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#$Date: 2024-02-04 13:25:29 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570427.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_1570427
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         'C65 H65 N5, C16 H36 N, C8 H8 O3 P'
_chemical_formula_sum            'C89 H109 N6 O3 P'
_chemical_formula_weight         1341.79
_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-2018/3
_audit_update_record
;
2023-05-18 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                111.4570(10)
_cell_angle_beta                 112.340(2)
_cell_angle_gamma                97.4620(10)
_cell_formula_units_Z            2
_cell_length_a                   16.3782(4)
_cell_length_b                   16.4347(6)
_cell_length_c                   18.8864(6)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.31
_cell_volume                     4157.2(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2019)'
_computing_data_collection       'BIS v6.2.14 (Bruker_AXS, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2019)'
_computing_molecular_graphics
;
C. B. Hübschle, G. M. Sheldrick 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 90, 60, and 2s, detector distance of 5cm'
_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  0.1524
_diffrn_reflns_av_unetI/netI     0.0921
_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            192781
_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         27.496
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7107
_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    1.072
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         19054
_refine_ls_number_restraints     2581
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.0800
_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)+(0.1344P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9623
_reflns_number_total             19054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03685e2.cif
_cod_data_source_block           22149
_cod_depositor_comments
'Adding full bibliography for 1570426--1570428.cif.'
_cod_database_code               1570427
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.987
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 0.5602(3) 0.6048(3) 0.3289(3) 0.0458(7) Uani 0.5671(9) 1 d D . P A 1
H1 H 0.543599 0.576771 0.359578 0.055 Uiso 0.5671(9) 1 calc R U P A 1
C2 C 0.5229(6) 0.5502(3) 0.2442(3) 0.0472(10) Uani 0.5671(9) 1 d D . P A 1
C3 C 0.5125(4) 0.5859(6) 0.1825(4) 0.0643(18) Uani 0.5671(9) 1 d D . P A 1
N1 N 0.4997(5) 0.5940(5) 0.1230(4) 0.141(3) Uani 0.5671(9) 1 d D . P A 1
C4 C 0.6217(2) 0.69982(17) 0.38240(17) 0.0415(8) Uani 0.5671(9) 1 d DG . P A 1
C5 C 0.6210(2) 0.74590(17) 0.46014(18) 0.0420(8) Uani 0.5671(9) 1 d DG . P A 1
H5 H 0.582287 0.715340 0.475535 0.050 Uiso 0.5671(9) 1 calc R U P A 1
C6 C 0.6768(2) 0.83668(17) 0.51533(16) 0.0373(8) Uani 0.5671(9) 1 d DG . P A 1
C7 C 0.7334(3) 0.88139(18) 0.4928(2) 0.0386(10) Uani 0.5671(9) 1 d DG . P A 1
H7 H 0.771554 0.943443 0.530530 0.046 Uiso 0.5671(9) 1 calc R U P A 1
C8 C 0.7342(4) 0.8353(3) 0.4151(3) 0.0390(8) Uani 0.5671(9) 1 d DG . P A 1
C9 C 0.6783(4) 0.7445(3) 0.3599(2) 0.0443(10) Uani 0.5671(9) 1 d DG . P A 1
H9 H 0.678872 0.713042 0.306746 0.053 Uiso 0.5671(9) 1 calc R U P A 1
C10 C 0.7924(12) 0.8845(12) 0.3850(11) 0.0442(15) Uani 0.5671(9) 1 d D . P A 1
C11 C 0.8564(14) 0.9802(10) 0.4586(12) 0.068(3) Uani 0.5671(9) 1 d D . P A 1
H11A H 0.896178 1.008896 0.440894 0.103 Uiso 0.5671(9) 1 calc R U P A 1
H11B H 0.895158 0.973924 0.509373 0.103 Uiso 0.5671(9) 1 calc R U P A 1
H11C H 0.818455 1.018836 0.472430 0.103 Uiso 0.5671(9) 1 calc R U P A 1
C12 C 0.7268(19) 0.901(2) 0.3109(13) 0.0681(16) Uani 0.5671(9) 1 d D . P A 1
H12A H 0.763244 0.943505 0.300907 0.102 Uiso 0.5671(9) 1 calc R U P A 1
H12B H 0.681887 0.926838 0.326140 0.102 Uiso 0.5671(9) 1 calc R U P A 1
H12C H 0.693495 0.842014 0.258532 0.102 Uiso 0.5671(9) 1 calc R U P A 1
C13 C 0.853(2) 0.832(2) 0.3563(19) 0.078(2) Uani 0.5671(9) 1 d D . P A 1
H13A H 0.894731 0.870183 0.347116 0.117 Uiso 0.5671(9) 1 calc R U P A 1
H13B H 0.813203 0.775509 0.302644 0.117 Uiso 0.5671(9) 1 calc R U P A 1
H13C H 0.889441 0.815276 0.400713 0.117 Uiso 0.5671(9) 1 calc R U P A 1
C14 C 0.6341(2) 0.8444(3) 0.6318(2) 0.0407(7) Uani 0.5671(9) 1 d D . P A 1
H14 H 0.607945 0.779592 0.597696 0.049 Uiso 0.5671(9) 1 calc R U P A 1
C15 C 0.6745(5) 0.8876(4) 0.5994(3) 0.0397(9) Uani 0.5671(9) 1 d D . P A 1
C16 C 0.715(4) 0.9864(8) 0.641(2) 0.0449(16) Uani 0.5671(9) 1 d D . P A 1
N2 N 0.7474(8) 1.0643(4) 0.6676(5) 0.0687(16) Uani 0.5671(9) 1 d D . P A 1
C17 C 0.6232(3) 0.8791(2) 0.7100(2) 0.0433(8) Uani 0.5671(9) 1 d DG . P A 1
C18 C 0.5568(2) 0.82006(18) 0.71271(17) 0.0417(8) Uani 0.5671(9) 1 d DG . P A 1
H18 H 0.520775 0.761310 0.665087 0.050 Uiso 0.5671(9) 1 calc R U P A 1
C19 C 0.5431(3) 0.8470(2) 0.7851(2) 0.0448(9) Uani 0.5671(9) 1 d DG . P A 1
C20 C 0.5958(5) 0.9329(3) 0.8548(3) 0.0692(12) Uani 0.5671(9) 1 d DG . P A 1
H20 H 0.586416 0.951307 0.904253 0.083 Uiso 0.5671(9) 1 calc R U P A 1
C21 C 0.6622(6) 0.9920(3) 0.8521(3) 0.0832(12) Uani 0.5671(9) 1 d DG . P A 1
C22 C 0.6759(5) 0.9651(3) 0.7797(3) 0.0624(10) Uani 0.5671(9) 1 d DG . P A 1
H22 H 0.721311 1.005410 0.777824 0.075 Uiso 0.5671(9) 1 calc R U P A 1
C23 C 0.7394(5) 1.0794(5) 0.9354(4) 0.090(2) Uani 0.5671(9) 1 d D . P A 1
C24 C 0.7325(7) 1.1581(4) 0.9135(4) 0.119(2) Uani 0.5671(9) 1 d D . P A 1
H24A H 0.780580 1.214680 0.961723 0.178 Uiso 0.5671(9) 1 calc R U P A 1
H24B H 0.671060 1.165626 0.901943 0.178 Uiso 0.5671(9) 1 calc R U P A 1
H24C H 0.741231 1.145279 0.862373 0.178 Uiso 0.5671(9) 1 calc R U P A 1
C25 C 0.8448(5) 1.0820(6) 0.9650(5) 0.136(3) Uani 0.5671(9) 1 d D . P A 1
H25A H 0.885462 1.145471 1.004457 0.204 Uiso 0.5671(9) 1 calc R U P A 1
H25B H 0.855510 1.058979 0.914635 0.204 Uiso 0.5671(9) 1 calc R U P A 1
H25C H 0.858315 1.043215 0.994172 0.204 Uiso 0.5671(9) 1 calc R U P A 1
C26 C 0.7243(15) 1.0930(15) 1.0132(10) 0.091(3) Uani 0.5671(9) 1 d D . P A 1
H26A H 0.766783 1.152470 1.061594 0.137 Uiso 0.5671(9) 1 calc R U P A 1
H26B H 0.736381 1.043488 1.028710 0.137 Uiso 0.5671(9) 1 calc R U P A 1
H26C H 0.659976 1.091916 0.999343 0.137 Uiso 0.5671(9) 1 calc R U P A 1
C27 C 0.4256(3) 0.6946(3) 0.7296(3) 0.0460(7) Uani 0.5671(9) 1 d D . P A 1
H27 H 0.438689 0.677535 0.682258 0.055 Uiso 0.5671(9) 1 calc R U P A 1
C28 C 0.4738(4) 0.7812(3) 0.7904(4) 0.0479(9) Uani 0.5671(9) 1 d D . P A 1
C29 C 0.460(4) 0.818(3) 0.866(2) 0.061(3) Uani 0.5671(9) 1 d D . P A 1
N3 N 0.4491(6) 0.8522(7) 0.9249(6) 0.086(2) Uani 0.5671(9) 1 d D . P A 1
C30 C 0.3553(3) 0.61955(18) 0.7215(2) 0.0445(9) Uani 0.5671(9) 1 d DG . P A 1
C31 C 0.3092(2) 0.5429(2) 0.64150(17) 0.0434(9) Uani 0.5671(9) 1 d DG . P A 1
H31 H 0.322456 0.541518 0.596346 0.052 Uiso 0.5671(9) 1 calc R U P A 1
C32 C 0.2438(2) 0.4682(2) 0.6276(2) 0.0418(8) Uani 0.5671(9) 1 d DG . P A 1
C33 C 0.2244(4) 0.4702(3) 0.6937(3) 0.0474(9) Uani 0.5671(9) 1 d DG . P A 1
H33 H 0.179732 0.419163 0.684178 0.057 Uiso 0.5671(9) 1 calc R U P A 1
C34 C 0.2705(6) 0.5469(4) 0.7736(3) 0.0501(8) Uani 0.5671(9) 1 d DG . P A 1
C35 C 0.3359(5) 0.6215(3) 0.7875(2) 0.0498(10) Uani 0.5671(9) 1 d DG . P A 1
H35 H 0.367369 0.673946 0.842160 0.060 Uiso 0.5671(9) 1 calc R U P A 1
C36 C 0.2454(14) 0.5522(13) 0.8463(9) 0.0670(9) Uani 0.5671(9) 1 d D . P A 1
C37 C 0.1948(19) 0.6280(15) 0.8674(17) 0.106(4) Uani 0.5671(9) 1 d D . P A 1
