#------------------------------------------------------------------------------
#$Date: 2023-10-04 01:52:32 +0300 (Wed, 04 Oct 2023) $
#$Revision: 286642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714099.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_7714099
loop_
_publ_author_name
'Siewert, Jan-Erik'
'Schumann, André'
'Wellnitz, Tim'
'Dankert, Fabian'
'Hering-Junghans, Christian'
_publ_section_title
;
 Triphosphiranes as Phosphinidene-Transfer Agents -- Synthesis of Regular
 and Chelating NHC Phosphinidene Adducts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02690F
_journal_year                    2023
_chemical_formula_moiety         'C36 H44 N4 P2'
_chemical_formula_sum            'C36 H44 N4 P2'
_chemical_formula_weight         594.69
_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-2014/7
_audit_update_record
;
2023-09-21 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.864(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3256(7)
_cell_length_b                   27.6449(13)
_cell_length_c                   15.9718(7)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.62
_cell_measurement_theta_min      3.20
_cell_volume                     6763.3(5)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0734
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            69488
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.907
_diffrn_reflns_theta_max         66.907
_diffrn_reflns_theta_min         3.197
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         11850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0750P)²+9.4561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9471
_reflns_number_total             11850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02690f2.cif
_cod_data_source_block           ax2217_cmpd5a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714099
_shelx_shelxl_version_number     2014/7
_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   0.819
_shelx_estimated_absorpt_t_max   0.934
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 0.69895(6) 0.30810(3) 0.57159(6) 0.0398(2) Uani 1 1 d . . . . .
P2 P 0.74409(6) 0.45003(3) 0.87447(6) 0.0378(2) Uani 1 1 d . . . . .
N1 N 0.80910(19) 0.39293(10) 0.55675(17) 0.0347(6) Uani 1 1 d . . . . .
N2 N 0.70915(19) 0.38289(10) 0.45816(18) 0.0369(6) Uani 1 1 d . . . . .
N3 N 0.8614(2) 0.36920(10) 0.85678(18) 0.0359(6) Uani 1 1 d . . . . .
N4 N 0.7915(2) 0.37094(11) 0.97209(19) 0.0454(8) Uani 1 1 d . . . . .
C1 C 0.8339(2) 0.38086(11) 0.7072(2) 0.0327(7) Uani 1 1 d . . . . .
H1 H 0.772866 0.378377 0.714761 0.039 Uiso 1 1 calc R U . . .
C2 C 0.8671(2) 0.38845(11) 0.6284(2) 0.0326(7) Uani 1 1 d . . . . .
C3 C 0.9554(2) 0.39256(12) 0.6177(2) 0.0374(7) Uani 1 1 d . . . . .
H3 H 0.976840 0.399071 0.563662 0.045 Uiso 1 1 calc R U . . .
C4 C 1.0136(2) 0.38719(13) 0.6858(2) 0.0410(8) Uani 1 1 d . . . . .
H4 H 1.074688 0.389181 0.678202 0.049 Uiso 1 1 calc R U . . .
C5 C 0.9820(2) 0.37894(12) 0.7646(2) 0.0375(7) Uani 1 1 d . . . . .
H5 H 1.021134 0.374650 0.811444 0.045 Uiso 1 1 calc R U . . .
C6 C 0.8931(2) 0.37703(11) 0.7744(2) 0.0327(7) Uani 1 1 d . . . . .
C7 C 0.8135(3) 0.43214(13) 0.5017(2) 0.0415(8) Uani 1 1 d . . . . .
H7 H 0.853369 0.458398 0.506040 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7515(3) 0.42597(13) 0.4421(2) 0.0427(8) Uani 1 1 d . . . . .
H8 H 0.738646 0.447328 0.396733 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7440(2) 0.36173(12) 0.5299(2) 0.0346(7) Uani 1 1 d . . . . .
C10 C 0.6405(3) 0.36059(13) 0.4045(2) 0.0418(8) Uani 1 1 d . . . . .
H10 H 0.640403 0.325074 0.416351 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5523(3) 0.38031(17) 0.4254(3) 0.0541(10) Uani 1 1 d . . . . .
H11A H 0.542395 0.375268 0.485110 0.081 Uiso 1 1 calc R U . . .
H11B H 0.506949 0.363498 0.391977 0.081 Uiso 1 1 calc R U . . .
H11C H 0.550139 0.414989 0.412842 0.081 Uiso 1 1 calc R U . . .
C12 C 0.6610(3) 0.36746(16) 0.3126(2) 0.0512(10) Uani 1 1 d . . . . .
H12A H 0.657676 0.401917 0.298390 0.077 Uiso 1 1 calc R U . . .
H12B H 0.618573 0.349448 0.277535 0.077 Uiso 1 1 calc R U . . .
H12C H 0.719929 0.355446 0.302678 0.077 Uiso 1 1 calc R U . . .
C13 C 0.7898(2) 0.28084(11) 0.6322(2) 0.0330(7) Uani 1 1 d . . . . .
C14 C 0.8727(2) 0.27139(11) 0.6007(2) 0.0343(7) Uani 1 1 d . . . . .
C15 C 0.9348(2) 0.24593(13) 0.6484(2) 0.0429(8) Uani 1 1 d . . . . .
