# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ph08ph
_database_code_depnum_ccdc_archive 'CCDC 1942669'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H71 B Cl F15 N4 P2, 0.5(C6 D6)'
_chemical_formula_sum            'C75 H71 B Cl D3 F15 N4 P2'
_chemical_formula_weight         1427.60

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.5450(6)
_cell_length_b                   14.3760(10)
_cell_length_c                   19.5043(8)
_cell_angle_alpha                99.475(4)
_cell_angle_beta                 93.788(4)
_cell_angle_gamma                109.582(4)
_cell_volume                     3499.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17925
_cell_measurement_theta_min      3.3220
_cell_measurement_theta_max      76.0020

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.657
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.507
_oxdiff_exptl_absorpt_empirical_full_max 2.155
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            70864
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.329
_diffrn_reflns_theta_max         76.204
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14515
_reflns_number_gt                11103
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
;

 SHELXT-2014/7 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst. (2008), A64, 112-122)'
;
_computing_molecular_graphics    ?
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;


_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Not-disordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond.

 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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+1.6738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14515
_refine_ls_number_parameters     899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.39916(17) 0.62095(17) 0.73640(11) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.52039(17) 0.75409(18) 0.70290(11) 0.0251(4) Uani 1 1 d . . . . .
C101 C 1.0708(5) 0.9578(5) 1.0201(4) 0.121(3) Uani 1 1 d . . . . .
D101 D 1.1207 0.9294 1.0345 0.145 Uiso 1 1 calc R U . . .
C102 C 1.0340(6) 1.0139(5) 1.0705(4) 0.121(2) Uani 1 1 d . . . . .
D102 D 1.0576 1.0220 1.1188 0.145 Uiso 1 1 calc R U . . .
C100 C 1.0359(5) 0.9426(5) 0.9493(4) 0.118(2) Uani 1 1 d . . . . .
D100 D 1.0602 0.9029 0.9153 0.142 Uiso 1 1 calc R U . . .
C3 C 0.52396(18) 0.66535(18) 0.66804(12) 0.0273(4) Uani 1 1 d . . . . .
H3 H 0.5706 0.6597 0.6346 0.033 Uiso 1 1 calc R U . . .
C4 C 0.38707(19) 0.78803(18) 0.78210(12) 0.0283(5) Uani 1 1 d . . . . .
C5 C 0.2988(2) 0.7952(2) 0.74382(13) 0.0331(5) Uani 1 1 d . . . . .
C6 C 0.2527(3) 0.8616(2) 0.77603(16) 0.0464(7) Uani 1 1 d . . . . .
H6 H 0.1925 0.8676 0.7519 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2931(3) 0.9190(3) 0.84260(17) 0.0545(8) Uani 1 1 d . . . . .
H7 H 0.2631 0.9663 0.8627 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3768(3) 0.9075(2) 0.87981(16) 0.0499(7) Uani 1 1 d . . . . .
H8 H 0.4027 0.9463 0.9258 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4247(2) 0.8399(2) 0.85140(13) 0.0362(5) Uani 1 1 d . . . . .
C10 C 0.5069(2) 0.8222(2) 0.89991(13) 0.0387(6) Uani 1 1 d . . . . .
H10 H 0.5340 0.7727 0.8727 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4545(3) 0.7778(3) 0.96033(14) 0.0460(7) Uani 1 1 d . . . . .
H11A H 0.4285 0.8262 0.9878 0.069 Uiso 1 1 calc R U . . .
H11B H 0.5064 0.7638 0.9905 0.069 Uiso 1 1 calc R U . . .
H11C H 0.3953 0.7151 0.9413 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6009(3) 0.9189(3) 0.93163(15) 0.0532(8) Uani 1 1 d . . . . .
H12A H 0.6404 0.9443 0.8942 0.080 Uiso 1 1 calc R U . . .
H12B H 0.6474 0.9041 0.9655 0.080 Uiso 1 1 calc R U . . .
H12C H 0.5748 0.9699 0.9554 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2509(2) 0.7342(2) 0.67102(14) 0.0349(5) Uani 1 1 d . . . . .
H13 H 0.3037 0.7066 0.6510 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1516(2) 0.6448(2) 0.67501(18) 0.0483(7) Uani 1 1 d . . . . .
H14A H 0.1705 0.6015 0.7033 0.072 Uiso 1 1 calc R U . . .
H14B H 0.1211 0.6061 0.6276 0.072 Uiso 1 1 calc R U . . .
H14C H 0.0997 0.6698 0.6967 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2236(2) 0.7967(3) 0.62064(16) 0.0461(7) Uani 1 1 d . . . . .
H15A H 0.1646 0.8166 0.6354 0.069 Uiso 1 1 calc R U . . .
H15B H 0.2036 0.7562 0.5730 0.069 Uiso 1 1 calc R U . . .
H15C H 0.2854 0.8571 0.6215 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4319(2) 0.48201(19) 0.65364(14) 0.0365(6) Uani 1 1 d . . . . .
C17 C 0.3583(2) 0.4430(2) 0.59289(15) 0.0424(6) Uani 1 1 d . . . . .
C18 C 0.3353(3) 0.3426(2) 0.5617(2) 0.0604(10) Uani 1 1 d . . . . .
H18 H 0.2845 0.3128 0.5212 0.072 Uiso 1 1 calc R U . . .
C19 C 0.3857(4) 0.2871(3) 0.5895(3) 0.0737(12) Uani 1 1 d . . . . .
H19 H 0.3666 0.2177 0.5690 0.088 Uiso 1 1 calc R U . . .
C20 C 0.4628(4) 0.3277(3) 0.6457(2) 0.0690(12) Uani 1 1 d . . . . .
H20 H 0.4982 0.2870 0.6620 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4910(3) 0.4298(3) 0.68011(18) 0.0502(8) Uani 1 1 d . . . . .
C22 C 0.5835(3) 0.4801(3) 0.73717(18) 0.0591(9) Uani 1 1 d . . . . .
H22 H 0.5738 0.5410 0.7645 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6866(3) 0.5153(3) 0.70438(19) 0.0607(9) Uani 1 1 d . . . . .
H23A H 0.6944 0.4576 0.6738 0.091 Uiso 1 1 calc R U . . .
H23B H 0.7467 0.5449 0.7416 0.091 Uiso 1 1 calc R U . . .
H23C H 0.6842 0.5659 0.6768 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5940(4) 0.4126(4) 0.7882(3) 0.0941(18) Uani 1 1 d . . . . .
H24A H 0.5278 0.3885 0.8083 0.141 Uiso 1 1 calc R U . . .
H24B H 0.6519 0.4512 0.8259 0.141 Uiso 1 1 calc R U . . .
H24C H 0.6090 0.3549 0.7631 0.141 Uiso 1 1 calc R U . . .
C25 C 0.3069(2) 0.5046(2) 0.55812(14) 0.0448(7) Uani 1 1 d . . . . .
H25 H 0.3188 0.5686 0.5922 0.054 Uiso 1 1 calc R U . . .
C26 C 0.3603(3) 0.5325(3) 0.49326(17) 0.0599(9) Uani 1 1 d . . . . .
H26A H 0.4362 0.5687 0.5073 0.090 Uiso 1 1 calc R U . . .
H26B H 0.3292 0.5756 0.4725 0.090 Uiso 1 1 calc R U . . .
H26C H 0.3494 0.4710 0.4588 0.090 Uiso 1 1 calc R U . . .
C27 C 0.1879(3) 0.4523(3) 0.53708(19) 0.0625(9) Uani 1 1 d . . . . .
H27A H 0.1742 0.3913 0.5014 0.094 Uiso 1 1 calc R U . . .
H27B H 0.1588 0.4980 0.5179 0.094 Uiso 1 1 calc R U . . .
H27C H 0.1543 0.4341 0.5783 0.094 Uiso 1 1 calc R U . . .
C28 C 0.6180(2) 0.96460(19) 0.74590(13) 0.0338(5) Uani 1 1 d . . . . .
C29 C 0.5336(2) 0.99811(19) 0.73989(13) 0.0356(5) Uani 1 1 d . . . . .
C30 C 0.5299(2) 1.0858(2) 0.77960(16) 0.0435(6) Uani 1 1 d . . . . .
C31 C 0.6152(3) 1.1454(2) 0.82859(16) 0.0462(7) Uani 1 1 d . . . . .
C32 C 0.7023(2) 1.1187(2) 0.83545(15) 0.0438(6) Uani 1 1 d . . . . .
C33 C 0.7034(2) 1.0311(2) 0.79435(14) 0.0386(6) Uani 1 1 d . . . . .
C34 C 0.72043(19) 0.8308(2) 0.70442(14) 0.0343(5) Uani 1 1 d . . . . .
C35 C 0.7462(2) 0.8074(2) 0.76834(14) 0.0393(6) Uani 1 1 d . . . . .
C36 C 0.8261(2) 0.7717(3) 0.78372(17) 0.0506(7) Uani 1 1 d . . . . .
C37 C 0.8877(2) 0.7572(3) 0.73236(18) 0.0560(9) Uani 1 1 d . . . . .
C38 C 0.8664(2) 0.7771(3) 0.66812(16) 0.0469(7) Uani 1 1 d . . . . .
C39 C 0.7845(2) 0.8126(2) 0.65496(14) 0.0373(6) Uani 1 1 d . . . . .
C40 C 0.5961(2) 0.88465(19) 0.61359(13) 0.0317(5) Uani 1 1 d . . . . .
C41 C 0.5102(2) 0.8367(2) 0.56237(13) 0.0330(5) Uani 1 1 d . . . . .
C42 C 0.5019(2) 0.8640(2) 0.49795(14) 0.0387(6) Uani 1 1 d . . . . .
C43 C 0.5835(3) 0.9428(2) 0.48276(15) 0.0438(7) Uani 1 1 d . . . . .
C44 C 0.6695(3) 0.9935(2) 0.53136(16) 0.0443(7) Uani 1 1 d . . . . .
C45 C 0.6745(2) 0.9658(2) 0.59545(15) 0.0398(6) Uani 1 1 d . . . . .
C46 C 0.1264(2) 0.3576(2) 0.77840(13) 0.0358(5) Uani 1 1 d . . . . .
C47 C -0.0255(2) 0.2355(3) 0.78829(17) 0.0520(8) Uani 1 1 d . . . . .
H47 H -0.0878 0.1774 0.7764 0.062 Uiso 1 1 calc R U . . .
C48 C 0.0115(3) 0.2942(3) 0.85178(17) 0.0553(8) Uani 1 1 d . . . . .
H48 H -0.0201 0.2858 0.8934 0.066 Uiso 1 1 calc R U . . .
C49 C 0.0339(2) 0.2323(2) 0.66937(14) 0.0360(5) Uani 1 1 d . . . . .
C50 C 0.0775(2) 0.1582(2) 0.65016(17) 0.0437(6) Uani 1 1 d . . . . .
C51 C 0.0705(3) 0.1195(2) 0.57910(19) 0.0541(8) Uani 1 1 d . . . . .
H51 H 0.1000 0.0694 0.5645 0.065 Uiso 1 1 calc R U . . .
C52 C 0.0218(3) 0.1527(3) 0.53034(18) 0.0576(8) Uani 1 1 d . . . . .
H52 H 0.0193 0.1267 0.4820 0.069 Uiso 1 1 calc R U . . .
C53 C -0.0244(3) 0.2245(3) 0.55040(17) 0.0530(8) Uani 1 1 d . . . . .
H53 H -0.0597 0.2454 0.5155 0.064 Uiso 1 1 calc R U . . .
C54 C -0.0199(2) 0.2661(2) 0.62065(16) 0.0418(6) Uani 1 1 d . . . . .
C55 C -0.0729(3) 0.3411(3) 0.64484(19) 0.0537(8) Uani 1 1 d . . . . .
H55 H -0.0281 0.3892 0.6875 0.064 Uiso 1 1 calc R U . . .
C56 C -0.1825(3) 0.2861(3) 0.6656(3) 0.0727(11) Uani 1 1 d . . . . .
H56A H -0.2274 0.2375 0.6248 0.109 Uiso 1 1 calc R U . . .
H56B H -0.2154 0.3354 0.6821 0.109 Uiso 1 1 calc R U . . .
H56C H -0.1741 0.2505 0.7031 0.109 Uiso 1 1 calc R U . . .
C57 C -0.0869(3) 0.4021(3) 0.5906(2) 0.0681(11) Uani 1 1 d . . . . .
H57A H -0.0195 0.4310 0.5728 0.102 Uiso 1 1 calc R U . . .
H57B H -0.1099 0.4565 0.6123 0.102 Uiso 1 1 calc R U . . .
H57C H -0.1402 0.3582 0.5517 0.102 Uiso 1 1 calc R U . . .
C58 C 0.1269(3) 0.1172(3) 0.7052(2) 0.0567(8) Uani 1 1 d . . . . .
H58 H 0.1421 0.1657 0.7509 0.068 Uiso 1 1 calc R U . . .
C59 C 0.2295(3) 0.1030(4) 0.6878(4) 0.105(2) Uani 1 1 d . . . . .
H59A H 0.2179 0.0614 0.6408 0.157 Uiso 1 1 calc R U . . .
H59B H 0.2529 0.0697 0.7223 0.157 Uiso 1 1 calc R U . . .
H59C H 0.2838 0.1689 0.6893 0.157 Uiso 1 1 calc R U . . .
C60 C 0.0485(3) 0.0160(3) 0.7138(3) 0.0702(11) Uani 1 1 d . . . . .
H60A H -0.0174 0.0245 0.7262 0.105 Uiso 1 1 calc R U . . .
H60B H 0.0789 -0.0083 0.7511 0.105 Uiso 1 1 calc R U . . .
H60C H 0.0337 -0.0331 0.6697 0.105 Uiso 1 1 calc R U . . .
C61 C 0.1721(2) 0.4380(2) 0.90684(14) 0.0409(6) Uani 1 1 d . . . . .
C62 C 0.2377(3) 0.4018(2) 0.94531(15) 0.0459(7) Uani 1 1 d . . . . .
C63 C 0.2983(3) 0.4660(2) 1.00624(15) 0.0509(7) Uani 1 1 d . . . . .
H63 H 0.3441 0.4446 1.0336 0.061 Uiso 1 1 calc R U . . .
C64 C 0.2926(3) 0.5599(3) 1.02726(15) 0.0550(8) Uani 1 1 d . . . . .
H64 H 0.3352 0.6030 1.0686 0.066 Uiso 1 1 calc R U . . .
C65 C 0.2252(3) 0.5926(3) 0.98873(16) 0.0499(7) Uani 1 1 d . . . . .
H65 H 0.2213 0.6572 1.0047 0.060 Uiso 1 1 calc R U . . .
C66 C 0.1633(2) 0.5321(2) 0.92697(15) 0.0443(6) Uani 1 1 d . . . . .
C67 C 0.0883(3) 0.5668(3) 0.88458(17) 0.0522(8) Uani 1 1 d . . . . .
H67 H 0.0821 0.5338 0.8344 0.063 Uiso 1 1 calc R U . . .
C68 C 0.1287(3) 0.6805(3) 0.8885(2) 0.0608(9) Uani 1 1 d . . . . .
H68A H 0.1293 0.7150 0.9363 0.091 Uiso 1 1 calc R U . . .
H68B H 0.0821 0.6974 0.8559 0.091 Uiso 1 1 calc R U . . .
H68C H 0.2005 0.7022 0.8757 0.091 Uiso 1 1 calc R U . . .
C69 C -0.0228(3) 0.5319(4) 0.9070(3) 0.0792(13) Uani 1 1 d . . . . .
H69A H -0.0499 0.4583 0.9010 0.119 Uiso 1 1 calc R U . . .
H69B H -0.0701 0.5530 0.8779 0.119 Uiso 1 1 calc R U . . .
H69C H -0.0194 0.5622 0.9563 0.119 Uiso 1 1 calc R U . . .
C70 C 0.2423(3) 0.2964(3) 0.92409(17) 0.0536(8) Uani 1 1 d . . . . .
H70 H 0.1843 0.2586 0.8846 0.064 Uiso 1 1 calc R U . . .
C71 C 0.2230(5) 0.2384(3) 0.9837(2) 0.0870(15) Uani 1 1 d . . . . .
H71A H 0.2819 0.2704 1.0217 0.130 Uiso 1 1 calc R U . . .
H71B H 0.2178 0.1687 0.9664 0.130 Uiso 1 1 calc R U . . .
H71C H 0.1571 0.2388 1.0013 0.130 Uiso 1 1 calc R U . . .
C72 C 0.3456(4) 0.2998(3) 0.8975(3) 0.0816(13) Uani 1 1 d . . . . .
H72A H 0.3516 0.3280 0.8549 0.122 Uiso 1 1 calc R U . . .
H72B H 0.3475 0.2314 0.8870 0.122 Uiso 1 1 calc R U . . .
H72C H 0.4046 0.3421 0.9335 0.122 Uiso 1 1 calc R U . . .
B1 B 0.6122(2) 0.8608(2) 0.69281(14) 0.0288(5) Uani 1 1 d . . . . .
N1 N 0.43948(15) 0.72410(14) 0.74513(9) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.45152(15) 0.58580(15) 0.68757(10) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.10490(19) 0.3698(2) 0.84575(12) 0.0435(5) Uani 1 1 d . . . . .
N4 N 0.04431(18) 0.27563(18) 0.74318(12) 0.0389(5) Uani 1 1 d . . . . .
F1 F 0.44939(12) 0.94402(12) 0.69190(8) 0.0380(3) Uani 1 1 d . . . . .
F2 F 0.44522(17) 1.11299(14) 0.77061(11) 0.0580(5) Uani 1 1 d . . . . .
F3 F 0.61171(18) 1.22998(14) 0.86905(11) 0.0614(5) Uani 1 1 d . . . . .
F4 F 0.78588(15) 1.17624(15) 0.88356(10) 0.0573(5) Uani 1 1 d . . . . .
F5 F 0.79479(12) 1.01257(14) 0.80408(9) 0.0466(4) Uani 1 1 d . . . . .
F6 F 0.68751(12) 0.81753(15) 0.82050(8) 0.0453(4) Uani 1 1 d . . . . .
F7 F 0.84254(16) 0.7483(2) 0.84643(10) 0.0672(6) Uani 1 1 d . . . . .
F8 F 0.96557(17) 0.7222(2) 0.74598(12) 0.0814(8) Uani 1 1 d . . . . .
F9 F 0.92478(14) 0.76132(17) 0.61721(10) 0.0580(5) Uani 1 1 d . . . . .
F10 F 0.76994(13) 0.82645(14) 0.58888(8) 0.0440(4) Uani 1 1 d . . . . .
F11 F 0.42678(12) 0.75906(13) 0.57246(8) 0.0383(3) Uani 1 1 d . . . . .
F12 F 0.41579(14) 0.81359(16) 0.45062(9) 0.0511(4) Uani 1 1 d . . . . .
F13 F 0.57673(17) 0.96709(16) 0.41884(9) 0.0571(5) Uani 1 1 d . . . . .
F14 F 0.74896(17) 1.07003(15) 0.51628(11) 0.0603(5) Uani 1 1 d . . . . .
F15 F 0.76230(14) 1.01818(13) 0.64122(9) 0.0488(4) Uani 1 1 d . . . . .
P1 P 0.31165(5) 0.55791(5) 0.79676(3) 0.02878(13) Uani 1 1 d . . . . .
P2 P 0.23647(5) 0.41156(5) 0.73175(3) 0.03200(14) Uani 1 1 d . . . . .
Cl1 Cl 0.44290(5) 0.55407(5) 0.86470(3) 0.03961(15) 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 N2 1.355(3) . ?
C1 N1 1.374(3) . ?
C1 P1 1.851(2) . ?
C2 C3 1.361(3) . ?
C2 N1 1.409(3) . ?
C2 B1 1.671(3) . ?
C101 C100 1.387(9) . ?
C101 C102 1.392(10) . ?
C102 C100 1.365(9) 2_777 ?
C100 C102 1.365(9) 2_777 ?
C3 N2 1.363(3) . ?
C4 C9 1.402(3) . ?
C4 C5 1.410(4) . ?
C4 N1 1.468(3) . ?
C5 C6 1.397(3) . ?
C5 C13 1.514(4) . ?
C6 C7 1.384(5) . ?
C7 C8 1.376(5) . ?
C8 C9 1.401(4) . ?
C9 C10 1.526(4) . ?
C10 C11 1.534(4) . ?
C10 C12 1.537(4) . ?
C13 C14 1.535(4) . ?
C13 C15 1.540(4) . ?
C16 C21 1.396(4) . ?
C16 C17 1.401(4) . ?
C16 N2 1.456(3) . ?
C17 C18 1.390(4) . ?
C17 C25 1.509(5) . ?
C18 C19 1.362(6) . ?
C19 C20 1.364(7) . ?
C20 C21 1.420(5) . ?
C21 C22 1.508(5) . ?
C22 C24 1.532(5) . ?
C22 C23 1.537(5) . ?
C25 C27 1.527(4) . ?
C25 C26 1.542(4) . ?
C28 C29 1.386(4) . ?
C28 C33 1.401(4) . ?
C28 B1 1.645(4) . ?
C29 F1 1.344(3) . ?
C29 C30 1.385(4) . ?
C30 F2 1.340(3) . ?
C30 C31 1.380(4) . ?
C31 F3 1.353(3) . ?
C31 C32 1.362(5) . ?
C32 F4 1.350(3) . ?
C32 C33 1.383(4) . ?
C33 F5 1.358(3) . ?
C34 C39 1.390(3) . ?
C34 C35 1.396(4) . ?
C34 B1 1.673(4) . ?
C35 F6 1.350(3) . ?
C35 C36 1.380(4) . ?
C36 F7 1.345(4) . ?
C36 C37 1.379(4) . ?
C37 F8 1.342(4) . ?
C37 C38 1.364(5) . ?
C38 F9 1.346(3) . ?
C38 C39 1.394(4) . ?
C39 F10 1.348(3) . ?
C40 C41 1.381(4) . ?
C40 C45 1.404(4) . ?
C40 B1 1.653(4) . ?
C41 F11 1.348(3) . ?
C41 C42 1.386(3) . ?
C42 F12 1.345(3) . ?
C42 C43 1.381(4) . ?
C43 F13 1.354(3) . ?
C43 C44 1.358(5) . ?
C44 F14 1.346(3) . ?
C44 C45 1.377(4) . ?
C45 F15 1.347(3) . ?
C46 N3 1.360(3) . ?
C46 N4 1.360(3) . ?
C46 P2 1.814(3) . ?
C47 C48 1.337(5) . ?
C47 N4 1.383(4) . ?
C48 N3 1.391(4) . ?
C49 C50 1.394(4) . ?
C49 C54 1.403(4) . ?
C49 N4 1.449(3) . ?
C50 C51 1.390(5) . ?
C50 C58 1.525(4) . ?
C51 C52 1.358(5) . ?
C52 C53 1.395(5) . ?
C53 C54 1.390(4) . ?
C54 C55 1.515(4) . ?
C55 C57 1.521(5) . ?
C55 C56 1.546(5) . ?
C58 C59 1.522(5) . ?
C58 C60 1.530(5) . ?
C61 C66 1.392(4) . ?
C61 C62 1.405(4) . ?
C61 N3 1.443(4) . ?
C62 C63 1.393(4) . ?
C62 C70 1.526(5) . ?
C63 C64 1.374(5) . ?
C64 C65 1.390(5) . ?
C65 C66 1.394(4) . ?
C66 C67 1.526(4) . ?
C67 C68 1.528(5) . ?
C67 C69 1.536(5) . ?
C70 C72 1.513(6) . ?
C70 C71 1.527(5) . ?
P1 P2 2.1416(9) . ?
P1 Cl1 2.1676(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
N2 C1 N1 105.93(19) . . ?
N2 C1 P1 131.52(18) . . ?
N1 C1 P1 121.44(16) . . ?
C3 C2 N1 103.63(19) . . ?
C3 C2 B1 118.05(19) . . ?
N1 C2 B1 137.9(2) . . ?
C100 C101 C102 121.3(6) . . ?
C100 C102 C101 120.2(7) 2_777 . ?
C102 C100 C101 118.5(7) 2_777 . ?
C2 C3 N2 110.78(19) . . ?
C9 C4 C5 122.4(2) . . ?
C9 C4 N1 121.2(2) . . ?
C5 C4 N1 116.4(2) . . ?
C6 C5 C4 117.4(2) . . ?
C6 C5 C13 118.8(2) . . ?
C4 C5 C13 123.8(2) . . ?
C7 C6 C5 121.1(3) . . ?
C8 C7 C6 120.2(3) . . ?
C7 C8 C9 121.5(3) . . ?
C8 C9 C4 117.1(3) . . ?
C8 C9 C10 117.6(2) . . ?
C4 C9 C10 125.1(2) . . ?
C9 C10 C11 109.3(2) . . ?
C9 C10 C12 113.2(3) . . ?
C11 C10 C12 108.1(2) . . ?
C5 C13 C14 110.2(2) . . ?
C5 C13 C15 113.4(2) . . ?
C14 C13 C15 109.6(2) . . ?
C21 C16 C17 123.9(3) . . ?
C21 C16 N2 119.1(3) . . ?
C17 C16 N2 116.8(2) . . ?
C18 C17 C16 117.4(3) . . ?
C18 C17 C25 118.7(3) . . ?
C16 C17 C25 123.8(2) . . ?
C19 C18 C17 119.9(4) . . ?
C18 C19 C20 122.2(3) . . ?
C19 C20 C21 121.1(4) . . ?
C16 C21 C20 115.0(4) . . ?
C16 C21 C22 122.5(3) . . ?
C20 C21 C22 122.4(3) . . ?
C21 C22 C24 113.5(4) . . ?
C21 C22 C23 109.8(3) . . ?
C24 C22 C23 109.1(3) . . ?
C17 C25 C27 113.6(3) . . ?
C17 C25 C26 109.9(3) . . ?
C27 C25 C26 109.7(3) . . ?
C29 C28 C33 113.4(2) . . ?
C29 C28 B1 118.6(2) . . ?
C33 C28 B1 127.8(2) . . ?
F1 C29 C30 116.5(3) . . ?
F1 C29 C28 119.1(2) . . ?
C30 C29 C28 124.4(3) . . ?
F2 C30 C31 120.2(3) . . ?
F2 C30 C29 120.8(3) . . ?
C31 C30 C29 119.0(3) . . ?
F3 C31 C32 120.7(3) . . ?
F3 C31 C30 119.7(3) . . ?
C32 C31 C30 119.6(3) . . ?
F4 C32 C31 120.0(3) . . ?
F4 C32 C33 120.2(3) . . ?
C31 C32 C33 119.7(3) . . ?
F5 C33 C32 115.1(2) . . ?
F5 C33 C28 121.2(2) . . ?
C32 C33 C28 123.8(3) . . ?
C39 C34 C35 112.2(2) . . ?
C39 C34 B1 128.3(2) . . ?
C35 C34 B1 118.9(2) . . ?
F6 C35 C36 115.3(3) . . ?
F6 C35 C34 118.6(2) . . ?
C36 C35 C34 126.0(3) . . ?
F7 C36 C37 120.0(3) . . ?
F7 C36 C35 121.5(3) . . ?
C37 C36 C35 118.5(3) . . ?
F8 C37 C38 121.4(3) . . ?
F8 C37 C36 119.6(3) . . ?
C38 C37 C36 118.9(3) . . ?
F9 C38 C37 119.4(3) . . ?
F9 C38 C39 120.2(3) . . ?
C37 C38 C39 120.4(3) . . ?
F10 C39 C34 121.6(2) . . ?
F10 C39 C38 114.5(2) . . ?
C34 C39 C38 123.9(3) . . ?
C41 C40 C45 114.1(2) . . ?
C41 C40 B1 127.5(2) . . ?
C45 C40 B1 118.3(2) . . ?
F11 C41 C40 121.4(2) . . ?
F11 C41 C42 114.9(2) . . ?
C40 C41 C42 123.6(3) . . ?
F12 C42 C43 120.5(2) . . ?
F12 C42 C41 120.2(3) . . ?
C43 C42 C41 119.2(3) . . ?
F13 C43 C44 121.2(3) . . ?
F13 C43 C42 119.0(3) . . ?
C44 C43 C42 119.8(3) . . ?
F14 C44 C43 119.6(3) . . ?
F14 C44 C45 120.7(3) . . ?
C43 C44 C45 119.7(3) . . ?
F15 C45 C44 116.9(3) . . ?
F15 C45 C40 119.5(2) . . ?
C44 C45 C40 123.6(3) . . ?
N3 C46 N4 105.0(2) . . ?
N3 C46 P2 136.6(2) . . ?
N4 C46 P2 118.0(2) . . ?
C48 C47 N4 106.9(3) . . ?
C47 C48 N3 107.6(3) . . ?
C50 C49 C54 123.0(3) . . ?
C50 C49 N4 118.2(3) . . ?
C54 C49 N4 118.8(3) . . ?
C51 C50 C49 117.9(3) . . ?
C51 C50 C58 120.8(3) . . ?
C49 C50 C58 121.3(3) . . ?
C52 C51 C50 120.7(3) . . ?
C51 C52 C53 120.8(3) . . ?
C54 C53 C52 121.2(3) . . ?
C53 C54 C49 116.4(3) . . ?
C53 C54 C55 122.8(3) . . ?
C49 C54 C55 120.8(3) . . ?
C54 C55 C57 114.0(3) . . ?
C54 C55 C56 110.1(3) . . ?
C57 C55 C56 108.6(3) . . ?
C59 C58 C50 113.6(3) . . ?
C59 C58 C60 108.7(3) . . ?
C50 C58 C60 109.7(3) . . ?
C66 C61 C62 123.9(3) . . ?
C66 C61 N3 118.8(3) . . ?
C62 C61 N3 117.2(3) . . ?
C63 C62 C61 116.9(3) . . ?
C63 C62 C70 120.0(3) . . ?
C61 C62 C70 123.0(3) . . ?
C64 C63 C62 120.8(3) . . ?
C63 C64 C65 120.8(3) . . ?
C64 C65 C66 121.1(3) . . ?
C61 C66 C65 116.5(3) . . ?
C61 C66 C67 121.9(3) . . ?
C65 C66 C67 121.5(3) . . ?
C66 C67 C68 113.1(3) . . ?
C66 C67 C69 111.0(3) . . ?
C68 C67 C69 110.3(3) . . ?
C72 C70 C62 111.7(3) . . ?
C72 C70 C71 110.5(4) . . ?
C62 C70 C71 112.0(3) . . ?
C28 B1 C40 104.1(2) . . ?
C28 B1 C2 116.42(19) . . ?
C40 B1 C2 112.42(19) . . ?
C28 B1 C34 113.6(2) . . ?
C40 B1 C34 110.91(19) . . ?
C2 B1 C34 99.72(19) . . ?
C1 N1 C2 110.58(18) . . ?
C1 N1 C4 121.79(18) . . ?
C2 N1 C4 126.42(19) . . ?
C1 N2 C3 109.04(19) . . ?
C1 N2 C16 128.6(2) . . ?
C3 N2 C16 122.13(19) . . ?
C46 N3 C48 109.9(2) . . ?
C46 N3 C61 128.1(2) . . ?
C48 N3 C61 121.3(2) . . ?
C46 N4 C47 110.7(2) . . ?
C46 N4 C49 125.0(2) . . ?
C47 N4 C49 124.3(2) . . ?
C1 P1 P2 99.79(8) . . ?
C1 P1 Cl1 92.78(7) . . ?
P2 P1 Cl1 108.25(4) . . ?
C46 P2 P1 101.43(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C100 C101 C102 C100 -1.5(12) . . . 2_777 ?
C102 C101 C100 C102 1.5(12) . . . 2_777 ?
N1 C2 C3 N2 -0.6(2) . . . . ?
B1 C2 C3 N2 173.40(19) . . . . ?
C9 C4 C5 C6 3.9(4) . . . . ?
N1 C4 C5 C6 -175.2(2) . . . . ?
C9 C4 C5 C13 -175.1(2) . . . . ?
N1 C4 C5 C13 5.8(4) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C13 C5 C6 C7 179.8(3) . . . . ?
C5 C6 C7 C8 -3.3(5) . . . . ?
C6 C7 C8 C9 1.4(5) . . . . ?
C7 C8 C9 C4 3.1(5) . . . . ?
C7 C8 C9 C10 -172.0(3) . . . . ?
C5 C4 C9 C8 -5.7(4) . . . . ?
N1 C4 C9 C8 173.3(2) . . . . ?
C5 C4 C9 C10 169.0(2) . . . . ?
N1 C4 C9 C10 -12.0(4) . . . . ?
C8 C9 C10 C11 61.5(3) . . . . ?
C4 C9 C10 C11 -113.2(3) . . . . ?
C8 C9 C10 C12 -59.1(3) . . . . ?
C4 C9 C10 C12 126.3(3) . . . . ?
C6 C5 C13 C14 -78.3(3) . . . . ?
C4 C5 C13 C14 100.7(3) . . . . ?
C6 C5 C13 C15 45.0(3) . . . . ?
C4 C5 C13 C15 -136.0(3) . . . . ?
C21 C16 C17 C18 7.1(4) . . . . ?
N2 C16 C17 C18 -177.2(2) . . . . ?
C21 C16 C17 C25 -170.2(3) . . . . ?
N2 C16 C17 C25 5.6(4) . . . . ?
C16 C17 C18 C19 -1.7(5) . . . . ?
C25 C17 C18 C19 175.8(3) . . . . ?
C17 C18 C19 C20 -3.1(6) . . . . ?
C18 C19 C20 C21 2.8(6) . . . . ?
C17 C16 C21 C20 -7.2(4) . . . . ?
N2 C16 C21 C20 177.1(3) . . . . ?
C17 C16 C21 C22 168.2(3) . . . . ?
N2 C16 C21 C22 -7.5(4) . . . . ?
C19 C20 C21 C16 2.2(5) . . . . ?
C19 C20 C21 C22 -173.2(3) . . . . ?
C16 C21 C22 C24 144.3(3) . . . . ?
C20 C21 C22 C24 -40.7(4) . . . . ?
C16 C21 C22 C23 -93.3(3) . . . . ?
C20 C21 C22 C23 81.8(4) . . . . ?
C18 C17 C25 C27 48.1(4) . . . . ?
C16 C17 C25 C27 -134.7(3) . . . . ?
C18 C17 C25 C26 -75.3(3) . . . . ?
C16 C17 C25 C26 101.9(3) . . . . ?
C33 C28 C29 F1 175.9(2) . . . . ?
B1 C28 C29 F1 1.1(3) . . . . ?
C33 C28 C29 C30 -3.0(4) . . . . ?
B1 C28 C29 C30 -177.8(2) . . . . ?
F1 C29 C30 F2 1.1(4) . . . . ?
C28 C29 C30 F2 -180.0(3) . . . . ?
F1 C29 C30 C31 -178.6(2) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
F2 C30 C31 F3 2.0(4) . . . . ?
C29 C30 C31 F3 -178.3(3) . . . . ?
F2 C30 C31 C32 -177.7(3) . . . . ?
C29 C30 C31 C32 2.0(4) . . . . ?
F3 C31 C32 F4 0.7(5) . . . . ?
C30 C31 C32 F4 -179.6(3) . . . . ?
F3 C31 C32 C33 178.9(3) . . . . ?
C30 C31 C32 C33 -1.4(5) . . . . ?
F4 C32 C33 F5 -3.3(4) . . . . ?
C31 C32 C33 F5 178.5(3) . . . . ?
F4 C32 C33 C28 176.6(3) . . . . ?
C31 C32 C33 C28 -1.6(5) . . . . ?
C29 C28 C33 F5 -176.5(2) . . . . ?
B1 C28 C33 F5 -2.3(4) . . . . ?
C29 C28 C33 C32 3.7(4) . . . . ?
B1 C28 C33 C32 177.8(3) . . . . ?
C39 C34 C35 F6 -177.4(2) . . . . ?
B1 C34 C35 F6 -5.1(4) . . . . ?
C39 C34 C35 C36 0.9(4) . . . . ?
B1 C34 C35 C36 173.2(3) . . . . ?
F6 C35 C36 F7 0.5(5) . . . . ?
C34 C35 C36 F7 -177.9(3) . . . . ?
F6 C35 C36 C37 178.5(3) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
F7 C36 C37 F8 -1.7(6) . . . . ?
C35 C36 C37 F8 -179.7(3) . . . . ?
F7 C36 C37 C38 177.0(3) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
F8 C37 C38 F9 0.0(6) . . . . ?
C36 C37 C38 F9 -178.7(3) . . . . ?
F8 C37 C38 C39 179.4(3) . . . . ?
C36 C37 C38 C39 0.7(6) . . . . ?
C35 C34 C39 F10 177.3(2) . . . . ?
B1 C34 C39 F10 6.0(4) . . . . ?
C35 C34 C39 C38 -1.2(4) . . . . ?
B1 C34 C39 C38 -172.5(3) . . . . ?
F9 C38 C39 F10 1.3(4) . . . . ?
C37 C38 C39 F10 -178.2(3) . . . . ?
F9 C38 C39 C34 179.9(3) . . . . ?
C37 C38 C39 C34 0.4(5) . . . . ?
C45 C40 C41 F11 -178.1(2) . . . . ?
B1 C40 C41 F11 -1.6(4) . . . . ?
C45 C40 C41 C42 1.2(4) . . . . ?
B1 C40 C41 C42 177.7(2) . . . . ?
F11 C41 C42 F12 -0.7(3) . . . . ?
C40 C41 C42 F12 179.9(2) . . . . ?
F11 C41 C42 C43 180.0(2) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
F12 C42 C43 F13 -1.6(4) . . . . ?
C41 C42 C43 F13 177.7(2) . . . . ?
F12 C42 C43 C44 179.4(2) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
F13 C43 C44 F14 0.8(4) . . . . ?
C42 C43 C44 F14 179.8(2) . . . . ?
F13 C43 C44 C45 -179.0(2) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
F14 C44 C45 F15 -0.5(4) . . . . ?
C43 C44 C45 F15 179.3(2) . . . . ?
F14 C44 C45 C40 -177.8(2) . . . . ?
C43 C44 C45 C40 2.0(4) . . . . ?
C41 C40 C45 F15 -179.7(2) . . . . ?
B1 C40 C45 F15 3.4(4) . . . . ?
C41 C40 C45 C44 -2.5(4) . . . . ?
B1 C40 C45 C44 -179.4(2) . . . . ?
N4 C47 C48 N3 -0.7(4) . . . . ?
C54 C49 C50 C51 2.7(4) . . . . ?
N4 C49 C50 C51 -177.8(2) . . . . ?
C54 C49 C50 C58 -174.6(3) . . . . ?
N4 C49 C50 C58 4.9(4) . . . . ?
C49 C50 C51 C52 -0.6(5) . . . . ?
C58 C50 C51 C52 176.8(3) . . . . ?
C50 C51 C52 C53 -1.5(5) . . . . ?
C51 C52 C53 C54 1.6(5) . . . . ?
C52 C53 C54 C49 0.4(5) . . . . ?
C52 C53 C54 C55 -177.4(3) . . . . ?
C50 C49 C54 C53 -2.6(4) . . . . ?
N4 C49 C54 C53 177.9(3) . . . . ?
C50 C49 C54 C55 175.3(3) . . . . ?
N4 C49 C54 C55 -4.2(4) . . . . ?
C53 C54 C55 C57 -26.4(4) . . . . ?
C49 C54 C55 C57 155.9(3) . . . . ?
C53 C54 C55 C56 95.9(4) . . . . ?
C49 C54 C55 C56 -81.8(4) . . . . ?
C51 C50 C58 C59 44.8(5) . . . . ?
C49 C50 C58 C59 -138.0(4) . . . . ?
C51 C50 C58 C60 -77.1(4) . . . . ?
C49 C50 C58 C60 100.1(4) . . . . ?
C66 C61 C62 C63 -1.3(4) . . . . ?
N3 C61 C62 C63 -176.7(3) . . . . ?
C66 C61 C62 C70 177.0(3) . . . . ?
N3 C61 C62 C70 1.6(4) . . . . ?
C61 C62 C63 C64 0.5(5) . . . . ?
C70 C62 C63 C64 -178.0(3) . . . . ?
C62 C63 C64 C65 0.8(5) . . . . ?
C63 C64 C65 C66 -1.4(5) . . . . ?
C62 C61 C66 C65 0.8(4) . . . . ?
N3 C61 C66 C65 176.1(2) . . . . ?
C62 C61 C66 C67 -178.0(3) . . . . ?
N3 C61 C66 C67 -2.7(4) . . . . ?
C64 C65 C66 C61 0.6(4) . . . . ?
C64 C65 C66 C67 179.4(3) . . . . ?
C61 C66 C67 C68 -148.6(3) . . . . ?
C65 C66 C67 C68 32.6(4) . . . . ?
C61 C66 C67 C69 86.8(4) . . . . ?
C65 C66 C67 C69 -91.9(4) . . . . ?
C63 C62 C70 C72 -72.5(4) . . . . ?
C61 C62 C70 C72 109.1(4) . . . . ?
C63 C62 C70 C71 52.0(5) . . . . ?
C61 C62 C70 C71 -126.4(4) . . . . ?
C29 C28 B1 C40 57.8(3) . . . . ?
C33 C28 B1 C40 -116.1(3) . . . . ?
C29 C28 B1 C2 -66.5(3) . . . . ?
C33 C28 B1 C2 119.6(3) . . . . ?
C29 C28 B1 C34 178.5(2) . . . . ?
C33 C28 B1 C34 4.6(4) . . . . ?
C41 C40 B1 C28 -116.2(3) . . . . ?
C45 C40 B1 C28 60.3(3) . . . . ?
C41 C40 B1 C2 10.7(3) . . . . ?
C45 C40 B1 C2 -172.9(2) . . . . ?
C41 C40 B1 C34 121.4(3) . . . . ?
C45 C40 B1 C34 -62.2(3) . . . . ?
C3 C2 B1 C28 -169.7(2) . . . . ?
N1 C2 B1 C28 1.6(4) . . . . ?
C3 C2 B1 C40 70.4(3) . . . . ?
N1 C2 B1 C40 -118.3(3) . . . . ?
C3 C2 B1 C34 -47.2(3) . . . . ?
N1 C2 B1 C34 124.2(3) . . . . ?
C39 C34 B1 C28 -125.4(3) . . . . ?
C35 C34 B1 C28 63.7(3) . . . . ?
C39 C34 B1 C40 -8.7(4) . . . . ?
C35 C34 B1 C40 -179.5(2) . . . . ?
C39 C34 B1 C2 110.0(3) . . . . ?
C35 C34 B1 C2 -60.8(3) . . . . ?
N2 C1 N1 C2 -1.9(2) . . . . ?
P1 C1 N1 C2 167.40(15) . . . . ?
N2 C1 N1 C4 166.32(19) . . . . ?
P1 C1 N1 C4 -24.4(3) . . . . ?
C3 C2 N1 C1 1.6(2) . . . . ?
B1 C2 N1 C1 -170.6(2) . . . . ?
C3 C2 N1 C4 -166.0(2) . . . . ?
B1 C2 N1 C4 21.9(4) . . . . ?
C9 C4 N1 C1 102.1(3) . . . . ?
C5 C4 N1 C1 -78.8(3) . . . . ?
C9 C4 N1 C2 -91.6(3) . . . . ?
C5 C4 N1 C2 87.4(3) . . . . ?
N1 C1 N2 C3 1.4(2) . . . . ?
P1 C1 N2 C3 -166.31(18) . . . . ?
N1 C1 N2 C16 -172.9(2) . . . . ?
P1 C1 N2 C16 19.4(4) . . . . ?
C2 C3 N2 C1 -0.5(3) . . . . ?
C2 C3 N2 C16 174.2(2) . . . . ?
C21 C16 N2 C1 -96.6(3) . . . . ?
C17 C16 N2 C1 87.5(3) . . . . ?
C21 C16 N2 C3 89.8(3) . . . . ?
C17 C16 N2 C3 -86.2(3) . . . . ?
N4 C46 N3 C48 1.4(3) . . . . ?
P2 C46 N3 C48 -170.2(3) . . . . ?
N4 C46 N3 C61 171.8(3) . . . . ?
P2 C46 N3 C61 0.1(5) . . . . ?
C47 C48 N3 C46 -0.5(4) . . . . ?
C47 C48 N3 C61 -171.6(3) . . . . ?
C66 C61 N3 C46 93.4(4) . . . . ?
C62 C61 N3 C46 -90.9(4) . . . . ?
C66 C61 N3 C48 -97.2(4) . . . . ?
C62 C61 N3 C48 78.5(4) . . . . ?
N3 C46 N4 C47 -1.9(3) . . . . ?
P2 C46 N4 C47 171.7(2) . . . . ?
N3 C46 N4 C49 -178.6(3) . . . . ?
P2 C46 N4 C49 -5.0(4) . . . . ?
C48 C47 N4 C46 1.6(4) . . . . ?
C48 C47 N4 C49 178.3(3) . . . . ?
C50 C49 N4 C46 89.4(3) . . . . ?
C54 C49 N4 C46 -91.0(3) . . . . ?
C50 C49 N4 C47 -86.8(4) . . . . ?
C54 C49 N4 C47 92.7(4) . . . . ?
N2 C1 P1 P2 -34.5(2) . . . . ?
N1 C1 P1 P2 159.28(16) . . . . ?
N2 C1 P1 Cl1 74.5(2) . . . . ?
N1 C1 P1 Cl1 -91.65(17) . . . . ?
N3 C46 P2 P1 -26.9(3) . . . . ?
N4 C46 P2 P1 162.2(2) . . . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.061

