#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:12:58 +0200 (Mon 05 de Aug de 2024) $
#$Revision: 293778 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/20/1572036.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_1572036
loop_
_publ_author_name
'Nascimento, Mitchell A.'
'LaPierre, Etienne A.'
'Patrick, Brian O.'
'Watson, Jade E. T.'
'Watanabe, Lara'
'Rawson, Jeremy'
'Hering-Junghans, Christian'
'Manners, Ian'
_publ_section_title
;
 1,3-Dipolar cyclisation reactions of nitriles with sterically encumbered
 cyclic triphosphanes: synthesis and electronic structure of
 phosphorus-rich heterocycles with tunable colour.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              12006
_journal_page_last               12016
_journal_paper_doi               10.1039/d4sc02497d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C34 H38 N P3'
_chemical_formula_sum            'C34 H38 N P3'
_chemical_formula_weight         553.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                103.595(2)
_cell_angle_beta                 90.873(2)
_cell_angle_gamma                109.755(2)
_cell_formula_units_Z            4
_cell_length_a                   13.3026(7)
_cell_length_b                   15.2580(8)
_cell_length_c                   16.3831(8)
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.31
_cell_volume                     3025.6(3)
_computing_cell_refinement       'SAINT V8.40B (2016)'
_computing_data_reduction        'SAINT V8.40B (2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.939
_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_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52160
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.964
_diffrn_reflns_theta_min         1.467
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.7352
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1391 before and 0.0958 after correction.
The Ratio of minimum to maximum transmission is 0.9066.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       blade
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0502
_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)+(0.0498P)²+1.6789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10058
_reflns_number_total             13650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02497d4.cif
_cod_data_source_block           im091
_cod_depositor_comments
'Adding full bibliography for 1572027--1572043.cif.'
_cod_database_code               1572036
_shelx_shelxl_version_number     2018/3
_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_max   0.986
_shelx_estimated_absorpt_t_min   0.957
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C3(H3), C20(H20), C48(H48), C54(H54), C14(H14), C57(H57), C41(H41),
 C4(H4), C45(H45), C37(H37), C7(H7), C11(H11), C29(H29), C38(H38), C5(H5),
 C40(H40), C39(H39), C63(H63), C6(H6), C32(H32), C66(H66)
2.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C10(H10A,H10B,
 H10C), C62(H62A,H62B,H62C), C44(H44A,H44B,H44C), C19(H19A,H19B,H19C),
 C01N(H01A,H01B,H01C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C34(H34A,H34B,
 H34C), C53(H53A,H53B,H53C), C59(H59A,H59B,H59C), C47(H47A,H47B,H47C), C13(H13A,
 H13B,H13C), C68(H68A,H68B,H68C), C31(H31A,H31B,H31C), C65(H65A,H65B,H65C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.93260(4) 1.25328(4) 0.33744(3) 0.02191(13) Uani 1 1 d . . . . .
P2 P 0.76542(5) 1.19448(4) 0.36287(3) 0.02254(13) Uani 1 1 d . . . . .
P3 P 0.75210(5) 1.04191(4) 0.30262(3) 0.02477(13) Uani 1 1 d . . . . .
P6 P 0.50067(5) 0.59121(4) 0.30875(3) 0.02537(13) Uani 1 1 d . . . . .
P5 P 0.67396(5) 0.67095(4) 0.32456(3) 0.02374(13) Uani 1 1 d . . . . .
P4 P 0.65764(5) 0.76867(4) 0.24505(4) 0.02512(13) Uani 1 1 d . . . . .
N1 N 0.85685(15) 1.06331(13) 0.24360(11) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.53603(15) 0.70004(13) 0.19141(11) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.93127(17) 1.34798(15) 0.28572(13) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.93133(17) 1.14554(15) 0.25406(13) 0.0237(5) Uani 1 1 d . . . . .
C9 C 0.86353(18) 1.33316(16) 0.21304(13) 0.0271(5) Uani 1 1 d . . . . .
C24 C 0.83690(17) 1.16553(15) 0.52082(13) 0.0244(5) Uani 1 1 d . . . . .
C17 C 0.78023(17) 1.20711(15) 0.47771(13) 0.0226(4) Uani 1 1 d . . . . .
C35 C 0.46907(17) 0.62942(15) 0.21405(13) 0.0240(5) Uani 1 1 d . . . . .
C21 C 0.78601(18) 1.23936(16) 0.65520(14) 0.0286(5) Uani 1 1 d . . . . .
C51 C 0.70015(17) 0.74917(15) 0.43323(13) 0.0235(4) Uani 1 1 d . . . . .
C42 C 0.75727(18) 0.76180(15) 0.16970(13) 0.0247(5) Uani 1 1 d . . . . .
C26 C 0.63146(18) 0.99715(15) 0.22717(14) 0.0262(5) Uani 1 1 d . . . . .
C23 C 0.83723(18) 1.18240(16) 0.60854(13) 0.0276(5) Uani 1 1 d . . . . .
