#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:20:45 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304870 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/61/1576156.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_1576156
loop_
_publ_author_name
'Meier, David C.'
'García-Romero, Álvaro'
'González-Pinardo, Daniel'
'Rees, Nicholas H.'
'Lovstedt, Alex'
'Fernández, Israel'
'Goicoechea, Jose M.'
_publ_section_title
;
 Exceptionally large "through-space" nuclear spin coupling in a
 2,4,6-tri(phosphanyl)-1,3,5-triphosphabenzene.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              544
_journal_page_last               554
_journal_paper_doi               10.1039/d5sc07729j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C81 H114 N6 P6, C6 H14'
_chemical_formula_sum            'C87 H128 N6 P6'
_chemical_formula_weight         1443.77
_chemical_name_systematic
;
 [PCP{N(Dipp)CH2}2]3*hex
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-31 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.626(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8201(5)
_cell_length_b                   21.8399(8)
_cell_length_c                   30.2910(10)
_cell_measurement_reflns_used    280
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.82
_cell_measurement_theta_min      2.46
_cell_volume                     8472.3(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2019)'
_computing_data_collection       'BIS v6.2.14 (Bruker_AXS, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2019)'
_computing_molecular_graphics
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2437
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            241826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.409
_diffrn_reflns_theta_min         2.495
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.753055
_exptl_absorpt_correction_T_min  0.386067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         241826
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0763
_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)+(0.1198P)²+4.2750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12878
_reflns_number_total             15559
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07729j2.cif
_cod_data_source_block           24299
_cod_depositor_comments
'Adding full bibliography for 1576154--1576156.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576156
_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   0.684
_shelx_estimated_absorpt_t_max   0.804
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.27659(6) 0.12336(4) 0.61008(2) 0.03308(19) Uani 1 1 d . . . . .
P2 P 0.35305(5) 0.22496(3) 0.63919(2) 0.02626(17) Uani 1 1 d . . . . .
P3 P 0.25247(6) 0.31735(3) 0.57757(2) 0.03172(18) Uani 1 1 d . . . . .
P4 P 0.25326(6) 0.14418(4) 0.71707(2) 0.03258(19) Uani 1 1 d . . . . .
P5 P 0.20743(5) 0.33050(3) 0.67583(2) 0.02750(17) Uani 1 1 d . . . . .
P6 P 0.31444(5) 0.23593(3) 0.54422(2) 0.02481(17) Uani 1 1 d . . . . .
N1 N 0.3276(2) 0.08113(13) 0.73156(9) 0.0373(6) Uani 1 1 d . . . . .
N2 N 0.1447(2) 0.09823(13) 0.71089(9) 0.0381(6) Uani 1 1 d . . . . .
N3 N 0.41633(19) 0.25644(12) 0.51488(8) 0.0295(5) Uani 1 1 d . . . . .
N4 N 0.24287(19) 0.21616(11) 0.49857(8) 0.0285(5) Uani 1 1 d . . . . .
N5 N 0.3037(2) 0.35979(12) 0.70963(8) 0.0324(5) Uani 1 1 d . . . . .
N6 N 0.1787(2) 0.40218(11) 0.65373(8) 0.0321(5) Uani 1 1 d . . . . .
C1 C 0.2783(2) 0.16064(13) 0.65964(10) 0.0302(6) Uani 1 1 d . . . . .
C2 C 0.3399(2) 0.18704(13) 0.58625(9) 0.0275(6) Uani 1 1 d . . . . .
C3 C 0.2737(2) 0.29240(13) 0.63030(9) 0.0264(5) Uani 1 1 d . . . . .
C4 C 0.2823(3) 0.02603(15) 0.71115(12) 0.0422(7) Uani 1 1 d . . . . .
H4A H 0.308085 -0.011115 0.726891 0.051 Uiso 1 1 calc R U . . .
H4B H 0.300316 0.023115 0.679777 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1654(3) 0.03293(16) 0.71495(13) 0.0428(7) Uani 1 1 d . . . . .
H5A H 0.127205 0.009972 0.691117 0.051 Uiso 1 1 calc R U . . .
H5B H 0.143706 0.017424 0.743836 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4319(3) 0.08230(15) 0.75064(11) 0.0399(7) Uani 1 1 d . . . . .
C7 C 0.5192(3) 0.07130(16) 0.72579(12) 0.0441(8) Uani 1 1 d . . . . .
C8 C 0.6189(3) 0.07276(18) 0.74655(14) 0.0510(9) Uani 1 1 d . . . . .
H8 H 0.678344 0.064732 0.729859 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6318(3) 0.08583(19) 0.79128(14) 0.0548(10) Uani 1 1 d . . . . .
H9 H 0.699840 0.087870 0.804991 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5462(4) 0.09575(19) 0.81549(13) 0.0561(10) Uani 1 1 d . . . . .
H10 H 0.556052 0.104155 0.846173 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4450(3) 0.09398(17) 0.79688(12) 0.0457(8) Uani 1 1 d . . . . .
C12 C 0.5114(3) 0.0589(2) 0.67643(13) 0.0547(10) Uani 1 1 d . . . . .
H12 H 0.439064 0.069999 0.665556 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5867(4) 0.0987(3) 0.65158(16) 0.0806(16) Uani 1 1 d . . . . .
H13A H 0.579568 0.089494 0.619919 0.121 Uiso 1 1 calc R U . . .
H13B H 0.570564 0.141989 0.656408 0.121 Uiso 1 1 calc R U . . .
H13C H 0.658482 0.090259 0.662410 0.121 Uiso 1 1 calc R U . . .