H15 H 0.990891 0.240656 0.626605 0.051 Uiso 1 1 calc R U . . .
C16 C 0.9166(3) 0.22793(14) 0.7276(3) 0.0460(9) Uani 1 1 d . . . . .
C17 C 0.8351(3) 0.23634(13) 0.7574(2) 0.0417(8) Uani 1 1 d . . . . .
H17 H 0.821213 0.223467 0.810523 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7720(2) 0.26287(12) 0.7133(2) 0.0387(8) Uani 1 1 d . . . . .
C19 C 0.8953(3) 0.28630(13) 0.5127(2) 0.0408(8) Uani 1 1 d . . . . .
H19A H 0.904136 0.321380 0.510802 0.061 Uiso 1 1 calc R U . . .
H19B H 0.847342 0.277314 0.473597 0.061 Uiso 1 1 calc R U . . .
H19C H 0.948838 0.269830 0.496690 0.061 Uiso 1 1 calc R U . . .
C20 C 0.9838(3) 0.1988(2) 0.7780(3) 0.0711(14) Uani 1 1 d . . . . .
H20A H 0.955006 0.171640 0.805083 0.107 Uiso 1 1 calc R U . . .
H20B H 1.011704 0.219593 0.820776 0.107 Uiso 1 1 calc R U . . .
H20C H 1.028114 0.186517 0.740577 0.107 Uiso 1 1 calc R U . . .
C21 C 0.6856(3) 0.27143(16) 0.7525(3) 0.0558(11) Uani 1 1 d . . . . .
H21A H 0.639000 0.256930 0.717311 0.084 Uiso 1 1 calc R U . . .
H21B H 0.675435 0.306301 0.757387 0.084 Uiso 1 1 calc R U . . .
H21C H 0.686010 0.256661 0.808259 0.084 Uiso 1 1 calc R U . . .
C22 C 0.8862(3) 0.32851(13) 0.9035(2) 0.0477(9) Uani 1 1 d . . . . .
H22 H 0.926576 0.304356 0.887675 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8431(3) 0.32985(14) 0.9739(3) 0.0553(11) Uani 1 1 d . . . . .
H23 H 0.846869 0.306709 1.017836 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8024(2) 0.39626(12) 0.8994(2) 0.0352(7) Uani 1 1 d . . . . .
C25 C 0.7417(3) 0.38735(16) 1.0439(3) 0.0548(11) Uani 1 1 d . . . . .
H25 H 0.714791 0.419297 1.028937 0.066 Uiso 1 1 calc R U . . .
C26 C 0.6690(4) 0.3525(2) 1.0610(4) 0.0892(19) Uani 1 1 d . . . . .
H26A H 0.635341 0.346092 1.008918 0.134 Uiso 1 1 calc R U . . .
H26B H 0.630546 0.366535 1.102397 0.134 Uiso 1 1 calc R U . . .
H26C H 0.693665 0.322123 1.082778 0.134 Uiso 1 1 calc R U . . .
C27 C 0.8043(4) 0.3951(2) 1.1195(3) 0.0779(16) Uani 1 1 d . . . . .
H27A H 0.828360 0.363869 1.137985 0.117 Uiso 1 1 calc R U . . .
H27B H 0.772672 0.409879 1.165319 0.117 Uiso 1 1 calc R U . . .
H27C H 0.852042 0.416483 1.103650 0.117 Uiso 1 1 calc R U . . .
C28 C 0.8156(2) 0.47994(11) 0.8002(2) 0.0330(7) Uani 1 1 d . . . . .
C29 C 0.7807(2) 0.49521(12) 0.7214(2) 0.0382(8) Uani 1 1 d . . . . .
C30 C 0.8339(3) 0.51839(13) 0.6651(3) 0.0449(9) Uani 1 1 d . . . . .
H30 H 0.809577 0.528151 0.612313 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9209(3) 0.52769(14) 0.6836(3) 0.0503(10) Uani 1 1 d . . . . .
C32 C 0.9535(2) 0.51482(13) 0.7626(3) 0.0497(10) Uani 1 1 d . . . . .
H32 H 1.012539 0.522225 0.777334 0.060 Uiso 1 1 calc R U . . .
C33 C 0.9033(2) 0.49169(12) 0.8206(3) 0.0398(8) Uani 1 1 d . . . . .
C34 C 0.6870(3) 0.48579(17) 0.6952(3) 0.0551(11) Uani 1 1 d . . . . .
H34A H 0.648876 0.496221 0.739823 0.083 Uiso 1 1 calc R U . . .
H34B H 0.678757 0.451122 0.684854 0.083 Uiso 1 1 calc R U . . .
H34C H 0.672491 0.503881 0.643860 0.083 Uiso 1 1 calc R U . . .
C35 C 0.9791(3) 0.5495(2) 0.6192(4) 0.0792(17) Uani 1 1 d . . . . .
H35A H 0.999326 0.581316 0.638394 0.119 Uiso 1 1 calc R U . . .
H35B H 0.946188 0.552909 0.565848 0.119 Uiso 1 1 calc R U . . .
H35C H 1.029446 0.528282 0.611423 0.119 Uiso 1 1 calc R U . . .