H23 H 0.873593 1.153969 0.636736 0.033 Uiso 1 1 calc R U . . .
C49 C 0.86449(18) 0.81032(15) 0.20655(14) 0.0261(5) Uani 1 1 d . . . . .
C36 C 0.35876(17) 0.58250(16) 0.16910(13) 0.0258(5) Uani 1 1 d . . . . .
C52 C 0.64722(18) 0.81325(16) 0.46741(14) 0.0267(5) Uani 1 1 d . . . . .
C55 C 0.76743(18) 0.87084(16) 0.59787(14) 0.0291(5) Uani 1 1 d . . . . .
C3 C 1.11635(19) 1.23743(16) 0.22308(14) 0.0284(5) Uani 1 1 d . . . . .
H3 H 1.117290 1.290464 0.265406 0.034 Uiso 1 1 calc R U . . .
C18 C 0.72860(18) 1.26676(15) 0.52474(13) 0.0262(5) Uani 1 1 d . . . . .
C15 C 0.99556(18) 1.44274(16) 0.32941(14) 0.0268(5) Uani 1 1 d . . . . .
C43 C 0.73795(18) 0.72116(16) 0.08137(14) 0.0284(5) Uani 1 1 d . . . . .
C58 C 0.78511(18) 0.74457(16) 0.48302(13) 0.0262(5) Uani 1 1 d . . . . .
C20 C 0.73270(18) 1.28128(16) 0.61180(14) 0.0295(5) Uani 1 1 d . . . . .
H20 H 0.698445 1.320547 0.642109 0.035 Uiso 1 1 calc R U . . .
C27 C 0.53555(19) 0.98549(15) 0.26628(15) 0.0295(5) Uani 1 1 d . . . . .
C48 C 0.94859(19) 0.81430(17) 0.15641(15) 0.0320(5) Uani 1 1 d . . . . .
H48 H 1.018783 0.847125 0.181269 0.038 Uiso 1 1 calc R U . . .
C2 C 1.02608(18) 1.15379(16) 0.20541(13) 0.0255(5) Uani 1 1 d . . . . .
C60 C 0.49190(18) 0.46493(16) 0.27131(15) 0.0282(5) Uani 1 1 d . . . . .
C54 C 0.68314(18) 0.87326(16) 0.54876(14) 0.0290(5) Uani 1 1 d . . . . .
H54 H 0.649146 0.916507 0.570782 0.035 Uiso 1 1 calc R U . . .
C61 C 0.53379(19) 0.42759(16) 0.19810(15) 0.0321(5) Uani 1 1 d . . . . .
C50 C 0.89212(19) 0.85798(17) 0.29999(14) 0.0327(5) Uani 1 1 d . . . . .
H50A H 0.840275 0.886829 0.320033 0.049 Uiso 1 1 calc R U . . .
H50B H 0.962322 0.906769 0.309493 0.049 Uiso 1 1 calc R U . . .
H50C H 0.891322 0.810587 0.329759 0.049 Uiso 1 1 calc R U . . .
C14 C 0.98805(19) 1.51951(16) 0.30091(16) 0.0328(5) Uani 1 1 d . . . . .
H14 H 1.029850 1.581872 0.330255 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6248(2) 0.96521(16) 0.13842(14) 0.0311(5) Uani 1 1 d . . . . .
C57 C 0.81594(19) 0.80518(17) 0.56424(14) 0.0302(5) Uani 1 1 d . . . . .
H57 H 0.871202 0.801322 0.597039 0.036 Uiso 1 1 calc R U . . .
C41 C 0.27713(18) 0.51483(16) 0.19718(15) 0.0301(5) Uani 1 1 d . . . . .
H41 H 0.291771 0.496530 0.245010 0.036 Uiso 1 1 calc R U . . .
C4 C 1.2051(2) 1.24274(18) 0.17829(15) 0.0340(5) Uani 1 1 d . . . . .
H4 H 1.265159 1.298932 0.190962 0.041 Uiso 1 1 calc R U . . .
C12 C 0.9207(2) 1.50648(17) 0.23059(17) 0.0351(6) Uani 1 1 d . . . . .
C45 C 0.8254(2) 0.72552(17) 0.03544(15) 0.0340(5) Uani 1 1 d . . . . .
H45 H 0.812443 0.696356 -0.022193 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8984(2) 1.10308(18) 0.47949(14) 0.0327(5) Uani 1 1 d . . . . .
H25A H 0.850861 1.037207 0.461896 0.049 Uiso 1 1 calc R U . . .
H25B H 0.955530 1.108586 0.519061 0.049 Uiso 1 1 calc R U . . .
H25C H 0.927864 1.123704 0.431208 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7894(2) 1.25732(19) 0.74974(14) 0.0381(6) Uani 1 1 d . . . . .
H22A H 0.822783 1.217526 0.768212 0.057 Uiso 1 1 calc R U . . .
H22B H 0.717620 1.242040 0.765763 0.057 Uiso 1 1 calc R U . . .
