#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:03:18 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303359 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576278.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_1576278
loop_
_publ_author_name
'Kamin, Ashlyn A.'
'Schuster, Nathaniel J.'
'Xie, Haomiao'
'Le, Phuong H.'
'Snook, Kathleen M.'
'Krajewski, Sebastian'
'Kaminsky, Werner'
'Farha, Omar K.'
'Jasti, Ramesh'
'Xiao, Dianne J.'
_publ_section_title
;
 Permanently porous cycloparaphenylene nanohoops via supramolecular
 engineering.
;
_journal_name_full               'Chemical science'
_journal_paper_doi               10.1039/d5sc07685d
_journal_year                    2025
_chemical_formula_moiety         'C80 H64 O8, 6(C5 H9 N O)'
_chemical_formula_sum            'C110 H118 N6 O14'
_chemical_formula_weight         1748.1
_chemical_name_systematic        8MeO-12CPP
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-05-08T13:33:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-09-02 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.783(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.8090(10)
_cell_length_b                   12.7959(7)
_cell_length_c                   20.4515(11)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.56
_cell_measurement_wavelength     0.71073
_cell_volume                     4627.9(4)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.034804
_diffrn_orient_matrix_UB_12      0.042619
_diffrn_orient_matrix_UB_13      0.024245
_diffrn_orient_matrix_UB_21      -0.044204
_diffrn_orient_matrix_UB_22      -0.025749
_diffrn_orient_matrix_UB_23      -0.030442
_diffrn_orient_matrix_UB_31      -0.005729
_diffrn_orient_matrix_UB_32      -0.060238
_diffrn_orient_matrix_UB_33      0.030166
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.151
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     847
_refine_ls_number_reflns         8469
_refine_ls_number_restraints     1273
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1480P)²+4.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2469
_reflns_Friedel_coverage         0
_reflns_number_gt                6122
_reflns_number_total             8469
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07685d2.cif
_cod_data_source_block           8MeO-12CPP
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576278
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.998
_shelx_shelxl_version_number     2019/3
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.74310(12) 0.09949(18) 0.47517(11) 0.0418(6) Uani 1 1 d . . . . .
O2 O 0.66218(12) 0.21897(18) 0.38263(10) 0.0407(5) Uani 1 1 d . . . . .
O3 O 0.46364(10) 0.24455(15) 0.52264(9) 0.0310(5) Uani 1 1 d . . . . .
O4 O 0.54051(11) 0.11363(14) 0.60974(9) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.7489(2) 0.0298(4) 0.42275(19) 0.0627(11) Uani 1 1 d . . . . .
H1A H 0.752378 0.069512 0.382233 0.094 Uiso 1 1 calc R U . . .
H1B H 0.704166 -0.015269 0.416914 0.094 Uiso 1 1 calc R U . . .
H1C H 0.794344 -0.013303 0.432609 0.094 Uiso 1 1 calc R U . . .
C2 C 0.7142(2) 0.3043(3) 0.39077(19) 0.0575(10) Uani 1 1 d . . . . .
H2A H 0.742938 0.307599 0.352831 0.086 Uiso 1 1 calc R U . . .
H2B H 0.74899 0.294072 0.431069 0.086 Uiso 1 1 calc R U . . .
H2C H 0.686213 0.369691 0.393986 0.086 Uiso 1 1 calc R U . . .
C3 C 0.39964(19) 0.2258(3) 0.47559(19) 0.0540(10) Uani 1 1 d . . . . .
H3A H 0.404404 0.266327 0.435631 0.081 Uiso 1 1 calc R U . . .
H3B H 0.353597 0.246944 0.494014 0.081 Uiso 1 1 calc R U . . .
H3C H 0.396814 0.151205 0.464716 0.081 Uiso 1 1 calc R U . . .
C4 C 0.4897(2) 0.0290(3) 0.60232(17) 0.0507(9) Uani 1 1 d . . . . .
H4A H 0.447528 0.046062 0.568803 0.076 Uiso 1 1 calc R U . . .
H4B H 0.470293 0.015117 0.644361 0.076 Uiso 1 1 calc R U . . .
H4C H 0.515945 -0.033203 0.588635 0.076 Uiso 1 1 calc R U . . .
C5 C 0.67073(16) 0.1281(2) 0.48435(14) 0.0315(6) Uani 1 1 d . . . . .
C6 C 0.63063(17) 0.1928(2) 0.43910(14) 0.0321(7) Uani 1 1 d . . . . .
C7 C 0.56160(16) 0.2368(2) 0.45048(14) 0.0301(6) Uani 1 1 d . . . . .
C8 C 0.53109(15) 0.2056(2) 0.50721(14) 0.0272(6) Uani 1 1 d . . . . .
C9 C 0.57121(15) 0.1390(2) 0.55268(13) 0.0255(6) Uani 1 1 d . . . . .
C10 C 0.64295(16) 0.1020(2) 0.54363(14) 0.0281(6) Uani 1 1 d . . . . .
C11 C 0.69585(15) 0.0538(2) 0.59703(14) 0.0288(6) Uani 1 1 d . . . . .
C12 C 0.70517(16) 0.1007(2) 0.65911(14) 0.0284(6) Uani 1 1 d . . . . .
H12 H 0.667995 0.148115 0.67087 0.034 Uiso 1 1 calc R U . . .
C13 C 0.76771(16) 0.0790(2) 0.70364(15) 0.0312(6) Uani 1 1 d . . . . .
H13 H 0.77206 0.110319 0.746029 0.037 Uiso 1 1 calc R U . . .
C14 C 0.82432(16) 0.0124(2) 0.68779(14) 0.0308(6) Uani 1 1 d . . . . .
C15 C 0.81035(16) -0.0443(2) 0.62913(15) 0.0327(7) Uani 1 1 d . . . . .
H15 H 0.844808 -0.097381 0.619722 0.039 Uiso 1 1 calc R U . . .
C16 C 0.74725(16) -0.0246(2) 0.58454(14) 0.0311(6) Uani 1 1 d . . . . .
H16 H 0.738726 -0.064414 0.545174 0.037 Uiso 1 1 calc R U . . .
C17 C 0.53528(16) 0.3281(2) 0.40877(14) 0.0302(6) Uani 1 1 d . . . . .
C18 C 0.52362(17) 0.3227(2) 0.34019(14) 0.0328(7) Uani 1 1 d . . . . .
