#------------------------------------------------------------------------------
#$Date: 2019-09-18 21:32:40 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/10/7201090.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_7201090
loop_
_publ_author_name
'Yang, Li-Zi'
'Li, Yu'
'Jiang, Long'
'Feng, Xiao-Long'
'Lu, Tong-Bu'
_publ_section_title
;
 Size and temperature dependent encapsulation of tetrahedral anions by a
 protonated cryptand host
;
_journal_coden_ASTM              CRECF4
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2375
_journal_page_last               2380
_journal_paper_doi               10.1039/b904838c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C72 H204 N16 O88 P16'
_chemical_formula_weight         3198.03
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.427(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.602(2)
_cell_length_b                   18.921(2)
_cell_length_c                   23.048(3)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      2.19
_cell_volume                     6868.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32751
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1828
_refine_ls_number_reflns         19276
_refine_ls_number_restraints     783
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.1100
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0106P)²+90.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2590
_reflns_number_gt                12701
_reflns_number_total             19276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B904838C.txt
_cod_data_source_block           l801131m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7201090
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.020(2) 0.5810(10) 0.5004(18) 0.041(3) Uani 0.321(12) 1 d PDU A 1
H1A H -0.0690 0.5505 0.4982 0.049 Uiso 0.321(12) 1 calc PR A 1
H1B H -0.0084 0.5767 0.4609 0.049 Uiso 0.321(12) 1 calc PR A 1
C2 C -0.0432(7) 0.6566(6) 0.5081(6) 0.042(2) Uani 0.321(12) 1 d PDU A 1
H2C H -0.0667 0.6583 0.5426 0.051 Uiso 0.321(12) 1 calc PR A 1
H2D H -0.0894 0.6705 0.4708 0.051 Uiso 0.321(12) 1 calc PR A 1
C3 C 0.083(2) 0.486(2) 0.5341(11) 0.041(3) Uani 0.321(12) 1 d PDU A 1
H3C H 0.0358 0.4517 0.5279 0.049 Uiso 0.321(12) 1 calc PR A 1
H3D H 0.1302 0.4697 0.5698 0.049 Uiso 0.321(12) 1 calc PR A 1
C4 C 0.1121(7) 0.4847(7) 0.4783(5) 0.0408(19) Uani 0.321(12) 1 d PDU A 1
H4C H 0.0658 0.4985 0.4432 0.049 Uiso 0.321(12) 1 d PR A 1
H4D H 0.1281 0.4374 0.4713 0.049 Uiso 0.321(12) 1 d PR A 1
C5 C 0.0357(18) 0.550(2) 0.6038(12) 0.042(3) Uani 0.321(12) 1 d PDU A 1
H5A H -0.0129 0.5178 0.5975 0.050 Uiso 0.321(12) 1 calc PR A 1
H5B H 0.0163 0.5978 0.6119 0.050 Uiso 0.321(12) 1 calc PR A 1
C6 C 0.1040(7) 0.5272(7) 0.6602(5) 0.045(2) Uani 0.321(12) 1 d PDU A 1
H6C H 0.0814 0.5283 0.6952 0.054 Uiso 0.321(12) 1 calc PR A 1
H6D H 0.1196 0.4777 0.6548 0.054 Uiso 0.321(12) 1 calc PR A 1
C7 C 0.5215(10) 0.9403(11) 0.5875(9) 0.039(3) Uani 0.586(12) 1 d PDU B 1
H7C H 0.5160 0.9275 0.5448 0.047 Uiso 0.586(12) 1 calc PR B 1
H7D H 0.5693 0.9741 0.6014 0.047 Uiso 0.586(12) 1 calc PR B 1
C8 C 0.4422(6) 0.9787(7) 0.5868(5) 0.040(2) Uani 0.586(12) 1 d PDU B 1
H8C H 0.4510 1.0002 0.6275 0.048 Uiso 0.586(12) 1 calc PR B 1
H8D H 0.4320 1.0176 0.5566 0.048 Uiso 0.586(12) 1 calc PR B 1
C9 C 0.6139(11) 0.8394(11) 0.6112(6) 0.035(3) Uani 0.586(12) 1 d PDU B 1
H9A H 0.6321 0.8007 0.6414 0.042 Uiso 0.586(12) 1 calc PR B 1
H9B H 0.6627 0.8719 0.6178 0.042 Uiso 0.586(12) 1 calc PR B 1
C10 C 0.5935(7) 0.8078(7) 0.5475(5) 0.035(2) Uani 0.586(12) 1 d PDU B 1
H10C H 0.5782 0.8462 0.5168 0.043 Uiso 0.586(12) 1 calc PR B 1
H10D H 0.6447 0.7839 0.5437 0.043 Uiso 0.586(12) 1 calc PR B 1
C11 C 0.5712(12) 0.8981(10) 0.6870(8) 0.039(3) Uani 0.586(12) 1 d PDU B 1
H11C H 0.5251 0.9266 0.6940 0.047 Uiso 0.586(12) 1 calc PR B 1
H11D H 0.6212 0.9294 0.6945 0.047 Uiso 0.586(12) 1 calc PR B 1
C12 C 0.5937(7) 0.8407(7) 0.7342(5) 0.040(2) Uani 0.586(12) 1 d PDU B 1
H12C H 0.6404 0.8117 0.7288 0.048 Uiso 0.586(12) 1 calc PR B 1
H12D H 0.6136 0.8620 0.7756 0.048 Uiso 0.586(12) 1 calc PR B 1
C13 C -0.0004(7) 0.7835(8) 0.4981(6) 0.047(3) Uani 1 1 d . A .
H13A H -0.0418 0.8001 0.5179 0.057 Uiso 1 1 calc R . .
H13B H -0.0296 0.7818 0.4535 0.057 Uiso 1 1 calc R . .
C14 C 0.0702(6) 0.8345(7) 0.5108(5) 0.035(3) Uani 1 1 d . . .
C15 C 0.1060(7) 0.8512(7) 0.4660(5) 0.039(3) Uani 1 1 d . . .
H15 H 0.0830 0.8310 0.4264 0.046 Uiso 1 1 calc R . .
C16 C 0.1756(7) 0.8974(7) 0.4774(5) 0.038(3) Uani 1 1 d . . .
H16 H 0.2001 0.9083 0.4464 0.045 Uiso 1 1 calc R . .
C17 C 0.2078(7) 0.9271(7) 0.5368(5) 0.036(3) Uani 1 1 d . . .
C18 C 0.1686(7) 0.9123(7) 0.5788(6) 0.039(3) Uani 1 1 d . . .
H18 H 0.1893 0.9341 0.6178 0.047 Uiso 1 1 calc R . .
C19 C 0.1008(7) 0.8677(7) 0.5678(5) 0.041(3) Uani 1 1 d . . .
H19 H 0.0748 0.8593 0.5984 0.050 Uiso 1 1 calc R . .
C20 C 0.2836(7) 0.9766(7) 0.5493(6) 0.043(3) Uani 1 1 d . B .
H20A H 0.2820 1.0117 0.5807 0.052 Uiso 1 1 calc R . .
H20B H 0.2815 1.0023 0.5114 0.052 Uiso 1 1 calc R . .
C21 C 0.2417(8) 0.5078(7) 0.4481(6) 0.044(3) Uani 1 1 d . A .
H21A H 0.2081 0.5064 0.4041 0.053 Uiso 1 1 calc R . .
H21B H 0.2615 0.4592 0.4608 0.053 Uiso 1 1 calc R . .
C22 C 0.3171(7) 0.5546(6) 0.4563(5) 0.032(2) Uani 1 1 d . . .
C23 C 0.3941(7) 0.5412(7) 0.5020(5) 0.034(3) Uani 1 1 d . . .
H23 H 0.4005 0.5000 0.5266 0.041 Uiso 1 1 calc R . .
C24 C 0.4604(7) 0.5879(7) 0.5112(5) 0.036(3) Uani 1 1 d . . .
H24 H 0.5125 0.5781 0.5422 0.043 Uiso 1 1 calc R . .
C25 C 0.4537(7) 0.6485(6) 0.4768(5) 0.031(2) Uani 1 1 d . . .
C26 C 0.3781(7) 0.6597(7) 0.4292(5) 0.036(3) Uani 1 1 d . . .
H26 H 0.3723 0.7000 0.4035 0.043 Uiso 1 1 calc R . .
C27 C 0.3123(7) 0.6128(7) 0.4195(5) 0.036(3) Uani 1 1 d . . .
H27 H 0.2617 0.6207 0.3864 0.043 Uiso 1 1 calc R . .
C28 C 0.5256(7) 0.6990(7) 0.4891(5) 0.038(3) Uani 1 1 d . B .
H28A H 0.5250 0.7216 0.4503 0.045 Uiso 1 1 calc R . .
H28B H 0.5797 0.6728 0.5054 0.045 Uiso 1 1 calc R . .
C29 C 0.2323(8) 0.5706(8) 0.7415(5) 0.046(3) Uani 1 1 d . A .
H29A H 0.1960 0.5861 0.7659 0.055 Uiso 1 1 calc R . .
H29B H 0.2509 0.5215 0.7537 0.055 Uiso 1 1 calc R . .
C30 C 0.3080(7) 0.6171(7) 0.7553(5) 0.035(3) Uani 1 1 d . . .
C31 C 0.3882(8) 0.5904(7) 0.7589(5) 0.041(3) Uani 1 1 d . . .
H31 H 0.3955 0.5411 0.7548 0.049 Uiso 1 1 calc R . .
C32 C 0.4555(7) 0.6346(7) 0.7683(5) 0.037(3) Uani 1 1 d . . .
H32 H 0.5088 0.6155 0.7692 0.045 Uiso 1 1 calc R . .
C33 C 0.4490(8) 0.7056(7) 0.7765(5) 0.038(3) Uani 1 1 d . . .
C34 C 0.3708(9) 0.7306(7) 0.7757(5) 0.045(3) Uani 1 1 d . . .
H34 H 0.3652 0.7794 0.7834 0.054 Uiso 1 1 calc R . .
C35 C 0.3011(7) 0.6884(7) 0.7644(5) 0.037(3) Uani 1 1 d . . .
H35 H 0.2478 0.7081 0.7627 0.045 Uiso 1 1 calc R . .
C36 C 0.5233(7) 0.7541(7) 0.7853(4) 0.038(3) Uani 1 1 d . B .
H36A H 0.5763 0.7259 0.7978 0.046 Uiso 1 1 calc R . .
H36B H 0.5258 0.7875 0.8189 0.046 Uiso 1 1 calc R . .
C37 C 0.5507(8) 0.9115(7) 0.1537(6) 0.052(3) Uani 1 1 d DU . .
H37A H 0.6057 0.9368 0.1644 0.063 Uiso 1 1 calc R . .
H37B H 0.5340 0.9088 0.1913 0.063 Uiso 1 1 calc R . .
C38 C 0.4853(8) 0.9553(7) 0.1072(5) 0.049(3) Uani 1 1 d DU . .
H38A H 0.5030 0.9620 0.0704 0.059 Uiso 1 1 calc R . .
H38B H 0.4807 1.0024 0.1246 0.059 Uiso 1 1 calc R . .
C39 C 0.5999(9) 0.8395(7) 0.0859(6) 0.056(3) Uani 1 1 d DU . .
H39A H 0.6575 0.8602 0.1013 0.068 Uiso 1 1 calc R . .
H39B H 0.5653 0.8708 0.0531 0.068 Uiso 1 1 calc R . .
C40 C 0.6069(8) 0.7683(7) 0.0578(6) 0.054(3) Uani 1 1 d DU . .
H40A H 0.6314 0.7755 0.0243 0.065 Uiso 1 1 calc R . .
H40B H 0.6470 0.7386 0.0893 0.065 Uiso 1 1 calc R . .
