#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:47:51 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717667
loop_
_publ_author_name
'Killeen, Charles'
'Oliver, Allen G.'
'McIndoe, J. Scott'
_publ_section_title
;
 An electrospray-active N-heterocyclic carbene ligand for real-time
 analysis of organometallic reactions.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1365
_journal_page_last               1369
_journal_paper_doi               10.1039/d4dt03243h
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C41 H45 N2 P), 4(F6 P), 1.5(H2 O)'
_chemical_formula_sum            'C82 H93 F24 N4 O1.5 P6'
_chemical_formula_weight         1800.42
_chemical_name_common            ESIMes
_chemical_name_systematic
'1,3-dimesityl-5-(2-(triphenylphosphonio)ethyl)imidazolinium dihexafluorophosphate'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;FinalCif V128 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-10-16 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.961(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5558(5)
_cell_length_b                   21.0574(12)
_cell_length_c                   21.9139(14)
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.1365
_cell_measurement_theta_min      2.9305
_cell_volume                     4343.1(4)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material
'FinalCIF (Kratzert, 2023)/CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON-III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_radiation_source         'Incoatec Diamond micro-focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95092
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.871
_diffrn_reflns_theta_min         2.047
_diffrn_source_current           1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       rod
_exptl_crystal_F_000             1862
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-dichloroethane, hexanes'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
'Refined as an inversion twin. Twin domain ratio: 0.61:0.39.'
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         16012
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1396P)²+1.1685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2280
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                12073
_reflns_number_total             16012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03243h2.cif
_cod_data_source_block           ckjsm2302
_cod_depositor_comments          'Adding full bibliography for 7717667.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C82 H93 F24 N4 O1.50 P6'
_cod_database_code               7717667
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.3254(3) 0.61554(11) 0.53780(12) 0.0868(6) Uani 1 1 d . . . . .
N1 N 0.6200(6) 0.4580(3) 0.4606(3) 0.0648(13) Uani 1 1 d . . . . .
N2 N 0.6279(6) 0.4387(3) 0.3626(3) 0.0659(14) Uani 1 1 d . . . . .
C1 C 0.3698(9) 0.5398(4) 0.5080(4) 0.083(2) Uani 1 1 d . . . . .
H1A H 0.442247 0.519053 0.539493 0.100 Uiso 1 1 calc R U . . .
H1B H 0.283969 0.512603 0.502009 0.100 Uiso 1 1 calc R U . . .
C2 C 0.4265(8) 0.5429(4) 0.4468(4) 0.0729(18) Uani 1 1 d . . . . .
H2A H 0.507926 0.572562 0.451161 0.087 Uiso 1 1 calc R U . . .
H2B H 0.351244 0.559245 0.413753 0.087 Uiso 1 1 calc R U . . .
C3 C 0.4744(7) 0.4763(3) 0.4283(4) 0.0650(16) Uani 1 1 d . . . . .
H3 H 0.404549 0.443854 0.437508 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4890(8) 0.4712(4) 0.3599(4) 0.0755(19) Uani 1 1 d . . . . .
H4A H 0.410697 0.445760 0.336255 0.091 Uiso 1 1 calc R U . . .
H4B H 0.489675 0.513721 0.340660 0.091 Uiso 1 1 calc R U . . .
C5 C 0.6935(7) 0.4348(3) 0.4199(4) 0.0660(16) Uani 1 1 d . . . . .
H5 H 0.785514 0.416853 0.431225 0.079 Uiso 1 1 calc R U . . .
C6 C 0.2015(9) 0.6565(4) 0.4831(5) 0.083(2) Uani 1 1 d . . . . .
C7 C 0.0952(9) 0.6238(4) 0.4426(5) 0.086(2) Uani 1 1 d . . . . .
H7 H 0.096267 0.578680 0.441377 0.103 Uiso 1 1 calc R U . . .
C8 C -0.0093(10) 0.6563(5) 0.4049(6) 0.097(3) Uani 1 1 d . . . . .
H8 H -0.079982 0.633276 0.377976 0.117 Uiso 1 1 calc R U . . .
C9 C -0.0153(11) 0.7210(5) 0.4050(6) 0.101(3) Uani 1 1 d . . . . .
H9 H -0.089744 0.742628 0.378733 0.121 Uiso 1 1 calc R U . . .
C10 C 0.0885(12) 0.7550(5) 0.4437(6) 0.106(3) Uani 1 1 d . . . . .
H10 H 0.086593 0.800110 0.443343 0.127 Uiso 1 1 calc R U . . .
C11 C 0.1941(13) 0.7234(5) 0.4825(6) 0.102(3) Uani 1 1 d . . . . .
H11 H 0.263639 0.747093 0.509388 0.123 Uiso 1 1 calc R U . . .
C12 C 0.2279(16) 0.6046(7) 0.5982(7) 0.074(5) Uani 0.5 1 d G U P A 1
C13 C 0.1653(18) 0.6561(6) 0.6225(9) 0.078(5) Uani 0.5 1 d G U P A 1
H13 H 0.160916 0.696127 0.602184 0.094 Uiso 0.5 1 calc R U P A 1
C14 C 0.1092(18) 0.6492(7) 0.6766(9) 0.093(6) Uani 0.5 1 d G U P A 1
H14 H 0.066457 0.684468 0.693196 0.112 Uiso 0.5 1 calc R U P A 1
C15 C 0.1157(18) 0.5907(8) 0.7063(7) 0.094(7) Uani 0.5 1 d G U P A 1
H15 H 0.077328 0.585973 0.743236 0.113 Uiso 0.5 1 calc R U P A 1
C16 C 0.1782(18) 0.5391(6) 0.6819(7) 0.104(6) Uani 0.5 1 d G U P A 1
H16 H 0.182658 0.499135 0.702264 0.124 Uiso 0.5 1 calc R U P A 1
C17 C 0.2344(17) 0.5460(6) 0.6279(7) 0.097(5) Uani 0.5 1 d G U P A 1
H17 H 0.277118 0.510792 0.611251 0.117 Uiso 0.5 1 calc R U P A 1
C12A C 0.2695(18) 0.5950(10) 0.6124(8) 0.093(7) Uani 0.5 1 d G U P A 2
C13A C 0.1582(19) 0.6306(10) 0.6278(9) 0.102(7) Uani 0.5 1 d G U P A 2
H13A H 0.120808 0.665388 0.602589 0.122 Uiso 0.5 1 calc R U P A 2
C14A C 0.1015(17) 0.6152(11) 0.6802(9) 0.104(7) Uani 0.5 1 d G U P A 2
H14A H 0.025399 0.639519 0.690814 0.124 Uiso 0.5 1 calc R U P A 2
C15A C 0.1561(19) 0.5643(11) 0.7172(7) 0.121(10) Uani 0.5 1 d G U P A 2
H15A H 0.117413 0.553784 0.753011 0.146 Uiso 0.5 1 calc R U P A 2
C16A C 0.267(2) 0.5287(8) 0.7017(8) 0.120(7) Uani 0.5 1 d G U P A 2
H16A H 0.304837 0.493917 0.726984 0.144 Uiso 0.5 1 calc R U P A 2
C17A C 0.3242(18) 0.5441(8) 0.6493(8) 0.101(6) Uani 0.5 1 d G U P A 2
H17A H 0.400249 0.519784 0.638760 0.121 Uiso 0.5 1 calc R U P A 2
C18 C 0.4843(9) 0.6597(4) 0.5599(4) 0.083(2) Uani 1 1 d . . . . .
C19 C 0.5590(11) 0.6600(5) 0.6224(5) 0.090(2) Uani 1 1 d . . . . .