H18 H 0.514009 0.257043 0.319201 0.039 Uiso 1 1 calc R U . . .
C19 C 0.52590(16) 0.4116(2) 0.30267(14) 0.0318(6) Uani 1 1 d . . . . .
H19 H 0.517724 0.406269 0.256038 0.038 Uiso 1 1 calc R U . . .
C20 C 0.54001(15) 0.5098(2) 0.33175(14) 0.0295(6) Uani 1 1 d . . . . .
C21 C 0.54194(16) 0.5158(2) 0.40022(14) 0.0325(7) Uani 1 1 d . . . . .
H21 H 0.544724 0.582301 0.421078 0.039 Uiso 1 1 calc R U . . .
C22 C 0.53988(17) 0.4269(2) 0.43776(15) 0.0331(7) Uani 1 1 d . . . . .
H22 H 0.541605 0.432906 0.484215 0.04 Uiso 1 1 calc R U . . .
C23 C 0.56709(15) 0.5985(2) 0.29453(14) 0.0273(6) Uani 1 1 d . . . . .
C24 C 0.60766(16) 0.5785(2) 0.24166(15) 0.0316(6) Uani 1 1 d . . . . .
H24 H 0.604424 0.511282 0.221735 0.038 Uiso 1 1 calc R U . . .
C25 C 0.65251(16) 0.6541(2) 0.21753(15) 0.0332(7) Uani 1 1 d . . . . .
H25 H 0.679465 0.637906 0.181416 0.04 Uiso 1 1 calc R U . . .
C26 C 0.65883(15) 0.7533(2) 0.24519(14) 0.0308(6) Uani 1 1 d . . . . .
C27 C 0.61076(15) 0.7769(2) 0.29272(14) 0.0309(6) Uani 1 1 d . . . . .
H27 H 0.609092 0.846463 0.308643 0.037 Uiso 1 1 calc R U . . .
C28 C 0.56596(16) 0.7022(2) 0.31697(14) 0.0302(6) Uani 1 1 d . . . . .
H28 H 0.533991 0.720798 0.349142 0.036 Uiso 1 1 calc R U . . .
C29 C 0.72217(16) 0.8227(2) 0.23218(15) 0.0334(7) Uani 1 1 d . . . . .
C30 C 0.76095(16) 0.8121(2) 0.17689(16) 0.0361(7) Uani 1 1 d . . . . .
H30 H 0.739215 0.771611 0.140573 0.043 Uiso 1 1 calc R U . . .
C31 C 0.83023(17) 0.8595(3) 0.17402(16) 0.0381(7) Uani 1 1 d . . . . .
H31 H 0.855451 0.850438 0.136003 0.046 Uiso 1 1 calc R U . . .
C32 C 0.86357(16) 0.9202(2) 0.22582(16) 0.0348(7) Uani 1 1 d . . . . .
C33 C 0.82173(18) 0.9387(2) 0.27802(18) 0.0423(8) Uani 1 1 d . . . . .
H33 H 0.840807 0.985745 0.311921 0.051 Uiso 1 1 calc R U . . .
C34 C 0.75342(19) 0.8904(2) 0.28148(18) 0.0427(8) Uani 1 1 d . . . . .
H34 H 0.726862 0.903424 0.318301 0.051 Uiso 1 1 calc R U . . .
C35 C 0.94438(17) 0.9520(2) 0.23292(16) 0.0360(7) Uani 1 1 d . . . . .
C36 C 0.99823(17) 0.8792(2) 0.22002(16) 0.0382(7) Uani 1 1 d . . . . .
H36 H 0.98284 0.81762 0.196172 0.046 Uiso 1 1 calc R U . . .
C37 C 1.07426(17) 0.8947(2) 0.24130(16) 0.0369(7) Uani 1 1 d . . . . .
H37 H 1.109993 0.84281 0.232794 0.044 Uiso 1 1 calc R U . . .
C38 C 1.09892(16) 0.9851(2) 0.27489(15) 0.0335(7) Uani 1 1 d . . . . .
C39 C 1.04569(17) 1.0631(2) 0.28064(17) 0.0390(7) Uani 1 1 d . . . . .
H39 H 1.06189 1.129016 0.298454 0.047 Uiso 1 1 calc R U . . .
C40 C 0.96962(17) 1.0465(2) 0.26090(17) 0.0398(7) Uani 1 1 d . . . . .
H40 H 0.934222 1.10037 0.266536 0.048 Uiso 1 1 calc R U . . .
O5 O 0.8012(4) 0.3159(6) 0.7625(3) 0.0376(13) Uani 0.717(13) 1 d D U P A 1
N1 N 0.7066(4) 0.3698(6) 0.6841(3) 0.0496(14) Uani 0.717(13) 1 d D U P A 1
C41 C 0.7770(4) 0.3384(5) 0.7045(3) 0.0407(14) Uani 0.717(13) 1 d D U P A 1
C42 C 0.8217(4) 0.3339(5) 0.6466(3) 0.0482(16) Uani 0.717(13) 1 d D U P A 1
H42A H 0.86104 0.388856 0.649812 0.058 Uiso 0.717(13) 1 calc R U P A 1
H42B H 0.846131 0.264819 0.643787 0.058 Uiso 0.717(13) 1 calc R U P A 1
C43 C 0.7636(5) 0.3521(7) 0.5881(3) 0.069(2) Uani 0.717(13) 1 d D U P A 1
H43A H 0.78233 0.404131 0.558079 0.083 Uiso 0.717(13) 1 calc R U P A 1
H43B H 0.752708 0.286108 0.563504 0.083 Uiso 0.717(13) 1 calc R U P A 1
C44 C 0.6940(5) 0.3915(6) 0.6142(3) 0.0551(19) Uani 0.717(13) 1 d D U P A 1
H44A H 0.687576 0.46747 0.606119 0.066 Uiso 0.717(13) 1 calc R U P A 1
H44B H 0.64851 0.354584 0.59342 0.066 Uiso 0.717(13) 1 calc R U P A 1
C45 C 0.6495(6) 0.3795(11) 0.7261(5) 0.055(2) Uani 0.717(13) 1 d D U P A 1
H45A H 0.630185 0.451277 0.724166 0.083 Uiso 0.717(13) 1 d R U P A 1
H45B H 0.670485 0.36303 0.771442 0.083 Uiso 0.717(13) 1 d R U P A 1
H45C H 0.608178 0.331015 0.711936 0.083 Uiso 0.717(13) 1 d R U P A 1
