#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/79/4117963.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_4117963
loop_
_publ_author_name
'Xiao-Bo Hu'
'Zhenxia Chen'
'Gangfeng Tang'
'Jun-Li Hou'
'Zhan-Ting Li'
_publ_section_title
;
 Single-Molecular Artificial Transmembrane Water Channels
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8384
_journal_page_last               8387
_journal_paper_doi               10.1021/ja302292c
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C82.5 H107.5 N10 O21.5'
_chemical_formula_weight         1583.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 120.7400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.5619(10)
_cell_length_b                   17.2565(6)
_cell_length_c                   32.5545(14)
_cell_measurement_reflns_used    4945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.14
_cell_measurement_theta_min      2.81
_cell_volume                     17653.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17321
_diffrn_reflns_theta_full        45.54
_diffrn_reflns_theta_max         45.54
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.8704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             6756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.806
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.1368
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3794
_refine_ls_wR_factor_ref         0.4156
_reflns_number_gt                4701
_reflns_number_total             6590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302292c_si_001.cif
_cod_data_source_block           cu_10411a_0ma
_cod_original_formula_sum        'C82.50 H107.50 N10 O21.50'
_cod_database_code               4117963
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.0000 -0.1258(8) 0.2500 0.057(4) Uani 1 2 d S
H1A H 1.0115 -0.1583 0.2353 0.068 Uiso 0.50 1 d PR
C2 C 0.9648(3) -0.0733(6) 0.2122(4) 0.053(3) Uani 1 1 d .
C3 C 0.9326(3) -0.0494(6) 0.2187(4) 0.060(3) Uani 1 1 d .
H3 H 0.9308 -0.0687 0.2449 0.072 Uiso 1 1 calc R
C4 C 0.9019(4) 0.0034(6) 0.1870(4) 0.068(3) Uani 1 1 d .
C5 C 0.9032(3) 0.0291(6) 0.1468(3) 0.051(3) Uani 1 1 d .
C6 C 0.9365(3) 0.0031(6) 0.1415(4) 0.060(3) Uani 1 1 d .
H6 H 0.9384 0.0203 0.1150 0.072 Uiso 1 1 calc R
C7 C 0.9673(4) -0.0480(6) 0.1744(4) 0.065(3) Uani 1 1 d .
C8 C 0.8724(4) 0.0187(7) 0.2360(4) 0.074(3) Uani 1 1 d .
H8A H 0.9010 0.0347 0.2620 0.089 Uiso 1 1 calc R
H8B H 0.8684 -0.0369 0.2402 0.089 Uiso 1 1 calc R
C9 C 0.8384(4) 0.0667(7) 0.2373(5) 0.071(3) Uani 1 1 d .
C10 C 0.7788(5) 0.0665(11) 0.2819(5) 0.092(4) Uani 1 1 d .
C11 C 0.7510(4) 0.1085(10) 0.2965(4) 0.085(4) Uani 1 1 d .
C12 C 0.7162(7) 0.0743(13) 0.2906(8) 0.166(7) Uani 1 1 d U
H12 H 0.7094 0.0234 0.2777 0.200 Uiso 1 1 calc R
C13 C 0.6891(7) 0.1118(14) 0.3030(9) 0.172(8) Uani 1 1 d U
H13 H 0.6643 0.0849 0.2977 0.206 Uiso 1 1 calc R
C14 C 0.6958(5) 0.1817(12) 0.3215(5) 0.118(6) Uani 1 1 d .
C15 C 0.7302(7) 0.2128(10) 0.3298(8) 0.155(8) Uani 1 1 d .
H15 H 0.7385 0.2605 0.3468 0.186 Uiso 1 1 calc R
C16 C 0.7572(6) 0.1792(11) 0.3148(8) 0.142(7) Uani 1 1 d .
H16 H 0.7805 0.2087 0.3181 0.171 Uiso 1 1 calc R
C17 C 0.6655(6) 0.2185(15) 0.3359(8) 0.144(7) Uani 1 1 d .
C18 C 0.6666(6) 0.1727(14) 0.3741(7) 0.175(9) Uani 1 1 d .
H18A H 0.6948 0.1767 0.4029 0.262 Uiso 1 1 calc R
H18B H 0.6605 0.1183 0.3641 0.262 Uiso 1 1 calc R
H18C H 0.6451 0.1922 0.3810 0.262 Uiso 1 1 calc R
C19 C 0.6246(6) 0.2290(15) 0.2942(7) 0.182(9) Uani 1 1 d .
H19A H 0.6055 0.2537 0.3031 0.273 Uiso 1 1 calc R
H19B H 0.6129 0.1785 0.2796 0.273 Uiso 1 1 calc R
H19C H 0.6272 0.2619 0.2713 0.273 Uiso 1 1 calc R
C20 C 0.6812(8) 0.2979(18) 0.3571(9) 0.218(12) Uani 1 1 d .
H20A H 0.6770 0.3341 0.3319 0.327 Uiso 1 1 calc R
H20B H 0.7116 0.2952 0.3813 0.327 Uiso 1 1 calc R
H20C H 0.6653 0.3161 0.3720 0.327 Uiso 1 1 calc R
C21 C 0.8711(3) 0.0845(6) 0.1125(4) 0.065(3) Uani 1 1 d .
