#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:40:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104711.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_7104711
loop_
_publ_author_name
'Arunachalam, M'
'Ghosh, Pradyut'
_publ_section_title
;
 Recognition and complexation of hydrated fluoride anion:
 F2(H2O)(6)(2-) templated formation of a dimeric capsule of a tripodal
 amide.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5389
_journal_page_last               5391
_journal_paper_doi               10.1039/b910014h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C106 H160 F2 N14 O28'
_chemical_formula_weight         2116.48
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                105.659(2)
_cell_angle_beta                 92.575(2)
_cell_angle_gamma                105.648(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9823(7)
_cell_length_b                   20.3519(12)
_cell_length_c                   23.1725(13)
_cell_measurement_reflns_used    4538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.32
_cell_volume                     5630.8(5)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54203
_diffrn_reflns_theta_full        22.67
_diffrn_reflns_theta_max         22.67
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1388
_refine_ls_number_reflns         14944
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1384P)²+7.5152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2570
_reflns_number_gt                9162
_reflns_number_total             14944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910014h.txt
_cod_data_source_block           tonaf2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104711
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
F1 F 0.87669(19) 0.46000(13) 0.03922(11) 0.0228(6) Uani 1 1 d . . .
F2 F 0.61812(19) 0.04068(13) 0.45772(11) 0.0231(6) Uani 1 1 d . . .
O3 O 0.9939(3) 0.5851(2) 0.11307(17) 0.0312(9) Uani 1 1 d D . .
H3A H 0.970(4) 0.621(2) 0.112(3) 0.06(2) Uiso 1 1 d D . .
H3B H 0.949(5) 0.545(3) 0.088(3) 0.11(3) Uiso 1 1 d D . .
O4 O 0.0755(3) 0.44601(18) 0.03733(16) 0.0284(8) Uani 1 1 d D . .
H4A H 0.010(2) 0.451(3) 0.038(3) 0.06(2) Uiso 1 1 d D . .
H4B H 0.109(4) 0.475(3) 0.018(2) 0.06(2) Uiso 1 1 d D . .
O5 O 0.6973(3) 0.1264(2) 0.56943(19) 0.0263(9) Uani 1 1 d . . .
H5A H 0.637(5) 0.112(3) 0.583(3) 0.06(2) Uiso 1 1 d . . .
H5B H 0.682(4) 0.100(3) 0.536(3) 0.026(17) Uiso 1 1 d . . .
O6 O 0.4156(3) 0.05065(18) 0.46162(16) 0.0277(8) Uani 1 1 d D . .
H6A H 0.387(4) 0.024(3) 0.485(2) 0.056(19) Uiso 1 1 d D . .
H6B H 0.484(2) 0.052(4) 0.462(3) 0.08(2) Uiso 1 1 d D . .
O7 O 0.8012(3) 0.3790(2) 0.9249(2) 0.0257(9) Uani 1 1 d . . .
H7A H 0.859(5) 0.391(3) 0.914(3) 0.05(2) Uiso 1 1 d . . .
H7B H 0.812(4) 0.399(3) 0.957(3) 0.04(2) Uiso 1 1 d . . .
O8 O 0.4951(3) 0.0899(2) 0.61024(17) 0.0292(9) Uani 1 1 d . . .
H8A H 0.457(4) 0.053(3) 0.587(2) 0.026(16) Uiso 1 1 d . . .
H8B H 0.457(4) 0.118(3) 0.605(2) 0.036(16) Uiso 1 1 d . . .
O9 O 0.6831(3) 0.2948(2) 1.21599(19) 0.0408(10) Uani 1 1 d . . .
N10 N 0.7605(4) 0.3345(2) 1.2520(2) 0.0327(11) Uani 1 1 d . . .
O11 O 0.7633(3) 0.3501(2) 1.30716(18) 0.0462(11) Uani 1 1 d . . .
C12 C 0.8605(4) 0.3628(3) 1.2279(2) 0.0264(12) Uani 1 1 d . . .
C13 C 0.9496(4) 0.3434(3) 1.2430(2) 0.0325(13) Uani 1 1 d . . .
