#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005394.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_7005394
loop_
_publ_author_name
'Halime, Zakaria'
'Lachkar, Mohammed'
'Toupet, Loïc'
'Coutsolelos, Athanassios G.'
'Boitrel, Bernard'
_publ_section_title
;
 Coordination and structural studies of crowned-porphyrins.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3684
_journal_page_last               3689
_journal_paper_doi               10.1039/b701889d
_journal_year                    2007
_chemical_formula_sum            'C133 H148 N16 O22'
_chemical_formula_weight         2322.67
_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                 101.776(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8938(7)
_cell_length_b                   22.5940(10)
_cell_length_c                   35.296(2)
_cell_measurement_temperature    100(1)
_cell_volume                     11627.5(10)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            80307
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.373
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         11076
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          2.194
_refine_ls_shift/su_mean         0.075
_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          0.3279
_refine_ls_wR_factor_ref         0.3504
_reflns_number_gt                5409
_reflns_number_total             11076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701889d.txt
_cod_data_source_block           1_free-base
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7005394
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O63 O 0.6282(5) 0.5603(3) 0.0492(2) 0.113(2) Uiso 1 1 d . . .
H63 H 0.6659 0.5477 0.0677 0.169 Uiso 1 1 calc R . .
C64 C 0.5452(13) 0.5300(9) 0.0466(6) 0.244(8) Uiso 1 1 d . . .
H64A H 0.5115 0.5444 0.0219 0.293 Uiso 1 1 calc R . .
H64B H 0.5190 0.5514 0.0656 0.293 Uiso 1 1 calc R . .
C65 C 0.5026(7) 0.4720(4) 0.0481(3) 0.107(3) Uiso 1 1 d . . .
H65A H 0.4383 0.4769 0.0474 0.160 Uiso 1 1 calc R . .
H65B H 0.5307 0.4522 0.0716 0.160 Uiso 1 1 calc R . .
H65C H 0.5110 0.4487 0.0263 0.160 Uiso 1 1 calc R . .
C67 C 0.5000 0.5238(8) 0.2500 0.144(6) Uiso 1 2 d S . .
H67A H 0.5022 0.5500 0.2284 0.173 Uiso 0.50 1 calc PR . .
H67B H 0.4978 0.5500 0.2716 0.173 Uiso 0.50 1 calc PR . .
C68 C 0.4003(6) 0.4991(4) 0.2397(3) 0.079(2) Uiso 1 1 d . . .
H68A H 0.4026 0.4696 0.2199 0.095 Uiso 1 1 calc R . .
H68B H 0.3939 0.4769 0.2625 0.095 Uiso 1 1 calc R . .
C69 C 0.3358(12) 0.5194(8) 0.2305(5) 0.211(7) Uiso 1 1 d . . .
H69A H 0.2889 0.4895 0.2258 0.317 Uiso 1 1 calc R . .
H69B H 0.3353 0.5411 0.2071 0.317 Uiso 1 1 calc R . .
H69C H 0.3244 0.5459 0.2502 0.317 Uiso 1 1 calc R . .
O1 O 0.8971(2) 0.36094(17) -0.05460(11) 0.0382(9) Uani 1 1 d . . .
O2 O 0.6413(3) 0.35333(17) -0.01203(11) 0.0456(10) Uani 1 1 d . . .
O3 O 0.5747(2) 0.33088(16) 0.05553(11) 0.0392(10) Uani 1 1 d . . .
O4 O 0.8568(3) 0.3899(2) 0.06397(12) 0.0635(14) Uani 1 1 d D . .
O5 O 0.7754(3) 0.2800(2) 0.12489(13) 0.0571(12) Uani 1 1 d D . .
O6 O 0.5357(2) 0.34665(18) 0.17098(11) 0.0448(10) Uani 1 1 d . A .
O7 O 1.1868(3) 0.01870(17) 0.15690(14) 0.0567(12) Uani 1 1 d . . .
O8 O 0.8543(2) 0.01014(16) 0.13079(12) 0.0455(10) Uani 1 1 d . . .
N1 N 1.0498(3) 0.29236(18) 0.12213(12) 0.0292(10) Uani 1 1 d . . .
N2 N 0.9541(3) 0.28160(17) 0.18512(12) 0.0290(10) Uani 1 1 d . . .
H2 H 0.9766 0.3098 0.1736 0.035 Uiso 1 1 calc R . .
N3 N 0.9505(3) 0.41060(17) 0.18749(12) 0.0279(10) Uani 1 1 d . . .
N4 N 1.0482(3) 0.42209(17) 0.12519(11) 0.0273(10) Uani 1 1 d . . .
H4 H 1.0316 0.3938 0.1385 0.033 Uiso 1 1 calc R . .
N5 N 0.9742(3) 0.39036(19) 0.00512(12) 0.0312(10) Uani 1 1 d . . .
H5 H 0.9658 0.4019 0.0273 0.037 Uiso 1 1 calc R . .
N6 N 0.8230(3) 0.4173(2) -0.01789(13) 0.0392(12) Uani 1 1 d . A .
N7 N 0.5873(3) 0.2756(2) 0.13516(13) 0.0378(12) Uani 1 1 d . A .
N8 N 0.6823(3) 0.31113(18) 0.19018(12) 0.0324(11) Uani 1 1 d . A .
H8 H 0.7269 0.2981 0.1805 0.039 Uiso 1 1 calc R . .
C1 C 1.0813(3) 0.3041(2) 0.08932(15) 0.0285(12) Uani 1 1 d . . .
C2 C 1.0974(4) 0.2504(2) 0.06965(17) 0.0388(14) Uani 1 1 d . . .