C36 C 0.9452(3) 0.47951(14) 0.9049(3) 0.0502(10) Uani 1 1 d . . . . .
H36A H 0.961905 0.445291 0.905920 0.075 Uiso 1 1 calc R U . . .
H36B H 0.903629 0.485752 0.948950 0.075 Uiso 1 1 calc R U . . .
H36C H 0.997273 0.499593 0.914452 0.075 Uiso 1 1 calc R U . . .
P3 P 0.76678(6) 0.69241(3) 0.10013(6) 0.0380(2) Uani 1 1 d . . . . .
P4 P 0.76939(5) 0.56744(3) 0.38583(5) 0.03264(19) Uani 1 1 d . . . . .
N5 N 0.64277(19) 0.61318(10) 0.08088(17) 0.0359(6) Uani 1 1 d . . . . .
N6 N 0.7424(2) 0.61868(11) -0.01317(18) 0.0397(7) Uani 1 1 d . . . . .
N7 N 0.62905(17) 0.63820(10) 0.38157(17) 0.0304(6) Uani 1 1 d . . . . .
N8 N 0.72329(19) 0.64390(10) 0.48616(17) 0.0341(6) Uani 1 1 d . . . . .
C37 C 0.6363(2) 0.62534(11) 0.2314(2) 0.0295(6) Uani 1 1 d . . . . .
H37 H 0.697948 0.628778 0.235259 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5933(2) 0.61690(11) 0.1546(2) 0.0324(7) Uani 1 1 d . . . . .
C39 C 0.5036(2) 0.61084(12) 0.1492(2) 0.0387(8) Uani 1 1 d . . . . .
H39 H 0.475285 0.603858 0.096767 0.046 Uiso 1 1 calc R U . . .
C40 C 0.4556(2) 0.61500(13) 0.2202(2) 0.0404(8) Uani 1 1 d . . . . .
H40 H 0.393938 0.611212 0.216458 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4963(2) 0.62466(12) 0.2974(2) 0.0374(7) Uani 1 1 d . . . . .
H41 H 0.462910 0.628514 0.346011 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5862(2) 0.62857(11) 0.3021(2) 0.0304(7) Uani 1 1 d . . . . .
C43 C 0.6302(3) 0.57524(14) 0.0240(2) 0.0458(9) Uani 1 1 d . . . . .
H43 H 0.585493 0.551446 0.025290 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6917(3) 0.57840(14) -0.0323(2) 0.0482(9) Uani 1 1 d . . . . .
H44 H 0.699718 0.556818 -0.077660 0.058 Uiso 1 1 calc R U . . .
C45 C 0.7126(2) 0.64093(12) 0.0578(2) 0.0352(7) Uani 1 1 d . . . . .
C46 C 0.8182(3) 0.63551(15) -0.0583(2) 0.0464(9) Uani 1 1 d . . . . .
H46 H 0.821193 0.671506 -0.052660 0.056 Uiso 1 1 calc R U . . .
C47 C 0.9019(3) 0.6145(2) -0.0187(3) 0.0656(13) Uani 1 1 d . . . . .
H47A H 0.907155 0.624336 0.040163 0.098 Uiso 1 1 calc R U . . .
H47B H 0.952304 0.626615 -0.048701 0.098 Uiso 1 1 calc R U . . .
H47C H 0.900108 0.579150 -0.022323 0.098 Uiso 1 1 calc R U . . .
C48 C 0.8083(3) 0.62352(17) -0.1513(2) 0.0566(11) Uani 1 1 d . . . . .
H48A H 0.813011 0.588467 -0.159046 0.085 Uiso 1 1 calc R U . . .
H48B H 0.854440 0.639776 -0.181715 0.085 Uiso 1 1 calc R U . . .
H48C H 0.751154 0.634619 -0.172772 0.085 Uiso 1 1 calc R U . . .
C49 C 0.6895(2) 0.72134(11) 0.1697(2) 0.0316(7) Uani 1 1 d . . . . .
C50 C 0.6040(2) 0.73588(12) 0.1455(2) 0.0347(7) Uani 1 1 d . . . . .
C51 C 0.5558(2) 0.76386(13) 0.1998(2) 0.0412(8) Uani 1 1 d . . . . .
H51 H 0.498236 0.773309 0.182992 0.049 Uiso 1 1 calc R U . . .
C52 C 0.5892(3) 0.77843(13) 0.2776(2) 0.0441(9) Uani 1 1 d . . . . .
C53 C 0.6726(2) 0.76385(12) 0.3011(2) 0.0383(8) Uani 1 1 d . . . . .
H53 H 0.696247 0.773627 0.354206 0.046 Uiso 1 1 calc R U . . .
C54 C 0.7234(2) 0.73534(11) 0.2499(2) 0.0341(7) Uani 1 1 d . . . . .
C55 C 0.5622(2) 0.72307(13) 0.0610(2) 0.0409(8) Uani 1 1 d . . . . .
H55A H 0.535434 0.690942 0.063993 0.061 Uiso 1 1 calc R U . . .
H55B H 0.606869 0.722938 0.018482 0.061 Uiso 1 1 calc R U . . .