H13 H 0.9476 0.3165 1.2698 0.039 Uiso 1 1 calc R . .
C14 C 1.0413(4) 0.3646(3) 1.2173(2) 0.0346(13) Uani 1 1 d . . .
H14 H 1.1020 0.3516 1.2267 0.042 Uiso 1 1 calc R . .
C15 C 1.0449(4) 0.4049(3) 1.1777(2) 0.0280(12) Uani 1 1 d . . .
H15 H 1.1070 0.4181 1.1599 0.034 Uiso 1 1 calc R . .
C16 C 0.9558(4) 0.4256(2) 1.1646(2) 0.0218(11) Uani 1 1 d . . .
H16 H 0.9595 0.4538 1.1387 0.026 Uiso 1 1 calc R . .
C17 C 0.8611(4) 0.4051(2) 1.1891(2) 0.0201(11) Uani 1 1 d . . .
C18 C 0.7647(4) 0.4296(2) 1.1795(2) 0.0195(11) Uani 1 1 d . . .
O19 O 0.7068(3) 0.43830(18) 1.22019(14) 0.0293(8) Uani 1 1 d . . .
N20 N 0.7442(3) 0.44166(19) 1.12718(16) 0.0185(9) Uani 1 1 d . . .
H20 H 0.7862 0.4361 1.0998 0.022 Uiso 1 1 calc R . .
C21 C 0.6491(3) 0.4645(2) 1.1168(2) 0.0205(11) Uani 1 1 d . . .
H21B H 0.6444 0.5011 1.1526 0.025 Uiso 1 1 calc R . .
H21A H 0.5848 0.4243 1.1099 0.025 Uiso 1 1 calc R . .
C22 C 0.6536(3) 0.4934(2) 1.0633(2) 0.0160(10) Uani 1 1 d . . .
C23 C 0.7045(3) 0.5664(2) 1.0726(2) 0.0160(10) Uani 1 1 d . . .
C24 C 0.7540(4) 0.6133(2) 1.1359(2) 0.0209(11) Uani 1 1 d . . .
H24B H 0.8050 0.6563 1.1337 0.031 Uiso 1 1 calc R . .
H24C H 0.7901 0.5881 1.1554 0.031 Uiso 1 1 calc R . .
H24A H 0.6982 0.6251 1.1587 0.031 Uiso 1 1 calc R . .
C25 C 0.7088(3) 0.5944(2) 1.0234(2) 0.0186(11) Uani 1 1 d . . .
C26 C 0.7646(4) 0.6721(2) 1.0312(2) 0.0210(11) Uani 1 1 d . . .
H26A H 0.7202 0.6911 1.0092 0.025 Uiso 1 1 calc R . .
H26B H 0.7744 0.6988 1.0736 0.025 Uiso 1 1 calc R . .
N27 N 0.8692(3) 0.68059(19) 1.00895(16) 0.0190(9) Uani 1 1 d . . .
H27 H 0.8940 0.6445 0.9984 0.023 Uiso 1 1 calc R . .
C28 C 0.9267(4) 0.7438(3) 1.0049(2) 0.0196(11) Uani 1 1 d . . .
O29 O 0.8997(3) 0.79885(16) 1.02191(14) 0.0261(8) Uani 1 1 d . . .
C30 C 1.0296(4) 0.7447(2) 0.9773(2) 0.0228(11) Uani 1 1 d . . .
C31 C 1.1066(4) 0.7180(3) 0.9988(2) 0.0289(12) Uani 1 1 d . . .
H31 H 1.0938 0.6969 1.0298 0.035 Uiso 1 1 calc R . .
C32 C 1.2027(4) 0.7229(3) 0.9740(3) 0.0411(15) Uani 1 1 d . . .
H32 H 1.2538 0.7052 0.9889 0.049 Uiso 1 1 calc R . .
C33 C 1.2240(5) 0.7528(3) 0.9285(3) 0.0464(16) Uani 1 1 d . . .
H33 H 1.2884 0.7547 0.9121 0.056 Uiso 1 1 calc R . .
C34 C 1.1495(5) 0.7807(3) 0.9064(3) 0.0477(17) Uani 1 1 d . . .
