# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_compound4
_database_code_depnum_ccdc_archive 'CCDC 2057623'
loop_
_audit_author_name
_audit_author_address
'Pawel Loewe'
;Westfalische Wilhelms Universitat Munster
Germany
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'Thiophosphonium salt'
_chemical_formula_moiety         'C54 H72 N6 P S, C32 H12 B F24, 2(C H2 Cl2)'
_chemical_formula_sum            'C88 H88 B Cl4 F24 N6 P S'
_chemical_formula_weight         1901.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5476(3)
_cell_length_b                   18.3022(4)
_cell_length_c                   20.6150(5)
_cell_angle_alpha                83.0761(13)
_cell_angle_beta                 77.4361(13)
_cell_angle_gamma                79.3360(12)
_cell_volume                     4525.10(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.595
_cell_measurement_theta_min      2.243
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1433 before and 0.0318 after correction. The Ratio of minimum to maximum transmission is 0.8346. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.619
_diffrn_reflns_theta_min         1.459
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21668
_reflns_number_total             25293
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         25293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+3.1515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1239
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C37(H37), C40(H40), C49(H49), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B), C88(H88A,H88B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46), C47(H47),
  C56(H56), C58(H58), C60(H60), C64(H64), C66(H66), C68(H68), C72(H72),
 C74(H74), C76(H76), C80(H80), C82(H82), C84(H84)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28036(5) 0.39664(3) 0.15558(2) 0.04413(14) Uani 1 1 d . . . . .
P1 P 0.35054(3) 0.31714(2) 0.20748(2) 0.01593(7) Uani 1 1 d . . . . .
N1 N 0.44848(9) 0.25654(7) 0.17885(6) 0.0161(2) Uani 1 1 d . . . . .
N2 N 0.58831(9) 0.23707(7) 0.08199(6) 0.0156(2) Uani 1 1 d . . . . .
N3 N 0.42802(9) 0.21112(6) 0.07727(5) 0.0143(2) Uani 1 1 d . . . . .
N4 N 0.32433(9) 0.30157(6) 0.28493(6) 0.0162(2) Uani 1 1 d . . . . .
N5 N 0.18723(9) 0.31662(6) 0.38312(5) 0.01386(19) Uani 1 1 d . . . . .
N6 N 0.26112(9) 0.41550(6) 0.34213(5) 0.0144(2) Uani 1 1 d . . . . .
C1 C 0.48297(10) 0.23904(7) 0.11592(6) 0.0137(2) Uani 1 1 d . . . . .
C2 C 0.60051(11) 0.20682(8) 0.02165(7) 0.0195(3) Uani 1 1 d . . . . .
H2 H 0.6663 0.1993 -0.0115 0.023 Uiso 1 1 calc R . . . .
C3 C 0.50147(11) 0.19022(8) 0.01887(7) 0.0183(2) Uani 1 1 d . . . . .
H3 H 0.4848 0.1683 -0.0164 0.022 Uiso 1 1 calc R . . . .
C4 C 0.67351(10) 0.26255(8) 0.10629(7) 0.0163(2) Uani 1 1 d . . . . .
C5 C 0.69374(11) 0.33504(8) 0.08576(7) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.77983(13) 0.35721(8) 0.10749(8) 0.0248(3) Uani 1 1 d . . . . .
H6 H 0.7985 0.4053 0.0929 0.030 Uiso 1 1 calc R . . . .
C7 C 0.83834(13) 0.31002(9) 0.14993(9) 0.0275(3) Uani 1 1 d . . . . .
H7 H 0.8964 0.3261 0.1645 0.033 Uiso 1 1 calc R . . . .
C8 C 0.81303(12) 0.23943(8) 0.17144(8) 0.0242(3) Uani 1 1 d . . . . .
H8 H 0.8521 0.2085 0.2020 0.029 Uiso 1 1 calc R . . . .
C9 C 0.73104(11) 0.21302(8) 0.14897(7) 0.0186(2) Uani 1 1 d . . . . .
C10 C 0.62684(12) 0.38944(8) 0.04222(7) 0.0218(3) Uani 1 1 d . . . . .
H10 H 0.5617 0.3670 0.0386 0.026 Uiso 1 1 calc R . . . .
C11 C 0.69429(18) 0.40237(14) -0.02803(10) 0.0493(6) Uani 1 1 d . . . . .
H11A H 0.7609 0.4219 -0.0257 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.6495 0.4384 -0.0546 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.7158 0.3551 -0.0489 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.58332(18) 0.46325(11) 0.07374(11) 0.0425(5) Uani 1 1 d . . . . .
H12A H 0.5382 0.4540 0.1182 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.5380 0.4967 0.0457 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.6458 0.4865 0.0776 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.70697(12) 0.13473(8) 0.17153(8) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.6596 0.1225 0.1424 0.028 Uiso 1 1 calc R . . . .
C14 C 0.64207(14) 0.13049(10) 0.24353(9) 0.0325(4) Uani 1 1 d . . . . .
H14A H 0.6857 0.1439 0.2730 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.6270 0.0796 0.2569 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.5720 0.1652 0.2468 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.81293(14) 0.07684(9) 0.16381(10) 0.0305(3) Uani 1 1 d . . . . .
H15A H 0.8540 0.0810 0.1177 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.7937 0.0267 0.1749 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.8589 0.0857 0.1939 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.31540(10) 0.19706(7) 0.09699(6) 0.0152(2) Uani 1 1 d . . . . .
C17 C 0.23433(11) 0.24172(8) 0.06562(7) 0.0178(2) Uani 1 1 d . . . . .
C18 C 0.12820(12) 0.22317(9) 0.08269(8) 0.0235(3) Uani 1 1 d . . . . .
H18 H 0.0712 0.2514 0.0620 0.028 Uiso 1 1 calc R . . . .
C19 C 0.10469(12) 0.16419(9) 0.12932(8) 0.0267(3) Uani 1 1 d . . . . .
H19 H 0.0321 0.1521 0.1398 0.032 Uiso 1 1 calc R . . . .
C20 C 0.18557(12) 0.12289(9) 0.16059(8) 0.0235(3) Uani 1 1 d . . . . .
H20 H 0.1673 0.0837 0.1935 0.028 Uiso 1 1 calc R . . . .
C21 C 0.29411(11) 0.13769(8) 0.14460(7) 0.0173(2) Uani 1 1 d . . . . .
C22 C 0.25857(12) 0.30629(8) 0.01445(7) 0.0202(3) Uani 1 1 d . . . . .
H22 H 0.3267 0.3229 0.0211 0.024 Uiso 1 1 calc R . . . .
C23 C 0.16396(14) 0.37311(9) 0.02170(9) 0.0295(3) Uani 1 1 d . . . . .
H23A H 0.0998 0.3606 0.0081 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.1883 0.4163 -0.0067 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.1434 0.3851 0.0683 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.28109(14) 0.28151(10) -0.05660(8) 0.0266(3) Uani 1 1 d . . . . .
H24A H 0.3424 0.2394 -0.0616 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.3007 0.3231 -0.0889 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.2146 0.2662 -0.0646 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.38159(12) 0.08755(8) 0.17747(7) 0.0205(3) Uani 1 1 d . . . . .
H25 H 0.4534 0.1064 0.1609 0.025 Uiso 1 1 calc R . . . .
C26 C 0.35203(15) 0.08929(10) 0.25349(8) 0.0289(3) Uani 1 1 d . . . . .
H26A H 0.3452 0.1406 0.2651 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.4104 0.0572 0.2733 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.2816 0.0712 0.2707 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.39671(14) 0.00755(9) 0.15794(9) 0.0290(3) Uani 1 1 d . . . . .
H27A H 0.3273 -0.0122 0.1742 0.043 Uiso 1 1 calc GR . . . .
H27B H 0.4555 -0.0237 0.1779 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.4169 0.0074 0.1093 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.25974(10) 0.34395(7) 0.33140(6) 0.0137(2) Uani 1 1 d . . . . .
C29 C 0.14284(11) 0.37157(8) 0.42702(7) 0.0175(2) Uani 1 1 d . . . . .
H29 H 0.0899 0.3669 0.4673 0.021 Uiso 1 1 calc R . . . .
C30 C 0.18866(11) 0.43246(8) 0.40197(7) 0.0181(2) Uani 1 1 d . . . . .
H30 H 0.1743 0.4786 0.4215 0.022 Uiso 1 1 calc R . . . .
C31 C 0.16394(11) 0.24110(7) 0.39219(6) 0.0150(2) Uani 1 1 d . . . . .
C32 C 0.24163(11) 0.18414(7) 0.41522(6) 0.0166(2) Uani 1 1 d . . . . .
C33 C 0.21681(12) 0.11186(8) 0.42341(7) 0.0214(3) Uani 1 1 d . . . . .
H33 H 0.2674 0.0716 0.4387 0.026 Uiso 1 1 calc R . . . .
C34 C 0.11965(13) 0.09795(8) 0.40951(8) 0.0248(3) Uani 1 1 d . . . . .
H34 H 0.1044 0.0484 0.4153 0.030 Uiso 1 1 calc R . . . .
C35 C 0.04439(13) 0.15561(9) 0.38721(8) 0.0244(3) Uani 1 1 d . . . . .
H35 H -0.0219 0.1451 0.3779 0.029 Uiso 1 1 calc R . . . .
C36 C 0.06476(12) 0.22887(8) 0.37827(7) 0.0193(3) Uani 1 1 d . . . . .
C37 C 0.34629(11) 0.20040(8) 0.43200(7) 0.0190(2) Uani 1 1 d . . . . .
H37 H 0.3719 0.2418 0.3995 0.023 Uiso 1 1 calc R . . . .
C38 C 0.32216(14) 0.22750(10) 0.50182(8) 0.0293(3) Uani 1 1 d . . . . .
H38A H 0.2628 0.2708 0.5048 0.044 Uiso 1 1 calc GR . . . .
H38B H 0.3891 0.2416 0.5104 0.044 Uiso 1 1 calc GR . . . .
H38C H 0.2991 0.1874 0.5349 0.044 Uiso 1 1 calc GR . . . .
C39 C 0.44075(15) 0.13399(11) 0.42625(10) 0.0359(4) Uani 1 1 d . . . . .
H39A H 0.4216 0.0945 0.4611 0.054 Uiso 1 1 calc GR . . . .
H39B H 0.5085 0.1499 0.4316 0.054 Uiso 1 1 calc GR . . . .
H39C H 0.4527 0.1149 0.3824 0.054 Uiso 1 1 calc GR . . . .
C40 C -0.01537(13) 0.29216(9) 0.35213(9) 0.0262(3) Uani 1 1 d . . . . .
H40 H -0.0068 0.3386 0.3702 0.031 Uiso 1 1 calc R . . . .
C41 C 0.0162(2) 0.30394(15) 0.27651(12) 0.0546(6) Uani 1 1 d . . . . .
H41A H 0.0935 0.3117 0.2635 0.082 Uiso 1 1 calc GR . . . .
H41B H -0.0319 0.3478 0.2606 0.082 Uiso 1 1 calc GR . . . .
H41C H 0.0075 0.2599 0.2567 0.082 Uiso 1 1 calc GR . . . .
C42 C -0.13608(17) 0.28254(14) 0.37551(16) 0.0567(6) Uani 1 1 d . . . . .
H42A H -0.1502 0.2414 0.3540 0.085 Uiso 1 1 calc GR . . . .
H42B H -0.1839 0.3287 0.3636 0.085 Uiso 1 1 calc GR . . . .
H42C H -0.1518 0.2714 0.4240 0.085 Uiso 1 1 calc GR . . . .
C43 C 0.33643(10) 0.46266(7) 0.30316(6) 0.0154(2) Uani 1 1 d . . . . .
C44 C 0.29442(11) 0.52442(7) 0.26322(7) 0.0165(2) Uani 1 1 d . . . . .
C45 C 0.37001(12) 0.56822(8) 0.22600(8) 0.0227(3) Uani 1 1 d . . . . .
H45 H 0.3447 0.6103 0.1983 0.027 Uiso 1 1 calc R . . . .
C46 C 0.48145(13) 0.55142(9) 0.22872(9) 0.0269(3) Uani 1 1 d . . . . .
H46 H 0.5316 0.5817 0.2026 0.032 Uiso 1 1 calc R . . . .
C47 C 0.51980(12) 0.49098(9) 0.26908(9) 0.0263(3) Uani 1 1 d . . . . .
H47 H 0.5963 0.4804 0.2705 0.032 Uiso 1 1 calc R . . . .
C48 C 0.44833(11) 0.44504(8) 0.30788(8) 0.0207(3) Uani 1 1 d . . . . .
C49 C 0.17208(11) 0.54629(8) 0.26232(7) 0.0189(2) Uani 1 1 d . . . . .
H49 H 0.1363 0.5009 0.2761 0.023 Uiso 1 1 calc R . . . .
C50 C 0.14873(14) 0.57847(9) 0.19388(8) 0.0285(3) Uani 1 1 d . . . . .
H50A H 0.1786 0.6251 0.1810 0.043 Uiso 1 1 calc GR . . . .
H50B H 0.0686 0.5883 0.1959 0.043 Uiso 1 1 calc GR . . . .
H50C H 0.1840 0.5426 0.1608 0.043 Uiso 1 1 calc GR . . . .
C51 C 0.11804(13) 0.60459(9) 0.31234(9) 0.0272(3) Uani 1 1 d . . . . .
H51A H 0.1312 0.5849 0.3568 0.041 Uiso 1 1 calc GR . . . .
H51B H 0.0382 0.6158 0.3136 0.041 Uiso 1 1 calc GR . . . .
H51C H 0.1502 0.6503 0.2986 0.041 Uiso 1 1 calc GR . . . .
C52 C 0.49284(13) 0.38141(9) 0.35404(9) 0.0280(3) Uani 1 1 d . . . . .
H52 H 0.4301 0.3550 0.3768 0.034 Uiso 1 1 calc R . . . .
C53 C 0.53629(16) 0.41128(12) 0.40797(10) 0.0378(4) Uani 1 1 d . . . . .
H53A H 0.5993 0.4363 0.3870 0.057 Uiso 1 1 calc GR . . . .
H53B H 0.5599 0.3697 0.4391 0.057 Uiso 1 1 calc GR . . . .
H53C H 0.4774 0.4469 0.4322 0.057 Uiso 1 1 calc GR . . . .
C54 C 0.58204(17) 0.32502(11) 0.31572(12) 0.0429(5) Uani 1 1 d . . . . .
H54A H 0.5518 0.3057 0.2825 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.6066 0.2837 0.3468 0.064 Uiso 1 1 calc GR . . . .
H54C H 0.6450 0.3494 0.2932 0.064 Uiso 1 1 calc GR . . . .
F1 F 0.71913(9) 0.57238(7) 0.45946(5) 0.0366(2) Uani 1 1 d . . . . .
F2 F 0.89535(9) 0.55479(7) 0.43682(5) 0.0362(2) Uani 1 1 d . . . . .
F3 F 0.81002(13) 0.47226(6) 0.41610(6) 0.0491(3) Uani 1 1 d . . . . .
F4 F 0.91520(12) 0.46635(6) 0.17890(5) 0.0432(3) Uani 1 1 d . . . . .
F5 F 0.77199(10) 0.53176(6) 0.14615(6) 0.0396(3) Uani 1 1 d . . . . .
F6 F 0.92960(9) 0.56798(6) 0.11647(5) 0.0324(2) Uani 1 1 d . . . . .
F7 F 0.35847(12) 0.83140(7) 0.46130(6) 0.0515(3) Uani 1 1 d . . . . .
F8 F 0.27002(8) 0.91811(7) 0.40509(6) 0.0399(3) Uani 1 1 d . . . . .
F9 F 0.41802(9) 0.93466(7) 0.43221(6) 0.0434(3) Uani 1 1 d . . . . .
F10 F 0.45334(8) 0.72567(5) 0.16025(5) 0.02741(19) Uani 1 1 d . . . . .
F11 F 0.29497(8) 0.76547(8) 0.21899(6) 0.0430(3) Uani 1 1 d . . . . .
F12 F 0.38195(12) 0.83941(6) 0.14599(6) 0.0463(3) Uani 1 1 d . . . . .
F13 F 1.13618(7) 0.76677(5) 0.36326(5) 0.02640(19) Uani 1 1 d . . . . .
F14 F 1.07664(9) 0.81377(6) 0.45746(5) 0.0351(2) Uani 1 1 d . . . . .
F15 F 1.02564(8) 0.71270(5) 0.44034(5) 0.0304(2) Uani 1 1 d . . . . .
F16 F 0.80378(11) 1.03125(6) 0.44756(5) 0.0390(3) Uani 1 1 d . . . . .
