#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:41:27 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302673 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/91/7719167.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_7719167
loop_
_publ_author_name
'Kushik, ?'
'Rippke, Mirko'
'Drexler, Hans-Joachim'
'Dankert, Fabian'
'Hering-Junghans, Christian'
'Beweries, Torsten'
_publ_section_title
;
 Coordination and C-H activation of an amidobis(phosphaalkene) ligand at
 rhodium(I).
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12913
_journal_page_last               12918
_journal_paper_doi               10.1039/d5dt01734c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C76 H87 N P2'
_chemical_formula_sum            'C76 H87 N P2'
_chemical_formula_weight         1076.40
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-14 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                94.506(2)
_cell_angle_beta                 104.144(2)
_cell_angle_gamma                101.521(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7081(4)
_cell_length_b                   16.8302(6)
_cell_length_c                   20.7021(7)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.54
_cell_measurement_theta_min      3.26
_cell_volume                     3512.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3v2020.1 (Farrugia, 2020)'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52461
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.768
_diffrn_reflns_theta_max         66.768
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         12407
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0478
_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)+(0.0766P)²+0.9495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11078
_reflns_number_total             12407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01734c3.cif
_cod_data_source_block           ax2804_DippTer2_PNP_cmpd1b
_cod_depositor_comments
'Adding full bibliography for 7719162--7719167.cif.'
_cod_database_code               7719167
_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   0.817
_shelx_estimated_absorpt_t_max   0.913
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
C1 C 0.25587(16) 0.70005(10) 0.19720(8) 0.0390(3) Uani 1 1 d . . . . .
C2 C 0.34384(17) 0.77112(10) 0.23467(8) 0.0420(3) Uani 1 1 d . . . . .
C3 C 0.30702(19) 0.84526(11) 0.22190(9) 0.0486(4) Uani 1 1 d . . . . .
H3 H 0.363288 0.894626 0.246996 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1921(2) 0.85019(11) 0.17425(9) 0.0511(4) Uani 1 1 d . . . . .
C5 C 0.10911(18) 0.77939(11) 0.13748(9) 0.0488(4) Uani 1 1 d . . . . .
H5 H 0.031342 0.781866 0.104465 0.059 Uiso 1 1 calc R U . . .
C6 C 0.13955(16) 0.70367(10) 0.14881(8) 0.0421(4) Uani 1 1 d . . . . .
C7 C 0.1600(3) 0.93274(13) 0.16463(12) 0.0708(6) Uani 1 1 d . . . . .
H7A H 0.174643 0.948320 0.121988 0.106 Uiso 1 1 calc R U . . .
H7B H 0.217168 0.973774 0.201752 0.106 Uiso 1 1 calc R U . . .
H7C H 0.067234 0.929608 0.163905 0.106 Uiso 1 1 calc R U . . .
C8 C 0.14648(15) 0.56943(10) 0.15445(8) 0.0390(3) Uani 1 1 d . . . . .
C9 C 0.10520(16) 0.48388(10) 0.13975(8) 0.0411(3) Uani 1 1 d . . . . .
C10 C -0.01615(16) 0.45432(11) 0.09093(8) 0.0470(4) Uani 1 1 d . . . . .
H10 H -0.047848 0.396733 0.079973 0.056 Uiso 1 1 calc R U . . .
C11 C -0.09266(16) 0.50399(12) 0.05770(8) 0.0483(4) Uani 1 1 d . . . . .
C12 C -0.04893(17) 0.58770(12) 0.07300(8) 0.0477(4) Uani 1 1 d . . . . .
H12 H -0.099658 0.622610 0.050611 0.057 Uiso 1 1 calc R U . . .
C13 C 0.07041(16) 0.62113(11) 0.12161(8) 0.0420(3) Uani 1 1 d . . . . .
C14 C -0.21995(18) 0.46619(14) 0.00478(10) 0.0577(5) Uani 1 1 d . . . . .
H14A H -0.291080 0.449968 0.026491 0.086 Uiso 1 1 calc R U . . .
H14B H -0.208980 0.417901 -0.021036 0.086 Uiso 1 1 calc R U . . .
H14C H -0.242441 0.506154 -0.025499 0.086 Uiso 1 1 calc R U . . .
C15 C 0.46361(17) 0.77460(10) 0.28678(8) 0.0420(3) Uani 1 1 d . . . . .
H15 H 0.511918 0.827937 0.307452 0.050 Uiso 1 1 calc R U . . .
C16 C 0.66087(15) 0.74509(9) 0.39143(8) 0.0372(3) Uani 1 1 d . . . . .
C17 C 0.77481(15) 0.71315(9) 0.40292(8) 0.0382(3) Uani 1 1 d . . . . .
C18 C 0.86659(17) 0.73117(10) 0.46568(8) 0.0439(4) Uani 1 1 d . . . . .
H18 H 0.943345 0.709303 0.473004 0.053 Uiso 1 1 calc R U . . .
C19 C 0.84754(18) 0.78051(10) 0.51755(9) 0.0479(4) Uani 1 1 d . . . . .
H19 H 0.906545 0.788801 0.561244 0.057 Uiso 1 1 calc R U . . .
C20 C 0.74140(18) 0.81749(10) 0.50478(8) 0.0457(4) Uani 1 1 d . . . . .
H20 H 0.731330 0.854112 0.539489 0.055 Uiso 1 1 calc R U . . .
C21 C 0.64905(16) 0.80248(9) 0.44247(8) 0.0399(3) Uani 1 1 d . . . . .
C22 C 0.55179(17) 0.85666(9) 0.43101(8) 0.0412(3) Uani 1 1 d . . . . .
C23 C 0.42285(17) 0.83172(10) 0.43668(8) 0.0424(3) Uani 1 1 d . . . . .
C24 C 0.34071(18) 0.88649(11) 0.42678(9) 0.0497(4) Uani 1 1 d . . . . .
H24 H 0.252665 0.870270 0.430295 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3846(2) 0.96412(11) 0.41193(10) 0.0549(4) Uani 1 1 d . . . . .
H25 H 0.327033 1.000751 0.405497 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5115(2) 0.98824(10) 0.40647(10) 0.0541(4) Uani 1 1 d . . . . .
