#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:25:29 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570428.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_1570428
loop_
_publ_author_name
'Chen, Yusheng'
'Kuvayskaya, Anastasia'
'Pink, Maren'
'Sellinger, Alan'
'Flood, Amar H.'
_publ_section_title
;
 A library of vinyl phosphonate anions dimerize with cyanostars, form
 supramolecular polymers and undergo statistical sorting.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              389
_journal_page_last               398
_journal_paper_doi               10.1039/d3sc03685e
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C93 H115 N8 O3 P'
_chemical_formula_sum            'C93 H115 N8 O3 P'
_chemical_formula_weight         1423.89
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-05-18 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                111.8930(10)
_cell_angle_beta                 111.740(2)
_cell_angle_gamma                97.594(2)
_cell_formula_units_Z            2
_cell_length_a                   16.3882(7)
_cell_length_b                   16.4992(7)
_cell_length_c                   19.1849(8)
_cell_measurement_reflns_used    9330
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.28
_cell_volume                     4245.5(3)
_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. HÃ1/4bschle, G. M. Sheldrick and B. Dittrich
"ShelXle: a Qt graphical user interface for SHELXL"
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX4 v2021.6-RC4 (Bruker AXS, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'1 deg frames measured 60, 45, and 1 s, detector distance 5 cm'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            165073
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.088
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5517
_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            colorless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.251
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         19524
_refine_ls_number_restraints     2582
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0927
_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)+(0.1772P)²+1.8844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2592
_refine_ls_wR_factor_ref         0.2805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15468
_reflns_number_total             19524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03685e2.cif
_cod_data_source_block           22149s
_cod_depositor_comments
'Adding full bibliography for 1570426--1570428.cif.'
_cod_database_code               1570428
_shelx_shelxl_version_number     2019/1
_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   0.972
_shelx_estimated_absorpt_t_max   0.979
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 0.3967(2) 0.4372(2) 0.6700(2) 0.0369(5) Uani 0.5723(9) 1 d D . P A 1
H1 H 0.429622 0.447296 0.640757 0.044 Uiso 0.5723(9) 1 calc R U P A 1
C2 C 0.4436(3) 0.4824(4) 0.7537(3) 0.0417(8) Uani 0.5723(9) 1 d D . P A 1
C3 C 0.3986(7) 0.4885(8) 0.8077(6) 0.0510(17) Uani 0.5723(9) 1 d D . P A 1
N1 N 0.3628(5) 0.4821(6) 0.8482(4) 0.107(2) Uani 0.5723(9) 1 d D . P A 1
C4 C 0.3021(2) 0.3744(2) 0.6161(3) 0.0354(6) Uani 0.5723(9) 1 d D . P A 1
C5 C 0.2555(3) 0.3711(2) 0.5377(2) 0.0338(6) Uani 0.5723(9) 1 d D . P A 1
H5 H 0.287008 0.406987 0.521067 0.041 Uiso 0.5723(9) 1 calc R U P A 1
C6 C 0.1640(2) 0.3168(2) 0.4829(2) 0.0314(6) Uani 0.5723(9) 1 d D . P A 1
C7 C 0.1204(3) 0.2622(4) 0.5080(3) 0.0349(9) Uani 0.5723(9) 1 d D . P A 1
H7 H 0.057751 0.224962 0.471373 0.042 Uiso 0.5723(9) 1 calc R U P A 1
C8 C 0.1656(6) 0.2606(8) 0.5849(5) 0.0340(10) Uani 0.5723(9) 1 d D . P A 1
C9 C 0.2560(4) 0.3184(4) 0.6394(3) 0.0394(9) Uani 0.5723(9) 1 d D . P A 1
H9 H 0.287291 0.320145 0.692936 0.047 Uiso 0.5723(9) 1 calc R U P A 1
C10 C 0.1205(8) 0.2042(8) 0.6175(8) 0.0386(7) Uani 0.5723(9) 1 d D . P A 1
C11 C 0.0327(11) 0.1339(16) 0.5380(12) 0.060(2) Uani 0.5723(9) 1 d D . P A 1
H11A H -0.004182 0.098672 0.553507 0.090 Uiso 0.5723(9) 1 calc R U P A 1
H11B H 0.049920 0.091857 0.498158 0.090 Uiso 0.5723(9) 1 calc R U P A 1
H11C H -0.003818 0.166133 0.511459 0.090 Uiso 0.5723(9) 1 calc R U P A 1
C12 C 0.0884(9) 0.2646(13) 0.6798(9) 0.0508(18) Uani 0.5723(9) 1 d D . P A 1
H12A H 0.050715 0.225345 0.691633 0.076 Uiso 0.5723(9) 1 calc R U P A 1
H12B H 0.051562 0.297580 0.654572 0.076 Uiso 0.5723(9) 1 calc R U P A 1
H12C H 0.142649 0.309128 0.732564 0.076 Uiso 0.5723(9) 1 calc R U P A 1
C13 C 0.1793(10) 0.1541(9) 0.6588(6) 0.056(2) Uani 0.5723(9) 1 d D . P A 1
H13A H 0.141984 0.115279 0.671277 0.085 Uiso 0.5723(9) 1 calc R U P A 1
H13B H 0.233213 0.199533 0.711340 0.085 Uiso 0.5723(9) 1 calc R U P A 1
H13C H 0.199982 0.115737 0.620126 0.085 Uiso 0.5723(9) 1 calc R U P A 1
C14 C 0.1591(2) 0.3560(2) 0.3675(2) 0.0363(5) Uani 0.5723(9) 1 d D . P A 1
H14 H 0.223847 0.384388 0.402397 0.044 Uiso 0.5723(9) 1 calc R U P A 1
C15 C 0.1154(3) 0.3176(3) 0.3995(3) 0.0345(7) Uani 0.5723(9) 1 d D . P A 1
C16 C 0.0155(5) 0.2821(15) 0.3600(14) 0.040(2) Uani 0.5723(9) 1 d D . P A 1
N2 N -0.0622(4) 0.2457(5) 0.3288(4) 0.0726(12) Uani 0.5723(9) 1 d D . P A 1
C17 C 0.1247(3) 0.3620(3) 0.2886(2) 0.0362(6) Uani 0.5723(9) 1 d D . P A 1
C18 C 0.1817(3) 0.4298(2) 0.2846(3) 0.0370(6) Uani 0.5723(9) 1 d D . P A 1
H18 H 0.237207 0.471073 0.333712 0.044 Uiso 0.5723(9) 1 calc R U P A 1
C19 C 0.1593(2) 0.4383(3) 0.2111(2) 0.0389(7) Uani 0.5723(9) 1 d D . P A 1
C20 C 0.0782(4) 0.3754(5) 0.1400(3) 0.0464(10) Uani 0.5723(9) 1 d D . P A 1
H20 H 0.061841 0.379942 0.088965 0.056 Uiso 0.5723(9) 1 calc R U P A 1
C21 C 0.0197(8) 0.3058(9) 0.1403(5) 0.0477(12) Uani 0.5723(9) 1 d D . P A 1
C22 C 0.0429(4) 0.2999(5) 0.2150(4) 0.0450(10) Uani 0.5723(9) 1 d D . P A 1
H22 H 0.003471 0.253785 0.216746 0.054 Uiso 0.5723(9) 1 calc R U P A 1
C23 C -0.0698(8) 0.2349(9) 0.0606(7) 0.0652(13) Uani 0.5723(9) 1 d D . P A 1
C24 C -0.1540(9) 0.2381(11) 0.0723(10) 0.096(3) Uani 0.5723(9) 1 d D . P A 1
H24A H -0.208814 0.195127 0.019291 0.144 Uiso 0.5723(9) 1 calc R U P A 1
H24B H -0.158288 0.300604 0.088667 0.144 Uiso 0.5723(9) 1 calc R U P A 1
H24C H -0.150666 0.220737 0.116635 0.144 Uiso 0.5723(9) 1 calc R U P A 1
C25 C -0.0652(9) 0.1380(9) 0.0352(10) 0.096(3) Uani 0.5723(9) 1 d D . P A 1
H25A H -0.112226 0.097893 -0.023178 0.144 Uiso 0.5723(9) 1 calc R U P A 1
H25B H -0.076584 0.115871 0.072650 0.144 Uiso 0.5723(9) 1 calc R U P A 1
H25C H -0.003728 0.137341 0.039785 0.144 Uiso 0.5723(9) 1 calc R U P A 1
C26 C -0.0731(19) 0.259(2) -0.0075(17) 0.072(2) Uani 0.5723(9) 1 d D . P A 1
H26A H -0.128181 0.216491 -0.060341 0.108 Uiso 0.5723(9) 1 calc R U P A 1
H26B H -0.017575 0.254856 -0.014994 0.108 Uiso 0.5723(9) 1 calc R U P A 1
H26C H -0.075726 0.322119 0.008055 0.108 Uiso 0.5723(9) 1 calc R U P A 1
C27 C 0.3060(2) 0.5643(2) 0.2705(2) 0.0394(6) Uani 0.5723(9) 1 d D . P A 1
H27 H 0.321179 0.556541 0.319930 0.047 Uiso 0.5723(9) 1 calc R U P A 1
C28 C 0.2223(3) 0.5096(3) 0.2074(3) 0.0409(7) Uani 0.5723(9) 1 d D . P A 1
C29 C 0.1892(14) 0.512(2) 0.1273(10) 0.055(3) Uani 0.5723(9) 1 d D . P A 1
N3 N 0.1551(5) 0.5202(7) 0.0674(5) 0.0940(17) Uani 0.5723(9) 1 d D . P A 1
C30 C 0.3784(3) 0.6333(3) 0.2781(3) 0.0373(7) Uani 0.5723(9) 1 d D . P A 1
C31 C 0.4538(3) 0.6845(3) 0.3573(2) 0.0354(6) Uani 0.5723(9) 1 d D . P A 1
H31 H 0.454454 0.674035 0.402902 0.043 Uiso 0.5723(9) 1 calc R U P A 1
C32 C 0.5286(3) 0.7510(3) 0.3719(2) 0.0364(7) Uani 0.5723(9) 1 d D . P A 1
C33 C 0.5254(4) 0.7677(5) 0.3045(4) 0.0409(10) Uani 0.5723(9) 1 d D . P A 1
H33 H 0.575127 0.814053 0.313989 0.049 Uiso 0.5723(9) 1 calc R U P A 1
C34 C 0.4515(7) 0.7184(11) 0.2246(6) 0.0422(12) Uani 0.5723(9) 1 d D . P A 1
C35 C 0.3786(4) 0.6518(6) 0.2122(4) 0.0437(11) Uani 0.5723(9) 1 d D . P A 1
H35 H 0.327452 0.617866 0.157550 0.052 Uiso 0.5723(9) 1 calc R U P A 1
C36 C 0.4436(11) 0.7344(11) 0.1481(8) 0.0533(15) Uani 0.5723(9) 1 d D . P A 1