C14 C 0.5269(5) -0.0094(3) 0.6668(2) 0.0847(17) Uani 1 1 d . . . . .
H14A H 0.521629 -0.016291 0.634849 0.127 Uiso 1 1 calc R U . . .
H14B H 0.595998 -0.022263 0.678529 0.127 Uiso 1 1 calc R U . . .
H14C H 0.472974 -0.033195 0.681017 0.127 Uiso 1 1 calc R U . . .
C15 C 0.3524(3) 0.0998(2) 0.82525(12) 0.0543(9) Uani 1 1 d . . . . .
H15 H 0.296541 0.122203 0.807718 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3749(5) 0.1357(3) 0.86835(16) 0.0852(17) Uani 1 1 d . . . . .
H16A H 0.311364 0.137616 0.885103 0.128 Uiso 1 1 calc R U . . .
H16B H 0.430183 0.114998 0.886099 0.128 Uiso 1 1 calc R U . . .
H16C H 0.397458 0.177271 0.861301 0.128 Uiso 1 1 calc R U . . .
C17 C 0.3100(5) 0.0369(3) 0.83596(17) 0.0766(14) Uani 1 1 d . . . . .
H17A H 0.249710 0.041240 0.854449 0.115 Uiso 1 1 calc R U . . .
H17B H 0.288559 0.015769 0.808467 0.115 Uiso 1 1 calc R U . . .
H17C H 0.364439 0.012976 0.851867 0.115 Uiso 1 1 calc R U . . .
C18 C 0.0395(3) 0.11899(16) 0.71526(12) 0.0415(7) Uani 1 1 d . . . . .
C19 C -0.0266(3) 0.12375(18) 0.67736(13) 0.0468(8) Uani 1 1 d . . . . .
C20 C -0.1277(3) 0.1450(2) 0.68136(16) 0.0609(11) Uani 1 1 d . . . . .
H20 H -0.173054 0.148282 0.655781 0.073 Uiso 1 1 calc R U . . .
C21 C -0.1635(4) 0.1617(2) 0.72237(18) 0.0692(13) Uani 1 1 d . . . . .
H21 H -0.231982 0.177748 0.724686 0.083 Uiso 1 1 calc R U . . .
C22 C -0.0983(4) 0.1547(2) 0.75971(16) 0.0645(12) Uani 1 1 d . . . . .
H22 H -0.123485 0.165127 0.787757 0.077 Uiso 1 1 calc R U . . .
C23 C 0.0020(3) 0.13317(18) 0.75727(13) 0.0506(9) Uani 1 1 d . . . . .
C24 C 0.0095(3) 0.10767(19) 0.63171(12) 0.0467(8) Uani 1 1 d . . . . .
H24 H 0.081230 0.089906 0.635458 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0168(3) 0.1652(2) 0.60339(14) 0.0554(10) Uani 1 1 d . . . . .
H25A H 0.040148 0.154058 0.574100 0.083 Uiso 1 1 calc R U . . .
H25B H -0.051933 0.184765 0.600341 0.083 Uiso 1 1 calc R U . . .
H25C H 0.066963 0.193742 0.617563 0.083 Uiso 1 1 calc R U . . .
C26 C -0.0607(4) 0.0595(3) 0.60872(18) 0.0757(14) Uani 1 1 d . . . . .
H26A H -0.034782 0.050472 0.579476 0.114 Uiso 1 1 calc R U . . .
H26B H -0.059910 0.022008 0.626499 0.114 Uiso 1 1 calc R U . . .
H26C H -0.132224 0.075193 0.605449 0.114 Uiso 1 1 calc R U . . .
C27 C 0.0676(4) 0.1231(2) 0.79932(14) 0.0609(11) Uani 1 1 d . . . . .
H27 H 0.132753 0.101301 0.791430 0.073 Uiso 1 1 calc R U . . .
C28 C 0.0995(6) 0.1845(3) 0.8209(2) 0.0913(18) Uani 1 1 d . . . . .
H28A H 0.141865 0.176723 0.848116 0.137 Uiso 1 1 calc R U . . .
H28B H 0.140168 0.208385 0.800443 0.137 Uiso 1 1 calc R U . . .
H28C H 0.036690 0.207388 0.828046 0.137 Uiso 1 1 calc R U . . .
C29 C 0.0107(5) 0.0827(3) 0.83174(19) 0.0919(19) Uani 1 1 d . . . . .
H29A H 0.054979 0.076889 0.858652 0.138 Uiso 1 1 calc R U . . .
H29B H -0.054794 0.102408 0.839240 0.138 Uiso 1 1 calc R U . . .
H29C H -0.004495 0.042767 0.818082 0.138 Uiso 1 1 calc R U . . .
C30 C 0.3886(3) 0.2669(2) 0.46833(12) 0.0583(11) Uani 1 1 d . . . . .
H30A H 0.439479 0.246183 0.449730 0.070 Uiso 1 1 calc R U . . .
H30B H 0.389966 0.311269 0.461769 0.070 Uiso 1 1 calc R U . . .
C31 C 0.2839(3) 0.2424(2) 0.45867(11) 0.0526(10) Uani 1 1 d . . . . .
H31A H 0.237214 0.275583 0.447458 0.063 Uiso 1 1 calc R U . . .
H31B H 0.286658 0.210541 0.435515 0.063 Uiso 1 1 calc R U . . .
C32 C 0.5233(2) 0.24921(16) 0.52968(10) 0.0348(7) Uani 1 1 d . . . . .
C33 C 0.5714(3) 0.19223(18) 0.52494(12) 0.0454(8) Uani 1 1 d . . . . .
