#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:37:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178434 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/55/4025536.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_4025536
loop_
_publ_author_name
'Da Ma'
'Peter Y. Zavalij'
'Lyle Isaacs'
_publ_section_title
;
 Acyclic Cucurbit[n]uril Congeners Are High Affinity Hosts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4786
_journal_page_last               4795
_journal_paper_doi               10.1021/jo100760g
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety
'C70 H60 N16 O20, C8 H14 N2, (C2 F3 O2)2, (C2 H F3 O2)7, (H2 O)2'
_chemical_formula_sum            'C96 H90 F27 N18 O40'
_chemical_formula_weight         2648.86
_chemical_name_common            'CB-diammonium complex'
_chemical_name_systematic
;
CB-diammonium complex
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                110.6669(6)
_cell_angle_beta                 93.2447(7)
_cell_angle_gamma                101.5304(7)
_cell_formula_units_Z            2
_cell_length_a                   16.1139(8)
_cell_length_b                   18.5996(9)
_cell_length_c                   22.6067(11)
_cell_measurement_reflns_used    18135
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.2
_cell_volume                     6151.5(5)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 11.198
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      610,610,610
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0031687
_diffrn_orient_matrix_UB_12      -0.0047315
_diffrn_orient_matrix_UB_13      -0.0452289
_diffrn_orient_matrix_UB_21      0.0195003
_diffrn_orient_matrix_UB_22      -0.0501496
_diffrn_orient_matrix_UB_23      -0.0091307
_diffrn_orient_matrix_UB_31      -0.0608265
_diffrn_orient_matrix_UB_32      -0.0309550
_diffrn_orient_matrix_UB_33      -0.0122448
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45435
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       prism
_exptl_crystal_F_000             2710
_exptl_crystal_id                'Isaacs/DaMa Host-Guest D-194-PXD'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         21552
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0828
_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)+(0.01P)²+15.48P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                15838
_reflns_number_total             21552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100760g_si_003.cif
_cod_data_source_block           1774
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025536
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_frame_width-ccd -0.30
_diffrn_measurement_total_frames-ccd 1830
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 14.7
_diffrn_detector_distance-ccd    6.000
_diffrn_measurement_frame_size-ccd 512
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3484(2) 0.5503(2) 0.49991(15) 0.0361(8) Uani 1 1 d . . .
O1 O 0.33792(18) 0.61475(15) 0.54367(11) 0.0469(6) Uani 1 1 d . . .
H1 H 0.3317 0.6071 0.5778 0.070 Uiso 1 1 calc R . .
O2 O 0.33947(18) 0.48630(16) 0.50355(11) 0.0481(7) Uani 1 1 d . . .
C2 C 0.3761(2) 0.5677(2) 0.44199(15) 0.0388(8) Uani 1 1 d . . .
H2A H 0.3355 0.5933 0.4272 0.047 Uiso 1 1 calc R . .
H2B H 0.4337 0.6037 0.4533 0.047 Uiso 1 1 calc R . .
O3 O 0.37729(17) 0.49485(14) 0.39322(10) 0.0415(6) Uani 1 1 d . . .
C3 C 0.3827(2) 0.4963(2) 0.33258(14) 0.0334(7) Uani 1 1 d . . .
C4 C 0.4153(2) 0.5654(2) 0.32202(15) 0.0362(8) Uani 1 1 d . . .
H4 H 0.4338 0.6144 0.3571 0.043 Uiso 1 1 calc R . .
C5 C 0.4206(2) 0.5626(2) 0.26076(15) 0.0347(8) Uani 1 1 d . . .
H5 H 0.4452 0.6091 0.2535 0.042 Uiso 1 1 calc R . .
C6 C 0.3899(2) 0.4919(2) 0.21006(14) 0.0308(7) Uani 1 1 d . . .
C7 C 0.35767(19) 0.42201(19) 0.21894(14) 0.0272(7) Uani 1 1 d . . .
C8 C 0.3560(2) 0.4239(2) 0.28182(15) 0.0308(7) Uani 1 1 d . . .
O9 O 0.39576(15) 0.48879(13) 0.14737(10) 0.0341(5) Uani 1 1 d . . .
C9 C 0.3454(3) 0.5334(3) 0.13070(17) 0.0526(11) Uani 1 1 d . . .
H9A H 0.3731 0.5904 0.1518 0.063 Uiso 1 1 calc R . .
H9B H 0.2888 0.5238 0.1451 0.063 Uiso 1 1 calc R . .
C10 C 0.3343(2) 0.5106(2) 0.05924(16) 0.0402(8) Uani 1 1 d . . .
O10 O 0.2697(2) 0.5336(2) 0.04132(12) 0.0669(9) Uani 1 1 d . . .
H10 H 0.2545 0.5093 0.0019 0.100 Uiso 1 1 calc R . .
O11 O 0.38157(15) 0.47821(15) 0.02566(10) 0.0387(6) Uani 1 1 d . . .
C11 C 0.3262(2) 0.34774(19) 0.29243(15) 0.0316(7) Uani 1 1 d . . .
H11A H 0.3282 0.3598 0.3389 0.038 Uiso 1 1 calc R . .
H11B H 0.2660 0.3238 0.2724 0.038 Uiso 1 1 calc R . .
C12 C 0.3241(2) 0.34599(19) 0.16240(14) 0.0298(7) Uani 1 1 d . . .
H12A H 0.2642 0.3232 0.1654 0.036 Uiso 1 1 calc R . .
H12B H 0.3245 0.3573 0.1227 0.036 Uiso 1 1 calc R . .
C13 C 0.3649(2) 0.24072(19) 0.19901(15) 0.0309(7) Uani 1 1 d . . .
C14 C 0.2810(2) 0.17950(19) 0.17804(16) 0.0338(7) Uani 1 1 d . . .
C15 C 0.2424(2) 0.1503(2) 0.11461(18) 0.0446(9) Uani 1 1 d . . .
H15 H 0.2673 0.1716 0.0854 0.053 Uiso 1 1 calc R . .
C16 C 0.1679(3) 0.0904(3) 0.0938(2) 0.0580(11) Uani 1 1 d . . .
H16 H 0.1427 0.0699 0.0504 0.070 Uiso 1 1 calc R . .
C17 C 0.1316(3) 0.0615(2) 0.1360(2) 0.0563(11) Uani 1 1 d . . .
H17 H 0.0806 0.0207 0.1218 0.068 Uiso 1 1 calc R . .
O17 O 0.85958(15) 0.60066(15) 0.36476(10) 0.0399(6) Uani 1 1 d . . .
C18 C 0.1676(3) 0.0904(2) 0.1995(2) 0.0546(11) Uani 1 1 d . . .
H18 H 0.1409 0.0698 0.2284 0.065 Uiso 1 1 calc R . .
O18 O 0.78158(15) 0.50969(16) 0.07976(11) 0.0444(6) Uani 1 1 d . . .
C19 C 0.2427(2) 0.1496(2) 0.22110(18) 0.0404(8) Uani 1 1 d . . .
H19 H 0.2677 0.1694 0.2645 0.048 Uiso 1 1 calc R . .
C20 C 0.4618(2) 0.30612(19) 0.29231(14) 0.0301(7) Uani 1 1 d . . .
N20 N 0.37805(17) 0.28982(16) 0.26612(12) 0.0308(6) Uani 1 1 d . . .
N21 N 0.50409(17) 0.25941(17) 0.24981(12) 0.0336(6) Uani 1 1 d . . .
O20 O 0.49448(15) 0.35443(15) 0.34520(10) 0.0392(6) Uani 1 1 d . . .
C21 C 0.4361(2) 0.27404(18) 0.12076(14) 0.0290(7) Uani 1 1 d . . .
N22 N 0.37540(17) 0.28811(16) 0.15902(12) 0.0308(6) Uani 1 1 d . . .
N23 N 0.47439(17) 0.22067(16) 0.13371(12) 0.0307(6) Uani 1 1 d . . .