H37A H 0.177066 0.626824 0.911138 0.159 Uiso 0.5671(9) 1 calc R U P A 1
H37B H 0.139109 0.614584 0.815086 0.159 Uiso 0.5671(9) 1 calc R U P A 1
H37C H 0.237259 0.688993 0.888861 0.159 Uiso 0.5671(9) 1 calc R U P A 1
C38 C 0.328(2) 0.571(2) 0.929(2) 0.123(5) Uani 0.5671(9) 1 d D . P A 1
H38A H 0.373627 0.630278 0.950883 0.184 Uiso 0.5671(9) 1 calc R U P A 1
H38B H 0.357513 0.522002 0.916706 0.184 Uiso 0.5671(9) 1 calc R U P A 1
H38C H 0.308023 0.571072 0.971143 0.184 Uiso 0.5671(9) 1 calc R U P A 1
C39 C 0.1695(16) 0.4596(16) 0.812(2) 0.099(4) Uani 0.5671(9) 1 d D . P A 1
H39A H 0.165283 0.453670 0.860352 0.148 Uiso 0.5671(9) 1 calc R U P A 1
H39B H 0.186504 0.407859 0.781215 0.148 Uiso 0.5671(9) 1 calc R U P A 1
H39C H 0.109294 0.459264 0.772857 0.148 Uiso 0.5671(9) 1 calc R U P A 1
C40 C 0.2232(3) 0.3611(3) 0.4815(2) 0.0442(7) Uani 0.5671(9) 1 d D . P A 1
H40 H 0.279828 0.403415 0.497305 0.053 Uiso 0.5671(9) 1 calc R U P A 1
C41 C 0.1945(5) 0.3840(4) 0.5429(3) 0.0413(9) Uani 0.5671(9) 1 d D . P A 1
C42 C 0.1148(12) 0.3185(9) 0.5280(14) 0.039(2) Uani 0.5671(9) 1 d D . P A 1
N4 N 0.0474(6) 0.2782(5) 0.5213(4) 0.0633(15) Uani 0.5671(9) 1 d D . P A 1
C43 C 0.1838(2) 0.2845(2) 0.39622(16) 0.0391(8) Uani 0.5671(9) 1 d DG . P A 1
C44 C 0.21968(18) 0.29679(17) 0.34365(16) 0.0396(8) Uani 0.5671(9) 1 d DG . P A
1
H44 H 0.267548 0.351713 0.364889 0.047 Uiso 0.5671(9) 1 calc R U P A 1
C45 C 0.1855(2) 0.2288(2) 0.26002(16) 0.0409(8) Uani 0.5671(9) 1 d DG . P A 1
C46 C 0.1155(4) 0.1484(3) 0.2289(2) 0.0450(9) Uani 0.5671(9) 1 d DG . P A 1
H46 H 0.092180 0.101890 0.171782 0.054 Uiso 0.5671(9) 1 calc R U P A 1
C47 C 0.0796(4) 0.1361(3) 0.2815(3) 0.0454(8) Uani 0.5671(9) 1 d DG . P A 1
C48 C 0.1138(3) 0.2041(3) 0.3651(2) 0.0442(10) Uani 0.5671(9) 1 d DG . P A 1
H48 H 0.089228 0.195682 0.401076 0.053 Uiso 0.5671(9) 1 calc R U P A 1
C49 C -0.0082(7) 0.0532(6) 0.2419(6) 0.0521(13) Uani 0.5671(9) 1 d D . P A 1
C50 C -0.0442(5) 0.0413(5) 0.3026(4) 0.089(2) Uani 0.5671(9) 1 d D . P A 1
H50A H -0.094535 -0.017124 0.271707 0.133 Uiso 0.5671(9) 1 calc R U P A 1
H50B H -0.067710 0.092229 0.323373 0.133 Uiso 0.5671(9) 1 calc R U P A 1
H50C H 0.006461 0.041182 0.351442 0.133 Uiso 0.5671(9) 1 calc R U P A 1
C51 C 0.0206(15) -0.0326(13) 0.2042(9) 0.086(3) Uani 0.5671(9) 1 d D . P A 1
H51Q H -0.034970 -0.086731 0.166023 0.129 Uiso 0.5671(9) 1 calc R U P A 1
H51B H 0.062760 -0.042667 0.251112 0.129 Uiso 0.5671(9) 1 calc R U P A 1
H51C H 0.052022 -0.022604 0.171774 0.129 Uiso 0.5671(9) 1 calc R U P A 1
C52 C -0.0875(8) 0.0597(9) 0.1678(5) 0.087(2) Uani 0.5671(9) 1 d D . P A 1
H52A H -0.140396 0.003228 0.136246 0.131 Uiso 0.5671(9) 1 calc R U P A 1
H52B H -0.065007 0.067324 0.128680 0.131 Uiso 0.5671(9) 1 calc R U P A 1
H52C H -0.107183 0.112628 0.191759 0.131 Uiso 0.5671(9) 1 calc R U P A 1
C53 C 0.3092(3) 0.3018(3) 0.2352(3) 0.0441(7) Uani 0.5671(9) 1 d D . P A 1
H53 H 0.346523 0.327431 0.295596 0.053 Uiso 0.5671(9) 1 calc R U P A 1
C54 C 0.2247(4) 0.2451(5) 0.2046(4) 0.0467(11) Uani 0.5671(9) 1 d D . P A 1
C55 C 0.1565(5) 0.1988(5) 0.1137(4) 0.086(3) Uani 0.5671(9) 1 d D . P A 1
N5 N 0.1040(4) 0.1584(5) 0.0444(3) 0.147(3) Uani 0.5671(9) 1 d D . P A 1
C56 C 0.3536(2) 0.3308(2) 0.18983(19) 0.0443(8) Uani 0.5671(9) 1 d DG . P A 1
C57 C 0.4194(2) 0.41755(18) 0.23635(14) 0.0393(8) Uani 0.5671(9) 1 d DG . P A 1
H57 H 0.438718 0.451805 0.295915 0.047 Uiso 0.5671(9) 1 calc R U P A 1
C58 C 0.4570(2) 0.45420(19) 0.19573(19) 0.0438(8) Uani 0.5671(9) 1 d DG . P A 1
C59 C 0.4288(4) 0.4041(3) 0.1086(2) 0.0512(11) Uani 0.5671(9) 1 d DG . P A 1
H59 H 0.454520 0.429124 0.080810 0.061 Uiso 0.5671(9) 1 calc R U P A 1
C60 C 0.3630(5) 0.3173(3) 0.06205(17) 0.0536(8) Uani 0.5671(9) 1 d DG . P A 1
C61 C 0.3253(4) 0.2807(3) 0.10267(19) 0.0504(9) Uani 0.5671(9) 1 d DG . P A 1
H61 H 0.280340 0.221361 0.070876 0.061 Uiso 0.5671(9) 1 calc R U P A 1
C62 C 0.3262(8) 0.2561(7) -0.0362(5) 0.0726(12) Uani 0.5671(9) 1 d D . P A 1
C63 C 0.4033(10) 0.2897(13) -0.0541(15) 0.124(4) Uani 0.5671(9) 1 d D . P A 1
H63A H 0.382050 0.260887 -0.116141 0.186 Uiso 0.5671(9) 1 calc R U P A 1
H63B H 0.457732 0.273193 -0.025848 0.186 Uiso 0.5671(9) 1 calc R U P A 1
H63C H 0.419932 0.356711 -0.031831 0.186 Uiso 0.5671(9) 1 calc R U P A 1
C64 C 0.2304(5) 0.2630(6) -0.0839(4) 0.126(2) Uani 0.5671(9) 1 d D . P A 1
H64A H 0.201286 0.217059 -0.144208 0.190 Uiso 0.5671(9) 1 calc R U P A 1
H64B H 0.237005 0.324703 -0.080292 0.190 Uiso 0.5671(9) 1 calc R U P A 1
H64C H 0.191554 0.251687 -0.057680 0.190 Uiso 0.5671(9) 1 calc R U P A 1
C65 C 0.3137(5) 0.1527(6) -0.0675(7) 0.097(3) Uani 0.5671(9) 1 d D . P A 1
H65A H 0.286863 0.121907 -0.130205 0.146 Uiso 0.5671(9) 1 calc R U P A 1
H65B H 0.272145 0.126301 -0.049981 0.146 Uiso 0.5671(9) 1 calc R U P A 1
H65C H 0.374305 0.143880 -0.042198 0.146 Uiso 0.5671(9) 1 calc R U P A 1
C1D C 0.5021(3) 0.5122(3) 0.2693(3) 0.0458(7) Uani 0.4329(9) 1 d D . P A 2
H1D H 0.521251 0.521612 0.326622 0.055 Uiso 0.4329(9) 1 calc R U P A 2
C2D C 0.5402(8) 0.5844(5) 0.2629(5) 0.0472(10) Uani 0.4329(9) 1 d D . P A 2
C3D C 0.5556(6) 0.5774(8) 0.1907(6) 0.0643(18) Uani 0.4329(9) 1 d D . P A 2
N1D N 0.5792(7) 0.5972(7) 0.1488(6) 0.141(3) Uani 0.4329(9) 1 d D . P A 2
C58D C 0.4365(3) 0.4217(3) 0.2043(3) 0.0438(8) Uani 0.4329(9) 1 d DG . P A 2
C57D C 0.3828(3) 0.3767(3) 0.2291(2) 0.0393(8) Uani 0.4329(9) 1 d DG . P A 2
H57D H 0.393540 0.402931 0.286967 0.047 Uiso 0.4329(9) 1 calc R U P A 2
C56D C 0.3136(3) 0.2933(3) 0.1691(3) 0.0443(8) Uani 0.4329(9) 1 d DG . P A 2
C61D C 0.2980(5) 0.2549(4) 0.0843(3) 0.0504(9) Uani 0.4329(9) 1 d DG . P A 2
H61D H 0.250623 0.197930 0.043311 0.061 Uiso 0.4329(9) 1 calc R U P A 2
C60D C 0.3516(6) 0.3000(5) 0.0596(2) 0.0536(8) Uani 0.4329(9) 1 d DG . P A 2
C59D C 0.4208(5) 0.3833(4) 0.1196(3) 0.0512(11) Uani 0.4329(9) 1 d DG . P A 2
H59D H 0.457461 0.414120 0.102715 0.061 Uiso 0.4329(9) 1 calc R U P A 2
C62D C 0.3385(10) 0.2637(9) -0.0342(7) 0.0726(12) Uani 0.4329(9) 1 d D . P A 2
C63D C 0.4284(13) 0.2615(18) -0.045(2) 0.124(4) Uani 0.4329(9) 1 d D . P A 2
H63D H 0.411330 0.219159 -0.104143 0.186 Uiso 0.4329(9) 1 calc R U P A 2
H63E H 0.467904 0.240491 -0.005821 0.186 Uiso 0.4329(9) 1 calc R U P A 2
H63F H 0.462295 0.323381 -0.030928 0.186 Uiso 0.4329(9) 1 calc R U P A 2
C64D C 0.2857(7) 0.3175(8) -0.0763(6) 0.126(2) Uani 0.4329(9) 1 d D . P A 2
H64D H 0.259578 0.283331 -0.138841 0.190 Uiso 0.4329(9) 1 calc R U P A 2
H64E H 0.328479 0.377918 -0.055979 0.190 Uiso 0.4329(9) 1 calc R U P A 2
H64F H 0.235396 0.325502 -0.061114 0.190 Uiso 0.4329(9) 1 calc R U P A 2
C65D C 0.2690(7) 0.1676(8) -0.0764(10) 0.097(3) Uani 0.4329(9) 1 d D . P A 2
H65D H 0.250246 0.137975 -0.138011 0.146 Uiso 0.4329(9) 1 calc R U P A 2
H65E H 0.214116 0.173029 -0.067909 0.146 Uiso 0.4329(9) 1 calc R U P A 2
H65F H 0.298034 0.130478 -0.050292 0.146 Uiso 0.4329(9) 1 calc R U P A 2
C53D C 0.2555(3) 0.2801(3) 0.2701(3) 0.0441(7) Uani 0.4329(9) 1 d D . P A 2
H53D H 0.306211 0.334516 0.311343 0.053 Uiso 0.4329(9) 1 calc R U P A 2
C54D C 0.2503(6) 0.2468(7) 0.1931(5) 0.0467(11) Uani 0.4329(9) 1 d D . P A 2
C55D C 0.1834(7) 0.1600(6) 0.1212(6) 0.086(3) Uani 0.4329(9) 1 d D . P A 2
N5D N 0.1363(6) 0.0882(7) 0.0663(4) 0.147(3) Uani 0.4329(9) 1 d D . P A 2
C45D C 0.1973(3) 0.2488(3) 0.3042(2) 0.0409(8) Uani 0.4329(9) 1 d DG . P A 2
C44D C 0.2143(2) 0.3100(2) 0.3858(2) 0.0396(8) Uani 0.4329(9) 1 d DG . P A 2
H44D H 0.262038 0.367465 0.416511 0.047 Uiso 0.4329(9) 1 calc R U P A 2