H19 H 0.520682 0.638991 0.654212 0.108 Uiso 1 1 calc R U . . .
C20 C 0.6863(11) 0.6910(5) 0.6357(5) 0.091(2) Uani 1 1 d . . . . .
H20 H 0.735822 0.690978 0.677187 0.109 Uiso 1 1 calc R U . . .
C21 C 0.7455(9) 0.7222(4) 0.5912(5) 0.082(2) Uani 1 1 d . . . . .
H21 H 0.834413 0.743115 0.602001 0.099 Uiso 1 1 calc R U . . .
C22 C 0.6731(10) 0.7230(4) 0.5295(4) 0.083(2) Uani 1 1 d . . . . .
H22 H 0.712669 0.744739 0.498498 0.099 Uiso 1 1 calc R U . . .
C23 C 0.5424(9) 0.6916(4) 0.5140(4) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.493311 0.691892 0.472428 0.097 Uiso 1 1 calc R U . . .
C24 C 0.6664(8) 0.4618(3) 0.5266(3) 0.0651(15) Uani 1 1 d . . . . .
C25 C 0.7535(9) 0.5125(4) 0.5505(4) 0.077(2) Uani 1 1 d . . . . .
C26 C 0.7821(11) 0.5187(5) 0.6141(4) 0.088(2) Uani 1 1 d . . . . .
H26 H 0.839548 0.553304 0.631383 0.106 Uiso 1 1 calc R U . . .
C27 C 0.7315(13) 0.4774(5) 0.6539(4) 0.094(3) Uani 1 1 d . . . . .
C28 C 0.6506(12) 0.4264(4) 0.6270(4) 0.089(2) Uani 1 1 d . . . . .
H28 H 0.616321 0.396969 0.653786 0.107 Uiso 1 1 calc R U . . .
C29 C 0.6172(8) 0.4158(4) 0.5644(4) 0.0727(18) Uani 1 1 d . . . . .
C30 C 0.8156(9) 0.5577(4) 0.5096(5) 0.086(2) Uani 1 1 d . . . . .
H30A H 0.899712 0.538469 0.497095 0.129 Uiso 1 1 calc R U . . .
H30B H 0.842781 0.597182 0.532199 0.129 Uiso 1 1 calc R U . . .
H30C H 0.744925 0.566969 0.472627 0.129 Uiso 1 1 calc R U . . .
C31 C 0.7631(17) 0.4879(6) 0.7239(5) 0.120(4) Uani 1 1 d . . . . .
H31A H 0.848586 0.464088 0.741758 0.181 Uiso 1 1 calc R U . . .
H31B H 0.682489 0.473035 0.742280 0.181 Uiso 1 1 calc R U . . .
H31C H 0.778540 0.533221 0.732592 0.181 Uiso 1 1 calc R U . . .
C32 C 0.5350(9) 0.3589(4) 0.5389(5) 0.080(2) Uani 1 1 d . . . . .
H32A H 0.434664 0.370302 0.526702 0.121 Uiso 1 1 calc R U . . .
H32B H 0.544342 0.325537 0.570526 0.121 Uiso 1 1 calc R U . . .
H32C H 0.571924 0.343342 0.502607 0.121 Uiso 1 1 calc R U . . .
C33 C 0.6795(7) 0.4160(4) 0.3084(3) 0.0645(15) Uani 1 1 d . . . . .
C34 C 0.7550(6) 0.4572(4) 0.2765(4) 0.0662(16) Uani 1 1 d . . . . .
C35 C 0.7937(7) 0.4362(4) 0.2218(4) 0.0724(19) Uani 1 1 d . . . . .
H35 H 0.843630 0.463641 0.198609 0.087 Uiso 1 1 calc R U . . .
C36 C 0.7595(8) 0.3752(4) 0.2010(4) 0.0739(19) Uani 1 1 d . . . . .
C37 C 0.6884(8) 0.3343(4) 0.2344(4) 0.0758(19) Uani 1 1 d . . . . .
H37 H 0.667288 0.292341 0.219681 0.091 Uiso 1 1 calc R U . . .
C38 C 0.6476(8) 0.3536(3) 0.2891(4) 0.0690(17) Uani 1 1 d . . . . .
C39 C 0.7959(8) 0.5231(4) 0.3011(4) 0.079(2) Uani 1 1 d . . . . .
H39A H 0.713962 0.543214 0.314535 0.119 Uiso 1 1 calc R U . . .
H39B H 0.825995 0.548677 0.268302 0.119 Uiso 1 1 calc R U . . .
H39C H 0.874247 0.519925 0.336287 0.119 Uiso 1 1 calc R U . . .
C40 C 0.7993(12) 0.3538(6) 0.1387(5) 0.098(3) Uani 1 1 d . . . . .
H40A H 0.789769 0.389766 0.109895 0.148 Uiso 1 1 calc R U . . .
H40B H 0.735589 0.319484 0.120993 0.148 Uiso 1 1 calc R U . . .
H40C H 0.897636 0.338527 0.145646 0.148 Uiso 1 1 calc R U . . .
C41 C 0.5676(10) 0.3095(4) 0.3257(5) 0.084(2) Uani 1 1 d . . . . .
H41A H 0.625305 0.301367 0.366446 0.126 Uiso 1 1 calc R U . . .
H41B H 0.548147 0.269285 0.303314 0.126 Uiso 1 1 calc R U . . .
H41C H 0.477691 0.329332 0.330987 0.126 Uiso 1 1 calc R U . . .
P2 P 0.6909(7) 0.7861(3) 0.1080(3) 0.0630(14) Uani 0.5 1 d . . P B 1
C42 C 0.6648(13) 0.7042(6) 0.1321(9) 0.061(3) Uani 0.5 1 d . . P B 1
H42A H 0.730207 0.674325 0.116303 0.073 Uiso 0.5 1 calc R U P B 1
H42B H 0.676143 0.700304 0.177687 0.073 Uiso 0.5 1 calc R U P B 1
C43 C 0.5088(15) 0.6940(7) 0.1003(9) 0.064(4) Uani 0.5 1 d . . P B 1
H43A H 0.493418 0.709100 0.056855 0.076 Uiso 0.5 1 calc R U P B 1
H43B H 0.442389 0.716403 0.122893 0.076 Uiso 0.5 1 calc R U P B 1
P2A P 0.7216(7) 0.7871(3) 0.1362(3) 0.0630(15) Uani 0.5 1 d . . P B 2
C43A C 0.560(2) 0.6747(9) 0.1333(11) 0.076(4) Uani 0.5 1 d . . P B 2
H43C H 0.491351 0.702052 0.149968 0.092 Uiso 0.5 1 calc R U P B 2
H43D H 0.637818 0.663123 0.167550 0.092 Uiso 0.5 1 calc R U P B 2
C42A C 0.6177(19) 0.7080(8) 0.0825(12) 0.086(5) Uani 0.5 1 d . . P B 2
H42C H 0.541264 0.722357 0.048988 0.104 Uiso 0.5 1 calc R U P B 2
H42D H 0.686142 0.681221 0.064914 0.104 Uiso 0.5 1 calc R U P B 2
N3 N 0.3390(6) 0.6094(3) 0.0723(4) 0.084(2) Uani 1 1 d . . . . .
N4 N 0.3491(6) 0.5426(4) 0.1496(4) 0.0823(19) Uani 1 1 d . . . . .
C44 C 0.4880(8) 0.6160(5) 0.1034(5) 0.096(3) Uani 1 1 d . . . . .
H44 H 0.552146 0.594419 0.078383 0.115 Uiso 0.5 1 calc R U P B 1
H44A H 0.551952 0.594278 0.078386 0.115 Uiso 0.5 1 calc R U P B 2
C45 C 0.4842(8) 0.5778(6) 0.1636(5) 0.102(3) Uani 1 1 d . . . . .