F17 F 0.67280(8) 1.03588(6) 0.39398(7) 0.0398(3) Uani 1 1 d . . . . .
F18 F 0.82916(9) 1.06420(5) 0.34302(5) 0.0336(2) Uani 1 1 d . . . . .
F19 F 1.14337(7) 0.77143(6) 0.10228(5) 0.0323(2) Uani 1 1 d . . . . .
F20 F 1.07136(10) 0.72438(8) 0.03560(7) 0.0545(4) Uani 1 1 d . . . . .
F21 F 1.11978(9) 0.83223(9) 0.00975(6) 0.0575(4) Uani 1 1 d . . . . .
F22 F 0.65106(9) 1.01024(6) 0.08456(5) 0.0350(2) Uani 1 1 d . . . . .
F23 F 0.65185(14) 0.92608(7) 0.02291(8) 0.0621(4) Uani 1 1 d . . . . .
F24 F 0.77597(11) 0.99603(10) -0.00257(8) 0.0826(6) Uani 1 1 d . . . . .
C55 C 0.62096(10) 0.81058(7) 0.28120(6) 0.0139(2) Uani 1 1 d . . . . .
C56 C 0.56479(11) 0.79055(7) 0.23562(6) 0.0154(2) Uani 1 1 d . . . . .
H56 H 0.6068 0.7679 0.1969 0.018 Uiso 1 1 calc R . . . .
C57 C 0.45003(11) 0.80279(7) 0.24525(7) 0.0159(2) Uani 1 1 d . . . . .
C58 C 0.38492(11) 0.83513(7) 0.30157(7) 0.0177(2) Uani 1 1 d . . . . .
H58 H 0.3065 0.8442 0.3080 0.021 Uiso 1 1 calc R . . . .
C59 C 0.43837(11) 0.85357(7) 0.34796(7) 0.0170(2) Uani 1 1 d . . . . .
C60 C 0.55388(10) 0.84130(7) 0.33808(7) 0.0154(2) Uani 1 1 d . . . . .
H60 H 0.5878 0.8542 0.3711 0.019 Uiso 1 1 calc R . . . .
C61 C 0.39526(12) 0.78354(8) 0.19323(7) 0.0205(3) Uani 1 1 d . . . . .
C62 C 0.37128(12) 0.88447(9) 0.41131(8) 0.0240(3) Uani 1 1 d . . . . .
C63 C 0.78719(10) 0.70091(7) 0.27445(6) 0.0139(2) Uani 1 1 d . . . . .
C64 C 0.78085(11) 0.66151(7) 0.33761(7) 0.0159(2) Uani 1 1 d . . . . .
H64 H 0.7590 0.6886 0.3761 0.019 Uiso 1 1 calc R . . . .
C65 C 0.80548(11) 0.58398(8) 0.34567(7) 0.0179(2) Uani 1 1 d . . . . .
C66 C 0.83423(12) 0.54154(8) 0.29115(7) 0.0199(3) Uani 1 1 d . . . . .
H66 H 0.8509 0.4886 0.2966 0.024 Uiso 1 1 calc R . . . .
C67 C 0.83762(12) 0.57919(7) 0.22857(7) 0.0183(2) Uani 1 1 d . . . . .
C68 C 0.81492(11) 0.65679(7) 0.22042(7) 0.0165(2) Uani 1 1 d . . . . .
H68 H 0.8184 0.6806 0.1766 0.020 Uiso 1 1 calc R . . . .
C69 C 0.80627(14) 0.54595(8) 0.41404(7) 0.0240(3) Uani 1 1 d . . . . .
C70 C 0.86402(14) 0.53637(8) 0.16800(8) 0.0254(3) Uani 1 1 d . . . . .
C71 C 0.81217(10) 0.83047(7) 0.31640(6) 0.0138(2) Uani 1 1 d . . . . .
C72 C 0.90265(10) 0.79248(7) 0.34320(6) 0.0143(2) Uani 1 1 d . . . . .
H72 H 0.9330 0.7430 0.3320 0.017 Uiso 1 1 calc R . . . .
C73 C 0.94967(10) 0.82477(7) 0.38579(6) 0.0153(2) Uani 1 1 d . . . . .
C74 C 0.90948(11) 0.89683(8) 0.40315(7) 0.0167(2) Uani 1 1 d . . . . .
H74 H 0.9403 0.9183 0.4330 0.020 Uiso 1 1 calc R . . . .
C75 C 0.82241(11) 0.93678(7) 0.37542(7) 0.0165(2) Uani 1 1 d . . . . .
C76 C 0.77573(11) 0.90478(7) 0.33250(7) 0.0156(2) Uani 1 1 d . . . . .
H76 H 0.7175 0.9341 0.3135 0.019 Uiso 1 1 calc R . . . .
C77 C 1.04615(11) 0.78019(8) 0.41215(7) 0.0192(3) Uani 1 1 d . . . . .
C78 C 0.78149(13) 1.01642(8) 0.39054(8) 0.0227(3) Uani 1 1 d . . . . .
C79 C 0.80648(10) 0.82501(7) 0.18970(6) 0.0138(2) Uani 1 1 d . . . . .
C80 C 0.91587(11) 0.79887(8) 0.15822(7) 0.0170(2) Uani 1 1 d . . . . .
H80 H 0.9613 0.7633 0.1822 0.020 Uiso 1 1 calc R . . . .
C81 C 0.95952(11) 0.82351(8) 0.09303(7) 0.0187(2) Uani 1 1 d . . . . .
C82 C 0.89718(11) 0.87623(8) 0.05609(7) 0.0189(2) Uani 1 1 d . . . . .
H82 H 0.9268 0.8926 0.0114 0.023 Uiso 1 1 calc R . . . .
C83 C 0.79000(11) 0.90422(7) 0.08677(7) 0.0167(2) Uani 1 1 d . . . . .
C84 C 0.74603(11) 0.87934(7) 0.15202(7) 0.0153(2) Uani 1 1 d . . . . .
H84 H 0.6725 0.9000 0.1716 0.018 Uiso 1 1 calc R . . . .
C85 C 1.07308(12) 0.78843(10) 0.06038(8) 0.0277(3) Uani 1 1 d . . . . .
C86 C 0.71864(13) 0.95899(8) 0.04773(7) 0.0234(3) Uani 1 1 d . . . . .
B1 B 0.75667(11) 0.79254(8) 0.26623(7) 0.0132(2) Uani 1 1 d . . . . .
Cl1 Cl 0.50835(3) 0.64415(3) 0.38374(3) 0.03970(11) Uani 1 1 d . . . . .
Cl2 Cl 0.29634(4) 0.60189(3) 0.45198(2) 0.03663(10) Uani 1 1 d . . . . .
C87 C 0.36817(14) 0.65009(11) 0.38260(9) 0.0340(4) Uani 1 1 d . . . . .
H87A H 0.3614 0.6297 0.3416 0.041 Uiso 1 1 calc R . . . .
H87B H 0.3334 0.7033 0.3809 0.041 Uiso 1 1 calc R . . . .
Cl3 Cl 0.09379(4) 0.95392(3) 0.14224(2) 0.03875(10) Uani 1 1 d . . . . .
Cl4 Cl 0.11351(4) 0.95574(3) 0.28048(2) 0.03585(10) Uani 1 1 d . . . . .
C88 C 0.05812(16) 0.91484(11) 0.22463(10) 0.0374(4) Uani 1 1 d . . . . .
H88A H 0.0861 0.8605 0.2265 0.045 Uiso 1 1 calc R . . . .
H88B H -0.0235 0.9220 0.2386 0.045 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 1.8967(5) . ?
P1 N1 1.5578(12) . ?
P1 N4 1.5606(12) . ?
N1 C1 1.3333(16) . ?
N2 C1 1.3505(16) . ?
N2 C2 1.3890(16) . ?
N2 C4 1.4440(16) . ?
N3 C1 1.3560(16) . ?
N3 C3 1.3938(16) . ?
N3 C16 1.4450(16) . ?
N4 C28 1.3359(16) . ?
N5 C28 1.3538(17) . ?
N5 C29 1.3905(16) . ?
N5 C31 1.4471(16) . ?
N6 C28 1.3579(16) . ?
N6 C30 1.3945(16) . ?
N6 C43 1.4448(17) . ?
C2 C3 1.3472(18) . ?
C4 C5 1.3950(19) . ?
C4 C9 1.3995(19) . ?
C5 C6 1.3960(19) . ?
C5 C10 1.518(2) . ?
C6 C7 1.383(2) . ?
C7 C8 1.385(2) . ?
C8 C9 1.3971(19) . ?
C9 C13 1.516(2) . ?
C10 C11 1.526(2) . ?
C10 C12 1.526(2) . ?
C13 C14 1.530(2) . ?
C13 C15 1.531(2) . ?
C16 C17 1.4043(19) . ?
C16 C21 1.3969(19) . ?
C17 C18 1.3954(19) . ?
C17 C22 1.515(2) . ?
C18 C19 1.386(2) . ?
C19 C20 1.378(2) . ?
C20 C21 1.3987(18) . ?
C21 C25 1.5190(19) . ?
C22 C23 1.535(2) . ?
C22 C24 1.537(2) . ?
C25 C26 1.533(2) . ?
C25 C27 1.532(2) . ?
C29 C30 1.3447(19) . ?
C31 C32 1.4030(18) . ?
C31 C36 1.3984(18) . ?
C32 C33 1.3968(19) . ?
C32 C37 1.5165(19) . ?
C33 C34 1.385(2) . ?
C34 C35 1.386(2) . ?
C35 C36 1.394(2) . ?
C36 C40 1.516(2) . ?
C37 C38 1.528(2) . ?
C37 C39 1.529(2) . ?
C40 C41 1.522(3) . ?
C40 C42 1.522(3) . ?
C43 C44 1.4063(19) . ?
C43 C48 1.4034(18) . ?
C44 C45 1.3955(19) . ?
C44 C49 1.5166(18) . ?
C45 C46 1.387(2) . ?
C46 C47 1.379(2) . ?
C47 C48 1.398(2) . ?
C48 C52 1.516(2) . ?
C49 C50 1.530(2) . ?
C49 C51 1.535(2) . ?
C52 C53 1.534(2) . ?
C52 C54 1.525(2) . ?
F1 C69 1.3320(19) . ?
F2 C69 1.3453(19) . ?
F3 C69 1.3365(18) . ?
F4 C70 1.3394(18) . ?
F5 C70 1.3472(19) . ?
F6 C70 1.337(2) . ?
F7 C62 1.333(2) . ?
F8 C62 1.3312(17) . ?
F9 C62 1.3334(18) . ?
F10 C61 1.3370(17) . ?
F11 C61 1.3400(17) . ?
F12 C61 1.3377(18) . ?
F13 C77 1.3469(16) . ?
F14 C77 1.3331(16) . ?
F15 C77 1.3451(17) . ?
F16 C78 1.3350(17) . ?
F17 C78 1.3327(18) . ?
F18 C78 1.3470(19) . ?
F19 C85 1.3363(19) . ?
F20 C85 1.340(2) . ?
F21 C85 1.335(2) . ?
F22 C86 1.3313(18) . ?
F23 C86 1.332(2) . ?
F24 C86 1.3187(19) . ?
C55 C56 1.4075(17) . ?
C55 C60 1.3978(18) . ?
C55 B1 1.6407(18) . ?
C56 C57 1.3892(17) . ?
C57 C58 1.3927(19) . ?
C57 C61 1.4994(18) . ?
C58 C59 1.3852(19) . ?
C59 C60 1.3981(17) . ?
C59 C62 1.5027(19) . ?
C63 C64 1.4040(18) . ?
C63 C68 1.3994(17) . ?
C63 B1 1.6462(19) . ?
C64 C65 1.3928(19) . ?
C65 C66 1.3884(19) . ?
C65 C69 1.4960(19) . ?
C66 C67 1.3832(19) . ?
C67 C68 1.3929(18) . ?
C67 C70 1.4977(19) . ?
C71 C72 1.4021(17) . ?
C71 C76 1.4077(18) . ?
C71 B1 1.6436(19) . ?
C72 C73 1.3957(17) . ?
C73 C74 1.3824(18) . ?
C73 C77 1.4968(18) . ?
C74 C75 1.3894(19) . ?
C75 C76 1.3951(18) . ?
C75 C78 1.4994(19) . ?
C79 C80 1.4066(17) . ?
C79 C84 1.3994(18) . ?
C79 B1 1.6477(19) . ?
C80 C81 1.3907(19) . ?
C81 C82 1.388(2) . ?
C81 C85 1.4981(19) . ?
C82 C83 1.3871(19) . ?
C83 C84 1.3941(18) . ?
C83 C86 1.4970(19) . ?
Cl1 C87 1.7472(17) . ?
Cl2 C87 1.7508(17) . ?
Cl3 C88 1.758(2) . ?
Cl4 C88 1.766(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 S1 124.79(5) . . ?
N1 P1 N4 108.02(6) . . ?
N4 P1 S1 127.17(5) . . ?
C1 N1 P1 128.23(10) . . ?
C1 N2 C2 109.53(10) . . ?
C1 N2 C4 124.08(11) . . ?
C2 N2 C4 126.39(11) . . ?
C1 N3 C3 108.91(10) . . ?
C1 N3 C16 125.29(11) . . ?
C3 N3 C16 125.41(10) . . ?
C28 N4 P1 129.88(10) . . ?
C28 N5 C29 109.14(11) . . ?
C28 N5 C31 124.96(11) . . ?
C29 N5 C31 125.85(11) . . ?
C28 N6 C30 108.73(11) . . ?
C28 N6 C43 125.50(11) . . ?
C30 N6 C43 125.24(11) . . ?
N1 C1 N2 123.87(11) . . ?
N1 C1 N3 128.65(12) . . ?
N2 C1 N3 106.94(11) . . ?
C3 C2 N2 107.15(11) . . ?
C2 C3 N3 107.46(11) . . ?
C5 C4 N2 118.07(12) . . ?
C5 C4 C9 123.87(12) . . ?
C9 C4 N2 118.06(12) . . ?
C4 C5 C6 116.97(13) . . ?
C4 C5 C10 123.27(12) . . ?
C6 C5 C10 119.76(13) . . ?
C7 C6 C5 120.86(14) . . ?
C6 C7 C8 120.55(13) . . ?
C7 C8 C9 121.09(14) . . ?
C4 C9 C13 123.19(12) . . ?
C8 C9 C4 116.56(13) . . ?
C8 C9 C13 120.25(13) . . ?
C5 C10 C11 111.37(13) . . ?
C5 C10 C12 110.98(13) . . ?
C11 C10 C12 110.65(17) . . ?
C9 C13 C14 110.88(13) . . ?
C9 C13 C15 111.81(12) . . ?
C14 C13 C15 110.66(14) . . ?
C17 C16 N3 118.49(12) . . ?
C21 C16 N3 117.88(12) . . ?
C21 C16 C17 123.58(12) . . ?
C16 C17 C22 122.95(12) . . ?
C18 C17 C16 116.77(13) . . ?
C18 C17 C22 120.27(13) . . ?
C19 C18 C17 121.00(14) . . ?
C20 C19 C18 120.66(13) . . ?
C19 C20 C21 121.05(14) . . ?
C16 C21 C20 116.90(13) . . ?
C16 C21 C25 124.15(12) . . ?
C20 C21 C25 118.91(13) . . ?
C17 C22 C23 112.34(12) . . ?
C17 C22 C24 110.57(12) . . ?
C23 C22 C24 109.35(12) . . ?
C21 C25 C26 111.25(12) . . ?
C21 C25 C27 110.27(12) . . ?
C27 C25 C26 110.62(13) . . ?
N4 C28 N5 122.79(12) . . ?
N4 C28 N6 129.59(12) . . ?
N5 C28 N6 107.14(11) . . ?
C30 C29 N5 107.43(12) . . ?
C29 C30 N6 107.56(11) . . ?
C32 C31 N5 118.18(11) . . ?
C36 C31 N5 118.33(11) . . ?
C36 C31 C32 123.49(12) . . ?
C31 C32 C37 121.67(12) . . ?
C33 C32 C31 116.81(12) . . ?
C33 C32 C37 121.51(12) . . ?
C34 C33 C32 121.01(13) . . ?
C33 C34 C35 120.68(14) . . ?
C34 C35 C36 120.78(14) . . ?
C31 C36 C40 121.42(12) . . ?
C35 C36 C31 117.23(13) . . ?
C35 C36 C40 121.32(13) . . ?
C32 C37 C38 110.51(12) . . ?
C32 C37 C39 113.49(13) . . ?
C38 C37 C39 109.88(13) . . ?
C36 C40 C41 110.26(14) . . ?