H22C H 0.830059 1.323849 0.775530 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3347(2) 0.60791(19) 0.09669(15) 0.0371(6) Uani 1 1 d . . . . .
H37 H 0.387924 0.652899 0.076610 0.045 Uiso 1 1 calc R U . . .
C7 C 1.0261(2) 1.07511(17) 0.14087(14) 0.0321(5) Uani 1 1 d . . . . .
H7 H 0.966369 1.018630 0.127966 0.039 Uiso 1 1 calc R U . . .
C46 C 0.9309(2) 0.77085(18) 0.07060(16) 0.0350(6) Uani 1 1 d . . . . .
C10 C 0.7939(2) 1.23477(17) 0.16205(15) 0.0357(6) Uani 1 1 d . . . . .
H10A H 0.838489 1.199618 0.137457 0.054 Uiso 1 1 calc R U . . .
H10B H 0.750251 1.240886 0.118059 0.054 Uiso 1 1 calc R U . . .
H10C H 0.748632 1.200915 0.198051 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8604(2) 1.41290(18) 0.18761(15) 0.0339(5) Uani 1 1 d . . . . .
H11 H 0.815834 1.402966 0.139511 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4374(2) 0.94547(17) 0.21724(17) 0.0377(6) Uani 1 1 d . . . . .
H29 H 0.374767 0.937656 0.243793 0.045 Uiso 1 1 calc R U . . .
C62 C 0.5831(2) 0.48552(18) 0.13752(16) 0.0381(6) Uani 1 1 d . . . . .
H62A H 0.528412 0.498381 0.108592 0.057 Uiso 1 1 calc R U . . .
H62B H 0.615996 0.450087 0.097178 0.057 Uiso 1 1 calc R U . . .
H62C H 0.636479 0.545278 0.167887 0.057 Uiso 1 1 calc R U . . .
C44 C 0.6282(2) 0.6777(2) 0.03186(15) 0.0412(6) Uani 1 1 d . . . . .
H44A H 0.585376 0.623094 0.050756 0.062 Uiso 1 1 calc R U . . .
H44B H 0.635716 0.657652 -0.027114 0.062 Uiso 1 1 calc R U . . .
H44C H 0.593972 0.724901 0.040492 0.062 Uiso 1 1 calc R U . . .
C38 C 0.2325(2) 0.5667(2) 0.05466(16) 0.0456(7) Uani 1 1 d . . . . .
H38 H 0.217508 0.583938 0.006310 0.055 Uiso 1 1 calc R U . . .
C67 C 0.4457(2) 0.40527(18) 0.32507(17) 0.0378(6) Uani 1 1 d . . . . .
C5 C 1.2042(2) 1.16455(19) 0.11489(15) 0.0376(6) Uani 1 1 d . . . . .
H5 H 1.263513 1.167929 0.084825 0.045 Uiso 1 1 calc R U . . .
C40 C 0.17423(19) 0.47413(18) 0.15517(16) 0.0358(6) Uani 1 1 d . . . . .
H40 H 0.120356 0.429557 0.175107 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6695(2) 1.31735(19) 0.48418(16) 0.0392(6) Uani 1 1 d . . . . .
H19A H 0.717368 1.356911 0.453182 0.059 Uiso 1 1 calc R U . . .
H19B H 0.644054 1.356926 0.527197 0.059 Uiso 1 1 calc R U . . .
H19C H 0.609671 1.270305 0.446431 0.059 Uiso 1 1 calc R U . . .
C01N C 0.8029(2) 0.93643(19) 0.68557(15) 0.0408(6) Uani 1 1 d . . . . .
H01A H 0.785848 0.993452 0.689129 0.061 Uiso 1 1 calc R U . . .
H01B H 0.878996 0.953923 0.697585 0.061 Uiso 1 1 calc R U . . .
H01C H 0.766394 0.903680 0.725850 0.061 Uiso 1 1 calc R U . . .
C39 C 0.1526(2) 0.5002(2) 0.08388(16) 0.0417(6) Uani 1 1 d . . . . .
H39 H 0.083918 0.472953 0.055300 0.050 Uiso 1 1 calc R U . . .
C16 C 1.0732(2) 1.46468(18) 0.40583(16) 0.0405(6) Uani 1 1 d . . . . .
H16A H 1.109332 1.533061 0.425460 0.061 Uiso 1 1 calc R U . . .
H16B H 1.125097 1.434156 0.390928 0.061 Uiso 1 1 calc R U . . .
H16C H 1.034647 1.440769 0.449727 0.061 Uiso 1 1 calc R U . . .
C63 C 0.5285(2) 0.33254(19) 0.1809(2) 0.0457(7) Uani 1 1 d . . . . .
H63 H 0.555094 0.307357 0.132258 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5349(2) 1.01907(18) 0.36085(16) 0.0380(6) Uani 1 1 d . . . . .
H28A H 0.543408 1.086090 0.375941 0.057 Uiso 1 1 calc R U . . .
