#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/58/1505862.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_1505862
loop_
_publ_author_name
'Ballabh, Amar'
'Trivedi, Darshak R.'
'Dastidar, Parthasarathi'
_publ_section_title
;
 From nonfunctional lamellae to functional nanotubes.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1271
_journal_page_last               1274
_journal_paper_doi               10.1021/ol053000i
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C108 H204 N12 O24'
_chemical_formula_weight         2054.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.1010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.215(2)
_cell_length_b                   15.4057(11)
_cell_length_c                   26.0418(18)
_cell_measurement_temperature    293(2)
_cell_volume                     11383.6(14)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SMART 3'
_computing_molecular_graphics    'PLATON, MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37260
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        '< 10%'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         14335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0548P)²+13.3885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                12540
_reflns_number_total             14335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol053000isi20051213_040011.cif
_cod_data_source_block           dt0735m
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2(1)/C'
_cod_database_code               1505862
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O2 O 0.47596(7) 0.03684(12) 0.18815(7) 0.0242(4) Uani 1 1 d .
O4 O 0.52960(6) 0.24495(11) 0.25211(7) 0.0213(4) Uani 1 1 d .
O3 O 0.48907(6) 0.24659(12) 0.16249(8) 0.0247(4) Uani 1 1 d .
C74 C 0.51829(9) 0.21335(17) 0.20421(11) 0.0189(6) Uani 1 1 d .
O1 O 0.53759(7) 0.02526(13) 0.26564(8) 0.0307(5) Uani 1 1 d .
C73 C 0.51713(10) 0.05667(17) 0.21994(11) 0.0203(6) Uani 1 1 d .
C75 C 0.54260(9) 0.12806(17) 0.19928(11) 0.0195(6) Uani 1 1 d .
C78 C 0.54762(10) 0.11004(18) 0.14299(11) 0.0243(6) Uani 1 1 d .
H78A H 0.5347 0.0545 0.1273 0.029 Uiso 1 1 calc R
H78B H 0.5358 0.1566 0.1168 0.029 Uiso 1 1 calc R
C76 C 0.59683(9) 0.12989(18) 0.22554(12) 0.0264(7) Uani 1 1 d .
H76A H 0.6093 0.1862 0.2401 0.032 Uiso 1 1 calc R
H76B H 0.6094 0.0846 0.2525 0.032 Uiso 1 1 calc R
C77 C 0.60129(11) 0.1100(2) 0.17002(13) 0.0446(9) Uani 1 1 d .
H77A H 0.6156 0.0540 0.1686 0.054 Uiso 1 1 calc R
H77B H 0.6167 0.1556 0.1568 0.054 Uiso 1 1 calc R
O6 O 0.36571(6) 0.29395(11) 0.09667(7) 0.0194(4) Uani 1 1 d .
O5 O 0.32042(6) 0.29908(12) 0.00870(7) 0.0222(4) Uani 1 1 d .
O8 O 0.37161(7) 0.51373(12) 0.11028(8) 0.0291(5) Uani 1 1 d .
C79 C 0.35276(9) 0.32779(17) 0.04939(11) 0.0179(6) Uani 1 1 d .
O7 O 0.31213(7) 0.50459(12) 0.03045(8) 0.0328(5) Uani 1 1 d .
C82 C 0.43221(9) 0.41101(17) 0.06901(10) 0.0197(6) Uani 1 1 d .
H82A H 0.4449 0.4594 0.0935 0.024 Uiso 1 1 calc R
H82B H 0.4451 0.3564 0.0862 0.024 Uiso 1 1 calc R
C81 C 0.37782(9) 0.41142(17) 0.04348(10) 0.0178(6) Uani 1 1 d .
C84 C 0.38184(10) 0.42747(19) -0.01367(11) 0.0253(7) Uani 1 1 d .
H84A H 0.3683 0.3814 -0.0398 0.030 Uiso 1 1 calc R
H84B H 0.3702 0.4838 -0.0291 0.030 Uiso 1 1 calc R
C80 C 0.35202(10) 0.48363(17) 0.06324(12) 0.0228(6) Uani 1 1 d .
C83 C 0.43541(10) 0.4230(2) 0.01203(12) 0.0362(8) Uani 1 1 d .
H83A H 0.4511 0.4763 0.0082 0.043 Uiso 1 1 calc R
H83B H 0.4490 0.3735 -0.0002 0.043 Uiso 1 1 calc R
O9 O 0.29852(6) 0.79476(11) 0.07397(7) 0.0197(4) Uani 1 1 d .
O12 O 0.34629(7) 1.02224(12) 0.15181(7) 0.0250(5) Uani 1 1 d .
O11 O 0.29379(6) 1.01884(12) 0.06688(7) 0.0229(4) Uani 1 1 d .
O10 O 0.35385(6) 0.81506(11) 0.15577(7) 0.0216(4) Uani 1 1 d .
C85 C 0.31532(9) 0.83402(16) 0.11914(10) 0.0164(6) Uani 1 1 d .
C87 C 0.28740(9) 0.91025(16) 0.12946(10) 0.0160(6) Uani 1 1 d .
C90 C 0.28163(9) 0.91572(17) 0.18620(10) 0.0190(6) Uani 1 1 d .
H90A H 0.2838 0.8601 0.2044 0.023 Uiso 1 1 calc R
H90B H 0.3018 0.9586 0.2104 0.023 Uiso 1 1 calc R
C88 C 0.23324(9) 0.90975(17) 0.10284(11) 0.0195(6) Uani 1 1 d .
H88A H 0.2197 0.8522 0.0940 0.023 Uiso 1 1 calc R
H88B H 0.2213 0.9486 0.0718 0.023 Uiso 1 1 calc R
C86 C 0.31065(9) 0.99207(16) 0.11519(10) 0.0168(6) Uani 1 1 d .
C89 C 0.23057(9) 0.94698(18) 0.15677(11) 0.0231(6) Uani 1 1 d .
H89A H 0.2075 0.9185 0.1692 0.028 Uiso 1 1 calc R
H89B H 0.2270 1.0096 0.1565 0.028 Uiso 1 1 calc R
O16 O 0.19083(6) 0.95446(12) 0.46939(7) 0.0236(4) Uani 1 1 d .
O14 O 0.17560(6) 0.75464(12) 0.48726(7) 0.0218(4) Uani 1 1 d .
O13 O 0.13574(6) 0.74496(11) 0.39771(7) 0.0207(4) Uani 1 1 d .
O15 O 0.13890(6) 0.96799(12) 0.38460(7) 0.0223(4) Uani 1 1 d .
C91 C 0.14593(9) 0.78204(17) 0.44385(10) 0.0171(6) Uani 1 1 d .
C92 C 0.15240(9) 0.93647(17) 0.43158(11) 0.0177(6) Uani 1 1 d .
C93 C 0.12118(9) 0.86819(17) 0.44565(10) 0.0169(6) Uani 1 1 d .
C96 C 0.11027(9) 0.88593(18) 0.49890(11) 0.0211(6) Uani 1 1 d .
H96A H 0.1173 0.8373 0.5241 0.025 Uiso 1 1 calc R
H96B H 0.1243 0.9390 0.5175 0.025 Uiso 1 1 calc R
C94 C 0.06808(9) 0.87365(18) 0.41194(11) 0.0218(6) Uani 1 1 d .
H94A H 0.0547 0.8191 0.3951 0.026 Uiso 1 1 calc R
H94B H 0.0601 0.9203 0.3853 0.026 Uiso 1 1 calc R
C95 C 0.05748(10) 0.89475(19) 0.46460(11) 0.0269(7) Uani 1 1 d .
H95A H 0.0451 0.9528 0.4650 0.032 Uiso 1 1 calc R
H95B H 0.0377 0.8518 0.4735 0.032 Uiso 1 1 calc R
O23 O 0.13806(6) 0.46033(12) 0.36245(7) 0.0236(4) Uani 1 1 d .
O21 O 0.15315(6) 0.25605(12) 0.34863(7) 0.0223(4) Uani 1 1 d .
O22 O 0.19625(6) 0.25279(11) 0.43745(7) 0.0189(4) Uani 1 1 d .
O24 O 0.19076(6) 0.47176(11) 0.44688(7) 0.0208(4) Uani 1 1 d .
C104 C 0.17679(9) 0.44141(16) 0.39973(10) 0.0166(6) Uani 1 1 d .
C103 C 0.18379(9) 0.28651(16) 0.39019(10) 0.0159(6) Uani 1 1 d .
C105 C 0.20705(9) 0.37274(16) 0.38440(10) 0.0154(6) Uani 1 1 d .
C106 C 0.26073(9) 0.38059(17) 0.41439(10) 0.0182(6) Uani 1 1 d .
H10A H 0.2752 0.3278 0.4329 0.022 Uiso 1 1 calc R
H10B H 0.2697 0.4301 0.4388 0.022 Uiso 1 1 calc R
C108 C 0.21414(9) 0.38748(17) 0.32879(10) 0.0192(6) Uani 1 1 d .
H10C H 0.2052 0.3381 0.3043 0.023 Uiso 1 1 calc R
H10D H 0.1997 0.4404 0.3104 0.023 Uiso 1 1 calc R
C107 C 0.26767(9) 0.39512(18) 0.35890(11) 0.0224(6) Uani 1 1 d .