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

data_ph12ph4
_database_code_depnum_ccdc_archive 'CCDC 1942672'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_ph12ph4             
;
PROBLEM: Check Calcd Resid. Dens. 0.84A From As1
RESPONSE: 'The residual electron density can be assigned to absorption.'
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H71 As B F15 N4 P, C7 H8, Cl4 Ga'
_chemical_formula_sum            'C79 H79 As B Cl4 F15 Ga N4 P'
_chemical_formula_weight         1697.68

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

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

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

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

_cell_length_a                   13.8673(2)
_cell_length_b                   14.4035(2)
_cell_length_c                   21.4914(4)
_cell_angle_alpha                102.619(2)
_cell_angle_beta                 96.156(2)
_cell_angle_gamma                110.132(2)
_cell_volume                     3854.26(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    96986
_cell_measurement_theta_min      2.7220
_cell_measurement_theta_max      31.2580

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.626
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.161
_exptl_absorpt_coefficient_mu    1.025
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            177241
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.529
_diffrn_reflns_theta_max         31.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21529
_reflns_number_gt                18672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_exptl_special_details           
;
 A suitable single crystal was mounted on a MiTiGen mount in perfluorinated
 inert oil at 100K.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'

_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 H atoms, except H atoms in methyl groups, were placed in idealised positions
 and refined using a riding model, with a common U restrained to be 1.2 times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl hydrogens were located in difference synthesis. Methyl groups
 were idealized and refined as rigid groups allowed to rotate but not tip.

 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.

 Two isopropyl groups in the NHC ligand are disordered and were refined 
 over two positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+2.7401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21529
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.50407(2) 0.60541(2) 0.81994(2) 0.02171(5) Uani 1 1 d . . . . .
Ga1 Ga 0.87075(2) 0.22719(2) 0.90936(2) 0.02405(5) Uani 1 1 d . . . . .
Cl1 Cl 0.94520(4) 0.39362(3) 0.93407(3) 0.03267(10) Uani 1 1 d . . . . .
P1 P 0.64462(4) 0.62050(3) 0.78161(2) 0.02165(9) Uani 1 1 d . . . . .
Cl2 Cl 0.70206(4) 0.18509(4) 0.88318(3) 0.03837(12) Uani 1 1 d . . . . .
Cl3 Cl 0.90700(5) 0.18299(4) 0.99690(3) 0.03948(12) Uani 1 1 d . . . . .
Cl4 Cl 0.93458(5) 0.16324(5) 0.83083(3) 0.04208(13) Uani 1 1 d . . . . .
F1 F 0.43143(11) 0.68082(8) 0.54743(5) 0.0316(3) Uani 1 1 d . . . . .
F11 F 0.42999(10) 0.93426(9) 0.75771(6) 0.0326(3) Uani 1 1 d . . . . .
F5 F 0.43370(10) 1.00910(8) 0.65002(6) 0.0324(3) Uani 1 1 d . . . . .
F4 F 0.57741(11) 1.09327(9) 0.58759(6) 0.0357(3) Uani 1 1 d . . . . .
F12 F 0.35510(12) 1.05621(9) 0.83083(6) 0.0416(3) Uani 1 1 d . . . . .
F15 F 0.10443(11) 0.78108(11) 0.60774(7) 0.0403(3) Uani 1 1 d . . . . .
F3 F 0.65060(12) 0.97623(10) 0.50273(7) 0.0406(3) Uani 1 1 d . . . . .
F6 F 0.20436(11) 0.54127(9) 0.61038(6) 0.0394(3) Uani 1 1 d . . . . .
F2 F 0.57352(12) 0.76806(10) 0.48388(6) 0.0409(3) Uani 1 1 d . . . . .
F10 F 0.25252(10) 0.82428(10) 0.52160(6) 0.0366(3) Uani 1 1 d . . . . .
F9 F 0.12882(12) 0.69651(13) 0.41059(6) 0.0469(3) Uani 1 1 d . . . . .
N1 N 0.43844(12) 0.68969(10) 0.70949(7) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.33266(11) 0.65377(10) 0.77599(7) 0.0184(3) Uani 1 1 d . . . . .
F7 F 0.08635(13) 0.41614(10) 0.49842(8) 0.0530(4) Uani 1 1 d . . . . .
F13 F 0.15707(14) 1.04559(11) 0.79326(8) 0.0518(4) Uani 1 1 d . . . . .
F14 F 0.03406(12) 0.90387(13) 0.68110(8) 0.0504(4) Uani 1 1 d . . . . .
F8 F 0.04170(13) 0.49066(13) 0.39741(7) 0.0560(4) Uani 1 1 d . . . . .
N3 N 0.67542(12) 0.48051(11) 0.85341(8) 0.0252(3) Uani 1 1 d . . . . .
N4 N 0.79275(12) 0.63557(12) 0.88672(8) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.42375(13) 0.65047(12) 0.76172(8) 0.0177(3) Uani 1 1 d . . . . .
C4 C 0.52290(14) 0.68227(13) 0.67683(8) 0.0210(3) Uani 1 1 d . . . . .
C20 C 0.25972(14) 0.66028(14) 0.93701(8) 0.0239(3) Uani 1 1 d . . . . .
H20 H 0.273738 0.707118 0.978656 0.029 Uiso 1 1 calc R U . . .
C2 C 0.35643(14) 0.71982(12) 0.69122(8) 0.0209(3) Uani 1 1 d . . . . .
C17 C 0.21481(13) 0.51803(13) 0.81417(8) 0.0210(3) Uani 1 1 d . . . . .
C46 C 0.70103(13) 0.57604(13) 0.84543(9) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.29191(14) 0.69620(13) 0.73442(8) 0.0215(3) Uani 1 1 d . . . . .
H3 H 0.228520 0.707677 0.735234 0.026 Uiso 1 1 calc R U . . .
C21 C 0.30830(13) 0.69389(13) 0.88788(8) 0.0201(3) Uani 1 1 d . . . . .
C16 C 0.28481(13) 0.62015(13) 0.82815(8) 0.0184(3) Uani 1 1 d . . . . .
C62 C 0.49694(14) 0.35429(13) 0.83758(9) 0.0229(3) Uani 1 1 d . . . . .
C18 C 0.16869(14) 0.48929(14) 0.86517(9) 0.0257(3) Uani 1 1 d . . . . .
H18 H 0.121027 0.420623 0.858378 0.031 Uiso 1 1 calc R U . . .
C10 C 0.62688(15) 0.87432(13) 0.73119(9) 0.0251(3) Uani 1 1 d . . . . .
H10 H 0.556636 0.879546 0.724664 0.030 Uiso 1 1 calc R U . . .
C19 C 0.19121(15) 0.55914(15) 0.92551(9) 0.0262(4) Uani 1 1 d . . . . .
H19 H 0.159276 0.537476 0.959542 0.031 Uiso 1 1 calc R U . . .
C5 C 0.61549(15) 0.76981(13) 0.68894(8) 0.0232(3) Uani 1 1 d . . . . .
C61 C 0.58903(14) 0.38890(13) 0.81366(9) 0.0238(3) Uani 1 1 d . . . . .
C49 C 0.85262(14) 0.74001(13) 0.88603(10) 0.0266(4) Uani 1 1 d . . . . .
C9 C 0.50924(16) 0.58475(14) 0.63778(8) 0.0258(4) Uani 1 1 d . . . . .
C63 C 0.41545(15) 0.26711(13) 0.79744(10) 0.0255(3) Uani 1 1 d . . . . .
H63 H 0.351231 0.241284 0.811549 0.031 Uiso 1 1 calc R U . . .
C33 C 0.46793(16) 0.94426(14) 0.61181(9) 0.0257(4) Uani 1 1 d . . . . .
C28 C 0.42656(15) 0.83892(13) 0.60580(8) 0.0239(3) Uani 1 1 d . . . . .
C64 C 0.42636(15) 0.21737(13) 0.73727(10) 0.0279(4) Uani 1 1 d . . . . .
H64 H 0.368926 0.159400 0.710067 0.034 Uiso 1 1 calc R U . . .
C41 C 0.33157(17) 0.92406(15) 0.73593(9) 0.0292(4) Uani 1 1 d . . . . .
C66 C 0.60480(16) 0.33830(14) 0.75460(11) 0.0312(4) Uani 1 1 d . . . . .
C50 C 0.84084(15) 0.82225(14) 0.92903(11) 0.0305(4) Uani 1 1 d . . . . .
C22 C 0.18635(14) 0.44216(14) 0.74729(9) 0.0251(3) Uani 1 1 d . . . . .
H22 H 0.230198 0.477013 0.718817 0.030 Uiso 1 1 calc R U . . .
C54 C 0.91807(14) 0.75198(14) 0.84109(10) 0.0284(4) Uani 1 1 d . . . . .
C29 C 0.46727(17) 0.78449(13) 0.56133(9) 0.0264(4) Uani 1 1 d . . . . .
C65 C 0.52021(17) 0.25140(14) 0.71646(11) 0.0313(4) Uani 1 1 d . . . . .
H65 H 0.527161 0.215159 0.675690 0.038 Uiso 1 1 calc R U . . .
C25 C 0.37949(15) 0.80569(13) 0.89948(9) 0.0241(3) Uani 1 1 d . . . . .
H25 H 0.410665 0.812077 0.860016 0.029 Uiso 1 1 calc R U . . .
C40 C 0.27419(16) 0.85174(14) 0.67688(9) 0.0266(4) Uani 1 1 d . . . . .
C58 C 0.93399(16) 0.66233(15) 0.79741(11) 0.0333(4) Uani 1 1 d . . . . .
H58 H 0.866131 0.601995 0.787676 0.040 Uiso 0.432(10) 1 calc R U P A 1
H58A H 0.891213 0.596875 0.806530 0.040 Uiso 0.568(10) 1 calc R U P A 2
C67 C 0.48872(16) 0.40161(15) 0.90651(9) 0.0280(4) Uani 1 1 d . . . . .
H67 H 0.546165 0.471218 0.923070 0.034 Uiso 1 1 calc R U . . .
C13 C 0.40731(17) 0.49089(13) 0.62342(9) 0.0291(4) Uani 1 1 d . . . . .
H13 H 0.355416 0.512174 0.645568 0.035 Uiso 1 1 calc R U . . .
C6 C 0.69632(17) 0.75620(16) 0.65938(10) 0.0307(4) Uani 1 1 d . . . . .
H6 H 0.760161 0.813348 0.665861 0.037 Uiso 1 1 calc R U . . .
C34 C 0.24072(16) 0.69009(15) 0.57154(9) 0.0278(4) Uani 1 1 d . . . . .
C42 C 0.29442(19) 0.98872(15) 0.77510(10) 0.0336(4) Uani 1 1 d . . . . .
C68 C 0.38477(17) 0.41417(17) 0.91126(10) 0.0332(4) Uani 1 1 d . . . . .
H68A H 0.376825 0.461543 0.886445 0.050 Uiso 1 1 calc R U . . .
H68B H 0.383661 0.441880 0.956961 0.050 Uiso 1 1 calc R U . . .
H68C H 0.327017 0.347155 0.893429 0.050 Uiso 1 1 calc R U . . .
C32 C 0.54227(17) 0.99069(14) 0.57877(9) 0.0278(4) Uani 1 1 d . . . . .
C12 C 0.66051(19) 0.88644(15) 0.80378(10) 0.0341(4) Uani 1 1 d . . . . .
H12A H 0.606352 0.835208 0.817661 0.051 Uiso 1 1 calc R U . . .
H12B H 0.669994 0.955578 0.828907 0.051 Uiso 1 1 calc R U . . .
H12C H 0.726696 0.876265 0.811161 0.051 Uiso 1 1 calc R U . . .
C8 C 0.59298(19) 0.57681(15) 0.61014(10) 0.0325(4) Uani 1 1 d . . . . .
H8 H 0.586705 0.512264 0.583393 0.039 Uiso 1 1 calc R U . . .
C30 C 0.54081(18) 0.82744(15) 0.52676(9) 0.0299(4) Uani 1 1 d . . . . .
C45 C 0.17317(18) 0.84877(16) 0.66142(10) 0.0319(4) Uani 1 1 d . . . . .
C11 C 0.70379(17) 0.96348(15) 0.71207(11) 0.0335(4) Uani 1 1 d . . . . .
H11A H 0.775484 0.968184 0.725555 0.050 Uiso 1 1 calc R U . . .
H11B H 0.697257 1.027812 0.733620 0.050 Uiso 1 1 calc R U . . .
H11C H 0.687914 0.951611 0.664793 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3613(2) 0.44864(15) 0.54976(9) 0.0343(5) Uani 1 1 d . . . . .
H14A H 0.351153 0.503272 0.532878 0.051 Uiso 1 1 calc R U . . .
H14B H 0.293747 0.391407 0.542155 0.051 Uiso 1 1 calc R U . . .
H14C H 0.409724 0.424409 0.527440 0.051 Uiso 1 1 calc R U . . .
C47 C 0.75207(17) 0.48079(16) 0.90003(12) 0.0366(5) Uani 1 1 d . . . . .
H47 H 0.753186 0.423603 0.914852 0.044 Uiso 1 1 calc R U . . .
C51 C 0.89803(17) 0.92033(15) 0.92412(13) 0.0383(5) Uani 1 1 d . . . . .
H51 H 0.893043 0.978501 0.952403 0.046 Uiso 1 1 calc R U . . .
C7 C 0.68547(19) 0.66108(17) 0.62076(10) 0.0350(4) Uani 1 1 d . . . . .
H7 H 0.741890 0.653716 0.601478 0.042 Uiso 1 1 calc R U . . .
C48 C 0.82542(17) 0.57752(16) 0.92076(12) 0.0370(5) Uani 1 1 d . . . . .
H48 H 0.887678 0.600958 0.952750 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4222(2) 0.40391(15) 0.64855(10) 0.0392(5) Uani 1 1 d . . . . .
H15A H 0.473246 0.382343 0.627552 0.059 Uiso 1 1 calc R U . . .
H15B H 0.355007 0.345459 0.638379 0.059 Uiso 1 1 calc R U . . .
H15C H 0.447781 0.428379 0.695766 0.059 Uiso 1 1 calc R U . . .
C39 C 0.21528(17) 0.72305(16) 0.51759(10) 0.0318(4) Uani 1 1 d . . . . .
C31 C 0.57969(17) 0.93251(15) 0.53575(10) 0.0302(4) Uani 1 1 d . . . . .
C53 C 0.97241(17) 0.85179(16) 0.83837(12) 0.0375(5) Uani 1 1 d . . . . .
H53 H 1.017471 0.863129 0.808140 0.045 Uiso 1 1 calc R U . . .
C43 C 0.1946(2) 0.98327(17) 0.75635(12) 0.0395(5) Uani 1 1 d . . . . .
C55 C 0.77230(16) 0.80711(16) 0.97931(12) 0.0364(5) Uani 1 1 d . . . . .
H55 H 0.706865 0.745098 0.958755 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3184(2) 0.87558(17) 0.90848(14) 0.0415(5) Uani 1 1 d . . . . .
H26A H 0.262364 0.853730 0.870242 0.062 Uiso 1 1 calc R U . . .
H26B H 0.365674 0.946565 0.913685 0.062 Uiso 1 1 calc R U . . .
H26C H 0.287834 0.871545 0.947321 0.062 Uiso 1 1 calc R U . . .
C35 C 0.19203(18) 0.58525(15) 0.56216(10) 0.0329(4) Uani 1 1 d . . . . .
C52 C 0.96145(18) 0.93456(16) 0.87921(14) 0.0418(5) Uani 1 1 d . . . . .
H52 H 0.998165 1.002074 0.876219 0.050 Uiso 1 1 calc R U . . .
C44 C 0.13310(19) 0.91271(19) 0.69959(12) 0.0388(5) Uani 1 1 d . . . . .
C69 C 0.5065(2) 0.33480(19) 0.94991(11) 0.0420(5) Uani 1 1 d . . . . .
H69A H 0.453037 0.265030 0.933182 0.063 Uiso 1 1 calc R U . . .
H69B H 0.501467 0.364459 0.994474 0.063 Uiso 1 1 calc R U . . .
H69C H 0.576165 0.332305 0.949739 0.063 Uiso 1 1 calc R U . . .
C38 C 0.15041(19) 0.6588(2) 0.45979(10) 0.0379(5) Uani 1 1 d . . . . .
C56 C 0.74076(19) 0.8988(2) 1.00308(14) 0.0453(6) Uani 1 1 d . . . . .
H56A H 0.802904 0.958650 1.027973 0.068 Uiso 1 1 calc R U . . .
H56B H 0.689388 0.881688 1.030890 0.068 Uiso 1 1 calc R U . . .
H56C H 0.709813 0.914682 0.965568 0.068 Uiso 1 1 calc R U . . .
C70' C 0.7148(8) 0.3696(7) 0.7407(4) 0.0270(13) Uani 0.568(10) 1 d . . P A 2
H70' H 0.762963 0.429226 0.777341 0.032 Uiso 0.568(10) 1 calc R U P A 2
C57 C 0.8276(2) 0.7875(2) 1.03822(14) 0.0462(6) Uani 1 1 d . . . . .
H57A H 0.837278 0.722363 1.024502 0.069 Uiso 1 1 calc R U . . .
H57B H 0.784725 0.784128 1.071676 0.069 Uiso 1 1 calc R U . . .
H57C H 0.896109 0.843693 1.055999 0.069 Uiso 1 1 calc R U . . .
C37 C 0.10701(19) 0.5548(2) 0.45296(10) 0.0416(5) Uani 1 1 d . . . . .
C23 C 0.2096(3) 0.3469(2) 0.74993(13) 0.0540(7) Uani 1 1 d . . . . .
H23A H 0.283204 0.367735 0.770311 0.081 Uiso 1 1 calc R U . . .
H23B H 0.196013 0.302716 0.705663 0.081 Uiso 1 1 calc R U . . .
H23C H 0.164437 0.309122 0.775498 0.081 Uiso 1 1 calc R U . . .
C24 C 0.0724(2) 0.4106(2) 0.71653(13) 0.0512(7) Uani 1 1 d . . . . .
H24A H 0.027747 0.376206 0.743617 0.077 Uiso 1 1 calc R U . . .
H24B H 0.057166 0.363357 0.673075 0.077 Uiso 1 1 calc R U . . .
H24C H 0.058647 0.471722 0.712964 0.077 Uiso 1 1 calc R U . . .
C36 C 0.1277(2) 0.51745(17) 0.50416(11) 0.0400(5) Uani 1 1 d . . . . .
C100 C 1.0677(3) 0.9085(2) 0.36387(19) 0.0662(9) Uani 1 1 d . . . . .
H10A H 1.032971 0.872762 0.318410 0.099 Uiso 1 1 calc R U . . .
H10B H 1.122872 0.884181 0.376194 0.099 Uiso 1 1 calc R U . . .
H10C H 1.098754 0.982690 0.368962 0.099 Uiso 1 1 calc R U . . .
C72 C 0.7589(19) 0.3030(15) 0.7332(10) 0.058(5) Uani 0.432(10) 1 d . . P A 1
H72A H 0.777350 0.312389 0.780104 0.086 Uiso 0.432(10) 1 calc R U P A 1
H72B H 0.822916 0.320591 0.715317 0.086 Uiso 0.432(10) 1 calc R U P A 1
H72C H 0.713321 0.231192 0.711914 0.086 Uiso 0.432(10) 1 calc R U P A 1
B1 B 0.32697(17) 0.77570(15) 0.63583(9) 0.0236(4) Uani 1 1 d . . . . .
C27 C 0.4694(2) 0.84043(18) 0.95767(13) 0.0478(6) Uani 1 1 d . . . . .
H27A H 0.441346 0.840545 0.997628 0.072 Uiso 1 1 calc R U . . .
H27B H 0.518194 0.909938 0.960664 0.072 Uiso 1 1 calc R U . . .
H27C H 0.506401 0.793103 0.952067 0.072 Uiso 1 1 calc R U . . .
C106 C 0.8871(3) 0.8923(2) 0.39229(16) 0.0587(7) Uani 1 1 d . . . . .
H106 H 0.871966 0.910882 0.353692 0.070 Uiso 1 1 calc R U . . .
C102 C 1.0030(3) 0.8587(3) 0.46615(17) 0.0614(8) Uani 1 1 d . . . . .
H102 H 1.068550 0.853895 0.478826 0.074 Uiso 1 1 calc R U . . .
C105 C 0.8133(2) 0.8719(2) 0.43089(16) 0.0560(7) Uani 1 1 d . . . . .
H105 H 0.747848 0.876915 0.418616 0.067 Uiso 1 1 calc R U . . .
C101 C 0.9835(3) 0.8856(2) 0.40977(18) 0.0622(8) Uani 1 1 d . . . . .
C104 C 0.8332(3) 0.8440(2) 0.48741(16) 0.0598(7) Uani 1 1 d . . . . .
H104 H 0.781518 0.829269 0.513346 0.072 Uiso 1 1 calc R U . . .
C59 C 0.9553(8) 0.6772(5) 0.7378(4) 0.0408(16) Uani 0.432(10) 1 d . . P A 1
H59A H 0.903237 0.699139 0.717591 0.061 Uiso 0.432(10) 1 calc R U P A 1
H59B H 0.952360 0.612644 0.709273 0.061 Uiso 0.432(10) 1 calc R U P A 1
H59C H 1.025451 0.730205 0.744456 0.061 Uiso 0.432(10) 1 calc R U P A 1
C103 C 0.9273(3) 0.8382(3) 0.50509(18) 0.0683(9) Uani 1 1 d . . . . .
H103 H 0.942154 0.820212 0.543979 0.082 Uiso 1 1 calc R U . . .
C60 C 1.0172(5) 0.6350(5) 0.8376(3) 0.0418(18) Uani 0.432(10) 1 d . . P A 1
H60A H 1.084569 0.693511 0.850221 0.063 Uiso 0.432(10) 1 calc R U P A 1
H60B H 1.025749 0.574878 0.810899 0.063 Uiso 0.432(10) 1 calc R U P A 1
H60C H 0.993156 0.619452 0.876781 0.063 Uiso 0.432(10) 1 calc R U P A 1
C60' C 1.0509(4) 0.6775(4) 0.8098(3) 0.0505(17) Uani 0.568(10) 1 d . . P A 2
H60D H 1.092207 0.738914 0.797763 0.076 Uiso 0.568(10) 1 calc R U P A 2
H60E H 1.059698 0.617221 0.783478 0.076 Uiso 0.568(10) 1 calc R U P A 2
H60F H 1.075112 0.685886 0.855973 0.076 Uiso 0.568(10) 1 calc R U P A 2
C59' C 0.9036(6) 0.6531(5) 0.7204(3) 0.0426(12) Uani 0.568(10) 1 d . . P A 2
H59D H 0.828675 0.639125 0.708665 0.064 Uiso 0.568(10) 1 calc R U P A 2
H59E H 0.919087 0.596820 0.694619 0.064 Uiso 0.568(10) 1 calc R U P A 2
H59F H 0.944558 0.717712 0.711698 0.064 Uiso 0.568(10) 1 calc R U P A 2
C71' C 0.7127(6) 0.4037(5) 0.6784(4) 0.0412(14) Uani 0.568(10) 1 d . . P A 2
H71A H 0.664164 0.346436 0.642415 0.062 Uiso 0.568(10) 1 calc R U P A 2
H71B H 0.783197 0.425211 0.668557 0.062 Uiso 0.568(10) 1 calc R U P A 2
H71C H 0.689501 0.461543 0.684274 0.062 Uiso 0.568(10) 1 calc R U P A 2
C71 C 0.6831(6) 0.3724(6) 0.6514(4) 0.0313(14) Uani 0.432(10) 1 d . . P A 1
H71D H 0.640452 0.302320 0.624705 0.047 Uiso 0.432(10) 1 calc R U P A 1
H71E H 0.750463 0.396364 0.637691 0.047 Uiso 0.432(10) 1 calc R U P A 1
H71F H 0.646162 0.418035 0.645817 0.047 Uiso 0.432(10) 1 calc R U P A 1
C70 C 0.7014(10) 0.3732(10) 0.7212(4) 0.0267(19) Uani 0.432(10) 1 d . . P A 1
H70 H 0.747543 0.444936 0.746693 0.032 Uiso 0.432(10) 1 calc R U P A 1
C72' C 0.7573(13) 0.2838(8) 0.7325(8) 0.035(2) Uani 0.568(10) 1 d . . P A 2
H72D H 0.759057 0.261491 0.772374 0.052 Uiso 0.568(10) 1 calc R U P A 2
H72E H 0.828401 0.309287 0.723818 0.052 Uiso 0.568(10) 1 calc R U P A 2
H72F H 0.711844 0.225544 0.695915 0.052 Uiso 0.568(10) 1 calc R 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
As1 C1 1.9444(16) . ?
As1 P1 2.1577(5) . ?
Ga1 Cl4 2.1639(6) . ?
Ga1 Cl1 2.1719(5) . ?
Ga1 Cl3 2.1767(6) . ?
Ga1 Cl2 2.1791(5) . ?
P1 C46 1.8445(18) . ?
F1 C29 1.352(2) . ?
F11 C41 1.341(3) . ?
F5 C33 1.351(2) . ?
F4 C32 1.348(2) . ?
F12 C42 1.341(3) . ?
F15 C45 1.350(3) . ?
F3 C31 1.336(2) . ?
F6 C35 1.352(2) . ?
F2 C30 1.341(2) . ?
F10 C39 1.348(2) . ?
F9 C38 1.341(2) . ?
N1 C1 1.367(2) . ?
N1 C2 1.398(2) . ?
N1 C4 1.451(2) . ?
N2 C1 1.345(2) . ?
N2 C3 1.363(2) . ?
N2 C16 1.452(2) . ?
F7 C36 1.343(3) . ?
F13 C43 1.344(2) . ?
F14 C44 1.342(3) . ?
F8 C37 1.345(2) . ?
N3 C46 1.352(2) . ?
N3 C47 1.379(3) . ?
N3 C61 1.451(2) . ?
N4 C46 1.347(2) . ?
N4 C48 1.377(2) . ?
N4 C49 1.451(2) . ?
C4 C5 1.406(2) . ?
C4 C9 1.407(2) . ?
C20 C19 1.388(3) . ?
C20 C21 1.398(2) . ?
C2 C3 1.373(3) . ?
C2 B1 1.665(2) . ?
C17 C18 1.396(2) . ?
C17 C16 1.399(2) . ?
C17 C22 1.520(2) . ?
C21 C16 1.399(2) . ?
C21 C25 1.519(2) . ?
C62 C63 1.392(3) . ?
C62 C61 1.399(3) . ?
C62 C67 1.523(3) . ?
C18 C19 1.385(3) . ?
C10 C5 1.524(2) . ?
C10 C11 1.529(3) . ?
C10 C12 1.533(3) . ?
C5 C6 1.396(3) . ?
C61 C66 1.398(3) . ?
C49 C54 1.393(3) . ?
C49 C50 1.404(3) . ?
C9 C8 1.387(3) . ?
C9 C13 1.526(3) . ?
C63 C64 1.386(3) . ?
C33 C32 1.380(3) . ?
C33 C28 1.395(2) . ?
C28 C29 1.393(3) . ?
C28 B1 1.654(3) . ?
C64 C65 1.384(3) . ?
C41 C42 1.386(3) . ?
C41 C40 1.401(3) . ?
C66 C65 1.396(3) . ?
C66 C70' 1.518(10) . ?
C66 C70 1.570(13) . ?
C50 C51 1.396(3) . ?
C50 C55 1.516(3) . ?
C22 C24 1.513(3) . ?
C22 C23 1.524(3) . ?
C54 C53 1.392(3) . ?
C54 C58 1.519(3) . ?
C29 C30 1.380(3) . ?
C25 C26 1.518(3) . ?
C25 C27 1.527(3) . ?
C40 C45 1.388(3) . ?
C40 B1 1.668(3) . ?
C58 C59 1.390(7) . ?
C58 C60' 1.545(5) . ?
C58 C60 1.576(6) . ?
C58 C59' 1.627(6) . ?
C67 C68 1.524(3) . ?
C67 C69 1.537(3) . ?
C13 C15 1.534(3) . ?
C13 C14 1.542(3) . ?
C6 C7 1.387(3) . ?
C34 C35 1.383(3) . ?
C34 C39 1.401(3) . ?
C34 B1 1.657(3) . ?
C42 C43 1.370(4) . ?
C32 C31 1.375(3) . ?
C8 C7 1.384(3) . ?
C30 C31 1.381(3) . ?
C45 C44 1.396(3) . ?
C47 C48 1.353(3) . ?
C51 C52 1.375(4) . ?
C39 C38 1.376(3) . ?
C53 C52 1.382(3) . ?
C43 C44 1.374(4) . ?
C55 C56 1.532(3) . ?
C55 C57 1.539(4) . ?
C35 C36 1.391(3) . ?
C38 C37 1.376(4) . ?
C70' C71' 1.525(8) . ?
C70' C72' 1.527(16) . ?
C37 C36 1.371(3) . ?
C100 C101 1.603(5) . ?
C72 C70 1.53(2) . ?
C106 C105 1.379(5) . ?
C106 C101 1.391(5) . ?
C102 C101 1.378(5) . ?
C102 C103 1.404(5) . ?
C105 C104 1.389(5) . ?
C104 C103 1.356(5) . ?
C71 C70 1.493(10) . ?