H34 H 1.1629 0.8016 0.8754 0.057 Uiso 1 1 calc R . .
C35 C 1.0553(4) 0.7764(3) 0.9320(2) 0.0325(13) Uani 1 1 d . . .
N36 N 0.9728(5) 0.8014(3) 0.9057(2) 0.0584(15) Uani 1 1 d . . .
O37 O 0.8821(4) 0.7602(3) 0.88958(18) 0.0595(12) Uani 1 1 d . . .
O38 O 0.9996(5) 0.8605(4) 0.9001(4) 0.140(3) Uani 1 1 d . . .
C39 C 0.6616(3) 0.5496(2) 0.9654(2) 0.0170(10) Uani 1 1 d . . .
C40 C 0.6676(4) 0.5792(3) 0.9119(2) 0.0243(11) Uani 1 1 d . . .
H40A H 0.6687 0.5424 0.8760 0.036 Uiso 1 1 calc R . .
H40C H 0.7320 0.6183 0.9186 0.036 Uiso 1 1 calc R . .
H40B H 0.6058 0.5954 0.9070 0.036 Uiso 1 1 calc R . .
C41 C 0.6109(3) 0.4773(2) 0.9572(2) 0.0190(11) Uani 1 1 d . . .
C42 C 0.5544(3) 0.4298(3) 0.8955(2) 0.0228(11) Uani 1 1 d . . .
H42A H 0.4973 0.3903 0.9003 0.027 Uiso 1 1 calc R . .
H42B H 0.5215 0.4569 0.8757 0.027 Uiso 1 1 calc R . .
N43 N 0.6286(3) 0.40137(19) 0.85705(16) 0.0196(9) Uani 1 1 d . . .
H43 H 0.6827 0.3930 0.8733 0.024 Uiso 1 1 calc R . .
C44 C 0.6134(4) 0.3885(2) 0.7979(2) 0.0208(11) Uani 1 1 d . . .
O45 O 0.5377(3) 0.39905(18) 0.77112(14) 0.0287(8) Uani 1 1 d . . .
C46 C 0.6956(4) 0.3616(2) 0.7627(2) 0.0201(11) Uani 1 1 d . . .
C47 C 0.8056(4) 0.3948(2) 0.7806(2) 0.0241(11) Uani 1 1 d . . .
H47 H 0.8286 0.4312 0.8168 0.029 Uiso 1 1 calc R . .
C48 C 0.8808(4) 0.3741(3) 0.7452(2) 0.0312(13) Uani 1 1 d . . .
H48 H 0.9540 0.3966 0.7578 0.037 Uiso 1 1 calc R . .
C49 C 0.8480(4) 0.3205(3) 0.6913(2) 0.0305(13) Uani 1 1 d . . .
H49 H 0.8992 0.3071 0.6677 0.037 Uiso 1 1 calc R . .
C50 C 0.7391(4) 0.2862(3) 0.6722(2) 0.0255(12) Uani 1 1 d . . .
H50 H 0.7162 0.2498 0.6359 0.031 Uiso 1 1 calc R . .
C51 C 0.6660(4) 0.3076(2) 0.7082(2) 0.0208(11) Uani 1 1 d . . .
N52 N 0.5515(3) 0.2670(2) 0.6890(2) 0.0249(10) Uani 1 1 d . . .
O53 O 0.5174(3) 0.25263(19) 0.63520(16) 0.0385(9) Uani 1 1 d . . .
O54 O 0.4968(3) 0.24786(18) 0.72594(16) 0.0320(9) Uani 1 1 d . . .
C55 C 0.6095(3) 0.4485(2) 1.0056(2) 0.0172(11) Uani 1 1 d . . .
C56 C 0.5631(4) 0.3684(2) 0.9950(2) 0.0258(12) Uani 1 1 d . . .
H56C H 0.5943 0.3549 1.0266 0.039 Uiso 1 1 calc R . .
H56A H 0.5795 0.3433 0.9567 0.039 Uiso 1 1 calc R . .
H56B H 0.4863 0.3566 0.9948 0.039 Uiso 1 1 calc R . .
