#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306421.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_4306421
loop_
_publ_author_name
'Mariappan Kadarkaraisamy'
'Gerald Caple'
'Andrea R. Gorden'
'Marie A. Squire'
'Andrew G. Sykes'
_publ_contact_author_address     'University of South Dakota'
_publ_contact_author_email       asykes@usd.edu
_publ_contact_author_name        'Andrew G. Sykes'
_publ_section_title
;
Large Amplitude, Proton- and Cation-Activated Latch-Type Mechanical
Switches: O-Protonated Amides Stabilized by Intramolecular, Low-Barrier
Hydrogen Bonds within Macrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11644
_journal_page_last               11655
_journal_paper_doi               10.1021/ic801238a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C30 H33 N O7'
_chemical_formula_sum            'C30 H33 N O7'
_chemical_formula_weight         519.57
_chemical_name_common            2-NHC(O)norbornenyl
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.345(3)
_cell_angle_beta                 93.238(3)
_cell_angle_gamma                105.859(2)
_cell_formula_units_Z            6
_cell_length_a                   9.6314(17)
_cell_length_b                   17.223(3)
_cell_length_c                   25.030(6)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.27
_cell_volume                     3834.9(13)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2006)'
_computing_data_collection       'Bruker APEXII (Bruker, 2006)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3(Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13489
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         13489
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.1071
_refine_ls_shift/su_max          0.1263
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1739P)²+6.5588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.2943
_reflns_number_gt                9917
_reflns_number_total             13489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801238a_si_003_12.cif
_cod_data_source_block           08067
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               4306421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O19 O 1.4326(4) 0.6006(2) 0.49359(17) 0.0445(9) Uani 1 1 d . . .
O17 O 1.4798(4) 0.9158(4) 0.53293(18) 0.0690(15) Uani 1 1 d . . .
C82 C 1.2811(6) 0.5403(3) 0.5535(2) 0.0345(12) Uani 1 1 d . . .
H82A H 1.2308 0.4957 0.5206 0.041 Uiso 1 1 calc R . .
H82B H 1.2810 0.5168 0.5849 0.041 Uiso 1 1 calc R . .
O18 O 1.5152(5) 0.7589(4) 0.4632(3) 0.0873(19) Uani 1 1 d . . .
C75 C 1.3517(7) 0.9818(4) 0.5988(3) 0.0570(19) Uani 1 1 d . . .
H75A H 1.3607 1.0247 0.6334 0.068 Uiso 1 1 calc R . .
H75B H 1.3054 0.9969 0.5691 0.068 Uiso 1 1 calc R . .
C81 C 1.4350(6) 0.5810(4) 0.5450(2) 0.0454(14) Uani 1 1 d . . .
H81A H 1.4784 0.6318 0.5749 0.054 Uiso 1 1 calc R . .
H81B H 1.4931 0.5431 0.5453 0.054 Uiso 1 1 calc R . .
C76 C 1.4933(7) 0.9740(4) 0.5870(2) 0.0581(18) Uani 1 1 d . . .
H76A H 1.5347 0.9540 0.6153 0.070 Uiso 1 1 calc R . .
H76B H 1.5582 1.0284 0.5876 0.070 Uiso 1 1 calc R . .
C77 C 1.6121(7) 0.9092(5) 0.5194(3) 0.065(2) Uani 1 1 d . . .
H77A H 1.6608 0.8928 0.5479 0.078 Uiso 1 1 calc R . .
H77B H 1.6730 0.9628 0.5166 0.078 Uiso 1 1 calc R . .
C78 C 1.5860(9) 0.8428(6) 0.4636(4) 0.099(4) Uani 1 1 d . . .
H78A H 1.5284 0.8581 0.4370 0.119 Uiso 1 1 calc R . .
H78B H 1.6794 0.8449 0.4505 0.119 Uiso 1 1 calc R . .
C80 C 1.5696(6) 0.6448(4) 0.4803(4) 0.083(3) Uani 1 1 d . . .
H80A H 1.6454 0.6296 0.4988 0.100 Uiso 1 1 calc R . .
H80B H 1.5698 0.6243 0.4406 0.100 Uiso 1 1 calc R . .
C79 C 1.6068(9) 0.7284(7) 0.4933(6) 0.148(5) Uani 1 1 d . . .
H79A H 1.7061 0.7496 0.4862 0.177 Uiso 1 1 calc R . .
H79B H 1.6041 0.7501 0.5328 0.177 Uiso 1 1 calc R . .
H98A H 0.907(2) 0.071(2) 0.1787(16) 0.005(10) Uiso 1 1 d D . .
H98B H 0.403(3) 0.556(3) 0.1486(18) 0.015(12) Uiso 1 1 d D . .
H98C H 1.238(2) 0.758(3) 0.5292(19) 0.020(12) Uiso 1 1 d D . .
C31 C 0.4671(5) 0.7211(3) 0.09815(15) 0.0194(9) Uani 1 1 d . . .
C32 C 0.5146(6) 0.8030(3) 0.09622(19) 0.0328(11) Uani 1 1 d . . .
H32 H 0.4550 0.8375 0.1050 0.039 Uiso 1 1 calc R . .
C33 C 0.6512(6) 0.8349(3) 0.08122(18) 0.0322(11) Uani 1 1 d . . .
H33 H 0.6812 0.8909 0.0809 0.039 Uiso 1 1 calc R . .
C34 C 0.7426(6) 0.7877(3) 0.06709(18) 0.0321(11) Uani 1 1 d . . .
H34 H 0.8331 0.8106 0.0570 0.039 Uiso 1 1 calc R . .