C41 C 0.6232(8) 0.8008(8) 0.1866(5) 0.055(3) Uani 1 1 d DU . .
H41A H 0.6774 0.8272 0.2000 0.066 Uiso 1 1 calc R . .
H41B H 0.6348 0.7544 0.1711 0.066 Uiso 1 1 calc R . .
C42 C 0.5952(7) 0.7881(8) 0.2422(5) 0.046(3) Uani 1 1 d DU . .
H42A H 0.5856 0.8340 0.2595 0.055 Uiso 1 1 calc R . .
H42B H 0.6407 0.7629 0.2737 0.055 Uiso 1 1 calc R . .
C43 C 0.0268(17) 0.5241(17) 0.0559(7) 0.057(3) Uani 0.529(13) 1 d PDU C 1
H43A H 0.0702 0.4903 0.0518 0.069 Uiso 0.529(13) 1 calc PR C 1
H43B H -0.0283 0.4988 0.0430 0.069 Uiso 0.529(13) 1 calc PR C 1
C44 C 0.0472(9) 0.5404(9) 0.1226(6) 0.059(3) Uani 0.529(13) 1 d PDU C 1
H44A H 0.0476 0.4963 0.1458 0.071 Uiso 0.529(13) 1 calc PR C 1
H44B H 0.0035 0.5723 0.1290 0.071 Uiso 0.529(13) 1 calc PR C 1
C45 C -0.0481(17) 0.6331(12) 0.0190(12) 0.061(4) Uani 0.529(13) 1 d PDU C 1
H45A H -0.1038 0.6090 0.0081 0.073 Uiso 0.529(13) 1 calc PR C 1
H45B H -0.0337 0.6494 0.0619 0.073 Uiso 0.529(13) 1 calc PR C 1
C46 C -0.0545(9) 0.6957(8) -0.0219(7) 0.062(3) Uani 0.529(13) 1 d PDU C 1
H46A H -0.0637 0.6794 -0.0643 0.075 Uiso 0.529(13) 1 calc PR C 1
H46B H -0.1039 0.7249 -0.0216 0.075 Uiso 0.529(13) 1 calc PR C 1
C47 C 0.0048(13) 0.5531(14) -0.0498(12) 0.055(3) Uani 0.529(13) 1 d PDU C 1
H47A H -0.0043 0.5943 -0.0776 0.066 Uiso 0.529(13) 1 calc PR C 1
H47B H -0.0481 0.5249 -0.0617 0.066 Uiso 0.529(13) 1 calc PR C 1
C48 C 0.0751(8) 0.5086(8) -0.0585(6) 0.054(3) Uani 0.529(13) 1 d PDU C 1
H48A H 0.0841 0.4672 -0.0309 0.065 Uiso 0.529(13) 1 calc PR C 1
H48B H 0.0575 0.4908 -0.1010 0.065 Uiso 0.529(13) 1 calc PR C 1
C49 C 0.3260(8) 0.9704(7) 0.0621(6) 0.048(3) Uani 1 1 d . . .
H49A H 0.3264 1.0069 0.0929 0.058 Uiso 1 1 calc R . .
H49B H 0.3348 0.9941 0.0263 0.058 Uiso 1 1 calc R . .
C50 C 0.2434(9) 0.9337(7) 0.0432(6) 0.053(4) Uani 1 1 d . . .
C51 C 0.2035(9) 0.9116(9) -0.0165(6) 0.059(4) Uani 1 1 d . . .
H51 H 0.2287 0.9243 -0.0467 0.071 Uiso 1 1 calc R . .
C52 C 0.1308(9) 0.8732(8) -0.0344(6) 0.056(4) Uani 1 1 d . . .
H52 H 0.1076 0.8578 -0.0756 0.067 Uiso 1 1 calc R . .
C53 C 0.0922(8) 0.8572(9) 0.0069(7) 0.058(3) Uani 1 1 d U . .
C54 C 0.1242(9) 0.8800(8) 0.0677(7) 0.058(3) Uani 1 1 d U . .
H54 H 0.0951 0.8707 0.0963 0.070 Uiso 1 1 calc R . .
C55 C 0.2016(9) 0.9173(8) 0.0842(6) 0.056(3) Uani 1 1 d U . .
H55 H 0.2259 0.9317 0.1255 0.067 Uiso 1 1 calc R . .
C56 C 0.0080(9) 0.8183(9) -0.0125(8) 0.064(3) Uani 1 1 d U C .
H56A H -0.0218 0.8268 -0.0565 0.077 Uiso 1 1 calc R . .
H56B H -0.0284 0.8360 0.0111 0.077 Uiso 1 1 calc R . .
C57 C 0.5039(8) 0.7085(8) 0.2813(5) 0.049(3) Uani 1 1 d U . .
H57A H 0.5059 0.7442 0.3131 0.059 Uiso 1 1 calc R . .
H57B H 0.5518 0.6753 0.2982 0.059 Uiso 1 1 calc R . .
C58 C 0.4197(4) 0.6674(5) 0.2660(4) 0.050(2) Uani 1 1 d GU . .
C59 C 0.3488(6) 0.7014(4) 0.2725(4) 0.053(3) Uani 1 1 d GU . .
H59A H 0.3536 0.7481 0.2883 0.064 Uiso 1 1 calc R . .
C60 C 0.2708(5) 0.6670(5) 0.2559(4) 0.056(3) Uani 1 1 d GDU . .
H60A H 0.2224 0.6902 0.2603 0.067 Uiso 1 1 calc R . .
C61 C 0.2638(5) 0.5986(5) 0.2328(4) 0.056(3) Uani 1 1 d GU . .
C62 C 0.3347(6) 0.5646(4) 0.2263(4) 0.057(3) Uani 1 1 d GU . .
H62A H 0.3298 0.5179 0.2105 0.068 Uiso 1 1 calc R . .
C63 C 0.4126(5) 0.5990(5) 0.2429(4) 0.054(3) Uani 1 1 d GU . .
H63A H 0.4611 0.5758 0.2385 0.065 Uiso 1 1 calc R . .
C65 C 0.5248(8) 0.6802(9) -0.0138(6) 0.053(4) Uani 1 1 d . . .
H65A H 0.5746 0.6485 0.0009 0.063 Uiso 1 1 calc R . .
H65B H 0.5301 0.7064 -0.0496 0.063 Uiso 1 1 calc R . .
C66 C 0.4431(8) 0.6347(7) -0.0343(6) 0.043(3) Uani 1 1 d . . .
C67 C 0.4375(9) 0.5702(8) -0.0077(6) 0.052(4) Uani 1 1 d . . .
H67 H 0.4859 0.5519 0.0228 0.062 Uiso 1 1 calc R . .
C68 C 0.3672(8) 0.5340(7) -0.0238(6) 0.048(3) Uani 1 1 d . . .
H68 H 0.3657 0.4895 -0.0051 0.058 Uiso 1 1 calc R . .
C69 C 0.2949(8) 0.5587(7) -0.0671(6) 0.044(3) Uani 1 1 d . . .
C70 C 0.2989(9) 0.6202(7) -0.0959(5) 0.047(3) Uani 1 1 d . . .
H70 H 0.2509 0.6365 -0.1278 0.057 Uiso 1 1 calc R . .
C71 C 0.3720(8) 0.6586(7) -0.0789(5) 0.042(3) Uani 1 1 d . . .
H71 H 0.3739 0.7026 -0.0982 0.050 Uiso 1 1 calc R . .
C72 C 0.2105(8) 0.5189(7) -0.0832(5) 0.043(3) Uani 1 1 d . C .
H72A H 0.1797 0.5245 -0.1274 0.052 Uiso 1 1 calc R . .
H72B H 0.2216 0.4679 -0.0748 0.052 Uiso 1 1 calc R . .
C64 C 0.1805(10) 0.5591(9) 0.2111(7) 0.073(5) Uani 1 1 d DU C .
H64A H 0.1914 0.5077 0.2157 0.088 Uiso 1 1 calc R . .
H64B H 0.1448 0.5725 0.2366 0.088 Uiso 1 1 calc R . .
C1' C -0.0183(10) 0.5940(9) 0.5502(8) 0.040(2) Uani 0.679(12) 1 d PDU A 2
H1'A H -0.0657 0.5622 0.5411 0.048 Uiso 0.679(12) 1 d PR A 2
H1'B H -0.0079 0.6105 0.5913 0.048 Uiso 0.679(12) 1 d PR A 2
C2' C -0.0432(7) 0.6566(6) 0.5081(6) 0.042(2) Uani 0.679(12) 1 d PDU A 2
H2'A H -0.0922 0.6800 0.5133 0.051 Uiso 0.679(12) 1 d PR A 2
H2'B H -0.0596 0.6412 0.4657 0.051 Uiso 0.679(12) 1 d PR A 2
C3' C 0.0391(9) 0.5233(10) 0.4887(8) 0.042(2) Uani 0.679(12) 1 d PDU A 2
H3'A H -0.0077 0.4911 0.4819 0.051 Uiso 0.679(12) 1 d PR A 2
H3'B H 0.0217 0.5601 0.4586 0.051 Uiso 0.679(12) 1 d PR A 2
C4' C 0.1121(7) 0.4847(7) 0.4783(5) 0.0408(19) Uani 0.679(12) 1 d PDU A 2
H4'A H 0.0951 0.4629 0.4378 0.049 Uiso 0.679(12) 1 d PR A 2
H4'B H 0.1309 0.4459 0.5072 0.049 Uiso 0.679(12) 1 d PR A 2
C5' C 0.0732(11) 0.5014(10) 0.5950(6) 0.044(3) Uani 0.679(12) 1 d PDU A 2
H5'A H 0.0244 0.4715 0.5882 0.053 Uiso 0.679(12) 1 d PR A 2
H5'B H 0.1180 0.4729 0.5894 0.053 Uiso 0.679(12) 1 d PR A 2
C6' C 0.1040(7) 0.5272(7) 0.6602(5) 0.045(2) Uani 0.679(12) 1 d PDU A 2
H6'A H 0.1123 0.4864 0.6894 0.054 Uiso 0.679(12) 1 d PR A 2
H6'B H 0.0558 0.5533 0.6699 0.054 Uiso 0.679(12) 1 d PR A 2
C7' C 0.5200(13) 0.9504(16) 0.6341(11) 0.041(3) Uani 0.414(12) 1 d PDU B 2
H7'A H 0.5108 0.9517 0.6732 0.049 Uiso 0.414(12) 1 d PR B 2
H7'B H 0.5671 0.9809 0.6364 0.049 Uiso 0.414(12) 1 d PR B 2
C8' C 0.4422(6) 0.9787(7) 0.5868(5) 0.040(2) Uani 0.414(12) 1 d PDU B 2
H8'A H 0.4587 0.9872 0.5484 0.048 Uiso 0.414(12) 1 d PR B 2
H8'B H 0.4315 1.0239 0.5992 0.048 Uiso 0.414(12) 1 d PR B 2
C9' C 0.5754(16) 0.8796(9) 0.5680(12) 0.036(3) Uani 0.414(12) 1 d PDU B 2
H9'A H 0.5304 0.8990 0.5347 0.044 Uiso 0.414(12) 1 d PR B 2
H9'B H 0.6237 0.9102 0.5752 0.044 Uiso 0.414(12) 1 d PR B 2
C10' C 0.5935(7) 0.8078(7) 0.5475(5) 0.035(2) Uani 0.414(12) 1 d PDU B 2
H10E H 0.6447 0.7930 0.5822 0.043 Uiso 0.414(12) 1 d PR B 2
H10F H 0.6133 0.8158 0.5141 0.043 Uiso 0.414(12) 1 d PR B 2
C11' C 0.6115(16) 0.8543(18) 0.6749(8) 0.040(3) Uani 0.414(12) 1 d PDU B 2
H11E H 0.6335 0.8115 0.6634 0.048 Uiso 0.414(12) 1 d PR B 2
H11F H 0.6543 0.8903 0.6818 0.048 Uiso 0.414(12) 1 d PR B 2
C12' C 0.5937(7) 0.8407(7) 0.7342(5) 0.040(2) Uani 0.414(12) 1 d PDU B 2
H12E H 0.5771 0.8869 0.7547 0.048 Uiso 0.414(12) 1 d PR B 2
H12F H 0.6354 0.8211 0.7697 0.048 Uiso 0.414(12) 1 d PR B 2
C43' C -0.0088(16) 0.5761(17) 0.0658(11) 0.059(4) Uani 0.471(13) 1 d PDU C 2
H43C H -0.0174 0.6235 0.0774 0.071 Uiso 0.471(13) 1 d PR C 2
H43D H -0.0628 0.5526 0.0544 0.071 Uiso 0.471(13) 1 d PR C 2
C44' C 0.0472(9) 0.5404(9) 0.1226(6) 0.059(3) Uani 0.471(13) 1 d PDU C 2
H44C H 0.0527 0.4923 0.1107 0.071 Uiso 0.471(13) 1 d PR C 2
H44D H 0.0221 0.5411 0.1537 0.071 Uiso 0.471(13) 1 d PR C 2
C45' C -0.0379(19) 0.6206(11) -0.0366(14) 0.060(4) Uani 0.471(13) 1 d PDU C 2
H45C H -0.0166 0.6207 -0.0708 0.072 Uiso 0.471(13) 1 d PR C 2
H45D H -0.0909 0.5956 -0.0486 0.072 Uiso 0.471(13) 1 d PR C 2
C46' C -0.0545(9) 0.6957(8) -0.0219(7) 0.062(3) Uani 0.471(13) 1 d PDU C 2
H46C H -0.0781 0.6977 0.0126 0.075 Uiso 0.471(13) 1 d PR C 2
H46D H -0.0918 0.7202 -0.0546 0.075 Uiso 0.471(13) 1 d PR C 2
C47' C 0.0420(18) 0.5104(18) -0.0048(10) 0.054(3) Uani 0.471(13) 1 d PDU C 2
H47C H 0.0851 0.4908 0.0296 0.065 Uiso 0.471(13) 1 d PR C 2
H47D H -0.0077 0.4814 -0.0126 0.065 Uiso 0.471(13) 1 d PR C 2
C48' C 0.0751(8) 0.5086(8) -0.0585(6) 0.054(3) Uani 0.471(13) 1 d PDU C 2
H48C H 0.0295 0.5268 -0.0965 0.065 Uiso 0.471(13) 1 d PR C 2
H48D H 0.0798 0.4581 -0.0717 0.065 Uiso 0.471(13) 1 d PR C 2
N1 N 0.0541(6) 0.5543(6) 0.5489(4) 0.0382(17) Uani 1 1 d U . .