C34 C 0.6750(3) 0.1861(2) 0.54024(17) 0.0639(12) Uani 1 1 d . . . . .
H34 H 0.709001 0.147652 0.537833 0.077 Uiso 1 1 calc R U . . .
C35 C 0.7285(3) 0.2349(3) 0.55877(18) 0.0722(14) Uani 1 1 d . . . . .
H35 H 0.799041 0.229542 0.569101 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6820(3) 0.2913(2) 0.56268(15) 0.0617(11) Uani 1 1 d . . . . .
H36 H 0.720792 0.324651 0.575200 0.074 Uiso 1 1 calc R U . . .
C37 C 0.5776(3) 0.29972(18) 0.54820(11) 0.0429(8) Uani 1 1 d . . . . .
C38 C 0.5166(3) 0.13867(17) 0.50206(14) 0.0495(9) Uani 1 1 d . . . . .
H38 H 0.442463 0.150942 0.495224 0.059 Uiso 1 1 calc R U . . .
C39 C 0.5154(4) 0.08102(19) 0.53080(16) 0.0615(11) Uani 1 1 d . . . . .
H39A H 0.479141 0.048028 0.514402 0.092 Uiso 1 1 calc R U . . .
H39B H 0.587254 0.068399 0.538548 0.092 Uiso 1 1 calc R U . . .
H39C H 0.478940 0.089722 0.557843 0.092 Uiso 1 1 calc R U . . .
C40 C 0.5662(5) 0.1235(3) 0.45797(18) 0.0807(15) Uani 1 1 d . . . . .
H40A H 0.529329 0.088759 0.443915 0.121 Uiso 1 1 calc R U . . .
H40B H 0.560832 0.159154 0.438378 0.121 Uiso 1 1 calc R U . . .
H40C H 0.639848 0.112832 0.463570 0.121 Uiso 1 1 calc R U . . .
C41 C 0.5281(3) 0.36197(18) 0.55136(13) 0.0493(9) Uani 1 1 d . . . . .
H41 H 0.452199 0.357676 0.542814 0.059 Uiso 1 1 calc R U . . .
C42 C 0.5372(5) 0.3877(3) 0.59849(19) 0.0863(17) Uani 1 1 d . . . . .
H42A H 0.504145 0.428158 0.599092 0.129 Uiso 1 1 calc R U . . .
H42B H 0.502179 0.360058 0.618540 0.129 Uiso 1 1 calc R U . . .
H42C H 0.611057 0.391409 0.607951 0.129 Uiso 1 1 calc R U . . .
C43 C 0.5754(6) 0.4065(3) 0.5193(2) 0.0915(19) Uani 1 1 d . . . . .
H43A H 0.542142 0.446687 0.521916 0.137 Uiso 1 1 calc R U . . .
H43B H 0.650534 0.410361 0.526288 0.137 Uiso 1 1 calc R U . . .
H43C H 0.564072 0.391279 0.489035 0.137 Uiso 1 1 calc R U . . .
C44 C 0.1406(2) 0.18878(14) 0.49492(9) 0.0313(6) Uani 1 1 d . . . . .
C45 C 0.1332(3) 0.12447(15) 0.49175(10) 0.0367(7) Uani 1 1 d . . . . .
C46 C 0.0339(3) 0.09924(18) 0.48551(13) 0.0484(8) Uani 1 1 d . . . . .
H46 H 0.027246 0.056026 0.483145 0.058 Uiso 1 1 calc R U . . .
C47 C -0.0552(3) 0.13472(19) 0.48265(14) 0.0518(9) Uani 1 1 d . . . . .
H47 H -0.121926 0.116061 0.478746 0.062 Uiso 1 1 calc R U . . .
C48 C -0.0465(3) 0.19732(18) 0.48550(12) 0.0451(8) Uani 1 1 d . . . . .
H48 H -0.107799 0.221734 0.483315 0.054 Uiso 1 1 calc R U . . .
C49 C 0.0508(2) 0.22584(15) 0.49153(10) 0.0350(6) Uani 1 1 d . . . . .
C50 C 0.2284(3) 0.08356(15) 0.49264(12) 0.0416(7) Uani 1 1 d . . . . .
H50 H 0.285908 0.105065 0.509845 0.050 Uiso 1 1 calc R U . . .
C51 C 0.2110(4) 0.02188(17) 0.51460(16) 0.0575(10) Uani 1 1 d . . . . .
H51A H 0.275219 -0.002431 0.514152 0.086 Uiso 1 1 calc R U . . .
H51B H 0.192316 0.028352 0.545256 0.086 Uiso 1 1 calc R U . . .
H51C H 0.154355 0.000043 0.498509 0.086 Uiso 1 1 calc R U . . .
C52 C 0.2643(5) 0.0731(3) 0.44610(15) 0.0725(14) Uani 1 1 d . . . . .
H52A H 0.325964 0.046545 0.447261 0.109 Uiso 1 1 calc R U . . .
H52B H 0.208091 0.053541 0.428176 0.109 Uiso 1 1 calc R U . . .
H52C H 0.281924 0.112488 0.432843 0.109 Uiso 1 1 calc R U . . .
C53 C 0.0545(3) 0.29505(16) 0.49349(12) 0.0413(7) Uani 1 1 d . . . . .
H53 H 0.128255 0.307416 0.501131 0.050 Uiso 1 1 calc R U . . .
C54 C -0.0138(3) 0.3199(2) 0.52929(17) 0.0620(11) Uani 1 1 d . . . . .
H54A H -0.009696 0.364741 0.529729 0.093 Uiso 1 1 calc R U . . .
