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#$Date: 2023-01-06 12:06:07 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567861.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_1567861
loop_
_publ_author_name
'Misra, Rajkumar'
'Netti, Francesca'
'Koren, Gil'
'Dan, Yoav'
'Chakraborty, Priyadarshi'
'Cohen, Sidney R.'
'Shimon, Linda J. W.'
'Beck, Roy'
'Adler-Abramovich, Lihi'
_publ_section_title
;
 An atomistic view of rigid crystalline supramolecular polymers derived
 from short amphiphilic, α,β hybrid peptide
;
_journal_issue                   44
_journal_name_full               'Polymer Chemistry'
_journal_page_first              6223
_journal_page_last               6228
_journal_paper_doi               10.1039/D2PY01072K
_journal_volume                  13
_journal_year                    2022
_chemical_absolute_configuration ukn
_chemical_formula_moiety         'C31 H35 N3 O5, H2 O [+ solvent]'
_chemical_formula_sum            'C31 H37 N3 O6'
_chemical_formula_weight         547.63
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-11-17 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.062(2)
_cell_angle_beta                 92.440(3)
_cell_angle_gamma                104.738(4)
_cell_formula_units_Z            4
_cell_length_a                   9.2497(6)
_cell_length_b                   9.6644(2)
_cell_length_c                   32.9380(7)
_cell_measurement_reflns_used    7852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.4470
_cell_measurement_theta_min      3.9990
_cell_volume                     2844.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov 2016)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.726
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.726
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21119
_diffrn_reflns_point_group_measured_fraction_full 0.521
_diffrn_reflns_point_group_measured_fraction_max 0.655
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         58.933
_diffrn_reflns_theta_min         4.030
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Flack x determined using 1915 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1457
_refine_ls_number_reflns         10714
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.1174
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3321
_refine_ls_wR_factor_ref         0.3486
_reflns_Friedel_coverage         0.434
_reflns_Friedel_fraction_full    0.315
_reflns_Friedel_fraction_max     0.397
_reflns_number_gt                7787
_reflns_number_total             10714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2py01072k2.cif
_cod_data_source_block           lihi14
_cod_depositor_comments          'Adding full bibliography for 1567861.cif.'
_cod_database_code               1567861
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.986
_oxdiff_exptl_absorpt_empirical_full_min 0.752
_oxdiff_exptl_absorpt_empirical_full_max 1.484
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.1332(10) -0.0930(10) -0.1817(3) 0.023(2) Uani 1 1 d . U . . .
O2 O 0.0134(13) -0.2985(12) -0.2128(3) 0.041(3) Uani 1 1 d . . . . .
O3 O -0.1595(10) 0.0289(11) -0.3010(3) 0.030(2) Uani 1 1 d . . . . .
O4 O -0.4351(15) -0.1057(17) -0.4362(4) 0.067(4) Uani 1 1 d . . . . .
O5 O -0.4103(14) -0.3167(13) -0.4525(4) 0.049(3) Uani 1 1 d . . . . .
N1 N -0.0510(13) -0.0920(13) -0.2275(3) 0.026(3) Uani 1 1 d . . . . .
H1 H -0.0226 0.0017 -0.2246 0.032 Uiso 1 1 calc R U . . .
N2 N -0.2051(12) -0.1974(13) -0.3250(3) 0.025(3) Uani 1 1 d . U . . .
H2 H -0.2104 -0.2868 -0.3185 0.030 Uiso 1 1 calc R U . . .
N3 N 0.2876(17) -0.0527(16) -0.4721(5) 0.051(4) Uani 1 1 d . . . . .
H3A H 0.3803 -0.0232 -0.4597 0.061 Uiso 1 1 calc R U . . .
H3B H 0.2812 0.0035 -0.4939 0.061 Uiso 1 1 calc R U . . .
H3C H 0.2718 -0.1452 -0.4805 0.061 Uiso 1 1 calc R U . . .
C2 C 0.468(2) -0.0802(18) -0.1174(4) 0.045(5) Uani 1 1 d . . . . .
C3 C 0.6028(18) 0.001(2) -0.1352(5) 0.045(5) Uani 1 1 d . . . . .
H3 H 0.5962 0.0574 -0.1585 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7380(18) -0.0034(19) -0.1191(5) 0.041(4) Uani 1 1 d . . . . .
H4 H 0.8261 0.0506 -0.1311 0.049 Uiso 1 1 calc R U . . .
C5 C 0.750(2) -0.086(2) -0.0849(7) 0.061(6) Uani 1 1 d . . . . .
H5 H 0.8463 -0.0861 -0.0735 0.073 Uiso 1 1 calc R U . . .
C6 C 0.631(2) -0.164(2) -0.0686(6) 0.057(5) Uani 1 1 d . U . . .
H6 H 0.6422 -0.2197 -0.0456 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4906(18) -0.1673(18) -0.0832(4) 0.034(3) Uani 1 1 d . U . . .
C8 C 0.3471(18) -0.2488(18) -0.0693(4) 0.033(3) Uani 1 1 d . U . . .
C9 C 0.302(2) -0.353(2) -0.0376(5) 0.048(4) Uani 1 1 d . U . . .
H9 H 0.3727 -0.3845 -0.0208 0.058 Uiso 1 1 calc R U . . .
C10 C 0.157(2) -0.401(2) -0.0332(4) 0.049(4) Uani 1 1 d . U . . .
H10 H 0.1232 -0.4650 -0.0117 0.058 Uiso 1 1 calc R U . . .
C11 C 0.047(2) -0.362(2) -0.0595(5) 0.051(4) Uani 1 1 d . U . . .
H11 H -0.0562 -0.4021 -0.0554 0.062 Uiso 1 1 calc R U . . .
C12 C 0.087(2) -0.268(2) -0.0902(5) 0.049(4) Uani 1 1 d . U . . .
H12 H 0.0144 -0.2442 -0.1082 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2382(19) -0.2079(19) -0.0941(5) 0.039(4) Uani 1 1 d . U . . .
C14 C 0.3054(18) -0.1046(17) -0.1256(4) 0.030(4) Uani 1 1 d . . . . .
H14 H 0.2788 -0.0126 -0.1200 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2624(17) -0.1443(18) -0.1703(5) 0.036(4) Uani 1 1 d . U . . .
H15A H 0.3466 -0.1000 -0.1875 0.043 Uiso 1 1 calc R U . . .
H15B H 0.2390 -0.2494 -0.1741 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0290(14) -0.1742(16) -0.2090(4) 0.018(3) Uani 1 1 d . . . . .
C17 C -0.1851(15) -0.1585(18) -0.2526(4) 0.027(4) Uani 1 1 d . . . . .
H17 H -0.2005 -0.2647 -0.2538 0.032 Uiso 1 1 calc R U . . .
C18 C -0.1786(15) -0.0978(16) -0.2946(4) 0.020(3) Uani 1 1 d . . . . .