C37 C 0.3593(9) 0.7641(7) 0.1138(6) 0.075(2) Uani 0.5723(9) 1 d D . P A 1
H37A H 0.358067 0.774012 0.066168 0.112 Uiso 0.5723(9) 1 d R U P A 1
H37B H 0.368418 0.822535 0.159776 0.112 Uiso 0.5723(9) 1 d R U P A 1
H37C H 0.300527 0.719691 0.095627 0.112 Uiso 0.5723(9) 1 d R U P A 1
C38 C 0.4368(14) 0.6471(13) 0.0770(12) 0.076(3) Uani 0.5723(9) 1 d D . P A 1
H38A H 0.431840 0.665410 0.032903 0.114 Uiso 0.5723(9) 1 d R U P A 1
H38B H 0.380609 0.597705 0.056334 0.114 Uiso 0.5723(9) 1 d R U P A 1
H38C H 0.490554 0.625253 0.091751 0.114 Uiso 0.5723(9) 1 d R U P A 1
C39 C 0.5291(14) 0.8100(18) 0.1755(16) 0.072(2) Uani 0.5723(9) 1 d D . P A 1
H39A H 0.523581 0.822750 0.128215 0.108 Uiso 0.5723(9) 1 d R U P A 1
H39B H 0.582253 0.787740 0.192076 0.108 Uiso 0.5723(9) 1 d R U P A 1
H39C H 0.538110 0.866502 0.223385 0.108 Uiso 0.5723(9) 1 d R U P A 1
C40 C 0.6330(2) 0.7742(2) 0.5162(2) 0.0377(6) Uani 0.5723(9) 1 d D . P A 1
H40 H 0.591586 0.717367 0.500781 0.045 Uiso 0.5723(9) 1 calc R U P A 1
C41 C 0.6109(3) 0.8023(3) 0.4556(2) 0.0353(7) Uani 0.5723(9) 1 d D . P A 1
C42 C 0.6748(7) 0.8821(7) 0.4682(10) 0.0339(16) Uani 0.5723(9) 1 d D . P A 1
N4 N 0.7134(4) 0.9513(4) 0.4772(3) 0.0590(11) Uani 0.5723(9) 1 d D . P A 1
C43 C 0.7093(2) 0.8162(2) 0.6007(2) 0.0329(6) Uani 0.5723(9) 1 d D . P A 1
C44 C 0.6968(2) 0.7835(2) 0.6548(2) 0.0330(6) Uani 0.5723(9) 1 d D . P A 1
H44 H 0.641852 0.735767 0.634112 0.040 Uiso 0.5723(9) 1 calc R U P A 1
C45 C 0.7633(2) 0.8197(2) 0.7385(2) 0.0339(6) Uani 0.5723(9) 1 d D . P A 1
C46 C 0.8433(4) 0.8895(4) 0.7686(2) 0.0365(8) Uani 0.5723(9) 1 d D . P A 1
H46 H 0.887048 0.916808 0.826505 0.044 Uiso 0.5723(9) 1 calc R U P A 1
C47 C 0.8610(7) 0.9207(9) 0.7155(6) 0.0349(10) Uani 0.5723(9) 1 d D . P A 1
C48 C 0.7937(4) 0.8838(3) 0.6324(3) 0.0352(8) Uani 0.5723(9) 1 d D . P A 1
H48 H 0.804660 0.904838 0.595891 0.042 Uiso 0.5723(9) 1 calc R U P A 1
C49 C 0.9497(7) 0.9985(7) 0.7505(6) 0.0425(7) Uani 0.5723(9) 1 d D . P A 1
C50 C 0.9872(5) 0.9959(6) 0.6879(5) 0.077(2) Uani 0.5723(9) 1 d D . P A 1
H50A H 1.043803 1.047881 0.716210 0.116 Uiso 0.5723(9) 1 calc R U P A 1
H50B H 0.940768 1.000066 0.640439 0.116 Uiso 0.5723(9) 1 calc R U P A 1
H50C H 1.000999 0.938132 0.667028 0.116 Uiso 0.5723(9) 1 calc R U P A 1
C51 C 1.0282(8) 0.9945(8) 0.8237(5) 0.076(2) Uani 0.5723(9) 1 d D . P A 1
H51A H 1.086797 1.038363 0.840732 0.114 Uiso 0.5723(9) 1 calc R U P A 1
H51B H 1.033250 0.932213 0.805080 0.114 Uiso 0.5723(9) 1 calc R U P A 1
H51C H 1.014409 1.010290 0.871789 0.114 Uiso 0.5723(9) 1 calc R U P A 1
C52 C 0.9291(10) 1.0880(8) 0.7863(6) 0.083(3) Uani 0.5723(9) 1 d D . P A 1
H52A H 0.986846 1.139511 0.819805 0.125 Uiso 0.5723(9) 1 calc R U P A 1
H52B H 0.900174 1.085387 0.822208 0.125 Uiso 0.5723(9) 1 calc R U P A 1
H52C H 0.886893 1.096884 0.739824 0.125 Uiso 0.5723(9) 1 calc R U P A 1
C53 C 0.6926(2) 0.6992(2) 0.7658(2) 0.0378(6) Uani 0.5723(9) 1 d D . P A 1
H53 H 0.672031 0.659430 0.707729 0.045 Uiso 0.5723(9) 1 calc R U P A 1
C54 C 0.7458(3) 0.7848(3) 0.7939(3) 0.0382(7) Uani 0.5723(9) 1 d D . P A 1
C55 C 0.7833(5) 0.8543(6) 0.8802(5) 0.058(2) Uani 0.5723(9) 1 d D . P A 1
N5 N 0.8170(6) 0.9059(4) 0.9505(3) 0.124(3) Uani 0.5723(9) 1 d D . P A 1
C56 C 0.6615(3) 0.6578(3) 0.8102(3) 0.0369(7) Uani 0.5723(9) 1 d D . P A 1
C57 C 0.5785(2) 0.5870(2) 0.7636(2) 0.0347(6) Uani 0.5723(9) 1 d D . P A 1
H57 H 0.548485 0.562126 0.703901 0.042 Uiso 0.5723(9) 1 calc R U P A 1
C58 C 0.5384(3) 0.5515(3) 0.8031(2) 0.0375(7) Uani 0.5723(9) 1 d D . P A 1
C59 C 0.5861(4) 0.5855(5) 0.8900(4) 0.0428(10) Uani 0.5723(9) 1 d D . P A 1
H59 H 0.559117 0.561636 0.917276 0.051 Uiso 0.5723(9) 1 calc R U P A 1
C60 C 0.6716(10) 0.6531(11) 0.9385(5) 0.0456(10) Uani 0.5723(9) 1 d D . P A 1
C61 C 0.7089(5) 0.6883(4) 0.8975(3) 0.0453(11) Uani 0.5723(9) 1 d D . P A 1
H61 H 0.767886 0.734033 0.929342 0.054 Uiso 0.5723(9) 1 calc R U P A 1
C62 C 0.7248(6) 0.6993(5) 1.0363(5) 0.0541(11) Uani 0.5723(9) 1 d D . P A 1
C63 C 0.6764(4) 0.6376(4) 1.0632(3) 0.0734(13) Uani 0.5723(9) 1 d D . P A 1
H63A H 0.708319 0.662372 1.124744 0.110 Uiso 0.5723(9) 1 calc R U P A 1
H63B H 0.678635 0.574890 1.036689 0.110 Uiso 0.5723(9) 1 calc R U P A 1
H63C H 0.611805 0.636469 1.045168 0.110 Uiso 0.5723(9) 1 calc R U P A 1
C64 C 0.7186(5) 0.7948(4) 1.0789(3) 0.0850(13) Uani 0.5723(9) 1 d D . P A 1
H64A H 0.748863 0.817721 1.140274 0.127 Uiso 0.5723(9) 1 calc R U P A 1
H64B H 0.653454 0.792044 1.059661 0.127 Uiso 0.5723(9) 1 calc R U P A 1
H64C H 0.749469 0.836377 1.064346 0.127 Uiso 0.5723(9) 1 calc R U P A 1
C65 C 0.8277(5) 0.7002(5) 1.0686(6) 0.078(2) Uani 0.5723(9) 1 d D . P A 1
H65A H 0.858545 0.729400 1.130444 0.116 Uiso 0.5723(9) 1 calc R U P A 1
H65B H 0.859479 0.734832 1.049169 0.116 Uiso 0.5723(9) 1 calc R U P A 1
H65C H 0.829733 0.636898 1.046440 0.116 Uiso 0.5723(9) 1 calc R U P A 1
C1D C 0.4847(3) 0.4981(3) 0.7312(3) 0.0369(5) Uani 0.4277(9) 1 d D . P A 2
H1D H 0.479209 0.474752 0.675808 0.044 Uiso 0.4277(9) 1 calc R U P A 2
C2D C 0.4115(4) 0.4591(5) 0.7369(4) 0.0417(8) Uani 0.4277(9) 1 d D . P A 2
C3D C 0.4130(11) 0.4719(11) 0.8163(8) 0.0510(17) Uani 0.4277(9) 1 d D . P A 2
N1D N 0.4089(7) 0.5037(8) 0.8801(5) 0.107(2) Uani 0.4277(9) 1 d D . P A 2
C58D C 0.5711(4) 0.5706(3) 0.7968(3) 0.0375(7) Uani 0.4277(9) 1 d D . P A 2
C57D C 0.6179(4) 0.6220(4) 0.7731(3) 0.0347(6) Uani 0.4277(9) 1 d D . P A 2
H57D H 0.596818 0.604348 0.714694 0.042 Uiso 0.4277(9) 1 calc R U P A 2
C56D C 0.6950(3) 0.6991(4) 0.8318(3) 0.0369(7) Uani 0.4277(9) 1 d D . P A 2
C61D C 0.7277(7) 0.7192(6) 0.9164(5) 0.0453(11) Uani 0.4277(9) 1 d D . P A 2
H61D H 0.780598 0.771210 0.957610 0.054 Uiso 0.4277(9) 1 calc R U P A 2
C60D C 0.6856(14) 0.6655(15) 0.9426(7) 0.0456(10) Uani 0.4277(9) 1 d D . P A 2
C59D C 0.6084(5) 0.5918(8) 0.8826(5) 0.0428(10) Uani 0.4277(9) 1 d D . P A 2
H59D H 0.579356 0.554061 0.899393 0.051 Uiso 0.4277(9) 1 calc R U P A 2
C62D C 0.7233(8) 0.6806(7) 1.0350(7) 0.0541(11) Uani 0.4277(9) 1 d D . P A 2
C63D C 0.7241(5) 0.5935(5) 1.0467(4) 0.0734(13) Uani 0.4277(9) 1 d D . P A 2
H63D H 0.762670 0.610941 1.106316 0.110 Uiso 0.4277(9) 1 calc R U P A 2
H63E H 0.749302 0.555637 1.012298 0.110 Uiso 0.4277(9) 1 calc R U P A 2
H63F H 0.660810 0.558378 1.029075 0.110 Uiso 0.4277(9) 1 calc R U P A 2
C64D C 0.6662(7) 0.7285(6) 1.0699(5) 0.0850(13) Uani 0.4277(9) 1 d D . P A 2
H64D H 0.689755 0.742924 1.129552 0.127 Uiso 0.4277(9) 1 calc R U P A 2
H64E H 0.601774 0.688570 1.038432 0.127 Uiso 0.4277(9) 1 calc R U P A 2
H64F H 0.669419 0.785619 1.064751 0.127 Uiso 0.4277(9) 1 calc R U P A 2
C65D C 0.8220(8) 0.7403(7) 1.0755(9) 0.078(2) Uani 0.4277(9) 1 d D . P A 2
H65D H 0.851006 0.758001 1.135998 0.116 Uiso 0.4277(9) 1 calc R U P A 2
H65E H 0.823145 0.795655 1.067493 0.116 Uiso 0.4277(9) 1 calc R U P A 2
H65F H 0.855950 0.706045 1.049333 0.116 Uiso 0.4277(9) 1 calc R U P A 2
C53D C 0.7143(3) 0.7471(3) 0.7294(3) 0.0378(6) Uani 0.4277(9) 1 d D . P A 2
H53D H 0.667280 0.690398 0.687775 0.045 Uiso 0.4277(9) 1 calc R U P A 2
C54D C 0.7396(4) 0.7613(4) 0.8070(4) 0.0382(7) Uani 0.4277(9) 1 d D . P A 2
C55D C 0.8104(7) 0.8432(8) 0.8804(7) 0.058(2) Uani 0.4277(9) 1 d D . P A 2
N5D N 0.8576(8) 0.9118(6) 0.9356(4) 0.124(3) Uani 0.4277(9) 1 d D . P A 2
C45D C 0.7460(4) 0.8035(3) 0.6959(3) 0.0339(6) Uani 0.4277(9) 1 d D . P A 2
C44D C 0.6861(3) 0.7872(3) 0.6149(3) 0.0330(6) Uani 0.4277(9) 1 d D . P A 2
H44D H 0.628689 0.739304 0.584624 0.040 Uiso 0.4277(9) 1 calc R U P A 2
C43D C 0.7065(3) 0.8375(3) 0.5769(3) 0.0329(6) Uani 0.4277(9) 1 d D . P A 2
C48D C 0.7910(5) 0.9059(5) 0.6214(5) 0.0352(8) Uani 0.4277(9) 1 d D . P A 2
H48D H 0.806156 0.941115 0.595834 0.042 Uiso 0.4277(9) 1 calc R U P A 2
C47D C 0.8544(10) 0.9251(13) 0.7019(8) 0.0349(10) Uani 0.4277(9) 1 d D . P A 2
C46D C 0.8328(5) 0.8726(5) 0.7385(3) 0.0365(8) Uani 0.4277(9) 1 d D . P A 2
H46D H 0.876624 0.883138 0.792554 0.044 Uiso 0.4277(9) 1 calc R U P A 2
C49D C 0.9460(9) 1.0046(9) 0.7512(8) 0.0425(7) Uani 0.4277(9) 1 d D . P A 2