H26 H 0.541262 1.041836 0.396623 0.065 Uiso 1 1 calc R U . . .
C27 C 0.59716(19) 0.93533(10) 0.41516(9) 0.0481(4) Uani 1 1 d . . . . .
C28 C 0.37115(18) 0.74743(10) 0.45457(10) 0.0502(4) Uani 1 1 d . . . . .
H28 H 0.433202 0.712298 0.447829 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3717(3) 0.75397(15) 0.52835(12) 0.0779(7) Uani 1 1 d . . . . .
H29A H 0.460789 0.780260 0.556159 0.117 Uiso 1 1 calc R U . . .
H29B H 0.345214 0.699098 0.540331 0.117 Uiso 1 1 calc R U . . .
H29C H 0.309407 0.786757 0.536103 0.117 Uiso 1 1 calc R U . . .
C30 C 0.2339(2) 0.70602(13) 0.40961(13) 0.0691(6) Uani 1 1 d . . . . .
H30A H 0.170466 0.738550 0.416087 0.104 Uiso 1 1 calc R U . . .
H30B H 0.206779 0.651132 0.421423 0.104 Uiso 1 1 calc R U . . .
H30C H 0.236324 0.701793 0.362470 0.104 Uiso 1 1 calc R U . . .
C31 C 0.7342(2) 0.96326(11) 0.40418(11) 0.0611(5) Uani 1 1 d . . . . .
H31 H 0.774859 0.914663 0.404792 0.073 Uiso 1 1 calc R U . . .
C32 C 0.8246(2) 1.02859(14) 0.46016(15) 0.0808(7) Uani 1 1 d . . . . .
H32A H 0.785804 1.076473 0.462105 0.121 Uiso 1 1 calc R U . . .
H32B H 0.911305 1.044606 0.451233 0.121 Uiso 1 1 calc R U . . .
H32C H 0.834939 1.006779 0.503201 0.121 Uiso 1 1 calc R U . . .
C33 C 0.7246(3) 0.99197(17) 0.33503(15) 0.0922(9) Uani 1 1 d . . . . .
H33A H 0.665548 0.948797 0.300127 0.138 Uiso 1 1 calc R U . . .
H33B H 0.812675 1.003988 0.327197 0.138 Uiso 1 1 calc R U . . .
H33C H 0.689427 1.041463 0.333547 0.138 Uiso 1 1 calc R U . . .
C34 C 0.80981(15) 0.66534(10) 0.34791(8) 0.0383(3) Uani 1 1 d . . . . .
C35 C 0.85746(16) 0.70699(10) 0.29912(8) 0.0439(4) Uani 1 1 d . . . . .
C36 C 0.91287(18) 0.66535(11) 0.25679(9) 0.0519(4) Uani 1 1 d . . . . .
H36 H 0.944457 0.692515 0.223424 0.062 Uiso 1 1 calc R U . . .
C37 C 0.92305(18) 0.58571(12) 0.26206(10) 0.0530(4) Uani 1 1 d . . . . .
H37 H 0.965249 0.559382 0.234117 0.064 Uiso 1 1 calc R U . . .
C38 C 0.87145(16) 0.54412(11) 0.30830(9) 0.0454(4) Uani 1 1 d . . . . .
H38 H 0.876763 0.488777 0.311175 0.054 Uiso 1 1 calc R U . . .
C39 C 0.81200(15) 0.58247(10) 0.35054(8) 0.0391(3) Uani 1 1 d . . . . .
C40 C 0.85651(17) 0.79636(11) 0.29392(9) 0.0485(4) Uani 1 1 d . . . . .
H40 H 0.789010 0.810140 0.316114 0.058 Uiso 1 1 calc R U . . .
C41 C 0.9902(2) 0.85122(13) 0.33229(14) 0.0723(6) Uani 1 1 d . . . . .
H41A H 1.009708 0.842432 0.379609 0.108 Uiso 1 1 calc R U . . .
H41B H 0.987402 0.908648 0.329070 0.108 Uiso 1 1 calc R U . . .
H41C H 1.059332 0.837759 0.312787 0.108 Uiso 1 1 calc R U . . .
C42 C 0.8175(3) 0.81430(15) 0.22134(11) 0.0712(6) Uani 1 1 d . . . . .
H42A H 0.885293 0.805219 0.199052 0.107 Uiso 1 1 calc R U . . .
H42B H 0.809718 0.871318 0.221096 0.107 Uiso 1 1 calc R U . . .
H42C H 0.732424 0.777845 0.197351 0.107 Uiso 1 1 calc R U . . .
C43 C 0.74506(17) 0.53214(10) 0.39575(8) 0.0424(3) Uani 1 1 d . . . . .
H43 H 0.701524 0.568099 0.419350 0.051 Uiso 1 1 calc R U . . .
C44 C 0.8438(2) 0.50245(13) 0.44892(10) 0.0591(5) Uani 1 1 d . . . . .
H44A H 0.885086 0.465022 0.427085 0.089 Uiso 1 1 calc R U . . .
H44B H 0.798003 0.473774 0.478906 0.089 Uiso 1 1 calc R U . . .
H44C H 0.912080 0.549405 0.475062 0.089 Uiso 1 1 calc R U . . .
C45 C 0.6376(2) 0.45988(12) 0.35398(10) 0.0578(5) Uani 1 1 d . . . . .
H45A H 0.677601 0.424077 0.329704 0.087 Uiso 1 1 calc R U . . .
H45B H 0.572012 0.480285 0.321704 0.087 Uiso 1 1 calc R U . . .
H45C H 0.594238 0.428991 0.383794 0.087 Uiso 1 1 calc R U . . .
C46 C 0.18245(16) 0.42791(10) 0.17106(8) 0.0410(3) Uani 1 1 d . . . . .
H46 H 0.266849 0.450519 0.201321 0.049 Uiso 1 1 calc R U . . .
C47 C 0.26566(17) 0.28751(9) 0.20533(8) 0.0421(3) Uani 1 1 d . . . . .
C48 C 0.36269(17) 0.26810(10) 0.17605(8) 0.0436(4) Uani 1 1 d . . . . .
