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#$Date: 2025-07-04 22:09:40 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250646.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_7250646
loop_
_publ_author_name
'Wu, Yingcong'
'Ma, Wanzun'
'Wei, Dehui'
'Liu, Gen'
'Wei, Huiqi'
'Zhao, Xinyun'
'Wu, Lamei'
'Huang, Zhengxi'
'Zhang, Zhan'
_publ_section_title
;
 A self-assembled supramolecular capsule that cocrystallizes with
 1,4-disubstituted benzene derivatives
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2287
_journal_page_last               2291
_journal_paper_doi               10.1039/D5CE00115C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C98 H131 N10 O10'
_chemical_formula_weight         1609.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-02-26 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                99.601(6)
_cell_angle_beta                 94.150(5)
_cell_angle_gamma                118.184(5)
_cell_formula_units_Z            2
_cell_length_a                   14.8218(17)
_cell_length_b                   15.0041(18)
_cell_length_c                   24.178(3)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.98
_cell_measurement_theta_min      3.35
_cell_volume                     4601.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96441
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        52.096
_diffrn_reflns_theta_max         52.096
_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             1738
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0114(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         15527
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.1456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1514P)²+22.5610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3490
_refine_ls_wR_factor_ref         0.3616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12299
_reflns_number_total             15527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00115c2.cif
_cod_data_source_block           250220a_zhangzhan_wyc_orangebl
_cod_original_cell_volume        4601.7(10)
_cod_database_code               7250646
_shelx_shelxl_version_number     2019/1
_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   0.956
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
O2 O 0.4982(2) 0.2061(3) 0.52380(14) 0.0278(8) Uani 1 1 d . . . . .
O4 O 0.4490(3) -0.0869(3) 0.70968(14) 0.0330(8) Uani 1 1 d . . . . .
O1A O 0.4869(3) 0.4507(3) 0.71678(15) 0.0331(8) Uani 1 1 d . . . . .
O1 O 0.5570(3) 0.3119(3) 0.61179(16) 0.0402(10) Uani 1 1 d . . . . .
N2 N 0.2216(3) 0.3513(3) 0.68290(15) 0.0198(8) Uani 1 1 d . . . . .
H2 H 0.227714 0.301521 0.694519 0.024 Uiso 1 1 calc R U . . .
O2A O 0.5576(3) 0.5987(3) 0.78529(17) 0.0440(11) Uani 1 1 d . . . . .
N3 N 0.1537(3) 0.3053(3) 0.77967(16) 0.0225(8) Uani 1 1 d . . . . .
N4 N 0.1722(3) 0.1437(3) 0.79904(15) 0.0211(8) Uani 1 1 d . . . . .
H4 H 0.198189 0.170743 0.770477 0.025 Uiso 1 1 calc R U . . .
N1 N 0.3771(3) 0.3285(3) 0.60748(16) 0.0219(8) Uani 1 1 d . . . . .
H1 H 0.419108 0.361404 0.640480 0.026 Uiso 1 1 calc R U . . .
N1A N 0.6838(3) 0.4750(3) 0.70949(16) 0.0244(9) Uani 1 1 d . . . . .
H1A H 0.635407 0.424098 0.682403 0.029 Uiso 1 1 calc R U . . .
N2A N 0.8406(3) 0.3701(3) 0.69851(16) 0.0228(8) Uani 1 1 d . . . . .
H2A H 0.823067 0.349135 0.729927 0.027 Uiso 1 1 calc R U . . .
N3A N 0.8589(3) 0.2096(3) 0.71737(16) 0.0254(9) Uani 1 1 d . . . . .
N4A N 0.7863(3) 0.1619(3) 0.81260(17) 0.0268(9) Uani 1 1 d . . . . .
H4A H 0.786552 0.215535 0.802266 0.032 Uiso 1 1 calc R U . . .
O2B O 0.3301(4) 0.2059(3) 0.7196(2) 0.0608(13) Uani 1 1 d . . . . .
O1B O 0.7275(4) 0.3330(4) 0.80505(18) 0.0552(12) Uani 1 1 d . . . . .
O3 O 0.4763(4) -0.0288(4) 0.80559(19) 0.0394(12) Uani 0.772(7) 1 d D . P A 1
O3A O 0.4251(9) 0.1601(9) 0.9019(7) 0.0478(15) Uani 0.425(4) 1 d D . P B 1
N5 N 0.3051(3) 0.0057(4) 0.79238(17) 0.0352(11) Uani 1 1 d . . . . .
H5 H 0.342584 0.034660 0.826811 0.042 Uiso 1 1 calc R U . . .
N5A N 0.6130(10) 0.167(2) 0.8897(14) 0.028(5) Uani 0.425(4) 1 d D . P B 1
H5A H 0.560849 0.109727 0.867726 0.033 Uiso 0.425(4) 1 calc R U P B 1
C15A C 0.8837(3) 0.3302(4) 0.65975(19) 0.0234(10) Uani 1 1 d . . . . .
C12 C 0.2481(3) 0.3821(3) 0.6328(2) 0.0225(10) Uani 1 1 d . . . . .
C6 C 0.2424(3) 0.2683(3) 0.5364(2) 0.0229(10) Uani 1 1 d . . . . .
C7 C 0.2864(3) 0.3277(3) 0.5924(2) 0.0224(10) Uani 1 1 d . . . . .
C15 C 0.1841(3) 0.4109(3) 0.71190(19) 0.0200(9) Uani 1 1 d . . . . .
C20 C 0.1440(3) 0.3836(3) 0.76421(18) 0.0210(9) Uani 1 1 d . . . . .
C14 C 0.1889(3) 0.4826(3) 0.68071(19) 0.0214(9) Uani 1 1 d . . . . .
C4A C 0.6673(3) 0.5386(3) 0.75080(19) 0.0216(9) Uani 1 1 d . . . . .
C20A C 0.9001(3) 0.2454(4) 0.67197(19) 0.0235(10) Uani 1 1 d . . . . .
C5 C 0.3092(3) 0.2291(3) 0.5179(2) 0.0238(10) Uani 1 1 d . . . . .
C4 C 0.3931(3) 0.2693(3) 0.56276(19) 0.0220(9) Uani 1 1 d . . . . .
C33 C 0.2158(4) 0.0034(4) 0.7762(2) 0.0238(10) Uani 1 1 d . . . . .
C7A C 0.7876(3) 0.5037(3) 0.7172(2) 0.0227(10) Uani 1 1 d . . . . .
C13 C 0.2300(3) 0.4642(3) 0.6306(2) 0.0242(10) Uani 1 1 d . . . . .
C24 C 0.1155(4) 0.2708(4) 0.8261(2) 0.0280(11) Uani 1 1 d . . . . .
C28 C 0.1730(4) 0.0585(4) 0.8127(2) 0.0261(10) Uani 1 1 d D . . . .
C26 C 0.0887(4) 0.1125(4) 0.8735(2) 0.0244(11) Uani 0.859(5) 1 d D . P C 1
C13A C 0.8648(4) 0.4573(4) 0.6291(2) 0.0342(12) Uani 1 1 d . . . . .
C2 C 0.5944(4) 0.2009(4) 0.5274(2) 0.0348(12) Uani 1 1 d . . . . .
H2B H 0.653789 0.271333 0.543929 0.042 Uiso 1 1 calc R U . . .
H2C H 0.603846 0.177872 0.488490 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4259(5) -0.0467(5) 0.7563(2) 0.0445(15) Uani 1 1 d D . . . .
O4A O 0.5000(8) 0.2862(11) 0.9839(5) 0.0478(15) Uani 0.425(4) 1 d D . P B 1
C27 C 0.1193(4) 0.0356(4) 0.8583(2) 0.0232(12) Uani 0.859(5) 1 d D . P C 1
C19 C 0.2338(5) 0.6591(4) 0.7424(3) 0.0427(14) Uani 1 1 d . . . . .
H19D H 0.302992 0.690261 0.731742 0.064 Uiso 1 1 calc R U . . .
H19E H 0.237028 0.636101 0.777735 0.064 Uiso 1 1 calc R U . . .
H19F H 0.210519 0.710620 0.748058 0.064 Uiso 1 1 calc R U . . .
C31A C 0.7268(4) -0.0256(4) 0.9042(2) 0.0332(12) Uani 1 1 d . . . . .
H31A H 0.711346 0.011941 0.936471 0.040 Uiso 1 1 calc R U . . .
H31B H 0.784918 -0.035071 0.918998 0.040 Uiso 1 1 calc R U . . .
C42 C 0.5463(4) -0.0895(5) 0.7143(3) 0.0427(14) Uani 1 1 d . . . . .
H42E H 0.534262 -0.157322 0.720924 0.051 Uiso 1 1 calc R U . . .
H42F H 0.597271 -0.034119 0.746730 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0525(4) 0.1368(4) 0.4973(2) 0.0360(12) Uani 1 1 d . . . . .
H11D H 0.070901 0.087033 0.477130 0.054 Uiso 1 1 calc R U . . .
H11E H -0.010816 0.128307 0.475779 0.054 Uiso 1 1 calc R U . . .
H11F H 0.040446 0.124385 0.535258 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2552(4) 0.0447(4) 0.4645(2) 0.0330(11) Uani 1 1 d . . . . .
H9A H 0.242066 0.002193 0.426213 0.050 Uiso 1 1 calc R U . . .
H9B H 0.191223 0.017483 0.480683 0.050 Uiso 1 1 calc R U . . .
H9C H 0.309607 0.042546 0.488799 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1415(4) 0.2475(4) 0.5029(2) 0.0276(10) Uani 1 1 d . . . . .
H10C H 0.152742 0.259613 0.464353 0.033 Uiso 1 1 calc R U . . .
H10D H 0.121126 0.297341 0.521897 0.033 Uiso 1 1 calc R U . . .
C14A C 0.9017(4) 0.3844(4) 0.6160(2) 0.0315(11) Uani 1 1 d . . . . .
C3 C 0.4890(4) 0.2657(4) 0.5690(2) 0.0279(11) Uani 1 1 d . . . . .
C16 C 0.2516(5) 0.5242(4) 0.5836(2) 0.0379(13) Uani 1 1 d . . . . .
H16C H 0.189412 0.529197 0.570972 0.045 Uiso 1 1 calc R U . . .
H16D H 0.263745 0.484995 0.550548 0.045 Uiso 1 1 calc R U . . .
C6A C 0.8379(4) 0.5842(4) 0.7656(2) 0.0342(12) Uani 1 1 d . . . . .
C25A C 0.8237(4) 0.1022(4) 0.7843(2) 0.0268(10) Uani 1 1 d . . . . .