H54B H -0.086323 0.307308 0.523053 0.093 Uiso 1 1 calc R U . . .
H54C H 0.010754 0.303751 0.558104 0.093 Uiso 1 1 calc R U . . .
C55 C 0.0227(4) 0.3233(2) 0.44848(16) 0.0660(12) Uani 1 1 d . . . . .
H55A H 0.025787 0.368047 0.450639 0.099 Uiso 1 1 calc R U . . .
H55B H 0.070646 0.309255 0.426315 0.099 Uiso 1 1 calc R U . . .
H55C H -0.048619 0.310656 0.439739 0.099 Uiso 1 1 calc R U . . .
C56 C 0.3386(3) 0.42029(15) 0.69476(11) 0.0378(7) Uani 1 1 d . . . . .
H56A H 0.390309 0.416057 0.671652 0.045 Uiso 1 1 calc R U . . .
H56B H 0.370478 0.443972 0.719765 0.045 Uiso 1 1 calc R U . . .
C57 C 0.2402(3) 0.45127(14) 0.67638(11) 0.0378(7) Uani 1 1 d . . . . .
H57A H 0.200735 0.469453 0.700481 0.045 Uiso 1 1 calc R U . . .
H57B H 0.257350 0.483995 0.655300 0.045 Uiso 1 1 calc R U . . .
C58 C 0.3304(3) 0.34074(15) 0.75412(10) 0.0365(7) Uani 1 1 d . . . . .
C59 C 0.4295(3) 0.31656(17) 0.76317(12) 0.0436(8) Uani 1 1 d . . . . .
C60 C 0.4575(4) 0.3003(2) 0.80694(14) 0.0628(11) Uani 1 1 d . . . . .
H60 H 0.524788 0.283703 0.813820 0.075 Uiso 1 1 calc R U . . .
C61 C 0.3889(4) 0.3082(3) 0.83989(14) 0.0734(14) Uani 1 1 d . . . . .
H61 H 0.408183 0.295860 0.869210 0.088 Uiso 1 1 calc R U . . .
C62 C 0.2931(4) 0.3337(3) 0.83080(13) 0.0668(12) Uani 1 1 d . . . . .
H62 H 0.247662 0.340107 0.854260 0.080 Uiso 1 1 calc R U . . .
C63 C 0.2602(3) 0.35076(19) 0.78799(12) 0.0473(8) Uani 1 1 d . . . . .
C64 C 0.5080(3) 0.30933(18) 0.72805(12) 0.0460(8) Uani 1 1 d . . . . .
H64 H 0.469150 0.312575 0.698753 0.055 Uiso 1 1 calc R U . . .
C65 C 0.5631(4) 0.2470(2) 0.72948(16) 0.0657(12) Uani 1 1 d . . . . .
H65A H 0.612979 0.244990 0.705962 0.099 Uiso 1 1 calc R U . . .
H65B H 0.600280 0.241717 0.758222 0.099 Uiso 1 1 calc R U . . .
H65C H 0.511165 0.214304 0.725173 0.099 Uiso 1 1 calc R U . . .
C66 C 0.5884(3) 0.3614(3) 0.73059(17) 0.0676(12) Uani 1 1 d . . . . .
H66A H 0.638662 0.355839 0.707491 0.101 Uiso 1 1 calc R U . . .
H66B H 0.552613 0.400778 0.726264 0.101 Uiso 1 1 calc R U . . .
H66C H 0.625395 0.360991 0.759635 0.101 Uiso 1 1 calc R U . . .
C67 C 0.1570(3) 0.3829(2) 0.78045(13) 0.0581(10) Uani 1 1 d . . . . .
H67 H 0.145878 0.388611 0.747811 0.070 Uiso 1 1 calc R U . . .
C68 C 0.0664(5) 0.3454(5) 0.7956(3) 0.150(4) Uani 1 1 d . . . . .
H68A H 0.001203 0.368130 0.790056 0.225 Uiso 1 1 calc R U . . .
H68B H 0.062930 0.306594 0.779351 0.225 Uiso 1 1 calc R U . . .
H68C H 0.076175 0.337030 0.827339 0.225 Uiso 1 1 calc R U . . .
C69 C 0.1611(6) 0.4469(4) 0.8011(2) 0.113(3) Uani 1 1 d . . . . .
H69A H 0.093435 0.467175 0.795939 0.170 Uiso 1 1 calc R U . . .
H69B H 0.176743 0.443375 0.832997 0.170 Uiso 1 1 calc R U . . .
H69C H 0.215665 0.471059 0.787687 0.170 Uiso 1 1 calc R U . . .
C70 C 0.0876(3) 0.42142(14) 0.62805(11) 0.0357(7) Uani 1 1 d . . . . .
C71 C 0.1015(3) 0.45916(16) 0.59073(11) 0.0445(8) Uani 1 1 d . . . . .
C72 C 0.0101(4) 0.48193(18) 0.56832(13) 0.0584(11) Uani 1 1 d . . . . .
H72 H 0.017178 0.508925 0.544049 0.070 Uiso 1 1 calc R U . . .
C73 C -0.0883(4) 0.4664(2) 0.58046(15) 0.0628(12) Uani 1 1 d . . . . .
H73 H -0.147745 0.482469 0.564565 0.075 Uiso 1 1 calc R U . . .
C74 C -0.1009(3) 0.4283(2) 0.61484(15) 0.0581(11) Uani 1 1 d . . . . .
H74 H -0.169318 0.416324 0.621975 0.070 Uiso 1 1 calc R U . . .
C75 C -0.0146(3) 0.40600(16) 0.64038(12) 0.0426(8) Uani 1 1 d . . . . .