C49 C 0.4578(2) 0.23192(12) 0.21244(9) 0.0553(5) Uani 1 1 d . . . . .
H49 H 0.523355 0.218127 0.192753 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4588(2) 0.21551(14) 0.27725(10) 0.0660(6) Uani 1 1 d . . . . .
H50 H 0.526441 0.192515 0.302197 0.079 Uiso 1 1 calc R U . . .
C51 C 0.3611(2) 0.23271(12) 0.30537(10) 0.0602(5) Uani 1 1 d . . . . .
H51 H 0.361413 0.220827 0.349514 0.072 Uiso 1 1 calc R U . . .
C52 C 0.26254(19) 0.26711(10) 0.26983(9) 0.0478(4) Uani 1 1 d . . . . .
C53 C 0.35961(16) 0.28417(10) 0.10522(8) 0.0420(3) Uani 1 1 d . . . . .
C54 C 0.28214(18) 0.22535(10) 0.05082(9) 0.0470(4) Uani 1 1 d . . . . .
C55 C 0.27473(18) 0.24357(11) -0.01437(9) 0.0486(4) Uani 1 1 d . . . . .
H55 H 0.221261 0.204668 -0.051455 0.058 Uiso 1 1 calc R U . . .
C56 C 0.34343(18) 0.31683(11) -0.02588(8) 0.0468(4) Uani 1 1 d . . . . .
H56 H 0.336756 0.328490 -0.070601 0.056 Uiso 1 1 calc R U . . .
C57 C 0.42261(17) 0.37374(10) 0.02801(8) 0.0450(4) Uani 1 1 d . . . . .
H57 H 0.471017 0.423910 0.019723 0.054 Uiso 1 1 calc R U . . .
C58 C 0.43228(16) 0.35864(10) 0.09370(8) 0.0419(3) Uani 1 1 d . . . . .
C59 C 0.2099(2) 0.14127(12) 0.06067(10) 0.0615(5) Uani 1 1 d . . . . .
H59 H 0.232355 0.137460 0.109966 0.074 Uiso 1 1 calc R U . . .
C60 C 0.0618(3) 0.12803(15) 0.03576(16) 0.0882(8) Uani 1 1 d . . . . .
H60A H 0.032819 0.172756 0.056799 0.132 Uiso 1 1 calc R U . . .
H60B H 0.019757 0.075887 0.047461 0.132 Uiso 1 1 calc R U . . .
H60C H 0.036516 0.126848 -0.013169 0.132 Uiso 1 1 calc R U . . .
C61 C 0.2560(3) 0.07318(15) 0.02624(19) 0.1021(10) Uani 1 1 d . . . . .
H61A H 0.237796 0.076651 -0.022077 0.153 Uiso 1 1 calc R U . . .
H61B H 0.208601 0.019911 0.033471 0.153 Uiso 1 1 calc R U . . .
H61C H 0.351230 0.079300 0.045244 0.153 Uiso 1 1 calc R U . . .
C62 C 0.52618(19) 0.41896(11) 0.15209(9) 0.0516(4) Uani 1 1 d . . . . .
H62 H 0.494196 0.409442 0.192970 0.062 Uiso 1 1 calc R U . . .
C63 C 0.5326(2) 0.50857(12) 0.14254(11) 0.0658(5) Uani 1 1 d . . . . .
H63A H 0.571768 0.521132 0.105358 0.099 Uiso 1 1 calc R U . . .
H63B H 0.587111 0.543640 0.183884 0.099 Uiso 1 1 calc R U . . .
H63C H 0.443176 0.518473 0.132227 0.099 Uiso 1 1 calc R U . . .
C64 C 0.6639(2) 0.40025(15) 0.16491(11) 0.0700(6) Uani 1 1 d . . . . .
H64A H 0.658663 0.343859 0.174778 0.105 Uiso 1 1 calc R U . . .
H64B H 0.724629 0.438036 0.203245 0.105 Uiso 1 1 calc R U . . .
H64C H 0.696450 0.406900 0.124889 0.105 Uiso 1 1 calc R U . . .
C65A C 0.1542(6) 0.2770(4) 0.2994(4) 0.0412(12) Uani 0.784(4) 1 d D U P A 1
C66A C 0.0398(4) 0.2125(2) 0.28263(17) 0.0522(8) Uani 0.784(4) 1 d D U P A 1
C67A C -0.0690(4) 0.2230(3) 0.3052(2) 0.0632(10) Uani 0.784(4) 1 d D U P A 1
H67A H -0.146474 0.180173 0.293886 0.076 Uiso 0.784(4) 1 calc R U P A 1
C68A C -0.0662(11) 0.2943(7) 0.3436(6) 0.065(2) Uani 0.784(4) 1 d D U P A 1
H68A H -0.141348 0.300344 0.358565 0.077 Uiso 0.784(4) 1 calc R U P A 1
C69A C 0.0461(11) 0.3572(11) 0.3605(9) 0.0566(14) Uani 0.784(4) 1 d D U P A 1
H69A H 0.046788 0.406096 0.386923 0.068 Uiso 0.784(4) 1 calc R U P A 1
C70A C 0.1587(7) 0.3504(5) 0.3394(4) 0.044(2) Uani 0.784(4) 1 d D U P A 1
C71A C 0.0390(3) 0.13118(17) 0.24488(15) 0.0672(9) Uani 0.784(4) 1 d D . P A 1
H71A H 0.105568 0.141779 0.218291 0.081 Uiso 0.784(4) 1 calc R U P A 1
C72A C -0.0921(4) 0.0892(2) 0.1966(2) 0.0991(14) Uani 0.784(4) 1 d D . P A 1
H72A H -0.084184 0.037451 0.174496 0.149 Uiso 0.784(4) 1 calc R U P A 1
H72B H -0.159524 0.078158 0.221376 0.149 Uiso 0.784(4) 1 calc R U P A 1
H72C H -0.117640 0.124574 0.162723 0.149 Uiso 0.784(4) 1 calc R U P A 1
C73A C 0.0842(4) 0.07507(17) 0.29607(18) 0.0848(11) Uani 0.784(4) 1 d D . P A 1