O21 O 0.45305(14) 0.30256(13) 0.07994(10) 0.0326(5) Uani 1 1 d . . .
C22 C 0.4486(2) 0.2062(2) 0.18993(16) 0.0351(8) Uani 1 1 d . . .
C23 C 0.4319(2) 0.1198(2) 0.18166(18) 0.0410(8) Uani 1 1 d . . .
C24 C 0.4091(2) 0.0600(2) 0.1209(2) 0.0515(10) Uani 1 1 d . . .
H24 H 0.4093 0.0734 0.0840 0.062 Uiso 1 1 calc R . .
C25 C 0.3863(3) -0.0183(3) 0.1144(3) 0.0701(15) Uani 1 1 d . . .
H25 H 0.3708 -0.0585 0.0730 0.084 Uiso 1 1 calc R . .
C26 C 0.3859(3) -0.0385(3) 0.1667(3) 0.0817(18) Uani 1 1 d . . .
H26 H 0.3701 -0.0926 0.1616 0.098 Uiso 1 1 calc R . .
C27 C 0.4086(3) 0.0200(3) 0.2275(3) 0.0768(16) Uani 1 1 d . . .
H27 H 0.4087 0.0054 0.2637 0.092 Uiso 1 1 calc R . .
C28 C 0.4313(2) 0.0997(2) 0.2361(2) 0.0533(11) Uani 1 1 d . . .
H28 H 0.4460 0.1395 0.2777 0.064 Uiso 1 1 calc R . .
C29 C 0.5879(2) 0.2502(2) 0.27085(16) 0.0377(8) Uani 1 1 d . . .
H29A H 0.5960 0.2676 0.3180 0.045 Uiso 1 1 calc R . .
H29B H 0.5885 0.1935 0.2529 0.045 Uiso 1 1 calc R . .
C30 C 0.5518(2) 0.2054(2) 0.10620(15) 0.0341(7) Uani 1 1 d . . .
H30A H 0.5600 0.1545 0.1072 0.041 Uiso 1 1 calc R . .
H30B H 0.5434 0.1996 0.0609 0.041 Uiso 1 1 calc R . .
C31 C 0.6842(2) 0.2616(2) 0.18971(15) 0.0316(7) Uani 1 1 d . . .
H31 H 0.6921 0.2069 0.1801 0.038 Uiso 1 1 calc R . .
C32 C 0.7138(2) 0.3619(2) 0.29108(15) 0.0326(7) Uani 1 1 d . . .
N32 N 0.65801(17) 0.29417(16) 0.25214(12) 0.0334(6) Uani 1 1 d . . .
N33 N 0.77707(16) 0.38137(16) 0.25696(12) 0.0291(6) Uani 1 1 d . . .
O32 O 0.71006(14) 0.40011(14) 0.34727(10) 0.0380(6) Uani 1 1 d . . .
C33 C 0.6729(2) 0.3123(2) 0.10945(14) 0.0300(7) Uani 1 1 d . . .
N34 N 0.62911(17) 0.26620(15) 0.13821(12) 0.0302(6) Uani 1 1 d . . .
N35 N 0.75361(17) 0.34500(18) 0.14146(12) 0.0365(7) Uani 1 1 d . . .
O33 O 0.64451(14) 0.32380(14) 0.06258(10) 0.0356(5) Uani 1 1 d . . .
C34 C 0.7691(2) 0.3206(2) 0.19429(14) 0.0312(7) Uani 1 1 d . . .
H34 H 0.8184 0.2948 0.1900 0.037 Uiso 1 1 calc R . .
C35 C 0.8563(2) 0.4400(2) 0.28816(16) 0.0352(8) Uani 1 1 d . . .
H35A H 0.8556 0.4594 0.3349 0.042 Uiso 1 1 calc R . .
H35B H 0.9047 0.4141 0.2792 0.042 Uiso 1 1 calc R . .
C36 C 0.8200(2) 0.3864(2) 0.11698(15) 0.0357(8) Uani 1 1 d . . .
H36A H 0.7997 0.3773 0.0722 0.043 Uiso 1 1 calc R . .
H36B H 0.8707 0.3637 0.1168 0.043 Uiso 1 1 calc R . .
C37 C 0.9071(2) 0.5048(2) 0.21011(15) 0.0334(7) Uani 1 1 d . . .
H37 H 0.9578 0.4807 0.2052 0.040 Uiso 1 1 calc R . .
C38 C 0.87823(19) 0.5817(2) 0.31043(15) 0.0334(8) Uani 1 1 d . . .
N38 N 0.87085(17) 0.50648(17) 0.26857(12) 0.0336(6) Uani 1 1 d . . .
N39 N 0.91133(18) 0.63308(17) 0.28207(12) 0.0348(6) Uani 1 1 d . . .
C39 C 0.8308(2) 0.5246(2) 0.12949(15) 0.0352(8) Uani 1 1 d . . .
N40 N 0.84555(17) 0.47047(18) 0.15303(12) 0.0346(6) Uani 1 1 d . . .
N41 N 0.87698(18) 0.59745(18) 0.16775(13) 0.0362(7) Uani 1 1 d . . .
C40 C 0.9312(2) 0.5924(2) 0.21895(15) 0.0357(8) Uani 1 1 d . . .
H40 H 0.9932 0.6099 0.2160 0.043 Uiso 1 1 calc R . .
C41 C 0.9422(2) 0.7165(2) 0.31617(17) 0.0402(8) Uani 1 1 d . . .
H41A H 1.0014 0.7326 0.3079 0.048 Uiso 1 1 calc R . .
H41B H 0.9443 0.7276 0.3625 0.048 Uiso 1 1 calc R . .
C42 C 0.8938(2) 0.6649(2) 0.14739(16) 0.0384(8) Uani 1 1 d . . .
H42A H 0.9564 0.6837 0.1504 0.046 Uiso 1 1 calc R . .
H42B H 0.8694 0.6465 0.1019 0.046 Uiso 1 1 calc R . .
C43 C 0.8998(2) 0.7916(2) 0.24470(17) 0.0403(8) Uani 1 1 d . . .
C44 C 0.9916(2) 0.8326(2) 0.2450(2) 0.0525(10) Uani 1 1 d U . .
C45 C 1.0178(3) 0.8378(3) 0.1882(2) 0.0607(12) Uani 1 1 d U . .
H45 H 0.9805 0.8114 0.1490 0.073 Uiso 1 1 calc R . .
C46 C 1.0983(3) 0.8818(3) 0.1900(3) 0.0875(17) Uani 1 1 d U . .
H46 H 1.1161 0.8868 0.1520 0.105 Uiso 1 1 calc R . .
C47 C 1.1536(3) 0.9187(4) 0.2470(4) 0.101(2) Uani 1 1 d U . .
H47 H 1.2095 0.9477 0.2475 0.121 Uiso 1 1 calc R . .
C48 C 1.1290(3) 0.9139(3) 0.3002(3) 0.0808(16) Uani 1 1 d U . .
H48 H 1.1680 0.9390 0.3386 0.097 Uiso 1 1 calc R . .
C49 C 1.0462(3) 0.8724(3) 0.3014(2) 0.0629(12) Uani 1 1 d U . .
H49 H 1.0283 0.8719 0.3406 0.075 Uiso 1 1 calc R . .
C50 C 0.8465(2) 0.8070(2) 0.34316(17) 0.0432(9) Uani 1 1 d . . .
N50 N 0.89097(19) 0.76504(17) 0.29963(13) 0.0372(7) Uani 1 1 d . . .
N51 N 0.8222(2) 0.86249(19) 0.32385(14) 0.0464(8) Uani 1 1 d . . .
O50 O 0.8316(2) 0.79665(19) 0.39279(12) 0.0621(8) Uani 1 1 d . . .
C51 C 0.7755(2) 0.7311(2) 0.16946(15) 0.0333(7) Uani 1 1 d . . .
N52 N 0.85953(18) 0.73069(18) 0.18363(13) 0.0377(7) Uani 1 1 d . . .