O15 O 0.7927(13) 0.3120(18) 0.7486(9) 0.079(7) Uani 0.283(13) 1 d D U P A 2
N11 N 0.6866(10) 0.3776(14) 0.6874(8) 0.058(3) Uani 0.283(13) 1 d D U P A 2
C141 C 0.7577(10) 0.3445(11) 0.6959(8) 0.055(4) Uani 0.283(13) 1 d D U P A 2
C142 C 0.7900(10) 0.3519(14) 0.6327(8) 0.063(3) Uani 0.283(13) 1 d D U P A 2
H14A H 0.80289 0.281554 0.617134 0.076 Uiso 0.283(13) 1 calc R U P A 2
H14B H 0.836368 0.395243 0.637647 0.076 Uiso 0.283(13) 1 calc R U P A 2
C143 C 0.7300(11) 0.402(2) 0.5849(7) 0.078(4) Uani 0.283(13) 1 d D U P A 2
H14C H 0.746486 0.47144 0.571537 0.094 Uiso 0.283(13) 1 calc R U P A 2
H14D H 0.71903 0.357673 0.545097 0.094 Uiso 0.283(13) 1 calc R U P A 2
C144 C 0.6613(10) 0.4106(17) 0.6205(9) 0.067(4) Uani 0.283(13) 1 d D U P A 2
H14E H 0.642703 0.483612 0.619766 0.08 Uiso 0.283(13) 1 calc R U P A 2
H14F H 0.620168 0.364817 0.600182 0.08 Uiso 0.283(13) 1 calc R U P A 2
C145 C 0.6394(14) 0.381(3) 0.7386(12) 0.061(6) Uani 0.283(13) 1 d D U P A 2
H14G H 0.665105 0.344413 0.777131 0.092 Uiso 0.283(13) 1 d R U P A 2
H14H H 0.591271 0.345634 0.724298 0.092 Uiso 0.283(13) 1 d R U P A 2
H14I H 0.629696 0.453308 0.750175 0.092 Uiso 0.283(13) 1 d R U P A 2
O6 O 0.8859(3) 0.5222(6) 0.5196(3) 0.118(2) Uani 0.743(3) 1 d D U P B 1
N2 N 0.8787(3) 0.5908(5) 0.4170(3) 0.0876(16) Uani 0.743(3) 1 d D U P B 1
C46 C 0.8503(3) 0.5687(7) 0.4721(3) 0.0873(18) Uani 0.743(3) 1 d D U P B 1
C47 C 0.7748(4) 0.6184(8) 0.4736(4) 0.099(2) Uani 0.743(3) 1 d D U P B 1
H47A H 0.777148 0.675076 0.506673 0.119 Uiso 0.743(3) 1 calc R U P B 1
H47B H 0.7366 0.566317 0.483589 0.119 Uiso 0.743(3) 1 calc R U P B 1
C48 C 0.7568(4) 0.6606(8) 0.4054(4) 0.103(2) Uani 0.743(3) 1 d D U P B 1
H48A H 0.715156 0.620036 0.381112 0.124 Uiso 0.743(3) 1 calc R U P B 1
H48B H 0.740831 0.734534 0.407108 0.124 Uiso 0.743(3) 1 calc R U P B 1
C49 C 0.8261(4) 0.6520(7) 0.3720(4) 0.096(2) Uani 0.743(3) 1 d D U P B 1
H49A H 0.815102 0.616142 0.329074 0.115 Uiso 0.743(3) 1 calc R U P B 1
H49B H 0.847186 0.722054 0.364624 0.115 Uiso 0.743(3) 1 calc R U P B 1
C50 C 0.9551(4) 0.5748(7) 0.4056(4) 0.098(2) Uani 0.743(3) 1 d D U P B 1
H50A H 0.98199 0.536162 0.442577 0.147 Uiso 0.743(3) 1 d R U P B 1
H50B H 0.979454 0.642726 0.401416 0.147 Uiso 0.743(3) 1 d R U P B 1
H50C H 0.956364 0.534812 0.364899 0.147 Uiso 0.743(3) 1 d R U P B 1
O16 O 0.9325(15) 0.587(3) 0.5099(15) 0.116(8) Uani 0.108(3) 1 d D U P C 2
N12 N 0.8579(15) 0.618(2) 0.4114(12) 0.101(3) Uani 0.108(3) 1 d D U P C 2
C146 C 0.8714(13) 0.5845(16) 0.4727(12) 0.098(4) Uani 0.108(3) 1 d D U P C 2
C147 C 0.8006(16) 0.540(3) 0.4935(16) 0.104(4) Uani 0.108(3) 1 d D U P C 2
H147 H 0.792146 0.5657 0.537699 0.124 Uiso 0.108(3) 1 calc R U P C 2
H247 H 0.802706 0.462543 0.494499 0.124 Uiso 0.108(3) 1 calc R U P C 2
C148 C 0.7396(14) 0.578(4) 0.442(2) 0.102(4) Uani 0.108(3) 1 d D U P C 2
H148 H 0.700848 0.522937 0.431066 0.123 Uiso 0.108(3) 1 calc R U P C 2
H248 H 0.714698 0.64093 0.457097 0.123 Uiso 0.108(3) 1 calc R U P C 2
C149 C 0.7795(17) 0.602(3) 0.3829(15) 0.100(3) Uani 0.108(3) 1 d D U P C 2
H149 H 0.775464 0.543524 0.35127 0.12 Uiso 0.108(3) 1 calc R U P C 2
H249 H 0.758591 0.666168 0.360271 0.12 Uiso 0.108(3) 1 calc R U P C 2
C150 C 0.912(2) 0.666(4) 0.3753(18) 0.109(7) Uani 0.108(3) 1 d D U P C 2
H150 H 0.88513 0.713822 0.343409 0.163 Uiso 0.108(3) 1 d R U P C 2
H250 H 0.939822 0.614286 0.351904 0.163 Uiso 0.108(3) 1 d R U P C 2
H350 H 0.947733 0.705089 0.406089 0.163 Uiso 0.108(3) 1 d R U P C 2
O26 O 0.7945(11) 0.7419(17) 0.5083(9) 0.088(6) Uani 0.149(3) 1 d D U P D 3
N22 N 0.7930(10) 0.5966(15) 0.4417(9) 0.102(3) Uani 0.149(3) 1 d D U P D 3
C246 C 0.8068(8) 0.6961(15) 0.4565(8) 0.100(3) Uani 0.149(3) 1 d D U P D 3
C247 C 0.8398(16) 0.7475(18) 0.4013(11) 0.112(4) Uani 0.149(3) 1 d D U P D 3