C36 C40 C42 113.44(15) . . ?
C41 C40 C42 111.87(18) . . ?
C44 C43 N6 118.85(11) . . ?
C48 C43 N6 118.07(12) . . ?
C48 C43 C44 123.07(12) . . ?
C43 C44 C49 122.67(12) . . ?
C45 C44 C43 117.04(12) . . ?
C45 C44 C49 120.21(12) . . ?
C46 C45 C44 121.19(14) . . ?
C47 C46 C45 120.34(14) . . ?
C46 C47 C48 121.34(14) . . ?
C43 C48 C52 123.31(13) . . ?
C47 C48 C43 116.99(13) . . ?
C47 C48 C52 119.66(13) . . ?
C44 C49 C50 113.52(12) . . ?
C44 C49 C51 110.14(12) . . ?
C50 C49 C51 108.00(12) . . ?
C48 C52 C53 110.64(14) . . ?
C48 C52 C54 111.72(15) . . ?
C54 C52 C53 110.95(14) . . ?
C56 C55 B1 118.76(11) . . ?
C60 C55 C56 115.74(11) . . ?
C60 C55 B1 125.42(11) . . ?
C57 C56 C55 122.28(12) . . ?
C56 C57 C58 120.94(12) . . ?
C56 C57 C61 119.70(12) . . ?
C58 C57 C61 119.33(12) . . ?
C59 C58 C57 117.78(12) . . ?
C58 C59 C60 121.15(12) . . ?
C58 C59 C62 119.55(12) . . ?
C60 C59 C62 119.25(12) . . ?
C55 C60 C59 122.07(12) . . ?
F10 C61 F11 106.08(11) . . ?
F10 C61 F12 104.95(12) . . ?
F10 C61 C57 113.09(12) . . ?
F11 C61 C57 112.54(12) . . ?
F12 C61 F11 106.91(13) . . ?
F12 C61 C57 112.67(11) . . ?
F7 C62 F9 106.18(14) . . ?
F7 C62 C59 111.98(13) . . ?
F8 C62 F7 106.53(13) . . ?
F8 C62 F9 106.42(13) . . ?
F8 C62 C59 112.70(13) . . ?
F9 C62 C59 112.55(12) . . ?
C64 C63 B1 121.30(11) . . ?
C68 C63 C64 115.38(12) . . ?
C68 C63 B1 123.22(11) . . ?
C65 C64 C63 122.21(12) . . ?
C64 C65 C69 119.40(12) . . ?
C66 C65 C64 121.20(12) . . ?
C66 C65 C69 119.33(13) . . ?
C67 C66 C65 117.47(12) . . ?
C66 C67 C68 121.34(12) . . ?
C66 C67 C70 119.95(12) . . ?
C68 C67 C70 118.70(12) . . ?
C67 C68 C63 122.34(12) . . ?
F1 C69 F2 105.38(12) . . ?
F1 C69 F3 107.56(13) . . ?
F1 C69 C65 113.18(13) . . ?
F2 C69 C65 111.83(12) . . ?
F3 C69 F2 105.61(14) . . ?
F3 C69 C65 112.73(12) . . ?
F4 C70 F5 106.85(13) . . ?
F4 C70 C67 112.83(12) . . ?
F5 C70 C67 111.66(13) . . ?
F6 C70 F4 106.42(14) . . ?
F6 C70 F5 105.83(13) . . ?
F6 C70 C67 112.77(12) . . ?
C72 C71 C76 115.41(11) . . ?
C72 C71 B1 122.39(11) . . ?
C76 C71 B1 122.12(11) . . ?
C73 C72 C71 122.31(12) . . ?
C72 C73 C77 118.78(12) . . ?
C74 C73 C72 121.21(12) . . ?
C74 C73 C77 120.00(12) . . ?
C73 C74 C75 117.74(12) . . ?
C74 C75 C76 121.14(12) . . ?
C74 C75 C78 118.72(12) . . ?
C76 C75 C78 120.11(12) . . ?
C75 C76 C71 122.08(12) . . ?
F13 C77 C73 111.71(12) . . ?
F14 C77 F13 106.36(11) . . ?
F14 C77 F15 107.25(12) . . ?
F14 C77 C73 113.28(12) . . ?
F15 C77 F13 105.61(11) . . ?
F15 C77 C73 112.14(11) . . ?
F16 C78 F18 105.69(12) . . ?
F16 C78 C75 112.70(12) . . ?
F17 C78 F16 107.77(13) . . ?
F17 C78 F18 105.84(13) . . ?
F17 C78 C75 112.52(12) . . ?
F18 C78 C75 111.84(12) . . ?
C80 C79 B1 120.56(11) . . ?
C84 C79 C80 115.61(12) . . ?
C84 C79 B1 123.84(11) . . ?
C81 C80 C79 122.04(12) . . ?
C80 C81 C85 119.32(13) . . ?
C82 C81 C80 121.31(12) . . ?
C82 C81 C85 119.22(13) . . ?
C83 C82 C81 117.61(12) . . ?
C82 C83 C84 121.11(12) . . ?
C82 C83 C86 119.21(12) . . ?
C84 C83 C86 119.59(12) . . ?
C83 C84 C79 122.27(12) . . ?
F19 C85 F20 105.91(14) . . ?
F19 C85 C81 113.09(13) . . ?
F20 C85 C81 111.60(13) . . ?
F21 C85 F19 106.44(13) . . ?
F21 C85 F20 106.62(15) . . ?
F21 C85 C81 112.69(14) . . ?
F22 C86 F23 104.73(13) . . ?
F22 C86 C83 112.95(12) . . ?
F23 C86 C83 111.96(13) . . ?
F24 C86 F22 106.15(14) . . ?
F24 C86 F23 107.33(16) . . ?
F24 C86 C83 113.15(13) . . ?
C55 B1 C63 104.89(10) . . ?
C55 B1 C71 113.67(10) . . ?
C55 B1 C79 109.86(10) . . ?
C63 B1 C79 110.59(10) . . ?
C71 B1 C63 111.05(10) . . ?
C71 B1 C79 106.82(10) . . ?
Cl1 C87 Cl2 113.17(10) . . ?
Cl3 C88 Cl4 111.81(9) . . ?

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

data_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2060578'
loop_
_audit_author_name
_audit_author_address
'Loewe P.'
;Westfalische Wilhelms Universitat Munster
Germany
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
p.loewe@uni-muenster.de
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl, C54 H71 Cl2 N6 P, 2(C6 H5 F)'
_chemical_formula_sum            'C66 H81 Cl3 F2 N6 P'
_chemical_formula_weight         1133.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4753(4)
_cell_length_b                   15.7403(5)
_cell_length_c                   17.5125(6)
_cell_angle_alpha                70.944(2)
_cell_angle_beta                 82.683(2)
_cell_angle_gamma                75.308(2)
_cell_volume                     3140.38(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.7156.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1206
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'crystallized out of a concentrated THF/fluorobenzene solution at room temperature'
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.302
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53673
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.825
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.59
_diffrn_source_power             0.0295
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13451
_reflns_number_total             17721
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         17721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+2.3868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Others
 Sof(H61)=Sof(F2B)=1-FVAR(1)
 Sof(H62)=Sof(F2A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C40(H40), C13(H13), C25(H25), C52(H52), C37(H37), C49(H49), C22(H22), C10(H10)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C35(H35), C30(H30), C3(H3), C34(H34), C2(H2), C33(H33), C8(H8),
 C7(H7), C6(H6), C47(H47), C20(H20), C45(H45), C18(H18), C46(H46), C19(H19),
 C59(H59), C60(H60), C62(H62), C66(H66), C61(H61), C63(H63), C56(H56), C65(H65),
  C57(H57), C64(H64), C58(H58)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C14(H14A,H14B,H14C), C41(H41A,H41B,H41C), C26(H26A,H26B,
 H26C), C23(H23A,H23B,H23C), C15(H15A,H15B,H15C), C54(H54A,H54B,H54C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C51(H51A,H51B,H51C), C50(H50A,H50B,
 H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.22562(4) 0.78735(3) 0.37772(3) 0.02114(10) Uani 1 1 d . . . . .
Cl2 Cl 0.43712(4) 0.21779(3) 0.36778(3) 0.02007(10) Uani 1 1 d . . . . .
Cl1 Cl 0.19541(4) 0.28274(3) 0.43190(3) 0.02061(10) Uani 1 1 d . . . . .
P1 P 0.28636(4) 0.29226(3) 0.32616(3) 0.01388(10) Uani 1 1 d . . . . .
N3 N 0.34830(13) 0.12449(10) 0.21914(9) 0.0160(3) Uani 1 1 d . . . . .
N1 N 0.24990(13) 0.24441(10) 0.27272(9) 0.0159(3) Uani 1 1 d . . . . .
N4 N 0.28325(13) 0.39571(10) 0.28117(9) 0.0165(3) Uani 1 1 d . . . . .
N5 N 0.33690(12) 0.48434(10) 0.35410(9) 0.0152(3) Uani 1 1 d . . . . .
N6 N 0.18068(13) 0.53909(10) 0.29451(9) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.23663(12) 0.08530(10) 0.32325(9) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.27882(14) 0.15636(12) 0.27458(10) 0.0148(3) Uani 1 1 d . . . . .
C28 C 0.26808(15) 0.46585(12) 0.31071(10) 0.0148(3) Uani 1 1 d . . . . .
C31 C 0.44770(14) 0.43050(12) 0.37448(11) 0.0155(3) Uani 1 1 d . . . . .
C29 C 0.29217(15) 0.57085(12) 0.36344(11) 0.0182(3) Uani 1 1 d . . . . .
H29 H 0.3242 0.6006 0.3910 0.022 Uiso 1 1 calc R U . . .
C43 C 0.08907(15) 0.54592(12) 0.24852(11) 0.0185(4) Uani 1 1 d . . . . .
C4 C 0.15712(15) 0.09191(12) 0.38989(11) 0.0167(3) Uani 1 1 d . . . . .
C35 C 0.57715(16) 0.33058(12) 0.47217(11) 0.0184(3) Uani 1 1 d . . . . .
H35 H 0.5945 0.2953 0.5263 0.022 Uiso 1 1 calc R U . . .
C16 C 0.39796(16) 0.18339(13) 0.15063(11) 0.0184(3) Uani 1 1 d . . . . .
C32 C 0.53052(15) 0.43635(12) 0.31248(11) 0.0173(3) Uani 1 1 d . . . . .
C30 C 0.19587(16) 0.60483(13) 0.32663(12) 0.0189(4) Uani 1 1 d . . . . .
H30 H 0.1471 0.6630 0.3231 0.023 Uiso 1 1 calc R U . . .
C36 C 0.46811(15) 0.37785(12) 0.45501(11) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.34852(16) 0.03242(12) 0.23348(11) 0.0189(4) Uani 1 1 d . . . . .
H3 H 0.3898 -0.0061 0.2029 0.023 Uiso 1 1 calc R U . . .
C34 C 0.66029(16) 0.33389(13) 0.41230(12) 0.0208(4) Uani 1 1 d . . . . .
H34 H 0.7339 0.3004 0.4254 0.025 Uiso 1 1 calc R U . . .
C2 C 0.27996(15) 0.00731(12) 0.29838(11) 0.0182(3) Uani 1 1 d . . . . .
H2 H 0.2642 -0.0520 0.3225 0.022 Uiso 1 1 calc R U . . .
C40 C 0.37984(15) 0.37145(12) 0.52278(11) 0.0174(3) Uani 1 1 d . . . . .
H40 H 0.3056 0.3979 0.4986 0.021 Uiso 1 1 calc R U . . .
C33 C 0.63748(16) 0.38556(13) 0.33329(12) 0.0206(4) Uani 1 1 d . . . . .
H33 H 0.6955 0.3865 0.2925 0.025 Uiso 1 1 calc R U . . .
C13 C 0.31357(16) 0.00487(13) 0.48593(11) 0.0190(4) Uani 1 1 d . . . . .
H13 H 0.3597 0.0225 0.4347 0.023 Uiso 1 1 calc R U . . .
C9 C 0.19405(16) 0.05435(12) 0.46817(11) 0.0181(3) Uani 1 1 d . . . . .
C5 C 0.04707(15) 0.13868(12) 0.37208(12) 0.0192(4) Uani 1 1 d . . . . .
C48 C -0.00723(16) 0.52190(13) 0.29027(12) 0.0206(4) Uani 1 1 d . . . . .
C8 C 0.11639(18) 0.06340(13) 0.53082(12) 0.0235(4) Uani 1 1 d . . . . .
H8 H 0.1387 0.0378 0.5851 0.028 Uiso 1 1 calc R U . . .
C17 C 0.32899(17) 0.24324(14) 0.08902(12) 0.0231(4) Uani 1 1 d . . . . .
C25 C 0.58573(16) 0.11315(14) 0.21522(12) 0.0226(4) Uani 1 1 d . . . . .
H25 H 0.5378 0.0926 0.2649 0.027 Uiso 1 1 calc R U . . .
C7 C 0.00736(18) 0.10883(14) 0.51589(13) 0.0260(4) Uani 1 1 d . . . . .
H7 H -0.0446 0.1144 0.5596 0.031 Uiso 1 1 calc R U . . .
C52 C -0.02083(16) 0.49415(14) 0.38159(12) 0.0223(4) Uani 1 1 d . . . . .
H52 H 0.0549 0.4719 0.4036 0.027 Uiso 1 1 calc R U . . .
C21 C 0.51133(16) 0.18011(14) 0.14919(11) 0.0209(4) Uani 1 1 d . . . . .
C6 C -0.02600(16) 0.14619(14) 0.43735(13) 0.0239(4) Uani 1 1 d . . . . .
H6 H -0.1011 0.1779 0.4278 0.029 Uiso 1 1 calc R U . . .
C37 C 0.51066(16) 0.49667(14) 0.22601(11) 0.0208(4) Uani 1 1 d . . . . .
H37 H 0.4303 0.5284 0.2230 0.025 Uiso 1 1 calc R U . . .
C47 C -0.09339(17) 0.52839(16) 0.24439(13) 0.0278(4) Uani 1 1 d . . . . .
H47 H -0.1603 0.5127 0.2708 0.033 Uiso 1 1 calc R U . . .
C44 C 0.10091(17) 0.57650(14) 0.16441(12) 0.0236(4) Uani 1 1 d . . . . .
C42 C 0.39254(18) 0.42729(15) 0.57639(13) 0.0257(4) Uani 1 1 d . . . . .
H42A H 0.3351 0.4220 0.6203 0.039 Uiso 1 1 calc R U . . .
H42B H 0.3847 0.4922 0.5441 0.039 Uiso 1 1 calc R U . . .
H42C H 0.4659 0.4035 0.5992 0.039 Uiso 1 1 calc R U . . .
C14 C 0.35805(18) 0.03249(14) 0.54957(12) 0.0253(4) Uani 1 1 d . . . . .
H14A H 0.3507 0.0995 0.5316 0.038 Uiso 1 1 calc R U . . .
H14B H 0.4364 0.0013 0.5569 0.038 Uiso 1 1 calc R U . . .
H14C H 0.3156 0.0144 0.6010 0.038 Uiso 1 1 calc R U . . .
C49 C 0.20382(17) 0.60682(16) 0.11962(13) 0.0283(4) Uani 1 1 d . . . . .
H49 H 0.2590 0.5948 0.1607 0.034 Uiso 1 1 calc R U . . .
C22 C 0.20708(17) 0.24411(15) 0.09045(12) 0.0259(4) Uani 1 1 d . . . . .
H22 H 0.1884 0.1994 0.1429 0.031 Uiso 1 1 calc R U . . .
C20 C 0.55447(18) 0.24045(16) 0.08225(12) 0.0276(4) Uani 1 1 d . . . . .
H20 H 0.6312 0.2400 0.0787 0.033 Uiso 1 1 calc R U . . .
C41 C 0.38444(18) 0.27121(14) 0.57407(12) 0.0244(4) Uani 1 1 d . . . . .
H41A H 0.4535 0.2462 0.6028 0.037 Uiso 1 1 calc R U . . .
H41B H 0.3817 0.2346 0.5389 0.037 Uiso 1 1 calc R U . . .
H41C H 0.3210 0.2687 0.6133 0.037 Uiso 1 1 calc R U . . .
C10 C 0.01087(16) 0.17723(14) 0.28564(12) 0.0229(4) Uani 1 1 d . . . . .
H10 H 0.0718 0.2043 0.2513 0.027 Uiso 1 1 calc R U . . .
C26 C 0.66928(18) 0.15749(17) 0.23624(13) 0.0303(5) Uani 1 1 d . . . . .
H26A H 0.7214 0.1733 0.1898 0.045 Uiso 1 1 calc R U . . .