H45A H 0.565968 0.548344 0.172540 0.122 Uiso 1 1 calc R U . . .
H45B H 0.485133 0.606466 0.199441 0.122 Uiso 1 1 calc R U . . .
C46 C 0.2755(7) 0.5644(4) 0.0987(4) 0.078(2) Uani 1 1 d . . . . .
H46 H 0.183300 0.549150 0.081911 0.094 Uiso 1 1 calc R U . . .
C47 C 0.7801(9) 0.8130(4) 0.0573(6) 0.095(3) Uani 1 1 d . . . . .
C48 C 0.7570(11) 0.7816(7) 0.0012(8) 0.127(5) Uani 1 1 d . . . . .
H48 H 0.702671 0.743582 -0.002793 0.152 Uiso 1 1 calc R U . . .
C49 C 0.8108(14) 0.8038(9) -0.0495(7) 0.139(6) Uani 1 1 d . . . . .
H49 H 0.793923 0.782017 -0.088031 0.167 Uiso 1 1 calc R U . . .
C50 C 0.8914(11) 0.8600(8) -0.0418(5) 0.117(4) Uani 1 1 d . . . . .
H50 H 0.931855 0.875958 -0.075412 0.141 Uiso 1 1 calc R U . . .
C51 C 0.9127(8) 0.8922(5) 0.0132(5) 0.089(2) Uani 1 1 d . . . . .
H51 H 0.964973 0.930770 0.016890 0.107 Uiso 1 1 calc R U . . .
C52 C 0.8586(9) 0.8690(4) 0.0639(5) 0.083(2) Uani 1 1 d . . . . .
H52 H 0.875005 0.891058 0.102328 0.100 Uiso 1 1 calc R U . . .
C53 C 0.5548(10) 0.8344(4) 0.1286(5) 0.089(3) Uani 1 1 d . . . . .
C54 C 0.4929(12) 0.8736(4) 0.0804(6) 0.097(3) Uani 1 1 d . . . . .
H54 H 0.534856 0.878642 0.044386 0.117 Uiso 1 1 calc R U . . .
C55 C 0.3665(12) 0.9058(5) 0.0861(6) 0.101(3) Uani 1 1 d . . . . .
H55 H 0.324265 0.933743 0.054102 0.121 Uiso 1 1 calc R U . . .
C56 C 0.3036(10) 0.8974(5) 0.1374(5) 0.093(3) Uani 1 1 d . . . . .
H56 H 0.216267 0.917980 0.139655 0.112 Uiso 1 1 calc R U . . .
C57 C 0.3664(12) 0.8591(5) 0.1856(6) 0.101(3) Uani 1 1 d . . . . .
H57 H 0.323120 0.854062 0.221180 0.122 Uiso 1 1 calc R U . . .
C58 C 0.4937(11) 0.8280(4) 0.1820(5) 0.092(3) Uani 1 1 d . . . . .
H58 H 0.538588 0.802529 0.215540 0.110 Uiso 1 1 calc R U . . .
C59 C 0.8226(10) 0.7834(6) 0.1745(6) 0.064(4) Uani 0.5 1 d G . P B 1
C60 C 0.8429(13) 0.8340(6) 0.2158(7) 0.071(5) Uani 0.5 1 d G . P B 1
H60 H 0.777156 0.868273 0.211323 0.085 Uiso 0.5 1 calc R U P B 1
C61 C 0.9594(15) 0.8346(7) 0.2635(7) 0.091(6) Uani 0.5 1 d G . P B 1
H61 H 0.973248 0.869230 0.291753 0.109 Uiso 0.5 1 calc R U P B 1
C62 C 1.0556(14) 0.7845(8) 0.2701(7) 0.102(9) Uani 0.5 1 d G . P B 1
H62 H 1.135217 0.784932 0.302707 0.122 Uiso 0.5 1 calc R U P B 1
C63 C 1.0353(14) 0.7339(7) 0.2288(7) 0.089(6) Uani 0.5 1 d G . P B 1
H63 H 1.101096 0.699676 0.233230 0.107 Uiso 0.5 1 calc R U P B 1
C64 C 0.9189(13) 0.7333(6) 0.1810(6) 0.076(4) Uani 0.5 1 d G . P B 1
H64 H 0.905005 0.698718 0.152799 0.091 Uiso 0.5 1 calc R U P B 1
C63A C 1.0841(14) 0.7613(8) 0.2570(9) 0.101(9) Uani 0.5 1 d G . P B 2
H63A H 1.158865 0.731018 0.263200 0.121 Uiso 0.5 1 calc R U P B 2
C62A C 1.0886(18) 0.8134(9) 0.2963(8) 0.110(9) Uani 0.5 1 d G . P B 2
H62A H 1.166366 0.818635 0.329369 0.132 Uiso 0.5 1 calc R U P B 2
C61A C 0.979(2) 0.8578(8) 0.2873(8) 0.143(13) Uani 0.5 1 d G . P B 2
H61A H 0.982304 0.893326 0.314162 0.171 Uiso 0.5 1 calc R U P B 2
C60A C 0.8655(17) 0.8501(7) 0.2390(9) 0.108(10) Uani 0.5 1 d G . P B 2
H60A H 0.790742 0.880402 0.232787 0.130 Uiso 0.5 1 calc R U P B 2
C59A C 0.8610(13) 0.7980(7) 0.1997(7) 0.069(5) Uani 0.5 1 d G . P B 2
C64A C 0.9703(14) 0.7537(7) 0.2087(8) 0.078(5) Uani 0.5 1 d G . P B 2
H64A H 0.967299 0.718094 0.181824 0.094 Uiso 0.5 1 calc R U P B 2
C65 C 0.2781(8) 0.6340(4) 0.0103(5) 0.083(2) Uani 1 1 d . . . . .
C66 C 0.3041(9) 0.6009(4) -0.0410(6) 0.092(3) Uani 1 1 d . . . . .
C67 C 0.2403(11) 0.6225(4) -0.0986(6) 0.095(3) Uani 1 1 d . . . . .
H67 H 0.258408 0.600879 -0.134473 0.114 Uiso 1 1 calc R U . . .
C68 C 0.1496(12) 0.6753(4) -0.1056(6) 0.101(3) Uani 1 1 d . . . . .
C69 C 0.1283(14) 0.7069(4) -0.0530(7) 0.118(4) Uani 1 1 d . . . . .
H69 H 0.067699 0.743010 -0.056988 0.141 Uiso 1 1 calc R U . . .
C70 C 0.1947(12) 0.6870(4) 0.0072(7) 0.112(4) Uani 1 1 d . . . . .
C71 C 0.3956(11) 0.5420(5) -0.0358(6) 0.112(4) Uani 1 1 d . . . . .
H71A H 0.488397 0.551330 -0.010592 0.168 Uiso 1 1 calc R U . . .
H71B H 0.408714 0.528580 -0.077298 0.168 Uiso 1 1 calc R U . . .
H71C H 0.349218 0.507956 -0.016307 0.168 Uiso 1 1 calc R U . . .
C72 C 0.0711(15) 0.6932(6) -0.1687(6) 0.123(4) Uani 1 1 d . . . . .
H72A H 0.139327 0.705656 -0.195131 0.184 Uiso 1 1 calc R U . . .
H72B H 0.007073 0.728754 -0.164931 0.184 Uiso 1 1 calc R U . . .
H72C H 0.015640 0.656696 -0.187204 0.184 Uiso 1 1 calc R U . . .
C73 C 0.1659(16) 0.7239(6) 0.0635(7) 0.135(5) Uani 1 1 d . . . . .