C43D C 0.1616(3) 0.2870(3) 0.4226(2) 0.0391(8) Uani 0.4329(9) 1 d DG . P A 2
C48D C 0.0918(4) 0.2029(4) 0.3776(4) 0.0442(10) Uani 0.4329(9) 1 d DG . P A 2
H48D H 0.055761 0.187208 0.402743 0.053 Uiso 0.4329(9) 1 calc R U P A 2
C47D C 0.0747(6) 0.1417(4) 0.2960(4) 0.0454(8) Uani 0.4329(9) 1 d DG . P A 2
C46D C 0.1274(5) 0.1647(4) 0.2592(3) 0.0450(9) Uani 0.4329(9) 1 d DG . P A 2
H46D H 0.115778 0.122889 0.203420 0.054 Uiso 0.4329(9) 1 calc R U P A 2
C49D C 0.0021(9) 0.0441(8) 0.2459(8) 0.0521(13) Uani 0.4329(9) 1 d D . P A 2
C50D C 0.0035(6) 0.0080(6) 0.3097(6) 0.089(2) Uani 0.4329(9) 1 d D . P A 2
H50D H -0.020092 0.044860 0.346657 0.133 Uiso 0.4329(9) 1 calc R U P A 2
H50E H 0.067382 0.012277 0.345020 0.133 Uiso 0.4329(9) 1 calc R U P A 2
H50F H -0.035807 -0.056380 0.278525 0.133 Uiso 0.4329(9) 1 calc R U P A 2
C51D C 0.012(2) -0.0337(18) 0.1769(13) 0.086(3) Uani 0.4329(9) 1 d D . P A 2
H51D H -0.026279 -0.093136 0.164181 0.129 Uiso 0.4329(9) 1 calc R U P A 2
H51E H 0.077316 -0.031977 0.197963 0.129 Uiso 0.4329(9) 1 calc R U P A 2
H51F H -0.008307 -0.025699 0.124630 0.129 Uiso 0.4329(9) 1 calc R U P A 2
C52D C -0.0832(11) 0.0678(13) 0.2031(7) 0.087(2) Uani 0.4329(9) 1 d D . P A 2
H52D H -0.128083 0.013643 0.149641 0.131 Uiso 0.4329(9) 1 calc R U P A 2
H52E H -0.065811 0.118083 0.190366 0.131 Uiso 0.4329(9) 1 calc R U P A 2
H52F H -0.111232 0.086936 0.241574 0.131 Uiso 0.4329(9) 1 calc R U P A 2
C40D C 0.2493(3) 0.4368(3) 0.5612(3) 0.0442(7) Uani 0.4329(9) 1 d D . P A 2
H40D H 0.285053 0.450626 0.535181 0.053 Uiso 0.4329(9) 1 calc R U P A 2
C41D C 0.1803(6) 0.3556(6) 0.5111(5) 0.0413(9) Uani 0.4329(9) 1 d D . P A 2
C42D C 0.1115(16) 0.3373(13) 0.5385(18) 0.039(2) Uani 0.4329(9) 1 d D . P A 2
N4D N 0.0595(8) 0.3070(7) 0.5561(6) 0.0633(15) Uani 0.4329(9) 1 d D . P A 2
C32D C 0.2787(3) 0.5070(3) 0.6482(3) 0.0418(8) Uani 0.4329(9) 1 d DG . P A 2
C31D C 0.3427(3) 0.5899(3) 0.6748(2) 0.0434(9) Uani 0.4329(9) 1 d DG . P A 2
H31D H 0.363742 0.598256 0.636802 0.052 Uiso 0.4329(9) 1 calc R U P A 2
C30D C 0.3758(4) 0.6604(3) 0.7571(3) 0.0445(9) Uani 0.4329(9) 1 d DG . P A 2
C35D C 0.3450(7) 0.6482(4) 0.8128(3) 0.0498(10) Uani 0.4329(9) 1 d DG . P A 2
H35D H 0.367621 0.696391 0.869020 0.060 Uiso 0.4329(9) 1 calc R U P A 2
C34D C 0.2810(8) 0.5653(6) 0.7861(5) 0.0501(8) Uani 0.4329(9) 1 d DG . P A 2
C33D C 0.2479(6) 0.4947(4) 0.7038(4) 0.0474(9) Uani 0.4329(9) 1 d DG . P A 2
H33D H 0.204165 0.438099 0.685597 0.057 Uiso 0.4329(9) 1 calc R U P A 2
C36D C 0.2473(18) 0.5501(17) 0.8482(12) 0.0670(9) Uani 0.4329(9) 1 d D . P A 2
C37D C 0.182(3) 0.607(2) 0.849(2) 0.106(4) Uani 0.4329(9) 1 d D . P A 2
H37D H 0.145180 0.598722 0.790476 0.159 Uiso 0.4329(9) 1 d R U P A 2
H37E H 0.217991 0.671744 0.887012 0.159 Uiso 0.4329(9) 1 d R U P A 2
H37F H 0.140205 0.586594 0.869190 0.159 Uiso 0.4329(9) 1 d R U P A 2
C38D C 0.328(3) 0.595(3) 0.932(3) 0.123(5) Uani 0.4329(9) 1 d D . P A 2
H38D H 0.308543 0.588141 0.973484 0.184 Uiso 0.4329(9) 1 d R U P A 2
H38E H 0.351059 0.661060 0.949165 0.184 Uiso 0.4329(9) 1 d R U P A 2
H38F H 0.376507 0.567187 0.931405 0.184 Uiso 0.4329(9) 1 d R U P A 2
C39D C 0.193(2) 0.457(2) 0.823(3) 0.099(4) Uani 0.4329(9) 1 d D . P A 2
H39D H 0.234043 0.418950 0.830386 0.148 Uiso 0.4329(9) 1 d R U P A 2
H39E H 0.146275 0.429430 0.762619 0.148 Uiso 0.4329(9) 1 d R U P A 2
H39F H 0.161859 0.459872 0.858739 0.148 Uiso 0.4329(9) 1 d R U P A 2
C27D C 0.4888(3) 0.7643(4) 0.7409(3) 0.0460(7) Uani 0.4329(9) 1 d D . P A 2
H27D H 0.467319 0.712928 0.686709 0.055 Uiso 0.4329(9) 1 calc R U P A 2
C28D C 0.4491(6) 0.7501(5) 0.7876(5) 0.0479(9) Uani 0.4329(9) 1 d D . P A 2
C29D C 0.470(5) 0.822(4) 0.871(3) 0.061(3) Uani 0.4329(9) 1 d D . P A 2
N3D N 0.4869(9) 0.8729(10) 0.9381(8) 0.086(2) Uani 0.4329(9) 1 d D . P A 2
C19D C 0.5588(4) 0.8436(3) 0.7569(3) 0.0448(9) Uani 0.4329(9) 1 d DG . P A 2
C18D C 0.5789(3) 0.8343(3) 0.6897(2) 0.0417(8) Uani 0.4329(9) 1 d DG . P A 2
H18D H 0.546848 0.779659 0.636741 0.050 Uiso 0.4329(9) 1 calc R U P A 2
C17D C 0.6460(4) 0.9048(3) 0.6999(3) 0.0433(8) Uani 0.4329(9) 1 d DG . P A 2
C22D C 0.6929(7) 0.9847(4) 0.7773(5) 0.0624(10) Uani 0.4329(9) 1 d DG . P A 2
H22D H 0.738760 1.032918 0.784258 0.075 Uiso 0.4329(9) 1 calc R U P A 2
C21D C 0.6728(9) 0.9941(5) 0.8445(5) 0.0832(12) Uani 0.4329(9) 1 d DG . P A 2
C20D C 0.6058(7) 0.9235(5) 0.8343(4) 0.0692(12) Uani 0.4329(9) 1 d DG . P A 2
H20D H 0.592034 0.929942 0.880255 0.083 Uiso 0.4329(9) 1 calc R U P A 2
C23D C 0.6970(6) 1.0928(6) 0.9188(6) 0.090(2) Uani 0.4329(9) 1 d D . P A 2
C24D C 0.6251(7) 1.1428(5) 0.9125(5) 0.119(2) Uani 0.4329(9) 1 d D . P A 2
H24D H 0.654654 1.206689 0.957433 0.178 Uiso 0.4329(9) 1 calc R U P A 2
H24E H 0.575802 1.112234 0.920102 0.178 Uiso 0.4329(9) 1 calc R U P A 2
H24F H 0.598451 1.141826 0.856070 0.178 Uiso 0.4329(9) 1 calc R U P A 2
C25D C 0.7889(7) 1.1467(9) 0.9267(7) 0.136(3) Uani 0.4329(9) 1 d D . P A 2
H25D H 0.811764 1.209768 0.972509 0.204 Uiso 0.4329(9) 1 calc R U P A 2
H25E H 0.776588 1.148008 0.872235 0.204 Uiso 0.4329(9) 1 calc R U P A 2
H25F H 0.835905 1.115878 0.940428 0.204 Uiso 0.4329(9) 1 calc R U P A 2
C26D C 0.727(2) 1.077(2) 1.0001(13) 0.091(3) Uani 0.4329(9) 1 d D . P A 2
H26D H 0.765262 1.135686 1.051456 0.137 Uiso 0.4329(9) 1 calc R U P A 2
H26E H 0.763923 1.034139 0.997000 0.137 Uiso 0.4329(9) 1 calc R U P A 2
H26F H 0.672178 1.050810 1.003073 0.137 Uiso 0.4329(9) 1 calc R U P A 2
C14D C 0.6478(3) 0.8126(3) 0.5605(3) 0.0407(7) Uani 0.4329(9) 1 d D . P A 2
H14D H 0.618848 0.761096 0.563829 0.049 Uiso 0.4329(9) 1 calc R U P A 2
C15D C 0.6692(7) 0.8932(5) 0.6272(5) 0.0397(9) Uani 0.4329(9) 1 d D . P A 2
C16D C 0.715(5) 0.9778(12) 0.632(3) 0.0449(16) Uani 0.4329(9) 1 d D . P A 2
N2D N 0.7502(11) 1.0458(6) 0.6376(7) 0.0687(16) Uani 0.4329(9) 1 d D . P A 2
C6D C 0.6604(3) 0.7880(3) 0.4827(2) 0.0373(8) Uani 0.4329(9) 1 d DG . P A 2
C5D C 0.6012(3) 0.7035(2) 0.4138(2) 0.0420(8) Uani 0.4329(9) 1 d DG . P A 2
H5D H 0.558054 0.665019 0.419442 0.050 Uiso 0.4329(9) 1 calc R U P A 2
C4D C 0.6051(3) 0.6754(3) 0.3365(2) 0.0415(8) Uani 0.4329(9) 1 d DG . P A 2
C9D C 0.6682(5) 0.7317(4) 0.3282(3) 0.0443(10) Uani 0.4329(9) 1 d DG . P A 2
H9D H 0.670886 0.712494 0.275386 0.053 Uiso 0.4329(9) 1 calc R U P A 2
C8D C 0.7275(5) 0.8162(4) 0.3971(4) 0.0390(8) Uani 0.4329(9) 1 d DG . P A 2
C7D C 0.7236(4) 0.8444(3) 0.4744(3) 0.0386(10) Uani 0.4329(9) 1 d DG . P A 2
H7D H 0.764035 0.902125 0.521543 0.046 Uiso 0.4329(9) 1 calc R U P A 2
C10D C 0.7978(16) 0.8778(15) 0.3858(14) 0.0442(15) Uani 0.4329(9) 1 d D . P A 2
C11D C 0.869(2) 0.9612(15) 0.4656(16) 0.068(3) Uani 0.4329(9) 1 d D . P A 2
H11D H 0.905334 0.998009 0.450394 0.103 Uiso 0.4329(9) 1 calc R U P A 2
H11E H 0.911071 0.941831 0.504815 0.103 Uiso 0.4329(9) 1 calc R U P A 2
H11F H 0.838311 0.998206 0.493820 0.103 Uiso 0.4329(9) 1 calc R U P A 2
C12D C 0.737(2) 0.907(3) 0.3229(18) 0.0681(16) Uani 0.4329(9) 1 d D . P A 2
H12D H 0.771111 0.927513 0.296585 0.102 Uiso 0.4329(9) 1 calc R U P A 2
H12E H 0.718464 0.958079 0.353233 0.102 Uiso 0.4329(9) 1 calc R U P A 2
H12F H 0.680995 0.855228 0.278103 0.102 Uiso 0.4329(9) 1 calc R U P A 2
C13D C 0.846(3) 0.818(3) 0.346(3) 0.078(2) Uani 0.4329(9) 1 d D . P A 2
H13D H 0.872992 0.846996 0.319584 0.117 Uiso 0.4329(9) 1 calc R U P A 2
H13E H 0.800735 0.757571 0.301918 0.117 Uiso 0.4329(9) 1 calc R U P A 2
H13F H 0.895147 0.810254 0.390347 0.117 Uiso 0.4329(9) 1 calc R U P A 2
N6 N 0.18770(13) 0.73346(14) 0.45881(14) 0.0553(5) Uani 1 1 d . . . . .