C76 C 0.2067(4) 0.47577(17) 0.57409(12) 0.0510(9) Uani 1 1 d . . . . .
H76 H 0.261139 0.451614 0.591169 0.061 Uiso 1 1 calc R U . . .
C77 C 0.2136(5) 0.4601(2) 0.52476(13) 0.0674(13) Uani 1 1 d . . . . .
H77A H 0.282779 0.471347 0.514885 0.101 Uiso 1 1 calc R U . . .
H77B H 0.202623 0.416009 0.520460 0.101 Uiso 1 1 calc R U . . .
H77C H 0.159914 0.482795 0.507530 0.101 Uiso 1 1 calc R U . . .
C78 C 0.2308(4) 0.54434(19) 0.58074(16) 0.0659(12) Uani 1 1 d . . . . .
H78A H 0.299579 0.553579 0.569589 0.099 Uiso 1 1 calc R U . . .
H78B H 0.177496 0.568776 0.564570 0.099 Uiso 1 1 calc R U . . .
H78C H 0.230531 0.554283 0.612281 0.099 Uiso 1 1 calc R U . . .
C79 C -0.0388(3) 0.36756(18) 0.68001(13) 0.0473(8) Uani 1 1 d . . . . .
H79 H 0.028551 0.361716 0.697503 0.057 Uiso 1 1 calc R U . . .
C80 C -0.0778(6) 0.3046(3) 0.6671(2) 0.100(2) Uani 1 1 d . . . . .
H80A H -0.092434 0.281339 0.693763 0.151 Uiso 1 1 calc R U . . .
H80B H -0.141798 0.308369 0.648355 0.151 Uiso 1 1 calc R U . . .
H80C H -0.024382 0.283293 0.650794 0.151 Uiso 1 1 calc R U . . .
C81 C -0.1129(5) 0.4002(3) 0.7102(2) 0.093(2) Uani 1 1 d . . . . .
H81A H -0.084977 0.440775 0.717794 0.140 Uiso 1 1 calc R U . . .
H81B H -0.181514 0.404564 0.694856 0.140 Uiso 1 1 calc R U . . .
H81C H -0.119847 0.376147 0.737182 0.140 Uiso 1 1 calc R U . . .
C1S C 0.3295(9) 0.7030(5) 0.5845(4) 0.090(3) Uani 0.760(10) 1 d D U P A 1
H1S1 H 0.334189 0.658283 0.582919 0.134 Uiso 0.760(10) 1 calc R U P A 1
H1S2 H 0.298345 0.718816 0.556597 0.134 Uiso 0.760(10) 1 calc R U P A 1
H1S3 H 0.399612 0.720278 0.589497 0.134 Uiso 0.760(10) 1 calc R U P A 1
C2S C 0.2617(8) 0.7212(4) 0.6224(4) 0.094(3) Uani 0.760(10) 1 d D U P A 1
H2S1 H 0.292114 0.705908 0.650950 0.113 Uiso 0.760(10) 1 calc R U P A 1
H2S2 H 0.190206 0.704437 0.617842 0.113 Uiso 0.760(10) 1 calc R U P A 1
C3S C 0.2600(7) 0.7916(4) 0.6216(3) 0.096(3) Uani 0.760(10) 1 d D U P A 1
H3S1 H 0.332485 0.807334 0.623738 0.115 Uiso 0.760(10) 1 calc R U P A 1
H3S2 H 0.227006 0.805889 0.593268 0.115 Uiso 0.760(10) 1 calc R U P A 1
C4S C 0.2011(8) 0.8163(4) 0.6589(3) 0.104(3) Uani 0.760(10) 1 d D U P A 1
H4S1 H 0.126802 0.804274 0.655190 0.125 Uiso 0.760(10) 1 calc R U P A 1
H4S2 H 0.229710 0.799089 0.687124 0.125 Uiso 0.760(10) 1 calc R U P A 1
C5S C 0.2095(9) 0.8835(4) 0.6599(3) 0.099(3) Uani 0.760(10) 1 d D U P A 1
H5S1 H 0.283616 0.893471 0.667275 0.119 Uiso 0.760(10) 1 calc R U P A 1
H5S2 H 0.169084 0.897885 0.684989 0.119 Uiso 0.760(10) 1 calc R U P A 1
C6S C 0.1762(11) 0.9216(5) 0.6206(3) 0.111(4) Uani 0.760(10) 1 d D U P A 1
H6S1 H 0.187516 0.964953 0.627522 0.167 Uiso 0.760(10) 1 calc R U P A 1
H6S2 H 0.217236 0.910079 0.595418 0.167 Uiso 0.760(10) 1 calc R U P A 1
H6S3 H 0.101896 0.914525 0.613256 0.167 Uiso 0.760(10) 1 calc R U P A 1
C1T C 0.411(5) 0.684(3) 0.573(2) 0.28(3) Uani 0.240(10) 1 d D U P A 2
H1T1 H 0.420669 0.667370 0.543018 0.415 Uiso 0.240(10) 1 calc R U P A 2
H1T2 H 0.467344 0.713489 0.579925 0.415 Uiso 0.240(10) 1 calc R U P A 2
H1T3 H 0.413690 0.650846 0.594269 0.415 Uiso 0.240(10) 1 calc R U P A 2
C2T C 0.306(4) 0.716(3) 0.5734(12) 0.144(15) Uani 0.240(10) 1 d D U P A 2
H2T1 H 0.247659 0.687871 0.566808 0.173 Uiso 0.240(10) 1 calc R U P A 2
H2T2 H 0.301838 0.751128 0.552323 0.173 Uiso 0.240(10) 1 calc R U P A 2
C3T C 0.308(2) 0.7386(15) 0.6214(10) 0.097(9) Uani 0.240(10) 1 d D U P A 2
H3T1 H 0.329395 0.703822 0.640742 0.116 Uiso 0.240(10) 1 calc R U P A 2
