#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:37:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178434 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/55/4025537.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_4025537
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_absolute_configuration unk
_chemical_formula_moiety
'C50 H52 N16 O20, C10 H30 N4, 4(C2 F3 O2), 7(C2 H F3 O2), 2(H2 O)'
_chemical_formula_sum            'C82 H93 F33 N20 O44'
_chemical_formula_weight         2689.76
_chemical_name_common            Ph2CB4@tetra-ammonium
_chemical_name_systematic
;
Ph2CB4@tetra-ammonium
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                90.00
_cell_angle_beta                 121.6142(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.448(3)
_cell_length_b                   23.608(3)
_cell_length_c                   19.660(2)
_cell_measurement_reflns_used    32335
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.3
_cell_volume                     10849(2)
_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      250(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      366,366,366,720
_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      0.0076273
_diffrn_orient_matrix_UB_12      0.0373846
_diffrn_orient_matrix_UB_13      -0.0165339
_diffrn_orient_matrix_UB_21      -0.0411776
_diffrn_orient_matrix_UB_22      0.0027275
_diffrn_orient_matrix_UB_23      -0.0435205
_diffrn_orient_matrix_UB_31      -0.0087324
_diffrn_orient_matrix_UB_32      0.0197208
_diffrn_orient_matrix_UB_33      0.0374115
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66440
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.02
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       prism
_exptl_crystal_F_000             5496
_exptl_crystal_id                'Isaacs/Ma Me-Host spermine CB4@C2Ph(OR)2'
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1988
_refine_ls_number_reflns         24400
_refine_ls_number_restraints     1089
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.01P)²+13.945P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.959
_reflns_number_gt                21942
_reflns_number_total             24400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100760g_si_004.cif
_cod_data_source_block           1817
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        10850(2)
_cod_database_code               4025537
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_frame_width-ccd -0.5
_diffrn_measurement_total_frames-ccd 1818
_diffrn_measurement_frame_time-ccd 20
_diffrn_measurement_total_time-ccd 13.1
_diffrn_detector_distance-ccd    5.800
_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40951(11) 0.07997(11) 0.56327(15) 0.0370(5) Uani 1 1 d . . .
C2 C 0.44170(13) 0.06316(14) 0.53201(16) 0.0489(7) Uani 1 1 d . . .
H2 H 0.4235 0.0522 0.4781 0.068(10) Uiso 1 1 calc R . .
C3 C 0.50098(13) 0.06221(13) 0.57957(17) 0.0477(7) Uani 1 1 d . . .
H3 H 0.5229 0.0511 0.5578 0.044(8) Uiso 1 1 calc R . .
C4 C 0.52758(11) 0.07747(11) 0.65850(15) 0.0358(5) Uani 1 1 d . . .
C5 C 0.49591(10) 0.09537(9) 0.69125(14) 0.0300(5) Uani 1 1 d . . .
C6 C 0.43643(10) 0.09826(10) 0.64297(14) 0.0301(5) Uani 1 1 d . . .
O7 O 0.35057(8) 0.07964(9) 0.52157(11) 0.0454(5) Uani 1 1 d . . .
C8 C 0.32125(12) 0.06221(12) 0.44042(15) 0.0459(7) Uani 1 1 d . . .
H8A H 0.2834 0.0478 0.4253 0.058(7) Uiso 1 1 calc R . .
H8B H 0.3425 0.0312 0.4345 0.058(7) Uiso 1 1 calc R . .
C9 C 0.31441(10) 0.10982(11) 0.38504(15) 0.0362(5) Uani 1 1 d . . .
O10 O 0.29642(10) 0.09061(9) 0.31252(12) 0.0507(5) Uani 1 1 d D . .
H10 H 0.2903(15) 0.1168(11) 0.2811(17) 0.062(11) Uiso 1 1 d D . .
O11 O 0.32252(9) 0.15880(8) 0.40354(12) 0.0475(5) Uani 1 1 d . . .
O12 O 0.58755(7) 0.07918(8) 0.70428(11) 0.0397(4) Uani 1 1 d . . .
C13 C 0.61424(11) 0.02935(11) 0.74936(15) 0.0369(5) Uani 1 1 d . . .
H13A H 0.6100 -0.0017 0.7136 0.047(6) Uiso 1 1 calc R . .
H13B H 0.5963 0.0180 0.7791 0.047(6) Uiso 1 1 calc R . .
C14 C 0.67637(11) 0.04183(11) 0.80611(16) 0.0370(5) Uani 1 1 d . . .
O15 O 0.70493(9) -0.00485(8) 0.84123(14) 0.0494(5) Uani 1 1 d D . .
H15 H 0.7354(11) 0.0029(18) 0.8826(16) 0.087(15) Uiso 1 1 d D . .
O16 O 0.69804(8) 0.08801(8) 0.81826(13) 0.0495(5) Uani 1 1 d . . .
C17 C 0.40109(10) 0.12262(10) 0.67521(15) 0.0333(5) Uani 1 1 d . . .
H17A H 0.3605 0.1212 0.6331 0.038(5) Uiso 1 1 calc R . .
H17B H 0.4064 0.0990 0.7196 0.038(5) Uiso 1 1 calc R . .
C18 C 0.52673(10) 0.11263(10) 0.77867(14) 0.0308(5) Uani 1 1 d . . .
H18A H 0.5126 0.0895 0.8061 0.030(5) Uiso 1 1 calc R . .
H18B H 0.5677 0.1049 0.8035 0.030(5) Uiso 1 1 calc R . .
N19 N 0.41668(8) 0.18128(8) 0.70298(12) 0.0302(4) Uani 1 1 d . . .
C20 C 0.46640(10) 0.19466(10) 0.78103(13) 0.0285(5) Uani 1 1 d . . .
C21 C 0.45906(12) 0.17551(12) 0.84919(15) 0.0406(6) Uani 1 1 d . . .
H21A H 0.4585 0.1345 0.8506 0.054(5) Uiso 1 1 calc R . .
H21B H 0.4233 0.1902 0.8409 0.054(5) Uiso 1 1 calc R . .
H21C H 0.4907 0.1896 0.8994 0.054(5) Uiso 1 1 calc R . .
N22 N 0.51883(8) 0.17216(8) 0.78945(11) 0.0291(4) Uani 1 1 d . . .
C23 C 0.40616(10) 0.22334(10) 0.64902(14) 0.0301(5) Uani 1 1 d . . .
O24 O 0.37223(7) 0.22099(8) 0.57718(10) 0.0391(4) Uani 1 1 d . . .
C25 C 0.55876(10) 0.21229(10) 0.80748(13) 0.0297(5) Uani 1 1 d . . .
O26 O 0.60762(7) 0.20470(8) 0.82205(11) 0.0386(4) Uani 1 1 d . . .
N27 N 0.43999(8) 0.26909(8) 0.68900(11) 0.0286(4) Uani 1 1 d . . .
C28 C 0.47457(10) 0.25984(10) 0.77628(13) 0.0277(5) Uani 1 1 d . . .
C29 C 0.45558(12) 0.29703(11) 0.82124(16) 0.0389(6) Uani 1 1 d . . .
H29A H 0.4788 0.2888 0.8779 0.050(5) Uiso 1 1 calc R . .
H29B H 0.4157 0.2895 0.8023 0.050(5) Uiso 1 1 calc R . .
H29C H 0.4601 0.3366 0.8122 0.050(5) Uiso 1 1 calc R . .
N30 N 0.53603(8) 0.26378(8) 0.80783(11) 0.0294(4) Uani 1 1 d . . .
C31 C 0.42956(10) 0.32342(10) 0.65021(14) 0.0297(5) Uani 1 1 d . . .
H31A H 0.4251 0.3519 0.6828 0.025(4) Uiso 1 1 calc R . .
H31B H 0.3935 0.3216 0.5985 0.025(4) Uiso 1 1 calc R . .
C32 C 0.56859(10) 0.31494(10) 0.82462(13) 0.0311(5) Uani 1 1 d . . .
H32A H 0.6080 0.3075 0.8680 0.024(4) Uiso 1 1 calc R . .
H32B H 0.5526 0.3436 0.8436 0.024(4) Uiso 1 1 calc R . .
N33 N 0.47455(8) 0.34157(8) 0.63724(11) 0.0279(4) Uani 1 1 d . . .
C34 C 0.52413(10) 0.37328(9) 0.69690(14) 0.0270(4) Uani 1 1 d . . .
H34 H 0.5132 0.4034 0.7214 0.030(7) Uiso 1 1 calc R . .
N35 N 0.56997(8) 0.33830(8) 0.75690(12) 0.0299(4) Uani 1 1 d . . .
C36 C 0.46780(9) 0.34485(9) 0.56395(13) 0.0265(5) Uani 1 1 d . . .
O37 O 0.42740(7) 0.32536(8) 0.50165(10) 0.0357(4) Uani 1 1 d . . .
C38 C 0.61902(10) 0.34387(10) 0.75605(14) 0.0295(5) Uani 1 1 d . . .
O39 O 0.66550(7) 0.32261(7) 0.80302(10) 0.0370(4) Uani 1 1 d . . .
N40 N 0.51359(8) 0.37328(9) 0.57054(12) 0.0298(4) Uani 1 1 d . . .
C41 C 0.54917(10) 0.39815(9) 0.64920(14) 0.0274(5) Uani 1 1 d . . .
H41 H 0.5474 0.4400 0.6474 0.029(6) Uiso 1 1 calc R . .
N42 N 0.60774(8) 0.37771(8) 0.69256(12) 0.0295(4) Uani 1 1 d . . .
C43 C 0.51457(10) 0.39339(11) 0.50180(15) 0.0346(5) Uani 1 1 d . . .
H43A H 0.5177 0.4348 0.5044 0.034(5) Uiso 1 1 calc R . .
H43B H 0.4782 0.3836 0.4533 0.034(5) Uiso 1 1 calc R . .
C44 C 0.65216(10) 0.40188(10) 0.68266(15) 0.0313(5) Uani 1 1 d . . .
H44A H 0.6453 0.4427 0.6731 0.035(5) Uiso 1 1 calc R . .
H44B H 0.6891 0.3969 0.7324 0.035(5) Uiso 1 1 calc R . .
N45 N 0.56115(8) 0.37023(9) 0.49563(12) 0.0322(4) Uani 1 1 d . . .
C46 C 0.61785(10) 0.39495(9) 0.53540(14) 0.0274(5) Uani 1 1 d . . .
H46 H 0.6164 0.4367 0.5302 0.034(7) Uiso 1 1 calc R . .
N47 N 0.65526(8) 0.37705(8) 0.61766(11) 0.0282(4) Uani 1 1 d . . .
C48 C 0.55174(10) 0.33363(10) 0.43604(13) 0.0298(5) Uani 1 1 d . . .
O49 O 0.50672(7) 0.30876(8) 0.39159(10) 0.0375(4) Uani 1 1 d . . .
C50 C 0.70199(10) 0.34839(9) 0.62874(14) 0.0266(4) Uani 1 1 d . . .
O51 O 0.74339(7) 0.33355(7) 0.69298(10) 0.0347(4) Uani 1 1 d . . .
N52 N 0.60094(8) 0.32912(8) 0.43447(12) 0.0292(4) Uani 1 1 d . . .
C53 C 0.64531(9) 0.36689(9) 0.49177(13) 0.0259(4) Uani 1 1 d . . .
H53 H 0.6561 0.3954 0.4651 0.020(6) Uiso 1 1 calc R . .
N54 N 0.69480(8) 0.33850(8) 0.55558(11) 0.0289(4) Uani 1 1 d . . .
C55 C 0.60300(10) 0.30313(10) 0.36875(14) 0.0312(5) Uani 1 1 d . . .
H55A H 0.5638 0.2955 0.3250 0.025(4) Uiso 1 1 calc R . .
H55B H 0.6199 0.3302 0.3491 0.025(4) Uiso 1 1 calc R . .
C56 C 0.74010(10) 0.31608(10) 0.54578(15) 0.0294(5) Uani 1 1 d . . .
H56A H 0.7454 0.3415 0.5107 0.027(4) Uiso 1 1 calc R . .
H56B H 0.7759 0.3157 0.5979 0.027(4) Uiso 1 1 calc R . .