H28B H 0.592888 1.010040 0.389217 0.057 Uiso 1 1 calc R U . . .
H28C H 0.467897 0.982356 0.377331 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7195(2) 0.96730(18) 0.08880(15) 0.0398(6) Uani 1 1 d . . . . .
H34A H 0.755827 0.929208 0.106647 0.060 Uiso 1 1 calc R U . . .
H34B H 0.768116 1.032536 0.098373 0.060 Uiso 1 1 calc R U . . .
H34C H 0.695092 0.941496 0.029746 0.060 Uiso 1 1 calc R U . . .
C6 C 1.1144(2) 1.08111(19) 0.09634(15) 0.0381(6) Uani 1 1 d . . . . .
H6 H 1.113610 1.028605 0.053462 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5233(2) 0.92695(18) 0.09282(17) 0.0425(7) Uani 1 1 d . . . . .
H32 H 0.518811 0.907330 0.034258 0.051 Uiso 1 1 calc R U . . .
C53 C 0.5537(2) 0.82124(19) 0.42147(16) 0.0394(6) Uani 1 1 d . . . . .
H53A H 0.577355 0.848619 0.374987 0.059 Uiso 1 1 calc R U . . .
H53B H 0.523720 0.861830 0.459380 0.059 Uiso 1 1 calc R U . . .
H53C H 0.500031 0.758383 0.400618 0.059 Uiso 1 1 calc R U . . .
C66 C 0.4447(2) 0.3116(2) 0.3049(2) 0.0495(8) Uani 1 1 d . . . . .
H66 H 0.415457 0.272587 0.340712 0.059 Uiso 1 1 calc R U . . .
C59 C 0.8438(2) 0.67626(19) 0.45313(16) 0.0387(6) Uani 1 1 d . . . . .
H59A H 0.896371 0.683489 0.497344 0.058 Uiso 1 1 calc R U . . .
H59B H 0.878820 0.690317 0.404531 0.058 Uiso 1 1 calc R U . . .
H59C H 0.793543 0.611310 0.438415 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4296(2) 0.91691(19) 0.13040(18) 0.0446(7) Uani 1 1 d . . . . .
C64 C 0.4851(2) 0.27409(19) 0.2339(2) 0.0521(8) Uani 1 1 d . . . . .
C47 C 1.0223(2) 0.7740(2) 0.01686(19) 0.0554(8) Uani 1 1 d . . . . .
H47A H 1.075318 0.837736 0.031704 0.083 Uiso 1 1 calc R U . . .
H47B H 0.995742 0.757388 -0.041600 0.083 Uiso 1 1 calc R U . . .
H47C H 1.054222 0.728922 0.026228 0.083 Uiso 1 1 calc R U . . .
C13 C 0.9129(3) 1.5912(2) 0.2018(2) 0.0546(8) Uani 1 1 d . . . . .
H13A H 0.843216 1.595365 0.210003 0.082 Uiso 1 1 calc R U . . .
H13B H 0.923458 1.582612 0.143010 0.082 Uiso 1 1 calc R U . . .
H13C H 0.967051 1.649324 0.234042 0.082 Uiso 1 1 calc R U . . .
C68 C 0.3948(3) 0.4385(2) 0.40248(18) 0.0556(8) Uani 1 1 d . . . . .
H68A H 0.445202 0.496911 0.437967 0.083 Uiso 1 1 calc R U . . .
H68B H 0.374991 0.389699 0.433037 0.083 Uiso 1 1 calc R U . . .
H68C H 0.332005 0.450105 0.385672 0.083 Uiso 1 1 calc R U . . .
C31 C 0.3217(3) 0.8763(3) 0.0779(2) 0.0721(10) Uani 1 1 d . . . . .
H31A H 0.331804 0.882810 0.021462 0.108 Uiso 1 1 calc R U . . .
H31B H 0.276693 0.911009 0.102450 0.108 Uiso 1 1 calc R U . . .
H31C H 0.288292 0.809489 0.076645 0.108 Uiso 1 1 calc R U . . .
C65 C 0.4822(3) 0.1708(2) 0.2137(3) 0.0847(13) Uani 1 1 d . . . . .
H65A H 0.543794 0.168284 0.243086 0.127 Uiso 1 1 calc R U . . .
H65B H 0.483100 0.147847 0.154036 0.127 Uiso 1 1 calc R U . . .
H65C H 0.417963 0.131078 0.231373 0.127 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C8 P1 P2 102.58(7) . . ?
C8 P1 C1 108.32(9) . . ?
C1 P1 P2 96.62(7) . . ?
P1 P2 P3 92.97(3) . . ?
C17 P2 P1 101.69(7) . . ?
C17 P2 P3 105.24(7) . . ?
N1 P3 P2 99.50(7) . . ?
N1 P3 C26 105.35(10) . . ?
C26 P3 P2 102.99(7) . . ?
C35 P6 P5 96.71(7) . . ?
