#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:54:34 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569759.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_1569759
loop_
_publ_author_name
'Rabaud, Dorian'
'Dussart, Paul'
'Ducouret, Guylaine'
'Albouy, Pierre-Antoine'
'Forté, Jérémy'
'Isare, Benjamin'
'Bouteiller, Laurent'
_publ_section_title
;
 Development of furan-2,5-dicarboxylic acid (FDCA)-based organogelators.
;
_journal_issue                   36
_journal_name_full               'Soft matter'
_journal_page_first              6958
_journal_page_last               6967
_journal_paper_doi               10.1039/d3sm00771e
_journal_volume                  19
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C30 H52 N4 O5'
_chemical_formula_sum            'C30 H52 N4 O5'
_chemical_formula_weight         548.75
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                108.404(2)
_cell_angle_beta                 103.569(2)
_cell_angle_gamma                95.911(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5490(4)
_cell_length_b                   13.3560(6)
_cell_length_c                   14.7285(6)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    199.98
_cell_measurement_theta_max      66.50
_cell_measurement_theta_min      3.30
_cell_volume                     1700.38(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      199.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57746
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        66.552
_diffrn_reflns_theta_max         66.552
_diffrn_reflns_theta_min         3.297
_diffrn_source                   microfocus
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0959 before and 0.0396 after correction.
The Ratio of minimum to maximum transmission is 0.8674.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 5261 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(12)
_refine_ls_extinction_coef       0.0063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         11639
_refine_ls_number_restraints     1144
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1047P)²+0.1271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                11272
_reflns_number_total             11639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sm00771e2.cif
_cod_data_source_block           fdc_leuc6amide
_cod_depositor_comments          'Adding full bibliography for 1569759.cif.'
_cod_database_code               1569759
_shelx_shelxl_version_number     2018/3
_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_max   0.928
_shelx_estimated_absorpt_t_min   0.760
_olex2_submission_special_instructions 'No special instructions were received'
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 0.20865(18) 0.33099(15) 0.46798(13) 0.0448(4) Uani 1 1 d . . . . .
O2 O 0.1669(2) 0.3412(3) 0.28329(19) 0.0722(7) Uani 1 1 d . . . . .
O3 O -0.1835(3) 0.5005(2) 0.2450(2) 0.0760(7) Uani 1 1 d . . . . .
O4 O 0.3084(2) 0.3110(2) 0.70938(16) 0.0626(6) Uani 1 1 d . . . . .
O5 O 0.8091(2) 0.5103(3) 0.79768(19) 0.0898(10) Uani 1 1 d . . . . .
N1 N -0.0786(2) 0.3194(2) 0.25466(17) 0.0482(5) Uani 1 1 d . . . . .
H1 H -0.162(5) 0.309(3) 0.277(3) 0.061(9) Uiso 1 1 d . . . . .
N3 N 0.4574(2) 0.3672(2) 0.62849(17) 0.0515(6) Uani 1 1 d D . . . .
H3 H 0.467(4) 0.375(3) 0.567(2) 0.064(10) Uiso 1 1 d D . . . .
N4 N 0.5988(3) 0.5699(3) 0.7599(2) 0.0744(8) Uani 1 1 d D . . . .
H4 H 0.490(3) 0.553(4) 0.738(4) 0.089 Uiso 1 1 d D U . . .
C1 C 0.1946(3) 0.3143(2) 0.5522(2) 0.0445(5) Uani 1 1 d . . . . .
C2 C 0.0512(3) 0.2837(2) 0.5448(2) 0.0502(6) Uani 1 1 d . . . . .
H2 H 0.012934 0.267301 0.593559 0.060 Uiso 1 1 calc R U . . .
C3 C -0.0297(3) 0.2812(2) 0.4508(2) 0.0476(6) Uani 1 1 d . . . . .
H3A H -0.133364 0.262699 0.423557 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0693(3) 0.3102(2) 0.40669(19) 0.0422(5) Uani 1 1 d . . . . .
C5 C 0.0570(3) 0.3249(2) 0.3098(2) 0.0473(6) Uani 1 1 d . . . . .
C6 C -0.1029(3) 0.3400(3) 0.1616(2) 0.0535(6) Uani 1 1 d . U . . .
H6 H -0.014030 0.330931 0.137185 0.064 Uiso 1 1 calc R U . . .
C7 C -0.2349(4) 0.2617(4) 0.0828(3) 0.0792(11) Uani 1 1 d D U . . .
H7A H -0.244424 0.275488 0.019603 0.095 Uiso 1 1 calc R U . . .
H7B H -0.324104 0.276519 0.103769 0.095 Uiso 1 1 calc R U . . .
C8 C -0.2295(7) 0.1436(4) 0.0627(3) 0.1072(17) Uani 1 1 d D U . . .
H8A H -0.216924 0.125914 0.124904 0.129 Uiso 0.5 1 calc R U P A 1
H8B H -0.227408 0.135058 0.128045 0.129 Uiso 0.5 1 calc R U P B 2
C11 C -0.1239(4) 0.4561(3) 0.1816(3) 0.0667(8) Uani 1 1 d D U . . .
C18 C 0.3256(3) 0.3312(2) 0.6365(2) 0.0481(6) Uani 1 1 d . . . . .
C19 C 0.5922(3) 0.3772(3) 0.7052(2) 0.0616(8) Uani 1 1 d . . . . .
H19 H 0.562176 0.354539 0.757521 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6888(3) 0.3006(3) 0.6640(3) 0.0684(9) Uani 1 1 d . U . . .
H20A H 0.712716 0.316734 0.607633 0.082 Uiso 1 1 calc R U . . .
H20B H 0.782162 0.314530 0.716634 0.082 Uiso 1 1 calc R U . . .
C21 C 0.6210(5) 0.1834(4) 0.6287(5) 0.0987(14) Uani 1 1 d D U . . .
H21 H 0.519041 0.170962 0.584552 0.118 Uiso 0.65 1 calc R U P C 1
H21A H 0.531004 0.177556 0.574927 0.118 Uiso 0.35 1 calc R U P D 2
C22 C 0.7113(7) 0.1157(5) 0.5701(7) 0.129(2) Uani 1 1 d . U . . .
H22A H 0.750626 0.154416 0.532191 0.193 Uiso 1 1 calc R U . . .
H22B H 0.792594 0.102035 0.616409 0.193 Uiso 1 1 calc R U . . .
H22C H 0.648809 0.047148 0.523988 0.193 Uiso 1 1 calc R U . . .
C24 C 0.6762(3) 0.4930(3) 0.7566(2) 0.0668(9) Uani 1 1 d . . . . .
C25 C 0.6655(5) 0.6826(4) 0.8107(4) 0.1026(16) Uani 1 1 d D U . . .