H21A H 0.8440 0.0755 0.1116 0.078 Uiso 1 1 calc R
H21B H 0.8662 0.0730 0.0802 0.078 Uiso 1 1 calc R
C22 C 0.8825(3) 0.1690(6) 0.1230(4) 0.060(3) Uani 1 1 d .
C23 C 0.8691(3) 0.2090(7) 0.1513(3) 0.058(3) Uani 1 1 d .
H23 H 0.8531 0.1827 0.1625 0.069 Uiso 1 1 calc R
C24 C 0.8796(3) 0.2879(7) 0.1628(4) 0.059(3) Uani 1 1 d .
C25 C 0.9043(3) 0.3269(6) 0.1475(4) 0.057(3) Uani 1 1 d .
C26 C 0.9177(3) 0.2852(8) 0.1210(4) 0.063(3) Uani 1 1 d .
H26 H 0.9342 0.3109 0.1103 0.076 Uiso 1 1 calc R
C27 C 0.9077(4) 0.2073(8) 0.1096(4) 0.064(3) Uani 1 1 d .
C28 C 0.8420(4) 0.2951(6) 0.2042(4) 0.074(3) Uani 1 1 d .
H28A H 0.8572 0.2498 0.2245 0.089 Uiso 1 1 calc R
H28B H 0.8151 0.2763 0.1764 0.089 Uiso 1 1 calc R
C29 C 0.8324(5) 0.3496(8) 0.2314(5) 0.075(3) Uani 1 1 d .
C30 C 0.8127(5) 0.3416(9) 0.3111(6) 0.082(4) Uani 1 1 d .
C31 C 0.8080(5) 0.3795(7) 0.3490(7) 0.094(4) Uani 1 1 d .
C32 C 0.8405(5) 0.3721(7) 0.3959(6) 0.090(4) Uani 1 1 d .
H32 H 0.8653 0.3442 0.4025 0.108 Uiso 1 1 calc R
C33 C 0.8382(5) 0.4047(8) 0.4346(6) 0.106(4) Uani 1 1 d .
H33 H 0.8604 0.3971 0.4668 0.127 Uiso 1 1 calc R
C34 C 0.8018(5) 0.4487(8) 0.4236(6) 0.096(4) Uani 1 1 d .
C35 C 0.7704(5) 0.4582(8) 0.3760(6) 0.104(4) Uani 1 1 d .
H35 H 0.7462 0.4887 0.3689 0.125 Uiso 1 1 calc R
C36 C 0.7723(5) 0.4259(8) 0.3385(6) 0.104(5) Uani 1 1 d .
H36 H 0.7502 0.4346 0.3064 0.125 Uiso 1 1 calc R
C37 C 0.7980(6) 0.4859(9) 0.4640(6) 0.120(5) Uani 1 1 d U
C38 C 0.8386(9) 0.4706(16) 0.5126(7) 0.228(13) Uani 1 1 d U
H38A H 0.8629 0.4961 0.5134 0.343 Uiso 1 1 calc R
H38B H 0.8439 0.4147 0.5171 0.343 Uiso 1 1 calc R
H38C H 0.8349 0.4912 0.5383 0.343 Uiso 1 1 calc R
C39 C 0.7617(7) 0.4491(13) 0.4654(7) 0.184(10) Uani 1 1 d .
H39A H 0.7618 0.4663 0.4942 0.276 Uiso 1 1 calc R
H39B H 0.7646 0.3926 0.4661 0.276 Uiso 1 1 calc R
H39C H 0.7349 0.4643 0.4370 0.276 Uiso 1 1 calc R
C40 C 0.7911(12) 0.5678(13) 0.4555(9) 0.30(2) Uani 1 1 d .
H40A H 0.8150 0.5907 0.4541 0.443 Uiso 1 1 calc R
H40B H 0.7891 0.5918 0.4815 0.443 Uiso 1 1 calc R
H40C H 0.7647 0.5767 0.4251 0.443 Uiso 1 1 calc R
C41 C 0.9175(3) 0.4102(6) 0.1614(4) 0.068(3) Uani 1 1 d .
H41A H 0.8958 0.4372 0.1657 0.082 Uiso 1 1 calc R
H41B H 0.9192 0.4366 0.1355 0.082 Uiso 1 1 calc R
C42 C 0.9602(4) 0.4150(6) 0.2072(4) 0.058(3) Uani 1 1 d .
C43 C 0.9627(4) 0.4142(6) 0.2505(5) 0.073(3) Uani 1 1 d .
H43 H 0.9372 0.4131 0.2516 0.088 Uiso 1 1 calc R
C44 C 0.9973(4) 0.4149(6) 0.2059(4) 0.065(3) Uani 1 1 d .
C45 C 1.0308(4) 0.4232(7) 0.1590(4) 0.079(4) Uani 1 1 d .