H55C H 0.517276 0.747047 0.045941 0.061 Uiso 1 1 calc R U . . .
C56 C 0.5365(3) 0.80985(19) 0.3346(3) 0.0680(14) Uani 1 1 d . . . . .
H56A H 0.511193 0.836901 0.302463 0.102 Uiso 1 1 calc R U . . .
H56B H 0.574573 0.822435 0.380058 0.102 Uiso 1 1 calc R U . . .
H56C H 0.489610 0.790610 0.358281 0.102 Uiso 1 1 calc R U . . .
C57 C 0.8121(2) 0.71985(15) 0.2827(2) 0.0464(9) Uani 1 1 d . . . . .
H57A H 0.823367 0.733876 0.338329 0.070 Uiso 1 1 calc R U . . .
H57B H 0.856669 0.731087 0.244520 0.070 Uiso 1 1 calc R U . . .
H57C H 0.814230 0.684486 0.286519 0.070 Uiso 1 1 calc R U . . .
C58 C 0.6045(2) 0.67704(12) 0.4314(2) 0.0371(7) Uani 1 1 d . . . . .
H58 H 0.555075 0.697294 0.421999 0.045 Uiso 1 1 calc R U . . .
C59 C 0.6632(2) 0.68055(13) 0.4948(2) 0.0392(8) Uani 1 1 d . . . . .
H59 H 0.663519 0.704098 0.538112 0.047 Uiso 1 1 calc R U . . .
C60 C 0.7036(2) 0.61695(11) 0.41574(19) 0.0298(6) Uani 1 1 d . . . . .
C61 C 0.8004(2) 0.63677(13) 0.5409(2) 0.0385(8) Uani 1 1 d . . . . .
H61 H 0.821071 0.602836 0.532823 0.046 Uiso 1 1 calc R U . . .
C62 C 0.8732(3) 0.67050(16) 0.5160(3) 0.0519(10) Uani 1 1 d . . . . .
H62A H 0.884347 0.666247 0.456395 0.078 Uiso 1 1 calc R U . . .
H62B H 0.926393 0.662974 0.549258 0.078 Uiso 1 1 calc R U . . .
H62C H 0.856042 0.704065 0.526349 0.078 Uiso 1 1 calc R U . . .
C63 C 0.7776(3) 0.64235(16) 0.6324(2) 0.0548(10) Uani 1 1 d . . . . .
H63A H 0.760410 0.675884 0.643043 0.082 Uiso 1 1 calc R U . . .
H63B H 0.828522 0.634061 0.668238 0.082 Uiso 1 1 calc R U . . .
H63C H 0.729075 0.620686 0.644944 0.082 Uiso 1 1 calc R U . . .
C64 C 0.6959(2) 0.53374(11) 0.3138(2) 0.0308(6) Uani 1 1 d . . . . .
C65 C 0.7253(2) 0.52195(11) 0.2335(2) 0.0322(7) Uani 1 1 d . . . . .
C66 C 0.6704(2) 0.49729(12) 0.1770(2) 0.0386(8) Uani 1 1 d . . . . .
H66 H 0.691435 0.489249 0.123450 0.046 Uiso 1 1 calc R U . . .
C67 C 0.5869(2) 0.48419(13) 0.1961(3) 0.0443(9) Uani 1 1 d . . . . .
C68 C 0.5596(2) 0.49376(13) 0.2772(3) 0.0421(8) Uani 1 1 d . . . . .
H68 H 0.503025 0.483694 0.292413 0.051 Uiso 1 1 calc R U . . .
C69 C 0.6125(2) 0.51743(12) 0.3359(2) 0.0352(7) Uani 1 1 d . . . . .
C70 C 0.8135(2) 0.53797(14) 0.2044(2) 0.0425(8) Uani 1 1 d . . . . .
H70A H 0.824631 0.523107 0.150106 0.064 Uiso 1 1 calc R U . . .
H70B H 0.858821 0.527945 0.245483 0.064 Uiso 1 1 calc R U . . .
H70C H 0.814198 0.573271 0.198777 0.064 Uiso 1 1 calc R U . . .
C71 C 0.5250(3) 0.46115(17) 0.1317(3) 0.0651(13) Uani 1 1 d . . . . .
H71A H 0.477481 0.483705 0.117481 0.098 Uiso 1 1 calc R U . . .
H71B H 0.500813 0.431372 0.154733 0.098 Uiso 1 1 calc R U . . .
H71C H 0.556869 0.453501 0.081101 0.098 Uiso 1 1 calc R U . . .
C72 C 0.5788(3) 0.52471(14) 0.4223(3) 0.0470(9) Uani 1 1 d . . . . .
H72A H 0.563313 0.558791 0.429824 0.070 Uiso 1 1 calc R U . . .
H72B H 0.624137 0.515587 0.464044 0.070 Uiso 1 1 calc R U . . .
H72C H 0.527040 0.504505 0.429386 0.070 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 0.0181 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
C9 P1 C13 104.11(16) . . ?
C24 P2 C28 102.42(15) . . ?
C9 N1 C7 109.8(3) . . ?
C9 N1 C2 128.3(3) . . ?
C7 N1 C2 121.9(3) . . ?