C35 C 0.2533(4) -0.0802(4) 0.7015(2) 0.0359(12) Uani 1 1 d . . . . .
C8 C 0.2909(4) 0.1583(4) 0.4609(2) 0.0269(10) Uani 1 1 d . . . . .
H8A H 0.356063 0.185542 0.444977 0.032 Uiso 1 1 calc R U . . .
H8B H 0.237473 0.159303 0.434325 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0969(4) 0.4324(4) 0.7959(2) 0.0296(11) Uani 1 1 d . . . . .
H21 H 0.090666 0.487382 0.784823 0.036 Uiso 1 1 calc R U . . .
C33A C 0.715080 0.198881 0.889860 0.0467(7) Uani 0.425(4) 1 d D . P B 1
C22A C 0.9660(4) 0.1264(4) 0.6581(2) 0.0300(11) Uani 1 1 d . . . . .
H22A H 1.002903 0.098200 0.638061 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0689(5) 0.3169(4) 0.8592(2) 0.0350(12) Uani 1 1 d . . . . .
H23 H 0.043645 0.293371 0.891954 0.042 Uiso 1 1 calc R U . . .
C5A C 0.7615(4) 0.6062(4) 0.7869(2) 0.0311(11) Uani 1 1 d . . . . .
C29A C 0.8381(4) -0.0600(4) 0.7999(2) 0.0304(11) Uani 1 1 d . . . . .
H29A H 0.836981 -0.089460 0.833784 0.036 Uiso 1 1 calc R U . . .
H29B H 0.909954 -0.028691 0.791996 0.036 Uiso 1 1 calc R U . . .
C23A C 0.9232(4) 0.0879(4) 0.7043(2) 0.0296(11) Uani 1 1 d . . . . .
H23A H 0.929699 0.033292 0.715703 0.036 Uiso 1 1 calc R U . . .
C35A C 0.6905(10) 0.2800(12) 0.9753(6) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
C1D C 0.6333(6) 0.6303(5) 0.6258(3) 0.0594(19) Uani 1 1 d . . . . .
H1DA H 0.634300 0.694399 0.621077 0.089 Uiso 1 1 calc R U . . .
H1DB H 0.700624 0.647460 0.646809 0.089 Uiso 1 1 calc R U . . .
H1DC H 0.578246 0.593942 0.646968 0.089 Uiso 1 1 calc R U . . .
C39 C 0.2493(5) -0.1358(6) 0.6413(3) 0.062(2) Uani 1 1 d . . . . .
H39C H 0.175783 -0.178888 0.622209 0.075 Uiso 1 1 calc R U . . .
H39D H 0.277932 -0.182834 0.644207 0.075 Uiso 1 1 calc R U . . .
C37 C 0.0888(6) -0.0577(6) 0.6779(3) 0.0433(19) Uani 0.766(9) 1 d D . P D 1
H37E H 0.091741 0.010560 0.683016 0.052 Uiso 0.766(9) 1 calc R U P D 1
H37F H 0.094815 -0.078886 0.637888 0.052 Uiso 0.766(9) 1 calc R U P D 1
C34A C 0.7565(9) 0.2426(11) 0.9529(5) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
C30 C 0.0923(5) 0.1929(5) 0.9754(2) 0.0378(15) Uani 0.859(5) 1 d D . P C 1
H30D H 0.126886 0.263072 0.968486 0.057 Uiso 0.859(5) 1 calc R U P C 1
H30E H 0.144648 0.176224 0.989793 0.057 Uiso 0.859(5) 1 calc R U P C 1
H30F H 0.047228 0.189662 1.003684 0.057 Uiso 0.859(5) 1 calc R U P C 1
C43 C 0.5867(5) -0.0735(7) 0.6606(3) 0.0596(19) Uani 1 1 d . . . . .
H43G H 0.535475 -0.128235 0.628688 0.089 Uiso 1 1 calc R U . . .
H43H H 0.651692 -0.076080 0.662637 0.089 Uiso 1 1 calc R U . . .
H43I H 0.599769 -0.005604 0.654780 0.089 Uiso 1 1 calc R U . . .
C1A C 0.4103(5) 0.5538(7) 0.8342(4) 0.075(2) Uani 1 1 d . . . . .
H1AA H 0.391346 0.480531 0.829002 0.113 Uiso 1 1 calc R U . . .
H1AB H 0.348071 0.560629 0.836643 0.113 Uiso 1 1 calc R U . . .
H1AC H 0.460976 0.594125 0.869394 0.113 Uiso 1 1 calc R U . . .
C31 C 0.0972(5) -0.0573(5) 0.8836(3) 0.0351(15) Uani 0.859(5) 1 d D . P C 1
H31C H 0.116394 -0.102997 0.858902 0.042 Uiso 0.859(5) 1 calc R U P C 1
H31D H 0.021556 -0.097362 0.883509 0.042 Uiso 0.859(5) 1 calc R U P C 1
C40 C 0.3112(5) -0.0595(6) 0.6038(3) 0.0585(18) Uani 1 1 d . . . . .
H40G H 0.298898 -0.098805 0.564724 0.088 Uiso 1 1 calc R U . . .
H40H H 0.385573 -0.023617 0.619454 0.088 Uiso 1 1 calc R U . . .
H40I H 0.287776 -0.008391 0.603651 0.088 Uiso 1 1 calc R U . . .
C9A C 0.7373(6) 0.6327(7) 0.8894(3) 0.069(2) Uani 1 1 d . . . . .
H9AA H 0.661738 0.588053 0.879272 0.103 Uiso 1 1 calc R U . . .
H9AB H 0.754128 0.685960 0.924080 0.103 Uiso 1 1 calc R U . . .
H9AC H 0.769497 0.590636 0.896161 0.103 Uiso 1 1 calc R U . . .
C17A C 0.9729(6) 0.6233(6) 0.5976(3) 0.0605(18) Uani 1 1 d . . . . .
H17A H 0.967854 0.672642 0.577423 0.091 Uiso 1 1 calc R U . . .
H17B H 1.016529 0.597960 0.580068 0.091 Uiso 1 1 calc R U . . .
H17C H 1.004054 0.658031 0.637653 0.091 Uiso 1 1 calc R U . . .
C32 C 0.1547(6) -0.0294(5) 0.9440(3) 0.0443(17) Uani 0.859(5) 1 d D . P C 1
H32D H 0.229519 0.012908 0.944932 0.066 Uiso 0.859(5) 1 calc R U P C 1
H32E H 0.140443 -0.093033 0.956297 0.066 Uiso 0.859(5) 1 calc R U P C 1
H32F H 0.131089 0.010121 0.969559 0.066 Uiso 0.859(5) 1 calc R U P C 1
C16A C 0.8663(5) 0.5334(6) 0.5942(3) 0.0535(18) Uani 1 1 d . . . . .
H16A H 0.837550 0.495820 0.553880 0.064 Uiso 1 1 calc R U . . .
H16B H 0.820514 0.560441 0.607731 0.064 Uiso 1 1 calc R U . . .
C8A C 0.7788(4) 0.6850(5) 0.8407(3) 0.0467(16) Uani 1 1 d . . . . .
H8AA H 0.743420 0.724502 0.832651 0.056 Uiso 1 1 calc R U . . .
H8AB H 0.854087 0.734860 0.852438 0.056 Uiso 1 1 calc R U . . .
C4B C 0.4820(5) 0.1917(5) 0.7104(3) 0.0591(19) Uani 1 1 d . . . . .
H4B H 0.451280 0.144362 0.674328 0.071 Uiso 1 1 calc R U . . .
C5B C 0.5799(5) 0.2222(5) 0.7322(3) 0.0549(17) Uani 1 1 d . . . . .
H5BA H 0.616110 0.193640 0.711741 0.066 Uiso 1 1 calc R U . . .
C29 C 0.0271(5) 0.1152(5) 0.9202(3) 0.0321(14) Uani 0.859(5) 1 d D . P C 1
H29C H -0.009594 0.045052 0.928023 0.038 Uiso 0.859(5) 1 calc R U P C 1
H29D H -0.026187 0.132157 0.906431 0.038 Uiso 0.859(5) 1 calc R U P C 1
C19A C 0.8721(5) 0.2674(6) 0.5189(2) 0.0529(17) Uani 1 1 d . . . . .
H19A H 0.906808 0.258681 0.487108 0.079 Uiso 1 1 calc R U . . .
H19B H 0.810715 0.271306 0.504702 0.079 Uiso 1 1 calc R U . . .
H19C H 0.850641 0.208022 0.536728 0.079 Uiso 1 1 calc R U . . .
C1B C 0.5713(6) 0.3346(6) 0.8201(3) 0.0557(18) Uani 1 1 d . . . . .
H1BA H 0.602413 0.381571 0.856217 0.067 Uiso 1 1 calc R U . . .
C3B C 0.4195(5) 0.2307(5) 0.7417(3) 0.0527(17) Uani 1 1 d . . . . .
C41A C 0.5005(9) 0.2219(13) 0.9356(9) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
C2B C 0.4703(6) 0.3002(5) 0.7987(3) 0.0557(18) Uani 1 1 d . . . . .
H2BA H 0.431007 0.321625 0.821145 0.067 Uiso 1 1 calc R U . . .
C10A C 0.9538(5) 0.6373(6) 0.7888(3) 0.065(2) Uani 1 1 d . . . . .
H10A H 0.988734 0.618303 0.759387 0.078 Uiso 1 1 calc R U . . .
H10B H 0.982651 0.713527 0.796411 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3462(5) 0.6347(4) 0.6023(3) 0.0536(18) Uani 1 1 d . . . . .
H17D H 0.361637 0.665824 0.569165 0.080 Uiso 1 1 calc R U . . .
H17E H 0.406603 0.631092 0.618537 0.080 Uiso 1 1 calc R U . . .
H17F H 0.330582 0.677397 0.630937 0.080 Uiso 1 1 calc R U . . .
C1 C 0.5951(5) 0.1270(5) 0.5635(3) 0.0465(15) Uani 1 1 d . . . . .
H1B H 0.532221 0.059164 0.549994 0.070 Uiso 1 1 calc R U . . .
H1C H 0.596868 0.155317 0.603412 0.070 Uiso 1 1 calc R U . . .
H1D H 0.656577 0.119095 0.560359 0.070 Uiso 1 1 calc R U . . .
C28A C 0.7485(4) 0.1258(5) 0.8592(3) 0.0467(7) Uani 1 1 d D . . . .
