1 O2 56.2(4) . . . . ?
F1 C41 S1 O3 178.2(3) . . . . ?
F2 C41 S1 O1 177.7(3) . . . . ?
F2 C41 S1 O2 -63.6(4) . . . . ?
F2 C41 S1 O3 58.4(4) . . . . ?
F3 C41 S1 O1 57.0(4) . . . . ?
F3 C41 S1 O2 175.7(3) . . . . ?
F3 C41 S1 O3 -62.3(4) . . . . ?
F4A C43 C44 C45 178.0(3) . . . . ?
F5 C42 C43 C44 178.2(3) . . . . ?
F5 C42 C43 F4A -0.7(5) . . . . ?
F5 C42 C47 C46 -178.1(3) . . . . ?
F5 C42 C47 F4B -12.7(12) . . . . ?
F6 C48 C49 C50 179.5(4) . . . . ?
F6 C48 C49 F7 -0.1(7) . . . . ?
F6 C48 C53 C52 179.0(3) . . . . ?
F7 C49 C50 C51 -179.4(4) . . . . ?
P1 C1 N1 C2 168.33(16) . . . . ?
P1 C1 N1 C5 -21.6(3) . . . . ?
P1 C1 N2 C3 -166.68(19) . . . . ?
P1 C1 N2 C17 23.8(3) . . . . ?
P2 C29 C30 C31 -172.6(2) . . . . ?
P2 C29 C30 C35 5.5(3) . . . . ?
P2 C29 C34 C33 171.4(2) . . . . ?
P2 C29 C34 C38 -9.5(4) . . . . ?
Cl2 C2 C3 Cl3 -3.7(4) . . . . ?
Cl2 C2 C3 N2 179.97(18) . . . . ?
Cl2 C2 N1 C1 -179.32(17) . . . . ?
Cl2 C2 N1 C5 10.3(3) . . . . ?
Cl3 C3 N2 C1 -176.39(17) . . . . ?
Cl3 C3 N2 C17 -6.3(3) . . . . ?
N1 C1 P1 C4 -115.81(18) . . . . ?
N1 C1 P1 P2 144.89(16) . . . . ?
N1 C1 N2 C3 0.9(2) . . . . ?
N1 C1 N2 C17 -168.6(2) . . . . ?
N1 C2 C3 Cl3 175.20(18) . . . . ?
N1 C2 C3 N2 -1.1(3) . . . . ?
N1 C5 C6 C7 -178.7(2) . . . . ?
N1 C5 C6 C11 2.4(3) . . . . ?
N1 C5 C10 C9 179.5(2) . . . . ?
N1 C5 C10 C14 2.1(3) . . . . ?
N2 C1 P1 C4 50.6(2) . . . . ?
N2 C1 P1 P2 -48.7(2) . . . . ?
N2 C1 N1 C2 -1.5(2) . . . . ?
N2 C1 N1 C5 168.5(2) . . . . ?
N2 C17 C18 C19 175.72(19) . . . . ?
N2 C17 C18 C23 -2.4(3) . . . . ?
N2 C17 C22 C21 -176.42(19) . . . . ?
N2 C17 C22 C26 1.6(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1429024'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_added_by_encifer    
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        7.6 Ratio
RESPONSE: This is due to motion of an isopropyl group.
;
_audit_creation_date             2015-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H60 Cl2 N2 P3, Cl4 Ga'
_chemical_formula_sum            'C42 H60 Cl6 Ga N2 P3'
_chemical_formula_weight         968.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8028(4)
_cell_length_b                   17.4286(5)
_cell_length_c                   21.7529(6)
_cell_angle_alpha                107.6090(10)
_cell_angle_beta                 98.7010(10)
_cell_angle_gamma                97.4200(10)
_cell_volume                     4844.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8669
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.081
_cell_measurement_theta_min      2.259
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0435 before and 0.0392 after correction.
The Ratio of minimum to maximum transmission is 0.9150.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.945
_diffrn_reflns_theta_min         1.643
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14837
_reflns_number_total             22824
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         22824
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+1.7690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1246
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H76(0.021) H64(0.023) H13(0.022) H34(0.022) H32(0.023) H22(0.023)
 H67(0.023) H42A(0.036) H42B(0.036) H42C(0.036) H8(0.024) H31(0.026) H10(0.024)
 H6(0.028) H62(0.026) H30(0.025) H72(0.026) H60(0.026) H18(0.028) H7(0.03)
 H37(0.025) H77A(0.035) H77B(0.035) H77C(0.035) H73(0.029) H74(0.03)
 H23A(0.039) H23B(0.039) H23C(0.039) H66A(0.044) H66B(0.044) H66C(0.044)
 H61(0.028) H25(0.026) H50(0.033) H35A(0.038) H35B(0.038) H35C(0.038)
 H82A(0.048) H82B(0.048) H82C(0.048) H78A(0.037) H78B(0.037) H78C(0.037)
 H55(0.033) H19(0.036) H65A(0.044) H65B(0.044) H65C(0.044) H83A(0.037)
 H83B(0.037) H83C(0.037) H14A(0.043) H14B(0.043) H14C(0.043) H84A(0.047)
 H84B(0.047) H84C(0.047) H48(0.034) H15A(0.046) H15B(0.046) H15C(0.046)
 H69A(0.043) H69B(0.043) H69C(0.043) H49(0.037) H24A(0.043) H24B(0.043)
 H24C(0.043) H41A(0.046) H41B(0.046) H41C(0.046) H36A(0.043) H36B(0.043)
 H36C(0.043) H20(0.035) H52(0.039) H27A(0.055) H27B(0.055) H27C(0.055)
 H68A(0.046) H68B(0.046) H68C(0.046) H39A(0.05) H39B(0.05) H39C(0.05)
 H79(0.045) H26A(0.051) H26B(0.051) H26C(0.051) H40A(0.049) H40B(0.049)
 H40C(0.049) H57A(0.059) H57B(0.059) H57C(0.059) H56A(0.066) H56B(0.066)
 H56C(0.066) H12A(0.059) H12B(0.059) H12C(0.059) H38A(0.053) H38B(0.053)
 H38C(0.053) H11A(0.072) H11B(0.072) H11C(0.072) H53A(0.09) H53B(0.09)
 H53C(0.09) H81A(0.087) H81B(0.087) H81C(0.087) H54A(0.089) H54B(0.089)
 H54C(0.089) H80A(0.116) H80B(0.116) H80C(0.116)
 Fixed X: H76(0.172) H64(0.4444) H13(0.0178) H34(0.17) H32(0.5454) H22(0.4425)
 H67(0.0944) H42A(0.1393) H42B(0.179) H42C(0.1597) H8(-0.1132) H31(0.4369)
 H10(0.2927) H6(0.123) H62(0.1709) H30(0.2751) H72(0.2908) H60(0.4658)
 H18(0.4971) H7(-0.0426) H37(0.4974) H77A(0.1455) H77B(0.0534) H77C(0.1333)
 H73(0.4567) H74(0.5653) H23A(0.5915) H23B(0.6002) H23C(0.5212) H66A(0.4722)
 H66B(0.5777) H66C(0.5417) H61(0.3346) H25(0.104) H50(-0.0943) H35A(0.1264)
 H35B(0.0399) H35C(0.1166) H82A(0.3386) H82B(0.3311) H82C(0.4234) H78A(0.1617)
 H78B(0.0847) H78C(0.1967) H55(0.0235) H19(0.3814) H65A(0.5789) H65B(0.5989)
 H65C(0.516) H83A(0.3873) H83B(0.3042) H83C(0.2761) H14A(-0.1424) H14B(-0.1185)
 H14C(-0.0414) H84A(0.1136) H84B(0.1354) H84C(0.135) H48(0.1599) H15A(-0.0723)
 H15B(-0.1353) H15C(-0.1626) H69A(0.0443) H69B(-0.0226) H69C(0.0843) H49(-