H10E H 0.2803 0.4519 0.3555 0.027 Uiso 1 1 calc R
H10F H 0.2857 0.3496 0.3495 0.027 Uiso 1 1 calc R
O20 O 0.03278(6) 0.19168(11) 0.26759(7) 0.0211(4) Uani 1 1 d .
O19 O -0.01422(6) 0.18810(12) 0.18053(7) 0.0224(4) Uani 1 1 d .
O17 O -0.00959(7) -0.01946(12) 0.17438(7) 0.0237(4) Uani 1 1 d .
O18 O 0.04308(6) -0.03790(12) 0.25793(7) 0.0260(5) Uani 1 1 d .
C98 C 0.02064(9) 0.16200(16) 0.21937(10) 0.0170(6) Uani 1 1 d .
C99 C 0.05060(9) 0.08912(16) 0.20818(10) 0.0161(6) Uani 1 1 d .
C100 C 0.10418(9) 0.08842(17) 0.23948(10) 0.0187(6) Uani 1 1 d .
H10G H 0.1170 0.1447 0.2537 0.022 Uiso 1 1 calc R
H10H H 0.1143 0.0441 0.2675 0.022 Uiso 1 1 calc R
C102 C 0.06056(9) 0.09446(17) 0.15379(10) 0.0191(6) Uani 1 1 d .
H10I H 0.0587 0.1527 0.1391 0.023 Uiso 1 1 calc R
H10J H 0.0423 0.0539 0.1261 0.023 Uiso 1 1 calc R
C97 C 0.02667(9) 0.00235(16) 0.21392(10) 0.0161(6) Uani 1 1 d .
C101 C 0.11147(10) 0.06374(19) 0.18556(11) 0.0252(7) Uani 1 1 d .
H10K H 0.1164 0.0021 0.1820 0.030 Uiso 1 1 calc R
H10L H 0.1356 0.0977 0.1780 0.030 Uiso 1 1 calc R
N8 N 0.25880(8) 0.62467(14) 0.05854(8) 0.0204(5) Uani 1 1 d .
H8A H 0.2717 0.6770 0.0602 0.031 Uiso 1 1 calc R
H8B H 0.2329 0.6214 0.0290 0.031 Uiso 1 1 calc R
H8C H 0.2793 0.5844 0.0565 0.031 Uiso 1 1 calc R
C46 C 0.25143(10) 0.51983(19) 0.20928(11) 0.0284(7) Uani 1 1 d .
H46A H 0.2745 0.4747 0.2122 0.034 Uiso 1 1 calc R
H46B H 0.2409 0.5147 0.2404 0.034 Uiso 1 1 calc R
C44 C 0.28825(10) 0.62141(19) 0.16014(10) 0.0252(7) Uani 1 1 d .
H44A H 0.3010 0.6793 0.1607 0.030 Uiso 1 1 calc R
H44B H 0.3125 0.5799 0.1605 0.030 Uiso 1 1 calc R
C43 C 0.24617(10) 0.60962(18) 0.10898(11) 0.0260(7) Uani 1 1 d .
H43 H 0.2224 0.6526 0.1093 0.031 Uiso 1 1 calc R
C48 C 0.22464(10) 0.51962(19) 0.10690(12) 0.0290(7) Uani 1 1 d .
H48A H 0.2474 0.4756 0.1064 0.035 Uiso 1 1 calc R
H48B H 0.1973 0.5137 0.0739 0.035 Uiso 1 1 calc R
C45 C 0.27429(11) 0.6084(2) 0.21049(12) 0.0319(7) Uani 1 1 d .
H45A H 0.2524 0.6536 0.2119 0.038 Uiso 1 1 calc R
H45B H 0.3020 0.6130 0.2431 0.038 Uiso 1 1 calc R
C47 C 0.21015(10) 0.5074(2) 0.15733(12) 0.0337(7) Uani 1 1 d .
H47A H 0.1857 0.5489 0.1562 0.040 Uiso 1 1 calc R
H47B H 0.1974 0.4495 0.1569 0.040 Uiso 1 1 calc R
N2 N 0.57202(7) 0.41443(14) 0.27091(8) 0.0168(5) Uani 1 1 d .
H2A H 0.5567 0.4567 0.2810 0.025 Uiso 1 1 calc R
H2B H 0.5984 0.4018 0.2984 0.025 Uiso 1 1 calc R
H2C H 0.5538 0.3675 0.2621 0.025 Uiso 1 1 calc R
C12 C 0.60395(10) 0.36660(18) 0.20066(11) 0.0223(6) Uani 1 1 d .
H12A H 0.5814 0.3193 0.1922 0.027 Uiso 1 1 calc R
H12B H 0.6327 0.3467 0.2285 0.027 Uiso 1 1 calc R
C7 C 0.58412(9) 0.44352(18) 0.22248(10) 0.0218(6) Uani 1 1 d .
H7 H 0.6087 0.4881 0.2346 0.026 Uiso 1 1 calc R
C8 C 0.54170(10) 0.48269(18) 0.17929(11) 0.0242(6) Uani 1 1 d .
H8D H 0.5319 0.5343 0.1938 0.029 Uiso 1 1 calc R
H8E H 0.5158 0.4415 0.1698 0.029 Uiso 1 1 calc R
C9 C 0.55265(11) 0.50643(18) 0.12811(11) 0.0273(7) Uani 1 1 d .
H9A H 0.5243 0.5277 0.1003 0.033 Uiso 1 1 calc R
H9B H 0.5759 0.5526 0.1367 0.033 Uiso 1 1 calc R
C11 C 0.61440(10) 0.3922(2) 0.14895(12) 0.0304(7) Uani 1 1 d .
H11A H 0.6393 0.4353 0.1583 0.037 Uiso 1 1 calc R
H11B H 0.6253 0.3416 0.1345 0.037 Uiso 1 1 calc R
C10 C 0.57133(11) 0.42844(19) 0.10597(11) 0.0305(7) Uani 1 1 d .
H10M H 0.5472 0.3840 0.0945 0.037 Uiso 1 1 calc R
H10N H 0.5791 0.4458 0.0743 0.037 Uiso 1 1 calc R
N4 N 0.42989(7) 0.36166(13) 0.19042(8) 0.0168(5) Uani 1 1 d .
H4A H 0.4042 0.3562 0.1609 0.025 Uiso 1 1 calc R
H4B H 0.4533 0.3313 0.1858 0.025 Uiso 1 1 calc R
H4C H 0.4381 0.4174 0.1955 0.025 Uiso 1 1 calc R
C19 C 0.42009(10) 0.32835(17) 0.23904(11) 0.0218(6) Uani 1 1 d .
H19 H 0.4484 0.3377 0.2712 0.026 Uiso 1 1 calc R
C24 C 0.38024(11) 0.37730(19) 0.24770(12) 0.0311(7) Uani 1 1 d .
H24A H 0.3514 0.3678 0.2170 0.037 Uiso 1 1 calc R
H24B H 0.3871 0.4390 0.2502 0.037 Uiso 1 1 calc R
C20 C 0.41026(11) 0.23172(18) 0.23403(11) 0.0266(7) Uani 1 1 d .
H20A H 0.4363 0.2016 0.2281 0.032 Uiso 1 1 calc R
H20B H 0.3819 0.2205 0.2030 0.032 Uiso 1 1 calc R
C22 C 0.36629(12) 0.2478(2) 0.29958(14) 0.0397(8) Uani 1 1 d .
H22A H 0.3659 0.2290 0.3350 0.048 Uiso 1 1 calc R
H22B H 0.3359 0.2342 0.2725 0.048 Uiso 1 1 calc R
C21 C 0.40398(11) 0.19863(19) 0.28626(12) 0.0317(7) Uani 1 1 d .
H21A H 0.3957 0.1375 0.2820 0.038 Uiso 1 1 calc R
H21B H 0.4336 0.2042 0.3164 0.038 Uiso 1 1 calc R
C23 C 0.37392(13) 0.3456(2) 0.30072(14) 0.0418(9) Uani 1 1 d .
H23A H 0.4017 0.3605 0.3317 0.050 Uiso 1 1 calc R
H23B H 0.3471 0.3747 0.3053 0.050 Uiso 1 1 calc R
N3 N 0.58900(8) 0.17839(14) 0.35344(9) 0.0212(5) Uani 1 1 d .
H3A H 0.6120 0.2174 0.3598 0.032 Uiso 1 1 calc R
H3B H 0.5703 0.1816 0.3186 0.032 Uiso 1 1 calc R
H3C H 0.6014 0.1255 0.3604 0.032 Uiso 1 1 calc R
C13 C 0.56103(10) 0.19628(19) 0.38934(11) 0.0242(6) Uani 1 1 d .
H13 H 0.5357 0.1531 0.3813 0.029 Uiso 1 1 calc R
C14 C 0.59118(11) 0.1878(2) 0.44879(11) 0.0328(7) Uani 1 1 d .
H14A H 0.6168 0.2294 0.4576 0.039 Uiso 1 1 calc R
H14B H 0.6047 0.1300 0.4557 0.039 Uiso 1 1 calc R
C16 C 0.53869(12) 0.2918(2) 0.47405(12) 0.0384(8) Uani 1 1 d .