H2A H 1.1185 0.2475 0.0467 0.047 Uiso 1 1 calc R . .
C3 C 1.0759(4) 0.2053(2) 0.09106(17) 0.0411(14) Uani 1 1 d . . .
H3A H 1.0796 0.1651 0.0858 0.049 Uiso 1 1 calc R . .
C4 C 1.0456(3) 0.2316(2) 0.12402(16) 0.0325(13) Uani 1 1 d . . .
C5 C 1.0109(3) 0.1981(2) 0.15176(15) 0.0319(13) Uani 1 1 d . . .
C6 C 0.9677(3) 0.2226(2) 0.17943(15) 0.0318(13) Uani 1 1 d . . .
C7 C 0.9231(4) 0.1914(3) 0.20611(17) 0.0406(14) Uani 1 1 d . . .
H7 H 0.9234 0.1507 0.2100 0.049 Uiso 1 1 calc R . .
C8 C 0.8804(4) 0.2326(2) 0.22466(16) 0.0365(14) Uani 1 1 d . . .
H8A H 0.8447 0.2246 0.2428 0.044 Uiso 1 1 calc R . .
C9 C 0.8996(3) 0.2894(2) 0.21161(15) 0.0296(12) Uani 1 1 d . . .
C10 C 0.8679(3) 0.3432(2) 0.22354(15) 0.0296(12) Uani 1 1 d . . .
C11 C 0.8952(3) 0.3994(2) 0.21320(15) 0.0300(12) Uani 1 1 d . . .
C12 C 0.8696(4) 0.4540(2) 0.23007(16) 0.0363(13) Uani 1 1 d . . .
H12 H 0.8329 0.4576 0.2483 0.044 Uiso 1 1 calc R . .
C13 C 0.9090(4) 0.4979(2) 0.21421(16) 0.0398(14) Uani 1 1 d . . .
H13 H 0.9053 0.5382 0.2193 0.048 Uiso 1 1 calc R . .
C14 C 0.9587(3) 0.4705(2) 0.18748(15) 0.0321(13) Uani 1 1 d . . .
C15 C 1.0027(4) 0.5039(2) 0.16254(16) 0.0381(14) Uani 1 1 d . . .
C16 C 1.0430(3) 0.4808(2) 0.13355(15) 0.0313(12) Uani 1 1 d . . .
C17 C 1.0795(4) 0.5124(2) 0.10559(16) 0.0365(13) Uani 1 1 d . . .
H17 H 1.0861 0.5532 0.1045 0.044 Uiso 1 1 calc R . .
C18 C 1.1035(3) 0.4724(2) 0.08037(15) 0.0320(12) Uani 1 1 d . . .
H18 H 1.1284 0.4815 0.0590 0.038 Uiso 1 1 calc R . .
C19 C 1.0839(3) 0.4145(2) 0.09246(14) 0.0283(12) Uani 1 1 d . . .
C20 C 1.0972(3) 0.3611(2) 0.07514(14) 0.0284(12) Uani 1 1 d . . .
C21 C 1.1271(3) 0.3631(2) 0.03702(15) 0.0290(12) Uani 1 1 d . . .
C22 C 1.2176(4) 0.3503(3) 0.03507(17) 0.0441(15) Uani 1 1 d . . .
H22 H 1.2601 0.3425 0.0577 0.053 Uiso 1 1 calc R . .
C23 C 1.2451(4) 0.3490(3) -0.00024(19) 0.0578(19) Uani 1 1 d . . .
H23 H 1.3056 0.3402 -0.0012 0.069 Uiso 1 1 calc R . .
C24 C 1.1829(4) 0.3606(3) -0.03349(19) 0.0559(18) Uani 1 1 d . . .
H24 H 1.2010 0.3590 -0.0572 0.067 Uiso 1 1 calc R . .
C25 C 1.0930(4) 0.3748(3) -0.03236(16) 0.0389(14) Uani 1 1 d . . .
H25 H 1.0517 0.3838 -0.0552 0.047 Uiso 1 1 calc R . .
C26 C 1.0643(3) 0.3757(2) 0.00244(15) 0.0286(12) Uani 1 1 d . . .
C27 C 0.8979(3) 0.3880(2) -0.02451(16) 0.0284(12) Uani 1 1 d . . .
C28 C 0.7362(4) 0.4077(3) -0.04641(17) 0.0472(16) Uani 1 1 d . . .
H28A H 0.7490 0.4104 -0.0722 0.057 Uiso 1 1 calc R . .
H28B H 0.6940 0.4394 -0.0437 0.057 Uiso 1 1 calc R . .
C29 C 0.6902(4) 0.3501(3) -0.04271(17) 0.0471(16) Uani 1 1 d . . .
H29A H 0.6482 0.3409 -0.0668 0.057 Uiso 1 1 calc R . .
H29B H 0.7357 0.3189 -0.0375 0.057 Uiso 1 1 calc R . .
C30 C 0.6103(4) 0.2953(3) -0.00286(18) 0.0430(15) Uani 1 1 d . . .
H30A H 0.6613 0.2730 0.0119 0.052 Uiso 1 1 calc R . .
H30B H 0.5863 0.2738 -0.0266 0.052 Uiso 1 1 calc R . .
C31 C 0.5382(4) 0.3018(3) 0.01982(17) 0.0439(15) Uani 1 1 d . . .
H31A H 0.4878 0.3247 0.0052 0.053 Uiso 1 1 calc R . .
H31B H 0.5150 0.2631 0.0249 0.053 Uiso 1 1 calc R . .
C32 C 0.5084(4) 0.3365(3) 0.07983(18) 0.0467(16) Uani 1 1 d . . .