C35 C 0.6964(5) 0.7024(3) 0.06806(17) 0.0258(10) Uani 1 1 d . . .
C36 C 0.7931(4) 0.6511(3) 0.05199(16) 0.0246(10) Uani 1 1 d . . .
C37 C 0.7435(4) 0.5601(3) 0.04855(16) 0.0192(9) Uani 1 1 d . . .
C38 C 0.8313(5) 0.5100(3) 0.02905(18) 0.0258(10) Uani 1 1 d . . .
H38 H 0.9202 0.5332 0.0180 0.031 Uiso 1 1 calc R . .
C39 C 0.7858(5) 0.4260(3) 0.02627(17) 0.0243(10) Uani 1 1 d . . .
H39 H 0.8467 0.3933 0.0146 0.029 Uiso 1 1 calc R . .
C40 C 0.6512(5) 0.3887(3) 0.04043(16) 0.0218(9) Uani 1 1 d . . .
H40 H 0.6220 0.3317 0.0383 0.026 Uiso 1 1 calc R . .
C41 C 0.5593(4) 0.4390(2) 0.05821(16) 0.0152(8) Uani 1 1 d . . .
C42 C 0.6058(4) 0.5250(2) 0.06363(15) 0.0138(8) Uani 1 1 d . . .
C43 C 0.5108(4) 0.5796(2) 0.08580(15) 0.0149(8) Uani 1 1 d . . .
H43 H 0.4163 0.5545 0.0622 0.018 Uiso 1 1 calc R . .
C44 C 0.5641(5) 0.6684(2) 0.08302(16) 0.0219(9) Uani 1 1 d . . .
C45 C 0.2353(5) 0.7293(3) 0.12374(19) 0.0275(10) Uani 1 1 d . . .
H45A H 0.1994 0.7399 0.0901 0.033 Uiso 1 1 calc R . .
H45B H 0.2807 0.7827 0.1511 0.033 Uiso 1 1 calc R . .
C46 C 0.1132(5) 0.6769(3) 0.14566(19) 0.0303(11) Uani 1 1 d . . .
H46A H 0.0299 0.6981 0.1446 0.036 Uiso 1 1 calc R . .
H46B H 0.0844 0.6195 0.1224 0.036 Uiso 1 1 calc R . .
C47 C 0.0537(5) 0.6209(3) 0.2215(2) 0.0337(11) Uani 1 1 d . . .
H47A H -0.0310 0.5919 0.1937 0.040 Uiso 1 1 calc R . .
H47B H 0.0222 0.6508 0.2545 0.040 Uiso 1 1 calc R . .
C48 C 0.1216(5) 0.5583(3) 0.2357(2) 0.0346(11) Uani 1 1 d . . .
H48A H 0.2066 0.5881 0.2632 0.042 Uiso 1 1 calc R . .
H48B H 0.0526 0.5216 0.2521 0.042 Uiso 1 1 calc R . .
C49 C 0.0436(5) 0.4461(3) 0.1541(2) 0.0327(11) Uani 1 1 d . . .
H49A H -0.0248 0.4715 0.1409 0.039 Uiso 1 1 calc R . .
H49B H -0.0065 0.4083 0.1746 0.039 Uiso 1 1 calc R . .
C50 C 0.0981(5) 0.3987(3) 0.1063(2) 0.0333(11) Uani 1 1 d . . .
H50A H 0.0169 0.3607 0.0791 0.040 Uiso 1 1 calc R . .
H50B H 0.1583 0.4372 0.0884 0.040 Uiso 1 1 calc R . .
C51 C 0.2255(5) 0.2974(3) 0.08280(19) 0.0255(10) Uani 1 1 d . . .
H51A H 0.1721 0.2926 0.0475 0.031 Uiso 1 1 calc R . .
H51B H 0.2010 0.2421 0.0890 0.031 Uiso 1 1 calc R . .
C52 C 0.3850(5) 0.3264(3) 0.07956(18) 0.0247(10) Uani 1 1 d . . .
H52A H 0.4396 0.3299 0.1143 0.030 Uiso 1 1 calc R . .
H52B H 0.4104 0.2866 0.0499 0.030 Uiso 1 1 calc R . .
C53 C 0.5887(4) 0.6049(2) 0.18598(16) 0.0155(8) Uani 1 1 d . . .
C54 C 0.5323(4) 0.5913(3) 0.23958(16) 0.0214(9) Uani 1 1 d . . .
H54 H 0.4454 0.6103 0.2436 0.026 Uiso 1 1 calc R . .
C55 C 0.6398(5) 0.6353(3) 0.29309(19) 0.0353(12) Uani 1 1 d . . .
H55A H 0.6053 0.6766 0.3181 0.042 Uiso 1 1 calc R . .
H55B H 0.7353 0.6626 0.2849 0.042 Uiso 1 1 calc R . .
C56 C 0.6439(6) 0.5621(4) 0.3182(2) 0.0413(14) Uani 1 1 d . . .
H56 H 0.6818 0.5778 0.3578 0.050 Uiso 1 1 calc R . .
C57 C 0.7177(6) 0.5108(4) 0.2791(3) 0.0472(15) Uani 1 1 d . . .
H57 H 0.8108 0.5067 0.2865 0.057 Uiso 1 1 calc R . .
C58 C 0.6278(6) 0.4720(3) 0.2321(2) 0.0373(12) Uani 1 1 d . . .
H58 H 0.6467 0.4364 0.2008 0.045 Uiso 1 1 calc R . .
C59 C 0.4893(5) 0.4963(3) 0.23875(19) 0.0293(11) Uani 1 1 d . . .
H59 H 0.4017 0.4589 0.2138 0.035 Uiso 1 1 calc R . .