C9 N2 C8 110.4(3) . . ?
C9 N2 C10 123.9(3) . . ?
C8 N2 C10 125.7(3) . . ?
C24 N3 C22 110.3(3) . . ?
C24 N3 C6 128.5(3) . . ?
C22 N3 C6 121.2(3) . . ?
C24 N4 C23 110.6(3) . . ?
C24 N4 C25 125.7(3) . . ?
C23 N4 C25 123.3(3) . . ?
C6 C1 C2 117.7(3) . . ?
C6 C1 H1 121.2 . . ?
C2 C1 H1 121.2 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 N1 118.8(3) . . ?
C1 C2 N1 120.1(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 122.3(3) . . ?
C5 C6 N3 118.4(3) . . ?
C1 C6 N3 119.3(3) . . ?
C8 C7 N1 107.6(3) . . ?
C8 C7 H7 126.2 . . ?
N1 C7 H7 126.2 . . ?
C7 C8 N2 107.7(3) . . ?
C7 C8 H8 126.1 . . ?
N2 C8 H8 126.1 . . ?
N1 C9 N2 104.5(3) . . ?
N1 C9 P1 133.9(3) . . ?
N2 C9 P1 121.4(3) . . ?
N2 C10 C11 110.4(3) . . ?
N2 C10 C12 110.1(3) . . ?
C11 C10 C12 112.6(3) . . ?
N2 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.5(3) . . ?
C14 C13 P1 124.6(3) . . ?
C18 C13 P1 117.5(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 C19 118.3(3) . . ?
C13 C14 C19 121.1(3) . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 117.8(3) . . ?
C17 C16 C20 121.1(4) . . ?
C15 C16 C20 121.1(4) . . ?
C16 C17 C18 122.7(3) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 C21 118.8(3) . . ?
C13 C18 C21 121.4(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N3 107.3(3) . . ?
C23 C22 H22 126.4 . . ?
N3 C22 H22 126.4 . . ?
C22 C23 N4 107.8(3) . . ?
C22 C23 H23 126.1 . . ?
N4 C23 H23 126.1 . . ?
N4 C24 N3 104.0(3) . . ?
N4 C24 P2 123.0(3) . . ?
N3 C24 P2 132.9(3) . . ?
N4 C25 C26 110.5(4) . . ?
N4 C25 C27 109.2(4) . . ?
C26 C25 C27 113.2(4) . . ?
N4 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.8(3) . . ?
C33 C28 P2 122.6(3) . . ?
C29 C28 P2 119.4(3) . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 C34 118.3(3) . . ?
C28 C29 C34 121.7(3) . . ?
C31 C30 C29 122.1(4) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 117.5(4) . . ?
C30 C31 C35 121.1(4) . . ?
C32 C31 C35 121.3(4) . . ?
C33 C32 C31 122.5(4) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C28 120.0(4) . . ?
C32 C33 C36 118.1(4) . . ?
C28 C33 C36 121.9(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C45 P3 C49 106.12(15) . . ?
C60 P4 C64 102.56(15) . . ?
C45 N5 C43 109.6(3) . . ?
C45 N5 C38 128.4(3) . . ?
C43 N5 C38 121.7(3) . . ?
C45 N6 C44 109.9(3) . . ?
C45 N6 C46 123.5(3) . . ?
C44 N6 C46 126.5(3) . . ?
C60 N7 C58 109.7(3) . . ?
C60 N7 C42 128.3(3) . . ?
C58 N7 C42 121.6(3) . . ?
C60 N8 C59 110.5(3) . . ?
C60 N8 C61 124.7(3) . . ?
C59 N8 C61 124.7(3) . . ?
C42 C37 C38 118.0(3) . . ?
C42 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 N5 119.6(3) . . ?
C37 C38 N5 119.4(3) . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 118.8(3) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C37 121.8(3) . . ?
C41 C42 N7 119.3(3) . . ?
C37 C42 N7 118.8(3) . . ?
C44 C43 N5 107.7(3) . . ?
C44 C43 H43 126.1 . . ?
N5 C43 H43 126.1 . . ?
C43 C44 N6 108.0(3) . . ?
C43 C44 H44 126.0 . . ?
N6 C44 H44 126.0 . . ?
N5 C45 N6 104.6(3) . . ?
N5 C45 P3 134.8(3) . . ?
N6 C45 P3 120.5(3) . . ?
N6 C46 C48 110.8(4) . . ?
N6 C46 C47 110.3(3) . . ?
C48 C46 C47 112.1(3) . . ?
N6 C46 H46 107.8 . . ?
C48 C46 H46 107.8 . . ?
C47 C46 H46 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.5(3) . . ?
C50 C49 P3 124.8(3) . . ?
C54 C49 P3 116.1(3) . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 C55 117.8(3) . . ?
C49 C50 C55 122.5(3) . . ?
C52 C51 C50 122.1(4) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C53 C52 C51 118.0(3) . . ?
C53 C52 C56 120.8(4) . . ?
C51 C52 C56 121.2(4) . . ?
C52 C53 C54 122.4(3) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C49 119.3(3) . . ?
C53 C54 C57 118.2(3) . . ?
C49 C54 C57 122.5(3) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 N7 107.5(3) . . ?