H73A H 0.093768 0.701598 0.082172 0.202 Uiso 1 1 calc R U . . .
H73B H 0.131648 0.766514 0.050716 0.202 Uiso 1 1 calc R U . . .
H73C H 0.253860 0.727203 0.093863 0.202 Uiso 1 1 calc R U . . .
C74 C 0.3038(6) 0.4920(5) 0.1852(4) 0.082(2) Uani 1 1 d . . . . .
C75 C 0.3438(8) 0.4306(5) 0.1720(5) 0.091(3) Uani 1 1 d . . . . .
C76 C 0.2913(10) 0.3793(6) 0.2037(6) 0.105(3) Uani 1 1 d . . . . .
H76 H 0.319329 0.337135 0.196049 0.126 Uiso 1 1 calc R U . . .
C77 C 0.2023(9) 0.3892(7) 0.2443(6) 0.105(4) Uani 1 1 d . . . . .
C78 C 0.1646(8) 0.4530(7) 0.2579(5) 0.106(4) Uani 1 1 d . . . . .
H78 H 0.104965 0.460063 0.287676 0.128 Uiso 1 1 calc R U . . .
C79 C 0.2143(7) 0.5051(5) 0.2279(5) 0.091(3) Uani 1 1 d . . . . .
C80 C 0.4331(9) 0.4184(6) 0.1226(6) 0.100(3) Uani 1 1 d . . . . .
H80A H 0.384574 0.435540 0.082942 0.149 Uiso 1 1 calc R U . . .
H80B H 0.446934 0.372590 0.118577 0.149 Uiso 1 1 calc R U . . .
H80C H 0.525632 0.439198 0.134209 0.149 Uiso 1 1 calc R U . . .
C81 C 0.1432(11) 0.3338(8) 0.2763(7) 0.129(5) Uani 1 1 d . . . . .
H81A H 0.039945 0.331790 0.263063 0.193 Uiso 1 1 calc R U . . .
H81B H 0.165319 0.339757 0.321255 0.193 Uiso 1 1 calc R U . . .
H81C H 0.186217 0.294194 0.265076 0.193 Uiso 1 1 calc R U . . .
C82 C 0.1704(8) 0.5721(6) 0.2405(5) 0.099(3) Uani 1 1 d . . . . .
H82A H 0.254316 0.599718 0.246859 0.148 Uiso 1 1 calc R U . . .
H82B H 0.126520 0.572577 0.277722 0.148 Uiso 1 1 calc R U . . .
H82C H 0.102019 0.587583 0.205061 0.148 Uiso 1 1 calc R U . . .
P3 P 1.0875(3) 0.39210(13) 0.4685(3) 0.1365(16) Uani 1 1 d . . . . .
F1 F 1.1202(10) 0.3253(5) 0.4994(9) 0.260(9) Uani 1 1 d . . . . .
F2 F 0.9803(7) 0.3610(4) 0.4176(6) 0.169(4) Uani 1 1 d . . . . .
F3 F 0.9601(6) 0.3996(3) 0.5082(4) 0.132(3) Uani 1 1 d . . . . .
F4 F 1.1957(9) 0.4193(7) 0.5207(6) 0.212(7) Uani 1 1 d . . . . .
F5 F 1.2110(6) 0.3801(4) 0.4271(5) 0.152(4) Uani 1 1 d . . . . .
F6 F 1.0531(10) 0.4590(3) 0.4387(4) 0.148(3) Uani 1 1 d . . . . .
P4 P 0.5168(2) 0.69663(12) 0.32205(11) 0.0808(5) Uani 1 1 d . . . . .
F7 F 0.5040(8) 0.6212(3) 0.3142(4) 0.127(2) Uani 1 1 d . . . . .
F8 F 0.4082(6) 0.7031(3) 0.2587(2) 0.0927(14) Uani 1 1 d . . . . .
F9 F 0.3898(6) 0.6940(4) 0.3605(3) 0.1077(18) Uani 1 1 d . . . . .
F10 F 0.6267(7) 0.6874(7) 0.3836(3) 0.177(5) Uani 1 1 d . . . . .
F11 F 0.6429(6) 0.6981(4) 0.2840(3) 0.114(2) Uani 1 1 d . . . . .
F12 F 0.5216(13) 0.7704(4) 0.3282(4) 0.166(4) Uani 1 1 d . . . . .
P5 P 0.3971(4) 0.1640(2) 0.17656(16) 0.1222(11) Uani 1 1 d . . . . .
F13 F 0.4350(19) 0.1008(7) 0.1481(7) 0.257(8) Uani 1 1 d . . . . .
F14 F 0.2598(12) 0.1709(6) 0.1248(4) 0.167(4) Uani 1 1 d . . . . .
F15 F 0.3072(14) 0.1270(4) 0.2172(5) 0.172(4) Uani 1 1 d . . . . .
F16 F 0.5325(13) 0.1665(7) 0.2268(6) 0.211(5) Uani 1 1 d . . . . .
F17 F 0.4786(14) 0.2046(9) 0.1350(6) 0.240(8) Uani 1 1 d . . . . .
F18 F 0.3470(15) 0.2258(5) 0.2058(6) 0.186(4) Uani 1 1 d . . . . .
P6 P 0.86411(17) 0.54961(11) 0.06488(10) 0.0730(5) Uani 1 1 d . . . . .
F19 F 0.9741(4) 0.5024(2) 0.1052(2) 0.0796(12) Uani 1 1 d . . . . .
F20 F 0.7727(9) 0.4931(3) 0.0398(5) 0.184(5) Uani 1 1 d . . . . .
F21 F 0.7804(6) 0.5574(4) 0.1201(3) 0.124(2) Uani 1 1 d . . . . .
F22 F 0.9579(7) 0.6092(3) 0.0954(4) 0.126(2) Uani 1 1 d . . . . .
F23 F 0.9614(7) 0.5496(4) 0.0140(3) 0.128(2) Uani 1 1 d . . . . .
F24 F 0.7575(5) 0.5976(3) 0.0245(3) 0.0961(15) Uani 1 1 d . . . . .
O1 O 0.0895(16) 0.0371(6) 0.1214(6) 0.094(4) Uani 0.5 1 d . . P . .
H1OA H 0.158091 0.011796 0.119737 0.141 Uiso 0.5 1 d R U P . .
H1OB H 0.024951 0.018636 0.137047 0.141 Uiso 0.5 1 d R U P . .
O2 O -0.102(2) -0.0210(8) 0.1743(9) 0.142(8) Uani 0.5 1 d . . P . .
H2OA H -0.126434 -0.056317 0.187833 0.213 Uiso 0.5 1 d R U P . .
H2OB H -0.167634 -0.012007 0.144283 0.213 Uiso 0.5 1 d R U P . .
O3 O 0.601(2) -0.0004(11) 0.1887(12) 0.156(8) Uani 0.5 1 d . . P . .
H3OA H 0.566703 0.036768 0.189585 0.234 Uiso 0.5 1 d R U P . .
H3OB H 0.673013 0.004158 0.171265 0.234 Uiso 0.5 1 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 P1 C12 101.2(6) . . ?
C6 P1 C18 111.9(4) . . ?
C12 P1 C18 113.8(7) . . ?
C6 P1 C1 111.2(4) . . ?
C12 P1 C1 110.1(6) . . ?
C18 P1 C1 108.5(4) . . ?
C6 P1 C12A 116.9(6) . . ?
C18 P1 C12A 104.2(7) . . ?
C1 P1 C12A 103.6(7) . . ?
C5 N1 C24 126.3(6) . . ?
C5 N1 C3 109.6(6) . . ?
C24 N1 C3 124.0(6) . . ?