C60 C 0.4875(6) 0.5050(4) 0.3014(2) 0.0461(14) Uani 1 1 d . . .
H60A H 0.4169 0.5321 0.3167 0.055 Uiso 1 1 calc R . .
H60B H 0.4733 0.4520 0.3104 0.055 Uiso 1 1 calc R . .
N2 N 0.4833(4) 0.5754(2) 0.14207(13) 0.0172(7) Uani 1 1 d D . .
O8 O 0.9155(3) 0.6808(2) 0.03897(13) 0.0322(8) Uani 1 1 d . . .
O9 O 0.4217(3) 0.40793(17) 0.06899(12) 0.0199(6) Uani 1 1 d . . .
O10 O 0.1809(3) 0.3528(2) 0.12622(13) 0.0293(7) Uani 1 1 d . . .
O11 O 0.1631(3) 0.5093(2) 0.18939(13) 0.0298(7) Uani 1 1 d . . .
O12 O 0.1566(4) 0.6788(2) 0.20082(13) 0.0320(8) Uani 1 1 d . . .
O13 O 0.3401(3) 0.68196(19) 0.11204(13) 0.0285(7) Uani 1 1 d . . .
O14 O 0.7172(3) 0.63668(17) 0.18243(11) 0.0185(6) Uani 1 1 d . . .
C1 C 0.8711(5) 0.2244(3) 0.26440(16) 0.0194(9) Uani 1 1 d . . .
C2 C 0.8438(5) 0.3013(3) 0.27947(18) 0.0267(10) Uani 1 1 d . . .
H2 H 0.9151 0.3504 0.2799 0.032 Uiso 1 1 calc R . .
C3 C 0.7068(5) 0.3033(3) 0.29392(18) 0.0266(10) Uani 1 1 d . . .
H3 H 0.6883 0.3548 0.3045 0.032 Uiso 1 1 calc R . .
C4 C 0.5985(5) 0.2320(3) 0.29304(18) 0.0270(10) Uani 1 1 d . . .
H4 H 0.5084 0.2354 0.3031 0.032 Uiso 1 1 calc R . .
C5 C 0.6254(4) 0.1535(3) 0.27662(16) 0.0194(9) Uani 1 1 d . . .
C6 C 0.5090(5) 0.0764(3) 0.27426(17) 0.0231(10) Uani 1 1 d . . .
C7 C 0.5443(4) -0.0049(3) 0.26217(16) 0.0192(9) Uani 1 1 d . . .
C8 C 0.4383(5) -0.0767(3) 0.26604(18) 0.0259(10) Uani 1 1 d . . .
H8 H 0.3472 -0.0736 0.2750 0.031 Uiso 1 1 calc R . .
C9 C 0.4696(5) -0.1517(3) 0.25658(18) 0.0267(10) Uani 1 1 d . . .
H9 H 0.3989 -0.1995 0.2587 0.032 Uiso 1 1 calc R . .
C10 C 0.6057(5) -0.1568(3) 0.24384(17) 0.0226(9) Uani 1 1 d . . .
H10 H 0.6265 -0.2077 0.2377 0.027 Uiso 1 1 calc R . .
C11 C 0.7111(4) -0.0850(2) 0.24029(16) 0.0154(8) Uani 1 1 d . . .
C12 C 0.6805(4) -0.0087(2) 0.24832(15) 0.0129(8) Uani 1 1 d . . .
C13 C 0.7958(4) 0.0676(2) 0.24205(15) 0.0126(8) Uani 1 1 d . . .
H13 H 0.8857 0.0725 0.2648 0.015 Uiso 1 1 calc R . .
C14 C 0.7603(4) 0.1496(2) 0.26253(15) 0.0158(8) Uani 1 1 d . . .
C15 C 1.1121(5) 0.2805(3) 0.23963(18) 0.0232(9) Uani 1 1 d . . .
H15A H 1.1426 0.3296 0.2715 0.028 Uiso 1 1 calc R . .
H15B H 1.0734 0.2959 0.2085 0.028 Uiso 1 1 calc R . .
C16 C 1.2378(5) 0.2473(3) 0.22526(17) 0.0255(10) Uani 1 1 d . . .
H16A H 1.3197 0.2924 0.2217 0.031 Uiso 1 1 calc R . .
H16B H 1.2674 0.2257 0.2549 0.031 Uiso 1 1 calc R . .
C17 C 1.3146(5) 0.1477(3) 0.16093(19) 0.0297(11) Uani 1 1 d . . .
H17A H 1.3322 0.1185 0.1880 0.036 Uiso 1 1 calc R . .
H17B H 1.4026 0.1927 0.1627 0.036 Uiso 1 1 calc R . .
C18 C 1.2782(5) 0.0876(3) 0.10358(18) 0.0298(11) Uani 1 1 d . . .
H18A H 1.2603 0.1176 0.0771 0.036 Uiso 1 1 calc R . .
H18B H 1.3622 0.0687 0.0945 0.036 Uiso 1 1 calc R . .
C19 C 1.1849(5) -0.0458(3) 0.1208(2) 0.0315(11) Uani 1 1 d . . .
H19A H 1.2873 -0.0294 0.1352 0.038 Uiso 1 1 calc R . .
H19B H 1.1618 -0.0990 0.0925 0.038 Uiso 1 1 calc R . .
C20 C 1.0957(5) -0.0551(3) 0.1663(2) 0.0291(10) Uani 1 1 d . . .
H20A H 1.1329 -0.0067 0.1984 0.035 Uiso 1 1 calc R . .
H20B H 0.9954 -0.0599 0.1543 0.035 Uiso 1 1 calc R . .