 0.0113) H24A(0.4796) H24B(0.5788) H24C(0.5613) H41A(0.428) H41B(0.3517)
 H41C(0.3199) H36A(0.1488) H36B(0.0818) H36C(0.1965) H20(0.2128) H52(0.323)
 H27A(0.0714) H27B(-0.0065) H27C(0.0975) H68A(0.0648) H68B(-0.034) H68C(0.0178)
 H39A(0.5837) H39B(0.6617) H39C(0.6465) H79(0.511) H26A(0.0913) H26B(-0.0116)
 H26C(0.0544) H40A(0.3578) H40B(0.3746) H40C(0.452) H57A(-0.0579) H57B(-0.1327)
 H57C(-0.1451) H56A(-0.1375) H56B(-0.116) H56C(-0.0398) H12A(0.2479)
 H12B(0.3451) H12C(0.237) H38A(0.6144) H38B(0.6194) H38C(0.5219) H11A(0.3237)
 H11B(0.3958) H11C(0.2992) H53A(0.3224) H53B(0.4157) H53C(0.3191) H81A(0.5951)
 H81B(0.673) H81C(0.6597) H54A(0.311) H54B(0.4039) H54C(0.3005) H80A(0.6307)
 H80B(0.6361) H80C(0.5397)
 Fixed Y: H76(0.0876) H64(0.372) H13(0.3253) H34(0.0854) H32(0.1717)
 H22(0.3804) H67(0.2745) H42A(0.063) H42B(-0.0139) H42C(-0.0091) H8(0.3255)
 H31(0.0722) H10(0.4676) H6(0.4424) H62(0.2296) H30(0.0302) H72(0.0305)
 H60(0.2987) H18(0.2913) H7(0.3781) H37(0.2714) H77A(0.1664) H77B(0.0928)
 H77C(0.0856) H73(0.0708) H74(0.1574) H23A(0.3044) H23B(0.3451) H23C(0.2627)
 H66A(0.4858) H66B(0.4706) H66C(0.4423) H61(0.2437) H25(0.2525) H50(0.3567)
 H35A(0.1676) H35B(0.0891) H35C(0.0924) H82A(-0.0128) H82B(-0.0474) H82C(0.022)
 H78A(-0.046) H78B(-0.0407) H78C(-0.0501) H55(0.3476) H19(0.2202) H65A(0.3068)
 H65B(0.3328) H65C(0.2546) H83A(0.1291) H83B(0.054) H83C(0.1426) H14A(0.2268)
 H14B(0.2152) H14C(0.1977) H84A(0.0811) H84B(0.0048) H84C(0.0008) H48(0.4372)
 H15A(0.4331) H15B(0.358) H15C(0.373) H69A(0.3439) H69B(0.3368) H69C(0.3958)
 H49(0.3984) H24A(0.4791) H24B(0.4751) H24C(0.4313) H41A(0.1239) H41B(0.0466)
 H41C(0.1345) H36A(-0.0438) H36B(-0.0425) H36C(-0.0505) H20(0.1958) H52(0.4517)
 H27A(0.3083) H27B(0.3035) H27C(0.3664) H68A(0.1466) H68B(0.1831) H68C(0.1929)
 H39A(0.1648) H39B(0.2488) H39C(0.1823) H79(0.241) H26A(0.1197) H26B(0.1529)
 H26C(0.1568) H40A(-0.0067) H40B(-0.0436) H40C(0.0333) H57A(0.4594)
 H57B(0.3853) H57C(0.4057) H56A(0.2544) H56B(0.2408) H56C(0.2206) H12A(0.5552)
 H12B(0.5812) H12C(0.584) H38A(0.2955) H38B(0.3595) H38C(0.3398) H11A(0.3636)
 H11B(0.4471) H11C(0.4126) H53A(0.3262) H53B(0.3935) H53C(0.3721) H81A(0.1301)
 H81B(0.2149) H81C(0.1626) H54A(0.5205) H54B(0.5416) H54C(0.5688) H80A(0.287)
 H80B(0.3375) H80C(0.3298)
 Fixed Z: H76(0.4986) H64(0.7167) H13(0.1407) H34(-0.0118) H32(-0.0755)
 H22(0.2092) H67(0.6929) H42A(0.1001) H42B(0.1134) H42C(0.0404) H8(-0.0162)
 H31(-0.1633) H10(0.0907) H6(-0.0608) H62(0.8406) H30(-0.1545) H72(0.3624)
 H60(0.8552) H18(0.3363) H7(-0.0882) H37(0.0823) H77A(0.4272) H77B(0.4116)
 H77C(0.3649) H73(0.3598) H74(0.4544) H23A(0.2624) H23B(0.2062) H23C(0.191)
 H66A(0.8135) H66B(0.7952) H66C(0.8529) H61(0.8933) H25(0.1943) H50(0.4789)
 H35A(-0.0761) H35B(-0.0944) H35C(-0.1422) H82A(0.5382) H82B(0.598)
 H82C(0.6038) H78A(0.3806) H78B(0.4292) H78C(0.453) H55(0.6355) H19(0.3756)
 H65A(0.7923) H65B(0.7302) H65C(0.7203) H83A(0.7232) H83B(0.7197) H83C(0.7293)
 H14A(0.0356) H14B(0.1062) H14C(0.0578) H84A(0.6043) H84B(0.6272) H84C(0.5527)
 H48(0.4298) H15A(0.1507) H15B(0.1639) H15C(0.0948) H69A(0.8185) H69B(0.7494)
 H69C(0.7751) H49(0.4058) H24A(0.3165) H24B(0.2869) H24C(0.3403) H41A(0.1976)
 H41B(0.1977) H41C(0.2131) H36A(-0.1341) H36B(-0.08) H36C(-0.0646) H20(0.3299)
 H52(0.5803) H27A(0.3258) H27B(0.2617) H27C(0.2837) H68A(0.7158) H68B(0.7028)
 H68C(0.7764) H39A(0.0872) H39B(0.1069) H39C(0.0353) H79(0.6129) H26A(0.2076)
 H26B(0.2066) H26C(0.275) H40A(0.0094) H40B(0.0684) H40C(0.0688) H57A(0.6448)
 H57B(0.6512) H57C(0.5837) H56A(0.5282) H56B(0.5982) H56C(0.5495) H12A(0.0013)
 H12B(0.0588) H12C(0.0767) H38A(-0.0104) H38B(0.061) H38C(0.0046) H11A(0.0046)
 H11B(0.0125) H11C(-0.0456) H53A(0.4964) H53B(0.5002) H53C(0.4427) H81A(0.6004)
 H81B(0.6312) H81C(0.555) H54A(0.4766) H54B(0.5366) H54C(0.5499) H80A(0.5294)
 H80B(0.6051) H80C(0.5509)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.25947(3) 0.85610(2) 0.20302(2) 0.01908(9) Uani 1 1 d . . . . .
Ga2 Ga 0.25731(18) 0.81964(12) 0.69453(11) 0.0210(3) Uani 0.703(4) 1 d . U P A
1
Cl8 Cl 0.27950(6) 0.50113(5) 0.81309(3) 0.01786(16) Uani 1 1 d . . . . .
P1 P 0.18807(6) 0.22954(5) 0.07285(4) 0.01390(17) Uani 1 1 d . . . . .
P4 P 0.19317(6) 0.23578(5) 0.57744(4) 0.01464(17) Uani 1 1 d . . . . .
Cl2 Cl 0.28427(6) 0.48492(5) 0.31510(4) 0.02203(18) Uani 1 1 d . . . . .
P2 P 0.33110(6) 0.19294(5) 0.08187(4) 0.01172(16) Uani 1 1 d . . . . .
Cl7 Cl 0.17440(6) 0.55795(5) 0.68238(4) 0.02218(18) Uani 1 1 d . . . . .
Cl5 Cl 0.16492(6) 0.94657(5) 0.23046(4) 0.02407(18) Uani 1 1 d . . . . .
P5 P 0.32935(6) 0.19170(5) 0.59781(4) 0.01308(16) Uani 1 1 d . . . . .
P3 P 0.30896(6) 0.07532(5) 0.10128(4) 0.01707(18) Uani 1 1 d . . . . .
P6 P 0.28317(6) 0.07923(5) 0.62069(4) 0.01848(18) Uani 1 1 d . . . . .
Cl1 Cl 0.15360(7) 0.54415(5) 0.19347(4) 0.0271(2) Uani 1 1 d . . . . .
Cl4 Cl 0.41244(6) 0.90969(5) 0.25382(4) 0.02775(19) Uani 1 1 d . . . . .
Cl6 Cl 0.20774(6) 0.74696(5) 0.22459(5) 0.0337(2) Uani 1 1 d . . . . .
Cl3 Cl 0.25584(7) 0.82595(6) 0.09748(4) 0.0335(2) Uani 1 1 d . . . . .
Cl9 Cl 0.3909(6) 0.9121(5) 0.7293(3) 0.0305(8) Uani 0.703(4) 1 d . U P A 1
Cl11 Cl 0.2193(5) 0.7726(3) 0.7735(2) 0.0312(6) Uani 0.703(4) 1 d . U P A 1
Cl12 Cl 0.28529(15) 0.72207(11) 0.61345(9) 0.0426(5) Uani 0.703(4) 1 d . U P A
1
Cl10 Cl 0.13442(12) 0.87070(16) 0.65781(16) 0.0621(8) Uani 0.703(4) 1 d . U P A
1
N4 N 0.25857(17) 0.36361(14) 0.70708(11) 0.0105(5) Uani 1 1 d . . . . .