H32A H 0.4482 0.3428 0.0637 0.056 Uiso 1 1 calc R . .
H32B H 0.5233 0.3710 0.0963 0.056 Uiso 1 1 calc R . .
C33 C 0.5055(4) 0.2825(3) 0.10491(17) 0.0550(18) Uani 1 1 d . . .
H33A H 0.4524 0.2853 0.1168 0.066 Uiso 1 1 calc R . .
H33B H 0.4981 0.2475 0.0887 0.066 Uiso 1 1 calc R . .
C34 C 0.8244(5) 0.4603(3) 0.01325(19) 0.0589(19) Uani 1 1 d . . .
H34A H 0.7845 0.4931 0.0034 0.071 Uiso 1 1 calc R A .
H34B H 0.8862 0.4758 0.0212 0.071 Uiso 1 1 calc R . .
C35 C 0.7946(5) 0.4351(4) 0.0479(2) 0.083(3) Uani 1 1 d . A .
H35A H 0.7937 0.4659 0.0669 0.100 Uiso 1 1 calc R . .
H35B H 0.7332 0.4189 0.0404 0.100 Uiso 1 1 calc R . .
C36A C 0.8301(9) 0.3279(5) 0.0766(4) 0.037(4) Uani 0.522(11) 1 d PD A 1
H36A H 0.7872 0.3095 0.0555 0.045 Uiso 0.522(11) 1 calc PR A 1
H36B H 0.8844 0.3031 0.0826 0.045 Uiso 0.522(11) 1 calc PR A 1
C36B C 0.7880(8) 0.3324(5) 0.1110(4) 0.028(3) Uani 0.478(11) 1 d PD A 1
H36C H 0.8273 0.3557 0.1307 0.034 Uiso 0.478(11) 1 calc PR A 1
H36D H 0.7295 0.3526 0.1039 0.034 Uiso 0.478(11) 1 calc PR A 1
C37A C 0.8131(11) 0.3089(8) 0.0912(6) 0.054(5) Uani 0.522(11) 1 d P A 2
H37A H 0.8747 0.2945 0.0917 0.065 Uiso 0.522(11) 1 calc PR A 2
H37B H 0.7748 0.2974 0.0666 0.065 Uiso 0.522(11) 1 calc PR A 2
C37B C 0.8148(9) 0.3752(7) 0.0943(4) 0.053(4) Uani 0.478(11) 1 d P A 2
H37C H 0.7535 0.3915 0.0907 0.063 Uiso 0.478(11) 1 calc PR A 2
H37D H 0.8507 0.3883 0.1190 0.063 Uiso 0.478(11) 1 calc PR A 2
C38 C 0.7167(4) 0.2346(2) 0.10910(17) 0.0394(14) Uani 1 1 d . A .
H38A H 0.7516 0.1986 0.1078 0.047 Uiso 1 1 calc R . .
H38B H 0.6858 0.2450 0.0830 0.047 Uiso 1 1 calc R . .
C39 C 0.6470(4) 0.2242(2) 0.13378(18) 0.0454(16) Uani 1 1 d . . .
H39A H 0.6093 0.1905 0.1237 0.054 Uiso 1 1 calc R A .
H39B H 0.6787 0.2146 0.1599 0.054 Uiso 1 1 calc R . .
C40 C 0.5982(3) 0.3132(2) 0.16624(16) 0.0333(13) Uani 1 1 d . . .
C41 C 0.7030(3) 0.3285(2) 0.22945(16) 0.0317(13) Uani 1 1 d . . .
C42 C 0.6370(3) 0.3308(2) 0.25200(16) 0.0354(14) Uani 1 1 d . A .
H42 H 0.5762 0.3227 0.2407 0.042 Uiso 1 1 calc R . .
C43 C 0.6592(4) 0.3447(3) 0.29023(18) 0.0440(15) Uani 1 1 d . . .
H43 H 0.6135 0.3466 0.3046 0.053 Uiso 1 1 calc R A .
C44 C 0.7482(4) 0.3558(3) 0.30772(18) 0.0498(17) Uani 1 1 d . A .
H44 H 0.7629 0.3649 0.3339 0.060 Uiso 1 1 calc R . .
C45 C 0.8158(4) 0.3534(3) 0.28650(16) 0.0380(14) Uani 1 1 d . . .
H45 H 0.8764 0.3604 0.2986 0.046 Uiso 1 1 calc R A .
C46 C 0.7952(3) 0.3406(2) 0.24730(16) 0.0331(13) Uani 1 1 d . A .
C47 C 1.0140(4) 0.1325(2) 0.14892(15) 0.0323(13) Uani 1 1 d . . .
C48 C 1.0978(4) 0.1036(2) 0.15400(18) 0.0433(15) Uani 1 1 d . . .
H48 H 1.1522 0.1252 0.1589 0.052 Uiso 1 1 calc R . .
C49 C 1.1000(4) 0.0427(2) 0.15170(18) 0.0438(15) Uani 1 1 d . . .
C50 C 1.0203(4) 0.0088(2) 0.14425(17) 0.0397(14) Uani 1 1 d . . .
H50 H 1.0230 -0.0323 0.1429 0.048 Uiso 1 1 calc R . .
C51 C 0.9362(4) 0.0382(2) 0.13895(16) 0.0361(13) Uani 1 1 d . . .
C52 C 0.9328(4) 0.0996(2) 0.14121(16) 0.0363(13) Uani 1 1 d . . .
H52 H 0.8765 0.1188 0.1376 0.044 Uiso 1 1 calc R . .
C53 C 1.1939(4) -0.0435(3) 0.1526(2) 0.067(2) Uani 1 1 d . . .
H53A H 1.2574 -0.0545 0.1567 0.101 Uiso 1 1 calc R . .