C59 C58 H58 126.3 . . ?
N7 C58 H58 126.3 . . ?
C58 C59 N8 107.9(3) . . ?
C58 C59 H59 126.1 . . ?
N8 C59 H59 126.1 . . ?
N8 C60 N7 104.5(3) . . ?
N8 C60 P4 121.8(2) . . ?
N7 C60 P4 133.8(2) . . ?
N8 C61 C62 110.4(3) . . ?
N8 C61 C63 110.8(3) . . ?
C62 C61 C63 112.5(3) . . ?
N8 C61 H61 107.6 . . ?
C62 C61 H61 107.6 . . ?
C63 C61 H61 107.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 118.1(3) . . ?
C65 C64 P4 118.6(2) . . ?
C69 C64 P4 123.2(3) . . ?
C66 C65 C64 119.9(3) . . ?
C66 C65 C70 118.1(3) . . ?
C64 C65 C70 121.8(3) . . ?
C67 C66 C65 122.1(3) . . ?
C67 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C66 C67 C68 117.7(3) . . ?
C66 C67 C71 121.7(4) . . ?
C68 C67 C71 120.6(4) . . ?
C69 C68 C67 122.0(3) . . ?
C69 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C68 C69 C64 119.9(3) . . ?
C68 C69 C72 118.3(3) . . ?
C64 C69 C72 121.8(3) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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 C9 1.774(3) . ?
P1 C13 1.832(3) . ?
P2 C24 1.773(4) . ?
P2 C28 1.838(3) . ?
N1 C9 1.377(4) . ?
N1 C7 1.398(4) . ?
N1 C2 1.432(4) . ?
N2 C9 1.379(4) . ?
N2 C8 1.384(5) . ?
N2 C10 1.471(4) . ?
N3 C24 1.371(4) . ?
N3 C22 1.396(5) . ?
N3 C6 1.434(4) . ?
N4 C24 1.370(4) . ?
N4 C23 1.383(5) . ?
N4 C25 1.470(5) . ?
C1 C6 1.386(5) . ?
C1 C2 1.388(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(5) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.335(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.505(6) . ?
C10 C12 1.523(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.407(5) . ?
C13 C18 1.422(5) . ?
C14 C15 1.390(5) . ?
C14 C19 1.516(4) . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(6) . ?
C16 C20 1.517(6) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C21 1.502(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.323(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.505(7) . ?
C25 C27 1.534(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.409(5) . ?
C28 C29 1.417(5) . ?
C29 C30 1.389(5) . ?
C29 C34 1.504(5) . ?
C30 C31 1.381(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(6) . ?
C31 C35 1.507(6) . ?
C32 C33 1.380(6) . ?
C32 H32 0.9500 . ?
C33 C36 1.511(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
P3 C45 1.771(4) . ?
P3 C49 1.834(3) . ?
P4 C60 1.775(3) . ?
P4 C64 1.837(3) . ?
N5 C45 1.376(5) . ?
N5 C43 1.397(5) . ?
N5 C38 1.424(4) . ?
N6 C45 1.380(4) . ?
N6 C44 1.386(5) . ?
N6 C46 1.464(5) . ?
N7 C60 1.381(4) . ?
N7 C58 1.396(4) . ?
N7 C42 1.436(4) . ?
N8 C60 1.375(4) . ?
N8 C59 1.379(4) . ?
N8 C61 1.460(4) . ?
C37 C42 1.389(4) . ?
C37 C38 1.392(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(5) . ?
C39 C40 1.377(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(5) . ?
C41 H41 0.9500 . ?
C43 C44 1.326(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 C48 1.524(5) . ?
C46 C47 1.526(6) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.412(5) . ?
C49 C54 1.420(5) . ?
C50 C51 1.391(5) . ?
C50 C55 1.517(5) . ?
C51 C52 1.389(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(5) . ?
C52 C56 1.511(5) . ?
C53 C54 1.392(5) . ?
C53 H53 0.9500 . ?
C54 C57 1.503(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.336(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C62 1.518(6) . ?
C61 C63 1.522(5) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.410(4) . ?
C64 C69 1.411(5) . ?
C65 C66 1.392(5) . ?
C65 C70 1.510(5) . ?
C66 C67 1.375(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.398(6) . ?
C67 C71 1.517(5) . ?
C68 C69 1.384(5) . ?
C68 H68 0.9500 . ?
C69 C72 1.503(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(5) . . . . ?
C6 C1 C2 N1 -179.7(3) . . . . ?
C9 N1 C2 C3 127.7(4) . . . . ?
C7 N1 C2 C3 -51.4(5) . . . . ?
C9 N1 C2 C1 -53.3(5) . . . . ?
C7 N1 C2 C1 127.6(4) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
N1 C2 C3 C4 -178.4(3) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C4 C5 C6 C1 3.1(5) . . . . ?
C4 C5 C6 N3 -179.0(3) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
C2 C1 C6 N3 180.0(3) . . . . ?
C24 N3 C6 C5 126.5(4) . . . . ?
C22 N3 C6 C5 -57.2(5) . . . . ?
C24 N3 C6 C1 -55.5(5) . . . . ?