C19 C -0.3185(16) -0.1192(18) -0.2321(4) 0.032(4) Uani 1 1 d . . . . .
H19A H -0.3212 -0.1526 -0.2036 0.038 Uiso 1 1 calc R U . . .
H19B H -0.2999 -0.0137 -0.2312 0.038 Uiso 1 1 calc R U . . .
C20 C -0.4714(16) -0.1822(16) -0.2531(4) 0.025(3) Uani 1 1 d . U . . .
C21 C -0.5444(18) -0.3220(18) -0.2520(6) 0.043(4) Uani 1 1 d . . . . .
H21 H -0.5000 -0.3861 -0.2372 0.052 Uiso 1 1 calc R U . . .
C22 C -0.6827(18) -0.3741(19) -0.2719(5) 0.042(4) Uani 1 1 d . . . . .
H22 H -0.7315 -0.4729 -0.2702 0.050 Uiso 1 1 calc R U . . .
C23 C -0.748(2) -0.290(2) -0.2931(5) 0.047(5) Uani 1 1 d . . . . .
H23 H -0.8456 -0.3261 -0.3053 0.056 Uiso 1 1 calc R U . . .
C24 C -0.6752(19) -0.151(2) -0.2973(6) 0.049(5) Uani 1 1 d . . . . .
H24 H -0.7191 -0.0910 -0.3138 0.058 Uiso 1 1 calc R U . . .
C25 C -0.5372(17) -0.0965(19) -0.2779(5) 0.041(4) Uani 1 1 d . . . . .
H25 H -0.4864 0.0010 -0.2815 0.049 Uiso 1 1 calc R U . . .
C26 C -0.2250(15) -0.1659(16) -0.3675(4) 0.024(3) Uani 1 1 d . U . . .
H26 H -0.2222 -0.0620 -0.3694 0.028 Uiso 1 1 calc R U . . .
C27 C -0.0983(18) -0.1921(19) -0.3933(4) 0.039(4) Uani 1 1 d . . . . .
H27A H -0.1007 -0.2951 -0.3927 0.047 Uiso 1 1 calc R U . . .
H27B H -0.1155 -0.1663 -0.4218 0.047 Uiso 1 1 calc R U . . .
C28 C 0.055(2) -0.105(2) -0.3776(5) 0.051(5) Uani 1 1 d . . . . .
H28A H 0.0775 -0.1395 -0.3503 0.061 Uiso 1 1 calc R U . . .
H28B H 0.0531 -0.0035 -0.3747 0.061 Uiso 1 1 calc R U . . .
C29 C 0.182(2) -0.116(3) -0.4066(5) 0.061(6) Uani 1 1 d . . . . .
H29A H 0.2809 -0.0749 -0.3926 0.073 Uiso 1 1 calc R U . . .
H29B H 0.1743 -0.2174 -0.4130 0.073 Uiso 1 1 calc R U . . .
C30 C 0.1719(18) -0.042(2) -0.4427(6) 0.061(6) Uani 1 1 d . . . . .
H30A H 0.1827 0.0605 -0.4361 0.073 Uiso 1 1 calc R U . . .
H30B H 0.0714 -0.0800 -0.4558 0.073 Uiso 1 1 calc R U . . .
C31 C -0.3820(15) -0.2513(17) -0.3826(4) 0.029(4) Uani 1 1 d . . . . .
H31A H -0.3909 -0.3547 -0.3786 0.035 Uiso 1 1 calc R U . . .
H31B H -0.4577 -0.2241 -0.3661 0.035 Uiso 1 1 calc R U . . .
C32 C -0.4139(17) -0.2252(17) -0.4268(4) 0.026(4) Uani 1 1 d . . . . .
O6 O -0.8786(10) -0.6069(10) -0.1814(3) 0.022(2) Uani 1 1 d . U . . .
O7 O -1.0528(14) -0.8039(11) -0.2040(3) 0.039(3) Uani 1 1 d . . . . .
O8 O -1.1475(10) -0.4699(12) -0.3101(3) 0.030(2) Uani 1 1 d . . . . .
O9 O -1.3127(13) -0.7044(15) -0.4586(3) 0.050(3) Uani 1 1 d . . . . .
O10 O -1.5340(14) -0.7857(14) -0.4359(3) 0.051(3) Uani 1 1 d . . . . .
N4 N -1.0322(12) -0.5937(14) -0.2354(3) 0.029(3) Uani 1 1 d . . . . .
H4A H -0.9762 -0.5069 -0.2394 0.034 Uiso 1 1 calc R U . . .
N5 N -1.1716(12) -0.6976(13) -0.3311(3) 0.022(3) Uani 1 1 d . . . . .
H5A H -1.1705 -0.7841 -0.3231 0.026 Uiso 1 1 calc R U . . .
N6 N -0.6450(15) -0.5600(16) -0.4693(4) 0.043(4) Uani 1 1 d . . . . .
H6A H -0.5713 -0.4815 -0.4615 0.051 Uiso 1 1 calc R U . . .
H6B H -0.6609 -0.5601 -0.4967 0.051 Uiso 1 1 calc R U . . .
H6C H -0.6171 -0.6404 -0.4618 0.051 Uiso 1 1 calc R U . . .
C300 C -0.7660(17) -0.7210(18) -0.0799(5) 0.038(4) Uani 1 1 d . . . . .
C33 C -0.7525(18) -0.6144(18) -0.1151(4) 0.034(4) Uani 1 1 d . U . . .
H33 H -0.7874 -0.5293 -0.1067 0.041 Uiso 1 1 calc R U . . .
C34 C -0.5945(19) -0.5737(17) -0.1209(4) 0.031(4) Uani 1 1 d . . . . .
C35 C -0.5159(19) -0.468(2) -0.1482(5) 0.046(5) Uani 1 1 d . . . . .
H35 H -0.5659 -0.4151 -0.1656 0.056 Uiso 1 1 calc R U . . .
C36 C -0.3638(19) -0.449(2) -0.1473(5) 0.054(6) Uani 1 1 d . . . . .
H36 H -0.3103 -0.3797 -0.1654 0.065 Uiso 1 1 calc R U . . .
C37 C -0.279(2) -0.5183(19) -0.1233(5) 0.046(5) Uani 1 1 d . . . . .
H37 H -0.1737 -0.4961 -0.1246 0.055 Uiso 1 1 calc R U . . .
C38 C -0.3561(19) -0.624(2) -0.0965(7) 0.058(6) Uani 1 1 d . . . . .
H38 H -0.3026 -0.6763 -0.0799 0.069 Uiso 1 1 calc R U . . .
C39 C -0.510(2) -0.6495(19) -0.0947(5) 0.044(5) Uani 1 1 d . . . . .
C40 C -0.6215(18) -0.7443(18) -0.0704(4) 0.034(4) Uani 1 1 d . . . . .
C41 C -0.6053(19) -0.8461(18) -0.0429(5) 0.039(4) Uani 1 1 d . . . . .