H73A H 0.169343 0.103067 0.327077 0.127 Uiso 0.784(4) 1 calc R U P A 1
H73B H 0.018354 0.061421 0.321428 0.127 Uiso 0.784(4) 1 calc R U P A 1
H73C H 0.093845 0.024751 0.272510 0.127 Uiso 0.784(4) 1 calc R U P A 1
C74A C 0.2828(7) 0.4165(5) 0.3609(4) 0.0505(16) Uani 0.784(4) 1 d D U P A 1
H74A H 0.339091 0.408649 0.329885 0.061 Uiso 0.784(4) 1 calc R U P A 1
C75A C 0.2531(13) 0.5015(4) 0.3575(5) 0.079(2) Uani 0.784(4) 1 d D U P A 1
H75A H 0.336160 0.543197 0.371817 0.118 Uiso 0.784(4) 1 calc R U P A 1
H75B H 0.207063 0.505865 0.311222 0.118 Uiso 0.784(4) 1 calc R U P A 1
H75C H 0.197074 0.509922 0.387241 0.118 Uiso 0.784(4) 1 calc R U P A 1
C76A C 0.359(2) 0.4090(10) 0.4322(8) 0.073(2) Uani 0.784(4) 1 d D U P A 1
H76A H 0.440062 0.452156 0.446354 0.109 Uiso 0.784(4) 1 calc R U P A 1
H76B H 0.303683 0.414651 0.462979 0.109 Uiso 0.784(4) 1 calc R U P A 1
H76C H 0.381314 0.355358 0.432906 0.109 Uiso 0.784(4) 1 calc R U P A 1
C65B C 0.122(2) 0.2809(17) 0.2869(14) 0.043(5) Uani 0.216(4) 1 d D U P A 2
C66B C -0.0002(13) 0.2288(7) 0.2638(7) 0.051(3) Uani 0.216(4) 1 d D U P A 2
C67B C -0.1011(17) 0.2433(11) 0.2896(9) 0.068(4) Uani 0.216(4) 1 d D U P A 2
H67B H -0.188029 0.210262 0.272080 0.082 Uiso 0.216(4) 1 calc R U P A 2
C68B C -0.075(4) 0.306(3) 0.341(2) 0.068(9) Uani 0.216(4) 1 d D U P A 2
H68B H -0.145137 0.314732 0.359522 0.082 Uiso 0.216(4) 1 calc R U P A 2
C69B C 0.048(4) 0.357(4) 0.366(3) 0.0566(14) Uani 0.216(4) 1 d D U P A 2
H69B H 0.063890 0.399567 0.402014 0.068 Uiso 0.216(4) 1 calc R U P A 2
C70B C 0.148(3) 0.343(2) 0.3388(15) 0.053(9) Uani 0.216(4) 1 d D U P A 2
C71B C -0.0293(11) 0.1569(6) 0.2072(6) 0.067(3) Uani 0.216(4) 1 d D . P A 2
H71B H 0.042272 0.166010 0.183585 0.080 Uiso 0.216(4) 1 calc R U P A 2
C72B C -0.0246(16) 0.0790(9) 0.2411(8) 0.0991(14) Uani 0.216(4) 1 d D . P A 2
H72D H 0.061493 0.086059 0.273717 0.149 Uiso 0.216(4) 1 calc R U P A 2
H72E H -0.094812 0.069139 0.264212 0.149 Uiso 0.216(4) 1 calc R U P A 2
H72F H -0.037561 0.032304 0.206873 0.149 Uiso 0.216(4) 1 calc R U P A 2
C73B C -0.1550(13) 0.1492(8) 0.1586(8) 0.101(5) Uani 0.216(4) 1 d D . P A 2
H73D H -0.154967 0.199672 0.137911 0.151 Uiso 0.216(4) 1 calc R U P A 2
H73E H -0.168932 0.103018 0.123730 0.151 Uiso 0.216(4) 1 calc R U P A 2
H73F H -0.226184 0.139853 0.181069 0.151 Uiso 0.216(4) 1 calc R U P A 2
C74B C 0.280(3) 0.405(2) 0.3663(17) 0.068(8) Uani 0.216(4) 1 d D U P A 2
H74B H 0.335248 0.391588 0.336427 0.081 Uiso 0.216(4) 1 calc R U P A 2
C75B C 0.278(5) 0.4961(18) 0.3614(16) 0.089(11) Uani 0.216(4) 1 d D U P A 2
H75D H 0.228226 0.501630 0.316210 0.133 Uiso 0.216(4) 1 calc R U P A 2
H75E H 0.236296 0.516148 0.394593 0.133 Uiso 0.216(4) 1 calc R U P A 2
H75F H 0.369112 0.528194 0.370469 0.133 Uiso 0.216(4) 1 calc R U P A 2
C76B C 0.356(8) 0.396(4) 0.436(3) 0.073(2) Uani 0.216(4) 1 d D U P A 2
H76D H 0.438735 0.438292 0.449252 0.109 Uiso 0.216(4) 1 calc R U P A 2
H76E H 0.303233 0.402696 0.467436 0.109 Uiso 0.216(4) 1 calc R U P A 2
H76F H 0.376317 0.341898 0.435562 0.109 Uiso 0.216(4) 1 calc R U P A 2
N1 N 0.25941(13) 0.61828(8) 0.19938(7) 0.0383(3) Uani 1 1 d . . . . .
P1 P 0.12992(5) 0.32656(3) 0.15636(3) 0.05726(14) Uani 1 1 d . . . . .
P2 P 0.52890(4) 0.69727(2) 0.31571(2) 0.03835(11) Uani 1 1 d . . . . .
H1 H 0.3212(19) 0.6031(11) 0.2251(9) 0.041(5) Uiso 1 1 d . . . . .
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'
P P 0.2955 0.4335 '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
N1 C1 C2 130.46(15) . . ?
N1 C1 C6 107.99(14) . . ?
C2 C1 C6 121.53(14) . . ?
C1 C2 C3 115.83(15) . . ?
C1 C2 C15 126.28(14) . . ?
C3 C2 C15 117.81(16) . . ?