C22 N3 C6 C1 120.8(4) . . . . ?
C9 N1 C7 C8 0.8(4) . . . . ?
C2 N1 C7 C8 -179.9(3) . . . . ?
N1 C7 C8 N2 -1.0(4) . . . . ?
C9 N2 C8 C7 0.9(4) . . . . ?
C10 N2 C8 C7 -175.4(3) . . . . ?
C7 N1 C9 N2 -0.3(4) . . . . ?
C2 N1 C9 N2 -179.5(3) . . . . ?
C7 N1 C9 P1 -175.4(3) . . . . ?
C2 N1 C9 P1 5.3(6) . . . . ?
C8 N2 C9 N1 -0.4(4) . . . . ?
C10 N2 C9 N1 176.1(3) . . . . ?
C8 N2 C9 P1 175.5(3) . . . . ?
C10 N2 C9 P1 -8.0(5) . . . . ?
C13 P1 C9 N1 -29.8(4) . . . . ?
C13 P1 C9 N2 155.7(3) . . . . ?
C9 N2 C10 C11 97.5(4) . . . . ?
C8 N2 C10 C11 -86.6(4) . . . . ?
C9 N2 C10 C12 -137.6(3) . . . . ?
C8 N2 C10 C12 38.3(5) . . . . ?
C9 P1 C13 C14 -52.6(3) . . . . ?
C9 P1 C13 C18 135.1(3) . . . . ?
C18 C13 C14 C15 -0.9(5) . . . . ?
P1 C13 C14 C15 -173.1(3) . . . . ?
C18 C13 C14 C19 176.0(3) . . . . ?
P1 C13 C14 C19 3.7(5) . . . . ?
C13 C14 C15 C16 1.6(5) . . . . ?
C19 C14 C15 C16 -175.3(3) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C14 C15 C16 C20 178.1(4) . . . . ?
C15 C16 C17 C18 -1.9(6) . . . . ?
C20 C16 C17 C18 179.8(4) . . . . ?
C16 C17 C18 C13 2.6(6) . . . . ?
C16 C17 C18 C21 -178.1(4) . . . . ?
C14 C13 C18 C17 -1.2(5) . . . . ?
P1 C13 C18 C17 171.6(3) . . . . ?
C14 C13 C18 C21 179.6(4) . . . . ?
P1 C13 C18 C21 -7.6(5) . . . . ?
C24 N3 C22 C23 0.5(5) . . . . ?
C6 N3 C22 C23 -176.5(4) . . . . ?
N3 C22 C23 N4 -0.1(5) . . . . ?
C24 N4 C23 C22 -0.3(5) . . . . ?
C25 N4 C23 C22 -173.0(4) . . . . ?
C23 N4 C24 N3 0.6(4) . . . . ?
C25 N4 C24 N3 173.0(4) . . . . ?
C23 N4 C24 P2 178.1(3) . . . . ?
C25 N4 C24 P2 -9.4(6) . . . . ?
C22 N3 C24 N4 -0.6(4) . . . . ?
C6 N3 C24 N4 176.1(3) . . . . ?
C22 N3 C24 P2 -177.8(3) . . . . ?
C6 N3 C24 P2 -1.1(6) . . . . ?
C28 P2 C24 N4 156.5(3) . . . . ?
C28 P2 C24 N3 -26.8(4) . . . . ?
C24 N4 C25 C26 120.7(5) . . . . ?
C23 N4 C25 C26 -67.8(6) . . . . ?
C24 N4 C25 C27 -114.1(5) . . . . ?
C23 N4 C25 C27 57.4(6) . . . . ?
C24 P2 C28 C33 -57.3(3) . . . . ?
C24 P2 C28 C29 127.5(3) . . . . ?
C33 C28 C29 C30 3.7(5) . . . . ?
P2 C28 C29 C30 179.2(3) . . . . ?
C33 C28 C29 C34 -178.0(4) . . . . ?
P2 C28 C29 C34 -2.5(5) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C34 C29 C30 C31 -178.9(4) . . . . ?
C29 C30 C31 C32 -2.7(6) . . . . ?
C29 C30 C31 C35 175.3(4) . . . . ?
C30 C31 C32 C33 2.8(6) . . . . ?
C35 C31 C32 C33 -175.2(4) . . . . ?
C31 C32 C33 C28 0.5(6) . . . . ?
C31 C32 C33 C36 -179.8(4) . . . . ?
C29 C28 C33 C32 -3.7(5) . . . . ?
P2 C28 C33 C32 -179.0(3) . . . . ?
C29 C28 C33 C36 176.5(3) . . . . ?
P2 C28 C33 C36 1.2(5) . . . . ?
C42 C37 C38 C39 -1.4(5) . . . . ?
C42 C37 C38 N5 -179.7(3) . . . . ?
C45 N5 C38 C39 140.1(4) . . . . ?
C43 N5 C38 C39 -46.8(5) . . . . ?
C45 N5 C38 C37 -41.6(5) . . . . ?
C43 N5 C38 C37 131.6(3) . . . . ?
C37 C38 C39 C40 2.4(5) . . . . ?
N5 C38 C39 C40 -179.2(3) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C39 C40 C41 C42 -2.0(5) . . . . ?