H24A H 0.886912 0.784934 0.417626 0.135 Uiso 0.149(3) 1 calc R U P D 3
H24B H 0.80357 0.798068 0.378479 0.135 Uiso 0.149(3) 1 calc R U P D 3
C248 C 0.856(2) 0.661(2) 0.3557(14) 0.102(4) Uani 0.149(3) 1 d D U P D 3
H24C H 0.910681 0.646062 0.359235 0.122 Uiso 0.149(3) 1 calc R U P D 3
H24D H 0.837666 0.678977 0.309503 0.122 Uiso 0.149(3) 1 calc R U P D 3
C249 C 0.8138(15) 0.567(2) 0.3773(11) 0.098(3) Uani 0.149(3) 1 d D U P D 3
H24E H 0.768157 0.553109 0.345944 0.118 Uiso 0.149(3) 1 calc R U P D 3
H24F H 0.846402 0.504566 0.380536 0.118 Uiso 0.149(3) 1 calc R U P D 3
C250 C 0.7614(18) 0.525(2) 0.4838(15) 0.128(8) Uani 0.149(3) 1 d D U P D 3
H25A H 0.718004 0.562825 0.497386 0.192 Uiso 0.149(3) 1 d R U P D 3
H25B H 0.79671 0.507615 0.522744 0.192 Uiso 0.149(3) 1 d R U P D 3
H25C H 0.743748 0.460246 0.461195 0.192 Uiso 0.149(3) 1 d R U P D 3
O7 O 1.1125(3) 0.1500(5) 0.5090(3) 0.0923(18) Uani 0.690(5) 1 d D U P E 1
N3 N 0.9895(3) 0.1605(6) 0.5296(3) 0.102(2) Uani 0.690(5) 1 d D U P E 1
C51 C 1.0451(3) 0.1798(7) 0.4944(4) 0.0790(19) Uani 0.690(5) 1 d D U P E 1
C52 C 1.0150(4) 0.2416(7) 0.4353(3) 0.085(2) Uani 0.690(5) 1 d D U P E 1
H52A H 1.029157 0.208423 0.394748 0.101 Uiso 0.690(5) 1 calc R U P E 1
H52B H 1.03562 0.313493 0.438209 0.101 Uiso 0.690(5) 1 calc R U P E 1
C53 C 0.9304(4) 0.2435(8) 0.4343(4) 0.098(2) Uani 0.690(5) 1 d D U P E 1
H53A H 0.905924 0.192451 0.402203 0.118 Uiso 0.690(5) 1 calc R U P E 1
H53B H 0.909872 0.313991 0.423199 0.118 Uiso 0.690(5) 1 calc R U P E 1
C54 C 0.9191(4) 0.2136(9) 0.5039(4) 0.113(3) Uani 0.690(5) 1 d D U P E 1
H54A H 0.910834 0.276334 0.530417 0.135 Uiso 0.690(5) 1 calc R U P E 1
H54B H 0.875222 0.166181 0.504264 0.135 Uiso 0.690(5) 1 calc R U P E 1
C55 C 0.9966(8) 0.1077(12) 0.5913(5) 0.155(5) Uani 0.690(5) 1 d D U P E 1
H55A H 1.044782 0.070008 0.597561 0.232 Uiso 0.690(5) 1 d R U P E 1
H55B H 0.954824 0.058131 0.592397 0.232 Uiso 0.690(5) 1 d R U P E 1
H55C H 0.995173 0.159278 0.626561 0.232 Uiso 0.690(5) 1 d R U P E 1
O17 O 1.0740(7) 0.2109(10) 0.4376(6) 0.103(4) Uani 0.310(5) 1 d D U P E 2
N13 N 1.0614(7) 0.1086(10) 0.5316(6) 0.116(4) Uani 0.310(5) 1 d D U P E 2
C151 C 1.0389(7) 0.1670(8) 0.4795(5) 0.098(4) Uani 0.310(5) 1 d D U P E 2
C152 C 0.9557(6) 0.1793(14) 0.4726(7) 0.085(3) Uani 0.310(5) 1 d D U P E 2
H15A H 0.932826 0.154246 0.428949 0.103 Uiso 0.310(5) 1 calc R U P E 2
H15B H 0.941789 0.253566 0.477506 0.103 Uiso 0.310(5) 1 calc R U P E 2
C153 C 0.9291(7) 0.1150(18) 0.5261(9) 0.107(4) Uani 0.310(5) 1 d D U P E 2
H15C H 0.897247 0.05645 0.507282 0.129 Uiso 0.310(5) 1 calc R U P E 2
H15D H 0.89907 0.158148 0.553652 0.129 Uiso 0.310(5) 1 calc R U P E 2
C154 C 0.9989(9) 0.0740(15) 0.5666(8) 0.120(5) Uani 0.310(5) 1 d D U P E 2
H15E H 1.003716 0.103184 0.611714 0.144 Uiso 0.310(5) 1 calc R U P E 2
H15F H 0.997604 -0.003238 0.569352 0.144 Uiso 0.310(5) 1 calc R U P E 2
C155 C 1.1378(9) 0.0817(19) 0.5522(12) 0.192(10) Uani 0.310(5) 1 d D U P E 2
H15G H 1.153113 0.026393 0.523418 0.288 Uiso 0.310(5) 1 d R U P E 2
H15H H 1.142976 0.056522 0.597815 0.288 Uiso 0.310(5) 1 d R U P E 2
H15I H 1.170048 0.143088 0.5492 0.288 Uiso 0.310(5) 1 d R U P E 2
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 0 '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 0.006 '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
C5 O1 C1 115.3(3) . . ?
C6 O2 C2 114.2(2) . . ?
C8 O3 C3 115.9(2) . . ?
C9 O4 C4 113.7(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 C6 119.3(3) . . ?
O1 C5 C10 119.2(3) . . ?
C6 C5 C10 121.1(3) . . ?
C5 C6 O2 118.5(3) . . ?
C5 C6 C7 121.8(3) . . ?
O2 C6 C7 119.6(3) . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 C17 125.0(3) . . ?
C6 C7 C17 116.4(3) . . ?
O3 C8 C9 117.5(2) . . ?