H41 H -0.5114 -0.8659 -0.0367 0.047 Uiso 1 1 calc R U . . .
C42 C -0.730(2) -0.915(2) -0.0255(5) 0.050(5) Uani 1 1 d . . . . .
H42 H -0.7204 -0.9851 -0.0060 0.060 Uiso 1 1 calc R U . . .
C43 C -0.859(2) -0.898(2) -0.0323(5) 0.050(5) Uani 1 1 d . . . . .
H43 H -0.9386 -0.9535 -0.0173 0.060 Uiso 1 1 calc R U . . .
C44 C -0.893(2) -0.799(2) -0.0612(5) 0.046(5) Uani 1 1 d . . . . .
H44 H -0.9905 -0.7879 -0.0671 0.056 Uiso 1 1 calc R U . . .
C45 C -0.855(2) -0.6969(18) -0.1472(4) 0.040(4) Uani 1 1 d . U . . .
H45A H -0.8137 -0.7747 -0.1572 0.047 Uiso 1 1 calc R U . . .
H45B H -0.9529 -0.7413 -0.1355 0.047 Uiso 1 1 calc R U . . .
C46 C -0.9946(15) -0.6796(16) -0.2072(4) 0.018(3) Uani 1 1 d . U . . .
C47 C -1.1699(14) -0.6516(18) -0.2589(4) 0.026(4) Uani 1 1 d . . . . .
H47 H -1.1923 -0.7584 -0.2598 0.031 Uiso 1 1 calc R U . . .
C48 C -1.1576(14) -0.5936(16) -0.3016(4) 0.019(3) Uani 1 1 d . . . . .
C49 C -1.2993(15) -0.6035(16) -0.2381(4) 0.023(3) Uani 1 1 d . . . . .
H49A H -1.2922 -0.6214 -0.2086 0.028 Uiso 1 1 calc R U . . .
H49B H -1.2836 -0.4991 -0.2416 0.028 Uiso 1 1 calc R U . . .
C50 C -1.4572(17) -0.6783(17) -0.2543(4) 0.028(4) Uani 1 1 d . . . . .
C51 C -1.5576(18) -0.7524(18) -0.2289(5) 0.042(4) Uani 1 1 d . . . . .
H51 H -1.5280 -0.7610 -0.2012 0.050 Uiso 1 1 calc R U . . .
C52 C -1.7063(18) -0.8179(17) -0.2424(5) 0.039(4) Uani 1 1 d . . . . .
H52 H -1.7759 -0.8684 -0.2238 0.047 Uiso 1 1 calc R U . . .
C53 C -1.750(2) -0.808(2) -0.2821(5) 0.049(5) Uani 1 1 d . . . . .
H53 H -1.8458 -0.8610 -0.2921 0.059 Uiso 1 1 calc R U . . .
C54 C -1.6522(16) -0.722(2) -0.3075(5) 0.039(4) Uani 1 1 d . . . . .
H54 H -1.6853 -0.7060 -0.3344 0.047 Uiso 1 1 calc R U . . .
C55 C -1.5102(18) -0.659(2) -0.2945(5) 0.044(5) Uani 1 1 d . . . . .
H55 H -1.4441 -0.6015 -0.3127 0.053 Uiso 1 1 calc R U . . .
C56 C -1.1881(15) -0.6760(15) -0.3743(4) 0.022(3) Uani 1 1 d . . . . .
H56 H -1.1990 -0.5764 -0.3779 0.026 Uiso 1 1 calc R U . . .
C57 C -1.0470(14) -0.6856(17) -0.3965(4) 0.023(3) Uani 1 1 d . . . . .
H57A H -1.0288 -0.7810 -0.3917 0.028 Uiso 1 1 calc R U . . .
H57B H -1.0660 -0.6770 -0.4261 0.028 Uiso 1 1 calc R U . . .
C58 C -0.9094(14) -0.5728(17) -0.3832(4) 0.029(4) Uani 1 1 d . . . . .
H58A H -0.8896 -0.5832 -0.3538 0.035 Uiso 1 1 calc R U . . .
H58B H -0.9293 -0.4777 -0.3873 0.035 Uiso 1 1 calc R U . . .
C59 C -0.7684(16) -0.5772(17) -0.4056(4) 0.030(3) Uani 1 1 d . U . . .
H59A H -0.6829 -0.5018 -0.3942 0.036 Uiso 1 1 calc R U . . .
H59B H -0.7458 -0.6708 -0.4008 0.036 Uiso 1 1 calc R U . . .
C60 C -0.7834(15) -0.5566(19) -0.4495(5) 0.037(4) Uani 1 1 d . . . . .
H60A H -0.8674 -0.6329 -0.4613 0.045 Uiso 1 1 calc R U . . .
H60B H -0.8066 -0.4634 -0.4546 0.045 Uiso 1 1 calc R U . . .
C61 C -1.3371(17) -0.7782(19) -0.3895(4) 0.037(4) Uani 1 1 d . . . . .
H61A H -1.3237 -0.8766 -0.3898 0.044 Uiso 1 1 calc R U . . .
H61B H -1.4132 -0.7759 -0.3694 0.044 Uiso 1 1 calc R U . . .
C62 C -1.3986(17) -0.7496(17) -0.4305(4) 0.029(4) Uani 1 1 d . U . . .
O11 O -1.2428(11) -0.7180(11) -0.8179(3) 0.034(3) Uani 1 1 d . . . . .
O12 O -1.0924(11) -0.8575(11) -0.7958(3) 0.032(3) Uani 1 1 d . . . . .
O13 O -0.9463(11) -0.4448(10) -0.7018(3) 0.027(2) Uani 1 1 d . . . . .
O14 O -0.7686(13) -0.4476(11) -0.5645(3) 0.039(3) Uani 1 1 d . . . . .
O15 O -0.5855(11) -0.5560(12) -0.5551(3) 0.035(3) Uani 1 1 d . . . . .
N7 N -1.0623(13) -0.6308(12) -0.7730(3) 0.023(3) Uani 1 1 d . . . . .
H7 H -1.1051 -0.5593 -0.7723 0.027 Uiso 1 1 calc R U . . .
N8 N -0.9043(11) -0.6484(13) -0.6772(3) 0.021(3) Uani 1 1 d . . . . .
H8 H -0.8930 -0.7336 -0.6833 0.026 Uiso 1 1 calc R U . . .
N9 N -1.4328(13) -0.7635(14) -0.5370(3) 0.028(3) Uani 1 1 d . . . . .
H9A H -1.4225 -0.7337 -0.5106 0.033 Uiso 1 1 calc R U . . .
H9B H -1.4548 -0.8608 -0.5381 0.033 Uiso 1 1 calc R U . . .
H9C H -1.5080 -0.7330 -0.5498 0.033 Uiso 1 1 calc R U . . .
C200 C -1.2956(14) -0.7528(17) -0.9085(4) 0.026(4) Uani 1 1 d . . . . .