H26B H 0.7102 0.1140 0.2829 0.045 Uiso 1 1 calc R U . . .
H26C H 0.6297 0.2136 0.2495 0.045 Uiso 1 1 calc R U . . .
C45 C 0.01220(19) 0.58129(17) 0.12173(13) 0.0322(5) Uani 1 1 d . . . . .
H45 H 0.0177 0.6015 0.0643 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3772(2) 0.30219(16) 0.02436(13) 0.0306(5) Uani 1 1 d . . . . .
H18 H 0.3327 0.3443 -0.0183 0.037 Uiso 1 1 calc R U . . .
C46 C -0.08346(19) 0.55738(18) 0.16073(14) 0.0335(5) Uani 1 1 d . . . . .
H46 H -0.1430 0.5607 0.1302 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1838(2) 0.21121(18) 0.02227(14) 0.0348(5) Uani 1 1 d . . . . .
H23A H 0.2045 0.2522 -0.0300 0.052 Uiso 1 1 calc R U . . .
H23B H 0.1047 0.2121 0.0244 0.052 Uiso 1 1 calc R U . . .
H23C H 0.2274 0.1482 0.0288 0.052 Uiso 1 1 calc R U . . .
C15 C 0.32518(18) -0.09946(13) 0.51164(13) 0.0262(4) Uani 1 1 d . . . . .
H15A H 0.2882 -0.1196 0.5651 0.039 Uiso 1 1 calc R U . . .
H15B H 0.4040 -0.1305 0.5140 0.039 Uiso 1 1 calc R U . . .
H15C H 0.2908 -0.1152 0.4723 0.039 Uiso 1 1 calc R U . . .
C54 C -0.07996(18) 0.57797(16) 0.40807(14) 0.0303(5) Uani 1 1 d . . . . .
H54A H -0.0340 0.6236 0.3919 0.046 Uiso 1 1 calc R U . . .
H54B H -0.0927 0.5590 0.4670 0.046 Uiso 1 1 calc R U . . .
H54C H -0.1513 0.6052 0.3824 0.046 Uiso 1 1 calc R U . . .
C53 C -0.08245(19) 0.41654(17) 0.41728(14) 0.0294(5) Uani 1 1 d . . . . .
H53A H -0.083(2) 0.398(2) 0.4728(19) 0.044 Uiso 1 1 d . U . . .
H53B H -0.052(2) 0.367(2) 0.3982(18) 0.044 Uiso 1 1 d . U . . .
C38 C 0.5778(2) 0.57078(16) 0.20293(14) 0.0338(5) Uani 1 1 d . . . . .
H38A H 0.6568 0.5421 0.1985 0.051 Uiso 1 1 calc R U . . .
H38B H 0.5649 0.6019 0.2446 0.051 Uiso 1 1 calc R U . . .
H38C H 0.5546 0.6160 0.1509 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4880(2) 0.30076(17) 0.02107(13) 0.0327(5) Uani 1 1 d . . . . .
H19 H 0.5193 0.3417 -0.0238 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5362(2) 0.44057(18) 0.16727(14) 0.0366(5) Uani 1 1 d . . . . .
H39A H 0.5199 0.4817 0.1124 0.055 Uiso 1 1 calc R U . . .
H39B H 0.4904 0.3948 0.1827 0.055 Uiso 1 1 calc R U . . .
H39C H 0.6148 0.4089 0.1688 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6468(2) 0.02816(17) 0.19091(15) 0.0363(5) Uani 1 1 d . . . . .
H27A H 0.5927 -0.0012 0.1796 0.054 Uiso 1 1 calc R U . . .
H27B H 0.6922 -0.0155 0.2352 0.054 Uiso 1 1 calc R U . . .
H27C H 0.6946 0.0466 0.1424 0.054 Uiso 1 1 calc R U . . .
C59 C 0.3291(2) 0.8411(2) 0.16900(18) 0.0447(6) Uani 1 1 d . . . . .
H59 H 0.2596 0.8327 0.1956 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1333(2) 0.33886(17) 0.08676(14) 0.0341(5) Uani 1 1 d . . . . .
H24A H 0.1497 0.3581 0.1311 0.051 Uiso 1 1 calc R U . . .
H24B H 0.0552 0.3355 0.0919 0.051 Uiso 1 1 calc R U . . .
H24C H 0.1477 0.3838 0.0349 0.051 Uiso 1 1 calc R U . . .
C11 C -0.0037(2) 0.10071(17) 0.25496(16) 0.0357(5) Uani 1 1 d . . . . .
H11A H 0.0652 0.0529 0.2607 0.053 Uiso 1 1 calc R U . . .
H11B H -0.0216 0.1265 0.1979 0.053 Uiso 1 1 calc R U . . .
H11C H -0.0642 0.0736 0.2866 0.053 Uiso 1 1 calc R U . . .
C60 C 0.4229(2) 0.80587(18) 0.21154(17) 0.0408(6) Uani 1 1 d . . . . .
H60 H 0.4197 0.7732 0.2677 0.049 Uiso 1 1 calc R U . . .
C12 C -0.09430(19) 0.25379(16) 0.27392(16) 0.0342(5) Uani 1 1 d . . . . .
H12A H -0.1567 0.2288 0.3046 0.051 Uiso 1 1 calc R U . . .
H12B H -0.1099 0.2789 0.2164 0.051 Uiso 1 1 calc R U . . .
H12C H -0.0840 0.3029 0.2932 0.051 Uiso 1 1 calc R U . . .
C51 C 0.1765(3) 0.71000(19) 0.07593(19) 0.0494(7) Uani 1 1 d . . . . .
H51A H 0.1265 0.7232 0.0325 0.074 Uiso 1 1 calc R U . . .
H51B H 0.2450 0.7301 0.0528 0.074 Uiso 1 1 calc R U . . .
H51C H 0.1402 0.7431 0.1143 0.074 Uiso 1 1 calc R U . . .
C62 C -0.0779(3) 0.9057(2) 0.11159(18) 0.0501(7) Uani 1 1 d . . . . .
H62 H -0.0880 0.9344 0.0553 0.060 Uiso 0.684(6) 1 calc R U P A 1
C50 C 0.2566(2) 0.5534(2) 0.06204(19) 0.0501(7) Uani 1 1 d . . . . .
H50A H 0.2753 0.4874 0.0918 0.075 Uiso 1 1 calc R U . . .
H50B H 0.3243 0.5735 0.0363 0.075 Uiso 1 1 calc R U . . .
H50C H 0.2046 0.5646 0.0205 0.075 Uiso 1 1 calc R U . . .
C55 C 0.5212(2) 0.81872(19) 0.1715(2) 0.0474(7) Uani 1 1 d . . . . .
C66 C 0.0161(3) 0.88369(19) 0.23001(18) 0.0476(7) Uani 1 1 d . . . . .
H66 H 0.0706 0.8967 0.2551 0.057 Uiso 1 1 calc R U . . .
C61 C -0.0022(3) 0.9268(2) 0.14969(19) 0.0497(7) Uani 1 1 d . . . . .
H61 H 0.0377 0.9721 0.1195 0.060 Uiso 0.316(6) 1 calc R U P A 2
C63 C -0.1374(3) 0.8438(2) 0.15551(19) 0.0503(7) Uani 1 1 d . . . . .
H63 H -0.1910 0.8298 0.1303 0.060 Uiso 1 1 calc R U . . .
C56 C 0.5305(3) 0.8652(2) 0.0920(2) 0.0602(9) Uani 1 1 d . . . . .
H56 H 0.6007 0.8732 0.0664 0.072 Uiso 1 1 calc R U . . .
C65 C -0.0440(3) 0.8227(2) 0.27275(18) 0.0481(7) Uani 1 1 d . . . . .
H65 H -0.0336 0.7938 0.3289 0.058 Uiso 1 1 calc R U . . .
C57 C 0.4363(4) 0.9006(3) 0.04932(19) 0.0661(10) Uani 1 1 d . . . . .
H57 H 0.4409 0.9332 -0.0068 0.079 Uiso 1 1 calc R U . . .
C64 C -0.1210(3) 0.8013(2) 0.2359(2) 0.0537(7) Uani 1 1 d . . . . .
H64 H -0.1622 0.7572 0.2666 0.064 Uiso 1 1 calc R U . . .
C58 C 0.3343(3) 0.8891(2) 0.0874(2) 0.0606(9) Uani 1 1 d . . . . .
H58 H 0.2688 0.9139 0.0579 0.073 Uiso 1 1 calc R U . . .
F1 F 0.61474(19) 0.78085(18) 0.21046(17) 0.0900(7) Uani 1 1 d . . . . .
F2A F 0.0613(3) 0.9881(2) 0.10481(19) 0.0788(13) Uani 0.684(6) 1 d . . P A 1
F2B F -0.1018(8) 0.9491(6) 0.0377(4) 0.100(3) Uani 0.316(6) 1 d . . 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
Cl2 P1 2.0287(6) . ?
Cl1 P1 2.0272(6) . ?
P1 N1 1.5468(15) . ?
P1 N4 1.5530(15) . ?
N3 C1 1.352(2) . ?
N3 C16 1.435(2) . ?
N3 C3 1.387(2) . ?
N1 C1 1.331(2) . ?
N4 C28 1.328(2) . ?
N5 C28 1.355(2) . ?
N5 C31 1.446(2) . ?
N5 C29 1.389(2) . ?
N6 C28 1.351(2) . ?
N6 C43 1.443(2) . ?
N6 C30 1.389(2) . ?
N2 C1 1.348(2) . ?
N2 C4 1.445(2) . ?
N2 C2 1.393(2) . ?
C31 C32 1.397(3) . ?
C31 C36 1.401(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.338(3) . ?
C43 C48 1.395(3) . ?
C43 C44 1.393(3) . ?
C4 C9 1.391(3) . ?
C4 C5 1.404(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C35 C34 1.376(3) . ?
C16 C17 1.398(3) . ?
C16 C21 1.399(3) . ?
C32 C33 1.395(3) . ?
C32 C37 1.514(3) . ?
C30 H30 0.9500 . ?
C36 C40 1.509(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.345(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.380(3) . ?
C2 H2 0.9500 . ?
C40 H40 1.0000 . ?
C40 C42 1.525(3) . ?
C40 C41 1.530(3) . ?
C33 H33 0.9500 . ?
C13 H13 1.0000 . ?
C13 C9 1.516(3) . ?
C13 C14 1.528(3) . ?
C13 C15 1.528(3) . ?
C9 C8 1.387(3) . ?
C5 C6 1.386(3) . ?
C5 C10 1.516(3) . ?
C48 C52 1.513(3) . ?
C48 C47 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.380(3) . ?
C17 C22 1.515(3) . ?
C17 C18 1.389(3) . ?
C25 H25 1.0000 . ?
C25 C21 1.514(3) . ?
C25 C26 1.531(3) . ?
C25 C27 1.524(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.380(3) . ?
C52 H52 1.0000 . ?
C52 C54 1.523(3) . ?
C52 C53 1.526(3) . ?
C21 C20 1.392(3) . ?
C6 H6 0.9500 . ?
C37 H37 1.0000 . ?
C37 C38 1.525(3) . ?
C37 C39 1.519(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.384(3) . ?
C44 C49 1.517(3) . ?
C44 C45 1.386(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C51 1.521(3) . ?
C49 C50 1.503(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.532(3) . ?
C22 C24 1.527(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.527(3) . ?
C10 C12 1.523(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.373(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(3) . ?
C46 H46 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.92(3) . ?
C53 H53B 0.92(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C19 H19 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.361(4) . ?
C59 C58 1.384(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C55 1.360(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C61 1.382(4) . ?
C62 C63 1.351(5) . ?
C62 F2B 1.283(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C55 C56 1.350(5) . ?
C55 F1 1.330(4) . ?
C66 H66 0.9500 . ?
C66 C61 1.368(4) . ?
C66 C65 1.341(4) . ?
C61 H61 0.9500 . ?
C61 F2A 1.382(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.365(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.367(5) . ?
C65 H65 0.9500 . ?
C65 C64 1.383(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.385(5) . ?
C64 H64 0.9500 . ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 P1 Cl2 100.49(3) . . ?
N1 P1 Cl2 107.94(6) . . ?
N1 P1 Cl1 113.53(6) . . ?
N1 P1 N4 112.15(8) . . ?
N4 P1 Cl2 113.79(6) . . ?
N4 P1 Cl1 108.49(6) . . ?
C1 N3 C16 122.96(15) . . ?
C1 N3 C3 109.05(15) . . ?
C3 N3 C16 127.35(15) . . ?
C1 N1 P1 129.54(13) . . ?
C28 N4 P1 129.64(13) . . ?
C28 N5 C31 125.05(15) . . ?
C28 N5 C29 109.03(15) . . ?
C29 N5 C31 125.04(15) . . ?
C28 N6 C43 123.45(15) . . ?
C28 N6 C30 109.51(15) . . ?
C30 N6 C43 127.02(15) . . ?
C1 N2 C4 123.84(15) . . ?
C1 N2 C2 109.71(15) . . ?
C2 N2 C4 126.44(15) . . ?
N1 C1 N3 124.46(16) . . ?
N1 C1 N2 128.23(16) . . ?
N2 C1 N3 106.82(15) . . ?
N4 C28 N5 129.28(16) . . ?
N4 C28 N6 123.83(16) . . ?
N6 C28 N5 106.60(15) . . ?
C32 C31 N5 117.73(16) . . ?
C32 C31 C36 123.12(16) . . ?
C36 C31 N5 119.12(16) . . ?
N5 C29 H29 126.1 . . ?
C30 C29 N5 107.72(16) . . ?
C30 C29 H29 126.1 . . ?
C48 C43 N6 118.55(17) . . ?
C44 C43 N6 118.36(17) . . ?
C44 C43 C48 123.09(17) . . ?
C9 C4 N2 118.49(16) . . ?
C9 C4 C5 123.29(17) . . ?
C5 C4 N2 118.19(16) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.38(17) . . ?
C17 C16 N3 117.67(17) . . ?
C17 C16 C21 123.18(17) . . ?
C21 C16 N3 119.14(17) . . ?
C31 C32 C37 123.62(16) . . ?
C33 C32 C31 117.14(17) . . ?
C33 C32 C37 119.21(17) . . ?
N6 C30 H30 126.4 . . ?
C29 C30 N6 107.13(16) . . ?
C29 C30 H30 126.4 . . ?
C31 C36 C40 123.78(16) . . ?
C35 C36 C31 116.92(17) . . ?
C35 C36 C40 119.29(16) . . ?
N3 C3 H3 126.1 . . ?
C2 C3 N3 107.88(16) . . ?
C2 C3 H3 126.1 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.41(18) . . ?
C33 C34 H34 119.8 . . ?
N2 C2 H2 126.7 . . ?
C3 C2 N2 106.54(16) . . ?
C3 C2 H2 126.7 . . ?
C36 C40 H40 108.4 . . ?
C36 C40 C42 110.44(15) . . ?
C36 C40 C41 111.41(16) . . ?
C42 C40 H40 108.4 . . ?
C42 C40 C41 109.68(16) . . ?
C41 C40 H40 108.4 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.01(18) . . ?
C34 C33 H33 119.5 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C14 112.46(16) . . ?
C9 C13 C15 110.09(15) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 110.77(16) . . ?
C4 C9 C13 122.39(17) . . ?
C8 C9 C4 117.22(18) . . ?
C8 C9 C13 120.39(17) . . ?
C4 C5 C10 121.13(17) . . ?
C6 C5 C4 116.56(18) . . ?
C6 C5 C10 122.30(17) . . ?
C43 C48 C52 122.21(17) . . ?
C47 C48 C43 117.18(18) . . ?
C47 C48 C52 120.55(18) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.29(19) . . ?
C7 C8 H8 119.4 . . ?
C16 C17 C22 122.50(17) . . ?
C18 C17 C16 117.14(19) . . ?
C18 C17 C22 120.35(18) . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 112.24(17) . . ?
C21 C25 C27 110.53(17) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 109.90(18) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.87(19) . . ?
C6 C7 H7 120.1 . . ?
C48 C52 H52 107.9 . . ?
C48 C52 C54 109.73(17) . . ?
C48 C52 C53 113.05(17) . . ?
C54 C52 H52 107.9 . . ?
C54 C52 C53 110.23(18) . . ?
C53 C52 H52 107.9 . . ?
C16 C21 C25 122.63(17) . . ?
C20 C21 C16 116.67(18) . . ?
C20 C21 C25 120.68(18) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.76(19) . . ?
C7 C6 H6 119.1 . . ?
C32 C37 H37 107.8 . . ?
C32 C37 C38 110.00(16) . . ?