N2 N 0.25928(17) 0.35217(14) 0.20448(11) 0.0113(5) Uani 1 1 d . . . . .
N3 N 0.18788(18) 0.39909(14) 0.62567(11) 0.0122(5) Uani 1 1 d . . . . .
N1 N 0.17454(17) 0.39018(14) 0.12897(11) 0.0118(5) Uani 1 1 d . . . . .
C43 C 0.2207(2) 0.33477(17) 0.64030(13) 0.0102(6) Uani 1 1 d . . . . .
C44 C 0.2026(2) 0.46657(17) 0.68210(14) 0.0125(6) Uani 1 1 d . . . . .
C45 C 0.2465(2) 0.44486(17) 0.73181(14) 0.0117(6) Uani 1 1 d . . . . .
C1 C 0.2154(2) 0.32594(17) 0.13873(14) 0.0107(6) Uani 1 1 d . . . . .
C58 C 0.2820(2) 0.31890(17) 0.75220(13) 0.0119(6) Uani 1 1 d . . . . .
C9 C 0.0122(2) 0.35243(18) 0.05477(15) 0.0154(6) Uani 1 1 d . . . . .
C29 C 0.2871(2) 0.09816(18) -0.05843(15) 0.0155(6) Uani 1 1 d . . . . .
C46 C 0.1324(2) 0.39622(18) 0.56224(14) 0.0152(6) Uani 1 1 d . . . . .
C16 C 0.2949(2) 0.30501(18) 0.24521(14) 0.0132(6) Uani 1 1 d . . . . .
C33 C 0.4526(2) 0.18358(18) -0.00983(15) 0.0162(6) Uani 1 1 d . . . . .
C17 C 0.3971(2) 0.31735(18) 0.27004(14) 0.0145(6) Uani 1 1 d . . . . .
C4 C 0.1134(2) 0.38828(17) 0.06800(14) 0.0131(6) Uani 1 1 d . . . . .
C71 C 0.2974(2) 0.09471(18) 0.45855(15) 0.0167(7) Uani 1 1 d . . . . .
C3 C 0.2444(2) 0.43193(18) 0.23368(14) 0.0144(6) Uani 1 1 d . . . . .
C63 C 0.2008(2) 0.28212(18) 0.77231(14) 0.0157(6) Uani 1 1 d . . . . .
C28 C 0.3557(2) 0.15495(17) -0.00315(14) 0.0135(6) Uani 1 1 d . . . . .
C5 C 0.1573(2) 0.42402(19) 0.02728(15) 0.0169(7) Uani 1 1 d . . . . .
C76 C 0.1864(2) 0.06804(19) 0.45330(15) 0.0173(7) Uani 1 1 d . . . . .
H76 H 0.1720 0.0876 0.4986 0.021 Uiso 1 1 calc R . . . .
C47 C 0.1842(2) 0.42103(19) 0.51933(15) 0.0195(7) Uani 1 1 d . . . . .
C59 C 0.3816(2) 0.32561(18) 0.78139(14) 0.0150(6) Uani 1 1 d . . . . .
C64 C 0.4695(2) 0.36426(19) 0.75956(15) 0.0188(7) Uani 1 1 d . . . . .
H64 H 0.4444 0.3720 0.7167 0.023 Uiso 1 1 calc R . . . .
C13 C -0.0362(2) 0.32161(19) 0.10308(16) 0.0184(7) Uani 1 1 d . . . . .
H13 H 0.0178 0.3253 0.1407 0.022 Uiso 1 1 calc R . . . .
C2 C 0.1922(2) 0.45484(18) 0.18782(14) 0.0139(6) Uani 1 1 d . . . . .
C34 C 0.1788(2) 0.06815(19) -0.05850(15) 0.0183(7) Uani 1 1 d . . . . .
H34 H 0.1700 0.0854 -0.0118 0.022 Uiso 1 1 calc R . . . .
C32 C 0.4804(2) 0.15239(19) -0.07058(15) 0.0188(7) Uani 1 1 d . . . . .
H32 H 0.5454 0.1717 -0.0755 0.023 Uiso 1 1 calc R . . . .
C22 C 0.4758(2) 0.36569(19) 0.24708(16) 0.0190(7) Uani 1 1 d . . . . .
H22 H 0.4425 0.3804 0.2092 0.023 Uiso 1 1 calc R . . . .
C67 C 0.0940(2) 0.27321(19) 0.73856(16) 0.0192(7) Uani 1 1 d . . . . .
H67 H 0.0944 0.2745 0.6929 0.023 Uiso 1 1 calc R . . . .
C51 C 0.0286(2) 0.37156(19) 0.54905(15) 0.0201(7) Uani 1 1 d . . . . .
C42 C 0.1823(2) 0.0228(2) 0.08718(17) 0.0237(7) Uani 1 1 d . . . . .
H42A H 0.1393 0.0630 0.1001 0.036 Uiso 1 1 calc GR . . . .
H42B H 0.1790 -0.0139 0.1134 0.036 Uiso 1 1 calc GR . . . .
H42C H 0.1597 -0.0091 0.0404 0.036 Uiso 1 1 calc GR . . . .
C8 C -0.0445(2) 0.3498(2) -0.00480(16) 0.0203(7) Uani 1 1 d . . . . .
H8 H -0.1132 0.3255 -0.0162 0.024 Uiso 1 1 calc R . . . .
C70 C 0.3642(2) 0.14710(18) 0.51662(15) 0.0161(6) Uani 1 1 d . . . . .
C31 C 0.4157(2) 0.0945(2) -0.12312(16) 0.0220(7) Uani 1 1 d . . . . .
H31 H 0.4369 0.0722 -0.1633 0.026 Uiso 1 1 calc R . . . .
C10 C 0.2655(2) 0.46598(19) 0.04491(16) 0.0200(7) Uani 1 1 d . . . . .
H10 H 0.2927 0.4676 0.0907 0.024 Uiso 1 1 calc R . . . .
C6 C 0.0961(2) 0.4193(2) -0.03124(16) 0.0232(7) Uani 1 1 d . . . . .
H6 H 0.1230 0.4424 -0.0608 0.028 Uiso 1 1 calc R . . . .
C62 C 0.2235(3) 0.25431(19) 0.82537(15) 0.0218(7) Uani 1 1 d . . . . .
H62 H 0.1709 0.2296 0.8406 0.026 Uiso 1 1 calc R . . . .
C30 C 0.3200(2) 0.0688(2) -0.11741(16) 0.0207(7) Uani 1 1 d . . . . .
H30 H 0.2751 0.0302 -0.1545 0.025 Uiso 1 1 calc R . . . .
C72 C 0.3346(2) 0.0667(2) 0.40133(15) 0.0215(7) Uani 1 1 d . . . . .
H72 H 0.2908 0.0305 0.3624 0.026 Uiso 1 1 calc R . . . .
C60 C 0.3991(3) 0.29568(19) 0.83425(15) 0.0221(7) Uani 1 1 d . . . . .
H60 H 0.4658 0.2987 0.8552 0.026 Uiso 1 1 calc R . . . .
C18 C 0.4280(2) 0.2841(2) 0.31864(16) 0.0232(7) Uani 1 1 d . . . . .
H18 H 0.4971 0.2913 0.3363 0.028 Uiso 1 1 calc R . . . .
C7 C -0.0029(2) 0.3818(2) -0.04734(16) 0.0247(8) Uani 1 1 d . . . . .
H7 H -0.0426 0.3781 -0.0882 0.030 Uiso 1 1 calc R . . . .
C21 C 0.2228(2) 0.2595(2) 0.26587(15) 0.0190(7) Uani 1 1 d . . . . .
C37 C 0.5310(2) 0.24724(19) 0.04519(16) 0.0206(7) Uani 1 1 d . . . . .
H37 H 0.4974 0.2714 0.0823 0.025 Uiso 1 1 calc R . . . .
C75 C 0.4654(2) 0.1699(2) 0.51497(16) 0.0221(7) Uani 1 1 d . . . . .
C77 C 0.1240(2) 0.1067(2) 0.41036(16) 0.0233(7) Uani 1 1 d . . . . .
H77A H 0.1455 0.1664 0.4272 0.035 Uiso 1 1 calc GR . . . .
H77B H 0.0534 0.0928 0.4116 0.035 Uiso 1 1 calc GR . . . .
H77C H 0.1333 0.0856 0.3649 0.035 Uiso 1 1 calc GR . . . .
C73 C 0.4334(2) 0.0900(2) 0.39957(17) 0.0240(8) Uani 1 1 d . . . . .