N57 N 0.63517(8) 0.25119(8) 0.38938(12) 0.0303(4) Uani 1 1 d . . .
C58 C 0.69749(10) 0.24622(10) 0.42713(14) 0.0294(5) Uani 1 1 d . . .
C59 C 0.71945(12) 0.27923(12) 0.38243(16) 0.0425(6) Uani 1 1 d . . .
H59A H 0.6988 0.2677 0.3268 0.049(5) Uiso 1 1 calc R . .
H59B H 0.7599 0.2717 0.4059 0.049(5) Uiso 1 1 calc R . .
H59C H 0.7137 0.3194 0.3859 0.049(5) Uiso 1 1 calc R . .
N60 N 0.72880(8) 0.25972(8) 0.51273(12) 0.0289(4) Uani 1 1 d . . .
C61 C 0.61038(10) 0.20050(10) 0.38809(13) 0.0291(5) Uani 1 1 d . . .
O62 O 0.55998(7) 0.19354(8) 0.36706(11) 0.0363(4) Uani 1 1 d . . .
C63 C 0.75929(10) 0.21451(10) 0.55919(14) 0.0316(5) Uani 1 1 d . . .
O64 O 0.79104(8) 0.21534(8) 0.63215(11) 0.0429(4) Uani 1 1 d . . .
N65 N 0.65007(8) 0.15903(8) 0.41148(12) 0.0299(4) Uani 1 1 d . C .
C66 C 0.70583(10) 0.18013(10) 0.42906(14) 0.0311(5) Uani 1 1 d . . .
C67 C 0.72074(13) 0.15675(13) 0.37029(19) 0.0491(7) Uani 1 1 d . . .
H67A H 0.7213 0.1157 0.3725 0.054(5) Uiso 1 1 calc R . .
H67B H 0.7581 0.1705 0.3841 0.054(5) Uiso 1 1 calc R . .
H67C H 0.6924 0.1691 0.3167 0.054(5) Uiso 1 1 calc R . .
N68 N 0.74974(8) 0.16880(9) 0.51131(13) 0.0354(5) Uani 1 1 d . C .
C69 C 0.64019(11) 0.10027(10) 0.42092(14) 0.0315(5) Uani 1 1 d . . .
H69A H 0.6576 0.0767 0.3982 0.034(5) Uiso 1 1 calc R A 1
H69B H 0.5989 0.0932 0.3899 0.034(5) Uiso 1 1 calc R A 1
C70 C 0.76508(11) 0.11150(11) 0.54370(17) 0.0411(6) Uani 1 1 d . . .
H70A H 0.8034 0.1124 0.5919 0.063(7) Uiso 1 1 calc R B 1
H70B H 0.7669 0.0873 0.5046 0.063(7) Uiso 1 1 calc R B 1
C71 C 0.6269(2) 0.05461(18) 0.5258(2) 0.0322(10) Uani 0.723(6) 1 d PDU C 1
C72 C 0.64805(16) 0.02730(18) 0.5980(2) 0.0420(10) Uani 0.723(6) 1 d PDU C 1
H72 H 0.6229 0.0083 0.6092 0.050 Uiso 0.723(6) 1 calc PR C 1
C73 C 0.70564(17) 0.02782(19) 0.6537(2) 0.0420(10) Uani 0.723(6) 1 d PDU C 1
H73 H 0.7199 0.0085 0.7023 0.050 Uiso 0.723(6) 1 calc PR C 1
C74 C 0.74244(18) 0.0565(2) 0.6385(3) 0.0364(10) Uani 0.723(6) 1 d PDU C 1
C75 C 0.7228(2) 0.0841(3) 0.5652(3) 0.0293(9) Uani 0.723(6) 1 d PDU C 1
C76 C 0.6636(3) 0.0814(3) 0.5071(3) 0.0295(6) Uani 0.723(6) 1 d PDU C 1
O77 O 0.80111(16) 0.0593(2) 0.6918(2) 0.0467(9) Uani 0.723(6) 1 d PDU C 1
C78 C 0.8216(3) 0.0511(2) 0.7746(3) 0.0610(18) Uani 0.723(6) 1 d PDU C 1
H78A H 0.8492 0.0198 0.7954 0.073 Uiso 0.723(6) 1 calc PR C 1
H78B H 0.7896 0.0410 0.7810 0.073 Uiso 0.723(6) 1 calc PR C 1
C79 C 0.84984(11) 0.10431(12) 0.82097(17) 0.0409(6) Uani 0.723(6) 1 d PDU C 1
C71A C 0.6340(6) 0.0694(6) 0.5358(7) 0.0322(10) Uani 0.277(6) 1 d PDU C 2
C72A C 0.6579(4) 0.0547(5) 0.6148(6) 0.0420(10) Uani 0.277(6) 1 d PDU C 2
H72A H 0.6343 0.0446 0.6342 0.050 Uiso 0.277(6) 1 calc PR C 2
C73A C 0.7165(4) 0.0548(5) 0.6657(6) 0.0420(10) Uani 0.277(6) 1 d PDU C 2
H73A H 0.7327 0.0446 0.7196 0.050 Uiso 0.277(6) 1 calc PR C 2
C74A C 0.7510(5) 0.0697(7) 0.6380(8) 0.0364(10) Uani 0.277(6) 1 d PDU C 2
C75A C 0.7285(7) 0.0850(10) 0.5574(9) 0.0293(9) Uani 0.277(6) 1 d PDU C 2
C76A C 0.6682(7) 0.0839(9) 0.5054(9) 0.0295(6) Uani 0.277(6) 1 d PDU C 2
O77A O 0.8107(5) 0.0716(6) 0.6838(6) 0.0467(9) Uani 0.277(6) 1 d PDU C 2
C78A C 0.8375(8) 0.0551(5) 0.7659(6) 0.0610(18) Uani 0.277(6) 1 d PDU C 2
H78C H 0.8735 0.0355 0.7818 0.073 Uiso 0.277(6) 1 calc PR C 2
H78D H 0.8126 0.0283 0.7715 0.073 Uiso 0.277(6) 1 calc PR C 2
C79A C 0.84984(11) 0.10431(12) 0.82097(17) 0.0409(6) Uani 0.277(6) 1 d PDU C 2
O80 O 0.86192(11) 0.09635(11) 0.89459(13) 0.0633(6) Uani 1 1 d DU . .
H80 H 0.8855(14) 0.1218(13) 0.921(2) 0.091(15) Uiso 1 1 d D . .
O81 O 0.85746(14) 0.14746(12) 0.79803(15) 0.0855(9) Uani 1 1 d U . .
O82 O 0.56960(8) 0.06287(8) 0.47629(12) 0.0447(5) Uani 1 1 d . . .
C83 C 0.54070(12) 0.01272(12) 0.43751(17) 0.0445(6) Uani 1 1 d . C .
H83A H 0.5430 -0.0147 0.4765 0.053(6) Uiso 1 1 calc R . .
H83B H 0.5581 -0.0043 0.4098 0.053(6) Uiso 1 1 calc R . .
C84 C 0.47967(12) 0.02773(11) 0.37894(17) 0.0389(6) Uani 1 1 d . . .
O85 O 0.44994(10) -0.01701(9) 0.33773(15) 0.0536(5) Uani 1 1 d D C .
H85 H 0.4202(12) -0.0041(19) 0.2986(19) 0.104(17) Uiso 1 1 d D . .
O86 O 0.45959(8) 0.07474(8) 0.37060(12) 0.0462(5) Uani 1 1 d . C .
N1A N 0.41026(9) 0.28643(9) 0.23265(13) 0.0370(5) Uani 1 1 d . . .
H1A1 H 0.3726 0.2943 0.2030 0.050(5) Uiso 1 1 calc R . .
H1A2 H 0.4282 0.3021 0.2099 0.050(5) Uiso 1 1 calc R . .
H1A3 H 0.4249 0.3007 0.2821 0.050(5) Uiso 1 1 calc R . .
C2A C 0.41872(11) 0.22422(11) 0.23765(15) 0.0387(6) Uani 1 1 d . . .
H2A1 H 0.4598 0.2160 0.2652 0.042(6) Uiso 1 1 calc R . .
H2A2 H 0.4006 0.2086 0.1836 0.042(6) Uiso 1 1 calc R . .
C3A C 0.39380(11) 0.19577(12) 0.28150(16) 0.0423(6) Uani 1 1 d . . .
H3A1 H 0.3964 0.1547 0.2770 0.050(6) Uiso 1 1 calc R . .
H3A2 H 0.3531 0.2055 0.2543 0.050(6) Uiso 1 1 calc R . .
C4A C 0.42140(10) 0.21051(12) 0.36966(16) 0.0377(6) Uani 1 1 d . . .
H4A1 H 0.4192 0.2515 0.3750 0.040(5) Uiso 1 1 calc R . .
H4A2 H 0.3999 0.1922 0.3906 0.040(5) Uiso 1 1 calc R . .
N5A N 0.48270(8) 0.19233(9) 0.41855(12) 0.0320(4) Uani 1 1 d . . .
H5A1 H 0.4849 0.1544 0.4124 0.048(6) Uiso 1 1 calc R . .
H5A2 H 0.5030 0.2102 0.4002 0.048(6) Uiso 1 1 calc R . .
C6A C 0.50898(11) 0.20533(11) 0.50514(15) 0.0364(6) Uani 1 1 d . . .
H6A1 H 0.4934 0.1793 0.5279 0.047(6) Uiso 1 1 calc R . .
H6A2 H 0.4985 0.2440 0.5108 0.047(6) Uiso 1 1 calc R . .
C7A C 0.57338(12) 0.20019(12) 0.55160(15) 0.0398(6) Uani 1 1 d . . .
H7A1 H 0.5894 0.2287 0.5325 0.064(7) Uiso 1 1 calc R . .
H7A2 H 0.5841 0.1627 0.5422 0.064(7) Uiso 1 1 calc R . .
C8A C 0.59861(12) 0.20827(11) 0.64065(16) 0.0393(6) Uani 1 1 d . . .
H8A1 H 0.5854 0.2444 0.6496 0.051(6) Uiso 1 1 calc R . .
H8A2 H 0.5848 0.1780 0.6604 0.051(6) Uiso 1 1 calc R . .
C9A C 0.66334(12) 0.20767(12) 0.68721(16) 0.0409(6) Uani 1 1 d . . .
H9A1 H 0.6767 0.1753 0.6702 0.047(6) Uiso 1 1 calc R . .
H9A2 H 0.6774 0.2423 0.6757 0.047(6) Uiso 1 1 calc R . .
N10A N 0.68711(9) 0.20377(9) 0.77506(12) 0.0337(4) Uani 1 1 d . . .
H10A H 0.6663 0.2266 0.7877 0.045(6) Uiso 1 1 calc R . .
H10B H 0.6831 0.1676 0.7873 0.045(6) Uiso 1 1 calc R . .
C11A C 0.74868(11) 0.22027(12) 0.82476(17) 0.0405(6) Uani 1 1 d . . .
H11A H 0.7520 0.2613 0.8206 0.044(6) Uiso 1 1 calc R . .
H11B H 0.7699 0.2016 0.8036 0.044(6) Uiso 1 1 calc R . .
C12A C 0.77540(12) 0.20445(12) 0.91208(17) 0.0450(7) Uani 1 1 d . . .
H12A H 0.8158 0.2156 0.9404 0.048(6) Uiso 1 1 calc R . .
H12B H 0.7742 0.1631 0.9155 0.048(6) Uiso 1 1 calc R . .
C13A C 0.74874(12) 0.22972(12) 0.95613(17) 0.0455(7) Uani 1 1 d . . .
H13C H 0.7078 0.2210 0.9264 0.041(5) Uiso 1 1 calc R . .
H13D H 0.7659 0.2118 1.0087 0.041(5) Uiso 1 1 calc R . .
N14A N 0.75629(10) 0.29219(11) 0.96694(14) 0.0443(6) Uani 1 1 d . . .
H14A H 0.7933 0.3011 0.9868 0.060(6) Uiso 1 1 calc R . .
H14B H 0.7458 0.3038 1.0010 0.060(6) Uiso 1 1 calc R . .
H14C H 0.7344 0.3095 0.9195 0.060(6) Uiso 1 1 calc R . .