C32 C37 C39 111.99(17) . . ?
C38 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C39 C37 C38 111.33(18) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 C48 121.0(2) . . ?
C46 C47 H47 119.5 . . ?
C43 C44 C49 122.67(18) . . ?
C45 C44 C43 117.16(19) . . ?
C45 C44 C49 120.13(19) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C44 C49 H49 107.7 . . ?
C44 C49 C51 110.24(19) . . ?
C51 C49 H49 107.7 . . ?
C50 C49 C44 112.4(2) . . ?
C50 C49 H49 107.7 . . ?
C50 C49 C51 111.0(2) . . ?
C17 C22 H22 107.6 . . ?
C17 C22 C23 110.79(18) . . ?
C17 C22 C24 111.87(19) . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C24 C22 C23 111.19(18) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C5 C10 H10 107.4 . . ?
C5 C10 C11 110.99(17) . . ?
C5 C10 C12 113.55(18) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C11 109.94(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(2) . . ?
C46 C45 H45 119.3 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.2(2) . . ?
C45 C46 H46 119.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C53 H53A 109.6(18) . . ?
C52 C53 H53B 112.0(18) . . ?
H53A C53 H53B 111(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C60 C59 H59 119.7 . . ?
C60 C59 C58 120.6(3) . . ?
C58 C59 H59 119.7 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C59 C60 H60 120.9 . . ?
C55 C60 C59 118.2(3) . . ?
C55 C60 H60 120.9 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C63 C62 C61 119.1(3) . . ?
F2B C62 C61 122.4(5) . . ?
F2B C62 C63 118.1(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C55 C60 123.5(3) . . ?
F1 C55 C60 119.5(3) . . ?
F1 C55 C56 117.0(3) . . ?
C61 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C61 118.9(3) . . ?
C62 C61 H61 119.4 . . ?
C66 C61 C62 121.2(3) . . ?
C66 C61 H61 119.4 . . ?
C66 C61 F2A 119.2(3) . . ?
F2A C61 C62 119.5(3) . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C55 C56 H56 120.8 . . ?
C55 C56 C57 118.3(3) . . ?
C57 C56 H56 120.8 . . ?
C66 C65 H65 119.6 . . ?
C66 C65 C64 120.8(3) . . ?
C64 C65 H65 119.6 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.3(3) . . ?
C58 C57 H57 119.8 . . ?
C63 C64 C65 119.8(3) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C59 C58 C57 119.1(3) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?

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
Cl2 P1 N1 C1 25.59(18) . . . . ?
Cl2 P1 N4 C28 -84.73(17) . . . . ?
Cl1 P1 N1 C1 -84.88(17) . . . . ?
Cl1 P1 N4 C28 26.20(18) . . . . ?
P1 N1 C1 N3 -106.4(2) . . . . ?
P1 N1 C1 N2 82.6(2) . . . . ?
P1 N4 C28 N5 70.6(3) . . . . ?
P1 N4 C28 N6 -116.52(19) . . . . ?
N3 C16 C17 C22 -3.2(3) . . . . ?
N3 C16 C17 C18 177.80(18) . . . . ?
N3 C16 C21 C25 3.3(3) . . . . ?
N3 C16 C21 C20 -178.37(18) . . . . ?
N3 C3 C2 N2 0.6(2) . . . . ?
N1 P1 N4 C28 152.40(16) . . . . ?
N4 P1 N1 C1 151.72(16) . . . . ?
N5 C31 C32 C33 178.70(16) . . . . ?
N5 C31 C32 C37 0.8(3) . . . . ?
N5 C31 C36 C35 -177.14(15) . . . . ?
N5 C31 C36 C40 1.8(3) . . . . ?
N5 C29 C30 N6 0.1(2) . . . . ?
N6 C43 C48 C52 3.4(3) . . . . ?
N6 C43 C48 C47 -179.43(18) . . . . ?
N6 C43 C44 C49 -2.8(3) . . . . ?
N6 C43 C44 C45 179.20(19) . . . . ?
N2 C4 C9 C13 -1.6(3) . . . . ?
N2 C4 C9 C8 178.69(16) . . . . ?
N2 C4 C5 C6 -178.00(16) . . . . ?
N2 C4 C5 C10 3.0(3) . . . . ?
C1 N3 C16 C17 -70.6(2) . . . . ?
C1 N3 C16 C21 107.9(2) . . . . ?
C1 N3 C3 C2 -0.6(2) . . . . ?
C1 N2 C4 C9 -104.0(2) . . . . ?
C1 N2 C4 C5 74.0(2) . . . . ?
C1 N2 C2 C3 -0.4(2) . . . . ?
C28 N5 C31 C32 72.2(2) . . . . ?
C28 N5 C31 C36 -110.0(2) . . . . ?
C28 N5 C29 C30 0.6(2) . . . . ?
C28 N6 C43 C48 97.3(2) . . . . ?
C28 N6 C43 C44 -82.9(2) . . . . ?
C28 N6 C30 C29 -0.8(2) . . . . ?
C31 N5 C28 N4 3.0(3) . . . . ?
C31 N5 C28 N6 -170.82(15) . . . . ?
C31 N5 C29 C30 170.33(16) . . . . ?
C31 C32 C33 C34 -1.7(3) . . . . ?
C31 C32 C37 C38 116.3(2) . . . . ?
C31 C32 C37 C39 -119.4(2) . . . . ?
C31 C36 C40 C42 -105.8(2) . . . . ?
C31 C36 C40 C41 132.01(18) . . . . ?
C29 N5 C28 N4 172.76(18) . . . . ?
C29 N5 C28 N6 -1.09(19) . . . . ?
C29 N5 C31 C32 -95.9(2) . . . . ?
C29 N5 C31 C36 81.9(2) . . . . ?
C43 N6 C28 N4 5.2(3) . . . . ?
C43 N6 C28 N5 179.50(16) . . . . ?
C43 N6 C30 C29 -179.07(17) . . . . ?
C43 C48 C52 C54 94.4(2) . . . . ?
C43 C48 C52 C53 -142.1(2) . . . . ?
C43 C48 C47 C46 0.1(3) . . . . ?
C43 C44 C49 C51 -112.1(2) . . . . ?
C43 C44 C49 C50 123.5(2) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C4 N2 C1 N3 -179.05(15) . . . . ?
C4 N2 C1 N1 -6.8(3) . . . . ?
C4 N2 C2 C3 178.63(17) . . . . ?
C4 C9 C8 C7 -0.8(3) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C4 C5 C10 C11 77.0(2) . . . . ?
C4 C5 C10 C12 -158.57(18) . . . . ?
C35 C36 C40 C42 73.0(2) . . . . ?
C35 C36 C40 C41 -49.1(2) . . . . ?
C35 C34 C33 C32 0.8(3) . . . . ?
C16 N3 C1 N1 -0.9(3) . . . . ?
C16 N3 C1 N2 171.72(15) . . . . ?
C16 N3 C3 C2 -171.51(17) . . . . ?
C16 C17 C22 C23 -113.4(2) . . . . ?
C16 C17 C22 C24 121.9(2) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C16 C21 C20 C19 0.6(3) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
C32 C31 C36 C40 179.45(17) . . . . ?
C30 N6 C28 N4 -173.09(17) . . . . ?
C30 N6 C28 N5 1.18(19) . . . . ?
C30 N6 C43 C48 -84.7(2) . . . . ?
C30 N6 C43 C44 95.1(2) . . . . ?
C36 C31 C32 C33 1.0(3) . . . . ?
C36 C31 C32 C37 -176.88(17) . . . . ?
C36 C35 C34 C33 0.8(3) . . . . ?
C3 N3 C1 N1 -172.22(16) . . . . ?
C3 N3 C1 N2 0.37(19) . . . . ?
C3 N3 C16 C17 99.1(2) . . . . ?
C3 N3 C16 C21 -82.4(2) . . . . ?
C34 C35 C36 C31 -1.5(3) . . . . ?
C34 C35 C36 C40 179.59(16) . . . . ?
C2 N2 C1 N3 0.03(19) . . . . ?
C2 N2 C1 N1 172.24(17) . . . . ?
C2 N2 C4 C9 77.1(2) . . . . ?
C2 N2 C4 C5 -105.0(2) . . . . ?
C33 C32 C37 C38 -61.5(2) . . . . ?
C33 C32 C37 C39 62.8(2) . . . . ?
C13 C9 C8 C7 179.48(18) . . . . ?
C9 C4 C5 C6 -0.2(3) . . . . ?
C9 C4 C5 C10 -179.19(17) . . . . ?
C9 C8 C7 C6 0.1(3) . . . . ?
C5 C4 C9 C13 -179.42(17) . . . . ?
C5 C4 C9 C8 0.9(3) . . . . ?
C48 C43 C44 C49 176.98(19) . . . . ?
C48 C43 C44 C45 -1.0(3) . . . . ?
C48 C47 C46 C45 -0.7(4) . . . . ?
C8 C7 C6 C5 0.7(3) . . . . ?
C17 C16 C21 C25 -178.29(19) . . . . ?
C17 C16 C21 C20 0.1(3) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C25 C21 C20 C19 179.0(2) . . . . ?
C52 C48 C47 C46 177.3(2) . . . . ?
C21 C16 C17 C22 178.32(19) . . . . ?
C21 C16 C17 C18 -0.7(3) . . . . ?
C21 C20 C19 C18 -0.6(4) . . . . ?
C6 C5 C10 C11 -102.0(2) . . . . ?
C6 C5 C10 C12 22.5(3) . . . . ?
C37 C32 C33 C34 176.28(17) . . . . ?
C47 C48 C52 C54 -82.6(2) . . . . ?
C47 C48 C52 C53 40.9(3) . . . . ?
C44 C43 C48 C52 -176.37(19) . . . . ?
C44 C43 C48 C47 0.8(3) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C14 C13 C9 C4 136.39(18) . . . . ?
C14 C13 C9 C8 -43.9(2) . . . . ?
C49 C44 C45 C46 -177.7(2) . . . . ?
C22 C17 C18 C19 -178.4(2) . . . . ?
C10 C5 C6 C7 178.38(18) . . . . ?
C26 C25 C21 C16 -140.0(2) . . . . ?
C26 C25 C21 C20 41.7(3) . . . . ?
C45 C44 C49 C51 65.8(3) . . . . ?
C45 C44 C49 C50 -58.6(3) . . . . ?
C18 C17 C22 C23 65.5(3) . . . . ?
C18 C17 C22 C24 -59.2(3) . . . . ?
C15 C13 C9 C4 -99.6(2) . . . . ?
C15 C13 C9 C8 80.1(2) . . . . ?
C27 C25 C21 C16 96.9(2) . . . . ?
C27 C25 C21 C20 -81.4(2) . . . . ?
C59 C60 C55 C56 0.6(4) . . . . ?
C59 C60 C55 F1 -176.4(3) . . . . ?
C60 C59 C58 C57 0.3(5) . . . . ?
C60 C55 C56 C57 -0.6(5) . . . . ?
C62 C63 C64 C65 0.8(5) . . . . ?
C55 C56 C57 C58 0.5(5) . . . . ?
C66 C65 C64 C63 -1.1(5) . . . . ?
C61 C62 C63 C64 -1.5(5) . . . . ?
C61 C66 C65 C64 2.0(5) . . . . ?
C63 C62 C61 C66 2.4(5) . . . . ?
C63 C62 C61 F2A 178.2(3) . . . . ?
C56 C57 C58 C59 -0.3(5) . . . . ?
C65 C66 C61 C62 -2.7(5) . . . . ?
C65 C66 C61 F2A -178.5(3) . . . . ?
C58 C59 C60 C55 -0.4(4) . . . . ?
F1 C55 C56 C57 176.5(3) . . . . ?
F2B C62 C61 C66 175.6(6) . . . . ?
F2B C62 C61 F2A -8.7(7) . . . . ?
F2B C62 C63 C64 -174.9(6) . . . . ?

_olex2_date_sample_data_collection 2020-12-30
_olex2_date_sample_submission    2020-10-01
_olex2_exptl_crystal_mounting_method 'mounted on a glass capillary'
_olex2_submission_original_sample_id PL067
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 2057624'
loop_
_audit_author_name
_audit_author_address
'Pawel Loewe'
;Westfalische Wilhelms Universitat Munster
Germany
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H72 Cl N6 P S, 0.25(C6 H14)'
_chemical_formula_sum            'C55.50 H75.50 Cl N6 P S'
_chemical_formula_weight         925.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5153(3)
_cell_length_b                   20.6933(4)
_cell_length_c                   21.8690(5)
_cell_angle_alpha                97.8224(10)
_cell_angle_beta                 104.4821(10)
_cell_angle_gamma                96.7163(11)
_cell_volume                     5365.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.577
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1182 before and 0.0303 after correction. The Ratio of minimum to maximum transmission is 0.8964. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1994
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            92726
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.584
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25435
_reflns_number_total             29960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         29960
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+2.2082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{S1, Cl1A}
{Cl1, S1A}
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq, Uanis(S2A) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(P2A)
\\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(P1A) \\sim Ueq, Uanis(N7) \\sim Ueq,
Uanis(N7A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(S2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(S1) = Uanis(Cl1A)
Uanis(Cl1) = Uanis(S1A)
4. Others
 Sof(C5BA)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(H25A)=1-FVAR(1)
 Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=FVAR(1)
 Sof(Cl1A)=Sof(S1A)=Sof(P1A)=1-FVAR(2)
 Sof(Cl1)=Sof(S1)=Sof(P1)=FVAR(2)
 Sof(Cl2)=Sof(S2)=Sof(P2)=Sof(N7)=Sof(N10)=1-FVAR(3)
 Sof(Cl2A)=Sof(S2A)=Sof(P2A)=Sof(N7A)=Sof(N10A)=FVAR(3)
 Sof(C67B)=Sof(H67B)=Sof(C69B)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C68A)=
 Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(4)
 Sof(C68B)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C67A)=Sof(H67A)=Sof(C69A)=
 Sof(H69D)=Sof(H69E)=Sof(H69F)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C25(H25A), C37(H37), C40(H40),
 C49(H49), C52(H52), C64(H64), C67B(H67B), C76(H76), C79(H79), C91(H91),
 C94(H94), C103(H103), C106(H106), C67A(H67A)
5.b Secondary CH2 refined with riding coordinates:
 C110(H11D,H11E), C111(H11F,H11G)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46), C47(H47),
  C56(H56), C57(H57), C60(H60), C61(H61), C62(H62), C72(H72), C73(H73),
 C74(H74), C83(H83), C84(H84), C87(H87), C88(H88), C89(H89), C99(H99),
 C100(H100), C101(H101)
5.d Idealised Me refined as rotating group:
 C5BA(H5BA,H5BB,H5BC), C9AA(H9AA,H9AB,H9AC), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68B(H68A,H68B,H68C), C69B(H69A,H69B,
 H69C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C81(H81A,
 H81B,H81C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C),
 C96(H96A,H96B,H96C), C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C107(H10G,
 H10H,H10I), C108(H10J,H10K,H10L), C109(H10M,H10N,H10O), C69A(H69D,H69E,H69F),
 C68A(H68D,H68E,H68F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.46830(3) 0.12640(2) 0.59059(2) 0.02191(7) Uani 0.634(15) 1 d . . P A 1
Cl1A Cl 0.55531(3) 0.24964(2) 0.70981(2) 0.02350(8) Uani 0.366(15) 1 d . . P A
2
S1 S 0.55531(3) 0.24964(2) 0.70981(2) 0.02350(8) Uani 0.634(15) 1 d . . P A 1
S1A S 0.46830(3) 0.12640(2) 0.59059(2) 0.02191(7) Uani 0.366(15) 1 d . . P A 2
P1 P 0.4868(2) 0.23126(16) 0.61815(15) 0.0126(3) Uani 0.634(15) 1 d . U P A 1
P1A P 0.4800(4) 0.2211(3) 0.6094(3) 0.0135(5) Uani 0.366(15) 1 d . U P A 2
N1 N 0.36788(8) 0.25351(5) 0.59754(5) 0.01648(18) Uani 1 1 d . . . . .
N2 N 0.21267(8) 0.20754(5) 0.63386(4) 0.01548(18) Uani 1 1 d . . . . .
N3 N 0.26641(8) 0.31403(5) 0.65701(5) 0.01812(19) Uani 1 1 d . . . . .
N4 N 0.55385(8) 0.25708(5) 0.57065(5) 0.01644(18) Uani 1 1 d . . . . .
N5 N 0.62994(8) 0.20948(5) 0.48971(4) 0.01415(17) Uani 1 1 d . . . . .
N6 N 0.74390(8) 0.23343(5) 0.58545(4) 0.01669(18) Uani 1 1 d . . . . .