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
C1 As1 P1 103.95(5) . . ?
Cl4 Ga1 Cl1 108.18(2) . . ?
Cl4 Ga1 Cl3 111.60(2) . . ?
Cl1 Ga1 Cl3 106.53(2) . . ?
Cl4 Ga1 Cl2 112.79(2) . . ?
Cl1 Ga1 Cl2 107.99(2) . . ?
Cl3 Ga1 Cl2 109.49(2) . . ?
C46 P1 As1 93.30(6) . . ?
C1 N1 C2 110.58(14) . . ?
C1 N1 C4 119.03(14) . . ?
C2 N1 C4 129.81(14) . . ?
C1 N2 C3 109.43(14) . . ?
C1 N2 C16 126.21(14) . . ?
C3 N2 C16 124.35(14) . . ?
C46 N3 C47 109.17(15) . . ?
C46 N3 C61 125.80(15) . . ?
C47 N3 C61 124.56(15) . . ?
C46 N4 C48 109.62(16) . . ?
C46 N4 C49 122.95(16) . . ?
C48 N4 C49 126.76(16) . . ?
N2 C1 N1 106.33(14) . . ?
N2 C1 As1 117.09(11) . . ?
N1 C1 As1 136.34(13) . . ?
C5 C4 C9 123.71(17) . . ?
C5 C4 N1 118.99(15) . . ?
C9 C4 N1 117.17(15) . . ?
C19 C20 C21 120.61(16) . . ?
C3 C2 N1 103.99(14) . . ?
C3 C2 B1 119.88(16) . . ?
N1 C2 B1 136.08(16) . . ?
C18 C17 C16 116.03(16) . . ?
C18 C17 C22 120.84(16) . . ?
C16 C17 C22 123.10(15) . . ?
N4 C46 N3 106.82(15) . . ?
N4 C46 P1 122.04(13) . . ?
N3 C46 P1 130.05(14) . . ?
N2 C3 C2 109.65(16) . . ?
C20 C21 C16 116.37(16) . . ?
C20 C21 C25 120.64(15) . . ?
C16 C21 C25 122.96(15) . . ?
C17 C16 C21 124.82(15) . . ?
C17 C16 N2 117.75(14) . . ?
C21 C16 N2 117.35(14) . . ?
C63 C62 C61 116.56(17) . . ?
C63 C62 C67 120.77(17) . . ?
C61 C62 C67 122.37(17) . . ?
C19 C18 C17 121.14(17) . . ?
C5 C10 C11 112.44(16) . . ?
C5 C10 C12 112.18(15) . . ?
C11 C10 C12 109.17(16) . . ?
C18 C19 C20 121.01(17) . . ?
C6 C5 C4 116.29(16) . . ?
C6 C5 C10 121.62(17) . . ?
C4 C5 C10 122.08(16) . . ?
C66 C61 C62 123.97(17) . . ?
C66 C61 N3 117.54(16) . . ?
C62 C61 N3 118.44(17) . . ?
C54 C49 C50 123.84(17) . . ?
C54 C49 N4 116.88(17) . . ?
C50 C49 N4 119.28(18) . . ?
C8 C9 C4 116.86(18) . . ?
C8 C9 C13 119.84(17) . . ?
C4 C9 C13 123.27(18) . . ?
C64 C63 C62 121.16(17) . . ?
F5 C33 C32 114.46(16) . . ?
F5 C33 C28 121.03(17) . . ?
C32 C33 C28 124.47(17) . . ?
C29 C28 C33 112.36(17) . . ?
C29 C28 B1 119.62(16) . . ?
C33 C28 B1 127.29(17) . . ?
C65 C64 C63 120.58(18) . . ?
F11 C41 C42 115.59(19) . . ?
F11 C41 C40 119.68(17) . . ?
C42 C41 C40 124.7(2) . . ?
C65 C66 C61 116.73(17) . . ?
C65 C66 C70' 123.7(4) . . ?
C61 C66 C70' 118.9(4) . . ?
C65 C66 C70 114.6(4) . . ?
C61 C66 C70 128.3(5) . . ?
C51 C50 C49 116.2(2) . . ?
C51 C50 C55 121.17(19) . . ?
C49 C50 C55 122.64(18) . . ?
C24 C22 C17 111.49(17) . . ?
C24 C22 C23 109.7(2) . . ?
C17 C22 C23 111.79(16) . . ?
C53 C54 C49 117.11(18) . . ?
C53 C54 C58 119.88(19) . . ?
C49 C54 C58 122.99(18) . . ?
F1 C29 C30 114.98(16) . . ?
F1 C29 C28 119.80(17) . . ?
C30 C29 C28 125.17(17) . . ?
C64 C65 C66 120.87(19) . . ?
C26 C25 C21 111.36(16) . . ?
C26 C25 C27 110.32(19) . . ?
C21 C25 C27 111.62(16) . . ?
C45 C40 C41 113.01(18) . . ?
C45 C40 B1 127.11(17) . . ?
C41 C40 B1 119.76(17) . . ?
C59 C58 C54 113.7(3) . . ?
C54 C58 C60' 110.1(2) . . ?
C59 C58 C60 114.7(4) . . ?
C54 C58 C60 108.4(3) . . ?
C54 C58 C59' 112.8(2) . . ?
C60' C58 C59' 105.3(3) . . ?
C62 C67 C68 113.89(16) . . ?
C62 C67 C69 108.62(17) . . ?
C68 C67 C69 109.97(18) . . ?
C9 C13 C15 112.22(18) . . ?
C9 C13 C14 111.19(16) . . ?
C15 C13 C14 108.37(15) . . ?
C7 C6 C5 121.44(19) . . ?
C35 C34 C39 113.45(17) . . ?
C35 C34 B1 127.79(16) . . ?
C39 C34 B1 118.68(17) . . ?
F12 C42 C43 119.96(19) . . ?
F12 C42 C41 120.7(2) . . ?
C43 C42 C41 119.3(2) . . ?
F4 C32 C31 119.51(18) . . ?
F4 C32 C33 120.23(17) . . ?
C31 C32 C33 120.25(17) . . ?
C7 C8 C9 121.29(18) . . ?
F2 C30 C29 120.68(17) . . ?
F2 C30 C31 119.82(18) . . ?
C29 C30 C31 119.49(18) . . ?
F15 C45 C40 121.79(18) . . ?
F15 C45 C44 114.3(2) . . ?
C40 C45 C44 123.9(2) . . ?
C48 C47 N3 107.37(17) . . ?
C52 C51 C50 121.4(2) . . ?
C8 C7 C6 120.41(19) . . ?
C47 C48 N4 107.02(18) . . ?
F10 C39 C38 116.05(18) . . ?
F10 C39 C34 119.52(17) . . ?
C38 C39 C34 124.4(2) . . ?
F3 C31 C32 120.92(17) . . ?
F3 C31 C30 120.83(18) . . ?
C32 C31 C30 118.24(18) . . ?
C52 C53 C54 120.7(2) . . ?
F13 C43 C42 120.4(2) . . ?
F13 C43 C44 120.4(2) . . ?
C42 C43 C44 119.2(2) . . ?
C50 C55 C56 112.6(2) . . ?
C50 C55 C57 110.91(18) . . ?
C56 C55 C57 109.0(2) . . ?
F6 C35 C34 121.12(17) . . ?
F6 C35 C36 114.92(18) . . ?
C34 C35 C36 123.96(19) . . ?
C51 C52 C53 120.8(2) . . ?
F14 C44 C43 120.3(2) . . ?
F14 C44 C45 119.8(2) . . ?
C43 C44 C45 119.9(2) . . ?
F9 C38 C39 120.8(2) . . ?
F9 C38 C37 119.98(19) . . ?
C39 C38 C37 119.2(2) . . ?
C66 C70' C71' 107.7(5) . . ?
C66 C70' C72' 113.9(8) . . ?
C71' C70' C72' 109.0(9) . . ?
F8 C37 C36 120.2(2) . . ?
F8 C37 C38 120.3(2) . . ?
C36 C37 C38 119.43(19) . . ?
F7 C36 C37 120.4(2) . . ?
F7 C36 C35 120.1(2) . . ?
C37 C36 C35 119.5(2) . . ?
C28 B1 C34 104.78(14) . . ?
C28 B1 C2 115.39(15) . . ?
C34 B1 C2 111.42(14) . . ?
C28 B1 C40 112.97(14) . . ?
C34 B1 C40 110.79(16) . . ?
C2 B1 C40 101.67(14) . . ?
C105 C106 C101 120.1(3) . . ?
C101 C102 C103 120.8(3) . . ?
C106 C105 C104 121.1(3) . . ?
C102 C101 C106 118.5(3) . . ?
C102 C101 C100 122.1(3) . . ?
C106 C101 C100 119.3(3) . . ?
C103 C104 C105 119.1(3) . . ?
C104 C103 C102 120.3(3) . . ?
C71 C70 C72 112.1(12) . . ?
C71 C70 C66 119.1(8) . . ?
C72 C70 C66 103.0(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -1.23(18) . . . . ?
C16 N2 C1 N1 -179.90(14) . . . . ?
C3 N2 C1 As1 174.09(11) . . . . ?
C16 N2 C1 As1 -4.6(2) . . . . ?
C2 N1 C1 N2 1.04(18) . . . . ?
C4 N1 C1 N2 -171.06(14) . . . . ?
C2 N1 C1 As1 -172.92(13) . . . . ?
C4 N1 C1 As1 15.0(2) . . . . ?
C1 N1 C4 C5 -102.48(18) . . . . ?
C2 N1 C4 C5 87.2(2) . . . . ?
C1 N1 C4 C9 73.4(2) . . . . ?
C2 N1 C4 C9 -96.9(2) . . . . ?
C1 N1 C2 C3 -0.44(18) . . . . ?
C4 N1 C2 C3 170.56(16) . . . . ?
C1 N1 C2 B1 177.17(17) . . . . ?
C4 N1 C2 B1 -11.8(3) . . . . ?
C48 N4 C46 N3 0.2(2) . . . . ?
C49 N4 C46 N3 171.37(17) . . . . ?
C48 N4 C46 P1 -168.98(15) . . . . ?
C49 N4 C46 P1 2.2(3) . . . . ?
C47 N3 C46 N4 -0.1(2) . . . . ?
C61 N3 C46 N4 -172.46(17) . . . . ?
C47 N3 C46 P1 167.89(16) . . . . ?
C61 N3 C46 P1 -4.5(3) . . . . ?
As1 P1 C46 N4 -119.57(15) . . . . ?
As1 P1 C46 N3 74.02(17) . . . . ?
C1 N2 C3 C2 1.00(19) . . . . ?
C16 N2 C3 C2 179.69(15) . . . . ?
N1 C2 C3 N2 -0.33(18) . . . . ?
B1 C2 C3 N2 -178.42(14) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C19 C20 C21 C25 177.25(17) . . . . ?
C18 C17 C16 C21 -2.0(3) . . . . ?
C22 C17 C16 C21 176.04(16) . . . . ?
C18 C17 C16 N2 -178.63(15) . . . . ?
C22 C17 C16 N2 -0.6(2) . . . . ?
C20 C21 C16 C17 2.1(3) . . . . ?
C25 C21 C16 C17 -175.92(16) . . . . ?
C20 C21 C16 N2 178.77(15) . . . . ?
C25 C21 C16 N2 0.8(2) . . . . ?
C1 N2 C16 C17 -90.7(2) . . . . ?
C3 N2 C16 C17 90.9(2) . . . . ?
C1 N2 C16 C21 92.4(2) . . . . ?
C3 N2 C16 C21 -86.1(2) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C22 C17 C18 C19 -177.48(17) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C21 C20 C19 C18 -0.5(3) . . . . ?
C9 C4 C5 C6 0.4(3) . . . . ?
N1 C4 C5 C6 176.04(16) . . . . ?
C9 C4 C5 C10 179.58(17) . . . . ?
N1 C4 C5 C10 -4.8(2) . . . . ?
C11 C10 C5 C6 27.4(3) . . . . ?
C12 C10 C5 C6 -96.1(2) . . . . ?
C11 C10 C5 C4 -151.73(17) . . . . ?
C12 C10 C5 C4 84.8(2) . . . . ?
C63 C62 C61 C66 -3.6(3) . . . . ?
C67 C62 C61 C66 170.15(18) . . . . ?
C63 C62 C61 N3 179.01(15) . . . . ?
C67 C62 C61 N3 -7.2(2) . . . . ?
C46 N3 C61 C66 81.7(2) . . . . ?
C47 N3 C61 C66 -89.5(3) . . . . ?
C46 N3 C61 C62 -100.7(2) . . . . ?
C47 N3 C61 C62 88.0(2) . . . . ?
C46 N4 C49 C54 -83.2(2) . . . . ?
C48 N4 C49 C54 86.4(3) . . . . ?
C46 N4 C49 C50 95.9(2) . . . . ?
C48 N4 C49 C50 -94.5(3) . . . . ?
C5 C4 C9 C8 -0.2(3) . . . . ?
N1 C4 C9 C8 -175.91(16) . . . . ?
C5 C4 C9 C13 -178.23(17) . . . . ?
N1 C4 C9 C13 6.1(3) . . . . ?
C61 C62 C63 C64 0.6(3) . . . . ?
C67 C62 C63 C64 -173.28(17) . . . . ?
F5 C33 C28 C29 176.35(16) . . . . ?
C32 C33 C28 C29 -1.2(3) . . . . ?
F5 C33 C28 B1 6.3(3) . . . . ?
C32 C33 C28 B1 -171.27(18) . . . . ?
C62 C63 C64 C65 2.1(3) . . . . ?
C62 C61 C66 C65 3.7(3) . . . . ?
N3 C61 C66 C65 -178.87(17) . . . . ?
C62 C61 C66 C70' -166.8(4) . . . . ?
N3 C61 C66 C70' 10.6(4) . . . . ?
C62 C61 C66 C70 176.0(5) . . . . ?
N3 C61 C66 C70 -6.5(6) . . . . ?
C54 C49 C50 C51 1.1(3) . . . . ?
N4 C49 C50 C51 -177.84(18) . . . . ?
C54 C49 C50 C55 -177.47(19) . . . . ?
N4 C49 C50 C55 3.6(3) . . . . ?
C18 C17 C22 C24 64.2(3) . . . . ?
C16 C17 C22 C24 -113.7(2) . . . . ?
C18 C17 C22 C23 -59.0(3) . . . . ?
C16 C17 C22 C23 123.1(2) . . . . ?
C50 C49 C54 C53 -1.6(3) . . . . ?
N4 C49 C54 C53 177.42(18) . . . . ?
C50 C49 C54 C58 176.74(19) . . . . ?
N4 C49 C54 C58 -4.3(3) . . . . ?
C33 C28 C29 F1 -176.75(16) . . . . ?
B1 C28 C29 F1 -5.8(3) . . . . ?
C33 C28 C29 C30 0.5(3) . . . . ?
B1 C28 C29 C30 171.44(18) . . . . ?
C63 C64 C65 C66 -2.0(3) . . . . ?
C61 C66 C65 C64 -0.8(3) . . . . ?
C70' C66 C65 C64 169.2(4) . . . . ?
C70 C66 C65 C64 -174.2(5) . . . . ?
C20 C21 C25 C26 -66.7(2) . . . . ?
C16 C21 C25 C26 111.2(2) . . . . ?
C20 C21 C25 C27 57.0(2) . . . . ?
C16 C21 C25 C27 -125.0(2) . . . . ?
F11 C41 C40 C45 178.85(16) . . . . ?
C42 C41 C40 C45 -1.5(3) . . . . ?
F11 C41 C40 B1 2.6(3) . . . . ?
C42 C41 C40 B1 -177.79(17) . . . . ?
C53 C54 C58 C59 -32.1(5) . . . . ?
C49 C54 C58 C59 149.7(5) . . . . ?
C53 C54 C58 C60' 57.6(4) . . . . ?
C49 C54 C58 C60' -120.6(4) . . . . ?
C53 C54 C58 C60 96.7(4) . . . . ?
C49 C54 C58 C60 -81.5(4) . . . . ?
C53 C54 C58 C59' -59.6(4) . . . . ?
C49 C54 C58 C59' 122.1(3) . . . . ?
C63 C62 C67 C68 -46.8(2) . . . . ?
C61 C62 C67 C68 139.73(18) . . . . ?
C63 C62 C67 C69 76.1(2) . . . . ?
C61 C62 C67 C69 -97.4(2) . . . . ?
C8 C9 C13 C15 63.3(2) . . . . ?
C4 C9 C13 C15 -118.7(2) . . . . ?
C8 C9 C13 C14 -58.3(2) . . . . ?
C4 C9 C13 C14 119.7(2) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C10 C5 C6 C7 -179.73(18) . . . . ?
F11 C41 C42 F12 0.0(3) . . . . ?
C40 C41 C42 F12 -179.64(17) . . . . ?
F11 C41 C42 C43 179.97(17) . . . . ?
C40 C41 C42 C43 0.3(3) . . . . ?
F5 C33 C32 F4 2.1(3) . . . . ?
C28 C33 C32 F4 179.79(17) . . . . ?
F5 C33 C32 C31 -176.74(18) . . . . ?
C28 C33 C32 C31 0.9(3) . . . . ?
C4 C9 C8 C7 0.1(3) . . . . ?
C13 C9 C8 C7 178.24(19) . . . . ?
F1 C29 C30 F2 -1.2(3) . . . . ?
C28 C29 C30 F2 -178.54(18) . . . . ?
F1 C29 C30 C31 177.79(18) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C41 C40 C45 F15 -177.26(17) . . . . ?
B1 C40 C45 F15 -1.3(3) . . . . ?
C41 C40 C45 C44 1.5(3) . . . . ?
B1 C40 C45 C44 177.51(18) . . . . ?
C46 N3 C47 C48 0.0(3) . . . . ?
C61 N3 C47 C48 172.4(2) . . . . ?
C49 C50 C51 C52 0.5(3) . . . . ?
C55 C50 C51 C52 179.1(2) . . . . ?
C9 C8 C7 C6 -0.3(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
N3 C47 C48 N4 0.2(3) . . . . ?
C46 N4 C48 C47 -0.2(3) . . . . ?
C49 N4 C48 C47 -171.0(2) . . . . ?
C35 C34 C39 F10 176.11(19) . . . . ?
B1 C34 C39 F10 -6.9(3) . . . . ?
C35 C34 C39 C38 -1.5(3) . . . . ?
B1 C34 C39 C38 175.5(2) . . . . ?
F4 C32 C31 F3 0.2(3) . . . . ?
C33 C32 C31 F3 179.07(19) . . . . ?
F4 C32 C31 C30 -178.77(18) . . . . ?
C33 C32 C31 C30 0.1(3) . . . . ?
F2 C30 C31 F3 -0.7(3) . . . . ?
C29 C30 C31 F3 -179.70(19) . . . . ?
F2 C30 C31 C32 178.24(19) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C49 C54 C53 C52 0.4(3) . . . . ?
C58 C54 C53 C52 -177.9(2) . . . . ?
F12 C42 C43 F13 0.4(3) . . . . ?
C41 C42 C43 F13 -179.55(18) . . . . ?
F12 C42 C43 C44 -179.09(18) . . . . ?
C41 C42 C43 C44 1.0(3) . . . . ?
C51 C50 C55 C56 21.8(3) . . . . ?
C49 C50 C55 C56 -159.7(2) . . . . ?
C51 C50 C55 C57 -100.7(2) . . . . ?
C49 C50 C55 C57 77.8(3) . . . . ?
C39 C34 C35 F6 -177.1(2) . . . . ?
B1 C34 C35 F6 6.3(4) . . . . ?
C39 C34 C35 C36 2.8(3) . . . . ?
B1 C34 C35 C36 -173.9(2) . . . . ?
C50 C51 C52 C53 -1.5(4) . . . . ?
C54 C53 C52 C51 1.1(4) . . . . ?
F13 C43 C44 F14 -1.4(3) . . . . ?
C42 C43 C44 F14 178.12(19) . . . . ?
F13 C43 C44 C45 179.61(19) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
F15 C45 C44 F14 -0.6(3) . . . . ?
C40 C45 C44 F14 -179.46(18) . . . . ?
F15 C45 C44 C43 178.46(19) . . . . ?
C40 C45 C44 C43 -0.4(3) . . . . ?
F10 C39 C38 F9 1.5(3) . . . . ?
C34 C39 C38 F9 179.2(2) . . . . ?
F10 C39 C38 C37 -178.1(2) . . . . ?
C34 C39 C38 C37 -0.4(4) . . . . ?
C65 C66 C70' C71' 68.8(7) . . . . ?
C61 C66 C70' C71' -121.4(5) . . . . ?
C65 C66 C70' C72' -52.2(9) . . . . ?
C61 C66 C70' C72' 117.6(8) . . . . ?
F9 C38 C37 F8 -1.0(4) . . . . ?
C39 C38 C37 F8 178.7(2) . . . . ?
F9 C38 C37 C36 -178.4(2) . . . . ?
C39 C38 C37 C36 1.2(4) . . . . ?
F8 C37 C36 F7 2.7(4) . . . . ?
C38 C37 C36 F7 -179.8(2) . . . . ?
F8 C37 C36 C35 -177.4(2) . . . . ?
C38 C37 C36 C35 0.1(4) . . . . ?
F6 C35 C36 F7 -2.5(4) . . . . ?
C34 C35 C36 F7 177.7(2) . . . . ?
F6 C35 C36 C37 177.6(2) . . . . ?
C34 C35 C36 C37 -2.2(4) . . . . ?
C29 C28 B1 C34 -48.5(2) . . . . ?
C33 C28 B1 C34 120.99(19) . . . . ?
C29 C28 B1 C2 74.5(2) . . . . ?
C33 C28 B1 C2 -116.09(19) . . . . ?
C29 C28 B1 C40 -169.15(16) . . . . ?
C33 C28 B1 C40 0.3(3) . . . . ?
C35 C34 B1 C28 128.2(2) . . . . ?
C39 C34 B1 C28 -48.3(2) . . . . ?
C35 C34 B1 C2 2.7(3) . . . . ?
C39 C34 B1 C2 -173.76(18) . . . . ?
C35 C34 B1 C40 -109.7(2) . . . . ?
C39 C34 B1 C40 73.8(2) . . . . ?
C3 C2 B1 C28 158.04(16) . . . . ?
N1 C2 B1 C28 -19.3(3) . . . . ?
C3 C2 B1 C34 -82.6(2) . . . . ?
N1 C2 B1 C34 100.0(2) . . . . ?
C3 C2 B1 C40 35.4(2) . . . . ?
N1 C2 B1 C40 -141.92(19) . . . . ?
C45 C40 B1 C28 116.3(2) . . . . ?
C41 C40 B1 C28 -68.0(2) . . . . ?
C45 C40 B1 C34 -0.9(3) . . . . ?
C41 C40 B1 C34 174.81(16) . . . . ?
C45 C40 B1 C2 -119.43(19) . . . . ?
C41 C40 B1 C2 56.3(2) . . . . ?
C101 C106 C105 C104 -0.3(4) . . . . ?
C103 C102 C101 C106 0.1(5) . . . . ?
C103 C102 C101 C100 -179.5(3) . . . . ?
C105 C106 C101 C102 -0.2(4) . . . . ?
C105 C106 C101 C100 179.4(3) . . . . ?
C106 C105 C104 C103 0.8(5) . . . . ?
C105 C104 C103 C102 -0.9(5) . . . . ?
C101 C102 C103 C104 0.4(5) . . . . ?
C65 C66 C70 C71 42.3(11) . . . . ?
C61 C66 C70 C71 -130.2(7) . . . . ?
C65 C66 C70 C72 -82.5(10) . . . . ?
C61 C66 C70 C72 105.0(10) . . . . ?

_refine_diff_density_max         2.650
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_ph40ph
_database_code_depnum_ccdc_archive 'CCDC 1942673'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C72 H71 B F15 N4 P2), C4 H8 O'
_chemical_formula_sum            'C74 H75 B F15 N4 O0.50 P2'
_chemical_formula_weight         1386.13

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

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

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

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

_cell_length_a                   12.5253(2)
_cell_length_b                   15.4459(2)
_cell_length_c                   20.2657(2)
_cell_angle_alpha                105.855(2)
_cell_angle_beta                 90.306(2)
_cell_angle_gamma                112.409(2)
_cell_volume                     3460.20(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    82449
_cell_measurement_theta_min      3.2590
_cell_measurement_theta_max      77.4590

_exptl_crystal_description       irregular
_exptl_crystal_colour            'red-green dichroic'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1442
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.147
_exptl_absorpt_coefficient_mu    1.319
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144778
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         77.620
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14569
_reflns_number_gt                13627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_exptl_special_details           
;
 A suitable single crystal was mounted on a MiTiGen mount in perfluorinated
 inert oil at 100K.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'

_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 H atoms, except H atoms in methyl groups, were placed in idealised positions
 and refined using a riding model, with a common U restrained to be 1.2 times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl hydrogens were located in difference synthesis. Methyl groups
 were idealized and refined as rigid groups allowed to rotate but not tip.

 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.