H25A H 0.739171 0.688728 0.872972 0.123 Uiso 0.3333 1 calc R U P E 1
H25B H 0.588162 0.721043 0.830632 0.123 Uiso 0.3333 1 calc R U P E 1
H25E H 0.585795 0.724385 0.813123 0.123 Uiso 0.3333 1 calc R U P F 3
H25F H 0.717862 0.692677 0.880429 0.123 Uiso 0.3333 1 calc R U P F 3
H25C H 0.759857 0.692945 0.861310 0.123 Uiso 0.3333 1 calc R U P G 2
H25D H 0.599045 0.724374 0.842440 0.123 Uiso 0.3333 1 calc R U P G 2
N2A N -0.0638(7) 0.5115(5) 0.1336(4) 0.0645(12) Uani 0.7 1 d D U P H 1
H2A H -0.017(7) 0.466(5) 0.088(4) 0.077 Uiso 0.7 1 d D U P I 1
C9A C -0.119(2) 0.1085(19) 0.0121(11) 0.118(5) Uani 0.5 1 d D U P J 1
H9AA H -0.126074 0.135302 -0.043255 0.176 Uiso 0.5 1 calc R U P J 1
H9AB H -0.135439 0.029799 -0.013761 0.176 Uiso 0.5 1 calc R U P J 1
H9AC H -0.020777 0.137028 0.059498 0.176 Uiso 0.5 1 calc R U P J 1
C10A C -0.394(2) 0.0906(14) -0.0144(14) 0.120(5) Uani 0.5 1 d . U P J 1
H10A H -0.467504 0.114218 0.019588 0.180 Uiso 0.5 1 calc R U P J 1
H10B H -0.404624 0.113930 -0.072081 0.180 Uiso 0.5 1 calc R U P J 1
H10C H -0.406943 0.012072 -0.037005 0.180 Uiso 0.5 1 calc R U P J 1
C12A C -0.0794(7) 0.6208(6) 0.1446(5) 0.0763(15) Uani 0.7 1 d D U P H 1
H12A H 0.005375 0.656030 0.130582 0.092 Uiso 0.7 1 calc R U P H 1
H12B H -0.074721 0.659705 0.214983 0.092 Uiso 0.7 1 calc R U P H 1
C13A C -0.2169(10) 0.6331(7) 0.0794(6) 0.0969(19) Uani 0.7 1 d D U P H 1
H13A H -0.220327 0.596428 0.008892 0.116 Uiso 0.7 1 calc R U P H 1
H13B H -0.301950 0.596410 0.091980 0.116 Uiso 0.7 1 calc R U P H 1
C14A C -0.2319(10) 0.7462(7) 0.0944(8) 0.113(3) Uani 0.7 1 d D U P H 1
H14A H -0.147568 0.781304 0.079891 0.136 Uiso 0.7 1 calc R U P H 1
H14B H -0.321645 0.745195 0.043833 0.136 Uiso 0.7 1 calc R U P H 1
C15A C -0.2399(11) 0.8136(7) 0.1908(8) 0.106(2) Uani 0.7 1 d D U P H 1
H15A H -0.151242 0.815364 0.242628 0.127 Uiso 0.7 1 calc R U P H 1
H15B H -0.326389 0.781531 0.205449 0.127 Uiso 0.7 1 calc R U P H 1
C16A C -0.2516(12) 0.9301(7) 0.1966(9) 0.114(3) Uani 0.7 1 d D U P H 1
H16A H -0.165995 0.962293 0.181183 0.136 Uiso 0.7 1 calc R U P H 1
H16B H -0.341443 0.928988 0.146088 0.136 Uiso 0.7 1 calc R U P H 1
C17A C -0.2567(17) 0.9978(9) 0.2983(12) 0.150(5) Uani 0.7 1 d D U P H 1
H17A H -0.264078 1.070932 0.300032 0.224 Uiso 0.7 1 calc R U P H 1
H17B H -0.342311 0.966609 0.313191 0.224 Uiso 0.7 1 calc R U P H 1
H17C H -0.167060 0.999878 0.348246 0.224 Uiso 0.7 1 calc R U P H 1
C23A C 0.6139(15) 0.1569(12) 0.7258(11) 0.123(3) Uani 0.65 1 d D U P K 1
H23A H 0.570182 0.080933 0.706549 0.184 Uiso 0.65 1 calc R U P K 1
H23B H 0.713310 0.171790 0.770607 0.184 Uiso 0.65 1 calc R U P K 1
H23C H 0.553755 0.201842 0.760166 0.184 Uiso 0.65 1 calc R U P K 1
C26A C 0.738(3) 0.741(3) 0.760(2) 0.112(4) Uani 0.3333 1 d D U P L 1
H26A H 0.816793 0.705218 0.738946 0.134 Uiso 0.3333 1 calc R U P L 1
H26B H 0.783528 0.815406 0.806014 0.134 Uiso 0.3333 1 calc R U P L 1
C27A C 0.626(3) 0.7458(19) 0.6667(18) 0.120(4) Uani 0.3333 1 d D U P L 1
H27A H 0.598712 0.671994 0.616689 0.143 Uiso 0.3333 1 calc R U P L 1
H27B H 0.537205 0.762959 0.686654 0.143 Uiso 0.3333 1 calc R U P L 1
C28A C 0.663(3) 0.8209(19) 0.6132(18) 0.134(4) Uani 0.3333 1 d D U P L 1
H28A H 0.711337 0.891874 0.664816 0.161 Uiso 0.3333 1 calc R U P L 1
H28B H 0.569110 0.830288 0.574080 0.161 Uiso 0.3333 1 calc R U P L 1
C29A C 0.759(3) 0.792(3) 0.543(2) 0.138(5) Uani 0.3333 1 d D U P L 1
H29A H 0.760390 0.714213 0.527591 0.165 Uiso 0.3333 1 calc R U P L 1
H29B H 0.860432 0.830708 0.582086 0.165 Uiso 0.3333 1 calc R U P L 1
C30A C 0.727(4) 0.811(3) 0.444(2) 0.137(5) Uani 0.3333 1 d D U P L 1
H30A H 0.800634 0.787550 0.410117 0.205 Uiso 0.3333 1 calc R U P L 1
H30B H 0.629131 0.770961 0.401898 0.205 Uiso 0.3333 1 calc R U P L 1
H30C H 0.729921 0.888327 0.456801 0.205 Uiso 0.3333 1 calc R U P L 1
N2B N -0.1342(16) 0.4775(12) 0.0946(9) 0.063(3) Uani 0.3 1 d D U P H 2
H2B H -0.091(17) 0.414(8) 0.066(10) 0.076 Uiso 0.3 1 d D U P M 2
C9B C -0.0782(19) 0.1167(17) 0.0461(12) 0.113(4) Uani 0.5 1 d D U P J 2
H9BA H 0.001868 0.175339 0.092667 0.169 Uiso 0.5 1 calc R U P J 2
H9BB H -0.063795 0.049687 0.057761 0.169 Uiso 0.5 1 calc R U P J 2
H9BC H -0.078748 0.108264 -0.022582 0.169 Uiso 0.5 1 calc R U P J 2
C10B C -0.341(2) 0.0503(16) -0.0110(17) 0.136(6) Uani 0.5 1 d . U P J 2
H10D H -0.309145 -0.016393 -0.008020 0.204 Uiso 0.5 1 calc R U P J 2
H10E H -0.435014 0.052945 0.004384 0.204 Uiso 0.5 1 calc R U P J 2
H10F H -0.351591 0.052664 -0.078070 0.204 Uiso 0.5 1 calc R U P J 2
C12B C -0.197(2) 0.5659(14) 0.0810(11) 0.087(3) Uani 0.3 1 d D U P H 2
H12C H -0.299144 0.555578 0.084410 0.104 Uiso 0.3 1 calc R U P H 2
H12D H -0.199137 0.566367 0.013569 0.104 Uiso 0.3 1 calc R U P H 2
C13B C -0.116(3) 0.6711(14) 0.1553(15) 0.101(4) Uani 0.3 1 d D U P H 2
H13C H -0.012765 0.661883 0.169519 0.121 Uiso 0.3 1 calc R U P H 2
H13D H -0.145562 0.672806 0.215839 0.121 Uiso 0.3 1 calc R U P H 2
C14B C -0.105(4) 0.7875(19) 0.159(3) 0.164(8) Uani 0.3 1 d D U P H 2
H14C H 0.000510 0.819688 0.181473 0.196 Uiso 0.3 1 calc R U P H 2
H14D H -0.143109 0.784824 0.089851 0.196 Uiso 0.3 1 calc R U P H 2
C15B C -0.172(3) 0.859(2) 0.217(2) 0.136(7) Uani 0.3 1 d D U P H 2
H15C H -0.089983 0.921728 0.247517 0.163 Uiso 0.3 1 calc R U P H 2
H15D H -0.170443 0.828334 0.269684 0.163 Uiso 0.3 1 calc R U P H 2
C16B C -0.298(3) 0.919(2) 0.228(3) 0.143(8) Uani 0.3 1 d D U P H 2
H16C H -0.366709 0.910282 0.163320 0.171 Uiso 0.3 1 calc R U P H 2
H16D H -0.351249 0.899605 0.272031 0.171 Uiso 0.3 1 calc R U P H 2
C17B C -0.199(3) 1.026(2) 0.277(2) 0.124(7) Uani 0.3 1 d D U P H 2
H17D H -0.257898 1.081657 0.292309 0.186 Uiso 0.3 1 calc R U P H 2
H17E H -0.129636 1.028272 0.338203 0.186 Uiso 0.3 1 calc R U P H 2
H17F H -0.144853 1.038781 0.231198 0.186 Uiso 0.3 1 calc R U P H 2
C23B C 0.565(3) 0.125(2) 0.683(2) 0.115(5) Uani 0.35 1 d D U P K 2
H23D H 0.527707 0.049765 0.640155 0.173 Uiso 0.35 1 calc R U P K 2
H23E H 0.643782 0.129328 0.741339 0.173 Uiso 0.35 1 calc R U P K 2
H23F H 0.485260 0.156541 0.705570 0.173 Uiso 0.35 1 calc R U P K 2
C26B C 0.689(3) 0.7128(17) 0.7166(16) 0.119(4) Uani 0.3333 1 d D U P L 2
H26C H 0.744955 0.662011 0.682880 0.142 Uiso 0.3333 1 calc R U P L 2
H26D H 0.591210 0.700414 0.668798 0.142 Uiso 0.3333 1 calc R U P L 2
C27B C 0.768(2) 0.8282(14) 0.7382(16) 0.122(4) Uani 0.3333 1 d D U P L 2
H27C H 0.703409 0.881511 0.748024 0.146 Uiso 0.3333 1 calc R U P L 2
H27D H 0.858507 0.851955 0.795037 0.146 Uiso 0.3333 1 calc R U P L 2
C28B C 0.800(3) 0.801(2) 0.6376(16) 0.133(4) Uani 0.3333 1 d D U P L 2
H28C H 0.878471 0.861948 0.649107 0.159 Uiso 0.3333 1 calc R U P L 2
H28D H 0.850935 0.739314 0.635082 0.159 Uiso 0.3333 1 calc R U P L 2
C29B C 0.715(3) 0.774(3) 0.529(2) 0.135(5) Uani 0.3333 1 d D U P L 2
H29C H 0.620078 0.797963 0.521736 0.162 Uiso 0.3333 1 calc R U P L 2
H29D H 0.699403 0.696007 0.489733 0.162 Uiso 0.3333 1 calc R U P L 2
C30B C 0.826(6) 0.841(4) 0.501(5) 0.21(3) Uani 0.3333 1 d D . P L 2
H30D H 0.788621 0.832997 0.430724 0.320 Uiso 0.3333 1 calc R U P L 2
H30E H 0.841179 0.916521 0.542992 0.320 Uiso 0.3333 1 calc R U P L 2
H30F H 0.919532 0.815812 0.511382 0.320 Uiso 0.3333 1 calc R U P L 2
C26C C 0.764(2) 0.727(2) 0.771(2) 0.103(4) Uani 0.3333 1 d D U P L 3
H26E H 0.840075 0.682975 0.761970 0.124 Uiso 0.3333 1 calc R U P L 3
H26F H 0.812348 0.800566 0.816679 0.124 Uiso 0.3333 1 calc R U P L 3
C27C C 0.683(2) 0.7307(17) 0.6717(15) 0.102(4) Uani 0.3333 1 d D U P L 3
H27E H 0.641866 0.654872 0.628044 0.122 Uiso 0.3333 1 calc R U P L 3
H27F H 0.597498 0.764158 0.682964 0.122 Uiso 0.3333 1 calc R U P L 3
C28C C 0.745(3) 0.782(2) 0.6105(18) 0.121(4) Uani 0.3333 1 d D U P L 3
H28E H 0.830896 0.749296 0.599610 0.145 Uiso 0.3333 1 calc R U P L 3
H28F H 0.784994 0.858280 0.653750 0.145 Uiso 0.3333 1 calc R U P L 3
C29C C 0.663(3) 0.784(3) 0.511(2) 0.130(5) Uani 0.3333 1 d D U P L 3
H29E H 0.592701 0.834098 0.518054 0.156 Uiso 0.3333 1 calc R U P L 3
H29F H 0.609207 0.711839 0.465135 0.156 Uiso 0.3333 1 calc R U P L 3
C30C C 0.788(5) 0.826(4) 0.474(4) 0.131(6) Uani 0.3333 1 d D U P L 3
H30G H 0.746689 0.830438 0.408301 0.197 Uiso 0.3333 1 calc R U P L 3
H30H H 0.840147 0.896868 0.521299 0.197 Uiso 0.3333 1 calc R U P L 3
H30I H 0.856511 0.775661 0.468835 0.197 Uiso 0.3333 1 calc R U P L 3
O6 O 0.92785(18) 0.51573(14) 0.60788(13) 0.0419(4) Uani 1 1 d . . . . .