C21 C 1.0522(5) -0.1378(3) 0.23019(19) 0.0272(10) Uani 1 1 d . . .
H21A H 1.0973 -0.0857 0.2589 0.033 Uiso 1 1 calc R . .
H21B H 1.0828 -0.1816 0.2408 0.033 Uiso 1 1 calc R . .
C22 C 0.8897(5) -0.1581(3) 0.22841(19) 0.0234(9) Uani 1 1 d . . .
H22A H 0.8418 -0.2013 0.1945 0.028 Uiso 1 1 calc R . .
H22B H 0.8594 -0.1786 0.2599 0.028 Uiso 1 1 calc R . .
C23 C 0.7293(4) 0.0540(2) 0.14290(16) 0.0152(8) Uani 1 1 d . . .
C24 C 0.7942(4) 0.0665(2) 0.09055(16) 0.0181(9) Uani 1 1 d . . .
H24 H 0.8723 0.0400 0.0854 0.022 Uiso 1 1 calc R . .
C25 C 0.6832(5) 0.0324(3) 0.03749(17) 0.0247(10) Uani 1 1 d . . .
H25A H 0.5851 0.0119 0.0461 0.030 Uiso 1 1 calc R . .
H25B H 0.7057 -0.0127 0.0111 0.030 Uiso 1 1 calc R . .
C26 C 0.6998(5) 0.1104(3) 0.01409(18) 0.0270(10) Uani 1 1 d . . .
H26 H 0.6629 0.0987 -0.0253 0.032 Uiso 1 1 calc R . .
C27 C 0.6410(5) 0.1687(3) 0.0548(2) 0.0339(11) Uani 1 1 d . . .
H27 H 0.5545 0.1811 0.0484 0.041 Uiso 1 1 calc R . .
C28 C 0.7339(5) 0.1998(3) 0.10180(19) 0.0287(10) Uani 1 1 d . . .
H28 H 0.7240 0.2376 0.1340 0.034 Uiso 1 1 calc R . .
C29 C 0.8571(5) 0.1626(3) 0.09308(18) 0.0249(10) Uani 1 1 d . . .
H29 H 0.9483 0.1936 0.1179 0.030 Uiso 1 1 calc R . .
C30 C 0.8642(5) 0.1538(3) 0.03101(18) 0.0266(10) Uani 1 1 d . . .
H30A H 0.9230 0.1184 0.0154 0.032 Uiso 1 1 calc R . .
H30B H 0.8962 0.2074 0.0226 0.032 Uiso 1 1 calc R . .
N1 N 0.8273(4) 0.0573(2) 0.18429(13) 0.0147(7) Uani 1 1 d D . .
O1 O 0.3850(3) 0.0784(2) 0.28336(14) 0.0362(8) Uani 1 1 d . . .
O2 O 1.0027(3) 0.21328(17) 0.25252(12) 0.0220(7) Uani 1 1 d . . .
O3 O 1.1975(3) 0.1817(2) 0.17394(12) 0.0264(7) Uani 1 1 d . . .
O7 O 0.5984(3) 0.04135(18) 0.14718(11) 0.0212(6) Uani 1 1 d . . .
O6 O 0.8504(3) -0.08316(17) 0.23017(12) 0.0192(6) Uani 1 1 d . . .
O5 O 1.1041(3) -0.1295(2) 0.18012(13) 0.0298(7) Uani 1 1 d . . .
O4 O 1.1562(3) 0.0165(2) 0.09694(13) 0.0317(8) Uani 1 1 d . . .
C61 C 1.1278(5) 0.8929(3) 0.61285(17) 0.0267(10) Uani 1 1 d . . .
C62 C 1.0623(7) 0.9588(3) 0.62787(19) 0.0452(16) Uani 1 1 d . . .
H62 H 1.1144 1.0137 0.6297 0.054 Uiso 1 1 calc R . .
C63 C 0.9218(7) 0.9401(4) 0.6395(2) 0.0444(15) Uani 1 1 d . . .
H63 H 0.8791 0.9832 0.6486 0.053 Uiso 1 1 calc R . .
C64 C 0.8442(6) 0.8634(4) 0.63850(19) 0.0402(13) Uani 1 1 d . . .
H64 H 0.7504 0.8531 0.6482 0.048 Uiso 1 1 calc R . .
C65 C 0.9063(5) 0.7977(3) 0.62239(16) 0.0265(10) Uani 1 1 d . . .
C66 C 0.8176(5) 0.7127(3) 0.62328(18) 0.0309(11) Uani 1 1 d . . .
C67 C 0.8800(4) 0.6436(3) 0.60661(17) 0.0238(10) Uani 1 1 d . . .
C68 C 0.7996(5) 0.5632(3) 0.60816(19) 0.0341(12) Uani 1 1 d . . .
H68 H 0.7068 0.5550 0.6187 0.041 Uiso 1 1 calc R . .
C69 C 0.8546(6) 0.4961(3) 0.5944(2) 0.0377(12) Uani 1 1 d . . .
H69 H 0.7989 0.4432 0.5955 0.045 Uiso 1 1 calc R . .
C70 C 0.9933(6) 0.5074(3) 0.57905(19) 0.0315(11) Uani 1 1 d . . .
H70 H 1.0324 0.4628 0.5703 0.038 Uiso 1 1 calc R . .
C71 C 1.0722(5) 0.5871(3) 0.57700(17) 0.0214(9) Uani 1 1 d . . .
C72 C 1.0176(4) 0.6553(3) 0.58975(16) 0.0184(9) Uani 1 1 d . . .
C73 C 1.1133(4) 0.7405(2) 0.58734(16) 0.0158(8) Uani 1 1 d . . .