C1 C 0.29169(9) 0.25671(5) 0.62866(5) 0.01413(19) Uani 1 1 d . . . . .
C2 C 0.13870(10) 0.23482(6) 0.66423(6) 0.0208(2) Uani 1 1 d . . . . .
H2 H 0.0762 0.2113 0.6733 0.025 Uiso 1 1 calc R . . . .
C3 C 0.17190(11) 0.30049(7) 0.67833(6) 0.0232(2) Uani 1 1 d . . . . .
H3 H 0.1371 0.3319 0.6991 0.028 Uiso 1 1 calc R . . . .
C4 C 0.19811(9) 0.13933(6) 0.60439(5) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.22626(9) 0.09217(6) 0.64363(6) 0.0182(2) Uani 1 1 d . . . . .
C5BA C 0.2589(16) 0.3903(16) 0.4828(9) 0.066(7) Uani 0.166(11) 1 d . . P B 2
H5BA H 0.2555 0.4364 0.4777 0.098 Uiso 0.166(11) 1 calc GR . P B 2
H5BB H 0.2084 0.3610 0.4451 0.098 Uiso 0.166(11) 1 calc GR . P B 2
H5BC H 0.3354 0.3815 0.4873 0.098 Uiso 0.166(11) 1 calc GR . P B 2
C6 C 0.20834(11) 0.02657(6) 0.61338(6) 0.0235(2) Uani 1 1 d . . . . .
H6 H 0.2245 -0.0069 0.6385 0.028 Uiso 1 1 calc R . . . .
C7 C 0.16749(11) 0.00912(6) 0.54743(7) 0.0260(3) Uani 1 1 d . . . . .
H7 H 0.1576 -0.0358 0.5278 0.031 Uiso 1 1 calc R . . . .
C8 C 0.14097(11) 0.05686(6) 0.51004(6) 0.0227(2) Uani 1 1 d . . . . .
H8 H 0.1130 0.0442 0.4649 0.027 Uiso 1 1 calc R . . . .
C9 C 0.15465(9) 0.12306(6) 0.53754(5) 0.0177(2) Uani 1 1 d . . . . .
C9AA C 0.1261(15) 0.3902(15) 0.5464(7) 0.069(7) Uani 0.166(11) 1 d . . P B 2
H9AA H 0.1036 0.3709 0.5807 0.104 Uiso 0.166(11) 1 calc GR . P B 2
H9AB H 0.0721 0.3713 0.5052 0.104 Uiso 0.166(11) 1 calc GR . P B 2
H9AC H 0.1285 0.4381 0.5545 0.104 Uiso 0.166(11) 1 calc GR . P B 2
C10 C 0.27537(10) 0.10980(7) 0.71597(6) 0.0216(2) Uani 1 1 d . . . . .
H10 H 0.2937 0.1590 0.7276 0.026 Uiso 1 1 calc R . . . .
C11 C 0.38308(11) 0.08127(7) 0.73863(6) 0.0263(3) Uani 1 1 d . . . . .
H11A H 0.3665 0.0329 0.7294 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.4145 0.0961 0.7849 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.4372 0.0965 0.7161 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.19099(13) 0.08624(11) 0.75122(8) 0.0469(5) Uani 1 1 d . . . . .
H12A H 0.1269 0.1099 0.7418 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.2265 0.0951 0.7975 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.1654 0.0387 0.7370 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.12384(10) 0.17385(6) 0.49480(6) 0.0205(2) Uani 1 1 d . . . . .
H13 H 0.1329 0.2176 0.5230 0.025 Uiso 1 1 calc R . . . .
C14 C 0.20122(12) 0.18054(8) 0.45102(6) 0.0293(3) Uani 1 1 d . . . . .
H14A H 0.2790 0.1912 0.4771 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.1831 0.2159 0.4264 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.1910 0.1388 0.4215 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.00169(11) 0.15661(7) 0.45421(7) 0.0277(3) Uani 1 1 d . . . . .
H15A H -0.0071 0.1166 0.4226 0.042 Uiso 1 1 calc GR . . . .
H15B H -0.0187 0.1933 0.4320 0.042 Uiso 1 1 calc GR . . . .
H15C H -0.0471 0.1490 0.4821 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.33031(11) 0.37782(6) 0.66108(6) 0.0212(2) Uani 1 1 d . . . . .
C17 C 0.40885(11) 0.40684(6) 0.71880(6) 0.0234(2) Uani 1 1 d . . . . .
C18 C 0.47485(12) 0.46637(7) 0.71928(8) 0.0315(3) Uani 1 1 d . . . . .
H18 H 0.5293 0.4875 0.7576 0.038 Uiso 1 1 calc R . . . .
C19 C 0.46214(14) 0.49499(7) 0.66494(8) 0.0369(3) Uani 1 1 d . . . . .
H19 H 0.5091 0.5349 0.6660 0.044 Uiso 1 1 calc R . . . .
C20 C 0.38173(15) 0.46610(7) 0.60918(8) 0.0373(3) Uani 1 1 d . . . . .
H20 H 0.3730 0.4869 0.5725 0.045 Uiso 1 1 calc R . . . .
C21 C 0.31315(13) 0.40687(7) 0.60595(7) 0.0288(3) Uani 1 1 d . . . . .
C22 C 0.41939(12) 0.37730(7) 0.77951(7) 0.0267(3) Uani 1 1 d . . . . .
H22 H 0.3899 0.3290 0.7668 0.032 Uiso 1 1 calc R . . . .
C23 C 0.54036(13) 0.38551(8) 0.82092(8) 0.0366(3) Uani 1 1 d . . . . .
H23A H 0.5875 0.3692 0.7945 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.5433 0.3602 0.8559 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.5675 0.4323 0.8388 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.34759(13) 0.40876(8) 0.81915(7) 0.0330(3) Uani 1 1 d . . . . .
H24A H 0.3738 0.4564 0.8311 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.3538 0.3892 0.8580 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.2694 0.4007 0.7937 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.22211(15) 0.37740(8) 0.54491(7) 0.0369(3) Uani 1 1 d . . . . .
H25 H 0.1831 0.3354 0.5525 0.044 Uiso 0.834(11) 1 calc R . P B 1
H25A H 0.2162 0.3285 0.5433 0.044 Uiso 0.166(11) 1 calc R . P B 2
C26 C 0.1329(2) 0.42485(16) 0.53022(16) 0.0448(8) Uani 0.834(11) 1 d . . P B 1
H26A H 0.1060 0.4362 0.5681 0.067 Uiso 0.834(11) 1 calc GR . P B 1
H26B H 0.0700 0.4027 0.4941 0.067 Uiso 0.834(11) 1 calc GR . P B 1
H26C H 0.1672 0.4652 0.5193 0.067 Uiso 0.834(11) 1 calc GR . P B 1
C27 C 0.2653(3) 0.36059(19) 0.48805(16) 0.0495(8) Uani 0.834(11) 1 d . . P B 1
H27A H 0.3041 0.4008 0.4793 0.074 Uiso 0.834(11) 1 calc GR . P B 1
H27B H 0.2028 0.3409 0.4507 0.074 Uiso 0.834(11) 1 calc GR . P B 1
H27C H 0.3175 0.3291 0.4968 0.074 Uiso 0.834(11) 1 calc GR . P B 1
C28 C 0.63546(9) 0.23379(5) 0.55218(5) 0.01325(19) Uani 1 1 d . . . . .
C29 C 0.73323(10) 0.19508(6) 0.48453(5) 0.0192(2) Uani 1 1 d . . . . .
H29 H 0.7509 0.1782 0.4463 0.023 Uiso 1 1 calc R . . . .
C30 C 0.80338(10) 0.20954(7) 0.54375(5) 0.0209(2) Uani 1 1 d . . . . .
H30 H 0.8799 0.2044 0.5551 0.025 Uiso 1 1 calc R . . . .
C31 C 0.53789(9) 0.21299(6) 0.43614(5) 0.0148(2) Uani 1 1 d . . . . .
C32 C 0.46670(9) 0.15504(6) 0.40303(5) 0.0167(2) Uani 1 1 d . . . . .
C33 C 0.38219(10) 0.16129(7) 0.34943(6) 0.0225(2) Uani 1 1 d . . . . .
H33 H 0.3327 0.1230 0.3249 0.027 Uiso 1 1 calc R . . . .
C34 C 0.36924(11) 0.22215(7) 0.33141(6) 0.0257(3) Uani 1 1 d . . . . .
H34 H 0.3103 0.2253 0.2954 0.031 Uiso 1 1 calc R . . . .
C35 C 0.44171(11) 0.27844(7) 0.36553(6) 0.0249(3) Uani 1 1 d . . . . .
H35 H 0.4318 0.3199 0.3528 0.030 Uiso 1 1 calc R . . . .
C36 C 0.52907(10) 0.27507(6) 0.41834(5) 0.0193(2) Uani 1 1 d . . . . .
C37 C 0.48228(10) 0.08786(6) 0.42100(6) 0.0213(2) Uani 1 1 d . . . . .
H37 H 0.5372 0.0950 0.4642 0.026 Uiso 1 1 calc R . . . .
C38 C 0.53160(14) 0.04840(7) 0.37299(8) 0.0344(3) Uani 1 1 d . . . . .
H38A H 0.4801 0.0418 0.3300 0.052 Uiso 1 1 calc GR . . . .
H38B H 0.5426 0.0054 0.3854 0.052 Uiso 1 1 calc GR . . . .
H38C H 0.6036 0.0728 0.3730 0.052 Uiso 1 1 calc GR . . . .
C39 C 0.37389(12) 0.04805(7) 0.42501(7) 0.0295(3) Uani 1 1 d . . . . .
H39A H 0.3460 0.0721 0.4580 0.044 Uiso 1 1 calc GR . . . .
H39B H 0.3885 0.0050 0.4361 0.044 Uiso 1 1 calc GR . . . .
H39C H 0.3179 0.0416 0.3835 0.044 Uiso 1 1 calc GR . . . .
C40 C 0.61400(12) 0.33623(6) 0.45260(6) 0.0254(3) Uani 1 1 d . . . . .
H40 H 0.6687 0.3227 0.4885 0.030 Uiso 1 1 calc R . . . .
C41 C 0.67958(14) 0.36114(7) 0.40766(7) 0.0332(3) Uani 1 1 d . . . . .
H41A H 0.7148 0.3254 0.3907 0.050 Uiso 1 1 calc GR . . . .
H41B H 0.7374 0.3984 0.4314 0.050 Uiso 1 1 calc GR . . . .
H41C H 0.6285 0.3755 0.3721 0.050 Uiso 1 1 calc GR . . . .
C42 C 0.56054(16) 0.39041(8) 0.48220(8) 0.0389(4) Uani 1 1 d . . . . .
H42A H 0.5052 0.4044 0.4483 0.058 Uiso 1 1 calc GR . . . .
H42B H 0.6183 0.4282 0.5046 0.058 Uiso 1 1 calc GR . . . .
H42C H 0.5237 0.3735 0.5128 0.058 Uiso 1 1 calc GR . . . .
C43 C 0.80007(9) 0.25594(6) 0.65249(5) 0.0190(2) Uani 1 1 d . . . . .
C44 C 0.83319(10) 0.20783(7) 0.68918(5) 0.0211(2) Uani 1 1 d . . . . .
C45 C 0.90657(11) 0.23035(8) 0.75017(6) 0.0283(3) Uani 1 1 d . . . . .
H45 H 0.9329 0.1992 0.7761 0.034 Uiso 1 1 calc R . . . .
C46 C 0.94153(11) 0.29707(8) 0.77342(6) 0.0316(3) Uani 1 1 d . . . . .
H46 H 0.9933 0.3112 0.8144 0.038 Uiso 1 1 calc R . . . .
C47 C 0.90128(12) 0.34323(8) 0.73716(6) 0.0295(3) Uani 1 1 d . . . . .
H47 H 0.9226 0.3889 0.7546 0.035 Uiso 1 1 calc R . . . .
C48 C 0.82971(11) 0.32373(7) 0.67527(6) 0.0238(3) Uani 1 1 d . . . . .
C49 C 0.79018(10) 0.13474(7) 0.66603(6) 0.0225(2) Uani 1 1 d . . . . .
H49 H 0.7305 0.1299 0.6248 0.027 Uiso 1 1 calc R . . . .
C50 C 0.88182(12) 0.09598(8) 0.65288(8) 0.0351(3) Uani 1 1 d . . . . .
H50A H 0.9129 0.1141 0.6208 0.053 Uiso 1 1 calc GR . . . .
H50B H 0.8498 0.0494 0.6368 0.053 Uiso 1 1 calc GR . . . .
H50C H 0.9412 0.0997 0.6927 0.053 Uiso 1 1 calc GR . . . .
C51 C 0.73731(12) 0.10574(7) 0.71435(7) 0.0290(3) Uani 1 1 d . . . . .
H51A H 0.7952 0.1070 0.7542 0.043 Uiso 1 1 calc GR . . . .
H51B H 0.7022 0.0599 0.6965 0.043 Uiso 1 1 calc GR . . . .
H51C H 0.6806 0.1318 0.7232 0.043 Uiso 1 1 calc GR . . . .
C52 C 0.78822(12) 0.37399(7) 0.63427(7) 0.0292(3) Uani 1 1 d . . . . .
H52 H 0.7151 0.3528 0.6036 0.035 Uiso 1 1 calc R . . . .
C53 C 0.76808(17) 0.43623(9) 0.67317(9) 0.0466(4) Uani 1 1 d . . . . .
H53A H 0.7168 0.4240 0.6985 0.070 Uiso 1 1 calc GR . . . .
H53B H 0.7352 0.4650 0.6440 0.070 Uiso 1 1 calc GR . . . .
H53C H 0.8393 0.4596 0.7020 0.070 Uiso 1 1 calc GR . . . .
C54 C 0.86938(16) 0.39132(9) 0.59463(8) 0.0427(4) Uani 1 1 d . . . . .
H54A H 0.9428 0.4110 0.6235 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.8408 0.4229 0.5675 0.064 Uiso 1 1 calc GR . . . .
H54C H 0.8764 0.3511 0.5675 0.064 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.3326(3) 0.85907(17) 0.91471(15) 0.0250(4) Uani 0.597(12) 1 d . U P C 2
Cl2A Cl 0.3394(4) 0.7080(3) 0.91878(17) 0.0188(5) Uani 0.403(12) 1 d . U P C 1
S2 S 0.3306(3) 0.7013(2) 0.91919(16) 0.0312(6) Uani 0.597(12) 1 d . U P C 2
S2A S 0.3073(5) 0.8632(2) 0.9106(3) 0.0270(6) Uani 0.403(12) 1 d . U P C 1
P2 P 0.2392(3) 0.77077(18) 0.92127(19) 0.0108(3) Uani 0.597(12) 1 d . U P C 2
P2A P 0.2334(5) 0.7801(2) 0.9196(3) 0.0115(5) Uani 0.403(12) 1 d . U P C 1
N7 N 0.1997(3) 0.7861(2) 0.98567(17) 0.0138(6) Uani 0.597(12) 1 d . U P C 2
N7A N 0.1962(4) 0.7700(3) 0.9835(2) 0.0082(8) Uani 0.403(12) 1 d . U P C 1
N8 N 0.35635(7) 0.80700(5) 1.08193(4) 0.01290(17) Uani 1 1 d . . . . .
N9 N 0.20077(7) 0.74839(5) 1.08391(4) 0.01262(17) Uani 1 1 d . . . . .
N10 N 0.1256(7) 0.7661(3) 0.8651(4) 0.0158(9) Uani 0.597(12) 1 d . . P C 2
N10A N 0.1208(10) 0.7482(4) 0.8647(6) 0.0129(12) Uani 0.403(12) 1 d . . P C 1
N11 N 0.13634(8) 0.72670(5) 0.75482(4) 0.01689(19) Uani 1 1 d . . . . .
N12 N -0.01687(8) 0.75577(5) 0.77189(4) 0.01432(17) Uani 1 1 d . . . . .
C55 C 0.25114(9) 0.77887(5) 1.04394(5) 0.01209(18) Uani 1 1 d . . . . .
C56 C 0.36833(9) 0.79339(6) 1.14408(5) 0.0163(2) Uani 1 1 d . . . . .
H56 H 0.4329 0.8072 1.1793 0.020 Uiso 1 1 calc R . . . .
C57 C 0.27286(9) 0.75758(6) 1.14524(5) 0.0154(2) Uani 1 1 d . . . . .
H57 H 0.2572 0.7414 1.1812 0.018 Uiso 1 1 calc R . . . .
C58 C 0.43313(9) 0.85967(5) 1.07167(5) 0.01345(19) Uani 1 1 d . . . . .