O7 O 0.6359(2) 0.44360(18) 0.51882(14) 0.0547(5) Uani 1 1 d . . . . .
O8 O 0.6366(2) 0.25670(19) 0.27961(18) 0.0636(6) Uani 1 1 d . . . . .
O9 O 1.3014(2) 0.5822(2) 0.74979(18) 0.0644(6) Uani 1 1 d . . . . .
O10 O 1.0687(4) 0.4415(3) 0.9798(2) 0.0891(9) Uani 1 1 d . . . . .
N5 N 0.6575(2) 0.4687(2) 0.37733(16) 0.0475(5) Uani 1 1 d D . . . .
H5 H 0.725(4) 0.486(3) 0.344(3) 0.061(9) Uiso 1 1 d D . . . .
N7 N 1.0955(2) 0.5291(2) 0.78787(17) 0.0496(5) Uani 1 1 d D . . . .
H7 H 0.991(3) 0.517(3) 0.771(3) 0.067(10) Uiso 1 1 d D . . . .
C31 C 1.0757(3) 0.5531(2) 0.6322(2) 0.0463(5) Uani 1 1 d . . . . .
C32 C 1.1085(3) 0.5821(2) 0.5587(2) 0.0520(6) Uani 1 1 d . . . . .
H32 H 1.203135 0.610963 0.557828 0.062 Uiso 1 1 calc R U . . .
C33 C 0.9753(3) 0.5613(2) 0.4833(2) 0.0489(6) Uani 1 1 d . . . . .
H33 H 0.962644 0.573331 0.421941 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8687(3) 0.5206(2) 0.51633(18) 0.0419(5) Uani 1 1 d . . . . .
C35 C 0.7099(3) 0.4745(2) 0.47194(18) 0.0421(5) Uani 1 1 d . . . . .
C36 C 0.5119(3) 0.4071(3) 0.3180(2) 0.0502(6) Uani 1 1 d . . . . .
H36 H 0.445428 0.417017 0.362138 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4523(4) 0.4488(4) 0.2346(3) 0.0713(9) Uani 1 1 d . U . . .
H37A H 0.352069 0.407407 0.196425 0.086 Uiso 1 1 calc R U . . .
H37B H 0.514552 0.435560 0.188537 0.086 Uiso 1 1 calc R U . . .
C38 C 0.4465(5) 0.5683(5) 0.2706(4) 0.0978(14) Uani 1 1 d D U . . .
H38 H 0.544376 0.614048 0.312253 0.117 Uiso 0.5 1 calc R U P N 1
H38A H 0.551510 0.605426 0.301574 0.117 Uiso 0.5 1 calc R U P O 2
C41 C 0.5202(3) 0.2884(3) 0.2796(2) 0.0553(7) Uani 1 1 d . . . . .
C48 C 1.1675(3) 0.5558(2) 0.7287(2) 0.0477(6) Uani 1 1 d . . . . .
C49 C 1.1665(3) 0.5426(3) 0.8914(2) 0.0562(7) Uani 1 1 d . . . . .
H49 H 1.275064 0.554341 0.901687 0.067 Uiso 1 1 calc R U . . .
C50 C 1.1314(4) 0.6416(3) 0.9620(2) 0.0635(8) Uani 1 1 d . . . . .
H50A H 1.173474 0.645322 1.031383 0.076 Uiso 1 1 calc R U . . .
H50B H 1.023483 0.632520 0.949199 0.076 Uiso 1 1 calc R U . . .
C51 C 1.1889(5) 0.7485(3) 0.9530(3) 0.0802(10) Uani 1 1 d . . . . .
H51 H 1.160790 0.739763 0.880695 0.096 Uiso 1 1 calc R U . . .
C52 C 1.3548(6) 0.7793(5) 0.9927(5) 0.1117(18) Uani 1 1 d . . . . .
H52A H 1.388024 0.847825 0.985934 0.167 Uiso 1 1 calc R U . . .
H52B H 1.384815 0.786774 1.063273 0.167 Uiso 1 1 calc R U . . .
H52C H 1.398859 0.723349 0.954709 0.167 Uiso 1 1 calc R U . . .
C53 C 1.1153(7) 0.8368(4) 1.0076(4) 0.1078(16) Uani 1 1 d . . . . .
H53A H 1.008435 0.814870 0.980537 0.162 Uiso 1 1 calc R U . . .
H53B H 1.143448 0.847846 1.078981 0.162 Uiso 1 1 calc R U . . .
H53C H 1.147298 0.903973 0.998101 0.162 Uiso 1 1 calc R U . . .
C54 C 1.1206(4) 0.4405(3) 0.9110(3) 0.0660(8) Uani 1 1 d D U . . .
N6A N 0.3915(18) 0.2139(18) 0.241(2) 0.066(3) Uani 0.5 1 d D U P P 1
H6A H 0.308(10) 0.249(9) 0.257(9) 0.080 Uiso 0.5 1 d D U P Q 1
N8A N 1.1302(6) 0.3484(4) 0.8444(4) 0.0672(11) Uani 0.75 1 d D U P R 1
H8AA H 1.201(6) 0.354(5) 0.808(5) 0.081 Uiso 0.75 1 d D U P S 1
C39A C 0.396(3) 0.5820(15) 0.1645(13) 0.120(5) Uani 0.5 1 d D U P T 1
H39A H 0.473729 0.569732 0.131201 0.180 Uiso 0.5 1 calc R U P T 1
H39B H 0.306005 0.529715 0.123282 0.180 Uiso 0.5 1 calc R U P T 1
H39C H 0.377873 0.654965 0.173842 0.180 Uiso 0.5 1 calc R U P T 1
C40A C 0.3318(18) 0.586(2) 0.3239(15) 0.121(5) Uani 0.5 1 d D U P T 1
H40A H 0.327884 0.662996 0.347072 0.181 Uiso 0.5 1 calc R U P T 1
H40B H 0.236213 0.545172 0.278443 0.181 Uiso 0.5 1 calc R U P T 1
H40C H 0.355629 0.562547 0.381270 0.181 Uiso 0.5 1 calc R U P T 1
C43A C 0.3718(9) 0.0486(6) 0.2743(7) 0.098(2) Uani 0.3333 1 d D U P P 1
H43A H 0.457382 0.084467 0.333576 0.118 Uiso 0.3333 1 calc R U P P 1
H43B H 0.378115 -0.028238 0.247364 0.118 Uiso 0.3333 1 calc R U P P 1
C44A C 0.223(2) 0.057(2) 0.308(2) 0.093(5) Uani 0.3333 1 d D U P P 1
H44A H 0.215484 0.134305 0.330134 0.112 Uiso 0.3333 1 calc R U P P 1
H44B H 0.139491 0.019145 0.248355 0.112 Uiso 0.3333 1 calc R U P P 1
C45A C 0.203(3) 0.015(2) 0.391(2) 0.133(6) Uani 0.3333 1 d D U P P 1
H45A H 0.250906 0.071716 0.456921 0.160 Uiso 0.3333 1 calc R U P P 1
H45B H 0.096629 -0.001215 0.384909 0.160 Uiso 0.3333 1 calc R U P P 1
C46A C 0.264(3) -0.081(2) 0.386(3) 0.139(6) Uani 0.3333 1 d D U P P 1
H46A H 0.368046 -0.059592 0.425754 0.167 Uiso 0.3333 1 calc R U P P 1
H46B H 0.259725 -0.120331 0.315807 0.167 Uiso 0.3333 1 calc R U P P 1
C47A C 0.178(5) -0.158(3) 0.426(3) 0.159(8) Uani 0.3333 1 d D U P P 1
H47A H 0.222747 -0.221403 0.421460 0.238 Uiso 0.3333 1 calc R U P P 1
H47B H 0.183308 -0.119400 0.496121 0.238 Uiso 0.3333 1 calc R U P P 1
H47C H 0.075008 -0.180128 0.386194 0.238 Uiso 0.3333 1 calc R U P P 1
C55A C 1.0970(9) 0.2425(6) 0.8532(6) 0.0909(15) Uani 0.75 1 d D U P R 1
H55A H 1.062439 0.186841 0.785669 0.109 Uiso 0.75 1 calc R U P R 1
H55B H 1.016477 0.241621 0.885021 0.109 Uiso 0.75 1 calc R U P R 1
C56A C 1.2257(15) 0.2155(10) 0.9126(11) 0.159(3) Uani 0.75 1 d D U P R 1
H56A H 1.238218 0.252686 0.984578 0.191 Uiso 0.75 1 calc R U P R 1
H56B H 1.315303 0.240842 0.897066 0.191 Uiso 0.75 1 calc R U P R 1
C57A C 1.2058(19) 0.0934(11) 0.8894(13) 0.180(4) Uani 0.75 1 d D U P R 1
H57A H 1.264232 0.081978 0.949128 0.216 Uiso 0.75 1 calc R U P R 1
H57B H 1.101435 0.066691 0.881517 0.216 Uiso 0.75 1 calc R U P R 1
C58A C 1.244(2) 0.0248(11) 0.8036(15) 0.187(4) Uani 0.75 1 d D U P R 1
H58A H 1.176416 0.026796 0.741987 0.225 Uiso 0.75 1 calc R U P R 1