C60 P6 P5 103.00(8) . . ?
C60 P6 C35 106.86(10) . . ?
P6 P5 P4 92.70(3) . . ?
C51 P5 P6 104.26(7) . . ?
C51 P5 P4 103.15(7) . . ?
N2 P4 P5 99.42(7) . . ?
N2 P4 C42 106.37(10) . . ?
C42 P4 P5 102.70(7) . . ?
C1 N1 P3 123.87(15) . . ?
C35 N2 P4 123.75(16) . . ?
C9 C8 P1 124.86(16) . . ?
C9 C8 C15 119.4(2) . . ?
C15 C8 P1 115.36(16) . . ?
N1 C1 P1 121.94(16) . . ?
N1 C1 C2 119.33(19) . . ?
C2 C1 P1 118.37(15) . . ?
C8 C9 C10 122.8(2) . . ?
C11 C9 C8 118.6(2) . . ?
C11 C9 C10 118.5(2) . . ?
C17 C24 C25 124.91(19) . . ?
C23 C24 C17 118.6(2) . . ?
C23 C24 C25 116.4(2) . . ?
C24 C17 P2 127.19(16) . . ?
C24 C17 C18 119.01(19) . . ?
C18 C17 P2 113.79(16) . . ?
N2 C35 P6 122.01(17) . . ?
N2 C35 C36 119.2(2) . . ?
C36 C35 P6 118.54(16) . . ?
C23 C21 C20 117.4(2) . . ?
C23 C21 C22 121.6(2) . . ?
C20 C21 C22 120.9(2) . . ?
C52 C51 P5 126.18(16) . . ?
C52 C51 C58 119.36(19) . . ?
C58 C51 P5 114.40(16) . . ?
C49 C42 P4 113.40(16) . . ?
C49 C42 C43 118.8(2) . . ?
C43 C42 P4 127.65(17) . . ?
C27 C26 P3 113.37(16) . . ?
C33 C26 P3 127.43(18) . . ?
C33 C26 C27 118.8(2) . . ?
C24 C23 H23 118.5 . . ?
C21 C23 C24 123.0(2) . . ?
C21 C23 H23 118.5 . . ?
C42 C49 C50 122.2(2) . . ?
C48 C49 C42 119.8(2) . . ?
C48 C49 C50 118.0(2) . . ?
C41 C36 C35 122.6(2) . . ?
C41 C36 C37 118.1(2) . . ?
C37 C36 C35 119.3(2) . . ?
C51 C52 C53 123.8(2) . . ?
C54 C52 C51 118.8(2) . . ?
C54 C52 C53 117.5(2) . . ?
C54 C55 C01N 120.7(2) . . ?
C57 C55 C54 117.7(2) . . ?
C57 C55 C01N 121.5(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C17 C18 C19 122.7(2) . . ?
C20 C18 C17 119.5(2) . . ?
C20 C18 C19 117.9(2) . . ?
C8 C15 C16 122.8(2) . . ?
C14 C15 C8 119.0(2) . . ?
C14 C15 C16 118.2(2) . . ?
C42 C43 C44 124.7(2) . . ?
C45 C43 C42 118.4(2) . . ?
C45 C43 C44 116.8(2) . . ?
C51 C58 C59 123.2(2) . . ?
C57 C58 C51 119.0(2) . . ?
C57 C58 C59 117.8(2) . . ?
C21 C20 C18 122.4(2) . . ?
C21 C20 H20 118.8 . . ?
C18 C20 H20 118.8 . . ?
C26 C27 C28 122.6(2) . . ?
C29 C27 C26 119.8(2) . . ?
C29 C27 C28 117.6(2) . . ?
C49 C48 H48 119.0 . . ?
C46 C48 C49 122.0(2) . . ?
C46 C48 H48 119.0 . . ?
C3 C2 C1 121.76(19) . . ?
C3 C2 C7 118.6(2) . . ?
C7 C2 C1 119.6(2) . . ?
C61 C60 P6 124.93(17) . . ?
C61 C60 C67 119.6(2) . . ?
C67 C60 P6 115.31(19) . . ?
C52 C54 H54 118.7 . . ?
C55 C54 C52 122.6(2) . . ?
C55 C54 H54 118.7 . . ?
C60 C61 C62 123.0(2) . . ?
C63 C61 C60 118.7(2) . . ?
C63 C61 C62 118.3(2) . . ?
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 . . ?
C15 C14 H14 118.8 . . ?
C12 C14 C15 122.4(2) . . ?
C12 C14 H14 118.8 . . ?
C26 C33 C34 124.6(2) . . ?
C32 C33 C26 118.3(2) . . ?
C32 C33 C34 117.1(2) . . ?
C55 C57 C58 122.5(2) . . ?
C55 C57 H57 118.8 . . ?
C58 C57 H57 118.8 . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.3(2) . . ?
C40 C41 H41 119.4 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C14 C12 C11 117.5(2) . . ?
C14 C12 C13 121.3(2) . . ?