H16A H 0.5628 0.3363 0.4847 0.046 Uiso 1 1 calc R
H16B H 0.5186 0.2990 0.4959 0.046 Uiso 1 1 calc R
C15 C 0.56147(12) 0.2040(2) 0.48487(12) 0.0375(8) Uani 1 1 d .
H15A H 0.5373 0.1597 0.4779 0.045 Uiso 1 1 calc R
H15B H 0.5813 0.2001 0.5230 0.045 Uiso 1 1 calc R
C18 C 0.53877(11) 0.2850(2) 0.37731(12) 0.0346(8) Uani 1 1 d .
H18A H 0.5188 0.2883 0.3392 0.041 Uiso 1 1 calc R
H18B H 0.5632 0.3288 0.3839 0.041 Uiso 1 1 calc R
C17 C 0.50929(12) 0.3026(3) 0.41369(13) 0.0470(9) Uani 1 1 d .
H17A H 0.4968 0.3612 0.4073 0.056 Uiso 1 1 calc R
H17B H 0.4829 0.2627 0.4041 0.056 Uiso 1 1 calc R
N10 N 0.06363(8) 0.37300(14) 0.28496(8) 0.0203(5) Uani 1 1 d .
H10O H 0.0594 0.3163 0.2880 0.030 Uiso 1 1 calc R
H10P H 0.0437 0.4024 0.2968 0.030 Uiso 1 1 calc R
H10Q H 0.0931 0.3872 0.3050 0.030 Uiso 1 1 calc R
C60 C 0.08901(10) 0.34625(18) 0.20591(11) 0.0244(6) Uani 1 1 d .
H60A H 0.0866 0.2844 0.2115 0.029 Uiso 1 1 calc R
H60B H 0.1210 0.3643 0.2262 0.029 Uiso 1 1 calc R
C55 C 0.05481(9) 0.39504(17) 0.22627(10) 0.0188(6) Uani 1 1 d .
H55 H 0.0229 0.3757 0.2049 0.023 Uiso 1 1 calc R
C57 C 0.04511(10) 0.50980(18) 0.15724(11) 0.0236(6) Uani 1 1 d .
H57A H 0.0129 0.4918 0.1379 0.028 Uiso 1 1 calc R
H57B H 0.0472 0.5717 0.1516 0.028 Uiso 1 1 calc R
C56 C 0.05727(10) 0.49196(17) 0.21818(11) 0.0227(6) Uani 1 1 d .
H56A H 0.0887 0.5131 0.2383 0.027 Uiso 1 1 calc R
H56B H 0.0352 0.5217 0.2317 0.027 Uiso 1 1 calc R
C58 C 0.07780(11) 0.46232(19) 0.13393(12) 0.0304(7) Uani 1 1 d .
H58A H 0.1095 0.4848 0.1504 0.036 Uiso 1 1 calc R
H58B H 0.0678 0.4723 0.0948 0.036 Uiso 1 1 calc R
C59 C 0.07762(11) 0.36490(19) 0.14499(11) 0.0304(7) Uani 1 1 d .
H59A H 0.1007 0.3364 0.1325 0.037 Uiso 1 1 calc R
H59B H 0.0469 0.3412 0.1245 0.037 Uiso 1 1 calc R
N6 N 0.09534(7) 0.13010(14) 0.36259(8) 0.0176(5) Uani 1 1 d .
H6A H 0.0749 0.1336 0.3286 0.026 Uiso 1 1 calc R
H6B H 0.1072 0.0767 0.3687 0.026 Uiso 1 1 calc R
H6C H 0.1186 0.1680 0.3669 0.026 Uiso 1 1 calc R
C31 C 0.07081(9) 0.15022(17) 0.40206(10) 0.0202(6) Uani 1 1 d .
H31 H 0.0431 0.1126 0.3935 0.024 Uiso 1 1 calc R
C32 C 0.05397(10) 0.24398(18) 0.39556(11) 0.0228(6) Uani 1 1 d .
H32A H 0.0336 0.2540 0.3581 0.027 Uiso 1 1 calc R
H32B H 0.0808 0.2826 0.4034 0.027 Uiso 1 1 calc R
C35 C 0.07471(11) 0.15103(19) 0.49916(11) 0.0293(7) Uani 1 1 d .
H35A H 0.0482 0.1115 0.4911 0.035 Uiso 1 1 calc R
H35B H 0.0950 0.1410 0.5366 0.035 Uiso 1 1 calc R
C36 C 0.10208(10) 0.13225(18) 0.46065(10) 0.0234(6) Uani 1 1 d .
H36A H 0.1299 0.1687 0.4702 0.028 Uiso 1 1 calc R
H36B H 0.1121 0.0721 0.4643 0.028 Uiso 1 1 calc R
C34 C 0.05688(10) 0.24377(19) 0.49333(11) 0.0282(7) Uani 1 1 d .
H34A H 0.0835 0.2833 0.5052 0.034 Uiso 1 1 calc R
H34B H 0.0381 0.2526 0.5165 0.034 Uiso 1 1 calc R
C33 C 0.02717(10) 0.2635(2) 0.43432(11) 0.0284(7) Uani 1 1 d .
H33A H 0.0181 0.3242 0.4311 0.034 Uiso 1 1 calc R
H33B H -0.0014 0.2289 0.4240 0.034 Uiso 1 1 calc R
N11 N 0.08865(8) 0.58039(14) 0.39612(8) 0.0195(5) Uani 1 1 d .
H11C H 0.0585 0.5702 0.3767 0.029 Uiso 1 1 calc R
H11D H 0.1065 0.5394 0.3891 0.029 Uiso 1 1 calc R
H11E H 0.0969 0.6321 0.3871 0.029 Uiso 1 1 calc R
C61 C 0.09528(9) 0.57952(17) 0.45566(10) 0.0170(6) Uani 1 1 d .
H61 H 0.1285 0.5920 0.4761 0.020 Uiso 1 1 calc R
C64 C 0.06314(11) 0.56485(18) 0.54884(11) 0.0270(7) Uani 1 1 d .
H64A H 0.0296 0.5538 0.5320 0.032 Uiso 1 1 calc R
H64B H 0.0706 0.5661 0.5882 0.032 Uiso 1 1 calc R
C66 C 0.06579(9) 0.65006(17) 0.46846(10) 0.0192(6) Uani 1 1 d .
H66A H 0.0327 0.6391 0.4488 0.023 Uiso 1 1 calc R
H66B H 0.0738 0.7059 0.4568 0.023 Uiso 1 1 calc R
C62 C 0.08389(10) 0.49108(17) 0.47320(11) 0.0246(6) Uani 1 1 d .
H62A H 0.1043 0.4477 0.4661 0.030 Uiso 1 1 calc R
H62B H 0.0515 0.4759 0.4522 0.030 Uiso 1 1 calc R
C65 C 0.07489(10) 0.65179(18) 0.52984(10) 0.0223(6) Uani 1 1 d .
H65A H 0.1077 0.6655 0.5493 0.027 Uiso 1 1 calc R
H65B H 0.0558 0.6966 0.5380 0.027 Uiso 1 1 calc R
C63 C 0.09069(11) 0.49207(18) 0.53405(12) 0.0308(7) Uani 1 1 d .
H63A H 0.0806 0.4368 0.5441 0.037 Uiso 1 1 calc R
H63B H 0.1239 0.4990 0.5550 0.037 Uiso 1 1 calc R
N7 N 0.07773(8) 0.79928(14) 0.29652(8) 0.0199(5) Uani 1 1 d .
H7A H 0.0959 0.8011 0.3316 0.030 Uiso 1 1 calc R
H7B H 0.0529 0.7654 0.2927 0.030 Uiso 1 1 calc R
H7C H 0.0679 0.8526 0.2850 0.030 Uiso 1 1 calc R
C42 C 0.14710(9) 0.82199(18) 0.26968(11) 0.0228(6) Uani 1 1 d .
H42A H 0.1670 0.8245 0.3079 0.027 Uiso 1 1 calc R
H42B H 0.1362 0.8803 0.2579 0.027 Uiso 1 1 calc R
C39 C 0.10344(9) 0.71961(19) 0.17047(11) 0.0239(6) Uani 1 1 d .
H39A H 0.1149 0.6619 0.1831 0.029 Uiso 1 1 calc R
H39B H 0.0837 0.7155 0.1323 0.029 Uiso 1 1 calc R
C40 C 0.14517(10) 0.77889(19) 0.17577(11) 0.0255(7) Uani 1 1 d .
H40A H 0.1637 0.7549 0.1552 0.031 Uiso 1 1 calc R
H40B H 0.1339 0.8356 0.1608 0.031 Uiso 1 1 calc R
C37 C 0.10518(9) 0.76365(18) 0.26345(10) 0.0204(6) Uani 1 1 d .
H37 H 0.1170 0.7061 0.2778 0.024 Uiso 1 1 calc R
C41 C 0.17574(9) 0.78786(19) 0.23556(11) 0.0245(6) Uani 1 1 d .
H41A H 0.2015 0.8274 0.2387 0.029 Uiso 1 1 calc R
H41B H 0.1891 0.7318 0.2496 0.029 Uiso 1 1 calc R
C38 C 0.07421(9) 0.75371(18) 0.20376(11) 0.0235(6) Uani 1 1 d .