H58B H 1.344579 0.054262 0.806297 0.225 Uiso 0.75 1 calc R U P R 1
C59A C 1.235(2) -0.0841(11) 0.7981(15) 0.179(4) Uani 0.75 1 d D U P R 1
H59A H 1.266377 -0.085869 0.866489 0.214 Uiso 0.75 1 calc R U P R 1
H59B H 1.132185 -0.122564 0.767172 0.214 Uiso 0.75 1 calc R U P R 1
C60A C 1.3254(17) -0.1386(9) 0.7416(14) 0.167(4) Uani 0.75 1 d D U P R 1
H60A H 1.316014 -0.212900 0.739996 0.251 Uiso 0.75 1 calc R U P R 1
H60B H 1.293849 -0.138431 0.673319 0.251 Uiso 0.75 1 calc R U P R 1
H60C H 1.428059 -0.101731 0.772650 0.251 Uiso 0.75 1 calc R U P R 1
N6B N 0.387(3) 0.232(2) 0.246(3) 0.093(6) Uani 0.5 1 d D U P P 2
H6B H 0.301(12) 0.270(12) 0.240(12) 0.112 Uiso 0.5 1 d D U P U 2
N8B N 1.198(2) 0.3682(13) 0.8769(14) 0.074(3) Uani 0.25 1 d D U P R 2
H8BA H 1.23(2) 0.421(13) 0.847(15) 0.089 Uiso 0.25 1 d D U P V 2
C39B C 0.386(2) 0.6217(14) 0.1967(14) 0.105(4) Uani 0.5 1 d D U P T 2
H39D H 0.390506 0.698033 0.232654 0.157 Uiso 0.5 1 calc R U P T 2
H39E H 0.444462 0.614753 0.149347 0.157 Uiso 0.5 1 calc R U P T 2
H39F H 0.283656 0.586792 0.160382 0.157 Uiso 0.5 1 calc R U P T 2
C40B C 0.3732(17) 0.6039(17) 0.3570(12) 0.100(4) Uani 0.5 1 d D U P T 2
H40D H 0.409564 0.571055 0.406472 0.150 Uiso 0.5 1 calc R U P T 2
H40E H 0.397627 0.682415 0.388669 0.150 Uiso 0.5 1 calc R U P T 2
H40F H 0.266456 0.580733 0.329911 0.150 Uiso 0.5 1 calc R U P T 2
C42B C 0.369(4) 0.114(2) 0.209(2) 0.103(6) Uani 0.5 1 d D U P P 2
H42A H 0.466503 0.094137 0.224570 0.124 Uiso 0.5 1 calc R U P P 2
H42B H 0.326221 0.085942 0.136085 0.124 Uiso 0.5 1 calc R U P P 2
C43B C 0.270(3) 0.0638(17) 0.2570(16) 0.127(5) Uani 0.3333 1 d D U P P 2
H43C H 0.177655 0.091753 0.250360 0.153 Uiso 0.3333 1 calc R U P P 2
H43D H 0.245512 -0.015163 0.222443 0.153 Uiso 0.3333 1 calc R U P P 2
C44B C 0.346(3) 0.0896(17) 0.3641(17) 0.131(5) Uani 0.3333 1 d D U P P 2
H44C H 0.318701 0.153682 0.406653 0.157 Uiso 0.3333 1 calc R U P P 2
H44D H 0.454280 0.102144 0.376659 0.157 Uiso 0.3333 1 calc R U P P 2
C45B C 0.290(3) -0.013(2) 0.382(2) 0.150(7) Uani 0.3333 1 d D U P P 2
H45C H 0.387282 -0.032565 0.399143 0.180 Uiso 0.3333 1 calc R U P P 2
H45D H 0.276860 0.025561 0.448330 0.180 Uiso 0.3333 1 calc R U P P 2
C46B C 0.212(3) -0.108(2) 0.369(2) 0.142(7) Uani 0.3333 1 d D U P P 2
H46C H 0.245367 -0.169308 0.327289 0.170 Uiso 0.3333 1 calc R U P P 2
H46D H 0.105060 -0.113802 0.341055 0.170 Uiso 0.3333 1 calc R U P P 2
C47B C 0.251(4) -0.100(3) 0.479(3) 0.169(8) Uani 0.3333 1 d D U P P 2
H47D H 0.201134 -0.165757 0.484295 0.253 Uiso 0.3333 1 calc R U P P 2
H47E H 0.357040 -0.092633 0.505154 0.253 Uiso 0.3333 1 calc R U P P 2
H47F H 0.218396 -0.037785 0.518757 0.253 Uiso 0.3333 1 calc R U P P 2
C55B C 1.189(3) 0.2694(15) 0.8941(17) 0.097(4) Uani 0.25 1 d D U P R 2
H55C H 1.131131 0.272527 0.942255 0.116 Uiso 0.25 1 calc R U P R 2
H55D H 1.289508 0.263440 0.926430 0.116 Uiso 0.25 1 calc R U P R 2
C56B C 1.122(3) 0.1666(15) 0.8032(18) 0.119(4) Uani 0.25 1 d D U P R 2
H56C H 1.032513 0.181511 0.763512 0.143 Uiso 0.25 1 calc R U P R 2
H56D H 1.191776 0.158302 0.762540 0.143 Uiso 0.25 1 calc R U P R 2
C57B C 1.078(4) 0.057(2) 0.809(3) 0.135(5) Uani 0.25 1 d D U P R 2
H57C H 1.112404 0.056354 0.877585 0.162 Uiso 0.25 1 calc R U P R 2
H57D H 0.970844 0.029226 0.781649 0.162 Uiso 0.25 1 calc R U P R 2
C58B C 1.160(5) 0.003(3) 0.744(4) 0.172(6) Uani 0.25 1 d D U P R 2
H58C H 1.195060 0.059342 0.720364 0.206 Uiso 0.25 1 calc R U P R 2
H58D H 1.081081 -0.047878 0.686645 0.206 Uiso 0.25 1 calc R U P R 2
C59B C 1.282(4) -0.059(3) 0.745(5) 0.180(6) Uani 0.25 1 d D U P R 2
H59C H 1.330660 -0.055320 0.693762 0.216 Uiso 0.25 1 calc R U P R 2
H59D H 1.355850 -0.031413 0.811447 0.216 Uiso 0.25 1 calc R U P R 2
C60B C 1.219(6) -0.149(3) 0.727(5) 0.181(7) Uani 0.25 1 d D U P R 2
H60D H 1.290466 -0.196550 0.726010 0.271 Uiso 0.25 1 calc R U P R 2
H60E H 1.170787 -0.149353 0.778691 0.271 Uiso 0.25 1 calc R U P R 2
H60F H 1.145802 -0.173065 0.661965 0.271 Uiso 0.25 1 calc R U P R 2
C43C C 0.3718(9) 0.0486(6) 0.2743(7) 0.098(2) Uani 0.3333 1 d . U P P 3
H43E H 0.378281 -0.027748 0.244092 0.118 Uiso 0.3333 1 calc R U P P 3
H43F H 0.463312 0.082432 0.329343 0.118 Uiso 0.3333 1 calc R U P P 3
C44C C 0.265(4) 0.048(3) 0.317(3) 0.119(6) Uani 0.3333 1 d D U P P 3
H44E H 0.183602 -0.007007 0.264843 0.143 Uiso 0.3333 1 calc R U P P 3
H44F H 0.234143 0.117872 0.321543 0.143 Uiso 0.3333 1 calc R U P P 3
C45C C 0.252(3) 0.034(2) 0.409(2) 0.128(6) Uani 0.3333 1 d D U P P 3
H45E H 0.351966 0.023865 0.436002 0.154 Uiso 0.3333 1 calc R U P P 3
H45F H 0.251656 0.109571 0.449181 0.154 Uiso 0.3333 1 calc R U P P 3
C46C C 0.176(4) -0.019(3) 0.455(3) 0.172(7) Uani 0.3333 1 d D U P P 3
H46E H 0.072955 -0.018098 0.423621 0.207 Uiso 0.3333 1 calc R U P P 3
H46F H 0.200038 0.034100 0.523451 0.207 Uiso 0.3333 1 calc R U P P 3
C47C C 0.163(5) -0.123(3) 0.473(3) 0.171(9) Uani 0.3333 1 d D U P P 3
H47G H 0.092372 -0.125545 0.510686 0.257 Uiso 0.3333 1 calc R U P P 3
H47H H 0.129520 -0.182588 0.408312 0.257 Uiso 0.3333 1 calc R U P P 3
H47I H 0.259140 -0.129348 0.510134 0.257 Uiso 0.3333 1 calc R U P P 3
C42A C 0.379(4) 0.0981(18) 0.1972(18) 0.090(5) Uani 0.5 1 d D U P P 4
H42C H 0.465488 0.082325 0.172583 0.108 Uiso 0.5 1 calc R U P P 1
H42D H 0.289881 0.067462 0.139945 0.108 Uiso 0.5 1 calc R U P P 1
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
C1 O1 C4 105.91(19) . . ?