H73 H 0.4567 0.0708 0.3598 0.029 Uiso 1 1 calc R . . . .
C74 C 0.4975(2) 0.1412(2) 0.45582(17) 0.0247(8) Uani 1 1 d . . . . .
H74 H 0.5653 0.1574 0.4544 0.030 Uiso 1 1 calc R . . . .
C23 C 0.5542(2) 0.3149(2) 0.22464(17) 0.0260(8) Uani 1 1 d . . . . .
H23A H 0.5915 0.3044 0.2624 0.039 Uiso 1 1 calc GR . . . .
H23B H 0.6002 0.3451 0.2062 0.039 Uiso 1 1 calc GR . . . .
H23C H 0.5212 0.2627 0.1910 0.039 Uiso 1 1 calc GR . . . .
C66 C 0.5198(2) 0.4484(2) 0.80987(18) 0.0292(8) Uani 1 1 d . . . . .
H66A H 0.4722 0.4858 0.8135 0.044 Uiso 1 1 calc GR . . . .
H66B H 0.5777 0.4706 0.7952 0.044 Uiso 1 1 calc GR . . . .
H66C H 0.5417 0.4423 0.8529 0.044 Uiso 1 1 calc GR . . . .
C61 C 0.3211(3) 0.2619(2) 0.85641(16) 0.0237(8) Uani 1 1 d . . . . .
H61 H 0.3346 0.2437 0.8933 0.028 Uiso 1 1 calc R . . . .
C25 C 0.1122(2) 0.2468(2) 0.23908(15) 0.0213(7) Uani 1 1 d . . . . .
H25 H 0.1040 0.2525 0.1943 0.026 Uiso 1 1 calc R . . . .
C50 C -0.0238(3) 0.3729(2) 0.48970(16) 0.0272(8) Uani 1 1 d . . . . .
H50 H -0.0943 0.3567 0.4789 0.033 Uiso 1 1 calc R . . . .
C35 C 0.1091(2) 0.1079(2) -0.09618(16) 0.0254(8) Uani 1 1 d . . . . .
H35A H 0.1264 0.1676 -0.0761 0.038 Uiso 1 1 calc GR . . . .
H35B H 0.0399 0.0891 -0.0944 0.038 Uiso 1 1 calc GR . . . .
H35C H 0.1166 0.0924 -0.1422 0.038 Uiso 1 1 calc GR . . . .
C82 C 0.3519(3) 0.0014(2) 0.58627(17) 0.0321(9) Uani 1 1 d . . . . .
H82A H 0.3386 -0.0128 0.5382 0.048 Uiso 1 1 calc GR . . . .
H82B H 0.3311 -0.0474 0.5980 0.048 Uiso 1 1 calc GR . . . .
H82C H 0.4234 0.0220 0.6038 0.048 Uiso 1 1 calc GR . . . .
C78 C 0.1545(3) -0.02571(19) 0.42661(16) 0.0244(8) Uani 1 1 d . . . . .
H78A H 0.1617 -0.0460 0.3806 0.037 Uiso 1 1 calc GR . . . .
H78B H 0.0847 -0.0407 0.4292 0.037 Uiso 1 1 calc GR . . . .
H78C H 0.1967 -0.0501 0.4530 0.037 Uiso 1 1 calc GR . . . .
C55 C -0.0269(2) 0.3457(2) 0.59657(17) 0.0274(8) Uani 1 1 d . . . . .
H55 H 0.0235 0.3476 0.6355 0.033 Uiso 1 1 calc R . . . .
C19 C 0.3594(3) 0.2410(2) 0.34127(17) 0.0299(9) Uani 1 1 d . . . . .
H19 H 0.3814 0.2202 0.3756 0.036 Uiso 1 1 calc R . . . .
C65 C 0.5478(2) 0.3097(2) 0.74972(18) 0.0294(8) Uani 1 1 d . . . . .
H65A H 0.5789 0.3068 0.7923 0.044 Uiso 1 1 calc GR . . . .
H65B H 0.5989 0.3328 0.7302 0.044 Uiso 1 1 calc GR . . . .
H65C H 0.5160 0.2546 0.7203 0.044 Uiso 1 1 calc GR . . . .
C83 C 0.3165(3) 0.1040(2) 0.70812(15) 0.0246(8) Uani 1 1 d . . . . .
H83A H 0.3873 0.1291 0.7232 0.037 Uiso 1 1 calc GR . . . .
H83B H 0.3042 0.0540 0.7197 0.037 Uiso 1 1 calc GR . . . .
H83C H 0.2761 0.1426 0.7293 0.037 Uiso 1 1 calc GR . . . .
C14 C -0.0894(3) 0.2323(2) 0.07298(18) 0.0289(8) Uani 1 1 d . . . . .
H14A H -0.1424 0.2268 0.0356 0.043 Uiso 1 1 calc GR . . . .
H14B H -0.1185 0.2152 0.1062 0.043 Uiso 1 1 calc GR . . . .
H14C H -0.0414 0.1977 0.0578 0.043 Uiso 1 1 calc GR . . . .
C84 C 0.1518(3) 0.0366(2) 0.59870(17) 0.0316(9) Uani 1 1 d . . . . .
H84A H 0.1136 0.0811 0.6043 0.047 Uiso 1 1 calc GR . . . .
H84B H 0.1354 0.0048 0.6272 0.047 Uiso 1 1 calc GR . . . .
H84C H 0.1350 0.0008 0.5527 0.047 Uiso 1 1 calc GR . . . .
C48 C 0.1274(3) 0.4209(2) 0.46048(16) 0.0285(8) Uani 1 1 d . . . . .
H48 H 0.1599 0.4372 0.4298 0.034 Uiso 1 1 calc R . . . .
C15 C -0.1080(3) 0.3763(2) 0.13057(18) 0.0309(9) Uani 1 1 d . . . . .
H15A H -0.0723 0.4331 0.1507 0.046 Uiso 1 1 calc GR . . . .
H15B H -0.1353 0.3580 0.1639 0.046 Uiso 1 1 calc GR . . . .
H15C H -0.1626 0.3730 0.0948 0.046 Uiso 1 1 calc GR . . . .
C69 C 0.0457(3) 0.3438(2) 0.77351(18) 0.0285(8) Uani 1 1 d . . . . .
H69A H 0.0443 0.3439 0.8185 0.043 Uiso 1 1 calc GR . . . .
H69B H -0.0226 0.3368 0.7494 0.043 Uiso 1 1 calc GR . . . .
H69C H 0.0843 0.3958 0.7751 0.043 Uiso 1 1 calc GR . . . .
C49 C 0.0257(3) 0.3976(2) 0.44610(16) 0.0306(9) Uani 1 1 d . . . . .
H49 H -0.0113 0.3984 0.4058 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5287(2) 0.4450(2) 0.30275(18) 0.0285(8) Uani 1 1 d . . . . .
H24A H 0.4796 0.4791 0.3165 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.5788 0.4751 0.2869 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.5613 0.4313 0.3403 0.043 Uiso 1 1 calc GR . . . .
C41 C 0.3577(3) 0.0976(2) 0.18710(17) 0.0309(9) Uani 1 1 d . . . . .
H41A H 0.4280 0.1239 0.1976 0.046 Uiso 1 1 calc GR . . . .
H41B H 0.3517 0.0466 0.1977 0.046 Uiso 1 1 calc GR . . . .
H41C H 0.3199 0.1345 0.2131 0.046 Uiso 1 1 calc GR . . . .
C36 C 0.1487(3) -0.0257(2) -0.08689(17) 0.0287(8) Uani 1 1 d . . . . .
H36A H 0.1488 -0.0438 -0.1341 0.043 Uiso 1 1 calc GR . . . .
H36B H 0.0818 -0.0425 -0.0800 0.043 Uiso 1 1 calc GR . . . .
H36C H 0.1965 -0.0505 -0.0646 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.2587(3) 0.2275(2) 0.31464(16) 0.0294(8) Uani 1 1 d . . . . .
H20 H 0.2128 0.1958 0.3299 0.035 Uiso 1 1 calc R . . . .
C52 C 0.2970(3) 0.4458(2) 0.53329(17) 0.0328(9) Uani 1 1 d . . . . .
H52 H 0.3230 0.4517 0.5803 0.039 Uiso 1 1 calc R . . . .
C27 C 0.0644(3) 0.3121(2) 0.28131(19) 0.0367(10) Uani 1 1 d . . . . .
H27A H 0.0714 0.3083 0.3258 0.055 Uiso 1 1 calc GR . . . .
H27B H -0.0065 0.3035 0.2617 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.0975 0.3664 0.2837 0.055 Uiso 1 1 calc GR . . . .