 One THF molecule is located on a special position (inversion center) and 
 is also disordered over two positions around this. This THF molecule was 
 refined with a discrete disorder model using several restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+2.1893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14569
_refine_ls_number_parameters     908
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.24967(4) 0.60581(3) 0.28259(2) 0.03086(10) Uani 1 1 d . . . . .
P2 P 0.41212(4) 0.68317(3) 0.25215(3) 0.03595(11) Uani 1 1 d . . . . .
F1 F -0.02854(8) 0.20140(7) 0.25331(5) 0.0329(2) Uani 1 1 d . . . . .
F11 F 0.12383(8) 0.02336(7) 0.27736(5) 0.0325(2) Uani 1 1 d . . . . .
F15 F 0.17178(9) 0.34483(7) 0.40769(5) 0.0352(2) Uani 1 1 d . . . . .
F10 F 0.34944(9) 0.16758(9) 0.36267(5) 0.0382(2) Uani 1 1 d . . . . .
F6 F 0.35166(9) 0.25889(8) 0.15778(5) 0.0373(2) Uani 1 1 d . . . . .
F5 F 0.22235(9) 0.06010(8) 0.14039(5) 0.0384(2) Uani 1 1 d . . . . .
F12 F 0.00976(10) -0.04505(8) 0.37470(6) 0.0409(2) Uani 1 1 d . . . . .
F14 F 0.06077(10) 0.27442(8) 0.50350(5) 0.0423(3) Uani 1 1 d . . . . .
F7 F 0.55803(10) 0.25001(9) 0.14141(6) 0.0446(3) Uani 1 1 d . . . . .
F3 F -0.16356(10) -0.05336(8) 0.04613(6) 0.0482(3) Uani 1 1 d . . . . .
F9 F 0.54904(9) 0.15188(9) 0.34232(6) 0.0459(3) Uani 1 1 d . . . . .
F2 F -0.19994(9) 0.07995(9) 0.15382(6) 0.0451(3) Uani 1 1 d . . . . .
F4 F 0.05072(11) -0.06119(8) 0.04429(6) 0.0466(3) Uani 1 1 d . . . . .
F13 F -0.02509(11) 0.07877(9) 0.48899(6) 0.0468(3) Uani 1 1 d . . . . .
F8 F 0.65761(9) 0.19100(9) 0.23084(7) 0.0471(3) Uani 1 1 d . . . . .
N1 N 0.20534(11) 0.40683(9) 0.26593(6) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.37488(11) 0.50086(10) 0.32423(7) 0.0250(3) Uani 1 1 d . . . . .
N3 N 0.48514(13) 0.84714(11) 0.20638(7) 0.0322(3) Uani 1 1 d . . . . .
N4 N 0.31425(12) 0.82418(11) 0.23841(7) 0.0306(3) Uani 1 1 d . . . . .
C2 C 0.25122(13) 0.34278(11) 0.28108(8) 0.0245(3) Uani 1 1 d . . . . .
C40 C 0.14972(13) 0.18765(12) 0.33431(8) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.28203(13) 0.50291(11) 0.29127(8) 0.0252(3) Uani 1 1 d . . . . .
C3 C 0.35699(13) 0.40517(11) 0.31737(8) 0.0258(3) Uani 1 1 d . . . . .
H3 H 0.410976 0.385313 0.335452 0.031 Uiso 1 1 calc R U . . .
C28 C 0.11102(14) 0.14685(12) 0.20014(8) 0.0279(3) Uani 1 1 d . . . . .
C41 C 0.10702(14) 0.08915(12) 0.33165(8) 0.0280(3) Uani 1 1 d . . . . .
C4 C 0.09328(13) 0.38298(11) 0.22855(8) 0.0265(3) Uani 1 1 d . . . . .
C42 C 0.04961(14) 0.05109(13) 0.38199(9) 0.0317(3) Uani 1 1 d . . . . .
C61 C 0.20745(14) 0.79050(13) 0.26857(9) 0.0301(3) Uani 1 1 d . . . . .
C16 C 0.47142(13) 0.58322(11) 0.36965(8) 0.0276(3) Uani 1 1 d . . . . .
C29 C -0.00187(14) 0.14250(12) 0.19965(8) 0.0298(3) Uani 1 1 d . . . . .
C39 C 0.39346(14) 0.18564(12) 0.30473(8) 0.0296(3) Uani 1 1 d . . . . .
C5 C 0.08109(14) 0.35213(12) 0.15626(8) 0.0291(3) Uani 1 1 d . . . . .
C45 C 0.13250(14) 0.24689(12) 0.39504(8) 0.0286(3) Uani 1 1 d . . . . .
C44 C 0.07536(15) 0.21207(13) 0.44683(9) 0.0322(3) Uani 1 1 d . . . . .
C33 C 0.12196(15) 0.07392(12) 0.14581(9) 0.0317(3) Uani 1 1 d . . . . .
C34 C 0.33501(14) 0.21022(11) 0.25957(8) 0.0269(3) Uani 1 1 d . . . . .
C62 C 0.21161(15) 0.82906(13) 0.33965(9) 0.0324(3) Uani 1 1 d . . . . .
C9 C 0.00327(14) 0.39444(12) 0.26654(9) 0.0302(3) Uani 1 1 d . . . . .
C17 C 0.45148(16) 0.62279(13) 0.43689(9) 0.0340(4) Uani 1 1 d . . . . .
C46 C 0.39728(14) 0.78666(13) 0.23348(8) 0.0300(3) Uani 1 1 d . . . . .
C30 C -0.09377(15) 0.07812(13) 0.14938(9) 0.0354(4) Uani 1 1 d . . . . .
C36 C 0.50362(15) 0.22684(13) 0.19496(9) 0.0342(4) Uani 1 1 d . . . . .
C43 C 0.03269(15) 0.11376(14) 0.44010(9) 0.0339(4) Uani 1 1 d . . . . .
C35 C 0.39705(15) 0.23183(12) 0.20503(9) 0.0308(3) Uani 1 1 d . . . . .
C13 C 0.01380(14) 0.42877(13) 0.34509(9) 0.0322(3) Uani 1 1 d . . . . .
H13 H 0.095450 0.444657 0.363499 0.039 Uiso 1 1 calc R U . . .
C21 C 0.57985(14) 0.61412(12) 0.34547(9) 0.0308(3) Uani 1 1 d . . . . .
C38 C 0.49992(15) 0.17803(13) 0.29605(9) 0.0335(4) Uani 1 1 d . . . . .
C10 C 0.18193(15) 0.35064(13) 0.11551(9) 0.0325(3) Uani 1 1 d . . . . .
H10 H 0.246731 0.356492 0.147754 0.039 Uiso 1 1 calc R U . . .
C31 C -0.07591(16) 0.01044(13) 0.09552(9) 0.0377(4) Uani 1 1 d . . . . .
C32 C 0.03234(17) 0.00747(13) 0.09456(9) 0.0363(4) Uani 1 1 d . . . . .
C66 C 0.10629(15) 0.72301(13) 0.22487(9) 0.0349(4) Uani 1 1 d . . . . .
C47 C 0.45610(17) 0.91999(14) 0.19524(9) 0.0368(4) Uani 1 1 d . . . . .
H47 H 0.502447 0.970763 0.176989 0.044 Uiso 1 1 calc R U . . .
C63 C 0.10851(16) 0.79488(14) 0.36816(10) 0.0373(4) Uani 1 1 d . . . . .
H63 H 0.108006 0.817730 0.416650 0.045 Uiso 1 1 calc R U . . .
C37 C 0.55499(15) 0.19812(13) 0.24060(10) 0.0355(4) Uani 1 1 d . . . . .
C54 C 0.68916(16) 0.90355(14) 0.24974(11) 0.0392(4) Uani 1 1 d . . . . .
C6 C -0.02799(15) 0.32652(14) 0.12154(9) 0.0367(4) Uani 1 1 d . . . . .
H6 H -0.040002 0.302885 0.072479 0.044 Uiso 1 1 calc R U . . .
C48 C 0.34977(17) 0.90578(14) 0.21503(9) 0.0369(4) Uani 1 1 d . . . . .
H48 H 0.307097 0.944604 0.213257 0.044 Uiso 1 1 calc R U . . .
C49 C 0.59828(16) 0.84308(14) 0.19710(10) 0.0361(4) Uani 1 1 d . . . . .
C25 C 0.60156(15) 0.56272(13) 0.27514(10) 0.0344(4) Uani 1 1 d . . . . .
H25 H 0.524652 0.522820 0.245928 0.041 Uiso 1 1 calc R U . . .
C19 C 0.65159(17) 0.73767(14) 0.45720(11) 0.0434(4) Uani 1 1 d . . . . .
H19 H 0.713505 0.792884 0.486978 0.052 Uiso 1 1 calc R U . . .
C64 C 0.00677(16) 0.72793(14) 0.32656(11) 0.0413(4) Uani 1 1 d . . . . .
H64 H -0.063002 0.705762 0.346842 0.050 Uiso 1 1 calc R U . . .
C8 C -0.10285(15) 0.36997(15) 0.22852(10) 0.0378(4) Uani 1 1 d . . . . .
H8 H -0.165326 0.377661 0.252308 0.045 Uiso 1 1 calc R U . . .
C18 C 0.54459(18) 0.70302(14) 0.47973(10) 0.0416(4) Uani 1 1 d . . . . .
H18 H 0.533761 0.734041 0.525063 0.050 Uiso 1 1 calc R U . . .
C20 C 0.67061(15) 0.69353(14) 0.39194(11) 0.0404(4) Uani 1 1 d . . . . .
H20 H 0.746214 0.717171 0.378194 0.048 Uiso 1 1 calc R U . . .
C58 C 0.67363(16) 0.96790(15) 0.31725(11) 0.0414(4) Uani 1 1 d . . . . .
H58 H 0.593220 0.966111 0.312686 0.050 Uiso 1 1 calc R U . . .
C15 C -0.06843(16) 0.34904(15) 0.37414(10) 0.0399(4) Uani 1 1 d . . . . .
H15A H -0.149310 0.335714 0.359556 0.060 Uiso 1 1 calc R U . . .
H15B H -0.053761 0.371635 0.424731 0.060 Uiso 1 1 calc R U . . .
H15C H -0.054695 0.288915 0.356658 0.060 Uiso 1 1 calc R U . . .
C65 C 0.00500(16) 0.69295(14) 0.25629(11) 0.0417(4) Uani 1 1 d . . . . .
H65 H -0.066183 0.647659 0.228688 0.050 Uiso 1 1 calc R U . . .
C50 C 0.61039(18) 0.78156(15) 0.13538(11) 0.0419(4) Uani 1 1 d . . . . .
C12 C 0.15034(18) 0.25593(14) 0.05629(9) 0.0387(4) Uani 1 1 d . . . . .
H12A H 0.113241 0.199486 0.073661 0.058 Uiso 1 1 calc R U . . .
H12B H 0.221078 0.253448 0.037018 0.058 Uiso 1 1 calc R U . . .
H12C H 0.096434 0.254060 0.020190 0.058 Uiso 1 1 calc R U . . .
C7 C -0.11926(16) 0.33499(16) 0.15743(10) 0.0418(4) Uani 1 1 d . . . . .
H7 H -0.193204 0.316619 0.132940 0.050 Uiso 1 1 calc R U . . .
C67 C 0.32170(16) 0.90676(15) 0.38539(10) 0.0397(4) Uani 1 1 d . . . . .
H67 H 0.382373 0.928420 0.354740 0.048 Uiso 1 1 calc R U . . .
C14 C -0.01038(17) 0.52181(15) 0.37149(11) 0.0430(4) Uani 1 1 d . . . . .
H14A H 0.042774 0.573426 0.353845 0.064 Uiso 1 1 calc R U . . .
H14B H 0.001585 0.543976 0.422135 0.064 Uiso 1 1 calc R U . . .
H14C H -0.090944 0.507413 0.355338 0.064 Uiso 1 1 calc R U . . .
C22 C 0.33829(18) 0.57858(15) 0.46555(10) 0.0421(4) Uani 1 1 d . . . . .
H22 H 0.284657 0.521092 0.427497 0.051 Uiso 1 1 calc R U . . .
C60 C 0.75961(17) 1.07484(15) 0.33294(12) 0.0459(5) Uani 1 1 d . . . . .
H60A H 0.839194 1.078999 0.339457 0.069 Uiso 1 1 calc R U . . .
H60B H 0.743398 1.114625 0.375157 0.069 Uiso 1 1 calc R U . . .
H60C H 0.751285 1.099372 0.294265 0.069 Uiso 1 1 calc R U . . .
C51 C 0.7230(2) 0.78378(17) 0.12788(12) 0.0500(5) Uani 1 1 d . . . . .
H51 H 0.736261 0.744151 0.086551 0.060 Uiso 1 1 calc R U . . .
C26 C 0.67714(17) 0.63463(16) 0.23857(12) 0.0450(5) Uani 1 1 d . . . . .
H26A H 0.641587 0.680251 0.235616 0.067 Uiso 1 1 calc R U . . .
H26B H 0.683426 0.598261 0.191907 0.067 Uiso 1 1 calc R U . . .
H26C H 0.754878 0.671503 0.264743 0.067 Uiso 1 1 calc R U . . .
C27 C 0.65838(17) 0.49261(15) 0.28160(12) 0.0434(4) Uani 1 1 d . . . . .
H27A H 0.733995 0.530214 0.310159 0.065 Uiso 1 1 calc R U . . .
H27B H 0.669440 0.458095 0.235543 0.065 Uiso 1 1 calc R U . . .
H27C H 0.607946 0.444803 0.303220 0.065 Uiso 1 1 calc R U . . .
C70 C 0.10566(19) 0.68449(17) 0.14748(10) 0.0461(5) Uani 1 1 d . . . . .
H70 H 0.186736 0.691970 0.138693 0.055 Uiso 1 1 calc R U . . .
B1 B 0.20875(15) 0.22242(13) 0.26764(9) 0.0257(3) Uani 1 1 d . . . . .
C52 C 0.81410(19) 0.84220(17) 0.17920(14) 0.0519(5) Uani 1 1 d . . . . .
H52 H 0.889058 0.841794 0.173039 0.062 Uiso 1 1 calc R U . . .
C55 C 0.5097(2) 0.71893(16) 0.07953(11) 0.0491(5) Uani 1 1 d . . . . .
H55 H 0.436237 0.709622 0.101250 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2261(2) 0.43875(15) 0.08680(12) 0.0491(5) Uani 1 1 d . . . . .
H11A H 0.164042 0.434152 0.054643 0.074 Uiso 1 1 calc R U . . .
H11B H 0.293427 0.438680 0.062456 0.074 Uiso 1 1 calc R U . . .
H11C H 0.248857 0.499651 0.124995 0.074 Uiso 1 1 calc R U . . .
C53 C 0.79832(17) 0.90111(16) 0.23923(13) 0.0479(5) Uani 1 1 d . . . . .
H53 H 0.862439 0.940779 0.274123 0.058 Uiso 1 1 calc R U . . .
C69 C 0.3000(2) 0.99568(15) 0.42608(13) 0.0500(5) Uani 1 1 d . . . . .
H69A H 0.265414 1.018417 0.394359 0.075 Uiso 1 1 calc R U . . .
H69B H 0.373897 1.048242 0.450211 0.075 Uiso 1 1 calc R U . . .
H69C H 0.246667 0.977740 0.459902 0.075 Uiso 1 1 calc R U . . .
C59 C 0.6840(3) 0.92683(19) 0.37654(13) 0.0614(6) Uani 1 1 d . . . . .
H59A H 0.628125 0.858469 0.365304 0.092 Uiso 1 1 calc R U . . .
H59B H 0.667565 0.965764 0.419066 0.092 Uiso 1 1 calc R U . . .
H59C H 0.763128 0.929945 0.383221 0.092 Uiso 1 1 calc R U . . .
C24 C 0.3570(2) 0.5400(2) 0.52438(13) 0.0638(7) Uani 1 1 d . . . . .
H24A H 0.392996 0.492889 0.508239 0.096 Uiso 1 1 calc R U . . .
H24B H 0.281887 0.507423 0.539613 0.096 Uiso 1 1 calc R U . . .
H24C H 0.408137 0.594734 0.563091 0.096 Uiso 1 1 calc R U . . .
C23 C 0.2780(2) 0.6502(2) 0.48793(14) 0.0611(6) Uani 1 1 d . . . . .
H23A H 0.328867 0.708096 0.524841 0.092 Uiso 1 1 calc R U . . .
H23B H 0.204637 0.617769 0.504892 0.092 Uiso 1 1 calc R U . . .
H23C H 0.262223 0.670226 0.448337 0.092 Uiso 1 1 calc R U . . .
C68 C 0.3689(2) 0.86686(18) 0.43458(15) 0.0683(8) Uani 1 1 d . . . . .
H68A H 0.311175 0.845919 0.465624 0.102 Uiso 1 1 calc R U . . .
H68B H 0.440978 0.918305 0.461869 0.102 Uiso 1 1 calc R U . . .
H68C H 0.384729 0.810740 0.407835 0.102 Uiso 1 1 calc R U . . .
C71 C 0.0263(2) 0.57578(19) 0.11845(14) 0.0651(7) Uani 1 1 d . . . . .
H71A H 0.045799 0.538708 0.145347 0.098 Uiso 1 1 calc R U . . .
H71B H 0.037185 0.551621 0.070047 0.098 Uiso 1 1 calc R U . . .
H71C H -0.054991 0.567300 0.121353 0.098 Uiso 1 1 calc R U . . .
C57 C 0.5090(3) 0.61699(18) 0.04452(16) 0.0681(7) Uani 1 1 d . . . . .
H57A H 0.576931 0.623862 0.019394 0.102 Uiso 1 1 calc R U . . .
H57B H 0.437761 0.577092 0.012096 0.102 Uiso 1 1 calc R U . . .
H57C H 0.511722 0.584983 0.079735 0.102 Uiso 1 1 calc R U . . .
C72 C 0.0713(3) 0.7451(2) 0.11010(13) 0.0785(9) Uani 1 1 d . . . . .
H72A H -0.009503 0.736314 0.115828 0.118 Uiso 1 1 calc R U . . .
H72B H 0.078604 0.723323 0.060809 0.118 Uiso 1 1 calc R U . . .
H72C H 0.122565 0.814547 0.129651 0.118 Uiso 1 1 calc R U . . .
C56 C 0.5107(3) 0.7714(2) 0.02582(15) 0.0831(10) Uani 1 1 d . . . . .
H56A H 0.515988 0.837779 0.048970 0.125 Uiso 1 1 calc R U . . .
H56B H 0.438955 0.734951 -0.006477 0.125 Uiso 1 1 calc R U . . .
H56C H 0.577942 0.775349 0.000396 0.125 Uiso 1 1 calc R U . . .
O100 O 0.5155(3) 1.0268(3) 0.07893(18) 0.0567(8) Uani 0.5 1 d D U P A -1
C101 C 0.4071(9) 0.9978(15) 0.0352(7) 0.069(3) Uani 0.5 1 d D U P A -1
H10A H 0.385217 1.054453 0.041565 0.083 Uiso 0.5 1 calc R U P A -1
H10B H 0.343478 0.945091 0.047572 0.083 Uiso 0.5 1 calc R U P A -1
C102 C 0.4267(9) 0.9619(12) -0.0383(7) 0.065(3) Uani 0.5 1 d D U P A -1
H10C H 0.397681 0.991980 -0.067705 0.078 Uiso 0.5 1 calc R U P A -1
H10D H 0.385549 0.889735 -0.056327 0.078 Uiso 0.5 1 calc R U P A -1
C103 C 0.5594(8) 0.9925(12) -0.0381(6) 0.054(2) Uani 0.5 1 d D U P A -1
H10E H 0.580455 0.935025 -0.048035 0.065 Uiso 0.5 1 calc R U P A -1
H10F H 0.589633 1.028967 -0.071915 0.065 Uiso 0.5 1 calc R U P A -1
C104 C 0.6032(9) 1.0577(12) 0.0353(6) 0.057(2) Uani 0.5 1 d D U P A -1
H10G H 0.675322 1.053383 0.051252 0.068 Uiso 0.5 1 calc R U P A -1
H10H H 0.621254 1.126724 0.037509 0.068 Uiso 0.5 1 calc R U P A -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
P1 C1 1.8342(16) . ?
P1 P2 2.1239(6) . ?
P2 C46 1.8135(17) . ?
F1 C29 1.3479(19) . ?
F11 C41 1.3573(18) . ?
F15 C45 1.3475(19) . ?
F10 C39 1.3525(19) . ?
F6 C35 1.345(2) . ?
F5 C33 1.354(2) . ?
F12 C42 1.338(2) . ?
F14 C44 1.3459(19) . ?
F7 C36 1.343(2) . ?
F3 C31 1.343(2) . ?
F9 C38 1.346(2) . ?
F2 C30 1.344(2) . ?
F4 C32 1.347(2) . ?
F13 C43 1.3414(19) . ?
F8 C37 1.3424(19) . ?
N1 C1 1.371(2) . ?
N1 C2 1.414(2) . ?
N1 C4 1.4565(19) . ?
N2 C1 1.353(2) . ?
N2 C3 1.374(2) . ?
N2 C16 1.4503(19) . ?
N3 C46 1.374(2) . ?
N3 C47 1.378(2) . ?
N3 C49 1.453(2) . ?
N4 C46 1.363(2) . ?
N4 C48 1.383(2) . ?
N4 C61 1.444(2) . ?
C2 C3 1.362(2) . ?
C2 B1 1.668(2) . ?
C40 C45 1.392(2) . ?
C40 C41 1.392(2) . ?
C40 B1 1.663(2) . ?
C28 C29 1.390(2) . ?
C28 C33 1.393(2) . ?
C28 B1 1.659(2) . ?
C41 C42 1.384(2) . ?
C4 C5 1.399(2) . ?
C4 C9 1.408(2) . ?
C42 C43 1.380(3) . ?
C61 C62 1.393(2) . ?
C61 C66 1.398(2) . ?
C16 C21 1.398(2) . ?
C16 C17 1.399(2) . ?
C29 C30 1.383(2) . ?
C39 C34 1.383(2) . ?
C39 C38 1.391(2) . ?
C5 C6 1.394(2) . ?
C5 C10 1.517(2) . ?
C45 C44 1.388(2) . ?
C44 C43 1.370(3) . ?
C33 C32 1.385(2) . ?
C34 C35 1.397(2) . ?
C34 B1 1.666(2) . ?
C62 C63 1.391(2) . ?
C62 C67 1.522(3) . ?
C9 C8 1.396(2) . ?
C9 C13 1.522(2) . ?
C17 C18 1.396(3) . ?
C17 C22 1.517(3) . ?
C30 C31 1.375(3) . ?
C36 C37 1.379(3) . ?
C36 C35 1.379(2) . ?
C13 C14 1.535(2) . ?
C13 C15 1.536(2) . ?
C21 C20 1.406(2) . ?
C21 C25 1.512(3) . ?
C38 C37 1.368(3) . ?
C10 C12 1.527(2) . ?
C10 C11 1.536(3) . ?
C31 C32 1.374(3) . ?
C66 C65 1.397(3) . ?
C66 C70 1.517(3) . ?
C47 C48 1.347(3) . ?
C63 C64 1.383(3) . ?
C54 C49 1.392(3) . ?
C54 C53 1.398(3) . ?
C54 C58 1.518(3) . ?
C6 C7 1.387(3) . ?
C49 C50 1.398(3) . ?
C25 C26 1.528(3) . ?
C25 C27 1.536(2) . ?
C19 C18 1.373(3) . ?
C19 C20 1.380(3) . ?
C64 C65 1.375(3) . ?
C8 C7 1.377(3) . ?
C58 C59 1.530(3) . ?
C58 C60 1.530(3) . ?
C50 C51 1.408(3) . ?
C50 C55 1.504(3) . ?
C67 C69 1.519(3) . ?
C67 C68 1.526(3) . ?
C22 C24 1.525(3) . ?
C22 C23 1.537(3) . ?
C51 C52 1.374(4) . ?
C70 C72 1.525(3) . ?
C70 C71 1.528(3) . ?
C52 C53 1.372(3) . ?
C55 C56 1.522(3) . ?
C55 C57 1.537(3) . ?
O100 C104 1.435(10) . ?
O100 C101 1.461(11) . ?
C101 C102 1.497(11) . ?
C102 C103 1.545(12) . ?
C103 C104 1.510(10) . ?

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
C1 P1 P2 96.79(5) . . ?
C46 P2 P1 105.15(6) . . ?
C1 N1 C2 111.48(12) . . ?
C1 N1 C4 119.66(13) . . ?
C2 N1 C4 128.86(13) . . ?
C1 N2 C3 109.35(13) . . ?
C1 N2 C16 127.60(13) . . ?
C3 N2 C16 122.37(13) . . ?
C46 N3 C47 110.37(14) . . ?
C46 N3 C49 125.85(14) . . ?
C47 N3 C49 123.48(15) . . ?
C46 N4 C48 110.49(14) . . ?
C46 N4 C61 126.18(14) . . ?
C48 N4 C61 123.16(14) . . ?
C3 C2 N1 103.08(13) . . ?
C3 C2 B1 119.35(14) . . ?
N1 C2 B1 137.55(13) . . ?
C45 C40 C41 112.88(14) . . ?
C45 C40 B1 127.04(14) . . ?
C41 C40 B1 120.04(14) . . ?
N2 C1 N1 105.43(13) . . ?
N2 C1 P1 131.28(12) . . ?
N1 C1 P1 123.19(11) . . ?
C2 C3 N2 110.63(14) . . ?
C29 C28 C33 112.54(15) . . ?
C29 C28 B1 119.17(14) . . ?
C33 C28 B1 127.59(15) . . ?
F11 C41 C42 115.42(15) . . ?
F11 C41 C40 119.57(14) . . ?
C42 C41 C40 124.99(15) . . ?
C5 C4 C9 122.96(14) . . ?
C5 C4 N1 118.29(13) . . ?
C9 C4 N1 118.73(14) . . ?
F12 C42 C43 119.93(15) . . ?
F12 C42 C41 121.02(16) . . ?
C43 C42 C41 119.04(16) . . ?
C62 C61 C66 124.06(16) . . ?
C62 C61 N4 117.56(15) . . ?
C66 C61 N4 118.37(15) . . ?
C21 C16 C17 123.97(15) . . ?
C21 C16 N2 118.48(14) . . ?
C17 C16 N2 117.42(14) . . ?
F1 C29 C30 115.48(15) . . ?
F1 C29 C28 119.17(14) . . ?
C30 C29 C28 125.27(16) . . ?
F10 C39 C34 121.05(14) . . ?
F10 C39 C38 114.38(15) . . ?
C34 C39 C38 124.57(15) . . ?
C6 C5 C4 117.33(15) . . ?
C6 C5 C10 119.83(15) . . ?
C4 C5 C10 122.77(14) . . ?
F15 C45 C44 114.68(14) . . ?
F15 C45 C40 121.18(14) . . ?
C44 C45 C40 124.14(16) . . ?
F14 C44 C43 119.76(15) . . ?
F14 C44 C45 120.26(16) . . ?
C43 C44 C45 119.97(16) . . ?
F5 C33 C32 114.00(15) . . ?
F5 C33 C28 121.82(15) . . ?
C32 C33 C28 124.14(17) . . ?
C39 C34 C35 112.77(14) . . ?
C39 C34 B1 126.93(14) . . ?
C35 C34 B1 120.17(14) . . ?
C63 C62 C61 116.94(16) . . ?
C63 C62 C67 120.16(16) . . ?
C61 C62 C67 122.88(16) . . ?
C8 C9 C4 116.70(16) . . ?
C8 C9 C13 118.88(15) . . ?
C4 C9 C13 124.40(14) . . ?
C18 C17 C16 116.83(17) . . ?
C18 C17 C22 119.85(16) . . ?
C16 C17 C22 123.19(15) . . ?
N4 C46 N3 104.63(14) . . ?
N4 C46 P2 135.78(13) . . ?
N3 C46 P2 119.59(12) . . ?
F2 C30 C31 120.26(16) . . ?
F2 C30 C29 120.55(16) . . ?
C31 C30 C29 119.17(17) . . ?
F7 C36 C37 119.71(15) . . ?
F7 C36 C35 120.74(16) . . ?
C37 C36 C35 119.54(16) . . ?
F13 C43 C44 120.64(16) . . ?
F13 C43 C42 120.43(16) . . ?
C44 C43 C42 118.93(15) . . ?
F6 C35 C36 116.09(15) . . ?
F6 C35 C34 119.28(14) . . ?
C36 C35 C34 124.62(16) . . ?
C9 C13 C14 111.67(15) . . ?
C9 C13 C15 112.04(15) . . ?
C14 C13 C15 109.01(14) . . ?
C16 C21 C20 116.06(16) . . ?
C16 C21 C25 122.68(15) . . ?
C20 C21 C25 121.18(16) . . ?
F9 C38 C37 120.16(15) . . ?
F9 C38 C39 120.16(16) . . ?
C37 C38 C39 119.68(16) . . ?
C5 C10 C12 112.72(15) . . ?
C5 C10 C11 110.25(15) . . ?
C12 C10 C11 109.48(15) . . ?
F3 C31 C32 120.78(17) . . ?
F3 C31 C30 120.56(18) . . ?
C32 C31 C30 118.63(16) . . ?
F4 C32 C31 119.88(16) . . ?
F4 C32 C33 120.01(17) . . ?
C31 C32 C33 120.11(16) . . ?
C65 C66 C61 116.35(17) . . ?
C65 C66 C70 121.52(17) . . ?
C61 C66 C70 122.14(17) . . ?
C48 C47 N3 107.24(16) . . ?
C64 C63 C62 120.59(18) . . ?
F8 C37 C38 120.90(17) . . ?
F8 C37 C36 120.35(16) . . ?
C38 C37 C36 118.74(15) . . ?
C49 C54 C53 116.96(19) . . ?
C49 C54 C58 123.23(16) . . ?
C53 C54 C58 119.78(19) . . ?
C7 C6 C5 121.09(17) . . ?
C47 C48 N4 107.27(15) . . ?
C54 C49 C50 124.00(17) . . ?
C54 C49 N3 117.56(16) . . ?
C50 C49 N3 118.40(18) . . ?
C21 C25 C26 112.48(16) . . ?
C21 C25 C27 110.30(15) . . ?
C26 C25 C27 109.76(15) . . ?
C18 C19 C20 121.02(17) . . ?
C65 C64 C63 121.03(17) . . ?
C7 C8 C9 121.69(16) . . ?
C19 C18 C17 120.87(18) . . ?
C19 C20 C21 121.06(17) . . ?
C54 C58 C59 110.21(18) . . ?
C54 C58 C60 112.00(16) . . ?
C59 C58 C60 111.06(18) . . ?
C64 C65 C66 121.00(17) . . ?
C49 C50 C51 116.0(2) . . ?
C49 C50 C55 121.90(18) . . ?
C51 C50 C55 122.08(19) . . ?
C8 C7 C6 120.10(16) . . ?
C69 C67 C62 110.69(16) . . ?
C69 C67 C68 110.04(18) . . ?
C62 C67 C68 112.03(18) . . ?
C17 C22 C24 111.07(18) . . ?
C17 C22 C23 112.55(18) . . ?
C24 C22 C23 111.21(19) . . ?
C52 C51 C50 121.2(2) . . ?
C66 C70 C72 110.60(17) . . ?
C66 C70 C71 112.2(2) . . ?
C72 C70 C71 110.6(2) . . ?
C28 B1 C40 103.89(12) . . ?
C28 B1 C34 110.95(12) . . ?
C40 B1 C34 110.82(13) . . ?
C28 B1 C2 118.07(13) . . ?
C40 B1 C2 112.03(12) . . ?
C34 B1 C2 101.22(12) . . ?
C53 C52 C51 120.92(19) . . ?
C50 C55 C56 110.0(2) . . ?
C50 C55 C57 112.9(2) . . ?
C56 C55 C57 110.1(2) . . ?
C52 C53 C54 120.9(2) . . ?
C104 O100 C101 103.2(9) . . ?
O100 C101 C102 107.7(10) . . ?
C101 C102 C103 106.4(8) . . ?
C104 C103 C102 101.1(7) . . ?
O100 C104 C103 109.2(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C2 C3 1.04(16) . . . . ?
C4 N1 C2 C3 -179.29(14) . . . . ?
C1 N1 C2 B1 179.45(16) . . . . ?
C4 N1 C2 B1 -0.9(3) . . . . ?
C3 N2 C1 N1 1.83(16) . . . . ?
C16 N2 C1 N1 -168.73(14) . . . . ?
C3 N2 C1 P1 178.34(12) . . . . ?
C16 N2 C1 P1 7.8(2) . . . . ?
C2 N1 C1 N2 -1.80(16) . . . . ?
C4 N1 C1 N2 178.50(13) . . . . ?
C2 N1 C1 P1 -178.67(10) . . . . ?
C4 N1 C1 P1 1.64(19) . . . . ?
P2 P1 C1 N2 48.93(15) . . . . ?
P2 P1 C1 N1 -135.09(12) . . . . ?
N1 C2 C3 N2 0.13(16) . . . . ?
B1 C2 C3 N2 -178.64(12) . . . . ?
C1 N2 C3 C2 -1.26(18) . . . . ?
C16 N2 C3 C2 169.89(14) . . . . ?
C45 C40 C41 F11 -176.03(13) . . . . ?
B1 C40 C41 F11 6.3(2) . . . . ?
C45 C40 C41 C42 2.1(2) . . . . ?
B1 C40 C41 C42 -175.63(15) . . . . ?
C1 N1 C4 C5 98.88(17) . . . . ?
C2 N1 C4 C5 -80.8(2) . . . . ?
C1 N1 C4 C9 -79.45(19) . . . . ?
C2 N1 C4 C9 100.91(18) . . . . ?
F11 C41 C42 F12 -2.9(2) . . . . ?
C40 C41 C42 F12 178.95(15) . . . . ?
F11 C41 C42 C43 177.73(14) . . . . ?
C40 C41 C42 C43 -0.4(3) . . . . ?
C46 N4 C61 C62 86.0(2) . . . . ?
C48 N4 C61 C62 -88.8(2) . . . . ?
C46 N4 C61 C66 -95.2(2) . . . . ?
C48 N4 C61 C66 90.0(2) . . . . ?
C1 N2 C16 C21 -107.63(18) . . . . ?
C3 N2 C16 C21 82.93(19) . . . . ?
C1 N2 C16 C17 76.4(2) . . . . ?
C3 N2 C16 C17 -93.04(18) . . . . ?
C33 C28 C29 F1 172.68(14) . . . . ?
B1 C28 C29 F1 1.5(2) . . . . ?
C33 C28 C29 C30 -3.9(2) . . . . ?
B1 C28 C29 C30 -175.07(16) . . . . ?
C9 C4 C5 C6 -3.8(2) . . . . ?
N1 C4 C5 C6 177.90(15) . . . . ?
C9 C4 C5 C10 173.04(16) . . . . ?
N1 C4 C5 C10 -5.2(2) . . . . ?
C41 C40 C45 F15 177.71(14) . . . . ?
B1 C40 C45 F15 -4.8(2) . . . . ?
C41 C40 C45 C44 -2.1(2) . . . . ?
B1 C40 C45 C44 175.38(15) . . . . ?
F15 C45 C44 F14 1.3(2) . . . . ?
C40 C45 C44 F14 -178.87(15) . . . . ?
F15 C45 C44 C43 -179.27(15) . . . . ?
C40 C45 C44 C43 0.6(3) . . . . ?
C29 C28 C33 F5 -174.21(15) . . . . ?
B1 C28 C33 F5 -3.9(3) . . . . ?
C29 C28 C33 C32 3.3(2) . . . . ?
B1 C28 C33 C32 173.62(16) . . . . ?
F10 C39 C34 C35 176.41(14) . . . . ?
C38 C39 C34 C35 -3.0(2) . . . . ?
F10 C39 C34 B1 0.5(3) . . . . ?
C38 C39 C34 B1 -178.87(16) . . . . ?
C66 C61 C62 C63 2.2(3) . . . . ?
N4 C61 C62 C63 -179.06(15) . . . . ?
C66 C61 C62 C67 -176.49(17) . . . . ?
N4 C61 C62 C67 2.3(2) . . . . ?
C5 C4 C9 C8 2.2(3) . . . . ?
N1 C4 C9 C8 -179.53(15) . . . . ?
C5 C4 C9 C13 -179.37(16) . . . . ?
N1 C4 C9 C13 -1.1(2) . . . . ?
C21 C16 C17 C18 5.3(3) . . . . ?
N2 C16 C17 C18 -179.01(15) . . . . ?
C21 C16 C17 C22 -170.50(17) . . . . ?
N2 C16 C17 C22 5.2(2) . . . . ?
C48 N4 C46 N3 -0.04(19) . . . . ?
C61 N4 C46 N3 -175.37(15) . . . . ?
C48 N4 C46 P2 -178.90(15) . . . . ?
C61 N4 C46 P2 5.8(3) . . . . ?
C47 N3 C46 N4 0.12(19) . . . . ?
C49 N3 C46 N4 174.02(16) . . . . ?
C47 N3 C46 P2 179.21(12) . . . . ?
C49 N3 C46 P2 -6.9(2) . . . . ?
P1 P2 C46 N4 4.36(19) . . . . ?
P1 P2 C46 N3 -174.37(12) . . . . ?
F1 C29 C30 F2 3.3(2) . . . . ?
C28 C29 C30 F2 179.97(16) . . . . ?
F1 C29 C30 C31 -175.16(15) . . . . ?
C28 C29 C30 C31 1.5(3) . . . . ?
F14 C44 C43 F13 1.0(3) . . . . ?
C45 C44 C43 F13 -178.44(15) . . . . ?
F14 C44 C43 C42 -179.30(15) . . . . ?
C45 C44 C43 C42 1.3(3) . . . . ?
F12 C42 C43 F13 -1.0(3) . . . . ?
C41 C42 C43 F13 178.38(15) . . . . ?
F12 C42 C43 C44 179.28(15) . . . . ?
C41 C42 C43 C44 -1.3(3) . . . . ?
F7 C36 C35 F6 1.3(2) . . . . ?
C37 C36 C35 F6 -178.98(15) . . . . ?
F7 C36 C35 C34 -179.24(16) . . . . ?
C37 C36 C35 C34 0.5(3) . . . . ?
C39 C34 C35 F6 -178.69(14) . . . . ?
B1 C34 C35 F6 -2.5(2) . . . . ?
C39 C34 C35 C36 1.9(2) . . . . ?
B1 C34 C35 C36 178.04(16) . . . . ?
C8 C9 C13 C14 -59.9(2) . . . . ?
C4 C9 C13 C14 121.71(18) . . . . ?
C8 C9 C13 C15 62.7(2) . . . . ?
C4 C9 C13 C15 -115.68(18) . . . . ?
C17 C16 C21 C20 -3.6(2) . . . . ?
N2 C16 C21 C20 -179.30(15) . . . . ?
C17 C16 C21 C25 173.20(16) . . . . ?
N2 C16 C21 C25 -2.5(2) . . . . ?
F10 C39 C38 F9 1.7(2) . . . . ?
C34 C39 C38 F9 -178.81(16) . . . . ?
F10 C39 C38 C37 -177.66(16) . . . . ?
C34 C39 C38 C37 1.8(3) . . . . ?
C6 C5 C10 C12 -48.4(2) . . . . ?
C4 C5 C10 C12 134.74(17) . . . . ?
C6 C5 C10 C11 74.2(2) . . . . ?
C4 C5 C10 C11 -102.58(19) . . . . ?
F2 C30 C31 F3 1.2(3) . . . . ?
C29 C30 C31 F3 179.66(16) . . . . ?
F2 C30 C31 C32 -176.74(16) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
F3 C31 C32 F4 -1.2(3) . . . . ?
C30 C31 C32 F4 176.76(16) . . . . ?
F3 C31 C32 C33 179.87(16) . . . . ?
C30 C31 C32 C33 -2.2(3) . . . . ?
F5 C33 C32 F4 -1.7(2) . . . . ?
C28 C33 C32 F4 -179.44(16) . . . . ?
F5 C33 C32 C31 177.22(16) . . . . ?
C28 C33 C32 C31 -0.5(3) . . . . ?
C62 C61 C66 C65 -0.9(3) . . . . ?
N4 C61 C66 C65 -179.66(15) . . . . ?
C62 C61 C66 C70 178.83(17) . . . . ?
N4 C61 C66 C70 0.1(2) . . . . ?
C46 N3 C47 C48 -0.2(2) . . . . ?
C49 N3 C47 C48 -174.23(17) . . . . ?
C61 C62 C63 C64 -1.9(3) . . . . ?
C67 C62 C63 C64 176.78(17) . . . . ?
F9 C38 C37 F8 0.8(3) . . . . ?
C39 C38 C37 F8 -179.75(16) . . . . ?
F9 C38 C37 C36 -178.57(16) . . . . ?
C39 C38 C37 C36 0.8(3) . . . . ?
F7 C36 C37 F8 -1.6(3) . . . . ?
C35 C36 C37 F8 178.69(16) . . . . ?
F7 C36 C37 C38 177.84(16) . . . . ?
C35 C36 C37 C38 -1.9(3) . . . . ?
C4 C5 C6 C7 2.4(3) . . . . ?
C10 C5 C6 C7 -174.60(18) . . . . ?
N3 C47 C48 N4 0.1(2) . . . . ?
C46 N4 C48 C47 -0.1(2) . . . . ?
C61 N4 C48 C47 175.44(16) . . . . ?
C53 C54 C49 C50 -0.3(3) . . . . ?
C58 C54 C49 C50 -178.33(17) . . . . ?
C53 C54 C49 N3 -178.11(16) . . . . ?
C58 C54 C49 N3 3.8(3) . . . . ?
C46 N3 C49 C54 -93.7(2) . . . . ?
C47 N3 C49 C54 79.4(2) . . . . ?
C46 N3 C49 C50 88.3(2) . . . . ?
C47 N3 C49 C50 -98.5(2) . . . . ?
C16 C21 C25 C26 138.50(17) . . . . ?
C20 C21 C25 C26 -44.8(2) . . . . ?
C16 C21 C25 C27 -98.60(19) . . . . ?
C20 C21 C25 C27 78.1(2) . . . . ?
C62 C63 C64 C65 0.5(3) . . . . ?
C4 C9 C8 C7 0.9(3) . . . . ?
C13 C9 C8 C7 -177.56(18) . . . . ?
C20 C19 C18 C17 -0.8(3) . . . . ?
C16 C17 C18 C19 -2.9(3) . . . . ?
C22 C17 C18 C19 172.99(19) . . . . ?
C18 C19 C20 C21 2.5(3) . . . . ?
C16 C21 C20 C19 -0.4(3) . . . . ?
C25 C21 C20 C19 -177.26(17) . . . . ?
C49 C54 C58 C59 108.6(2) . . . . ?
C53 C54 C58 C59 -69.4(2) . . . . ?
C49 C54 C58 C60 -127.22(19) . . . . ?
C53 C54 C58 C60 54.8(2) . . . . ?
C63 C64 C65 C66 0.8(3) . . . . ?
C61 C66 C65 C64 -0.6(3) . . . . ?
C70 C66 C65 C64 179.61(18) . . . . ?
C54 C49 C50 C51 -0.6(3) . . . . ?
N3 C49 C50 C51 177.27(16) . . . . ?
C54 C49 C50 C55 -178.88(18) . . . . ?
N3 C49 C50 C55 -1.1(3) . . . . ?
C9 C8 C7 C6 -2.3(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C63 C62 C67 C69 -53.9(2) . . . . ?
C61 C62 C67 C69 124.75(19) . . . . ?
C63 C62 C67 C68 69.3(2) . . . . ?
C61 C62 C67 C68 -112.0(2) . . . . ?
C18 C17 C22 C24 -61.1(2) . . . . ?
C16 C17 C22 C24 114.6(2) . . . . ?
C18 C17 C22 C23 64.4(2) . . . . ?
C16 C17 C22 C23 -120.0(2) . . . . ?
C49 C50 C51 C52 1.0(3) . . . . ?
C55 C50 C51 C52 179.35(19) . . . . ?
C65 C66 C70 C72 85.4(3) . . . . ?
C61 C66 C70 C72 -94.3(2) . . . . ?
C65 C66 C70 C71 -38.6(3) . . . . ?
C61 C66 C70 C71 141.65(19) . . . . ?
C29 C28 B1 C40 57.11(18) . . . . ?
C33 C28 B1 C40 -112.60(17) . . . . ?
C29 C28 B1 C34 176.24(14) . . . . ?
C33 C28 B1 C34 6.5(2) . . . . ?
C29 C28 B1 C2 -67.63(19) . . . . ?
C33 C28 B1 C2 122.66(17) . . . . ?
C45 C40 B1 C28 -127.21(16) . . . . ?
C41 C40 B1 C28 50.14(18) . . . . ?
C45 C40 B1 C34 113.57(17) . . . . ?
C41 C40 B1 C34 -69.07(18) . . . . ?
C45 C40 B1 C2 1.3(2) . . . . ?
C41 C40 B1 C2 178.68(13) . . . . ?
C39 C34 B1 C28 -121.78(17) . . . . ?
C35 C34 B1 C28 62.63(19) . . . . ?
C39 C34 B1 C40 -6.9(2) . . . . ?
C35 C34 B1 C40 177.50(14) . . . . ?
C39 C34 B1 C2 112.08(17) . . . . ?
C35 C34 B1 C2 -63.51(17) . . . . ?
C3 C2 B1 C28 -155.69(14) . . . . ?
N1 C2 B1 C28 26.1(2) . . . . ?
C3 C2 B1 C40 83.68(17) . . . . ?
N1 C2 B1 C40 -94.5(2) . . . . ?
C3 C2 B1 C34 -34.43(17) . . . . ?
N1 C2 B1 C34 147.36(17) . . . . ?
C50 C51 C52 C53 -0.7(3) . . . . ?
C49 C50 C55 C56 95.5(2) . . . . ?
C51 C50 C55 C56 -82.7(3) . . . . ?
C49 C50 C55 C57 -141.1(2) . . . . ?
C51 C50 C55 C57 40.7(3) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C49 C54 C53 C52 0.7(3) . . . . ?
C58 C54 C53 C52 178.79(19) . . . . ?
C104 O100 C101 C102 29.7(14) . . . . ?
O100 C101 C102 C103 -13(2) . . . . ?
C101 C102 C103 C104 -9(2) . . . . ?
C101 O100 C104 C103 -36.7(12) . . . . ?
C102 C103 C104 O100 28(2) . . . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_ph13ph
_database_code_depnum_ccdc_archive 'CCDC 1942671'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C72 H71 B F15 N4 P2, 0.5(C6 H5 Cl), 0.5(C6 H5 Cl)'
_chemical_formula_sum            'C78 H76 B Cl5 F15 Ga N4 P2'
_chemical_formula_weight         1674.14

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6105(2)
_cell_length_b                   14.4633(2)
_cell_length_c                   26.9560(4)
_cell_angle_alpha                83.1200(10)
_cell_angle_beta                 89.6020(10)
_cell_angle_gamma                72.833(2)
_cell_volume                     3922.23(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38890
_cell_measurement_theta_min      3.2820
_cell_measurement_theta_max      75.9300

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.189
_exptl_absorpt_coefficient_mu    3.132
_shelx_estimated_absorpt_T_min   0.426
_shelx_estimated_absorpt_T_max   0.589
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            161786
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.223
_diffrn_reflns_theta_max         76.209
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16378
_reflns_number_gt                12976
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
;
SHELXT-2014/7 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst. (2008), A64, 112-122)'
;
_computing_molecular_graphics    ?
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;
_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Not-disordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond.