C66 C 0.11617(16) 0.75757(18) 0.39635(17) 0.0582(6) Uani 1 1 d . . . . .
H66A H 0.054734 0.733623 0.391735 0.070 Uiso 1 1 calc R U . . .
H66B H 0.132259 0.825441 0.421544 0.070 Uiso 1 1 calc R U . . .
C67 C 0.10681(18) 0.72238(19) 0.30767(17) 0.0665(7) Uani 1 1 d . . . . .
H67A H 0.088352 0.654324 0.280547 0.080 Uiso 1 1 calc R U . . .
H67B H 0.167671 0.745632 0.310957 0.080 Uiso 1 1 calc R U . . .
C68 C 0.03488(18) 0.75255(19) 0.25256(18) 0.0688(7) Uani 1 1 d . . . . .
H68A H -0.025877 0.728942 0.249296 0.083 Uiso 1 1 calc R U . . .
H68B H 0.053187 0.820602 0.280356 0.083 Uiso 1 1 calc R U . . .
C69 C 0.0244(3) 0.7190(3) 0.1632(2) 0.1016(11) Uani 1 1 d . . . . .
H69A H -0.019133 0.744018 0.131929 0.152 Uiso 1 1 calc R U . . .
H69B H 0.000453 0.651609 0.133415 0.152 Uiso 1 1 calc R U . . .
H69C H 0.084964 0.739452 0.166068 0.152 Uiso 1 1 calc R U . . .
C70 C 0.28533(16) 0.77560(18) 0.47396(18) 0.0606(7) Uani 1 1 d . . . . .
H70A H 0.328087 0.749494 0.505653 0.073 Uiso 1 1 calc R U . . .
H70B H 0.284524 0.756114 0.417449 0.073 Uiso 1 1 calc R U . . .
C71 C 0.32441(17) 0.87847(19) 0.5223(2) 0.0689(8) Uani 1 1 d . . . . .
H71A H 0.324978 0.899538 0.578839 0.083 Uiso 1 1 calc R U . . .
H71B H 0.284523 0.906010 0.489998 0.083 Uiso 1 1 calc R U . . .
C72 C 0.42305(18) 0.9104(2) 0.5354(2) 0.0805(9) Uani 1 1 d . . . . .
H72A H 0.460362 0.876365 0.560807 0.097 Uiso 1 1 calc R U . . .
H72B H 0.420996 0.895480 0.478849 0.097 Uiso 1 1 calc R U . . .
C73 C 0.4699(2) 1.0121(2) 0.5928(2) 0.0973(11) Uani 1 1 d . . . . .
H73A H 0.533635 1.028659 0.600930 0.146 Uiso 1 1 calc R U . . .
H73B H 0.471180 1.027573 0.648534 0.146 Uiso 1 1 calc R U . . .
H73C H 0.435412 1.046331 0.566205 0.146 Uiso 1 1 calc R U . . .
C74 C 0.18047(17) 0.77091(19) 0.54167(17) 0.0613(7) Uani 1 1 d . . . . .
H74A H 0.115364 0.745149 0.528319 0.074 Uiso 1 1 calc R U . . .
H74B H 0.194513 0.838465 0.564207 0.074 Uiso 1 1 calc R U . . .
C75 C 0.2436(2) 0.7509(2) 0.61214(19) 0.0788(8) Uani 1 1 d . . . . .
H75A H 0.227664 0.683475 0.591843 0.095 Uiso 1 1 calc R U . . .
H75B H 0.308928 0.774432 0.624896 0.095 Uiso 1 1 calc R U . . .
C76 C 0.2344(2) 0.7951(2) 0.69350(19) 0.0764(8) Uani 1 1 d D . . . .
H76C H 0.291773 0.804916 0.743709 0.092 Uiso 0.138(5) 1 calc R U P B 2
H76D H 0.225408 0.855689 0.701606 0.092 Uiso 0.138(5) 1 calc R U P B 2
H76A H 0.167977 0.787145 0.678308 0.092 Uiso 0.862(5) 1 calc R U P B 1
H76B H 0.257343 0.763853 0.729556 0.092 Uiso 0.862(5) 1 calc R U P B 1
C77 C 0.2883(3) 0.8958(3) 0.7437(3) 0.0939(14) Uani 0.862(5) 1 d D . P B 1
H77A H 0.282350 0.921930 0.796554 0.141 Uiso 0.862(5) 1 calc R U P B 1
H77B H 0.263699 0.927337 0.709085 0.141 Uiso 0.862(5) 1 calc R U P B 1
H77C H 0.353886 0.903850 0.758270 0.141 Uiso 0.862(5) 1 calc R U P B 1
C77D C 0.1579(12) 0.7375(15) 0.6872(15) 0.083(7) Uani 0.138(5) 1 d D . P B 2
H77D H 0.138801 0.773198 0.728927 0.124 Uiso 0.138(5) 1 calc R U P B 2
H77E H 0.175464 0.687387 0.699255 0.124 Uiso 0.138(5) 1 calc R U P B 2
H77F H 0.106282 0.711688 0.629132 0.124 Uiso 0.138(5) 1 calc R U P B 2
C78 C 0.17017(17) 0.63081(17) 0.42237(19) 0.0622(7) Uani 1 1 d . . . . .
H78A H 0.222244 0.618838 0.461338 0.075 Uiso 1 1 calc R U . . .
H78B H 0.171107 0.608806 0.366474 0.075 Uiso 1 1 calc R U . . .
C79 C 0.07980(18) 0.57407(19) 0.4089(2) 0.0713(8) Uani 1 1 d . . . . .
H79A H 0.026788 0.586133 0.371110 0.086 Uiso 1 1 calc R U . . .
H79B H 0.079219 0.592286 0.464790 0.086 Uiso 1 1 calc R U . . .
C80 C 0.0693(2) 0.4720(2) 0.3685(2) 0.0858(9) Uani 1 1 d . . . . .
H80A H 0.057040 0.451635 0.308171 0.103 Uiso 1 1 calc R U . . .
H80B H 0.128540 0.462608 0.399443 0.103 Uiso 1 1 calc R U . . .
C81 C -0.0076(3) 0.4136(3) 0.3703(3) 0.1196(14) Uani 1 1 d . . . . .
H81A H -0.010438 0.348936 0.344439 0.179 Uiso 1 1 calc R U . . .
H81B H -0.066856 0.420651 0.337863 0.179 Uiso 1 1 calc R U . . .
H81C H 0.004301 0.433082 0.429928 0.179 Uiso 1 1 calc R U . . .