C5 N2 C33 126.4(6) . . ?
C5 N2 C4 110.2(6) . . ?
C33 N2 C4 123.4(6) . . ?
C2 C1 P1 114.9(6) . . ?
C2 C1 H1A 108.6 . . ?
P1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 C3 110.9(6) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 102.1(5) . . ?
N1 C3 C2 113.6(6) . . ?
C4 C3 C2 113.6(6) . . ?
N1 C3 H3 109.1 . . ?
C4 C3 H3 109.1 . . ?
C2 C3 H3 109.1 . . ?
N2 C4 C3 103.0(6) . . ?
N2 C4 H4A 111.2 . . ?
C3 C4 H4A 111.2 . . ?
N2 C4 H4B 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
N2 C5 N1 113.8(6) . . ?
N2 C5 H5 123.1 . . ?
N1 C5 H5 123.1 . . ?
C7 C6 C11 117.0(10) . . ?
C7 C6 P1 121.1(7) . . ?
C11 C6 P1 121.6(8) . . ?
C8 C7 C6 120.5(8) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 121.9(10) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.4(12) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.0(10) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C6 121.3(10) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 P1 120.3(8) . . ?
C17 C12 P1 118.8(8) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C13A C12A C17A 120.0 . . ?
C13A C12A P1 116.0(10) . . ?
C17A C12A P1 123.8(10) . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C23 C18 C19 119.4(8) . . ?
C23 C18 P1 118.8(7) . . ?
C19 C18 P1 121.7(7) . . ?
C20 C19 C18 118.9(9) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 122.5(10) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 119.5(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.7(8) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C18 C23 C22 120.0(9) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C29 122.8(7) . . ?
C25 C24 N1 118.6(7) . . ?
C29 C24 N1 118.6(6) . . ?
C26 C25 C24 117.0(8) . . ?
C26 C25 C30 120.9(8) . . ?
C24 C25 C30 122.1(8) . . ?
C27 C26 C25 123.3(8) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C27 C28 116.7(9) . . ?
C26 C27 C31 120.9(9) . . ?
C28 C27 C31 122.4(9) . . ?
C29 C28 C27 124.4(8) . . ?
C29 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
C28 C29 C24 115.7(8) . . ?
C28 C29 C32 121.6(8) . . ?
C24 C29 C32 122.7(8) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 122.5(7) . . ?
C34 C33 N2 119.2(7) . . ?
C38 C33 N2 118.3(6) . . ?
C35 C34 C33 118.4(7) . . ?
C35 C34 C39 120.6(7) . . ?
C33 C34 C39 121.0(7) . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.0(8) . . ?
C35 C36 C40 118.7(8) . . ?
C37 C36 C40 120.3(8) . . ?
C38 C37 C36 120.8(8) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C33 117.4(7) . . ?
C37 C38 C41 121.4(7) . . ?
C33 C38 C41 121.2(7) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 P2 C59 101.2(6) . . ?
C47 P2 C53 118.2(6) . . ?
C59 P2 C53 105.1(7) . . ?
C47 P2 C42 129.9(7) . . ?
C59 P2 C42 81.0(8) . . ?
C53 P2 C42 108.9(6) . . ?
C43 C42 P2 99.8(11) . . ?
C43 C42 H42A 111.8 . . ?
P2 C42 H42A 111.8 . . ?
C43 C42 H42B 111.8 . . ?
P2 C42 H42B 111.8 . . ?
H42A C42 H42B 109.5 . . ?
C42 C43 C44 103.4(11) . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43B 111.1 . . ?
C44 C43 H43B 111.1 . . ?
H43A C43 H43B 109.0 . . ?
C59A P2A C53 121.2(7) . . ?
C59A P2A C47 111.3(7) . . ?
C53 P2A C47 98.1(5) . . ?
C59A P2A C42A 137.4(8) . . ?
C53 P2A C42A 93.3(6) . . ?
C47 P2A C42A 84.8(6) . . ?
C42A C43A C44 105.0(15) . . ?
C42A C43A H43C 110.7 . . ?
C44 C43A H43C 110.7 . . ?
C42A C43A H43D 110.7 . . ?
C44 C43A H43D 110.7 . . ?
H43C C43A H43D 108.8 . . ?
C43A C42A P2A 98.5(15) . . ?
C43A C42A H42C 112.1 . . ?
P2A C42A H42C 112.1 . . ?
C43A C42A H42D 112.1 . . ?
P2A C42A H42D 112.1 . . ?
H42C C42A H42D 109.7 . . ?
C46 N3 C44 110.3(8) . . ?
C46 N3 C65 121.4(7) . . ?
C44 N3 C65 126.0(7) . . ?
C46 N4 C74 124.3(6) . . ?
C46 N4 C45 109.0(8) . . ?
C74 N4 C45 126.7(8) . . ?
N3 C44 C43A 127.6(12) . . ?
N3 C44 C45 100.5(6) . . ?
C43A C44 C45 97.6(11) . . ?
N3 C44 C43 100.8(9) . . ?
C45 C44 C43 124.8(10) . . ?
N3 C44 H44 109.7 . . ?
C45 C44 H44 109.7 . . ?
C43 C44 H44 109.7 . . ?
N3 C44 H44A 109.6 . . ?
C43A C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
N4 C45 C44 103.5(8) . . ?
N4 C45 H45A 111.1 . . ?
C44 C45 H45A 111.1 . . ?
N4 C45 H45B 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.0 . . ?
N4 C46 N3 114.4(7) . . ?
N4 C46 H46 122.8 . . ?
N3 C46 H46 122.8 . . ?
C48 C47 C52 119.9(11) . . ?
C48 C47 P2 115.1(8) . . ?
C52 C47 P2 124.3(9) . . ?
C48 C47 P2A 128.3(9) . . ?
C52 C47 P2A 111.7(8) . . ?
C47 C48 C49 121.9(12) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C48 C49 C50 117.4(12) . . ?
C48 C49 H49 121.3 . . ?
C50 C49 H49 121.3 . . ?
C51 C50 C49 121.2(12) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 120.8(11) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 118.8(10) . . ?
C51 C52 H52 120.6 . . ?
C47 C52 H52 120.6 . . ?
C54 C53 C58 120.5(8) . . ?
C54 C53 P2 112.4(7) . . ?
C58 C53 P2 126.1(8) . . ?
C54 C53 P2A 129.1(7) . . ?
C58 C53 P2A 110.3(8) . . ?
C53 C54 C55 118.4(9) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C56 C55 C54 120.9(10) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 120.5(8) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C58 119.9(9) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C53 119.7(10) . . ?
C57 C58 H58 120.2 . . ?
C53 C58 H58 120.2 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 P2 121.0(8) . . ?
C64 C59 P2 118.5(8) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C64 H64 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C64A C59A C60A 120.0 . . ?
C64A C59A P2A 118.0(9) . . ?
C60A C59A P2A 121.9(9) . . ?
C59A C64A C63A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C70 C65 C66 123.9(11) . . ?
C70 C65 N3 117.8(10) . . ?
C66 C65 N3 118.3(8) . . ?
C65 C66 C67 117.7(8) . . ?
C65 C66 C71 122.5(11) . . ?
C67 C66 C71 119.7(10) . . ?
C66 C67 C68 121.9(11) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C69 C68 C67 118.0(11) . . ?
C69 C68 C72 121.8(10) . . ?
C67 C68 C72 120.0(11) . . ?
C68 C69 C70 121.8(9) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C65 C70 C69 116.7(11) . . ?
C65 C70 C73 124.2(12) . . ?
C69 C70 C73 119.2(9) . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 122.9(8) . . ?
C75 C74 N4 117.2(8) . . ?