C63 C -1.4100(17) -0.7958(18) -0.8767(4) 0.035(4) Uani 1 1 d . U . . .
H63 H -1.4621 -0.7192 -0.8713 0.042 Uiso 1 1 calc R U . . .
C64 C -1.5176(15) -0.9317(16) -0.8953(4) 0.026(3) Uani 1 1 d . . . . .
C65 C -1.6438(17) -1.009(2) -0.8809(4) 0.044(5) Uani 1 1 d . . . . .
H65 H -1.6835 -0.9815 -0.8570 0.053 Uiso 1 1 calc R U . . .
C66 C -1.720(2) -1.141(2) -0.9043(6) 0.052(5) Uani 1 1 d . . . . .
H66 H -1.8099 -1.2008 -0.8947 0.063 Uiso 1 1 calc R U . . .
C67 C -1.6649(19) -1.1762(19) -0.9387(5) 0.040(4) Uani 1 1 d . . . . .
H67 H -1.7144 -1.2622 -0.9528 0.049 Uiso 1 1 calc R U . . .
C68 C -1.5393(19) -1.091(2) -0.9535(5) 0.045(5) Uani 1 1 d . . . . .
H68 H -1.5019 -1.1170 -0.9780 0.054 Uiso 1 1 calc R U . . .
C69 C -1.4624(17) -0.9616(18) -0.9325(4) 0.032(4) Uani 1 1 d . . . . .
C70 C -1.3239(17) -0.8555(19) -0.9401(5) 0.036(4) Uani 1 1 d . U . . .
C71 C -1.2282(18) -0.838(2) -0.9738(5) 0.042(4) Uani 1 1 d . U . . .
H71 H -1.2460 -0.9077 -0.9949 0.050 Uiso 1 1 calc R U . . .
C72 C -1.113(2) -0.720(2) -0.9754(7) 0.062(5) Uani 1 1 d . U . . .
H72 H -1.0525 -0.7051 -0.9984 0.075 Uiso 1 1 calc R U . . .
C73 C -1.0803(17) -0.616(2) -0.9423(6) 0.050(4) Uani 1 1 d . U . . .
H73 H -0.9972 -0.5352 -0.9430 0.060 Uiso 1 1 calc R U . . .
C74 C -1.1739(16) -0.638(2) -0.9088(6) 0.047(4) Uani 1 1 d . U . . .
H74 H -1.1521 -0.5723 -0.8865 0.057 Uiso 1 1 calc R U . . .
C75 C -1.3451(17) -0.8472(17) -0.8373(4) 0.034(4) Uani 1 1 d . U . . .
H75A H -1.4263 -0.8908 -0.8191 0.041 Uiso 1 1 calc R U . . .
H75B H -1.2897 -0.9192 -0.8436 0.041 Uiso 1 1 calc R U . . .
C76 C -1.1248(16) -0.7483(17) -0.7962(4) 0.028(3) Uani 1 1 d . U . . .
C77 C -0.9226(14) -0.6234(19) -0.7492(4) 0.030(4) Uani 1 1 d . . . . .
H77 H -0.9086 -0.7224 -0.7471 0.036 Uiso 1 1 calc R U . . .
C78 C -0.9292(15) -0.5679(15) -0.7075(4) 0.021(3) Uani 1 1 d . U . . .
C79 C -0.7903(15) -0.5311(16) -0.7716(4) 0.026(3) Uani 1 1 d . U . . .
H79A H -0.7869 -0.5757 -0.7985 0.031 Uiso 1 1 calc R U . . .
H79B H -0.8090 -0.4359 -0.7763 0.031 Uiso 1 1 calc R U . . .
C80 C -0.6436(16) -0.5109(18) -0.7505(5) 0.034(4) Uani 1 1 d . . . . .
C81 C -0.5399(19) -0.596(2) -0.7609(5) 0.053(5) Uani 1 1 d . . . . .
H81 H -0.5702 -0.6695 -0.7811 0.063 Uiso 1 1 calc R U . . .
C82 C -0.407(2) -0.575(3) -0.7430(7) 0.073(7) Uani 1 1 d . . . . .
H82 H -0.3423 -0.6319 -0.7506 0.087 Uiso 1 1 calc R U . . .
C83 C -0.357(2) -0.468(3) -0.7129(7) 0.071(7) Uani 1 1 d . . . . .
H83 H -0.2564 -0.4474 -0.7025 0.085 Uiso 1 1 calc R U . . .
C84 C -0.451(2) -0.395(3) -0.6987(5) 0.063(7) Uani 1 1 d . . . . .
H84 H -0.4207 -0.3312 -0.6762 0.075 Uiso 1 1 calc R U . . .
C85 C -0.5937(16) -0.4145(18) -0.7180(5) 0.034(4) Uani 1 1 d . . . . .
H85 H -0.6585 -0.3604 -0.7086 0.041 Uiso 1 1 calc R U . . .
C86 C -0.8938(13) -0.6068(15) -0.6335(4) 0.020(3) Uani 1 1 d . . . . .
H86 H -0.8930 -0.5032 -0.6321 0.023 Uiso 1 1 calc R U . . .
C87 C -1.0292(16) -0.6894(18) -0.6114(4) 0.029(4) Uani 1 1 d . . . . .
H87A H -1.0098 -0.6721 -0.5818 0.035 Uiso 1 1 calc R U . . .
H87B H -1.0434 -0.7930 -0.6166 0.035 Uiso 1 1 calc R U . . .
C88 C -1.1722(17) -0.6480(19) -0.6243(4) 0.034(4) Uani 1 1 d . . . . .
H88A H -1.1585 -0.5446 -0.6188 0.041 Uiso 1 1 calc R U . . .
H88B H -1.1912 -0.6644 -0.6540 0.041 Uiso 1 1 calc R U . . .
C89 C -1.3063(16) -0.7314(18) -0.6025(4) 0.030(4) Uani 1 1 d . . . . .
H89A H -1.3192 -0.8348 -0.6078 0.036 Uiso 1 1 calc R U . . .
H89B H -1.3968 -0.7056 -0.6138 0.036 Uiso 1 1 calc R U . . .
C90 C -1.2930(15) -0.7042(18) -0.5571(4) 0.030(4) Uani 1 1 d . . . . .
H90A H -1.2145 -0.7468 -0.5451 0.036 Uiso 1 1 calc R U . . .
H90B H -1.2611 -0.5998 -0.5519 0.036 Uiso 1 1 calc R U . . .
C91 C -0.7454(14) -0.6213(15) -0.6147(4) 0.018(3) Uani 1 1 d . . . . .
H91A H -0.7528 -0.7238 -0.6098 0.022 Uiso 1 1 calc R U . . .
H91B H -0.6667 -0.5875 -0.6344 0.022 Uiso 1 1 calc R U . . .
C92 C -0.6982(16) -0.5404(16) -0.5757(4) 0.027(3) Uani 1 1 d . U . . .