C5 N1 H1 122(2) . . ?
C5 N1 C6 121.2(2) . . ?
C6 N1 H1 116(2) . . ?
C18 N3 H3 121(2) . . ?
C18 N3 C19 120.7(2) . . ?
C19 N3 H3 117(2) . . ?
C24 N4 H4 121(3) . . ?
C24 N4 C25 122.0(3) . . ?
C25 N4 H4 116(3) . . ?
O1 C1 C18 120.6(2) . . ?
C2 C1 O1 110.6(2) . . ?
C2 C1 C18 128.8(2) . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.5(2) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 H3A 126.7 . . ?
C4 C3 C2 106.5(2) . . ?
C4 C3 H3A 126.7 . . ?
O1 C4 C5 115.6(2) . . ?
C3 C4 O1 110.5(2) . . ?
C3 C4 C5 133.9(2) . . ?
O2 C5 N1 123.0(3) . . ?
O2 C5 C4 120.5(2) . . ?
N1 C5 C4 116.4(2) . . ?
N1 C6 H6 108.8 . . ?
N1 C6 C7 110.9(3) . . ?
N1 C6 C11 108.6(2) . . ?
C7 C6 H6 108.8 . . ?
C7 C6 C11 111.0(3) . . ?
C11 C6 H6 108.8 . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C6 C7 C8 115.1(4) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 111.6 . . ?
C7 C8 H8B 103.7 . . ?
C7 C8 C10A 99.1(8) . . ?
C7 C8 C9B 112.0(9) . . ?
C9A C8 C7 112.6(11) . . ?
C9A C8 H8A 111.6 . . ?
C9A C8 C10A 109.6(10) . . ?
C10A C8 H8A 111.6 . . ?
C9B C8 H8B 103.7 . . ?
C10B C8 C7 126.9(11) . . ?
C10B C8 H8B 103.7 . . ?
C10B C8 C9B 104.5(12) . . ?
O3 C11 C6 121.5(3) . . ?
O3 C11 N2A 120.7(4) . . ?
O3 C11 N2B 123.6(6) . . ?
N2A C11 C6 117.5(3) . . ?
N2B C11 C6 108.0(6) . . ?
O4 C18 N3 123.6(2) . . ?
O4 C18 C1 118.4(2) . . ?
N3 C18 C1 117.9(2) . . ?
N3 C19 H19 106.8 . . ?
N3 C19 C20 111.5(3) . . ?
N3 C19 C24 112.5(3) . . ?
C20 C19 H19 106.8 . . ?
C24 C19 H19 106.8 . . ?
C24 C19 C20 112.0(3) . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.5(3) . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C20 C21 H21 109.2 . . ?
C20 C21 H21A 102.2 . . ?
C20 C21 C22 110.0(4) . . ?
C20 C21 C23A 106.4(7) . . ?
C22 C21 H21 109.2 . . ?
C22 C21 H21A 102.2 . . ?
C22 C21 C23A 112.8(7) . . ?
C23A C21 H21 109.2 . . ?
C23B C21 C20 128.3(13) . . ?
C23B C21 H21A 102.2 . . ?
C23B C21 C22 108.3(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C24 N4 123.4(4) . . ?
O5 C24 C19 119.3(4) . . ?
N4 C24 C19 117.1(3) . . ?
N4 C25 H25A 107.4 . . ?
N4 C25 H25B 107.4 . . ?
N4 C25 H25E 108.0 . . ?
N4 C25 H25F 108.0 . . ?
N4 C25 H25C 111.9 . . ?
N4 C25 H25D 111.9 . . ?
N4 C25 C26A 119.9(15) . . ?
N4 C25 C26B 99.4(8) . . ?
H25A C25 H25B 106.9 . . ?
H25E C25 H25F 107.2 . . ?
H25C C25 H25D 109.6 . . ?
C26A C25 H25A 107.4 . . ?
C26A C25 H25B 107.4 . . ?
C26B C25 H25C 111.9 . . ?
C26B C25 H25D 111.9 . . ?
C26C C25 N4 117.3(13) . . ?
C26C C25 H25E 108.0 . . ?
C26C C25 H25F 108.0 . . ?
C11 N2A H2A 111(4) . . ?
C11 N2A C12A 122.6(4) . . ?
C12A N2A H2A 126(4) . . ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8 C10A H10A 109.5 . . ?
C8 C10A H10B 109.5 . . ?
C8 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N2A C12A H12A 108.4 . . ?
N2A C12A H12B 108.4 . . ?
N2A C12A C13A 115.6(7) . . ?
H12A C12A H12B 107.5 . . ?
C13A C12A H12A 108.4 . . ?
C13A C12A H12B 108.4 . . ?
C12A C13A H13A 108.7 . . ?
C12A C13A H13B 108.7 . . ?
H13A C13A H13B 107.6 . . ?
C14A C13A C12A 114.4(7) . . ?
C14A C13A H13A 108.7 . . ?
C14A C13A H13B 108.7 . . ?
C13A C14A H14A 107.7 . . ?
C13A C14A H14B 107.7 . . ?
H14A C14A H14B 107.1 . . ?
C15A C14A C13A 118.4(8) . . ?
C15A C14A H14A 107.7 . . ?
C15A C14A H14B 107.7 . . ?
C14A C15A H15A 109.0 . . ?
C14A C15A H15B 109.0 . . ?
C14A C15A C16A 112.8(8) . . ?
H15A C15A H15B 107.8 . . ?
C16A C15A H15A 109.0 . . ?
C16A C15A H15B 109.0 . . ?
C15A C16A H16A 109.4 . . ?
C15A C16A H16B 109.4 . . ?
H16A C16A H16B 108.0 . . ?
C17A C16A C15A 111.1(9) . . ?
C17A C16A H16A 109.4 . . ?
C17A C16A H16B 109.4 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C21 C23A H23A 109.5 . . ?
C21 C23A H23B 109.5 . . ?
C21 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
C25 C26A C27A 110.8(17) . . ?
H26A C26A H26B 108.1 . . ?
C27A C26A H26A 109.5 . . ?
C27A C26A H26B 109.5 . . ?
C26A C27A H27A 106.9 . . ?
C26A C27A H27B 106.9 . . ?
H27A C27A H27B 106.7 . . ?
C28A C27A C26A 121.7(19) . . ?
C28A C27A H27A 106.9 . . ?
C28A C27A H27B 106.9 . . ?
C27A C28A H28A 107.4 . . ?
C27A C28A H28B 107.4 . . ?
C27A C28A C29A 120(2) . . ?
H28A C28A H28B 106.9 . . ?
C29A C28A H28A 107.4 . . ?
C29A C28A H28B 107.4 . . ?
C28A C29A H29A 106.9 . . ?
C28A C29A H29B 106.9 . . ?
C28A C29A C30A 122(3) . . ?
H29A C29A H29B 106.7 . . ?
C30A C29A H29A 106.9 . . ?
C30A C29A H29B 106.9 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C11 N2B H2B 92(9) . . ?
C11 N2B C12B 120.3(10) . . ?
C12B N2B H2B 148(9) . . ?
C8 C9B H9BA 109.5 . . ?
C8 C9B H9BB 109.5 . . ?
C8 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8 C10B H10D 109.5 . . ?
C8 C10B H10E 109.5 . . ?
C8 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2B C12B H12C 108.8 . . ?
N2B C12B H12D 108.8 . . ?
N2B C12B C13B 113.8(17) . . ?
H12C C12B H12D 107.7 . . ?
C13B C12B H12C 108.8 . . ?
C13B C12B H12D 108.8 . . ?
C12B C13B H13C 103.5 . . ?
C12B C13B H13D 103.5 . . ?
C12B C13B C14B 135(2) . . ?
H13C C13B H13D 105.3 . . ?
C14B C13B H13C 103.5 . . ?
C14B C13B H13D 103.5 . . ?
C13B C14B H14C 106.8 . . ?
C13B C14B H14D 106.8 . . ?
H14C C14B H14D 106.7 . . ?
C15B C14B C13B 122(3) . . ?
C15B C14B H14C 106.8 . . ?
C15B C14B H14D 106.8 . . ?
C14B C15B H15C 98.7 . . ?
C14B C15B H15D 98.7 . . ?
C14B C15B C16B 151(3) . . ?