C79 C74 N4 119.7(9) . . ?
C74 C75 C76 118.1(10) . . ?
C74 C75 C80 121.1(9) . . ?
C76 C75 C80 120.7(11) . . ?
C77 C76 C75 121.3(12) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C76 C77 C78 119.4(10) . . ?
C76 C77 C81 120.8(13) . . ?
C78 C77 C81 119.8(11) . . ?
C79 C78 C77 121.2(10) . . ?
C79 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
C74 C79 C78 117.0(10) . . ?
C74 C79 C82 121.8(8) . . ?
C78 C79 C82 121.2(9) . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
F4 P3 F2 176.7(7) . . ?
F4 P3 F6 92.4(6) . . ?
F2 P3 F6 90.8(6) . . ?
F4 P3 F1 87.4(9) . . ?
F2 P3 F1 89.4(8) . . ?
F6 P3 F1 178.9(7) . . ?
F4 P3 F3 92.1(7) . . ?
F2 P3 F3 87.9(4) . . ?
F6 P3 F3 90.7(5) . . ?
F1 P3 F3 88.2(5) . . ?
F4 P3 F5 90.7(6) . . ?
F2 P3 F5 89.2(5) . . ?
F6 P3 F5 91.6(5) . . ?
F1 P3 F5 89.5(5) . . ?
F3 P3 F5 176.3(4) . . ?
F12 P4 F10 92.5(7) . . ?
F12 P4 F11 90.7(5) . . ?
F10 P4 F11 89.9(3) . . ?
F12 P4 F8 89.7(5) . . ?
F10 P4 F8 177.5(6) . . ?
F11 P4 F8 88.9(3) . . ?
F12 P4 F9 90.1(4) . . ?
F10 P4 F9 89.9(3) . . ?
F11 P4 F9 179.1(4) . . ?
F8 P4 F9 91.3(3) . . ?
F12 P4 F7 177.2(6) . . ?
F10 P4 F7 89.9(6) . . ?
F11 P4 F7 90.8(4) . . ?
F8 P4 F7 88.0(4) . . ?
F9 P4 F7 88.4(4) . . ?
F13 P5 F16 95.2(9) . . ?
F13 P5 F15 89.5(9) . . ?
F16 P5 F15 95.0(7) . . ?
F13 P5 F17 93.5(10) . . ?
F16 P5 F17 87.5(8) . . ?
F15 P5 F17 175.9(7) . . ?
F13 P5 F18 175.6(10) . . ?
F16 P5 F18 87.6(8) . . ?
F15 P5 F18 86.8(6) . . ?
F17 P5 F18 90.0(8) . . ?
F13 P5 F14 90.8(8) . . ?
F16 P5 F14 172.8(8) . . ?
F15 P5 F14 89.1(6) . . ?
F17 P5 F14 88.1(7) . . ?
F18 P5 F14 86.7(7) . . ?
F20 P6 F21 91.3(6) . . ?
F20 P6 F23 96.7(6) . . ?
F21 P6 F23 172.0(5) . . ?
F20 P6 F24 91.4(4) . . ?
F21 P6 F24 90.0(3) . . ?
F23 P6 F24 90.3(3) . . ?
F20 P6 F19 89.7(3) . . ?
F21 P6 F19 90.8(3) . . ?
F23 P6 F19 88.8(3) . . ?
F24 P6 F19 178.7(3) . . ?
F20 P6 F22 176.5(6) . . ?
F21 P6 F22 85.4(5) . . ?
F23 P6 F22 86.6(5) . . ?
F24 P6 F22 89.6(4) . . ?
F19 P6 F22 89.4(3) . . ?
H1OA O1 H1OB 110.5 . . ?
H2OA O2 H2OB 104.5 . . ?
H3OA O3 H3OB 104.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C6 1.758(11) . ?
P1 C12 1.760(11) . ?
P1 C18 1.775(9) . ?
P1 C1 1.802(9) . ?
P1 C12A 1.856(13) . ?
N1 C5 1.320(9) . ?
N1 C24 1.440(10) . ?
N1 C3 1.498(9) . ?
N2 C5 1.305(10) . ?
N2 C33 1.443(10) . ?
N2 C4 1.485(9) . ?
C1 C2 1.533(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.551(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.533(12) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5 0.9500 . ?
C6 C7 1.409(13) . ?
C6 C11 1.410(13) . ?
C7 C8 1.365(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(17) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18 C23 1.401(12) . ?
C18 C19 1.432(14) . ?
C19 C20 1.367(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(12) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.399(10) . ?
C24 C29 1.408(10) . ?
C25 C26 1.379(13) . ?
C25 C30 1.500(12) . ?
C26 C27 1.378(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(14) . ?
C27 C31 1.527(14) . ?
C28 C29 1.371(13) . ?
C28 H28 0.9500 . ?
C29 C32 1.487(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.392(10) . ?
C33 C38 1.398(11) . ?
C34 C35 1.386(11) . ?
C34 C39 1.515(11) . ?
C35 C36 1.383(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(11) . ?
C36 C40 1.548(12) . ?
C37 C38 1.383(12) . ?
C37 H37 0.9500 . ?
C38 C41 1.518(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
P2 C47 1.615(11) . ?
P2 C59 1.754(13) . ?
P2 C53 1.770(10) . ?
P2 C42 1.834(15) . ?
C42 C43 1.55(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.657(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
P2A C59A 1.766(13) . ?
P2A C53 1.862(11) . ?
P2A C47 1.984(13) . ?
P2A C42A 2.18(2) . ?
C43A C42A 1.50(3) . ?
C43A C44 1.509(18) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
N3 C46 1.312(10) . ?
N3 C44 1.475(12) . ?
N3 C65 1.476(13) . ?
N4 C46 1.296(11) . ?
N4 C74 1.430(11) . ?
N4 C45 1.474(9) . ?
C44 C45 1.551(17) . ?
C44 H44 1.0000 . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46 0.9500 . ?
C47 C48 1.380(16) . ?
C47 C52 1.393(12) . ?
C48 C49 1.38(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.41(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.366(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(13) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.391(15) . ?
C53 C58 1.401(13) . ?
C54 C55 1.409(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(13) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C63A C62A 1.3900 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C62A C61A 1.3900 . ?
C62A H62A 0.9500 . ?
C61A C60A 1.3900 . ?
C61A H61A 0.9500 . ?
C60A C59A 1.3900 . ?
C60A H60A 0.9500 . ?
C59A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C65 C70 1.367(12) . ?
C65 C66 1.379(14) . ?
C66 C67 1.380(16) . ?
C66 C71 1.511(12) . ?
C67 C68 1.403(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.376(17) . ?
C68 C72 1.502(18) . ?
C69 C70 1.424(19) . ?
C69 H69 0.9500 . ?
C70 C73 1.523(17) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.393(15) . ?
C74 C79 1.399(13) . ?
C75 C76 1.423(15) . ?
C75 C80 1.512(14) . ?
C76 C77 1.350(17) . ?
C76 H76 0.9500 . ?
C77 C78 1.435(19) . ?
C77 C81 1.519(15) . ?
C78 C79 1.404(15) . ?
C78 H78 0.9500 . ?
C79 C82 1.511(16) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
P3 F4 1.515(13) . ?
P3 F2 1.525(10) . ?
P3 F6 1.564(7) . ?
P3 F1 1.569(8) . ?
P3 F3 1.621(9) . ?
P3 F5 1.628(10) . ?
P4 F12 1.560(8) . ?
P4 F10 1.571(7) . ?
P4 F11 1.580(5) . ?
P4 F8 1.589(6) . ?
P4 F9 1.594(5) . ?
P4 F7 1.601(7) . ?
P5 F13 1.538(11) . ?