P1 P 0.4125(4) 0.5838(4) 0.4804(4) 0.0412(5) Uani 0.738(6) 1 d D . P C 1
O1 O 0.5199(4) 0.6172(9) 0.5167(8) 0.0576(10) Uani 0.738(6) 1 d D . P C 1
H1O H 0.541018 0.574451 0.521369 0.086 Uiso 0.738(6) 1 d R U P C 1
O2 O 0.3844(7) 0.6477(6) 0.5390(5) 0.0537(11) Uani 0.738(6) 1 d D . P C 1
O3 O 0.3795(4) 0.4844(3) 0.4589(5) 0.0632(12) Uani 0.738(6) 1 d D . P C 1
C82 C 0.3708(6) 0.5961(5) 0.3826(3) 0.0546(12) Uani 0.738(6) 1 d D . P C 1
H82 H 0.402569 0.649588 0.383780 0.065 Uiso 0.738(6) 1 calc R U P C 1
C83 C 0.2995(5) 0.5358(4) 0.3106(3) 0.0734(17) Uani 0.738(6) 1 d D . P C 1
H83 H 0.272626 0.480694 0.310173 0.088 Uiso 0.738(6) 1 calc R U P C 1
C84 C 0.2556(4) 0.5427(4) 0.2298(2) 0.0949(18) Uani 0.738(6) 1 d DG . P C 1
C85 C 0.2914(3) 0.6150(4) 0.2176(3) 0.120(2) Uani 0.738(6) 1 d DG . P C 1
H85 H 0.346614 0.663052 0.262590 0.145 Uiso 0.738(6) 1 calc R U P C 1
C86 C 0.2464(4) 0.6171(5) 0.1396(4) 0.168(3) Uani 0.738(6) 1 d DG . P C 1
H86 H 0.270866 0.666597 0.131316 0.201 Uiso 0.738(6) 1 calc R U P C 1
C87 C 0.1656(5) 0.5469(6) 0.0738(3) 0.198(4) Uani 0.738(6) 1 d DG . P C 1
H87 H 0.134847 0.548325 0.020520 0.238 Uiso 0.738(6) 1 calc R U P C 1
C88 C 0.1298(4) 0.4745(5) 0.0860(2) 0.211(4) Uani 0.738(6) 1 d DG . P C 1
H88 H 0.074574 0.426506 0.040996 0.253 Uiso 0.738(6) 1 calc R U P C 1
C89 C 0.1748(4) 0.4724(4) 0.1640(3) 0.153(3) Uani 0.738(6) 1 d DG . P C 1
H89 H 0.150320 0.422959 0.172269 0.183 Uiso 0.738(6) 1 calc R U P C 1
P1D P 0.4231(12) 0.5819(12) 0.4844(10) 0.0412(5) Uani 0.262(6) 1 d D . P C 2
O1D O 0.5318(13) 0.617(3) 0.527(2) 0.0576(10) Uani 0.262(6) 1 d D . P C 2
H1OD H 0.551269 0.572985 0.509766 0.086 Uiso 0.262(6) 1 d R U P C 2
O2D O 0.389(2) 0.6328(18) 0.5439(15) 0.0537(11) Uani 0.262(6) 1 d D . P C 2
O3D O 0.3939(12) 0.4783(11) 0.4428(15) 0.0632(12) Uani 0.262(6) 1 d D . P C 2
C82D C 0.3867(18) 0.6166(16) 0.4004(10) 0.0546(12) Uani 0.262(6) 1 d D . P C 2
H82D H 0.413950 0.679369 0.416618 0.065 Uiso 0.262(6) 1 calc R U P C 2
C83D C 0.3282(15) 0.5663(14) 0.3212(10) 0.0734(17) Uani 0.262(6) 1 d D . P C 2
H83D H 0.303150 0.503489 0.306387 0.088 Uiso 0.262(6) 1 calc R U P C 2
C84D C 0.2931(11) 0.5897(10) 0.2492(7) 0.0949(18) Uani 0.262(6) 1 d DG . P C 2
C85D C 0.3275(10) 0.6775(10) 0.2597(7) 0.120(2) Uani 0.262(6) 1 d DG . P C 2
H85D H 0.373395 0.724247 0.314432 0.145 Uiso 0.262(6) 1 calc R U P C 2
C86D C 0.2946(13) 0.6969(13) 0.1901(10) 0.168(3) Uani 0.262(6) 1 d DG . P C 2
H86D H 0.318081 0.756930 0.197297 0.201 Uiso 0.262(6) 1 calc R U P C 2
C87D C 0.2274(15) 0.6285(15) 0.1100(8) 0.198(4) Uani 0.262(6) 1 d DG . P C 2
H87D H 0.204968 0.641815 0.062442 0.238 Uiso 0.262(6) 1 calc R U P C 2
C88D C 0.1931(15) 0.5408(14) 0.0995(7) 0.211(4) Uani 0.262(6) 1 d DG . P C 2
H88D H 0.147168 0.494015 0.044722 0.253 Uiso 0.262(6) 1 calc R U P C 2
C89D C 0.2259(13) 0.5213(10) 0.1691(8) 0.153(3) Uani 0.262(6) 1 d DG . P C 2
H89D H 0.202481 0.461330 0.161857 0.183 Uiso 0.262(6) 1 calc R U P C 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 131.4(4) . . ?
C2 C1 H1 114.3 . . ?
C4 C1 H1 114.3 . . ?
C1 C2 C3 122.8(5) . . ?
C1 C2 C58 126.6(4) . . ?
C3 C2 C58 107.1(5) . . ?
N1 C3 C2 165.0(9) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C1 115.6(2) . . ?
C9 C4 C1 124.4(2) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C15 120.0(3) . . ?
C7 C6 C15 120.0(3) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C10 118.2(6) . . ?
C7 C8 C10 121.7(7) . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C13 C10 C11 107.9(12) . . ?
C13 C10 C12 109.4(13) . . ?
C11 C10 C12 106.5(11) . . ?
C13 C10 C8 113(2) . . ?
C11 C10 C8 109.8(13) . . ?
C12 C10 C8 109.6(17) . . ?
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 131.8(4) . . ?
C15 C14 H14 114.1 . . ?
C17 C14 H14 114.1 . . ?
C14 C15 C16 122.2(11) . . ?
C14 C15 C6 122.7(4) . . ?
C16 C15 C6 115.1(10) . . ?
N2 C16 C15 175(2) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C14 116.3(3) . . ?
C22 C17 C14 123.7(3) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C28 120.4(3) . . ?
C20 C19 C28 119.5(3) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C23 122.1(4) . . ?
C22 C21 C23 116.4(4) . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C26 112.7(10) . . ?
C24 C23 C21 104.9(6) . . ?
C26 C23 C21 111.2(10) . . ?
C24 C23 C25 105.2(6) . . ?
C26 C23 C25 105.0(9) . . ?
C21 C23 C25 117.9(6) . . ?
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 132.8(4) . . ?
C28 C27 H27 113.6 . . ?
C30 C27 H27 113.6 . . ?
C27 C28 C29 120.0(13) . . ?
C27 C28 C19 123.8(4) . . ?
C29 C28 C19 116.1(13) . . ?
N3 C29 C28 175(6) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C27 115.4(3) . . ?
C35 C30 C27 124.6(3) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C41 118.7(3) . . ?
C31 C32 C41 121.3(3) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C36 119.5(7) . . ?
C33 C34 C36 120.4(7) . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C38 C36 C34 113(2) . . ?
C38 C36 C39 110.5(14) . . ?
C34 C36 C39 108.0(18) . . ?
C38 C36 C37 109.1(14) . . ?
C34 C36 C37 112.0(16) . . ?
C39 C36 C37 103.6(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C43 132.3(4) . . ?
C41 C40 H40 113.8 . . ?
C43 C40 H40 113.8 . . ?
C40 C41 C42 117.4(7) . . ?
C40 C41 C32 124.9(4) . . ?
C42 C41 C32 117.5(7) . . ?
N4 C42 C41 169.4(14) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C40 115.0(2) . . ?
C48 C43 C40 124.9(2) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C54 118.6(3) . . ?
C46 C45 C54 121.4(3) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C49 119.2(4) . . ?
C48 C47 C49 120.2(4) . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C47 117.4(7) . . ?
C50 C49 C51 108.1(8) . . ?
C47 C49 C51 104.4(12) . . ?
C50 C49 C52 109.0(7) . . ?
C47 C49 C52 108.3(8) . . ?
C51 C49 C52 109.5(9) . . ?
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 H51Q 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51Q C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51Q 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 129.9(4) . . ?
C54 C53 H53 115.0 . . ?
C56 C53 H53 115.0 . . ?
C53 C54 C55 123.6(5) . . ?
C53 C54 C45 123.9(4) . . ?
C55 C54 C45 112.3(5) . . ?
N5 C55 C54 175.8(9) . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C53 116.4(2) . . ?
C61 C56 C53 123.2(2) . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 C2 120.0(3) . . ?
C59 C58 C2 119.8(3) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 C62 116.2(4) . . ?
C59 C60 C62 123.8(4) . . ?
C60 C61 C56 120.0 . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
C63 C62 C64 118.2(9) . . ?
C63 C62 C65 103.3(9) . . ?
C64 C62 C65 105.9(7) . . ?
C63 C62 C60 104.2(12) . . ?
C64 C62 C60 108.1(7) . . ?
C65 C62 C60 117.8(8) . . ?
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 131.7(5) . . ?
C2D C1D H1D 114.1 . . ?
C58D C1D H1D 114.1 . . ?
C1D C2D C3D 123.9(7) . . ?
C1D C2D C4D 125.7(6) . . ?
C3D C2D C4D 106.4(6) . . ?
N1D C3D C2D 160.8(12) . . ?
C57D C58D C59D 120.0 . . ?
C57D C58D C1D 116.5(3) . . ?
C59D C58D C1D 123.3(3) . . ?
C58D C57D C56D 120.0 . . ?
C58D C57D H57D 120.0 . . ?
C56D C57D H57D 120.0 . . ?
C61D C56D C57D 120.0 . . ?
C61D C56D C54D 119.1(4) . . ?
C57D C56D C54D 120.8(4) . . ?
C56D C61D C60D 120.0 . . ?
C56D C61D H61D 120.0 . . ?
C60D C61D H61D 120.0 . . ?
C61D C60D C59D 120.0 . . ?
C61D C60D C62D 124.1(6) . . ?
C59D C60D C62D 115.9(6) . . ?
C60D C59D C58D 120.0 . . ?
C60D C59D H59D 120.0 . . ?
C58D C59D H59D 120.0 . . ?
C65D C62D C64D 105.6(10) . . ?
C65D C62D C63D 112.9(12) . . ?
C64D C62D C63D 111.7(10) . . ?
C65D C62D C60D 100.5(10) . . ?
C64D C62D C60D 108.9(9) . . ?
C63D C62D C60D 116.3(16) . . ?
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 132.0(5) . . ?
C54D C53D H53D 114.0 . . ?
C45D C53D H53D 114.0 . . ?
C53D C54D C55D 124.0(7) . . ?
C53D C54D C56D 124.0(6) . . ?
C55D C54D C56D 111.9(7) . . ?
N5D C55D C54D 174.2(12) . . ?
C44D C45D C46D 120.0 . . ?
C44D C45D C53D 116.0(3) . . ?
C46D C45D C53D 124.0(3) . . ?
C43D C44D C45D 120.0 . . ?
C43D C44D H44D 120.0 . . ?
C45D C44D H44D 120.0 . . ?
C44D C43D C48D 120.0 . . ?
C44D C43D C41D 119.1(4) . . ?
C48D C43D C41D 120.9(4) . . ?
C43D C48D C47D 120.0 . . ?
C43D C48D H48D 120.0 . . ?
C47D C48D H48D 120.0 . . ?
C46D C47D C48D 120.0 . . ?
C46D C47D C49D 118.1(6) . . ?
C48D C47D C49D 121.8(6) . . ?
C47D C46D C45D 120.0 . . ?
C47D C46D H46D 120.0 . . ?
C45D C46D H46D 120.0 . . ?
C52D C49D C50D 117.2(11) . . ?
C52D C49D C51D 108.9(13) . . ?
C50D C49D C51D 104.2(10) . . ?
C52D C49D C47D 99.0(11) . . ?
C50D C49D C47D 108.6(9) . . ?
C51D C49D C47D 119.8(16) . . ?
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 131.5(5) . . ?
C41D C40D H40D 114.2 . . ?
C32D C40D H40D 114.2 . . ?
C40D C41D C42D 117.7(10) . . ?
C40D C41D C43D 125.1(6) . . ?
C42D C41D C43D 116.6(10) . . ?
N4D C42D C41D 167(2) . . ?
C31D C32D C33D 120.0 . . ?