H1 H 0.0982 0.5864 0.5541 0.046 Uiso 1 1 calc R A 1
N2 N 0.0277(5) 0.7126(6) 0.5199(5) 0.039(2) Uani 1 1 d U . .
H2A H 0.0553 0.7148 0.5614 0.047 Uiso 1 1 calc R A 1
H2B H 0.0666 0.6978 0.5016 0.047 Uiso 1 1 calc R A 1
N3 N 0.1863(6) 0.5312(6) 0.4832(4) 0.037(2) Uani 1 1 d U . .
H3A H 0.1666 0.5758 0.4703 0.044 Uiso 1 1 calc R A 1
H3B H 0.2184 0.5344 0.5238 0.044 Uiso 1 1 calc R A 1
N4 N 0.1814(6) 0.5717(6) 0.6751(4) 0.040(2) Uani 1 1 d U . .
H4A H 0.1658 0.6176 0.6636 0.048 Uiso 1 1 calc R A 1
H4B H 0.2150 0.5563 0.6526 0.048 Uiso 1 1 calc R A 1
N5 N 0.5448(6) 0.8781(6) 0.6237(4) 0.040(2) Uani 1 1 d . . .
H5 H 0.4977 0.8487 0.6157 0.048 Uiso 1 1 calc R B 1
N6 N 0.3652(5) 0.9332(5) 0.5715(4) 0.034(2) Uani 1 1 d . . .
H6A H 0.3653 0.9079 0.6056 0.041 Uiso 1 1 calc R B 1
H6B H 0.3667 0.9016 0.5416 0.041 Uiso 1 1 calc R B 1
N7 N 0.5213(5) 0.7553(5) 0.5341(4) 0.032(2) Uani 1 1 d . . .
H7A H 0.5218 0.7340 0.5701 0.039 Uiso 1 1 calc R B 1
H7B H 0.4708 0.7792 0.5189 0.039 Uiso 1 1 calc R B 1
N8 N 0.5191(6) 0.7953(6) 0.7287(4) 0.040(3) Uani 1 1 d . . .
H8A H 0.5132 0.7640 0.6971 0.048 Uiso 1 1 calc R B 1
H8B H 0.4713 0.8233 0.7186 0.048 Uiso 1 1 calc R B 1
N9 N 0.5636(6) 0.8397(6) 0.1352(4) 0.046(2) Uani 1 1 d U . .
H9 H 0.5118 0.8162 0.1227 0.055 Uiso 1 1 calc R . .
N10 N 0.3981(6) 0.9177(5) 0.0893(4) 0.038(2) Uani 1 1 d . . .
H10A H 0.3965 0.8828 0.0612 0.046 Uiso 1 1 calc R . .
H10B H 0.3909 0.8967 0.1234 0.046 Uiso 1 1 calc R . .
N11 N 0.5141(6) 0.7446(6) 0.2261(4) 0.039(2) Uani 1 1 d . . .
H11A H 0.4682 0.7737 0.2093 0.047 Uiso 1 1 calc R . .
H11B H 0.5150 0.7112 0.1974 0.047 Uiso 1 1 calc R . .
N12 N 0.5266(6) 0.7296(6) 0.0334(4) 0.041(3) Uani 1 1 d . . .
H12A H 0.5159 0.7057 0.0649 0.049 Uiso 1 1 calc R . .
H12B H 0.4834 0.7617 0.0183 0.049 Uiso 1 1 calc R . .
N13 N 0.0215(7) 0.5789(7) 0.0136(5) 0.055(3) Uani 1 1 d . . .
H13 H 0.0734 0.6023 0.0250 0.066 Uiso 1 1 calc R C 1
N14 N 0.1345(9) 0.5759(8) 0.1455(5) 0.073(4) Uani 1 1 d . . .
H14A H 0.1667 0.5613 0.1219 0.087 Uiso 1 1 calc R C 1
H14B H 0.1277 0.6241 0.1411 0.087 Uiso 1 1 calc R C 1
N15 N 0.0242(7) 0.7389(7) -0.0010(6) 0.062(3) Uani 1 1 d . . .
H15A H 0.0611 0.7238 -0.0210 0.074 Uiso 1 1 calc R C 1
H15B H 0.0499 0.7316 0.0402 0.074 Uiso 1 1 calc R C 1
N16 N 0.1560(6) 0.5467(6) -0.0463(4) 0.040(2) Uani 1 1 d . . .
H16A H 0.1859 0.5431 -0.0053 0.048 Uiso 1 1 calc R C 1
H16B H 0.1448 0.5938 -0.0551 0.048 Uiso 1 1 calc R C 1
O1 O 0.3016(5) 0.8962(6) 0.2576(4) 0.054(3) Uani 1 1 d . . .
O2 O 0.4585(5) 0.8879(5) 0.3031(3) 0.041(2) Uani 1 1 d . . .
O3 O 0.3868(5) 0.8493(4) 0.1941(3) 0.0341(18) Uani 1 1 d . . .
O4 O 0.3929(6) 0.9752(5) 0.2188(3) 0.046(2) Uani 1 1 d . . .
O5 O 0.3002(5) 0.8574(5) 0.3646(3) 0.044(2) Uani 1 1 d . . .
O6 O 0.4583(5) 0.8499(6) 0.4113(4) 0.050(2) Uani 1 1 d . . .
O7 O 0.3737(5) 0.8344(5) 0.4801(3) 0.0375(19) Uani 1 1 d . . .
O8 O 0.3802(6) 0.9510(5) 0.4373(4) 0.058(3) Uani 1 1 d . . .
O9 O 0.7467(5) 0.7178(5) 0.4959(4) 0.044(2) Uani 1 1 d . . .
O10 O 0.6991(7) 0.6598(6) 0.3949(5) 0.070(3) Uani 1 1 d . . .
O11 O 0.6515(4) 0.7809(4) 0.4046(3) 0.0355(19) Uani 1 1 d . . .
O12 O 0.8059(5) 0.7606(6) 0.4175(4) 0.062(3) Uani 1 1 d . . .
O13 O 0.5696(5) 0.9864(5) 0.3475(4) 0.042(2) Uani 1 1 d . . .
O14 O 0.6797(5) 0.9057(4) 0.4214(3) 0.0379(19) Uani 1 1 d . . .
O15 O 0.6836(5) 0.9312(5) 0.3141(3) 0.0379(19) Uani 1 1 d . . .
O16 O 0.7188(5) 1.0265(4) 0.3946(3) 0.0358(19) Uani 1 1 d . . .
O17 O 0.8032(6) 0.8419(6) 0.3329(4) 0.061(3) Uani 1 1 d . . .
O18 O 0.8339(11) 0.7546(7) 0.2644(6) 0.106(5) Uani 1 1 d . . .
O19 O 0.8400(7) 0.8837(6) 0.2428(5) 0.072(3) Uani 1 1 d . . .
O20 O 0.9460(7) 0.8283(12) 0.3331(6) 0.149(9) Uani 1 1 d . . .
O21 O 0.8217(10) 0.7316(8) 0.1617(6) 0.162(7) Uani 1 1 d DU . .
O22 O 0.8203(7) 0.7696(8) 0.0551(4) 0.113(5) Uani 1 1 d DU . .
O23 O 0.9622(6) 0.7522(10) 0.1401(8) 0.214(10) Uani 1 1 d DU . .
O24 O 0.8677(11) 0.8576(5) 0.1453(7) 0.166(7) Uani 1 1 d DU . .
O25 O 0.6567(8) 0.6182(9) 0.1267(6) 0.105(4) Uani 1 1 d U . .
O26 O 0.5160(5) 0.6495(5) 0.1339(4) 0.046(2) Uani 1 1 d U . .
O27 O 0.6289(8) 0.6039(7) 0.2282(5) 0.086(4) Uani 1 1 d U . .
O28 O 0.5606(7) 0.5199(6) 0.1408(4) 0.069(3) Uani 1 1 d U . .
O29 O 0.4728(7) 0.8374(7) 0.9100(5) 0.075(3) Uani 1 1 d . . .
O30 O 0.3980(5) 0.8332(5) 0.9892(3) 0.046(2) Uani 1 1 d . . .
O31 O 0.4072(9) 0.9450(6) 0.9404(5) 0.084(4) Uani 1 1 d . . .
O32 O 0.3185(7) 0.8509(8) 0.8801(4) 0.081(4) Uani 1 1 d . . .
O33 O 1.0505(9) 0.1749(10) 0.1875(7) 0.173(8) Uani 1 1 d DU . .
O34 O 0.9510(9) 0.0782(5) 0.2026(6) 0.135(6) Uani 1 1 d DU . .
O35 O 0.9055(8) 0.2073(8) 0.1959(7) 0.179(8) Uani 1 1 d DU . .
O36 O 1.0208(9) 0.1626(8) 0.2916(4) 0.133(6) Uani 1 1 d DU . .