C11 C12 C13 121.1(3) . . ?
C43 C45 H45 118.2 . . ?
C46 C45 C43 123.6(2) . . ?
C46 C45 H45 118.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C48 C46 C47 121.8(2) . . ?
C45 C46 C48 117.3(2) . . ?
C45 C46 C47 120.9(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11 118.5 . . ?
C12 C11 C9 123.0(2) . . ?
C12 C11 H11 118.5 . . ?
C27 C29 H29 119.0 . . ?
C30 C29 C27 122.1(3) . . ?
C30 C29 H29 119.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.8 . . ?
C60 C67 C68 122.8(2) . . ?
C66 C67 C60 118.7(3) . . ?
C66 C67 C68 118.5(2) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H40 120.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C55 C01N H01A 109.5 . . ?
C55 C01N H01B 109.5 . . ?
C55 C01N H01C 109.5 . . ?
H01A C01N H01B 109.5 . . ?
H01A C01N H01C 109.5 . . ?
H01B C01N H01C 109.5 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C61 C63 H63 118.9 . . ?
C64 C63 C61 122.2(3) . . ?
C64 C63 H63 118.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C33 C32 H32 118.4 . . ?
C30 C32 C33 123.2(2) . . ?
C30 C32 H32 118.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C67 C66 H66 118.8 . . ?
C64 C66 C67 122.5(3) . . ?
C64 C66 H66 118.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C29 C30 C31 121.2(3) . . ?
C32 C30 C29 117.8(2) . . ?
C32 C30 C31 121.0(3) . . ?
C63 C64 C65 120.7(3) . . ?
C66 C64 C63 118.4(3) . . ?
C66 C64 C65 120.9(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
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 P2 2.1861(8) . ?
P1 C8 1.844(2) . ?
P1 C1 1.869(2) . ?
P2 P3 2.2496(8) . ?
P2 C17 1.846(2) . ?
P3 N1 1.6927(19) . ?
P3 C26 1.836(2) . ?
P6 P5 2.1907(8) . ?
P6 C35 1.869(2) . ?
P6 C60 1.842(2) . ?
P5 P4 2.2562(8) . ?
P5 C51 1.848(2) . ?
P4 N2 1.6926(19) . ?
P4 C42 1.837(2) . ?
N1 C1 1.280(3) . ?
N2 C35 1.281(3) . ?
C8 C9 1.409(3) . ?
C8 C15 1.412(3) . ?
C1 C2 1.487(3) . ?
C9 C10 1.502(3) . ?
C9 C11 1.388(3) . ?
C24 C17 1.410(3) . ?
C24 C23 1.399(3) . ?
C24 C25 1.509(3) . ?
C17 C18 1.415(3) . ?
C35 C36 1.489(3) . ?
C21 C23 1.381(3) . ?
C21 C20 1.387(3) . ?
C21 C22 1.505(3) . ?
C51 C52 1.409(3) . ?
C51 C58 1.414(3) . ?
C42 C49 1.413(3) . ?
C42 C43 1.416(3) . ?
C26 C27 1.412(3) . ?
C26 C33 1.412(3) . ?
C23 H23 0.9300 . ?
C49 C48 1.391(3) . ?
C49 C50 1.512(3) . ?
C36 C41 1.392(3) . ?
C36 C37 1.396(3) . ?
C52 C54 1.398(3) . ?
C52 C53 1.499(3) . ?
C55 C54 1.386(3) . ?
C55 C57 1.383(3) . ?
C55 C01N 1.508(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.391(3) . ?
C3 C4 1.389(3) . ?
C18 C20 1.388(3) . ?
C18 C19 1.513(3) . ?
C15 C14 1.391(3) . ?
C15 C16 1.509(3) . ?
C43 C45 1.387(3) . ?
C43 C44 1.511(3) . ?
C58 C57 1.394(3) . ?
C58 C59 1.502(3) . ?
C20 H20 0.9300 . ?
C27 C29 1.387(3) . ?
C27 C28 1.514(3) . ?
C48 H48 0.9300 . ?
C48 C46 1.385(3) . ?
C2 C7 1.401(3) . ?
C60 C61 1.410(3) . ?
C60 C67 1.413(3) . ?
C54 H54 0.9300 . ?
C61 C62 1.496(3) . ?
C61 C63 1.388(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C12 1.382(4) . ?
C33 C34 1.506(4) . ?
C33 C32 1.398(3) . ?
C57 H57 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(3) . ?
C12 C11 1.383(4) . ?
C12 C13 1.510(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.381(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.380(3) . ?
C46 C47 1.507(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.378(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.380(4) . ?
C67 C66 1.385(4) . ?
C67 C68 1.510(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.375(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C01N H01A 0.9600 . ?
C01N H01B 0.9600 . ?
C01N H01C 0.9600 . ?
C39 H39 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C64 1.382(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C6 H6 0.9300 . ?
C32 H32 0.9300 . ?
C32 C30 1.376(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C66 H66 0.9300 . ?