C68 C 0.0298(3) 0.1916(2) 0.73285(19) 0.0310(9) Uani 1 1 d . . . . .
H68A H 0.0648 0.1466 0.7158 0.046 Uiso 1 1 calc GR . . . .
H68B H -0.0340 0.1831 0.7028 0.046 Uiso 1 1 calc GR . . . .
H68C H 0.0178 0.1929 0.7764 0.046 Uiso 1 1 calc GR . . . .
C39 C 0.6131(3) 0.2072(2) 0.07098(18) 0.0335(9) Uani 1 1 d . . . . .
H39A H 0.5837 0.1648 0.0872 0.050 Uiso 1 1 calc GR . . . .
H39B H 0.6617 0.2488 0.1069 0.050 Uiso 1 1 calc GR . . . .
H39C H 0.6465 0.1823 0.0353 0.050 Uiso 1 1 calc GR . . . .
C79 C 0.5444(3) 0.2243(2) 0.57450(19) 0.0378(10) Uani 1 1 d . U . . .
H79 H 0.5110 0.2410 0.6129 0.045 Uiso 1 1 calc R . . . .
C26 C 0.0565(3) 0.1614(2) 0.23139(18) 0.0341(9) Uani 1 1 d . . . . .
H26A H 0.0913 0.1197 0.2076 0.051 Uiso 1 1 calc GR . . . .
H26B H -0.0116 0.1529 0.2066 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.0544 0.1568 0.2750 0.051 Uiso 1 1 calc GR . . . .
C40 C 0.3817(3) 0.0067(2) 0.0569(2) 0.0328(9) Uani 1 1 d . . . . .
H40A H 0.3578 -0.0067 0.0094 0.049 Uiso 1 1 calc GR . . . .
H40B H 0.3746 -0.0436 0.0684 0.049 Uiso 1 1 calc GR . . . .
H40C H 0.4520 0.0333 0.0688 0.049 Uiso 1 1 calc GR . . . .
C57 C -0.0970(3) 0.4043(3) 0.6213(2) 0.0393(10) Uani 1 1 d . . . . .
H57A H -0.0579 0.4594 0.6448 0.059 Uiso 1 1 calc GR . . . .
H57B H -0.1327 0.3853 0.6512 0.059 Uiso 1 1 calc GR . . . .
H57C H -0.1451 0.4057 0.5837 0.059 Uiso 1 1 calc GR . . . .
C56 C -0.0853(3) 0.2574(2) 0.5653(2) 0.0437(11) Uani 1 1 d . . . . .
H56A H -0.1375 0.2544 0.5282 0.066 Uiso 1 1 calc GR . . . .
H56B H -0.1160 0.2408 0.5982 0.066 Uiso 1 1 calc GR . . . .
H56C H -0.0398 0.2206 0.5495 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.2747(3) 0.5545(2) 0.0455(2) 0.0392(10) Uani 1 1 d . . . . .
H12A H 0.2479 0.5552 0.0013 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.3451 0.5812 0.0588 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.2370 0.5840 0.0767 0.059 Uiso 1 1 calc GR . . . .
C38 C 0.5757(3) 0.3167(2) 0.02312(19) 0.0356(9) Uani 1 1 d . . . . .
H38A H 0.6144 0.2955 -0.0104 0.053 Uiso 1 1 calc GR . . . .
H38B H 0.6194 0.3595 0.0610 0.053 Uiso 1 1 calc GR . . . .
H38C H 0.5219 0.3398 0.0046 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.3264(3) 0.4181(3) 0.0002(2) 0.0478(12) Uani 1 1 d . . . . .
H11A H 0.3237 0.3636 0.0046 0.072 Uiso 1 1 calc GR . . . .
H11B H 0.3958 0.4471 0.0125 0.072 Uiso 1 1 calc GR . . . .
H11C H 0.2992 0.4126 -0.0456 0.072 Uiso 1 1 calc GR . . . .
C53 C 0.3428(3) 0.3782(3) 0.4891(3) 0.0601(14) Uani 1 1 d . . . . .
H53A H 0.3224 0.3262 0.4964 0.090 Uiso 1 1 calc GR . . . .
H53B H 0.4157 0.3935 0.5002 0.090 Uiso 1 1 calc GR . . . .
H53C H 0.3191 0.3721 0.4427 0.090 Uiso 1 1 calc GR . . . .
C81 C 0.6252(3) 0.1790(3) 0.5918(2) 0.0582(13) Uani 1 1 d . U . . .
H81A H 0.5951 0.1301 0.6004 0.087 Uiso 1 1 calc GR . . . .
H81B H 0.6730 0.2149 0.6312 0.087 Uiso 1 1 calc GR . . . .
H81C H 0.6597 0.1626 0.5550 0.087 Uiso 1 1 calc GR . . . .
C54 C 0.3311(4) 0.5262(3) 0.5232(2) 0.0592(14) Uani 1 1 d . . . . .
H54A H 0.3110 0.5205 0.4766 0.089 Uiso 1 1 calc GR . . . .
H54B H 0.4039 0.5416 0.5366 0.089 Uiso 1 1 calc GR . . . .
H54C H 0.3005 0.5688 0.5499 0.089 Uiso 1 1 calc GR . . . .
C80 C 0.5919(4) 0.3014(3) 0.5640(3) 0.0775(17) Uani 1 1 d . U . . .
H80A H 0.6307 0.2870 0.5294 0.116 Uiso 1 1 calc GR . . . .
H80B H 0.6361 0.3375 0.6051 0.116 Uiso 1 1 calc GR . . . .
H80C H 0.5397 0.3298 0.5509 0.116 Uiso 1 1 calc GR . . . .
Ga3 Ga 0.2539(5) 0.8397(4) 0.7066(3) 0.0386(11) Uani 0.297(4) 1 d . U P A 2
Cl14 Cl 0.1485(3) 0.9194(4) 0.7097(4) 0.0634(18) Uani 0.297(4) 1 d . U P A 2
Cl16 Cl 0.2197(14) 0.7756(11) 0.7625(7) 0.061(3) Uani 0.297(4) 1 d . U P A 2
Cl13 Cl 0.4041(14) 0.9131(12) 0.7458(7) 0.036(3) Uani 0.297(4) 1 d . U P A 2
Cl15 Cl 0.2525(6) 0.7634(8) 0.6093(4) 0.152(4) Uani 0.297(4) 1 d . U P A 2


_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 Cl5 2.1780(8) . ?
Ga1 Cl4 2.1706(9) . ?
Ga1 Cl6 2.1537(9) . ?
Ga1 Cl3 2.1858(9) . ?
Ga2 Cl9 2.154(8) . ?
Ga2 Cl11 2.216(7) . ?
Ga2 Cl12 2.171(3) . ?
Ga2 Cl10 2.172(3) . ?
Cl8 C45 1.699(3) . ?
P1 P2 2.1509(10) . ?
P1 C1 1.799(3) . ?
P4 P5 2.1555(11) . ?
P4 C43 1.799(3) . ?
Cl2 C3 1.696(3) . ?
P2 P3 2.2078(11) . ?
P2 C28 1.866(3) . ?
Cl7 C44 1.686(3) . ?
P5 P6 2.2044(12) . ?
P5 C70 1.865(3) . ?
P3 C42 1.801(3) . ?
P3 C41 1.789(3) . ?
P3 C40 1.809(3) . ?
P6 C82 1.798(3) . ?
P6 C83 1.789(3) . ?
P6 C84 1.800(4) . ?
Cl1 C2 1.685(3) . ?
N4 C43 1.377(3) . ?
N4 C45 1.396(4) . ?
N4 C58 1.451(4) . ?
N2 C1 1.376(3) . ?
N2 C16 1.454(4) . ?
N2 C3 1.399(4) . ?
N3 C43 1.366(4) . ?
N3 C44 1.386(3) . ?
N3 C46 1.456(4) . ?
N1 C1 1.374(4) . ?
N1 C4 1.449(4) . ?
N1 C2 1.389(3) . ?
C44 C45 1.337(4) . ?
C58 C63 1.410(4) . ?
C58 C59 1.399(4) . ?
C9 C4 1.402(4) . ?
C9 C13 1.517(4) . ?
C9 C8 1.394(4) . ?
C29 C28 1.420(4) . ?
C29 C34 1.518(4) . ?
C29 C30 1.398(4) . ?
C46 C47 1.391(4) . ?
C46 C51 1.401(4) . ?
C16 C17 1.396(4) . ?
C16 C21 1.403(4) . ?
C33 C28 1.410(4) . ?
C33 C32 1.401(4) . ?
C33 C37 1.526(4) . ?