P5 F16 1.548(12) . ?
P5 F15 1.549(11) . ?
P5 F17 1.553(13) . ?
P5 F18 1.562(11) . ?
P5 F14 1.586(10) . ?
P6 F20 1.521(6) . ?
P6 F21 1.570(6) . ?
P6 F23 1.571(6) . ?
P6 F24 1.591(5) . ?
P6 F19 1.599(5) . ?
P6 F22 1.619(7) . ?
O1 H1OA 0.8499 . ?
O1 H1OB 0.8500 . ?
O2 H2OA 0.8501 . ?
O2 H2OB 0.8498 . ?
O3 H3OA 0.8501 . ?
O3 H3OB 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1OB O2 0.85 1.78 2.63(3) 176.2 . yes
O3 H3OA F13 0.85 1.96 2.71(3) 147.4 . yes
O3 H3OB O2 0.85 2.21 2.95(3) 145.4 1_655 yes
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
C6 P1 C1 C2 56.2(7) . . . . ?
C12 P1 C1 C2 167.6(8) . . . . ?
C18 P1 C1 C2 -67.3(8) . . . . ?
C12A P1 C1 C2 -177.5(8) . . . . ?
P1 C1 C2 C3 174.8(6) . . . . ?
C5 N1 C3 C4 -10.6(7) . . . . ?
C24 N1 C3 C4 173.2(6) . . . . ?
C5 N1 C3 C2 -133.4(6) . . . . ?
C24 N1 C3 C2 50.4(9) . . . . ?
C1 C2 C3 N1 -81.5(8) . . . . ?
C1 C2 C3 C4 162.4(7) . . . . ?
C5 N2 C4 C3 -8.7(8) . . . . ?
C33 N2 C4 C3 171.7(6) . . . . ?
N1 C3 C4 N2 11.0(7) . . . . ?
C2 C3 C4 N2 133.8(6) . . . . ?
C33 N2 C5 N1 -178.3(6) . . . . ?
C4 N2 C5 N1 2.2(9) . . . . ?
C24 N1 C5 N2 -178.1(6) . . . . ?
C3 N1 C5 N2 5.8(8) . . . . ?
C12 P1 C6 C7 -82.6(9) . . . . ?
C18 P1 C6 C7 155.9(6) . . . . ?
C1 P1 C6 C7 34.4(7) . . . . ?
C12A P1 C6 C7 -84.2(10) . . . . ?
C12 P1 C6 C11 90.4(9) . . . . ?
C18 P1 C6 C11 -31.1(8) . . . . ?
C1 P1 C6 C11 -152.7(7) . . . . ?
C12A P1 C6 C11 88.8(10) . . . . ?
C11 C6 C7 C8 -0.3(12) . . . . ?
P1 C6 C7 C8 173.0(7) . . . . ?
C6 C7 C8 C9 0.1(14) . . . . ?
C7 C8 C9 C10 0.8(15) . . . . ?
C8 C9 C10 C11 -1.4(16) . . . . ?
C9 C10 C11 C6 1.2(17) . . . . ?
C7 C6 C11 C10 -0.4(14) . . . . ?
P1 C6 C11 C10 -173.6(8) . . . . ?
C6 P1 C12 C13 -53.4(9) . . . . ?
C18 P1 C12 C13 66.7(10) . . . . ?
C1 P1 C12 C13 -171.2(8) . . . . ?
C6 P1 C12 C17 137.2(9) . . . . ?
C18 P1 C12 C17 -102.6(10) . . . . ?
C1 P1 C12 C17 19.5(11) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
P1 C12 C13 C14 -169.2(12) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
P1 C12 C17 C16 169.4(12) . . . . ?
C6 P1 C12A C13A -20.7(11) . . . . ?
C18 P1 C12A C13A 103.2(9) . . . . ?
C1 P1 C12A C13A -143.3(8) . . . . ?
C6 P1 C12A C17A 153.8(10) . . . . ?
C18 P1 C12A C17A -82.2(12) . . . . ?
C1 P1 C12A C17A 31.2(13) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
P1 C12A C13A C14A 174.8(14) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
P1 C12A C17A C16A -174.3(15) . . . . ?
C6 P1 C18 C23 -42.5(8) . . . . ?
C12 P1 C18 C23 -156.4(8) . . . . ?
C1 P1 C18 C23 80.6(8) . . . . ?
C12A P1 C18 C23 -169.6(9) . . . . ?
C6 P1 C18 C19 141.7(7) . . . . ?
C12 P1 C18 C19 27.7(10) . . . . ?
C1 P1 C18 C19 -95.3(8) . . . . ?
C12A P1 C18 C19 14.6(11) . . . . ?
C23 C18 C19 C20 -0.7(14) . . . . ?
P1 C18 C19 C20 175.2(7) . . . . ?
C18 C19 C20 C21 0.3(14) . . . . ?
C19 C20 C21 C22 0.3(14) . . . . ?
C20 C21 C22 C23 -0.5(13) . . . . ?
C19 C18 C23 C22 0.5(14) . . . . ?
P1 C18 C23 C22 -175.5(7) . . . . ?
C21 C22 C23 C18 0.1(14) . . . . ?
C5 N1 C24 C25 82.0(10) . . . . ?
C3 N1 C24 C25 -102.4(8) . . . . ?
C5 N1 C24 C29 -100.6(9) . . . . ?
C3 N1 C24 C29 74.9(9) . . . . ?
C29 C24 C25 C26 -4.7(12) . . . . ?
N1 C24 C25 C26 172.6(8) . . . . ?
C29 C24 C25 C30 174.4(8) . . . . ?
N1 C24 C25 C30 -8.4(12) . . . . ?
C24 C25 C26 C27 1.2(15) . . . . ?
C30 C25 C26 C27 -177.9(10) . . . . ?
C25 C26 C27 C28 1.6(17) . . . . ?
C25 C26 C27 C31 -178.2(11) . . . . ?
C26 C27 C28 C29 -1.1(17) . . . . ?
C31 C27 C28 C29 178.7(11) . . . . ?
C27 C28 C29 C24 -2.1(15) . . . . ?
C27 C28 C29 C32 177.6(10) . . . . ?
C25 C24 C29 C28 5.1(12) . . . . ?
N1 C24 C29 C28 -172.2(8) . . . . ?
C25 C24 C29 C32 -174.6(8) . . . . ?
N1 C24 C29 C32 8.1(11) . . . . ?
C5 N2 C33 C34 -92.5(9) . . . . ?
C4 N2 C33 C34 87.1(9) . . . . ?
C5 N2 C33 C38 89.5(9) . . . . ?
C4 N2 C33 C38 -91.0(9) . . . . ?
C38 C33 C34 C35 3.2(10) . . . . ?
N2 C33 C34 C35 -174.8(6) . . . . ?
C38 C33 C34 C39 -176.0(7) . . . . ?
N2 C33 C34 C39 6.0(10) . . . . ?
C33 C34 C35 C36 -1.3(10) . . . . ?
C39 C34 C35 C36 177.9(7) . . . . ?
C34 C35 C36 C37 -0.8(11) . . . . ?
C34 C35 C36 C40 177.9(7) . . . . ?
C35 C36 C37 C38 1.0(12) . . . . ?
C40 C36 C37 C38 -177.6(8) . . . . ?
C36 C37 C38 C33 0.7(12) . . . . ?
C36 C37 C38 C41 179.1(8) . . . . ?
C34 C33 C38 C37 -2.9(11) . . . . ?
N2 C33 C38 C37 175.1(7) . . . . ?
C34 C33 C38 C41 178.8(7) . . . . ?
N2 C33 C38 C41 -3.3(11) . . . . ?