 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.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1007P)²+2.1653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16378
_refine_ls_number_parameters     1080
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1541
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2580(2) 0.49690(16) 0.79206(8) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.3524(2) 0.38195(16) 0.85759(8) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.3234(2) 0.47427(16) 0.87151(8) 0.0258(4) Uani 1 1 d . . . . .
H3 H 0.3394 0.4884 0.9040 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2983(3) 0.32966(16) 0.77345(8) 0.0290(5) Uani 1 1 d . . . . .
C5 C 0.4073(3) 0.29465(17) 0.74376(9) 0.0330(5) Uani 1 1 d . . . . .
C6 C 0.3904(3) 0.2365(2) 0.70756(10) 0.0426(6) Uani 1 1 d . . . . .
H6 H 0.4614 0.2111 0.6866 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2739(4) 0.2156(2) 0.70188(11) 0.0478(7) Uani 1 1 d . . . . .
H7 H 0.2648 0.1772 0.6767 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1690(3) 0.2498(2) 0.73259(11) 0.0426(6) Uani 1 1 d . . . . .
H8 H 0.0898 0.2332 0.7287 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1786(3) 0.30845(18) 0.76920(9) 0.0341(5) Uani 1 1 d . . . . .
C10 C 0.5354(3) 0.3191(2) 0.74891(9) 0.0379(6) Uani 1 1 d . . . . .
H10 H 0.5369 0.3434 0.7820 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5465(3) 0.3992(2) 0.70842(13) 0.0483(7) Uani 1 1 d . . . . .
H11A H 0.5484 0.3762 0.6756 0.072 Uiso 1 1 calc R U . . .
H11B H 0.6279 0.4158 0.7142 0.072 Uiso 1 1 calc R U . . .
H11C H 0.4704 0.4571 0.7094 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6555(3) 0.2299(2) 0.74764(11) 0.0486(7) Uani 1 1 d . . . . .
H12A H 0.6415 0.1744 0.7692 0.073 Uiso 1 1 calc R U . . .
H12B H 0.7340 0.2440 0.7596 0.073 Uiso 1 1 calc R U . . .
H12C H 0.6681 0.2138 0.7133 0.073 Uiso 1 1 calc R U . . .
C13 C 0.0593(3) 0.3457(2) 0.80106(10) 0.0370(5) Uani 1 1 d . . . . .
H13 H 0.0852 0.3823 0.8264 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0136(3) 0.2632(2) 0.82932(13) 0.0476(7) Uani 1 1 d . . . . .
H14A H -0.0052 0.2225 0.8055 0.071 Uiso 1 1 calc R U . . .
H14B H -0.0665 0.2912 0.8473 0.071 Uiso 1 1 calc R U . . .
H14C H 0.0832 0.2232 0.8532 0.071 Uiso 1 1 calc R U . . .
C15 C -0.0575(3) 0.4157(2) 0.77004(12) 0.0461(7) Uani 1 1 d . . . . .
H15A H -0.0314 0.4711 0.7535 0.069 Uiso 1 1 calc R U . . .
H15B H -0.1311 0.4394 0.7920 0.069 Uiso 1 1 calc R U . . .
H15C H -0.0850 0.3817 0.7448 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2205(2) 0.64583(15) 0.83663(8) 0.0254(4) Uani 1 1 d . . . . .
C17 C 0.0861(2) 0.68518(17) 0.84294(9) 0.0285(5) Uani 1 1 d . . . . .
C18 C 0.0388(3) 0.78571(18) 0.84533(10) 0.0337(5) Uani 1 1 d . . . . .
H18 H -0.0531 0.8161 0.8481 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1257(3) 0.84079(18) 0.84365(10) 0.0364(5) Uani 1 1 d . . . . .
H19 H 0.0924 0.9093 0.8442 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2597(3) 0.79805(18) 0.84120(9) 0.0335(5) Uani 1 1 d . . . . .
H20 H 0.3175 0.8371 0.8419 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3127(2) 0.69835(17) 0.83768(8) 0.0287(5) Uani 1 1 d . . . . .
C22 C -0.0073(3) 0.62286(18) 0.85125(10) 0.0335(5) Uani 1 1 d . . . . .
H22 H 0.0434 0.5544 0.8466 0.040 Uiso 1 1 calc R U . . .
C23 C -0.0538(4) 0.6227(3) 0.90496(11) 0.0494(7) Uani 1 1 d . . . . .
H23A H -0.1054 0.6889 0.9103 0.074 Uiso 1 1 calc R U . . .
H23B H 0.0230 0.6001 0.9281 0.074 Uiso 1 1 calc R U . . .
H23C H -0.1088 0.5789 0.9109 0.074 Uiso 1 1 calc R U . . .
C24 C -0.1237(3) 0.6560(2) 0.81389(12) 0.0447(6) Uani 1 1 d . . . . .
H24A H -0.1739 0.7236 0.8171 0.067 Uiso 1 1 calc R U . . .
H24B H -0.1809 0.6140 0.8206 0.067 Uiso 1 1 calc R U . . .
H24C H -0.0910 0.6516 0.7799 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4605(3) 0.64914(18) 0.83811(10) 0.0330(5) Uani 1 1 d . . . . .
H25 H 0.4776 0.5851 0.8596 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5115(3) 0.6270(2) 0.78644(11) 0.0438(6) Uani 1 1 d . . . . .
H26A H 0.4632 0.5873 0.7725 0.066 Uiso 1 1 calc R U . . .
H26B H 0.6058 0.5912 0.7892 0.066 Uiso 1 1 calc R U . . .
H26C H 0.4982 0.6882 0.7643 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5386(3) 0.7070(2) 0.86188(11) 0.0408(6) Uani 1 1 d . . . . .
H27A H 0.5363 0.7657 0.8392 0.061 Uiso 1 1 calc R U . . .
H27B H 0.6303 0.6665 0.8682 0.061 Uiso 1 1 calc R U . . .
H27C H 0.4992 0.7257 0.8935 0.061 Uiso 1 1 calc R U . . .
C28 C 0.5162(2) 0.18856(16) 0.87257(8) 0.0271(4) Uani 1 1 d . . . . .
C29 C 0.4433(3) 0.13396(17) 0.85349(8) 0.0289(5) Uani 1 1 d . . . . .
C30 C 0.4977(3) 0.04390(17) 0.83689(9) 0.0329(5) Uani 1 1 d . . . . .
C31 C 0.6318(3) 0.00275(17) 0.83955(9) 0.0350(5) Uani 1 1 d . . . . .
C32 C 0.7099(3) 0.05236(18) 0.85818(9) 0.0326(5) Uani 1 1 d . . . . .
C33 C 0.6516(3) 0.14272(17) 0.87411(9) 0.0304(5) Uani 1 1 d . . . . .
C34 C 0.5369(2) 0.33556(16) 0.92621(8) 0.0267(4) Uani 1 1 d . . . . .
C35 C 0.6251(3) 0.37466(18) 0.89875(9) 0.0308(5) Uani 1 1 d . . . . .
C36 C 0.7081(3) 0.42027(19) 0.91731(10) 0.0344(5) Uani 1 1 d . . . . .
C37 C 0.7075(3) 0.42978(19) 0.96805(10) 0.0352(5) Uani 1 1 d . . . . .
C38 C 0.6226(3) 0.39348(18) 0.99714(9) 0.0336(5) Uani 1 1 d . . . . .
C39 C 0.5392(3) 0.34973(17) 0.97630(9) 0.0302(5) Uani 1 1 d . . . . .
C40 C 0.3402(3) 0.25105(16) 0.93935(8) 0.0286(5) Uani 1 1 d . . . . .
C41 C 0.3989(3) 0.17317(17) 0.97599(9) 0.0334(5) Uani 1 1 d . . . . .
C42 C 0.3314(3) 0.13684(19) 1.01374(10) 0.0402(6) Uani 1 1 d . . . . .
C43 C 0.1974(3) 0.1769(2) 1.01610(10) 0.0409(6) Uani 1 1 d . . . . .
C44 C 0.1329(3) 0.2534(2) 0.98080(10) 0.0369(5) Uani 1 1 d . . . . .
C45 C 0.2059(3) 0.28863(17) 0.94401(9) 0.0302(5) Uani 1 1 d . . . . .
C46 C 0.1358(3) 0.72956(17) 0.65827(9) 0.0300(5) Uani 1 1 d . . . . .
C47 C 0.0601(3) 0.8489(2) 0.59489(10) 0.0398(6) Uani 1 1 d . . . . .
H47 H 0.0216 0.9116 0.5769 0.048 Uiso 1 1 calc R U . . .
C48 C 0.1070(3) 0.7642(2) 0.57534(10) 0.0399(6) Uani 1 1 d . . . . .
H48 H 0.1076 0.7563 0.5409 0.048 Uiso 1 1 calc R U . . .
C49 C 0.0436(3) 0.89826(18) 0.68128(10) 0.0392(6) Uani 1 1 d . . . . .
C50 C 0.1443(3) 0.93069(19) 0.69903(10) 0.0413(6) Uani 1 1 d . . . . .
C51 C 0.1103(4) 0.9973(2) 0.73403(11) 0.0538(9) Uani 1 1 d . . . . .
H51 H 0.1760 1.0210 0.7472 0.065 Uiso 1 1 calc R U . . .
C52 C -0.0172(5) 1.0286(2) 0.74955(12) 0.0599(10) Uani 1 1 d . . . . .
H52 H -0.0381 1.0721 0.7742 0.072 Uiso 1 1 calc R U . . .
C53 C -0.1136(4) 0.9983(3) 0.73026(13) 0.0612(10) Uani 1 1 d . . . . .
H53 H -0.2013 1.0222 0.7412 0.073 Uiso 1 1 calc R U . . .
C54 C -0.0872(4) 0.9322(2) 0.69434(12) 0.0513(7) Uani 1 1 d . . . . .
C55 C 0.2835(4) 0.8989(2) 0.68016(11) 0.0457(7) Uani 1 1 d . . . . .
H55 H 0.3024 0.8295 0.6737 0.055 Uiso 1 1 calc R U . . .
C56 C 0.2948(5) 0.9593(3) 0.63003(12) 0.0616(10) Uani 1 1 d . . . . .
H56A H 0.2335 0.9509 0.6052 0.092 Uiso 1 1 calc R U . . .
H56B H 0.3852 0.9371 0.6184 0.092 Uiso 1 1 calc R U . . .
H56C H 0.2729 1.0284 0.6347 0.092 Uiso 1 1 calc R U . . .
C57 C 0.3891(4) 0.9025(3) 0.71759(13) 0.0592(9) Uani 1 1 d . . . . .
H57A H 0.3807 0.9706 0.7214 0.089 Uiso 1 1 calc R U . . .
H57B H 0.4767 0.8714 0.7054 0.089 Uiso 1 1 calc R U . . .
H57C H 0.3773 0.8679 0.7500 0.089 Uiso 1 1 calc R U . . .
C58 C -0.1958(4) 0.9033(3) 0.66984(17) 0.0680(10) Uani 1 1 d . . . . .
H58 H -0.1665 0.8910 0.6353 0.082 Uiso 1 1 calc R U . . .
C59 C -0.2124(5) 0.8103(4) 0.6946(2) 0.0826(13) Uani 1 1 d . . . . .
H59A H -0.1338 0.7564 0.6897 0.124 Uiso 1 1 calc R U . . .
H59B H -0.2901 0.7990 0.6800 0.124 Uiso 1 1 calc R U . . .
H59C H -0.2243 0.8141 0.7305 0.124 Uiso 1 1 calc R U . . .
C60 C -0.3253(5) 0.9853(4) 0.6637(3) 0.106(2) Uani 1 1 d . . . . .
H60A H -0.3836 0.9710 0.6396 0.160 Uiso 1 1 calc R U . . .
H60B H -0.3078 1.0468 0.6515 0.160 Uiso 1 1 calc R U . . .
H60C H -0.3679 0.9910 0.6960 0.160 Uiso 1 1 calc R U . . .
C61 C 0.2232(3) 0.59234(19) 0.60534(9) 0.0381(6) Uani 1 1 d . . . . .
C62 C 0.1484(4) 0.5270(2) 0.60352(10) 0.0475(7) Uani 1 1 d . . . . .
C63 C 0.2165(4) 0.4350(2) 0.59117(12) 0.0574(9) Uani 1 1 d . . . . .
H63 H 0.1715 0.3873 0.5902 0.069 Uiso 1 1 calc R U . . .
C64 C 0.3488(5) 0.4122(3) 0.58033(13) 0.0656(11) Uani 1 1 d . . . . .
H64 H 0.3929 0.3489 0.5719 0.079 Uiso 1 1 calc R U . . .
C65 C 0.4188(4) 0.4784(3) 0.58129(12) 0.0597(9) Uani 1 1 d . . . . .
H65 H 0.5095 0.4605 0.5735 0.072 Uiso 1 1 calc R U . . .
C66 C 0.3559(3) 0.5732(2) 0.59394(10) 0.0452(7) Uani 1 1 d . . . . .
C67 C 0.0030(4) 0.5553(3) 0.61269(12) 0.0534(8) Uani 1 1 d . . . . .
H67 H -0.0161 0.6058 0.6362 0.064 Uiso 1 1 calc R U . . .
C68 C -0.0426(5) 0.4693(3) 0.63677(14) 0.0687(11) Uani 1 1 d . . . . .
H68A H -0.0535 0.4297 0.6110 0.103 Uiso 1 1 calc R U . . .
H68B H -0.1270 0.4942 0.6528 0.103 Uiso 1 1 calc R U . . .
H68C H 0.0236 0.4291 0.6619 0.103 Uiso 1 1 calc R U . . .
C69 C -0.0789(5) 0.6006(3) 0.56402(15) 0.0705(11) Uani 1 1 d . . . . .
H69A H -0.0541 0.6580 0.5495 0.106 Uiso 1 1 calc R U . . .
H69B H -0.1730 0.6200 0.5714 0.106 Uiso 1 1 calc R U . . .
H69C H -0.0616 0.5526 0.5402 0.106 Uiso 1 1 calc R U . . .
C70 C 0.4304(3) 0.6476(3) 0.59280(12) 0.0518(7) Uani 1 1 d . . . . .
H70 H 0.3642 0.7118 0.5964 0.062 Uiso 1 1 calc R U . . .
C71 C 0.5309(5) 0.6262(4) 0.63569(14) 0.0728(12) Uani 1 1 d . . . . .
H71A H 0.4879 0.6172 0.6674 0.109 Uiso 1 1 calc R U . . .
H71B H 0.5675 0.6810 0.6357 0.109 Uiso 1 1 calc R U . . .
H71C H 0.6021 0.5668 0.6316 0.109 Uiso 1 1 calc R U . . .
C72 C 0.4976(5) 0.6598(5) 0.54303(14) 0.0818(14) Uani 1 1 d . . . . .
H72A H 0.5655 0.5987 0.5387 0.123 Uiso 1 1 calc R U . . .
H72B H 0.5386 0.7123 0.5430 0.123 Uiso 1 1 calc R U . . .
H72C H 0.4318 0.6761 0.5155 0.123 Uiso 1 1 calc R U . . .
B1 B 0.4359(3) 0.28763(18) 0.89791(9) 0.0261(5) Uani 1 1 d . . . . .
N1 N 0.30659(19) 0.39882(13) 0.80776(7) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.26879(19) 0.54243(13) 0.83225(7) 0.0243(4) Uani 1 1 d . . . . .
N3 N 0.0787(2) 0.82686(15) 0.64613(8) 0.0331(4) Uani 1 1 d . . . . .
N4 N 0.1542(2) 0.69127(15) 0.61433(7) 0.0324(4) Uani 1 1 d . . . . .
F1 F 0.31117(15) 0.16764(10) 0.85188(5) 0.0324(3) Uani 1 1 d . . . . .
F2 F 0.41928(18) -0.00407(11) 0.81973(6) 0.0430(4) Uani 1 1 d . . . . .
F3 F 0.68685(19) -0.08508(11) 0.82404(7) 0.0462(4) Uani 1 1 d . . . . .
F4 F 0.84151(16) 0.01339(12) 0.86068(6) 0.0417(4) Uani 1 1 d . . . . .
F5 F 0.73716(15) 0.18334(12) 0.89271(6) 0.0399(3) Uani 1 1 d . . . . .
F6 F 0.63164(16) 0.36974(12) 0.84889(5) 0.0372(3) Uani 1 1 d . . . . .
F7 F 0.78855(18) 0.45575(14) 0.88732(6) 0.0468(4) Uani 1 1 d . . . . .
F8 F 0.78535(18) 0.47461(13) 0.98777(6) 0.0449(4) Uani 1 1 d . . . . .
F9 F 0.61818(19) 0.40268(13) 1.04644(6) 0.0435(4) Uani 1 1 d . . . . .
F10 F 0.45614(17) 0.32312(12) 1.00938(5) 0.0396(3) Uani 1 1 d . . . . .
F11 F 0.53118(17) 0.13348(11) 0.97749(6) 0.0393(3) Uani 1 1 d . . . . .
F12 F 0.3959(2) 0.06463(13) 1.04868(6) 0.0541(5) Uani 1 1 d . . . . .
F13 F 0.1299(2) 0.14309(13) 1.05251(7) 0.0531(5) Uani 1 1 d . . . . .
F14 F 0.00193(18) 0.29323(14) 0.98215(7) 0.0486(4) Uani 1 1 d . . . . .
F15 F 0.13403(15) 0.36592(11) 0.91230(6) 0.0370(3) Uani 1 1 d . . . . .
P1 P 0.20007(7) 0.54011(4) 0.72746(2) 0.03138(14) Uani 1 1 d . . . . .
P2 P 0.18448(7) 0.68589(4) 0.72404(2) 0.03271(15) Uani 1 1 d . . . . .
Ga1 Ga 0.16240(10) 0.77774(4) 0.41972(2) 0.0406(2) Uani 0.681(2) 1 d . . P A 1
Cl3 Cl 0.1779(6) 0.6404(4) 0.46715(18) 0.0592(12) Uani 0.681(2) 1 d . . P A 1
Cl1 Cl 0.0751(2) 0.90061(12) 0.46160(6) 0.0548(5) Uani 0.681(2) 1 d . . P A 1
Cl4 Cl 0.36027(14) 0.77773(11) 0.40063(5) 0.0623(4) Uani 0.681(2) 1 d . . P A 1
Cl2 Cl 0.0861(4) 0.7805(2) 0.34738(8) 0.0970(10) Uani 0.681(2) 1 d . . P A 1
Ga2 Ga 0.08086(19) 0.77483(8) 0.42454(4) 0.0372(4) Uani 0.319(2) 1 d . . P A 2
Cl4' Cl -0.1240(3) 0.7902(2) 0.44112(11) 0.0584(7) Uani 0.319(2) 1 d . . P A 2
Cl3' Cl 0.2027(11) 0.6437(7) 0.4651(4) 0.048(2) Uani 0.319(2) 1 d . . P A 2
Cl1' Cl 0.1350(5) 0.8957(3) 0.45190(17) 0.0624(10) Uani 0.319(2) 1 d . . P A 2
Cl2' Cl 0.0282(4) 0.7940(4) 0.35784(15) 0.0517(8) Uani 0.319(2) 1 d . . P A 2
Cl1A Cl 0.2308(3) 0.99207(18) 0.92703(9) 0.0790(6) Uani 0.5 1 d D U P B -1
C1A C 0.0943(8) 0.9996(5) 0.9657(3) 0.0544(15) Uani 0.5 1 d D U P B -1
C2A C -0.0202(6) 1.0748(5) 0.9573(3) 0.0546(15) Uani 0.5 1 d D U P B -1
H2A H -0.0137 1.1208 0.9299 0.066 Uiso 0.5 1 calc R U P B -1
C3A C -0.1462(11) 1.1020(9) 0.9791(5) 0.143(4) Uani 0.5 1 d D U P B -1
H3A H -0.2168 1.1561 0.9651 0.171 Uiso 0.5 1 calc R U P B -1
C4A C -0.1584(8) 1.0394(6) 1.0252(3) 0.0610(17) Uani 0.5 1 d D U P B -1
H4A H -0.2305 1.0406 1.0464 0.073 Uiso 0.5 1 calc R U P B -1
C5A C -0.0291(7) 0.9776(5) 1.0272(3) 0.0519(15) Uani 0.5 1 d D U P B -1
H5A H -0.0214 0.9448 1.0602 0.062 Uiso 0.5 1 calc R U P B -1
C6A C 0.1004(7) 0.9345(6) 1.0080(3) 0.0653(18) Uani 0.5 1 d D U P B -1
H6A H 0.1691 0.8780 1.0208 0.078 Uiso 0.5 1 calc R U P B -1
Cl1B Cl -0.2796(7) 0.8039(3) 0.4549(2) 0.171(2) Uani 0.5 1 d D . P C -1
C1B C -0.4398(12) 0.9276(8) 0.4824(4) 0.120(4) Uani 0.5 1 d D U P D -1
C2B C -0.4042(12) 1.0025(9) 0.5077(5) 0.121(4) Uani 0.5 1 d D U P D -1
H2B H -0.3133 0.9958 0.5130 0.145 Uiso 0.5 1 calc R U P D -1
C3B C -0.4961(12) 1.0809(10) 0.5237(6) 0.120(4) Uani 0.5 1 d D U P D -1
H3B H -0.4641 1.1247 0.5399 0.145 Uiso 0.5 1 calc R U P D -1
C4B C -0.6379(11) 1.1022(8) 0.5180(5) 0.103(3) Uani 0.5 1 d D U P D -1
H4B H -0.6981 1.1607 0.5266 0.123 Uiso 0.5 1 calc R U P D -1
C5B C -0.6775(11) 1.0317(8) 0.4994(4) 0.098(3) Uani 0.5 1 d D U P D -1
H5B H -0.7687 1.0365 0.4983 0.118 Uiso 0.5 1 calc R U P D -1
C6B C -0.5813(11) 0.9483(8) 0.4810(5) 0.101(3) Uani 0.5 1 d D U P D -1
H6B H -0.6157 0.9034 0.4668 0.121 Uiso 0.5 1 calc R U P D -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 N2 1.355(3) . ?
C1 N1 1.373(3) . ?
C1 P1 1.824(2) . ?
C2 C3 1.376(3) . ?
C2 N1 1.400(3) . ?
C2 B1 1.665(3) . ?
C3 N2 1.360(3) . ?
C4 C9 1.400(4) . ?
C4 C5 1.404(4) . ?
C4 N1 1.462(3) . ?
C5 C6 1.407(3) . ?
C5 C10 1.513(4) . ?
C6 C7 1.370(5) . ?
C7 C8 1.389(5) . ?
C8 C9 1.399(3) . ?
C9 C13 1.524(4) . ?
C10 C11 1.524(4) . ?
C10 C12 1.527(4) . ?
C13 C15 1.527(4) . ?
C13 C14 1.536(4) . ?
C16 C17 1.389(3) . ?
C16 C21 1.407(3) . ?
C16 N2 1.450(3) . ?
C17 C18 1.401(3) . ?
C17 C22 1.523(3) . ?
C18 C19 1.383(4) . ?
C19 C20 1.378(4) . ?
C20 C21 1.399(3) . ?
C21 C25 1.518(4) . ?
C22 C24 1.523(4) . ?
C22 C23 1.526(4) . ?
C25 C26 1.526(4) . ?
C25 C27 1.530(4) . ?
C28 C33 1.391(4) . ?
C28 C29 1.397(3) . ?
C28 B1 1.659(3) . ?
C29 F1 1.341(3) . ?
C29 C30 1.386(3) . ?
C30 F2 1.346(3) . ?
C30 C31 1.370(4) . ?
C31 F3 1.347(3) . ?
C31 C32 1.377(4) . ?
C32 F4 1.341(3) . ?
C32 C33 1.389(3) . ?
C33 F5 1.347(3) . ?
C34 C39 1.391(3) . ?
C34 C35 1.395(4) . ?
C34 B1 1.670(3) . ?
C35 F6 1.354(3) . ?
C35 C36 1.375(4) . ?
C36 F7 1.340(3) . ?
C36 C37 1.391(4) . ?
C37 F8 1.338(3) . ?
C37 C38 1.368(4) . ?
C38 F9 1.350(3) . ?
C38 C39 1.386(4) . ?
C39 F10 1.352(3) . ?
C40 C45 1.378(4) . ?
C40 C41 1.400(3) . ?
C40 B1 1.649(4) . ?
C41 F11 1.349(3) . ?
C41 C42 1.381(4) . ?
C42 F12 1.341(3) . ?
C42 C43 1.372(5) . ?
C43 F13 1.341(3) . ?
C43 C44 1.381(4) . ?
C44 F14 1.340(3) . ?
C44 C45 1.394(4) . ?
C45 F15 1.356(3) . ?
C46 N4 1.356(3) . ?
C46 N3 1.358(3) . ?
C46 P2 1.833(2) . ?
C47 C48 1.348(4) . ?
C47 N3 1.382(3) . ?
C48 N4 1.378(3) . ?
C49 C54 1.387(5) . ?
C49 C50 1.395(5) . ?
C49 N3 1.451(3) . ?
C50 C51 1.398(4) . ?
C50 C55 1.515(5) . ?
C51 C52 1.374(6) . ?
C52 C53 1.355(6) . ?
C53 C54 1.411(5) . ?
C54 C58 1.516(6) . ?
C55 C57 1.529(5) . ?
C55 C56 1.543(4) . ?
C58 C59 1.487(7) . ?
C58 C60 1.522(6) . ?
C61 C66 1.392(5) . ?
C61 C62 1.407(4) . ?
C61 N4 1.451(3) . ?
C62 C63 1.393(4) . ?
C62 C67 1.501(5) . ?
C63 C64 1.382(6) . ?
C64 C65 1.375(6) . ?
C65 C66 1.418(4) . ?
C66 C70 1.510(5) . ?
C67 C68 1.536(5) . ?
C67 C69 1.543(5) . ?
C70 C71 1.519(5) . ?
C70 C72 1.531(5) . ?
P1 P2 2.0564(8) . ?
Ga1 Cl2 2.108(2) . ?
Ga1 Cl4 2.1581(18) . ?
Ga1 Cl1 2.1874(17) . ?
Ga1 Cl3 2.193(6) . ?
Ga2 Cl2' 1.851(4) . ?
Ga2 Cl3' 2.130(9) . ?
Ga2 Cl4' 2.168(3) . ?
Ga2 Cl1' 2.200(4) . ?
Cl1A C1A 1.763(7) . ?
C1A C2A 1.370(9) . ?
C1A C6A 1.378(9) . ?
C2A C3A 1.420(11) . ?
C3A C4A 1.476(12) . ?
C4A C5A 1.397(9) . ?
C5A C6A 1.450(9) . ?
C1B C6B 1.442(12) . ?
C1B C2B 1.483(12) . ?
C2B C3B 1.372(12) . ?
C3B C4B 1.449(12) . ?
C4B C5B 1.359(11) . ?
C5B C6B 1.468(11) . ?

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
N2 C1 N1 105.92(18) . . ?
N2 C1 P1 133.62(17) . . ?
N1 C1 P1 120.43(16) . . ?
C3 C2 N1 103.34(19) . . ?
C3 C2 B1 118.71(19) . . ?
N1 C2 B1 137.71(19) . . ?
N2 C3 C2 110.49(19) . . ?
C9 C4 C5 123.8(2) . . ?
C9 C4 N1 118.1(2) . . ?
C5 C4 N1 117.9(2) . . ?
C4 C5 C6 116.2(3) . . ?
C4 C5 C10 122.8(2) . . ?
C6 C5 C10 121.0(2) . . ?
C7 C6 C5 121.5(3) . . ?
C6 C7 C8 120.7(2) . . ?
C7 C8 C9 120.8(3) . . ?
C8 C9 C4 116.9(3) . . ?
C8 C9 C13 118.5(3) . . ?
C4 C9 C13 124.6(2) . . ?
C5 C10 C11 111.9(2) . . ?
C5 C10 C12 112.0(3) . . ?
C11 C10 C12 109.1(2) . . ?
C9 C13 C15 112.0(2) . . ?
C9 C13 C14 112.9(2) . . ?
C15 C13 C14 108.5(2) . . ?
C17 C16 C21 124.1(2) . . ?
C17 C16 N2 117.3(2) . . ?
C21 C16 N2 118.5(2) . . ?
C16 C17 C18 117.3(2) . . ?
C16 C17 C22 122.8(2) . . ?
C18 C17 C22 119.8(2) . . ?
C19 C18 C17 120.0(2) . . ?
C20 C19 C18 121.1(2) . . ?
C19 C20 C21 121.5(2) . . ?
C20 C21 C16 115.7(2) . . ?
C20 C21 C25 122.0(2) . . ?
C16 C21 C25 122.2(2) . . ?
C17 C22 C24 112.3(2) . . ?
C17 C22 C23 109.6(2) . . ?
C24 C22 C23 111.3(2) . . ?
C21 C25 C26 112.9(2) . . ?
C21 C25 C27 112.2(2) . . ?
C26 C25 C27 110.7(2) . . ?
C33 C28 C29 113.0(2) . . ?
C33 C28 B1 127.7(2) . . ?
C29 C28 B1 118.5(2) . . ?
F1 C29 C30 116.1(2) . . ?
F1 C29 C28 119.3(2) . . ?
C30 C29 C28 124.6(2) . . ?
F2 C30 C31 120.2(2) . . ?
F2 C30 C29 120.3(2) . . ?
C31 C30 C29 119.4(2) . . ?
F3 C31 C30 120.5(2) . . ?
F3 C31 C32 120.3(2) . . ?
C30 C31 C32 119.2(2) . . ?
F4 C32 C31 119.9(2) . . ?
F4 C32 C33 120.5(2) . . ?
C31 C32 C33 119.6(2) . . ?
F5 C33 C32 114.4(2) . . ?
F5 C33 C28 121.4(2) . . ?
C32 C33 C28 124.2(2) . . ?
C39 C34 C35 111.7(2) . . ?
C39 C34 B1 127.4(2) . . ?
C35 C34 B1 120.7(2) . . ?
F6 C35 C36 114.8(2) . . ?
F6 C35 C34 119.1(2) . . ?
C36 C35 C34 126.1(2) . . ?
F7 C36 C35 121.1(2) . . ?
F7 C36 C37 119.9(2) . . ?
C35 C36 C37 119.0(2) . . ?
F8 C37 C38 120.9(2) . . ?
F8 C37 C36 121.2(3) . . ?
C38 C37 C36 117.9(2) . . ?
F9 C38 C37 119.4(2) . . ?
F9 C38 C39 119.9(2) . . ?
C37 C38 C39 120.7(2) . . ?
F10 C39 C38 113.4(2) . . ?
F10 C39 C34 122.1(2) . . ?
C38 C39 C34 124.5(2) . . ?
C45 C40 C41 113.3(2) . . ?
C45 C40 B1 128.4(2) . . ?
C41 C40 B1 118.2(2) . . ?
F11 C41 C42 116.1(2) . . ?
F11 C41 C40 119.3(2) . . ?
C42 C41 C40 124.4(3) . . ?
F12 C42 C43 119.8(2) . . ?
F12 C42 C41 120.7(3) . . ?
C43 C42 C41 119.5(3) . . ?
F13 C43 C42 120.5(3) . . ?
F13 C43 C44 120.3(3) . . ?
C42 C43 C44 119.2(2) . . ?
F14 C44 C43 120.2(2) . . ?
F14 C44 C45 120.7(3) . . ?
C43 C44 C45 119.1(3) . . ?
F15 C45 C40 121.0(2) . . ?
F15 C45 C44 114.5(2) . . ?
C40 C45 C44 124.5(2) . . ?
N4 C46 N3 105.9(2) . . ?
N4 C46 P2 136.41(19) . . ?
N3 C46 P2 117.25(17) . . ?
C48 C47 N3 106.7(2) . . ?
C47 C48 N4 107.8(2) . . ?
C54 C49 C50 123.8(3) . . ?
C54 C49 N3 118.8(3) . . ?
C50 C49 N3 117.5(3) . . ?
C49 C50 C51 117.0(3) . . ?
C49 C50 C55 122.1(2) . . ?
C51 C50 C55 120.8(3) . . ?
C52 C51 C50 120.5(4) . . ?
C53 C52 C51 121.0(3) . . ?
C52 C53 C54 121.7(3) . . ?
C49 C54 C53 115.9(4) . . ?
C49 C54 C58 122.0(3) . . ?
C53 C54 C58 122.1(3) . . ?
C50 C55 C57 113.8(3) . . ?
C50 C55 C56 110.9(3) . . ?
C57 C55 C56 109.9(3) . . ?
C59 C58 C54 112.8(4) . . ?
C59 C58 C60 112.5(4) . . ?
C54 C58 C60 112.6(4) . . ?
C66 C61 C62 125.2(3) . . ?
C66 C61 N4 116.6(3) . . ?
C62 C61 N4 117.8(3) . . ?
C63 C62 C61 116.0(3) . . ?
C63 C62 C67 121.7(3) . . ?
C61 C62 C67 122.3(3) . . ?
C64 C63 C62 120.7(4) . . ?
C65 C64 C63 122.0(3) . . ?
C64 C65 C66 120.3(4) . . ?
C61 C66 C65 115.7(3) . . ?
C61 C66 C70 123.7(3) . . ?
C65 C66 C70 120.5(3) . . ?
C62 C67 C68 112.8(3) . . ?
C62 C67 C69 111.5(3) . . ?
C68 C67 C69 109.0(3) . . ?
C66 C70 C71 113.0(3) . . ?
C66 C70 C72 112.4(3) . . ?
C71 C70 C72 109.7(3) . . ?
C40 B1 C28 105.07(18) . . ?
C40 B1 C2 112.6(2) . . ?
C28 B1 C2 115.22(18) . . ?
C40 B1 C34 109.76(18) . . ?
C28 B1 C34 112.7(2) . . ?
C2 B1 C34 101.64(17) . . ?
C1 N1 C2 111.05(17) . . ?
C1 N1 C4 118.88(18) . . ?
C2 N1 C4 129.99(19) . . ?
C1 N2 C3 109.13(18) . . ?
C1 N2 C16 127.80(19) . . ?
C3 N2 C16 122.82(18) . . ?
C46 N3 C47 110.0(2) . . ?
C46 N3 C49 125.5(2) . . ?
C47 N3 C49 124.4(2) . . ?
C46 N4 C48 109.7(2) . . ?
C46 N4 C61 128.8(2) . . ?
C48 N4 C61 121.3(2) . . ?
C1 P1 P2 101.11(7) . . ?
C46 P2 P1 101.88(8) . . ?
Cl2 Ga1 Cl4 98.84(10) . . ?
Cl2 Ga1 Cl1 118.77(12) . . ?
Cl4 Ga1 Cl1 108.70(9) . . ?
Cl2 Ga1 Cl3 112.50(16) . . ?
Cl4 Ga1 Cl3 107.24(16) . . ?
Cl1 Ga1 Cl3 109.66(13) . . ?
Cl2' Ga2 Cl3' 127.0(3) . . ?
Cl2' Ga2 Cl4' 86.42(15) . . ?
Cl3' Ga2 Cl4' 109.3(4) . . ?
Cl2' Ga2 Cl1' 115.7(2) . . ?
Cl3' Ga2 Cl1' 106.8(4) . . ?
Cl4' Ga2 Cl1' 108.48(18) . . ?
C2A C1A C6A 116.3(6) . . ?
C2A C1A Cl1A 121.6(5) . . ?
C6A C1A Cl1A 121.9(6) . . ?
C1A C2A C3A 136.5(8) . . ?
C2A C3A C4A 114.5(8) . . ?
C5A C4A C3A 96.6(6) . . ?
C4A C5A C6A 155.7(7) . . ?
C1A C6A C5A 99.3(6) . . ?
C6B C1B C2B 109.2(8) . . ?
C3B C2B C1B 123.2(9) . . ?
C2B C3B C4B 125.4(9) . . ?
C5B C4B C3B 114.4(8) . . ?
C4B C5B C6B 120.9(8) . . ?
C1B C6B C5B 126.5(8) . . ?