N53 N 0.75808(17) 0.79433(17) 0.21459(13) 0.0356(6) Uani 1 1 d . . .
O51 O 0.72590(15) 0.68298(15) 0.12369(10) 0.0389(6) Uani 1 1 d . . .
C52 C 0.8347(2) 0.8471(2) 0.25778(18) 0.0434(9) Uani 1 1 d . . .
C53 C 0.8637(3) 0.9221(2) 0.2441(2) 0.0572(11) Uani 1 1 d U . .
C54 C 0.8459(3) 0.9186(3) 0.1807(3) 0.0746(14) Uani 1 1 d U . .
H54 H 0.8122 0.8715 0.1488 0.090 Uiso 1 1 calc R . .
C55 C 0.8778(4) 0.9836(4) 0.1655(4) 0.104(2) Uani 1 1 d U . .
H55 H 0.8657 0.9811 0.1231 0.124 Uiso 1 1 calc R . .
C56 C 0.9253(4) 1.0495(4) 0.2099(5) 0.128(3) Uani 1 1 d U . .
H56 H 0.9472 1.0934 0.1984 0.154 Uiso 1 1 calc R . .
C57 C 0.9437(3) 1.0559(3) 0.2720(4) 0.108(2) Uani 1 1 d U . .
H57 H 0.9773 1.1038 0.3030 0.130 Uiso 1 1 calc R . .
C58 C 0.9119(3) 0.9901(3) 0.2895(3) 0.0809(16) Uani 1 1 d U . .
H58 H 0.9242 0.9936 0.3322 0.097 Uiso 1 1 calc R . .
C59 C 0.6771(2) 0.8191(2) 0.21436(16) 0.0362(8) Uani 1 1 d . . .
H59A H 0.6407 0.7866 0.1730 0.043 Uiso 1 1 calc R . .
H59B H 0.6893 0.8748 0.2177 0.043 Uiso 1 1 calc R . .
C60 C 0.7549(2) 0.9006(2) 0.35052(17) 0.0458(9) Uani 1 1 d . . .
H60A H 0.7562 0.9463 0.3374 0.055 Uiso 1 1 calc R . .
H60B H 0.7679 0.9216 0.3977 0.055 Uiso 1 1 calc R . .
C61 C 0.6121(3) 0.7790(3) 0.48801(17) 0.0515(10) Uani 1 1 d . . .
O61 O 0.5757(3) 0.7677(2) 0.53647(16) 0.0905(12) Uani 1 1 d . . .
H61 H 0.5978 0.7367 0.5480 0.136 Uiso 1 1 calc R . .
O62 O 0.6382(2) 0.73034(17) 0.44893(13) 0.0622(8) Uani 1 1 d . . .
C62 C 0.6155(3) 0.8617(3) 0.49061(18) 0.0627(13) Uani 1 1 d . . .
H62A H 0.5566 0.8691 0.4864 0.075 Uiso 1 1 calc R . .
H62B H 0.6460 0.9003 0.5325 0.075 Uiso 1 1 calc R . .
O63 O 0.65816(19) 0.87666(16) 0.44095(11) 0.0535(7) Uani 1 1 d . . .
C63 C 0.6152(3) 0.8404(2) 0.37927(16) 0.0435(9) Uani 1 1 d . . .
C64 C 0.5305(3) 0.8003(2) 0.36394(18) 0.0471(9) Uani 1 1 d . . .
H64 H 0.4975 0.7962 0.3966 0.057 Uiso 1 1 calc R . .
C65 C 0.4935(2) 0.7656(2) 0.30024(17) 0.0412(8) Uani 1 1 d . . .
H65 H 0.4348 0.7389 0.2893 0.049 Uiso 1 1 calc R . .
C66 C 0.5428(2) 0.7704(2) 0.25299(15) 0.0337(7) Uani 1 1 d . . .
C67 C 0.6282(2) 0.8121(2) 0.26721(16) 0.0361(8) Uani 1 1 d . . .
C68 C 0.6655(2) 0.8486(2) 0.33137(16) 0.0379(8) Uani 1 1 d . . .
C69 C 0.4629(2) 0.7690(2) 0.16150(15) 0.0333(7) Uani 1 1 d . . .
H69A H 0.4992 0.8218 0.1690 0.040 Uiso 1 1 calc R . .
H69B H 0.4102 0.7760 0.1811 0.040 Uiso 1 1 calc R . .
O69 O 0.50780(15) 0.72712(13) 0.18907(11) 0.0374(5) Uani 1 1 d . . .
C70 C 0.4405(2) 0.72106(19) 0.09050(15) 0.0314(7) Uani 1 1 d . . .
O70 O 0.39532(19) 0.75620(16) 0.06414(11) 0.0518(7) Uani 1 1 d . . .
H70 H 0.3824 0.7295 0.0248 0.078 Uiso 1 1 calc R . .
O71 O 0.46085(19) 0.66115(16) 0.06314(11) 0.0515(7) Uani 1 1 d . . .
N1A N 0.70837(18) 0.59573(18) 0.41641(13) 0.0375(7) Uani 1 1 d . . .
H1A1 H 0.7520 0.5861 0.3931 0.056 Uiso 1 1 calc R . .
H1A2 H 0.7145 0.5812 0.4505 0.056 Uiso 1 1 calc R . .
H1A3 H 0.7094 0.6482 0.4303 0.056 Uiso 1 1 calc R . .
C1A C 0.6255(2) 0.5495(2) 0.37588(15) 0.0394(8) Uani 1 1 d . . .
H1A4 H 0.5790 0.5735 0.3950 0.047 Uiso 1 1 calc R . .
H1A5 H 0.6144 0.4949 0.3753 0.047 Uiso 1 1 calc R . .
C2A C 0.6238(2) 0.5462(2) 0.30789(15) 0.0339(7) Uani 1 1 d . . .
C3A C 0.6463(2) 0.6131(2) 0.29324(16) 0.0384(8) Uani 1 1 d . . .
H3A H 0.6678 0.6633 0.3264 0.046 Uiso 1 1 calc R . .
C4A C 0.6374(2) 0.6066(2) 0.23013(15) 0.0353(8) Uani 1 1 d . . .
H4A H 0.6527 0.6526 0.2202 0.042 Uiso 1 1 calc R . .
C5A C 0.60594(19) 0.53275(19) 0.18075(14) 0.0284(7) Uani 1 1 d . . .
C6A C 0.5856(2) 0.46669(19) 0.19592(14) 0.0287(7) Uani 1 1 d . . .
H6A H 0.5654 0.4162 0.1628 0.034 Uiso 1 1 calc R . .
C7A C 0.5943(2) 0.47281(19) 0.25919(15) 0.0316(7) Uani 1 1 d . . .
H7A H 0.5800 0.4266 0.2691 0.038 Uiso 1 1 calc R . .
C8A C 0.5928(2) 0.5310(2) 0.11360(14) 0.0323(7) Uani 1 1 d . . .
H8A1 H 0.5589 0.5695 0.1126 0.039 Uiso 1 1 calc R . .
H8A2 H 0.6491 0.5474 0.1009 0.039 Uiso 1 1 calc R . .
N8A N 0.5483(2) 0.45152(17) 0.06689(12) 0.0388(7) Uani 1 1 d . . .
H8A3 H 0.5769 0.4151 0.0700 0.058 Uiso 1 1 calc R . .
H8A4 H 0.5469 0.4519 0.0267 0.058 Uiso 1 1 calc R . .
H8A5 H 0.4940 0.4388 0.0754 0.058 Uiso 1 1 calc R . .
O1W O 0.5625(2) 0.6274(2) 0.54105(13) 0.0598(8) Uani 1 1 d D . .
H1W H 0.537(2) 0.620(3) 0.5705(17) 0.090 Uiso 1 1 d D . .
H2W H 0.6123(13) 0.623(3) 0.549(2) 0.090 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O2 C1 O1 126.6(3) . . ?
O2 C1 C2 123.6(3) . . ?
O1 C1 C2 109.8(3) . . ?
C1 O1 H1 109.5 . . ?