H45A H 1.0505 0.3798 0.1761 0.095 Uiso 1 1 calc R
H45B H 1.0456 0.4725 0.1735 0.095 Uiso 1 1 calc R
C46 C 1.0166(5) 0.4211(7) 0.1062(5) 0.072(3) Uani 1 1 d .
C47 C 1.0461(4) 0.3708(10) 0.0398(5) 0.078(4) Uani 1 1 d .
C48 C 1.0407(4) 0.3623(8) -0.0089(4) 0.072(3) Uani 1 1 d .
C49 C 1.0463(5) 0.4223(8) -0.0321(5) 0.093(4) Uani 1 1 d .
H49 H 1.0527 0.4725 -0.0181 0.112 Uiso 1 1 calc R
C50 C 1.0425(4) 0.4103(9) -0.0771(5) 0.091(4) Uani 1 1 d .
H50 H 1.0463 0.4528 -0.0931 0.110 Uiso 1 1 calc R
C51 C 1.0331(4) 0.3372(8) -0.0985(5) 0.078(3) Uani 1 1 d .
C52 C 1.0274(6) 0.2792(9) -0.0751(5) 0.118(5) Uani 1 1 d .
H52 H 1.0206 0.2290 -0.0889 0.141 Uiso 1 1 calc R
C53 C 1.0311(5) 0.2912(9) -0.0306(5) 0.105(5) Uani 1 1 d .
H53 H 1.0267 0.2487 -0.0150 0.126 Uiso 1 1 calc R
C54 C 1.0296(5) 0.3256(8) -0.1473(5) 0.094(4) Uani 1 1 d .
C55 C 1.0486(7) 0.3922(9) -0.1614(6) 0.153(8) Uani 1 1 d .
H55A H 1.0398 0.3873 -0.1952 0.230 Uiso 1 1 calc R
H55B H 1.0797 0.3904 -0.1418 0.230 Uiso 1 1 calc R
H55C H 1.0384 0.4417 -0.1562 0.230 Uiso 1 1 calc R
C56 C 1.0506(4) 0.2509(8) -0.1474(5) 0.097(4) Uani 1 1 d .
H56A H 1.0377 0.2080 -0.1395 0.146 Uiso 1 1 calc R
H56B H 1.0810 0.2535 -0.1236 0.146 Uiso 1 1 calc R
H56C H 1.0467 0.2423 -0.1791 0.146 Uiso 1 1 calc R
C57 C 0.9841(6) 0.3160(14) -0.1829(7) 0.171(9) Uani 1 1 d .
H57A H 0.9703 0.3670 -0.1916 0.257 Uiso 1 1 calc R
H57B H 0.9707 0.2843 -0.1692 0.257 Uiso 1 1 calc R
H57C H 0.9809 0.2904 -0.2114 0.257 Uiso 1 1 calc R
C58 C 0.9163(4) 0.1952(7) 0.0414(5) 0.084(4) Uani 1 1 d .
H58A H 0.9075 0.2501 0.0379 0.101 Uiso 1 1 calc R
H58B H 0.8925 0.1655 0.0155 0.101 Uiso 1 1 calc R
C59 C 0.9533(5) 0.1893(7) 0.0353(6) 0.082(4) Uani 1 1 d .
C60 C 1.0355(5) 0.1018(9) 0.0535(5) 0.082(4) Uani 1 1 d .
C61 C 1.0713(4) 0.1078(7) 0.0454(4) 0.071(3) Uani 1 1 d .
C62 C 1.1060(5) 0.1599(7) 0.0701(5) 0.091(4) Uani 1 1 d .
H62 H 1.1086 0.1888 0.0963 0.109 Uiso 1 1 calc R
C63 C 1.1354(4) 0.1693(8) 0.0568(5) 0.085(4) Uani 1 1 d .
H63 H 1.1585 0.2035 0.0749 0.102 Uiso 1 1 calc R
C64 C 1.1335(4) 0.1322(8) 0.0189(5) 0.081(4) Uani 1 1 d .
C65 C 1.1023(4) 0.0751(7) -0.0037(5) 0.087(4) Uani 1 1 d .
H65 H 1.1013 0.0439 -0.0283 0.104 Uiso 1 1 calc R
C66 C 1.0719(4) 0.0646(7) 0.0109(5) 0.091(4) Uani 1 1 d .
H66 H 1.0509 0.0253 -0.0042 0.110 Uiso 1 1 calc R
C67 C 1.1643(5) 0.1510(10) 0.0029(6) 0.112(5) Uani 1 1 d .
C68 C 1.1567(6) 0.1056(12) -0.0396(7) 0.158(7) Uani 1 1 d .
H68A H 1.1708 0.0552 -0.0292 0.237 Uiso 1 1 calc R
H68B H 1.1682 0.1339 -0.0566 0.237 Uiso 1 1 calc R
H68C H 1.1260 0.0979 -0.0609 0.237 Uiso 1 1 calc R
C69 C 1.2102(5) 0.1336(14) 0.0449(8) 0.180(9) Uani 1 1 d .
H69A H 1.2167 0.1674 0.0720 0.270 Uiso 1 1 calc R
H69B H 1.2306 0.1432 0.0344 0.270 Uiso 1 1 calc R
H69C H 1.2120 0.0794 0.0546 0.270 Uiso 1 1 calc R
C70 C 1.1585(7) 0.2398(10) -0.0119(7) 0.153(7) Uani 1 1 d .