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
N1 C2 C3 N2 -2.3(3) . . . . ?
B1 C2 C3 N2 173.1(2) . . . . ?
C9 C4 C5 C6 1.1(4) . . . . ?
N1 C4 C5 C6 -173.5(2) . . . . ?
C9 C4 C5 C10 179.7(2) . . . . ?
N1 C4 C5 C10 5.1(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C10 C5 C6 C7 -178.6(3) . . . . ?
C5 C6 C7 C8 -1.3(5) . . . . ?
C6 C7 C8 C9 1.6(5) . . . . ?
C7 C8 C9 C4 -0.6(4) . . . . ?
C7 C8 C9 C13 178.7(3) . . . . ?
C5 C4 C9 C8 -0.8(4) . . . . ?
N1 C4 C9 C8 173.8(2) . . . . ?
C5 C4 C9 C13 180.0(2) . . . . ?
N1 C4 C9 C13 -5.4(4) . . . . ?
C4 C5 C10 C11 -100.9(3) . . . . ?
C6 C5 C10 C11 77.6(3) . . . . ?
C4 C5 C10 C12 136.3(2) . . . . ?
C6 C5 C10 C12 -45.2(3) . . . . ?
C8 C9 C13 C15 -65.3(3) . . . . ?
C4 C9 C13 C15 113.9(3) . . . . ?
C8 C9 C13 C14 57.6(3) . . . . ?
C4 C9 C13 C14 -123.2(3) . . . . ?
C21 C16 C17 C18 6.8(4) . . . . ?
N2 C16 C17 C18 -177.7(2) . . . . ?
C21 C16 C17 C22 -168.3(2) . . . . ?
N2 C16 C17 C22 7.2(3) . . . . ?
C16 C17 C18 C19 -2.8(4) . . . . ?
C22 C17 C18 C19 172.5(2) . . . . ?
C17 C18 C19 C20 -2.1(4) . . . . ?
C18 C19 C20 C21 3.4(4) . . . . ?
C19 C20 C21 C16 0.3(4) . . . . ?
C19 C20 C21 C25 -176.2(2) . . . . ?
C17 C16 C21 C20 -5.5(3) . . . . ?
N2 C16 C21 C20 179.1(2) . . . . ?
C17 C16 C21 C25 171.0(2) . . . . ?
N2 C16 C21 C25 -4.4(3) . . . . ?
C16 C17 C22 C24 -126.1(3) . . . . ?
C18 C17 C22 C24 58.9(3) . . . . ?
C16 C17 C22 C23 109.7(3) . . . . ?
C18 C17 C22 C23 -65.3(3) . . . . ?
C20 C21 C25 C26 -104.3(3) . . . . ?
C16 C21 C25 C26 79.4(3) . . . . ?
C20 C21 C25 C27 21.7(3) . . . . ?
C16 C21 C25 C27 -154.6(2) . . . . ?
C33 C28 C29 F1 177.2(2) . . . . ?
B1 C28 C29 F1 6.2(3) . . . . ?
C33 C28 C29 C30 -0.9(3) . . . . ?
B1 C28 C29 C30 -171.8(2) . . . . ?
F1 C29 C30 F2 0.9(3) . . . . ?
C28 C29 C30 F2 179.0(2) . . . . ?
F1 C29 C30 C31 -177.0(2) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
F2 C30 C31 F3 1.4(4) . . . . ?
C29 C30 C31 F3 179.4(2) . . . . ?
F2 C30 C31 C32 -178.7(2) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
F3 C31 C32 F4 0.4(4) . . . . ?
C30 C31 C32 F4 -179.5(2) . . . . ?
F3 C31 C32 C33 -179.9(2) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
F4 C32 C33 F5 -1.8(3) . . . . ?
C31 C32 C33 F5 178.5(2) . . . . ?
F4 C32 C33 C28 179.6(2) . . . . ?
C31 C32 C33 C28 -0.1(4) . . . . ?
C29 C28 C33 F5 -178.1(2) . . . . ?
B1 C28 C33 F5 -8.2(4) . . . . ?
C29 C28 C33 C32 0.4(3) . . . . ?
B1 C28 C33 C32 170.4(2) . . . . ?
C39 C34 C35 F6 -177.9(2) . . . . ?
B1 C34 C35 F6 -2.7(3) . . . . ?
C39 C34 C35 C36 1.4(4) . . . . ?
B1 C34 C35 C36 176.6(2) . . . . ?
F6 C35 C36 F7 -0.3(4) . . . . ?
C34 C35 C36 F7 -179.6(2) . . . . ?
F6 C35 C36 C37 179.3(2) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
F7 C36 C37 F8 0.5(4) . . . . ?
C35 C36 C37 F8 -179.2(2) . . . . ?
F7 C36 C37 C38 179.2(2) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
F8 C37 C38 F9 -0.4(4) . . . . ?
C36 C37 C38 F9 -179.1(2) . . . . ?
F8 C37 C38 C39 178.0(2) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
F9 C38 C39 F10 2.2(3) . . . . ?
C37 C38 C39 F10 -176.2(2) . . . . ?
F9 C38 C39 C34 -179.2(2) . . . . ?
C37 C38 C39 C34 2.5(4) . . . . ?
C35 C34 C39 F10 175.9(2) . . . . ?
B1 C34 C39 F10 1.1(4) . . . . ?
C35 C34 C39 C38 -2.6(4) . . . . ?
B1 C34 C39 C38 -177.4(2) . . . . ?
C45 C40 C41 F11 -176.1(2) . . . . ?
B1 C40 C41 F11 2.7(3) . . . . ?
C45 C40 C41 C42 -0.6(4) . . . . ?
B1 C40 C41 C42 178.1(2) . . . . ?
F11 C41 C42 F12 -1.5(4) . . . . ?
C40 C41 C42 F12 -177.1(2) . . . . ?
F11 C41 C42 C43 176.8(2) . . . . ?
C40 C41 C42 C43 1.2(4) . . . . ?
F12 C42 C43 F13 -1.4(4) . . . . ?
C41 C42 C43 F13 -179.8(2) . . . . ?
F12 C42 C43 C44 177.9(2) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
F13 C43 C44 F14 -1.2(4) . . . . ?
C42 C43 C44 F14 179.5(2) . . . . ?
F13 C43 C44 C45 178.6(2) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C41 C40 C45 F15 178.4(2) . . . . ?
B1 C40 C45 F15 -0.2(4) . . . . ?
C41 C40 C45 C44 -0.7(3) . . . . ?
B1 C40 C45 C44 -179.3(2) . . . . ?
F14 C44 C45 F15 2.0(3) . . . . ?
C43 C44 C45 F15 -177.8(2) . . . . ?
F14 C44 C45 C40 -178.9(2) . . . . ?
C43 C44 C45 C40 1.3(4) . . . . ?
N3 C47 C48 N4 -0.2(4) . . . . ?
C54 C49 C50 C51 3.6(4) . . . . ?
N3 C49 C50 C51 -178.1(2) . . . . ?
C54 C49 C50 C55 -174.1(3) . . . . ?
N3 C49 C50 C55 4.1(4) . . . . ?
C49 C50 C51 C52 -0.2(4) . . . . ?
C55 C50 C51 C52 177.5(3) . . . . ?
C50 C51 C52 C53 -2.1(5) . . . . ?
C51 C52 C53 C54 1.3(5) . . . . ?
C50 C49 C54 C53 -4.3(4) . . . . ?
N3 C49 C54 C53 177.4(3) . . . . ?
C50 C49 C54 C58 173.1(3) . . . . ?
N3 C49 C54 C58 -5.2(5) . . . . ?
C52 C53 C54 C49 1.8(5) . . . . ?
C52 C53 C54 C58 -175.6(4) . . . . ?
C49 C50 C55 C57 -154.2(3) . . . . ?
C51 C50 C55 C57 28.2(4) . . . . ?
C49 C50 C55 C56 81.2(3) . . . . ?
C51 C50 C55 C56 -96.4(3) . . . . ?
C49 C54 C58 C59 86.4(5) . . . . ?
C53 C54 C58 C59 -96.3(5) . . . . ?
C49 C54 C58 C60 -145.1(4) . . . . ?
C53 C54 C58 C60 32.2(6) . . . . ?
C66 C61 C62 C63 2.7(4) . . . . ?
N4 C61 C62 C63 175.4(2) . . . . ?
C66 C61 C62 C67 -175.4(3) . . . . ?
N4 C61 C62 C67 -2.7(4) . . . . ?
C61 C62 C63 C64 -1.6(4) . . . . ?
C67 C62 C63 C64 176.6(3) . . . . ?
C62 C63 C64 C65 0.1(5) . . . . ?
C63 C64 C65 C66 0.4(5) . . . . ?
C62 C61 C66 C65 -2.3(4) . . . . ?
N4 C61 C66 C65 -175.1(2) . . . . ?
C62 C61 C66 C70 175.5(3) . . . . ?
N4 C61 C66 C70 2.7(4) . . . . ?
C64 C65 C66 C61 0.7(4) . . . . ?
C64 C65 C66 C70 -177.2(3) . . . . ?
C63 C62 C67 C68 33.4(4) . . . . ?
C61 C62 C67 C68 -148.5(3) . . . . ?
C63 C62 C67 C69 -89.7(4) . . . . ?
C61 C62 C67 C69 88.4(4) . . . . ?
C61 C66 C70 C71 109.4(4) . . . . ?
C65 C66 C70 C71 -72.9(4) . . . . ?
C61 C66 C70 C72 -125.7(4) . . . . ?
C65 C66 C70 C72 52.0(4) . . . . ?
C45 C40 B1 C28 -126.5(2) . . . . ?
C41 C40 B1 C28 55.0(3) . . . . ?
C45 C40 B1 C2 -0.3(3) . . . . ?
C41 C40 B1 C2 -178.88(19) . . . . ?
C45 C40 B1 C34 112.1(3) . . . . ?
C41 C40 B1 C34 -66.4(3) . . . . ?
C33 C28 B1 C40 -117.2(3) . . . . ?
C29 C28 B1 C40 52.2(3) . . . . ?
C33 C28 B1 C2 118.2(3) . . . . ?
C29 C28 B1 C2 -72.3(3) . . . . ?
C33 C28 B1 C34 2.2(3) . . . . ?
C29 C28 B1 C34 171.7(2) . . . . ?
C3 C2 B1 C40 82.5(3) . . . . ?
N1 C2 B1 C40 -104.3(3) . . . . ?
C3 C2 B1 C28 -157.1(2) . . . . ?
N1 C2 B1 C28 16.2(4) . . . . ?
C3 C2 B1 C34 -34.9(3) . . . . ?
N1 C2 B1 C34 138.4(3) . . . . ?
C39 C34 B1 C40 -3.6(3) . . . . ?
C35 C34 B1 C40 -178.0(2) . . . . ?
C39 C34 B1 C28 -120.3(2) . . . . ?
C35 C34 B1 C28 65.3(3) . . . . ?
C39 C34 B1 C2 115.8(2) . . . . ?
C35 C34 B1 C2 -58.6(3) . . . . ?
N2 C1 N1 C2 -1.9(3) . . . . ?
P1 C1 N1 C2 176.56(16) . . . . ?
N2 C1 N1 C4 175.1(2) . . . . ?
P1 C1 N1 C4 -6.4(3) . . . . ?
C3 C2 N1 C1 2.6(3) . . . . ?
B1 C2 N1 C1 -171.3(3) . . . . ?
C3 C2 N1 C4 -174.0(2) . . . . ?
B1 C2 N1 C4 12.0(4) . . . . ?
C9 C4 N1 C1 -81.5(3) . . . . ?
C5 C4 N1 C1 93.4(3) . . . . ?
C9 C4 N1 C2 95.0(3) . . . . ?
C5 C4 N1 C2 -90.1(3) . . . . ?
N1 C1 N2 C3 0.4(3) . . . . ?
P1 C1 N2 C3 -177.8(2) . . . . ?
N1 C1 N2 C16 -174.0(2) . . . . ?
P1 C1 N2 C16 7.8(4) . . . . ?
C2 C3 N2 C1 1.2(3) . . . . ?
C2 C3 N2 C16 176.0(2) . . . . ?
C17 C16 N2 C1 76.2(3) . . . . ?
C21 C16 N2 C1 -108.0(3) . . . . ?
C17 C16 N2 C3 -97.5(3) . . . . ?
C21 C16 N2 C3 78.2(3) . . . . ?
N4 C46 N3 C47 0.7(3) . . . . ?
P2 C46 N3 C47 174.1(2) . . . . ?
N4 C46 N3 C49 -178.4(3) . . . . ?
P2 C46 N3 C49 -5.0(4) . . . . ?
C48 C47 N3 C46 -0.4(3) . . . . ?
C48 C47 N3 C49 178.8(3) . . . . ?
C54 C49 N3 C46 -101.5(3) . . . . ?
C50 C49 N3 C46 80.1(3) . . . . ?
C54 C49 N3 C47 79.5(4) . . . . ?
C50 C49 N3 C47 -98.8(3) . . . . ?
N3 C46 N4 C48 -0.8(3) . . . . ?
P2 C46 N4 C48 -172.3(2) . . . . ?
N3 C46 N4 C61 173.2(3) . . . . ?
P2 C46 N4 C61 1.8(5) . . . . ?
C47 C48 N4 C46 0.6(3) . . . . ?
C47 C48 N4 C61 -174.0(3) . . . . ?
C66 C61 N4 C46 -92.8(3) . . . . ?
C62 C61 N4 C46 93.9(3) . . . . ?
C66 C61 N4 C48 80.6(3) . . . . ?
C62 C61 N4 C48 -92.7(3) . . . . ?
N2 C1 P1 P2 11.0(3) . . . . ?
N1 C1 P1 P2 -167.03(17) . . . . ?
N4 C46 P2 P1 -28.7(3) . . . . ?
N3 C46 P2 P1 160.56(19) . . . . ?
C6A C1A C2A C3A -6.9(15) . . . . ?
Cl1A C1A C2A C3A 177.9(10) . . . . ?
C1A C2A C3A C4A 6.1(16) . . . . ?
C2A C3A C4A C5A 1.0(8) . . . . ?
C3A C4A C5A C6A -14.0(17) . . . . ?
C2A C1A C6A C5A 0.1(9) . . . . ?
Cl1A C1A C6A C5A 175.3(5) . . . . ?
C4A C5A C6A C1A 13.6(19) . . . . ?
C6B C1B C2B C3B -3.7(14) . . . . ?
C1B C2B C3B C4B -1(2) . . . . ?
C2B C3B C4B C5B 7(2) . . . . ?
C3B C4B C5B C6B -7.5(17) . . . . ?
C2B C1B C6B C5B 2.5(15) . . . . ?
C4B C5B C6B C1B 3.3(19) . . . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_ph46ph
_database_code_depnum_ccdc_archive 'CCDC 1942674'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C72 H71 As B F15 N4 P),C6 H5 Cl'
_chemical_formula_sum            'C75 H73.50 As B Cl0.50 F15 N4 P'
_chemical_formula_weight         1450.30

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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.4926(8)
_cell_length_b                   15.7024(10)
_cell_length_c                   20.2821(8)
_cell_angle_alpha                105.543(4)
_cell_angle_beta                 90.831(4)
_cell_angle_gamma                112.950(6)
_cell_volume                     3497.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9376
_cell_measurement_theta_min      3.3410
_cell_measurement_theta_max      74.6580

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    1.789
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36387
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.282
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_full        66.600
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             12081
_reflns_number_gt                8718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

;


_exptl_special_details           
;
 A suitable single crystal was mounted on a MiTiGen mount in perfluorinated
 inert oil at 100K.

 The crystal was the best diffracting of an air sensitive sample. 
 We were not able to collect a more sufficient dataset.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'

_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 H atoms, except H atoms in methyl groups, were placed in idealised positions
 and refined using a riding model, with a common U restrained to be 1.2 times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl hydrogens were located in difference synthesis. Methyl groups
 were idealized and refined as rigid groups allowed to rotate but not tip.

 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.

 One toluene molecule is disordered over an inversion centre.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1211P)²+1.3233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12081
_refine_ls_number_parameters     926
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1970
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001

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
As1 As 0.76238(4) 0.39173(3) 0.71671(2) 0.03652(15) Uani 1 1 d . . . . .
P1 P 0.58893(10) 0.31178(9) 0.74779(7) 0.0484(3) Uani 1 1 d . . . . .
F1 F 1.03933(19) 0.79633(17) 0.74699(11) 0.0368(5) Uani 1 1 d . . . . .
F2 F 1.2139(2) 0.9185(2) 0.84612(14) 0.0517(6) Uani 1 1 d . . . . .
F3 F 1.1787(3) 1.0504(2) 0.95263(13) 0.0586(7) Uani 1 1 d . . . . .
F4 F 0.9633(3) 1.0559(2) 0.95307(13) 0.0593(8) Uani 1 1 d . . . . .
F5 F 0.7892(2) 0.9352(2) 0.85674(12) 0.0476(6) Uani 1 1 d . . . . .
F6 F 0.8378(2) 0.65532(18) 0.59228(11) 0.0421(6) Uani 1 1 d . . . . .
F7 F 0.9428(3) 0.7250(2) 0.49509(12) 0.0537(7) Uani 1 1 d . . . . .
F8 F 1.0220(3) 0.9171(2) 0.50688(14) 0.0585(8) Uani 1 1 d . . . . .
F9 F 0.9889(2) 1.0384(2) 0.62073(13) 0.0489(6) Uani 1 1 d . . . . .
F10 F 0.8828(2) 0.97116(17) 0.71989(11) 0.0371(5) Uani 1 1 d . . . . .
F11 F 0.6585(2) 0.8290(2) 0.63477(11) 0.0443(6) Uani 1 1 d . . . . .
F12 F 0.4582(2) 0.8436(2) 0.65400(14) 0.0547(7) Uani 1 1 d . . . . .
F13 F 0.3491(2) 0.8032(3) 0.76424(16) 0.0619(8) Uani 1 1 d . . . . .
F14 F 0.4476(3) 0.7435(3) 0.85325(17) 0.0697(9) Uani 1 1 d . . . . .
F15 F 0.6560(2) 0.7381(2) 0.83939(13) 0.0528(7) Uani 1 1 d . . . . .
N1 N 0.8021(3) 0.5940(2) 0.73319(14) 0.0261(6) Uani 1 1 d . . . . .
N2 N 0.6312(3) 0.5005(2) 0.67470(15) 0.0307(7) Uani 1 1 d . . . . .
N3 N 0.5165(3) 0.1536(3) 0.79590(18) 0.0409(8) Uani 1 1 d . . . . .
N4 N 0.6870(3) 0.1755(3) 0.76300(18) 0.0373(8) Uani 1 1 d . . . . .
C1 C 0.7257(3) 0.5010(3) 0.70854(17) 0.0288(8) Uani 1 1 d . . . . .
C2 C 0.7568(3) 0.6576(3) 0.71786(17) 0.0293(8) Uani 1 1 d . . . . .
C3 C 0.6501(3) 0.5945(3) 0.68103(18) 0.0316(8) Uani 1 1 d . . . . .
H3 H 0.595885 0.613398 0.662167 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9151(3) 0.6181(3) 0.77131(19) 0.0293(8) Uani 1 1 d . . . . .
C5 C 0.9286(4) 0.6488(3) 0.8434(2) 0.0348(8) Uani 1 1 d . . . . .
C6 C 1.0373(4) 0.6708(4) 0.8782(2) 0.0442(10) Uani 1 1 d . . . . .
H6 H 1.049755 0.693394 0.927222 0.053 Uiso 1 1 calc R U . . .
C7 C 1.1275(4) 0.6604(4) 0.8431(3) 0.0499(11) Uani 1 1 d . . . . .
H7 H 1.201275 0.676971 0.868041 0.060 Uiso 1 1 calc R U . . .
C8 C 1.1110(4) 0.6264(4) 0.7726(2) 0.0447(10) Uani 1 1 d . . . . .
H8 H 1.172646 0.616955 0.749215 0.054 Uiso 1 1 calc R U . . .
C9 C 1.0052(4) 0.6052(3) 0.7343(2) 0.0354(9) Uani 1 1 d . . . . .
C10 C 0.8281(4) 0.6535(4) 0.8837(2) 0.0416(10) Uani 1 1 d . . . . .
H10 H 0.765063 0.651078 0.851349 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7770(5) 0.5661(4) 0.9109(3) 0.0672(16) Uani 1 1 d . . . . .
H11A H 0.833594 0.571692 0.947481 0.101 Uiso 1 1 calc R U . . .
H11B H 0.760260 0.506655 0.873133 0.101 Uiso 1 1 calc R U . . .
H11C H 0.704238 0.563707 0.929458 0.101 Uiso 1 1 calc R U . . .
C12 C 0.8657(5) 0.7464(4) 0.9429(2) 0.0484(11) Uani 1 1 d . . . . .
H12A H 0.914302 0.743762 0.980032 0.073 Uiso 1 1 calc R U . . .
H12B H 0.796081 0.753704 0.960347 0.073 Uiso 1 1 calc R U . . .
H12C H 0.911026 0.801642 0.926538 0.073 Uiso 1 1 calc R U . . .
C13 C 0.9946(4) 0.5718(3) 0.6557(2) 0.0392(9) Uani 1 1 d . . . . .
H13 H 0.912035 0.554739 0.636732 0.047 Uiso 1 1 calc R U . . .
C14 C 1.0210(5) 0.4814(4) 0.6289(3) 0.0519(12) Uani 1 1 d . . . . .
H14A H 0.970308 0.430049 0.647229 0.078 Uiso 1 1 calc R U . . .
H14B H 1.103369 0.497868 0.644031 0.078 Uiso 1 1 calc R U . . .
H14C H 1.006254 0.458915 0.578293 0.078 Uiso 1 1 calc R U . . .
C15 C 1.0765(4) 0.6518(4) 0.6275(2) 0.0496(11) Uani 1 1 d . . . . .
H15A H 1.158138 0.663851 0.640504 0.074 Uiso 1 1 calc R U . . .
H15B H 1.064787 0.711266 0.646833 0.074 Uiso 1 1 calc R U . . .
H15C H 1.058951 0.631248 0.577020 0.074 Uiso 1 1 calc R U . . .
C16 C 0.5328(4) 0.4183(3) 0.6304(2) 0.0365(9) Uani 1 1 d . . . . .
C17 C 0.5503(4) 0.3781(4) 0.5626(2) 0.0485(11) Uani 1 1 d . . . . .
C18 C 0.4552(5) 0.2977(4) 0.5212(3) 0.0645(15) Uani 1 1 d . . . . .
H18 H 0.464361 0.266595 0.475917 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3495(5) 0.2627(4) 0.5442(3) 0.0607(14) Uani 1 1 d . . . . .
H19 H 0.286657 0.207202 0.515034 0.073 Uiso 1 1 calc R U . . .
C20 C 0.3325(4) 0.3067(4) 0.6091(3) 0.0528(12) Uani 1 1 d . . . . .
H20 H 0.256957 0.282948 0.623218 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4254(4) 0.3867(3) 0.6552(2) 0.0419(10) Uani 1 1 d . . . . .
C22 C 0.6629(5) 0.4223(4) 0.5339(2) 0.0614(15) Uani 1 1 d . . . . .
H22 H 0.717666 0.479242 0.571965 0.074 Uiso 1 1 calc R U . . .
C23 C 0.7220(7) 0.3513(6) 0.5127(4) 0.088(2) Uani 1 1 d . . . . .
H23A H 0.672142 0.295648 0.474049 0.132 Uiso 1 1 calc R U . . .
H23B H 0.733277 0.329024 0.551909 0.132 Uiso 1 1 calc R U . . .
H23C H 0.798321 0.384123 0.498514 0.132 Uiso 1 1 calc R U . . .
C24 C 0.6436(7) 0.4605(7) 0.4750(3) 0.095(2) Uani 1 1 d . . . . .
H24A H 0.591288 0.406372 0.436279 0.143 Uiso 1 1 calc R U . . .
H24B H 0.719140 0.492804 0.459816 0.143 Uiso 1 1 calc R U . . .
H24C H 0.608141 0.506822 0.491036 0.143 Uiso 1 1 calc R U . . .
C25 C 0.4061(4) 0.4377(4) 0.7255(2) 0.0444(10) Uani 1 1 d . . . . .
H25 H 0.484559 0.477506 0.754222 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3309(4) 0.3669(4) 0.7632(3) 0.0563(13) Uani 1 1 d . . . . .
H26A H 0.365827 0.321538 0.765549 0.084 Uiso 1 1 calc R U . . .
H26B H 0.251375 0.330891 0.738069 0.084 Uiso 1 1 calc R U . . .
H26C H 0.327649 0.403294 0.810134 0.084 Uiso 1 1 calc R U . . .
C27 C 0.3498(5) 0.5063(4) 0.7192(3) 0.0598(13) Uani 1 1 d . . . . .
H27A H 0.401386 0.554635 0.698624 0.090 Uiso 1 1 calc R U . . .
H27B H 0.337985 0.539056 0.765090 0.090 Uiso 1 1 calc R U . . .
H27C H 0.274000 0.469230 0.689713 0.090 Uiso 1 1 calc R U . . .
C28 C 0.8999(3) 0.8505(3) 0.79856(18) 0.0316(8) Uani 1 1 d . . . . .
C29 C 1.0139(4) 0.8557(3) 0.7998(2) 0.0347(8) Uani 1 1 d . . . . .
C30 C 1.1073(4) 0.9195(3) 0.8500(2) 0.0419(10) Uani 1 1 d . . . . .
C31 C 1.0898(4) 0.9863(3) 0.9028(2) 0.0458(11) Uani 1 1 d . . . . .
C32 C 0.9812(5) 0.9881(3) 0.9036(2) 0.0447(10) Uani 1 1 d . . . . .
C33 C 0.8898(4) 0.9225(3) 0.8521(2) 0.0374(9) Uani 1 1 d . . . . .
C34 C 0.8587(3) 0.8100(3) 0.66412(18) 0.0324(8) Uani 1 1 d . . . . .
C35 C 0.8753(4) 0.7514(3) 0.6038(2) 0.0360(9) Uani 1 1 d . . . . .
C36 C 0.9294(4) 0.7869(4) 0.5515(2) 0.0407(10) Uani 1 1 d . . . . .
C37 C 0.9687(4) 0.8827(4) 0.5570(2) 0.0416(10) Uani 1 1 d . . . . .
C38 C 0.9526(4) 0.9452(3) 0.6149(2) 0.0374(9) Uani 1 1 d . . . . .
C39 C 0.8990(3) 0.9065(3) 0.66603(19) 0.0331(8) Uani 1 1 d . . . . .
C40 C 0.6736(3) 0.7874(3) 0.73776(19) 0.0325(8) Uani 1 1 d . . . . .
C41 C 0.6149(3) 0.8115(3) 0.69276(19) 0.0343(8) Uani 1 1 d . . . . .
C42 C 0.5076(4) 0.8177(3) 0.7002(2) 0.0401(9) Uani 1 1 d . . . . .
C43 C 0.4516(4) 0.7967(4) 0.7551(2) 0.0461(11) Uani 1 1 d . . . . .
C44 C 0.5028(4) 0.7675(4) 0.8003(2) 0.0500(12) Uani 1 1 d . . . . .
C45 C 0.6105(4) 0.7652(3) 0.7918(2) 0.0406(10) Uani 1 1 d . . . . .
C46 C 0.6036(4) 0.2119(3) 0.7681(2) 0.0373(9) Uani 1 1 d . . . . .
C47 C 0.5446(4) 0.0818(4) 0.8075(2) 0.0466(10) Uani 1 1 d . . . . .
H47 H 0.498019 0.031974 0.826118 0.056 Uiso 1 1 calc R U . . .
C48 C 0.6510(4) 0.0958(4) 0.7873(2) 0.0462(10) Uani 1 1 d . . . . .
H48 H 0.693540 0.057709 0.789394 0.055 Uiso 1 1 calc R U . . .
C49 C 0.4025(4) 0.1568(4) 0.8043(2) 0.0430(10) Uani 1 1 d . . . . .
C50 C 0.3107(4) 0.0977(4) 0.7499(2) 0.0458(10) Uani 1 1 d . . . . .
C51 C 0.2015(4) 0.0998(4) 0.7596(3) 0.0509(11) Uani 1 1 d . . . . .
H51 H 0.137226 0.061524 0.724034 0.061 Uiso 1 1 calc R U . . .
C52 C 0.1853(4) 0.1560(4) 0.8195(3) 0.0532(12) Uani 1 1 d . . . . .
H52 H 0.109708 0.155580 0.825075 0.064 Uiso 1 1 calc R U . . .
C53 C 0.2768(5) 0.2133(4) 0.8720(3) 0.0510(12) Uani 1 1 d . . . . .
H53 H 0.262919 0.251253 0.913223 0.061 Uiso 1 1 calc R U . . .
C54 C 0.3903(4) 0.2168(4) 0.8659(2) 0.0475(11) Uani 1 1 d . . . . .
C55 C 0.3267(4) 0.0347(4) 0.6833(2) 0.0482(11) Uani 1 1 d . . . . .
H55 H 0.409392 0.040695 0.687853 0.058 Uiso 1 1 calc R U . . .
C56 C 0.3099(6) 0.0716(5) 0.6231(3) 0.0676(15) Uani 1 1 d . . . . .
H56A H 0.226805 0.057982 0.613162 0.101 Uiso 1 1 calc R U . . .
H56B H 0.335239 0.038892 0.582141 0.101 Uiso 1 1 calc R U . . .
H56C H 0.356705 0.141631 0.635379 0.101 Uiso 1 1 calc R U . . .
C57 C 0.2458(4) -0.0717(4) 0.6702(3) 0.0513(11) Uani 1 1 d . . . . .
H57A H 0.163985 -0.079825 0.665020 0.077 Uiso 1 1 calc R U . . .
H57B H 0.260242 -0.093150 0.709277 0.077 Uiso 1 1 calc R U . . .
H57C H 0.261188 -0.110465 0.627895 0.077 Uiso 1 1 calc R U . . .
C58 C 0.4906(5) 0.2779(4) 0.9231(3) 0.0561(13) Uani 1 1 d . . . . .
H58 H 0.564955 0.282509 0.903532 0.067 Uiso 1 1 calc R U . . .
C59 C 0.4981(7) 0.3807(6) 0.9523(4) 0.092(2) Uani 1 1 d . . . . .
H59A H 0.502279 0.409810 0.914760 0.139 Uiso 1 1 calc R U . . .
H59B H 0.568408 0.419713 0.986387 0.139 Uiso 1 1 calc R U . . .
H59C H 0.428316 0.378636 0.974536 0.139 Uiso 1 1 calc R U . . .
C60 C 0.4825(8) 0.2320(7) 0.9807(4) 0.103(3) Uani 1 1 d . . . . .
H60A H 0.414876 0.233219 1.004233 0.155 Uiso 1 1 calc R U . . .
H60B H 0.554348 0.268359 1.013832 0.155 Uiso 1 1 calc R U . . .
H60C H 0.472967 0.164853 0.961349 0.155 Uiso 1 1 calc R U . . .
C61 C 0.7942(4) 0.2093(3) 0.7333(2) 0.0363(9) Uani 1 1 d . . . . .
C62 C 0.7892(4) 0.1707(4) 0.6621(2) 0.0435(10) Uani 1 1 d . . . . .
C63 C 0.8934(4) 0.2052(4) 0.6346(2) 0.0498(11) Uani 1 1 d . . . . .
H63 H 0.893909 0.182568 0.586228 0.060 Uiso 1 1 calc R U . . .
C64 C 0.9955(4) 0.2714(4) 0.6761(3) 0.0516(12) Uani 1 1 d . . . . .
H64 H 1.065624 0.293102 0.655940 0.062 Uiso 1 1 calc R U . . .
C65 C 0.9988(4) 0.3068(4) 0.7459(3) 0.0493(11) Uani 1 1 d . . . . .
H65 H 1.070927 0.352108 0.773479 0.059 Uiso 1 1 calc R U . . .
C66 C 0.8962(4) 0.2767(3) 0.7772(2) 0.0405(10) Uani 1 1 d . . . . .
C67 C 0.6778(5) 0.0939(4) 0.6165(3) 0.0575(13) Uani 1 1 d . . . . .
H67 H 0.616485 0.074617 0.647209 0.069 Uiso 1 1 calc R U . . .
C68 C 0.6317(8) 0.1310(6) 0.5656(4) 0.104(3) Uani 1 1 d . . . . .
H68A H 0.681132 0.136567 0.528527 0.156 Uiso 1 1 calc R U . . .
H68B H 0.633389 0.194764 0.589503 0.156 Uiso 1 1 calc R U . . .
H68C H 0.550954 0.085729 0.545899 0.156 Uiso 1 1 calc R U . . .
C69 C 0.6964(6) 0.0052(4) 0.5791(4) 0.0712(16) Uani 1 1 d . . . . .
H69A H 0.748411 0.019837 0.544193 0.107 Uiso 1 1 calc R U . . .
H69B H 0.620693 -0.047364 0.556494 0.107 Uiso 1 1 calc R U . . .
H69C H 0.732038 -0.014841 0.612141 0.107 Uiso 1 1 calc R U . . .
C70 C 0.8994(5) 0.3151(4) 0.8540(2) 0.0548(13) Uani 1 1 d . . . . .
H70 H 0.817301 0.304026 0.863165 0.066 Uiso 1 1 calc R U . . .
C71 C 0.9742(6) 0.4228(5) 0.8824(3) 0.0793(19) Uani 1 1 d . . . . .
H71A H 0.963749 0.445706 0.930795 0.119 Uiso 1 1 calc R U . . .
H71B H 0.950501 0.457253 0.855435 0.119 Uiso 1 1 calc R U . . .
H71C H 1.056916 0.435012 0.879454 0.119 Uiso 1 1 calc R U . . .
C72 C 0.9404(8) 0.2588(7) 0.8916(3) 0.091(2) Uani 1 1 d . . . . .
H72A H 0.888601 0.189737 0.874261 0.136 Uiso 1 1 calc R U . . .
H72B H 0.938263 0.282410 0.941268 0.136 Uiso 1 1 calc R U . . .
H72C H 1.020854 0.268120 0.883529 0.136 Uiso 1 1 calc R U . . .
B1 B 0.8005(4) 0.7752(3) 0.7308(2) 0.0315(9) Uani 1 1 d . . . . .
Cl1 Cl 1.2567(4) 0.8974(3) 1.0097(2) 0.0946(11) Uani 0.5 1 d D U P A -1
C101 C 1.4049(12) 0.9550(9) 1.0002(6) 0.090(4) Uani 0.5 1 d D U P A -1
C102 C 1.4412(11) 0.9267(11) 0.9387(6) 0.076(3) Uani 0.5 1 d D U P A -1
H102 H 1.386513 0.881649 0.899633 0.091 Uiso 0.5 1 calc R U P A -1
C103 C 1.5584(13) 0.9647(12) 0.9346(8) 0.091(4) Uani 0.5 1 d D U P A -1
H103 H 1.585447 0.936539 0.894529 0.109 Uiso 0.5 1 calc R U P A -1
C104 C 1.6342(12) 1.0360(13) 0.9816(9) 0.096(4) Uani 0.5 1 d D U P A -1
H104 H 1.713613 1.065570 0.974444 0.115 Uiso 0.5 1 calc R U P A -1
C105 C 1.5959(12) 1.0688(15) 1.0436(9) 0.116(6) Uani 0.5 1 d D U P A -1
H105 H 1.647166 1.122890 1.080005 0.139 Uiso 0.5 1 calc R U P A -1
C106 C 1.4840(10) 1.0205(11) 1.0494(6) 0.082(4) Uani 0.5 1 d D U P A -1
H106 H 1.460259 1.035697 1.093756 0.099 Uiso 0.5 1 calc R U P A -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
As1 C1 1.987(4) . ?
As1 P1 2.2386(12) . ?
P1 C46 1.797(4) . ?
F1 C29 1.350(5) . ?
F2 C30 1.342(5) . ?
F3 C31 1.349(5) . ?
F4 C32 1.346(5) . ?
F5 C33 1.348(5) . ?
F6 C35 1.345(5) . ?
F7 C36 1.348(5) . ?
F8 C37 1.343(5) . ?
F9 C38 1.323(5) . ?
F10 C39 1.356(5) . ?
F11 C41 1.353(5) . ?
F12 C42 1.344(5) . ?
F13 C43 1.336(5) . ?
F14 C44 1.344(5) . ?
F15 C45 1.352(5) . ?
N1 C1 1.342(5) . ?
N1 C2 1.420(5) . ?
N1 C4 1.459(5) . ?
N2 C1 1.353(5) . ?
N2 C3 1.371(5) . ?
N2 C16 1.447(5) . ?
N3 C46 1.364(6) . ?
N3 C47 1.378(6) . ?
N3 C49 1.456(6) . ?
N4 C46 1.363(5) . ?
N4 C48 1.382(6) . ?
N4 C61 1.442(5) . ?
C2 C3 1.364(6) . ?
C2 B1 1.652(6) . ?
C4 C5 1.396(5) . ?
C4 C9 1.411(5) . ?
C5 C6 1.393(6) . ?
C5 C10 1.523(6) . ?
C6 C7 1.380(7) . ?
C7 C8 1.367(7) . ?
C8 C9 1.395(6) . ?
C9 C13 1.525(6) . ?
C10 C12 1.517(6) . ?
C10 C11 1.526(8) . ?
C13 C15 1.533(7) . ?
C13 C14 1.542(6) . ?
C16 C21 1.391(6) . ?
C16 C17 1.409(6) . ?
C17 C18 1.394(7) . ?
C17 C22 1.510(8) . ?
C18 C19 1.361(9) . ?
C19 C20 1.374(8) . ?
C20 C21 1.415(7) . ?
C21 C25 1.511(7) . ?
C22 C24 1.528(9) . ?
C22 C23 1.539(10) . ?
C25 C27 1.527(7) . ?
C25 C26 1.538(7) . ?
C28 C33 1.389(6) . ?
C28 C29 1.393(6) . ?
C28 B1 1.663(6) . ?
C29 C30 1.382(6) . ?
C30 C31 1.370(7) . ?
C31 C32 1.367(7) . ?
C32 C33 1.389(6) . ?
C34 C39 1.386(6) . ?
C34 C35 1.392(6) . ?
C34 B1 1.664(6) . ?
C35 C36 1.391(6) . ?
C36 C37 1.360(7) . ?
C37 C38 1.387(6) . ?
C38 C39 1.392(6) . ?
C40 C41 1.378(6) . ?
C40 C45 1.400(6) . ?
C40 B1 1.672(6) . ?
C41 C42 1.388(6) . ?
C42 C43 1.371(6) . ?
C43 C44 1.377(7) . ?
C44 C45 1.372(6) . ?
C47 C48 1.348(7) . ?
C49 C54 1.399(7) . ?
C49 C50 1.408(7) . ?
C50 C51 1.392(6) . ?
C50 C55 1.512(7) . ?
C51 C52 1.367(8) . ?
C52 C53 1.378(8) . ?
C53 C54 1.406(7) . ?
C54 C58 1.504(8) . ?
C55 C57 1.523(7) . ?
C55 C56 1.530(8) . ?
C58 C60 1.513(9) . ?
C58 C59 1.528(9) . ?
C61 C66 1.395(6) . ?
C61 C62 1.398(6) . ?
C62 C63 1.391(7) . ?
C62 C67 1.517(7) . ?
C63 C64 1.372(8) . ?
C64 C65 1.369(7) . ?
C65 C66 1.407(7) . ?
C66 C70 1.506(6) . ?
C67 C69 1.505(8) . ?
C67 C68 1.518(10) . ?
C70 C71 1.515(10) . ?
C70 C72 1.527(9) . ?
Cl1 C101 1.755(15) . ?
C101 C106 1.288(12) . ?
C101 C102 1.354(12) . ?
C102 C103 1.363(13) . ?
C103 C104 1.277(13) . ?
C104 C105 1.392(13) . ?
C105 C106 1.330(13) . ?