H38A H 0.0606 0.8094 0.1894 0.028 Uiso 1 1 calc R
H38B H 0.0487 0.7137 0.2009 0.028 Uiso 1 1 calc R
N5 N 0.23953(7) 0.08423(14) 0.44099(8) 0.0177(5) Uani 1 1 d .
H5A H 0.2696 0.0781 0.4620 0.027 Uiso 1 1 calc R
H5B H 0.2225 0.0420 0.4484 0.027 Uiso 1 1 calc R
H5C H 0.2289 0.1355 0.4475 0.027 Uiso 1 1 calc R
C25 C 0.23542(9) 0.07926(17) 0.38205(10) 0.0175(6) Uani 1 1 d .
H25 H 0.2020 0.0838 0.3598 0.021 Uiso 1 1 calc R
C26 C 0.26092(9) 0.15401(16) 0.36700(10) 0.0180(6) Uani 1 1 d .
H26A H 0.2944 0.1503 0.3876 0.022 Uiso 1 1 calc R
H26B H 0.2493 0.2086 0.3760 0.022 Uiso 1 1 calc R
C28 C 0.27124(10) 0.06569(18) 0.29161(11) 0.0253(7) Uani 1 1 d .
H28A H 0.3051 0.0629 0.3099 0.030 Uiso 1 1 calc R
H28B H 0.2648 0.0631 0.2525 0.030 Uiso 1 1 calc R
C27 C 0.25274(10) 0.15056(17) 0.30584(10) 0.0222(6) Uani 1 1 d .
H27A H 0.2193 0.1556 0.2853 0.027 Uiso 1 1 calc R
H27B H 0.2687 0.1988 0.2959 0.027 Uiso 1 1 calc R
C30 C 0.25337(10) -0.00739(17) 0.36942(11) 0.0238(6) Uani 1 1 d .
H30A H 0.2356 -0.0542 0.3779 0.029 Uiso 1 1 calc R
H30B H 0.2862 -0.0145 0.3918 0.029 Uiso 1 1 calc R
C29 C 0.24819(11) -0.01126(18) 0.30903(11) 0.0260(7) Uani 1 1 d .
H29A H 0.2624 -0.0645 0.3022 0.031 Uiso 1 1 calc R
H29B H 0.2150 -0.0126 0.2870 0.031 Uiso 1 1 calc R
N12 N 0.23755(7) 0.63165(13) 0.47790(8) 0.0170(5) Uani 1 1 d .
H12C H 0.2141 0.6696 0.4722 0.026 Uiso 1 1 calc R
H12D H 0.2566 0.6348 0.5126 0.026 Uiso 1 1 calc R
H12E H 0.2257 0.5783 0.4709 0.026 Uiso 1 1 calc R
C67 C 0.26459(9) 0.65206(17) 0.44116(10) 0.0180(6) Uani 1 1 d .
H67 H 0.2931 0.6162 0.4523 0.022 Uiso 1 1 calc R
C71 C 0.30861(10) 0.76700(18) 0.41066(11) 0.0242(6) Uani 1 1 d .
H71A H 0.3167 0.8282 0.4135 0.029 Uiso 1 1 calc R
H71B H 0.3377 0.7339 0.4232 0.029 Uiso 1 1 calc R
C72 C 0.27961(9) 0.74709(17) 0.44714(11) 0.0211(6) Uani 1 1 d .
H72A H 0.2982 0.7592 0.4850 0.025 Uiso 1 1 calc R
H72B H 0.2519 0.7840 0.4369 0.025 Uiso 1 1 calc R
C68 C 0.23617(10) 0.63061(18) 0.38205(10) 0.0216(6) Uani 1 1 d .
H68A H 0.2074 0.6647 0.3702 0.026 Uiso 1 1 calc R
H68B H 0.2276 0.5697 0.3789 0.026 Uiso 1 1 calc R
C70 C 0.28138(10) 0.74451(18) 0.35124(11) 0.0242(6) Uani 1 1 d .
H70A H 0.2541 0.7821 0.3375 0.029 Uiso 1 1 calc R
H70B H 0.3013 0.7542 0.3294 0.029 Uiso 1 1 calc R
C69 C 0.26545(10) 0.65057(18) 0.34580(11) 0.0240(6) Uani 1 1 d .
H69A H 0.2929 0.6130 0.3560 0.029 Uiso 1 1 calc R
H69B H 0.2468 0.6386 0.3080 0.029 Uiso 1 1 calc R
N1 N 0.40040(8) 0.11939(14) 0.10763(8) 0.0187(5) Uani 1 1 d .
H1A H 0.3812 0.0873 0.1192 0.028 Uiso 1 1 calc R
H1B H 0.3961 0.1753 0.1132 0.028 Uiso 1 1 calc R
H1C H 0.4302 0.1049 0.1260 0.028 Uiso 1 1 calc R
C2 C 0.42133(10) 0.16015(19) 0.02700(11) 0.0255(7) Uani 1 1 d .
H2D H 0.4541 0.1444 0.0454 0.031 Uiso 1 1 calc R
H2E H 0.4174 0.2206 0.0349 0.031 Uiso 1 1 calc R
C1 C 0.38994(9) 0.10386(17) 0.04786(10) 0.0182(6) Uani 1 1 d .
H1 H 0.3572 0.1214 0.0286 0.022 Uiso 1 1 calc R
C4 C 0.41253(11) 0.0521(2) -0.04799(12) 0.0367(8) Uani 1 1 d .
H4D H 0.4027 0.0448 -0.0873 0.044 Uiso 1 1 calc R
H4E H 0.4452 0.0339 -0.0323 0.044 Uiso 1 1 calc R
C5 C 0.38214(10) -0.00397(19) -0.02550(11) 0.0288(7) Uani 1 1 d .
H5D H 0.3866 -0.0645 -0.0328 0.035 Uiso 1 1 calc R
H5E H 0.3492 0.0104 -0.0442 0.035 Uiso 1 1 calc R
C6 C 0.39411(10) 0.00864(17) 0.03589(11) 0.0240(6) Uani 1 1 d .
H6D H 0.3727 -0.0252 0.0484 0.029 Uiso 1 1 calc R
H6E H 0.4260 -0.0113 0.0552 0.029 Uiso 1 1 calc R
C3 C 0.40836(11) 0.1476(2) -0.03459(11) 0.0320(7) Uani 1 1 d .
H3D H 0.3763 0.1673 -0.0531 0.038 Uiso 1 1 calc R
H3E H 0.4292 0.1822 -0.0476 0.038 Uiso 1 1 calc R
N9 N 0.25962(7) 0.18443(14) 0.03382(8) 0.0176(5) Uani 1 1 d .
H9C H 0.2844 0.2160 0.0342 0.026 Uiso 1 1 calc R
H9D H 0.2388 0.1826 0.0000 0.026 Uiso 1 1 calc R
H9E H 0.2690 0.1308 0.0451 0.026 Uiso 1 1 calc R
C49 C 0.23736(9) 0.22415(17) 0.07078(10) 0.0196(6) Uani 1 1 d .
H49 H 0.2288 0.2839 0.0585 0.024 Uiso 1 1 calc R
C54 C 0.19268(9) 0.17626(19) 0.06673(11) 0.0241(6) Uani 1 1 d .
H54A H 0.2000 0.1162 0.0776 0.029 Uiso 1 1 calc R
H54B H 0.1712 0.1770 0.0292 0.029 Uiso 1 1 calc R
C52 C 0.20260(10) 0.2245(2) 0.16234(11) 0.0287(7) Uani 1 1 d .
H52A H 0.1874 0.2553 0.1842 0.034 Uiso 1 1 calc R
H52B H 0.2101 0.1664 0.1772 0.034 Uiso 1 1 calc R
C53 C 0.16907(10) 0.2189(2) 0.10368(11) 0.0308(7) Uani 1 1 d .
H53A H 0.1587 0.2768 0.0903 0.037 Uiso 1 1 calc R
H53B H 0.1415 0.1854 0.1025 0.037 Uiso 1 1 calc R
C50 C 0.27130(10) 0.22769(19) 0.12922(11) 0.0258(7) Uani 1 1 d .
H50A H 0.2992 0.2602 0.1307 0.031 Uiso 1 1 calc R
H50B H 0.2809 0.1693 0.1423 0.031 Uiso 1 1 calc R
C51 C 0.24771(11) 0.27102(19) 0.16560(11) 0.0304(7) Uani 1 1 d .
H51A H 0.2692 0.2708 0.2031 0.036 Uiso 1 1 calc R
H51B H 0.2406 0.3309 0.1544 0.036 Uiso 1 1 calc R
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'
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'
H H 0.0000 0.0000 '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
O3 C74 O4 124.6(2) 1 .
O3 C74 O4 124.6(2) . .
O3 C74 O4 124.6(2) 1 1
O3 C74 O4 124.6(2) . 1
O3 C74 C75 119.6(2) 1 .
O3 C74 C75 119.6(2) . .
O4 C74 C75 115.8(2) . .
O4 C74 C75 115.8(2) 1 .
O1 C73 O2 125.9(3) . 1
O1 C73 O2 125.9(3) . .