C50D C 0.9566(7) 1.0283(8) 0.6851(7) 0.077(2) Uani 0.4277(9) 1 d D . P A 2
H50D H 1.013917 1.079030 0.712027 0.116 Uiso 0.4277(9) 1 calc R U P A 2
H50E H 0.903763 1.046818 0.658652 0.116 Uiso 0.4277(9) 1 calc R U P A 2
H50F H 0.958872 0.974361 0.642016 0.116 Uiso 0.4277(9) 1 calc R U P A 2
C51D C 1.0278(11) 0.9766(12) 0.7931(7) 0.076(2) Uani 0.4277(9) 1 d D . P A 2
H51D H 1.084638 1.028649 0.822915 0.114 Uiso 0.4277(9) 1 calc R U P A 2
H51E H 1.032706 0.924781 0.750103 0.114 Uiso 0.4277(9) 1 calc R U P A 2
H51F H 1.018860 0.958239 0.833528 0.114 Uiso 0.4277(9) 1 calc R U P A 2
C52D C 0.9395(14) 1.0861(12) 0.8171(8) 0.083(3) Uani 0.4277(9) 1 d D . P A 2
H52D H 0.992648 1.140111 0.840381 0.125 Uiso 0.4277(9) 1 calc R U P A 2
H52E H 0.939589 1.072241 0.862513 0.125 Uiso 0.4277(9) 1 calc R U P A 2
H52F H 0.882178 1.098900 0.791068 0.125 Uiso 0.4277(9) 1 calc R U P A 2
C40D C 0.5609(3) 0.7475(3) 0.4406(3) 0.0377(6) Uani 0.4277(9) 1 d D . P A 2
H40D H 0.548841 0.710709 0.465945 0.045 Uiso 0.4277(9) 1 calc R U P A 2
C41D C 0.6398(4) 0.8183(4) 0.4906(3) 0.0353(7) Uani 0.4277(9) 1 d D . P A 2
C42D C 0.6569(10) 0.8894(11) 0.4654(14) 0.0339(16) Uani 0.4277(9) 1 d D . P A 2
N4D N 0.6863(6) 0.9400(7) 0.4458(5) 0.0590(11) Uani 0.4277(9) 1 d D . P A 2
C32D C 0.4908(4) 0.7171(4) 0.3552(3) 0.0364(7) Uani 0.4277(9) 1 d D . P A 2
C31D C 0.4091(4) 0.6498(4) 0.3268(4) 0.0354(6) Uani 0.4277(9) 1 d D . P A 2
H31D H 0.401229 0.629343 0.364708 0.043 Uiso 0.4277(9) 1 calc R U P A 2
C30D C 0.3389(4) 0.6116(4) 0.2448(3) 0.0373(7) Uani 0.4277(9) 1 d D . P A 2
C35D C 0.3525(6) 0.6421(9) 0.1901(5) 0.0437(11) Uani 0.4277(9) 1 d D . P A 2
H35D H 0.305728 0.615555 0.133294 0.052 Uiso 0.4277(9) 1 calc R U P A 2
C34D C 0.4319(10) 0.7099(15) 0.2157(8) 0.0422(12) Uani 0.4277(9) 1 d D . P A 2
C33D C 0.5015(6) 0.7466(7) 0.2976(5) 0.0409(10) Uani 0.4277(9) 1 d D . P A 2
H33D H 0.556911 0.792086 0.315422 0.049 Uiso 0.4277(9) 1 calc R U P A 2
C36D C 0.4437(15) 0.7470(15) 0.1557(11) 0.0533(15) Uani 0.4277(9) 1 d D . P A 2
C37D C 0.3701(13) 0.7964(11) 0.1396(9) 0.075(2) Uani 0.4277(9) 1 d D . P A 2
H37D H 0.363444 0.810213 0.092675 0.112 Uiso 0.4277(9) 1 d R U P A 2
H37E H 0.381995 0.852841 0.189016 0.112 Uiso 0.4277(9) 1 d R U P A 2
H37F H 0.312983 0.750807 0.123219 0.112 Uiso 0.4277(9) 1 d R U P A 2
C38D C 0.4205(19) 0.6634(17) 0.0727(17) 0.076(3) Uani 0.4277(9) 1 d D . P A 2
H38D H 0.429651 0.676129 0.029736 0.114 Uiso 0.4277(9) 1 d R U P A 2
H38E H 0.357225 0.623062 0.048015 0.114 Uiso 0.4277(9) 1 d R U P A 2
H38F H 0.464558 0.633057 0.093396 0.114 Uiso 0.4277(9) 1 d R U P A 2
C39D C 0.5389(19) 0.815(2) 0.189(2) 0.072(2) Uani 0.4277(9) 1 d D . P A 2
H39D H 0.538056 0.832793 0.145530 0.108 Uiso 0.4277(9) 1 d R U P A 2
H39E H 0.589218 0.788456 0.203696 0.108 Uiso 0.4277(9) 1 d R U P A 2
H39F H 0.548583 0.868798 0.239232 0.108 Uiso 0.4277(9) 1 d R U P A 2
C27D C 0.2382(3) 0.5002(3) 0.2621(3) 0.0394(6) Uani 0.4277(9) 1 d D . P A 2
H27D H 0.286148 0.526936 0.318406 0.047 Uiso 0.4277(9) 1 calc R U P A 2
C28D C 0.2535(4) 0.5382(4) 0.2153(4) 0.0409(7) Uani 0.4277(9) 1 d D . P A 2
C29D C 0.179(2) 0.514(3) 0.1327(14) 0.055(3) Uani 0.4277(9) 1 d D . P A 2
N3D N 0.1310(7) 0.4918(10) 0.0633(7) 0.0940(17) Uani 0.4277(9) 1 d D . P A 2
C19D C 0.1617(3) 0.4255(4) 0.2425(4) 0.0389(7) Uani 0.4277(9) 1 d D . P A 2
C18D C 0.1663(3) 0.4091(4) 0.3095(3) 0.0370(6) Uani 0.4277(9) 1 d D . P A 2
H18D H 0.217371 0.446971 0.363637 0.044 Uiso 0.4277(9) 1 calc R U P A 2
C17D C 0.0988(3) 0.3391(3) 0.3007(3) 0.0362(6) Uani 0.4277(9) 1 d D . P A 2
C22D C 0.0243(6) 0.2845(8) 0.2210(5) 0.0450(10) Uani 0.4277(9) 1 d D . P A 2
H22D H -0.023310 0.237702 0.213596 0.054 Uiso 0.4277(9) 1 calc R U P A 2
C21D C 0.0189(12) 0.2979(13) 0.1522(7) 0.0477(12) Uani 0.4277(9) 1 d D . P A 2
C20D C 0.0866(6) 0.3685(7) 0.1635(4) 0.0464(10) Uani 0.4277(9) 1 d D . P A 2
H20D H 0.081651 0.378184 0.116483 0.056 Uiso 0.4277(9) 1 calc R U P A 2
C23D C -0.0592(11) 0.2328(12) 0.0616(9) 0.0652(13) Uani 0.4277(9) 1 d D . P A 2
C24D C -0.1451(13) 0.2059(16) 0.0752(15) 0.096(3) Uani 0.4277(9) 1 d D . P A 2
H24D H -0.201719 0.183456 0.022263 0.144 Uiso 0.4277(9) 1 calc R U P A 2
H24E H -0.146395 0.259953 0.118938 0.144 Uiso 0.4277(9) 1 calc R U P A 2
H24F H -0.141003 0.157427 0.092946 0.144 Uiso 0.4277(9) 1 calc R U P A 2
C25D C -0.0336(13) 0.1404(13) 0.0286(15) 0.096(3) Uani 0.4277(9) 1 d D . P A 2
H25D H -0.080420 0.098365 -0.029488 0.144 Uiso 0.4277(9) 1 calc R U P A 2
H25E H -0.031742 0.111145 0.064909 0.144 Uiso 0.4277(9) 1 calc R U P A 2
H25F H 0.027108 0.155068 0.029970 0.144 Uiso 0.4277(9) 1 calc R U P A 2
C26D C -0.088(3) 0.258(3) -0.013(2) 0.072(2) Uani 0.4277(9) 1 d D . P A 2
H26D H -0.141166 0.208304 -0.062944 0.108 Uiso 0.4277(9) 1 calc R U P A 2
H26E H -0.036201 0.268220 -0.025785 0.108 Uiso 0.4277(9) 1 calc R U P A 2
H26F H -0.105217 0.314939 0.003264 0.108 Uiso 0.4277(9) 1 calc R U P A 2
C14D C 0.1880(3) 0.3434(3) 0.4396(3) 0.0363(5) Uani 0.4277(9) 1 d D . P A 2
H14D H 0.240593 0.370816 0.436737 0.044 Uiso 0.4277(9) 1 calc R U P A 2
C15D C 0.1067(4) 0.3210(5) 0.3720(4) 0.0345(7) Uani 0.4277(9) 1 d D . P A 2
C16D C 0.0225(8) 0.270(2) 0.365(2) 0.040(2) Uani 0.4277(9) 1 d D . P A 2
N2D N -0.0480(5) 0.2431(8) 0.3609(5) 0.0726(12) Uani 0.4277(9) 1 d D . P A 2
C6D C 0.2097(4) 0.3334(3) 0.5159(3) 0.0314(6) Uani 0.4277(9) 1 d D . P A 2
C5D C 0.2947(3) 0.3909(3) 0.5844(3) 0.0338(6) Uani 0.4277(9) 1 d D . P A 2
H5D H 0.334908 0.430839 0.577419 0.041 Uiso 0.4277(9) 1 calc R U P A 2
C4D C 0.3230(3) 0.3920(3) 0.6628(3) 0.0354(6) Uani 0.4277(9) 1 d D . P A 2
C9D C 0.2658(5) 0.3307(5) 0.6719(4) 0.0394(9) Uani 0.4277(9) 1 d D . P A 2
H9D H 0.284015 0.330497 0.724962 0.047 Uiso 0.4277(9) 1 calc R U P A 2
C8D C 0.1815(9) 0.2694(11) 0.6033(7) 0.0340(10) Uani 0.4277(9) 1 d D . P A 2
C7D C 0.1541(4) 0.2714(6) 0.5269(5) 0.0349(9) Uani 0.4277(9) 1 d D . P A 2
H7D H 0.096436 0.229978 0.480685 0.042 Uiso 0.4277(9) 1 calc R U P A 2
C10D C 0.1164(11) 0.1995(11) 0.6111(11) 0.0386(7) Uani 0.4277(9) 1 d D . P A 2
C11D C 0.0197(16) 0.140(2) 0.5426(17) 0.060(2) Uani 0.4277(9) 1 d D . P A 2
H11D H -0.009650 0.104216 0.562323 0.090 Uiso 0.4277(9) 1 calc R U P A 2
H11E H 0.022679 0.099008 0.492039 0.090 Uiso 0.4277(9) 1 calc R U P A 2
H11F H -0.016641 0.179936 0.529018 0.090 Uiso 0.4277(9) 1 calc R U P A 2
C12D C 0.1094(13) 0.2620(18) 0.6885(12) 0.0508(18) Uani 0.4277(9) 1 d D . P A 2
H12D H 0.075282 0.224784 0.704439 0.076 Uiso 0.4277(9) 1 calc R U P A 2
H12E H 0.076727 0.304288 0.675824 0.076 Uiso 0.4277(9) 1 calc R U P A 2
H12F H 0.171663 0.297417 0.735198 0.076 Uiso 0.4277(9) 1 calc R U P A 2
C13D C 0.1710(14) 0.1389(13) 0.6332(9) 0.056(2) Uani 0.4277(9) 1 d D . P A 2
H13D H 0.138450 0.100457 0.649325 0.085 Uiso 0.4277(9) 1 calc R U P A 2
H13E H 0.232240 0.177110 0.680486 0.085 Uiso 0.4277(9) 1 calc R U P A 2
H13F H 0.177835 0.099437 0.584225 0.085 Uiso 0.4277(9) 1 calc R U P A 2
N6 N 0.26205(14) 0.80639(13) 0.53858(14) 0.0491(4) Uani 1 1 d . . . . .
C66 C 0.23873(18) 0.87484(16) 0.60047(18) 0.0545(6) Uani 1 1 d D . . . .
H66A H 0.265877 0.936968 0.608709 0.065 Uiso 1 1 calc R U . . .
H66B H 0.170700 0.861150 0.574668 0.065 Uiso 1 1 calc R U . . .
C67 C 0.2708(2) 0.8775(2) 0.68587(18) 0.0630(7) Uani 1 1 d D . . . .
H67A H 0.338689 0.890456 0.712632 0.076 Uiso 1 1 calc R U . . .
H67B H 0.241623 0.816924 0.679368 0.076 Uiso 1 1 calc R U . . .
C68 C 0.2450(2) 0.9520(2) 0.7422(2) 0.0800(9) Uani 1 1 d D . . . .
H68A H 0.277309 1.012765 0.751120 0.096 Uiso 1 1 calc R U . . .
H68B H 0.177640 0.941152 0.713180 0.096 Uiso 1 1 calc R U . . .
C69 C 0.2702(4) 0.9533(4) 0.8263(3) 0.1179(16) Uani 1 1 d D . . . .
H69A H 0.255830 1.004136 0.861392 0.177 Uiso 1 1 calc R U . . .
H69B H 0.336444 0.961644 0.854383 0.177 Uiso 1 1 calc R U . . .
H69C H 0.234652 0.894949 0.818053 0.177 Uiso 1 1 calc R U . . .
C70 C 0.21829(18) 0.70797(15) 0.51875(17) 0.0510(5) Uani 1 1 d D . . . .