H53B H 1.1635 -0.0548 0.1270 0.101 Uiso 1 1 calc R . .
H53C H 1.1655 -0.0632 0.1712 0.101 Uiso 1 1 calc R . .
C54 C 0.8538(4) -0.0518(2) 0.1232(2) 0.0587(19) Uani 1 1 d . . .
H54A H 0.7918 -0.0661 0.1181 0.088 Uiso 1 1 calc R . .
H54B H 0.8887 -0.0720 0.1454 0.088 Uiso 1 1 calc R . .
H54C H 0.8806 -0.0591 0.1012 0.088 Uiso 1 1 calc R . .
C55 C 0.9957(5) 0.5692(3) 0.1666(2) 0.058(2) Uani 1 1 d . . .
C56 C 0.9194(6) 0.5997(3) 0.1484(2) 0.080(3) Uani 1 1 d . . .
H56A H 0.8773 0.5792 0.1300 0.096 Uiso 1 1 calc R . .
C57 C 0.8994(6) 0.6576(3) 0.1549(3) 0.078(3) Uani 1 1 d . . .
C58 C 0.9565(7) 0.6858(4) 0.1792(2) 0.089(4) Uani 1 1 d . . .
H58 H 0.9432 0.7251 0.1835 0.107 Uiso 1 1 calc R . .
C59 C 1.0408(7) 0.6623(4) 0.2010(2) 0.075(3) Uani 1 1 d . . .
C60 C 1.0658(7) 0.5966(3) 0.1945(2) 0.086(3) Uani 1 1 d . . .
H60A H 1.1192 0.5779 0.2071 0.103 Uiso 1 1 calc R . .
C61 C 0.7907(6) 0.7361(4) 0.1472(3) 0.095(3) Uani 1 1 d . . .
H61A H 0.7339 0.7478 0.1308 0.114 Uiso 1 1 calc R . .
H61B H 0.8366 0.7656 0.1463 0.114 Uiso 1 1 calc R . .
H61C H 0.7820 0.7321 0.1733 0.114 Uiso 1 1 calc R . .
C62 C 1.1792(4) 0.6651(3) 0.24787(18) 0.0416(15) Uani 1 1 d . . .
H62A H 1.2125 0.6944 0.2649 0.050 Uiso 1 1 calc R . .
H62B H 1.2167 0.6510 0.2307 0.050 Uiso 1 1 calc R . .
H62C H 1.1634 0.6327 0.2628 0.050 Uiso 1 1 calc R . .
O9 O 0.8180(3) 0.6838(2) 0.13497(17) 0.0795(16) Uani 1 1 d . . .
O10 O 1.0949(5) 0.6918(2) 0.22515(18) 0.0929(19) 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
C64 O63 H63 109.1 . . ?
O63 C64 C65 145.1(16) . . ?
O63 C64 H64A 101.5 . . ?
C65 C64 H64A 101.5 . . ?
O63 C64 H64B 99.5 . . ?
C65 C64 H64B 99.6 . . ?
H64A C64 H64B 104.7 . . ?
C64 C65 H65A 111.5 . . ?
C64 C65 H65B 109.3 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 107.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C67 C68 138.0(14) 2_655 . ?
C68 C67 H67A 102.5 2_655 . ?
C68 C67 H67A 102.7 . . ?
C68 C67 H67B 102.7 2_655 . ?
C68 C67 H67B 102.5 . . ?
H67A C67 H67B 105.0 . . ?
C69 C68 C67 133.0(15) . . ?
C69 C68 H68A 104.3 . . ?
C67 C68 H68A 103.8 . . ?
C69 C68 H68B 103.9 . . ?
C67 C68 H68B 103.9 . . ?
H68A C68 H68B 105.4 . . ?
C68 C69 H69A 109.1 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.8 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C29 O2 C30 111.1(4) . . ?
C31 O3 C32 112.6(4) . . ?
C35 O4 C37B 96.9(7) . . ?
C35 O4 C36A 125.6(7) . . ?
C37B O4 C36A 51.5(8) . . ?
C36B O5 C38 130.1(7) . . ?
C36B O5 C37A 40.0(8) . . ?
C38 O5 C37A 107.4(8) . . ?
C49 O7 C53 117.6(5) . . ?
C51 O8 C54 118.0(4) . . ?
C1 N1 C4 105.2(4) . . ?
C9 N2 C6 110.6(4) . . ?
C9 N2 H2 124.7 . . ?
C6 N2 H2 124.7 . . ?
C11 N3 C14 104.5(4) . . ?
C16 N4 C19 110.5(4) . . ?
C16 N4 H4 124.7 . . ?
C19 N4 H4 124.7 . . ?
C27 N5 C26 126.2(4) . . ?
C27 N5 H5 116.9 . . ?
C26 N5 H5 116.9 . . ?
C27 N6 C28 116.4(5) . . ?
C27 N6 C34 124.6(5) . . ?
C28 N6 C34 118.9(5) . . ?
C40 N7 C33 117.8(5) . . ?
C40 N7 C39 122.9(5) . . ?
C33 N7 C39 118.8(5) . . ?
C40 N8 C41 126.1(4) . . ?
C40 N8 H8 116.9 . . ?
C41 N8 H8 117.0 . . ?
N1 C1 C20 126.1(4) . . ?
N1 C1 C2 111.4(4) . . ?
C20 C1 C2 122.5(5) . . ?
C3 C2 C1 106.6(5) . . ?
C3 C2 H2A 126.7 . . ?
C1 C2 H2A 126.7 . . ?
C2 C3 C4 106.7(5) . . ?
C2 C3 H3A 126.7 . . ?