O3 C8 C7 121.6(2) . . ?
C9 C8 C7 120.7(3) . . ?
O4 C9 C8 118.9(2) . . ?
O4 C9 C10 119.4(2) . . ?
C8 C9 C10 121.6(3) . . ?
C9 C10 C5 117.1(3) . . ?
C9 C10 C11 123.6(2) . . ?
C5 C10 C11 118.4(2) . . ?
C12 C11 C16 117.6(3) . . ?
C12 C11 C10 119.1(2) . . ?
C16 C11 C10 122.2(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 117.3(3) . . ?
C13 C14 C38 121.1(3) . 3_766 ?
C15 C14 C38 120.8(3) . 3_766 ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 117.8(3) . . ?
C22 C17 C7 118.0(2) . . ?
C18 C17 C7 122.5(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 117.2(3) . . ?
C21 C20 C23 120.1(3) . . ?
C19 C20 C23 121.5(3) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C17 121.1(3) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C24 C23 C28 117.1(3) . . ?
C24 C23 C20 119.2(2) . . ?
C28 C23 C20 122.6(3) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 116.9(3) . . ?
C25 C26 C29 120.0(3) . . ?
C27 C26 C29 122.4(3) . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27 119 . . ?
C26 C27 H27 119 . . ?
C27 C28 C23 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 116.8(3) . . ?
C34 C29 C26 119.3(3) . . ?
C30 C29 C26 123.1(3) . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 117.4(3) . . ?
C31 C32 C35 123.3(3) . . ?
C33 C32 C35 118.6(3) . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C29 121.5(3) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C36 C35 C40 117.8(3) . . ?
C36 C35 C32 118.8(3) . . ?
C40 C35 C32 122.7(3) . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 117.4(3) . . ?
C37 C38 C14 119.4(3) . 3_766 ?
C39 C38 C14 122.4(3) . 3_766 ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C41 N1 C45 123.6(5) . . ?
C41 N1 C44 113.4(5) . . ?
C45 N1 C44 123.1(6) . . ?
O5 C41 N1 125.0(5) . . ?
O5 C41 C42 125.7(5) . . ?
N1 C41 C42 109.3(5) . . ?
C43 C42 C41 104.1(4) . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 109 . . ?
C44 C43 C42 106.8(4) . . ?
C44 C43 H43A 110.4 . . ?
C42 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
N1 C44 C43 104.4(5) . . ?
N1 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
N1 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
N1 C45 H45A 109.4 . . ?
N1 C45 H45B 109.6 . . ?
H45A C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C141 N11 C145 123.5(10) . . ?
C141 N11 C144 113.7(8) . . ?
C145 N11 C144 122.8(11) . . ?
O15 C141 N11 126.1(11) . . ?
O15 C141 C142 124.7(12) . . ?
N11 C141 C142 109.2(8) . . ?
C141 C142 C143 106.0(8) . . ?
C141 C142 H14A 110.5 . . ?
C143 C142 H14A 110.5 . . ?
C141 C142 H14B 110.5 . . ?
C143 C142 H14B 110.5 . . ?
H14A C142 H14B 108.7 . . ?
C144 C143 C142 106.1(7) . . ?
C144 C143 H14C 110.5 . . ?
C142 C143 H14C 110.5 . . ?
C144 C143 H14D 110.5 . . ?
C142 C143 H14D 110.5 . . ?
H14C C143 H14D 108.7 . . ?
N11 C144 C143 104.7(7) . . ?
N11 C144 H14E 110.8 . . ?
C143 C144 H14E 110.8 . . ?
N11 C144 H14F 110.8 . . ?
C143 C144 H14F 110.8 . . ?
H14E C144 H14F 108.9 . . ?
N11 C145 H14G 108.6 . . ?
N11 C145 H14H 109.9 . . ?
H14G C145 H14H 109.5 . . ?
N11 C145 H14I 109.9 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
C46 N2 C50 125.4(5) . . ?
C46 N2 C49 111.8(5) . . ?
C50 N2 C49 122.0(6) . . ?
O6 C46 N2 123.9(5) . . ?
O6 C46 C47 124.3(6) . . ?
N2 C46 C47 111.3(5) . . ?
C46 C47 C48 103.3(5) . . ?
C46 C47 H47A 111.1 . . ?
C48 C47 H47A 111.1 . . ?
C46 C47 H47B 111.1 . . ?
C48 C47 H47B 111.1 . . ?
H47A C47 H47B 109.1 . . ?
C49 C48 C47 107.8(5) . . ?
C49 C48 H48A 110.2 . . ?
C47 C48 H48A 110.2 . . ?
C49 C48 H48B 110.2 . . ?
C47 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
N2 C49 C48 104.8(5) . . ?
N2 C49 H49A 110.8 . . ?
C48 C49 H49A 110.8 . . ?
N2 C49 H49B 110.8 . . ?
C48 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
N2 C50 H50A 109.7 . . ?
N2 C50 H50B 109.2 . . ?
H50A C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C146 N12 C150 125.1(12) . . ?
C146 N12 C149 112.9(8) . . ?
C150 N12 C149 121.9(12) . . ?
O16 C146 N12 127.9(12) . . ?
O16 C146 C147 122.8(12) . . ?
N12 C146 C147 109.4(8) . . ?
C146 C147 C148 103.9(9) . . ?
C146 C147 H147 111 . . ?
C148 C147 H147 111 . . ?
C146 C147 H247 111 . . ?
C148 C147 H247 111 . . ?
H147 C147 H247 109 . . ?
C149 C148 C147 105.0(10) . . ?
C149 C148 H148 110.7 . . ?
C147 C148 H148 110.7 . . ?
C149 C148 H248 110.7 . . ?
C147 C148 H248 110.7 . . ?
H148 C148 H248 108.8 . . ?
N12 C149 C148 103.4(9) . . ?
N12 C149 H149 111.1 . . ?
C148 C149 H149 111.1 . . ?
N12 C149 H249 111.1 . . ?
C148 C149 H249 111.1 . . ?
H149 C149 H249 109.1 . . ?
N12 C150 H150 107.7 . . ?
N12 C150 H250 112.4 . . ?
H150 C150 H250 109.5 . . ?
N12 C150 H350 108.3 . . ?
H150 C150 H350 109.5 . . ?
H250 C150 H350 109.5 . . ?
C246 N22 C250 124.0(12) . . ?
C246 N22 C249 113.1(8) . . ?