C12A C 0.8292(4) 0.4466(4) 0.6811(2) 0.0257(10) Uani 1 1 d . . . . .
C27A C 0.7605(4) 0.0402(4) 0.8601(2) 0.0277(11) Uani 1 1 d . . . . .
C25 C 0.1250(4) 0.1808(4) 0.8364(2) 0.0277(11) Uani 1 1 d D . . . .
C36 C 0.3307(4) -0.0431(4) 0.7482(2) 0.0253(10) Uani 1 1 d . . . . .
C21A C 0.9550(4) 0.2055(4) 0.6412(2) 0.0281(11) Uani 1 1 d . . . . .
H21A H 0.983779 0.231729 0.609771 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1574(4) 0.5659(4) 0.6949(2) 0.0276(10) Uani 1 1 d . . . . .
H18C H 0.088140 0.534279 0.706300 0.033 Uiso 1 1 calc R U . . .
H18D H 0.151049 0.590656 0.660074 0.033 Uiso 1 1 calc R U . . .
C3A C 0.5623(4) 0.5233(4) 0.7491(2) 0.0283(11) Uani 1 1 d . . . . .
C24A C 0.8703(4) 0.1324(4) 0.7334(2) 0.0253(10) Uani 1 1 d . . . . .
C26A C 0.8090(4) 0.0247(4) 0.8137(2) 0.0253(10) Uani 1 1 d . . . . .
C22 C 0.0599(5) 0.3984(5) 0.8434(2) 0.0401(13) Uani 1 1 d . . . . .
H22 H 0.028242 0.430521 0.865567 0.048 Uiso 1 1 calc R U . . .
C32A C 0.6302(5) -0.1332(4) 0.8799(3) 0.0430(14) Uani 1 1 d . . . . .
H32A H 0.645795 -0.171882 0.848850 0.064 Uiso 1 1 calc R U . . .
H32B H 0.572139 -0.124391 0.865307 0.064 Uiso 1 1 calc R U . . .
H32C H 0.611266 -0.171595 0.910052 0.064 Uiso 1 1 calc R U . . .
C36A C 0.6042(12) 0.238(2) 0.9300(9) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
C34 C 0.1814(4) -0.0479(5) 0.7190(3) 0.0482(16) Uani 1 1 d D . . . .
C2A C 0.4562(4) 0.5930(5) 0.7855(3) 0.0472(16) Uani 1 1 d . . . . .
H2AA H 0.408794 0.546562 0.749646 0.057 Uiso 1 1 calc R U . . .
H2AB H 0.464468 0.662992 0.787506 0.057 Uiso 1 1 calc R U . . .
C30A C 0.7649(5) -0.1492(4) 0.7484(2) 0.0444(14) Uani 1 1 d . . . . .
H30A H 0.768976 -0.121605 0.714094 0.067 Uiso 1 1 calc R U . . .
H30B H 0.693315 -0.180093 0.755588 0.067 Uiso 1 1 calc R U . . .
H30C H 0.786143 -0.202351 0.742817 0.067 Uiso 1 1 calc R U . . .
C6B C 0.6339(5) 0.2981(5) 0.7864(3) 0.0450(14) Uani 1 1 d . . . . .
C3D C 0.5093(4) 0.5329(4) 0.5296(2) 0.0380(13) Uani 1 1 d . . . . .
H3DA H 0.451044 0.495183 0.549253 0.046 Uiso 1 1 calc R U . . .
H3DB H 0.510806 0.598392 0.526064 0.046 Uiso 1 1 calc R U . . .
C18A C 0.9471(5) 0.3676(5) 0.5629(2) 0.0437(14) Uani 1 1 d . . . . .
H18A H 1.011448 0.365572 0.574560 0.052 Uiso 1 1 calc R U . . .
H18B H 0.966254 0.427358 0.544983 0.052 Uiso 1 1 calc R U . . .
C2D C 0.6123(4) 0.5588(5) 0.5657(3) 0.0494(16) Uani 1 1 d . . . . .
H2DA H 0.670313 0.594003 0.545367 0.059 Uiso 1 1 calc R U . . .
H2DB H 0.609704 0.493426 0.570628 0.059 Uiso 1 1 calc R U . . .
C11A C 0.9778(6) 0.6090(8) 0.8422(4) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.950666 0.533806 0.834901 0.134 Uiso 1 1 calc R U . . .
H11B H 0.945255 0.629506 0.871960 0.134 Uiso 1 1 calc R U . . .
H11C H 1.053260 0.645133 0.854900 0.134 Uiso 1 1 calc R U . . .
C1C C 0.4444(9) -0.034(2) 0.9837(9) 0.056(2) Uani 0.241(8) 1 d D . P E 2
H1CA H 0.420234 0.004817 0.963660 0.067 Uiso 0.241(8) 1 calc R U P E 2
H1CB H 0.395283 -0.068058 1.009065 0.067 Uiso 0.241(8) 1 calc R U P E 2
C37A C 0.8537(9) 0.2591(10) 0.9889(6) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H37A H 0.838565 0.244348 1.026602 0.056 Uiso 0.425(4) 1 calc R U P B 1
H37B H 0.876023 0.210739 0.970116 0.056 Uiso 0.425(4) 1 calc R U P B 1
C38 C -0.0136(6) -0.1369(7) 0.6899(4) 0.060(2) Uani 0.766(9) 1 d D . P D 1
H38G H -0.070507 -0.146597 0.661932 0.090 Uiso 0.766(9) 1 calc R U P D 1
H38H H -0.022397 -0.112524 0.728300 0.090 Uiso 0.766(9) 1 calc R U P D 1
H38I H -0.014381 -0.203178 0.687453 0.090 Uiso 0.766(9) 1 calc R U P D 1
C42A C 0.4071(10) 0.2937(11) 0.9845(7) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H42A H 0.418055 0.343792 1.020113 0.056 Uiso 0.425(4) 1 calc R U P B 1
H42B H 0.350632 0.225193 0.987301 0.056 Uiso 0.425(4) 1 calc R U P B 1
C38A C 0.9394(10) 0.3695(10) 0.9964(7) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H38A H 0.937467 0.391839 0.960735 0.070 Uiso 0.425(4) 1 calc R U P B 1
H38B H 1.006680 0.373661 1.006679 0.070 Uiso 0.425(4) 1 calc R U P B 1
H38C H 0.929687 0.414686 1.026767 0.070 Uiso 0.425(4) 1 calc R U P B 1
C3C C 0.388(3) -0.133(3) 0.8849(10) 0.119(6) Uani 0.241(8) 1 d D . P E 2
H3CA H 0.421635 -0.139195 0.852284 0.179 Uiso 0.241(8) 1 calc R U P E 2
H3CB H 0.374644 -0.074830 0.886692 0.179 Uiso 0.241(8) 1 calc R U P E 2
H3CC H 0.321420 -0.197691 0.880591 0.179 Uiso 0.241(8) 1 calc R U P E 2
C2C C 0.459(2) -0.115(3) 0.9409(12) 0.070(3) Uani 0.241(8) 1 d D . P E 2
H2CA H 0.532730 -0.086847 0.935694 0.084 Uiso 0.241(8) 1 calc R U P E 2
H2CB H 0.436946 -0.180586 0.954040 0.084 Uiso 0.241(8) 1 calc R U P E 2
C39A C 0.7120(10) 0.3594(9) 1.0289(6) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H39A H 0.701055 0.336499 1.063398 0.056 Uiso 0.425(4) 1 calc R U P B 1
C43A C 0.3677(10) 0.3248(12) 0.9368(6) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H43A H 0.342012 0.269241 0.902251 0.070 Uiso 0.425(4) 1 calc R U P B 1
H43B H 0.424155 0.388614 0.929968 0.070 Uiso 0.425(4) 1 calc R U P B 1
H43C H 0.310929 0.337052 0.946897 0.070 Uiso 0.425(4) 1 calc R U P B 1
C40A C 0.7458(11) 0.4612(9) 1.0311(7) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H40A H 0.717227 0.468583 0.995434 0.070 Uiso 0.425(4) 1 calc R U P B 1
H40B H 0.821912 0.498891 1.036526 0.070 Uiso 0.425(4) 1 calc R U P B 1
H40C H 0.722823 0.489701 1.063030 0.070 Uiso 0.425(4) 1 calc R U P B 1
N5B N 0.6057(7) 0.1472(15) 0.8954(10) 0.028(5) Uani 0.575(4) 1 d D . P B 2
H5B H 0.555293 0.089330 0.873119 0.033 Uiso 0.575(4) 1 calc R U P B 2
C33B C 0.7068(7) 0.1761(7) 0.8991(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
C34B C 0.7654(7) 0.2832(7) 0.9332(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
C35B C 0.6899(6) 0.3081(7) 0.9534(4) 0.035(2) Uani 0.575(4) 1 d D . P B 2
C36B C 0.5907(6) 0.2192(7) 0.9306(5) 0.027(3) Uani 0.575(4) 1 d D . P B 2
C37B C 0.8810(7) 0.3431(8) 0.9505(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H37C H 0.903870 0.418193 0.957916 0.056 Uiso 0.575(4) 1 calc R U P B 2
H37D H 0.912664 0.327029 0.918336 0.056 Uiso 0.575(4) 1 calc R U P B 2
C38B C 0.9219(8) 0.3203(9) 1.0035(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H38D H 0.917034 0.251987 0.993476 0.070 Uiso 0.575(4) 1 calc R U P B 2
H38E H 0.880079 0.320791 1.033033 0.070 Uiso 0.575(4) 1 calc R U P B 2
H38F H 0.994563 0.373650 1.017786 0.070 Uiso 0.575(4) 1 calc R U P B 2
C39B C 0.7130(7) 0.4101(8) 0.9910(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H39B H 0.737680 0.471523 0.976964 0.056 Uiso 0.575(4) 1 calc R U P B 2
C40B C 0.6970(8) 0.4104(8) 1.0461(4) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H40D H 0.624822 0.359095 1.046302 0.070 Uiso 0.575(4) 1 calc R U P B 2
H40E H 0.710513 0.479564 1.065222 0.070 Uiso 0.575(4) 1 calc R U P B 2