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
C1 As1 P1 94.99(11) . . ?
C46 P1 As1 104.53(14) . . ?
C1 N1 C2 111.8(3) . . ?
C1 N1 C4 119.6(3) . . ?
C2 N1 C4 128.6(3) . . ?
C1 N2 C3 108.1(3) . . ?
C1 N2 C16 128.3(3) . . ?
C3 N2 C16 123.0(3) . . ?
C46 N3 C47 110.5(4) . . ?
C46 N3 C49 125.8(4) . . ?
C47 N3 C49 123.2(4) . . ?
C46 N4 C48 109.8(4) . . ?
C46 N4 C61 126.5(4) . . ?
C48 N4 C61 123.6(3) . . ?
N1 C1 N2 106.6(3) . . ?
N1 C1 As1 122.9(3) . . ?
N2 C1 As1 130.2(3) . . ?
C3 C2 N1 102.0(3) . . ?
C3 C2 B1 120.1(3) . . ?
N1 C2 B1 137.8(3) . . ?
C2 C3 N2 111.3(3) . . ?
C5 C4 C9 122.2(4) . . ?
C5 C4 N1 118.7(3) . . ?
C9 C4 N1 119.0(3) . . ?
C6 C5 C4 117.3(4) . . ?
C6 C5 C10 120.2(4) . . ?
C4 C5 C10 122.4(4) . . ?
C7 C6 C5 121.5(4) . . ?
C8 C7 C6 120.3(4) . . ?
C7 C8 C9 121.3(4) . . ?
C8 C9 C4 117.4(4) . . ?
C8 C9 C13 118.6(4) . . ?
C4 C9 C13 124.0(4) . . ?
C12 C10 C5 112.2(4) . . ?
C12 C10 C11 110.0(4) . . ?
C5 C10 C11 110.3(4) . . ?
C9 C13 C15 111.9(4) . . ?
C9 C13 C14 112.1(4) . . ?
C15 C13 C14 108.5(4) . . ?
C21 C16 C17 123.6(4) . . ?
C21 C16 N2 118.8(4) . . ?
C17 C16 N2 117.5(4) . . ?
C18 C17 C16 116.6(5) . . ?
C18 C17 C22 120.8(4) . . ?
C16 C17 C22 122.5(4) . . ?
C19 C18 C17 121.5(5) . . ?
C18 C19 C20 120.8(5) . . ?
C19 C20 C21 121.2(5) . . ?
C16 C21 C20 116.0(4) . . ?
C16 C21 C25 122.4(4) . . ?
C20 C21 C25 121.5(4) . . ?
C17 C22 C24 111.6(5) . . ?
C17 C22 C23 111.4(5) . . ?
C24 C22 C23 112.1(5) . . ?
C21 C25 C27 110.2(4) . . ?
C21 C25 C26 112.7(4) . . ?
C27 C25 C26 109.9(4) . . ?
C33 C28 C29 112.4(4) . . ?
C33 C28 B1 127.4(4) . . ?
C29 C28 B1 119.4(3) . . ?
F1 C29 C30 115.4(4) . . ?
F1 C29 C28 118.9(3) . . ?
C30 C29 C28 125.7(4) . . ?
F2 C30 C31 120.5(4) . . ?
F2 C30 C29 120.9(4) . . ?
C31 C30 C29 118.6(4) . . ?
F3 C31 C32 120.4(4) . . ?
F3 C31 C30 120.5(4) . . ?
C32 C31 C30 119.0(4) . . ?
F4 C32 C31 120.1(4) . . ?
F4 C32 C33 119.4(4) . . ?
C31 C32 C33 120.5(4) . . ?
F5 C33 C32 114.6(4) . . ?
F5 C33 C28 121.7(4) . . ?
C32 C33 C28 123.6(4) . . ?
C39 C34 C35 113.3(3) . . ?
C39 C34 B1 120.1(3) . . ?
C35 C34 B1 126.6(4) . . ?
F6 C35 C36 115.6(3) . . ?
F6 C35 C34 121.3(4) . . ?
C36 C35 C34 123.1(4) . . ?
F7 C36 C37 120.1(4) . . ?
F7 C36 C35 119.2(4) . . ?
C37 C36 C35 120.7(4) . . ?
F8 C37 C36 120.7(4) . . ?
F8 C37 C38 119.8(4) . . ?
C36 C37 C38 119.5(4) . . ?
F9 C38 C37 120.4(4) . . ?
F9 C38 C39 121.9(4) . . ?
C37 C38 C39 117.7(4) . . ?
F10 C39 C34 119.9(3) . . ?
F10 C39 C38 114.4(4) . . ?
C34 C39 C38 125.7(4) . . ?
C41 C40 C45 112.3(4) . . ?
C41 C40 B1 127.6(3) . . ?
C45 C40 B1 119.9(3) . . ?
F11 C41 C40 120.9(3) . . ?
F11 C41 C42 114.0(3) . . ?
C40 C41 C42 125.1(4) . . ?
F12 C42 C43 119.9(4) . . ?
F12 C42 C41 120.7(4) . . ?
C43 C42 C41 119.4(4) . . ?
F13 C43 C42 120.9(4) . . ?
F13 C43 C44 120.7(4) . . ?
C42 C43 C44 118.4(4) . . ?
F14 C44 C45 120.7(4) . . ?
F14 C44 C43 119.4(4) . . ?
C45 C44 C43 119.9(4) . . ?
F15 C45 C44 116.1(4) . . ?
F15 C45 C40 119.1(4) . . ?
C44 C45 C40 124.7(4) . . ?
N4 C46 N3 105.2(4) . . ?
N4 C46 P1 135.2(3) . . ?
N3 C46 P1 119.6(3) . . ?
C48 C47 N3 106.8(4) . . ?
C47 C48 N4 107.7(4) . . ?
C54 C49 C50 124.1(4) . . ?
C54 C49 N3 118.5(4) . . ?
C50 C49 N3 117.4(4) . . ?
C51 C50 C49 116.5(4) . . ?
C51 C50 C55 120.4(4) . . ?
C49 C50 C55 123.1(4) . . ?
C52 C51 C50 121.2(5) . . ?
C51 C52 C53 121.0(4) . . ?
C52 C53 C54 121.5(4) . . ?
C49 C54 C53 115.6(5) . . ?
C49 C54 C58 122.3(4) . . ?
C53 C54 C58 122.0(4) . . ?
C50 C55 C57 111.8(4) . . ?
C50 C55 C56 110.0(4) . . ?
C57 C55 C56 111.7(4) . . ?
C54 C58 C60 111.4(5) . . ?
C54 C58 C59 112.1(5) . . ?
C60 C58 C59 109.8(6) . . ?
C66 C61 C62 124.2(4) . . ?
C66 C61 N4 118.3(4) . . ?
C62 C61 N4 117.4(4) . . ?
C63 C62 C61 116.4(4) . . ?
C63 C62 C67 120.8(4) . . ?
C61 C62 C67 122.8(4) . . ?
C64 C63 C62 121.0(4) . . ?
C65 C64 C63 121.6(4) . . ?
C64 C65 C66 120.5(4) . . ?
C61 C66 C65 116.2(4) . . ?
C61 C66 C70 123.0(4) . . ?
C65 C66 C70 120.8(4) . . ?
C69 C67 C62 110.8(4) . . ?
C69 C67 C68 110.4(5) . . ?
C62 C67 C68 112.5(5) . . ?
C66 C70 C71 112.9(5) . . ?
C66 C70 C72 110.5(4) . . ?
C71 C70 C72 110.6(5) . . ?
C2 B1 C28 118.1(3) . . ?
C2 B1 C34 112.5(3) . . ?
C28 B1 C34 104.1(3) . . ?
C2 B1 C40 101.4(3) . . ?
C28 B1 C40 111.0(3) . . ?
C34 B1 C40 109.8(3) . . ?
C106 C101 C102 117.0(10) . . ?
C106 C101 Cl1 124.0(9) . . ?
C102 C101 Cl1 119.0(8) . . ?
C101 C102 C103 118.0(9) . . ?
C104 C103 C102 123.8(10) . . ?
C103 C104 C105 117.5(10) . . ?
C106 C105 C104 116.6(9) . . ?
C101 C106 C105 125.8(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 2.1(4) . . . . ?
C4 N1 C1 N2 -178.7(3) . . . . ?
C2 N1 C1 As1 177.2(2) . . . . ?
C4 N1 C1 As1 -3.6(4) . . . . ?
C3 N2 C1 N1 -1.8(4) . . . . ?
C16 N2 C1 N1 169.7(3) . . . . ?
C3 N2 C1 As1 -176.3(3) . . . . ?
C16 N2 C1 As1 -4.9(5) . . . . ?
C1 N1 C2 C3 -1.6(4) . . . . ?
C4 N1 C2 C3 179.3(3) . . . . ?
C1 N1 C2 B1 -179.3(4) . . . . ?
C4 N1 C2 B1 1.6(6) . . . . ?
N1 C2 C3 N2 0.4(4) . . . . ?
B1 C2 C3 N2 178.6(3) . . . . ?
C1 N2 C3 C2 0.8(4) . . . . ?
C16 N2 C3 C2 -171.2(3) . . . . ?
C1 N1 C4 C5 -98.8(4) . . . . ?
C2 N1 C4 C5 80.3(5) . . . . ?
C1 N1 C4 C9 78.3(5) . . . . ?
C2 N1 C4 C9 -102.6(4) . . . . ?
C9 C4 C5 C6 2.8(6) . . . . ?
N1 C4 C5 C6 179.7(4) . . . . ?
C9 C4 C5 C10 -173.9(4) . . . . ?
N1 C4 C5 C10 3.1(6) . . . . ?
C4 C5 C6 C7 -1.6(7) . . . . ?
C10 C5 C6 C7 175.2(5) . . . . ?
C5 C6 C7 C8 -1.1(8) . . . . ?
C6 C7 C8 C9 2.7(8) . . . . ?
C7 C8 C9 C4 -1.5(7) . . . . ?
C7 C8 C9 C13 177.3(4) . . . . ?
C5 C4 C9 C8 -1.3(6) . . . . ?
N1 C4 C9 C8 -178.3(4) . . . . ?
C5 C4 C9 C13 -180.0(4) . . . . ?
N1 C4 C9 C13 3.1(6) . . . . ?
C6 C5 C10 C12 47.7(6) . . . . ?
C4 C5 C10 C12 -135.8(4) . . . . ?
C6 C5 C10 C11 -75.3(5) . . . . ?
C4 C5 C10 C11 101.3(5) . . . . ?
C8 C9 C13 C15 -65.7(5) . . . . ?
C4 C9 C13 C15 112.9(5) . . . . ?
C8 C9 C13 C14 56.4(6) . . . . ?
C4 C9 C13 C14 -124.9(5) . . . . ?
C1 N2 C16 C21 105.9(5) . . . . ?
C3 N2 C16 C21 -83.8(5) . . . . ?
C1 N2 C16 C17 -77.6(5) . . . . ?
C3 N2 C16 C17 92.7(5) . . . . ?
C21 C16 C17 C18 -5.0(7) . . . . ?
N2 C16 C17 C18 178.7(5) . . . . ?
C21 C16 C17 C22 171.4(5) . . . . ?
N2 C16 C17 C22 -5.0(7) . . . . ?
C16 C17 C18 C19 2.9(9) . . . . ?
C22 C17 C18 C19 -173.5(6) . . . . ?
C17 C18 C19 C20 1.0(9) . . . . ?
C18 C19 C20 C21 -3.0(9) . . . . ?
C17 C16 C21 C20 3.1(7) . . . . ?
N2 C16 C21 C20 179.3(4) . . . . ?
C17 C16 C21 C25 -173.5(4) . . . . ?
N2 C16 C21 C25 2.8(6) . . . . ?
C19 C20 C21 C16 1.0(7) . . . . ?
C19 C20 C21 C25 177.6(5) . . . . ?
C18 C17 C22 C24 61.9(8) . . . . ?
C16 C17 C22 C24 -114.3(6) . . . . ?
C18 C17 C22 C23 -64.2(7) . . . . ?
C16 C17 C22 C23 119.6(6) . . . . ?
C16 C21 C25 C27 97.5(5) . . . . ?
C20 C21 C25 C27 -78.9(6) . . . . ?
C16 C21 C25 C26 -139.3(4) . . . . ?
C20 C21 C25 C26 44.3(6) . . . . ?
C33 C28 C29 F1 -173.5(3) . . . . ?
B1 C28 C29 F1 -2.7(6) . . . . ?
C33 C28 C29 C30 4.3(6) . . . . ?
B1 C28 C29 C30 175.0(4) . . . . ?
F1 C29 C30 F2 -2.0(6) . . . . ?
C28 C29 C30 F2 -179.8(4) . . . . ?
F1 C29 C30 C31 175.6(4) . . . . ?
C28 C29 C30 C31 -2.2(7) . . . . ?
F2 C30 C31 F3 -1.9(7) . . . . ?
C29 C30 C31 F3 -179.6(4) . . . . ?
F2 C30 C31 C32 177.2(4) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
F3 C31 C32 F4 2.2(7) . . . . ?
C30 C31 C32 F4 -176.9(4) . . . . ?
F3 C31 C32 C33 179.6(4) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
F4 C32 C33 F5 0.8(6) . . . . ?
C31 C32 C33 F5 -176.5(4) . . . . ?
F4 C32 C33 C28 179.4(4) . . . . ?
C31 C32 C33 C28 2.1(7) . . . . ?
C29 C28 C33 F5 174.4(4) . . . . ?
B1 C28 C33 F5 4.5(7) . . . . ?
C29 C28 C33 C32 -4.2(6) . . . . ?
B1 C28 C33 C32 -174.0(4) . . . . ?
C39 C34 C35 F6 -177.7(3) . . . . ?
B1 C34 C35 F6 3.8(6) . . . . ?
C39 C34 C35 C36 1.4(6) . . . . ?
B1 C34 C35 C36 -177.2(4) . . . . ?
F6 C35 C36 F7 -1.5(6) . . . . ?
C34 C35 C36 F7 179.4(4) . . . . ?
F6 C35 C36 C37 178.7(4) . . . . ?
C34 C35 C36 C37 -0.4(7) . . . . ?
F7 C36 C37 F8 -0.5(7) . . . . ?
C35 C36 C37 F8 179.3(4) . . . . ?
F7 C36 C37 C38 179.0(4) . . . . ?
C35 C36 C37 C38 -1.2(7) . . . . ?
F8 C37 C38 F9 0.4(6) . . . . ?
C36 C37 C38 F9 -179.1(4) . . . . ?
F8 C37 C38 C39 -178.8(4) . . . . ?
C36 C37 C38 C39 1.7(6) . . . . ?
C35 C34 C39 F10 176.3(3) . . . . ?
B1 C34 C39 F10 -5.0(5) . . . . ?
C35 C34 C39 C38 -0.8(6) . . . . ?
B1 C34 C39 C38 177.8(4) . . . . ?
F9 C38 C39 F10 2.9(6) . . . . ?
C37 C38 C39 F10 -178.0(4) . . . . ?
F9 C38 C39 C34 -179.9(4) . . . . ?
C37 C38 C39 C34 -0.7(6) . . . . ?
C45 C40 C41 F11 -175.6(4) . . . . ?
B1 C40 C41 F11 -0.2(7) . . . . ?
C45 C40 C41 C42 2.5(6) . . . . ?
B1 C40 C41 C42 177.9(4) . . . . ?
F11 C41 C42 F12 -3.0(6) . . . . ?
C40 C41 C42 F12 178.8(4) . . . . ?
F11 C41 C42 C43 176.7(4) . . . . ?
C40 C41 C42 C43 -1.5(7) . . . . ?
F12 C42 C43 F13 -1.2(7) . . . . ?
C41 C42 C43 F13 179.1(4) . . . . ?
F12 C42 C43 C44 178.0(5) . . . . ?
C41 C42 C43 C44 -1.7(7) . . . . ?
F13 C43 C44 F14 1.3(8) . . . . ?
C42 C43 C44 F14 -177.9(5) . . . . ?
F13 C43 C44 C45 -177.2(5) . . . . ?
C42 C43 C44 C45 3.6(8) . . . . ?
F14 C44 C45 F15 -0.2(7) . . . . ?
C43 C44 C45 F15 178.4(5) . . . . ?
F14 C44 C45 C40 178.9(5) . . . . ?
C43 C44 C45 C40 -2.6(8) . . . . ?
C41 C40 C45 F15 178.6(4) . . . . ?
B1 C40 C45 F15 2.8(6) . . . . ?
C41 C40 C45 C44 -0.4(7) . . . . ?
B1 C40 C45 C44 -176.3(5) . . . . ?
C48 N4 C46 N3 0.1(5) . . . . ?
C61 N4 C46 N3 176.6(4) . . . . ?
C48 N4 C46 P1 179.7(4) . . . . ?
C61 N4 C46 P1 -3.8(7) . . . . ?
C47 N3 C46 N4 -0.4(5) . . . . ?
C49 N3 C46 N4 -172.8(4) . . . . ?
C47 N3 C46 P1 180.0(3) . . . . ?
C49 N3 C46 P1 7.5(6) . . . . ?
As1 P1 C46 N4 -6.2(5) . . . . ?
As1 P1 C46 N3 173.3(3) . . . . ?
C46 N3 C47 C48 0.6(5) . . . . ?
C49 N3 C47 C48 173.2(4) . . . . ?
N3 C47 C48 N4 -0.5(5) . . . . ?
C46 N4 C48 C47 0.2(5) . . . . ?
C61 N4 C48 C47 -176.4(4) . . . . ?
C46 N3 C49 C54 -90.2(5) . . . . ?
C47 N3 C49 C54 98.3(5) . . . . ?
C46 N3 C49 C50 90.7(6) . . . . ?
C47 N3 C49 C50 -80.8(5) . . . . ?
C54 C49 C50 C51 -0.7(7) . . . . ?
N3 C49 C50 C51 178.4(4) . . . . ?
C54 C49 C50 C55 179.0(5) . . . . ?
N3 C49 C50 C55 -2.0(7) . . . . ?
C49 C50 C51 C52 -0.6(7) . . . . ?
C55 C50 C51 C52 179.7(5) . . . . ?
C50 C51 C52 C53 0.7(8) . . . . ?
C51 C52 C53 C54 0.5(8) . . . . ?
C50 C49 C54 C53 1.8(7) . . . . ?
N3 C49 C54 C53 -177.3(4) . . . . ?
C50 C49 C54 C58 179.2(5) . . . . ?
N3 C49 C54 C58 0.2(7) . . . . ?
C52 C53 C54 C49 -1.6(7) . . . . ?
C52 C53 C54 C58 -179.1(5) . . . . ?
C51 C50 C55 C57 -58.7(6) . . . . ?
C49 C50 C55 C57 121.7(5) . . . . ?
C51 C50 C55 C56 66.1(6) . . . . ?
C49 C50 C55 C56 -113.6(5) . . . . ?
C49 C54 C58 C60 -101.3(7) . . . . ?
C53 C54 C58 C60 76.0(7) . . . . ?
C49 C54 C58 C59 135.2(6) . . . . ?
C53 C54 C58 C59 -47.5(7) . . . . ?
C46 N4 C61 C66 94.3(5) . . . . ?
C48 N4 C61 C66 -89.6(5) . . . . ?
C46 N4 C61 C62 -86.8(5) . . . . ?
C48 N4 C61 C62 89.3(5) . . . . ?
C66 C61 C62 C63 -1.9(7) . . . . ?
N4 C61 C62 C63 179.3(4) . . . . ?
C66 C61 C62 C67 177.0(5) . . . . ?
N4 C61 C62 C67 -1.8(6) . . . . ?
C61 C62 C63 C64 1.9(7) . . . . ?
C67 C62 C63 C64 -177.0(5) . . . . ?
C62 C63 C64 C65 -0.7(8) . . . . ?
C63 C64 C65 C66 -0.6(7) . . . . ?
C62 C61 C66 C65 0.6(7) . . . . ?
N4 C61 C66 C65 179.4(4) . . . . ?
C62 C61 C66 C70 -178.4(4) . . . . ?
N4 C61 C66 C70 0.4(6) . . . . ?
C64 C65 C66 C61 0.7(7) . . . . ?
C64 C65 C66 C70 179.7(4) . . . . ?
C63 C62 C67 C69 56.5(7) . . . . ?
C61 C62 C67 C69 -122.4(5) . . . . ?
C63 C62 C67 C68 -67.7(7) . . . . ?
C61 C62 C67 C68 113.5(6) . . . . ?
C61 C66 C70 C71 -138.9(5) . . . . ?
C65 C66 C70 C71 42.1(6) . . . . ?
C61 C66 C70 C72 96.7(6) . . . . ?
C65 C66 C70 C72 -82.3(7) . . . . ?
C3 C2 B1 C28 156.1(3) . . . . ?
N1 C2 B1 C28 -26.5(6) . . . . ?
C3 C2 B1 C34 -82.7(4) . . . . ?
N1 C2 B1 C34 94.7(5) . . . . ?
C3 C2 B1 C40 34.5(4) . . . . ?
N1 C2 B1 C40 -148.0(4) . . . . ?
C33 C28 B1 C2 -122.9(4) . . . . ?
C29 C28 B1 C2 67.9(5) . . . . ?
C33 C28 B1 C34 111.6(4) . . . . ?
C29 C28 B1 C34 -57.6(5) . . . . ?
C33 C28 B1 C40 -6.4(6) . . . . ?
C29 C28 B1 C40 -175.6(4) . . . . ?
C39 C34 B1 C2 179.4(3) . . . . ?
C35 C34 B1 C2 -2.2(5) . . . . ?
C39 C34 B1 C28 -51.6(4) . . . . ?
C35 C34 B1 C28 126.8(4) . . . . ?
C39 C34 B1 C40 67.3(4) . . . . ?
C35 C34 B1 C40 -114.3(4) . . . . ?
C41 C40 B1 C2 -112.3(4) . . . . ?
C45 C40 B1 C2 62.9(4) . . . . ?
C41 C40 B1 C28 121.4(4) . . . . ?
C45 C40 B1 C28 -63.5(5) . . . . ?
C41 C40 B1 C34 6.9(6) . . . . ?
C45 C40 B1 C34 -178.0(4) . . . . ?
C106 C101 C102 C103 4.0(17) . . . . ?
Cl1 C101 C102 C103 -173.0(11) . . . . ?
C101 C102 C103 C104 -11(2) . . . . ?
C102 C103 C104 C105 8(3) . . . . ?
C103 C104 C105 C106 2(3) . . . . ?
C102 C101 C106 C105 6(2) . . . . ?
Cl1 C101 C106 C105 -176.9(15) . . . . ?
C104 C105 C106 C101 -10(3) . . . . ?

_refine_diff_density_max         1.391
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_ph09ph
_database_code_depnum_ccdc_archive 'CCDC 1942670'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H71 As B Cl F15 N4 P, 0.5(C6 H6)'
_chemical_formula_sum            'C75 H74 As B Cl F15 N4 P'
_chemical_formula_weight         1468.53

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.5035(8)
_cell_length_b                   14.3960(8)
_cell_length_c                   19.4613(8)
_cell_angle_alpha                99.868(4)
_cell_angle_beta                 93.997(4)
_cell_angle_gamma                108.674(5)
_cell_volume                     3499.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12579
_cell_measurement_theta_min      3.4630
_cell_measurement_theta_max      74.5020

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             1514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    1.966
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            82893
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.311
_diffrn_reflns_theta_max         76.706
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14545
_reflns_number_gt                10106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
;
 SHELXT-2014/7 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst. (2008), A64, 112-122)'
;
_computing_molecular_graphics    ?
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;


_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Not-disordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond.