C4 C3 C2 123.53(17) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C5 C4 C3 119.14(16) . . ?
C5 C4 C7 121.14(18) . . ?
C3 C4 C7 119.71(19) . . ?
C4 C5 C6 119.86(16) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.08(16) . . ?
C5 C6 C13 132.43(16) . . ?
C1 C6 C13 107.43(14) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 130.37(14) . . ?
N1 C8 C13 108.17(14) . . ?
C9 C8 C13 121.46(15) . . ?
C8 C9 C10 115.44(15) . . ?
C8 C9 C46 123.41(15) . . ?
C10 C9 C46 121.14(15) . . ?
C11 C10 C9 124.18(17) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C12 C11 C10 118.92(16) . . ?
C12 C11 C14 120.99(17) . . ?
C10 C11 C14 120.08(18) . . ?
C11 C12 C13 119.81(16) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.19(16) . . ?
C12 C13 C6 132.82(15) . . ?
C8 C13 C6 106.99(14) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C15 P2 128.89(13) . . ?
C2 C15 H15 115.6 . . ?
P2 C15 H15 115.6 . . ?
C17 C16 C21 118.49(14) . . ?
C17 C16 P2 115.78(11) . . ?
C21 C16 P2 125.13(12) . . ?
C18 C17 C16 120.09(14) . . ?
C18 C17 C34 117.10(14) . . ?
C16 C17 C34 122.59(14) . . ?
C19 C18 C17 120.95(15) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.01(16) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.68(15) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.19(14) . . ?
C20 C21 C22 116.56(14) . . ?
C16 C21 C22 123.80(14) . . ?
C23 C22 C27 120.76(15) . . ?
C23 C22 C21 122.35(14) . . ?
C27 C22 C21 116.88(15) . . ?
C24 C23 C22 118.45(16) . . ?
C24 C23 C28 119.45(16) . . ?
C22 C23 C28 122.10(14) . . ?
C25 C24 C23 121.29(17) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 119.95(16) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.97(17) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 118.57(17) . . ?
C26 C27 C31 118.84(16) . . ?
C22 C27 C31 122.53(15) . . ?
C29 C28 C23 110.00(15) . . ?
C29 C28 C30 110.98(19) . . ?
C23 C28 C30 112.42(16) . . ?
C29 C28 H28 107.8 . . ?
C23 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C27 112.15(16) . . ?
C32 C31 C33 111.4(2) . . ?
C27 C31 C33 111.0(2) . . ?
C32 C31 H31 107.3 . . ?
C27 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 120.18(14) . . ?
C39 C34 C17 119.97(14) . . ?
C35 C34 C17 119.29(14) . . ?
C36 C35 C34 118.38(16) . . ?
C36 C35 C40 119.33(15) . . ?
C34 C35 C40 122.21(14) . . ?
C37 C36 C35 121.61(16) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 119.71(15) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 120.76(16) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 119.14(15) . . ?
C38 C39 C43 118.87(14) . . ?
C34 C39 C43 121.91(13) . . ?
C35 C40 C41 110.54(15) . . ?
C35 C40 C42 113.12(16) . . ?
C41 C40 C42 110.69(18) . . ?
C35 C40 H40 107.4 . . ?
C41 C40 H40 107.4 . . ?
C42 C40 H40 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C39 111.93(15) . . ?
C44 C43 C45 110.53(16) . . ?
C39 C43 C45 110.64(14) . . ?
C44 C43 H43 107.9 . . ?
C39 C43 H43 107.9 . . ?
C45 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C9 C46 P1 123.28(13) . . ?
C9 C46 H46 118.4 . . ?
P1 C46 H46 118.4 . . ?
C48 C47 C52 119.99(16) . . ?
C48 C47 P1 120.34(13) . . ?
C52 C47 P1 119.16(13) . . ?
C49 C48 C47 119.05(15) . . ?
C49 C48 C53 121.07(15) . . ?
C47 C48 C53 119.85(15) . . ?
C48 C49 C50 120.99(17) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C51 C50 C49 119.88(18) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.68(17) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C47 119.29(16) . . ?
C51 C52 C65A 118.5(3) . . ?
C47 C52 C65A 122.2(3) . . ?
C51 C52 C65B 130.1(10) . . ?
C47 C52 C65B 110.2(9) . . ?
C54 C53 C58 120.28(15) . . ?
C54 C53 C48 119.83(15) . . ?
C58 C53 C48 119.88(15) . . ?
C55 C54 C53 118.79(16) . . ?
C55 C54 C59 118.93(16) . . ?
C53 C54 C59 122.25(15) . . ?
C56 C55 C54 121.13(16) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 119.80(15) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 121.14(16) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C53 118.81(15) . . ?
C57 C58 C62 120.58(15) . . ?
C53 C58 C62 120.50(15) . . ?
C60 C59 C54 112.54(18) . . ?
C60 C59 C61 109.6(2) . . ?
C54 C59 C61 111.06(19) . . ?
C60 C59 H59 107.8 . . ?
C54 C59 H59 107.8 . . ?
C61 C59 H59 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C63 114.05(16) . . ?
C58 C62 C64 108.93(15) . . ?
C63 C62 C64 110.89(18) . . ?
C58 C62 H62 107.6 . . ?
C63 C62 H62 107.6 . . ?
C64 C62 H62 107.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66A C65A C70A 120.6(6) . . ?
C66A C65A C52 117.4(5) . . ?
C70A C65A C52 121.9(6) . . ?
C67A C66A C65A 118.7(4) . . ?
C67A C66A C71A 120.5(3) . . ?
C65A C66A C71A 120.6(4) . . ?
C68A C67A C66A 121.2(5) . . ?
C68A C67A H67A 119.4 . . ?
C66A C67A H67A 119.4 . . ?
C67A C68A C69A 120.0(8) . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C68A C69A C70A 121.6(11) . . ?
C68A C69A H69A 119.2 . . ?
C70A C69A H69A 119.2 . . ?
C69A C70A C65A 117.9(8) . . ?
C69A C70A C74A 121.6(7) . . ?
C65A C70A C74A 120.5(6) . . ?
C72A C71A C66A 114.7(3) . . ?