H70A H 0.240013 0.666589 0.482050 0.061 Uiso 1 1 calc R U . . .
H70B H 0.241421 0.703323 0.572225 0.061 Uiso 1 1 calc R U . . .
C71 C 0.11421(19) 0.67328(17) 0.4764(2) 0.0591(6) Uani 1 1 d D . . . .
H71A H 0.089305 0.680010 0.424050 0.071 Uiso 1 1 calc R U . . .
H71B H 0.090947 0.709928 0.514415 0.071 Uiso 1 1 calc R U . . .
C72 C 0.0818(2) 0.57207(18) 0.4554(2) 0.0699(8) Uani 1 1 d D . . . .
H72A H 0.108234 0.536630 0.419937 0.084 Uiso 1 1 calc R U . . .
H72B H 0.105393 0.566376 0.508303 0.084 Uiso 1 1 calc R U . . .
C73 C -0.0224(3) 0.5313(2) 0.4092(3) 0.0893(11) Uani 1 1 d D . . . .
H73A H -0.040107 0.469096 0.403303 0.134 Uiso 1 1 calc R U . . .
H73B H -0.045448 0.528555 0.353131 0.134 Uiso 1 1 calc R U . . .
H73C H -0.049339 0.569826 0.441295 0.134 Uiso 1 1 calc R U . . .
C74 C 0.2262(2) 0.8190(2) 0.45963(19) 0.0636(7) Uani 1 1 d D . . . .
H74A H 0.254538 0.883981 0.475350 0.076 Uiso 1 1 calc R U . . .
H74B H 0.158592 0.807263 0.437748 0.076 Uiso 1 1 calc R U . . .
C75 C 0.2445(3) 0.7581(3) 0.3890(2) 0.0975(12) Uani 1 1 d D . . . .
H75C H 0.212107 0.691945 0.365688 0.117 Uiso 0.450(5) 1 calc R U P B 2
H75D H 0.311337 0.768431 0.405789 0.117 Uiso 0.450(5) 1 calc R U P B 2
H75A H 0.311641 0.766193 0.413433 0.117 Uiso 0.550(5) 1 calc R U P B 1
H75B H 0.212381 0.693554 0.371677 0.117 Uiso 0.550(5) 1 calc R U P B 1
C76 C 0.2191(6) 0.7687(5) 0.3116(4) 0.0894(16) Uani 0.550(5) 1 d D . P B 1
H76A H 0.157855 0.778551 0.293172 0.107 Uiso 0.550(5) 1 calc R U P B 1
H76B H 0.216274 0.713104 0.265460 0.107 Uiso 0.550(5) 1 calc R U P B 1
C77 C 0.2951(7) 0.8535(6) 0.3338(6) 0.118(2) Uani 0.550(5) 1 d D . P B 1
H77A H 0.352807 0.838599 0.341811 0.178 Uiso 0.550(5) 1 calc R U P B 1
H77B H 0.304992 0.905087 0.385968 0.178 Uiso 0.550(5) 1 calc R U P B 1
H77C H 0.275677 0.870479 0.287765 0.178 Uiso 0.550(5) 1 calc R U P B 1
C76D C 0.1969(8) 0.8013(7) 0.3247(5) 0.0894(16) Uani 0.450(5) 1 d D . P B 2
H76C H 0.129209 0.784520 0.304882 0.107 Uiso 0.450(5) 1 calc R U P B 2
H76D H 0.223160 0.869205 0.353976 0.107 Uiso 0.450(5) 1 calc R U P B 2
C77D C 0.2180(10) 0.7612(8) 0.2514(7) 0.118(2) Uani 0.450(5) 1 d D . P B 2
H77D H 0.284481 0.769791 0.272575 0.178 Uiso 0.450(5) 1 calc R U P B 2
H77E H 0.199697 0.792244 0.216130 0.178 Uiso 0.450(5) 1 calc R U P B 2
H77F H 0.183578 0.695330 0.217824 0.178 Uiso 0.450(5) 1 calc R U P B 2
C78 C 0.36595(18) 0.82226(18) 0.57527(19) 0.0566(6) Uani 1 1 d D . . . .
H78A H 0.386387 0.814655 0.627273 0.068 Uiso 1 1 calc R U . . .
H78B H 0.377925 0.773890 0.534348 0.068 Uiso 1 1 calc R U . . .
C79 C 0.4246(2) 0.9151(2) 0.5965(2) 0.0729(8) Uani 1 1 d D . . . .
H79C H 0.407138 0.922318 0.544424 0.087 Uiso 0.506(5) 1 calc R U P C 2
H79D H 0.412237 0.964247 0.636402 0.087 Uiso 0.506(5) 1 calc R U P C 2
H79A H 0.401794 0.926683 0.546680 0.087 Uiso 0.494(5) 1 calc R U P C 1
H79B H 0.420465 0.964221 0.643108 0.087 Uiso 0.494(5) 1 calc R U P C 1
C80 C 0.5239(7) 0.9158(15) 0.6225(15) 0.099(2) Uani 0.494(5) 1 d D . P C 1
H80A H 0.526116 0.862889 0.577458 0.118 Uiso 0.494(5) 1 calc R U P C 1
H80B H 0.546863 0.907913 0.674347 0.118 Uiso 0.494(5) 1 calc R U P C 1
C81 C 0.5875(5) 1.0037(6) 0.6389(7) 0.120(4) Uani 0.494(5) 1 d D . P C 1
H81A H 0.650445 0.999871 0.654683 0.180 Uiso 0.494(5) 1 calc R U P C 1
H81B H 0.587542 1.056285 0.684987 0.180 Uiso 0.494(5) 1 calc R U P C 1
H81C H 0.565558 1.011793 0.587725 0.180 Uiso 0.494(5) 1 calc R U P C 1
C80D C 0.5267(7) 0.9255(15) 0.6354(13) 0.099(2) Uani 0.506(5) 1 d D . P C 2
H80C H 0.538388 0.876267 0.595027 0.118 Uiso 0.506(5) 1 calc R U P C 2
H80D H 0.561874 0.985205 0.644558 0.118 Uiso 0.506(5) 1 calc R U P C 2
C81D C 0.5622(7) 0.9213(7) 0.7176(6) 0.113(3) Uani 0.506(5) 1 d D . P C 2
H81D H 0.629571 0.949531 0.748483 0.170 Uiso 0.506(5) 1 calc R U P C 2
H81E H 0.546441 0.856910 0.706696 0.170 Uiso 0.506(5) 1 calc R U P C 2
H81F H 0.533916 0.954598 0.751287 0.170 Uiso 0.506(5) 1 calc R U P C 2
P1 P 0.41268(3) 0.57906(3) 0.51895(3) 0.03720(15) Uani 1 1 d . . . . .
O1 O 0.38066(10) 0.47126(10) 0.47454(12) 0.0518(4) Uani 1 1 d . . . . .
H1O H 0.424955 0.452946 0.470594 0.078 Uiso 1 1 calc R U . . .
O2 O 0.36169(13) 0.61373(12) 0.46013(10) 0.0535(4) Uani 1 1 d . . . . .
O3 O 0.51630(11) 0.61550(11) 0.56281(12) 0.0587(5) Uani 1 1 d . . . . .
C82 C 0.37222(16) 0.60386(15) 0.59822(15) 0.0449(5) Uani 1 1 d . . . . .
H82 H 0.310576 0.570407 0.580878 0.054 Uiso 1 1 calc R U . . .
C83 C 0.42129(18) 0.66412(17) 0.67727(16) 0.0512(5) Uani 1 1 d . . . . .
H83 H 0.483122 0.696346 0.693948 0.061 Uiso 1 1 calc R U . . .
C84 C 0.3905(2) 0.6876(2) 0.74388(17) 0.0598(6) Uani 1 1 d . . . . .
C85 C 0.2995(3) 0.6530(3) 0.7271(2) 0.0842(10) Uani 1 1 d . . . . .
H85 H 0.254099 0.612992 0.670648 0.101 Uiso 1 1 calc R U . . .
C86 C 0.2742(3) 0.6762(4) 0.7916(3) 0.1047(14) Uani 1 1 d . . . . .
H86 H 0.211520 0.653716 0.779356 0.126 Uiso 1 1 calc R U . . .
C87 C 0.3402(3) 0.7316(4) 0.8733(2) 0.1021(13) Uani 1 1 d . . . . .
H87 H 0.323226 0.746921 0.917688 0.123 Uiso 1 1 calc R U . . .
C88 C 0.4295(3) 0.7649(3) 0.8913(2) 0.0979(12) Uani 1 1 d . . . . .
H88 H 0.474813 0.803472 0.948164 0.118 Uiso 1 1 calc R U . . .
C89 C 0.4547(3) 0.7425(3) 0.8264(2) 0.0782(9) Uani 1 1 d . . . . .
H89 H 0.517512 0.765785 0.839533 0.094 Uiso 1 1 calc R U . . .
N7 N 0.5229(9) 0.9695(9) 0.8146(7) 0.170(3) Uiso 0.494(5) 1 d D U P C 1
C90 C 0.5602(12) 0.9868(11) 0.8817(7) 0.166(2) Uiso 0.494(5) 1 d D U P C 1
C91 C 0.6123(12) 0.9991(13) 0.9691(7) 0.166(2) Uiso 0.494(5) 1 d D U P C 1
H91A H 0.673875 1.043846 0.996468 0.249 Uiso 0.494(5) 1 calc R U P C 1
H91B H 0.618478 0.940067 0.966893 0.249 Uiso 0.494(5) 1 calc R U P C 1
H91C H 0.578744 1.021622 1.001498 0.249 Uiso 0.494(5) 1 calc R U P C 1
N7D N 0.6626(8) 0.9699(9) 0.9451(8) 0.166(2) Uiso 0.506(5) 1 d D U P C 2
C90D C 0.6038(9) 0.9973(12) 0.9363(11) 0.166(2) Uiso 0.506(5) 1 d D U P C 2
C91D C 0.5237(8) 1.0329(10) 0.9293(10) 0.163(2) Uiso 0.506(5) 1 d D U P C 2
H91D H 0.492877 1.029443 0.873241 0.244 Uiso 0.506(5) 1 calc R U P C 2
H91E H 0.545567 1.097025 0.972543 0.244 Uiso 0.506(5) 1 calc R U P C 2
H91F H 0.479823 0.995643 0.937636 0.244 Uiso 0.506(5) 1 calc R U P C 2
N8 N -0.0129(5) 0.4225(6) 0.7742(5) 0.1222(14) Uiso 0.612(5) 1 d D U P D 1
C92 C 0.0603(5) 0.4650(6) 0.8139(5) 0.1222(14) Uiso 0.612(5) 1 d D U P D 1
C93 C 0.1603(5) 0.5118(6) 0.8747(5) 0.1136(18) Uiso 0.612(5) 1 d D U P D 1
H93A H 0.197479 0.497926 0.844458 0.170 Uiso 0.612(5) 1 calc R U P D 1
H93B H 0.177256 0.489683 0.917414 0.170 Uiso 0.612(5) 1 calc R U P D 1
H93C H 0.171999 0.578364 0.902382 0.170 Uiso 0.612(5) 1 calc R U P D 1
N8D N -0.0386(9) 0.4164(9) 0.7299(9) 0.1222(14) Uiso 0.388(5) 1 d . U P D 2
C92D C -0.0216(11) 0.3904(12) 0.7886(11) 0.1222(14) Uiso 0.388(5) 1 d . U P D 2
C93D C 0.0068(11) 0.4009(11) 0.8682(10) 0.1263(19) Uiso 0.388(5) 1 d . U P D 2
H93D H 0.052400 0.461850 0.908435 0.189 Uiso 0.388(5) 1 calc R U P D 2
H93E H 0.035019 0.353442 0.873890 0.189 Uiso 0.388(5) 1 calc R U P D 2
H93F H -0.046412 0.394968 0.879951 0.189 Uiso 0.388(5) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C4 129.7(3) . . ?
C2 C1 H1 115.1 . . ?
C4 C1 H1 115.1 . . ?
C1 C2 C3 122.0(6) . . ?
C1 C2 C58 125.5(4) . . ?
C3 C2 C58 110.6(6) . . ?
N1 C3 C2 171.5(10) . . ?
C5 C4 C9 118.9(3) . . ?
C5 C4 C1 117.0(3) . . ?
C9 C4 C1 124.1(4) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 117.7(3) . . ?
C5 C6 C15 120.0(3) . . ?
C7 C6 C15 122.3(3) . . ?
C8 C7 C6 122.4(4) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C9 C8 C7 118.1(5) . . ?
C9 C8 C10 116.8(7) . . ?
C7 C8 C10 124.9(7) . . ?
C8 C9 C4 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C11 C10 C13 109.9(11) . . ?
C11 C10 C8 103.6(14) . . ?