H70A H 1.1296 0.2485 -0.0388 0.229 Uiso 1 1 calc R
H70B H 1.1792 0.2540 -0.0214 0.229 Uiso 1 1 calc R
H70C H 1.1633 0.2718 0.0153 0.229 Uiso 1 1 calc R
C71 C 1.0066(4) -0.0521(7) 0.1338(5) 0.081(4) Uani 1 1 d .
H71A H 1.0125 0.0042 0.1357 0.097 Uiso 1 1 calc R
H71B H 0.9799 -0.0624 0.1032 0.097 Uiso 1 1 calc R
C72 C 1.0427(4) -0.0962(7) 0.1350(6) 0.080(4) Uani 1 1 d .
C73 C 1.1116(4) -0.0730(10) 0.1119(5) 0.078(4) Uani 1 1 d .
C74 C 1.1470(4) -0.0937(8) 0.1033(4) 0.074(3) Uani 1 1 d .
C75 C 1.1759(6) -0.0439(10) 0.1096(6) 0.126(6) Uani 1 1 d .
H75 H 1.1770 0.0048 0.1238 0.151 Uiso 1 1 calc R
C76 C 1.2057(6) -0.0612(13) 0.0959(6) 0.138(6) Uani 1 1 d .
H76 H 1.2242 -0.0207 0.0982 0.166 Uiso 1 1 calc R
C77 C 1.2102(5) -0.1301(10) 0.0800(5) 0.098(4) Uani 1 1 d .
C78 C 1.1809(5) -0.1898(10) 0.0784(6) 0.112(5) Uani 1 1 d .
H78 H 1.1824 -0.2415 0.0694 0.135 Uiso 1 1 calc R
C79 C 1.1515(5) -0.1693(10) 0.0900(6) 0.113(5) Uani 1 1 d .
H79 H 1.1329 -0.2084 0.0892 0.135 Uiso 1 1 calc R
C80 C 1.2402(4) -0.1468(9) 0.0609(5) 0.100(4) Uani 1 1 d .
C81 C 1.2518(5) -0.2349(9) 0.0677(6) 0.132(6) Uani 1 1 d .
H81A H 1.2721 -0.2456 0.0572 0.198 Uiso 1 1 calc R
H81B H 1.2259 -0.2656 0.0486 0.198 Uiso 1 1 calc R
H81C H 1.2646 -0.2487 0.1015 0.198 Uiso 1 1 calc R
C82 C 1.2795(5) -0.1007(10) 0.0855(6) 0.137(6) Uani 1 1 d .
H82A H 1.2725 -0.0456 0.0788 0.206 Uiso 1 1 calc R
H82B H 1.2985 -0.1160 0.0740 0.206 Uiso 1 1 calc R
H82C H 1.2936 -0.1097 0.1200 0.206 Uiso 1 1 calc R
C83 C 1.2161(5) -0.1302(11) 0.0077(5) 0.136(6) Uani 1 1 d .
H83A H 1.2133 -0.0740 0.0025 0.205 Uiso 1 1 calc R
H83B H 1.1878 -0.1537 -0.0070 0.205 Uiso 1 1 calc R
H83C H 1.2317 -0.1521 -0.0067 0.205 Uiso 1 1 calc R
N1 N 1.0417(3) -0.0912(6) 0.0928(4) 0.079(3) Uani 1 1 d .
H1B H 1.0191 -0.0730 0.0671 0.095 Uiso 1 1 calc R
N2 N 1.0773(4) -0.1157(6) 0.0909(4) 0.076(3) Uani 1 1 d .
H2A H 1.0766 -0.1587 0.0759 0.091 Uiso 1 1 calc R
N3 N 0.9906(4) 0.1722(6) 0.0741(4) 0.082(3) Uani 1 1 d .
H3A H 0.9922 0.1649 0.1017 0.098 Uiso 1 1 calc R
N4 N 1.0264(3) 0.1660(7) 0.0709(4) 0.086(3) Uani 1 1 d .
H4A H 1.0443 0.2053 0.0804 0.103 Uiso 1 1 calc R
N5 N 1.0457(4) 0.4527(5) 0.0977(3) 0.082(3) Uani 1 1 d .
H5A H 1.0669 0.4799 0.1201 0.098 Uiso 1 1 calc R
N6 N 1.0424(3) 0.4424(7) 0.0528(4) 0.082(3) Uani 1 1 d .
H6A H 1.0380 0.4822 0.0340 0.099 Uiso 1 1 calc R
N7 N 0.8422(3) 0.0718(6) 0.2803(4) 0.086(3) Uani 1 1 d .
H7A H 0.8645 0.0506 0.3049 0.104 Uiso 1 1 calc R
N8 N 0.8123(3) 0.1091(6) 0.2877(4) 0.085(3) Uani 1 1 d .
H8C H 0.8151 0.1583 0.2959 0.102 Uiso 1 1 calc R
N9 N 0.7964(4) 0.3399(6) 0.2309(4) 0.093(3) Uani 1 1 d .