H15C C15B H15D 103.9 . . ?
C16B C15B H15C 98.7 . . ?
C16B C15B H15D 98.7 . . ?
C15B C16B H16C 113.0 . . ?
C15B C16B H16D 113.0 . . ?
H16C C16B H16D 110.4 . . ?
C17B C16B C15B 94(2) . . ?
C17B C16B H16C 113.0 . . ?
C17B C16B H16D 113.0 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C21 C23B H23D 109.5 . . ?
C21 C23B H23E 109.5 . . ?
C21 C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25 C26B H26C 108.0 . . ?
C25 C26B H26D 108.0 . . ?
H26C C26B H26D 107.2 . . ?
C27B C26B C25 117.3(16) . . ?
C27B C26B H26C 108.0 . . ?
C27B C26B H26D 108.0 . . ?
C26B C27B H27C 112.9 . . ?
C26B C27B H27D 112.9 . . ?
H27C C27B H27D 110.3 . . ?
C28B C27B C26B 94.3(17) . . ?
C28B C27B H27C 112.9 . . ?
C28B C27B H27D 112.9 . . ?
C27B C28B H28C 102.7 . . ?
C27B C28B H28D 102.7 . . ?
H28C C28B H28D 105.0 . . ?
C29B C28B C27B 138(2) . . ?
C29B C28B H28C 102.7 . . ?
C29B C28B H28D 102.7 . . ?
C28B C29B H29C 112.2 . . ?
C28B C29B H29D 112.2 . . ?
C28B C29B C30B 98(3) . . ?
H29C C29B H29D 109.8 . . ?
C30B C29B H29C 112.2 . . ?
C30B C29B H29D 112.2 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C25 C26C H26E 109.7 . . ?
C25 C26C H26F 109.7 . . ?
C25 C26C C27C 109.7(16) . . ?
H26E C26C H26F 108.2 . . ?
C27C C26C H26E 109.7 . . ?
C27C C26C H26F 109.7 . . ?
C26C C27C H27E 105.8 . . ?
C26C C27C H27F 105.8 . . ?
H27E C27C H27F 106.2 . . ?
C28C C27C C26C 126.0(19) . . ?
C28C C27C H27E 105.8 . . ?
C28C C27C H27F 105.8 . . ?
C27C C28C H28E 106.0 . . ?
C27C C28C H28F 106.0 . . ?
C27C C28C C29C 125(2) . . ?
H28E C28C H28F 106.3 . . ?
C29C C28C H28E 106.0 . . ?
C29C C28C H28F 106.0 . . ?
C28C C29C H29E 111.4 . . ?
C28C C29C H29F 111.4 . . ?
C28C C29C C30C 102(3) . . ?
H29E C29C H29F 109.2 . . ?
C30C C29C H29E 111.4 . . ?
C30C C29C H29F 111.4 . . ?
C29C C30C H30G 109.5 . . ?
C29C C30C H30H 109.5 . . ?
C29C C30C H30I 109.5 . . ?
H30G C30C H30H 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C34 O6 C31 106.5(2) . . ?
C35 N5 H5 118(2) . . ?
C35 N5 C36 120.3(2) . . ?
C36 N5 H5 119(2) . . ?
C48 N7 H7 121(3) . . ?
C48 N7 C49 123.1(2) . . ?
C49 N7 H7 114(3) . . ?
O6 C31 C48 117.9(2) . . ?
C32 C31 O6 110.1(2) . . ?
C32 C31 C48 132.0(2) . . ?
C31 C32 H32 126.5 . . ?
C31 C32 C33 106.9(2) . . ?
C33 C32 H32 126.5 . . ?
C32 C33 H33 126.9 . . ?
C34 C33 C32 106.2(2) . . ?
C34 C33 H33 126.9 . . ?
O6 C34 C33 110.3(2) . . ?
O6 C34 C35 115.2(2) . . ?
C33 C34 C35 134.4(2) . . ?
O7 C35 N5 124.1(2) . . ?
O7 C35 C34 121.7(2) . . ?
N5 C35 C34 114.2(2) . . ?
N5 C36 H36 108.4 . . ?
N5 C36 C37 110.0(2) . . ?
N5 C36 C41 108.9(2) . . ?
C37 C36 H36 108.4 . . ?
C37 C36 C41 112.9(3) . . ?
C41 C36 H36 108.4 . . ?
C36 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
C36 C37 C38 114.1(3) . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C37 C38 H38 112.3 . . ?
C37 C38 H38A 104.5 . . ?
C37 C38 C39A 98.6(8) . . ?
C37 C38 C40B 114.1(9) . . ?
C39A C38 H38 112.3 . . ?
C40A C38 C37 109.4(10) . . ?
C40A C38 H38 112.3 . . ?
C40A C38 C39A 111.3(12) . . ?
C39B C38 C37 120.6(8) . . ?
C39B C38 H38A 104.5 . . ?
C39B C38 C40B 106.9(11) . . ?
C40B C38 H38A 104.5 . . ?
O8 C41 C36 122.8(3) . . ?
O8 C41 N6A 118.8(9) . . ?
O8 C41 N6B 128.7(12) . . ?
N6A C41 C36 118.3(9) . . ?
N6B C41 C36 108.4(12) . . ?
O9 C48 N7 124.8(3) . . ?
O9 C48 C31 119.4(3) . . ?
N7 C48 C31 115.8(2) . . ?
N7 C49 H49 108.1 . . ?
N7 C49 C50 110.2(3) . . ?
N7 C49 C54 109.8(3) . . ?
C50 C49 H49 108.1 . . ?
C50 C49 C54 112.4(3) . . ?
C54 C49 H49 108.1 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
C49 C50 C51 114.8(3) . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C50 C51 H51 108.2 . . ?
C50 C51 C53 109.6(4) . . ?
C52 C51 C50 111.5(4) . . ?
C52 C51 H51 108.2 . . ?
C52 C51 C53 111.2(4) . . ?
C53 C51 H51 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O10 C54 C49 122.2(3) . . ?
O10 C54 N8A 121.5(4) . . ?
O10 C54 N8B 122.1(8) . . ?
N8A C54 C49 116.1(3) . . ?
N8B C54 C49 109.8(8) . . ?
C41 N6A H6A 110(8) . . ?
C41 N6A C42A 125.3(18) . . ?
C42A N6A H6A 124(7) . . ?
C54 N8A H8AA 115(4) . . ?
C54 N8A C55A 123.8(5) . . ?
C55A N8A H8AA 115(4) . . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38 C40A H40A 109.5 . . ?
C38 C40A H40B 109.5 . . ?
C38 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
H43A C43A H43B 107.8 . . ?
C44A C43A H43A 109.0 . . ?
C44A C43A H43B 109.0 . . ?
C42A C43A H43A 109.0 . . ?
C42A C43A H43B 109.0 . . ?
C42A C43A C44A 113.0(17) . . ?
C43A C44A H44A 107.5 . . ?
C43A C44A H44B 107.5 . . ?
H44A C44A H44B 107.0 . . ?
C45A C44A C43A 119.2(18) . . ?
C45A C44A H44A 107.5 . . ?
C45A C44A H44B 107.5 . . ?
C44A C45A H45A 109.2 . . ?
C44A C45A H45B 109.2 . . ?
H45A C45A H45B 107.9 . . ?
C46A C45A C44A 112(3) . . ?
C46A C45A H45A 109.2 . . ?
C46A C45A H45B 109.2 . . ?
C45A C46A H46A 109.2 . . ?
C45A C46A H46B 109.2 . . ?
C45A C46A C47A 112(3) . . ?
H46A C46A H46B 107.9 . . ?
C47A C46A H46A 109.2 . . ?
C47A C46A H46B 109.2 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
N8A C55A H55A 109.1 . . ?
N8A C55A H55B 109.1 . . ?
N8A C55A C56A 112.5(8) . . ?
H55A C55A H55B 107.8 . . ?
C56A C55A H55A 109.1 . . ?
C56A C55A H55B 109.1 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
C55A C56A C57A 110.7(11) . . ?
H56A C56A H56B 108.1 . . ?
C57A C56A H56A 109.5 . . ?
C57A C56A H56B 109.5 . . ?
C56A C57A H57A 107.3 . . ?
C56A C57A H57B 107.3 . . ?
H57A C57A H57B 106.9 . . ?
C58A C57A C56A 120.1(13) . . ?
C58A C57A H57A 107.3 . . ?
C58A C57A H57B 107.3 . . ?
C57A C58A H58A 108.8 . . ?
C57A C58A H58B 108.8 . . ?
H58A C58A H58B 107.7 . . ?
C59A C58A C57A 113.7(15) . . ?
C59A C58A H58A 108.8 . . ?
C59A C58A H58B 108.8 . . ?
C58A C59A H59A 109.1 . . ?
C58A C59A H59B 109.1 . . ?
H59A C59A H59B 107.8 . . ?
C60A C59A C58A 112.6(13) . . ?
C60A C59A H59A 109.1 . . ?
C60A C59A H59B 109.1 . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C41 N6B H6B 119(9) . . ?
C41 N6B C42B 118(2) . . ?
C42B N6B H6B 123(10) . . ?
C54 N8B H8BA 82(10) . . ?
C54 N8B C55B 122.1(16) . . ?
C55B N8B H8BA 156(10) . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38 C40B H40D 109.5 . . ?
C38 C40B H40E 109.5 . . ?
C38 C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
N6B C42B H42A 109.3 . . ?