O3 C2 C1 107.9(3) . . ?
O3 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O3 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C3 O3 C2 116.0(3) . . ?
O3 C3 C8 116.4(3) . . ?
O3 C3 C4 122.8(3) . . ?
C8 C3 C4 120.8(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 O9 119.6(3) . . ?
C7 C6 O9 118.4(3) . . ?
C6 C7 C8 118.7(3) . . ?
C6 C7 C12 120.4(3) . . ?
C8 C7 C12 120.9(3) . . ?
C3 C8 C7 118.9(3) . . ?
C3 C8 C11 121.6(3) . . ?
C7 C8 C11 119.4(3) . . ?
C9 O9 C6 111.8(2) . . ?
O9 C9 C10 109.4(3) . . ?
O9 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O9 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O11 C10 O10 126.7(3) . . ?
O11 C10 C9 123.3(3) . . ?
O10 C10 C9 110.0(3) . . ?
C10 O10 H10 109.5 . . ?
N20 C11 C8 113.4(3) . . ?
N20 C11 H11A 108.9 . . ?
C8 C11 H11A 108.9 . . ?
N20 C11 H11B 108.9 . . ?
C8 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N22 C12 C7 111.9(2) . . ?
N22 C12 H12A 109.2 . . ?
C7 C12 H12A 109.2 . . ?
N22 C12 H12B 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N20 C13 N22 111.7(3) . . ?
N20 C13 C14 113.4(3) . . ?
N22 C13 C14 111.5(3) . . ?
N20 C13 C22 103.3(2) . . ?
N22 C13 C22 100.8(2) . . ?
C14 C13 C22 115.2(3) . . ?
C19 C14 C15 119.4(3) . . ?
C19 C14 C13 120.5(3) . . ?
C15 C14 C13 120.0(3) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 119.1(4) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
O20 C20 N21 124.5(3) . . ?
O20 C20 N20 126.3(3) . . ?
N21 C20 N20 109.2(3) . . ?
C20 N20 C13 111.5(3) . . ?
C20 N20 C11 119.4(3) . . ?
C13 N20 C11 121.4(3) . . ?
C20 N21 C29 120.4(3) . . ?
C20 N21 C22 112.9(3) . . ?
C29 N21 C22 124.7(3) . . ?
O21 C21 N22 126.1(3) . . ?
O21 C21 N23 125.8(3) . . ?
N22 C21 N23 108.1(3) . . ?
C21 N22 C13 113.9(3) . . ?
C21 N22 C12 124.5(3) . . ?
C13 N22 C12 121.6(3) . . ?
C21 N23 C22 112.7(3) . . ?
C21 N23 C30 118.8(3) . . ?
C22 N23 C30 125.2(3) . . ?
N23 C22 N21 113.7(3) . . ?
N23 C22 C23 113.4(3) . . ?
N21 C22 C23 113.2(3) . . ?
N23 C22 C13 101.5(2) . . ?
N21 C22 C13 100.4(3) . . ?
C23 C22 C13 113.3(3) . . ?
C24 C23 C28 119.5(4) . . ?
C24 C23 C22 120.9(3) . . ?
C28 C23 C22 119.3(3) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 118.5(5) . . ?
C27 C28 H28 120.7 . . ?
C23 C28 H28 120.7 . . ?
N32 C29 N21 113.6(3) . . ?
N32 C29 H29A 108.8 . . ?
N21 C29 H29A 108.8 . . ?
N32 C29 H29B 108.8 . . ?
N21 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N34 C30 N23 114.7(3) . . ?
N34 C30 H30A 108.6 . . ?
N23 C30 H30A 108.6 . . ?
N34 C30 H30B 108.6 . . ?
N23 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
N32 C31 N34 113.8(3) . . ?
N32 C31 C34 103.3(3) . . ?
N34 C31 C34 103.5(2) . . ?
N32 C31 H31 111.9 . . ?
N34 C31 H31 111.9 . . ?
C34 C31 H31 111.9 . . ?
O32 C32 N32 126.8(3) . . ?
O32 C32 N33 124.8(3) . . ?
N32 C32 N33 108.4(3) . . ?
C32 N32 C29 125.9(3) . . ?
C32 N32 C31 112.6(3) . . ?
C29 N32 C31 120.8(3) . . ?
C32 N33 C34 111.8(3) . . ?
C32 N33 C35 121.9(3) . . ?
C34 N33 C35 123.0(3) . . ?
O33 C33 N35 125.0(3) . . ?
O33 C33 N34 126.1(3) . . ?
N35 C33 N34 108.9(3) . . ?
C33 N34 C30 122.4(3) . . ?
C33 N34 C31 111.5(3) . . ?
C30 N34 C31 121.6(3) . . ?
C33 N35 C36 122.3(3) . . ?
C33 N35 C34 112.8(3) . . ?
C36 N35 C34 123.9(3) . . ?
N35 C34 N33 115.2(3) . . ?
N35 C34 C31 103.0(2) . . ?
N33 C34 C31 103.6(2) . . ?
N35 C34 H34 111.5 . . ?
N33 C34 H34 111.5 . . ?
C31 C34 H34 111.5 . . ?
N38 C35 N33 114.1(3) . . ?
N38 C35 H35A 108.7 . . ?
N33 C35 H35A 108.7 . . ?
N38 C35 H35B 108.7 . . ?
N33 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N35 C36 N40 113.9(3) . . ?
N35 C36 H36A 108.8 . . ?
N40 C36 H36A 108.8 . . ?
N35 C36 H36B 108.8 . . ?
N40 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N40 C37 N38 114.3(3) . . ?
N40 C37 C40 102.6(3) . . ?
N38 C37 C40 103.0(3) . . ?
N40 C37 H37 112.0 . . ?
N38 C37 H37 112.0 . . ?
C40 C37 H37 112.0 . . ?
O17 C38 N38 125.9(3) . . ?
O17 C38 N39 125.5(3) . . ?
N38 C38 N39 108.6(3) . . ?
C38 N38 C35 122.1(3) . . ?
C38 N38 C37 112.0(3) . . ?
C35 N38 C37 122.9(3) . . ?
C38 N39 C41 123.4(3) . . ?
C38 N39 C40 112.2(3) . . ?
C41 N39 C40 122.8(3) . . ?
O18 C39 N40 124.9(3) . . ?
O18 C39 N41 125.2(3) . . ?
N40 C39 N41 109.9(3) . . ?
C39 N40 C37 112.4(3) . . ?
C39 N40 C36 123.1(3) . . ?
C37 N40 C36 122.7(3) . . ?
C39 N41 C40 110.4(3) . . ?
C39 N41 C42 123.2(3) . . ?
C40 N41 C42 122.8(3) . . ?
N39 C40 N41 113.9(3) . . ?
N39 C40 C37 104.0(3) . . ?
N41 C40 C37 104.4(3) . . ?
N39 C40 H40 111.4 . . ?
N41 C40 H40 111.4 . . ?
C37 C40 H40 111.4 . . ?
N39 C41 N50 114.6(3) . . ?
N39 C41 H41A 108.6 . . ?
N50 C41 H41A 108.6 . . ?
N39 C41 H41B 108.6 . . ?
N50 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
N52 C42 N41 114.9(3) . . ?
N52 C42 H42A 108.5 . . ?
N41 C42 H42A 108.5 . . ?
N52 C42 H42B 108.5 . . ?
N41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
N52 C43 N50 113.6(3) . . ?
N52 C43 C44 114.3(3) . . ?
N50 C43 C44 111.9(3) . . ?
N52 C43 C52 101.3(3) . . ?
N50 C43 C52 99.6(3) . . ?
C44 C43 C52 114.9(3) . . ?
C49 C44 C45 119.5(4) . . ?
C49 C44 C43 120.7(4) . . ?
C45 C44 C43 119.4(4) . . ?
C46 C45 C44 119.1(5) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 121.4(5) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C48 119.0(5) . . ?
C44 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
O50 C50 N50 124.7(3) . . ?
O50 C50 N51 125.5(4) . . ?