O37 O 0.3721(12) 0.3723(15) 0.0525(8) 0.176(10) Uani 1 1 d . . .
O38 O 0.2933(9) 0.4128(7) 0.1160(5) 0.089(4) Uani 1 1 d . . .
O39 O 0.2271(10) 0.3666(10) 0.0140(6) 0.133(6) Uani 1 1 d . . .
O40 O 0.2980(10) 0.2817(8) 0.0976(6) 0.112(5) Uani 1 1 d . . .
O41 O 0.1514(8) 0.3937(9) 0.1430(6) 0.102(4) Uani 1 1 d U . .
O42 O 0.2010(8) 0.3594(9) 0.2486(6) 0.102(4) Uani 1 1 d U . .
O43 O 0.0633(8) 0.3151(9) 0.1814(6) 0.101(4) Uani 1 1 d U . .
O44 O 0.2049(9) 0.2723(9) 0.1691(7) 0.112(4) Uani 1 1 d U . .
O45 O 0.0934(9) 0.3850(7) 0.3503(5) 0.102(5) Uani 1 1 d . . .
O46 O 0.1767(7) 0.3228(6) 0.4387(4) 0.070(3) Uani 1 1 d . . .
O47 O 0.0566(7) 0.2597(8) 0.3701(5) 0.086(4) Uani 1 1 d . . .
O48 O 0.1824(7) 0.2839(6) 0.3381(5) 0.071(3) Uani 1 1 d . . .
O49 O 0.8463(8) 0.5943(9) 0.6358(8) 0.122(6) Uani 1 1 d . . .
O50 O 0.7089(8) 0.5434(6) 0.6347(5) 0.085(4) Uani 1 1 d . . .
O51 O 0.7283(10) 0.6061(7) 0.5484(5) 0.102(5) Uani 1 1 d . . .
O52 O 0.7294(8) 0.6748(7) 0.6414(6) 0.087(4) Uani 1 1 d . . .
O53 O 0.3395(8) 1.0001(7) 0.7039(5) 0.091(4) Uani 1 1 d U . .
O54 O 0.3705(5) 0.8763(5) 0.6843(4) 0.045(2) Uani 1 1 d U . .
O55 O 0.2971(8) 0.9051(9) 0.7668(6) 0.102(4) Uani 1 1 d U . .
O56 O 0.4471(7) 0.9276(7) 0.7820(5) 0.082(3) Uani 1 1 d U . .
O57 O 0.8117(8) 0.4276(10) 0.2141(9) 0.207(6) Uani 1 1 d DU . .
O58 O 0.9600(11) 0.4276(10) 0.2944(7) 0.206(6) Uani 1 1 d DU . .
O59 O 0.8863(11) 0.3097(7) 0.2541(8) 0.187(6) Uani 1 1 d DU . .
O60 O 0.9411(10) 0.3892(10) 0.1834(6) 0.179(5) Uani 1 1 d DU . .
O1W O 0.1295(5) 0.6699(5) 0.4491(4) 0.051(2) Uani 1 1 d . . .
H1D H 0.1061 0.6754 0.4101 0.061 Uiso 1 1 d R . .
H1C H 0.1727 0.6971 0.4607 0.061 Uiso 1 1 d R . .
O2W O 0.1267(5) 0.7115(6) 0.6451(4) 0.055(3) Uani 1 1 d . . .
H2E H 0.1614 0.7369 0.6309 0.066 Uiso 1 1 d R . .
H2F H 0.1092 0.7236 0.6747 0.066 Uiso 1 1 d R . .
O3W O 0.2737(5) 0.7386(5) 0.5124(4) 0.043(2) Uani 1 1 d . . .
H3E H 0.2565 0.7587 0.5430 0.051 Uiso 1 1 d R . .
H3F H 0.2928 0.7733 0.4948 0.051 Uiso 1 1 d R . .
O4W O 0.3598(5) 0.6536(5) 0.6098(4) 0.047(2) Uani 1 1 d . . .
H4F H 0.3401 0.6131 0.6161 0.056 Uiso 1 1 d R . .
H4E H 0.3382 0.6645 0.5719 0.056 Uiso 1 1 d R . .
O5W O 0.2682(5) 0.7659(5) 0.6297(4) 0.048(2) Uani 1 1 d . . .
H5C H 0.2899 0.7332 0.6113 0.058 Uiso 1 1 d R . .
H5D H 0.3108 0.7879 0.6548 0.058 Uiso 1 1 d R . .
O6W O 0.5252(5) 0.6845(5) 0.6459(3) 0.041(2) Uani 1 1 d . . .
H6E H 0.5636 0.6550 0.6637 0.049 Uiso 1 1 d R . .
H6F H 0.4766 0.6633 0.6360 0.049 Uiso 1 1 d R . .
O7W O 0.2387(6) 0.5386(6) 0.0773(4) 0.055(3) Uani 1 1 d . . .
H7E H 0.2544 0.4940 0.0814 0.066 Uiso 1 1 d R . .
H7F H 0.2858 0.5637 0.0846 0.066 Uiso 1 1 d R . .
O8W O 0.1144(6) 0.7205(7) 0.1260(5) 0.071(3) Uani 1 1 d D . .
H8F H 0.1216 0.7035 0.1615 0.085 Uiso 1 1 d R . .
H8E H 0.1530 0.7504 0.1276 0.085 Uiso 1 1 d R . .
O9W O 0.1296(5) 0.6945(5) -0.0666(4) 0.055(3) Uani 1 1 d . . .
H9C H 0.1203 0.7088 -0.1040 0.066 Uiso 1 1 d R . .
H9D H 0.1824 0.7004 -0.0439 0.066 Uiso 1 1 d R . .
O10W O 0.3489(5) 0.6425(5) 0.0933(4) 0.054(2) Uani 1 1 d . . .
H10G H 0.3303 0.6691 0.0600 0.065 Uiso 1 1 d R . .
H10H H 0.4035 0.6423 0.1016 0.065 Uiso 1 1 d R . .
O11W O 0.2779(5) 0.7460(5) 0.0085(3) 0.042(2) Uani 1 1 d . . .
H11G H 0.3228 0.7725 0.0126 0.051 Uiso 1 1 d R . .
H11H H 0.2625 0.7520 0.0403 0.051 Uiso 1 1 d R . .
O12W O 0.2699(5) 0.7570(5) 0.1266(3) 0.044(2) Uani 1 1 d . . .
H12G H 0.2942 0.7826 0.1580 0.053 Uiso 1 1 d R . .
H12H H 0.2902 0.7153 0.1324 0.053 Uiso 1 1 d R . .
O13W O 0.7632(10) 0.6310(10) 0.0286(8) 0.111(5) Uani 0.90 1 d PU . .
O13A O 0.747(4) 0.608(4) 0.084(3) 0.20(2) Uiso 0.40 1 d P . .
O14W O 0.8151(17) 0.5635(18) 0.1600(12) 0.149(9) Uani 0.80 1 d PU . .
O14A O 0.791(4) 0.551(4) 0.131(3) 0.154(12) Uiso 0.40 1 d PU . .
O15W O 0.3099(11) 0.1418(11) 0.0907(8) 0.136(6) Uani 1 1 d U . .
O16W O 0.3622(6) 0.0838(6) 0.2808(5) 0.060(3) Uani 1 1 d U . .
O17W O 0.2346(10) 0.1277(10) 0.1819(8) 0.130(6) Uani 1 1 d U . .
P1 P 0.38723(18) 0.89924(19) 0.24472(12) 0.0338(7) Uani 1 1 d . . .
P2 P 0.37353(19) 0.87119(19) 0.42244(13) 0.0348(7) Uani 1 1 d . . .
P3 P 0.72455(19) 0.73063(19) 0.42911(14) 0.0366(7) Uani 1 1 d . . .
P4 P 0.66451(18) 0.96157(18) 0.37139(14) 0.0344(7) Uani 1 1 d . . .
P5 P 0.8552(2) 0.8280(2) 0.29294(16) 0.0518(10) Uani 1 1 d . . .
P6 P 0.8677(3) 0.7787(3) 0.1244(2) 0.0813(16) Uani 1 1 d D . .
P7 P 0.5872(3) 0.5954(2) 0.15714(19) 0.0586(10) Uani 1 1 d . . .
P8 P 0.4017(3) 0.8658(2) 0.93097(14) 0.0551(10) Uani 1 1 d . . .
P9 P 0.9868(3) 0.1557(3) 0.2222(2) 0.0876(18) Uani 1 1 d D . .
P10 P 0.2984(3) 0.3584(3) 0.07138(19) 0.0673(12) Uani 1 1 d . . .
P11 P 0.1530(3) 0.3336(3) 0.1848(2) 0.0842(15) Uani 1 1 d U . .
P12 P 0.1286(3) 0.3123(2) 0.37157(16) 0.0544(10) Uani 1 1 d . . .
P13 P 0.7541(2) 0.6028(2) 0.61810(17) 0.0524(9) Uani 1 1 d . . .
P14 P 0.3604(3) 0.9283(3) 0.7308(2) 0.0612(11) Uani 1 1 d . . .
P15 P 0.9004(5) 0.3887(6) 0.2364(4) 0.175(3) Uani 1 1 d DU . .
P16 P 0.059(2) 0.7432(17) 0.2598(17) 0.185(8) Uani 0.212(9) 1 d PDU D 1
O61 O 0.081(5) 0.740(4) 0.3319(16) 0.176(7) Uani 0.212(9) 1 d PDU D 1
O62 O 0.096(5) 0.8125(14) 0.241(4) 0.183(9) Uani 0.212(9) 1 d PDU D 1
O63 O -0.042(2) 0.744(3) 0.230(3) 0.184(10) Uani 0.212(9) 1 d PDU D 1
O64 O 0.0959(9) 0.6763(13) 0.2370(8) 0.180(14) Uiso 0.212(9) 1 d PDU D 1
P16' P 0.0037(6) 0.6362(6) 0.3004(4) 0.143(3) Uani 0.788(9) 1 d PDU D 2
O61' O 0.0682(12) 0.6978(9) 0.3310(9) 0.161(5) Uani 0.788(9) 1 d PDU D 2
O62' O -0.0161(12) 0.6359(11) 0.2297(5) 0.151(6) Uani 0.788(9) 1 d PDU D 2
O63' O -0.0790(9) 0.6464(12) 0.3191(9) 0.167(6) Uani 0.788(9) 1 d PDU D 2
O64' O 0.0476(12) 0.5636(8) 0.3293(9) 0.166(8) Uiso 0.788(9) 1 d PDU D 2
O18W O 0.8025(12) 0.5887(12) 0.3581(8) 0.076(5) Uani 0.60 1 d PU E 1
O18' O 0.7692(18) 0.6377(18) 0.3089(13) 0.079(8) Uani 0.40 1 d PU F 2
O19W O 0.1247(19) 0.825(2) 0.3179(14) 0.223(10) Uiso 1 1 d U . .
O20W O 0.106(3) 0.768(3) 0.299(2) 0.215(10) Uiso 0.70 1 d PU D .
O20A O 0.202(2) 0.761(2) 0.3391(18) 0.217(11) Uiso 0.70 1 d PU D .
O21W O 0.080(2) 0.860(2) 0.2073(16) 0.228(14) Uiso 0.80 1 d P . .
O22W O 0.1401(18) 1.0091(19) 0.2003(13) 0.245(13) Uiso 1 1 d . . .
O23W O 1.006(4) -0.031(4) 0.240(3) 0.41(4) Uiso 0.70 1 d P . .
O23A O 1.106(6) -0.064(6) 0.303(4) 0.42(5) Uiso 0.60 1 d P . .
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
N1 C1 C2 115(2) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1 C1 H1'A 84.5 . . ?
C2 C1 H1'A 86.9 . . ?