O1B O 0.6752(4) 0.6408(3) 0.4981(5) 0.148(3) Uani 0.631(5) 1 d PDU . 1
O2B O 0.6217(3) 0.5805(4) 0.5155(4) 0.139(2) Uani 0.631(5) 1 d PDU . 1
C1B C 0.6496(3) 0.5920(3) 0.4896(3) 0.108(2) Uani 0.631(5) 1 d PDU . 1
C2B C 0.6621(3) 0.5533(3) 0.4414(4) 0.0817(16) Uani 0.631(5) 1 d PDU . 1
F1B F 0.7070(2) 0.5747(2) 0.4451(3) 0.1096(16) Uani 0.631(5) 1 d PDU . 1
F2B F 0.6748(2) 0.50023(15) 0.4661(3) 0.0951(17) Uani 0.631(5) 1 d PDU . 1
F3B F 0.6195(3) 0.5497(4) 0.3646(4) 0.118(3) Uani 0.631(5) 1 d PDU . 1
O3B O 0.6093(4) 0.5401(4) 0.5049(6) 0.081(2) Uani 0.369(5) 1 d PDU . 2
O4B O 0.6436(5) 0.6248(4) 0.4995(6) 0.094(2) Uani 0.369(5) 1 d PDU . 2
C3B C 0.6361(4) 0.5772(5) 0.4844(5) 0.102(3) Uani 0.369(5) 1 d PDU . 2
C4B C 0.6530(5) 0.5433(5) 0.4375(7) 0.093(3) Uani 0.369(5) 1 d PDU . 2
F4B F 0.6231(6) 0.4937(4) 0.4224(7) 0.191(5) Uani 0.369(5) 1 d PDU . 2
F5B F 0.6319(6) 0.5619(5) 0.3633(6) 0.106(3) Uani 0.369(5) 1 d PDU . 2
F6B F 0.7043(4) 0.5257(6) 0.4654(6) 0.152(4) Uani 0.369(5) 1 d PDU . 2
O1C O 0.43540(11) 0.08343(16) 0.1662(2) 0.1082(13) Uani 1 1 d D . .
H1C H 0.4161(14) 0.0679(15) 0.182(2) 0.074(12) Uiso 1 1 d D . .
O2C O 0.51420(9) 0.04175(10) 0.26236(14) 0.0572(6) Uani 1 1 d . C .
C1C C 0.48914(13) 0.07380(14) 0.2082(2) 0.0506(7) Uani 1 1 d . C .
C2C C 0.52135(14) 0.11035(15) 0.1799(2) 0.0572(8) Uani 1 1 d . . .
F1C F 0.57683(9) 0.11302(11) 0.23460(13) 0.0794(7) Uani 1 1 d . C .
F2C F 0.50168(12) 0.16188(11) 0.1621(2) 0.1013(9) Uani 1 1 d . C .
F3C F 0.51773(12) 0.08756(12) 0.11619(15) 0.0953(8) Uani 1 1 d . C .
O1D O 0.60068(10) 0.61049(10) 0.72668(15) 0.0647(6) Uani 1 1 d D . .
H1D H 0.5681(8) 0.6182(16) 0.6884(16) 0.078(13) Uiso 1 1 d D . .
O2D O 0.60117(11) 0.52788(10) 0.67301(16) 0.0770(8) Uani 1 1 d . . .
C1D C 0.62246(13) 0.56424(12) 0.72221(18) 0.0476(7) Uani 1 1 d . . .
C2D C 0.68528(15) 0.55939(14) 0.7903(2) 0.0621(9) Uani 1 1 d . . .
F1D F 0.70453(11) 0.50785(10) 0.79865(15) 0.1098(11) Uani 1 1 d . . .
F2D F 0.69259(11) 0.57538(10) 0.86030(13) 0.0905(7) Uani 1 1 d . . .
F3D F 0.71776(11) 0.59336(14) 0.7777(2) 0.1176(10) Uani 1 1 d . . .
O1E O 0.31799(11) 0.32770(11) 0.66098(15) 0.0660(6) Uani 1 1 d . . .
O2E O 0.33410(13) 0.41998(12) 0.69078(18) 0.0839(8) Uani 1 1 d . . .
C1E C 0.31925(15) 0.36933(17) 0.69711(19) 0.0616(9) Uani 1 1 d DU . .
C2E C 0.3037(2) 0.3658(2) 0.7591(3) 0.1007(14) Uani 0.592(10) 1 d PDU . 1
F1E F 0.3009(5) 0.3145(2) 0.7802(5) 0.124(2) Uani 0.592(10) 1 d PDU . 1
F2E F 0.2586(3) 0.3948(4) 0.7429(5) 0.133(3) Uani 0.592(10) 1 d PDU . 1
F3E F 0.3487(3) 0.3901(4) 0.8277(3) 0.139(3) Uani 0.592(10) 1 d PDU . 1
C4E C 0.3037(2) 0.3658(2) 0.7591(3) 0.1007(14) Uani 0.408(10) 1 d PDU . 2
F4E F 0.2764(5) 0.4107(4) 0.7624(8) 0.116(3) Uani 0.408(10) 1 d PDU . 2
F5E F 0.3439(5) 0.3539(7) 0.8294(4) 0.150(4) Uani 0.408(10) 1 d PDU . 2
F6E F 0.2636(6) 0.3218(4) 0.7368(7) 0.131(3) Uani 0.408(10) 1 d PDU . 2
O1F O 0.36841(12) 0.44023(13) 0.59298(19) 0.0909(10) Uani 1 1 d . . .
O2F O 0.28929(10) 0.47242(10) 0.48634(15) 0.0633(6) Uani 1 1 d . . .
C1F C 0.34174(14) 0.46910(13) 0.5321(2) 0.0525(8) Uani 1 1 d . . .
C2F C 0.37853(15) 0.50809(14) 0.5153(2) 0.0565(8) Uani 1 1 d . . .
F1F F 0.42726(10) 0.48495(12) 0.53252(16) 0.0899(8) Uani 1 1 d . . .
F2F F 0.35143(12) 0.52489(10) 0.43972(14) 0.0873(7) Uani 1 1 d . . .
F3F F 0.39147(11) 0.55406(9) 0.56109(16) 0.0875(7) Uani 1 1 d . . .
O1G O 0.50562(10) 0.36969(10) 0.10535(13) 0.0600(6) Uani 1 1 d D D .
O2G O 0.47797(10) 0.32843(11) 0.18076(14) 0.0615(6) Uani 1 1 d . D .
C1G C 0.47266(12) 0.33986(12) 0.11710(17) 0.0474(6) Uani 1 1 d DU . .
C2G C 0.42204(16) 0.31372(15) 0.0430(2) 0.0686(9) Uani 0.820(7) 1 d PDU D 1
F1G F 0.4061(2) 0.3438(2) -0.02082(17) 0.1206(18) Uani 0.820(7) 1 d PDU D 1
F2G F 0.37689(13) 0.3105(3) 0.0496(3) 0.1211(18) Uani 0.820(7) 1 d PDU D 1
F3G F 0.4343(2) 0.26380(19) 0.0301(4) 0.155(3) Uani 0.820(7) 1 d PDU D 1
C4G C 0.42204(16) 0.31372(15) 0.0430(2) 0.0686(9) Uani 0.180(7) 1 d PDU D 2
F4G F 0.4033(8) 0.2677(7) 0.0606(8) 0.113(6) Uani 0.180(7) 1 d PDU D 2
F5G F 0.4333(6) 0.2978(9) -0.0111(8) 0.102(5) Uani 0.180(7) 1 d PDU D 2
F6G F 0.3766(5) 0.3469(6) 0.0045(10) 0.109(5) Uani 0.180(7) 1 d PDU D 2
O1H O 0.48905(13) 0.56252(10) 0.30850(16) 0.0733(8) Uani 1 1 d . . .
O2H O 0.47511(16) 0.50307(12) 0.38303(18) 0.0921(10) Uani 1 1 d . E .
C1H C 0.48387(15) 0.51663(12) 0.32656(18) 0.0562(8) Uani 1 1 d DU E .
C2H C 0.4867(2) 0.46467(16) 0.2824(2) 0.0839(11) Uani 0.445(17) 1 d PDU E 1
F1H F 0.4883(7) 0.4761(6) 0.2199(6) 0.090(3) Uani 0.445(17) 1 d PDU E 1
F2H F 0.4521(6) 0.4253(3) 0.2744(10) 0.113(3) Uani 0.445(17) 1 d PDU E 1
F3H F 0.5412(4) 0.4401(4) 0.3350(6) 0.099(3) Uani 0.445(17) 1 d PDU E 1
C4H C 0.4867(2) 0.46467(16) 0.2824(2) 0.0839(11) Uani 0.555(17) 1 d PDU E 2
F4H F 0.5183(6) 0.4252(3) 0.3257(6) 0.129(3) Uani 0.555(17) 1 d PDU E 2
F5H F 0.4993(5) 0.4801(4) 0.2284(5) 0.085(2) Uani 0.555(17) 1 d PDU E 2
F6H F 0.4315(4) 0.4427(5) 0.2353(6) 0.120(3) Uani 0.555(17) 1 d PDU E 2
O1I O 0.87120(9) 0.47885(11) 0.69448(15) 0.0641(6) Uani 1 1 d . . .
O2I O 0.79151(10) 0.44488(11) 0.59043(17) 0.0722(7) Uani 1 1 d . . .
C1I C 0.81845(12) 0.47366(12) 0.65067(19) 0.0460(7) Uani 1 1 d . . .
C2I C 0.78311(13) 0.50977(13) 0.6741(2) 0.0501(7) Uani 1 1 d . . .
F1I F 0.81244(10) 0.52395(11) 0.75110(14) 0.0837(7) Uani 1 1 d . . .
F2I F 0.73636(9) 0.48407(10) 0.66015(14) 0.0741(6) Uani 1 1 d . . .
F3I F 0.76810(10) 0.55773(9) 0.63291(16) 0.0832(7) Uani 1 1 d . . .
O1J O 0.64987(10) 0.05096(10) -0.06666(14) 0.0568(6) Uani 1 1 d . . .
O2J O 0.73144(11) 0.09425(13) 0.01944(19) 0.0852(9) Uani 1 1 d . . .
C1J C 0.67675(13) 0.08467(13) -0.01624(18) 0.0501(7) Uani 1 1 d DU . .
C2J C 0.64919(14) 0.12328(15) 0.0163(2) 0.0597(8) Uani 0.57(2) 1 d PDU . 1
F1J F 0.5935(2) 0.1286(5) -0.0359(4) 0.077(2) Uani 0.57(2) 1 d PDU . 1
F2J F 0.6720(4) 0.1733(3) 0.0362(9) 0.094(2) Uani 0.57(2) 1 d PDU . 1
F3J F 0.6525(6) 0.1009(4) 0.0805(5) 0.092(2) Uani 0.57(2) 1 d PDU . 1
C4J C 0.64919(14) 0.12328(15) 0.0163(2) 0.0597(8) Uani 0.43(2) 1 d PDU . 2
F4J F 0.6752(6) 0.1170(6) 0.0947(4) 0.091(3) Uani 0.43(2) 1 d PDU . 2
F5J F 0.5955(3) 0.1129(5) -0.0140(9) 0.078(2) Uani 0.43(2) 1 d PDU . 2
F6J F 0.6546(6) 0.1774(3) 0.0039(8) 0.079(2) Uani 0.43(2) 1 d PDU . 2
O1K O 0.5952(3) 0.3054(3) 0.0390(4) 0.126(2) Uani 0.597(5) 1 d PDU . 1
O2K O 0.6771(2) 0.2884(3) 0.1548(4) 0.120(2) Uani 0.597(5) 1 d PDU . 1
C1K C 0.6250(3) 0.2822(2) 0.1027(4) 0.0925(18) Uani 0.597(5) 1 d PDU . 1
C2K C 0.5986(3) 0.2381(3) 0.1275(4) 0.0856(17) Uani 0.597(5) 1 d PDU . 1
F1K F 0.5646(3) 0.2015(3) 0.0748(4) 0.1185(18) Uani 0.597(5) 1 d PDU . 1
F2K F 0.6457(3) 0.2083(3) 0.1768(4) 0.166(3) Uani 0.597(5) 1 d PDU . 1
F3K F 0.5776(3) 0.2572(3) 0.1687(5) 0.106(2) Uani 0.597(5) 1 d PDU . 1
O3K O 0.5739(4) 0.2742(4) -0.0043(4) 0.110(3) Uani 0.403(5) 1 d PDU . 2
O4K O 0.6405(4) 0.3215(4) 0.1027(6) 0.137(3) Uani 0.403(5) 1 d PDU . 2
C3K C 0.6040(4) 0.2828(3) 0.0680(6) 0.103(3) Uani 0.403(5) 1 d PDU . 2
C4K C 0.5950(5) 0.2431(4) 0.1185(6) 0.102(3) Uani 0.403(5) 1 d PDU . 2
F4K F 0.5971(5) 0.2654(5) 0.1813(6) 0.106(3) Uani 0.403(5) 1 d PDU . 2
F5K F 0.5360(3) 0.2333(4) 0.0670(5) 0.125(3) Uani 0.403(5) 1 d PDU . 2
F6K F 0.6130(5) 0.1913(3) 0.1348(7) 0.116(3) Uani 0.403(5) 1 d PDU . 2
O1L O 0.83106(14) 0.43049(12) 0.49710(18) 0.0752(8) Uani 1 1 d D F .