O16 O -0.2445(11) -0.2195(12) -0.8164(3) 0.036(3) Uani 1 1 d . . . . .
O17 O -0.0873(12) -0.3543(11) -0.7963(3) 0.031(2) Uani 1 1 d . . . . .
O18 O 0.0529(11) 0.0535(11) -0.7002(3) 0.028(2) Uani 1 1 d . . . . .
O19 O 0.4324(11) -0.0516(12) -0.5567(3) 0.038(3) Uani 1 1 d . . . . .
O20 O 0.2452(14) 0.0539(12) -0.5625(3) 0.046(3) Uani 1 1 d . . . . .
N10 N -0.0667(12) -0.1319(12) -0.7708(3) 0.021(3) Uani 1 1 d . . . . .
H10A H -0.1128 -0.0633 -0.7687 0.025 Uiso 1 1 calc R U . . .
N11 N 0.0966(11) -0.1489(13) -0.6752(3) 0.023(3) Uani 1 1 d . . . . .
H11A H 0.1079 -0.2342 -0.6812 0.028 Uiso 1 1 calc R U . . .
N12 N -0.4365(13) -0.2657(14) -0.5359(3) 0.028(3) Uani 1 1 d . . . . .
H12A H -0.4297 -0.2363 -0.5095 0.034 Uiso 1 1 calc R U . . .
H12B H -0.4618 -0.3631 -0.5371 0.034 Uiso 1 1 calc R U . . .
H12C H -0.5077 -0.2323 -0.5497 0.034 Uiso 1 1 calc R U . . .
C93 C -0.4016(17) -0.2915(18) -0.8768(4) 0.034(4) Uani 1 1 d . . . . .
H93 H -0.4523 -0.2140 -0.8713 0.040 Uiso 1 1 calc R U . . .
C94 C -0.5116(17) -0.4250(17) -0.8968(4) 0.032(4) Uani 1 1 d . . . . .
C95 C -0.6414(17) -0.501(2) -0.8837(5) 0.043(5) Uani 1 1 d . . . . .
H95 H -0.6811 -0.4771 -0.8593 0.052 Uiso 1 1 calc R U . . .
C96 C -0.720(2) -0.623(2) -0.9093(6) 0.051(5) Uani 1 1 d . . . . .
H96 H -0.8125 -0.6818 -0.9010 0.062 Uiso 1 1 calc R U . . .
C97 C -0.665(2) -0.655(2) -0.9434(6) 0.055(5) Uani 1 1 d . . . . .
H97 H -0.7160 -0.7389 -0.9582 0.066 Uiso 1 1 calc R U . . .
C98 C -0.537(2) -0.569(2) -0.9577(6) 0.057(6) Uani 1 1 d . . . . .
H98 H -0.5020 -0.5887 -0.9833 0.068 Uiso 1 1 calc R U . . .
C99 C -0.4567(17) -0.4501(19) -0.9341(4) 0.034(4) Uani 1 1 d . . . . .
C100 C -0.3154(17) -0.348(2) -0.9400(5) 0.039(4) Uani 1 1 d . U . . .
C101 C -0.2193(17) -0.331(2) -0.9735(5) 0.043(4) Uani 1 1 d . U . . .
H101 H -0.2419 -0.3966 -0.9957 0.051 Uiso 1 1 calc R U . . .
C102 C -0.095(2) -0.219(3) -0.9731(7) 0.071(6) Uani 1 1 d . U . . .
H102 H -0.0295 -0.2078 -0.9950 0.085 Uiso 1 1 calc R U . . .
C103 C -0.0623(18) -0.115(2) -0.9386(6) 0.056(4) Uani 1 1 d . U . . .
H103 H 0.0229 -0.0357 -0.9384 0.068 Uiso 1 1 calc R U . . .
C104 C -0.1577(17) -0.136(2) -0.9067(6) 0.048(4) Uani 1 1 d . U . . .
H104 H -0.1358 -0.0727 -0.8838 0.058 Uiso 1 1 calc R U . . .
C105 C -0.2843(15) -0.2473(18) -0.9082(4) 0.030(3) Uani 1 1 d . U . . .
C106 C -0.3410(17) -0.3461(17) -0.8371(4) 0.034(4) Uani 1 1 d . U . . .
H10B H -0.4244 -0.3927 -0.8199 0.041 Uiso 1 1 calc R U . . .
H10C H -0.2832 -0.4162 -0.8433 0.041 Uiso 1 1 calc R U . . .
C107 C -0.1250(17) -0.2480(17) -0.7951(4) 0.025(3) Uani 1 1 d . . . . .
C108 C 0.0751(15) -0.1240(17) -0.7481(4) 0.026(3) Uani 1 1 d . U . . .
H108 H 0.0897 -0.2229 -0.7462 0.031 Uiso 1 1 calc R U . . .
C109 C 0.0701(14) -0.0682(16) -0.7058(4) 0.022(3) Uani 1 1 d . . . . .
C110 C 0.2039(15) -0.0321(17) -0.7708(4) 0.026(3) Uani 1 1 d . . . . .
H11B H 0.2066 -0.0770 -0.7977 0.031 Uiso 1 1 calc R U . . .
H11C H 0.1840 0.0626 -0.7756 0.031 Uiso 1 1 calc R U . . .
C111 C 0.3534(16) -0.0101(17) -0.7498(4) 0.029(4) Uani 1 1 d . . . . .
C112 C 0.453(2) -0.100(2) -0.7602(5) 0.051(5) Uani 1 1 d . . . . .
H112 H 0.4202 -0.1737 -0.7802 0.061 Uiso 1 1 calc R U . . .
C113 C 0.5872(19) -0.081(3) -0.7423(6) 0.063(6) Uani 1 1 d . . . . .
H113 H 0.6483 -0.1428 -0.7487 0.076 Uiso 1 1 calc R U . . .
C114 C 0.6405(19) 0.032(3) -0.7136(7) 0.064(6) Uani 1 1 d . . . . .
H114 H 0.7423 0.0553 -0.7041 0.076 Uiso 1 1 calc R U . . .
C115 C 0.5483(19) 0.106(3) -0.6998(5) 0.060(7) Uani 1 1 d . . . . .
H115 H 0.5799 0.1724 -0.6778 0.072 Uiso 1 1 calc R U . . .
C116 C 0.4042(18) 0.0855(19) -0.7182(5) 0.039(4) Uani 1 1 d . . . . .
H116 H 0.3397 0.1393 -0.7084 0.047 Uiso 1 1 calc R U . . .
C117 C 0.1086(14) -0.1062(15) -0.6317(4) 0.018(3) Uani 1 1 d . U . . .
H117 H 0.1102 -0.0024 -0.6302 0.022 Uiso 1 1 calc R U . . .
C118 C -0.0237(15) -0.1886(16) -0.6088(4) 0.026(3) Uani 1 1 d . . . . .
H11D H -0.0028 -0.1693 -0.5793 0.031 Uiso 1 1 calc R U . . .