O1 C73 C75 118.1(2) . .
O2 C73 C75 116.0(2) 1 .
O2 C73 C75 116.0(2) . .
C74 C75 C73 105.8(2) . .
C74 C75 C76 114.4(2) . .
C73 C75 C76 116.1(2) . .
C74 C75 C78 116.0(2) . .
C73 C75 C78 115.2(2) . .
C76 C75 C78 89.3(2) . .
C77 C78 C75 89.9(2) . .
C77 C78 H78A 113.7 . .
C75 C78 H78A 113.7 . .
C77 C78 H78B 113.7 . .
C75 C78 H78B 113.7 . .
H78A C78 H78B 110.9 . .
C77 C76 C75 90.1(2) . .
C77 C76 H76A 113.6 . .
C75 C76 H76A 113.6 . .
C77 C76 H76B 113.6 . .
C75 C76 H76B 113.6 . .
H76A C76 H76B 110.9 . .
C76 C77 C78 90.6(2) . .
C76 C77 H77A 113.5 . .
C78 C77 H77A 113.5 . .
C76 C77 H77B 113.5 . .
C78 C77 H77B 113.5 . .
H77A C77 H77B 110.8 . .
O5 C79 O6 124.6(2) 1 .
O5 C79 O6 124.6(2) . .
O5 C79 O6 124.6(2) 1 1
O5 C79 O6 124.6(2) . 1
O5 C79 C81 118.9(2) 1 .
O5 C79 C81 118.9(2) . .
O6 C79 C81 116.5(2) . .
O6 C79 C81 116.5(2) 1 .
C83 C82 C81 89.7(2) . .
C83 C82 H82A 113.7 . .
C81 C82 H82A 113.7 . .
C83 C82 H82B 113.7 . .
C81 C82 H82B 113.7 . .
H82A C82 H82B 110.9 . .
C79 C81 C80 104.4(2) . .
C79 C81 C82 116.3(2) . .
C80 C81 C82 116.3(2) . .
C79 C81 C84 115.8(2) . .
C80 C81 C84 114.8(2) . .
C82 C81 C84 89.49(19) . .
C83 C84 C81 89.6(2) . .
C83 C84 H84A 113.7 . .
C81 C84 H84A 113.7 . .
C83 C84 H84B 113.7 . .
C81 C84 H84B 113.7 . .
H84A C84 H84B 111.0 . .
O8 C80 O7 126.2(3) . 1
O8 C80 O7 126.2(3) . .
O8 C80 C81 118.0(2) . .
O7 C80 C81 115.8(2) 1 .
O7 C80 C81 115.8(2) . .
C84 C83 C82 91.1(2) . .
C84 C83 H83A 113.4 . .
C82 C83 H83A 113.4 . .
C84 C83 H83B 113.4 . .
C82 C83 H83B 113.4 . .
H83A C83 H83B 110.7 . .
O10 C85 O9 124.4(2) . 1
O10 C85 O9 124.4(2) . .
O10 C85 C87 118.0(2) . .
O9 C85 C87 117.6(2) 1 .
O9 C85 C87 117.6(2) . .
C85 C87 C88 118.9(2) . .
C85 C87 C90 117.5(2) . .
C88 C87 C90 88.80(19) . .
C85 C87 C86 105.11(19) . .
C88 C87 C86 113.2(2) . .
C90 C87 C86 113.2(2) . .
C89 C90 C87 87.95(19) . .
C89 C90 H90A 114.0 . .
C87 C90 H90A 114.0 . .
C89 C90 H90B 114.0 . .
C87 C90 H90B 114.0 . .
H90A C90 H90B 111.2 . .
C87 C88 C89 88.18(19) . .
C87 C88 H88A 114.0 . .
C89 C88 H88A 114.0 . .
C87 C88 H88B 114.0 . .
C89 C88 H88B 114.0 . .
H88A C88 H88B 111.2 . .
O11 C86 O12 125.9(2) . .
O11 C86 C87 116.6(2) . .
O12 C86 C87 117.4(2) . .
C88 C89 C90 88.86(19) . .
C88 C89 H89A 113.8 . .
C90 C89 H89A 113.8 . .
C88 C89 H89B 113.8 . .
C90 C89 H89B 113.8 . .
H89A C89 H89B 111.1 . .
O14 C91 O13 124.7(2) 1 .
O14 C91 O13 124.7(2) . .
O14 C91 O13 124.7(2) 1 1
O14 C91 O13 124.7(2) . 1
O14 C91 C93 118.1(2) 1 .
O14 C91 C93 118.1(2) . .
O13 C91 C93 117.2(2) . .
O13 C91 C93 117.2(2) 1 .
O15 C92 O16 125.4(2) . .
O15 C92 C93 118.6(2) . .
O16 C92 C93 115.9(2) . .
C91 C93 C92 103.85(19) . .
C91 C93 C94 116.9(2) . .
C92 C93 C94 115.5(2) . .
C91 C93 C96 115.8(2) . .
C92 C93 C96 115.3(2) . .
C94 C93 C96 90.01(19) . .
C95 C96 C93 89.6(2) . .
C95 C96 H96A 113.7 . .
C93 C96 H96A 113.7 . .
C95 C96 H96B 113.7 . .
C93 C96 H96B 113.7 . .
H96A C96 H96B 111.0 . .
C93 C94 C95 89.9(2) . .
C93 C94 H94A 113.7 . .
C95 C94 H94A 113.7 . .
C93 C94 H94B 113.7 . .
C95 C94 H94B 113.7 . .
H94A C94 H94B 110.9 . .
C96 C95 C94 90.4(2) . .
C96 C95 H95A 113.6 . .
C94 C95 H95A 113.6 . .
C96 C95 H95B 113.6 . .
C94 C95 H95B 113.6 . .
H95A C95 H95B 110.8 . .
O24 C104 O23 125.3(2) 1 .
O24 C104 O23 125.3(2) . .
O24 C104 O23 125.3(2) 1 1
O24 C104 O23 125.3(2) . 1
O24 C104 C105 119.0(2) 1 .
O24 C104 C105 119.0(2) . .
O23 C104 C105 115.6(2) . .
O23 C104 C105 115.6(2) 1 .
O21 C103 O22 124.9(2) 1 1
O21 C103 O22 124.9(2) . 1
O21 C103 O22 124.9(2) 1 .
O21 C103 O22 124.9(2) . .
O21 C103 C105 117.9(2) 1 .
O21 C103 C105 117.9(2) . .
O22 C103 C105 117.2(2) 1 .
O22 C103 C105 117.2(2) . .
C103 C105 C104 103.70(19) . .
C103 C105 C106 117.1(2) . .
C104 C105 C106 115.4(2) . .
C103 C105 C108 115.7(2) . .
C104 C105 C108 115.3(2) . .
C106 C105 C108 90.16(18) . .
C105 C106 C107 89.70(19) . .
C105 C106 H10A 113.7 . .
C107 C106 H10A 113.7 . .
C105 C106 H10B 113.7 . .
C107 C106 H10B 113.7 . .
H10A C106 H10B 110.9 . .
C107 C108 C105 89.63(19) . .
C107 C108 H10C 113.7 . .
C105 C108 H10C 113.7 . .
C107 C108 H10D 113.7 . .
C105 C108 H10D 113.7 . .
H10C C108 H10D 111.0 . .
C108 C107 C106 90.50(19) . .
C108 C107 H10E 113.6 . .
C106 C107 H10E 113.6 . .
C108 C107 H10F 113.6 . .
C106 C107 H10F 113.6 . .
H10E C107 H10F 110.8 . .
O19 C98 O20 124.2(2) . 1
O19 C98 O20 124.2(2) . .
O19 C98 C99 118.1(2) . .
O20 C98 C99 117.7(2) 1 .
O20 C98 C99 117.7(2) . .
C98 C99 C100 119.1(2) . .
C98 C99 C102 116.7(2) . .
C100 C99 C102 89.15(19) . .
C98 C99 C97 106.73(19) . .
C100 C99 C97 112.5(2) . .
C102 C99 C97 112.2(2) . .
C101 C100 C99 88.44(19) . .
C101 C100 H10G 113.9 . .
C99 C100 H10G 113.9 . .
C101 C100 H10H 113.9 . .
C99 C100 H10H 113.9 . .
H10G C100 H10H 111.1 . .
C99 C102 C101 87.98(19) . .
C99 C102 H10I 114.0 . .
C101 C102 H10I 114.0 . .
C99 C102 H10J 114.0 . .
C101 C102 H10J 114.0 . .
H10I C102 H10J 111.2 . .
O18 C97 O17 125.2(2) . .
O18 C97 C99 117.8(2) . .
O17 C97 C99 116.9(2) . .
C100 C101 C102 89.12(19) . .
C100 C101 H10K 113.8 . .
C102 C101 H10K 113.8 . .
C100 C101 H10L 113.8 . .
C102 C101 H10L 113.8 . .
H10K C101 H10L 111.0 . .
C43 N8 H8A 109.5 . .
C43 N8 H8B 109.5 . .
H8A N8 H8B 109.5 . .
C43 N8 H8C 109.5 . .
H8A N8 H8C 109.5 . .
H8B N8 H8C 109.5 . .