H1L H 0.818(2) 0.426(2) 0.526(3) 0.12(2) Uiso 1 1 d D . .
O2L O 0.84521(11) 0.33821(10) 0.52767(18) 0.0673(7) Uani 1 1 d . . .
C1L C 0.84752(13) 0.37932(14) 0.49434(18) 0.0511(7) Uani 1 1 d DU F .
C2L C 0.87067(17) 0.37575(18) 0.4392(2) 0.0751(10) Uani 0.448(8) 1 d PDU F 1
F1L F 0.8565(5) 0.4164(4) 0.3901(5) 0.121(3) Uani 0.448(8) 1 d PDU F 1
F2L F 0.8471(4) 0.3282(4) 0.3923(5) 0.105(2) Uani 0.448(8) 1 d PDU F 1
F3L F 0.9247(2) 0.3645(5) 0.4769(5) 0.107(3) Uani 0.448(8) 1 d PDU F 1
C4L C 0.87067(17) 0.37575(18) 0.4392(2) 0.0751(10) Uani 0.552(8) 1 d PDU F 2
F4L F 0.9122(3) 0.3392(3) 0.4646(5) 0.0942(19) Uani 0.552(8) 1 d PDU F 2
F5L F 0.8988(4) 0.4255(2) 0.4445(6) 0.120(2) Uani 0.552(8) 1 d PDU F 2
F6L F 0.8335(3) 0.3682(5) 0.3669(3) 0.130(3) Uani 0.552(8) 1 d PDU F 2
O1W O 0.50713(17) 0.5805(2) 0.4792(2) 0.1371(17) Uani 1 1 d D . .
H11W H 0.502(3) 0.598(3) 0.511(3) 0.18(2) Uiso 1 1 d D . .
H12W H 0.5397(14) 0.567(3) 0.507(3) 0.18(2) Uiso 1 1 d D . .
O2W O 0.7647(2) 0.2939(2) 0.1178(3) 0.1445(16) Uani 1 1 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
C2 C1 O7 124.2(2) . . ?
C2 C1 C6 120.2(2) . . ?
O7 C1 C6 115.6(2) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 O12 118.9(2) . . ?
C5 C4 O12 120.1(2) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C18 119.5(2) . . ?
C6 C5 C18 121.0(2) . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C17 120.6(2) . . ?
C1 C6 C17 120.2(2) . . ?
C1 O7 C8 117.9(2) . . ?
O7 C8 C9 112.2(2) . . ?
O7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
O7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O11 C9 O10 124.4(3) . . ?
O11 C9 C8 124.6(3) . . ?
O10 C9 C8 111.0(2) . . ?
C9 O10 H10 111(3) . . ?
C4 O12 C13 115.1(2) . . ?
O12 C13 C14 108.3(2) . . ?
O12 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O12 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O16 C14 O15 123.8(3) . . ?
O16 C14 C13 125.2(2) . . ?
O15 C14 C13 111.0(2) . . ?
O16 C14 O1J 94.65(18) . 1_556 ?
O15 C14 O1J 87.73(17) . 1_556 ?
C13 C14 O1J 87.45(16) . 1_556 ?
C14 O15 H15 110(3) . . ?
N19 C17 C6 112.71(19) . . ?
N19 C17 H17A 109.0 . . ?
C6 C17 H17A 109.0 . . ?
N19 C17 H17B 109.0 . . ?
C6 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N22 C18 C5 112.75(19) . . ?
N22 C18 H18A 109.0 . . ?
C5 C18 H18A 109.0 . . ?
N22 C18 H18B 109.0 . . ?
C5 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C23 N19 C20 111.07(19) . . ?
C23 N19 C17 119.6(2) . . ?
C20 N19 C17 121.74(19) . . ?
N19 C20 N22 111.35(18) . . ?
N19 C20 C21 112.3(2) . . ?
N22 C20 C21 111.66(19) . . ?
N19 C20 C28 103.58(17) . . ?
N22 C20 C28 101.60(18) . . ?
C21 C20 C28 115.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 N22 C18 123.7(2) . . ?
C25 N22 C20 113.04(19) . . ?
C18 N22 C20 123.27(19) . . ?
O24 C23 N19 126.0(2) . . ?
O24 C23 N27 125.2(2) . . ?
N19 C23 N27 108.8(2) . . ?
O26 C25 N22 126.6(2) . . ?
O26 C25 N30 125.0(2) . . ?
N22 C25 N30 108.4(2) . . ?
C23 N27 C31 120.67(19) . . ?
C23 N27 C28 112.26(18) . . ?
C31 N27 C28 125.02(19) . . ?
N30 C28 N27 112.25(18) . . ?
N30 C28 C29 112.8(2) . . ?
N27 C28 C29 112.51(19) . . ?
N30 C28 C20 101.92(17) . . ?
N27 C28 C20 100.93(17) . . ?
C29 C28 C20 115.5(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 N30 C32 121.2(2) . . ?
C25 N30 C28 111.64(19) . . ?
C32 N30 C28 126.29(19) . . ?
N27 C31 N33 113.84(19) . . ?
N27 C31 H31A 108.8 . . ?
N33 C31 H31A 108.8 . . ?
N27 C31 H31B 108.8 . . ?
N33 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N30 C32 N35 114.78(19) . . ?
N30 C32 H32A 108.6 . . ?
N35 C32 H32A 108.6 . . ?
N30 C32 H32B 108.6 . . ?
N35 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C36 N33 C31 123.32(19) . . ?
C36 N33 C34 112.12(18) . . ?
C31 N33 C34 122.24(19) . . ?
N35 C34 N33 114.16(18) . . ?
N35 C34 C41 103.81(18) . . ?
N33 C34 C41 103.47(18) . . ?
N35 C34 H34 111.6 . . ?
N33 C34 H34 111.6 . . ?
C41 C34 H34 111.6 . . ?
C38 N35 C34 112.15(19) . . ?
C38 N35 C32 123.1(2) . . ?
C34 N35 C32 122.09(19) . . ?
O37 C36 N33 125.9(2) . . ?
O37 C36 N40 125.5(2) . . ?
N33 C36 N40 108.68(19) . . ?
O39 C38 N35 126.7(2) . . ?
O39 C38 N42 125.0(2) . . ?
N35 C38 N42 108.3(2) . . ?
C36 N40 C43 122.6(2) . . ?
C36 N40 C41 111.75(19) . . ?
C43 N40 C41 122.1(2) . . ?
N40 C41 N42 114.26(19) . . ?
N40 C41 C34 103.22(18) . . ?
N42 C41 C34 103.06(18) . . ?
N40 C41 H41 111.9 . . ?
N42 C41 H41 111.9 . . ?
C34 C41 H41 111.9 . . ?
C38 N42 C44 123.1(2) . . ?
C38 N42 C41 112.32(19) . . ?
C44 N42 C41 122.8(2) . . ?
N40 C43 N45 113.75(19) . . ?
N40 C43 H43A 108.8 . . ?
N45 C43 H43A 108.8 . . ?
N40 C43 H43B 108.8 . . ?
N45 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
N47 C44 N42 113.70(18) . . ?
N47 C44 H44A 108.8 . . ?
N42 C44 H44A 108.8 . . ?
N47 C44 H44B 108.8 . . ?
N42 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C48 N45 C46 112.59(19) . . ?
C48 N45 C43 122.0(2) . . ?
C46 N45 C43 123.1(2) . . ?
N45 C46 N47 114.61(19) . . ?
N45 C46 C53 102.99(18) . . ?
N47 C46 C53 103.06(17) . . ?
N45 C46 H46 111.8 . . ?
N47 C46 H46 111.8 . . ?
C53 C46 H46 111.8 . . ?
C50 N47 C44 123.1(2) . . ?
C50 N47 C46 112.30(19) . . ?
C44 N47 C46 122.04(19) . . ?
O49 C48 N45 125.5(2) . . ?
O49 C48 N52 125.7(2) . . ?
N45 C48 N52 108.82(19) . . ?
O51 C50 N47 126.4(2) . . ?
O51 C50 N54 125.5(2) . . ?
N47 C50 N54 108.19(19) . . ?
C48 N52 C53 111.73(19) . . ?
C48 N52 C55 123.29(19) . . ?
C53 N52 C55 122.65(19) . . ?
N54 C53 N52 114.44(18) . . ?
N54 C53 C46 103.05(18) . . ?
N52 C53 C46 103.74(18) . . ?
N54 C53 H53 111.7 . . ?
N52 C53 H53 111.7 . . ?
C46 C53 H53 111.7 . . ?
C50 N54 C53 112.76(18) . . ?
C50 N54 C56 122.69(19) . . ?
C53 N54 C56 122.32(19) . . ?
N57 C55 N52 114.32(19) . . ?
N57 C55 H55A 108.7 . . ?
N52 C55 H55A 108.7 . . ?
N57 C55 H55B 108.7 . . ?
N52 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
N60 C56 N54 113.50(18) . . ?
N60 C56 H56A 108.9 . . ?
N54 C56 H56A 108.9 . . ?
N60 C56 H56B 108.9 . . ?
N54 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C61 N57 C55 120.9(2) . . ?
C61 N57 C58 112.01(19) . . ?
C55 N57 C58 126.16(19) . . ?
N60 C58 N57 112.86(18) . . ?
N60 C58 C59 112.41(19) . . ?
N57 C58 C59 112.2(2) . . ?
N60 C58 C66 101.37(18) . . ?
N57 C58 C66 101.96(18) . . ?
C59 C58 C66 115.2(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C63 N60 C56 120.5(2) . . ?
C63 N60 C58 112.42(19) . . ?
C56 N60 C58 125.1(2) . . ?
O62 C61 N65 125.5(2) . . ?
O62 C61 N57 125.7(2) . . ?
N65 C61 N57 108.8(2) . . ?
O64 C63 N68 125.5(2) . . ?
O64 C63 N60 125.4(2) . . ?
N68 C63 N60 109.1(2) . . ?
C61 N65 C69 124.5(2) . . ?
C61 N65 C66 112.87(19) . . ?
C69 N65 C66 122.58(19) . . ?
N68 C66 N65 110.80(19) . . ?
N68 C66 C67 112.6(2) . . ?
N65 C66 C67 111.2(2) . . ?
N68 C66 C58 103.62(18) . . ?
N65 C66 C58 102.13(18) . . ?
C67 C66 C58 115.8(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 N68 C66 111.78(19) . . ?
C63 N68 C70 121.6(2) . . ?
C66 N68 C70 122.6(2) . . ?
N65 C69 C76A 112.0(8) . . ?
N65 C69 C76 115.1(3) . . ?
C76A C69 C76 5.6(8) . . ?
N65 C69 H69A 108.5 . . ?
C76A C69 H69A 105.9 . . ?
C76 C69 H69A 108.5 . . ?
N65 C69 H69B 108.5 . . ?
C76A C69 H69B 114.1 . . ?
C76 C69 H69B 108.5 . . ?
H69A C69 H69B 107.5 . . ?