H40F H 0.744048 0.392818 1.066177 0.070 Uiso 0.575(4) 1 calc R U P B 2
C41B C 0.4849(7) 0.2018(10) 0.9293(7) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
O3B O 0.4070(6) 0.1203(6) 0.9036(5) 0.0478(15) Uani 0.575(4) 1 d D . P B 2
O4B O 0.4807(6) 0.2875(7) 0.9583(4) 0.0478(15) Uani 0.575(4) 1 d D . P B 2
C42B C 0.3756(8) 0.2703(7) 0.9602(6) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H42C H 0.351576 0.245438 0.994625 0.056 Uiso 0.575(4) 1 calc R U P B 2
H42D H 0.326772 0.217917 0.926151 0.056 Uiso 0.575(4) 1 calc R U P B 2
C43B C 0.3811(8) 0.3743(8) 0.9616(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H43D H 0.317518 0.363239 0.939061 0.070 Uiso 0.575(4) 1 calc R U P B 2
H43E H 0.441397 0.417970 0.945594 0.070 Uiso 0.575(4) 1 calc R U P B 2
H43F H 0.387842 0.408687 1.001078 0.070 Uiso 0.575(4) 1 calc R U P B 2
O5 O 0.5106(11) 0.0446(12) 0.7839(7) 0.0394(12) Uani 0.228(7) 1 d D . P A 2
C44 C 0.153(2) 0.162(2) 0.8889(7) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
C1E C 0.176(3) 0.078(2) 0.8732(8) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
C1F C 0.132(2) 0.194(2) 0.9470(9) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
H1FA H 0.150777 0.268217 0.953250 0.029 Uiso 0.141(5) 1 calc R U P C 2
H1FB H 0.178904 0.188940 0.976190 0.029 Uiso 0.141(5) 1 calc R U P C 2
C1G C 0.021(2) 0.131(3) 0.9557(15) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
H1GA H -0.026592 0.125834 0.923377 0.037 Uiso 0.141(5) 1 calc R U P C 2
H1GB H 0.010852 0.165893 0.990902 0.037 Uiso 0.141(5) 1 calc R U P C 2
H1GC H 0.007003 0.061693 0.958537 0.037 Uiso 0.141(5) 1 calc R U P C 2
C1H C 0.173(2) 0.004(2) 0.9105(11) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
H1HA H 0.193038 0.040940 0.951136 0.029 Uiso 0.141(5) 1 calc R U P C 2
H1HB H 0.223979 -0.019038 0.901538 0.029 Uiso 0.141(5) 1 calc R U P C 2
C1I C 0.064(2) -0.091(2) 0.9006(15) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
H1IA H 0.049545 -0.135216 0.862609 0.037 Uiso 0.141(5) 1 calc R U P C 2
H1IB H 0.012158 -0.068426 0.903475 0.037 Uiso 0.141(5) 1 calc R U P C 2
H1IC H 0.060422 -0.131185 0.929441 0.037 Uiso 0.141(5) 1 calc R U P C 2
C45 C 0.4845(6) -0.0411(6) 0.9715(3) 0.056(2) Uani 0.759(8) 1 d D . P E 1
H45A H 0.518648 -0.005651 0.941819 0.067 Uiso 0.759(8) 1 calc R U P E 1
H45B H 0.509158 -0.090388 0.976950 0.067 Uiso 0.759(8) 1 calc R U P E 1
C1J C 0.3646(8) -0.1019(8) 0.9514(4) 0.070(3) Uani 0.759(8) 1 d D . P E 1
H1JA H 0.334290 -0.134759 0.982640 0.084 Uiso 0.759(8) 1 calc R U P E 1
H1JB H 0.343265 -0.048965 0.949542 0.084 Uiso 0.759(8) 1 calc R U P E 1
C1K C 0.3082(13) -0.1866(7) 0.8958(4) 0.119(6) Uani 0.759(8) 1 d D . P E 1
H1KA H 0.329356 -0.155830 0.863038 0.179 Uiso 0.759(8) 1 calc R U P E 1
H1KB H 0.232885 -0.216293 0.893523 0.179 Uiso 0.759(8) 1 calc R U P E 1
H1KC H 0.326508 -0.241433 0.895578 0.179 Uiso 0.759(8) 1 calc R U P E 1
C46 C 0.035(2) -0.094(2) 0.6509(11) 0.060(2) Uani 0.234(9) 1 d D . P D 2
H46A H 0.042300 -0.138800 0.619144 0.090 Uiso 0.234(9) 1 calc R U P D 2
H46B H 0.082618 -0.021125 0.651484 0.090 Uiso 0.234(9) 1 calc R U P D 2
H46C H -0.036740 -0.106828 0.645995 0.090 Uiso 0.234(9) 1 calc R U P D 2
C1L C 0.0606(13) -0.1182(18) 0.7069(9) 0.0433(19) Uani 0.234(9) 1 d D . P D 2
H1LA H 0.039640 -0.192613 0.702311 0.052 Uiso 0.234(9) 1 calc R U P D 2
H1LB H 0.027984 -0.097866 0.737206 0.052 Uiso 0.234(9) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C3 O2 C2 116.7(4) . . ?
C41 O4 C42 118.5(4) . . ?
C15 N2 C12 109.5(4) . . ?
C15 N2 H2 125.2 . . ?
C12 N2 H2 125.2 . . ?
C3A O2A C2A 117.9(4) . . ?
C20 N3 C24 119.9(4) . . ?
C28 N4 C25 110.6(4) . . ?
C28 N4 H4 124.7 . . ?
C25 N4 H4 124.7 . . ?
C7 N1 C4 109.5(4) . . ?
C7 N1 H1 125.2 . . ?
C4 N1 H1 125.2 . . ?
C7A N1A C4A 109.4(4) . . ?
C7A N1A H1A 125.3 . . ?
C4A N1A H1A 125.3 . . ?
C12A N2A C15A 110.2(4) . . ?
C12A N2A H2A 124.9 . . ?
C15A N2A H2A 124.9 . . ?
C24A N3A C20A 119.3(4) . . ?
C28A N4A C25A 110.3(4) . . ?
C28A N4A H4A 124.9 . . ?
C25A N4A H4A 124.9 . . ?
C33 N5 C36 111.0(4) . . ?
C33 N5 H5 124.5 . . ?
C36 N5 H5 124.5 . . ?
C33A N5A C36A 108.6(11) . . ?
C33A N5A H5A 125.7 . . ?
C36A N5A H5A 125.7 . . ?
N2A C15A C14A 107.9(4) . . ?
N2A C15A C20A 117.1(4) . . ?
C14A C15A C20A 135.1(4) . . ?
N2 C12 C13 107.9(4) . . ?
N2 C12 C7 120.6(4) . . ?
C13 C12 C7 131.5(4) . . ?
C7 C6 C5 107.3(4) . . ?
C7 C6 C10 126.0(4) . . ?
C5 C6 C10 126.7(4) . . ?
N1 C7 C6 108.4(4) . . ?
N1 C7 C12 121.2(4) . . ?
C6 C7 C12 130.4(4) . . ?
N2 C15 C14 108.1(4) . . ?
N2 C15 C20 117.2(4) . . ?
C14 C15 C20 134.6(4) . . ?
N3 C20 C21 121.4(4) . . ?
N3 C20 C15 115.0(4) . . ?
C21 C20 C15 123.6(4) . . ?
C15 C14 C13 107.0(4) . . ?
C15 C14 C18 128.3(4) . . ?
C13 C14 C18 124.7(4) . . ?
N1A C4A C5A 108.0(4) . . ?
N1A C4A C3A 118.2(4) . . ?
C5A C4A C3A 133.7(4) . . ?
N3A C20A C21A 122.0(4) . . ?
N3A C20A C15A 113.7(4) . . ?
C21A C20A C15A 124.3(4) . . ?
C4 C5 C6 106.4(4) . . ?
C4 C5 C8 127.7(4) . . ?
C6 C5 C8 125.9(4) . . ?
N1 C4 C5 108.3(4) . . ?
N1 C4 C3 118.1(4) . . ?
C5 C4 C3 133.5(4) . . ?
N5 C33 C34 107.2(4) . . ?
N5 C33 C28 123.7(4) . . ?
C34 C33 C28 128.7(4) . . ?
N1A C7A C6A 108.0(4) . . ?
N1A C7A C12A 122.3(4) . . ?
C6A C7A C12A 129.4(4) . . ?
C12 C13 C14 107.5(4) . . ?
C12 C13 C16 125.6(4) . . ?
C14 C13 C16 126.9(4) . . ?
N3 C24 C23 121.1(4) . . ?
N3 C24 C25 114.7(4) . . ?
C23 C24 C25 124.2(4) . . ?
N4 C28 C27 107.7(4) . . ?
N4 C28 C1E 102.4(8) . . ?
N4 C28 C33 119.5(4) . . ?
C27 C28 C33 132.4(4) . . ?
C1E C28 C33 130.9(9) . . ?
C25 C26 C27 107.3(4) . . ?
C25 C26 C29 128.2(5) . . ?
C27 C26 C29 124.5(5) . . ?
C12A C13A C14A 106.8(5) . . ?
C12A C13A C16A 126.3(5) . . ?
C14A C13A C16A 126.9(5) . . ?
O2 C2 C1 112.7(4) . . ?
O2 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
O2 C2 H2C 109.0 . . ?
C1 C2 H2C 109.0 . . ?
H2B C2 H2C 107.8 . . ?
O3 C41 O4 121.1(5) . . ?
O4 C41 O5 109.4(8) . . ?
O3 C41 C36 122.3(5) . . ?
O4 C41 C36 115.6(4) . . ?
O5 C41 C36 114.9(8) . . ?
C41A O4A C42A 115.5(11) . . ?
C28 C27 C26 107.2(5) . . ?
C28 C27 C31 124.0(5) . . ?
C26 C27 C31 128.7(5) . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C27A C31A C32A 112.9(4) . . ?
C27A C31A H31A 109.0 . . ?
C32A C31A H31A 109.0 . . ?
C27A C31A H31B 109.0 . . ?
C32A C31A H31B 109.0 . . ?
H31A C31A H31B 107.8 . . ?
O4 C42 C43 108.3(5) . . ?
O4 C42 H42E 110.0 . . ?
C43 C42 H42E 110.0 . . ?
O4 C42 H42F 110.0 . . ?
C43 C42 H42F 110.0 . . ?
H42E C42 H42F 108.4 . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.2(4) . . ?
C6 C10 H10C 108.9 . . ?
C11 C10 H10C 108.9 . . ?
C6 C10 H10D 108.9 . . ?
C11 C10 H10D 108.9 . . ?
H10C C10 H10D 107.8 . . ?
C15A C14A C13A 106.8(4) . . ?
C15A C14A C18A 127.6(5) . . ?
C13A C14A C18A 125.6(5) . . ?
O1 C3 O2 122.1(4) . . ?
O1 C3 C4 123.6(4) . . ?
O2 C3 C4 114.3(4) . . ?
C13 C16 C17 113.3(5) . . ?