H73 H 1.2037 0.7533 0.6122 0.019 Uiso 1 1 calc R . .
C74 C 1.0482(5) 0.8107(3) 0.60778(16) 0.0200(9) Uani 1 1 d . . .
C83 C 1.0576(4) 0.7213(2) 0.48615(16) 0.0145(8) Uani 1 1 d . . .
C84 C 1.1250(5) 0.7376(3) 0.43482(17) 0.0214(9) Uani 1 1 d . . .
H84 H 1.2110 0.7175 0.4319 0.026 Uiso 1 1 calc R . .
C85 C 1.0212(5) 0.6969(3) 0.38034(17) 0.0292(11) Uani 1 1 d . . .
H85A H 0.9240 0.6697 0.3871 0.035 Uiso 1 1 calc R . .
H85B H 1.0559 0.6559 0.3550 0.035 Uiso 1 1 calc R . .
C86 C 1.0233(5) 0.7730(3) 0.35690(19) 0.0303(11) Uani 1 1 d . . .
H86 H 0.9891 0.7590 0.3171 0.036 Uiso 1 1 calc R . .
C87 C 0.9462(6) 0.8238(4) 0.3948(2) 0.0411(13) Uani 1 1 d . . .
H87 H 0.8546 0.8292 0.3863 0.049 Uiso 1 1 calc R . .
C88 C 1.0324(6) 0.8595(3) 0.4425(2) 0.0396(13) Uani 1 1 d . . .
H88 H 1.0124 0.8947 0.4738 0.048 Uiso 1 1 calc R . .
C89 C 1.1708(5) 0.8328(3) 0.43730(18) 0.0283(11) Uani 1 1 d . . .
H89 H 1.2571 0.8689 0.4634 0.034 Uiso 1 1 calc R . .
C100 C 1.1805(6) 0.8261(3) 0.3749(2) 0.0397(13) Uani 1 1 d . . .
H90A H 1.2009 0.8799 0.3667 0.048 Uiso 1 1 calc R . .
H90B H 1.2492 0.7970 0.3602 0.048 Uiso 1 1 calc R . .
N3 N 1.1542(4) 0.7401(2) 0.53161(14) 0.0163(7) Uani 1 1 d D . .
O15 O 0.6959(4) 0.7007(3) 0.63869(14) 0.0453(10) Uani 1 1 d . . .
O16 O 1.2688(4) 0.90219(19) 0.60315(13) 0.0397(9) Uani 1 1 d . . .
O20 O 1.2115(3) 0.60534(18) 0.56378(12) 0.0238(7) Uani 1 1 d . . .
O21 O 0.9261(3) 0.6954(2) 0.48680(12) 0.0269(7) Uani 1 1 d . . .
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'
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
C81 O19 C80 116.5(5) . . ?
C77 O17 C76 111.5(5) . . ?
O20 C82 C81 106.2(4) . . ?
O20 C82 H82A 110.5 . . ?
C81 C82 H82A 110.5 . . ?
O20 C82 H82B 110.5 . . ?
C81 C82 H82B 110.5 . . ?
H82A C82 H82B 108.7 . . ?
C78 O18 C79 110.5(7) . . ?
O16 C75 C76 106.2(5) . . ?
O16 C75 H75A 110.5 . . ?
C76 C75 H75A 110.5 . . ?
O16 C75 H75B 110.5 . . ?
C76 C75 H75B 110.5 . . ?
H75A C75 H75B 108.7 . . ?
O19 C81 C82 109.0(4) . . ?
O19 C81 H81A 109.9 . . ?
C82 C81 H81A 109.9 . . ?
O19 C81 H81B 109.9 . . ?
C82 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
C75 C76 O17 109.9(5) . . ?
C75 C76 H76A 109.7 . . ?
O17 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
O17 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
O17 C77 C78 107.7(6) . . ?
O17 C77 H77A 110.2 . . ?
C78 C77 H77A 110.2 . . ?
O17 C77 H77B 110.2 . . ?
C78 C77 H77B 110.2 . . ?
H77A C77 H77B 108.5 . . ?
O18 C78 C77 116.5(7) . . ?
O18 C78 H78A 108.2 . . ?
C77 C78 H78A 108.2 . . ?
O18 C78 H78B 108.2 . . ?
C77 C78 H78B 108.1 . . ?
H78A C78 H78B 107.3 . . ?
C79 C80 O19 118.4(6) . . ?
C79 C80 H80A 108.1 . . ?
O19 C80 H80A 107.8 . . ?
C79 C80 H80B 107.2 . . ?
O19 C80 H80B 107.7 . . ?
H80A C80 H80B 107.1 . . ?
C80 C79 O18 113.4(10) . . ?
C80 C79 H79A 109.2 . . ?
O18 C79 H79A 109.1 . . ?
C80 C79 H79B 108.5 . . ?
O18 C79 H79B 108.6 . . ?
H79A C79 H79B 107.8 . . ?
O13 C31 C32 127.4(4) . . ?
O13 C31 C44 114.7(4) . . ?
C32 C31 C44 117.9(4) . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 122.7(4) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 118.3(5) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.9 . . ?
C44 C35 C34 121.2(4) . . ?
C44 C35 C36 120.3(4) . . ?
C34 C35 C36 118.5(4) . . ?
O8 C36 C35 121.7(4) . . ?
O8 C36 C37 118.5(4) . . ?
C35 C36 C37 119.8(4) . . ?
C38 C37 C42 120.7(4) . . ?
C38 C37 C36 119.6(4) . . ?
C42 C37 C36 119.6(4) . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121.7(4) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 118.7(4) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
O9 C41 C42 115.9(3) . . ?