C4 C3 H3A 126.6 . . ?
N1 C4 C5 126.4(5) . . ?
N1 C4 C3 110.1(4) . . ?
C5 C4 C3 123.3(5) . . ?
C6 C5 C4 124.0(5) . . ?
C6 C5 C47 118.1(4) . . ?
C4 C5 C47 117.7(4) . . ?
N2 C6 C5 126.6(5) . . ?
N2 C6 C7 106.2(4) . . ?
C5 C6 C7 127.1(5) . . ?
C8 C7 C6 107.5(5) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 108.5(5) . . ?
C7 C8 H8A 125.7 . . ?
C9 C8 H8A 125.7 . . ?
N2 C9 C10 127.0(4) . . ?
N2 C9 C8 107.0(4) . . ?
C10 C9 C8 126.0(5) . . ?
C11 C10 C9 125.0(4) . . ?
C11 C10 C46 117.5(4) . . ?
C9 C10 C46 117.5(4) . . ?
N3 C11 C10 125.8(4) . . ?
N3 C11 C12 111.0(4) . . ?
C10 C11 C12 123.1(4) . . ?
C13 C12 C11 106.5(5) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C12 C13 C14 106.4(5) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
N3 C14 C15 125.7(5) . . ?
N3 C14 C13 111.5(4) . . ?
C15 C14 C13 122.6(5) . . ?
C16 C15 C14 125.6(5) . . ?
C16 C15 C55 119.5(5) . . ?
C14 C15 C55 114.7(4) . . ?
N4 C16 C15 125.2(5) . . ?
N4 C16 C17 107.0(4) . . ?
C15 C16 C17 127.7(5) . . ?
C18 C17 C16 108.2(5) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
C17 C18 C19 108.3(4) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
N4 C19 C20 126.4(4) . . ?
N4 C19 C18 106.0(4) . . ?
C20 C19 C18 127.7(5) . . ?
C19 C20 C1 125.9(4) . . ?
C19 C20 C21 117.6(4) . . ?
C1 C20 C21 116.5(4) . . ?
C22 C21 C26 118.5(5) . . ?
C22 C21 C20 120.3(5) . . ?
C26 C21 C20 121.1(4) . . ?
C21 C22 C23 120.9(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 120.4(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.8(5) . . ?
C25 C26 N5 122.5(5) . . ?
C21 C26 N5 117.7(4) . . ?
O1 C27 N6 122.0(5) . . ?
O1 C27 N5 122.6(4) . . ?
N6 C27 N5 115.3(5) . . ?
N6 C28 C29 114.9(5) . . ?
N6 C28 H28A 108.5 . . ?
C29 C28 H28A 108.5 . . ?
N6 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.5 . . ?
O2 C29 C28 109.7(5) . . ?
O2 C29 H29A 109.7 . . ?
C28 C29 H29A 109.8 . . ?
O2 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O2 C30 C31 109.4(5) . . ?
O2 C30 H30A 109.8 . . ?
C31 C30 H30A 109.7 . . ?
O2 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O3 C31 C30 109.8(5) . . ?
O3 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
O3 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O3 C32 C33 112.5(5) . . ?
O3 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
O3 C32 H32B 109.1 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N7 C33 C32 113.3(5) . . ?
N7 C33 H33A 108.9 . . ?
C32 C33 H33A 109.0 . . ?
N7 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
N6 C34 C35 113.6(6) . . ?
N6 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
N6 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
O4 C35 C34 108.8(5) . . ?
O4 C35 H35A 109.9 . . ?
C34 C35 H35A 110.0 . . ?
O4 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C36B C36A O4 110.6(9) . . ?
C36B C36A H36A 109.6 . . ?
O4 C36A H36A 109.5 . . ?
C36B C36A H36B 109.6 . . ?
O4 C36A H36B 109.5 . . ?
H36A C36A H36B 108.1 . . ?
O5 C36B C36A 111.3(11) . . ?
O5 C36B H36C 109.4 . . ?
C36A C36B H36C 109.4 . . ?
O5 C36B H36D 109.4 . . ?
C36A C36B H36D 109.4 . . ?
H36C C36B H36D 108.0 . . ?
C37B C37A O5 111.4(15) . . ?
C37B C37A H37A 109.4 . . ?
O5 C37A H37A 109.4 . . ?
C37B C37A H37B 109.3 . . ?
O5 C37A H37B 109.3 . . ?
H37A C37A H37B 108.0 . . ?
O4 C37B C37A 100.6(12) . . ?
O4 C37B H37C 111.6 . . ?
C37A C37B H37C 111.7 . . ?
O4 C37B H37D 111.7 . . ?
C37A C37B H37D 111.6 . . ?
H37C C37B H37D 109.5 . . ?
O5 C38 C39 109.6(4) . . ?
O5 C38 H38A 109.8 . . ?
C39 C38 H38A 109.7 . . ?
O5 C38 H38B 109.7 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.2 . . ?
N7 C39 C38 113.0(5) . . ?
N7 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
N7 C39 H39B 109.0 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
O6 C40 N7 121.2(5) . . ?
O6 C40 N8 124.0(5) . . ?
N7 C40 N8 114.8(5) . . ?
C46 C41 N8 119.3(4) . . ?
C46 C41 C42 118.3(5) . . ?
N8 C41 C42 122.3(5) . . ?
C43 C42 C41 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 120.6(5) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 119.9(6) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 121.0(5) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 118.8(4) . . ?
C45 C46 C10 120.8(5) . . ?
C41 C46 C10 120.2(5) . . ?
C48 C47 C52 119.7(5) . . ?
C48 C47 C5 120.0(5) . . ?