C72A C71A C73A 110.3(3) . . ?
C66A C71A C73A 108.6(3) . . ?
C72A C71A H71A 107.7 . . ?
C66A C71A H71A 107.7 . . ?
C73A C71A H71A 107.7 . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71A C73A H73A 109.5 . . ?
C71A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C71A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C70A C74A C75A 111.5(6) . . ?
C70A C74A C76A 109.3(9) . . ?
C75A C74A C76A 110.5(9) . . ?
C70A C74A H74A 108.4 . . ?
C75A C74A H74A 108.4 . . ?
C76A C74A H74A 108.4 . . ?
C74A C75A H75A 109.5 . . ?
C74A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C74A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C74A C76A H76A 109.5 . . ?
C74A C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C74A C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C70B C65B C66B 121(2) . . ?
C70B C65B C52 111.1(19) . . ?
C66B C65B C52 126(2) . . ?
C67B C66B C65B 119.0(17) . . ?
C67B C66B C71B 119.0(13) . . ?
C65B C66B C71B 122.0(16) . . ?
C66B C67B C68B 119(2) . . ?
C66B C67B H67B 120.3 . . ?
C68B C67B H67B 120.3 . . ?
C69B C68B C67B 122(3) . . ?
C69B C68B H68B 118.9 . . ?
C67B C68B H68B 118.9 . . ?
C68B C69B C70B 118(4) . . ?
C68B C69B H69B 121.0 . . ?
C70B C69B H69B 121.0 . . ?
C65B C70B C69B 120(3) . . ?
C65B C70B C74B 125(3) . . ?
C69B C70B C74B 115(3) . . ?
C73B C71B C72B 111.4(11) . . ?
C73B C71B C66B 112.5(10) . . ?
C72B C71B C66B 107.0(10) . . ?
C73B C71B H71B 108.6 . . ?
C72B C71B H71B 108.6 . . ?
C66B C71B H71B 108.6 . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71B C73B H73D 109.5 . . ?
C71B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C71B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C76B C74B C70B 115(4) . . ?
C76B C74B C75B 110(3) . . ?
C70B C74B C75B 117(3) . . ?
C76B C74B H74B 104.6 . . ?
C70B C74B H74B 104.6 . . ?
C75B C74B H74B 104.6 . . ?
C74B C75B H75D 109.5 . . ?
C74B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C74B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C74B C76B H76D 109.5 . . ?
C74B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C74B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C1 N1 C8 109.40(13) . . ?
C1 N1 H1 122.8(13) . . ?
C8 N1 H1 127.8(13) . . ?
C46 P1 C47 104.93(8) . . ?
C15 P2 C16 104.70(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.388(2) . ?
C1 C2 1.402(2) . ?
C1 C6 1.410(2) . ?
C2 C3 1.407(2) . ?
C2 C15 1.448(2) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 C7 1.513(2) . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
C6 C13 1.434(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.392(2) . ?
C8 C9 1.404(2) . ?
C8 C13 1.410(2) . ?
C9 C10 1.407(2) . ?
C9 C46 1.462(2) . ?
C10 C11 1.390(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(3) . ?
C11 C14 1.509(2) . ?
C12 C13 1.399(2) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 P2 1.6801(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(2) . ?
C16 C21 1.421(2) . ?
C16 P2 1.8350(16) . ?
C17 C18 1.393(2) . ?
C17 C34 1.507(2) . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.505(2) . ?
C22 C23 1.397(2) . ?
C22 C27 1.409(2) . ?
C23 C24 1.389(2) . ?
C23 C28 1.525(2) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 C31 1.526(3) . ?
C28 C29 1.521(3) . ?
C28 C30 1.527(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.522(3) . ?
C31 C33 1.533(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.405(2) . ?
C34 C35 1.412(2) . ?
C35 C36 1.391(2) . ?
C35 C40 1.518(2) . ?
C36 C37 1.377(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(2) . ?
C38 H38 0.9500 . ?
C39 C43 1.522(2) . ?
C40 C41 1.528(3) . ?
C40 C42 1.529(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.519(2) . ?
C43 C45 1.530(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 P1 1.6645(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(2) . ?
C47 C52 1.411(2) . ?
C47 P1 1.8272(17) . ?
C48 C49 1.386(2) . ?
C48 C53 1.506(2) . ?
C49 C50 1.389(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.382(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(3) . ?
C51 H51 0.9500 . ?
C52 C65A 1.469(8) . ?
C52 C65B 1.68(3) . ?
C53 C54 1.406(2) . ?
C53 C58 1.408(2) . ?
C54 C55 1.394(2) . ?
C54 C59 1.525(2) . ?
C55 C56 1.374(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.386(2) . ?
C57 H57 0.9500 . ?
C58 C62 1.519(2) . ?
C59 C60 1.508(3) . ?
C59 C61 1.528(4) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.527(3) . ?
C62 C64 1.534(3) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65A C66A 1.415(8) . ?
C65A C70A 1.417(8) . ?
C66A C67A 1.394(6) . ?
C66A C71A 1.519(4) . ?
C67A C68A 1.378(10) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.384(11) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.400(9) . ?
C69A H69A 0.9500 . ?
C70A C74A 1.497(9) . ?
C71A C72A 1.508(5) . ?
C71A C73A 1.529(5) . ?
C71A H71A 1.0000 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A C75A 1.530(10) . ?
C74A C76A 1.530(10) . ?
C74A H74A 1.0000 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C65B C70B 1.37(3) . ?
C65B C66B 1.37(3) . ?
C66B C67B 1.37(2) . ?
C66B C71B 1.542(16) . ?
C67B C68B 1.37(3) . ?
C67B H67B 0.9500 . ?
C68B C69B 1.37(4) . ?
C68B H68B 0.9500 . ?
C69B C70B 1.38(4) . ?
C69B H69B 0.9500 . ?
C70B C74B 1.52(3) . ?
C71B C73B 1.446(17) . ?
C71B C72B 1.537(19) . ?
C71B H71B 1.0000 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B C76B 1.50(4) . ?
C74B C75B 1.55(3) . ?