C250 N22 C249 122.9(12) . . ?
O26 C246 N22 126.6(12) . . ?
O26 C246 C247 124.1(12) . . ?
N22 C246 C247 109.3(8) . . ?
C246 C247 C248 105.3(8) . . ?
C246 C247 H24A 110.7 . . ?
C248 C247 H24A 110.7 . . ?
C246 C247 H24B 110.7 . . ?
C248 C247 H24B 110.7 . . ?
H24A C247 H24B 108.8 . . ?
C247 C248 C249 105.6(8) . . ?
C247 C248 H24C 110.6 . . ?
C249 C248 H24C 110.6 . . ?
C247 C248 H24D 110.6 . . ?
C249 C248 H24D 110.6 . . ?
H24C C248 H24D 108.8 . . ?
N22 C249 C248 104.5(8) . . ?
N22 C249 H24E 110.9 . . ?
C248 C249 H24E 110.9 . . ?
N22 C249 H24F 110.9 . . ?
C248 C249 H24F 110.9 . . ?
H24E C249 H24F 108.9 . . ?
N22 C250 H25A 103.5 . . ?
N22 C250 H25B 112 . . ?
H25A C250 H25B 109.5 . . ?
N22 C250 H25C 112.7 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C51 N3 C55 125.6(8) . . ?
C51 N3 C54 112.5(6) . . ?
C55 N3 C54 121.3(8) . . ?
O7 C51 N3 124.8(6) . . ?
O7 C51 C52 126.4(6) . . ?
N3 C51 C52 108.8(5) . . ?
C51 C52 C53 106.4(5) . . ?
C51 C52 H52A 110.4 . . ?
C53 C52 H52A 110.4 . . ?
C51 C52 H52B 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 103.2(5) . . ?
C52 C53 H53A 111.1 . . ?
C54 C53 H53A 111.1 . . ?
C52 C53 H53B 111.1 . . ?
C54 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
N3 C54 C53 104.6(6) . . ?
N3 C54 H54A 110.8 . . ?
C53 C54 H54A 110.8 . . ?
N3 C54 H54B 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
N3 C55 H55A 109.5 . . ?
N3 C55 H55B 109.9 . . ?
H55A C55 H55B 109.5 . . ?
N3 C55 H55C 109.1 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C151 N13 C155 124.3(11) . . ?
C151 N13 C154 113.0(8) . . ?
C155 N13 C154 122.7(11) . . ?
O17 C151 N13 132.6(10) . . ?
O17 C151 C152 117.5(10) . . ?
N13 C151 C152 109.9(7) . . ?
C151 C152 C153 105.8(7) . . ?
C151 C152 H15A 110.6 . . ?
C153 C152 H15A 110.6 . . ?
C151 C152 H15B 110.6 . . ?
C153 C152 H15B 110.6 . . ?
H15A C152 H15B 108.7 . . ?
C152 C153 C154 106.5(7) . . ?
C152 C153 H15C 110.4 . . ?
C154 C153 H15C 110.4 . . ?
C152 C153 H15D 110.4 . . ?
C154 C153 H15D 110.4 . . ?
H15C C153 H15D 108.6 . . ?
N13 C154 C153 104.6(8) . . ?
N13 C154 H15E 110.8 . . ?
C153 C154 H15E 110.8 . . ?
N13 C154 H15F 110.8 . . ?
C153 C154 H15F 110.8 . . ?
H15E C154 H15F 108.9 . . ?
N13 C155 H15G 108.8 . . ?
N13 C155 H15H 110 . . ?
H15G C155 H15H 109.5 . . ?
N13 C155 H15I 109.6 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
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
O1 C5 1.374(3) . ?
O1 C1 1.408(4) . ?
O2 C6 1.384(3) . ?
O2 C2 1.428(5) . ?
O3 C8 1.371(3) . ?
O3 C3 1.423(4) . ?
O4 C9 1.384(3) . ?
O4 C4 1.408(4) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.377(4) . ?
C5 C10 1.403(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.396(4) . ?
C7 C17 1.489(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.489(4) . ?
C11 C12 1.396(4) . ?
C11 C16 1.401(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.95 . ?
C13 C14 1.387(4) . ?
C13 H13 0.95 . ?
C14 C15 1.399(4) . ?
C14 C38 1.485(4) 3_766 ?
C15 C16 1.384(4) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C22 1.395(4) . ?
C17 C18 1.395(4) . ?
C18 C19 1.375(4) . ?
C18 H18 0.95 . ?
C19 C20 1.400(4) . ?
C19 H19 0.95 . ?
C20 C21 1.399(4) . ?
C20 C23 1.479(4) . ?
C21 C22 1.376(4) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 C24 1.393(4) . ?
C23 C28 1.405(4) . ?
C24 C25 1.382(4) . ?
C24 H24 0.95 . ?
C25 C26 1.390(4) . ?
C25 H25 0.95 . ?
C26 C27 1.402(4) . ?
C26 C29 1.484(4) . ?
C27 C28 1.374(4) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 C34 1.395(4) . ?
C29 C30 1.399(4) . ?
C30 C31 1.382(4) . ?
C30 H30 0.95 . ?
C31 C32 1.389(5) . ?
C31 H31 0.95 . ?
C32 C33 1.392(5) . ?
C32 C35 1.486(4) . ?
C33 C34 1.374(5) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C36 1.384(4) . ?
C35 C40 1.390(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.95 . ?
C37 C38 1.389(4) . ?
C37 H37 0.95 . ?
C38 C39 1.391(4) . ?
C39 C40 1.384(4) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
O5 C41 1.247(6) . ?
N1 C41 1.335(6) . ?
N1 C45 1.413(7) . ?
N1 C44 1.447(6) . ?
C41 C42 1.504(6) . ?
C42 C43 1.504(7) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.495(8) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
O15 C141 1.250(8) . ?
N11 C141 1.328(8) . ?
N11 C145 1.418(9) . ?
N11 C144 1.453(8) . ?
C141 C142 1.480(8) . ?
C142 C143 1.501(9) . ?
C142 H14A 0.99 . ?
C142 H14B 0.99 . ?
C143 C144 1.500(10) . ?
C143 H14C 0.99 . ?
C143 H14D 0.99 . ?
C144 H14E 0.99 . ?
C144 H14F 0.99 . ?
C145 H14G 0.98 . ?
C145 H14H 0.98 . ?
C145 H14I 0.98 . ?