C13 C16 H16C 108.9 . . ?
C17 C16 H16C 108.9 . . ?
C13 C16 H16D 108.9 . . ?
C17 C16 H16D 108.9 . . ?
H16C C16 H16D 107.7 . . ?
C7A C6A C5A 107.2(4) . . ?
C7A C6A C10A 124.3(5) . . ?
C5A C6A C10A 128.5(5) . . ?
N4A C25A C26A 107.5(4) . . ?
N4A C25A C24A 117.4(4) . . ?
C26A C25A C24A 135.1(4) . . ?
C36 C35 C34 105.8(5) . . ?
C36 C35 C39 127.6(5) . . ?
C34 C35 C39 126.3(5) . . ?
C5 C8 C9 113.2(4) . . ?
C5 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C22 C21 C20 118.4(5) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
N5A C33A C34A 99.9(13) . . ?
N5A C33A C28A 120.1(9) . . ?
C34A C33A C28A 117.1(5) . . ?
C21A C22A C23A 120.7(4) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C4A C5A C6A 107.2(4) . . ?
C4A C5A C8A 126.3(4) . . ?
C6A C5A C8A 126.4(4) . . ?
C26A C29A C30A 113.7(4) . . ?
C26A C29A H29A 108.8 . . ?
C30A C29A H29A 108.8 . . ?
C26A C29A H29B 108.8 . . ?
C30A C29A H29B 108.8 . . ?
H29A C29A H29B 107.7 . . ?
C22A C23A C24A 118.0(4) . . ?
C22A C23A H23A 121.0 . . ?
C24A C23A H23A 121.0 . . ?
C36A C35A C34A 103.8(10) . . ?
C36A C35A C39A 125.9(12) . . ?
C34A C35A C39A 129.6(11) . . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C35 C39 C40 113.3(6) . . ?
C35 C39 H39C 108.9 . . ?
C40 C39 H39C 108.9 . . ?
C35 C39 H39D 108.9 . . ?
C40 C39 H39D 108.9 . . ?
H39C C39 H39D 107.7 . . ?
C38 C37 C34 110.3(7) . . ?
C38 C37 H37E 109.6 . . ?
C34 C37 H37E 109.6 . . ?
C38 C37 H37F 109.6 . . ?
C34 C37 H37F 109.6 . . ?
H37E C37 H37F 108.1 . . ?
C35A C34A C33A 106.5(9) . . ?
C35A C34A C37A 122.3(11) . . ?
C33A C34A C37A 130.9(9) . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
H30D C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C42 C43 H43G 109.5 . . ?
C42 C43 H43H 109.5 . . ?
H43G C43 H43H 109.5 . . ?
C42 C43 H43I 109.5 . . ?
H43G C43 H43I 109.5 . . ?
H43H C43 H43I 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C27 C31 C32 114.2(5) . . ?
C27 C31 H31C 108.7 . . ?
C32 C31 H31C 108.7 . . ?
C27 C31 H31D 108.7 . . ?
C32 C31 H31D 108.7 . . ?
H31C C31 H31D 107.6 . . ?
C39 C40 H40G 109.5 . . ?
C39 C40 H40H 109.5 . . ?
H40G C40 H40H 109.5 . . ?
C39 C40 H40I 109.5 . . ?
H40G C40 H40I 109.5 . . ?
H40H C40 H40I 109.5 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C17A C16A C13A 113.4(5) . . ?
C17A C16A H16A 108.9 . . ?
C13A C16A H16A 108.9 . . ?
C17A C16A H16B 108.9 . . ?
C13A C16A H16B 108.9 . . ?
H16A C16A H16B 107.7 . . ?
C5A C8A C9A 111.6(5) . . ?
C5A C8A H8AA 109.3 . . ?
C9A C8A H8AA 109.3 . . ?
C5A C8A H8AB 109.3 . . ?
C9A C8A H8AB 109.3 . . ?
H8AA C8A H8AB 108.0 . . ?
C5B C4B C3B 121.1(7) . . ?
C5B C4B H4B 119.4 . . ?
C3B C4B H4B 119.4 . . ?
C4B C5B C6B 122.7(6) . . ?
C4B C5B H5BA 118.7 . . ?
C6B C5B H5BA 118.7 . . ?
C26 C29 C30 114.2(5) . . ?
C26 C29 H29C 108.7 . . ?
C30 C29 H29C 108.7 . . ?
C26 C29 H29D 108.7 . . ?
C30 C29 H29D 108.7 . . ?
H29C C29 H29D 107.6 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C2B C1B C6B 119.9(7) . . ?
C2B C1B H1BA 120.1 . . ?
C6B C1B H1BA 120.1 . . ?
O2B C3B C2B 122.9(6) . . ?
O2B C3B C4B 120.5(7) . . ?
C2B C3B C4B 116.6(6) . . ?
O3A C41A O4A 124.2(11) . . ?
O3A C41A C36A 122.9(12) . . ?
O4A C41A C36A 112.9(11) . . ?
C1B C2B C3B 122.3(6) . . ?
C1B C2B H2BA 118.9 . . ?
C3B C2B H2BA 118.9 . . ?
C11A C10A C6A 113.3(7) . . ?
C11A C10A H10A 108.9 . . ?
C6A C10A H10A 108.9 . . ?
C11A C10A H10B 108.9 . . ?
C6A C10A H10B 108.9 . . ?
H10A C10A H10B 107.7 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N4A C28A C27A 107.2(5) . . ?
N4A C28A C33B 123.0(7) . . ?
C27A C28A C33B 129.8(7) . . ?
N4A C28A C33A 107.2(5) . . ?
C27A C28A C33A 145.6(6) . . ?
N2A C12A C13A 108.4(4) . . ?
N2A C12A C7A 119.9(4) . . ?
C13A C12A C7A 131.7(5) . . ?
C28A C27A C26A 108.7(5) . . ?
C28A C27A C31A 124.9(5) . . ?
C26A C27A C31A 126.4(4) . . ?
N4 C25 C26 107.0(4) . . ?
N4 C25 C44 103.3(9) . . ?
N4 C25 C24 116.9(4) . . ?
C26 C25 C24 135.9(4) . . ?
C44 C25 C24 129.0(9) . . ?
N5 C36 C35 108.1(4) . . ?
N5 C36 C41 119.9(4) . . ?
C35 C36 C41 132.1(5) . . ?
C22A C21A C20A 118.0(4) . . ?
C22A C21A H21A 121.0 . . ?
C20A C21A H21A 121.0 . . ?
C14 C18 C19 113.8(4) . . ?
C14 C18 H18C 108.8 . . ?
C19 C18 H18C 108.8 . . ?
C14 C18 H18D 108.8 . . ?
C19 C18 H18D 108.8 . . ?
H18C C18 H18D 107.7 . . ?
O1A C3A O2A 123.5(4) . . ?
O1A C3A C4A 123.1(4) . . ?
O2A C3A C4A 113.4(4) . . ?
N3A C24A C23A 122.0(4) . . ?
N3A C24A C25A 113.8(4) . . ?
C23A C24A C25A 124.2(4) . . ?
C25A C26A C27A 106.3(4) . . ?
C25A C26A C29A 128.0(4) . . ?
C27A C26A C29A 125.7(4) . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N5A C36A C35A 107.2(15) . . ?
N5A C36A C41A 118.3(13) . . ?
C35A C36A C41A 126.2(16) . . ?
C33 C34 C35 107.9(5) . . ?
C33 C34 C1L 110.3(9) . . ?
C35 C34 C1L 125.1(10) . . ?
C33 C34 C37 127.3(5) . . ?
C35 C34 C37 124.5(5) . . ?
O2A C2A C1A 111.2(5) . . ?
O2A C2A H2AA 109.4 . . ?
C1A C2A H2AA 109.4 . . ?
O2A C2A H2AB 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O1B C6B C5B 123.1(6) . . ?
O1B C6B C1B 119.7(6) . . ?
C5B C6B C1B 117.2(6) . . ?
C3D C3D C2D 112.0(6) 2_666 . ?
C3D C3D H3DA 109.2 2_666 . ?
C2D C3D H3DA 109.2 . . ?
C3D C3D H3DB 109.2 2_666 . ?
C2D C3D H3DB 109.2 . . ?
H3DA C3D H3DB 107.9 . . ?
C14A C18A C19A 113.2(5) . . ?
C14A C18A H18A 108.9 . . ?
C19A C18A H18A 108.9 . . ?
C14A C18A H18B 108.9 . . ?
C19A C18A H18B 108.9 . . ?
H18A C18A H18B 107.8 . . ?
C3D C2D C1D 111.8(6) . . ?
C3D C2D H2DA 109.3 . . ?
C1D C2D H2DA 109.3 . . ?
C3D C2D H2DB 109.3 . . ?
C1D C2D H2DB 109.3 . . ?
H2DA C2D H2DB 107.9 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C1C C1C C2C 100(2) 2_657 . ?
C1C C1C H1CA 111.8 2_657 . ?
C2C C1C H1CA 111.8 . . ?
C1C C1C H1CB 111.8 2_657 . ?
C2C C1C H1CB 111.8 . . ?
H1CA C1C H1CB 109.5 . . ?
C38A C37A C34A 109.8(12) . . ?
C38A C37A H37A 109.7 . . ?
C34A C37A H37A 109.7 . . ?
C38A C37A H37B 109.7 . . ?
C34A C37A H37B 109.7 . . ?
H37A C37A H37B 108.2 . . ?
C37 C38 H38G 109.5 . . ?
C37 C38 H38H 109.5 . . ?
H38G C38 H38H 109.5 . . ?
C37 C38 H38I 109.5 . . ?
H38G C38 H38I 109.5 . . ?
H38H C38 H38I 109.5 . . ?
O4A C42A C43A 120.3(12) . . ?
O4A C42A H42A 107.3 . . ?
C43A C42A H42A 107.3 . . ?
O4A C42A H42B 107.3 . . ?
C43A C42A H42B 107.3 . . ?
H42A C42A H42B 106.9 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C3C C2C C1C 102.6(17) . . ?
C3C C2C H2CA 111.2 . . ?
C1C C2C H2CA 111.2 . . ?
C3C C2C H2CB 111.2 . . ?
C1C C2C H2CB 111.2 . . ?
H2CA C2C H2CB 109.2 . . ?
C40A C39A C35A 124.2(14) . . ?
C40A C39A H39A 117.9 . . ?
C35A C39A H39A 117.9 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C33B N5B C36B 111.5(9) . . ?
C33B N5B H5B 124.3 . . ?