H1A C1 H1'A 44.2 . . ?
H1B C1 H1'A 151.7 . . ?
N1 C1 H2'B 146.2 . . ?
C2 C1 H2'B 38.5 . . ?
H1A C1 H2'B 101.9 . . ?
H1B C1 H2'B 74.9 . . ?
H1'A C1 H2'B 108.4 . . ?
N1 C1 H3'B 87.3 . . ?
C2 C1 H3'B 123.3 . . ?
H1A C1 H3'B 112.2 . . ?
H1B C1 H3'B 21.6 . . ?
H1'A C1 H3'B 149.1 . . ?
H2'B C1 H3'B 94.7 . . ?
C1 C2 N2 117.4(16) . . ?
C1 C2 H2C 108.0 . . ?
N2 C2 H2C 108.0 . . ?
C1 C2 H2D 107.9 . . ?
N2 C2 H2D 108.0 . . ?
H2C C2 H2D 107.2 . . ?
C1 C2 H2'A 135.1 . . ?
N2 C2 H2'A 106.8 . . ?
H2C C2 H2'A 47.5 . . ?
H2D C2 H2'A 62.4 . . ?
C1 C2 H2'B 66.3 . . ?
N2 C2 H2'B 109.8 . . ?
H2C C2 H2'B 139.5 . . ?
H2D C2 H2'B 46.5 . . ?
H2'A C2 H2'B 106.4 . . ?
N1 C3 C4 116(2) . . ?
N1 C3 H3C 108.4 . . ?
C4 C3 H3C 108.4 . . ?
N1 C3 H3D 108.4 . . ?
C4 C3 H3D 108.4 . . ?
H3C C3 H3D 107.5 . . ?
N1 C3 H4'B 150.5 . . ?
C4 C3 H4'B 38.9 . . ?
H3C C3 H4'B 96.6 . . ?
H3D C3 H4'B 77.4 . . ?
N1 C3 H5'B 91.2 . . ?
C4 C3 H5'B 133.8 . . ?
H3C C3 H5'B 96.5 . . ?
H3D C3 H5'B 25.5 . . ?
H4'B C3 H5'B 101.5 . . ?
N3 C4 C3 113.9(17) . . ?
N3 C4 H4C 109.0 . . ?
C3 C4 H4C 109.0 . . ?
N3 C4 H4D 107.4 . . ?
C3 C4 H4D 109.7 . . ?
H4C C4 H4D 107.6 . . ?
N3 C4 H4'A 107.8 . . ?
C3 C4 H4'A 138.2 . . ?
H4C C4 H4'A 52.9 . . ?
H4D C4 H4'A 57.3 . . ?
N3 C4 H4'B 108.4 . . ?
C3 C4 H4'B 63.2 . . ?
H4C C4 H4'B 141.3 . . ?
H4D C4 H4'B 50.8 . . ?
H4'A C4 H4'B 105.6 . . ?
N1 C5 C6 119(2) . . ?
N1 C5 H5A 107.6 . . ?
C6 C5 H5A 107.6 . . ?
N1 C5 H5B 107.6 . . ?
C6 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
N1 C5 H1'B 91.1 . . ?
C6 C5 H1'B 130.5 . . ?
H5A C5 H1'B 98.0 . . ?
H5B C5 H1'B 23.0 . . ?
N1 C5 H5'A 83.4 . . ?
C6 C5 H5'A 85.5 . . ?
H5A C5 H5'A 47.4 . . ?
H5B C5 H5'A 154.5 . . ?
H1'B C5 H5'A 139.8 . . ?
N1 C5 H6'B 154.8 . . ?
C6 C5 H6'B 40.5 . . ?
H5A C5 H6'B 94.8 . . ?
H5B C5 H6'B 75.4 . . ?
H1'B C5 H6'B 97.1 . . ?
H5'A C5 H6'B 104.6 . . ?
N4 C6 C5 113.4(18) . . ?
N4 C6 H6C 108.9 . . ?
C5 C6 H6C 108.9 . . ?
N4 C6 H6D 108.9 . . ?
C5 C6 H6D 108.9 . . ?
H6C C6 H6D 107.7 . . ?
N4 C6 H6'A 110.9 . . ?
C5 C6 H6'A 135.5 . . ?
H6C C6 H6'A 58.6 . . ?
H6D C6 H6'A 51.0 . . ?
N4 C6 H6'B 110.9 . . ?
C5 C6 H6'B 67.5 . . ?
H6C C6 H6'B 44.7 . . ?
H6D C6 H6'B 137.6 . . ?
H6'A C6 H6'B 100.2 . . ?
N5 C7 C8 118.8(14) . . ?
N5 C7 H7C 107.6 . . ?
C8 C7 H7C 107.6 . . ?
N5 C7 H7D 107.6 . . ?
C8 C7 H7D 107.6 . . ?
H7C C7 H7D 107.0 . . ?
N5 C7 H7'B 90.3 . . ?
C8 C7 H7'B 89.5 . . ?
H7C C7 H7'B 143.7 . . ?
H7D C7 H7'B 36.7 . . ?
N5 C7 H8'A 151.7 . . ?
C8 C7 H8'A 40.4 . . ?
H7C C7 H8'A 73.0 . . ?
H7D C7 H8'A 98.8 . . ?
H7'B C7 H8'A 105.6 . . ?
N5 C7 H9'A 88.1 . . ?
C8 C7 H9'A 123.9 . . ?
H7C C7 H9'A 20.3 . . ?
H7D C7 H9'A 109.0 . . ?
H7'B C7 H9'A 142.2 . . ?
H8'A C7 H9'A 92.9 . . ?
N6 C8 C7 114.1(12) . . ?
N6 C8 H8C 108.7 . . ?
C7 C8 H8C 108.7 . . ?
N6 C8 H8D 108.8 . . ?
C7 C8 H8D 108.8 . . ?
H8C C8 H8D 107.6 . . ?
N6 C8 H8'A 109.4 . . ?
C7 C8 H8'A 66.9 . . ?
H8C C8 H8'A 139.4 . . ?
H8D C8 H8'A 46.0 . . ?
N6 C8 H8'B 111.7 . . ?
C7 C8 H8'B 133.5 . . ?
H8C C8 H8'B 47.3 . . ?
H8D C8 H8'B 61.9 . . ?
H8'A C8 H8'B 104.6 . . ?
N5 C9 C10 115.9(12) . . ?
N5 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
N5 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
N5 C9 H10E 153.8 . . ?
C10 C9 H10E 40.8 . . ?
H9A C9 H10E 77.3 . . ?
H9B C9 H10E 93.6 . . ?
N5 C9 H11E 90.2 . . ?
C10 C9 H11E 132.0 . . ?
H9A C9 H11E 24.2 . . ?
H9B C9 H11E 99.3 . . ?
H10E C9 H11E 100.5 . . ?
N7 C10 C9 112.1(11) . . ?
N7 C10 H10C 109.2 . . ?
C9 C10 H10C 109.2 . . ?
N7 C10 H10D 109.2 . . ?
C9 C10 H10D 109.2 . . ?
H10C C10 H10D 107.9 . . ?
N7 C10 H10E 113.3 . . ?
C9 C10 H10E 57.8 . . ?
H10C C10 H10E 137.3 . . ?
H10D C10 H10E 53.8 . . ?
N7 C10 H10F 113.5 . . ?
C9 C10 H10F 134.2 . . ?
H10C C10 H10F 51.2 . . ?
H10D C10 H10F 58.1 . . ?
H10E C10 H10F 105.7 . . ?
N5 C11 C12 118.3(15) . . ?
N5 C11 H11C 107.8 . . ?
C12 C11 H11C 107.8 . . ?
N5 C11 H11D 107.7 . . ?
C12 C11 H11D 107.7 . . ?
H11C C11 H11D 107.1 . . ?
N5 C11 H7'A 89.6 . . ?
C12 C11 H7'A 133.7 . . ?
H11C C11 H7'A 26.0 . . ?
H11D C11 H7'A 96.2 . . ?
N5 C11 H11F 83.1 . . ?
C12 C11 H11F 87.8 . . ?
H11C C11 H11F 152.3 . . ?
H11D C11 H11F 45.4 . . ?
H7'A C11 H11F 134.5 . . ?
N5 C11 H12E 153.0 . . ?
C12 C11 H12E 41.1 . . ?
H11C C11 H12E 73.5 . . ?
H11D C11 H12E 97.1 . . ?
H7'A C11 H12E 98.1 . . ?
H11F C11 H12E 108.4 . . ?
N8 C12 C11 110.4(11) . . ?
N8 C12 H12C 109.6 . . ?
C11 C12 H12C 109.6 . . ?
N8 C12 H12D 109.6 . . ?
C11 C12 H12D 109.5 . . ?
H12C C12 H12D 108.1 . . ?
N8 C12 H12E 100.8 . . ?
C11 C12 H12E 71.9 . . ?
H12C C12 H12E 146.1 . . ?
H12D C12 H12E 45.3 . . ?
N8 C12 H12F 101.9 . . ?
C11 C12 H12F 147.5 . . ?
H12C C12 H12F 60.7 . . ?
H12D C12 H12F 53.8 . . ?
H12E C12 H12F 99.1 . . ?
N2 C13 C14 112.7(9) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.1 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C19 119.0(11) . . ?
C15 C14 C13 120.3(11) . . ?
C19 C14 C13 120.7(11) . . ?
C14 C15 C16 121.7(11) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 117.7(11) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C18 C17 C16 119.1(12) . . ?
C18 C17 C20 123.2(11) . . ?
C16 C17 C20 117.6(11) . . ?
C17 C18 C19 123.4(12) . . ?
C17 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C14 119.0(12) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
C17 C20 N6 109.0(10) . . ?
C17 C20 H20A 109.9 . . ?
N6 C20 H20A 109.9 . . ?
C17 C20 H20B 109.9 . . ?
N6 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N3 C21 C22 113.4(10) . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C27 C22 C23 118.1(11) . . ?
C27 C22 C21 120.7(11) . . ?
C23 C22 C21 121.2(11) . . ?
C24 C23 C22 119.7(11) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 122.1(10) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 117.8(11) . . ?
C24 C25 C28 120.8(10) . . ?
C26 C25 C28 121.4(11) . . ?
C27 C26 C25 120.1(12) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 122.0(11) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 H27 119.0 . . ?
C25 C28 N7 112.2(8) . . ?
C25 C28 H28A 109.2 . . ?
N7 C28 H28A 109.2 . . ?
C25 C28 H28B 109.2 . . ?
N7 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 N4 112.1(10) . . ?
C30 C29 H29A 109.2 . . ?
N4 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
N4 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C35 C30 C31 117.9(11) . . ?
C35 C30 C29 120.6(11) . . ?
C31 C30 C29 121.6(12) . . ?
C32 C31 C30 120.4(13) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 122.1(12) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 116.9(12) . . ?
C32 C33 C36 121.6(12) . . ?
C34 C33 C36 121.5(12) . . ?
C35 C34 C33 122.8(13) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C30 119.8(12) . . ?
C34 C35 H35 120.1 . . ?
C30 C35 H35 120.1 . . ?
C33 C36 N8 112.9(8) . . ?
C33 C36 H36A 109.0 . . ?
N8 C36 H36A 109.0 . . ?
C33 C36 H36B 109.0 . . ?
N8 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
N9 C37 C38 116.3(11) . . ?
N9 C37 H37A 108.2 . . ?
C38 C37 H37A 108.2 . . ?
N9 C37 H37B 108.2 . . ?
C38 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 N10 109.8(10) . . ?
C37 C38 H38A 109.7 . . ?
N10 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
N10 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
N9 C39 C40 116.5(11) . . ?
N9 C39 H39A 108.2 . . ?
C40 C39 H39A 108.2 . . ?