C75A C70 N68 116.7(10) . . ?
C75A C70 C75 4.8(12) . . ?
N68 C70 C75 114.5(3) . . ?
C75A C70 H70A 110.9 . . ?
N68 C70 H70A 108.6 . . ?
C75 C70 H70A 108.6 . . ?
C75A C70 H70B 103.9 . . ?
N68 C70 H70B 108.6 . . ?
C75 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
O82 C71 C72 120.4(4) . . ?
O82 C71 C76 118.1(4) . . ?
C72 C71 C76 120.8(4) . . ?
C73 C72 C71 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 O77 123.6(4) . . ?
C73 C74 C75 121.4(4) . . ?
O77 C74 C75 114.9(4) . . ?
C74 C75 C76 117.9(4) . . ?
C74 C75 C70 121.8(4) . . ?
C76 C75 C70 120.0(4) . . ?
C71 C76 C75 119.4(4) . . ?
C71 C76 C69 118.8(4) . . ?
C75 C76 C69 121.3(4) . . ?
C74 O77 C78 117.5(4) . . ?
O77 C78 C79 110.3(4) . . ?
O77 C78 H78A 109.6 . . ?
C79 C78 H78A 109.6 . . ?
O77 C78 H78B 109.6 . . ?
C79 C78 H78B 109.6 . . ?
H78A C78 H78B 108.1 . . ?
O81 C79 O80 123.5(3) . . ?
O81 C79 C78 128.9(3) . . ?
O80 C79 C78 107.4(3) . . ?
C72A C71A C76A 120.9(10) . . ?
C72A C71A O82 121.0(10) . . ?
C76A C71A O82 117.6(9) . . ?
C71A C72A C73A 120.3(9) . . ?
C71A C72A H72A 119.9 . . ?
C73A C72A H72A 119.9 . . ?
C74A C73A C72A 120.1(8) . . ?
C74A C73A H73A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C73A C74A O77A 125.2(9) . . ?
C73A C74A C75A 121.8(9) . . ?
O77A C74A C75A 112.9(9) . . ?
C70 C75A C74A 114.7(11) . . ?
C70 C75A C76A 125.7(10) . . ?
C74A C75A C76A 117.6(10) . . ?
C71A C76A C75A 119.3(10) . . ?
C71A C76A C69 118.5(11) . . ?
C75A C76A C69 122.1(11) . . ?
C74A O77A C78A 117.0(10) . . ?
O77A C78A H78C 109.0 . . ?
O77A C78A H78D 109.0 . . ?
H78C C78A H78D 107.8 . . ?
C79 O80 H80 104(3) . . ?
C71 O82 C83 112.2(2) . . ?
C71 O82 C71A 14.3(6) . . ?
C83 O82 C71A 126.5(5) . . ?
O82 C83 C84 107.7(2) . . ?
O82 C83 H83A 110.2 . . ?
C84 C83 H83A 110.2 . . ?
O82 C83 H83B 110.2 . . ?
C84 C83 H83B 110.2 . . ?
H83A C83 H83B 108.5 . . ?
O86 C84 O85 124.0(3) . . ?
O86 C84 C83 124.6(3) . . ?
O85 C84 C83 111.4(2) . . ?
O86 C84 O2C 95.84(18) . . ?
O85 C84 O2C 87.69(18) . . ?
C83 C84 O2C 86.44(16) . . ?
C84 O85 H85 105(3) . . ?
C2A N1A H1A1 109.5 . . ?
C2A N1A H1A2 109.5 . . ?
H1A1 N1A H1A2 109.5 . . ?
C2A N1A H1A3 109.5 . . ?
H1A1 N1A H1A3 109.5 . . ?
H1A2 N1A H1A3 109.5 . . ?
N1A C2A C3A 112.1(2) . . ?
N1A C2A H2A1 109.2 . . ?
C3A C2A H2A1 109.2 . . ?
N1A C2A H2A2 109.2 . . ?
C3A C2A H2A2 109.2 . . ?
H2A1 C2A H2A2 107.9 . . ?
C2A C3A C4A 116.3(2) . . ?
C2A C3A H3A1 108.2 . . ?
C4A C3A H3A1 108.2 . . ?
C2A C3A H3A2 108.2 . . ?
C4A C3A H3A2 108.2 . . ?
H3A1 C3A H3A2 107.4 . . ?
N5A C4A C3A 112.7(2) . . ?
N5A C4A H4A1 109.1 . . ?
C3A C4A H4A1 109.1 . . ?
N5A C4A H4A2 109.1 . . ?
C3A C4A H4A2 109.1 . . ?
H4A1 C4A H4A2 107.8 . . ?
C6A N5A C4A 112.4(2) . . ?
C6A N5A H5A1 109.1 . . ?
C4A N5A H5A1 109.1 . . ?
C6A N5A H5A2 109.1 . . ?
C4A N5A H5A2 109.1 . . ?
H5A1 N5A H5A2 107.8 . . ?
N5A C6A C7A 112.7(2) . . ?
N5A C6A H6A1 109.1 . . ?
C7A C6A H6A1 109.1 . . ?
N5A C6A H6A2 109.1 . . ?
C7A C6A H6A2 109.1 . . ?
H6A1 C6A H6A2 107.8 . . ?
C6A C7A C8A 111.6(2) . . ?
C6A C7A H7A1 109.3 . . ?
C8A C7A H7A1 109.3 . . ?
C6A C7A H7A2 109.3 . . ?
C8A C7A H7A2 109.3 . . ?
H7A1 C7A H7A2 108.0 . . ?
C9A C8A C7A 112.2(2) . . ?
C9A C8A H8A1 109.2 . . ?
C7A C8A H8A1 109.2 . . ?
C9A C8A H8A2 109.2 . . ?
C7A C8A H8A2 109.2 . . ?
H8A1 C8A H8A2 107.9 . . ?
N10A C9A C8A 111.2(2) . . ?
N10A C9A H9A1 109.4 . . ?
C8A C9A H9A1 109.4 . . ?
N10A C9A H9A2 109.4 . . ?
C8A C9A H9A2 109.4 . . ?
H9A1 C9A H9A2 108.0 . . ?
C11A N10A C9A 113.5(2) . . ?
C11A N10A H10A 108.9 . . ?
C9A N10A H10A 108.9 . . ?
C11A N10A H10B 108.9 . . ?
C9A N10A H10B 108.9 . . ?
H10A N10A H10B 107.7 . . ?
N10A C11A C12A 112.7(2) . . ?
N10A C11A H11A 109.1 . . ?
C12A C11A H11A 109.1 . . ?
N10A C11A H11B 109.1 . . ?
C12A C11A H11B 109.1 . . ?
H11A C11A H11B 107.8 . . ?
C11A C12A C13A 117.2(2) . . ?
C11A C12A H12A 108.0 . . ?
C13A C12A H12A 108.0 . . ?
C11A C12A H12B 108.0 . . ?
C13A C12A H12B 108.0 . . ?
H12A C12A H12B 107.2 . . ?
N14A C13A C12A 113.4(2) . . ?
N14A C13A H13C 108.9 . . ?
C12A C13A H13C 108.9 . . ?
N14A C13A H13D 108.9 . . ?
C12A C13A H13D 108.9 . . ?
H13C C13A H13D 107.7 . . ?
C13A N14A H14A 109.5 . . ?
C13A N14A H14B 109.5 . . ?
H14A N14A H14B 109.5 . . ?
C13A N14A H14C 109.5 . . ?
H14A N14A H14C 109.5 . . ?
H14B N14A H14C 109.5 . . ?
O2B C1B O1B 125.9(8) . . ?
O2B C1B C2B 124.6(8) . . ?
O1B C1B C2B 109.5(7) . . ?
F1B C2B F2B 106.6(5) . . ?
F1B C2B F3B 109.3(6) . . ?
F2B C2B F3B 105.1(6) . . ?
F1B C2B C1B 104.8(6) . . ?
F2B C2B C1B 117.0(6) . . ?
F3B C2B C1B 113.7(6) . . ?
O4B C3B O3B 128.0(9) . . ?
O4B C3B C4B 128.3(10) . . ?
O3B C3B C4B 103.8(8) . . ?
F6B C4B F5B 108.9(9) . . ?
F6B C4B F4B 102.2(8) . . ?
F5B C4B F4B 100.1(8) . . ?
F6B C4B C3B 123.2(8) . . ?
F5B C4B C3B 114.2(8) . . ?
F4B C4B C3B 104.6(8) . . ?
C1C O1C H1C 115(3) . . ?
O2C C1C O1C 128.5(3) . . ?
O2C C1C C2C 120.7(3) . . ?
O1C C1C C2C 110.8(3) . . ?
F2C C2C F3C 108.1(3) . . ?
F2C C2C F1C 108.1(3) . . ?
F3C C2C F1C 105.8(3) . . ?
F2C C2C C1C 112.8(3) . . ?
F3C C2C C1C 110.1(3) . . ?
F1C C2C C1C 111.6(3) . . ?
C1D O1D H1D 117(3) . . ?
O2D C1D O1D 128.8(3) . . ?
O2D C1D C2D 120.2(3) . . ?
O1D C1D C2D 111.0(3) . . ?
F1D C2D F3D 108.9(3) . . ?
F1D C2D F2D 107.6(3) . . ?
F3D C2D F2D 105.7(3) . . ?
F1D C2D C1D 112.1(3) . . ?
F3D C2D C1D 110.6(3) . . ?
F2D C2D C1D 111.7(3) . . ?
O1E C1E O2E 127.8(3) . . ?
O1E C1E C2E 120.4(4) . . ?
O2E C1E C2E 111.7(4) . . ?
F1E C2E F2E 111.2(6) . . ?
F1E C2E F3E 104.3(5) . . ?
F2E C2E F3E 105.7(6) . . ?
F1E C2E C1E 113.8(4) . . ?
F2E C2E C1E 114.5(5) . . ?
F3E C2E C1E 106.3(5) . . ?
O1F C1F O2F 127.9(3) . . ?
O1F C1F C2F 114.9(3) . . ?
O2F C1F C2F 117.0(3) . . ?
F1F C2F F2F 108.1(3) . . ?
F1F C2F F3F 106.8(3) . . ?
F2F C2F F3F 107.9(3) . . ?
F1F C2F C1F 113.2(3) . . ?
F2F C2F C1F 112.1(3) . . ?
F3F C2F C1F 108.5(3) . . ?
O1H C1H O2H 126.6(3) . . ?
O1H C1H C2H 121.3(3) . . ?
O2H C1H C2H 112.2(3) . . ?
F2H C2H F1H 115.6(7) . . ?
F2H C2H F3H 103.0(5) . . ?
F1H C2H F3H 103.5(7) . . ?
F2H C2H C1H 113.3(5) . . ?
F1H C2H C1H 114.4(7) . . ?
F3H C2H C1H 105.1(5) . . ?
O2I C1I O1I 128.3(3) . . ?
O2I C1I C2I 116.3(3) . . ?
O1I C1I C2I 115.3(3) . . ?
F2I C2I F3I 108.1(3) . . ?
F2I C2I F1I 107.2(3) . . ?
F3I C2I F1I 106.8(3) . . ?
F2I C2I C1I 112.6(3) . . ?
F3I C2I C1I 109.6(3) . . ?
F1I C2I C1I 112.4(3) . . ?
O1J C1J O2J 127.3(3) . . ?
O1J C1J C2J 121.8(3) . . ?
O2J C1J C2J 110.9(3) . . ?
F2J C2J F3J 107.1(5) . . ?
F2J C2J F1J 109.0(5) . . ?
F3J C2J F1J 104.5(5) . . ?
F2J C2J C1J 113.8(5) . . ?
F3J C2J C1J 111.1(4) . . ?
F1J C2J C1J 110.8(4) . . ?
O1K C1K O2K 131.0(7) . . ?
O1K C1K C2K 118.3(7) . . ?
O2K C1K C2K 110.8(6) . . ?
F1K C2K F3K 111.2(6) . . ?
F1K C2K F2K 104.3(6) . . ?
F3K C2K F2K 107.9(6) . . ?
F1K C2K C1K 118.4(6) . . ?
F3K C2K C1K 114.4(6) . . ?
F2K C2K C1K 98.8(6) . . ?