H11E H -0.0370 -0.2923 -0.6135 0.031 Uiso 1 1 calc R U . . .
C119 C -0.1696(17) -0.1486(19) -0.6217(4) 0.034(4) Uani 1 1 d . . . . .
H11F H -0.1578 -0.0457 -0.6159 0.041 Uiso 1 1 calc R U . . .
H11G H -0.1880 -0.1638 -0.6514 0.041 Uiso 1 1 calc R U . . .
C120 C -0.3020(16) -0.2345(18) -0.6004(4) 0.031(4) Uani 1 1 d . . . . .
H12D H -0.3125 -0.3373 -0.6061 0.037 Uiso 1 1 calc R U . . .
H12E H -0.3932 -0.2102 -0.6118 0.037 Uiso 1 1 calc R U . . .
C121 C -0.2929(15) -0.2108(16) -0.5542(4) 0.026(3) Uani 1 1 d . . . . .
H12F H -0.2193 -0.2587 -0.5418 0.031 Uiso 1 1 calc R U . . .
H12G H -0.2567 -0.1071 -0.5481 0.031 Uiso 1 1 calc R U . . .
C122 C 0.2598(14) -0.1229(15) -0.6139(4) 0.019(3) Uani 1 1 d . . . . .
H12H H 0.2507 -0.2254 -0.6083 0.023 Uiso 1 1 calc R U . . .
H12I H 0.3362 -0.0926 -0.6344 0.023 Uiso 1 1 calc R U . . .
C124 C 0.3129(17) -0.0382(17) -0.5754(4) 0.031(4) Uani 1 1 d . . . . .
O100 O -1.1663(13) -0.4250(14) -0.4792(4) 0.046(3) Uani 1 1 d G . . . .
H10D H -1.2408 -0.3983 -0.4908 0.069 Uiso 1 1 d G U . . .
H10E H -1.1972 -0.4780 -0.4584 0.069 Uiso 1 1 d G U . . .
O101 O -0.8854(13) -0.3002(15) -0.5079(3) 0.048(3) Uani 1 1 d G . . . .
H10F H -0.9783 -0.2960 -0.5085 0.072 Uiso 1 1 d G U . . .
H10G H -0.8719 -0.3267 -0.5324 0.072 Uiso 1 1 d G U . . .
O102 O -1.2007(16) -0.9333(15) -0.4838(4) 0.057(4) Uani 1 1 d G . . . .
H10H H -1.1047 -0.9040 -0.4866 0.085 Uiso 1 1 d G U . . .
H10I H -1.2198 -1.0085 -0.4685 0.085 Uiso 1 1 d G U . . .
O103 O 0.090(2) 0.1813(19) -0.5112(5) 0.089(5) Uani 1 1 d G . . . .
H10J H 0.1037 0.2721 -0.5160 0.134 Uiso 1 1 d DG U . . .
H10K H 0.1680 0.1596 -0.5203 0.134 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O1 C15 117.7(10) . . ?
C16 N1 C17 120.0(12) . . ?
C18 N2 C26 124.2(12) . . ?
C3 C2 C7 115.5(16) . . ?
C3 C2 C14 136.8(15) . . ?
C7 C2 C14 107.7(16) . . ?
C4 C3 C2 120.3(17) . . ?
C3 C4 C5 120.7(18) . . ?
C6 C5 C4 120.6(18) . . ?
C5 C6 C7 122(2) . . ?
C6 C7 C2 120.4(18) . . ?
C6 C7 C8 129.5(16) . . ?
C2 C7 C8 110.1(15) . . ?
C13 C8 C9 119.8(16) . . ?
C13 C8 C7 105.9(13) . . ?
C9 C8 C7 134.3(15) . . ?
C10 C9 C8 116.5(18) . . ?
C9 C10 C11 122.9(18) . . ?
C12 C11 C10 121.4(17) . . ?
C11 C12 C13 117.4(18) . . ?
C12 C13 C8 121.8(17) . . ?
C12 C13 C14 125.9(16) . . ?
C8 C13 C14 112.2(14) . . ?
C2 C14 C13 104.1(13) . . ?
C2 C14 C15 111.1(12) . . ?
C13 C14 C15 118.4(14) . . ?
O1 C15 C14 108.2(12) . . ?
O2 C16 N1 127.9(13) . . ?
O2 C16 O1 122.1(12) . . ?
N1 C16 O1 110.0(12) . . ?
N1 C17 C18 111.8(12) . . ?
N1 C17 C19 106.3(11) . . ?
C18 C17 C19 107.0(11) . . ?
O3 C18 N2 122.6(12) . . ?
O3 C18 C17 122.8(12) . . ?
N2 C18 C17 114.5(13) . . ?
C20 C19 C17 114.7(11) . . ?
C21 C20 C25 116.2(14) . . ?
C21 C20 C19 123.6(14) . . ?
C25 C20 C19 119.9(14) . . ?
C20 C21 C22 121.4(16) . . ?
C23 C22 C21 121.6(18) . . ?
C22 C23 C24 119.0(17) . . ?
C23 C24 C25 120.6(17) . . ?
C24 C25 C20 120.8(16) . . ?
N2 C26 C31 108.2(12) . . ?
N2 C26 C27 112.5(11) . . ?
C31 C26 C27 113.5(11) . . ?
C28 C27 C26 111.8(13) . . ?
C27 C28 C29 112.3(14) . . ?
C30 C29 C28 111.1(16) . . ?
C29 C30 N3 113.3(17) . . ?
C32 C31 C26 112.2(12) . . ?
O5 C32 O4 122.4(14) . . ?
O5 C32 C31 119.8(14) . . ?
O4 C32 C31 117.7(13) . . ?
C46 O6 C45 110.8(11) . . ?
C46 N4 C47 116.2(13) . . ?
C48 N5 C56 125.2(12) . . ?
C44 C300 C40 121.3(16) . . ?
C44 C300 C33 129.7(14) . . ?
C40 C300 C33 108.7(14) . . ?
C34 C33 C45 119.7(14) . . ?
C34 C33 C300 102.7(12) . . ?
C45 C33 C300 103.2(13) . . ?
C35 C34 C33 127.2(15) . . ?
C35 C34 C39 119.3(15) . . ?
C33 C34 C39 113.5(14) . . ?
C36 C35 C34 115.3(18) . . ?
C37 C36 C35 127(2) . . ?
C36 C37 C38 117.7(18) . . ?
C39 C38 C37 119.1(18) . . ?
C38 C39 C40 133.6(17) . . ?
C38 C39 C34 121.1(18) . . ?
C40 C39 C34 105.3(15) . . ?
C41 C40 C300 120.4(16) . . ?
C41 C40 C39 130.0(16) . . ?
C300 C40 C39 109.5(14) . . ?
C42 C41 C40 115.5(16) . . ?
C43 C42 C41 127(2) . . ?