C59 C 0.53356(9) 0.84573(6) 1.06006(5) 0.0151(2) Uani 1 1 d . . . . .
C60 C 0.61106(10) 0.89915(6) 1.05780(6) 0.0203(2) Uani 1 1 d . . . . .
H60 H 0.6804 0.8913 1.0504 0.024 Uiso 1 1 calc R . . . .
C61 C 0.58890(11) 0.96312(6) 1.06611(6) 0.0231(2) Uani 1 1 d . . . . .
H61 H 0.6425 0.9987 1.0640 0.028 Uiso 1 1 calc R . . . .
C62 C 0.48869(11) 0.97535(6) 1.07747(6) 0.0227(2) Uani 1 1 d . . . . .
H62 H 0.4737 1.0194 1.0826 0.027 Uiso 1 1 calc R . . . .
C63 C 0.40925(10) 0.92403(6) 1.08145(6) 0.0191(2) Uani 1 1 d . . . . .
C64 C 0.56101(10) 0.77628(6) 1.05151(6) 0.0202(2) Uani 1 1 d . . . . .
H64 H 0.4896 0.7448 1.0418 0.024 Uiso 1 1 calc R . . . .
C65 C 0.61160(11) 0.76358(7) 0.99495(7) 0.0290(3) Uani 1 1 d . . . . .
H65A H 0.5598 0.7716 0.9560 0.044 Uiso 1 1 calc GR . . . .
H65B H 0.6248 0.7177 0.9889 0.044 Uiso 1 1 calc GR . . . .
H65C H 0.6826 0.7934 1.0037 0.044 Uiso 1 1 calc GR . . . .
C66 C 0.63880(12) 0.76330(8) 1.11340(8) 0.0321(3) Uani 1 1 d . . . . .
H66A H 0.7082 0.7950 1.1251 0.048 Uiso 1 1 calc GR . . . .
H66B H 0.6559 0.7183 1.1066 0.048 Uiso 1 1 calc GR . . . .
H66C H 0.6020 0.7683 1.1480 0.048 Uiso 1 1 calc GR . . . .
C67B C 0.2875(14) 0.9431(8) 1.0815(10) 0.017(3) Uani 0.190(16) 1 d . . P D 2
H67B H 0.2319 0.9015 1.0674 0.020 Uiso 0.190(16) 1 calc R . P D 2
C68B C 0.2316(3) 0.9696(3) 1.05006(16) 0.0303(8) Uani 0.810(16) 1 d . . P D 1
H68A H 0.2714 1.0121 1.0466 0.045 Uiso 0.810(16) 1 calc GR . P D 1
H68B H 0.1629 0.9766 1.0621 0.045 Uiso 0.810(16) 1 calc GR . P D 1
H68C H 0.2126 0.9399 1.0087 0.045 Uiso 0.810(16) 1 calc GR . P D 1
C69B C 0.304(2) 0.9650(12) 1.1518(11) 0.038(4) Uani 0.190(16) 1 d . . P D 2
H69A H 0.3224 0.9285 1.1746 0.057 Uiso 0.190(16) 1 calc GR . P D 2
H69B H 0.2343 0.9782 1.1590 0.057 Uiso 0.190(16) 1 calc GR . P D 2
H69C H 0.3643 1.0026 1.1678 0.057 Uiso 0.190(16) 1 calc GR . P D 2
C70 C 0.08848(9) 0.71320(6) 1.06749(5) 0.0149(2) Uani 1 1 d . . . . .
C71 C -0.00102(9) 0.74903(6) 1.06081(5) 0.0187(2) Uani 1 1 d . . . . .
C72 C -0.10753(10) 0.71352(7) 1.05173(6) 0.0243(3) Uani 1 1 d . . . . .
H72 H -0.1700 0.7363 1.0469 0.029 Uiso 1 1 calc R . . . .
C73 C -0.12356(10) 0.64598(7) 1.04970(6) 0.0260(3) Uani 1 1 d . . . . .
H73 H -0.1964 0.6230 1.0446 0.031 Uiso 1 1 calc R . . . .
C74 C -0.03426(11) 0.61163(7) 1.05511(6) 0.0240(2) Uani 1 1 d . . . . .
H74 H -0.0467 0.5651 1.0528 0.029 Uiso 1 1 calc R . . . .
C75 C 0.07406(10) 0.64445(6) 1.06389(5) 0.0185(2) Uani 1 1 d . . . . .
C76 C 0.01243(10) 0.82284(7) 1.06090(7) 0.0238(2) Uani 1 1 d . . . . .
H76 H 0.0942 0.8404 1.0740 0.029 Uiso 1 1 calc R . . . .
C77 C -0.03663(13) 0.83672(8) 0.99332(7) 0.0321(3) Uani 1 1 d . . . . .
H77A H -0.0010 0.8138 0.9635 0.048 Uiso 1 1 calc GR . . . .
H77B H -0.0230 0.8844 0.9935 0.048 Uiso 1 1 calc GR . . . .
H77C H -0.1173 0.8209 0.9798 0.048 Uiso 1 1 calc GR . . . .
C78 C -0.04109(13) 0.86015(8) 1.10765(7) 0.0338(3) Uani 1 1 d . . . . .
H78A H -0.1221 0.8456 1.0943 0.051 Uiso 1 1 calc GR . . . .
H78B H -0.0252 0.9077 1.1077 0.051 Uiso 1 1 calc GR . . . .
H78C H -0.0102 0.8511 1.1509 0.051 Uiso 1 1 calc GR . . . .
C79 C 0.17084(11) 0.60611(6) 1.06606(7) 0.0242(3) Uani 1 1 d . . . . .
H79 H 0.2411 0.6364 1.0908 0.029 Uiso 1 1 calc R . . . .
C80 C 0.17934(17) 0.58567(9) 0.99798(9) 0.0446(4) Uani 1 1 d . . . . .
H80A H 0.1101 0.5572 0.9723 0.067 Uiso 1 1 calc GR . . . .
H80B H 0.2425 0.5615 0.9991 0.067 Uiso 1 1 calc GR . . . .
H80C H 0.1909 0.6252 0.9788 0.067 Uiso 1 1 calc GR . . . .
C81 C 0.16229(14) 0.54561(9) 1.09857(9) 0.0410(4) Uani 1 1 d . . . . .
H81A H 0.1571 0.5593 1.1423 0.061 Uiso 1 1 calc GR . . . .
H81B H 0.2288 0.5245 1.1001 0.061 Uiso 1 1 calc GR . . . .
H81C H 0.0955 0.5142 1.0742 0.061 Uiso 1 1 calc GR . . . .
C82 C 0.09004(9) 0.74834(5) 0.80325(5) 0.01359(19) Uani 1 1 d . . . . .
C83 C 0.05699(10) 0.71938(8) 0.69558(6) 0.0264(3) Uani 1 1 d . . . . .
H83 H 0.0679 0.7043 0.6549 0.032 Uiso 1 1 calc R . . . .
C84 C -0.03702(10) 0.73742(7) 0.70622(5) 0.0221(2) Uani 1 1 d . . . . .
H84 H -0.1047 0.7376 0.6747 0.027 Uiso 1 1 calc R . . . .
C85 C 0.24254(9) 0.70425(6) 0.76069(5) 0.0167(2) Uani 1 1 d . . . . .
C86 C 0.33553(10) 0.74981(6) 0.76234(5) 0.0177(2) Uani 1 1 d . . . . .
C87 C 0.43640(10) 0.72573(7) 0.76646(6) 0.0231(2) Uani 1 1 d . . . . .
H87 H 0.5018 0.7551 0.7682 0.028 Uiso 1 1 calc R . . . .
C88 C 0.44207(11) 0.65963(8) 0.76802(6) 0.0274(3) Uani 1 1 d . . . . .
H88 H 0.5115 0.6443 0.7711 0.033 Uiso 1 1 calc R . . . .
C89 C 0.34846(11) 0.61560(7) 0.76517(6) 0.0259(3) Uani 1 1 d . . . . .
H89 H 0.3541 0.5703 0.7659 0.031 Uiso 1 1 calc R . . . .
C90 C 0.24572(10) 0.63703(6) 0.76122(6) 0.0211(2) Uani 1 1 d . . . . .
C91 C 0.32588(10) 0.82093(6) 0.75589(6) 0.0214(2) Uani 1 1 d . . . . .
H91 H 0.2692 0.8350 0.7779 0.026 Uiso 1 1 calc R . . . .
C92 C 0.43536(12) 0.86860(7) 0.78574(7) 0.0300(3) Uani 1 1 d . . . . .
H92A H 0.4664 0.8624 0.8300 0.045 Uiso 1 1 calc GR . . . .
H92B H 0.4211 0.9141 0.7855 0.045 Uiso 1 1 calc GR . . . .
H92C H 0.4888 0.8598 0.7608 0.045 Uiso 1 1 calc GR . . . .
C93 C 0.28413(13) 0.82642(8) 0.68479(6) 0.0317(3) Uani 1 1 d . . . . .
H93A H 0.3388 0.8132 0.6623 0.048 Uiso 1 1 calc GR . . . .
H93B H 0.2747 0.8722 0.6810 0.048 Uiso 1 1 calc GR . . . .
H93C H 0.2123 0.7974 0.6657 0.048 Uiso 1 1 calc GR . . . .
C94 C 0.14288(12) 0.58774(7) 0.75650(7) 0.0307(3) Uani 1 1 d . . . . .
H94 H 0.0776 0.6121 0.7519 0.037 Uiso 1 1 calc R . . . .
C95 C 0.1192(2) 0.53453(14) 0.69708(13) 0.0890(10) Uani 1 1 d . . . . .
H95A H 0.1063 0.5552 0.6587 0.134 Uiso 1 1 calc GR . . . .
H95B H 0.0526 0.5032 0.6948 0.134 Uiso 1 1 calc GR . . . .
H95C H 0.1833 0.5110 0.6996 0.134 Uiso 1 1 calc GR . . . .
C96 C 0.15299(18) 0.55603(11) 0.81579(11) 0.0579(5) Uani 1 1 d . . . . .
H96A H 0.2163 0.5316 0.8213 0.087 Uiso 1 1 calc GR . . . .
H96B H 0.0841 0.5256 0.8110 0.087 Uiso 1 1 calc GR . . . .
H96C H 0.1651 0.5904 0.8535 0.087 Uiso 1 1 calc GR . . . .
C97 C -0.09851(9) 0.77604(6) 0.80301(5) 0.0147(2) Uani 1 1 d . . . . .
C98 C -0.16712(9) 0.72713(6) 0.82008(5) 0.0165(2) Uani 1 1 d . . . . .
C99 C -0.25170(10) 0.74727(6) 0.84599(6) 0.0197(2) Uani 1 1 d . . . . .
H99 H -0.2999 0.7155 0.8582 0.024 Uiso 1 1 calc R . . . .
C100 C -0.26613(10) 0.81302(7) 0.85412(6) 0.0215(2) Uani 1 1 d . . . . .
H100 H -0.3255 0.8257 0.8705 0.026 Uiso 1 1 calc R . . . .
C101 C -0.19428(10) 0.86046(6) 0.83843(6) 0.0214(2) Uani 1 1 d . . . . .
H101 H -0.2040 0.9055 0.8452 0.026 Uiso 1 1 calc R . . . .
C102 C -0.10798(9) 0.84296(6) 0.81290(6) 0.0179(2) Uani 1 1 d . . . . .
C103 C -0.14727(10) 0.65581(6) 0.81406(6) 0.0200(2) Uani 1 1 d . . . . .
H103 H -0.0919 0.6509 0.7884 0.024 Uiso 1 1 calc R . . . .
C104 C -0.25326(12) 0.60711(7) 0.77918(8) 0.0315(3) Uani 1 1 d . . . . .
H10A H -0.3081 0.6097 0.8042 0.047 Uiso 1 1 calc GR . . . .
H10B H -0.2352 0.5622 0.7741 0.047 Uiso 1 1 calc GR . . . .
H10C H -0.2845 0.6182 0.7368 0.047 Uiso 1 1 calc GR . . . .
C105 C -0.09576(13) 0.63979(7) 0.88044(7) 0.0317(3) Uani 1 1 d . . . . .
H10D H -0.0273 0.6712 0.9016 0.048 Uiso 1 1 calc GR . . . .
H10E H -0.0779 0.5948 0.8759 0.048 Uiso 1 1 calc GR . . . .
H10F H -0.1491 0.6431 0.9063 0.048 Uiso 1 1 calc GR . . . .
C106 C -0.02594(10) 0.89527(6) 0.79869(6) 0.0223(2) Uani 1 1 d . . . . .
H106 H 0.0283 0.8721 0.7808 0.027 Uiso 1 1 calc R . . . .
C107 C -0.08404(14) 0.93352(10) 0.74858(9) 0.0464(5) Uani 1 1 d . . . . .
H10G H -0.1217 0.9029 0.7087 0.070 Uiso 1 1 calc GR . . . .
H10H H -0.0285 0.9664 0.7405 0.070 Uiso 1 1 calc GR . . . .
H10I H -0.1392 0.9559 0.7644 0.070 Uiso 1 1 calc GR . . . .
C108 C 0.04018(15) 0.94151(8) 0.86034(8) 0.0429(4) Uani 1 1 d . . . . .
H10J H -0.0107 0.9658 0.8784 0.064 Uiso 1 1 calc GR . . . .
H10K H 0.0965 0.9728 0.8510 0.064 Uiso 1 1 calc GR . . . .
H10L H 0.0773 0.9156 0.8913 0.064 Uiso 1 1 calc GR . . . .
C109 C 0.42507(13) 0.40706(7) 0.09196(7) 0.0299(3) Uani 1 1 d . . . . .
H10M H 0.3469 0.3962 0.0664 0.045 Uiso 1 1 calc GR . . . .
H10N H 0.4323 0.4429 0.1277 0.045 Uiso 1 1 calc GR . . . .
H10O H 0.4490 0.3680 0.1087 0.045 Uiso 1 1 calc GR . . . .
C110 C 0.49799(12) 0.42892(7) 0.05005(6) 0.0252(3) Uani 1 1 d . . . . .
H11D H 0.4955 0.3913 0.0162 0.030 Uiso 1 1 calc R . . . .
H11E H 0.5763 0.4416 0.0766 0.030 Uiso 1 1 calc R . . . .
C111 C 0.46112(11) 0.48682(6) 0.01871(6) 0.0221(2) Uani 1 1 d . . . . .
H11F H 0.3852 0.4727 -0.0107 0.027 Uiso 1 1 calc R . . . .
H11G H 0.4570 0.5229 0.0523 0.027 Uiso 1 1 calc R . . . .
C67A C 0.3061(3) 0.9389(2) 1.1011(2) 0.0190(6) Uani 0.810(16) 1 d . . P D 1
H67A H 0.2631 0.8960 1.1039 0.023 Uiso 0.810(16) 1 calc R . P D 1
C69A C 0.3349(3) 0.9829(2) 1.16704(18) 0.0253(6) Uani 0.810(16) 1 d . . P D 1
H69D H 0.3850 0.9630 1.1985 0.038 Uiso 0.810(16) 1 calc GR . P D 1
H69E H 0.2662 0.9874 1.1800 0.038 Uiso 0.810(16) 1 calc GR . P D 1
H69F H 0.3718 1.0267 1.1648 0.038 Uiso 0.810(16) 1 calc GR . P D 1
C68A C 0.2437(11) 0.9929(9) 1.0425(6) 0.022(2) Uani 0.190(16) 1 d . . P D 2
H68D H 0.2988 1.0333 1.0539 0.033 Uiso 0.190(16) 1 calc GR . P D 2
H68E H 0.1738 1.0029 1.0512 0.033 Uiso 0.190(16) 1 calc GR . P D 2
H68F H 0.2299 0.9751 0.9969 0.033 Uiso 0.190(16) 1 calc GR . P D 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
Cl1 P1 2.141(3) . ?
Cl1A P1A 2.132(5) . ?
P1 N1 1.585(3) . ?
P1 N4 1.597(3) . ?
P1A N1 1.603(5) . ?
P1A N4 1.590(5) . ?
N1 C1 1.3054(14) . ?
N2 C1 1.3707(14) . ?
N2 C2 1.3944(14) . ?
N2 C4 1.4403(15) . ?
N3 C1 1.3699(14) . ?
N3 C3 1.3889(15) . ?
N3 C16 1.4405(16) . ?
N4 C28 1.3065(14) . ?
N5 C28 1.3719(13) . ?
N5 C29 1.3881(14) . ?
N5 C31 1.4398(14) . ?
N6 C28 1.3716(14) . ?
N6 C30 1.3903(14) . ?
N6 C43 1.4432(14) . ?