N9 C39 H39B 108.2 . . ?
C40 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
N12 C40 C39 115.2(10) . . ?
N12 C40 H40A 108.5 . . ?
C39 C40 H40A 108.5 . . ?
N12 C40 H40B 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
N9 C41 C42 116.8(11) . . ?
N9 C41 H41A 108.1 . . ?
C42 C41 H41A 108.1 . . ?
N9 C41 H41B 108.1 . . ?
C42 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 N11 111.5(9) . . ?
C41 C42 H42A 109.3 . . ?
N11 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
N11 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
N13 C43 C44 120(2) . . ?
N13 C43 H43A 107.3 . . ?
C44 C43 H43A 107.3 . . ?
N13 C43 H43B 107.3 . . ?
C44 C43 H43B 107.3 . . ?
H43A C43 H43B 106.9 . . ?
N13 C43 H43D 83.1 . . ?
C44 C43 H43D 81.8 . . ?
H43A C43 H43D 158.7 . . ?
H43B C43 H43D 51.8 . . ?
N13 C43 H44C 156.1 . . ?
C44 C43 H44C 39.2 . . ?
H43A C43 H44C 77.0 . . ?
H43B C43 H44C 93.3 . . ?
H43D C43 H44C 101.2 . . ?
N13 C43 H47C 86.2 . . ?
C44 C43 H47C 124.0 . . ?
H43A C43 H47C 21.6 . . ?
H43B C43 H47C 110.0 . . ?
H43D C43 H47C 153.9 . . ?
H44C C43 H47C 98.2 . . ?
C43 C44 N14 109.1(14) . . ?
C43 C44 H44A 109.8 . . ?
N14 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
N14 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C43 C44 H44C 61.6 . . ?
N14 C44 H44C 110.4 . . ?
H44A C44 H44C 51.0 . . ?
H44B C44 H44C 139.2 . . ?
C43 C44 H44D 141.0 . . ?
N14 C44 H44D 109.4 . . ?
H44A C44 H44D 61.8 . . ?
H44B C44 H44D 49.7 . . ?
H44C C44 H44D 109.6 . . ?
C46 C45 N13 112.0(18) . . ?
C46 C45 H45A 109.2 . . ?
N13 C45 H45A 109.2 . . ?
C46 C45 H45B 109.3 . . ?
N13 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H43C 133.9 . . ?
N13 C45 H43C 86.2 . . ?
H45A C45 H43C 103.3 . . ?
H45B C45 H43C 27.4 . . ?
C46 C45 H46C 40.7 . . ?
N13 C45 H46C 149.2 . . ?
H45A C45 H46C 96.3 . . ?
H45B C45 H46C 77.6 . . ?
H43C C45 H46C 104.9 . . ?
N15 C46 C45 110.5(15) . . ?
N15 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
N15 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
N15 C46 H46C 104.4 . . ?
C45 C46 H46C 59.6 . . ?
H46A C46 H46C 145.9 . . ?
H46B C46 H46C 55.7 . . ?
N15 C46 H46D 106.1 . . ?
C45 C46 H46D 143.1 . . ?
H46A C46 H46D 60.0 . . ?
H46B C46 H46D 52.4 . . ?
H46C C46 H46D 107.4 . . ?
N13 C47 C48 113.9(16) . . ?
N13 C47 H47A 108.8 . . ?
C48 C47 H47A 108.8 . . ?
N13 C47 H47B 108.8 . . ?
C48 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
N13 C47 H45C 89.2 . . ?
C48 C47 H45C 126.9 . . ?
H47A C47 H45C 21.5 . . ?
H47B C47 H45C 107.2 . . ?
N13 C47 H48C 153.1 . . ?
C48 C47 H48C 41.4 . . ?
H47A C47 H48C 78.3 . . ?
H47B C47 H48C 92.8 . . ?
H45C C47 H48C 99.8 . . ?
N16 C48 C47 113.6(15) . . ?
N16 C48 H48A 108.9 . . ?
C47 C48 H48A 108.9 . . ?
N16 C48 H48B 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
N16 C48 H48C 112.6 . . ?
C47 C48 H48C 61.8 . . ?
H48A C48 H48C 137.6 . . ?
H48B C48 H48C 49.9 . . ?
N16 C48 H48D 111.6 . . ?
C47 C48 H48D 134.8 . . ?
H48A C48 H48D 55.6 . . ?
H48B C48 H48D 53.8 . . ?
H48C C48 H48D 99.7 . . ?
C50 C49 N10 110.3(10) . . ?
C50 C49 H49A 109.6 . . ?
N10 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
N10 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C55 C50 C51 115.3(15) . . ?
C55 C50 C49 121.9(12) . . ?
C51 C50 C49 122.8(15) . . ?
C52 C51 C50 124.2(16) . . ?
C52 C51 H51 117.9 . . ?
C50 C51 H51 117.9 . . ?
C53 C52 C51 118.9(13) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 121.8(15) . . ?
C52 C53 C56 120.2(14) . . ?
C54 C53 C56 117.9(15) . . ?
C53 C54 C55 116.7(15) . . ?
C53 C54 H54 121.7 . . ?
C55 C54 H54 121.6 . . ?
C50 C55 C54 123.0(13) . . ?
C50 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C53 C56 N15 109.2(11) . . ?
C53 C56 H56A 109.8 . . ?
N15 C56 H56A 109.9 . . ?
C53 C56 H56B 109.8 . . ?
N15 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
N11 C57 C58 111.9(9) . . ?
N11 C57 H57A 109.2 . . ?
C58 C57 H57A 109.2 . . ?
N11 C57 H57B 109.2 . . ?
C58 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C57 118.7(8) . . ?
C63 C58 C57 121.2(8) . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 C64 123.0(10) . . ?
C62 C61 C64 116.9(10) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C58 C63 H63A 120.0 . . ?
N12 C65 C66 113.6(10) . . ?
N12 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
N12 C65 H65B 108.9 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C71 C66 C67 117.4(12) . . ?
C71 C66 C65 120.6(13) . . ?
C67 C66 C65 122.0(13) . . ?
C68 C67 C66 121.2(13) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 121.7(14) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C70 C69 C68 118.7(13) . . ?
C70 C69 C72 119.2(12) . . ?
C68 C69 C72 122.0(12) . . ?
C69 C70 C71 119.7(13) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C70 C71 C66 121.1(13) . . ?
C70 C71 H71 119.4 . . ?
C66 C71 H71 119.4 . . ?
N16 C72 C69 110.9(10) . . ?
N16 C72 H72A 109.5 . . ?
C69 C72 H72A 109.5 . . ?
N16 C72 H72B 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
N14 C64 C61 110.6(12) . . ?
N14 C64 H64A 109.5 . . ?
C61 C64 H64A 109.4 . . ?
N14 C64 H64B 109.6 . . ?
C61 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
N1 C1' H1'A 107.6 . . ?
N1 C1' H1'B 107.5 . . ?
H1'A C1' H1'B 107.4 . . ?
N1 C3' H4C 152.3 . . ?
N1 C3' H3'A 107.3 . . ?
H4C C3' H3'A 95.8 . . ?
N1 C3' H3'B 108.7 . . ?
H4C C3' H3'B 77.7 . . ?
H3'A C3' H3'B 107.3 . . ?
N1 C5' H5'A 108.5 . . ?
N1 C5' H5'B 107.2 . . ?
H5'A C5' H5'B 107.3 . . ?
N5 C7' H7'A 108.3 . . ?
N5 C7' H7'B 107.7 . . ?
H7'A C7' H7'B 107.5 . . ?
N5 C9' H9'A 107.4 . . ?
N5 C9' H9'B 110.5 . . ?
H9'A C9' H9'B 107.6 . . ?
N5 C11' H11E 107.6 . . ?
N5 C11' H11F 104.8 . . ?
H11E C11' H11F 108.4 . . ?
N13 C43' H43C 108.6 . . ?
N13 C43' H43D 109.3 . . ?
H43C C43' H43D 107.5 . . ?
N13 C45' H45C 108.3 . . ?
N13 C45' H45D 106.6 . . ?
H45C C45' H45D 107.9 . . ?
N13 C47' H47C 106.8 . . ?
N13 C47' H47D 107.6 . . ?
H47C C47' H47D 107.7 . . ?
C5 N1 C5' 49.1(16) . . ?
C5 N1 C1' 65.2(13) . . ?
C5' N1 C1' 110.3(11) . . ?
C5 N1 C3' 146(2) . . ?
C5' N1 C3' 111.1(12) . . ?
C1' N1 C3' 109.9(11) . . ?
C5 N1 C3 110(2) . . ?
C5' N1 C3 62.4(12) . . ?
C1' N1 C3 144.5(18) . . ?
C3' N1 C3 52.3(14) . . ?
C5 N1 C1 109.9(19) . . ?
C5' N1 C1 138.5(18) . . ?
C1' N1 C1 47.6(14) . . ?
C3' N1 C1 63.9(13) . . ?
C3 N1 C1 112.6(17) . . ?
C5 N1 H1 107.9 . . ?
C5' N1 H1 112.6 . . ?
C1' N1 H1 106.7 . . ?
C3' N1 H1 106.0 . . ?
C3 N1 H1 107.9 . . ?
C1 N1 H1 107.9 . . ?
C13 N2 C2 115.4(8) . . ?
C13 N2 H2A 108.4 . . ?
C2 N2 H2A 108.4 . . ?
C13 N2 H2B 108.4 . . ?
C2 N2 H2B 108.4 . . ?
H2A N2 H2B 107.5 . . ?
C21 N3 C4 115.2(9) . . ?
C21 N3 H3A 108.5 . . ?
C4 N3 H3A 108.5 . . ?
C21 N3 H3B 108.5 . . ?
C4 N3 H3B 108.5 . . ?
H3A N3 H3B 107.5 . . ?
C6 N4 C29 113.3(9) . . ?
C6 N4 H4A 108.9 . . ?
C29 N4 H4A 108.9 . . ?
C6 N4 H4B 108.9 . . ?
C29 N4 H4B 108.9 . . ?
H4A N4 H4B 107.7 . . ?
C11' N5 C7 138.5(17) . . ?
C11' N5 C11 47.7(13) . . ?
C7 N5 C11 108.5(13) . . ?
C11' N5 C9 63.2(12) . . ?
C7 N5 C9 112.5(12) . . ?
C11 N5 C9 108.9(11) . . ?
C11' N5 C7' 110.2(16) . . ?
C7 N5 C7' 44.6(13) . . ?
C11 N5 C7' 66.4(11) . . ?
C9 N5 C7' 140.8(16) . . ?
C11' N5 C9' 109.2(14) . . ?
C7 N5 C9' 66.0(10) . . ?
C11 N5 C9' 140.9(14) . . ?
C9 N5 C9' 49.6(11) . . ?
C7' N5 C9' 107.9(15) . . ?
C11' N5 H5 111.2 . . ?
C7 N5 H5 109.0 . . ?
C11 N5 H5 108.9 . . ?
C9 N5 H5 108.9 . . ?
C7' N5 H5 109.1 . . ?
C9' N5 H5 109.3 . . ?
C8 N6 C20 111.9(9) . . ?
C8 N6 H6A 109.2 . . ?
C20 N6 H6A 109.3 . . ?
C8 N6 H6B 109.2 . . ?
C20 N6 H6B 109.2 . . ?
H6A N6 H6B 107.9 . . ?
C28 N7 C10 113.6(8) . . ?
C28 N7 H7A 108.9 . . ?
C10 N7 H7A 108.9 . . ?
C28 N7 H7B 108.8 . . ?
C10 N7 H7B 108.8 . . ?
H7A N7 H7B 107.7 . . ?
C12 N8 C36 114.7(8) . . ?
C12 N8 H8A 108.6 . . ?