C74B H74B 1.0000 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
N1 H1 0.839(19) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -177.02(15) . . . . ?
C6 C1 C2 C3 1.4(2) . . . . ?
N1 C1 C2 C15 -0.3(3) . . . . ?
C6 C1 C2 C15 178.08(14) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C15 C2 C3 C4 -178.27(16) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 C7 179.29(17) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C7 C4 C5 C6 -178.21(17) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C4 C5 C6 C13 176.21(16) . . . . ?
N1 C1 C6 C5 178.33(14) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
N1 C1 C6 C13 0.63(16) . . . . ?
C2 C1 C6 C13 -178.08(14) . . . . ?
N1 C8 C9 C10 179.96(15) . . . . ?
C13 C8 C9 C10 -0.4(2) . . . . ?
N1 C8 C9 C46 -1.4(3) . . . . ?
C13 C8 C9 C46 178.20(14) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C46 C9 C10 C11 -177.99(15) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C9 C10 C11 C14 178.44(16) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C14 C11 C12 C13 -179.08(15) . . . . ?
C11 C12 C13 C8 0.6(2) . . . . ?
C11 C12 C13 C6 -178.77(16) . . . . ?
N1 C8 C13 C12 179.51(13) . . . . ?
C9 C8 C13 C12 -0.2(2) . . . . ?
N1 C8 C13 C6 -0.98(16) . . . . ?
C9 C8 C13 C6 179.33(14) . . . . ?
C5 C6 C13 C12 2.3(3) . . . . ?
C1 C6 C13 C12 179.65(16) . . . . ?
C5 C6 C13 C8 -177.09(16) . . . . ?
C1 C6 C13 C8 0.22(17) . . . . ?
C1 C2 C15 P2 0.3(2) . . . . ?
C3 C2 C15 P2 176.97(13) . . . . ?
C21 C16 C17 C18 6.6(2) . . . . ?
P2 C16 C17 C18 -165.02(12) . . . . ?
C21 C16 C17 C34 -167.75(14) . . . . ?
P2 C16 C17 C34 20.6(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C34 C17 C18 C19 174.65(15) . . . . ?
C17 C18 C19 C20 -5.3(3) . . . . ?
C18 C19 C20 C21 4.0(3) . . . . ?
C19 C20 C21 C16 2.6(3) . . . . ?
C19 C20 C21 C22 -169.97(16) . . . . ?
C17 C16 C21 C20 -7.9(2) . . . . ?
P2 C16 C21 C20 162.89(13) . . . . ?
C17 C16 C21 C22 164.17(15) . . . . ?
P2 C16 C21 C22 -25.1(2) . . . . ?
C20 C21 C22 C23 -100.05(19) . . . . ?
C16 C21 C22 C23 87.7(2) . . . . ?
C20 C21 C22 C27 78.92(19) . . . . ?
C16 C21 C22 C27 -93.32(19) . . . . ?
C27 C22 C23 C24 -0.4(2) . . . . ?
C21 C22 C23 C24 178.49(15) . . . . ?
C27 C22 C23 C28 -179.26(16) . . . . ?
C21 C22 C23 C28 -0.3(2) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C28 C23 C24 C25 178.59(17) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C22 -1.2(3) . . . . ?
C25 C26 C27 C31 176.16(18) . . . . ?
C23 C22 C27 C26 1.2(2) . . . . ?
C21 C22 C27 C26 -177.83(15) . . . . ?
C23 C22 C27 C31 -176.10(17) . . . . ?
C21 C22 C27 C31 4.9(2) . . . . ?
C24 C23 C28 C29 -77.4(2) . . . . ?
C22 C23 C28 C29 101.4(2) . . . . ?
C24 C23 C28 C30 46.8(2) . . . . ?
C22 C23 C28 C30 -134.39(17) . . . . ?
C26 C27 C31 C32 71.9(2) . . . . ?
C22 C27 C31 C32 -110.9(2) . . . . ?
C26 C27 C31 C33 -53.4(2) . . . . ?
C22 C27 C31 C33 123.8(2) . . . . ?
C18 C17 C34 C39 70.3(2) . . . . ?
C16 C17 C34 C39 -115.20(17) . . . . ?
C18 C17 C34 C35 -101.16(18) . . . . ?
C16 C17 C34 C35 73.4(2) . . . . ?
C39 C34 C35 C36 -3.6(2) . . . . ?
C17 C34 C35 C36 167.84(15) . . . . ?
C39 C34 C35 C40 179.63(15) . . . . ?
C17 C34 C35 C40 -8.9(2) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
C40 C35 C36 C37 176.23(18) . . . . ?
C35 C36 C37 C38 3.2(3) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
C37 C38 C39 C34 -2.8(3) . . . . ?
C37 C38 C39 C43 174.18(16) . . . . ?
C35 C34 C39 C38 5.3(2) . . . . ?
C17 C34 C39 C38 -166.10(15) . . . . ?
C35 C34 C39 C43 -171.57(15) . . . . ?
C17 C34 C39 C43 17.1(2) . . . . ?
C36 C35 C40 C41 -81.3(2) . . . . ?
C34 C35 C40 C41 95.4(2) . . . . ?
C36 C35 C40 C42 43.4(2) . . . . ?
C34 C35 C40 C42 -139.81(18) . . . . ?
C38 C39 C43 C44 66.3(2) . . . . ?
C34 C39 C43 C44 -116.87(17) . . . . ?
C38 C39 C43 C45 -57.5(2) . . . . ?
C34 C39 C43 C45 119.38(17) . . . . ?
C8 C9 C46 P1 176.88(12) . . . . ?
C10 C9 C46 P1 -4.6(2) . . . . ?
C52 C47 C48 C49 -2.6(3) . . . . ?
P1 C47 C48 C49 -174.38(14) . . . . ?
C52 C47 C48 C53 175.40(15) . . . . ?
P1 C47 C48 C53 3.6(2) . . . . ?
C47 C48 C49 C50 -0.6(3) . . . . ?
C53 C48 C49 C50 -178.58(19) . . . . ?
C48 C49 C50 C51 2.3(4) . . . . ?
C49 C50 C51 C52 -0.7(4) . . . . ?