C40 C41 C42 C37 3.0(5) . . . . ?
C40 C41 C42 N7 -179.6(3) . . . . ?
C38 C37 C42 C41 -1.4(5) . . . . ?
C38 C37 C42 N7 -178.8(3) . . . . ?
C60 N7 C42 C41 136.4(3) . . . . ?
C58 N7 C42 C41 -52.6(4) . . . . ?
C60 N7 C42 C37 -46.1(4) . . . . ?
C58 N7 C42 C37 124.9(3) . . . . ?
C45 N5 C43 C44 1.5(4) . . . . ?
C38 N5 C43 C44 -172.9(3) . . . . ?
N5 C43 C44 N6 -1.5(5) . . . . ?
C45 N6 C44 C43 1.0(5) . . . . ?
C46 N6 C44 C43 179.2(4) . . . . ?
C43 N5 C45 N6 -0.8(4) . . . . ?
C38 N5 C45 N6 173.0(3) . . . . ?
C43 N5 C45 P3 -178.1(3) . . . . ?
C38 N5 C45 P3 -4.3(6) . . . . ?
C44 N6 C45 N5 -0.1(4) . . . . ?
C46 N6 C45 N5 -178.4(3) . . . . ?
C44 N6 C45 P3 177.7(3) . . . . ?
C46 N6 C45 P3 -0.6(5) . . . . ?
C49 P3 C45 N5 -20.7(4) . . . . ?
C49 P3 C45 N6 162.3(3) . . . . ?
C45 N6 C46 C48 -150.1(3) . . . . ?
C44 N6 C46 C48 31.9(5) . . . . ?
C45 N6 C46 C47 85.2(4) . . . . ?
C44 N6 C46 C47 -92.8(5) . . . . ?
C45 P3 C49 C50 -54.9(3) . . . . ?
C45 P3 C49 C54 133.6(2) . . . . ?
C54 C49 C50 C51 0.9(5) . . . . ?
P3 C49 C50 C51 -170.4(3) . . . . ?
C54 C49 C50 C55 179.5(3) . . . . ?
P3 C49 C50 C55 8.2(4) . . . . ?
C49 C50 C51 C52 0.3(5) . . . . ?
C55 C50 C51 C52 -178.4(3) . . . . ?
C50 C51 C52 C53 -0.7(5) . . . . ?
C50 C51 C52 C56 178.5(4) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C56 C52 C53 C54 -179.3(4) . . . . ?
C52 C53 C54 C49 1.3(5) . . . . ?
C52 C53 C54 C57 -177.7(3) . . . . ?
C50 C49 C54 C53 -1.7(5) . . . . ?
P3 C49 C54 C53 170.4(2) . . . . ?
C50 C49 C54 C57 177.3(3) . . . . ?
P3 C49 C54 C57 -10.6(4) . . . . ?
C60 N7 C58 C59 0.9(4) . . . . ?
C42 N7 C58 C59 -171.6(3) . . . . ?
N7 C58 C59 N8 -1.1(4) . . . . ?
C60 N8 C59 C58 0.8(4) . . . . ?
C61 N8 C59 C58 176.9(3) . . . . ?
C59 N8 C60 N7 -0.2(4) . . . . ?
C61 N8 C60 N7 -176.3(3) . . . . ?
C59 N8 C60 P4 179.0(2) . . . . ?
C61 N8 C60 P4 2.9(4) . . . . ?
C58 N7 C60 N8 -0.4(3) . . . . ?
C42 N7 C60 N8 171.5(3) . . . . ?
C58 N7 C60 P4 -179.6(3) . . . . ?
C42 N7 C60 P4 -7.7(5) . . . . ?
C64 P4 C60 N8 161.5(3) . . . . ?
C64 P4 C60 N7 -19.5(3) . . . . ?
C60 N8 C61 C62 94.8(4) . . . . ?
C59 N8 C61 C62 -80.8(4) . . . . ?
C60 N8 C61 C63 -139.9(3) . . . . ?
C59 N8 C61 C63 44.6(5) . . . . ?
C60 P4 C64 C65 127.3(3) . . . . ?
C60 P4 C64 C69 -55.1(3) . . . . ?
C69 C64 C65 C66 3.6(5) . . . . ?
P4 C64 C65 C66 -178.7(3) . . . . ?
C69 C64 C65 C70 179.8(3) . . . . ?
P4 C64 C65 C70 -2.5(4) . . . . ?
C64 C65 C66 C67 0.8(5) . . . . ?
C70 C65 C66 C67 -175.6(3) . . . . ?
C65 C66 C67 C68 -4.0(5) . . . . ?
C65 C66 C67 C71 174.7(4) . . . . ?
C66 C67 C68 C69 2.8(5) . . . . ?
C71 C67 C68 C69 -175.9(4) . . . . ?
C67 C68 C69 C64 1.6(5) . . . . ?
C67 C68 C69 C72 -178.0(3) . . . . ?
C65 C64 C69 C68 -4.7(5) . . . . ?
P4 C64 C69 C68 177.7(3) . . . . ?
C65 C64 C69 C72 174.9(3) . . . . ?
P4 C64 C69 C72 -2.7(5) . . . . ?