H3T2 H 0.362663 0.770479 0.625173 0.116 Uiso 0.240(10) 1 calc R U P A 2
C4T C 0.209(3) 0.7641(11) 0.6376(12) 0.118(9) Uani 0.240(10) 1 d D U P A 2
H4T1 H 0.149760 0.737826 0.627433 0.142 Uiso 0.240(10) 1 calc R U P A 2
H4T2 H 0.212212 0.764325 0.670336 0.142 Uiso 0.240(10) 1 calc R U P A 2
C5T C 0.193(2) 0.8246(9) 0.6216(8) 0.094(8) Uani 0.240(10) 1 d D U P A 2
H5T1 H 0.127776 0.819366 0.603138 0.113 Uiso 0.240(10) 1 calc R U P A 2
H5T2 H 0.248489 0.827841 0.600168 0.113 Uiso 0.240(10) 1 calc R U P A 2
C6T C 0.183(5) 0.8874(12) 0.6352(12) 0.150(17) Uani 0.240(10) 1 d D U P A 2
H6T1 H 0.171694 0.913348 0.609000 0.225 Uiso 0.240(10) 1 calc R U P A 2
H6T2 H 0.124283 0.891488 0.654352 0.225 Uiso 0.240(10) 1 calc R U P A 2
H6T3 H 0.247701 0.900154 0.651316 0.225 Uiso 0.240(10) 1 calc R U P A 2
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
C1 P1 C2 89.79(13) . . ?
C1 P1 P2 45.26(10) . . ?
C2 P1 P2 44.72(9) . . ?
C3 P2 C2 102.30(13) . . ?
C3 P2 C1 112.22(13) . . ?
C2 P2 C1 85.37(13) . . ?
C3 P2 P1 116.83(9) . . ?
C2 P2 P1 43.91(9) . . ?
C1 P2 P1 41.63(10) . . ?
C3 P3 P6 97.25(10) . . ?
N2 P4 N1 89.80(14) . . ?
N2 P4 C1 100.87(14) . . ?
N1 P4 C1 106.41(14) . . ?
N5 P5 N6 91.63(13) . . ?
N5 P5 C3 105.88(13) . . ?
N6 P5 C3 102.40(13) . . ?
N3 P6 N4 92.39(12) . . ?
N3 P6 C2 116.27(13) . . ?
N4 P6 C2 122.64(13) . . ?
N3 P6 P3 109.44(10) . . ?
N4 P6 P3 112.87(9) . . ?
C2 P6 P3 103.07(10) . . ?
C6 N1 C4 122.0(3) . . ?
C6 N1 P4 125.8(2) . . ?
C4 N1 P4 110.3(2) . . ?
C18 N2 C5 118.1(3) . . ?
C18 N2 P4 124.4(2) . . ?
C5 N2 P4 114.8(2) . . ?
C32 N3 C30 120.5(3) . . ?
C32 N3 P6 124.3(2) . . ?
C30 N3 P6 113.2(2) . . ?
C44 N4 C31 117.5(2) . . ?
C44 N4 P6 129.07(19) . . ?
C31 N4 P6 112.1(2) . . ?
C58 N5 C56 119.0(3) . . ?
C58 N5 P5 126.4(2) . . ?
C56 N5 P5 112.2(2) . . ?
C70 N6 C57 116.2(2) . . ?
C70 N6 P5 128.7(2) . . ?
C57 N6 P5 112.0(2) . . ?
P1 C1 P4 138.68(18) . . ?
P1 C1 P2 93.11(14) . . ?
P4 C1 P2 126.52(17) . . ?
P6 C2 P1 136.62(18) . . ?
P6 C2 P2 112.82(16) . . ?
P1 C2 P2 91.37(13) . . ?
P3 C3 P2 117.88(16) . . ?
P3 C3 P5 119.83(16) . . ?
P2 C3 P5 122.09(15) . . ?
N1 C4 C5 105.1(3) . . ?
N1 C4 H4A 110.7 . . ?
C5 C4 H4A 110.7 . . ?
N1 C4 H4B 110.7 . . ?
C5 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
N2 C5 C4 105.6(3) . . ?
N2 C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
N2 C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
C7 C6 C11 119.9(3) . . ?
C7 C6 N1 122.4(3) . . ?
C11 C6 N1 117.7(3) . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 C12 122.9(3) . . ?
C8 C7 C12 117.6(4) . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 122.4(4) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C6 118.0(4) . . ?
C10 C11 C15 120.8(3) . . ?
C6 C11 C15 121.1(3) . . ?
C7 C12 C13 111.8(4) . . ?
C7 C12 C14 110.9(4) . . ?
C13 C12 C14 111.8(4) . . ?
C7 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 110.2(4) . . ?
C11 C15 C16 113.9(4) . . ?
C17 C15 C16 109.6(4) . . ?
C11 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.3(3) . . ?
C19 C18 N2 118.9(3) . . ?
C23 C18 N2 120.8(3) . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 C24 118.8(4) . . ?
C18 C19 C24 122.1(3) . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C18 118.7(4) . . ?
C22 C23 C27 119.4(4) . . ?
C18 C23 C27 121.9(4) . . ?
C19 C24 C25 110.5(3) . . ?
C19 C24 C26 112.1(3) . . ?
C25 C24 C26 111.1(4) . . ?