N50 C50 N51 109.8(3) . . ?
C50 N50 C41 120.4(3) . . ?
C50 N50 C43 112.5(3) . . ?
C41 N50 C43 125.0(3) . . ?
C50 N51 C52 110.2(3) . . ?
C50 N51 C60 121.8(3) . . ?
C52 N51 C60 120.6(3) . . ?
O51 C51 N53 126.1(3) . . ?
O51 C51 N52 125.6(3) . . ?
N53 C51 N52 108.3(3) . . ?
C51 N52 C42 120.7(3) . . ?
C51 N52 C43 112.5(3) . . ?
C42 N52 C43 125.4(3) . . ?
C51 N53 C52 112.5(3) . . ?
C51 N53 C59 125.4(3) . . ?
C52 N53 C59 121.0(3) . . ?
N51 C52 N53 110.6(3) . . ?
N51 C52 C53 113.3(3) . . ?
N53 C52 C53 111.9(3) . . ?
N51 C52 C43 104.3(3) . . ?
N53 C52 C43 101.5(3) . . ?
C53 C52 C43 114.4(3) . . ?
C58 C53 C54 119.3(5) . . ?
C58 C53 C52 121.9(4) . . ?
C54 C53 C52 118.6(4) . . ?
C55 C54 C53 120.1(6) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.3(7) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 121.8(6) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C58 119.5(6) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C53 C58 C57 119.0(6) . . ?
C53 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
N53 C59 C67 113.9(3) . . ?
N53 C59 H59A 108.8 . . ?
C67 C59 H59A 108.8 . . ?
N53 C59 H59B 108.8 . . ?
C67 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
N51 C60 C68 115.5(3) . . ?
N51 C60 H60A 108.4 . . ?
C68 C60 H60A 108.4 . . ?
N51 C60 H60B 108.4 . . ?
C68 C60 H60B 108.4 . . ?
H60A C60 H60B 107.5 . . ?
O62 C61 O61 124.1(4) . . ?
O62 C61 C62 125.6(4) . . ?
O61 C61 C62 110.4(3) . . ?
C61 O61 H61 109.5 . . ?
O63 C62 C61 111.5(3) . . ?
O63 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
O63 C62 H62B 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C63 O63 C62 117.5(3) . . ?
C64 C63 O63 124.2(3) . . ?
C64 C63 C68 121.3(3) . . ?
O63 C63 C68 114.5(3) . . ?
C63 C64 C65 119.6(3) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 119.6(4) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 122.0(3) . . ?
C65 C66 O69 118.8(3) . . ?
C67 C66 O69 119.0(3) . . ?
C66 C67 C68 118.8(3) . . ?
C66 C67 C59 119.7(3) . . ?
C68 C67 C59 121.5(3) . . ?
C67 C68 C63 118.7(3) . . ?
C67 C68 C60 121.5(3) . . ?
C63 C68 C60 119.6(3) . . ?
O69 C69 C70 107.8(3) . . ?
O69 C69 H69A 110.1 . . ?
C70 C69 H69A 110.1 . . ?
O69 C69 H69B 110.1 . . ?
C70 C69 H69B 110.1 . . ?
H69A C69 H69B 108.5 . . ?
C66 O69 C69 113.5(2) . . ?
O71 C70 O70 125.6(3) . . ?
O71 C70 C69 125.1(3) . . ?
O70 C70 C69 109.3(3) . . ?
C70 O70 H70 109.5 . . ?
C1A N1A H1A1 109.5 . . ?
C1A N1A H1A2 109.5 . . ?
H1A1 N1A H1A2 109.5 . . ?
C1A N1A H1A3 109.5 . . ?
H1A1 N1A H1A3 109.5 . . ?
H1A2 N1A H1A3 109.5 . . ?
N1A C1A C2A 112.8(3) . . ?
N1A C1A H1A4 109.0 . . ?
C2A C1A H1A4 109.0 . . ?
N1A C1A H1A5 109.0 . . ?
C2A C1A H1A5 109.0 . . ?
H1A4 C1A H1A5 107.8 . . ?
C3A C2A C7A 119.8(3) . . ?
C3A C2A C1A 122.8(3) . . ?
C7A C2A C1A 117.4(3) . . ?
C2A C3A C4A 119.9(3) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A H3A 120.1 . . ?
C3A C4A C5A 120.7(3) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A H4A 119.7 . . ?
C6A C5A C4A 118.8(3) . . ?
C6A C5A C8A 123.5(3) . . ?
C4A C5A C8A 117.6(3) . . ?
C5A C6A C7A 120.8(3) . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A H6A 119.6 . . ?
C2A C7A C6A 120.1(3) . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
N8A C8A C5A 112.5(3) . . ?
N8A C8A H8A1 109.1 . . ?
C5A C8A H8A1 109.1 . . ?
N8A C8A H8A2 109.1 . . ?
C5A C8A H8A2 109.1 . . ?
H8A1 C8A H8A2 107.8 . . ?
C8A N8A H8A3 109.5 . . ?
C8A N8A H8A4 109.5 . . ?
H8A3 N8A H8A4 109.5 . . ?
C8A N8A H8A5 109.5 . . ?
H8A3 N8A H8A5 109.5 . . ?
H8A4 N8A H8A5 109.5 . . ?
H1W O1W H2W 104(2) . . ?
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
C1 O2 1.202(4) . ?
C1 O1 1.307(4) . ?
C1 C2 1.525(4) . ?
O1 H1 0.8400 . ?
C2 O3 1.417(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C3 1.388(4) . ?
C3 C8 1.391(5) . ?
C3 C4 1.396(5) . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(4) . ?
C6 O9 1.407(3) . ?
C7 C8 1.411(4) . ?
C7 C12 1.505(4) . ?
C8 C11 1.509(4) . ?
O9 C9 1.395(4) . ?
C9 C10 1.508(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O11 1.202(4) . ?
C10 O10 1.298(4) . ?
O10 H10 0.8400 . ?
C11 N20 1.475(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N22 1.467(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N20 1.445(4) . ?
C13 N22 1.464(4) . ?
C13 C14 1.510(4) . ?
C13 C22 1.600(5) . ?
C14 C19 1.396(5) . ?
C14 C15 1.397(5) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.358(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
O17 C38 1.225(4) . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
O18 C39 1.249(4) . ?
C19 H19 0.9500 . ?
C20 O20 1.223(4) . ?
C20 N21 1.366(4) . ?
C20 N20 1.372(4) . ?
N21 C29 1.468(4) . ?
N21 C22 1.475(4) . ?
C21 O21 1.234(4) . ?
C21 N22 1.346(4) . ?
C21 N23 1.371(4) . ?
N23 C22 1.456(4) . ?
N23 C30 1.459(4) . ?
C22 C23 1.515(5) . ?
C23 C24 1.400(5) . ?
C23 C28 1.407(5) . ?
C24 C25 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N32 1.433(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N34 1.453(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N32 1.450(4) . ?
C31 N34 1.460(4) . ?
C31 C34 1.546(5) . ?
C31 H31 1.0000 . ?
C32 O32 1.229(4) . ?
C32 N32 1.358(4) . ?
C32 N33 1.380(4) . ?
N33 C34 1.446(4) . ?
N33 C35 1.454(4) . ?
C33 O33 1.234(4) . ?
C33 N35 1.360(4) . ?
C33 N34 1.364(4) . ?
N35 C36 1.443(4) . ?
N35 C34 1.445(4) . ?
C34 H34 1.0000 . ?
C35 N38 1.436(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N40 1.444(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N40 1.441(4) . ?
C37 N38 1.468(4) . ?
C37 C40 1.535(5) . ?
C37 H37 1.0000 . ?
C38 N38 1.362(4) . ?
C38 N39 1.369(4) . ?
N39 C41 1.433(4) . ?
N39 C40 1.448(4) . ?
C39 N40 1.347(4) . ?
C39 N41 1.354(4) . ?
N41 C40 1.452(4) . ?
N41 C42 1.464(4) . ?