C36 N8 H8A 108.6 . . ?
C12 N8 H8B 108.6 . . ?
C36 N8 H8B 108.6 . . ?
H8A N8 H8B 107.6 . . ?
C39 N9 C37 111.7(11) . . ?
C39 N9 C41 106.8(10) . . ?
C37 N9 C41 110.6(9) . . ?
C39 N9 H9 109.2 . . ?
C37 N9 H9 109.2 . . ?
C41 N9 H9 109.2 . . ?
C49 N10 C38 110.7(9) . . ?
C49 N10 H10A 109.5 . . ?
C38 N10 H10A 109.5 . . ?
C49 N10 H10B 109.5 . . ?
C38 N10 H10B 109.5 . . ?
H10A N10 H10B 108.1 . . ?
C57 N11 C42 111.6(8) . . ?
C57 N11 H11A 109.3 . . ?
C42 N11 H11A 109.3 . . ?
C57 N11 H11B 109.3 . . ?
C42 N11 H11B 109.3 . . ?
H11A N11 H11B 108.0 . . ?
C65 N12 C40 114.6(9) . . ?
C65 N12 H12A 108.6 . . ?
C40 N12 H12A 108.6 . . ?
C65 N12 H12B 108.6 . . ?
C40 N12 H12B 108.6 . . ?
H12A N12 H12B 107.6 . . ?
C43 N13 C47' 64.6(14) . . ?
C43 N13 C43' 50.0(15) . . ?
C47' N13 C43' 112.9(18) . . ?
C43 N13 C47 113.1(16) . . ?
C47' N13 C47 53.1(14) . . ?
C43' N13 C47 143.5(18) . . ?
C43 N13 C45' 144.2(18) . . ?
C47' N13 C45' 114.2(15) . . ?
C43' N13 C45' 110.4(16) . . ?
C47 N13 C45' 62.4(13) . . ?
C43 N13 C45 108.1(15) . . ?
C47' N13 C45 148.9(17) . . ?
C43' N13 C45 60.2(13) . . ?
C47 N13 C45 112.3(14) . . ?
C45' N13 C45 52.8(14) . . ?
C43 N13 H13 107.7 . . ?
C47' N13 H13 103.2 . . ?
C43' N13 H13 108.4 . . ?
C47 N13 H13 107.7 . . ?
C45' N13 H13 107.2 . . ?
C45 N13 H13 107.7 . . ?
C64 N14 C44 112.4(11) . . ?
C64 N14 H14A 109.2 . . ?
C44 N14 H14A 109.1 . . ?
C64 N14 H14B 109.0 . . ?
C44 N14 H14B 109.1 . . ?
H14A N14 H14B 107.9 . . ?
C46 N15 C56 113.2(11) . . ?
C46 N15 H15A 108.9 . . ?
C56 N15 H15A 108.9 . . ?
C46 N15 H15B 109.0 . . ?
C56 N15 H15B 109.0 . . ?
H15A N15 H15B 107.7 . . ?
C48 N16 C72 113.1(10) . . ?
C48 N16 H16A 108.9 . . ?
C72 N16 H16A 109.0 . . ?
C48 N16 H16B 109.0 . . ?
C72 N16 H16B 109.0 . . ?
H16A N16 H16B 107.8 . . ?
H1D O1W H1C 108.1 . . ?
H2E O2W H2F 125.0 . . ?
H3E O3W H3F 106.7 . . ?
H4F O4W H4E 109.0 . . ?
H5C O5W H5D 106.6 . . ?
H6E O6W H6F 108.7 . . ?
H7E O7W H7F 106.2 . . ?
H8F O8W H8E 109.7 . . ?
H9C O9W H9D 112.6 . . ?
H10G O10W H10H 104.2 . . ?
H11G O11W H11H 107.7 . . ?
H12G O12W H12H 109.4 . . ?
O13W O13A O14A 130(6) . . ?
O14W O14A O13A 116(10) . . ?
O3 P1 O2 114.6(5) . . ?
O3 P1 O1 110.3(5) . . ?
O2 P1 O1 109.6(4) . . ?
O3 P1 O4 105.5(4) . . ?
O2 P1 O4 110.3(5) . . ?
O1 P1 O4 106.1(6) . . ?
O7 P2 O5 118.4(5) . . ?
O7 P2 O8 106.2(5) . . ?
O5 P2 O8 110.2(5) . . ?
O7 P2 O6 106.1(5) . . ?
O5 P2 O6 109.0(5) . . ?
O8 P2 O6 106.5(6) . . ?
O9 P3 O11 113.5(5) . . ?
O9 P3 O10 108.9(6) . . ?
O11 P3 O10 107.4(5) . . ?
O9 P3 O12 107.0(5) . . ?
O11 P3 O12 110.1(5) . . ?
O10 P3 O12 109.8(7) . . ?
O16 P4 O14 110.9(5) . . ?
O16 P4 O15 109.8(5) . . ?
O14 P4 O15 110.8(5) . . ?
O16 P4 O13 107.5(5) . . ?
O14 P4 O13 112.4(5) . . ?
O15 P4 O13 105.3(4) . . ?
O17 P5 O20 106.7(7) . . ?
O17 P5 O19 111.2(6) . . ?
O20 P5 O19 111.0(10) . . ?
O17 P5 O18 109.2(7) . . ?
O20 P5 O18 108.7(11) . . ?
O19 P5 O18 109.9(6) . . ?
O22 P6 O24 111.9(6) . . ?
O22 P6 O23 110.2(6) . . ?
O24 P6 O23 109.2(7) . . ?
O22 P6 O21 108.7(6) . . ?
O24 P6 O21 108.7(6) . . ?
O23 P6 O21 108.1(7) . . ?
O28 P7 O26 114.5(6) . . ?
O28 P7 O27 110.8(7) . . ?
O26 P7 O27 109.5(6) . . ?
O28 P7 O25 110.1(8) . . ?
O26 P7 O25 104.7(7) . . ?
O27 P7 O25 106.9(8) . . ?
O30 P8 O29 113.6(7) . . ?
O30 P8 O31 107.3(6) . . ?
O29 P8 O31 112.4(8) . . ?
O30 P8 O32 109.1(6) . . ?
O29 P8 O32 107.4(6) . . ?
O31 P8 O32 106.9(8) . . ?
O36 P9 O33 115.6(6) . . ?
O36 P9 O34 111.0(6) . . ?
O33 P9 O34 108.9(6) . . ?
O36 P9 O35 109.2(6) . . ?
O33 P9 O35 106.8(6) . . ?
O34 P9 O35 104.8(6) . . ?
O37 P10 O38 108.8(12) . . ?
O37 P10 O39 103.0(11) . . ?
O38 P10 O39 110.2(9) . . ?
O37 P10 O40 112.9(13) . . ?
O38 P10 O40 111.6(8) . . ?
O39 P10 O40 110.0(9) . . ?
O41 P11 O43 109.2(8) . . ?
O41 P11 O42 106.2(9) . . ?
O43 P11 O42 109.6(8) . . ?
O41 P11 O44 108.5(9) . . ?
O43 P11 O44 115.1(9) . . ?
O42 P11 O44 107.9(9) . . ?
O48 P12 O46 112.1(6) . . ?
O48 P12 O45 113.8(8) . . ?
O46 P12 O45 103.7(7) . . ?
O48 P12 O47 110.4(7) . . ?
O46 P12 O47 105.1(7) . . ?
O45 P12 O47 111.2(8) . . ?
O49 P13 O50 114.9(10) . . ?
O49 P13 O51 102.6(10) . . ?
O50 P13 O51 108.0(7) . . ?
O49 P13 O52 111.3(9) . . ?
O50 P13 O52 111.4(7) . . ?
O51 P13 O52 107.9(8) . . ?
O53 P14 O54 111.4(7) . . ?
O53 P14 O56 111.3(8) . . ?
O54 P14 O56 104.6(6) . . ?
O53 P14 O55 111.3(9) . . ?
O54 P14 O55 115.6(7) . . ?
O56 P14 O55 102.0(7) . . ?
O60 P15 O58 110.3(7) . . ?
O60 P15 O57 109.3(7) . . ?
O58 P15 O57 109.3(7) . . ?
O60 P15 O59 109.9(7) . . ?
O58 P15 O59 109.0(7) . . ?
O57 P15 O59 109.0(7) . . ?
O20W P16 O64 112(4) . . ?
O20W P16 O62 68(4) . . ?
O64 P16 O62 110.2(8) . . ?
O20W P16 O61 44(4) . . ?
O64 P16 O61 109.6(8) . . ?
O62 P16 O61 109.7(8) . . ?
O20W P16 O63 137(4) . . ?
O64 P16 O63 109.4(8) . . ?
O62 P16 O63 109.3(8) . . ?
O61 P16 O63 108.6(8) . . ?
O20W P16 O19W 21(3) . . ?
O64 P16 O19W 128(2) . . ?
O62 P16 O19W 53(3) . . ?
O61 P16 O19W 57(3) . . ?
O63 P16 O19W 122(2) . . ?
O20W O61 P16 44(3) . . ?
O21W O62 O20W 159(6) . . ?
O21W O62 P16 144(7) . . ?
O20W O62 P16 41(2) . . ?
O21W O62 O19W 121(4) . . ?
O20W O62 O19W 41(3) . . ?
P16 O62 O19W 80(3) . . ?
O62' P16' O63' 111.9(7) . . ?
O62' P16' O61' 110.9(7) . . ?
O63' P16' O61' 108.2(7) . . ?
O62' P16' O64' 110.6(7) . . ?
O63' P16' O64' 108.2(7) . . ?
O61' P16' O64' 106.9(7) . . ?
P16' O61' O20W 131(2) . . ?
O20W O19W O62 62(3) . . ?
O20W O19W O20A 63(3) . . ?
O62 O19W O20A 98(3) . . ?
O20W O19W P16 20(3) . . ?
O62 O19W P16 47.3(12) . . ?
O20A O19W P16 82(2) . . ?
P16 O20W O19W 138(6) . . ?
P16 O20W O61 92(5) . . ?
O19W O20W O61 108(6) . . ?
P16 O20W O62 70(3) . . ?
O19W O20W O62 77(4) . . ?
O61 O20W O62 154(6) . . ?
P16 O20W O20A 140(5) . . ?
O19W O20W O20A 76(3) . . ?
O61 O20W O20A 95(5) . . ?
O62 O20W O20A 111(4) . . ?
P16 O20W O61' 76(4) . . ?
O19W O20W O61' 130(4) . . ?
O61 O20W O61' 23(3) . . ?
O62 O20W O61' 146(4) . . ?
O20A O20W O61' 97(3) . . ?
O20W O20A O19W 41(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.46(3) . ?
C1 C2 1.509(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.543(15) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C2 H2'A 0.9663 . ?
C2 H2'B 0.9725 . ?
C3 N1 1.45(4) . ?
C3 C4 1.514(10) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 N3 1.488(15) . ?
C4 H4C 0.9601 . ?
C4 H4D 0.9600 . ?
C4 H4'A 0.9764 . ?
C4 H4'B 0.9735 . ?
C5 N1 1.39(4) . ?
C5 C6 1.497(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.483(15) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 H6'A 1.0045 . ?
C6 H6'B 1.0225 . ?
C7 N5 1.42(2) . ?
C7 C8 1.501(10) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C8 N6 1.488(14) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C8 H8'A 1.0190 . ?
C8 H8'B 0.9365 . ?
C9 N5 1.46(2) . ?
C9 C10 1.522(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N7 1.511(14) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 H10E 1.0062 . ?
C10 H10F 0.9395 . ?
C11 N5 1.44(2) . ?
C11 C12 1.499(10) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12 N8 1.479(15) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 H12E 1.0702 . ?
C12 H12F 0.9633 . ?