C50 C51 C52 C47 -2.5(3) . . . . ?
C50 C51 C52 C65A 174.4(3) . . . . ?
C50 C51 C52 C65B 169.8(12) . . . . ?
C48 C47 C52 C51 4.1(3) . . . . ?
P1 C47 C52 C51 176.00(14) . . . . ?
C48 C47 C52 C65A -172.6(3) . . . . ?
P1 C47 C52 C65A -0.7(4) . . . . ?
C48 C47 C52 C65B -169.6(10) . . . . ?
P1 C47 C52 C65B 2.3(10) . . . . ?
C49 C48 C53 C54 92.1(2) . . . . ?
C47 C48 C53 C54 -85.9(2) . . . . ?
C49 C48 C53 C58 -89.2(2) . . . . ?
C47 C48 C53 C58 92.9(2) . . . . ?
C58 C53 C54 C55 -2.5(3) . . . . ?
C48 C53 C54 C55 176.29(16) . . . . ?
C58 C53 C54 C59 175.32(17) . . . . ?
C48 C53 C54 C59 -5.9(3) . . . . ?
C53 C54 C55 C56 1.2(3) . . . . ?
C59 C54 C55 C56 -176.65(17) . . . . ?
C54 C55 C56 C57 0.5(3) . . . . ?
C55 C56 C57 C58 -1.0(3) . . . . ?
C56 C57 C58 C53 -0.2(2) . . . . ?
C56 C57 C58 C62 175.96(16) . . . . ?
C54 C53 C58 C57 2.0(2) . . . . ?
C48 C53 C58 C57 -176.78(15) . . . . ?
C54 C53 C58 C62 -174.19(16) . . . . ?
C48 C53 C58 C62 7.0(2) . . . . ?
C55 C54 C59 C60 -65.9(3) . . . . ?
C53 C54 C59 C60 116.2(2) . . . . ?
C55 C54 C59 C61 57.4(3) . . . . ?
C53 C54 C59 C61 -120.4(2) . . . . ?
C57 C58 C62 C63 38.9(2) . . . . ?
C53 C58 C62 C63 -144.98(17) . . . . ?
C57 C58 C62 C64 -85.6(2) . . . . ?
C53 C58 C62 C64 90.56(19) . . . . ?
C51 C52 C65A C66A -91.7(5) . . . . ?
C47 C52 C65A C66A 85.0(5) . . . . ?
C51 C52 C65A C70A 92.8(7) . . . . ?
C47 C52 C65A C70A -90.5(6) . . . . ?
C70A C65A C66A C67A 1.0(8) . . . . ?
C52 C65A C66A C67A -174.5(4) . . . . ?
C70A C65A C66A C71A -174.8(6) . . . . ?
C52 C65A C66A C71A 9.6(7) . . . . ?
C65A C66A C67A C68A -0.5(9) . . . . ?
C71A C66A C67A C68A 175.3(8) . . . . ?
C66A C67A C68A C69A 0.0(18) . . . . ?
C67A C68A C69A C70A 0(3) . . . . ?
C68A C69A C70A C65A 1(2) . . . . ?
C68A C69A C70A C74A -176.4(14) . . . . ?
C66A C65A C70A C69A -1.1(14) . . . . ?
C52 C65A C70A C69A 174.3(11) . . . . ?
C66A C65A C70A C74A 176.0(6) . . . . ?
C52 C65A C70A C74A -8.6(11) . . . . ?
C67A C66A C71A C72A 38.4(5) . . . . ?
C65A C66A C71A C72A -145.8(4) . . . . ?
C67A C66A C71A C73A -85.4(4) . . . . ?
C65A C66A C71A C73A 90.3(5) . . . . ?
C69A C70A C74A C75A -42.9(15) . . . . ?
C65A C70A C74A C75A 140.1(8) . . . . ?
C69A C70A C74A C76A 79.6(17) . . . . ?
C65A C70A C74A C76A -97.3(13) . . . . ?
C51 C52 C65B C70B 73(3) . . . . ?
C47 C52 C65B C70B -114(2) . . . . ?
C51 C52 C65B C66B -94(2) . . . . ?
C47 C52 C65B C66B 79(2) . . . . ?
C70B C65B C66B C67B 5(3) . . . . ?
C52 C65B C66B C67B 171.2(16) . . . . ?
C70B C65B C66B C71B -178(2) . . . . ?
C52 C65B C66B C71B -12(3) . . . . ?
C65B C66B C67B C68B -4(4) . . . . ?
C71B C66B C67B C68B 179(3) . . . . ?
C66B C67B C68B C69B 2(8) . . . . ?
C67B C68B C69B C70B 0(10) . . . . ?
C66B C65B C70B C69B -3(6) . . . . ?
C52 C65B C70B C69B -171(5) . . . . ?
C66B C65B C70B C74B -178(3) . . . . ?
C52 C65B C70B C74B 14(4) . . . . ?
C68B C69B C70B C65B 1(9) . . . . ?
C68B C69B C70B C74B 176(6) . . . . ?
C67B C66B C71B C73B 40.2(17) . . . . ?
C65B C66B C71B C73B -136.7(17) . . . . ?
C67B C66B C71B C72B -82.4(14) . . . . ?
C65B C66B C71B C72B 100.7(18) . . . . ?
C65B C70B C74B C76B -111(5) . . . . ?
C69B C70B C74B C76B 75(7) . . . . ?
C65B C70B C74B C75B 119(3) . . . . ?
C69B C70B C74B C75B -56(5) . . . . ?
C2 C1 N1 C8 177.30(15) . . . . ?
C6 C1 N1 C8 -1.26(16) . . . . ?
C9 C8 N1 C1 -178.94(15) . . . . ?
C13 C8 N1 C1 1.40(16) . . . . ?
C9 C46 P1 C47 178.04(13) . . . . ?
C48 C47 P1 C46 -92.23(14) . . . . ?
C52 C47 P1 C46 95.93(14) . . . . ?
C2 C15 P2 C16 -169.36(14) . . . . ?
C17 C16 P2 C15 -143.71(12) . . . . ?
C21 C16 P2 C15 45.30(15) . . . . ?