O3K C3K O4K 127.5(8) . . ?
O3K C3K C4K 115.2(8) . . ?
O4K C3K C4K 117.4(9) . . ?
F6K C4K F4K 108.8(8) . . ?
F6K C4K F5K 99.6(7) . . ?
F4K C4K F5K 102.0(8) . . ?
F6K C4K C3K 126.1(8) . . ?
F4K C4K C3K 116.0(8) . . ?
F5K C4K C3K 98.9(6) . . ?
O2L C1L O1L 127.9(3) . . ?
O2L C1L C2L 120.7(3) . . ?
O1L C1L C2L 111.4(3) . . ?
F1L C2L F3L 113.3(6) . . ?
F1L C2L F2L 104.9(5) . . ?
F3L C2L F2L 102.3(5) . . ?
F1L C2L C1L 115.1(4) . . ?
F3L C2L C1L 112.7(5) . . ?
F2L C2L C1L 107.2(4) . . ?
H11W O1W H12W 104(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.373(4) . ?
C1 O7 1.378(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.372(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.391(3) . ?
C4 O12 1.403(3) . ?
C5 C6 1.395(3) . ?
C5 C18 1.520(3) . ?
C6 C17 1.522(3) . ?
O7 C8 1.420(3) . ?
C8 C9 1.507(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 O11 1.198(3) . ?
C9 O10 1.321(3) . ?
O10 H10 0.827(11) . ?
O12 C13 1.423(3) . ?
C13 C14 1.498(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 O16 1.204(3) . ?
C14 O15 1.318(3) . ?
C14 O1J 2.956(4) 1_556 ?
O15 H15 0.825(11) . ?
C17 N19 1.468(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N22 1.454(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
N19 C23 1.369(3) . ?
N19 C20 1.457(3) . ?
C20 N22 1.460(3) . ?
C20 C21 1.524(3) . ?
C20 C28 1.565(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
N22 C25 1.348(3) . ?
C23 O24 1.219(3) . ?
C23 N27 1.372(3) . ?
C25 O26 1.229(3) . ?
C25 N30 1.368(3) . ?
N27 C31 1.442(3) . ?
N27 C28 1.478(3) . ?
C28 N30 1.463(3) . ?
C28 C29 1.519(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
N30 C32 1.434(3) . ?
C31 N33 1.450(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 N35 1.460(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
N33 C36 1.355(3) . ?
N33 C34 1.454(3) . ?
C34 N35 1.449(3) . ?
C34 C41 1.540(3) . ?
C34 H34 0.9900 . ?
N35 C38 1.362(3) . ?
C36 O37 1.232(3) . ?
C36 N40 1.370(3) . ?
C38 O39 1.223(3) . ?
C38 N42 1.374(3) . ?
N40 C43 1.446(3) . ?
N40 C41 1.451(3) . ?
C41 N42 1.452(3) . ?
C41 H41 0.9900 . ?
N42 C44 1.449(3) . ?
C43 N45 1.453(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 N47 1.448(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
N45 C48 1.367(3) . ?
N45 C46 1.449(3) . ?
C46 N47 1.452(3) . ?
C46 C53 1.556(3) . ?
C46 H46 0.9900 . ?
N47 C50 1.363(3) . ?
C48 O49 1.226(3) . ?
C48 N52 1.371(3) . ?
C50 O51 1.227(3) . ?
C50 N54 1.366(3) . ?
N52 C53 1.452(3) . ?
N52 C55 1.458(3) . ?
C53 N54 1.443(3) . ?
C53 H53 0.9900 . ?
N54 C56 1.454(3) . ?
C55 N57 1.440(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 N60 1.441(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
N57 C61 1.370(3) . ?
N57 C58 1.470(3) . ?
C58 N60 1.468(3) . ?
C58 C59 1.516(3) . ?
C58 C66 1.574(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
N60 C63 1.368(3) . ?
C61 O62 1.230(3) . ?
C61 N65 1.353(3) . ?
C63 O64 1.227(3) . ?
C63 N68 1.364(3) . ?
N65 C69 1.444(3) . ?
N65 C66 1.468(3) . ?
C66 N68 1.448(3) . ?
C66 C67 1.518(3) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
N68 C70 1.460(3) . ?
C69 C76A 1.470(14) . ?
C69 C76 1.529(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C70 C75A 1.325(15) . ?
C70 C75 1.568(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C71 O82 1.363(5) . ?
C71 C72 1.381(5) . ?
C71 C76 1.392(5) . ?
C72 C73 1.372(5) . ?
C72 H72 0.9400 . ?
C73 C74 1.373(5) . ?
C73 H73 0.9400 . ?
C74 O77 1.388(4) . ?
C74 C75 1.407(5) . ?
C75 C76 1.415(4) . ?
O77 C78 1.429(5) . ?
C78 C79 1.507(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C79 O81 1.176(4) . ?
C79 O80 1.318(4) . ?
C71A C72A 1.377(9) . ?
C71A C76A 1.396(9) . ?
C71A O82 1.532(13) . ?
C72A C73A 1.378(9) . ?
C72A H72A 0.9400 . ?
C73A C74A 1.363(9) . ?
C73A H73A 0.9400 . ?
C74A O77A 1.396(8) . ?
C74A C75A 1.413(9) . ?
C75A C76A 1.418(9) . ?
O77A C78A 1.433(9) . ?
C78A H78C 0.9800 . ?
C78A H78D 0.9800 . ?
O80 H80 0.837(11) . ?
O82 C83 1.407(3) . ?
C83 C84 1.495(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C84 O86 1.212(3) . ?
C84 O85 1.321(3) . ?
C84 O2C 2.922(3) . ?
O85 H85 0.832(11) . ?
N1A C2A 1.482(3) . ?
N1A H1A1 0.9000 . ?
N1A H1A2 0.9000 . ?
N1A H1A3 0.9000 . ?
C2A C3A 1.510(4) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C3A C4A 1.524(4) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C4A N5A 1.498(3) . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
N5A C6A 1.492(3) . ?
N5A H5A1 0.9100 . ?
N5A H5A2 0.9100 . ?
C6A C7A 1.510(4) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C7A C8A 1.520(3) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C8A C9A 1.513(4) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C9A N10A 1.495(3) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
N10A C11A 1.494(3) . ?
N10A H10A 0.9100 . ?
N10A H10B 0.9100 . ?
C11A C12A 1.518(4) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C12A C13A 1.519(4) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C13A N14A 1.489(4) . ?
C13A H13C 0.9800 . ?
C13A H13D 0.9800 . ?
N14A H14A 0.9000 . ?
N14A H14B 0.9000 . ?
N14A H14C 0.9000 . ?
O1B C1B 1.314(9) . ?
O2B C1B 1.154(8) . ?
C1B C2B 1.480(7) . ?
C2B F1B 1.298(7) . ?
C2B F2B 1.324(7) . ?
C2B F3B 1.342(7) . ?
O3B C3B 1.333(12) . ?
O4B C3B 1.153(10) . ?
C3B C4B 1.466(8) . ?
C4B F6B 1.283(9) . ?
C4B F5B 1.331(9) . ?
C4B F4B 1.372(10) . ?
O1C C1C 1.278(4) . ?
O1C H1C 0.829(11) . ?
O2C C1C 1.188(4) . ?
C1C C2C 1.533(5) . ?
C2C F2C 1.302(4) . ?
C2C F3C 1.319(4) . ?
C2C F1C 1.327(4) . ?
O1D C1D 1.270(3) . ?
O1D H1D 0.833(11) . ?
O2D C1D 1.192(3) . ?
C1D C2D 1.536(4) . ?
C2D F1D 1.302(4) . ?
C2D F3D 1.316(4) . ?
C2D F2D 1.337(4) . ?
O1F C1F 1.231(4) . ?
O2F C1F 1.237(4) . ?
C1E C2E 1.490(5) . ?
C2E F1E 1.296(6) . ?
C2E F2E 1.300(6) . ?
C2E F3E 1.388(7) . ?
O1G C1G 1.260(3) . ?
O2G C1G 1.212(3) . ?
C1G C2G 1.520(4) . ?
C2G F3G 1.287(5) . ?
C2G F1G 1.302(4) . ?
C2G F2G 1.314(5) . ?
O1H C1H 1.172(3) . ?
O1H O2H 2.203(3) . ?
C1H C2H 1.529(5) . ?
C2H F2H 1.280(7) . ?
C2H F1H 1.280(7) . ?
C2H F3H 1.421(7) . ?
O1I C1I 1.243(4) . ?
O2I C1I 1.222(4) . ?
C1I C2I 1.532(4) . ?
C2I F2I 1.312(4) . ?
C2I F3I 1.326(4) . ?
C2I F1I 1.332(4) . ?
O1J C1J 1.181(4) . ?
O2J C1J 1.301(4) . ?
C1J C2J 1.523(4) . ?
C2J F2J 1.297(6) . ?
C2J F3J 1.326(6) . ?
C2J F1J 1.327(5) . ?
O1K C1K 1.208(8) . ?
O1K C2K 2.321(8) . ?
C1K C2K 1.490(8) . ?
C2K F1K 1.296(7) . ?
C2K F3K 1.298(7) . ?
C2K F2K 1.338(7) . ?
O3K C3K 1.229(10) . ?
O3K C4K 2.289(9) . ?
C3K C4K 1.477(9) . ?
C4K F6K 1.296(9) . ?
C4K F4K 1.315(9) . ?
C4K F5K 1.409(9) . ?
O1L C1L 1.301(4) . ?
O1L H1L 0.840(11) . ?
O2L C1L 1.191(4) . ?
C1L C2L 1.519(5) . ?
C2L F1L 1.268(6) . ?
C2L F3L 1.291(6) . ?
C2L F2L 1.380(6) . ?
O1W H11W 0.827(11) . ?
O1W H12W 0.826(11) . ?
O1B O2W 2.809(10) 2_565 ?
O1B O1K 2.990(12) 2_565 ?
O4B O4K 2.434(14) 2_565 ?
O4B O3K 3.036(13) 2_565 ?
O1E O2J 3.139(4) 4_455 ?
O2E O2J 3.074(4) 4_455 ?
O2F O2J 2.551(4) 4_455 ?
O2H O1W 2.437(5) . ?
O2K O2W 2.857(7) . ?
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
O10 H10 O51 0.827(11) 1.922(19) 2.695(3) 155(4) 4_454
O15 H15 O2F 0.825(11) 1.877(17) 2.676(3) 163(4) 4
O80 H80 O37 0.837(11) 1.863(18) 2.667(3) 160(4) 4
O85 H85 O1I 0.832(11) 1.86(2) 2.652(3) 158(5) 4_454
N1A H1A1 O64 0.90 1.93 2.799(3) 161 4_454
N1A H1A2 O2G 0.90 1.84 2.732(3) 169 .
N1A H1A3 O49 0.90 2.16 2.895(3) 139 .
N5A H5A1 O86 0.91 2.02 2.893(3) 159 .
N5A H5A2 O62 0.91 2.02 2.789(3) 141 .
N10A H10A O26 0.91 2.11 2.780(3) 130 .
N10A H10B O16 0.91 1.95 2.831(3) 162 .
N14A H14A O24 0.90 2.02 2.773(3) 140 4
N14A H14B O2W 0.90 2.08 2.851(5) 143 1_556
N14A H14C O39 0.90 2.09 2.948(3) 159 .
O1C H1C O1I 0.829(11) 1.764(16) 2.570(4) 164(4) 4_454
O1D H1D O1G 0.833(11) 1.659(13) 2.488(3) 173(4) 2_565
O1L H1L O2I 0.840(11) 1.80(2) 2.598(4) 159(5) .
O1W H11W O1G 0.827(11) 1.953(19) 2.766(4) 167(6) 2_565
O1W H12W O3B 0.826(11) 2.04(4) 2.747(9) 144(6) .
O1W H12W O2B 0.826(11) 2.19(5) 2.835(8) 135(7) .
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
O7 C1 C2 C3 -176.8(3) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C2 C3 C4 O12 -176.5(3) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
O12 C4 C5 C6 174.3(2) . . . . ?
C3 C4 C5 C18 -179.3(2) . . . . ?
O12 C4 C5 C18 -4.5(3) . . . . ?