C31D C32D C40D 115.8(3) . . ?
C33D C32D C40D 124.1(3) . . ?
C30D C31D C32D 120.0 . . ?
C30D C31D H31D 120.0 . . ?
C32D C31D H31D 120.0 . . ?
C31D C30D C35D 120.0 . . ?
C31D C30D C28D 119.9(4) . . ?
C35D C30D C28D 120.0(4) . . ?
C34D C35D C30D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C30D C35D H35D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D C36D 120.5(9) . . ?
C33D C34D C36D 119.5(9) . . ?
C34D C33D C32D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C38D C36D C39D 116(2) . . ?
C38D C36D C37D 107.4(19) . . ?
C39D C36D C37D 105.9(17) . . ?
C38D C36D C34D 106(3) . . ?
C39D C36D C34D 119(3) . . ?
C37D C36D C34D 102(2) . . ?
C36D C37D H37D 109.6 . . ?
C36D C37D H37E 109.3 . . ?
H37D C37D H37E 109.5 . . ?
C36D C37D H37F 109.6 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
C36D C38D H38D 108.3 . . ?
C36D C38D H38E 110.2 . . ?
H38D C38D H38E 109.5 . . ?
C36D C38D H38F 109.9 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
C36D C39D H39D 109.9 . . ?
C36D C39D H39E 108.9 . . ?
H39D C39D H39E 109.5 . . ?
C36D C39D H39F 109.6 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C28D C27D C19D 132.9(5) . . ?
C28D C27D H27D 113.5 . . ?
C19D C27D H27D 113.5 . . ?
C27D C28D C29D 121.7(18) . . ?
C27D C28D C30D 123.8(6) . . ?
C29D C28D C30D 114.4(18) . . ?
N3D C29D C28D 175(8) . . ?
C18D C19D C20D 120.0 . . ?
C18D C19D C27D 116.1(4) . . ?
C20D C19D C27D 123.9(4) . . ?
C19D C18D C17D 120.0 . . ?
C19D C18D H18D 120.0 . . ?
C17D C18D H18D 120.0 . . ?
C22D C17D C18D 120.0 . . ?
C22D C17D C15D 120.3(4) . . ?
C18D C17D C15D 119.7(4) . . ?
C17D C22D C21D 120.0 . . ?
C17D C22D H22D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C20D C21D C22D 120.0 . . ?
C20D C21D C23D 116.2(6) . . ?
C22D C21D C23D 120.4(6) . . ?
C21D C20D C19D 120.0 . . ?
C21D C20D H20D 120.0 . . ?
C19D C20D H20D 120.0 . . ?
C24D C23D C26D 110.9(11) . . ?
C24D C23D C25D 113.9(9) . . ?
C26D C23D C25D 105.4(12) . . ?
C24D C23D C21D 120.1(9) . . ?
C26D C23D C21D 103.2(13) . . ?
C25D C23D C21D 101.9(8) . . ?
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 132.5(5) . . ?
C15D C14D H14D 113.7 . . ?
C6D C14D H14D 113.7 . . ?
C14D C15D C16D 120.2(14) . . ?
C14D C15D C17D 124.7(6) . . ?
C16D C15D C17D 115.0(15) . . ?
N2D C16D C15D 178(3) . . ?
C5D C6D C7D 120.0 . . ?
C5D C6D C14D 115.4(3) . . ?
C7D C6D C14D 124.5(3) . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C5D C4D C9D 120.0 . . ?
C5D C4D C2D 119.1(4) . . ?
C9D C4D C2D 120.9(4) . . ?
C8D C9D C4D 120.0 . . ?
C8D C9D H9D 120.0 . . ?
C4D C9D H9D 120.0 . . ?
C9D C8D C7D 120.0 . . ?
C9D C8D C10D 118.7(8) . . ?
C7D C8D C10D 121.3(8) . . ?
C8D C7D C6D 120.0 . . ?
C8D C7D H7D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
C11D C10D C13D 109.3(15) . . ?
C11D C10D C12D 109.7(15) . . ?
C13D C10D C12D 109.8(17) . . ?
C11D C10D C8D 116.3(18) . . ?
C13D C10D C8D 108(3) . . ?
C12D C10D C8D 104(2) . . ?
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 . . ?
C78 N6 C74 111.11(19) . . ?
C78 N6 C66 111.00(19) . . ?
C74 N6 C66 107.11(17) . . ?
C78 N6 C70 106.31(18) . . ?
C74 N6 C70 111.02(19) . . ?
C66 N6 C70 110.34(18) . . ?
C67 C66 N6 116.6(2) . . ?
C67 C66 H66A 108.1 . . ?
N6 C66 H66A 108.1 . . ?
C67 C66 H66B 108.1 . . ?
N6 C66 H66B 108.1 . . ?
H66A C66 H66B 107.3 . . ?
C66 C67 C68 111.4(2) . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C69 C68 C67 112.8(3) . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C67 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
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 116.3(2) . . ?
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 110.5(2) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C71 112.7(3) . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
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 115.8(2) . . ?
N6 C74 H74A 108.3 . . ?
C75 C74 H74A 108.3 . . ?
N6 C74 H74B 108.3 . . ?
C75 C74 H74B 108.3 . . ?
H74A C74 H74B 107.4 . . ?
C76 C75 C74 111.6(2) . . ?
C76 C75 H75A 109.3 . . ?
C74 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C74 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C77D C76 C75 109.4(10) . . ?
C77 C76 C75 111.4(3) . . ?
C77D C76 H76C 109.8 . . ?
C75 C76 H76C 109.8 . . ?
C77D C76 H76D 109.8 . . ?
C75 C76 H76D 109.8 . . ?
H76C C76 H76D 108.2 . . ?
C77 C76 H76A 109.3 . . ?
C75 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C77D H77D 109.5 . . ?
C76 C77D H77E 109.5 . . ?
H77D C77D H77E 109.5 . . ?
C76 C77D H77F 109.5 . . ?
H77D C77D H77F 109.5 . . ?
H77E C77D H77F 109.5 . . ?
N6 C78 C79 116.1(2) . . ?
N6 C78 H78A 108.3 . . ?
C79 C78 H78A 108.3 . . ?
N6 C78 H78B 108.3 . . ?
C79 C78 H78B 108.3 . . ?
H78A C78 H78B 107.4 . . ?
C78 C79 C80 110.4(2) . . ?
C78 C79 H79A 109.6 . . ?
C80 C79 H79A 109.6 . . ?
C78 C79 H79B 109.6 . . ?
C80 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C81 C80 C79 113.0(3) . . ?
C81 C80 H80A 109.0 . . ?
C79 C80 H80A 109.0 . . ?
C81 C80 H80B 109.0 . . ?
C79 C80 H80B 109.0 . . ?
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 . . ?
O2 P1 O3 115.8(5) . . ?
O2 P1 O1 109.9(6) . . ?
O3 P1 O1 110.3(5) . . ?
O2 P1 C82 107.8(4) . . ?
O3 P1 C82 109.4(4) . . ?
O1 P1 C82 102.8(5) . . ?
P1 O1 H1O 109.2 . . ?
C83 C82 P1 123.8(5) . . ?
C83 C82 H82 118.1 . . ?
P1 C82 H82 118.1 . . ?
C82 C83 C84 127.9(5) . . ?
C82 C83 H83 116.0 . . ?
C84 C83 H83 116.0 . . ?
C85 C84 C89 120.0 . . ?
C85 C84 C83 123.0(3) . . ?
C89 C84 C83 117.0(3) . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 C84 120.0 . . ?
C88 C89 H89 120.0 . . ?
C84 C89 H89 120.0 . . ?
O2D P1D O3D 120.6(15) . . ?
O2D P1D O1D 110.8(17) . . ?
O3D P1D O1D 107.2(15) . . ?
O2D P1D C82D 105.3(13) . . ?
O3D P1D C82D 107.8(13) . . ?
O1D P1D C82D 103.7(14) . . ?
P1D O1D H1OD 109.1 . . ?
C83D C82D P1D 127.3(17) . . ?
C83D C82D H82D 116.3 . . ?
P1D C82D H82D 116.3 . . ?
C82D C83D C84D 130.6(16) . . ?
C82D C83D H83D 114.7 . . ?
C84D C83D H83D 114.7 . . ?
C85D C84D C89D 120.0 . . ?
C85D C84D C83D 121.3(9) . . ?
C89D C84D C83D 118.6(9) . . ?
C86D C85D C84D 120.0 . . ?
C86D C85D H85D 120.0 . . ?
C84D C85D H85D 120.0 . . ?
C85D C86D C87D 120.0 . . ?
C85D C86D H86D 120.0 . . ?
C87D C86D H86D 120.0 . . ?
C88D C87D C86D 120.0 . . ?
C88D C87D H87D 120.0 . . ?
C86D C87D H87D 120.0 . . ?
C87D C88D C89D 120.0 . . ?
C87D C88D H88D 120.0 . . ?
C89D C88D H88D 120.0 . . ?
C88D C89D C84D 120.0 . . ?
C88D C89D H89D 120.0 . . ?
C84D C89D H89D 120.0 . . ?
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 1.342(6) . ?
C1 C4 1.462(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.452(8) . ?
C2 C58 1.496(5) . ?
C3 N1 1.124(6) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C15 1.517(5) . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C10 1.560(8) . ?
C9 H9 0.9500 . ?
C10 C13 1.520(14) . ?
C10 C11 1.540(14) . ?
C10 C12 1.546(13) . ?
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 1.349(5) . ?
C14 C17 1.466(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.446(10) . ?
C16 N2 1.148(8) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C28 1.520(5) . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 C23 1.582(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.500(9) . ?
C23 C26 1.523(11) . ?
C23 C25 1.587(9) . ?
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(6) . ?
C27 C30 1.493(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.455(11) . ?
C29 N3 1.139(11) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 C41 1.495(5) . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 C36 1.553(8) . ?
C35 H35 0.9500 . ?
C36 C38 1.516(16) . ?
C36 C39 1.567(16) . ?
C36 C37 1.597(16) . ?
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 1.360(6) . ?
C40 C43 1.453(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.440(9) . ?
C42 N4 1.147(8) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 C54 1.500(5) . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 C49 1.553(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.532(10) . ?
C49 C51 1.553(11) . ?
C49 C52 1.557(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51Q 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.335(6) . ?
C53 C56 1.474(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.462(7) . ?
C55 N5 1.119(6) . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 C62 1.563(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.515(11) . ?
C62 C64 1.526(11) . ?
C62 C65 1.538(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 1.335(7) . ?
C1D C58D 1.456(5) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.445(10) . ?
C2D C4D 1.497(7) . ?
C3D N1D 1.129(8) . ?
C58D C57D 1.3900 . ?
C58D C59D 1.3900 . ?
C57D C56D 1.3900 . ?
C57D H57D 0.9500 . ?
C56D C61D 1.3900 . ?
C56D C54D 1.506(7) . ?
C61D C60D 1.3900 . ?
C61D H61D 0.9500 . ?
C60D C59D 1.3900 . ?
C60D C62D 1.564(10) . ?
C59D H59D 0.9500 . ?
C62D C65D 1.532(13) . ?
C62D C64D 1.533(13) . ?
C62D C63D 1.562(13) . ?