C47 C46 C45 111.2(2) . .
C47 C46 H46A 109.4 . .
C45 C46 H46A 109.4 . .
C47 C46 H46B 109.4 . .
C45 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
C43 C44 C45 110.3(2) . .
C43 C44 H44A 109.6 . .
C45 C44 H44A 109.6 . .
C43 C44 H44B 109.6 . .
C45 C44 H44B 109.6 . .
H44A C44 H44B 108.1 . .
C44 C43 N8 111.3(2) . .
C44 C43 C48 111.2(2) . .
N8 C43 C48 110.0(2) . .
C44 C43 H43 108.1 . .
N8 C43 H43 108.1 . .
C48 C43 H43 108.1 . .
C43 C48 C47 109.0(2) . .
C43 C48 H48A 109.9 . .
C47 C48 H48A 109.9 . .
C43 C48 H48B 109.9 . .
C47 C48 H48B 109.9 . .
H48A C48 H48B 108.3 . .
C44 C45 C46 110.9(2) . .
C44 C45 H45A 109.5 . .
C46 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 108.0 . .
C46 C47 C48 111.2(2) . .
C46 C47 H47A 109.4 . .
C48 C47 H47A 109.4 . .
C46 C47 H47B 109.4 . .
C48 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
C7 N2 H2A 109.5 . .
C7 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
C7 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
C7 C12 C11 110.7(2) . .
C7 C12 H12A 109.5 . .
C11 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
N2 C7 C8 110.9(2) . .
N2 C7 C12 108.8(2) . .
C8 C7 C12 112.0(2) . .
N2 C7 H7 108.3 . .
C8 C7 H7 108.3 . .
C12 C7 H7 108.3 . .
C7 C8 C9 111.3(2) . .
C7 C8 H8D 109.4 . .
C9 C8 H8D 109.4 . .
C7 C8 H8E 109.4 . .
C9 C8 H8E 109.4 . .
H8D C8 H8E 108.0 . .
C10 C9 C8 111.2(2) . .
C10 C9 H9A 109.4 . .
C8 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C10 C11 C12 111.2(2) . .
C10 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C11 C10 C9 110.5(2) . .
C11 C10 H10M 109.6 . .
C9 C10 H10M 109.6 . .
C11 C10 H10N 109.6 . .
C9 C10 H10N 109.6 . .
H10M C10 H10N 108.1 . .
C19 N4 H4A 109.5 . .
C19 N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
C19 N4 H4C 109.5 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
N4 C19 C24 111.0(2) . .
N4 C19 C20 110.9(2) . .
C24 C19 C20 111.3(2) . .
N4 C19 H19 107.8 . .
C24 C19 H19 107.8 . .
C20 C19 H19 107.8 . .
C19 C24 C23 109.2(2) . .
C19 C24 H24A 109.8 . .
C23 C24 H24A 109.8 . .
C19 C24 H24B 109.8 . .
C23 C24 H24B 109.8 . .
H24A C24 H24B 108.3 . .
C19 C20 C21 109.4(2) . .
C19 C20 H20A 109.8 . .
C21 C20 H20A 109.8 . .
C19 C20 H20B 109.8 . .
C21 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
C21 C22 C23 112.4(3) . .
C21 C22 H22A 109.1 . .
C23 C22 H22A 109.1 . .
C21 C22 H22B 109.1 . .
C23 C22 H22B 109.1 . .
H22A C22 H22B 107.9 . .
C22 C21 C20 111.9(2) . .
C22 C21 H21A 109.2 . .
C20 C21 H21A 109.2 . .
C22 C21 H21B 109.2 . .
C20 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
C22 C23 C24 111.2(3) . .
C22 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
C22 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C13 N3 H3A 109.5 . .
C13 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
C13 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
N3 C13 C18 110.3(2) . .
N3 C13 C14 110.9(2) . .
C18 C13 C14 111.2(2) . .
N3 C13 H13 108.1 . .
C18 C13 H13 108.1 . .
C14 C13 H13 108.1 . .
C13 C14 C15 110.0(2) . .
C13 C14 H14A 109.7 . .
C15 C14 H14A 109.7 . .
C13 C14 H14B 109.7 . .
C15 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C15 C16 C17 111.0(3) . .
C15 C16 H16A 109.4 . .
C17 C16 H16A 109.4 . .
C15 C16 H16B 109.4 . .
C17 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C16 C15 C14 111.2(2) . .
C16 C15 H15A 109.4 . .
C14 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
C14 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C13 C18 C17 110.1(3) . .
C13 C18 H18A 109.6 . .
C17 C18 H18A 109.6 . .
C13 C18 H18B 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
C16 C17 C18 111.2(3) . .
C16 C17 H17A 109.4 . .
C18 C17 H17A 109.4 . .
C16 C17 H17B 109.4 . .
C18 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
C55 N10 H10O 109.5 . .
C55 N10 H10P 109.5 . .
H10O N10 H10P 109.5 . .
C55 N10 H10Q 109.5 . .
H10O N10 H10Q 109.5 . .
H10P N10 H10Q 109.5 . .
C55 C60 C59 109.4(2) . .
C55 C60 H60A 109.8 . .
C59 C60 H60A 109.8 . .
C55 C60 H60B 109.8 . .
C59 C60 H60B 109.8 . .
H60A C60 H60B 108.2 . .
N10 C55 C56 111.5(2) . .
N10 C55 C60 110.0(2) . .
C56 C55 C60 111.7(2) . .
N10 C55 H55 107.9 . .
C56 C55 H55 107.9 . .
C60 C55 H55 107.9 . .
C58 C57 C56 111.9(2) . .
C58 C57 H57A 109.2 . .
C56 C57 H57A 109.2 . .
C58 C57 H57B 109.2 . .
C56 C57 H57B 109.2 . .
H57A C57 H57B 107.9 . .
C55 C56 C57 108.5(2) . .
C55 C56 H56A 110.0 . .
C57 C56 H56A 110.0 . .
C55 C56 H56B 110.0 . .
C57 C56 H56B 110.0 . .
H56A C56 H56B 108.4 . .
C57 C58 C59 110.7(2) . .
C57 C58 H58A 109.5 . .
C59 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 108.1 . .
C58 C59 C60 111.4(2) . .
C58 C59 H59A 109.3 . .
C60 C59 H59A 109.3 . .
C58 C59 H59B 109.3 . .
C60 C59 H59B 109.3 . .
H59A C59 H59B 108.0 . .
C31 N6 H6A 109.5 . .
C31 N6 H6B 109.5 . .
H6A N6 H6B 109.5 . .
C31 N6 H6C 109.5 . .
H6A N6 H6C 109.5 . .
H6B N6 H6C 109.5 . .
N6 C31 C36 111.7(2) . .
N6 C31 C32 110.3(2) . .
C36 C31 C32 110.7(2) . .
N6 C31 H31 108.0 . .
C36 C31 H31 108.0 . .
C32 C31 H31 108.0 . .
C31 C32 C33 110.3(2) . .
C31 C32 H32A 109.6 . .
C33 C32 H32A 109.6 . .
C31 C32 H32B 109.6 . .
C33 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
C34 C35 C36 111.5(2) . .
C34 C35 H35A 109.3 . .
C36 C35 H35A 109.3 . .
C34 C35 H35B 109.3 . .
C36 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C31 C36 C35 109.5(2) . .
C31 C36 H36A 109.8 . .
C35 C36 H36A 109.8 . .
C31 C36 H36B 109.8 . .
C35 C36 H36B 109.8 . .
H36A C36 H36B 108.2 . .
C35 C34 C33 110.8(2) . .
C35 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C34 C33 C32 111.5(2) . .
C34 C33 H33A 109.3 . .
C32 C33 H33A 109.3 . .
C34 C33 H33B 109.3 . .
C32 C33 H33B 109.3 . .
H33A C33 H33B 108.0 . .
C61 N11 H11C 109.5 . .
C61 N11 H11D 109.5 . .
H11C N11 H11D 109.5 . .
C61 N11 H11E 109.5 . .
H11C N11 H11E 109.5 . .
H11D N11 H11E 109.5 . .
N11 C61 C66 110.1(2) . .
N11 C61 C62 111.0(2) . .
C66 C61 C62 111.6(2) . .
N11 C61 H61 108.0 . .
C66 C61 H61 108.0 . .
C62 C61 H61 108.0 . .
C65 C64 C63 111.0(2) . .
C65 C64 H64A 109.4 . .
C63 C64 H64A 109.4 . .
C65 C64 H64B 109.4 . .
C63 C64 H64B 109.4 . .
H64A C64 H64B 108.0 . .
C61 C66 C65 109.6(2) . .
C61 C66 H66A 109.8 . .
C65 C66 H66A 109.8 . .
C61 C66 H66B 109.8 . .
C65 C66 H66B 109.8 . .
H66A C66 H66B 108.2 . .
C61 C62 C63 109.9(2) . .
C61 C62 H62A 109.7 . .
C63 C62 H62A 109.7 . .
C61 C62 H62B 109.7 . .
C63 C62 H62B 109.7 . .
H62A C62 H62B 108.2 . .
C64 C65 C66 110.4(2) . .
C64 C65 H65A 109.6 . .
C66 C65 H65A 109.6 . .