O6 C46 1.246(6) . ?
N2 C46 1.320(6) . ?
N2 C50 1.421(7) . ?
N2 C49 1.461(7) . ?
C46 C47 1.492(7) . ?
C47 C48 1.493(8) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.484(8) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
O16 C146 1.252(8) . ?
N12 C146 1.323(9) . ?
N12 C150 1.418(9) . ?
N12 C149 1.462(9) . ?
C146 C147 1.491(9) . ?
C147 C148 1.505(10) . ?
C147 H147 0.99 . ?
C147 H247 0.99 . ?
C148 C149 1.503(10) . ?
C148 H148 0.99 . ?
C148 H248 0.99 . ?
C149 H149 0.99 . ?
C149 H249 0.99 . ?
C150 H150 0.98 . ?
C150 H250 0.98 . ?
C150 H350 0.98 . ?
O26 C246 1.254(8) . ?
N22 C246 1.325(9) . ?
N22 C250 1.421(9) . ?
N22 C249 1.459(9) . ?
C246 C247 1.486(9) . ?
C247 C248 1.500(10) . ?
C247 H24A 0.99 . ?
C247 H24B 0.99 . ?
C248 C249 1.501(10) . ?
C248 H24C 0.99 . ?
C248 H24D 0.99 . ?
C249 H24E 0.99 . ?
C249 H24F 0.99 . ?
C250 H25A 0.98 . ?
C250 H25B 0.98 . ?
C250 H25C 0.98 . ?
O7 C51 1.261(6) . ?
N3 C51 1.314(7) . ?
N3 C55 1.423(8) . ?
N3 C54 1.468(7) . ?
C51 C52 1.490(7) . ?
C52 C53 1.504(8) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 C54 1.510(8) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 H55A 0.9799 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
O17 C151 1.251(8) . ?
N13 C151 1.325(8) . ?
N13 C155 1.419(9) . ?
N13 C154 1.460(9) . ?
C151 C152 1.481(9) . ?
C152 C153 1.490(9) . ?
C152 H15A 0.99 . ?
C152 H15B 0.99 . ?
C153 C154 1.504(10) . ?
C153 H15C 0.99 . ?
C153 H15D 0.99 . ?
C154 H15E 0.99 . ?
C154 H15F 0.99 . ?
C155 H15G 0.98 . ?
C155 H15H 0.9801 . ?
C155 H15I 0.98 . ?
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
C1 O1 C5 C6 -70.7(4) . . . . ?
C1 O1 C5 C10 117.5(3) . . . . ?
O1 C5 C6 O2 5.9(4) . . . . ?
C10 C5 C6 O2 177.6(3) . . . . ?
O1 C5 C6 C7 -170.4(3) . . . . ?
C10 C5 C6 C7 1.2(4) . . . . ?
C2 O2 C6 C5 -83.4(4) . . . . ?
C2 O2 C6 C7 93.0(3) . . . . ?
C5 C6 C7 C8 -5.5(4) . . . . ?
O2 C6 C7 C8 178.2(2) . . . . ?
C5 C6 C7 C17 162.4(3) . . . . ?
O2 C6 C7 C17 -13.9(4) . . . . ?
C3 O3 C8 C9 -124.5(3) . . . . ?
C3 O3 C8 C7 59.9(4) . . . . ?
C6 C7 C8 O3 179.9(2) . . . . ?
C17 C7 C8 O3 13.2(4) . . . . ?
C6 C7 C8 C9 4.6(4) . . . . ?
C17 C7 C8 C9 -162.2(3) . . . . ?
C4 O4 C9 C8 85.2(3) . . . . ?
C4 O4 C9 C10 -98.2(3) . . . . ?
O3 C8 C9 O4 1.5(4) . . . . ?
C7 C8 C9 O4 177.1(2) . . . . ?
O3 C8 C9 C10 -175.0(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
O4 C9 C10 C5 178.7(2) . . . . ?
C8 C9 C10 C5 -4.8(4) . . . . ?
O4 C9 C10 C11 -12.5(4) . . . . ?
C8 C9 C10 C11 164.0(3) . . . . ?
O1 C5 C10 C9 175.6(2) . . . . ?
C6 C5 C10 C9 3.9(4) . . . . ?
O1 C5 C10 C11 6.1(4) . . . . ?
C6 C5 C10 C11 -165.5(3) . . . . ?
C9 C10 C11 C12 -44.1(4) . . . . ?
C5 C10 C11 C12 124.6(3) . . . . ?
C9 C10 C11 C16 148.4(3) . . . . ?
C5 C10 C11 C16 -42.9(4) . . . . ?
C16 C11 C12 C13 7.2(4) . . . . ?
C10 C11 C12 C13 -160.8(3) . . . . ?
C11 C12 C13 C14 1.8(4) . . . . ?
C12 C13 C14 C15 -9.6(4) . . . . ?
C12 C13 C14 C38 160.0(3) . . . 3_766 ?
C13 C14 C15 C16 8.5(4) . . . . ?
C38 C14 C15 C16 -161.2(3) 3_766 . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
C12 C11 C16 C15 -8.3(4) . . . . ?
C10 C11 C16 C15 159.4(3) . . . . ?
C8 C7 C17 C22 60.8(4) . . . . ?
C6 C7 C17 C22 -106.1(3) . . . . ?
C8 C7 C17 C18 -134.8(3) . . . . ?
C6 C7 C17 C18 58.3(4) . . . . ?
C22 C17 C18 C19 7.8(4) . . . . ?
C7 C17 C18 C19 -156.7(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 -8.1(4) . . . . ?
C18 C19 C20 C23 159.7(3) . . . . ?
C19 C20 C21 C22 8.2(4) . . . . ?
C23 C20 C21 C22 -159.8(3) . . . . ?
C20 C21 C22 C17 -0.4(4) . . . . ?
C18 C17 C22 C21 -7.6(4) . . . . ?
C7 C17 C22 C21 157.6(3) . . . . ?
C21 C20 C23 C24 141.2(3) . . . . ?
C19 C20 C23 C24 -26.2(4) . . . . ?
C21 C20 C23 C28 -26.9(4) . . . . ?
C19 C20 C23 C28 165.7(3) . . . . ?
C28 C23 C24 C25 7.8(4) . . . . ?
C20 C23 C24 C25 -160.9(3) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C27 -7.7(4) . . . . ?
C24 C25 C26 C29 162.7(3) . . . . ?