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 1.317(7) . ?
C53D C45D 1.473(5) . ?
C53D H53D 0.9500 . ?
C54D C55D 1.458(9) . ?
C55D N5D 1.150(9) . ?
C45D C44D 1.3900 . ?
C45D C46D 1.3900 . ?
C44D C43D 1.3900 . ?
C44D H44D 0.9500 . ?
C43D C48D 1.3900 . ?
C43D C41D 1.517(7) . ?
C48D C47D 1.3900 . ?
C48D H48D 0.9500 . ?
C47D C46D 1.3900 . ?
C47D C49D 1.556(10) . ?
C46D H46D 0.9500 . ?
C49D C52D 1.506(13) . ?
C49D C50D 1.519(12) . ?
C49D C51D 1.536(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 1.351(7) . ?
C40D C32D 1.459(6) . ?
C40D H40D 0.9500 . ?
C41D C42D 1.449(11) . ?
C42D N4D 1.145(10) . ?
C32D C31D 1.3900 . ?
C32D C33D 1.3900 . ?
C31D C30D 1.3900 . ?
C31D H31D 0.9500 . ?
C30D C35D 1.3900 . ?
C30D C28D 1.529(7) . ?
C35D C34D 1.3900 . ?
C35D H35D 0.9500 . ?
C34D C33D 1.3900 . ?
C34D C36D 1.553(10) . ?
C33D H33D 0.9500 . ?
C36D C38D 1.45(2) . ?
C36D C39D 1.47(2) . ?
C36D C37D 1.51(2) . ?
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 1.342(7) . ?
C27D C19D 1.472(6) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.450(13) . ?
C29D N3D 1.137(12) . ?
C19D C18D 1.3900 . ?
C19D C20D 1.3900 . ?
C18D C17D 1.3900 . ?
C18D H18D 0.9500 . ?
C17D C22D 1.3900 . ?
C17D C15D 1.514(7) . ?
C22D C21D 1.3900 . ?
C22D H22D 0.9500 . ?
C21D C20D 1.3900 . ?
C21D C23D 1.582(9) . ?
C20D H20D 0.9500 . ?
C23D C24D 1.513(11) . ?
C23D C26D 1.556(14) . ?
C23D C25D 1.568(11) . ?
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 1.336(8) . ?
C14D C6D 1.478(5) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.444(12) . ?
C16D N2D 1.138(11) . ?
C6D C5D 1.3900 . ?
C6D C7D 1.3900 . ?
C5D C4D 1.3900 . ?
C5D H5D 0.9500 . ?
C4D C9D 1.3900 . ?
C9D C8D 1.3900 . ?
C9D H9D 0.9500 . ?
C8D C7D 1.3900 . ?
C8D C10D 1.562(10) . ?
C7D H7D 0.9500 . ?
C10D C11D 1.501(18) . ?
C10D C13D 1.505(18) . ?
C10D C12D 1.513(18) . ?
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 C78 1.509(3) . ?
N6 C74 1.516(3) . ?
N6 C66 1.527(3) . ?
N6 C70 1.529(3) . ?
C66 C67 1.495(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.521(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.501(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.499(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.526(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.505(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.521(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.517(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77D 1.405(15) . ?
C76 C77 1.501(5) . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77D H77D 0.9800 . ?
C77D H77E 0.9800 . ?
C77D H77F 0.9800 . ?
C78 C79 1.519(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.521(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.501(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
P1 O2 1.483(5) . ?
P1 O3 1.498(5) . ?
P1 O1 1.556(5) . ?
P1 C82 1.808(5) . ?
O1 H1O 0.8400 . ?
C82 C83 1.304(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.474(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 C87 1.3900 . ?
C86 H86 0.9500 . ?
C87 C88 1.3900 . ?
C87 H87 0.9500 . ?
C88 C89 1.3900 . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
P1D O2D 1.474(14) . ?
P1D O3D 1.507(13) . ?
P1D O1D 1.567(13) . ?
P1D C82D 1.795(14) . ?
O1D H1OD 0.8400 . ?
C82D C83D 1.281(14) . ?
C82D H82D 0.9500 . ?
C83D C84D 1.475(12) . ?
C83D H83D 0.9500 . ?
C84D C85D 1.3900 . ?
C84D C89D 1.3900 . ?
C85D C86D 1.3900 . ?
C85D H85D 0.9500 . ?
C86D C87D 1.3900 . ?
C86D H86D 0.9500 . ?
C87D C88D 1.3900 . ?
C87D H87D 0.9500 . ?
C88D C89D 1.3900 . ?
C88D H88D 0.9500 . ?
C89D H89D 0.9500 . ?
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
C66 H66A N4D^b 0.99 2.54 3.475(10) 156.6 2_566 yes
C70 H70A O2^a 0.99 2.19 3.134(6) 159.9 . yes
C70 H70A O2D^b 0.99 2.48 3.43(2) 159.3 . yes
C71 H71B N2D^b 0.99 2.69 3.536(14) 143.8 2_676 yes
C74 H74A N4^a 0.99 2.39 3.337(9) 160.3 2_566 yes
C74 H74A N4D^b 0.99 2.52 3.455(12) 156.7 2_566 yes
C78 H78A O2^a 0.99 2.37 3.266(10) 149.6 . yes
C78 H78A O2D^b 0.99 2.51 3.44(3) 155.4 . yes
O1^a H1O^a O3^a 0.84 1.73 2.533(12) 159.3 2_666 yes
O1D^b H1OD^b O3D^b 0.84 1.57 2.21(4) 131.4 2_666 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 -21.4(12) . . . . ?
C4 C1 C2 C58 -177.4(5) . . . . ?
C1 C2 C3 N1 170(3) . . . . ?
C58 C2 C3 N1 -30(3) . . . . ?
C2 C1 C4 C5 158.0(6) . . . . ?
C2 C1 C4 C9 -21.7(8) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C1 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C15 178.8(5) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C15 C6 C7 C8 -178.8(5) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C10 176.6(11) . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C10 C8 C9 C4 -176.7(11) . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C1 C4 C9 C8 179.7(4) . . . . ?
C9 C8 C10 C13 -53.4(13) . . . . ?
C7 C8 C10 C13 130.0(13) . . . . ?
C9 C8 C10 C11 -174.2(9) . . . . ?
C7 C8 C10 C11 9.1(17) . . . . ?
C9 C8 C10 C12 69.2(12) . . . . ?
C7 C8 C10 C12 -107.5(12) . . . . ?
C17 C14 C15 C16 -2(3) . . . . ?
C17 C14 C15 C6 -179.5(5) . . . . ?
C5 C6 C15 C14 13.0(9) . . . . ?
C7 C6 C15 C14 -168.2(5) . . . . ?
C5 C6 C15 C16 -164(3) . . . . ?
C7 C6 C15 C16 14(3) . . . . ?
C15 C14 C17 C18 163.1(6) . . . . ?
C15 C14 C17 C22 -18.0(7) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C14 C17 C18 C19 178.9(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C28 -177.1(5) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C28 C19 C20 C21 177.2(5) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C23 -165.5(9) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C23 C21 C22 C17 166.3(8) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C14 C17 C22 C21 -178.8(4) . . . . ?
C20 C21 C23 C24 -127.5(6) . . . . ?
C22 C21 C23 C24 66.5(7) . . . . ?
C20 C21 C23 C26 -5.3(11) . . . . ?
C22 C21 C23 C26 -171.3(8) . . . . ?
C20 C21 C23 C25 115.9(6) . . . . ?
C22 C21 C23 C25 -50.1(8) . . . . ?
C30 C27 C28 C29 -1(4) . . . . ?
C30 C27 C28 C19 -179.9(5) . . . . ?
C18 C19 C28 C27 2.8(9) . . . . ?
C20 C19 C28 C27 -174.4(6) . . . . ?
C18 C19 C28 C29 -176(3) . . . . ?
C20 C19 C28 C29 7(4) . . . . ?
C28 C27 C30 C31 169.9(5) . . . . ?
C28 C27 C30 C35 -11.5(7) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C27 C30 C31 C32 178.6(4) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C41 -178.7(5) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C41 C32 C33 C34 178.7(5) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C36 176.5(13) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C36 C34 C35 C30 -176.5(12) . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C27 C30 C35 C34 -178.5(4) . . . . ?
C35 C34 C36 C38 -58.1(15) . . . . ?
C33 C34 C36 C38 125.4(12) . . . . ?
C35 C34 C36 C39 179.2(11) . . . . ?
C33 C34 C36 C39 2.7(17) . . . . ?
C35 C34 C36 C37 65.8(14) . . . . ?
C33 C34 C36 C37 -110.7(13) . . . . ?
C43 C40 C41 C42 6.6(15) . . . . ?
C43 C40 C41 C32 -178.5(5) . . . . ?
C33 C32 C41 C40 -160.9(6) . . . . ?
C31 C32 C41 C40 17.8(10) . . . . ?
C33 C32 C41 C42 14.1(13) . . . . ?
C31 C32 C41 C42 -167.2(11) . . . . ?
C40 C41 C42 N4 -139(12) . . . . ?
C32 C41 C42 N4 45(13) . . . . ?
C41 C40 C43 C44 163.8(6) . . . . ?
C41 C40 C43 C48 -14.6(7) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C40 C43 C44 C45 -178.5(3) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C54 178.9(4) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C54 C45 C46 C47 -178.9(5) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C49 170.8(8) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C49 C47 C48 C43 -170.7(8) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C40 C43 C48 C47 178.3(4) . . . . ?
C46 C47 C49 C50 178.9(6) . . . . ?
C48 C47 C49 C50 -10.3(11) . . . . ?
C46 C47 C49 C51 59.3(8) . . . . ?
C48 C47 C49 C51 -129.9(6) . . . . ?
C46 C47 C49 C52 -57.3(8) . . . . ?
C48 C47 C49 C52 113.5(8) . . . . ?
C56 C53 C54 C55 -0.2(11) . . . . ?
C56 C53 C54 C45 -174.0(5) . . . . ?
C44 C45 C54 C53 24.9(9) . . . . ?
C46 C45 C54 C53 -156.2(6) . . . . ?
C44 C45 C54 C55 -149.5(5) . . . . ?
C46 C45 C54 C55 29.3(8) . . . . ?
C54 C53 C56 C57 150.9(6) . . . . ?
C54 C53 C56 C61 -21.8(7) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C53 C56 C57 C58 -173.0(3) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C56 C57 C58 C2 175.7(5) . . . . ?
C1 C2 C58 C57 8.3(11) . . . . ?
C3 C2 C58 C57 -150.8(5) . . . . ?
C1 C2 C58 C59 -176.0(7) . . . . ?
C3 C2 C58 C59 24.9(8) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C2 C58 C59 C60 -175.7(5) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 C62 179.4(8) . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C62 C60 C61 C56 -179.5(8) . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C53 C56 C61 C60 172.5(4) . . . . ?
C61 C60 C62 C63 -156.2(7) . . . . ?
C59 C60 C62 C63 24.4(10) . . . . ?
C61 C60 C62 C64 77.2(8) . . . . ?
C59 C60 C62 C64 -102.2(7) . . . . ?
C61 C60 C62 C65 -42.5(10) . . . . ?