C52 C47 C5 120.3(5) . . ?
C49 C48 C47 119.5(5) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 O7 114.6(5) . . ?
C48 C49 C50 122.2(5) . . ?
O7 C49 C50 123.2(5) . . ?
C51 C50 C49 118.0(5) . . ?
C51 C50 H50 121.0 . . ?
C49 C50 H50 121.0 . . ?
O8 C51 C52 115.9(5) . . ?
O8 C51 C50 123.4(5) . . ?
C52 C51 C50 120.6(5) . . ?
C51 C52 C47 120.1(5) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.4 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 121.7(7) . . ?
C60 C55 C15 116.2(7) . . ?
C56 C55 C15 121.4(7) . . ?
C57 C56 C55 126.2(9) . . ?
C57 C56 H56A 117.0 . . ?
C55 C56 H56A 116.9 . . ?
C58 C57 C56 117.2(10) . . ?
C58 C57 O9 121.8(8) . . ?
C56 C57 O9 121.0(8) . . ?
C57 C58 C59 125.3(10) . . ?
C57 C58 H58 117.3 . . ?
C59 C58 H58 117.4 . . ?
O10 C59 C58 122.9(9) . . ?
O10 C59 C60 118.2(9) . . ?
C58 C59 C60 118.9(7) . . ?
C55 C60 C59 110.7(8) . . ?
C55 C60 H60A 124.7 . . ?
C59 C60 H60A 124.7 . . ?
O9 C61 H61A 109.4 . . ?
O9 C61 H61B 109.4 . . ?
H61A C61 H61B 109.5 . . ?
O9 C61 H61C 109.6 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O10 C62 H62A 109.5 . . ?
O10 C62 H62B 109.4 . . ?
H62A C62 H62B 109.5 . . ?
O10 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 O9 C57 119.7(7) . . ?
C59 O10 C62 121.0(7) . . ?
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
O63 C64 1.401(18) . ?
O63 H63 0.8200 . ?
C64 C65 1.462(19) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C67 C68 1.559(10) 2_655 ?
C67 C68 1.559(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.054(16) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
O1 C27 1.223(6) . ?
O2 C29 1.425(6) . ?
O2 C30 1.450(7) . ?
O3 C31 1.427(7) . ?
O3 C32 1.439(6) . ?
O4 C35 1.418(9) . ?
O4 C37B 1.387(12) . ?
O4 C36A 1.546(11) . ?
O5 C36B 1.309(10) . ?
O5 C38 1.390(6) . ?
O5 C37A 1.559(19) . ?
O6 C40 1.237(6) . ?
O7 C49 1.381(6) . ?
O7 C53 1.419(7) . ?
O8 C51 1.352(6) . ?
O8 C54 1.424(7) . ?
N1 C1 1.362(6) . ?
N1 C4 1.377(6) . ?
N2 C9 1.368(6) . ?
N2 C6 1.368(6) . ?
N2 H2 0.8600 . ?
N3 C11 1.368(6) . ?
N3 C14 1.360(6) . ?
N4 C16 1.366(6) . ?
N4 C19 1.377(6) . ?
N4 H4 0.8600 . ?
N5 C27 1.379(7) . ?
N5 C26 1.404(6) . ?
N5 H5 0.8600 . ?
N6 C27 1.358(6) . ?
N6 C28 1.484(7) . ?
N6 C34 1.464(7) . ?
N7 C40 1.370(7) . ?
N7 C33 1.455(7) . ?
N7 C39 1.470(7) . ?
N8 C40 1.361(7) . ?
N8 C41 1.413(7) . ?
N8 H8 0.8600 . ?
C1 C20 1.418(7) . ?
C1 C2 1.443(7) . ?
C2 C3 1.346(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.457(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.417(7) . ?
C5 C6 1.390(7) . ?
C5 C47 1.487(7) . ?
C6 C7 1.442(7) . ?
C7 C8 1.368(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.399(7) . ?
C10 C11 1.405(7) . ?
C10 C46 1.499(7) . ?
C11 C12 1.455(7) . ?
C12 C13 1.332(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.452(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.417(7) . ?
C15 C16 1.390(7) . ?
C15 C55 1.488(8) . ?
C16 C17 1.413(7) . ?
C17 C18 1.365(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.425(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(7) . ?
C20 C21 1.502(7) . ?
C21 C22 1.394(7) . ?
C21 C26 1.407(7) . ?
C22 C23 1.390(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(7) . ?
C25 H25 0.9300 . ?
C28 C29 1.488(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.471(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.513(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.497(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36A C36B 1.479(18) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C37A C37B 1.50(2) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38 C39 1.503(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C41 C46 1.416(7) . ?
C41 C42 1.387(7) . ?
C42 C43 1.359(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(8) . ?
C45 H45 0.9300 . ?
C47 C48 1.387(7) . ?
C47 C52 1.398(7) . ?
C48 C49 1.379(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.393(8) . ?
C50 C51 1.396(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.392(7) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C60 1.423(11) . ?
C55 C56 1.370(10) . ?
C56 C57 1.372(9) . ?
C56 H56A 0.9300 . ?
C57 C58 1.253(11) . ?
C57 O9 1.402(10) . ?
C58 C59 1.433(13) . ?
C58 H58 0.9300 . ?
C59 O10 1.242(9) . ?
C59 C60 1.558(11) . ?
C60 H60A 0.9300 . ?
C61 O9 1.349(8) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 O10 1.474(8) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C68 C67 C68 C69 -173.5(18) 2_655 . . . ?
C4 N1 C1 C20 -179.9(5) . . . . ?
C4 N1 C1 C2 0.2(6) . . . . ?
N1 C1 C2 C3 -0.4(6) . . . . ?