C19 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 111.3(4) . . ?
C23 C27 C28 111.0(4) . . ?
C29 C27 C28 110.8(5) . . ?
C23 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 108.5(3) . . ?
N3 C30 H30A 110.0 . . ?
C31 C30 H30A 110.0 . . ?
N3 C30 H30B 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
N4 C31 C30 109.9(3) . . ?
N4 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
N4 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C37 121.8(3) . . ?
C33 C32 N3 119.1(3) . . ?
C37 C32 N3 119.2(3) . . ?
C34 C33 C32 118.0(4) . . ?
C34 C33 C38 119.5(4) . . ?
C32 C33 C38 122.4(3) . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 118.0(4) . . ?
C36 C37 C41 119.8(4) . . ?
C32 C37 C41 122.1(3) . . ?
C33 C38 C39 113.0(4) . . ?
C33 C38 C40 111.2(4) . . ?
C39 C38 C40 109.3(4) . . ?
C33 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C43 110.9(4) . . ?
C37 C41 C42 112.1(4) . . ?
C43 C41 C42 110.1(4) . . ?
C37 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 121.0(3) . . ?
C49 C44 N4 120.4(3) . . ?
C45 C44 N4 118.5(3) . . ?
C46 C45 C44 117.5(3) . . ?
C46 C45 C50 120.1(3) . . ?
C44 C45 C50 122.4(3) . . ?
C47 C46 C45 122.4(3) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C48 C47 C46 119.3(3) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 121.4(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C44 118.3(3) . . ?
C48 C49 C53 118.5(3) . . ?
C44 C49 C53 123.2(3) . . ?
C45 C50 C52 110.5(3) . . ?
C45 C50 C51 113.3(3) . . ?
C52 C50 C51 109.2(3) . . ?
C45 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
C51 C50 H50 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 C54 111.4(3) . . ?
C49 C53 C55 111.1(3) . . ?
C54 C53 C55 110.5(4) . . ?
C49 C53 H53 107.9 . . ?
C54 C53 H53 107.9 . . ?
C55 C53 H53 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N5 C56 C57 104.7(3) . . ?
N5 C56 H56A 110.8 . . ?
C57 C56 H56A 110.8 . . ?
N5 C56 H56B 110.8 . . ?
C57 C56 H56B 110.8 . . ?
H56A C56 H56B 108.9 . . ?
N6 C57 C56 105.3(2) . . ?
N6 C57 H57A 110.7 . . ?
C56 C57 H57A 110.7 . . ?
N6 C57 H57B 110.7 . . ?
C56 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
C59 C58 C63 121.5(3) . . ?
C59 C58 N5 118.1(3) . . ?
C63 C58 N5 120.3(3) . . ?
C58 C59 C60 118.3(4) . . ?
C58 C59 C64 122.3(3) . . ?
C60 C59 C64 119.4(3) . . ?
C61 C60 C59 120.7(4) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 120.4(4) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 121.8(4) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C58 117.2(4) . . ?
C62 C63 C67 119.4(4) . . ?
C58 C63 C67 123.1(3) . . ?
C59 C64 C65 113.3(4) . . ?
C59 C64 C66 110.9(3) . . ?
C65 C64 C66 110.5(4) . . ?
C59 C64 H64 107.3 . . ?
C65 C64 H64 107.3 . . ?
C66 C64 H64 107.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C68 112.5(5) . . ?
C63 C67 C69 110.5(4) . . ?
C68 C67 C69 112.5(6) . . ?
C63 C67 H67 107.0 . . ?
C68 C67 H67 107.0 . . ?
C69 C67 H67 107.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C75 120.0(3) . . ?
C71 C70 N6 118.2(3) . . ?
C75 C70 N6 121.7(3) . . ?
C70 C71 C72 117.0(4) . . ?
C70 C71 C76 123.7(3) . . ?
C72 C71 C76 119.3(4) . . ?
C73 C72 C71 122.3(4) . . ?
C73 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C74 C73 C72 120.2(4) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 121.3(4) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C74 C75 C70 119.0(4) . . ?
C74 C75 C79 116.4(4) . . ?
C70 C75 C79 124.6(3) . . ?
C71 C76 C77 111.3(4) . . ?
C71 C76 C78 111.6(4) . . ?
C77 C76 C78 108.9(3) . . ?
C71 C76 H76 108.3 . . ?
C77 C76 H76 108.3 . . ?
C78 C76 H76 108.3 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C75 112.2(4) . . ?
C80 C79 C81 111.9(5) . . ?
C75 C79 C81 111.9(4) . . ?
C80 C79 H79 106.8 . . ?
C75 C79 H79 106.8 . . ?
C81 C79 H79 106.8 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 104.8(8) . . ?
C1S C2S H2S1 110.8 . . ?
C3S C2S H2S1 110.8 . . ?
C1S C2S H2S2 110.8 . . ?
C3S C2S H2S2 110.8 . . ?
H2S1 C2S H2S2 108.9 . . ?
C4S C3S C2S 111.0(8) . . ?
C4S C3S H3S1 109.4 . . ?
C2S C3S H3S1 109.4 . . ?
C4S C3S H3S2 109.4 . . ?
C2S C3S H3S2 109.4 . . ?
H3S1 C3S H3S2 108.0 . . ?
C5S C4S C3S 109.8(8) . . ?
C5S C4S H4S1 109.7 . . ?
C3S C4S H4S1 109.7 . . ?
C5S C4S H4S2 109.7 . . ?
C3S C4S H4S2 109.7 . . ?
H4S1 C4S H4S2 108.2 . . ?
C4S C5S C6S 121.2(9) . . ?