C64 C65 H65B 109.6 . .
C66 C65 H65B 109.6 . .
H65A C65 H65B 108.1 . .
C64 C63 C62 112.3(2) . .
C64 C63 H63A 109.1 . .
C62 C63 H63A 109.1 . .
C64 C63 H63B 109.1 . .
C62 C63 H63B 109.1 . .
H63A C63 H63B 107.9 . .
C37 N7 H7A 109.5 . .
C37 N7 H7B 109.5 . .
H7A N7 H7B 109.5 . .
C37 N7 H7C 109.5 . .
H7A N7 H7C 109.5 . .
H7B N7 H7C 109.5 . .
C37 C42 C41 110.6(2) . .
C37 C42 H42A 109.5 . .
C41 C42 H42A 109.5 . .
C37 C42 H42B 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
C40 C39 C38 111.4(2) . .
C40 C39 H39A 109.4 . .
C38 C39 H39A 109.4 . .
C40 C39 H39B 109.4 . .
C38 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C41 C40 C39 109.9(2) . .
C41 C40 H40A 109.7 . .
C39 C40 H40A 109.7 . .
C41 C40 H40B 109.7 . .
C39 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
N7 C37 C42 109.3(2) . .
N7 C37 C38 111.0(2) . .
C42 C37 C38 111.5(2) . .
N7 C37 H37 108.3 . .
C42 C37 H37 108.3 . .
C38 C37 H37 108.3 . .
C40 C41 C42 111.1(2) . .
C40 C41 H41A 109.4 . .
C42 C41 H41A 109.4 . .
C40 C41 H41B 109.4 . .
C42 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C37 C38 C39 110.0(2) . .
C37 C38 H38A 109.7 . .
C39 C38 H38A 109.7 . .
C37 C38 H38B 109.7 . .
C39 C38 H38B 109.7 . .
H38A C38 H38B 108.2 . .
C25 N5 H5A 109.5 . .
C25 N5 H5B 109.5 . .
H5A N5 H5B 109.5 . .
C25 N5 H5C 109.5 . .
H5A N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
N5 C25 C26 110.9(2) . .
N5 C25 C30 110.9(2) . .
C26 C25 C30 111.2(2) . .
N5 C25 H25 107.9 . .
C26 C25 H25 107.9 . .
C30 C25 H25 107.9 . .
C25 C26 C27 109.3(2) . .
C25 C26 H26A 109.8 . .
C27 C26 H26A 109.8 . .
C25 C26 H26B 109.8 . .
C27 C26 H26B 109.8 . .
H26A C26 H26B 108.3 . .
C27 C28 C29 110.7(2) . .
C27 C28 H28A 109.5 . .
C29 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
C28 C27 C26 110.1(2) . .
C28 C27 H27A 109.6 . .
C26 C27 H27A 109.6 . .
C28 C27 H27B 109.6 . .
C26 C27 H27B 109.6 . .
H27A C27 H27B 108.2 . .
C25 C30 C29 109.8(2) . .
C25 C30 H30A 109.7 . .
C29 C30 H30A 109.7 . .
C25 C30 H30B 109.7 . .
C29 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
C28 C29 C30 112.4(2) . .
C28 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
C28 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.9 . .
C67 N12 H12C 109.5 . .
C67 N12 H12D 109.5 . .
H12C N12 H12D 109.5 . .
C67 N12 H12E 109.5 . .
H12C N12 H12E 109.5 . .
H12D N12 H12E 109.5 . .
N12 C67 C68 111.2(2) . .
N12 C67 C72 110.3(2) . .
C68 C67 C72 110.9(2) . .
N12 C67 H67 108.1 . .
C68 C67 H67 108.1 . .
C72 C67 H67 108.1 . .
C70 C71 C72 111.2(2) . .
C70 C71 H71A 109.4 . .
C72 C71 H71A 109.4 . .
C70 C71 H71B 109.4 . .
C72 C71 H71B 109.4 . .
H71A C71 H71B 108.0 . .
C67 C72 C71 110.1(2) . .
C67 C72 H72A 109.6 . .
C71 C72 H72A 109.6 . .
C67 C72 H72B 109.6 . .
C71 C72 H72B 109.6 . .
H72A C72 H72B 108.2 . .
C67 C68 C69 109.6(2) . .
C67 C68 H68A 109.7 . .
C69 C68 H68A 109.7 . .
C67 C68 H68B 109.7 . .
C69 C68 H68B 109.7 . .
H68A C68 H68B 108.2 . .
C69 C70 C71 110.8(2) . .
C69 C70 H70A 109.5 . .
C71 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
C71 C70 H70B 109.5 . .
H70A C70 H70B 108.1 . .
C70 C69 C68 111.5(2) . .
C70 C69 H69A 109.3 . .
C68 C69 H69A 109.3 . .
C70 C69 H69B 109.3 . .
C68 C69 H69B 109.3 . .
H69A C69 H69B 108.0 . .
C1 N1 H1A 109.5 . .
C1 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C1 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C1 C2 C3 109.7(2) . .
C1 C2 H2D 109.7 . .
C3 C2 H2D 109.7 . .
C1 C2 H2E 109.7 . .
C3 C2 H2E 109.7 . .
H2D C2 H2E 108.2 . .
N1 C1 C6 111.5(2) . .
N1 C1 C2 110.3(2) . .
C6 C1 C2 111.9(2) . .
N1 C1 H1 107.6 . .
C6 C1 H1 107.6 . .
C2 C1 H1 107.6 . .
C5 C4 C3 110.6(2) . .
C5 C4 H4D 109.5 . .
C3 C4 H4D 109.5 . .
C5 C4 H4E 109.5 . .
C3 C4 H4E 109.5 . .
H4D C4 H4E 108.1 . .
C4 C5 C6 112.0(2) . .
C4 C5 H5D 109.2 . .
C6 C5 H5D 109.2 . .
C4 C5 H5E 109.2 . .
C6 C5 H5E 109.2 . .
H5D C5 H5E 107.9 . .
C1 C6 C5 109.4(2) . .
C1 C6 H6D 109.8 . .
C5 C6 H6D 109.8 . .
C1 C6 H6E 109.8 . .
C5 C6 H6E 109.8 . .
H6D C6 H6E 108.2 . .
C4 C3 C2 110.5(2) . .
C4 C3 H3D 109.5 . .
C2 C3 H3D 109.5 . .
C4 C3 H3E 109.5 . .
C2 C3 H3E 109.5 . .
H3D C3 H3E 108.1 . .
C49 N9 H9C 109.5 . .
C49 N9 H9D 109.5 . .
H9C N9 H9D 109.5 . .
C49 N9 H9E 109.5 . .
H9C N9 H9E 109.5 . .
H9D N9 H9E 109.5 . .
N9 C49 C54 110.3(2) . .
N9 C49 C50 111.4(2) . .
C54 C49 C50 111.6(2) . .
N9 C49 H49 107.8 . .
C54 C49 H49 107.8 . .
C50 C49 H49 107.8 . .
C49 C54 C53 110.2(2) . .
C49 C54 H54A 109.6 . .
C53 C54 H54A 109.6 . .
C49 C54 H54B 109.6 . .
C53 C54 H54B 109.6 . .
H54A C54 H54B 108.1 . .
C51 C52 C53 111.1(2) . .
C51 C52 H52A 109.4 . .
C53 C52 H52A 109.4 . .
C51 C52 H52B 109.4 . .
C53 C52 H52B 109.4 . .
H52A C52 H52B 108.0 . .
C52 C53 C54 111.3(2) . .
C52 C53 H53A 109.4 . .
C54 C53 H53A 109.4 . .
C52 C53 H53B 109.4 . .
C54 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C49 C50 C51 109.9(2) . .
C49 C50 H50A 109.7 . .
C51 C50 H50A 109.7 . .
C49 C50 H50B 109.7 . .
C51 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
C52 C51 C50 111.2(2) . .
C52 C51 H51A 109.4 . .
C50 C51 H51A 109.4 . .
C52 C51 H51B 109.4 . .
C50 C51 H51B 109.4 . .
H51A C51 H51B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C73 1.272(3) .
O4 C74 1.272(3) .
O3 C74 1.250(3) .
C74 O3 1.250(3) 1
C74 O4 1.272(3) 1
C74 C75 1.532(4) .
O1 C73 1.236(3) .
C73 O2 1.272(3) 1
C73 C75 1.541(4) .
C75 C76 1.544(4) .
C75 C78 1.550(4) .
C78 C77 1.530(4) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C76 C77 1.529(4) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
O6 C79 1.269(3) .
O5 C79 1.250(3) .
O8 C80 1.252(3) .
C79 O5 1.250(3) 1
C79 O6 1.269(3) 1
C79 C81 1.529(4) .
O7 C80 1.257(3) .
C82 C83 1.531(4) .
C82 C81 1.546(4) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C81 C80 1.545(4) .
C81 C84 1.554(4) .
C84 C83 1.526(4) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C80 O7 1.257(3) 1
C83 H83A 0.9700 .
C83 H83B 0.9700 .
O9 C85 1.264(3) .
O12 C86 1.257(3) .
O11 C86 1.254(3) .
O10 C85 1.260(3) .