C59 C60 C62 C65 138.0(6) . . . . ?
C58D C1D C2D C3D -27.6(17) . . . . ?
C58D C1D C2D C4D 177.8(7) . . . . ?
C1D C2D C3D N1D -174(3) . . . . ?
C4D C2D C3D N1D -16(4) . . . . ?
C2D C1D C58D C57D -155.0(9) . . . . ?
C2D C1D C58D C59D 19.9(11) . . . . ?
C59D C58D C57D C56D 0.0 . . . . ?
C1D C58D C57D C56D 175.0(5) . . . . ?
C58D C57D C56D C61D 0.0 . . . . ?
C58D C57D C56D C54D -175.7(7) . . . . ?
C57D C56D C61D C60D 0.0 . . . . ?
C54D C56D C61D C60D 175.7(7) . . . . ?
C56D C61D C60D C59D 0.0 . . . . ?
C56D C61D C60D C62D -178.9(11) . . . . ?
C61D C60D C59D C58D 0.0 . . . . ?
C62D C60D C59D C58D 179.0(10) . . . . ?
C57D C58D C59D C60D 0.0 . . . . ?
C1D C58D C59D C60D -174.7(5) . . . . ?
C61D C60D C62D C65D -8.9(12) . . . . ?
C59D C60D C62D C65D 172.2(7) . . . . ?
C61D C60D C62D C64D 101.7(9) . . . . ?
C59D C60D C62D C64D -77.2(10) . . . . ?
C61D C60D C62D C63D -131.0(11) . . . . ?
C59D C60D C62D C63D 50.1(14) . . . . ?
C45D C53D C54D C55D -5.3(16) . . . . ?
C45D C53D C54D C56D 175.3(6) . . . . ?
C61D C56D C54D C53D -175.8(8) . . . . ?
C57D C56D C54D C53D -0.1(13) . . . . ?
C61D C56D C54D C55D 4.8(11) . . . . ?
C57D C56D C54D C55D -179.5(7) . . . . ?
C54D C53D C45D C44D -169.5(8) . . . . ?
C54D C53D C45D C46D 9.3(10) . . . . ?
C46D C45D C44D C43D 0.0 . . . . ?
C53D C45D C44D C43D 178.8(5) . . . . ?
C45D C44D C43D C48D 0.0 . . . . ?
C45D C44D C43D C41D -178.9(7) . . . . ?
C44D C43D C48D C47D 0.0 . . . . ?
C41D C43D C48D C47D 178.9(7) . . . . ?
C43D C48D C47D C46D 0.0 . . . . ?
C43D C48D C47D C49D 175.7(11) . . . . ?
C48D C47D C46D C45D 0.0 . . . . ?
C49D C47D C46D C45D -175.8(10) . . . . ?
C44D C45D C46D C47D 0.0 . . . . ?
C53D C45D C46D C47D -178.7(5) . . . . ?
C46D C47D C49D C52D -96.7(9) . . . . ?
C48D C47D C49D C52D 87.5(10) . . . . ?
C46D C47D C49D C50D 140.5(8) . . . . ?
C48D C47D C49D C50D -35.2(13) . . . . ?
C46D C47D C49D C51D 21.1(14) . . . . ?
C48D C47D C49D C51D -154.6(10) . . . . ?
C32D C40D C41D C42D 12(2) . . . . ?
C32D C40D C41D C43D -176.6(7) . . . . ?
C44D C43D C41D C40D -4.5(13) . . . . ?
C48D C43D C41D C40D 176.6(8) . . . . ?
C44D C43D C41D C42D 167.1(16) . . . . ?
C48D C43D C41D C42D -11.7(18) . . . . ?
C40D C41D C42D N4D -136(12) . . . . ?
C43D C41D C42D N4D 52(14) . . . . ?
C41D C40D C32D C31D -169.2(8) . . . . ?
C41D C40D C32D C33D 11.7(11) . . . . ?
C33D C32D C31D C30D 0.0 . . . . ?
C40D C32D C31D C30D -179.1(5) . . . . ?
C32D C31D C30D C35D 0.0 . . . . ?
C32D C31D C30D C28D 177.5(7) . . . . ?
C31D C30D C35D C34D 0.0 . . . . ?
C28D C30D C35D C34D -177.5(7) . . . . ?
C30D C35D C34D C33D 0.0 . . . . ?
C30D C35D C34D C36D 179.0(17) . . . . ?
C35D C34D C33D C32D 0.0 . . . . ?
C36D C34D C33D C32D -179.0(17) . . . . ?
C31D C32D C33D C34D 0.0 . . . . ?
C40D C32D C33D C34D 179.0(6) . . . . ?
C35D C34D C36D C38D -37(2) . . . . ?
C33D C34D C36D C38D 141.6(16) . . . . ?
C35D C34D C36D C39D -169.3(17) . . . . ?
C33D C34D C36D C39D 10(3) . . . . ?
C35D C34D C36D C37D 75.0(17) . . . . ?
C33D C34D C36D C37D -106.1(17) . . . . ?
C19D C27D C28D C29D 2(5) . . . . ?
C19D C27D C28D C30D 179.6(7) . . . . ?
C31D C30D C28D C27D -3.8(12) . . . . ?
C35D C30D C28D C27D 173.7(8) . . . . ?
C31D C30D C28D C29D 173(5) . . . . ?
C35D C30D C28D C29D -9(5) . . . . ?
C28D C27D C19D C18D -176.2(8) . . . . ?
C28D C27D C19D C20D 5.5(10) . . . . ?
C20D C19D C18D C17D 0.0 . . . . ?
C27D C19D C18D C17D -178.3(5) . . . . ?
C19D C18D C17D C22D 0.0 . . . . ?
C19D C18D C17D C15D 178.5(7) . . . . ?
C18D C17D C22D C21D 0.0 . . . . ?
C15D C17D C22D C21D -178.5(7) . . . . ?
C17D C22D C21D C20D 0.0 . . . . ?
C17D C22D C21D C23D -158.5(12) . . . . ?
C22D C21D C20D C19D 0.0 . . . . ?
C23D C21D C20D C19D 159.4(11) . . . . ?
C18D C19D C20D C21D 0.0 . . . . ?
C27D C19D C20D C21D 178.2(6) . . . . ?
C20D C21D C23D C24D -66.9(11) . . . . ?
C22D C21D C23D C24D 92.5(10) . . . . ?
C20D C21D C23D C26D 57.1(13) . . . . ?
C22D C21D C23D C26D -143.6(12) . . . . ?
C20D C21D C23D C25D 166.2(8) . . . . ?
C22D C21D C23D C25D -34.5(12) . . . . ?
C6D C14D C15D C16D -1(4) . . . . ?
C6D C14D C15D C17D 176.8(6) . . . . ?
C22D C17D C15D C14D 161.2(9) . . . . ?
C18D C17D C15D C14D -17.3(13) . . . . ?
C22D C17D C15D C16D -21(4) . . . . ?
C18D C17D C15D C16D 160(4) . . . . ?
C15D C14D C6D C5D -157.4(8) . . . . ?
C15D C14D C6D C7D 20.2(10) . . . . ?
C7D C6D C5D C4D 0.0 . . . . ?
C14D C6D C5D C4D 177.7(4) . . . . ?
C6D C5D C4D C9D 0.0 . . . . ?
C6D C5D C4D C2D -179.6(7) . . . . ?
C1D C2D C4D C5D -25.9(15) . . . . ?
C3D C2D C4D C5D 175.8(6) . . . . ?
C1D C2D C4D C9D 154.5(9) . . . . ?
C3D C2D C4D C9D -3.8(11) . . . . ?
C5D C4D C9D C8D 0.0 . . . . ?
C2D C4D C9D C8D 179.6(7) . . . . ?
C4D C9D C8D C7D 0.0 . . . . ?
C4D C9D C8D C10D 179.8(15) . . . . ?
C9D C8D C7D C6D 0.0 . . . . ?
C10D C8D C7D C6D -179.8(15) . . . . ?
C5D C6D C7D C8D 0.0 . . . . ?
C14D C6D C7D C8D -177.5(5) . . . . ?
C9D C8D C10D C11D -171.1(14) . . . . ?
C7D C8D C10D C11D 9(3) . . . . ?
C9D C8D C10D C13D -48.2(18) . . . . ?
C7D C8D C10D C13D 131.7(17) . . . . ?
C9D C8D C10D C12D 68.3(16) . . . . ?
C7D C8D C10D C12D -111.9(16) . . . . ?
C78 N6 C66 C67 -55.1(3) . . . . ?
C74 N6 C66 C67 -176.5(2) . . . . ?
C70 N6 C66 C67 62.5(3) . . . . ?
N6 C66 C67 C68 -178.9(2) . . . . ?
C66 C67 C68 C69 179.5(2) . . . . ?
C78 N6 C70 C71 -171.2(2) . . . . ?
C74 N6 C70 C71 -50.2(3) . . . . ?
C66 N6 C70 C71 68.4(3) . . . . ?
N6 C70 C71 C72 178.0(2) . . . . ?
C70 C71 C72 C73 -173.0(3) . . . . ?
C78 N6 C74 C75 56.2(3) . . . . ?
C66 N6 C74 C75 177.6(2) . . . . ?
C70 N6 C74 C75 -61.9(3) . . . . ?
N6 C74 C75 C76 177.3(2) . . . . ?
C74 C75 C76 C77D 83.8(9) . . . . ?
C74 C75 C76 C77 -79.1(3) . . . . ?
C74 N6 C78 C79 54.1(3) . . . . ?
C66 N6 C78 C79 -65.0(3) . . . . ?
C70 N6 C78 C79 175.0(2) . . . . ?
N6 C78 C79 C80 177.6(2) . . . . ?
C78 C79 C80 C81 168.0(3) . . . . ?
O2 P1 C82 C83 -105.3(9) . . . . ?
O3 P1 C82 C83 21.4(10) . . . . ?
O1 P1 C82 C83 138.6(10) . . . . ?
P1 C82 C83 C84 174.7(7) . . . . ?
C82 C83 C84 C85 5.8(12) . . . . ?
C82 C83 C84 C89 -174.3(8) . . . . ?
C89 C84 C85 C86 0.0 . . . . ?
C83 C84 C85 C86 180.0(6) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C88 C89 C84 0.0 . . . . ?
C85 C84 C89 C88 0.0 . . . . ?
C83 C84 C89 C88 -180.0(5) . . . . ?
O2D P1D C82D C83D -115(3) . . . . ?
O3D P1D C82D C83D 15(3) . . . . ?
O1D P1D C82D C83D 129(3) . . . . ?
P1D C82D C83D C84D 178(2) . . . . ?
C82D C83D C84D C85D 4(4) . . . . ?
C82D C83D C84D C89D -177(3) . . . . ?
C89D C84D C85D C86D 0.0 . . . . ?
C83D C84D C85D C86D 178.5(19) . . . . ?
C84D C85D C86D C87D 0.0 . . . . ?
C85D C86D C87D C88D 0.0 . . . . ?
C86D C87D C88D C89D 0.0 . . . . ?
C87D C88D C89D C84D 0.0 . . . . ?
C85D C84D C89D C88D 0.0 . . . . ?
C83D C84D C89D C88D -178.6(19) . . . . ?