C36B N5B H5B 124.3 . . ?
N5B C33B C34B 107.2(9) . . ?
N5B C33B C28A 123.9(8) . . ?
C34B C33B C28A 125.1(8) . . ?
C35B C34B C33B 106.1(7) . . ?
C35B C34B C37B 128.5(8) . . ?
C33B C34B C37B 124.5(8) . . ?
C36B C35B C34B 106.6(7) . . ?
C36B C35B C39B 127.7(7) . . ?
C34B C35B C39B 125.7(7) . . ?
N5B C36B C35B 108.0(7) . . ?
N5B C36B C41B 118.3(7) . . ?
C35B C36B C41B 132.5(8) . . ?
C34B C37B C38B 114.2(9) . . ?
C34B C37B H37C 108.7 . . ?
C38B C37B H37C 108.7 . . ?
C34B C37B H37D 108.7 . . ?
C38B C37B H37D 108.7 . . ?
H37C C37B H37D 107.6 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C40B C39B C35B 117.3(10) . . ?
C40B C39B H39B 121.3 . . ?
C35B C39B H39B 121.3 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O3B C41B O4B 123.2(8) . . ?
O3B C41B C36B 123.5(8) . . ?
O4B C41B C36B 113.3(7) . . ?
C41B O4B C42B 114.4(8) . . ?
O4B C42B C43B 106.4(8) . . ?
O4B C42B H42C 110.5 . . ?
C43B C42B H42C 110.5 . . ?
O4B C42B H42D 110.5 . . ?
C43B C42B H42D 110.5 . . ?
H42C C42B H42D 108.6 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C25 C44 C1E 105.2(14) . . ?
C25 C44 C1F 128.0(17) . . ?
C1E C44 C1F 124.4(17) . . ?
C28 C1E C44 108.0(13) . . ?
C28 C1E C1H 124.6(17) . . ?
C44 C1E C1H 125.3(17) . . ?
C44 C1F C1G 115(2) . . ?
C44 C1F H1FA 108.6 . . ?
C1G C1F H1FA 108.6 . . ?
C44 C1F H1FB 108.6 . . ?
C1G C1F H1FB 108.6 . . ?
H1FA C1F H1FB 107.6 . . ?
C1F C1G H1GA 109.5 . . ?
C1F C1G H1GB 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
C1F C1G H1GC 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C1E C1H C1I 111(2) . . ?
C1E C1H H1HA 109.5 . . ?
C1I C1H H1HA 109.5 . . ?
C1E C1H H1HB 109.5 . . ?
C1I C1H H1HB 109.5 . . ?
H1HA C1H H1HB 108.1 . . ?
C1H C1I H1IA 109.5 . . ?
C1H C1I H1IB 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
C1H C1I H1IC 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C1J C45 C45 111.2(9) . 2_657 ?
C1J C45 H45A 109.4 . . ?
C45 C45 H45A 109.4 2_657 . ?
C1J C45 H45B 109.4 . . ?
C45 C45 H45B 109.4 2_657 . ?
H45A C45 H45B 108.0 . . ?
C1K C1J C45 124.6(10) . . ?
C1K C1J H1JA 106.2 . . ?
C45 C1J H1JA 106.2 . . ?
C1K C1J H1JB 106.2 . . ?
C45 C1J H1JB 106.2 . . ?
H1JA C1J H1JB 106.4 . . ?
C1J C1K H1KA 109.5 . . ?
C1J C1K H1KB 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
C1J C1K H1KC 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C1L C46 H46A 109.5 . . ?
C1L C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C1L C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46 C1L C34 99.9(15) . . ?
C46 C1L H1LA 111.8 . . ?
C34 C1L H1LA 111.8 . . ?
C46 C1L H1LB 111.8 . . ?
C34 C1L H1LB 111.8 . . ?
H1LA C1L H1LB 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C3 1.351(6) . ?
O2 C2 1.461(6) . ?
O4 C41 1.332(6) . ?
O4 C42 1.457(6) . ?
O1A C3A 1.219(6) . ?
O1 C3 1.231(6) . ?
N2 C15 1.385(5) . ?
N2 C12 1.385(6) . ?
N2 H2 0.8800 . ?
O2A C3A 1.342(6) . ?
O2A C2A 1.465(6) . ?
N3 C20 1.356(6) . ?
N3 C24 1.362(6) . ?
N4 C28 1.377(6) . ?
N4 C25 1.381(6) . ?
N4 H4 0.8800 . ?
N1 C7 1.361(6) . ?
N1 C4 1.389(6) . ?
N1 H1 0.8800 . ?
N1A C7A 1.377(6) . ?
N1A C4A 1.380(6) . ?
N1A H1A 0.8800 . ?
N2A C12A 1.363(6) . ?
N2A C15A 1.380(6) . ?
N2A H2A 0.8800 . ?
N3A C24A 1.358(6) . ?
N3A C20A 1.360(6) . ?
N4A C28A 1.372(8) . ?
N4A C25A 1.378(6) . ?
N4A H4A 0.8800 . ?
O2B C3B 1.245(8) . ?
O1B C6B 1.244(8) . ?
O3 C41 1.276(7) . ?
O3A C41A 1.187(14) . ?
N5 C33 1.336(6) . ?
N5 C36 1.372(6) . ?
N5 H5 0.8800 . ?
N5A C33A 1.353(12) . ?
N5A C36A 1.385(14) . ?
N5A H5A 0.8800 . ?
C15A C14A 1.404(7) . ?
C15A C20A 1.475(7) . ?
C12 C13 1.389(7) . ?
C12 C7 1.480(6) . ?
C6 C7 1.405(7) . ?
C6 C5 1.433(6) . ?
C6 C10 1.513(6) . ?
C15 C14 1.391(6) . ?
C15 C20 1.474(6) . ?
C20 C21 1.410(6) . ?
C14 C13 1.439(6) . ?
C14 C18 1.526(6) . ?
C4A C5A 1.389(7) . ?
C4A C3A 1.459(6) . ?
C20A C21A 1.404(7) . ?
C5 C4 1.402(6) . ?
C5 C8 1.512(6) . ?
C4 C3 1.447(6) . ?
C33 C34 1.391(8) . ?
C33 C28 1.482(6) . ?
C7A C6A 1.391(7) . ?
C7A C12A 1.484(6) . ?
C13 C16 1.525(7) . ?
C24 C23 1.393(7) . ?
C24 C25 1.482(7) . ?
C28 C27 1.402(7) . ?
C28 C1E 1.436(17) . ?
C26 C25 1.414(7) . ?
C26 C27 1.431(7) . ?
C26 C29 1.509(8) . ?
C13A C12A 1.404(7) . ?
C13A C14A 1.439(7) . ?
C13A C16A 1.522(8) . ?
C2 C1 1.525(8) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C41 O5 1.359(14) . ?
C41 C36 1.438(7) . ?
O4A C41A 1.386(13) . ?
O4A C42A 1.436(13) . ?
C27 C31 1.519(8) . ?
C19 C18 1.529(7) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C31A C27A 1.523(7) . ?
C31A C32A 1.542(8) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C42 C43 1.478(9) . ?
C42 H42E 0.9900 . ?
C42 H42F 0.9900 . ?
C11 C10 1.531(7) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C9 C8 1.548(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C14A C18A 1.531(7) . ?
C16 C17 1.543(8) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C6A C5A 1.427(7) . ?
C6A C10A 1.523(7) . ?
C25A C26A 1.400(7) . ?
C25A C24A 1.488(7) . ?
C35 C36 1.378(7) . ?
C35 C34 1.428(7) . ?
C35 C39 1.533(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C21 C22 1.379(7) . ?
C21 H21 0.9500 . ?
C33A C34A 1.509(12) . ?
C33A C28A 1.515(6) . ?
C22A C21A 1.392(7) . ?
C22A C23A 1.398(7) . ?
C22A H22A 0.9500 . ?
C23 C22 1.401(7) . ?
C23 H23 0.9500 . ?
C5A C8A 1.520(7) . ?
C29A C26A 1.520(6) . ?
C29A C30A 1.548(8) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C23A C24A 1.404(7) . ?
C23A H23A 0.9500 . ?
C35A C36A 1.428(16) . ?
C35A C34A 1.435(14) . ?
C35A C39A 1.506(14) . ?
C1D C2D 1.567(10) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C39 C40 1.565(11) . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C37 C38 1.510(11) . ?
C37 C34 1.568(9) . ?
C37 H37E 0.9900 . ?
C37 H37F 0.9900 . ?
C34A C37A 1.518(15) . ?
C30 C29 1.519(8) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C43 H43G 0.9800 . ?
C43 H43H 0.9800 . ?
C43 H43I 0.9800 . ?
C1A C2A 1.470(10) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C31 C32 1.519(9) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C40 H40G 0.9800 . ?
C40 H40H 0.9800 . ?
C40 H40I 0.9800 . ?
C9A C8A 1.529(11) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C17A C16A 1.502(10) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C4B C5B 1.332(10) . ?
C4B C3B 1.496(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.464(9) . ?
C5B H5BA 0.9500 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C19A C18A 1.532(9) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C1B C2B 1.358(10) . ?
C1B C6B 1.504(9) . ?
C1B H1BA 0.9500 . ?
C3B C2B 1.476(10) . ?
C41A C36A 1.459(14) . ?
C2B H2BA 0.9500 . ?
C10A C11A 1.496(13) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C28A C27A 1.380(8) . ?
C28A C33B 1.474(10) . ?
C27A C26A 1.421(7) . ?
C25 C44 1.425(17) . ?
C21A H21A 0.9500 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C22 H22 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C34 C1L 1.562(17) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C3D C3D 1.521(11) 2_666 ?
C3D C2D 1.542(8) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C1C C1C 1.53(2) 2_657 ?
C1C C2C 1.57(2) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C37A C38A 1.506(15) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38 H38G 0.9800 . ?
C38 H38H 0.9800 . ?
C38 H38I 0.9800 . ?
C42A C43A 1.493(16) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C3C C2C 1.560(10) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C39A C40A 1.354(15) . ?
C39A H39A 0.9500 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
N5B C33B 1.339(10) . ?
N5B C36B 1.375(10) . ?
N5B H5B 0.8800 . ?
C33B C34B 1.467(11) . ?
C34B C35B 1.429(11) . ?
C34B C37B 1.495(12) . ?
C35B C36B 1.425(10) . ?
C35B C39B 1.510(11) . ?
C36B C41B 1.461(10) . ?
C37B C38B 1.534(14) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B C40B 1.370(13) . ?
C39B H39B 0.9500 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B O3B 1.234(11) . ?