C17 C22 1.524(4) . ?
C17 C18 1.390(4) . ?
C4 C5 1.393(4) . ?
C71 C76 1.519(4) . ?
C71 C70 1.418(4) . ?
C71 C72 1.394(4) . ?
C3 C2 1.331(4) . ?
C63 C67 1.510(4) . ?
C63 C62 1.391(4) . ?
C5 C10 1.512(4) . ?
C5 C6 1.391(4) . ?
C76 H76 1.0000 . ?
C76 C77 1.535(4) . ?
C76 C78 1.537(4) . ?
C47 C48 1.395(4) . ?
C47 C52 1.519(5) . ?
C59 C64 1.519(4) . ?
C59 C60 1.401(4) . ?
C64 H64 1.0000 . ?
C64 C66 1.538(4) . ?
C64 C65 1.527(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.528(5) . ?
C13 C15 1.526(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.534(4) . ?
C34 C36 1.538(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.529(4) . ?
C22 C24 1.539(4) . ?
C67 H67 1.0000 . ?
C67 C69 1.529(4) . ?
C67 C68 1.536(4) . ?
C51 C50 1.389(4) . ?
C51 C55 1.514(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.374(5) . ?
C70 C75 1.411(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.375(4) . ?
C10 H10 1.0000 . ?
C10 C12 1.528(5) . ?
C10 C11 1.513(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.383(5) . ?
C30 H30 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.381(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(5) . ?
C7 H7 0.9500 . ?
C21 C25 1.512(4) . ?
C21 C20 1.396(5) . ?
C37 H37 1.0000 . ?
C37 C39 1.528(5) . ?
C37 C38 1.525(5) . ?
C75 C74 1.394(4) . ?
C75 C79 1.526(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.373(5) . ?
C74 H74 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C61 H61 0.9500 . ?
C25 H25 1.0000 . ?
C25 C27 1.523(5) . ?
C25 C26 1.533(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.385(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C57 1.532(5) . ?
C55 C56 1.536(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.370(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C49 H49 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C20 H20 0.9500 . ?
C52 H52 1.0000 . ?
C52 C53 1.550(6) . ?
C52 C54 1.511(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C79 H79 1.0000 . ?
C79 C81 1.512(6) . ?
C79 C80 1.514(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
Ga3 Cl14 2.132(7) . ?
Ga3 Cl16 1.950(19) . ?
Ga3 Cl13 2.19(2) . ?
Ga3 Cl15 2.129(8) . ?

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
Cl5 Ga1 Cl3 107.99(4) . . ?
Cl4 Ga1 Cl5 109.32(3) . . ?
Cl4 Ga1 Cl3 107.39(4) . . ?
Cl6 Ga1 Cl5 111.06(4) . . ?
Cl6 Ga1 Cl4 111.17(4) . . ?
Cl6 Ga1 Cl3 109.79(4) . . ?
Cl9 Ga2 Cl11 111.6(2) . . ?
Cl9 Ga2 Cl12 106.6(3) . . ?
Cl9 Ga2 Cl10 109.4(2) . . ?
Cl12 Ga2 Cl11 110.79(16) . . ?
Cl12 Ga2 Cl10 108.79(12) . . ?
Cl10 Ga2 Cl11 109.6(2) . . ?
C1 P1 P2 100.52(9) . . ?
C43 P4 P5 100.60(10) . . ?
P1 P2 P3 106.78(4) . . ?
C28 P2 P1 106.69(10) . . ?
C28 P2 P3 98.84(10) . . ?
P4 P5 P6 104.88(4) . . ?
C70 P5 P4 106.15(10) . . ?
C70 P5 P6 100.38(10) . . ?
C42 P3 P2 117.00(11) . . ?
C42 P3 C40 109.79(16) . . ?
C41 P3 P2 106.64(12) . . ?
C41 P3 C42 105.45(17) . . ?
C41 P3 C40 106.78(18) . . ?
C40 P3 P2 110.53(13) . . ?
C82 P6 P5 111.09(13) . . ?
C82 P6 C84 109.53(18) . . ?
C83 P6 P5 107.25(12) . . ?
C83 P6 C82 106.06(16) . . ?
C83 P6 C84 105.74(17) . . ?
C84 P6 P5 116.51(13) . . ?
C43 N4 C45 108.5(2) . . ?
C43 N4 C58 129.8(2) . . ?
C45 N4 C58 119.6(2) . . ?
C1 N2 C16 129.4(2) . . ?
C1 N2 C3 108.8(2) . . ?
C3 N2 C16 120.3(2) . . ?
C43 N3 C44 110.6(2) . . ?
C43 N3 C46 126.0(2) . . ?
C44 N3 C46 122.9(2) . . ?
C1 N1 C4 125.2(2) . . ?
C1 N1 C2 110.1(2) . . ?
C2 N1 C4 124.5(2) . . ?
N4 C43 P4 135.0(2) . . ?
N3 C43 P4 118.9(2) . . ?
N3 C43 N4 105.5(2) . . ?
N3 C44 Cl7 123.7(2) . . ?
C45 C44 Cl7 129.5(2) . . ?
C45 C44 N3 106.7(2) . . ?
N4 C45 Cl8 123.0(2) . . ?
C44 C45 Cl8 128.3(2) . . ?
C44 C45 N4 108.7(2) . . ?
N2 C1 P1 135.2(2) . . ?
N1 C1 P1 118.8(2) . . ?
N1 C1 N2 105.4(2) . . ?
C63 C58 N4 116.7(3) . . ?
C59 C58 N4 119.2(3) . . ?
C59 C58 C63 123.3(3) . . ?
C4 C9 C13 123.0(3) . . ?
C8 C9 C4 116.3(3) . . ?
C8 C9 C13 120.6(3) . . ?
C28 C29 C34 124.4(3) . . ?
C30 C29 C28 118.3(3) . . ?
C30 C29 C34 117.2(3) . . ?
C47 C46 N3 118.7(3) . . ?
C47 C46 C51 123.6(3) . . ?
C51 C46 N3 117.7(3) . . ?
C17 C16 N2 118.8(3) . . ?
C17 C16 C21 123.2(3) . . ?
C21 C16 N2 117.2(3) . . ?
C28 C33 C37 124.4(3) . . ?
C32 C33 C28 118.9(3) . . ?
C32 C33 C37 116.7(3) . . ?
C16 C17 C22 123.5(3) . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 C22 118.6(3) . . ?
C9 C4 N1 117.4(3) . . ?
C5 C4 N1 118.5(3) . . ?
C5 C4 C9 124.1(3) . . ?
C70 C71 C76 124.7(3) . . ?
C72 C71 C76 116.8(3) . . ?
C72 C71 C70 118.5(3) . . ?
N2 C3 Cl2 123.3(2) . . ?
C2 C3 Cl2 128.2(2) . . ?
C2 C3 N2 108.5(2) . . ?
C58 C63 C67 122.2(3) . . ?
C62 C63 C58 116.8(3) . . ?
C62 C63 C67 121.0(3) . . ?
C29 C28 P2 125.0(2) . . ?
C33 C28 P2 115.1(2) . . ?
C33 C28 C29 119.8(3) . . ?
C4 C5 C10 122.6(3) . . ?
C6 C5 C4 116.3(3) . . ?
C6 C5 C10 121.1(3) . . ?
C71 C76 H76 107.8 . . ?
C71 C76 C77 111.5(3) . . ?
C71 C76 C78 111.9(3) . . ?
C77 C76 H76 107.8 . . ?
C77 C76 C78 109.9(3) . . ?
C78 C76 H76 107.8 . . ?
C46 C47 C48 116.7(3) . . ?
C46 C47 C52 123.2(3) . . ?
C48 C47 C52 120.1(3) . . ?
C58 C59 C64 123.6(3) . . ?
C58 C59 C60 116.9(3) . . ?
C60 C59 C64 119.4(3) . . ?
C59 C64 H64 108.4 . . ?
C59 C64 C66 111.5(3) . . ?
C59 C64 C65 111.6(3) . . ?
C66 C64 H64 108.4 . . ?
C65 C64 H64 108.4 . . ?
C65 C64 C66 108.4(3) . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C14 112.7(3) . . ?
C9 C13 C15 110.3(3) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 110.5(3) . . ?
N1 C2 Cl1 122.7(2) . . ?
C3 C2 Cl1 130.0(2) . . ?
C3 C2 N1 107.2(2) . . ?
C29 C34 H34 107.7 . . ?
C29 C34 C35 110.9(3) . . ?
C29 C34 C36 112.5(3) . . ?
C35 C34 H34 107.7 . . ?
C35 C34 C36 110.1(3) . . ?