C25 C26 C27 C28 7.7(4) . . . . ?
C29 C26 C27 C28 -162.4(3) . . . . ?
C26 C27 C28 C23 0.0(4) . . . . ?
C24 C23 C28 C27 -7.8(4) . . . . ?
C20 C23 C28 C27 160.5(3) . . . . ?
C25 C26 C29 C34 -145.7(3) . . . . ?
C27 C26 C29 C34 24.1(4) . . . . ?
C25 C26 C29 C30 23.4(4) . . . . ?
C27 C26 C29 C30 -166.8(3) . . . . ?
C34 C29 C30 C31 5.5(4) . . . . ?
C26 C29 C30 C31 -163.9(3) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C30 C31 C32 C33 -5.4(5) . . . . ?
C30 C31 C32 C35 165.0(3) . . . . ?
C31 C32 C33 C34 6.5(5) . . . . ?
C35 C32 C33 C34 -164.4(3) . . . . ?
C32 C33 C34 C29 -1.5(5) . . . . ?
C30 C29 C34 C33 -4.5(5) . . . . ?
C26 C29 C34 C33 165.3(3) . . . . ?
C31 C32 C35 C36 -42.1(4) . . . . ?
C33 C32 C35 C36 128.2(3) . . . . ?
C31 C32 C35 C40 147.3(3) . . . . ?
C33 C32 C35 C40 -42.4(4) . . . . ?
C40 C35 C36 C37 7.5(5) . . . . ?
C32 C35 C36 C37 -163.5(3) . . . . ?
C35 C36 C37 C38 -1.6(5) . . . . ?
C36 C37 C38 C39 -6.0(5) . . . . ?
C36 C37 C38 C14 163.8(3) . . . 3_766 ?
C37 C38 C39 C40 7.7(5) . . . . ?
C14 C38 C39 C40 -161.7(3) 3_766 . . . ?
C38 C39 C40 C35 -1.8(5) . . . . ?
C36 C35 C40 C39 -5.8(5) . . . . ?
C32 C35 C40 C39 164.8(3) . . . . ?
C45 N1 C41 O5 -1.4(9) . . . . ?
C44 N1 C41 O5 179.5(5) . . . . ?
C45 N1 C41 C42 178.3(6) . . . . ?
C44 N1 C41 C42 -0.9(7) . . . . ?
O5 C41 C42 C43 171.6(6) . . . . ?
N1 C41 C42 C43 -8.1(6) . . . . ?
C41 C42 C43 C44 13.5(7) . . . . ?
C41 N1 C44 C43 9.5(7) . . . . ?
C45 N1 C44 C43 -169.6(6) . . . . ?
C42 C43 C44 N1 -14.1(7) . . . . ?
C145 N11 C141 O15 0.01(19) . . . . ?
C144 N11 C141 O15 -179.98(17) . . . . ?
C145 N11 C141 C142 -180.0(2) . . . . ?
C144 N11 C141 C142 0.0(2) . . . . ?
O15 C141 C142 C143 -176.1(13) . . . . ?
N11 C141 C142 C143 3.9(13) . . . . ?
C141 C142 C143 C144 -6(2) . . . . ?
C141 N11 C144 C143 -3.9(13) . . . . ?
C145 N11 C144 C143 176.1(13) . . . . ?
C142 C143 C144 N11 6(2) . . . . ?
C50 N2 C46 O6 -6.4(15) . . . . ?
C49 N2 C46 O6 -175.9(9) . . . . ?
C50 N2 C46 C47 166.1(8) . . . . ?
C49 N2 C46 C47 -3.4(11) . . . . ?
O6 C46 C47 C48 -179.0(9) . . . . ?
N2 C46 C47 C48 8.6(11) . . . . ?
C46 C47 C48 C49 -10.3(11) . . . . ?
C46 N2 C49 C48 -3.3(11) . . . . ?
C50 N2 C49 C48 -173.2(8) . . . . ?
C47 C48 C49 N2 8.6(11) . . . . ?
C150 N12 C146 O16 0.0(2) . . . . ?
C149 N12 C146 O16 180.00(17) . . . . ?
C150 N12 C146 C147 180.0(3) . . . . ?
C149 N12 C146 C147 0.0(2) . . . . ?
O16 C146 C147 C148 166(2) . . . . ?
N12 C146 C147 C148 -14(2) . . . . ?
C146 C147 C148 C149 22(4) . . . . ?
C146 N12 C149 C148 14(2) . . . . ?
C150 N12 C149 C148 -166(2) . . . . ?
C147 C148 C149 N12 -22(4) . . . . ?
C250 N22 C246 O26 0.01(19) . . . . ?
C249 N22 C246 O26 179.99(17) . . . . ?
C250 N22 C246 C247 -180.0(3) . . . . ?
C249 N22 C246 C247 0.0(2) . . . . ?
O26 C246 C247 C248 171(2) . . . . ?
N22 C246 C247 C248 -9(2) . . . . ?
C246 C247 C248 C249 14(3) . . . . ?
C246 N22 C249 C248 9(2) . . . . ?
C250 N22 C249 C248 -171(2) . . . . ?
C247 C248 C249 N22 -14(3) . . . . ?
C55 N3 C51 O7 3.3(16) . . . . ?
C54 N3 C51 O7 174.3(9) . . . . ?
C55 N3 C51 C52 -176.8(10) . . . . ?
C54 N3 C51 C52 -5.8(11) . . . . ?
O7 C51 C52 C53 171.6(9) . . . . ?
N3 C51 C52 C53 -8.3(10) . . . . ?
C51 C52 C53 C54 18.0(10) . . . . ?
C51 N3 C54 C53 17.3(11) . . . . ?
C55 N3 C54 C53 -171.2(10) . . . . ?
C52 C53 C54 N3 -20.7(10) . . . . ?
C155 N13 C151 O17 0.0(2) . . . . ?
C154 N13 C151 O17 179.94(18) . . . . ?
C155 N13 C151 C152 -180.0(3) . . . . ?
C154 N13 C151 C152 -0.1(3) . . . . ?
O17 C151 C152 C153 177.0(14) . . . . ?
N13 C151 C152 C153 -3.0(14) . . . . ?
C151 C152 C153 C154 5(2) . . . . ?
C151 N13 C154 C153 3.1(14) . . . . ?
C155 N13 C154 C153 -177.0(14) . . . . ?
C152 C153 C154 N13 -5(2) . . . . ?