C41B O4B 1.389(11) . ?
O4B C42B 1.460(11) . ?
C42B C43B 1.517(13) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44 C1E 1.444(18) . ?
C44 C1F 1.510(18) . ?
C1E C1H 1.534(18) . ?
C1F C1G 1.52(2) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C1H C1I 1.54(2) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
C45 C1J 1.556(12) . ?
C45 C45 1.560(13) 2_657 ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C1J C1K 1.544(8) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?
C46 C1L 1.53(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 O2B 0.88 2.28 3.037(6) 143.9 . yes
N1 H1 O1A 0.88 1.96 2.817(5) 164.1 . yes
N1A H1A O1 0.88 2.00 2.861(5) 165.3 . yes
N2A H2A O1B 0.88 2.36 3.158(6) 151.4 . yes
N4A H4A O1B 0.88 2.30 3.103(6) 151.2 . yes
N5 H5 O3A^a 0.88 2.17 2.987(14) 154.7 . yes
N5 H5 O3B^b 0.88 1.95 2.809(11) 164.9 . yes
N5A^a H5A^a O3^a 0.88 2.09 2.940(16) 161.7 . yes
N5B^b H5B^b O5^b 0.88 2.11 2.76(2) 130.9 . yes
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
C12A N2A C15A C14A 0.7(5) . . . . ?
C12A N2A C15A C20A -179.3(4) . . . . ?
C15 N2 C12 C13 1.6(5) . . . . ?
C15 N2 C12 C7 -177.4(4) . . . . ?
C4 N1 C7 C6 -0.9(5) . . . . ?
C4 N1 C7 C12 178.1(4) . . . . ?
C5 C6 C7 N1 1.8(5) . . . . ?
C10 C6 C7 N1 -179.9(4) . . . . ?
C5 C6 C7 C12 -177.0(5) . . . . ?
C10 C6 C7 C12 1.3(8) . . . . ?
N2 C12 C7 N1 -63.5(6) . . . . ?
C13 C12 C7 N1 117.7(6) . . . . ?
N2 C12 C7 C6 115.2(5) . . . . ?
C13 C12 C7 C6 -63.6(7) . . . . ?
C12 N2 C15 C14 -1.4(5) . . . . ?
C12 N2 C15 C20 175.2(4) . . . . ?
C24 N3 C20 C21 1.4(6) . . . . ?
C24 N3 C20 C15 -177.4(4) . . . . ?
N2 C15 C20 N3 3.3(6) . . . . ?
C14 C15 C20 N3 178.8(4) . . . . ?
N2 C15 C20 C21 -175.4(4) . . . . ?
C14 C15 C20 C21 0.1(8) . . . . ?
N2 C15 C14 C13 0.6(5) . . . . ?
C20 C15 C14 C13 -175.2(5) . . . . ?
N2 C15 C14 C18 -179.5(4) . . . . ?
C20 C15 C14 C18 4.7(8) . . . . ?
C7A N1A C4A C5A -2.5(5) . . . . ?
C7A N1A C4A C3A 178.1(4) . . . . ?
C24A N3A C20A C21A -0.5(6) . . . . ?
C24A N3A C20A C15A -179.1(4) . . . . ?
N2A C15A C20A N3A 7.2(6) . . . . ?
C14A C15A C20A N3A -172.8(5) . . . . ?
N2A C15A C20A C21A -171.4(4) . . . . ?
C14A C15A C20A C21A 8.6(8) . . . . ?
C7 C6 C5 C4 -2.0(5) . . . . ?
C10 C6 C5 C4 179.7(4) . . . . ?
C7 C6 C5 C8 178.0(4) . . . . ?
C10 C6 C5 C8 -0.3(7) . . . . ?
C7 N1 C4 C5 -0.4(5) . . . . ?
C7 N1 C4 C3 176.2(4) . . . . ?
C6 C5 C4 N1 1.5(5) . . . . ?
C8 C5 C4 N1 -178.5(4) . . . . ?
C6 C5 C4 C3 -174.3(5) . . . . ?
C8 C5 C4 C3 5.7(9) . . . . ?
C36 N5 C33 C34 -0.6(6) . . . . ?
C36 N5 C33 C28 -173.8(4) . . . . ?
C4A N1A C7A C6A 2.3(6) . . . . ?
C4A N1A C7A C12A 177.0(4) . . . . ?
N2 C12 C13 C14 -1.2(5) . . . . ?
C7 C12 C13 C14 177.7(4) . . . . ?
N2 C12 C13 C16 178.0(4) . . . . ?
C7 C12 C13 C16 -3.1(8) . . . . ?
C15 C14 C13 C12 0.4(5) . . . . ?
C18 C14 C13 C12 -179.5(4) . . . . ?
C15 C14 C13 C16 -178.8(5) . . . . ?
C18 C14 C13 C16 1.3(7) . . . . ?
C20 N3 C24 C23 -1.9(7) . . . . ?
C20 N3 C24 C25 176.4(4) . . . . ?
C25 N4 C28 C27 3.5(6) . . . . ?
C25 N4 C28 C1E -29.3(15) . . . . ?
C25 N4 C28 C33 177.1(4) . . . . ?
N5 C33 C28 N4 109.6(5) . . . . ?
C34 C33 C28 N4 -62.0(7) . . . . ?
N5 C33 C28 C27 -78.6(8) . . . . ?
C34 C33 C28 C27 109.8(7) . . . . ?
N5 C33 C28 C1E -35(2) . . . . ?
C34 C33 C28 C1E 153.2(19) . . . . ?
C3 O2 C2 C1 79.0(6) . . . . ?
C42 O4 C41 O3 -13.1(9) . . . . ?
C42 O4 C41 O5 46.3(10) . . . . ?
C42 O4 C41 C36 177.8(5) . . . . ?
N4 C28 C27 C26 -2.1(6) . . . . ?
C33 C28 C27 C26 -174.6(5) . . . . ?
N4 C28 C27 C31 176.1(5) . . . . ?
C33 C28 C27 C31 3.6(9) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C29 C26 C27 C28 178.8(5) . . . . ?
C25 C26 C27 C31 -178.1(5) . . . . ?
C29 C26 C27 C31 0.8(9) . . . . ?
C41 O4 C42 C43 -145.7(6) . . . . ?
C7 C6 C10 C11 -105.6(5) . . . . ?
C5 C6 C10 C11 72.4(6) . . . . ?
N2A C15A C14A C13A -1.6(5) . . . . ?
C20A C15A C14A C13A 178.4(5) . . . . ?
N2A C15A C14A C18A -179.2(5) . . . . ?
C20A C15A C14A C18A 0.9(9) . . . . ?
C12A C13A C14A C15A 1.8(6) . . . . ?
C16A C13A C14A C15A -179.4(5) . . . . ?
C12A C13A C14A C18A 179.5(5) . . . . ?
C16A C13A C14A C18A -1.8(9) . . . . ?
C2 O2 C3 O1 -1.4(7) . . . . ?
C2 O2 C3 C4 179.0(4) . . . . ?
N1 C4 C3 O1 0.1(7) . . . . ?
C5 C4 C3 O1 175.6(5) . . . . ?
N1 C4 C3 O2 179.7(4) . . . . ?
C5 C4 C3 O2 -4.8(8) . . . . ?
C12 C13 C16 C17 -107.4(6) . . . . ?
C14 C13 C16 C17 71.7(6) . . . . ?
N1A C7A C6A C5A -1.3(6) . . . . ?
C12A C7A C6A C5A -175.5(5) . . . . ?
N1A C7A C6A C10A 179.7(6) . . . . ?
C12A C7A C6A C10A 5.5(10) . . . . ?
C28A N4A C25A C26A 0.3(6) . . . . ?
C28A N4A C25A C24A -178.4(4) . . . . ?
C4 C5 C8 C9 74.8(6) . . . . ?
C6 C5 C8 C9 -105.3(5) . . . . ?
N3 C20 C21 C22 -0.2(7) . . . . ?
C15 C20 C21 C22 178.4(5) . . . . ?
C36A N5A C33A C34A 38(3) . . . . ?
C36A N5A C33A C28A 167(2) . . . . ?
N3 C24 C23 C22 1.3(8) . . . . ?
C25 C24 C23 C22 -176.8(5) . . . . ?
N1A C4A C5A C6A 1.6(6) . . . . ?
C3A C4A C5A C6A -179.1(5) . . . . ?
N1A C4A C5A C8A -175.7(5) . . . . ?
C3A C4A C5A C8A 3.6(10) . . . . ?
C7A C6A C5A C4A -0.2(6) . . . . ?
C10A C6A C5A C4A 178.7(7) . . . . ?
C7A C6A C5A C8A 177.1(6) . . . . ?
C10A C6A C5A C8A -4.0(11) . . . . ?
C21A C22A C23A C24A -0.8(7) . . . . ?
C36 C35 C39 C40 -82.9(8) . . . . ?
C34 C35 C39 C40 90.8(7) . . . . ?
C36A C35A C34A C33A 12(2) . . . . ?
C39A C35A C34A C33A -158.1(16) . . . . ?
C36A C35A C34A C37A -173.7(18) . . . . ?
C39A C35A C34A C37A 16(3) . . . . ?
N5A C33A C34A C35A -30(2) . . . . ?
C28A C33A C34A C35A -161.9(10) . . . . ?
N5A C33A C34A C37A 156(2) . . . . ?
C28A C33A C34A C37A 24.6(18) . . . . ?
C28 C27 C31 C32 112.5(7) . . . . ?
C26 C27 C31 C32 -69.7(8) . . . . ?
C12A C13A C16A C17A 105.5(7) . . . . ?
C14A C13A C16A C17A -73.0(8) . . . . ?
C4A C5A C8A C9A 73.9(7) . . . . ?
C6A C5A C8A C9A -102.9(7) . . . . ?
C3B C4B C5B C6B -2.5(10) . . . . ?
C25 C26 C29 C30 -80.5(7) . . . . ?
C27 C26 C29 C30 100.9(7) . . . . ?
C5B C4B C3B O2B 176.1(6) . . . . ?
C5B C4B C3B C2B -2.7(9) . . . . ?
C42A O4A C41A O3A -15(3) . . . . ?
C42A O4A C41A C36A 164.5(19) . . . . ?
C6B C1B C2B C3B -2.6(9) . . . . ?
O2B C3B C2B C1B -173.5(6) . . . . ?
C4B C3B C2B C1B 5.3(9) . . . . ?
C7A C6A C10A C11A -107.2(7) . . . . ?
C5A C6A C10A C11A 74.0(9) . . . . ?