C40 H40 1.0000 . ?
C41 N50 1.462(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N52 1.445(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N52 1.453(5) . ?
C43 N50 1.494(4) . ?
C43 C44 1.522(5) . ?
C43 C52 1.583(5) . ?
C44 C49 1.377(6) . ?
C44 C45 1.404(6) . ?
C45 C46 1.378(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.314(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.409(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 O50 1.232(5) . ?
C50 N50 1.360(5) . ?
C50 N51 1.369(5) . ?
N51 C52 1.453(5) . ?
N51 C60 1.456(5) . ?
C51 O51 1.215(4) . ?
C51 N53 1.349(4) . ?
C51 N52 1.376(4) . ?
N53 C52 1.464(4) . ?
N53 C59 1.469(4) . ?
C52 C53 1.522(5) . ?
C53 C58 1.364(6) . ?
C53 C54 1.421(7) . ?
C54 C55 1.382(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.328(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.424(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C67 1.497(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C68 1.508(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O62 1.186(4) . ?
C61 O61 1.332(5) . ?
C61 C62 1.509(6) . ?
O61 H61 0.8400 . ?
C62 O63 1.428(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O63 C63 1.385(4) . ?
C63 C64 1.378(6) . ?
C63 C68 1.420(5) . ?
C64 C65 1.392(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.395(5) . ?
C66 O69 1.400(4) . ?
C67 C68 1.403(5) . ?
C69 O69 1.426(4) . ?
C69 C70 1.516(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O71 1.190(4) . ?
C70 O70 1.314(4) . ?
O70 H70 0.8400 . ?
N1A C1A 1.486(4) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N1A H1A3 0.9100 . ?
C1A C2A 1.515(4) . ?
C1A H1A4 0.9900 . ?
C1A H1A5 0.9900 . ?
C2A C3A 1.382(5) . ?
C2A C7A 1.387(5) . ?
C3A C4A 1.385(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.401(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.373(4) . ?
C5A C8A 1.509(4) . ?
C6A C7A 1.391(4) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A N8A 1.484(4) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
N8A H8A3 0.9100 . ?
N8A H8A4 0.9100 . ?
N8A H8A5 0.9100 . ?
O1W H1W 0.839(10) . ?
O1W H2W 0.845(10) . ?
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
O1 H1 O32 0.84 1.90 2.714(3) 164 2_666
O10 H10 O18 0.84 1.79 2.597(3) 161 2_665
O61 H61 O1W 0.84 1.94 2.615(5) 136 .
O70 H70 O33 0.84 1.85 2.690(3) 177 2_665
N1A H1A1 O17 0.91 1.88 2.760(4) 161 .
N1A H1A2 O2 0.91 2.00 2.799(4) 146 2_666
N1A H1A3 O62 0.91 2.03 2.831(4) 146 .
N8A H8A3 O33 0.91 2.16 3.063(4) 172 .
N8A H8A4 O11 0.91 2.25 2.995(4) 139 2_665
N8A H8A4 O71 0.91 2.33 2.921(4) 123 2_665
N8A H8A5 O9 0.91 2.41 3.183(4) 142 .
N8A H8A5 O11 0.91 2.44 2.985(4) 119 .
N8A H8A5 O21 0.91 2.53 3.008(4) 113 .
O1W H1W O20 0.839(10) 1.92(2) 2.711(3) 157(5) 2_666
O1W H2W O2 0.845(10) 2.27(5) 2.828(4) 124(5) 2_666
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
O2 C1 C2 O3 7.6(5) . . . . ?
O1 C1 C2 O3 -173.5(3) . . . . ?
C1 C2 O3 C3 166.4(3) . . . . ?
C2 O3 C3 C8 -159.4(3) . . . . ?
C2 O3 C3 C4 22.4(5) . . . . ?
O3 C3 C4 C5 178.7(3) . . . . ?
C8 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 3.0(5) . . . . ?
C4 C5 C6 C7 -3.4(5) . . . . ?
C4 C5 C6 O9 -179.6(3) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
O9 C6 C7 C8 176.5(3) . . . . ?
C5 C6 C7 C12 179.5(3) . . . . ?
O9 C6 C7 C12 -4.3(4) . . . . ?
O3 C3 C8 C7 178.1(3) . . . . ?
C4 C3 C8 C7 -3.6(5) . . . . ?
O3 C3 C8 C11 -2.5(5) . . . . ?
C4 C3 C8 C11 175.8(3) . . . . ?
C6 C7 C8 C3 3.1(5) . . . . ?
C12 C7 C8 C3 -176.0(3) . . . . ?
C6 C7 C8 C11 -176.3(3) . . . . ?
C12 C7 C8 C11 4.6(4) . . . . ?
C5 C6 O9 C9 -65.4(4) . . . . ?
C7 C6 O9 C9 118.3(3) . . . . ?
C6 O9 C9 C10 -164.4(3) . . . . ?
O9 C9 C10 O11 -20.5(6) . . . . ?
O9 C9 C10 O10 161.9(4) . . . . ?
C3 C8 C11 N20 -119.9(3) . . . . ?
C7 C8 C11 N20 59.5(4) . . . . ?
C6 C7 C12 N22 115.6(3) . . . . ?
C8 C7 C12 N22 -65.3(4) . . . . ?
N20 C13 C14 C19 -28.2(4) . . . . ?
N22 C13 C14 C19 -155.3(3) . . . . ?
C22 C13 C14 C19 90.7(4) . . . . ?
N20 C13 C14 C15 154.0(3) . . . . ?
N22 C13 C14 C15 26.9(4) . . . . ?
C22 C13 C14 C15 -87.2(4) . . . . ?
C19 C14 C15 C16 -1.9(6) . . . . ?
C13 C14 C15 C16 176.0(4) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C17 C18 C19 C14 0.2(6) . . . . ?
C15 C14 C19 C18 1.0(5) . . . . ?
C13 C14 C19 C18 -176.9(3) . . . . ?
O20 C20 N20 C13 169.3(3) . . . . ?
N21 C20 N20 C13 -10.8(3) . . . . ?
O20 C20 N20 C11 19.4(4) . . . . ?
N21 C20 N20 C11 -160.8(2) . . . . ?
N22 C13 N20 C20 -91.3(3) . . . . ?
C14 C13 N20 C20 141.7(3) . . . . ?
C22 C13 N20 C20 16.3(3) . . . . ?
N22 C13 N20 C11 58.0(4) . . . . ?
C14 C13 N20 C11 -69.0(4) . . . . ?
C22 C13 N20 C11 165.5(3) . . . . ?
C8 C11 N20 C20 66.5(3) . . . . ?
C8 C11 N20 C13 -80.3(3) . . . . ?
O20 C20 N21 C29 15.0(5) . . . . ?
N20 C20 N21 C29 -164.9(3) . . . . ?
O20 C20 N21 C22 179.5(3) . . . . ?
N20 C20 N21 C22 -0.3(3) . . . . ?
O21 C21 N22 C13 175.0(3) . . . . ?
N23 C21 N22 C13 -3.3(4) . . . . ?
O21 C21 N22 C12 -5.9(5) . . . . ?
N23 C21 N22 C12 175.8(3) . . . . ?
N20 C13 N22 C21 121.9(3) . . . . ?
C14 C13 N22 C21 -110.0(3) . . . . ?
C22 C13 N22 C21 12.7(3) . . . . ?
N20 C13 N22 C12 -57.2(4) . . . . ?
C14 C13 N22 C12 70.8(4) . . . . ?
C22 C13 N22 C12 -166.4(3) . . . . ?
C7 C12 N22 C21 -99.7(3) . . . . ?
C7 C12 N22 C13 79.3(4) . . . . ?
O21 C21 N23 C22 172.4(3) . . . . ?
N22 C21 N23 C22 -9.3(4) . . . . ?
O21 C21 N23 C30 11.7(5) . . . . ?
N22 C21 N23 C30 -170.0(3) . . . . ?
C21 N23 C22 N21 -90.6(3) . . . . ?