C4S C5S H5S1 107.0 . . ?
C6S C5S H5S1 107.0 . . ?
C4S C5S H5S2 107.0 . . ?
C6S C5S H5S2 107.0 . . ?
H5S1 C5S H5S2 106.8 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C1T C2T C3T 101(2) . . ?
C1T C2T H2T1 111.6 . . ?
C3T C2T H2T1 111.6 . . ?
C1T C2T H2T2 111.6 . . ?
C3T C2T H2T2 111.6 . . ?
H2T1 C2T H2T2 109.4 . . ?
C4T C3T C2T 117(2) . . ?
C4T C3T H3T1 108.0 . . ?
C2T C3T H3T1 108.0 . . ?
C4T C3T H3T2 108.0 . . ?
C2T C3T H3T2 108.0 . . ?
H3T1 C3T H3T2 107.3 . . ?
C5T C4T C3T 110(2) . . ?
C5T C4T H4T1 109.6 . . ?
C3T C4T H4T1 109.6 . . ?
C5T C4T H4T2 109.6 . . ?
C3T C4T H4T2 109.6 . . ?
H4T1 C4T H4T2 108.1 . . ?
C4T C5T C6T 144(3) . . ?
C4T C5T H5T1 101.1 . . ?
C6T C5T H5T1 101.1 . . ?
C4T C5T H5T2 101.1 . . ?
C6T C5T H5T2 101.1 . . ?
H5T1 C5T H5T2 104.5 . . ?
C5T C6T H6T1 109.5 . . ?
C5T C6T H6T2 109.5 . . ?
H6T1 C6T H6T2 109.5 . . ?
C5T C6T H6T3 109.5 . . ?
H6T1 C6T H6T3 109.5 . . ?
H6T2 C6T H6T3 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 C1 1.707(3) . ?
P1 C2 1.780(3) . ?
P1 P2 2.5657(10) . ?
P2 C3 1.803(3) . ?
P2 C2 1.806(3) . ?
P2 C1 1.825(3) . ?
P3 C3 1.698(3) . ?
P3 P6 2.2106(10) . ?
P4 N2 1.719(3) . ?
P4 N1 1.720(3) . ?
P4 C1 1.819(3) . ?
P5 N5 1.693(3) . ?
P5 N6 1.736(3) . ?
P5 C3 1.850(3) . ?
P6 N3 1.674(2) . ?
P6 N4 1.681(2) . ?
P6 C2 1.682(3) . ?
N1 C6 1.433(4) . ?
N1 C4 1.461(4) . ?
N2 C18 1.434(4) . ?
N2 C5 1.455(4) . ?
N3 C32 1.432(4) . ?
N3 C30 1.456(4) . ?
N4 C44 1.441(4) . ?
N4 C31 1.457(4) . ?
N5 C58 1.437(4) . ?
N5 C56 1.472(4) . ?
N6 C70 1.437(4) . ?
N6 C57 1.480(4) . ?
C4 C5 1.516(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.397(5) . ?
C6 C11 1.426(5) . ?
C7 C8 1.399(5) . ?
C7 C12 1.518(5) . ?
C8 C9 1.387(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(6) . ?
C10 H10 0.9500 . ?
C11 C15 1.503(6) . ?
C12 C13 1.523(7) . ?
C12 C14 1.534(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.518(7) . ?
C15 C16 1.539(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.399(6) . ?
C18 C23 1.415(5) . ?
C19 C20 1.388(6) . ?
C19 C24 1.519(5) . ?
C20 C21 1.393(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9500 . ?
C23 C27 1.509(6) . ?
C24 C25 1.527(5) . ?
C24 C26 1.531(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.530(6) . ?
C27 C28 1.540(8) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.462(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.399(5) . ?
C32 C37 1.407(5) . ?
C33 C34 1.393(6) . ?
C33 C38 1.516(6) . ?
C34 C35 1.373(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(5) . ?
C36 H36 0.9500 . ?
C37 C41 1.505(6) . ?
C38 C39 1.531(6) . ?
C38 C40 1.541(6) . ?
C38 H38 1.0000 . ?
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 C43 1.521(6) . ?
C41 C42 1.534(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.408(5) . ?
C44 C45 1.411(4) . ?
C45 C46 1.392(5) . ?
C45 C50 1.512(5) . ?
C46 C47 1.380(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(5) . ?
C48 H48 0.9500 . ?
C49 C53 1.513(5) . ?
C50 C52 1.520(5) . ?
C50 C51 1.523(5) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.525(6) . ?
C53 C55 1.535(5) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.515(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.391(5) . ?
C58 C63 1.412(5) . ?
C59 C60 1.403(5) . ?
C59 C64 1.506(5) . ?
C60 C61 1.371(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.365(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(5) . ?
C62 H62 0.9500 . ?
C63 C67 1.506(6) . ?
C64 C65 1.534(6) . ?
C64 C66 1.536(6) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.511(8) . ?
C67 C69 1.531(8) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.417(5) . ?
C70 C75 1.419(5) . ?
C71 C72 1.417(6) . ?
C71 C76 1.505(6) . ?
C72 C73 1.373(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.348(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.408(5) . ?
C74 H74 0.9500 . ?
C75 C79 1.509(6) . ?
C76 C77 1.540(5) . ?
C76 C78 1.540(5) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.508(6) . ?
C79 C81 1.524(6) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C1S C2S 1.525(12) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.539(11) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.487(10) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.471(11) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.498(12) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C1T C2T 1.52(2) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.53(2) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.49(2) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T C5T 1.420(19) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5T C6T 1.44(2) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 0.9800 . ?