C13 C10 C8 116.2(11) . . ?
C11 C10 C12 106.8(10) . . ?
C13 C10 C12 108.6(9) . . ?
C8 C10 C12 111.2(12) . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C17 131.2(3) . . ?
C15 C14 H14 114.4 . . ?
C17 C14 H14 114.4 . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 C6 123.5(4) . . ?
C16 C15 C6 114.8(7) . . ?
N2 C16 C15 172.9(17) . . ?
C18 C17 C22 118.8(4) . . ?
C18 C17 C14 116.6(3) . . ?
C22 C17 C14 124.4(4) . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 117.3(4) . . ?
C18 C19 C28 121.2(3) . . ?
C20 C19 C28 121.4(4) . . ?
C19 C20 C21 123.0(4) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 118.4(6) . . ?
C22 C21 C23 118.7(7) . . ?
C20 C21 C23 122.9(7) . . ?
C21 C22 C17 120.5(5) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C26 111.1(11) . . ?
C24 C23 C25 108.3(10) . . ?
C26 C23 C25 108.3(13) . . ?
C24 C23 C21 112.5(12) . . ?
C26 C23 C21 105.0(15) . . ?
C25 C23 C21 111.6(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C30 132.5(4) . . ?
C28 C27 H27 113.8 . . ?
C30 C27 H27 113.8 . . ?
C27 C28 C29 120.6(10) . . ?
C27 C28 C19 123.9(4) . . ?
C29 C28 C19 115.3(10) . . ?
N3 C29 C28 170(3) . . ?
C31 C30 C35 117.6(4) . . ?
C31 C30 C27 116.6(3) . . ?
C35 C30 C27 125.7(4) . . ?
C30 C31 C32 122.0(3) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 118.4(4) . . ?
C31 C32 C41 121.7(3) . . ?
C33 C32 C41 119.9(4) . . ?
C34 C33 C32 121.5(5) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 118.4(6) . . ?
C33 C34 C36 123.9(8) . . ?
C35 C34 C36 117.7(8) . . ?
C34 C35 C30 122.1(5) . . ?
C34 C35 H35 119.0 . . ?
C30 C35 H35 119.0 . . ?
C39 C36 C37 108.0(11) . . ?
C39 C36 C38 108.5(11) . . ?
C37 C36 C38 108.6(9) . . ?
C39 C36 C34 109.1(16) . . ?
C37 C36 C34 111.9(12) . . ?
C38 C36 C34 110.7(14) . . ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 106.1 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 113.7 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 103.2 . . ?
C36 C38 H38B 110.4 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 114.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.8 . . ?
C36 C39 H39B 107.4 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 111.2 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C43 130.8(3) . . ?
C41 C40 H40 114.6 . . ?
C43 C40 H40 114.6 . . ?
C40 C41 C42 119.4(6) . . ?
C40 C41 C32 124.0(3) . . ?
C42 C41 C32 116.4(6) . . ?
N4 C42 C41 168.5(9) . . ?
C44 C43 C48 117.8(3) . . ?
C44 C43 C40 115.1(3) . . ?
C48 C43 C40 127.1(4) . . ?
C45 C44 C43 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 119.2(3) . . ?
C46 C45 C54 121.5(3) . . ?
C44 C45 C54 119.3(3) . . ?
C45 C46 C47 121.4(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 118.3(6) . . ?
C48 C47 C49 121.2(6) . . ?
C46 C47 C49 120.4(6) . . ?
C47 C48 C43 121.9(5) . . ?
C47 C48 H48 119.0 . . ?
C43 C48 H48 119.0 . . ?
C52 C49 C50 111.5(8) . . ?
C52 C49 C47 106.4(11) . . ?
C50 C49 C47 115.6(8) . . ?
C52 C49 C51 108.2(8) . . ?
C50 C49 C51 105.6(7) . . ?
C47 C49 C51 109.4(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C56 130.2(4) . . ?
C54 C53 H53 114.9 . . ?
C56 C53 H53 114.9 . . ?
C53 C54 C55 122.5(6) . . ?
C53 C54 C45 123.7(4) . . ?
C55 C54 C45 113.5(6) . . ?
N5 C55 C54 175.1(11) . . ?
C57 C56 C61 118.8(3) . . ?
C57 C56 C53 117.6(3) . . ?
C61 C56 C53 123.6(4) . . ?
C56 C57 C58 121.0(3) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C59 C58 C57 118.4(3) . . ?
C59 C58 C2 120.6(4) . . ?
C57 C58 C2 120.9(3) . . ?
C60 C59 C58 122.3(5) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C59 C60 C61 117.8(6) . . ?
C59 C60 C62 124.8(7) . . ?
C61 C60 C62 117.1(6) . . ?
C60 C61 C56 121.5(5) . . ?
C60 C61 H61 119.3 . . ?
C56 C61 H61 119.3 . . ?
C64 C62 C60 113.7(10) . . ?
C64 C62 C63 106.9(6) . . ?
C60 C62 C63 105.6(6) . . ?
C64 C62 C65 110.9(6) . . ?
C60 C62 C65 112.1(10) . . ?
C63 C62 C65 107.1(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 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2D C1D C58D 130.1(5) . . ?
C2D C1D H1D 114.9 . . ?
C58D C1D H1D 114.9 . . ?
C1D C2D C3D 123.3(8) . . ?
C1D C2D C4D 124.2(5) . . ?
C3D C2D C4D 112.3(8) . . ?
N1D C3D C2D 161.5(13) . . ?
C57D C58D C59D 118.2(5) . . ?
C57D C58D C1D 117.7(5) . . ?
C59D C58D C1D 124.0(5) . . ?
C58D C57D C56D 122.2(4) . . ?
C58D C57D H57D 118.9 . . ?
C56D C57D H57D 118.9 . . ?
C57D C56D C61D 117.3(5) . . ?
C57D C56D C54D 122.3(5) . . ?
C61D C56D C54D 120.3(5) . . ?
C56D C61D C60D 122.2(7) . . ?
C56D C61D H61D 118.9 . . ?
C60D C61D H61D 118.9 . . ?
C59D C60D C61D 118.2(8) . . ?
C59D C60D C62D 117.4(9) . . ?
C61D C60D C62D 124.3(9) . . ?
C60D C59D C58D 121.6(7) . . ?
C60D C59D H59D 119.2 . . ?
C58D C59D H59D 119.2 . . ?
C64D C62D C65D 112.8(9) . . ?
C64D C62D C63D 110.8(8) . . ?
C65D C62D C63D 108.1(8) . . ?
C64D C62D C60D 106.4(14) . . ?
C65D C62D C60D 102.9(10) . . ?
C63D C62D C60D 115.7(12) . . ?
C62D C63D H63D 109.5 . . ?
C62D C63D H63E 109.5 . . ?
H63D C63D H63E 109.5 . . ?
C62D C63D H63F 109.5 . . ?
H63D C63D H63F 109.5 . . ?
H63E C63D H63F 109.5 . . ?
C62D C64D H64D 109.5 . . ?
C62D C64D H64E 109.5 . . ?
H64D C64D H64E 109.5 . . ?
C62D C64D H64F 109.5 . . ?
H64D C64D H64F 109.5 . . ?
H64E C64D H64F 109.5 . . ?
C62D C65D H65D 109.5 . . ?
C62D C65D H65E 109.5 . . ?
H65D C65D H65E 109.5 . . ?
C62D C65D H65F 109.5 . . ?
H65D C65D H65F 109.5 . . ?
H65E C65D H65F 109.5 . . ?
C54D C53D C45D 130.8(5) . . ?
C54D C53D H53D 114.6 . . ?
C45D C53D H53D 114.6 . . ?
C53D C54D C55D 123.8(8) . . ?
C53D C54D C56D 124.3(5) . . ?
C55D C54D C56D 111.7(8) . . ?
N5D C55D C54D 171.8(15) . . ?
C44D C45D C46D 117.7(5) . . ?
C44D C45D C53D 117.0(4) . . ?
C46D C45D C53D 125.4(5) . . ?
C43D C44D C45D 122.8(4) . . ?
C43D C44D H44D 118.6 . . ?
C45D C44D H44D 118.6 . . ?
C44D C43D C48D 117.8(5) . . ?
C44D C43D C41D 120.9(4) . . ?
C48D C43D C41D 121.3(5) . . ?
C43D C48D C47D 122.4(6) . . ?
C43D C48D H48D 118.8 . . ?
C47D C48D H48D 118.8 . . ?
C46D C47D C48D 118.7(8) . . ?
C46D C47D C49D 120.1(9) . . ?
C48D C47D C49D 121.1(9) . . ?
C47D C46D C45D 120.5(7) . . ?
C47D C46D H46D 119.7 . . ?
C45D C46D H46D 119.7 . . ?
C52D C49D C51D 109.7(11) . . ?
C52D C49D C50D 110.4(11) . . ?
C51D C49D C50D 110.0(10) . . ?
C52D C49D C47D 109.9(15) . . ?
C51D C49D C47D 112.1(13) . . ?
C50D C49D C47D 104.6(10) . . ?
C49D C50D H50D 109.5 . . ?
C49D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
C49D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
C49D C51D H51D 109.5 . . ?
C49D C51D H51E 109.5 . . ?
H51D C51D H51E 109.5 . . ?
C49D C51D H51F 109.5 . . ?
H51D C51D H51F 109.5 . . ?
H51E C51D H51F 109.5 . . ?
C49D C52D H52D 109.5 . . ?
C49D C52D H52E 109.5 . . ?
H52D C52D H52E 109.5 . . ?
C49D C52D H52F 109.5 . . ?
H52D C52D H52F 109.5 . . ?
H52E C52D H52F 109.5 . . ?
C41D C40D C32D 131.6(4) . . ?
C41D C40D H40D 114.2 . . ?
C32D C40D H40D 114.2 . . ?
C40D C41D C42D 119.1(9) . . ?
C40D C41D C43D 124.5(5) . . ?
C42D C41D C43D 115.9(9) . . ?
N4D C42D C41D 165.8(15) . . ?
C31D C32D C33D 118.1(5) . . ?
C31D C32D C40D 116.7(5) . . ?
C33D C32D C40D 125.0(6) . . ?
C30D C31D C32D 122.1(4) . . ?
C30D C31D H31D 118.9 . . ?
C32D C31D H31D 118.9 . . ?
C31D C30D C35D 117.9(5) . . ?
C31D C30D C28D 121.1(5) . . ?
C35D C30D C28D 121.0(5) . . ?
C34D C35D C30D 122.2(7) . . ?
C34D C35D H35D 118.9 . . ?
C30D C35D H35D 118.9 . . ?
C35D C34D C33D 119.0(8) . . ?
C35D C34D C36D 121.6(11) . . ?
C33D C34D C36D 119.4(11) . . ?
C34D C33D C32D 120.7(7) . . ?
C34D C33D H33D 119.7 . . ?
C32D C33D H33D 119.7 . . ?
C38D C36D C39D 110.1(15) . . ?
C38D C36D C37D 109.3(12) . . ?
C39D C36D C37D 108.7(15) . . ?
C38D C36D C34D 107.2(18) . . ?
C39D C36D C34D 116(2) . . ?
C37D C36D C34D 105.2(16) . . ?
C36D C37D H37D 110.4 . . ?
C36D C37D H37E 114.3 . . ?
H37D C37D H37E 109.5 . . ?
C36D C37D H37F 103.6 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
C36D C38D H38D 116.7 . . ?
C36D C38D H38E 110.6 . . ?
H38D C38D H38E 109.5 . . ?
C36D C38D H38F 100.7 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
C36D C39D H39D 108.7 . . ?
C36D C39D H39E 112.6 . . ?
H39D C39D H39E 109.5 . . ?
C36D C39D H39F 107.1 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C28D C27D C19D 131.9(5) . . ?
C28D C27D H27D 114.0 . . ?
C19D C27D H27D 114.0 . . ?
C27D C28D C29D 119.2(13) . . ?
C27D C28D C30D 124.6(5) . . ?
C29D C28D C30D 115.9(14) . . ?
N3D C29D C28D 169(4) . . ?
C18D C19D C20D 117.6(5) . . ?
C18D C19D C27D 115.8(5) . . ?
C20D C19D C27D 126.6(6) . . ?
C19D C18D C17D 122.7(4) . . ?
C19D C18D H18D 118.6 . . ?
C17D C18D H18D 118.6 . . ?
C22D C17D C18D 117.9(5) . . ?
C22D C17D C15D 120.3(5) . . ?
C18D C17D C15D 121.8(5) . . ?
C21D C22D C17D 120.7(7) . . ?
C21D C22D H22D 119.6 . . ?
C17D C22D H22D 119.6 . . ?
C20D C21D C22D 119.8(8) . . ?
C20D C21D C23D 118.7(10) . . ?
C22D C21D C23D 121.5(10) . . ?
C21D C20D C19D 121.3(7) . . ?