C25A N4A C28A C27A -1.0(6) . . . . ?
C25A N4A C28A C33B 177.7(6) . . . . ?
C25A N4A C28A C33A 176.6(4) . . . . ?
N5A C33A C28A N4A 110(2) . . . . ?
C34A C33A C28A N4A -128.4(7) . . . . ?
N5A C33A C28A C27A -74(2) . . . . ?
C34A C33A C28A C27A 47.6(11) . . . . ?
C15A N2A C12A C13A 0.5(5) . . . . ?
C15A N2A C12A C7A -177.8(4) . . . . ?
C14A C13A C12A N2A -1.4(6) . . . . ?
C16A C13A C12A N2A 179.8(5) . . . . ?
C14A C13A C12A C7A 176.6(5) . . . . ?
C16A C13A C12A C7A -2.1(9) . . . . ?
N1A C7A C12A N2A -94.3(5) . . . . ?
C6A C7A C12A N2A 79.2(7) . . . . ?
N1A C7A C12A C13A 87.8(7) . . . . ?
C6A C7A C12A C13A -98.7(7) . . . . ?
N4A C28A C27A C26A 1.4(6) . . . . ?
C33B C28A C27A C26A -177.2(7) . . . . ?
C33A C28A C27A C26A -174.6(7) . . . . ?
N4A C28A C27A C31A -178.7(4) . . . . ?
C33B C28A C27A C31A 2.7(10) . . . . ?
C33A C28A C27A C31A 5.3(11) . . . . ?
C32A C31A C27A C28A 107.7(6) . . . . ?
C32A C31A C27A C26A -72.4(6) . . . . ?
C28 N4 C25 C26 -3.5(5) . . . . ?
C28 N4 C25 C44 34.1(14) . . . . ?
C28 N4 C25 C24 -178.2(4) . . . . ?
C27 C26 C25 N4 2.1(6) . . . . ?
C29 C26 C25 N4 -176.7(5) . . . . ?
C27 C26 C25 C24 175.4(6) . . . . ?
C29 C26 C25 C24 -3.4(10) . . . . ?
N3 C24 C25 N4 1.0(6) . . . . ?
C23 C24 C25 N4 179.2(5) . . . . ?
N3 C24 C25 C26 -171.8(6) . . . . ?
C23 C24 C25 C26 6.4(10) . . . . ?
N3 C24 C25 C44 138.9(17) . . . . ?
C23 C24 C25 C44 -42.8(18) . . . . ?
C33 N5 C36 C35 -1.0(6) . . . . ?
C33 N5 C36 C41 178.3(5) . . . . ?
C34 C35 C36 N5 2.2(6) . . . . ?
C39 C35 C36 N5 176.9(6) . . . . ?
C34 C35 C36 C41 -177.0(6) . . . . ?
C39 C35 C36 C41 -2.3(11) . . . . ?
O3 C41 C36 N5 17.1(9) . . . . ?
O4 C41 C36 N5 -173.9(5) . . . . ?
O5 C41 C36 N5 -45.0(11) . . . . ?
O3 C41 C36 C35 -163.8(6) . . . . ?
O4 C41 C36 C35 5.2(10) . . . . ?
O5 C41 C36 C35 134.1(10) . . . . ?
C23A C22A C21A C20A 0.2(7) . . . . ?
N3A C20A C21A C22A 0.5(7) . . . . ?
C15A C20A C21A C22A 179.0(4) . . . . ?
C15 C14 C18 C19 74.3(6) . . . . ?
C13 C14 C18 C19 -105.8(5) . . . . ?
C2A O2A C3A O1A -0.1(8) . . . . ?
C2A O2A C3A C4A 177.8(5) . . . . ?
N1A C4A C3A O1A 7.7(7) . . . . ?
C5A C4A C3A O1A -171.5(5) . . . . ?
N1A C4A C3A O2A -170.2(4) . . . . ?
C5A C4A C3A O2A 10.6(8) . . . . ?
C20A N3A C24A C23A -0.3(7) . . . . ?
C20A N3A C24A C25A 178.7(4) . . . . ?
C22A C23A C24A N3A 0.9(7) . . . . ?
C22A C23A C24A C25A -178.0(5) . . . . ?
N4A C25A C24A N3A -7.2(6) . . . . ?
C26A C25A C24A N3A 174.6(5) . . . . ?
N4A C25A C24A C23A 171.8(4) . . . . ?
C26A C25A C24A C23A -6.5(9) . . . . ?
N4A C25A C26A C27A 0.6(5) . . . . ?
C24A C25A C26A C27A 178.9(5) . . . . ?
N4A C25A C26A C29A -179.5(5) . . . . ?
C24A C25A C26A C29A -1.1(9) . . . . ?
C28A C27A C26A C25A -1.2(6) . . . . ?
C31A C27A C26A C25A 178.9(5) . . . . ?
C28A C27A C26A C29A 178.8(5) . . . . ?
C31A C27A C26A C29A -1.1(8) . . . . ?
C30A C29A C26A C25A -74.8(7) . . . . ?
C30A C29A C26A C27A 105.2(6) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C24 C23 C22 C21 -0.1(9) . . . . ?
C33A N5A C36A C35A -32(4) . . . . ?
C33A N5A C36A C41A 177(3) . . . . ?
C34A C35A C36A N5A 11(3) . . . . ?
C39A C35A C36A N5A -179(2) . . . . ?
C34A C35A C36A C41A 158(2) . . . . ?
C39A C35A C36A C41A -32(4) . . . . ?
O3A C41A C36A N5A -12(5) . . . . ?
O4A C41A C36A N5A 168(3) . . . . ?
O3A C41A C36A C35A -156(2) . . . . ?
O4A C41A C36A C35A 24(4) . . . . ?
N5 C33 C34 C35 2.0(7) . . . . ?
C28 C33 C34 C35 174.7(5) . . . . ?
N5 C33 C34 C1L 141.7(11) . . . . ?
C28 C33 C34 C1L -45.6(12) . . . . ?
N5 C33 C34 C37 -170.9(7) . . . . ?
C28 C33 C34 C37 1.8(10) . . . . ?
C36 C35 C34 C33 -2.6(7) . . . . ?
C39 C35 C34 C33 -177.4(6) . . . . ?
C36 C35 C34 C1L -134.8(12) . . . . ?
C39 C35 C34 C1L 50.4(14) . . . . ?
C36 C35 C34 C37 170.6(6) . . . . ?
C39 C35 C34 C37 -4.2(11) . . . . ?
C38 C37 C34 C33 -76.3(9) . . . . ?
C38 C37 C34 C35 111.9(8) . . . . ?
C3A O2A C2A C1A 101.8(7) . . . . ?
C4B C5B C6B O1B -174.5(6) . . . . ?
C4B C5B C6B C1B 5.3(9) . . . . ?
C2B C1B C6B O1B 177.1(6) . . . . ?
C2B C1B C6B C5B -2.6(9) . . . . ?
C15A C14A C18A C19A 72.2(7) . . . . ?
C13A C14A C18A C19A -105.0(6) . . . . ?
C3D C3D C2D C1D 177.7(5) 2_666 . . . ?
C35A C34A C37A C38A -76.4(18) . . . . ?
C33A C34A C37A C38A 96.3(16) . . . . ?
C41A O4A C42A C43A -55(2) . . . . ?
C1C C1C C2C C3C -141(3) 2_657 . . . ?
C36A C35A C39A C40A -73(3) . . . . ?
C34A C35A C39A C40A 95(2) . . . . ?
C36B N5B C33B C34B -9(3) . . . . ?
C36B N5B C33B C28A -167.9(15) . . . . ?
N4A C28A C33B N5B 94.7(19) . . . . ?
C27A C28A C33B N5B -87(2) . . . . ?
N4A C28A C33B C34B -60.5(14) . . . . ?
C27A C28A C33B C34B 117.9(12) . . . . ?
N5B C33B C34B C35B 6.2(19) . . . . ?
C28A C33B C34B C35B 164.9(11) . . . . ?
N5B C33B C34B C37B 176.3(17) . . . . ?
C28A C33B C34B C37B -25(2) . . . . ?
C33B C34B C35B C36B -1.4(14) . . . . ?
C37B C34B C35B C36B -171.0(13) . . . . ?
C33B C34B C35B C39B 179.3(11) . . . . ?
C37B C34B C35B C39B 10(2) . . . . ?
C33B N5B C36B C35B 8(3) . . . . ?
C33B N5B C36B C41B 176.9(18) . . . . ?
C34B C35B C36B N5B -3.7(19) . . . . ?
C39B C35B C36B N5B 175.5(17) . . . . ?
C34B C35B C36B C41B -170.3(16) . . . . ?
C39B C35B C36B C41B 9(2) . . . . ?
C35B C34B C37B C38B 85.4(15) . . . . ?
C33B C34B C37B C38B -82.4(14) . . . . ?
C36B C35B C39B C40B 71.4(16) . . . . ?
C34B C35B C39B C40B -109.5(13) . . . . ?
N5B C36B C41B O3B 9(3) . . . . ?
C35B C36B C41B O3B 174.6(16) . . . . ?
N5B C36B C41B O4B -168.9(19) . . . . ?
C35B C36B C41B O4B -3(3) . . . . ?
O3B C41B O4B C42B 5(2) . . . . ?
C36B C41B O4B C42B -176.9(12) . . . . ?
C41B O4B C42B C43B -149.1(13) . . . . ?
N4 C25 C44 C1E -24(3) . . . . ?
C24 C25 C44 C1E -165.7(17) . . . . ?
N4 C25 C44 C1F 174(3) . . . . ?
C24 C25 C44 C1F 32(4) . . . . ?
N4 C28 C1E C44 13(3) . . . . ?
C33 C28 C1E C44 161.9(17) . . . . ?
N4 C28 C1E C1H 177(2) . . . . ?
C33 C28 C1E C1H -34(4) . . . . ?
C25 C44 C1E C28 7(3) . . . . ?
C1F C44 C1E C28 170(2) . . . . ?
C25 C44 C1E C1H -158(3) . . . . ?
C1F C44 C1E C1H 6(5) . . . . ?
C25 C44 C1F C1G 75(4) . . . . ?
C1E C44 C1F C1G -84(4) . . . . ?
C28 C1E C1H C1I -73(4) . . . . ?
C44 C1E C1H C1I 89(4) . . . . ?
C45 C45 C1J C1K 178.3(11) 2_657 . . . ?
C33 C34 C1L C46 136.9(15) . . . . ?
C35 C34 C1L C46 -91.8(19) . . . . ?