H9A H 0.7759 0.3123 0.2079 0.111 Uiso 1 1 calc R
N10 N 0.7902(4) 0.3724(6) 0.2662(5) 0.092(3) Uani 1 1 d .
H10A H 0.7725 0.4112 0.2597 0.110 Uiso 1 1 calc R
O1 O 0.9236(3) 0.1677(4) 0.0855(3) 0.080(2) Uani 1 1 d .
O2 O 0.9489(3) 0.2009(5) -0.0044(3) 0.090(2) Uani 1 1 d .
O3 O 1.0016(2) -0.0736(4) 0.1709(2) 0.067(2) Uani 1 1 d .
O4 O 1.0694(3) -0.1292(5) 0.1711(4) 0.097(3) Uani 1 1 d .
O5 O 0.9931(2) 0.4163(4) 0.1618(3) 0.070(2) Uani 1 1 d .
O6 O 0.9825(3) 0.3927(5) 0.0754(3) 0.087(2) Uani 1 1 d .
O7 O 1.0524(3) 0.3141(5) 0.0655(3) 0.086(2) Uani 1 1 d .
O8 O 1.0130(3) 0.0440(6) 0.0455(3) 0.096(3) Uani 1 1 d .
O9 O 1.1155(3) -0.0164(6) 0.1382(3) 0.100(3) Uani 1 1 d .
O10 O 0.8685(2) 0.0310(4) 0.1912(3) 0.075(2) Uani 1 1 d .
O11 O 0.8122(3) 0.1037(5) 0.2039(3) 0.086(2) Uani 1 1 d .
O12 O 0.7715(3) 0.0000(6) 0.2681(4) 0.105(3) Uani 1 1 d .
O13 O 0.8672(2) 0.3304(4) 0.1882(3) 0.066(2) Uani 1 1 d .
O14 O 0.8576(3) 0.4028(5) 0.2551(3) 0.091(2) Uani 1 1 d .
O15 O 0.8344(3) 0.2828(5) 0.3191(3) 0.092(3) Uani 1 1 d .
O100 O 0.1232(3) 0.5026(5) 0.1706(3) 0.111(3) Uani 1 1 d .
H1OC H 0.1419 0.4673 0.1794 0.133 Uiso 1 1 d R
H10D H 0.1356 0.5439 0.1855 0.133 Uiso 1 1 d R
O101 O 0.0844(3) 0.2658(6) 0.1652(4) 0.132(3) Uani 1 1 d .
H1OA H 0.0824 0.2169 0.1664 0.158 Uiso 1 1 d R
H1OB H 0.0752 0.2781 0.1362 0.158 Uiso 1 1 d R
O102 O 0.0555(4) 0.5881(5) 0.0222(3) 0.050(5) Uani 0.64(3) 1 d P
O103 O 0.0956(10) 0.6107(13) 0.0447(10) 0.115(13) Uani 0.36(3) 1 d P
O104 O 0.1414(4) 0.7869(8) 0.1939(6) 0.082(7) Uani 0.55(3) 1 d P
O105 O 0.1777(7) 0.8304(12) 0.2210(7) 0.111(10) Uani 0.45(3) 1 d P
O106 O 0.0218(9) 0.1620(17) 0.2090(7) 0.180(15) Uani 0.479(19) 1 d P
O107 O 0.0368(4) 0.1480(6) 0.1739(4) 0.059(6) Uani 0.521(19) 1 d P
O108 O 0.7490(3) 0.2047(5) 0.1866(4) 0.067(4) Uani 0.71(2) 1 d P
O109 O 0.7086(6) 0.1686(13) 0.1648(7) 0.057(10) Uani 0.29(2) 1 d P
O110 O 0.1003(12) 0.6566(14) 0.1551(17) 0.28(2) Uani 0.50 1 d P
H11A H 0.1097 0.6610 0.1362 0.336 Uiso 0.50 1 d PR
H11B H 0.1207 0.6659 0.1832 0.336 Uiso 0.50 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2 C1 C2 107.9(11) 2_755 .
C2 C1 H1A 110.0 2_755 .
C2 C1 H1A 110.2 . .
C7 C2 C3 120.6(10) . .
C7 C2 C1 119.9(9) . .
C3 C2 C1 119.4(8) . .
C2 C3 C4 120.8(10) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
O10 C4 C5 115.8(10) . .
O10 C4 C3 124.4(10) . .
C5 C4 C3 119.8(10) . .
C6 C5 C4 117.4(9) . .
C6 C5 C21 121.4(9) . .
C4 C5 C21 121.1(10) . .
C5 C6 C7 121.6(9) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C2 C7 O3 117.1(10) . .
C2 C7 C6 119.7(10) . .
O3 C7 C6 123.1(10) . .
O10 C8 C9 107.3(9) . .
O10 C8 H8A 110.3 . .
C9 C8 H8A 110.3 . .
O10 C8 H8B 110.2 . .
C9 C8 H8B 110.3 . .
H8A C8 H8B 108.5 . .
O11 C9 N7 121.3(11) . .