C4 C5 C6 C1 3.6(3) . . . . ?
C18 C5 C6 C1 -177.7(2) . . . . ?
C4 C5 C6 C17 -174.5(2) . . . . ?
C18 C5 C6 C17 4.2(3) . . . . ?
C2 C1 C6 C5 -4.4(4) . . . . ?
O7 C1 C6 C5 174.7(2) . . . . ?
C2 C1 C6 C17 173.7(2) . . . . ?
O7 C1 C6 C17 -7.2(3) . . . . ?
C2 C1 O7 C8 -1.7(4) . . . . ?
C6 C1 O7 C8 179.2(2) . . . . ?
C1 O7 C8 C9 -83.8(3) . . . . ?
O7 C8 C9 O11 -13.3(4) . . . . ?
O7 C8 C9 O10 168.8(2) . . . . ?
C3 C4 O12 C13 -95.6(3) . . . . ?
C5 C4 O12 C13 89.5(3) . . . . ?
C4 O12 C13 C14 -169.3(2) . . . . ?
O12 C13 C14 O16 8.7(4) . . . . ?
O12 C13 C14 O15 -170.9(2) . . . . ?
O12 C13 C14 O1J 102.54(18) . . . 1_556 ?
C5 C6 C17 N19 58.7(3) . . . . ?
C1 C6 C17 N19 -119.4(2) . . . . ?
C4 C5 C18 N22 115.7(2) . . . . ?
C6 C5 C18 N22 -63.1(3) . . . . ?
C6 C17 N19 C23 66.6(3) . . . . ?
C6 C17 N19 C20 -80.3(3) . . . . ?
C23 N19 C20 N22 -91.0(2) . . . . ?
C17 N19 C20 N22 58.4(3) . . . . ?
C23 N19 C20 C21 142.9(2) . . . . ?
C17 N19 C20 C21 -67.6(3) . . . . ?
C23 N19 C20 C28 17.4(2) . . . . ?
C17 N19 C20 C28 166.87(19) . . . . ?
C5 C18 N22 C25 -102.4(3) . . . . ?
C5 C18 N22 C20 76.9(3) . . . . ?
N19 C20 N22 C25 123.3(2) . . . . ?
C21 C20 N22 C25 -110.3(2) . . . . ?
C28 C20 N22 C25 13.6(2) . . . . ?
N19 C20 N22 C18 -56.1(3) . . . . ?
C21 C20 N22 C18 70.3(3) . . . . ?
C28 C20 N22 C18 -165.9(2) . . . . ?
C20 N19 C23 O24 170.2(2) . . . . ?
C17 N19 C23 O24 20.0(4) . . . . ?
C20 N19 C23 N27 -10.1(3) . . . . ?
C17 N19 C23 N27 -160.26(19) . . . . ?
C18 N22 C25 O26 -4.8(4) . . . . ?
C20 N22 C25 O26 175.8(2) . . . . ?
C18 N22 C25 N30 175.9(2) . . . . ?
C20 N22 C25 N30 -3.5(3) . . . . ?
O24 C23 N27 C31 12.8(3) . . . . ?
N19 C23 N27 C31 -167.0(2) . . . . ?
O24 C23 N27 C28 177.3(2) . . . . ?
N19 C23 N27 C28 -2.5(3) . . . . ?
C23 N27 C28 N30 120.4(2) . . . . ?
C31 N27 C28 N30 -75.9(3) . . . . ?
C23 N27 C28 C29 -111.1(2) . . . . ?
C31 N27 C28 C29 52.6(3) . . . . ?
C23 N27 C28 C20 12.5(2) . . . . ?
C31 N27 C28 C20 176.2(2) . . . . ?
N19 C20 C28 N30 -132.87(18) . . . . ?
N22 C20 C28 N30 -17.3(2) . . . . ?
C21 C20 C28 N30 103.8(2) . . . . ?
N19 C20 C28 N27 -17.1(2) . . . . ?
N22 C20 C28 N27 98.50(19) . . . . ?
C21 C20 C28 N27 -140.4(2) . . . . ?
N19 C20 C28 C29 104.5(2) . . . . ?
N22 C20 C28 C29 -139.9(2) . . . . ?
C21 C20 C28 C29 -18.8(3) . . . . ?
O26 C25 N30 C32 1.1(4) . . . . ?
N22 C25 N30 C32 -179.5(2) . . . . ?
O26 C25 N30 C28 171.2(2) . . . . ?
N22 C25 N30 C28 -9.4(3) . . . . ?
N27 C28 N30 C25 -90.2(2) . . . . ?
C29 C28 N30 C25 141.5(2) . . . . ?
C20 C28 N30 C25 17.0(2) . . . . ?
N27 C28 N30 C32 79.4(3) . . . . ?
C29 C28 N30 C32 -49.0(3) . . . . ?
C20 C28 N30 C32 -173.4(2) . . . . ?
C23 N27 C31 N33 -113.1(2) . . . . ?
C28 N27 C31 N33 84.5(3) . . . . ?
C25 N30 C32 N35 81.4(3) . . . . ?
C28 N30 C32 N35 -87.2(3) . . . . ?
N27 C31 N33 C36 110.7(2) . . . . ?
N27 C31 N33 C34 -88.0(3) . . . . ?
C36 N33 C34 N35 -112.3(2) . . . . ?
C31 N33 C34 N35 84.5(3) . . . . ?
C36 N33 C34 C41 -0.2(2) . . . . ?
C31 N33 C34 C41 -163.38(19) . . . . ?
N33 C34 N35 C38 118.2(2) . . . . ?
C41 C34 N35 C38 6.3(2) . . . . ?
N33 C34 N35 C32 -79.8(3) . . . . ?
C41 C34 N35 C32 168.30(19) . . . . ?
N30 C32 N35 C38 -117.4(2) . . . . ?
N30 C32 N35 C34 82.5(3) . . . . ?
C31 N33 C36 O37 -11.8(4) . . . . ?
C34 N33 C36 O37 -174.8(2) . . . . ?
C31 N33 C36 N40 168.5(2) . . . . ?
C34 N33 C36 N40 5.5(3) . . . . ?
C34 N35 C38 O39 174.8(2) . . . . ?
C32 N35 C38 O39 12.9(4) . . . . ?
C34 N35 C38 N42 -5.4(3) . . . . ?
C32 N35 C38 N42 -167.3(2) . . . . ?
O37 C36 N40 C43 12.3(4) . . . . ?
N33 C36 N40 C43 -168.0(2) . . . . ?
O37 C36 N40 C41 171.2(2) . . . . ?
N33 C36 N40 C41 -9.0(3) . . . . ?
C36 N40 C41 N42 119.7(2) . . . . ?
C43 N40 C41 N42 -81.2(3) . . . . ?
C36 N40 C41 C34 8.5(2) . . . . ?
C43 N40 C41 C34 167.6(2) . . . . ?
N35 C34 C41 N40 114.66(19) . . . . ?
N33 C34 C41 N40 -4.8(2) . . . . ?
N35 C34 C41 N42 -4.5(2) . . . . ?
N33 C34 C41 N42 -124.02(18) . . . . ?
O39 C38 N42 C44 -13.0(4) . . . . ?
N35 C38 N42 C44 167.2(2) . . . . ?
O39 C38 N42 C41 -178.1(2) . . . . ?
N35 C38 N42 C41 2.1(3) . . . . ?
N40 C41 N42 C38 -109.5(2) . . . . ?
C34 C41 N42 C38 1.7(2) . . . . ?
N40 C41 N42 C44 85.3(3) . . . . ?
C34 C41 N42 C44 -163.45(19) . . . . ?
C36 N40 C43 N45 -120.8(2) . . . . ?
C41 N40 C43 N45 82.4(3) . . . . ?
C38 N42 C44 N47 109.6(2) . . . . ?
C41 N42 C44 N47 -86.9(3) . . . . ?
N40 C43 N45 C48 112.1(3) . . . . ?
N40 C43 N45 C46 -86.2(3) . . . . ?
C48 N45 C46 N47 -112.1(2) . . . . ?
C43 N45 C46 N47 84.6(3) . . . . ?
C48 N45 C46 C53 -1.0(2) . . . . ?
C43 N45 C46 C53 -164.25(19) . . . . ?
N42 C44 N47 C50 -117.3(2) . . . . ?
N42 C44 N47 C46 82.4(3) . . . . ?
N45 C46 N47 C50 117.1(2) . . . . ?
C53 C46 N47 C50 6.0(2) . . . . ?
N45 C46 N47 C44 -80.7(3) . . . . ?
C53 C46 N47 C44 168.23(19) . . . . ?
C46 N45 C48 O49 -177.3(2) . . . . ?
C43 N45 C48 O49 -13.8(4) . . . . ?
C46 N45 C48 N52 3.0(3) . . . . ?
C43 N45 C48 N52 166.5(2) . . . . ?
C44 N47 C50 O51 9.9(4) . . . . ?
C46 N47 C50 O51 171.9(2) . . . . ?
C44 N47 C50 N54 -170.5(2) . . . . ?
C46 N47 C50 N54 -8.5(2) . . . . ?
O49 C48 N52 C53 176.4(2) . . . . ?
N45 C48 N52 C53 -3.9(3) . . . . ?
O49 C48 N52 C55 13.3(4) . . . . ?
N45 C48 N52 C55 -167.0(2) . . . . ?
C48 N52 C53 N54 114.7(2) . . . . ?
C55 N52 C53 N54 -82.2(3) . . . . ?
C48 N52 C53 C46 3.2(2) . . . . ?
C55 N52 C53 C46 166.33(19) . . . . ?
N45 C46 C53 N54 -120.86(18) . . . . ?
N47 C46 C53 N54 -1.4(2) . . . . ?
N45 C46 C53 N52 -1.3(2) . . . . ?
N47 C46 C53 N52 118.23(19) . . . . ?
O51 C50 N54 C53 -172.9(2) . . . . ?
N47 C50 N54 C53 7.5(3) . . . . ?
O51 C50 N54 C56 -9.5(4) . . . . ?
N47 C50 N54 C56 170.9(2) . . . . ?
N52 C53 N54 C50 -115.5(2) . . . . ?
C46 C53 N54 C50 -3.6(2) . . . . ?
N52 C53 N54 C56 81.0(3) . . . . ?
C46 C53 N54 C56 -167.05(19) . . . . ?
C48 N52 C55 N57 -113.2(2) . . . . ?
C53 N52 C55 N57 85.6(3) . . . . ?
C50 N54 C56 N60 112.5(2) . . . . ?
C53 N54 C56 N60 -85.7(3) . . . . ?
N52 C55 N57 C61 84.4(3) . . . . ?
N52 C55 N57 C58 -83.6(3) . . . . ?
C61 N57 C58 N60 -93.5(2) . . . . ?
C55 N57 C58 N60 75.4(3) . . . . ?
C61 N57 C58 C59 138.3(2) . . . . ?
C55 N57 C58 C59 -52.8(3) . . . . ?
C61 N57 C58 C66 14.5(2) . . . . ?
C55 N57 C58 C66 -176.6(2) . . . . ?
N54 C56 N60 C63 -109.2(2) . . . . ?
N54 C56 N60 C58 88.0(3) . . . . ?
N57 C58 N60 C63 117.5(2) . . . . ?
C59 C58 N60 C63 -114.4(2) . . . . ?
C66 C58 N60 C63 9.2(2) . . . . ?
N57 C58 N60 C56 -78.4(3) . . . . ?
C59 C58 N60 C56 49.7(3) . . . . ?
C66 C58 N60 C56 173.3(2) . . . . ?
C55 N57 C61 O62 3.1(4) . . . . ?
C58 N57 C61 O62 172.7(2) . . . . ?
C55 N57 C61 N65 -178.7(2) . . . . ?
C58 N57 C61 N65 -9.1(3) . . . . ?
C56 N60 C63 O64 11.6(4) . . . . ?
C58 N60 C63 O64 176.5(2) . . . . ?
C56 N60 C63 N68 -167.0(2) . . . . ?
C58 N60 C63 N68 -2.1(3) . . . . ?
O62 C61 N65 C69 -4.8(4) . . . . ?
N57 C61 N65 C69 177.1(2) . . . . ?