C36 C34 H34 107.7 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.3(3) . . ?
C31 C32 H32 119.3 . . ?
C17 C22 H22 108.8 . . ?
C17 C22 C23 111.0(3) . . ?
C17 C22 C24 110.9(3) . . ?
C23 C22 H22 108.8 . . ?
C23 C22 C24 108.6(3) . . ?
C24 C22 H22 108.8 . . ?
C63 C67 H67 107.7 . . ?
C63 C67 C69 111.9(3) . . ?
C63 C67 C68 112.3(3) . . ?
C69 C67 H67 107.7 . . ?
C69 C67 C68 109.2(3) . . ?
C68 C67 H67 107.7 . . ?
C46 C51 C55 123.0(3) . . ?
C50 C51 C46 117.0(3) . . ?
C50 C51 C55 120.0(3) . . ?
P3 C42 H42A 109.5 . . ?
P3 C42 H42B 109.5 . . ?
P3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C71 C70 P5 125.2(2) . . ?
C75 C70 P5 115.2(2) . . ?
C75 C70 C71 119.6(3) . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C5 C10 H10 107.4 . . ?
C5 C10 C12 110.8(3) . . ?
C5 C10 C11 111.5(3) . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 112.2(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C63 C62 H62 119.3 . . ?
C61 C62 C63 121.4(3) . . ?
C61 C62 H62 119.3 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(3) . . ?
C31 C30 H30 119.1 . . ?
C71 C72 H72 119.1 . . ?
C73 C72 C71 121.8(3) . . ?
C73 C72 H72 119.1 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.1(3) . . ?
C61 C60 H60 119.5 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C16 C21 C25 122.9(3) . . ?
C20 C21 C16 116.1(3) . . ?
C20 C21 C25 120.9(3) . . ?
C33 C37 H37 107.9 . . ?
C33 C37 C39 110.7(3) . . ?
C39 C37 H37 107.9 . . ?
C38 C37 C33 111.9(3) . . ?
C38 C37 H37 107.9 . . ?
C38 C37 C39 110.4(3) . . ?
C70 C75 C79 124.3(3) . . ?
C74 C75 C70 119.1(3) . . ?
C74 C75 C79 116.5(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C73 H73 120.3 . . ?
C74 C73 C72 119.4(3) . . ?
C74 C73 H73 120.3 . . ?
C75 C74 H74 119.2 . . ?
C73 C74 C75 121.5(3) . . ?
C73 C74 H74 119.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C61 H61 119.7 . . ?
C60 C61 C62 120.5(3) . . ?
C60 C61 H61 119.7 . . ?
C21 C25 H25 107.4 . . ?
C21 C25 C27 111.5(3) . . ?
C21 C25 C26 113.0(3) . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 109.9(3) . . ?
C26 C25 H25 107.4 . . ?
C51 C50 H50 119.6 . . ?
C49 C50 C51 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P6 C82 H82A 109.5 . . ?
P6 C82 H82B 109.5 . . ?
P6 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C51 C55 H55 107.9 . . ?
C51 C55 C57 111.4(3) . . ?
C51 C55 C56 111.3(3) . . ?
C57 C55 H55 107.9 . . ?
C57 C55 C56 110.3(3) . . ?
C56 C55 H55 107.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
P6 C83 H83A 109.5 . . ?
P6 C83 H83B 109.5 . . ?
P6 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P6 C84 H84A 109.5 . . ?
P6 C84 H84B 109.5 . . ?
P6 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48 119.3 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 H49 119.7 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P3 C41 H41A 109.5 . . ?
P3 C41 H41B 109.5 . . ?
P3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C47 C52 H52 108.1 . . ?
C47 C52 C53 110.3(3) . . ?
C53 C52 H52 108.1 . . ?
C54 C52 C47 112.9(3) . . ?
C54 C52 H52 108.1 . . ?
C54 C52 C53 109.1(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C75 C79 H79 107.9 . . ?
C81 C79 C75 111.6(3) . . ?
C81 C79 H79 107.9 . . ?
C81 C79 C80 109.1(4) . . ?
C80 C79 C75 112.2(4) . . ?
C80 C79 H79 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P3 C40 H40A 109.5 . . ?
P3 C40 H40B 109.5 . . ?
P3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Cl14 Ga3 Cl13 109.2(6) . . ?
Cl16 Ga3 Cl14 105.7(6) . . ?
Cl16 Ga3 Cl13 110.5(7) . . ?
Cl16 Ga3 Cl15 111.7(6) . . ?
Cl15 Ga3 Cl14 112.8(4) . . ?
Cl15 Ga3 Cl13 107.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C28 C29 -48.4(3) . . . . ?
P1 P2 C28 C33 134.8(2) . . . . ?
P4 P5 C70 C71 -44.9(3) . . . . ?
P4 P5 C70 C75 134.2(2) . . . . ?
Cl2 C3 C2 Cl1 3.7(5) . . . . ?
Cl2 C3 C2 N1 -178.1(2) . . . . ?
P2 P1 C1 N2 -50.5(3) . . . . ?
P2 P1 C1 N1 140.6(2) . . . . ?
Cl7 C44 C45 Cl8 5.6(5) . . . . ?
Cl7 C44 C45 N4 -177.1(2) . . . . ?
P5 P4 C43 N4 -48.1(3) . . . . ?
P5 P4 C43 N3 142.6(2) . . . . ?
P5 C70 C75 C74 -178.3(3) . . . . ?
P5 C70 C75 C79 2.2(4) . . . . ?
P3 P2 C28 C29 62.2(3) . . . . ?
P3 P2 C28 C33 -114.7(2) . . . . ?
P6 P5 C70 C71 64.0(3) . . . . ?
P6 P5 C70 C75 -116.9(2) . . . . ?
N4 C58 C63 C67 12.8(4) . . . . ?
N4 C58 C63 C62 -166.9(3) . . . . ?
N4 C58 C59 C64 -11.8(4) . . . . ?
N4 C58 C59 C60 167.2(3) . . . . ?
N2 C16 C17 C22 -11.6(4) . . . . ?
N2 C16 C17 C18 167.9(3) . . . . ?
N2 C16 C21 C25 10.1(4) . . . . ?
N2 C16 C21 C20 -168.2(3) . . . . ?
N2 C3 C2 Cl1 -178.9(2) . . . . ?
N2 C3 C2 N1 -0.8(3) . . . . ?
N3 C44 C45 Cl8 -177.9(2) . . . . ?
N3 C44 C45 N4 -0.6(3) . . . . ?
N3 C46 C47 C48 -177.1(3) . . . . ?
N3 C46 C47 C52 4.2(5) . . . . ?
N3 C46 C51 C50 177.0(3) . . . . ?
N3 C46 C51 C55 -1.9(4) . . . . ?
N1 C4 C5 C10 -1.2(4) . . . . ?
N1 C4 C5 C6 178.8(3) . . . . ?
C43 N4 C45 Cl8 177.4(2) . . . . ?
C43 N4 C45 C44 -0.1(3) . . . . ?
C43 N4 C58 C63 -77.6(4) . . . . ?
C43 N4 C58 C59 112.8(3) . . . . ?
C43 N3 C44 Cl7 177.9(2) . . . . ?
C43 N3 C44 C45 1.2(3) . . . . ?
C43 N3 C46 C47 -97.3(4) . . . . ?
C43 N3 C46 C51 85.3(4) . . . . ?
C44 N3 C43 P4 171.0(2) . . . . ?
C44 N3 C43 N4 -1.3(3) . . . . ?
C44 N3 C46 C47 91.7(3) . . . . ?
C44 N3 C46 C51 -85.8(4) . . . . ?
C45 N4 C43 P4 -169.5(2) . . . . ?
C45 N4 C43 N3 0.8(3) . . . . ?
C45 N4 C58 C63 84.0(3) . . . . ?
C45 N4 C58 C59 -85.7(3) . . . . ?
C1 N2 C16 C17 113.4(3) . . . . ?
C1 N2 C16 C21 -76.7(4) . . . . ?
C1 N2 C3 Cl2 178.0(2) . . . . ?
C1 N2 C3 C2 0.5(3) . . . . ?
C1 N1 C4 C9 81.0(4) . . . . ?
C1 N1 C4 C5 -100.9(3) . . . . ?
C1 N1 C2 Cl1 179.1(2) . . . . ?
C1 N1 C2 C3 0.8(3) . . . . ?
C58 N4 C43 P4 -6.4(5) . . . . ?
C58 N4 C43 N3 163.9(3) . . . . ?
C58 N4 C45 Cl8 12.2(4) . . . . ?
C58 N4 C45 C44 -165.2(3) . . . . ?