O9 C41 C40 123.6(4) . . ?
C42 C41 C40 120.5(4) . . ?
C41 C42 C37 118.7(4) . . ?
C41 C42 C43 120.4(3) . . ?
C37 C42 C43 120.9(3) . . ?
N2 C43 C44 111.4(3) . . ?
N2 C43 C42 110.3(3) . . ?
C44 C43 C42 115.2(3) . . ?
N2 C43 H43 106.4 . . ?
C44 C43 H43 106.4 . . ?
C42 C43 H43 106.4 . . ?
C35 C44 C31 119.3(4) . . ?
C35 C44 C43 123.6(4) . . ?
C31 C44 C43 117.1(4) . . ?
O13 C45 C46 106.8(4) . . ?
O13 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
O13 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
O12 C46 C45 110.3(4) . . ?
O12 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
O12 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
O12 C47 C48 109.8(4) . . ?
O12 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
O12 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O11 C48 C47 113.2(4) . . ?
O11 C48 H48A 108.9 . . ?
C47 C48 H48A 108.9 . . ?
O11 C48 H48B 109.0 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.8 . . ?
O11 C49 C50 109.1(4) . . ?
O11 C49 H49A 109.8 . . ?
C50 C49 H49A 109.9 . . ?
O11 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O10 C50 C49 108.4(4) . . ?
O10 C50 H50A 110.0 . . ?
C49 C50 H50A 110.0 . . ?
O10 C50 H50B 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
O10 C51 C52 112.7(4) . . ?
O10 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
O10 C51 H51B 109.0 . . ?
C52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
O9 C52 C51 109.3(4) . . ?
O9 C52 H52A 109.8 . . ?
C51 C52 H52A 109.8 . . ?
O9 C52 H52B 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
O14 C53 N2 123.2(4) . . ?
O14 C53 C54 123.9(3) . . ?
N2 C53 C54 112.8(3) . . ?
C53 C54 C55 116.0(4) . . ?
C53 C54 C59 111.8(3) . . ?
C55 C54 C59 103.7(4) . . ?
C53 C54 H54 108.4 . . ?
C55 C54 H54 108.4 . . ?
C59 C54 H54 108.4 . . ?
C54 C55 C56 103.1(4) . . ?
C54 C55 H55A 111.2 . . ?
C56 C55 H55A 111.2 . . ?
C54 C55 H55B 111.1 . . ?
C56 C55 H55B 111.1 . . ?
H55A C55 H55B 109.1 . . ?
C57 C56 C60 99.1(5) . . ?
C57 C56 C55 104.8(4) . . ?
C60 C56 C55 101.8(4) . . ?
C57 C56 H56 116.3 . . ?
C60 C56 H56 116.3 . . ?
C55 C56 H56 116.3 . . ?
C58 C57 C56 108.4(5) . . ?
C58 C57 H57 125.8 . . ?
C56 C57 H57 125.8 . . ?
C57 C58 C59 107.6(5) . . ?
C57 C58 H58 126.2 . . ?
C59 C58 H58 126.2 . . ?
C58 C59 C60 98.7(4) . . ?
C58 C59 C54 105.0(4) . . ?
C60 C59 C54 99.8(4) . . ?
C58 C59 H59 116.8 . . ?
C60 C59 H59 116.8 . . ?
C54 C59 H59 116.8 . . ?
C56 C60 C59 94.7(4) . . ?
C56 C60 H60A 112.8 . . ?
C59 C60 H60A 112.8 . . ?
C56 C60 H60B 112.8 . . ?
C59 C60 H60B 112.8 . . ?
H60A C60 H60B 110.2 . . ?
C53 N2 C43 123.2(3) . . ?
C53 N2 H98B 116(3) . . ?
C43 N2 H98B 121(3) . . ?
C41 O9 C52 116.8(3) . . ?
C50 O10 C51 113.2(3) . . ?
C48 O11 C49 113.1(4) . . ?
C46 O12 C47 113.3(4) . . ?
C31 O13 C45 117.2(3) . . ?
O2 C1 C2 125.0(4) . . ?
O2 C1 C14 114.7(3) . . ?
C2 C1 C14 120.3(4) . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C14 C5 C4 119.8(4) . . ?
C14 C5 C6 120.5(4) . . ?
C4 C5 C6 119.7(4) . . ?
O1 C6 C5 121.2(4) . . ?
O1 C6 C7 120.1(4) . . ?
C5 C6 C7 118.7(3) . . ?
C12 C7 C8 120.9(4) . . ?
C12 C7 C6 120.5(4) . . ?
C8 C7 C6 118.6(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
O6 C11 C12 115.4(3) . . ?
O6 C11 C10 123.7(4) . . ?
C12 C11 C10 120.9(4) . . ?
C7 C12 C11 118.4(4) . . ?
C7 C12 C13 122.0(3) . . ?
C11 C12 C13 119.6(3) . . ?
N1 C13 C14 109.3(3) . . ?
N1 C13 C12 111.9(3) . . ?
C14 C13 C12 114.2(3) . . ?
N1 C13 H13 107.0 . . ?
C14 C13 H13 107.0 . . ?
C12 C13 H13 107.0 . . ?
C5 C14 C1 120.0(4) . . ?
C5 C14 C13 123.0(4) . . ?
C1 C14 C13 117.0(3) . . ?
O2 C15 C16 106.3(3) . . ?
O2 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
O2 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
O3 C16 C15 110.3(3) . . ?
O3 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
O3 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
O3 C17 C18 110.0(4) . . ?
O3 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
O3 C17 H17B 109.7 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
O4 C18 C17 114.8(4) . . ?