O11 C9 C8 123.7(10) . .
N7 C9 C8 114.7(11) . .
O12 C10 N8 125.4(13) . .
O12 C10 C11 120.8(14) . .
N8 C10 C11 113.7(15) . .
C12 C11 C16 114.0(15) . .
C12 C11 C10 119.5(17) . .
C16 C11 C10 126.4(13) . .
C11 C12 C13 121(2) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C14 C13 C12 124(2) . .
C14 C13 H13 118.0 . .
C12 C13 H13 118.0 . .
C15 C14 C13 115.0(17) . .
C15 C14 C17 123.4(18) . .
C13 C14 C17 121.5(19) . .
C14 C15 C16 122.7(19) . .
C14 C15 H15 118.7 . .
C16 C15 H15 118.6 . .
C11 C16 C15 122.5(15) . .
C11 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
C19 C17 C18 115.9(18) . .
C19 C17 C20 107(2) . .
C18 C17 C20 105(2) . .
C19 C17 C14 109.3(16) . .
C18 C17 C14 109.0(16) . .
C20 C17 C14 110.4(17) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C5 C21 C22 115.6(9) . .
C5 C21 H21A 108.4 . .
C22 C21 H21A 108.4 . .
C5 C21 H21B 108.4 . .
C22 C21 H21B 108.4 . .
H21A C21 H21B 107.4 . .
C27 C22 C23 118.7(10) . .
C27 C22 C21 123.0(10) . .
C23 C22 C21 118.1(10) . .
C24 C23 C22 120.2(10) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
O13 C24 C25 115.8(10) . .
O13 C24 C23 123.8(9) . .
C25 C24 C23 120.4(10) . .
C26 C25 C24 117.8(10) . .
C26 C25 C41 121.1(10) . .
C24 C25 C41 121.0(9) . .
C27 C26 C25 122.5(10) . .
C27 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
O1 C27 C22 119.4(12) . .
O1 C27 C26 120.3(10) . .
C22 C27 C26 120.3(10) . .
O13 C28 C29 110.6(10) . .
O13 C28 H28A 109.5 . .
C29 C28 H28A 109.5 . .
O13 C28 H28B 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
O14 C29 N9 121.2(12) . .
O14 C29 C28 121.4(13) . .
N9 C29 C28 117.3(13) . .
O15 C30 N10 121.3(11) . .
O15 C30 C31 121.5(15) . .
N10 C30 C31 117.1(14) . .
C32 C31 C36 119.1(13) . .
C32 C31 C30 118.7(13) . .
C36 C31 C30 122.2(17) . .
C31 C32 C33 122.6(13) . .
C31 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C34 C33 C32 117.6(14) . .
C34 C33 H33 121.2 . .
C32 C33 H33 121.2 . .
C35 C34 C33 118.7(12) . .
C35 C34 C37 121.6(13) . .
C33 C34 C37 119.7(16) . .
C36 C35 C34 123.8(13) . .
C36 C35 H35 118.1 . .
C34 C35 H35 118.1 . .
C35 C36 C31 118.1(15) . .
C35 C36 H36 120.9 . .
C31 C36 H36 120.9 . .
C40 C37 C39 110.6(19) . .
C40 C37 C34 109.4(14) . .
C39 C37 C34 108.7(14) . .
C40 C37 C38 110(2) . .
C39 C37 C38 107.4(17) . .
C34 C37 C38 110.4(13) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C25 C41 C42 111.0(9) . .
C25 C41 H41A 109.4 . .
C42 C41 H41A 109.4 . .
C25 C41 H41B 109.4 . .
C42 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C43 C42 C44 119.0(10) . .
C43 C42 C41 120.5(12) . .
C44 C42 C41 120.3(10) . .
C42 C43 C44 121.4(11) . 2_755
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 2_755 .
O5 C44 C42 116.7(11) . .
O5 C44 C43 123.7(12) . 2_755
C42 C44 C43 119.6(10) . 2_755
O5 C45 C46 106.6(10) . .
O5 C45 H45A 110.4 . .
C46 C45 H45A 110.4 . .
O5 C45 H45B 110.4 . .
C46 C45 H45B 110.4 . .
H45A C45 H45B 108.6 . .
O6 C46 N5 124.9(11) . .
O6 C46 C45 123.2(12) . .
N5 C46 C45 111.9(12) . .
O7 C47 N6 122.2(12) . .
O7 C47 C48 121.2(13) . .
N6 C47 C48 116.6(14) . .
C49 C48 C53 118.0(11) . .
C49 C48 C47 122.4(13) . .
C53 C48 C47 119.6(13) . .
C48 C49 C50 120.1(12) . .
C48 C49 H49 119.9 . .
C50 C49 H49 119.9 . .
C51 C50 C49 121.2(12) . .
C51 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
C52 C51 C50 117.5(12) . .
C52 C51 C54 122.4(13) . .
C50 C51 C54 120.1(12) . .
C51 C52 C53 121.2(13) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C48 C53 C52 122.0(13) . .
C48 C53 H53 119.0 . .
C52 C53 H53 119.0 . .
C57 C54 C56 106.0(14) . .