C20 C1 C2 C3 179.7(5) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C1 N1 C4 C5 -175.4(5) . . . . ?
C1 N1 C4 C3 0.0(6) . . . . ?
C2 C3 C4 N1 -0.3(6) . . . . ?
C2 C3 C4 C5 175.3(5) . . . . ?
N1 C4 C5 C6 6.2(9) . . . . ?
C3 C4 C5 C6 -168.7(5) . . . . ?
N1 C4 C5 C47 -179.1(5) . . . . ?
C3 C4 C5 C47 6.0(8) . . . . ?
C9 N2 C6 C5 172.6(5) . . . . ?
C9 N2 C6 C7 -3.7(6) . . . . ?
C4 C5 C6 N2 -1.9(9) . . . . ?
C47 C5 C6 N2 -176.6(5) . . . . ?
C4 C5 C6 C7 173.7(5) . . . . ?
C47 C5 C6 C7 -1.0(8) . . . . ?
N2 C6 C7 C8 3.7(6) . . . . ?
C5 C6 C7 C8 -172.6(5) . . . . ?
C6 C7 C8 C9 -2.3(6) . . . . ?
C6 N2 C9 C10 -177.1(5) . . . . ?
C6 N2 C9 C8 2.4(6) . . . . ?
C7 C8 C9 N2 0.1(6) . . . . ?
C7 C8 C9 C10 179.6(5) . . . . ?
N2 C9 C10 C11 -7.4(9) . . . . ?
C8 C9 C10 C11 173.2(5) . . . . ?
N2 C9 C10 C46 168.9(5) . . . . ?
C8 C9 C10 C46 -10.5(8) . . . . ?
C14 N3 C11 C10 -179.0(5) . . . . ?
C14 N3 C11 C12 -0.9(6) . . . . ?
C9 C10 C11 N3 6.0(9) . . . . ?
C46 C10 C11 N3 -170.4(5) . . . . ?
C9 C10 C11 C12 -172.0(5) . . . . ?
C46 C10 C11 C12 11.7(8) . . . . ?
N3 C11 C12 C13 0.5(6) . . . . ?
C10 C11 C12 C13 178.7(5) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C11 N3 C14 C15 -173.7(5) . . . . ?
C11 N3 C14 C13 1.0(6) . . . . ?
C12 C13 C14 N3 -0.7(7) . . . . ?
C12 C13 C14 C15 174.1(5) . . . . ?
N3 C14 C15 C16 1.3(9) . . . . ?
C13 C14 C15 C16 -172.8(5) . . . . ?
N3 C14 C15 C55 175.5(6) . . . . ?
C13 C14 C15 C55 1.4(9) . . . . ?
C19 N4 C16 C15 173.9(5) . . . . ?
C19 N4 C16 C17 -1.8(6) . . . . ?
C14 C15 C16 N4 -1.6(9) . . . . ?
C55 C15 C16 N4 -175.5(6) . . . . ?
C14 C15 C16 C17 173.2(6) . . . . ?
C55 C15 C16 C17 -0.7(9) . . . . ?
N4 C16 C17 C18 1.7(6) . . . . ?
C15 C16 C17 C18 -173.8(5) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C16 N4 C19 C20 -178.6(5) . . . . ?
C16 N4 C19 C18 1.2(5) . . . . ?
C17 C18 C19 N4 -0.1(6) . . . . ?
C17 C18 C19 C20 179.7(5) . . . . ?
N4 C19 C20 C1 -3.9(8) . . . . ?
C18 C19 C20 C1 176.3(5) . . . . ?
N4 C19 C20 C21 173.2(5) . . . . ?
C18 C19 C20 C21 -6.6(8) . . . . ?
N1 C1 C20 C19 0.5(8) . . . . ?
C2 C1 C20 C19 -179.6(5) . . . . ?
N1 C1 C20 C21 -176.6(5) . . . . ?
C2 C1 C20 C21 3.2(7) . . . . ?
C19 C20 C21 C22 104.8(6) . . . . ?
C1 C20 C21 C22 -77.8(6) . . . . ?
C19 C20 C21 C26 -77.6(6) . . . . ?
C1 C20 C21 C26 99.8(6) . . . . ?
C26 C21 C22 C23 -1.0(9) . . . . ?
C20 C21 C22 C23 176.6(6) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C22 C23 C24 C25 1.3(11) . . . . ?
C23 C24 C25 C26 -1.9(10) . . . . ?
C24 C25 C26 C21 1.1(8) . . . . ?
C24 C25 C26 N5 179.4(5) . . . . ?
C22 C21 C26 C25 0.4(7) . . . . ?
C20 C21 C26 C25 -177.3(5) . . . . ?
C22 C21 C26 N5 -178.0(5) . . . . ?
C20 C21 C26 N5 4.4(7) . . . . ?
C27 N5 C26 C25 21.0(8) . . . . ?
C27 N5 C26 C21 -160.7(5) . . . . ?
C28 N6 C27 O1 8.8(7) . . . . ?
C34 N6 C27 O1 -166.4(5) . . . . ?
C28 N6 C27 N5 -170.7(4) . . . . ?
C34 N6 C27 N5 14.1(8) . . . . ?
C26 N5 C27 O1 15.9(8) . . . . ?
C26 N5 C27 N6 -164.7(5) . . . . ?
C27 N6 C28 C29 76.4(6) . . . . ?
C34 N6 C28 C29 -108.1(6) . . . . ?
C30 O2 C29 C28 -169.2(5) . . . . ?
N6 C28 C29 O2 79.5(6) . . . . ?
C29 O2 C30 C31 -163.0(5) . . . . ?