O4 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
O4 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
O4 C19 C20 109.7(4) . . ?
O4 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
O4 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O5 C20 C19 107.1(4) . . ?
O5 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
O5 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
O5 C21 C22 114.8(4) . . ?
O5 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
O5 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
O6 C22 C21 108.3(3) . . ?
O6 C22 H22A 110.1 . . ?
C21 C22 H22A 110.0 . . ?
O6 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O7 C23 N1 122.7(3) . . ?
O7 C23 C24 123.5(4) . . ?
N1 C23 C24 113.8(3) . . ?
C23 C24 C25 114.1(3) . . ?
C23 C24 C29 112.2(3) . . ?
C25 C24 C29 102.4(3) . . ?
C23 C24 H24 109.3 . . ?
C25 C24 H24 109.3 . . ?
C29 C24 H24 109.3 . . ?
C24 C25 C26 103.6(3) . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C27 C26 C30 100.2(4) . . ?
C27 C26 C25 104.9(4) . . ?
C30 C26 C25 99.8(3) . . ?
C27 C26 H26 116.4 . . ?
C30 C26 H26 116.4 . . ?
C25 C26 H26 116.5 . . ?
C28 C27 C26 108.3(4) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.8 . . ?
C27 C28 C29 107.2(4) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
C28 C29 C30 100.8(4) . . ?
C28 C29 C24 106.7(3) . . ?
C30 C29 C24 98.9(3) . . ?
C28 C29 H29 116.0 . . ?
C30 C29 H29 116.0 . . ?
C24 C29 H29 116.0 . . ?
C29 C30 C26 94.2(3) . . ?
C29 C30 H30A 112.9 . . ?
C26 C30 H30A 112.9 . . ?
C29 C30 H30B 112.9 . . ?
C26 C30 H30B 112.9 . . ?
H30A C30 H30B 110.3 . . ?
C23 N1 C13 122.3(3) . . ?
C23 N1 H98A 114(3) . . ?
C13 N1 H98A 119(3) . . ?
C1 O2 C15 119.3(3) . . ?
C17 O3 C16 110.8(3) . . ?
C11 O6 C22 116.4(3) . . ?
C21 O5 C20 114.2(3) . . ?
C18 O4 C19 113.9(4) . . ?
O16 C61 C74 113.6(4) . . ?
O16 C61 C62 126.0(4) . . ?
C74 C61 C62 120.4(5) . . ?
C63 C62 C61 119.1(5) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C64 C63 C62 122.7(5) . . ?
C64 C63 H63 118.6 . . ?
C62 C63 H63 118.6 . . ?
C63 C64 C65 118.6(5) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
C64 C65 C74 122.4(5) . . ?
C64 C65 C66 117.1(5) . . ?
C74 C65 C66 120.4(4) . . ?
O15 C66 C67 120.6(5) . . ?
O15 C66 C65 121.4(5) . . ?
C67 C66 C65 118.0(4) . . ?
C72 C67 C68 119.0(4) . . ?
C72 C67 C66 122.0(4) . . ?
C68 C67 C66 119.0(4) . . ?
C69 C68 C67 121.6(4) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C68 C69 C70 119.9(4) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 118.3(5) . . ?
C69 C70 H70 120.8 . . ?
C71 C70 H70 120.8 . . ?
O20 C71 C72 114.5(4) . . ?
O20 C71 C70 122.9(4) . . ?
C72 C71 C70 122.6(4) . . ?
C71 C72 C67 118.5(4) . . ?
C71 C72 C73 118.8(4) . . ?
C67 C72 C73 122.7(4) . . ?
N3 C73 C74 109.6(3) . . ?
N3 C73 C72 112.7(3) . . ?
C74 C73 C72 113.6(3) . . ?
N3 C73 H73 106.9 . . ?
C74 C73 H73 106.9 . . ?
C72 C73 H73 106.9 . . ?
C61 C74 C65 116.6(4) . . ?
C61 C74 C73 120.3(4) . . ?
C65 C74 C73 123.1(4) . . ?
O21 C83 N3 122.1(4) . . ?
O21 C83 C84 123.4(3) . . ?
N3 C83 C84 114.5(3) . . ?
C83 C84 C85 114.2(4) . . ?
C83 C84 C89 111.9(3) . . ?
C85 C84 C89 103.1(3) . . ?
C83 C84 H84 109.1 . . ?
C85 C84 H84 109.1 . . ?
C89 C84 H84 109.2 . . ?
C84 C85 C86 102.9(3) . . ?
C84 C85 H85A 111.2 . . ?
C86 C85 H85A 111.2 . . ?
C84 C85 H85B 111.2 . . ?
C86 C85 H85B 111.2 . . ?
H85A C85 H85B 109.1 . . ?
C87 C86 C100 101.4(4) . . ?
C87 C86 C85 105.7(4) . . ?
C100 C86 C85 101.0(4) . . ?
C87 C86 H86 115.6 . . ?
C100 C86 H86 115.6 . . ?
C85 C86 H86 115.6 . . ?
C88 C87 C86 107.2(5) . . ?
C88 C87 H87 126.4 . . ?
C86 C87 H87 126.4 . . ?
C87 C88 C89 108.0(5) . . ?
C87 C88 H88 126.0 . . ?
C89 C88 H88 126.0 . . ?
C88 C89 C100 99.1(4) . . ?
C88 C89 C84 106.0(4) . . ?
C100 C89 C84 99.5(4) . . ?
C88 C89 H89 116.5 . . ?
C100 C89 H89 116.5 . . ?
C84 C89 H89 116.5 . . ?