C42 C43 C44 123.6(19) . . ?
C300 C44 C43 112.4(17) . . ?
O6 C45 C33 112.1(13) . . ?
O7 C46 N4 125.3(12) . . ?
O7 C46 O6 122.8(12) . . ?
N4 C46 O6 111.9(12) . . ?
N4 C47 C48 110.2(11) . . ?
N4 C47 C49 108.3(11) . . ?
C48 C47 C49 108.6(11) . . ?
O8 C48 N5 121.7(12) . . ?
O8 C48 C47 124.5(12) . . ?
N5 C48 C47 113.6(13) . . ?
C50 C49 C47 115.0(11) . . ?
C51 C50 C55 117.0(15) . . ?
C51 C50 C49 119.8(12) . . ?
C55 C50 C49 122.8(14) . . ?
C50 C51 C52 121.4(16) . . ?
C53 C52 C51 120.0(17) . . ?
C52 C53 C54 119.1(16) . . ?
C55 C54 C53 120.5(15) . . ?
C54 C55 C50 121.5(16) . . ?
N5 C56 C57 111.7(11) . . ?
N5 C56 C61 107.3(11) . . ?
C57 C56 C61 116.4(11) . . ?
C58 C57 C56 113.4(12) . . ?
C57 C58 C59 114.6(12) . . ?
C60 C59 C58 113.2(12) . . ?
N6 C60 C59 110.9(12) . . ?
C62 C61 C56 117.0(13) . . ?
O10 C62 O9 122.5(14) . . ?
O10 C62 C61 116.6(15) . . ?
O9 C62 C61 120.5(14) . . ?
C76 O11 C75 112.8(11) . . ?
C76 N7 C77 119.5(12) . . ?
C78 N8 C86 125.1(12) . . ?
C74 C200 C70 120.6(15) . . ?
C74 C200 C63 129.2(15) . . ?
C70 C200 C63 110.2(13) . . ?
C200 C63 C64 102.9(12) . . ?
C200 C63 C75 112.6(12) . . ?
C64 C63 C75 104.4(13) . . ?
C65 C64 C69 123.3(14) . . ?
C65 C64 C63 128.4(13) . . ?
C69 C64 C63 108.2(13) . . ?
C64 C65 C66 116.6(14) . . ?
C67 C66 C65 121.1(18) . . ?
C66 C67 C68 120.6(17) . . ?
C67 C68 C69 120.5(16) . . ?
C64 C69 C68 117.6(15) . . ?
C64 C69 C70 110.0(13) . . ?
C68 C69 C70 132.2(15) . . ?
C200 C70 C71 120.2(15) . . ?
C200 C70 C69 108.4(13) . . ?
C71 C70 C69 131.2(16) . . ?
C72 C71 C70 119.4(18) . . ?
C71 C72 C73 120.5(18) . . ?
C74 C73 C72 119.1(17) . . ?
C200 C74 C73 120.1(18) . . ?
O11 C75 C63 106.2(12) . . ?
O12 C76 N7 127.1(14) . . ?
O12 C76 O11 126.5(14) . . ?
N7 C76 O11 106.2(12) . . ?
N7 C77 C78 111.2(11) . . ?
N7 C77 C79 109.5(12) . . ?
C78 C77 C79 111.5(12) . . ?
O13 C78 N8 122.0(12) . . ?
O13 C78 C77 120.8(13) . . ?
N8 C78 C77 117.0(13) . . ?
C80 C79 C77 115.3(11) . . ?
C85 C80 C81 114.7(15) . . ?
C85 C80 C79 123.4(13) . . ?
C81 C80 C79 121.8(15) . . ?
C82 C81 C80 122(2) . . ?
C81 C82 C83 121(2) . . ?
C84 C83 C82 120.7(19) . . ?
C83 C84 C85 118.8(19) . . ?
C80 C85 C84 122.3(16) . . ?
N8 C86 C87 111.5(10) . . ?
N8 C86 C91 109.3(10) . . ?
C87 C86 C91 113.7(11) . . ?
C86 C87 C88 113.0(12) . . ?
C89 C88 C87 112.7(13) . . ?
C88 C89 C90 113.1(12) . . ?
N9 C90 C89 113.1(12) . . ?
C92 C91 C86 114.5(11) . . ?
O15 C92 O14 120.4(13) . . ?
O15 C92 C91 120.2(12) . . ?
O14 C92 C91 119.2(13) . . ?
C107 O16 C106 113.0(11) . . ?
C107 N10 C108 118.3(12) . . ?
C109 N11 C117 124.9(12) . . ?
C105 C93 C106 113.2(12) . . ?
C105 C93 C94 102.9(12) . . ?
C106 C93 C94 105.2(13) . . ?
C95 C94 C99 123.2(14) . . ?
C95 C94 C93 128.7(13) . . ?
C99 C94 C93 108.0(14) . . ?
C94 C95 C96 115.9(15) . . ?
C97 C96 C95 121.9(19) . . ?
C96 C97 C98 121.0(17) . . ?
C97 C98 C99 119.2(17) . . ?
C94 C99 C98 118.5(16) . . ?
C94 C99 C100 110.0(14) . . ?
C98 C99 C100 131.4(15) . . ?
C105 C100 C99 109.7(13) . . ?
C105 C100 C101 119.9(16) . . ?
C99 C100 C101 130.1(16) . . ?
C102 C101 C100 119.2(19) . . ?
C101 C102 C103 120.0(19) . . ?
C104 C103 C102 119.0(18) . . ?
C105 C104 C103 119.9(19) . . ?
C104 C105 C100 121.8(15) . . ?
C104 C105 C93 129.0(16) . . ?
C100 C105 C93 109.0(13) . . ?
O16 C106 C93 106.0(13) . . ?
O17 C107 N10 127.5(13) . . ?
O17 C107 O16 126.2(13) . . ?
N10 C107 O16 106.1(13) . . ?
N10 C108 C109 110.3(11) . . ?
N10 C108 C110 109.9(11) . . ?
C109 C108 C110 111.7(11) . . ?
O18 C109 N11 121.9(12) . . ?
O18 C109 C108 120.4(13) . . ?
N11 C109 C108 117.4(13) . . ?
C111 C110 C108 114.9(11) . . ?
C116 C111 C112 115.6(15) . . ?
C116 C111 C110 123.9(13) . . ?
C112 C111 C110 120.3(14) . . ?
C113 C112 C111 121.2(19) . . ?
C112 C113 C114 120.2(19) . . ?
C115 C114 C113 120.5(16) . . ?
C114 C115 C116 119.3(17) . . ?
C111 C116 C115 122.3(16) . . ?
N11 C117 C118 112.0(10) . . ?
N11 C117 C122 107.8(10) . . ?
C118 C117 C122 113.3(11) . . ?
C117 C118 C119 112.4(11) . . ?
C120 C119 C118 112.6(13) . . ?
C119 C120 C121 114.2(12) . . ?
N12 C121 C120 112.5(11) . . ?