O62 C61 N65 C66 177.0(2) . . . . ?
N57 C61 N65 C66 -1.2(3) . . . . ?
C61 N65 C66 N68 119.6(2) . . . . ?
C69 N65 C66 N68 -58.6(3) . . . . ?
C61 N65 C66 C67 -114.4(2) . . . . ?
C69 N65 C66 C67 67.4(3) . . . . ?
C61 N65 C66 C58 9.8(2) . . . . ?
C69 N65 C66 C58 -168.5(2) . . . . ?
N60 C58 C66 N68 -12.3(2) . . . . ?
N57 C58 C66 N68 -128.92(18) . . . . ?
C59 C58 C66 N68 109.3(2) . . . . ?
N60 C58 C66 N65 102.88(19) . . . . ?
N57 C58 C66 N65 -13.7(2) . . . . ?
C59 C58 C66 N65 -135.5(2) . . . . ?
N60 C58 C66 C67 -136.1(2) . . . . ?
N57 C58 C66 C67 107.3(2) . . . . ?
C59 C58 C66 C67 -14.5(3) . . . . ?
O64 C63 N68 C66 174.3(2) . . . . ?
N60 C63 N68 C66 -7.0(3) . . . . ?
O64 C63 N68 C70 16.1(4) . . . . ?
N60 C63 N68 C70 -165.2(2) . . . . ?
N65 C66 N68 C63 -96.5(2) . . . . ?
C67 C66 N68 C63 138.3(2) . . . . ?
C58 C66 N68 C63 12.3(3) . . . . ?
N65 C66 N68 C70 61.4(3) . . . . ?
C67 C66 N68 C70 -63.8(3) . . . . ?
C58 C66 N68 C70 170.3(2) . . . . ?
C61 N65 C69 C76A -106.2(8) . . . . ?
C66 N65 C69 C76A 71.9(8) . . . . ?
C61 N65 C69 C76 -101.0(4) . . . . ?
C66 N65 C69 C76 77.0(4) . . . . ?
C63 N68 C70 C75A 81.6(9) . . . . ?
C66 N68 C70 C75A -74.3(9) . . . . ?
C63 N68 C70 C75 76.9(4) . . . . ?
C66 N68 C70 C75 -78.9(4) . . . . ?
O82 C71 C72 C73 -168.4(3) . . . . ?
C76 C71 C72 C73 2.1(3) . . . . ?
C71 C72 C73 C74 1.4(2) . . . . ?
C72 C73 C74 O77 179.7(4) . . . . ?
C72 C73 C74 C75 -2.4(5) . . . . ?
C73 C74 C75 C76 0.0(5) . . . . ?
O77 C74 C75 C76 178.1(5) . . . . ?
C73 C74 C75 C70 -173.4(6) . . . . ?
O77 C74 C75 C70 4.7(6) . . . . ?
C75A C70 C75 C74 108(12) . . . . ?
N68 C70 C75 C74 -132.8(4) . . . . ?
C75A C70 C75 C76 -65(11) . . . . ?
N68 C70 C75 C76 53.9(5) . . . . ?
O82 C71 C76 C75 166.2(4) . . . . ?
C72 C71 C76 C75 -4.5(5) . . . . ?
O82 C71 C76 C69 -21.8(6) . . . . ?
C72 C71 C76 C69 167.5(5) . . . . ?
C74 C75 C76 C71 3.4(5) . . . . ?
C70 C75 C76 C71 177.0(6) . . . . ?
C74 C75 C76 C69 -168.3(6) . . . . ?
C70 C75 C76 C69 5.2(6) . . . . ?
N65 C69 C76 C71 127.0(4) . . . . ?
C76A C69 C76 C71 -175(13) . . . . ?
N65 C69 C76 C75 -61.2(5) . . . . ?
C76A C69 C76 C75 -3(12) . . . . ?
C73 C74 O77 C78 -24.0(7) . . . . ?
C75 C74 O77 C78 158.0(5) . . . . ?
C74 O77 C78 C79 -115.7(5) . . . . ?
O77 C78 C79 O81 -2.4(7) . . . . ?
O77 C78 C79 O80 173.0(4) . . . . ?
C76A C71A C72A C73A 0.7(3) . . . . ?
O82 C71A C72A C73A 172.8(10) . . . . ?
C71A C72A C73A C74A 0.3(3) . . . . ?
C72A C73A C74A O77A 179.7(14) . . . . ?
C72A C73A C74A C75A -0.4(7) . . . . ?
N68 C70 C75A C74A -119.1(10) . . . . ?
C75 C70 C75A C74A -56(11) . . . . ?
N68 C70 C75A C76A 44.0(16) . . . . ?
C75 C70 C75A C76A 107(12) . . . . ?
C73A C74A C75A C70 164.0(17) . . . . ?
O77A C74A C75A C70 -16.0(16) . . . . ?
C73A C74A C75A C76A -0.5(9) . . . . ?
O77A C74A C75A C76A 179.4(13) . . . . ?
C72A C71A C76A C75A -1.6(7) . . . . ?
O82 C71A C76A C75A -174.0(10) . . . . ?
C72A C71A C76A C69 -178.9(16) . . . . ?
O82 C71A C76A C69 8.8(14) . . . . ?
C70 C75A C76A C71A -161(2) . . . . ?
C74A C75A C76A C71A 1.5(9) . . . . ?
C70 C75A C76A C69 15.9(15) . . . . ?
C74A C75A C76A C69 178.6(17) . . . . ?
N65 C69 C76A C71A 113.7(10) . . . . ?
C76 C69 C76A C71A -10(11) . . . . ?
N65 C69 C76A C75A -63.5(11) . . . . ?
C76 C69 C76A C75A 173(13) . . . . ?
C73A C74A O77A C78A 2(2) . . . . ?
C75A C74A O77A C78A -178.1(12) . . . . ?
C72 C71 O82 C83 -74.5(4) . . . . ?
C76 C71 O82 C83 114.8(4) . . . . ?
C72 C71 O82 C71A 106(3) . . . . ?
C76 C71 O82 C71A -65(3) . . . . ?
C72A C71A O82 C71 -81(3) . . . . ?
C76A C71A O82 C71 91(3) . . . . ?
C72A C71A O82 C83 -81.1(11) . . . . ?
C76A C71A O82 C83 91.2(9) . . . . ?
C71 O82 C83 C84 -174.3(3) . . . . ?
C71A O82 C83 C84 -174.2(7) . . . . ?
O82 C83 C84 O86 -3.1(4) . . . . ?
O82 C83 C84 O85 177.7(2) . . . . ?
O82 C83 C84 O2C 91.6(2) . . . . ?
N1A C2A C3A C4A -65.0(3) . . . . ?
C2A C3A C4A N5A -63.4(3) . . . . ?
C3A C4A N5A C6A -178.3(2) . . . . ?
C4A N5A C6A C7A -166.4(2) . . . . ?
N5A C6A C7A C8A -174.7(2) . . . . ?
C6A C7A C8A C9A -175.6(2) . . . . ?
C7A C8A C9A N10A -168.4(2) . . . . ?
C8A C9A N10A C11A -162.6(2) . . . . ?
C9A N10A C11A C12A -167.9(2) . . . . ?
N10A C11A C12A C13A -59.3(3) . . . . ?
C11A C12A C13A N14A -67.3(3) . . . . ?
O2B C1B C2B F1B -161.1(6) . . . . ?
O1B C1B C2B F1B 18.8(6) . . . . ?
O2B C1B C2B F2B -43.2(7) . . . . ?
O1B C1B C2B F2B 136.7(7) . . . . ?
O2B C1B C2B F3B 79.6(7) . . . . ?
O1B C1B C2B F3B -100.5(7) . . . . ?
O4B C3B C4B F6B 77.6(12) . . . . ?
O3B C3B C4B F6B -102.9(12) . . . . ?
O4B C3B C4B F5B -58.4(11) . . . . ?
O3B C3B C4B F5B 121.1(10) . . . . ?
O4B C3B C4B F4B -166.8(8) . . . . ?
O3B C3B C4B F4B 12.7(8) . . . . ?
O2C C1C C2C F2C -139.4(4) . . . . ?
O1C C1C C2C F2C 40.8(5) . . . . ?
O2C C1C C2C F3C 99.7(4) . . . . ?
O1C C1C C2C F3C -80.1(4) . . . . ?
O2C C1C C2C F1C -17.5(5) . . . . ?
O1C C1C C2C F1C 162.7(4) . . . . ?
O2D C1D C2D F1D -17.3(5) . . . . ?
O1D C1D C2D F1D 164.7(3) . . . . ?
O2D C1D C2D F3D 104.4(4) . . . . ?
O1D C1D C2D F3D -73.6(4) . . . . ?
O2D C1D C2D F2D -138.1(3) . . . . ?
O1D C1D C2D F2D 43.9(4) . . . . ?
O1E C1E C2E F1E 13.3(8) . . . . ?
O2E C1E C2E F1E -165.4(6) . . . . ?
O1E C1E C2E F2E -116.2(7) . . . . ?
O2E C1E C2E F2E 65.0(8) . . . . ?
O1E C1E C2E F3E 127.5(5) . . . . ?
O2E C1E C2E F3E -51.3(6) . . . . ?
O1F C1F C2F F1F 38.5(5) . . . . ?
O2F C1F C2F F1F -145.4(3) . . . . ?
O1F C1F C2F F2F 161.1(3) . . . . ?
O2F C1F C2F F2F -22.9(5) . . . . ?
O1F C1F C2F F3F -79.8(4) . . . . ?
O2F C1F C2F F3F 96.2(4) . . . . ?
O2G C1G C2G F3G -85.5(5) . . . . ?
O1G C1G C2G F3G 92.2(5) . . . . ?
O2G C1G C2G F1G 154.3(4) . . . . ?
O1G C1G C2G F1G -28.0(5) . . . . ?
O2G C1G C2G F2G 36.1(5) . . . . ?
O1G C1G C2G F2G -146.2(4) . . . . ?
O1H C1H C2H F2H -143.3(9) . . . . ?
O2H C1H C2H F2H 36.4(9) . . . . ?
O1H C1H C2H F1H -7.9(10) . . . . ?
O2H C1H C2H F1H 171.8(9) . . . . ?
O1H C1H C2H F3H 105.0(7) . . . . ?
O2H C1H C2H F3H -75.3(7) . . . . ?
O2I C1I C2I F2I 37.2(4) . . . . ?
O1I C1I C2I F2I -144.8(3) . . . . ?
O2I C1I C2I F3I -83.1(4) . . . . ?
O1I C1I C2I F3I 94.8(4) . . . . ?
O2I C1I C2I F1I 158.4(3) . . . . ?
O1I C1I C2I F1I -23.7(4) . . . . ?
O1J C1J C2J F2J -146.0(8) . . . . ?
O2J C1J C2J F2J 34.7(8) . . . . ?
O1J C1J C2J F3J 93.0(8) . . . . ?
O2J C1J C2J F3J -86.3(8) . . . . ?
O1J C1J C2J F1J -22.7(7) . . . . ?
O2J C1J C2J F1J 158.0(7) . . . . ?
O1K C1K C2K F1K 43.2(8) . . . . ?
O2K C1K C2K F1K -136.4(8) . . . . ?
O1K C1K C2K F3K -90.9(7) . . . . ?
O2K C1K C2K F3K 89.5(7) . . . . ?
O1K C1K C2K F2K 154.8(6) . . . . ?
O2K C1K C2K F2K -24.8(6) . . . . ?
O3K C3K C4K F6K 75.4(11) . . . . ?
O4K C3K C4K F6K -105.3(11) . . . . ?
O3K C3K C4K F4K -141.4(10) . . . . ?
O4K C3K C4K F4K 37.8(10) . . . . ?
O3K C3K C4K F5K -33.4(8) . . . . ?
O4K C3K C4K F5K 145.9(8) . . . . ?
O2L C1L C2L F1L 160.6(7) . . . . ?
O1L C1L C2L F1L -18.2(8) . . . . ?
O2L C1L C2L F3L -67.5(7) . . . . ?
O1L C1L C2L F3L 113.7(7) . . . . ?
O2L C1L C2L F2L 44.3(6) . . . . ?
O1L C1L C2L F2L -134.5(6) . . . . ?