C47 P2 C42 C43 -106.3(11) . . . . ?
C59 P2 C42 C43 156.5(11) . . . . ?
C53 P2 C42 C43 53.6(12) . . . . ?
P2 C42 C43 C44 165.6(9) . . . . ?
C44 C43A C42A P2A -177.9(11) . . . . ?
C46 N3 C44 C43A -122.5(14) . . . . ?
C65 N3 C44 C43A 74.7(15) . . . . ?
C46 N3 C44 C45 -14.3(9) . . . . ?
C65 N3 C44 C45 -177.1(8) . . . . ?
C46 N3 C44 C43 -143.1(10) . . . . ?
C65 N3 C44 C43 54.2(11) . . . . ?
C42A C43A C44 N3 -89.3(15) . . . . ?
C42A C43A C44 C45 161.1(13) . . . . ?
C42 C43 C44 N3 -179.6(11) . . . . ?
C42 C43 C44 C45 69.4(14) . . . . ?
C46 N4 C45 C44 -10.8(10) . . . . ?
C74 N4 C45 C44 168.8(8) . . . . ?
N3 C44 C45 N4 14.4(9) . . . . ?
C43A C44 C45 N4 145.0(10) . . . . ?
C43 C44 C45 N4 125.5(10) . . . . ?
C74 N4 C46 N3 -177.7(8) . . . . ?
C45 N4 C46 N3 1.9(11) . . . . ?
C44 N3 C46 N4 8.7(11) . . . . ?
C65 N3 C46 N4 172.4(7) . . . . ?
C59 P2 C47 C48 134.5(10) . . . . ?
C53 P2 C47 C48 -111.4(10) . . . . ?
C42 P2 C47 C48 46.9(15) . . . . ?
C59 P2 C47 C52 -55.0(11) . . . . ?
C53 P2 C47 C52 59.1(13) . . . . ?
C42 P2 C47 C52 -142.6(10) . . . . ?
C52 C47 C48 C49 0.5(18) . . . . ?
P2 C47 C48 C49 171.4(10) . . . . ?
P2A C47 C48 C49 -176.5(10) . . . . ?
C47 C48 C49 C50 0.4(19) . . . . ?
C48 C49 C50 C51 -1.6(18) . . . . ?
C49 C50 C51 C52 2.0(16) . . . . ?
C50 C51 C52 C47 -1.1(14) . . . . ?
C48 C47 C52 C51 -0.1(15) . . . . ?
P2 C47 C52 C51 -170.2(8) . . . . ?
P2A C47 C52 C51 177.4(7) . . . . ?
C47 P2 C53 C54 29.9(11) . . . . ?
C59 P2 C53 C54 141.8(9) . . . . ?
C42 P2 C53 C54 -132.7(9) . . . . ?
C47 P2 C53 C58 -161.5(9) . . . . ?
C59 P2 C53 C58 -49.5(11) . . . . ?
C42 P2 C53 C58 36.0(13) . . . . ?
C59A P2A C53 C54 122.6(11) . . . . ?
C47 P2A C53 C54 1.7(11) . . . . ?
C42A P2A C53 C54 -83.6(11) . . . . ?
C59A P2A C53 C58 -55.2(10) . . . . ?
C47 P2A C53 C58 -176.1(7) . . . . ?
C42A P2A C53 C58 98.6(9) . . . . ?
C58 C53 C54 C55 -1.0(16) . . . . ?
P2 C53 C54 C55 168.4(9) . . . . ?
P2A C53 C54 C55 -178.6(9) . . . . ?
C53 C54 C55 C56 -1.7(17) . . . . ?
C54 C55 C56 C57 2.8(18) . . . . ?
C55 C56 C57 C58 -1.0(18) . . . . ?
C56 C57 C58 C53 -1.7(17) . . . . ?
C54 C53 C58 C57 2.7(16) . . . . ?
P2 C53 C58 C57 -165.1(9) . . . . ?
P2A C53 C58 C57 -179.3(9) . . . . ?
C47 P2 C59 C60 93.3(8) . . . . ?
C53 P2 C59 C60 -30.3(8) . . . . ?
C42 P2 C59 C60 -137.6(8) . . . . ?
C47 P2 C59 C64 -78.3(8) . . . . ?
C53 P2 C59 C64 158.1(7) . . . . ?
C42 P2 C59 C64 50.8(8) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
P2 C59 C60 C61 -171.4(10) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
P2 C59 C64 C63 171.6(10) . . . . ?
C64A C63A C62A C61A 0.0 . . . . ?
C63A C62A C61A C60A 0.0 . . . . ?
C62A C61A C60A C59A 0.0 . . . . ?
C61A C60A C59A C64A 0.0 . . . . ?
C61A C60A C59A P2A -178.2(12) . . . . ?
C53 P2A C59A C64A 168.3(8) . . . . ?
C47 P2A C59A C64A -77.4(10) . . . . ?
C42A P2A C59A C64A 28.9(16) . . . . ?
C53 P2A C59A C60A -13.5(11) . . . . ?
C47 P2A C59A C60A 100.8(9) . . . . ?
C42A P2A C59A C60A -152.9(11) . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
P2A C59A C64A C63A 178.3(11) . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C46 N3 C65 C70 94.4(10) . . . . ?
C44 N3 C65 C70 -104.6(10) . . . . ?
C46 N3 C65 C66 -83.1(9) . . . . ?
C44 N3 C65 C66 77.9(10) . . . . ?
C70 C65 C66 C67 -0.8(13) . . . . ?
N3 C65 C66 C67 176.6(7) . . . . ?
C70 C65 C66 C71 -179.3(9) . . . . ?
N3 C65 C66 C71 -1.9(11) . . . . ?
C65 C66 C67 C68 -1.3(13) . . . . ?
C71 C66 C67 C68 177.3(9) . . . . ?
C66 C67 C68 C69 1.8(15) . . . . ?
C66 C67 C68 C72 -173.8(10) . . . . ?
C67 C68 C69 C70 -0.4(16) . . . . ?
C72 C68 C69 C70 175.2(11) . . . . ?
C66 C65 C70 C69 2.1(14) . . . . ?
N3 C65 C70 C69 -175.3(8) . . . . ?
C66 C65 C70 C73 -179.8(10) . . . . ?
N3 C65 C70 C73 2.8(14) . . . . ?
C68 C69 C70 C65 -1.5(16) . . . . ?
C68 C69 C70 C73 -179.7(11) . . . . ?
C46 N4 C74 C75 91.6(9) . . . . ?
C45 N4 C74 C75 -88.0(12) . . . . ?
C46 N4 C74 C79 -83.8(12) . . . . ?
C45 N4 C74 C79 96.6(10) . . . . ?
C79 C74 C75 C76 -0.2(13) . . . . ?
N4 C74 C75 C76 -175.5(8) . . . . ?
C79 C74 C75 C80 176.1(8) . . . . ?
N4 C74 C75 C80 0.8(12) . . . . ?
C74 C75 C76 C77 1.6(14) . . . . ?
C80 C75 C76 C77 -174.7(9) . . . . ?
C75 C76 C77 C78 -2.7(15) . . . . ?
C75 C76 C77 C81 178.0(9) . . . . ?
C76 C77 C78 C79 2.4(14) . . . . ?
C81 C77 C78 C79 -178.2(9) . . . . ?
C75 C74 C79 C78 0.0(12) . . . . ?
N4 C74 C79 C78 175.1(7) . . . . ?
C75 C74 C79 C82 -178.9(8) . . . . ?
N4 C74 C79 C82 -3.7(12) . . . . ?
C77 C78 C79 C74 -1.1(12) . . . . ?
C77 C78 C79 C82 177.8(8) . . . . ?