C58 C63 C67 C69 -94.9(3) . . . . ?
C58 C63 C67 C68 141.9(3) . . . . ?
C58 C63 C62 C61 -0.5(4) . . . . ?
C58 C59 C64 C66 107.4(3) . . . . ?
C58 C59 C64 C65 -131.2(3) . . . . ?
C58 C59 C60 C61 -0.5(4) . . . . ?
C9 C4 C5 C10 176.7(3) . . . . ?
C9 C4 C5 C6 -3.2(4) . . . . ?
C9 C8 C7 C6 -1.6(5) . . . . ?
C46 N3 C43 P4 -1.0(4) . . . . ?
C46 N3 C43 N4 -173.2(3) . . . . ?
C46 N3 C44 Cl7 -9.8(4) . . . . ?
C46 N3 C44 C45 173.5(3) . . . . ?
C46 C47 C48 C49 0.2(5) . . . . ?
C46 C47 C52 C53 106.8(4) . . . . ?
C46 C47 C52 C54 -130.8(4) . . . . ?
C46 C51 C50 C49 0.1(5) . . . . ?
C46 C51 C55 C57 115.9(3) . . . . ?
C46 C51 C55 C56 -120.5(3) . . . . ?
C16 N2 C1 P1 -4.4(5) . . . . ?
C16 N2 C1 N1 165.5(3) . . . . ?
C16 N2 C3 Cl2 10.9(4) . . . . ?
C16 N2 C3 C2 -166.6(3) . . . . ?
C16 C17 C22 C23 -125.9(3) . . . . ?
C16 C17 C22 C24 113.4(3) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C16 C21 C25 C27 -92.4(4) . . . . ?
C16 C21 C25 C26 143.4(3) . . . . ?
C16 C21 C20 C19 0.6(5) . . . . ?
C33 C32 C31 C30 2.9(5) . . . . ?
C17 C16 C21 C25 179.6(3) . . . . ?
C17 C16 C21 C20 1.3(5) . . . . ?
C17 C18 C19 C20 2.2(5) . . . . ?
C4 N1 C1 P1 -2.8(4) . . . . ?
C4 N1 C1 N2 -174.7(2) . . . . ?
C4 N1 C2 Cl1 -6.6(4) . . . . ?
C4 N1 C2 C3 175.1(3) . . . . ?
C4 C9 C13 C14 -125.7(3) . . . . ?
C4 C9 C13 C15 110.2(3) . . . . ?
C4 C9 C8 C7 -0.8(5) . . . . ?
C4 C5 C10 C12 -123.1(3) . . . . ?
C4 C5 C10 C11 111.2(4) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C71 C70 C75 C74 0.9(5) . . . . ?
C71 C70 C75 C79 -178.7(3) . . . . ?
C71 C72 C73 C74 1.1(5) . . . . ?
C3 N2 C1 P1 -169.9(2) . . . . ?
C3 N2 C1 N1 0.0(3) . . . . ?
C3 N2 C16 C17 -82.5(3) . . . . ?
C3 N2 C16 C21 87.4(3) . . . . ?
C63 C58 C59 C64 179.3(3) . . . . ?
C63 C58 C59 C60 -1.7(4) . . . . ?
C63 C62 C61 C60 -1.7(5) . . . . ?
C28 C29 C34 C35 105.5(3) . . . . ?
C28 C29 C34 C36 -130.7(3) . . . . ?
C28 C29 C30 C31 -1.0(5) . . . . ?
C28 C33 C32 C31 -0.5(5) . . . . ?
C28 C33 C37 C39 107.5(3) . . . . ?
C28 C33 C37 C38 -128.9(3) . . . . ?
C5 C6 C7 C8 1.8(5) . . . . ?
C76 C71 C70 P5 1.2(4) . . . . ?
C76 C71 C70 C75 -177.9(3) . . . . ?
C76 C71 C72 C73 177.0(3) . . . . ?
C47 C46 C51 C50 -0.3(5) . . . . ?
C47 C46 C51 C55 -179.3(3) . . . . ?
C47 C48 C49 C50 -0.4(5) . . . . ?
C59 C58 C63 C67 -178.0(3) . . . . ?
C59 C58 C63 C62 2.2(4) . . . . ?
C59 C60 C61 C62 2.2(5) . . . . ?
C64 C59 C60 C61 178.5(3) . . . . ?
C13 C9 C4 N1 4.4(4) . . . . ?
C13 C9 C4 C5 -173.6(3) . . . . ?
C13 C9 C8 C7 176.2(3) . . . . ?
C2 N1 C1 P1 171.4(2) . . . . ?
C2 N1 C1 N2 -0.5(3) . . . . ?
C2 N1 C4 C9 -92.4(3) . . . . ?
C2 N1 C4 C5 85.7(4) . . . . ?
C34 C29 C28 P2 8.2(4) . . . . ?
C34 C29 C28 C33 -175.1(3) . . . . ?
C34 C29 C30 C31 177.7(3) . . . . ?
C32 C33 C28 P2 174.3(2) . . . . ?
C32 C33 C28 C29 -2.7(4) . . . . ?
C32 C33 C37 C39 -72.6(4) . . . . ?
C32 C33 C37 C38 51.1(4) . . . . ?
C32 C31 C30 C29 -2.2(5) . . . . ?
C22 C17 C18 C19 179.2(3) . . . . ?
C67 C63 C62 C61 179.7(3) . . . . ?
C51 C46 C47 C48 0.2(5) . . . . ?
C51 C46 C47 C52 -178.5(3) . . . . ?
C51 C50 C49 C48 0.3(5) . . . . ?
C8 C9 C4 N1 -178.7(3) . . . . ?
C8 C9 C4 C5 3.3(4) . . . . ?
C8 C9 C13 C14 57.5(4) . . . . ?
C8 C9 C13 C15 -66.6(4) . . . . ?
C70 C71 C76 C77 110.6(3) . . . . ?
C70 C71 C76 C78 -125.8(3) . . . . ?
C70 C71 C72 C73 -1.5(5) . . . . ?
C70 C75 C74 C73 -1.3(5) . . . . ?
C70 C75 C79 C81 117.0(4) . . . . ?
C70 C75 C79 C80 -120.1(4) . . . . ?
C10 C5 C6 C7 -179.4(3) . . . . ?
C6 C5 C10 C12 56.8(4) . . . . ?
C6 C5 C10 C11 -68.9(4) . . . . ?
C62 C63 C67 C69 84.9(4) . . . . ?
C62 C63 C67 C68 -38.3(4) . . . . ?
C30 C29 C28 P2 -173.3(2) . . . . ?
C30 C29 C28 C33 3.4(4) . . . . ?
C30 C29 C34 C35 -73.1(3) . . . . ?
C30 C29 C34 C36 50.7(4) . . . . ?
C72 C71 C76 C77 -67.8(4) . . . . ?
C72 C71 C76 C78 55.8(4) . . . . ?
C72 C71 C70 P5 179.6(2) . . . . ?
C72 C71 C70 C75 0.5(5) . . . . ?
C72 C73 C74 C75 0.4(5) . . . . ?
C60 C59 C64 C66 -71.5(4) . . . . ?
C60 C59 C64 C65 49.9(4) . . . . ?
C18 C17 C22 C23 54.6(4) . . . . ?
C18 C17 C22 C24 -66.1(4) . . . . ?
C18 C19 C20 C21 -2.4(6) . . . . ?
C21 C16 C17 C22 179.1(3) . . . . ?
C21 C16 C17 C18 -1.5(4) . . . . ?
C37 C33 C28 P2 -5.7(4) . . . . ?
C37 C33 C28 C29 177.2(3) . . . . ?
C37 C33 C32 C31 179.6(3) . . . . ?
C74 C75 C79 C81 -62.5(5) . . . . ?
C74 C75 C79 C80 60.4(5) . . . . ?
C25 C21 C20 C19 -177.7(3) . . . . ?
C50 C51 C55 C57 -63.0(4) . . . . ?
C50 C51 C55 C56 60.6(4) . . . . ?
C55 C51 C50 C49 179.0(3) . . . . ?
C48 C47 C52 C53 -71.8(4) . . . . ?
C48 C47 C52 C54 50.5(5) . . . . ?
C20 C21 C25 C27 85.9(4) . . . . ?
C20 C21 C25 C26 -38.4(4) . . . . ?
C52 C47 C48 C49 179.0(3) . . . . ?
C79 C75 C74 C73 178.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-04-03
_olex2_date_sample_submission    2015-04-03
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in oil'
_olex2_submission_original_sample_id jjw0328
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT220_jjw0328             
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        7.6 Ratio 
RESPONSE: This is due to motion of an isopropyl group.
;