C32 O3 C31 C30 -177.6(5) . . . . ?
O2 C30 C31 O3 -62.3(6) . . . . ?
C31 O3 C32 C33 86.5(6) . . . . ?
C40 N7 C33 C32 73.8(6) . . . . ?
C39 N7 C33 C32 -114.8(6) . . . . ?
O3 C32 C33 N7 69.5(7) . . . . ?
C27 N6 C34 C35 -99.1(7) . . . . ?
C28 N6 C34 C35 85.9(7) . . . . ?
C37B O4 C35 C34 179.7(9) . . . . ?
C36A O4 C35 C34 -133.5(9) . . . . ?
N6 C34 C35 O4 62.7(8) . . . . ?
C35 O4 C36A C36B -68.5(13) . . . . ?
C37B O4 C36A C36B -0.9(10) . . . . ?
C38 O5 C36B C36A -67.3(12) . . . . ?
C37A O5 C36B C36A -0.6(13) . . . . ?
O4 C36A C36B O5 -172.1(8) . . . . ?
C36B O5 C37A C37B 5.2(10) . . . . ?
C38 O5 C37A C37B 137.7(10) . . . . ?
C35 O4 C37B C37A 133.1(10) . . . . ?
C36A O4 C37B C37A 2.3(11) . . . . ?
O5 C37A C37B O4 175.3(9) . . . . ?
C36B O5 C38 C39 -115.5(10) . . . . ?
C37A O5 C38 C39 -153.7(8) . . . . ?
C40 N7 C39 C38 -103.0(6) . . . . ?
C33 N7 C39 C38 86.1(6) . . . . ?
O5 C38 C39 N7 63.1(7) . . . . ?
C33 N7 C40 O6 9.0(7) . . . . ?
C39 N7 C40 O6 -162.1(5) . . . . ?
C33 N7 C40 N8 -169.7(4) . . . . ?
C39 N7 C40 N8 19.3(7) . . . . ?
C41 N8 C40 O6 24.0(8) . . . . ?
C41 N8 C40 N7 -157.3(5) . . . . ?
C40 N8 C41 C46 -161.3(5) . . . . ?
C40 N8 C41 C42 22.5(8) . . . . ?
C46 C41 C42 C43 0.4(8) . . . . ?
N8 C41 C42 C43 176.6(5) . . . . ?
C41 C42 C43 C44 -1.1(9) . . . . ?
C42 C43 C44 C45 0.5(10) . . . . ?
C43 C44 C45 C46 0.9(9) . . . . ?
C44 C45 C46 C41 -1.6(9) . . . . ?
C44 C45 C46 C10 174.7(5) . . . . ?
N8 C41 C46 C45 -175.4(5) . . . . ?
C42 C41 C46 C45 1.0(8) . . . . ?
N8 C41 C46 C10 8.3(7) . . . . ?
C42 C41 C46 C10 -175.3(5) . . . . ?
C11 C10 C46 C45 -76.2(7) . . . . ?
C9 C10 C46 C45 107.2(6) . . . . ?
C11 C10 C46 C41 100.1(6) . . . . ?
C9 C10 C46 C41 -76.5(7) . . . . ?
C6 C5 C47 C48 -121.1(6) . . . . ?
C4 C5 C47 C48 63.8(7) . . . . ?
C6 C5 C47 C52 58.8(7) . . . . ?
C4 C5 C47 C52 -116.3(6) . . . . ?
C52 C47 C48 C49 -0.6(9) . . . . ?
C5 C47 C48 C49 179.3(5) . . . . ?
C47 C48 C49 O7 179.5(5) . . . . ?
C47 C48 C49 C50 0.2(9) . . . . ?
C53 O7 C49 C48 -176.3(6) . . . . ?
C53 O7 C49 C50 3.0(9) . . . . ?
C48 C49 C50 C51 0.2(9) . . . . ?
O7 C49 C50 C51 -179.1(5) . . . . ?
C54 O8 C51 C52 172.1(5) . . . . ?
C54 O8 C51 C50 -6.8(8) . . . . ?
C49 C50 C51 O8 178.6(5) . . . . ?
C49 C50 C51 C52 -0.2(8) . . . . ?
O8 C51 C52 C47 -179.0(5) . . . . ?
C50 C51 C52 C47 -0.1(8) . . . . ?
C48 C47 C52 C51 0.5(8) . . . . ?
C5 C47 C52 C51 -179.4(5) . . . . ?
C16 C15 C55 C60 -96.6(7) . . . . ?
C14 C15 C55 C60 88.9(7) . . . . ?
C16 C15 C55 C56 92.3(7) . . . . ?
C14 C15 C55 C56 -82.3(7) . . . . ?
C60 C55 C56 C57 -1.7(11) . . . . ?
C15 C55 C56 C57 169.0(6) . . . . ?
C55 C56 C57 C58 1.0(11) . . . . ?
C55 C56 C57 O9 -178.7(6) . . . . ?
C56 C57 C58 C59 -0.3(11) . . . . ?
O9 C57 C58 C59 179.5(6) . . . . ?
C57 C58 C59 O10 -179.3(7) . . . . ?
C57 C58 C59 C60 0.2(10) . . . . ?
C56 C55 C60 C59 1.4(8) . . . . ?
C15 C55 C60 C59 -169.7(5) . . . . ?
O10 C59 C60 C55 178.8(6) . . . . ?
C58 C59 C60 C55 -0.7(8) . . . . ?
C58 C57 O9 C61 -13.4(11) . . . . ?
C56 C57 O9 C61 166.3(7) . . . . ?
C58 C59 O10 C62 177.8(6) . . . . ?
C60 C59 O10 C62 -1.7(9) . . . . ?