N6B C42B H42B 109.3 . . ?
N6B C42B C43B 111(2) . . ?
H42A C42B H42B 108.0 . . ?
C43B C42B H42A 109.3 . . ?
C43B C42B H42B 109.3 . . ?
C42B C43B H43C 109.7 . . ?
C42B C43B H43D 109.7 . . ?
H43C C43B H43D 108.2 . . ?
C44B C43B C42B 110(2) . . ?
C44B C43B H43C 109.7 . . ?
C44B C43B H43D 109.7 . . ?
C43B C44B H44C 111.3 . . ?
C43B C44B H44D 111.3 . . ?
C43B C44B C45B 102(2) . . ?
H44C C44B H44D 109.2 . . ?
C45B C44B H44C 111.3 . . ?
C45B C44B H44D 111.3 . . ?
C44B C45B H45C 95.6 . . ?
C44B C45B H45D 95.6 . . ?
H45C C45B H45D 103.3 . . ?
C46B C45B C44B 162(3) . . ?
C46B C45B H45C 95.6 . . ?
C46B C45B H45D 95.6 . . ?
C45B C46B H46C 112.1 . . ?
C45B C46B H46D 112.1 . . ?
C45B C46B C47B 98(2) . . ?
H46C C46B H46D 109.8 . . ?
C47B C46B H46C 112.1 . . ?
C47B C46B H46D 112.1 . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
N8B C55B H55C 108.0 . . ?
N8B C55B H55D 108.0 . . ?
N8B C55B C56B 117.1(18) . . ?
H55C C55B H55D 107.3 . . ?
C56B C55B H55C 108.0 . . ?
C56B C55B H55D 108.0 . . ?
C55B C56B H56C 106.3 . . ?
C55B C56B H56D 106.3 . . ?
H56C C56B H56D 106.4 . . ?
C57B C56B C55B 124(2) . . ?
C57B C56B H56C 106.3 . . ?
C57B C56B H56D 106.3 . . ?
C56B C57B H57C 112.6 . . ?
C56B C57B H57D 112.6 . . ?
H57C C57B H57D 110.1 . . ?
C58B C57B C56B 95.6(18) . . ?
C58B C57B H57C 112.6 . . ?
C58B C57B H57D 112.6 . . ?
C57B C58B H58C 101.9 . . ?
C57B C58B H58D 101.9 . . ?
C57B C58B C59B 141(5) . . ?
H58C C58B H58D 104.7 . . ?
C59B C58B H58C 101.9 . . ?
C59B C58B H58D 101.9 . . ?
C58B C59B H59C 111.2 . . ?
C58B C59B H59D 111.2 . . ?
H59C C59B H59D 109.2 . . ?
C60B C59B C58B 103(2) . . ?
C60B C59B H59C 111.2 . . ?
C60B C59B H59D 111.2 . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
H43E C43C H43F 106.3 . . ?
C44C C43C H43E 106.0 . . ?
C44C C43C H43F 106.0 . . ?
C44C C43C C42A 125(2) . . ?
C42A C43C H43E 106.0 . . ?
C42A C43C H43F 106.0 . . ?
C43C C44C H44E 103.6 . . ?
C43C C44C H44F 103.6 . . ?
C43C C44C C45C 134(3) . . ?
H44E C44C H44F 105.3 . . ?
C45C C44C H44E 103.6 . . ?
C45C C44C H44F 103.6 . . ?
C44C C45C H45E 99.7 . . ?
C44C C45C H45F 99.7 . . ?
H45E C45C H45F 104.1 . . ?
C46C C45C C44C 148(3) . . ?
C46C C45C H45E 99.7 . . ?
C46C C45C H45F 99.7 . . ?
C45C C46C H46E 102.2 . . ?
C45C C46C H46F 102.2 . . ?
C45C C46C C47C 139(3) . . ?
H46E C46C H46F 104.8 . . ?
C47C C46C H46E 102.2 . . ?
C47C C46C H46F 102.2 . . ?
C46C C47C H47G 109.5 . . ?
C46C C47C H47H 109.5 . . ?
C46C C47C H47I 109.5 . . ?
H47G C47C H47H 109.5 . . ?
H47G C47C H47I 109.5 . . ?
H47H C47C H47I 109.5 . . ?
N6A C42A C43A 109.1(18) . . ?
N6A C42A H42C 109.9 . . ?
N6A C42A H42D 109.9 . . ?
C43A C42A H42C 109.9 . . ?
C43A C42A H42D 109.9 . . ?
H42C C42A H42D 108.3 . . ?
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 C1 1.362(3) . ?
O1 C4 1.366(3) . ?
O2 C5 1.224(3) . ?
O3 C11 1.231(4) . ?
O4 C18 1.228(3) . ?
O5 C24 1.233(4) . ?
N1 H1 0.94(4) . ?
N1 C5 1.338(3) . ?
N1 C6 1.453(4) . ?
N3 H3 0.96(3) . ?
N3 C18 1.345(3) . ?
N3 C19 1.463(4) . ?
N4 H4 0.99(3) . ?
N4 C24 1.321(6) . ?
N4 C25 1.449(6) . ?
C1 C2 1.356(4) . ?
C1 C18 1.481(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.356(4) . ?
C4 C5 1.481(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.518(5) . ?
C6 C11 1.528(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(8) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C8 C9A 1.464(19) . ?
C8 C10A 1.635(17) . ?
C8 C9B 1.580(18) . ?
C8 C10B 1.480(18) . ?
C11 N2A 1.346(6) . ?
C11 N2B 1.382(10) . ?
C19 H19 1.0000 . ?
C19 C20 1.526(5) . ?
C19 C24 1.527(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.503(7) . ?
C21 H21 1.0000 . ?
C21 H21A 1.0000 . ?
C21 C22 1.524(9) . ?
C21 C23A 1.592(13) . ?
C21 C23B 1.43(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25E 0.9900 . ?
C25 H25F 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26A 1.47(2) . ?
C25 C26B 1.617(18) . ?
C25 C26C 1.39(2) . ?
N2A H2A 0.98(3) . ?
N2A C12A 1.445(9) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.491(11) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.483(11) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.446(14) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.550(11) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.501(17) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.54(2) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.52(2) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.52(3) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.53(3) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
N2B H2B 0.99(3) . ?
N2B C12B 1.42(2) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.47(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.53(2) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.38(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.51(3) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.49(2) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.55(2) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.52(2) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.52(3) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.53(2) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C26C C27C 1.50(2) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C27C C28C 1.48(2) . ?
C28C H28E 0.9900 . ?
C28C H28F 0.9900 . ?
C28C C29C 1.50(2) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C29C C30C 1.54(3) . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
O6 C31 1.369(3) . ?
O6 C34 1.359(3) . ?
O7 C35 1.222(3) . ?
O8 C41 1.229(4) . ?
O9 C48 1.228(3) . ?
O10 C54 1.225(4) . ?
N5 H5 0.95(3) . ?
N5 C35 1.340(3) . ?
N5 C36 1.454(3) . ?
N7 H7 0.95(3) . ?
N7 C48 1.336(4) . ?
N7 C49 1.460(4) . ?
C31 C32 1.349(4) . ?
C31 C48 1.472(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.414(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.361(4) . ?
C34 C35 1.482(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.520(4) . ?
C36 C41 1.523(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.527(7) . ?
C38 H38 1.0000 . ?
C38 H38A 1.0000 . ?
C38 C39A 1.598(16) . ?
C38 C40A 1.49(2) . ?
C38 C39B 1.519(16) . ?
C38 C40B 1.561(16) . ?
C41 N6A 1.373(19) . ?
C41 N6B 1.31(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.526(5) . ?
C49 C54 1.524(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.533(6) . ?
C51 H51 1.0000 . ?
C51 C52 1.517(7) . ?
C51 C53 1.539(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N8A 1.336(6) . ?
C54 N8B 1.317(11) . ?
N6A H6A 1.00(3) . ?
N6A C42A 1.457(12) . ?
N8A H8AA 0.97(3) . ?
N8A C55A 1.470(8) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.614(17) . ?
C43A C42A 1.50(2) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C45A 1.54(2) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.45(3) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.59(3) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C55A C56A 1.480(13) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C56A C57A 1.539(15) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C57A C58A 1.455(18) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C58A C59A 1.424(16) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C60A 1.43(2) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
N6B H6B 1.01(3) . ?
N6B C42B 1.470(13) . ?
N8B H8BA 1.00(3) . ?
N8B C55B 1.42(2) . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C42B H42A 0.9900 . ?
C42B H42B 0.9900 . ?
C42B C43B 1.52(3) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.48(2) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.54(2) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.35(2) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.54(3) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C55B C56B 1.53(2) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C56B C57B 1.51(2) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.45(3) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C58B C59B 1.49(3) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.200(15) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C43C H43E 0.9900 . ?
C43C H43F 0.9900 . ?
C43C C44C 1.32(3) . ?
C43C C42A 1.50(2) . ?
C44C H44E 0.9900 . ?
C44C H44F 0.9900 . ?
C44C C45C 1.46(3) . ?
C45C H45E 0.9900 . ?
C45C H45F 0.9900 . ?
C45C C46C 1.38(3) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C46C C47C 1.49(3) . ?
C47C H47G 0.9800 . ?
C47C H47H 0.9800 . ?
C47C H47I 0.9800 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
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
O1 C1 C2 C3 -0.1(3) . . . . ?