 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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+2.0634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14545
_refine_ls_number_parameters     899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4026(3) 0.6250(2) 0.73489(15) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.5250(3) 0.7565(2) 0.70298(16) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.5295(3) 0.6679(2) 0.66802(17) 0.0266(6) Uani 1 1 d . . . . .
H3 H 0.5767 0.6615 0.6350 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3885(3) 0.7907(2) 0.78092(17) 0.0276(7) Uani 1 1 d . . . . .
C5 C 0.4246(3) 0.8421(3) 0.85145(17) 0.0327(8) Uani 1 1 d . . . . .
C6 C 0.3728(4) 0.9069(3) 0.8793(2) 0.0448(10) Uani 1 1 d . . . . .
H6 H 0.3964 0.9446 0.9260 0.054 Uiso 1 1 calc R U . . .
C7 C 0.2887(4) 0.9181(3) 0.8415(2) 0.0503(11) Uani 1 1 d . . . . .
H7 H 0.2567 0.9644 0.8617 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2510(4) 0.8619(3) 0.7741(2) 0.0402(9) Uani 1 1 d . . . . .
H8 H 0.1904 0.8671 0.7494 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3003(3) 0.7980(3) 0.74187(18) 0.0314(7) Uani 1 1 d . . . . .
C10 C 0.5066(3) 0.8249(3) 0.90009(17) 0.0339(8) Uani 1 1 d . . . . .
H10 H 0.5346 0.7754 0.8729 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4556(4) 0.7816(3) 0.96105(19) 0.0406(9) Uani 1 1 d . . . . .
H11A H 0.4331 0.8317 0.9904 0.061 Uiso 1 1 calc R U . . .
H11B H 0.5069 0.7640 0.9896 0.061 Uiso 1 1 calc R U . . .
H11C H 0.3942 0.7216 0.9420 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5990(4) 0.9212(3) 0.93126(19) 0.0444(10) Uani 1 1 d . . . . .
H12A H 0.6356 0.9474 0.8933 0.067 Uiso 1 1 calc R U . . .
H12B H 0.6482 0.9068 0.9638 0.067 Uiso 1 1 calc R U . . .
H12C H 0.5723 0.9712 0.9567 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2560(3) 0.7389(3) 0.66788(19) 0.0315(7) Uani 1 1 d . . . . .
H13 H 0.3104 0.7121 0.6484 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2293(3) 0.8022(3) 0.6183(2) 0.0397(8) Uani 1 1 d . . . . .
H14A H 0.1683 0.8202 0.6319 0.060 Uiso 1 1 calc R U . . .
H14B H 0.2126 0.7635 0.5698 0.060 Uiso 1 1 calc R U . . .
H14C H 0.2899 0.8632 0.6214 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1567(3) 0.6494(3) 0.6686(2) 0.0425(9) Uani 1 1 d . . . . .
H15A H 0.1751 0.6040 0.6952 0.064 Uiso 1 1 calc R U . . .
H15B H 0.1276 0.6136 0.6201 0.064 Uiso 1 1 calc R U . . .
H15C H 0.1042 0.6736 0.6907 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4363(3) 0.4852(3) 0.65413(18) 0.0321(7) Uani 1 1 d . . . . .
C17 C 0.3612(3) 0.4443(3) 0.59405(19) 0.0356(8) Uani 1 1 d . . . . .
C18 C 0.3390(4) 0.3438(3) 0.5643(2) 0.0504(11) Uani 1 1 d . . . . .
H18 H 0.2879 0.3131 0.5238 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3905(5) 0.2888(4) 0.5932(3) 0.0613(14) Uani 1 1 d . . . . .
H19 H 0.3714 0.2192 0.5738 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4685(5) 0.3309(4) 0.6491(3) 0.0598(14) Uani 1 1 d . . . . .
H20 H 0.5048 0.2912 0.6664 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4960(4) 0.4336(3) 0.6817(2) 0.0419(9) Uani 1 1 d . . . . .
C22 C 0.3088(3) 0.5058(3) 0.55837(19) 0.0391(8) Uani 1 1 d . . . . .
H22 H 0.3171 0.5686 0.5930 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1906(4) 0.4507(4) 0.5346(2) 0.0582(12) Uani 1 1 d . . . . .
H23A H 0.1808 0.3925 0.4970 0.087 Uiso 1 1 calc R U . . .
H23B H 0.1590 0.4960 0.5170 0.087 Uiso 1 1 calc R U . . .
H23C H 0.1565 0.4283 0.5745 0.087 Uiso 1 1 calc R U . . .
C24 C 0.3644(4) 0.5353(4) 0.4953(2) 0.0514(11) Uani 1 1 d . . . . .
H24A H 0.4385 0.5757 0.5117 0.077 Uiso 1 1 calc R U . . .
H24B H 0.3299 0.5744 0.4723 0.077 Uiso 1 1 calc R U . . .
H24C H 0.3604 0.4747 0.4618 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5891(4) 0.4840(4) 0.7382(2) 0.0489(11) Uani 1 1 d . . . . .
H25 H 0.5794 0.5452 0.7655 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6909(4) 0.5173(4) 0.7047(2) 0.0513(11) Uani 1 1 d . . . . .
H26A H 0.6978 0.4596 0.6731 0.077 Uiso 1 1 calc R U . . .
H26B H 0.7516 0.5453 0.7417 0.077 Uiso 1 1 calc R U . . .
H26C H 0.6883 0.5684 0.6779 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6017(5) 0.4180(5) 0.7900(3) 0.0760(19) Uani 1 1 d . . . . .
H27A H 0.5351 0.3920 0.8088 0.114 Uiso 1 1 calc R U . . .
H27B H 0.6574 0.4579 0.8287 0.114 Uiso 1 1 calc R U . . .
H27C H 0.6206 0.3620 0.7655 0.114 Uiso 1 1 calc R U . . .
C28 C 0.6223(3) 0.9655(3) 0.74726(17) 0.0295(7) Uani 1 1 d . . . . .
C29 C 0.5373(3) 0.9991(3) 0.74129(17) 0.0307(7) Uani 1 1 d . . . . .
C30 C 0.5328(3) 1.0874(3) 0.7810(2) 0.0358(8) Uani 1 1 d . . . . .
C31 C 0.6178(3) 1.1466(3) 0.8300(2) 0.0381(8) Uani 1 1 d . . . . .
C32 C 0.7057(3) 1.1195(3) 0.83661(19) 0.0356(8) Uani 1 1 d . . . . .
C33 C 0.7075(3) 1.0314(3) 0.79487(18) 0.0312(7) Uani 1 1 d . . . . .
C34 C 0.6018(3) 0.8864(2) 0.61416(17) 0.0273(7) Uani 1 1 d . . . . .
C35 C 0.6804(3) 0.9659(3) 0.59630(18) 0.0330(7) Uani 1 1 d . . . . .
C36 C 0.6754(3) 0.9948(3) 0.5324(2) 0.0361(8) Uani 1 1 d . . . . .
C37 C 0.5878(3) 0.9454(3) 0.48314(18) 0.0355(8) Uani 1 1 d . . . . .
C38 C 0.5077(3) 0.8685(3) 0.49832(18) 0.0325(7) Uani 1 1 d . . . . .
C39 C 0.5161(3) 0.8409(3) 0.56275(17) 0.0285(7) Uani 1 1 d . . . . .
C40 C 0.7247(3) 0.8302(3) 0.70565(18) 0.0300(7) Uani 1 1 d . . . . .
C41 C 0.7888(3) 0.8111(3) 0.65689(18) 0.0318(7) Uani 1 1 d . . . . .
C42 C 0.8713(3) 0.7750(3) 0.6701(2) 0.0376(8) Uani 1 1 d . . . . .
C43 C 0.8916(3) 0.7548(4) 0.7350(2) 0.0432(9) Uani 1 1 d . . . . .
C44 C 0.8293(3) 0.7707(3) 0.7858(2) 0.0406(9) Uani 1 1 d . . . . .
C45 C 0.7503(3) 0.8071(3) 0.77028(19) 0.0341(8) Uani 1 1 d . . . . .
C46 C 0.1257(3) 0.3550(3) 0.77771(18) 0.0306(7) Uani 1 1 d . . . . .
C47 C -0.0265(3) 0.2334(3) 0.7873(2) 0.0426(9) Uani 1 1 d . . . . .
H47 H -0.0885 0.1760 0.7757 0.051 Uiso 1 1 calc R U . . .
C48 C 0.0112(4) 0.2935(3) 0.8515(2) 0.0467(10) Uani 1 1 d . . . . .
H48 H -0.0201 0.2864 0.8933 0.056 Uiso 1 1 calc R U . . .
C49 C 0.0343(3) 0.2298(3) 0.66768(18) 0.0309(7) Uani 1 1 d . . . . .
C50 C 0.0785(3) 0.1562(3) 0.6485(2) 0.0346(8) Uani 1 1 d . . . . .
C51 C 0.0729(3) 0.1194(3) 0.5767(2) 0.0431(9) Uani 1 1 d . . . . .
H51 H 0.1030 0.0695 0.5614 0.052 Uiso 1 1 calc R U . . .
C52 C 0.0241(4) 0.1548(3) 0.5280(2) 0.0454(10) Uani 1 1 d . . . . .
H52 H 0.0222 0.1300 0.4792 0.054 Uiso 1 1 calc R U . . .
C53 C -0.0219(3) 0.2260(3) 0.5488(2) 0.0408(9) Uani 1 1 d . . . . .
H53 H -0.0564 0.2483 0.5141 0.049 Uiso 1 1 calc R U . . .
C54 C -0.0190(3) 0.2658(3) 0.6197(2) 0.0343(7) Uani 1 1 d . . . . .
C55 C 0.1274(4) 0.1135(3) 0.7032(2) 0.0460(10) Uani 1 1 d . . . . .
H55 H 0.1420 0.1616 0.7493 0.055 Uiso 1 1 calc R U . . .
C56 C 0.2301(4) 0.1000(5) 0.6865(4) 0.0768(19) Uani 1 1 d . . . . .
H56A H 0.2187 0.0556 0.6403 0.115 Uiso 1 1 calc R U . . .
H56B H 0.2560 0.0703 0.7225 0.115 Uiso 1 1 calc R U . . .
H56C H 0.2823 0.1652 0.6859 0.115 Uiso 1 1 calc R U . . .
C57 C 0.0484(4) 0.0145(4) 0.7113(3) 0.0539(11) Uani 1 1 d . . . . .
H57A H 0.0382 -0.0362 0.6683 0.081 Uiso 1 1 calc R U . . .
H57B H -0.0191 0.0234 0.7193 0.081 Uiso 1 1 calc R U . . .
H57C H 0.0753 -0.0075 0.7514 0.081 Uiso 1 1 calc R U . . .
C58 C -0.0743(3) 0.3397(3) 0.6444(2) 0.0439(9) Uani 1 1 d . . . . .
H58 H -0.0328 0.3846 0.6893 0.053 Uiso 1 1 calc R U . . .
C59 C -0.1842(4) 0.2839(4) 0.6601(3) 0.0610(13) Uani 1 1 d . . . . .
H59A H -0.2265 0.2392 0.6168 0.092 Uiso 1 1 calc R U . . .
H59B H -0.2182 0.3323 0.6779 0.092 Uiso 1 1 calc R U . . .
H59C H -0.1786 0.2444 0.6955 0.092 Uiso 1 1 calc R U . . .
C60 C -0.0830(4) 0.4054(4) 0.5920(3) 0.0593(13) Uani 1 1 d . . . . .
H60A H -0.0135 0.4356 0.5779 0.089 Uiso 1 1 calc R U . . .
H60B H -0.1084 0.4584 0.6141 0.089 Uiso 1 1 calc R U . . .
H60C H -0.1326 0.3644 0.5505 0.089 Uiso 1 1 calc R U . . .
C61 C 0.1714(3) 0.4351(3) 0.90603(17) 0.0337(8) Uani 1 1 d . . . . .
C62 C 0.1622(3) 0.5298(3) 0.92661(18) 0.0360(8) Uani 1 1 d . . . . .
C63 C 0.2257(3) 0.5900(3) 0.98779(19) 0.0382(8) Uani 1 1 d . . . . .
H63 H 0.2216 0.6545 1.0041 0.046 Uiso 1 1 calc R U . . .
C64 C 0.2948(4) 0.5579(3) 1.02547(19) 0.0405(9) Uani 1 1 d . . . . .
H64 H 0.3385 0.6013 1.0665 0.049 Uiso 1 1 calc R U . . .
C65 C 0.3010(4) 0.4638(3) 1.00417(19) 0.0406(9) Uani 1 1 d . . . . .
H65 H 0.3487 0.4431 1.0308 0.049 Uiso 1 1 calc R U . . .
C66 C 0.2384(3) 0.3990(3) 0.94429(18) 0.0367(8) Uani 1 1 d . . . . .
C67 C 0.0859(3) 0.5652(3) 0.8853(2) 0.0433(9) Uani 1 1 d . . . . .
H67 H 0.0803 0.5338 0.8346 0.052 Uiso 1 1 calc R U . . .
C68 C -0.0257(4) 0.5287(5) 0.9071(3) 0.0617(13) Uani 1 1 d . . . . .
H68A H -0.0228 0.5562 0.9572 0.093 Uiso 1 1 calc R U . . .
H68B H -0.0519 0.4554 0.8987 0.093 Uiso 1 1 calc R U . . .
H68C H -0.0732 0.5515 0.8793 0.093 Uiso 1 1 calc R U . . .
C69 C 0.1226(4) 0.6776(4) 0.8910(2) 0.0504(11) Uani 1 1 d . . . . .
H69A H 0.1226 0.7106 0.9394 0.076 Uiso 1 1 calc R U . . .
H69B H 0.0748 0.6944 0.8589 0.076 Uiso 1 1 calc R U . . .
H69C H 0.1941 0.7004 0.8783 0.076 Uiso 1 1 calc R U . . .
C70 C 0.2440(4) 0.2946(3) 0.9221(2) 0.0447(10) Uani 1 1 d . . . . .
H70 H 0.1864 0.2574 0.8822 0.054 Uiso 1 1 calc R U . . .
C71 C 0.3484(5) 0.2980(4) 0.8958(3) 0.0628(14) Uani 1 1 d . . . . .
H71A H 0.3556 0.3289 0.8545 0.094 Uiso 1 1 calc R U . . .
H71B H 0.3502 0.2298 0.8830 0.094 Uiso 1 1 calc R U . . .
H71C H 0.4067 0.3377 0.9331 0.094 Uiso 1 1 calc R U . . .
C72 C 0.2250(5) 0.2368(4) 0.9819(3) 0.0646(15) Uani 1 1 d . . . . .
H72A H 0.2824 0.2697 1.0209 0.097 Uiso 1 1 calc R U . . .
H72B H 0.2228 0.1680 0.9648 0.097 Uiso 1 1 calc R U . . .
H72C H 0.1578 0.2358 0.9983 0.097 Uiso 1 1 calc R U . . .
C100 C 0.9318(6) 1.0430(6) 0.9763(5) 0.099(3) Uani 1 1 d . . . . .
H100 H 0.8834 1.0725 0.9602 0.118 Uiso 1 1 calc R U . . .
C101 C 0.9701(6) 0.9869(6) 0.9285(4) 0.096(2) Uani 1 1 d . . . . .
H101 H 0.9501 0.9787 0.8795 0.115 Uiso 1 1 calc R U . . .
C102 C 1.0377(6) 0.9425(6) 0.9523(4) 0.091(2) Uani 1 1 d . . . . .
H102 H 1.0637 0.9018 0.9198 0.109 Uiso 1 1 calc R U . . .
B1 B 0.6170(3) 0.8617(3) 0.69367(19) 0.0269(7) Uani 1 1 d . . . . .
N1 N 0.4436(2) 0.7278(2) 0.74453(13) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.4560(2) 0.5888(2) 0.68719(14) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.0432(3) 0.2723(2) 0.74162(15) 0.0335(6) Uani 1 1 d . . . . .
N4 N 0.1034(3) 0.3671(2) 0.84544(15) 0.0357(7) Uani 1 1 d . . . . .
F1 F 0.45309(17) 0.94595(15) 0.69318(10) 0.0331(4) Uani 1 1 d . . . . .
F2 F 0.4475(2) 1.11489(18) 0.77267(14) 0.0499(6) Uani 1 1 d . . . . .
F3 F 0.6148(2) 1.23113(18) 0.87042(13) 0.0518(6) Uani 1 1 d . . . . .
F4 F 0.78961(19) 1.17718(18) 0.88432(12) 0.0453(5) Uani 1 1 d . . . . .
F5 F 0.79935(17) 1.01301(17) 0.80465(11) 0.0380(5) Uani 1 1 d . . . . .
F6 F 0.77535(18) 0.82456(17) 0.59004(10) 0.0374(5) Uani 1 1 d . . . . .
F7 F 0.93025(19) 0.7584(2) 0.61996(12) 0.0467(6) Uani 1 1 d . . . . .
F8 F 0.9693(2) 0.7188(3) 0.74899(15) 0.0628(8) Uani 1 1 d . . . . .
F9 F 0.8462(2) 0.7482(2) 0.84919(12) 0.0547(7) Uani 1 1 d . . . . .
F10 F 0.69100(18) 0.81904(18) 0.82200(11) 0.0387(5) Uani 1 1 d . . . . .
F11 F 0.76811(18) 1.01712(17) 0.64280(11) 0.0398(5) Uani 1 1 d . . . . .
F12 F 0.7553(2) 1.06981(18) 0.51786(13) 0.0500(6) Uani 1 1 d . . . . .
F13 F 0.5820(2) 0.97063(19) 0.41987(12) 0.0471(6) Uani 1 1 d . . . . .
F14 F 0.42149(19) 0.82042(19) 0.45054(11) 0.0430(5) Uani 1 1 d . . . . .
F15 F 0.43264(16) 0.76390(16) 0.57185(10) 0.0343(4) Uani 1 1 d . . . . .
P1 P 0.23365(7) 0.40844(6) 0.73064(4) 0.02744(18) Uani 1 1 d . . . . .
Cl1 Cl 0.45108(7) 0.55562(7) 0.86938(4) 0.03567(19) Uani 1 1 d . . . . .
As1 As 0.30895(3) 0.56177(3) 0.80065(2) 0.02674(10) 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 N2 1.349(4) . ?
C1 N1 1.378(4) . ?
C1 As1 1.988(3) . ?
C2 C3 1.360(5) . ?
C2 N1 1.407(4) . ?
C2 B1 1.671(5) . ?
C3 N2 1.376(4) . ?
C4 C9 1.410(5) . ?
C4 C5 1.413(5) . ?
C4 N1 1.470(4) . ?
C5 C6 1.397(5) . ?
C5 C10 1.515(5) . ?
C6 C7 1.378(7) . ?
C7 C8 1.384(6) . ?
C8 C9 1.392(5) . ?
C9 C13 1.513(5) . ?
C10 C12 1.531(6) . ?
C10 C11 1.537(5) . ?
C13 C14 1.535(5) . ?
C13 C15 1.536(5) . ?
C16 C21 1.397(5) . ?
C16 C17 1.399(6) . ?
C16 N2 1.449(4) . ?
C17 C18 1.389(5) . ?
C17 C22 1.519(6) . ?
C18 C19 1.371(8) . ?
C19 C20 1.366(8) . ?
C20 C21 1.421(6) . ?
C21 C25 1.505(7) . ?
C22 C23 1.533(6) . ?
C22 C24 1.534(5) . ?
C25 C27 1.534(5) . ?
C25 C26 1.535(6) . ?
C28 C29 1.387(5) . ?
C28 C33 1.391(5) . ?
C28 B1 1.647(5) . ?
C29 F1 1.343(4) . ?
C29 C30 1.392(5) . ?
C30 F2 1.340(4) . ?
C30 C31 1.377(6) . ?
C31 F3 1.344(4) . ?
C31 C32 1.369(6) . ?
C32 F4 1.349(4) . ?
C32 C33 1.391(5) . ?
C33 F5 1.357(4) . ?
C34 C39 1.378(5) . ?
C34 C35 1.403(5) . ?
C34 B1 1.659(5) . ?
C35 F11 1.352(5) . ?
C35 C36 1.380(5) . ?
C36 F12 1.347(4) . ?
C36 C37 1.377(6) . ?
C37 F13 1.346(4) . ?
C37 C38 1.368(6) . ?
C38 F14 1.346(4) . ?
C38 C39 1.387(5) . ?
C39 F15 1.351(4) . ?
C40 C41 1.380(5) . ?
C40 C45 1.403(5) . ?
C40 B1 1.669(5) . ?
C41 F6 1.356(4) . ?
C41 C42 1.398(5) . ?
C42 F7 1.339(4) . ?
C42 C43 1.372(6) . ?
C43 F8 1.341(4) . ?
C43 C44 1.378(6) . ?
C44 F9 1.351(4) . ?
C44 C45 1.368(5) . ?
C45 F10 1.351(4) . ?
C46 N4 1.367(5) . ?
C46 N3 1.381(5) . ?
C46 P1 1.807(4) . ?
C47 C48 1.351(6) . ?
C47 N3 1.393(5) . ?
C48 N4 1.380(5) . ?
C49 C50 1.386(5) . ?
C49 C54 1.403(5) . ?
C49 N3 1.444(4) . ?
C50 C51 1.393(6) . ?
C50 C55 1.527(5) . ?
C51 C52 1.374(6) . ?
C52 C53 1.379(6) . ?
C53 C54 1.393(6) . ?
C54 C58 1.518(5) . ?
C55 C56 1.510(7) . ?
C55 C57 1.523(6) . ?
C58 C59 1.524(7) . ?
C58 C60 1.527(6) . ?
C61 C62 1.401(5) . ?
C61 C66 1.408(5) . ?
C61 N4 1.438(5) . ?
C62 C63 1.390(6) . ?
C62 C67 1.526(5) . ?
C63 C64 1.386(6) . ?
C64 C65 1.377(6) . ?
C65 C66 1.389(6) . ?
C66 C70 1.518(6) . ?
C67 C69 1.514(6) . ?
C67 C68 1.544(6) . ?
C70 C71 1.523(7) . ?
C70 C72 1.533(5) . ?
C100 C101 1.364(12) . ?
C100 C102 1.382(11) 2_777 ?
C101 C102 1.368(10) . ?
C102 C100 1.382(11) 2_777 ?
P1 As1 2.2587(9) . ?
Cl1 As1 2.2961(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
N2 C1 N1 106.2(3) . . ?
N2 C1 As1 132.2(2) . . ?
N1 C1 As1 120.1(2) . . ?
C3 C2 N1 103.8(3) . . ?
C3 C2 B1 117.8(3) . . ?
N1 C2 B1 138.0(3) . . ?
C2 C3 N2 110.5(3) . . ?
C9 C4 C5 122.4(3) . . ?
C9 C4 N1 116.9(3) . . ?
C5 C4 N1 120.7(3) . . ?
C6 C5 C4 116.3(4) . . ?
C6 C5 C10 118.3(3) . . ?
C4 C5 C10 125.1(3) . . ?
C7 C6 C5 122.4(4) . . ?
C6 C7 C8 119.8(4) . . ?
C7 C8 C9 121.1(4) . . ?
C8 C9 C4 117.7(3) . . ?
C8 C9 C13 118.8(3) . . ?
C4 C9 C13 123.5(3) . . ?
C5 C10 C12 112.6(3) . . ?
C5 C10 C11 109.7(3) . . ?
C12 C10 C11 108.3(3) . . ?
C9 C13 C14 113.2(3) . . ?
C9 C13 C15 110.6(3) . . ?
C14 C13 C15 108.9(3) . . ?
C21 C16 C17 123.8(4) . . ?
C21 C16 N2 118.7(4) . . ?
C17 C16 N2 117.4(3) . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 C22 119.4(4) . . ?
C16 C17 C22 123.2(3) . . ?
C19 C18 C17 120.3(5) . . ?
C20 C19 C18 122.0(4) . . ?
C19 C20 C21 120.7(4) . . ?
C16 C21 C20 115.6(4) . . ?
C16 C21 C25 122.9(4) . . ?
C20 C21 C25 121.4(4) . . ?
C17 C22 C23 112.7(4) . . ?
C17 C22 C24 109.9(3) . . ?
C23 C22 C24 110.0(4) . . ?
C21 C25 C27 113.7(5) . . ?
C21 C25 C26 110.0(3) . . ?
C27 C25 C26 109.0(4) . . ?
C29 C28 C33 113.6(3) . . ?
C29 C28 B1 118.4(3) . . ?
C33 C28 B1 127.7(3) . . ?
F1 C29 C28 119.5(3) . . ?
F1 C29 C30 115.9(3) . . ?
C28 C29 C30 124.5(4) . . ?
F2 C30 C31 119.9(3) . . ?
F2 C30 C29 121.3(4) . . ?
C31 C30 C29 118.8(4) . . ?
F3 C31 C32 120.3(4) . . ?
F3 C31 C30 120.2(4) . . ?
C32 C31 C30 119.5(3) . . ?
F4 C32 C31 120.0(3) . . ?
F4 C32 C33 120.3(4) . . ?
C31 C32 C33 119.7(4) . . ?
F5 C33 C28 121.6(3) . . ?
F5 C33 C32 114.8(3) . . ?
C28 C33 C32 123.7(3) . . ?
C39 C34 C35 113.8(3) . . ?
C39 C34 B1 127.4(3) . . ?
C35 C34 B1 118.6(3) . . ?
F11 C35 C36 116.8(3) . . ?
F11 C35 C34 119.3(3) . . ?
C36 C35 C34 123.9(4) . . ?
F12 C36 C37 120.0(3) . . ?
F12 C36 C35 120.8(4) . . ?
C37 C36 C35 119.2(4) . . ?
F13 C37 C38 120.2(4) . . ?
F13 C37 C36 120.4(4) . . ?
C38 C37 C36 119.4(3) . . ?
F14 C38 C37 119.7(3) . . ?
F14 C38 C39 120.6(3) . . ?
C37 C38 C39 119.7(4) . . ?
F15 C39 C34 121.4(3) . . ?
F15 C39 C38 114.6(3) . . ?
C34 C39 C38 124.0(3) . . ?
C41 C40 C45 112.1(3) . . ?
C41 C40 B1 128.6(3) . . ?
C45 C40 B1 118.8(3) . . ?
F6 C41 C40 121.9(3) . . ?
F6 C41 C42 113.6(3) . . ?
C40 C41 C42 124.5(3) . . ?
F7 C42 C43 119.3(3) . . ?
F7 C42 C41 120.9(3) . . ?
C43 C42 C41 119.8(3) . . ?
F8 C43 C42 121.2(4) . . ?
F8 C43 C44 120.2(4) . . ?
C42 C43 C44 118.6(3) . . ?
F9 C44 C45 121.5(3) . . ?
F9 C44 C43 119.3(3) . . ?
C45 C44 C43 119.2(3) . . ?
F10 C45 C44 116.0(3) . . ?
F10 C45 C40 118.2(3) . . ?
C44 C45 C40 125.8(3) . . ?
N4 C46 N3 104.5(3) . . ?
N4 C46 P1 137.4(3) . . ?
N3 C46 P1 117.7(3) . . ?
C48 C47 N3 106.6(3) . . ?
C47 C48 N4 107.9(3) . . ?
C50 C49 C54 124.1(3) . . ?
C50 C49 N3 118.2(3) . . ?
C54 C49 N3 117.7(3) . . ?
C49 C50 C51 117.2(3) . . ?
C49 C50 C55 121.8(4) . . ?
C51 C50 C55 121.0(4) . . ?
C52 C51 C50 120.6(4) . . ?
C51 C52 C53 120.9(4) . . ?
C52 C53 C54 121.4(4) . . ?
C53 C54 C49 115.9(3) . . ?
C53 C54 C58 122.6(4) . . ?
C49 C54 C58 121.5(3) . . ?
C56 C55 C57 110.3(4) . . ?
C56 C55 C50 113.4(4) . . ?
C57 C55 C50 109.6(4) . . ?
C54 C58 C59 110.0(4) . . ?
C54 C58 C60 113.6(4) . . ?
C59 C58 C60 109.3(4) . . ?
C62 C61 C66 123.7(4) . . ?
C62 C61 N4 118.8(3) . . ?
C66 C61 N4 117.3(3) . . ?
C63 C62 C61 116.2(4) . . ?
C63 C62 C67 121.4(4) . . ?
C61 C62 C67 122.4(4) . . ?
C64 C63 C62 121.5(4) . . ?
C65 C64 C63 120.8(4) . . ?
C64 C65 C66 120.8(4) . . ?
C65 C66 C61 116.9(4) . . ?
C65 C66 C70 120.5(4) . . ?
C61 C66 C70 122.6(4) . . ?
C69 C67 C62 113.6(4) . . ?
C69 C67 C68 109.9(4) . . ?
C62 C67 C68 111.2(3) . . ?
C66 C70 C71 111.5(4) . . ?
C66 C70 C72 111.4(4) . . ?
C71 C70 C72 110.7(4) . . ?
C101 C100 C102 121.1(7) . 2_777 ?
C100 C101 C102 119.0(7) . . ?
C101 C102 C100 119.9(8) . 2_777 ?
C28 B1 C34 103.8(3) . . ?
C28 B1 C40 113.6(3) . . ?
C34 B1 C40 110.9(3) . . ?
C28 B1 C2 116.3(3) . . ?
C34 B1 C2 112.6(3) . . ?
C40 B1 C2 99.8(2) . . ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C4 120.5(3) . . ?
C2 N1 C4 127.5(3) . . ?
C1 N2 C3 108.9(3) . . ?
C1 N2 C16 128.0(3) . . ?
C3 N2 C16 122.9(3) . . ?
C46 N3 C47 110.3(3) . . ?
C46 N3 C49 124.3(3) . . ?
C47 N3 C49 125.3(3) . . ?
C46 N4 C48 110.6(3) . . ?
C46 N4 C61 126.8(3) . . ?
C48 N4 C61 121.9(3) . . ?
C46 P1 As1 100.51(12) . . ?
C1 As1 P1 97.71(10) . . ?
C1 As1 Cl1 90.78(9) . . ?
P1 As1 Cl1 106.68(4) . . ?

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
N1 C2 C3 N2 -0.6(4) . . . . ?
B1 C2 C3 N2 173.4(3) . . . . ?
C9 C4 C5 C6 -4.5(5) . . . . ?
N1 C4 C5 C6 174.5(3) . . . . ?
C9 C4 C5 C10 169.4(3) . . . . ?
N1 C4 C5 C10 -11.6(5) . . . . ?
C4 C5 C6 C7 2.2(6) . . . . ?
C10 C5 C6 C7 -172.2(4) . . . . ?
C5 C6 C7 C8 1.8(7) . . . . ?
C6 C7 C8 C9 -3.7(7) . . . . ?
C7 C8 C9 C4 1.5(6) . . . . ?
C7 C8 C9 C13 -179.6(4) . . . . ?
C5 C4 C9 C8 2.8(5) . . . . ?
N1 C4 C9 C8 -176.2(3) . . . . ?
C5 C4 C9 C13 -176.1(3) . . . . ?
N1 C4 C9 C13 4.9(5) . . . . ?
C6 C5 C10 C12 -61.3(4) . . . . ?
C4 C5 C10 C12 124.8(4) . . . . ?
C6 C5 C10 C11 59.4(5) . . . . ?
C4 C5 C10 C11 -114.5(4) . . . . ?
C8 C9 C13 C14 45.6(5) . . . . ?
C4 C9 C13 C14 -135.6(4) . . . . ?
C8 C9 C13 C15 -77.0(4) . . . . ?
C4 C9 C13 C15 101.9(4) . . . . ?
C21 C16 C17 C18 5.9(5) . . . . ?
N2 C16 C17 C18 -177.1(3) . . . . ?
C21 C16 C17 C22 -170.6(3) . . . . ?
N2 C16 C17 C22 6.4(5) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C22 C17 C18 C19 175.8(4) . . . . ?
C17 C18 C19 C20 -3.6(7) . . . . ?
C18 C19 C20 C21 3.0(7) . . . . ?
C17 C16 C21 C20 -6.3(6) . . . . ?
N2 C16 C21 C20 176.7(3) . . . . ?
C17 C16 C21 C25 168.8(4) . . . . ?
N2 C16 C21 C25 -8.1(5) . . . . ?
C19 C20 C21 C16 1.8(6) . . . . ?
C19 C20 C21 C25 -173.4(4) . . . . ?
C18 C17 C22 C23 44.8(5) . . . . ?
C16 C17 C22 C23 -138.8(4) . . . . ?
C18 C17 C22 C24 -78.2(5) . . . . ?
C16 C17 C22 C24 98.1(4) . . . . ?
C16 C21 C25 C27 145.3(4) . . . . ?
C20 C21 C25 C27 -39.8(5) . . . . ?
C16 C21 C25 C26 -92.2(4) . . . . ?
C20 C21 C25 C26 82.8(5) . . . . ?
C33 C28 C29 F1 175.0(3) . . . . ?
B1 C28 C29 F1 0.9(5) . . . . ?
C33 C28 C29 C30 -3.2(5) . . . . ?
B1 C28 C29 C30 -177.2(3) . . . . ?
F1 C29 C30 F2 2.2(5) . . . . ?
C28 C29 C30 F2 -179.6(3) . . . . ?
F1 C29 C30 C31 -178.4(3) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
F2 C30 C31 F3 1.2(6) . . . . ?
C29 C30 C31 F3 -178.3(3) . . . . ?
F2 C30 C31 C32 -178.1(3) . . . . ?
C29 C30 C31 C32 2.5(6) . . . . ?
F3 C31 C32 F4 0.6(5) . . . . ?
C30 C31 C32 F4 179.8(3) . . . . ?
F3 C31 C32 C33 179.5(3) . . . . ?
C30 C31 C32 C33 -1.3(6) . . . . ?
C29 C28 C33 F5 -176.6(3) . . . . ?
B1 C28 C33 F5 -3.2(5) . . . . ?
C29 C28 C33 C32 4.5(5) . . . . ?
B1 C28 C33 C32 177.8(3) . . . . ?
F4 C32 C33 F5 -2.5(5) . . . . ?
C31 C32 C33 F5 178.6(3) . . . . ?
F4 C32 C33 C28 176.5(3) . . . . ?
C31 C32 C33 C28 -2.4(5) . . . . ?
C39 C34 C35 F11 179.4(3) . . . . ?
B1 C34 C35 F11 3.0(5) . . . . ?
C39 C34 C35 C36 -2.2(5) . . . . ?
B1 C34 C35 C36 -178.6(3) . . . . ?
F11 C35 C36 F12 0.6(5) . . . . ?
C34 C35 C36 F12 -177.8(3) . . . . ?
F11 C35 C36 C37 -179.8(3) . . . . ?
C34 C35 C36 C37 1.7(6) . . . . ?
F12 C36 C37 F13 1.0(5) . . . . ?
C35 C36 C37 F13 -178.6(3) . . . . ?
F12 C36 C37 C38 179.3(3) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
F13 C37 C38 F14 -2.1(5) . . . . ?
C36 C37 C38 F14 179.5(3) . . . . ?
F13 C37 C38 C39 177.8(3) . . . . ?
C36 C37 C38 C39 -0.5(5) . . . . ?
C35 C34 C39 F15 -179.1(3) . . . . ?
B1 C34 C39 F15 -3.1(5) . . . . ?
C35 C34 C39 C38 1.4(5) . . . . ?
B1 C34 C39 C38 177.4(3) . . . . ?
F14 C38 C39 F15 0.3(5) . . . . ?
C37 C38 C39 F15 -179.7(3) . . . . ?
F14 C38 C39 C34 179.8(3) . . . . ?
C37 C38 C39 C34 -0.1(5) . . . . ?
C45 C40 C41 F6 177.5(3) . . . . ?
B1 C40 C41 F6 5.8(6) . . . . ?
C45 C40 C41 C42 -1.3(6) . . . . ?
B1 C40 C41 C42 -173.0(4) . . . . ?
F6 C41 C42 F7 1.2(6) . . . . ?
C40 C41 C42 F7 -179.9(4) . . . . ?
F6 C41 C42 C43 -177.9(4) . . . . ?
C40 C41 C42 C43 1.0(7) . . . . ?
F7 C42 C43 F8 0.0(7) . . . . ?
C41 C42 C43 F8 179.1(4) . . . . ?
F7 C42 C43 C44 -179.0(4) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
F8 C43 C44 F9 -1.1(7) . . . . ?
C42 C43 C44 F9 177.9(4) . . . . ?
F8 C43 C44 C45 -179.8(4) . . . . ?
C42 C43 C44 C45 -0.8(7) . . . . ?
F9 C44 C45 F10 0.0(6) . . . . ?
C43 C44 C45 F10 178.7(4) . . . . ?
F9 C44 C45 C40 -178.3(4) . . . . ?
C43 C44 C45 C40 0.5(7) . . . . ?
C41 C40 C45 F10 -177.7(3) . . . . ?
B1 C40 C45 F10 -5.1(5) . . . . ?
C41 C40 C45 C44 0.6(6) . . . . ?
B1 C40 C45 C44 173.1(4) . . . . ?
N3 C47 C48 N4 -0.9(5) . . . . ?
C54 C49 C50 C51 2.8(6) . . . . ?
N3 C49 C50 C51 -177.3(3) . . . . ?
C54 C49 C50 C55 -174.7(4) . . . . ?
N3 C49 C50 C55 5.2(6) . . . . ?
C49 C50 C51 C52 -0.7(6) . . . . ?
C55 C50 C51 C52 176.8(4) . . . . ?
C50 C51 C52 C53 -1.2(7) . . . . ?
C51 C52 C53 C54 1.3(7) . . . . ?
C52 C53 C54 C49 0.6(6) . . . . ?
C52 C53 C54 C58 -176.4(4) . . . . ?
C50 C49 C54 C53 -2.8(6) . . . . ?
N3 C49 C54 C53 177.4(3) . . . . ?
C50 C49 C54 C58 174.4(4) . . . . ?
N3 C49 C54 C58 -5.5(5) . . . . ?
C49 C50 C55 C56 -137.5(5) . . . . ?
C51 C50 C55 C56 45.1(6) . . . . ?
C49 C50 C55 C57 98.7(5) . . . . ?
C51 C50 C55 C57 -78.7(5) . . . . ?
C53 C54 C58 C59 93.2(5) . . . . ?
C49 C54 C58 C59 -83.7(5) . . . . ?
C53 C54 C58 C60 -29.6(6) . . . . ?
C49 C54 C58 C60 153.5(4) . . . . ?
C66 C61 C62 C63 1.4(5) . . . . ?
N4 C61 C62 C63 176.5(3) . . . . ?
C66 C61 C62 C67 -177.8(3) . . . . ?
N4 C61 C62 C67 -2.6(5) . . . . ?
C61 C62 C63 C64 0.7(5) . . . . ?
C67 C62 C63 C64 179.8(3) . . . . ?
C62 C63 C64 C65 -1.5(6) . . . . ?
C63 C64 C65 C66 0.2(6) . . . . ?
C64 C65 C66 C61 1.7(6) . . . . ?
C64 C65 C66 C70 -178.6(4) . . . . ?
C62 C61 C66 C65 -2.6(6) . . . . ?
N4 C61 C66 C65 -177.7(3) . . . . ?
C62 C61 C66 C70 177.8(4) . . . . ?
N4 C61 C66 C70 2.6(5) . . . . ?
C63 C62 C67 C69 30.3(5) . . . . ?
C61 C62 C67 C69 -150.6(4) . . . . ?
C63 C62 C67 C68 -94.4(5) . . . . ?
C61 C62 C67 C68 84.7(5) . . . . ?
C65 C66 C70 C71 -69.7(5) . . . . ?
C61 C66 C70 C71 110.0(5) . . . . ?
C65 C66 C70 C72 54.5(6) . . . . ?
C61 C66 C70 C72 -125.8(5) . . . . ?
C102 C100 C101 C102 1.6(14) 2_777 . . . ?
C100 C101 C102 C100 -1.6(14) . . . 2_777 ?
C29 C28 B1 C34 58.7(4) . . . . ?
C33 C28 B1 C34 -114.3(4) . . . . ?
C29 C28 B1 C40 179.3(3) . . . . ?
C33 C28 B1 C40 6.3(5) . . . . ?
C29 C28 B1 C2 -65.6(4) . . . . ?
C33 C28 B1 C2 121.4(4) . . . . ?
C39 C34 B1 C28 -115.1(4) . . . . ?
C35 C34 B1 C28 60.7(4) . . . . ?
C39 C34 B1 C40 122.5(4) . . . . ?
C35 C34 B1 C40 -61.7(4) . . . . ?
C39 C34 B1 C2 11.5(5) . . . . ?
C35 C34 B1 C2 -172.6(3) . . . . ?
C41 C40 B1 C28 -125.5(4) . . . . ?
C45 C40 B1 C28 63.3(4) . . . . ?
C41 C40 B1 C34 -9.0(5) . . . . ?
C45 C40 B1 C34 179.8(3) . . . . ?
C41 C40 B1 C2 109.9(4) . . . . ?
C45 C40 B1 C2 -61.3(4) . . . . ?
C3 C2 B1 C28 -169.4(3) . . . . ?
N1 C2 B1 C28 1.9(5) . . . . ?
C3 C2 B1 C34 71.0(4) . . . . ?
N1 C2 B1 C34 -117.8(4) . . . . ?
C3 C2 B1 C40 -46.7(4) . . . . ?
N1 C2 B1 C40 124.5(4) . . . . ?
N2 C1 N1 C2 -0.9(3) . . . . ?
As1 C1 N1 C2 166.8(2) . . . . ?
N2 C1 N1 C4 166.3(3) . . . . ?
As1 C1 N1 C4 -26.0(4) . . . . ?
C3 C2 N1 C1 0.9(3) . . . . ?
B1 C2 N1 C1 -171.1(3) . . . . ?
C3 C2 N1 C4 -165.2(3) . . . . ?
B1 C2 N1 C4 22.8(6) . . . . ?
C9 C4 N1 C1 -77.9(4) . . . . ?
C5 C4 N1 C1 103.0(4) . . . . ?
C9 C4 N1 C2 87.0(4) . . . . ?
C5 C4 N1 C2 -92.1(4) . . . . ?
N1 C1 N2 C3 0.5(3) . . . . ?
As1 C1 N2 C3 -165.0(3) . . . . ?
N1 C1 N2 C16 -173.6(3) . . . . ?
As1 C1 N2 C16 20.8(5) . . . . ?
C2 C3 N2 C1 0.1(4) . . . . ?
C2 C3 N2 C16 174.6(3) . . . . ?
C21 C16 N2 C1 -97.7(4) . . . . ?
C17 C16 N2 C1 85.2(4) . . . . ?
C21 C16 N2 C3 88.9(4) . . . . ?
C17 C16 N2 C3 -88.3(4) . . . . ?
N4 C46 N3 C47 -1.5(4) . . . . ?
P1 C46 N3 C47 172.8(3) . . . . ?
N4 C46 N3 C49 -178.6(3) . . . . ?
P1 C46 N3 C49 -4.2(5) . . . . ?
C48 C47 N3 C46 1.5(5) . . . . ?
C48 C47 N3 C49 178.5(4) . . . . ?
C50 C49 N3 C46 89.8(4) . . . . ?
C54 C49 N3 C46 -90.3(4) . . . . ?
C50 C49 N3 C47 -86.8(5) . . . . ?
C54 C49 N3 C47 93.1(5) . . . . ?
N3 C46 N4 C48 1.0(4) . . . . ?
P1 C46 N4 C48 -171.6(4) . . . . ?
N3 C46 N4 C61 171.5(3) . . . . ?
P1 C46 N4 C61 -1.1(6) . . . . ?
C47 C48 N4 C46 -0.1(5) . . . . ?
C47 C48 N4 C61 -171.1(4) . . . . ?
C62 C61 N4 C46 93.8(5) . . . . ?
C66 C61 N4 C46 -90.8(4) . . . . ?
C62 C61 N4 C48 -96.7(4) . . . . ?
C66 C61 N4 C48 78.8(5) . . . . ?
N4 C46 P1 As1 -26.3(4) . . . . ?
N3 C46 P1 As1 161.8(3) . . . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.077