C85 O9 1.264(3) 1
C85 C87 1.523(4) .
C87 C88 1.542(4) .
C87 C90 1.549(3) .
C87 C86 1.549(4) .
C90 C89 1.545(4) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C88 C89 1.545(4) .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
O16 C92 1.268(3) .
O14 C91 1.250(3) .
O13 C91 1.269(3) .
O15 C92 1.247(3) .
C91 O14 1.250(3) 1
C91 O13 1.269(3) 1
C91 C93 1.532(4) .
C92 C93 1.539(4) .
C93 C94 1.544(4) .
C93 C96 1.556(3) .
C96 C95 1.543(4) .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
C94 C95 1.546(4) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
O23 C104 1.271(3) .
O21 C103 1.249(3) .
O22 C103 1.268(3) .
O24 C104 1.244(3) .
C104 O24 1.244(3) 1
C104 O23 1.271(3) 1
C104 C105 1.538(4) .
C103 O21 1.249(3) 1
C103 O22 1.268(3) 1
C103 C105 1.534(4) .
C105 C106 1.544(4) .
C105 C108 1.552(3) .
C106 C107 1.546(3) .
C106 H10A 0.9700 .
C106 H10B 0.9700 .
C108 C107 1.541(4) .
C108 H10C 0.9700 .
C108 H10D 0.9700 .
C107 H10E 0.9700 .
C107 H10F 0.9700 .
O20 C98 1.266(3) .
O19 C98 1.250(3) .
O17 C97 1.264(3) .
O18 C97 1.246(3) .
C98 O20 1.266(3) 1
C98 C99 1.532(4) .
C99 C100 1.542(4) .
C99 C102 1.548(3) .
C99 C97 1.551(4) .
C100 C101 1.542(4) .
C100 H10G 0.9700 .
C100 H10H 0.9700 .
C102 C101 1.549(4) .
C102 H10I 0.9700 .
C102 H10J 0.9700 .
C101 H10K 0.9700 .
C101 H10L 0.9700 .
N8 C43 1.506(3) .
N8 H8A 0.8900 .
N8 H8B 0.8900 .
N8 H8C 0.8900 .
C46 C47 1.504(4) .
C46 C45 1.525(4) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C44 C43 1.503(4) .
C44 C45 1.523(4) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C43 C48 1.525(4) .
C43 H43 0.9800 .
C48 C47 1.532(4) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
N2 C7 1.498(3) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
C12 C7 1.523(4) .
C12 C11 1.536(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C7 C8 1.510(4) .
C7 H7 0.9800 .
C8 C9 1.524(4) .
C8 H8D 0.9700 .
C8 H8E 0.9700 .
C9 C10 1.523(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 C10 1.502(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C10 H10M 0.9700 .
C10 H10N 0.9700 .
N4 C19 1.487(3) .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N4 H4C 0.8900 .
C19 C24 1.502(4) .
C19 C20 1.515(4) .
C19 H19 0.9800 .
C24 C23 1.537(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C20 C21 1.524(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C22 C21 1.504(4) .
C22 C23 1.523(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
N3 C13 1.486(3) .
N3 H3A 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
C13 C18 1.508(4) .
C13 C14 1.508(4) .
C13 H13 0.9800 .
C14 C15 1.527(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C16 C15 1.499(5) .
C16 C17 1.526(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C18 C17 1.531(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
N10 C55 1.497(3) .
N10 H10O 0.8900 .
N10 H10P 0.8900 .
N10 H10Q 0.8900 .
C60 C55 1.514(4) .
C60 C59 1.530(4) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C55 C56 1.513(4) .
C55 H55 0.9800 .
C57 C58 1.514(4) .
C57 C56 1.526(4) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C58 C59 1.529(4) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
N6 C31 1.492(3) .
N6 H6A 0.8900 .
N6 H6B 0.8900 .
N6 H6C 0.8900 .
C31 C36 1.519(4) .
C31 C32 1.521(4) .
C31 H31 0.9800 .
C32 C33 1.525(4) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C35 C34 1.516(4) .
C35 C36 1.531(4) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C34 C33 1.520(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
N11 C61 1.494(3) .
N11 H11C 0.8900 .
N11 H11D 0.8900 .
N11 H11E 0.8900 .
C61 C66 1.513(4) .
C61 C62 1.514(4) .
C61 H61 0.9800 .
C64 C65 1.512(4) .
C64 C63 1.523(4) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C66 C65 1.526(3) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C62 C63 1.526(4) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
N7 C37 1.491(3) .
N7 H7A 0.8900 .
N7 H7B 0.8900 .
N7 H7C 0.8900 .
C42 C37 1.516(4) .
C42 C41 1.531(4) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C39 C40 1.524(4) .
C39 C38 1.528(4) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.519(4) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C37 C38 1.522(4) .
C37 H37 0.9800 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
N5 C25 1.499(3) .
N5 H5A 0.8900 .
N5 H5B 0.8900 .
N5 H5C 0.8900 .
C25 C26 1.510(4) .
C25 C30 1.519(4) .
C25 H25 0.9800 .
C26 C27 1.526(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C28 C27 1.517(4) .
C28 C29 1.521(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C30 C29 1.527(4) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
N12 C67 1.490(3) .
N12 H12C 0.8900 .
N12 H12D 0.8900 .
N12 H12E 0.8900 .
C67 C68 1.519(4) .
C67 C72 1.525(4) .
C67 H67 0.9800 .
C71 C70 1.522(4) .
C71 C72 1.529(4) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C68 C69 1.531(4) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C70 C69 1.516(4) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
N1 C1 1.497(3) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
C2 C1 1.517(4) .
C2 C3 1.527(4) .
C2 H2D 0.9700 .
C2 H2E 0.9700 .
C1 C6 1.514(4) .
C1 H1 0.9800 .
C4 C5 1.518(4) .
C4 C3 1.527(4) .
C4 H4D 0.9700 .
C4 H4E 0.9700 .
C5 C6 1.525(4) .
C5 H5D 0.9700 .
C5 H5E 0.9700 .
C6 H6D 0.9700 .
C6 H6E 0.9700 .
C3 H3D 0.9700 .
C3 H3E 0.9700 .
N9 C49 1.483(3) .
N9 H9C 0.8900 .
N9 H9D 0.8900 .
N9 H9E 0.8900 .
C49 C54 1.510(4) .
C49 C50 1.516(4) .
C49 H49 0.9800 .
C54 C53 1.529(4) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C52 C51 1.516(4) .
C52 C53 1.518(4) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C50 C51 1.522(4) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
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
N8 H8A O9 0.89 1.97 2.853(3) 171.8 1
N8 H8B O16 0.89 2.01 2.796(3) 146.6 4_575
N8 H8C O7 0.89 1.85 2.714(3) 162.9 1
N2 H2A O2 0.89 1.92 2.803(3) 171.5 2_655
N2 H2B O10 0.89 2.03 2.840(3) 151.2 2_645
N2 H2C O4 0.89 2.01 2.875(3) 164.3 1
N4 H4A O6 0.89 1.93 2.749(3) 151.8 1
N4 H4B O3 0.89 1.92 2.786(3) 163.5 1
N4 H4C O1 0.89 1.95 2.802(3) 158.8 2_655
N3 H3A O10 0.89 1.94 2.785(3) 156.9 2_645
N3 H3B O4 0.89 2.00 2.825(3) 153.5 1
N3 H3C O8 0.89 1.94 2.823(3) 169.0 2_645
N10 H10O O20 0.89 2.08 2.930(3) 159.7 1
N10 H10P O17 0.89 1.90 2.779(3) 169.8 2
N10 H10Q O23 0.89 1.99 2.796(3) 150.0 1
N6 H6A O20 0.89 1.89 2.716(3) 154.6 1
N6 H6B O15 0.89 1.90 2.789(3) 174.0 1_545
N6 H6C O21 0.89 1.87 2.718(3) 158.3 1
N11 H11C O17 0.89 2.12 2.903(3) 145.7 2
N11 H11D O23 0.89 1.82 2.705(3) 170.2 1
N11 H11E O13 0.89 2.06 2.901(3) 156.5 1
N7 H7A O13 0.89 1.93 2.746(3) 151.2 1
N7 H7B O19 0.89 1.96 2.786(3) 154.1 2
N7 H7C O18 0.89 1.88 2.770(3) 176.0 1_565
N5 H5A O7 0.89 2.21 2.933(3) 138.2 4_566
N5 H5B O16 0.89 1.84 2.731(3) 175.3 1_545
N5 H5C O22 0.89 2.03 2.895(3) 162.6 1
N12 H12C O14 0.89 1.88 2.732(3) 159.4 1
N12 H12D O9 0.89 1.99 2.788(3) 149.1 4_576
N12 H12E O24 0.89 1.94 2.817(3) 170.3 1
N1 H1A O12 0.89 1.86 2.744(3) 173.0 1_545
N1 H1B O6 0.89 2.02 2.865(3) 157.0 1
N1 H1C O2 0.89 2.02 2.817(3) 148.0 1
N9 H9C O5 0.89 1.94 2.784(3) 157.8 1
N9 H9D O22 0.89 1.96 2.756(3) 147.5 4_565
N9 H9E O11 0.89 1.89 2.776(3) 174.6 1_545