C21D C20D H20D 119.3 . . ?
C19D C20D H20D 119.3 . . ?
C21D C23D C24D 103.9(14) . . ?
C21D C23D C26D 124(2) . . ?
C24D C23D C26D 109.6(15) . . ?
C21D C23D C25D 107.1(16) . . ?
C24D C23D C25D 105.5(12) . . ?
C26D C23D C25D 105.3(15) . . ?
C23D C24D H24D 109.5 . . ?
C23D C24D H24E 109.5 . . ?
H24D C24D H24E 109.5 . . ?
C23D C24D H24F 109.5 . . ?
H24D C24D H24F 109.5 . . ?
H24E C24D H24F 109.5 . . ?
C23D C25D H25D 109.5 . . ?
C23D C25D H25E 109.5 . . ?
H25D C25D H25E 109.5 . . ?
C23D C25D H25F 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C23D C26D H26D 109.5 . . ?
C23D C26D H26E 109.5 . . ?
H26D C26D H26E 109.5 . . ?
C23D C26D H26F 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C15D C14D C6D 131.9(4) . . ?
C15D C14D H14D 114.1 . . ?
C6D C14D H14D 114.1 . . ?
C14D C15D C16D 118.9(10) . . ?
C14D C15D C17D 123.7(5) . . ?
C16D C15D C17D 117.2(11) . . ?
N2D C16D C15D 168(3) . . ?
C5D C6D C7D 117.4(4) . . ?
C5D C6D C14D 115.9(4) . . ?
C7D C6D C14D 126.7(5) . . ?
C6D C5D C4D 122.3(4) . . ?
C6D C5D H5D 118.8 . . ?
C4D C5D H5D 118.8 . . ?
C9D C4D C5D 118.8(5) . . ?
C9D C4D C2D 120.0(5) . . ?
C5D C4D C2D 121.3(4) . . ?
C4D C9D C8D 120.3(6) . . ?
C4D C9D H9D 119.9 . . ?
C8D C9D H9D 119.9 . . ?
C7D C8D C9D 119.7(7) . . ?
C7D C8D C10D 118.6(9) . . ?
C9D C8D C10D 121.6(9) . . ?
C8D C7D C6D 121.4(6) . . ?
C8D C7D H7D 119.3 . . ?
C6D C7D H7D 119.3 . . ?
C13D C10D C11D 109.2(15) . . ?
C13D C10D C12D 108.6(13) . . ?
C11D C10D C12D 108.1(14) . . ?
C13D C10D C8D 105.2(15) . . ?
C11D C10D C8D 124(2) . . ?
C12D C10D C8D 101.2(16) . . ?
C10D C11D H11D 109.5 . . ?
C10D C11D H11E 109.5 . . ?
H11D C11D H11E 109.5 . . ?
C10D C11D H11F 109.5 . . ?
H11D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C10D C12D H12D 109.5 . . ?
C10D C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
C10D C12D H12F 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
C10D C13D H13D 109.5 . . ?
C10D C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
C10D C13D H13F 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
C66 N6 C74 106.56(19) . . ?
C66 N6 C78 110.9(2) . . ?
C74 N6 C78 111.3(2) . . ?
C66 N6 C70 111.54(18) . . ?
C74 N6 C70 110.8(2) . . ?
C78 N6 C70 105.83(18) . . ?
C67 C66 N6 116.4(2) . . ?
C67 C66 H66A 108.2 . . ?
N6 C66 H66A 108.2 . . ?
C67 C66 H66B 108.2 . . ?
N6 C66 H66B 108.2 . . ?
H66A C66 H66B 107.3 . . ?
C66 C67 C68 110.3(3) . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67B 109.6 . . ?
C68 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C69 C68 C67 112.3(3) . . ?
C69 C68 H68A 109.1 . . ?
C67 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C67 C68 H68B 109.1 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N6 116.17(19) . . ?
C71 C70 H70A 108.2 . . ?
N6 C70 H70A 108.2 . . ?
C71 C70 H70B 108.2 . . ?
N6 C70 H70B 108.2 . . ?
H70A C70 H70B 107.4 . . ?
C70 C71 C72 109.5(2) . . ?
C70 C71 H71A 109.8 . . ?
C72 C71 H71A 109.8 . . ?
C70 C71 H71B 109.8 . . ?
C72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.2 . . ?
C73 C72 C71 112.4(3) . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N6 C74 C75 115.6(2) . . ?
N6 C74 H74A 108.4 . . ?
C75 C74 H74A 108.4 . . ?
N6 C74 H74B 108.4 . . ?
C75 C74 H74B 108.4 . . ?
H74A C74 H74B 107.4 . . ?
C76 C75 C74 120.6(4) . . ?
C74 C75 C76D 95.3(4) . . ?
C74 C75 H75C 112.7 . . ?
C76D C75 H75C 112.7 . . ?
C74 C75 H75D 112.7 . . ?
C76D C75 H75D 112.7 . . ?
H75C C75 H75D 110.2 . . ?
C76 C75 H75A 107.2 . . ?
C74 C75 H75A 107.2 . . ?
C76 C75 H75B 107.2 . . ?
C74 C75 H75B 107.2 . . ?
H75A C75 H75B 106.8 . . ?
C75 C76 C77 106.3(6) . . ?
C75 C76 H76A 110.5 . . ?
C77 C76 H76A 110.5 . . ?
C75 C76 H76B 110.5 . . ?
C77 C76 H76B 110.5 . . ?
H76A C76 H76B 108.7 . . ?
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 . . ?
C77D C76D C75 106.7(6) . . ?
C77D C76D H76C 110.4 . . ?
C75 C76D H76C 110.4 . . ?
C77D C76D H76D 110.4 . . ?
C75 C76D H76D 110.4 . . ?
H76C C76D H76D 108.6 . . ?
C76D C77D H77D 109.5 . . ?
C76D C77D H77E 109.5 . . ?
H77D C77D H77E 109.5 . . ?
C76D C77D H77F 109.5 . . ?
H77D C77D H77F 109.5 . . ?
H77E C77D H77F 109.5 . . ?
C79 C78 N6 115.6(2) . . ?
C79 C78 H78A 108.4 . . ?
N6 C78 H78A 108.4 . . ?
C79 C78 H78B 108.4 . . ?
N6 C78 H78B 108.4 . . ?
H78A C78 H78B 107.4 . . ?
C80 C79 C78 109.0(8) . . ?
C80D C79 C78 111.6(8) . . ?
C80D C79 H79C 109.3 . . ?
C78 C79 H79C 109.3 . . ?
C80D C79 H79D 109.3 . . ?
C78 C79 H79D 109.3 . . ?
H79C C79 H79D 108.0 . . ?
C80 C79 H79A 109.9 . . ?
C78 C79 H79A 109.9 . . ?
C80 C79 H79B 109.9 . . ?
C78 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C79 C80 C81 113.2(12) . . ?
C79 C80 H80A 108.9 . . ?
C81 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
C81 C80 H80B 108.9 . . ?
H80A C80 H80B 107.8 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81D C80D C79 114.1(11) . . ?
C81D C80D H80C 108.7 . . ?
C79 C80D H80C 108.7 . . ?
C81D C80D H80D 108.7 . . ?
C79 C80D H80D 108.7 . . ?
H80C C80D H80D 107.6 . . ?
C80D C81D H81D 109.5 . . ?
C80D C81D H81E 109.5 . . ?
H81D C81D H81E 109.5 . . ?
C80D C81D H81F 109.5 . . ?
H81D C81D H81F 109.5 . . ?
H81E C81D H81F 109.5 . . ?
O2 P1 O3 117.91(11) . . ?
O2 P1 O1 110.72(10) . . ?
O3 P1 O1 109.59(9) . . ?
O2 P1 C82 107.12(10) . . ?
O3 P1 C82 108.45(11) . . ?
O1 P1 C82 101.76(10) . . ?
P1 O1 H1O 109.5 . . ?
C83 C82 P1 124.89(19) . . ?
C83 C82 H82 117.6 . . ?
P1 C82 H82 117.6 . . ?
C82 C83 C84 126.7(3) . . ?
C82 C83 H83 116.7 . . ?
C84 C83 H83 116.7 . . ?
C89 C84 C85 117.9(3) . . ?
C89 C84 C83 119.1(3) . . ?
C85 C84 C83 123.0(3) . . ?
C86 C85 C84 120.9(4) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C87 C86 C85 119.5(4) . . ?
C87 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
C88 C87 C86 120.8(3) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C87 C88 C89 119.7(4) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C84 C89 C88 121.3(4) . . ?
C84 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
N7 C90 C91 173.1(17) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N7D C90D C91D 176(2) . . ?
C90D C91D H91D 109.5 . . ?
C90D C91D H91E 109.5 . . ?
H91D C91D H91E 109.5 . . ?
C90D C91D H91F 109.5 . . ?
H91D C91D H91F 109.5 . . ?
H91E C91D H91F 109.5 . . ?
N8 C92 C93 169.9(10) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N8D C92D C93D 156.6(17) . . ?
C92D C93D H93D 109.5 . . ?
C92D C93D H93E 109.5 . . ?
H93D C93D H93E 109.5 . . ?
C92D C93D H93F 109.5 . . ?
H93D C93D H93F 109.5 . . ?
H93E C93D H93F 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
C1 C2 1.330(5) . ?
C1 C4 1.462(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.461(7) . ?
C2 C58 1.499(5) . ?
C3 N1 1.160(8) . ?
C4 C5 1.387(5) . ?
C4 C9 1.413(5) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(5) . ?
C6 C15 1.505(5) . ?
C7 C8 1.397(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(7) . ?
C8 C10 1.548(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.535(12) . ?
C10 C13 1.540(12) . ?
C10 C12 1.555(12) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.337(5) . ?
C14 C17 1.453(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.448(8) . ?
C16 N2 1.143(8) . ?
C17 C18 1.404(5) . ?
C17 C22 1.413(6) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(6) . ?
C19 C28 1.500(5) . ?
C20 C21 1.398(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(7) . ?
C21 C23 1.552(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.483(12) . ?
C23 C26 1.487(13) . ?
C23 C25 1.508(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.338(5) . ?
C27 C30 1.455(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.447(9) . ?
C29 N3 1.143(10) . ?
C30 C31 1.388(5) . ?
C30 C35 1.408(6) . ?
C31 C32 1.394(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(6) . ?
C32 C41 1.480(5) . ?
C33 C34 1.383(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(8) . ?
C34 C36 1.548(8) . ?
C35 H35 0.9500 . ?
C36 C39 1.517(15) . ?
C36 C37 1.525(13) . ?
C36 C38 1.526(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.354(5) . ?
C40 C43 1.450(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.450(7) . ?
C42 N4 1.147(8) . ?
C43 C44 1.399(4) . ?
C43 C48 1.411(5) . ?
C44 C45 1.392(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(5) . ?
C45 C54 1.476(5) . ?
C46 C47 1.397(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(7) . ?
C47 C49 1.534(8) . ?
C48 H48 0.9500 . ?
C49 C52 1.521(11) . ?
C49 C50 1.528(10) . ?
C49 C51 1.545(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
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 1.343(5) . ?
C53 C56 1.456(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.442(7) . ?
C55 N5 1.147(7) . ?
C56 C57 1.383(5) . ?
C56 C61 1.402(6) . ?
C57 C58 1.395(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.389(6) . ?
C59 C60 1.386(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(8) . ?
C60 C62 1.552(8) . ?
C61 H61 0.9500 . ?
C62 C64 1.519(9) . ?
C62 C63 1.553(8) . ?
C62 C65 1.563(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C1D C2D 1.345(6) . ?
C1D C58D 1.460(6) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.447(9) . ?
C2D C4D 1.492(7) . ?
C3D N1D 1.169(10) . ?
C58D C57D 1.375(6) . ?
C58D C59D 1.404(8) . ?
C57D C56D 1.391(6) . ?
C57D H57D 0.9500 . ?
C56D C61D 1.393(8) . ?
C56D C54D 1.495(7) . ?
C61D C60D 1.393(11) . ?
C61D H61D 0.9500 . ?
C60D C59D 1.370(10) . ?
C60D C62D 1.551(11) . ?
C59D H59D 0.9500 . ?
C62D C64D 1.487(12) . ?
C62D C65D 1.506(12) . ?
C62D C63D 1.537(11) . ?
C63D H63D 0.9800 . ?
C63D H63E 0.9800 . ?
C63D H63F 0.9800 . ?
C64D H64D 0.9800 . ?
C64D H64E 0.9800 . ?
C64D H64F 0.9800 . ?
C65D H65D 0.9800 . ?
C65D H65E 0.9800 . ?
C65D H65F 0.9800 . ?
C53D C54D 1.304(6) . ?
C53D C45D 1.454(6) . ?
C53D H53D 0.9500 . ?
C54D C55D 1.452(9) . ?
C55D N5D 1.127(9) . ?