C86 C100 C89 93.6(4) . . ?
C86 C100 H90A 113.0 . . ?
C89 C100 H90A 113.0 . . ?
C86 C100 H90B 113.0 . . ?
C89 C100 H90B 113.0 . . ?
H90A C100 H90B 110.4 . . ?
C83 N3 C73 123.7(3) . . ?
C83 N3 H98C 118(3) . . ?
C73 N3 H98C 118(3) . . ?
C61 O16 C75 117.4(5) . . ?
C71 O20 C82 118.8(4) . . ?
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
O19 C81 1.408(7) . ?
O19 C80 1.434(7) . ?
O17 C77 1.363(8) . ?
O17 C76 1.445(8) . ?
C82 O20 1.434(5) . ?
C82 C81 1.508(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
O18 C78 1.417(10) . ?
O18 C79 1.412(10) . ?
C75 O16 1.419(6) . ?
C75 C76 1.447(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.529(12) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C80 C79 1.334(11) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C31 O13 1.337(5) . ?
C31 C32 1.373(6) . ?
C31 C44 1.475(6) . ?
C32 C33 1.392(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.358(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.420(6) . ?
C34 H34 0.9300 . ?
C35 C44 1.364(7) . ?
C35 C36 1.458(7) . ?
C36 O8 1.247(5) . ?
C36 C37 1.487(6) . ?
C37 C38 1.391(6) . ?
C37 C42 1.414(6) . ?
C38 C39 1.376(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.388(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.416(6) . ?
C40 H40 0.9300 . ?
C41 O9 1.357(5) . ?
C41 C42 1.395(5) . ?
C42 C43 1.516(5) . ?
C43 N2 1.463(5) . ?
C43 C44 1.496(5) . ?
C43 H43 0.9800 . ?
C45 O13 1.460(5) . ?
C45 C46 1.496(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 O12 1.410(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 O12 1.421(6) . ?
C47 C48 1.504(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 O11 1.402(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O11 1.419(6) . ?
C49 C50 1.482(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O10 1.417(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 O10 1.428(5) . ?
C51 C52 1.493(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 O9 1.446(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O14 1.227(5) . ?
C53 N2 1.346(5) . ?
C53 C54 1.523(5) . ?
C54 C55 1.534(6) . ?
C54 C59 1.568(6) . ?
C54 H54 0.9800 . ?
C55 C56 1.549(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.497(9) . ?
C56 C60 1.525(7) . ?
C56 H56 0.9800 . ?
C57 C58 1.326(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.509(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.539(7) . ?
C59 H59 0.9800 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
N2 H98B 0.795(19) . ?
C1 O2 1.370(5) . ?
C1 C2 1.385(6) . ?
C1 C14 1.419(6) . ?
C2 C3 1.394(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(6) . ?
C4 H4 0.9300 . ?
C5 C14 1.380(6) . ?
C5 C6 1.470(6) . ?
C6 O1 1.236(5) . ?
C6 C7 1.494(6) . ?
C7 C12 1.390(5) . ?
C7 C8 1.400(6) . ?
C8 C9 1.373(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(6) . ?
C10 H10 0.9300 . ?
C11 O6 1.373(5) . ?
C11 C12 1.394(5) . ?
C12 C13 1.519(5) . ?
C13 N1 1.472(5) . ?
C13 C14 1.517(5) . ?
C13 H13 0.9800 . ?
C15 O2 1.453(5) . ?
C15 C16 1.499(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O3 1.436(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O3 1.426(5) . ?
C17 C18 1.504(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O4 1.414(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O4 1.429(5) . ?
C19 C20 1.479(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O5 1.428(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O5 1.400(5) . ?
C21 C22 1.503(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O6 1.432(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O7 1.235(5) . ?
C23 N1 1.341(5) . ?
C23 C24 1.521(5) . ?
C24 C25 1.537(5) . ?
C24 C29 1.583(6) . ?
C24 H24 0.9800 . ?
C25 C26 1.567(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.495(7) . ?
C26 C30 1.538(6) . ?
C26 H26 0.9800 . ?
C27 C28 1.334(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.497(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.530(6) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N1 H98A 0.769(19) . ?
C61 O16 1.366(6) . ?
C61 C74 1.384(6) . ?
C61 C62 1.425(7) . ?
C62 C63 1.369(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.322(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.405(7) . ?
C64 H64 0.9300 . ?
C65 C74 1.407(6) . ?
C65 C66 1.486(7) . ?
C66 O15 1.235(6) . ?
C66 C67 1.457(7) . ?
C67 C72 1.391(6) . ?
C67 C68 1.401(7) . ?
C68 C69 1.375(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.387(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.391(6) . ?
C70 H70 0.9300 . ?
C71 O20 1.370(5) . ?
C71 C72 1.389(6) . ?
C72 C73 1.521(6) . ?
C73 N3 1.470(5) . ?
C73 C74 1.505(5) . ?
C73 H73 0.9800 . ?
C83 O21 1.225(5) . ?
C83 N3 1.341(5) . ?
C83 C84 1.525(6) . ?
C84 C85 1.530(6) . ?
C84 C89 1.562(6) . ?
C84 H84 0.9800 . ?
C85 C86 1.561(6) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.497(7) . ?
C86 C100 1.514(7) . ?
C86 H86 0.9800 . ?
C87 C88 1.318(7) . ?
C87 H87 0.9300 . ?
C88 C89 1.526(7) . ?
C88 H88 0.9300 . ?
C89 C100 1.547(7) . ?
C89 H89 0.9800 . ?
C100 H90A 0.9700 . ?
C100 H90B 0.9700 . ?
N3 H98C 0.797(19) . ?