C57 C54 C55 110.6(15) . .
C56 C54 C55 109.7(13) . .
C57 C54 C51 106.7(12) . .
C56 C54 C51 109.9(11) . .
C55 C54 C51 113.6(12) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O1 C58 C59 114.2(11) . .
O1 C58 H58A 108.7 . .
C59 C58 H58A 108.7 . .
O1 C58 H58B 108.7 . .
C59 C58 H58B 108.7 . .
H58A C58 H58B 107.6 . .
O2 C59 N3 123.3(12) . .
O2 C59 C58 119.7(14) . .
N3 C59 C58 117.0(11) . .
O8 C60 N4 118.0(13) . .
O8 C60 C61 125.4(14) . .
N4 C60 C61 116.6(13) . .
C66 C61 C62 115.5(12) . .
C66 C61 C60 120.2(13) . .
C62 C61 C60 124.2(14) . .
C63 C62 C61 121.1(13) . .
C63 C62 H62 119.5 . .
C61 C62 H62 119.4 . .
C62 C63 C64 123.5(12) . .
C62 C63 H63 118.3 . .
C64 C63 H63 118.3 . .
C63 C64 C65 117.4(12) . .
C63 C64 C67 121.0(12) . .
C65 C64 C67 121.6(13) . .
C64 C65 C66 118.5(12) . .
C64 C65 H65 120.7 . .
C66 C65 H65 120.7 . .
C61 C66 C65 123.4(12) . .
C61 C66 H66 118.3 . .
C65 C66 H66 118.3 . .
C68 C67 C64 113.2(12) . .
C68 C67 C69 108.6(14) . .
C64 C67 C69 108.4(14) . .
C68 C67 C70 107.0(16) . .
C64 C67 C70 108.0(12) . .
C69 C67 C70 111.6(14) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O3 C71 C72 110.6(10) . .
O3 C71 H71A 109.5 . .
C72 C71 H71A 109.5 . .
O3 C71 H71B 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 108.1 . .
O4 C72 N1 127.0(11) . .
O4 C72 C71 121.2(11) . .
N1 C72 C71 111.8(12) . .
O9 C73 N2 122.5(12) . .
O9 C73 C74 120.3(13) . .
N2 C73 C74 117.3(14) . .
C75 C74 C79 116.7(13) . .
C75 C74 C73 121.6(14) . .
C79 C74 C73 121.7(13) . .
C74 C75 C76 120.8(15) . .
C74 C75 H75 119.6 . .
C76 C75 H75 119.6 . .
C77 C76 C75 125.5(17) . .
C77 C76 H76 117.3 . .
C75 C76 H76 117.3 . .
C76 C77 C78 113.8(13) . .
C76 C77 C80 125.3(17) . .
C78 C77 C80 120.8(15) . .
C79 C78 C77 118.4(14) . .
C79 C78 H78 120.8 . .
C77 C78 H78 120.8 . .
C78 C79 C74 124.1(14) . .
C78 C79 H79 118.0 . .
C74 C79 H79 118.0 . .
C82 C80 C83 110.8(13) . .
C82 C80 C77 112.2(15) . .
C83 C80 C77 107.9(10) . .
C82 C80 C81 109.4(11) . .
C83 C80 C81 107.6(13) . .
C77 C80 C81 108.9(12) . .
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 . .
C80 C82 H82A 109.5 . .
C80 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C80 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C80 C83 H83A 109.5 . .
C80 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C80 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C72 N1 N2 118.8(10) . .
C72 N1 H1B 120.6 . .
N2 N1 H1B 120.6 . .
C73 N2 N1 118.3(11) . .
C73 N2 H2A 120.9 . .
N1 N2 H2A 120.9 . .
C59 N3 N4 119.9(10) . .
C59 N3 H3A 120.0 . .
N4 N3 H3A 120.0 . .
C60 N4 N3 122.8(11) . .
C60 N4 H4A 118.6 . .
N3 N4 H4A 118.6 . .
C46 N5 N6 120.2(10) . .
C46 N5 H5A 119.9 . .
N6 N5 H5A 119.9 . .
C47 N6 N5 118.5(10) . .
C47 N6 H6A 120.8 . .
N5 N6 H6A 120.8 . .
C9 N7 N8 122.8(10) . .
C9 N7 H7A 118.6 . .
N8 N7 H7A 118.6 . .
C10 N8 N7 117.2(11) . .
C10 N8 H8C 121.4 . .
N7 N8 H8C 121.4 . .
C29 N9 N10 121.3(11) . .
C29 N9 H9A 119.3 . .
N10 N9 H9A 119.3 . .
C30 N10 N9 117.4(10) . .
C30 N10 H10A 121.3 . .
N9 N10 H10A 121.3 . .
C27 O1 C58 120.2(8) . .
C71 O3 C7 121.4(9) . .
C44 O5 C45 118.3(9) . .
C4 O10 C8 115.2(8) . .
C24 O13 C28 118.8(8) . .
H1OC O100 H10D 107.7 . .
H1OA O101 H1OB 107.7 . .
H11A O110 H11B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.539(13) 2_755
C1 C2 1.539(13) .