C66 C64 1.373(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C30 C31 1.514(4) . ?
C64 C65 1.519(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C17 C24 -59.82(19) . . . . ?
P1 P2 C17 C18 119.35(15) . . . . ?
P1 C8 C9 C10 -8.5(3) . . . . ?
P1 C8 C9 C11 171.17(17) . . . . ?
P1 C8 C15 C14 -171.38(17) . . . . ?
P1 C8 C15 C16 9.1(3) . . . . ?
P1 C1 C2 C3 3.0(3) . . . . ?
P1 C1 C2 C7 -178.15(17) . . . . ?
P2 P1 C8 C9 -55.75(19) . . . . ?
P2 P1 C8 C15 117.07(16) . . . . ?
P2 P1 C1 N1 -15.61(19) . . . . ?
P2 P1 C1 C2 171.36(16) . . . . ?
P2 P3 N1 C1 15.3(2) . . . . ?
P2 P3 C26 C27 -69.44(16) . . . . ?
P2 P3 C26 C33 117.60(19) . . . . ?
P2 C17 C18 C20 179.29(17) . . . . ?
P2 C17 C18 C19 -1.6(3) . . . . ?
P3 P2 C17 C24 36.6(2) . . . . ?
P3 P2 C17 C18 -144.27(14) . . . . ?
P3 N1 C1 P1 0.0(3) . . . . ?
P3 N1 C1 C2 172.97(16) . . . . ?
P3 C26 C27 C29 -175.23(17) . . . . ?
P3 C26 C27 C28 7.4(3) . . . . ?
P3 C26 C33 C34 -3.4(3) . . . . ?
P3 C26 C33 C32 175.23(18) . . . . ?
P6 P5 C51 C52 -53.2(2) . . . . ?
P6 P5 C51 C58 129.61(15) . . . . ?
P6 C35 C36 C41 3.2(3) . . . . ?
P6 C35 C36 C37 -177.95(18) . . . . ?
P6 C60 C61 C62 -5.3(3) . . . . ?
P6 C60 C61 C63 175.14(19) . . . . ?
P6 C60 C67 C66 -174.56(19) . . . . ?
P6 C60 C67 C68 7.0(3) . . . . ?
P5 P6 C35 N2 -14.70(19) . . . . ?
P5 P6 C35 C36 171.56(15) . . . . ?
P5 P6 C60 C61 -57.9(2) . . . . ?
P5 P6 C60 C67 117.55(17) . . . . ?
P5 P4 N2 C35 17.09(19) . . . . ?
P5 P4 C42 C49 -71.84(16) . . . . ?
P5 P4 C42 C43 113.37(19) . . . . ?
P5 C51 C52 C54 -174.63(17) . . . . ?
P5 C51 C52 C53 5.4(3) . . . . ?
P5 C51 C58 C57 176.02(16) . . . . ?
P5 C51 C58 C59 -4.7(3) . . . . ?
P4 P5 C51 C52 43.1(2) . . . . ?
P4 P5 C51 C58 -134.12(15) . . . . ?
P4 N2 C35 P6 -2.0(3) . . . . ?
P4 N2 C35 C36 171.69(15) . . . . ?
P4 C42 C49 C48 -177.60(17) . . . . ?
P4 C42 C49 C50 3.1(3) . . . . ?
P4 C42 C43 C45 178.48(18) . . . . ?
P4 C42 C43 C44 2.1(3) . . . . ?
N1 P3 C26 C27 -173.26(15) . . . . ?
N1 P3 C26 C33 13.8(2) . . . . ?
N1 C1 C2 C3 -170.3(2) . . . . ?
N1 C1 C2 C7 8.6(3) . . . . ?
N2 P4 C42 C49 -175.80(15) . . . . ?
N2 P4 C42 C43 9.4(2) . . . . ?
N2 C35 C36 C41 -170.8(2) . . . . ?
N2 C35 C36 C37 8.1(3) . . . . ?
C8 P1 C1 N1 -121.24(19) . . . . ?
C8 P1 C1 C2 65.73(18) . . . . ?
C8 C9 C11 C12 -0.2(4) . . . . ?
C8 C15 C14 C12 -0.8(3) . . . . ?
C1 P1 C8 C9 45.7(2) . . . . ?
C1 P1 C8 C15 -141.50(16) . . . . ?
C1 C2 C7 C6 -178.7(2) . . . . ?
C9 C8 C15 C14 1.9(3) . . . . ?
C9 C8 C15 C16 -177.7(2) . . . . ?
C24 C17 C18 C20 -1.5(3) . . . . ?
C24 C17 C18 C19 177.7(2) . . . . ?
C17 C24 C23 C21 -1.1(3) . . . . ?
C17 C18 C20 C21 0.1(3) . . . . ?
C35 P6 C60 C61 43.4(2) . . . . ?
C35 P6 C60 C67 -141.19(18) . . . . ?
C35 C36 C41 C40 178.3(2) . . . . ?