C30 N23 C22 N21 68.7(4) . . . . ?
C21 N23 C22 C23 138.2(3) . . . . ?
C30 N23 C22 C23 -62.6(4) . . . . ?
C21 N23 C22 C13 16.3(3) . . . . ?
C30 N23 C22 C13 175.6(3) . . . . ?
C20 N21 C22 N23 117.3(3) . . . . ?
C29 N21 C22 N23 -79.0(4) . . . . ?
C20 N21 C22 C23 -111.3(3) . . . . ?
C29 N21 C22 C23 52.4(4) . . . . ?
C20 N21 C22 C13 9.7(3) . . . . ?
C29 N21 C22 C13 173.5(3) . . . . ?
N20 C13 C22 N23 -131.9(2) . . . . ?
N22 C13 C22 N23 -16.3(3) . . . . ?
C14 C13 C22 N23 103.8(3) . . . . ?
N20 C13 C22 N21 -14.9(3) . . . . ?
N22 C13 C22 N21 100.8(3) . . . . ?
C14 C13 C22 N21 -139.1(3) . . . . ?
N20 C13 C22 C23 106.2(3) . . . . ?
N22 C13 C22 C23 -138.2(3) . . . . ?
C14 C13 C22 C23 -18.1(4) . . . . ?
N23 C22 C23 C24 -24.7(5) . . . . ?
N21 C22 C23 C24 -156.3(3) . . . . ?
C13 C22 C23 C24 90.2(4) . . . . ?
N23 C22 C23 C28 161.5(3) . . . . ?
N21 C22 C23 C28 29.9(5) . . . . ?
C13 C22 C23 C28 -83.5(4) . . . . ?
C28 C23 C24 C25 -0.1(6) . . . . ?
C22 C23 C24 C25 -173.9(4) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C26 C27 C28 C23 -0.9(7) . . . . ?
C24 C23 C28 C27 0.7(6) . . . . ?
C22 C23 C28 C27 174.5(4) . . . . ?
C20 N21 C29 N32 -104.2(3) . . . . ?
C22 N21 C29 N32 93.2(4) . . . . ?
C21 N23 C30 N34 77.5(4) . . . . ?
C22 N23 C30 N34 -80.6(4) . . . . ?
O32 C32 N32 C29 -6.1(5) . . . . ?
N33 C32 N32 C29 173.8(3) . . . . ?
O32 C32 N32 C31 -176.4(3) . . . . ?
N33 C32 N32 C31 3.4(4) . . . . ?
N21 C29 N32 C32 105.3(4) . . . . ?
N21 C29 N32 C31 -85.0(4) . . . . ?
N34 C31 N32 C32 -111.2(3) . . . . ?
C34 C31 N32 C32 0.3(3) . . . . ?
N34 C31 N32 C29 77.9(4) . . . . ?
C34 C31 N32 C29 -170.6(3) . . . . ?
O32 C32 N33 C34 173.8(3) . . . . ?
N32 C32 N33 C34 -6.0(3) . . . . ?
O32 C32 N33 C35 13.9(5) . . . . ?
N32 C32 N33 C35 -165.9(3) . . . . ?
O33 C33 N34 C30 19.7(5) . . . . ?
N35 C33 N34 C30 -161.2(3) . . . . ?
O33 C33 N34 C31 176.1(3) . . . . ?
N35 C33 N34 C31 -4.8(4) . . . . ?
N23 C30 N34 C33 -113.8(3) . . . . ?
N23 C30 N34 C31 92.1(3) . . . . ?
N32 C31 N34 C33 117.5(3) . . . . ?
C34 C31 N34 C33 6.1(3) . . . . ?
N32 C31 N34 C30 -85.8(4) . . . . ?
C34 C31 N34 C30 162.8(3) . . . . ?
O33 C33 N35 C36 -11.2(5) . . . . ?
N34 C33 N35 C36 169.7(3) . . . . ?
O33 C33 N35 C34 -179.7(3) . . . . ?
N34 C33 N35 C34 1.1(4) . . . . ?
C33 N35 C34 N33 -109.3(3) . . . . ?
C36 N35 C34 N33 82.3(4) . . . . ?
C33 N35 C34 C31 2.6(3) . . . . ?
C36 N35 C34 C31 -165.7(3) . . . . ?
C32 N33 C34 N35 117.6(3) . . . . ?
C35 N33 C34 N35 -82.7(4) . . . . ?
C32 N33 C34 C31 5.9(3) . . . . ?
C35 N33 C34 C31 165.6(3) . . . . ?
N32 C31 C34 N35 -123.9(3) . . . . ?
N34 C31 C34 N35 -5.0(3) . . . . ?
N32 C31 C34 N33 -3.6(3) . . . . ?
N34 C31 C34 N33 115.3(3) . . . . ?
C32 N33 C35 N38 -119.7(3) . . . . ?
C34 N33 C35 N38 82.6(4) . . . . ?
C33 N35 C36 N40 111.0(3) . . . . ?
C34 N35 C36 N40 -81.7(4) . . . . ?
O17 C38 N38 C35 -13.2(5) . . . . ?
N39 C38 N38 C35 165.9(3) . . . . ?
O17 C38 N38 C37 -174.0(3) . . . . ?
N39 C38 N38 C37 5.1(4) . . . . ?
N33 C35 N38 C38 119.2(3) . . . . ?
N33 C35 N38 C37 -82.1(4) . . . . ?
N40 C37 N38 C38 -115.9(3) . . . . ?
C40 C37 N38 C38 -5.4(3) . . . . ?
N40 C37 N38 C35 83.4(4) . . . . ?
C40 C37 N38 C35 -166.0(3) . . . . ?
O17 C38 N39 C41 11.0(5) . . . . ?
N38 C38 N39 C41 -168.1(3) . . . . ?
O17 C38 N39 C40 176.6(3) . . . . ?
N38 C38 N39 C40 -2.5(4) . . . . ?
O18 C39 N40 C37 178.4(3) . . . . ?
N41 C39 N40 C37 -1.7(4) . . . . ?
O18 C39 N40 C36 13.2(5) . . . . ?
N41 C39 N40 C36 -166.9(3) . . . . ?
N38 C37 N40 C39 109.9(3) . . . . ?
C40 C37 N40 C39 -0.9(3) . . . . ?
N38 C37 N40 C36 -84.8(4) . . . . ?
C40 C37 N40 C36 164.4(3) . . . . ?
N35 C36 N40 C39 -112.6(3) . . . . ?
N35 C36 N40 C37 83.6(4) . . . . ?
O18 C39 N41 C40 -176.3(3) . . . . ?
N40 C39 N41 C40 3.8(4) . . . . ?
O18 C39 N41 C42 -17.3(5) . . . . ?
N40 C39 N41 C42 162.8(3) . . . . ?
C38 N39 C40 N41 112.1(3) . . . . ?
C41 N39 C40 N41 -82.3(4) . . . . ?
C38 N39 C40 C37 -0.9(3) . . . . ?
C41 N39 C40 C37 164.8(3) . . . . ?
C39 N41 C40 N39 -116.9(3) . . . . ?
C42 N41 C40 N39 84.0(4) . . . . ?
C39 N41 C40 C37 -4.2(3) . . . . ?
C42 N41 C40 C37 -163.3(3) . . . . ?
N40 C37 C40 N39 122.6(3) . . . . ?
N38 C37 C40 N39 3.5(3) . . . . ?
N40 C37 C40 N41 3.0(3) . . . . ?
N38 C37 C40 N41 -116.1(3) . . . . ?
C38 N39 C41 N50 -112.2(3) . . . . ?
C40 N39 C41 N50 83.7(4) . . . . ?
C39 N41 C42 N52 118.1(3) . . . . ?
C40 N41 C42 N52 -85.4(4) . . . . ?
N52 C43 C44 C49 -159.6(4) . . . . ?
N50 C43 C44 C49 -28.6(5) . . . . ?
C52 C43 C44 C49 83.9(5) . . . . ?
N52 C43 C44 C45 28.0(5) . . . . ?