C13 N2 1.457(17) . ?
C13 C14 1.474(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.382(16) . ?
C14 C19 1.399(17) . ?
C15 C16 1.404(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.419(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.355(16) . ?
C17 C20 1.521(17) . ?
C18 C19 1.364(17) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N6 1.527(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N3 1.472(15) . ?
C21 C22 1.496(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.378(17) . ?
C22 C23 1.398(15) . ?
C23 C24 1.376(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(15) . ?
C25 C28 1.483(16) . ?
C26 C27 1.370(17) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N7 1.502(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.484(18) . ?
C29 N4 1.497(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.376(18) . ?
C30 C31 1.401(17) . ?
C31 C32 1.357(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(18) . ?
C33 C36 1.499(17) . ?
C34 C35 1.362(18) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N8 1.503(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N9 1.460(17) . ?
C37 C38 1.509(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N10 1.548(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N9 1.447(16) . ?
C39 C40 1.513(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N12 1.469(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N9 1.477(16) . ?
C41 C42 1.513(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N11 1.520(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N13 1.41(3) . ?
C43 C44 1.498(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N14 1.531(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9639 . ?
C44 H44D 0.9356 . ?
C45 C46 1.494(10) . ?
C45 N13 1.58(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N15 1.487(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46C 0.9910 . ?
C46 H46D 0.9340 . ?
C47 N13 1.48(3) . ?
C47 C48 1.503(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 N16 1.470(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 1.0215 . ?
C48 H48D 1.0137 . ?
C49 C50 1.47(2) . ?
C49 N10 1.531(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C55 1.37(2) . ?
C50 C51 1.390(17) . ?
C51 C52 1.36(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.34(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.40(2) . ?
C53 C56 1.52(2) . ?
C54 C55 1.41(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 N15 1.54(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 N11 1.500(15) . ?
C57 C58 1.540(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59A 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60A 0.9500 . ?
C61 C62 1.3900 . ?
C61 C64 1.510(16) . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C65 N12 1.427(16) . ?
C65 C66 1.550(19) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C71 1.372(18) . ?
C66 C67 1.382(19) . ?
C67 C68 1.302(19) . ?
C67 H67 0.9500 . ?
C68 C69 1.378(17) . ?
C68 H68 0.9500 . ?
C69 C70 1.350(19) . ?
C69 C72 1.529(18) . ?
C70 C71 1.362(18) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 N16 1.520(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C64 N14 1.496(18) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C1' N1 1.427(19) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C3' N1 1.452(19) . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9601 . ?
C5' N1 1.42(2) . ?
C5' H5'A 0.9603 . ?
C5' H5'B 0.9598 . ?
C7' N5 1.47(3) . ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9598 . ?
C9' N5 1.52(3) . ?
C9' H9'A 0.9599 . ?
C9' H9'B 0.9599 . ?
C11' N5 1.41(3) . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C43' N13 1.44(3) . ?
C43' H43C 0.9602 . ?
C43' H43D 0.9599 . ?
C45' N13 1.49(3) . ?
C45' H45C 0.9600 . ?
C45' H45D 0.9600 . ?
C47' N13 1.44(3) . ?
C47' H47C 0.9601 . ?
C47' H47D 0.9600 . ?
N1 H1 0.9300 . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 H5 0.9300 . ?
N6 H6A 0.9200 . ?
N6 H6B 0.9200 . ?
N7 H7A 0.9200 . ?
N7 H7B 0.9200 . ?
N8 H8A 0.9200 . ?
N8 H8B 0.9200 . ?
N9 H9 0.9300 . ?
N10 H10A 0.9200 . ?
N10 H10B 0.9200 . ?
N11 H11A 0.9200 . ?
N11 H11B 0.9200 . ?
N12 H12A 0.9200 . ?
N12 H12B 0.9200 . ?
N13 H13 0.9300 . ?
N14 H14A 0.9200 . ?
N14 H14B 0.9200 . ?
N15 H15A 0.9200 . ?
N15 H15B 0.9200 . ?
N16 H16A 0.9200 . ?
N16 H16B 0.9200 . ?
O1 P1 1.542(9) . ?
O2 P1 1.499(7) . ?
O3 P1 1.500(8) . ?
O4 P1 1.570(10) . ?
O5 P2 1.518(8) . ?
O6 P2 1.561(8) . ?
O7 P2 1.499(8) . ?
O8 P2 1.545(10) . ?
O9 P3 1.486(8) . ?
O10 P3 1.545(11) . ?
O11 P3 1.504(8) . ?
O12 P3 1.564(9) . ?
O13 P4 1.568(8) . ?
O14 P4 1.525(8) . ?
O15 P4 1.562(8) . ?
O16 P4 1.517(8) . ?
O17 P5 1.472(9) . ?
O18 P5 1.530(15) . ?
O19 P5 1.525(12) . ?
O20 P5 1.498(12) . ?
O21 P6 1.591(8) . ?
O22 P6 1.551(7) . ?
O23 P6 1.577(8) . ?
O24 P6 1.569(8) . ?
O25 P7 1.588(13) . ?
O26 P7 1.528(10) . ?
O27 P7 1.573(12) . ?
O28 P7 1.507(12) . ?
O29 P8 1.507(12) . ?
O30 P8 1.496(9) . ?
O31 P8 1.513(12) . ?
O32 P8 1.529(10) . ?
O33 P9 1.556(8) . ?
O34 P9 1.593(8) . ?
O35 P9 1.621(8) . ?
O36 P9 1.524(7) . ?
O37 P10 1.446(16) . ?
O38 P10 1.476(13) . ?
O39 P10 1.478(13) . ?
O40 P10 1.571(15) . ?
O41 P11 1.486(14) . ?
O42 P11 1.514(14) . ?
O43 P11 1.507(13) . ?
O44 P11 1.555(16) . ?
O45 P12 1.513(12) . ?
O46 P12 1.514(10) . ?
O47 P12 1.549(13) . ?
O48 P12 1.456(12) . ?
O49 P13 1.464(12) . ?
O50 P13 1.467(11) . ?
O51 P13 1.526(12) . ?
O52 P13 1.567(13) . ?
O53 P14 1.488(13) . ?
O54 P14 1.504(10) . ?
O55 P14 1.593(14) . ?
O56 P14 1.547(11) . ?
O57 P15 1.580(8) . ?
O58 P15 1.574(8) . ?
O59 P15 1.587(8) . ?
O60 P15 1.572(8) . ?
O1W H1D 0.8648 . ?
O1W H1C 0.8538 . ?
O2W H2E 0.8881 . ?
O2W H2F 0.8526 . ?
O3W H3E 0.9231 . ?
O3W H3F 0.8815 . ?
O4W H4F 0.8636 . ?
O4W H4E 0.8589 . ?
O5W H5C 0.8867 . ?
O5W H5D 0.8654 . ?
O6W H6E 0.8488 . ?
O6W H6F 0.8629 . ?
O7W H7E 0.8800 . ?
O7W H7F 0.8850 . ?
O8W H8F 0.8506 . ?
O8W H8E 0.8473 . ?
O9W H9C 0.8687 . ?
O9W H9D 0.8746 . ?
O10W H10G 0.8891 . ?
O10W H10H 0.8658 . ?
O11W H11G 0.8781 . ?
O11W H11H 0.8581 . ?
O12W H12G 0.8578 . ?
O12W H12H 0.8525 . ?
O13W O13A 1.46(7) . ?
O13A O14A 1.53(8) . ?
O14W O14A 0.70(6) . ?
P16 O20W 1.10(5) . ?
P16 O64 1.570(9) . ?
P16 O62 1.573(10) . ?
P16 O61 1.584(10) . ?
P16 O63 1.588(10) . ?
P16 O19W 2.11(4) . ?
O61 O20W 1.10(8) . ?
O62 O21W 1.16(6) . ?
O62 O20W 1.55(7) . ?
O62 O19W 1.71(9) . ?
P16' O62' 1.556(8) . ?
P16' O63' 1.577(8) . ?
P16' O61' 1.590(9) . ?
P16' O64' 1.598(9) . ?
O61' O20W 1.73(5) . ?
O19W O20W 1.15(5) . ?
O19W O20A 1.71(5) . ?
O20W O20A 1.57(5) . ?
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
N2 H2A O2W 0.92 1.92 2.837(2) 172.9 .
N2 H2B O1W 0.92 1.91 2.818(2) 169.7 .
N3 H3A O1W 0.92 1.91 2.830(2) 175.3 .
N3 H3B O16 0.92 1.85 2.762(2) 170.0 2_646
N4 H4A O2W 0.92 1.89 2.810(2) 174.7 .
N4 H4B O16 0.92 1.87 2.792(2) 178.3 2_646
N6 H6A O54 0.92 1.90 2.790(2) 167.9 .
N6 H6B O7 0.92 1.94 2.860(2) 178.4 .
N7 H7A O6W 0.92 1.97 2.888(2) 178.1 .
N7 H7B O7 0.92 1.89 2.804(2) 171.6 .
N8 H8A O6W 0.92 1.95 2.850(2) 164.3 .
N8 H8B O54 0.92 1.89 2.797(2) 169.9 .
N10 H10A O30 0.92 1.91 2.807(2) 163.1 1_554
N10 H10B O3 0.92 1.87 2.790(2) 173.6 .
N11 H11A O3 0.92 1.94 2.825(2) 162.1 .
N11 H11B O26 0.92 1.87 2.786(2) 173.7 .
N12 H12A O26 0.92 1.91 2.820(2) 167.5 .
N12 H12B O30 0.92 1.91 2.840(2) 176.1 1_554
N14 H14A O7W 0.92 1.86 2.771(2) 175.0 .
N14 H14B O8W 0.92 1.86 2.780(2) 175.0 .
N15 H15A O9W 0.92 1.88 2.790(2) 176.0 .
N15 H15B O8W 0.92 1.94 2.857(2) 174.0 .
N16 H16A O7W 0.92 1.83 2.750(2) 174.9 .
N16 H16B O9W 0.92 1.92 2.846(2) 175.8 .
O1W H1C O3W 0.85 1.91 2.718(2) 158.4 .
O2W H2E O5W 0.89 1.86 2.688(2) 154.0 .
O3W H3E O5W 0.92 1.95 2.788(2) 149.8 .
O4W H4E O3W 0.86 2.01 2.766(2) 145.6 .
O5W H5C O4W 0.89 1.92 2.746(2) 153.7 .
O5W H5C O3W 0.89 2.21 2.788(2) 122.2 .
O6W H6F O4W 0.86 1.83 2.670(1) 158.0 .
O7W H7F O10W 0.88 1.81 2.638(2) 155.9 .
O8W H8E O12W 0.85 1.95 2.668(1) 142.0 .
O9W H9D O11W 0.87 1.88 2.716(2) 158.4 .
O10W H10G O11W 0.89 1.89 2.755(1) 160.2 .
O11W H11H O12W 0.86 1.97 2.775(1) 159.9 .
O12W H12H O10W 0.85 2.04 2.764(1) 140.1 .
O2W H2F O59 0.85 2.30 3.035(2) 144.0 2_656
O3W H3F O7 0.88 1.89 2.720(2) 157.3 .
O4W H4F O16 0.86 1.89 2.731(2) 163.3 2_646
O5W H5D O54 0.87 1.94 2.735(2) 149.9 .
O6W H6E O16W 0.85 1.98 2.817(2) 166.3 2_656
O7W H7E O38 0.88 1.76 2.610(2) 160.5 .
O9W H9C O35 0.87 2.02 2.860(2) 162.1 2_655
O10W H10H O26 0.87 1.79 2.639(2) 168.0 .
O11W H11G O30 0.88 1.88 2.720(2) 158.5 1_554
O12W H12G O3 0.86 1.96 2.708(2) 144.5 .