C45D C44D 1.392(6) . ?
C45D C46D 1.418(7) . ?
C44D C43D 1.375(6) . ?
C44D H44D 0.9500 . ?
C43D C48D 1.384(8) . ?
C43D C41D 1.488(7) . ?
C48D C47D 1.388(10) . ?
C48D H48D 0.9500 . ?
C47D C46D 1.387(10) . ?
C47D C49D 1.540(11) . ?
C46D H46D 0.9500 . ?
C49D C52D 1.512(13) . ?
C49D C51D 1.516(13) . ?
C49D C50D 1.518(13) . ?
C50D H50D 0.9800 . ?
C50D H50E 0.9800 . ?
C50D H50F 0.9800 . ?
C51D H51D 0.9800 . ?
C51D H51E 0.9800 . ?
C51D H51F 0.9800 . ?
C52D H52D 0.9800 . ?
C52D H52E 0.9800 . ?
C52D H52F 0.9800 . ?
C40D C41D 1.342(6) . ?
C40D C32D 1.448(6) . ?
C40D H40D 0.9500 . ?
C41D C42D 1.457(9) . ?
C42D N4D 1.154(10) . ?
C32D C31D 1.392(6) . ?
C32D C33D 1.418(8) . ?
C31D C30D 1.387(6) . ?
C31D H31D 0.9500 . ?
C30D C35D 1.394(9) . ?
C30D C28D 1.484(7) . ?
C35D C34D 1.385(10) . ?
C35D H35D 0.9500 . ?
C34D C33D 1.385(10) . ?
C34D C36D 1.548(11) . ?
C33D H33D 0.9500 . ?
C36D C38D 1.535(17) . ?
C36D C39D 1.535(18) . ?
C36D C37D 1.545(18) . ?
C37D H37D 0.9800 . ?
C37D H37E 0.9800 . ?
C37D H37F 0.9800 . ?
C38D H38D 0.9800 . ?
C38D H38E 0.9800 . ?
C38D H38F 0.9800 . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C27D C28D 1.344(6) . ?
C27D C19D 1.459(6) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.456(11) . ?
C29D N3D 1.146(11) . ?
C19D C18D 1.387(7) . ?
C19D C20D 1.395(8) . ?
C18D C17D 1.403(6) . ?
C18D H18D 0.9500 . ?
C17D C22D 1.392(9) . ?
C17D C15D 1.469(7) . ?
C22D C21D 1.392(10) . ?
C22D H22D 0.9500 . ?
C21D C20D 1.388(10) . ?
C21D C23D 1.553(11) . ?
C20D H20D 0.9500 . ?
C23D C24D 1.562(17) . ?
C23D C26D 1.565(18) . ?
C23D C25D 1.595(17) . ?
C24D H24D 0.9800 . ?
C24D H24E 0.9800 . ?
C24D H24F 0.9800 . ?
C25D H25D 0.9800 . ?
C25D H25E 0.9800 . ?
C25D H25F 0.9800 . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C14D C15D 1.351(7) . ?
C14D C6D 1.451(6) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.452(10) . ?
C16D N2D 1.144(11) . ?
C6D C5D 1.390(6) . ?
C6D C7D 1.406(7) . ?
C5D C4D 1.393(6) . ?
C5D H5D 0.9500 . ?
C4D C9D 1.391(7) . ?
C9D C8D 1.397(9) . ?
C9D H9D 0.9500 . ?
C8D C7D 1.381(9) . ?
C8D C10D 1.553(11) . ?
C7D H7D 0.9500 . ?
C10D C13D 1.501(16) . ?
C10D C11D 1.510(17) . ?
C10D C12D 1.516(17) . ?
C11D H11D 0.9800 . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C12D H12D 0.9800 . ?
C12D H12E 0.9800 . ?
C12D H12F 0.9800 . ?
C13D H13D 0.9800 . ?
C13D H13E 0.9800 . ?
C13D H13F 0.9800 . ?
N6 C66 1.511(3) . ?
N6 C74 1.513(3) . ?
N6 C78 1.523(3) . ?
N6 C70 1.525(3) . ?
C66 C67 1.505(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.529(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.501(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.505(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.529(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.512(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.517(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.471(6) . ?
C75 C76D 1.652(8) . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.546(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C76D C77D 1.503(9) . ?
C76D H76C 0.9900 . ?
C76D H76D 0.9900 . ?
C77D H77D 0.9800 . ?
C77D H77E 0.9800 . ?
C77D H77F 0.9800 . ?
C78 C79 1.514(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.512(11) . ?
C79 C80D 1.513(10) . ?
C79 H79C 0.9900 . ?
C79 H79D 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.519(15) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C80D C81D 1.497(16) . ?
C80D H80C 0.9900 . ?
C80D H80D 0.9900 . ?
C81D H81D 0.9800 . ?
C81D H81E 0.9800 . ?
C81D H81F 0.9800 . ?
P1 O2 1.4859(17) . ?
P1 O3 1.4992(17) . ?
P1 O1 1.5674(15) . ?
P1 C82 1.810(2) . ?
O1 H1O 0.8400 . ?
C82 C83 1.302(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.482(3) . ?
C83 H83 0.9500 . ?
C84 C89 1.371(5) . ?
C84 C85 1.392(5) . ?
C85 C86 1.386(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.369(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.353(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.391(5) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
N7 C90 1.1005(10) . ?
C90 C91 1.4901(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N7D C90D 1.1007(10) . ?
C90D C91D 1.4898(10) . ?
C91D H91D 0.9800 . ?
C91D H91E 0.9800 . ?
C91D H91F 0.9800 . ?
N8 C92 1.1011(10) . ?
C92 C93 1.4910(10) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N8D C92D 1.30(2) . ?
C92D C93D 1.36(2) . ?
C93D H93D 0.9800 . ?
C93D H93E 0.9800 . ?
C93D H93F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C70 H70A O2 0.99 2.39 3.290(3) 150.5 . yes
C71 H71A N8D^b 0.99 2.50 3.302(14) 137.5 2_566 yes
C71 H71B N2D^b 0.99 2.61 3.537(10) 155.5 2_566 yes
C74 H74A N4^a 0.99 2.43 3.392(7) 163.4 2_676 yes
C74 H74A N4D^b 0.99 2.56 3.514(10) 161.7 2_676 yes
C75 H75C^b N8D^b 0.99 2.64 3.422(14) 135.6 2_566 yes
C78 H78B O2 0.99 2.41 3.298(3) 148.9 . yes
O1 H1O O3 0.84 1.68 2.487(2) 160.7 2_666 yes
C93D^b H93D^b N3D^b 0.98 2.58 3.125(18) 115.4 1_556 yes
C93D^b H93F^b N3D^b 0.98 2.62 3.39(2) 135.0 2_566 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C2 C3 -11.6(9) . . . . ?
C4 C1 C2 C58 -174.8(4) . . . . ?
C2 C1 C4 C5 149.9(5) . . . . ?
C2 C1 C4 C9 -29.6(7) . . . . ?
C9 C4 C5 C6 2.3(6) . . . . ?
C1 C4 C5 C6 -177.2(3) . . . . ?
C4 C5 C6 C7 -2.2(6) . . . . ?
C4 C5 C6 C15 178.2(4) . . . . ?
C5 C6 C7 C8 -0.3(10) . . . . ?
C15 C6 C7 C8 179.3(8) . . . . ?
C6 C7 C8 C9 2.6(15) . . . . ?
C6 C7 C8 C10 178.1(10) . . . . ?
C7 C8 C9 C4 -2.4(15) . . . . ?
C10 C8 C9 C4 -178.3(9) . . . . ?
C5 C4 C9 C8 0.1(10) . . . . ?
C1 C4 C9 C8 179.6(8) . . . . ?
C9 C8 C10 C11 -167.7(12) . . . . ?
C7 C8 C10 C11 16.8(17) . . . . ?
C9 C8 C10 C13 -47.1(15) . . . . ?
C7 C8 C10 C13 137.4(12) . . . . ?
C9 C8 C10 C12 77.9(14) . . . . ?
C7 C8 C10 C12 -97.6(13) . . . . ?
C17 C14 C15 C16 -8.1(14) . . . . ?
C17 C14 C15 C6 178.7(4) . . . . ?
C5 C6 C15 C14 11.6(7) . . . . ?
C7 C6 C15 C14 -168.1(5) . . . . ?
C5 C6 C15 C16 -162.0(11) . . . . ?
C7 C6 C15 C16 18.4(12) . . . . ?
C15 C14 C17 C18 161.1(4) . . . . ?
C15 C14 C17 C22 -24.4(8) . . . . ?
C22 C17 C18 C19 0.9(7) . . . . ?
C14 C17 C18 C19 175.7(3) . . . . ?
C17 C18 C19 C20 -1.2(7) . . . . ?
C17 C18 C19 C28 -178.4(4) . . . . ?
C18 C19 C20 C21 0.3(13) . . . . ?
C28 C19 C20 C21 177.5(10) . . . . ?
C19 C20 C21 C22 0.8(19) . . . . ?
C19 C20 C21 C23 -178.9(12) . . . . ?
C20 C21 C22 C17 -1.1(19) . . . . ?
C23 C21 C22 C17 178.7(12) . . . . ?
C18 C17 C22 C21 0.2(12) . . . . ?
C14 C17 C22 C21 -174.1(10) . . . . ?
C22 C21 C23 C24 60.1(18) . . . . ?
C20 C21 C23 C24 -120.2(14) . . . . ?
C22 C21 C23 C26 -179.0(15) . . . . ?
C20 C21 C23 C26 1(2) . . . . ?
C22 C21 C23 C25 -61.9(17) . . . . ?
C20 C21 C23 C25 117.9(15) . . . . ?
C30 C27 C28 C29 0.7(19) . . . . ?
C30 C27 C28 C19 176.5(4) . . . . ?
C18 C19 C28 C27 5.5(7) . . . . ?
C20 C19 C28 C27 -171.6(6) . . . . ?
C18 C19 C28 C29 -178.5(17) . . . . ?
C20 C19 C28 C29 4.4(18) . . . . ?
C28 C27 C30 C31 173.3(5) . . . . ?
C28 C27 C30 C35 -7.1(9) . . . . ?
C35 C30 C31 C32 -1.3(7) . . . . ?
C27 C30 C31 C32 178.3(4) . . . . ?
C30 C31 C32 C33 2.0(7) . . . . ?
C30 C31 C32 C41 -177.0(4) . . . . ?
C31 C32 C33 C34 -1.8(13) . . . . ?
C41 C32 C33 C34 177.2(11) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C32 C33 C34 C36 179.3(13) . . . . ?
C33 C34 C35 C30 0(2) . . . . ?
C36 C34 C35 C30 -178.8(12) . . . . ?
C31 C30 C35 C34 0.5(13) . . . . ?
C27 C30 C35 C34 -179.1(11) . . . . ?
C33 C34 C36 C39 1(2) . . . . ?
C35 C34 C36 C39 179.3(15) . . . . ?
C33 C34 C36 C37 -118.4(16) . . . . ?
C35 C34 C36 C37 59.9(18) . . . . ?
C33 C34 C36 C38 120.3(17) . . . . ?
C35 C34 C36 C38 -61.3(19) . . . . ?
C43 C40 C41 C42 7.3(8) . . . . ?
C43 C40 C41 C32 -179.2(4) . . . . ?
C31 C32 C41 C40 18.8(6) . . . . ?
C33 C32 C41 C40 -160.1(6) . . . . ?
C31 C32 C41 C42 -167.4(6) . . . . ?
C33 C32 C41 C42 13.6(8) . . . . ?
C40 C41 C42 N4 -119(7) . . . . ?
C32 C41 C42 N4 67(7) . . . . ?
C41 C40 C43 C44 161.8(4) . . . . ?
C41 C40 C43 C48 -19.5(7) . . . . ?
C48 C43 C44 C45 3.1(6) . . . . ?
C40 C43 C44 C45 -178.1(3) . . . . ?
C43 C44 C45 C46 0.1(6) . . . . ?
C43 C44 C45 C54 178.3(4) . . . . ?
C44 C45 C46 C47 -3.8(11) . . . . ?
C54 C45 C46 C47 178.1(9) . . . . ?
C45 C46 C47 C48 3.9(18) . . . . ?
C45 C46 C47 C49 179.5(10) . . . . ?
C46 C47 C48 C43 -0.5(18) . . . . ?
C49 C47 C48 C43 -176.1(10) . . . . ?
C44 C43 C48 C47 -2.9(11) . . . . ?
C40 C43 C48 C47 178.5(9) . . . . ?
C48 C47 C49 C52 90.2(15) . . . . ?
C46 C47 C49 C52 -85.2(14) . . . . ?
C48 C47 C49 C50 -34.1(18) . . . . ?
C46 C47 C49 C50 150.5(12) . . . . ?