C35 C36 C37 C38 -178.9(2) . . . . ?
C51 C52 C54 C55 -1.4(3) . . . . ?
C51 C58 C57 C55 -0.8(3) . . . . ?
C42 P4 N2 C35 123.41(19) . . . . ?
C42 C49 C48 C46 -0.8(3) . . . . ?
C42 C43 C45 C46 -2.7(4) . . . . ?
C26 P3 N1 C1 121.66(19) . . . . ?
C26 C27 C29 C30 -0.6(4) . . . . ?
C26 C33 C32 C30 -1.6(4) . . . . ?
C23 C24 C17 P2 -178.91(16) . . . . ?
C23 C24 C17 C18 2.0(3) . . . . ?
C23 C21 C20 C18 0.8(3) . . . . ?
C49 C42 C43 C45 3.9(3) . . . . ?
C49 C42 C43 C44 -172.4(2) . . . . ?
C49 C48 C46 C45 2.1(4) . . . . ?
C49 C48 C46 C47 -179.0(2) . . . . ?
C36 C41 C40 C39 0.7(4) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C52 C51 C58 C57 -1.4(3) . . . . ?
C52 C51 C58 C59 177.9(2) . . . . ?
C3 C2 C7 C6 0.2(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C15 C8 C9 C10 179.0(2) . . . . ?
C15 C8 C9 C11 -1.4(3) . . . . ?
C15 C14 C12 C11 -0.7(4) . . . . ?
C15 C14 C12 C13 179.1(2) . . . . ?
C43 C42 C49 C48 -2.3(3) . . . . ?
C43 C42 C49 C50 178.4(2) . . . . ?
C43 C45 C46 C48 -0.3(4) . . . . ?
C43 C45 C46 C47 -179.2(3) . . . . ?
C58 C51 C52 C54 2.4(3) . . . . ?
C58 C51 C52 C53 -177.6(2) . . . . ?
C20 C21 C23 C24 -0.3(3) . . . . ?
C27 C26 C33 C34 -176.0(2) . . . . ?
C27 C26 C33 C32 2.6(3) . . . . ?
C27 C29 C30 C32 1.7(4) . . . . ?
C27 C29 C30 C31 -178.0(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C7 C6 C5 0.2(4) . . . . ?
C60 P6 C35 N2 -120.51(19) . . . . ?
C60 P6 C35 C36 65.76(18) . . . . ?
C60 C61 C63 C64 -1.0(4) . . . . ?
C60 C67 C66 C64 -1.1(4) . . . . ?
C54 C55 C57 C58 1.9(3) . . . . ?
C61 C60 C67 C66 1.1(3) . . . . ?
C61 C60 C67 C68 -177.3(2) . . . . ?
C61 C63 C64 C66 1.0(4) . . . . ?
C61 C63 C64 C65 -179.1(3) . . . . ?
C50 C49 C48 C46 178.5(2) . . . . ?
C14 C12 C11 C9 1.3(4) . . . . ?
C33 C26 C27 C29 -1.6(3) . . . . ?
C33 C26 C27 C28 -178.9(2) . . . . ?
C33 C32 C30 C29 -0.6(4) . . . . ?
C33 C32 C30 C31 179.1(3) . . . . ?
C57 C55 C54 C52 -0.8(3) . . . . ?
C41 C36 C37 C38 0.1(4) . . . . ?
C41 C40 C39 C38 -0.3(4) . . . . ?
C4 C3 C2 C1 178.3(2) . . . . ?
C4 C3 C2 C7 -0.6(3) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C25 C24 C17 P2 1.0(3) . . . . ?
C25 C24 C17 C18 -178.1(2) . . . . ?
C25 C24 C23 C21 178.9(2) . . . . ?
C22 C21 C23 C24 -179.0(2) . . . . ?
C22 C21 C20 C18 179.6(2) . . . . ?
C37 C36 C41 C40 -0.6(3) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C10 C9 C11 C12 179.5(2) . . . . ?
C62 C61 C63 C64 179.5(3) . . . . ?
C44 C43 C45 C46 174.0(2) . . . . ?
C67 C60 C61 C62 179.4(2) . . . . ?
C67 C60 C61 C63 -0.1(3) . . . . ?
C67 C66 C64 C63 0.1(4) . . . . ?
C67 C66 C64 C65 -179.8(3) . . . . ?
C19 C18 C20 C21 -179.1(2) . . . . ?
C01N C55 C54 C52 -179.5(2) . . . . ?
C01N C55 C57 C58 -179.4(2) . . . . ?
C16 C15 C14 C12 178.8(2) . . . . ?
C28 C27 C29 C30 176.9(2) . . . . ?
C34 C33 C32 C30 177.2(2) . . . . ?
C53 C52 C54 C55 178.6(2) . . . . ?
C59 C58 C57 C55 179.9(2) . . . . ?
C13 C12 C11 C9 -178.6(2) . . . . ?
C68 C67 C66 C64 177.3(3) . . . . ?