C2 C3 1.3431(18) . ?
C4 C5 1.4037(16) . ?
C4 C9 1.4041(15) . ?
C5 C6 1.3931(18) . ?
C5 C10 1.5224(16) . ?
C5BA C25 1.584(16) . ?
C6 C7 1.3849(18) . ?
C7 C8 1.3839(19) . ?
C8 C9 1.3917(17) . ?
C9 C13 1.5197(16) . ?
C9AA C25 1.267(16) . ?
C10 C11 1.5307(18) . ?
C10 C12 1.5285(19) . ?
C13 C14 1.5303(18) . ?
C13 C15 1.5361(17) . ?
C16 C17 1.3983(18) . ?
C16 C21 1.3997(18) . ?
C17 C18 1.3979(19) . ?
C17 C22 1.5185(19) . ?
C18 C19 1.381(2) . ?
C19 C20 1.380(2) . ?
C20 C21 1.394(2) . ?
C21 C25 1.519(2) . ?
C22 C23 1.5340(19) . ?
C22 C24 1.535(2) . ?
C25 C26 1.574(4) . ?
C25 C27 1.491(4) . ?
C29 C30 1.3424(16) . ?
C31 C32 1.3954(16) . ?
C31 C36 1.4007(16) . ?
C32 C33 1.4009(16) . ?
C32 C37 1.5162(17) . ?
C33 C34 1.385(2) . ?
C34 C35 1.383(2) . ?
C35 C36 1.3936(17) . ?
C36 C40 1.5237(18) . ?
C37 C38 1.5357(19) . ?
C37 C39 1.5311(18) . ?
C40 C41 1.5322(19) . ?
C40 C42 1.523(2) . ?
C43 C44 1.3981(18) . ?
C43 C48 1.3961(18) . ?
C44 C45 1.3992(16) . ?
C44 C49 1.5159(19) . ?
C45 C46 1.383(2) . ?
C46 C47 1.384(2) . ?
C47 C48 1.3990(17) . ?
C48 C52 1.517(2) . ?
C49 C50 1.5358(19) . ?
C49 C51 1.5312(18) . ?
C52 C53 1.527(2) . ?
C52 C54 1.534(2) . ?
Cl2 P2 2.093(5) . ?
Cl2A P2A 2.110(7) . ?
S2 P2 1.942(5) . ?
S2A P2A 1.914(8) . ?
P2 N7 1.610(6) . ?
P2 N10 1.613(9) . ?
P2A N7A 1.610(8) . ?
P2A N10A 1.608(13) . ?
N7 C55 1.313(3) . ?
N7A C55 1.305(5) . ?
N8 C55 1.3802(13) . ?
N8 C56 1.4004(13) . ?
N8 C58 1.4461(13) . ?
N9 C55 1.3755(13) . ?
N9 C57 1.3908(13) . ?
N9 C70 1.4391(13) . ?
N10 C82 1.299(8) . ?
N10A C82 1.303(12) . ?
N11 C82 1.3771(14) . ?
N11 C83 1.3984(14) . ?
N11 C85 1.4402(14) . ?
N12 C82 1.3792(13) . ?
N12 C84 1.3850(14) . ?
N12 C97 1.4329(14) . ?
C56 C57 1.3381(15) . ?
C58 C59 1.3971(15) . ?
C58 C63 1.3988(16) . ?
C59 C60 1.3977(16) . ?
C59 C64 1.5144(16) . ?
C60 C61 1.3812(18) . ?
C61 C62 1.3826(18) . ?
C62 C63 1.3947(17) . ?
C63 C67B 1.618(16) . ?
C63 C67A 1.510(4) . ?
C64 C65 1.5303(18) . ?
C64 C66 1.5339(18) . ?
C67B C69B 1.498(19) . ?
C67B C68A 1.490(16) . ?
C68B C67A 1.527(4) . ?
C70 C71 1.4026(16) . ?
C70 C75 1.4020(17) . ?
C71 C72 1.3982(16) . ?
C71 C76 1.5167(18) . ?
C72 C73 1.382(2) . ?
C73 C74 1.3823(19) . ?
C74 C75 1.3982(16) . ?
C75 C79 1.5182(17) . ?
C76 C77 1.5319(19) . ?
C76 C78 1.5292(19) . ?
C79 C80 1.525(2) . ?
C79 C81 1.527(2) . ?
C83 C84 1.3393(17) . ?
C85 C86 1.3992(17) . ?
C85 C90 1.3977(18) . ?
C86 C87 1.3973(16) . ?
C86 C91 1.5134(18) . ?
C87 C88 1.383(2) . ?
C88 C89 1.380(2) . ?
C89 C90 1.3949(17) . ?
C90 C94 1.5184(19) . ?
C91 C92 1.5289(18) . ?
C91 C93 1.5360(17) . ?
C94 C95 1.527(2) . ?
C94 C96 1.516(2) . ?
C97 C98 1.4003(16) . ?
C97 C102 1.3959(16) . ?
C98 C99 1.3978(16) . ?
C98 C103 1.5187(17) . ?
C99 C100 1.3870(18) . ?
C100 C101 1.3891(18) . ?
C101 C102 1.3954(16) . ?
C102 C106 1.5211(17) . ?
C103 C104 1.5262(18) . ?
C103 C105 1.5317(18) . ?
C106 C107 1.5259(19) . ?
C106 C108 1.524(2) . ?
C109 C110 1.5205(19) . ?
C110 C111 1.5208(17) . ?
C111 C111 1.520(2) 2_665 ?
C67A C69A 1.532(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 Cl1 108.79(18) . . ?
N1 P1 N4 105.61(14) . . ?
N4 P1 Cl1 101.77(17) . . ?
N1 P1A Cl1A 103.9(3) . . ?
N4 P1A Cl1A 110.0(3) . . ?
N4 P1A N1 105.1(2) . . ?
C1 N1 P1 129.41(13) . . ?
C1 N1 P1A 132.32(19) . . ?
C1 N2 C2 109.74(10) . . ?
C1 N2 C4 125.14(9) . . ?
C2 N2 C4 124.55(10) . . ?
C1 N3 C3 110.08(10) . . ?
C1 N3 C16 122.59(10) . . ?
C3 N3 C16 127.31(10) . . ?
C28 N4 P1 129.02(13) . . ?
C28 N4 P1A 124.8(2) . . ?
C28 N5 C29 110.46(9) . . ?
C28 N5 C31 123.70(9) . . ?
C29 N5 C31 124.42(9) . . ?
C28 N6 C30 109.99(9) . . ?
C28 N6 C43 130.05(10) . . ?
C30 N6 C43 119.89(10) . . ?
N1 C1 N2 129.41(10) . . ?
N1 C1 N3 124.90(10) . . ?
N3 C1 N2 105.26(9) . . ?
C3 C2 N2 107.49(10) . . ?
C2 C3 N3 107.42(11) . . ?
C5 C4 N2 118.76(10) . . ?
C5 C4 C9 123.05(11) . . ?
C9 C4 N2 118.19(10) . . ?
C4 C5 C10 123.18(11) . . ?
C6 C5 C4 116.93(11) . . ?
C6 C5 C10 119.89(11) . . ?
C7 C6 C5 121.35(12) . . ?
C8 C7 C6 120.29(12) . . ?
C7 C8 C9 121.09(11) . . ?
C4 C9 C13 123.31(11) . . ?
C8 C9 C4 117.27(11) . . ?
C8 C9 C13 119.41(11) . . ?
C5 C10 C11 112.06(11) . . ?
C5 C10 C12 111.13(11) . . ?
C12 C10 C11 109.57(12) . . ?
C9 C13 C14 111.24(11) . . ?
C9 C13 C15 111.48(10) . . ?
C14 C13 C15 109.79(10) . . ?
C17 C16 N3 118.95(11) . . ?
C17 C16 C21 123.02(12) . . ?
C21 C16 N3 118.00(11) . . ?
C16 C17 C22 122.09(12) . . ?
C18 C17 C16 117.08(13) . . ?
C18 C17 C22 120.78(12) . . ?
C19 C18 C17 121.04(14) . . ?
C20 C19 C18 120.52(14) . . ?
C19 C20 C21 120.96(14) . . ?
C16 C21 C25 122.62(12) . . ?
C20 C21 C16 117.32(13) . . ?
C20 C21 C25 120.04(13) . . ?
C17 C22 C23 113.15(13) . . ?
C17 C22 C24 109.66(11) . . ?
C23 C22 C24 109.53(12) . . ?
C9AA C25 C5BA 115.6(10) . . ?
C9AA C25 C21 113.7(7) . . ?
C21 C25 C5BA 111.9(7) . . ?
C21 C25 C26 110.59(15) . . ?
C27 C25 C21 113.6(2) . . ?
C27 C25 C26 110.09(17) . . ?
N4 C28 N5 124.09(10) . . ?
N4 C28 N6 130.85(10) . . ?
N6 C28 N5 104.76(9) . . ?
C30 C29 N5 107.09(10) . . ?
C29 C30 N6 107.69(10) . . ?
C32 C31 N5 119.19(10) . . ?
C32 C31 C36 123.74(10) . . ?
C36 C31 N5 116.98(10) . . ?
C31 C32 C33 116.43(11) . . ?
C31 C32 C37 122.64(10) . . ?
C33 C32 C37 120.85(11) . . ?
C34 C33 C32 121.38(12) . . ?
C35 C34 C33 120.36(11) . . ?
C34 C35 C36 120.86(12) . . ?
C31 C36 C40 122.09(11) . . ?
C35 C36 C31 117.19(11) . . ?
C35 C36 C40 120.65(11) . . ?
C32 C37 C38 110.03(10) . . ?
C32 C37 C39 112.89(11) . . ?
C39 C37 C38 110.00(11) . . ?
C36 C40 C41 110.75(11) . . ?
C42 C40 C36 112.28(12) . . ?
C42 C40 C41 111.83(12) . . ?
C44 C43 N6 117.06(11) . . ?
C48 C43 N6 118.91(11) . . ?
C48 C43 C44 123.59(11) . . ?
C43 C44 C45 116.68(12) . . ?
C43 C44 C49 122.67(10) . . ?
C45 C44 C49 120.62(12) . . ?
C46 C45 C44 121.32(13) . . ?
C45 C46 C47 120.16(12) . . ?
C46 C47 C48 121.09(13) . . ?
C43 C48 C47 116.95(13) . . ?
C43 C48 C52 121.54(11) . . ?
C47 C48 C52 121.50(13) . . ?
C44 C49 C50 112.36(11) . . ?
C44 C49 C51 110.39(11) . . ?
C51 C49 C50 110.45(12) . . ?
C48 C52 C53 113.06(13) . . ?
C48 C52 C54 110.18(13) . . ?
C53 C52 C54 110.87(13) . . ?
S2 P2 Cl2 108.6(2) . . ?
N7 P2 Cl2 105.7(3) . . ?
N7 P2 S2 115.5(3) . . ?
N7 P2 N10 103.1(4) . . ?
N10 P2 Cl2 102.5(3) . . ?
N10 P2 S2 120.0(4) . . ?
S2A P2A Cl2A 110.4(3) . . ?
N7A P2A Cl2A 99.5(4) . . ?
N7A P2A S2A 121.8(4) . . ?
N10A P2A Cl2A 104.7(5) . . ?
N10A P2A S2A 116.6(5) . . ?
N10A P2A N7A 101.3(6) . . ?
C55 N7 P2 128.0(3) . . ?
C55 N7A P2A 133.0(4) . . ?
C55 N8 C56 109.38(9) . . ?
C55 N8 C58 128.72(9) . . ?
C56 N8 C58 119.07(9) . . ?
C55 N9 C57 110.53(9) . . ?
C55 N9 C70 126.60(9) . . ?
C57 N9 C70 122.84(9) . . ?
C82 N10 P2 138.4(7) . . ?
C82 N10A P2A 132.5(8) . . ?
C82 N11 C83 109.62(9) . . ?
C82 N11 C85 127.88(9) . . ?
C83 N11 C85 121.85(10) . . ?
C82 N12 C84 110.85(9) . . ?
C82 N12 C97 124.74(9) . . ?
C84 N12 C97 124.32(9) . . ?
N7 C55 N8 129.8(2) . . ?
N7 C55 N9 124.6(2) . . ?
N7A C55 N8 137.7(2) . . ?
N7A C55 N9 117.2(2) . . ?
N9 C55 N8 104.82(8) . . ?
C57 C56 N8 108.06(9) . . ?
C56 C57 N9 107.21(9) . . ?
C59 C58 N8 119.12(10) . . ?
C59 C58 C63 122.56(10) . . ?
C63 C58 N8 117.88(10) . . ?
C58 C59 C60 117.33(10) . . ?
C58 C59 C64 122.61(10) . . ?
C60 C59 C64 120.04(10) . . ?
C61 C60 C59 121.37(11) . . ?
C60 C61 C62 119.96(11) . . ?
C61 C62 C63 121.08(12) . . ?
C58 C63 C67B 125.1(6) . . ?
C58 C63 C67A 121.80(19) . . ?
C62 C63 C58 117.67(11) . . ?
C62 C63 C67B 115.8(6) . . ?
C62 C63 C67A 120.34(18) . . ?
C59 C64 C65 111.01(10) . . ?
C59 C64 C66 110.90(11) . . ?
C65 C64 C66 111.16(11) . . ?
C69B C67B C63 100.7(10) . . ?
C68A C67B C63 119.1(11) . . ?
C68A C67B C69B 112.6(13) . . ?
C71 C70 N9 119.15(10) . . ?
C75 C70 N9 118.01(10) . . ?
C75 C70 C71 122.65(10) . . ?
C70 C71 C76 123.23(10) . . ?
C72 C71 C70 117.25(11) . . ?
C72 C71 C76 119.49(11) . . ?
C73 C72 C71 121.21(12) . . ?
C72 C73 C74 120.41(11) . . ?
C73 C74 C75 120.91(12) . . ?
C70 C75 C79 121.68(10) . . ?
C74 C75 C70 117.54(11) . . ?
C74 C75 C79 120.71(11) . . ?
C71 C76 C77 110.30(11) . . ?
C71 C76 C78 113.30(11) . . ?
C78 C76 C77 109.33(11) . . ?
C75 C79 C80 109.04(11) . . ?
C75 C79 C81 113.79(12) . . ?
C80 C79 C81 110.13(13) . . ?
N10 C82 N11 135.8(4) . . ?
N10 C82 N12 119.5(4) . . ?
N10A C82 N11 131.6(5) . . ?
N10A C82 N12 122.2(6) . . ?
N11 C82 N12 104.42(9) . . ?
C84 C83 N11 108.04(10) . . ?
C83 C84 N12 107.03(10) . . ?
C86 C85 N11 118.66(11) . . ?
C90 C85 N11 117.81(10) . . ?
C90 C85 C86 123.45(11) . . ?
C85 C86 C91 121.55(10) . . ?
C87 C86 C85 116.91(12) . . ?
C87 C86 C91 121.44(11) . . ?
C88 C87 C86 120.72(12) . . ?
C89 C88 C87 121.07(12) . . ?
C88 C89 C90 120.57(13) . . ?
C85 C90 C94 122.76(11) . . ?
C89 C90 C85 117.25(12) . . ?
C89 C90 C94 119.98(12) . . ?
C86 C91 C92 113.66(11) . . ?
C86 C91 C93 109.84(11) . . ?
C92 C91 C93 108.88(11) . . ?
C90 C94 C95 110.62(14) . . ?
C96 C94 C90 112.50(13) . . ?
C96 C94 C95 109.98(19) . . ?
C98 C97 N12 118.01(10) . . ?
C102 C97 N12 118.53(10) . . ?
C102 C97 C98 123.43(10) . . ?
C97 C98 C103 121.70(10) . . ?
C99 C98 C97 117.14(11) . . ?
C99 C98 C103 121.09(11) . . ?
C100 C99 C98 120.84(11) . . ?
C99 C100 C101 120.37(11) . . ?
C100 C101 C102 120.97(12) . . ?
C97 C102 C106 121.86(10) . . ?
C101 C102 C97 117.17(11) . . ?
C101 C102 C106 120.95(11) . . ?
C98 C103 C104 112.61(10) . . ?
C98 C103 C105 110.00(10) . . ?
C104 C103 C105 110.92(11) . . ?
C102 C106 C107 111.95(11) . . ?
C102 C106 C108 110.36(11) . . ?
C108 C106 C107 111.37(14) . . ?
C109 C110 C111 112.58(11) . . ?
C111 C111 C110 113.33(13) 2_665 . ?
C63 C67A C68B 110.3(3) . . ?
C63 C67A C69A 112.2(3) . . ?
C68B C67A C69A 111.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