C48 C47 C49 C51 -153.2(12) . . . . ?
C46 C47 C49 C51 31.4(17) . . . . ?
C56 C53 C54 C55 0.1(8) . . . . ?
C56 C53 C54 C45 -173.1(4) . . . . ?
C46 C45 C54 C53 -153.3(5) . . . . ?
C44 C45 C54 C53 28.6(6) . . . . ?
C46 C45 C54 C55 33.0(7) . . . . ?
C44 C45 C54 C55 -145.1(5) . . . . ?
C54 C53 C56 C57 151.8(4) . . . . ?
C54 C53 C56 C61 -25.5(8) . . . . ?
C61 C56 C57 C58 5.5(7) . . . . ?
C53 C56 C57 C58 -172.0(4) . . . . ?
C56 C57 C58 C59 -3.5(7) . . . . ?
C56 C57 C58 C2 173.0(4) . . . . ?
C1 C2 C58 C59 -171.3(6) . . . . ?
C3 C2 C58 C59 24.0(8) . . . . ?
C1 C2 C58 C57 12.3(8) . . . . ?
C3 C2 C58 C57 -152.4(5) . . . . ?
C57 C58 C59 C60 0.0(14) . . . . ?
C2 C58 C59 C60 -176.4(12) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C58 C59 C60 C62 175.0(13) . . . . ?
C59 C60 C61 C56 1(2) . . . . ?
C62 C60 C61 C56 -173.3(11) . . . . ?
C57 C56 C61 C60 -4.2(14) . . . . ?
C53 C56 C61 C60 173.1(12) . . . . ?
C59 C60 C62 C64 -102.4(17) . . . . ?
C61 C60 C62 C64 71.4(18) . . . . ?
C59 C60 C62 C63 15(2) . . . . ?
C61 C60 C62 C63 -171.7(14) . . . . ?
C59 C60 C62 C65 130.8(17) . . . . ?
C61 C60 C62 C65 -55.5(18) . . . . ?
C58D C1D C2D C3D -12.1(13) . . . . ?
C58D C1D C2D C4D 173.3(6) . . . . ?
C1D C2D C3D N1D 84(5) . . . . ?
C4D C2D C3D N1D -101(5) . . . . ?
C2D C1D C58D C57D -155.4(7) . . . . ?
C2D C1D C58D C59D 23.6(11) . . . . ?
C59D C58D C57D C56D -6.4(10) . . . . ?
C1D C58D C57D C56D 172.6(5) . . . . ?
C58D C57D C56D C61D 4.4(10) . . . . ?
C58D C57D C56D C54D -173.0(5) . . . . ?
C57D C56D C61D C60D 0(2) . . . . ?
C54D C56D C61D C60D 177.0(17) . . . . ?
C56D C61D C60D C59D -1(3) . . . . ?
C56D C61D C60D C62D 175.4(18) . . . . ?
C61D C60D C59D C58D -1(3) . . . . ?
C62D C60D C59D C58D -177.8(15) . . . . ?
C57D C58D C59D C60D 5(2) . . . . ?
C1D C58D C59D C60D -174.4(17) . . . . ?
C59D C60D C62D C64D -82(2) . . . . ?
C61D C60D C62D C64D 102(3) . . . . ?
C59D C60D C62D C65D 160(2) . . . . ?
C61D C60D C62D C65D -17(3) . . . . ?
C59D C60D C62D C63D 42(3) . . . . ?
C61D C60D C62D C63D -135(2) . . . . ?
C45D C53D C54D C55D -0.1(12) . . . . ?
C45D C53D C54D C56D 175.2(5) . . . . ?
C57D C56D C54D C53D -3.7(10) . . . . ?
C61D C56D C54D C53D 179.0(8) . . . . ?
C57D C56D C54D C55D 172.1(7) . . . . ?
C61D C56D C54D C55D -5.2(11) . . . . ?
C54D C53D C45D C44D -157.9(6) . . . . ?
C54D C53D C45D C46D 22.7(10) . . . . ?
C46D C45D C44D C43D -2.6(8) . . . . ?
C53D C45D C44D C43D 178.0(5) . . . . ?
C45D C44D C43D C48D 1.0(8) . . . . ?
C45D C44D C43D C41D -179.3(5) . . . . ?
C44D C43D C48D C47D -0.2(15) . . . . ?
C41D C43D C48D C47D -179.9(13) . . . . ?
C43D C48D C47D C46D 1(3) . . . . ?
C43D C48D C47D C49D -177.2(14) . . . . ?
C48D C47D C46D C45D -3(2) . . . . ?
C49D C47D C46D C45D 175.7(14) . . . . ?
C44D C45D C46D C47D 3.4(15) . . . . ?
C53D C45D C46D C47D -177.3(13) . . . . ?
C46D C47D C49D C52D -76(2) . . . . ?
C48D C47D C49D C52D 103(2) . . . . ?
C46D C47D C49D C51D 47(2) . . . . ?
C48D C47D C49D C51D -135.1(17) . . . . ?
C46D C47D C49D C50D 165.7(16) . . . . ?
C48D C47D C49D C50D -16(2) . . . . ?
C32D C40D C41D C42D 11.8(13) . . . . ?
C32D C40D C41D C43D -177.4(5) . . . . ?
C44D C43D C41D C40D -6.5(9) . . . . ?
C48D C43D C41D C40D 173.2(6) . . . . ?
C44D C43D C41D C42D 164.6(9) . . . . ?
C48D C43D C41D C42D -15.8(11) . . . . ?
C40D C41D C42D N4D -120(8) . . . . ?
C43D C41D C42D N4D 69(8) . . . . ?
C41D C40D C32D C31D -169.3(6) . . . . ?
C41D C40D C32D C33D 14.6(11) . . . . ?
C33D C32D C31D C30D -0.1(10) . . . . ?
C40D C32D C31D C30D -176.5(5) . . . . ?
C32D C31D C30D C35D 0.6(11) . . . . ?
C32D C31D C30D C28D 178.4(5) . . . . ?
C31D C30D C35D C34D -2(2) . . . . ?
C28D C30D C35D C34D -179.3(15) . . . . ?
C30D C35D C34D C33D 2(3) . . . . ?
C30D C35D C34D C36D -176.5(18) . . . . ?
C35D C34D C33D C32D -2(3) . . . . ?
C36D C34D C33D C32D 177.0(17) . . . . ?
C31D C32D C33D C34D 0.6(18) . . . . ?
C40D C32D C33D C34D 176.7(15) . . . . ?
C35D C34D C36D C38D -50(3) . . . . ?
C33D C34D C36D C38D 131(2) . . . . ?
C35D C34D C36D C39D -174(2) . . . . ?
C33D C34D C36D C39D 8(3) . . . . ?
C35D C34D C36D C37D 66(3) . . . . ?
C33D C34D C36D C37D -113(2) . . . . ?
C19D C27D C28D C29D 10(3) . . . . ?
C19D C27D C28D C30D -176.6(6) . . . . ?
C31D C30D C28D C27D -3.0(10) . . . . ?
C35D C30D C28D C27D 174.7(9) . . . . ?
C31D C30D C28D C29D 171(2) . . . . ?
C35D C30D C28D C29D -11(3) . . . . ?
C27D C28D C29D N3D -129(21) . . . . ?
C30D C28D C29D N3D 56(23) . . . . ?
C28D C27D C19D C18D -175.3(6) . . . . ?
C28D C27D C19D C20D 6.3(11) . . . . ?
C20D C19D C18D C17D -0.6(9) . . . . ?
C27D C19D C18D C17D -179.2(5) . . . . ?
C19D C18D C17D C22D -0.2(10) . . . . ?
C19D C18D C17D C15D 177.9(5) . . . . ?
C18D C17D C22D C21D 1.8(18) . . . . ?
C15D C17D C22D C21D -176.4(14) . . . . ?
C17D C22D C21D C20D -2(3) . . . . ?
C17D C22D C21D C23D 174.9(17) . . . . ?
C22D C21D C20D C19D 2(3) . . . . ?
C23D C21D C20D C19D -175.9(16) . . . . ?
C18D C19D C20D C21D 0.0(17) . . . . ?
C27D C19D C20D C21D 178.3(14) . . . . ?
C20D C21D C23D C24D -147.7(18) . . . . ?
C22D C21D C23D C24D 35(3) . . . . ?
C20D C21D C23D C26D -22(3) . . . . ?
C22D C21D C23D C26D 161(2) . . . . ?
C20D C21D C23D C25D 101(2) . . . . ?
C22D C21D C23D C25D -77(2) . . . . ?
C6D C14D C15D C16D -6.5(19) . . . . ?
C6D C14D C15D C17D 178.4(5) . . . . ?
C22D C17D C15D C14D 153.6(9) . . . . ?
C18D C17D C15D C14D -24.5(10) . . . . ?
C22D C17D C15D C16D -21.6(19) . . . . ?
C18D C17D C15D C16D 160.3(16) . . . . ?
C14D C15D C16D N2D 116(13) . . . . ?
C17D C15D C16D N2D -69(14) . . . . ?
C15D C14D C6D C5D -158.5(6) . . . . ?
C15D C14D C6D C7D 22.2(10) . . . . ?
C7D C6D C5D C4D -3.6(8) . . . . ?
C14D C6D C5D C4D 177.0(4) . . . . ?
C6D C5D C4D C9D 2.7(8) . . . . ?
C6D C5D C4D C2D -175.5(6) . . . . ?
C1D C2D C4D C9D 156.3(8) . . . . ?
C3D C2D C4D C9D -18.8(11) . . . . ?
C1D C2D C4D C5D -25.5(11) . . . . ?
C3D C2D C4D C5D 159.3(7) . . . . ?
C5D C4D C9D C8D 0.0(14) . . . . ?
C2D C4D C9D C8D 178.2(12) . . . . ?
C4D C9D C8D C7D -2(2) . . . . ?
C4D C9D C8D C10D 179.5(14) . . . . ?
C9D C8D C7D C6D 1(2) . . . . ?
C10D C8D C7D C6D 179.6(13) . . . . ?
C5D C6D C7D C8D 1.9(14) . . . . ?
C14D C6D C7D C8D -178.8(11) . . . . ?
C7D C8D C10D C13D 119.2(17) . . . . ?
C9D C8D C10D C13D -62(2) . . . . ?
C7D C8D C10D C11D -7(3) . . . . ?
C9D C8D C10D C11D 171.9(17) . . . . ?
C7D C8D C10D C12D -127.8(16) . . . . ?
C9D C8D C10D C12D 51(2) . . . . ?
C74 N6 C66 C67 -178.0(2) . . . . ?
C78 N6 C66 C67 -56.7(3) . . . . ?
C70 N6 C66 C67 61.0(3) . . . . ?
N6 C66 C67 C68 178.1(2) . . . . ?
C66 C67 C68 C69 176.3(3) . . . . ?
C66 N6 C70 C71 62.9(3) . . . . ?
C74 N6 C70 C71 -55.7(3) . . . . ?
C78 N6 C70 C71 -176.4(2) . . . . ?
N6 C70 C71 C72 175.9(2) . . . . ?
C70 C71 C72 C73 -177.6(3) . . . . ?
C66 N6 C74 C75 178.5(3) . . . . ?
C78 N6 C74 C75 57.5(3) . . . . ?
C70 N6 C74 C75 -60.0(3) . . . . ?
N6 C74 C75 C76 -175.5(5) . . . . ?
N6 C74 C75 C76D -178.1(5) . . . . ?
C74 C75 C76 C77 78.4(7) . . . . ?
C74 C75 C76D C77D 171.9(8) . . . . ?
C66 N6 C78 C79 -61.5(3) . . . . ?
C74 N6 C78 C79 56.9(3) . . . . ?
C70 N6 C78 C79 177.4(2) . . . . ?
N6 C78 C79 C80 -173.6(10) . . . . ?
N6 C78 C79 C80D 177.9(9) . . . . ?
C78 C79 C80 C81 175.7(12) . . . . ?
C78 C79 C80D C81D -62.3(17) . . . . ?
O2 P1 C82 C83 -110.8(2) . . . . ?
O3 P1 C82 C83 17.4(2) . . . . ?
O1 P1 C82 C83 132.9(2) . . . . ?
P1 C82 C83 C84 178.99(19) . . . . ?
C82 C83 C84 C89 170.3(3) . . . . ?
C82 C83 C84 C85 -6.7(4) . . . . ?
C89 C84 C85 C86 2.2(6) . . . . ?
C83 C84 C85 C86 179.3(4) . . . . ?
C84 C85 C86 C87 -1.9(7) . . . . ?
C85 C86 C87 C88 0.9(8) . . . . ?
C86 C87 C88 C89 -0.1(8) . . . . ?
C85 C84 C89 C88 -1.5(5) . . . . ?
C83 C84 C89 C88 -178.7(3) . . . . ?
C87 C88 C89 C84 0.4(7) . . . . ?