O1 C1 C18 O4 -177.1(3) . . . . ?
O1 C1 C18 N3 2.4(4) . . . . ?
O1 C4 C5 O2 8.8(4) . . . . ?
O1 C4 C5 N1 -171.2(2) . . . . ?
O3 C11 N2A C12A -7.1(9) . . . . ?
O3 C11 N2B C12B 10.0(18) . . . . ?
N1 C6 C7 C8 -55.0(4) . . . . ?
N1 C6 C11 O3 -33.2(5) . . . . ?
N1 C6 C11 N2A 141.2(4) . . . . ?
N1 C6 C11 N2B 174.9(7) . . . . ?
N3 C19 C20 C21 -63.2(4) . . . . ?
N3 C19 C24 O5 -156.8(3) . . . . ?
N3 C19 C24 N4 27.5(4) . . . . ?
N4 C25 C26A C27A 63(3) . . . . ?
N4 C25 C26B C27B -176.4(18) . . . . ?
N4 C25 C26C C27C 68(2) . . . . ?
C1 O1 C4 C3 -0.1(3) . . . . ?
C1 O1 C4 C5 179.1(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C1 C18 O4 3.9(5) . . . . ?
C2 C1 C18 N3 -176.6(3) . . . . ?
C2 C3 C4 O1 0.0(3) . . . . ?
C2 C3 C4 C5 -178.9(3) . . . . ?
C3 C4 C5 O2 -172.3(3) . . . . ?
C3 C4 C5 N1 7.8(4) . . . . ?
C4 O1 C1 C2 0.1(3) . . . . ?
C4 O1 C1 C18 -179.1(2) . . . . ?
C5 N1 C6 C7 139.8(3) . . . . ?
C5 N1 C6 C11 -97.9(3) . . . . ?
C6 N1 C5 O2 -4.3(5) . . . . ?
C6 N1 C5 C4 175.7(2) . . . . ?
C6 C7 C8 C9A -69.9(8) . . . . ?
C6 C7 C8 C10A 174.3(8) . . . . ?
C6 C7 C8 C9B -48.8(8) . . . . ?
C6 C7 C8 C10B -178.7(13) . . . . ?
C6 C11 N2A C12A 178.4(5) . . . . ?
C6 C11 N2B C12B 161.2(13) . . . . ?
C7 C6 C11 O3 89.0(4) . . . . ?
C7 C6 C11 N2A -96.6(5) . . . . ?
C7 C6 C11 N2B -63.0(7) . . . . ?
C11 C6 C7 C8 -175.8(3) . . . . ?
C11 N2A C12A C13A -84.1(8) . . . . ?
C11 N2B C12B C13B 61.3(19) . . . . ?
C18 N3 C19 C20 115.3(3) . . . . ?
C18 N3 C19 C24 -117.9(3) . . . . ?
C18 C1 C2 C3 179.0(3) . . . . ?
C19 N3 C18 O4 4.6(5) . . . . ?
C19 N3 C18 C1 -174.9(3) . . . . ?
C19 C20 C21 C22 168.3(4) . . . . ?
C19 C20 C21 C23A -69.2(7) . . . . ?
C19 C20 C21 C23B -56.1(14) . . . . ?
C20 C19 C24 O5 -30.3(4) . . . . ?
C20 C19 C24 N4 154.0(3) . . . . ?
C24 N4 C25 C26A 83.0(13) . . . . ?
C24 N4 C25 C26B 96.6(11) . . . . ?
C24 N4 C25 C26C 66.9(12) . . . . ?
C24 C19 C20 C21 169.8(3) . . . . ?
C25 N4 C24 O5 1.5(6) . . . . ?
C25 N4 C24 C19 177.1(4) . . . . ?
C25 C26A C27A C28A 167(2) . . . . ?
C25 C26B C27B C28B 164(2) . . . . ?
C25 C26C C27C C28C 173(2) . . . . ?
N2A C12A C13A C14A 178.3(7) . . . . ?
C12A C13A C14A C15A -62.5(11) . . . . ?
C13A C14A C15A C16A 178.6(8) . . . . ?
C14A C15A C16A C17A -178.9(9) . . . . ?
C26A C27A C28A C29A 78(3) . . . . ?
C27A C28A C29A C30A 140(3) . . . . ?
N2B C12B C13B C14B 159(3) . . . . ?
C12B C13B C14B C15B 106(4) . . . . ?
C13B C14B C15B C16B -98(7) . . . . ?
C14B C15B C16B C17B -127(6) . . . . ?
C26B C27B C28B C29B 72(4) . . . . ?
C27B C28B C29B C30B 138(4) . . . . ?
C26C C27C C28C C29C 179(3) . . . . ?
C27C C28C C29C C30C -168(3) . . . . ?
O6 C31 C32 C33 -0.6(3) . . . . ?
O6 C31 C48 O9 175.2(3) . . . . ?
O6 C31 C48 N7 -5.1(3) . . . . ?
O6 C34 C35 O7 6.3(3) . . . . ?
O6 C34 C35 N5 -172.6(2) . . . . ?
O8 C41 N6A C42A -2(3) . . . . ?
O8 C41 N6B C42B 5(4) . . . . ?
O10 C54 N8A C55A -7.5(8) . . . . ?
O10 C54 N8B C55B 20(3) . . . . ?
N5 C36 C37 C38 -56.7(4) . . . . ?
N5 C36 C41 O8 -16.0(4) . . . . ?
N5 C36 C41 N6A 165.4(14) . . . . ?
N5 C36 C41 N6B 165.8(19) . . . . ?
N7 C49 C50 C51 -63.1(3) . . . . ?
N7 C49 C54 O10 -126.6(4) . . . . ?
N7 C49 C54 N8A 48.7(4) . . . . ?
N7 C49 C54 N8B 79.9(10) . . . . ?
C31 O6 C34 C33 -0.8(3) . . . . ?
C31 O6 C34 C35 174.9(2) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C31 C48 O9 -5.4(5) . . . . ?
C32 C31 C48 N7 174.3(3) . . . . ?
C32 C33 C34 O6 0.5(3) . . . . ?
C32 C33 C34 C35 -174.1(3) . . . . ?
C33 C34 C35 O7 -179.3(3) . . . . ?
C33 C34 C35 N5 1.8(4) . . . . ?
C34 O6 C31 C32 0.9(3) . . . . ?
C34 O6 C31 C48 -179.6(2) . . . . ?
C35 N5 C36 C37 156.0(3) . . . . ?
C35 N5 C36 C41 -79.8(3) . . . . ?
C36 N5 C35 O7 -10.8(4) . . . . ?
C36 N5 C35 C34 168.2(2) . . . . ?
C36 C37 C38 C39A 174.5(10) . . . . ?
C36 C37 C38 C40A -69.2(8) . . . . ?
C36 C37 C38 C39B -178.4(11) . . . . ?
C36 C37 C38 C40B -49.0(8) . . . . ?
C36 C41 N6A C42A 176.7(19) . . . . ?
C36 C41 N6B C42B -177(2) . . . . ?
C37 C36 C41 O8 106.3(3) . . . . ?
C37 C36 C41 N6A -72.2(14) . . . . ?
C37 C36 C41 N6B -71.8(19) . . . . ?
C41 C36 C37 C38 -178.5(3) . . . . ?
C41 N6A C42A C43A 97(3) . . . . ?
C41 N6B C42B C43B 129(3) . . . . ?
C48 N7 C49 C50 102.7(3) . . . . ?
C48 N7 C49 C54 -133.0(3) . . . . ?
C48 C31 C32 C33 180.0(3) . . . . ?
C49 N7 C48 O9 8.9(5) . . . . ?
C49 N7 C48 C31 -170.7(3) . . . . ?
C49 C50 C51 C52 -70.4(4) . . . . ?
C49 C50 C51 C53 166.1(3) . . . . ?
C49 C54 N8A C55A 177.2(5) . . . . ?
C49 C54 N8B C55B 173.3(18) . . . . ?
C50 C49 C54 O10 -3.5(5) . . . . ?
C50 C49 C54 N8A 171.7(4) . . . . ?
C50 C49 C54 N8B -157.0(10) . . . . ?
C54 C49 C50 C51 174.1(3) . . . . ?
C54 N8A C55A C56A -87.2(10) . . . . ?
C54 N8B C55B C56B 113(3) . . . . ?
N8A C55A C56A C57A -159.5(10) . . . . ?
C43A C44A C45A C46A -36(3) . . . . ?
C44A C43A C42A N6A 67(3) . . . . ?
C44A C45A C46A C47A -150(3) . . . . ?
C55A C56A C57A C58A 83.9(19) . . . . ?
C56A C57A C58A C59A 173.2(14) . . . . ?
C57A C58A C59A C60A -156.3(17) . . . . ?
N6B C42B C43B C44B -70(3) . . . . ?
N8B C55B C56B C57B -168(2) . . . . ?
C42B C43B C44B C45B -146(2) . . . . ?
C43B C44B C45B C46B -11(12) . . . . ?
C44B C45B C46B C47B -161(10) . . . . ?
C55B C56B C57B C58B -127(4) . . . . ?
C56B C57B C58B C59B 119(5) . . . . ?
C57B C58B C59B C60B 85(7) . . . . ?
C43C C44C C45C C46C -127(5) . . . . ?
C44C C45C C46C C47C 79(8) . . . . ?
C42A C43A C44A C45A -177(2) . . . . ?
C42A C43C C44C C45C -159(3) . . . . ?