C1 H1A 0.9599 .
C2 C7 1.353(14) .
C2 C3 1.361(13) .
C3 C4 1.404(15) .
C3 H3 0.9500 .
C4 O10 1.380(12) .
C4 C5 1.403(15) .
C5 C6 1.388(13) .
C5 C21 1.482(14) .
C6 C7 1.400(15) .
C6 H6 0.9500 .
C7 O3 1.386(12) .
C8 O10 1.409(12) .
C8 C9 1.511(15) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O11 1.202(13) .
C9 N7 1.338(15) .
C10 O12 1.212(16) .
C10 N8 1.357(17) .
C10 C11 1.509(19) .
C11 C12 1.32(2) .
C11 C16 1.327(19) .
C12 C13 1.41(3) .
C12 H12 0.9500 .
C13 C14 1.31(2) .
C13 H13 0.9500 .
C14 C15 1.26(2) .
C14 C17 1.54(2) .
C15 C16 1.43(2) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C19 1.43(2) .
C17 C18 1.46(3) .
C17 C20 1.51(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.507(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C27 1.376(14) .
C22 C23 1.423(14) .
C23 C24 1.411(14) .
C23 H23 0.9500 .
C24 O13 1.345(12) .
C24 C25 1.403(14) .
C25 C26 1.391(14) .
C25 C41 1.512(14) .
C26 C27 1.392(15) .
C26 H26 0.9500 .
C27 O1 1.372(12) .
C28 O13 1.411(13) .
C28 C29 1.451(16) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 O14 1.250(14) .
C29 N9 1.318(14) .
C30 O15 1.231(15) .
C30 N10 1.366(17) .
C30 C31 1.484(19) .
C31 C32 1.378(19) .
C31 C36 1.417(18) .
C32 C33 1.421(18) .
C32 H32 0.9500 .
C33 C34 1.412(18) .
C33 H33 0.9500 .
C34 C35 1.389(19) .
C34 C37 1.53(2) .
C35 C36 1.376(19) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C40 1.44(2) .
C37 C39 1.50(2) .
C37 C38 1.54(3) .
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 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.512(15) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.366(15) .
C42 C44 1.378(14) .
C43 C44 1.425(17) 2_755
C43 H43 0.9500 .
C44 O5 1.363(14) .
C44 C43 1.425(17) 2_755
C45 O5 1.433(13) .
C45 C46 1.520(17) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O6 1.235(14) .
C46 N5 1.345(14) .
C47 O7 1.231(14) .
C47 N6 1.335(15) .
C47 C48 1.501(17) .
C48 C49 1.357(15) .
C48 C53 1.369(17) .
C49 C50 1.414(17) .
C49 H49 0.9500 .
C50 C51 1.396(17) .
C50 H50 0.9500 .
C51 C52 1.338(17) .
C51 C54 1.542(18) .
C52 C53 1.399(19) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C57 1.47(2) .
C54 C56 1.501(17) .
C54 C55 1.527(19) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 O1 1.403(14) .
C58 C59 1.465(16) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 O2 1.235(14) .
C59 N3 1.336(16) .
C60 O8 1.233(14) .
C60 N4 1.360(15) .
C60 C61 1.466(17) .
C61 C66 1.356(17) .
C61 C62 1.420(17) .
C62 C63 1.359(17) .
C62 H62 0.9500 .
C63 C64 1.358(17) .
C63 H63 0.9500 .
C64 C65 1.399(17) .
C64 C67 1.499(18) .
C65 C66 1.428(18) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.49(2) .
C67 C69 1.56(2) .
C67 C70 1.59(2) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 O3 1.363(12) .
C71 C72 1.509(15) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 O4 1.219(14) .
C72 N1 1.357(16) .
C73 O9 1.260(15) .
C73 N2 1.308(15) .
C73 C74 1.499(17) .
C74 C75 1.293(17) .
C74 C79 1.411(18) .
C75 C76 1.40(2) .
C75 H75 0.9500 .
C76 C77 1.34(2) .
C76 H76 0.9500 .
C77 C78 1.47(2) .
C77 C80 1.539(18) .
C78 C79 1.353(18) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C80 C82 1.47(2) .
C80 C83 1.515(19) .
C80 C81 1.56(2) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
N1 N2 1.398(12) .
N1 H1B 0.8800 .
N2 H2A 0.8800 .
N3 N4 1.370(13) .
N3 H3A 0.8800 .
N4 H4A 0.8800 .
N5 N6 1.414(13) .
N5 H5A 0.8800 .
N6 H6A 0.8800 .
N7 N8 1.392(12) .
N7 H7A 0.8800 .
N8 H8C 0.8800 .
N9 N10 1.398(14) .
N9 H9A 0.8800 .
N10 H10A 0.8800 .
O100 H1OC 0.8499 .
O100 H10D 0.8501 .
O101 H1OA 0.8499 .
O101 H1OB 0.8502 .
O102 O103 1.32(3) .
O104 O105 1.38(2) .
O106 O107 1.52(2) .
O108 O109 1.41(2) .
O110 H11A 0.8500 .
O110 H11B 0.8498 .