C124 C122 C117 113.9(12) . . ?
O19 C124 O20 119.7(13) . . ?
O19 C124 C122 119.0(14) . . ?
O20 C124 C122 121.1(14) . . ?
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 C16 1.376(15) . ?
O1 C15 1.442(17) . ?
O2 C16 1.179(17) . ?
O3 C18 1.212(16) . ?
O4 C32 1.26(2) . ?
O5 C32 1.230(18) . ?
N1 C16 1.347(18) . ?
N1 C17 1.463(17) . ?
N2 C18 1.359(17) . ?
N2 C26 1.446(17) . ?
N3 C30 1.50(2) . ?
C2 C3 1.44(3) . ?
C2 C7 1.45(2) . ?
C2 C14 1.48(2) . ?
C3 C4 1.35(2) . ?
C4 C5 1.40(3) . ?
C5 C6 1.31(3) . ?
C6 C7 1.35(2) . ?
C7 C8 1.45(2) . ?
C8 C13 1.40(2) . ?
C8 C9 1.45(2) . ?
C9 C10 1.32(3) . ?
C10 C11 1.43(3) . ?
C11 C12 1.36(3) . ?
C12 C13 1.38(2) . ?
C13 C14 1.48(2) . ?
C14 C15 1.53(2) . ?
C17 C18 1.501(19) . ?
C17 C19 1.560(19) . ?
C19 C20 1.53(2) . ?
C20 C21 1.35(2) . ?
C20 C25 1.39(2) . ?
C21 C22 1.39(2) . ?
C22 C23 1.32(2) . ?
C23 C24 1.35(3) . ?
C24 C25 1.38(2) . ?
C26 C31 1.538(19) . ?
C26 C27 1.55(2) . ?
C27 C28 1.52(2) . ?
C28 C29 1.57(2) . ?
C29 C30 1.40(3) . ?
C31 C32 1.510(19) . ?
O6 C46 1.381(16) . ?
O6 C45 1.466(17) . ?
O7 C46 1.192(17) . ?
O8 C48 1.209(16) . ?
O9 C62 1.252(18) . ?
O10 C62 1.216(19) . ?
N4 C46 1.339(18) . ?
N4 C47 1.444(17) . ?
N5 C48 1.376(17) . ?
N5 C56 1.444(16) . ?
N6 C60 1.468(18) . ?
C300 C44 1.39(2) . ?
C300 C40 1.43(2) . ?
C300 C33 1.54(2) . ?
C33 C34 1.44(2) . ?
C33 C45 1.48(2) . ?
C34 C35 1.44(2) . ?
C34 C39 1.46(2) . ?
C35 C36 1.37(2) . ?
C36 C37 1.38(2) . ?
C37 C38 1.42(3) . ?
C38 C39 1.39(2) . ?
C39 C40 1.46(2) . ?
C40 C41 1.37(2) . ?
C41 C42 1.33(3) . ?
C42 C43 1.26(3) . ?
C43 C44 1.43(3) . ?
C47 C48 1.513(19) . ?
C47 C49 1.573(18) . ?
C49 C50 1.53(2) . ?
C50 C51 1.34(2) . ?
C50 C55 1.42(2) . ?
C51 C52 1.41(2) . ?
C52 C53 1.36(2) . ?
C53 C54 1.38(2) . ?
C54 C55 1.35(2) . ?
C56 C57 1.547(18) . ?
C56 C61 1.54(2) . ?
C57 C58 1.499(19) . ?
C58 C59 1.535(19) . ?
C59 C60 1.47(2) . ?
C61 C62 1.50(2) . ?
O11 C76 1.372(18) . ?
O11 C75 1.487(18) . ?
O12 C76 1.168(18) . ?
O13 C78 1.254(17) . ?
O14 C92 1.296(18) . ?
O15 C92 1.260(17) . ?
N7 C76 1.354(19) . ?
N7 C77 1.468(17) . ?
N8 C78 1.314(18) . ?
N8 C86 1.488(16) . ?
N9 C90 1.461(17) . ?
C200 C74 1.37(2) . ?
C200 C70 1.41(2) . ?
C200 C63 1.50(2) . ?
C63 C64 1.54(2) . ?
C63 C75 1.54(2) . ?
C64 C65 1.32(2) . ?
C64 C69 1.41(2) . ?
C65 C66 1.49(2) . ?
C66 C67 1.34(3) . ?
C67 C68 1.35(3) . ?
C68 C69 1.43(2) . ?
C69 C70 1.45(2) . ?
C70 C71 1.43(2) . ?
C71 C72 1.35(3) . ?
C72 C73 1.45(3) . ?
C73 C74 1.41(2) . ?
C77 C78 1.484(18) . ?
C77 C79 1.53(2) . ?
C79 C80 1.46(2) . ?
C80 C85 1.40(2) . ?
C80 C81 1.47(2) . ?
C81 C82 1.31(3) . ?
C82 C83 1.40(3) . ?
C83 C84 1.35(3) . ?
C84 C85 1.41(2) . ?
C86 C87 1.519(18) . ?
C86 C91 1.521(17) . ?
C87 C88 1.52(2) . ?
C88 C89 1.51(2) . ?
C89 C90 1.513(18) . ?
C91 C92 1.493(19) . ?
O16 C107 1.372(18) . ?
O16 C106 1.467(18) . ?
O17 C107 1.167(18) . ?
O18 C109 1.241(17) . ?
O19 C124 1.279(18) . ?
O20 C124 1.29(2) . ?
N10 C107 1.358(18) . ?
N10 C108 1.465(17) . ?
N11 C109 1.328(18) . ?
N11 C117 1.482(16) . ?
N12 C121 1.455(17) . ?
C93 C105 1.51(2) . ?
C93 C106 1.55(2) . ?
C93 C94 1.55(2) . ?
C94 C95 1.33(2) . ?
C94 C99 1.40(2) . ?
C95 C96 1.47(2) . ?
C96 C97 1.32(3) . ?
C97 C98 1.37(3) . ?
C98 C99 1.41(2) . ?
C99 C100 1.44(2) . ?
C100 C105 1.40(2) . ?
C100 C101 1.43(2) . ?
C101 C102 1.36(3) . ?
C102 C103 1.49(3) . ?
C103 C104 1.38(2) . ?
C104 C105 1.37(2) . ?
C108 C109 1.502(19) . ?
C108 C110 1.518(19) . ?
C110 C111 1.48(2) . ?
C111 C116 1.38(2) . ?
C111 C112 1.47(2) . ?
C112 C113 1.32(3) . ?
C113 C114 1.42(3) . ?
C114 C115 1.34(3) . ?
C115 C116 1.41(2) . ?
C117 C118 1.511(18) . ?
C117 C122 1.541(18) . ?
C118 C119 1.54(2) . ?
C119 C120 1.50(2) . ?
C120 C121 1.536(18) . ?
C122 C124 1.50(2) . ?