N50 C43 C44 C45 158.9(4) . . . . ?
C52 C43 C44 C45 -88.5(5) . . . . ?
C49 C44 C45 C46 1.0(7) . . . . ?
C43 C44 C45 C46 173.6(4) . . . . ?
C44 C45 C46 C47 1.6(8) . . . . ?
C45 C46 C47 C48 -1.7(9) . . . . ?
C46 C47 C48 C49 -0.9(9) . . . . ?
C45 C44 C49 C48 -3.5(7) . . . . ?
C43 C44 C49 C48 -176.0(4) . . . . ?
C47 C48 C49 C44 3.5(8) . . . . ?
O50 C50 N50 C41 -14.8(6) . . . . ?
N51 C50 N50 C41 164.5(3) . . . . ?
O50 C50 N50 C43 -179.2(4) . . . . ?
N51 C50 N50 C43 0.0(4) . . . . ?
N39 C41 N50 C50 113.0(4) . . . . ?
N39 C41 N50 C43 -84.5(4) . . . . ?
N52 C43 N50 C50 -117.8(3) . . . . ?
C44 C43 N50 C50 110.9(4) . . . . ?
C52 C43 N50 C50 -11.0(4) . . . . ?
N52 C43 N50 C41 78.5(4) . . . . ?
C44 C43 N50 C41 -52.7(5) . . . . ?
C52 C43 N50 C41 -174.6(3) . . . . ?
O50 C50 N51 C52 -168.2(4) . . . . ?
N50 C50 N51 C52 12.6(4) . . . . ?
O50 C50 N51 C60 -18.2(6) . . . . ?
N50 C50 N51 C60 162.6(3) . . . . ?
O51 C51 N52 C42 -7.4(5) . . . . ?
N53 C51 N52 C42 173.2(3) . . . . ?
O51 C51 N52 C43 -174.4(3) . . . . ?
N53 C51 N52 C43 6.1(4) . . . . ?
N41 C42 N52 C51 -83.1(4) . . . . ?
N41 C42 N52 C43 82.2(4) . . . . ?
N50 C43 N52 C51 89.8(3) . . . . ?
C44 C43 N52 C51 -140.1(3) . . . . ?
C52 C43 N52 C51 -16.0(3) . . . . ?
N50 C43 N52 C42 -76.5(4) . . . . ?
C44 C43 N52 C42 53.6(4) . . . . ?
C52 C43 N52 C42 177.7(3) . . . . ?
O51 C51 N53 C52 -171.4(3) . . . . ?
N52 C51 N53 C52 8.1(4) . . . . ?
O51 C51 N53 C59 -4.0(5) . . . . ?
N52 C51 N53 C59 175.4(3) . . . . ?
C50 N51 C52 N53 89.5(4) . . . . ?
C60 N51 C52 N53 -61.0(4) . . . . ?
C50 N51 C52 C53 -144.0(3) . . . . ?
C60 N51 C52 C53 65.6(4) . . . . ?
C50 N51 C52 C43 -18.9(4) . . . . ?
C60 N51 C52 C43 -169.4(3) . . . . ?
C51 N53 C52 N51 -127.4(3) . . . . ?
C59 N53 C52 N51 64.6(4) . . . . ?
C51 N53 C52 C53 105.3(4) . . . . ?
C59 N53 C52 C53 -62.7(4) . . . . ?
C51 N53 C52 C43 -17.2(4) . . . . ?
C59 N53 C52 C43 174.8(3) . . . . ?
N52 C43 C52 N51 133.7(3) . . . . ?
N50 C43 C52 N51 17.1(3) . . . . ?
C44 C43 C52 N51 -102.6(4) . . . . ?
N52 C43 C52 N53 18.7(3) . . . . ?
N50 C43 C52 N53 -97.9(3) . . . . ?
C44 C43 C52 N53 142.4(3) . . . . ?
N52 C43 C52 C53 -102.0(3) . . . . ?
N50 C43 C52 C53 141.4(3) . . . . ?
C44 C43 C52 C53 21.8(5) . . . . ?
N51 C52 C53 C58 30.4(6) . . . . ?
N53 C52 C53 C58 156.3(4) . . . . ?
C43 C52 C53 C58 -89.0(5) . . . . ?
N51 C52 C53 C54 -155.1(4) . . . . ?
N53 C52 C53 C54 -29.3(5) . . . . ?
C43 C52 C53 C54 85.5(5) . . . . ?
C58 C53 C54 C55 0.3(7) . . . . ?
C52 C53 C54 C55 -174.3(5) . . . . ?
C53 C54 C55 C56 0.2(9) . . . . ?
C54 C55 C56 C57 -0.7(11) . . . . ?
C55 C56 C57 C58 0.7(11) . . . . ?
C54 C53 C58 C57 -0.3(7) . . . . ?
C52 C53 C58 C57 174.1(4) . . . . ?
C56 C57 C58 C53 -0.2(9) . . . . ?
C51 N53 C59 C67 113.7(3) . . . . ?
C52 N53 C59 C67 -79.9(4) . . . . ?
C50 N51 C60 C68 -70.5(4) . . . . ?
C52 N51 C60 C68 76.5(4) . . . . ?
O62 C61 C62 O63 -2.5(6) . . . . ?
O61 C61 C62 O63 177.1(4) . . . . ?
C61 C62 O63 C63 72.7(4) . . . . ?
C62 O63 C63 C64 9.4(5) . . . . ?
C62 O63 C63 C68 -171.5(3) . . . . ?
O63 C63 C64 C65 -179.8(3) . . . . ?
C68 C63 C64 C65 1.2(6) . . . . ?
C63 C64 C65 C66 1.5(5) . . . . ?
C64 C65 C66 C67 -2.9(5) . . . . ?
C64 C65 C66 O69 172.1(3) . . . . ?
C65 C66 C67 C68 1.5(5) . . . . ?
O69 C66 C67 C68 -173.5(3) . . . . ?
C65 C66 C67 C59 -176.5(3) . . . . ?
O69 C66 C67 C59 8.5(5) . . . . ?
N53 C59 C67 C66 -127.1(3) . . . . ?
N53 C59 C67 C68 55.0(4) . . . . ?
C66 C67 C68 C63 1.2(5) . . . . ?
C59 C67 C68 C63 179.2(3) . . . . ?
C66 C67 C68 C60 -174.4(3) . . . . ?
C59 C67 C68 C60 3.6(5) . . . . ?
C64 C63 C68 C67 -2.6(5) . . . . ?
O63 C63 C68 C67 178.3(3) . . . . ?
C64 C63 C68 C60 173.1(3) . . . . ?
O63 C63 C68 C60 -6.0(5) . . . . ?
N51 C60 C68 C67 -59.9(5) . . . . ?
N51 C60 C68 C63 124.5(4) . . . . ?
C65 C66 O69 C69 88.8(4) . . . . ?
C67 C66 O69 C69 -96.0(3) . . . . ?
C70 C69 O69 C66 171.4(3) . . . . ?
O69 C69 C70 O71 -3.2(5) . . . . ?
O69 C69 C70 O70 177.0(3) . . . . ?
N1A C1A C2A C3A -51.5(5) . . . . ?
N1A C1A C2A C7A 131.6(3) . . . . ?
C7A C2A C3A C4A 1.5(5) . . . . ?
C1A C2A C3A C4A -175.3(3) . . . . ?
C2A C3A C4A C5A -0.2(5) . . . . ?
C3A C4A C5A C6A -1.2(5) . . . . ?
C3A C4A C5A C8A 176.3(3) . . . . ?
C4A C5A C6A C7A 1.3(5) . . . . ?
C8A C5A C6A C7A -176.0(3) . . . . ?
C3A C2A C7A C6A -1.4(5) . . . . ?
C1A C2A C7A C6A 175.5(3) . . . . ?
C5A C6A C7A C2A 0.0(5) . . . . ?
C6A C5A C8A N8A 5.3(4) . . . . ?
C4A C5A C8A N8A -172.0(3) . . . . ?