N57 N 0.9378(3) 0.96619(19) 0.15601(17) 0.0240(9) Uiso 1 1 d D . .
C58 C 0.8586(6) 0.9287(4) 0.1928(4) 0.0276(19) Uiso 0.62 1 d PD . .
C58B C 0.8786(9) 0.8915(6) 0.1576(5) 0.020(3) Uiso 0.38 1 d PD . .
C59 C 0.7934(7) 0.8525(5) 0.1573(4) 0.041(2) Uiso 0.62 1 d PD . .
C59B C 0.8001(9) 0.8896(6) 0.2058(6) 0.027(3) Uiso 0.38 1 d PD . .
C60 C 0.6905(10) 0.8311(6) 0.1884(5) 0.030(3) Uiso 0.42 1 d PD . .
C60B C 0.7282(8) 0.8129(5) 0.1956(4) 0.031(2) Uiso 0.58 1 d PD . .
C61 C 0.6144(8) 0.7611(6) 0.1484(4) 0.047(3) Uiso 0.64 1 d PD . .
C61B C 0.6392(14) 0.7908(11) 0.1442(7) 0.048(5) Uiso 0.36 1 d PD . .
C62 C 0.8833(7) 0.9664(5) 0.0987(4) 0.039(2) Uiso 0.63 1 d PD . .
C62B C 0.8559(11) 1.0017(7) 0.1363(6) 0.038(4) Uiso 0.37 1 d PD . .
C63 C 0.7807(8) 0.9898(6) 0.1069(5) 0.063(3) Uiso 0.65 1 d PD . .
C63B C 0.7888(13) 0.9628(10) 0.0753(8) 0.055(5) Uiso 0.35 1 d PD . .
C64 C 0.7474(11) 1.0044(7) 0.0469(6) 0.067(4) Uiso 0.55 1 d PD . .
C64B C 0.7012(11) 0.9950(7) 0.0671(7) 0.049(4) Uiso 0.45 1 d PD . .
C65 C 0.6354(12) 1.0161(9) 0.0494(8) 0.089(5) Uiso 0.50 1 d PD . .
C65B C 0.6077(14) 0.9756(11) 0.1025(9) 0.109(6) Uiso 0.50 1 d PD . .
C66 C 1.0231(6) 0.9265(4) 0.1449(4) 0.0255(19) Uiso 0.60 1 d PD . .
C66B C 1.0105(10) 0.9569(8) 0.1050(6) 0.041(4) Uiso 0.40 1 d PD . .
C67 C 1.1111(8) 0.9610(6) 0.1118(5) 0.061(3) Uiso 0.64 1 d PD . .
C67B C 1.1071(12) 0.9343(11) 0.1218(8) 0.048(5) Uiso 0.36 1 d PD . .
C68 C 1.1983(10) 0.9197(6) 0.1089(6) 0.051(3) Uiso 0.51 1 d PD . .
C68B C 1.1866(12) 0.9394(9) 0.0757(7) 0.081(5) Uiso 0.49 1 d PD . .
C69 C 1.289(2) 0.9639(16) 0.1532(13) 0.166(12) Uiso 0.42 1 d PD . .
C69B C 1.2930(11) 0.9285(8) 0.0835(7) 0.083(4) Uiso 0.58 1 d PD . .
C70 C 0.9879(6) 1.0444(4) 0.1958(3) 0.035(2) Uiso 0.67 1 d PD . .
C70B C 0.9944(10) 1.0139(7) 0.2143(5) 0.017(3) Uiso 0.33 1 d PD . .
C71 C 1.0581(6) 1.0561(4) 0.2531(4) 0.042(2) Uiso 0.70 1 d PD . .
C71B C 1.0816(14) 1.0804(8) 0.2127(7) 0.044(5) Uiso 0.30 1 d PD . .
C72 C 1.097(2) 1.1333(10) 0.2929(14) 0.031(10) Uiso 0.18 1 d PD . .
C72B C 1.1174(6) 1.1361(4) 0.2759(4) 0.041(3) Uiso 0.82 1 d PD . .
C73 C 1.0397(8) 1.1825(5) 0.2832(4) 0.057(3) Uiso 0.69 1 d PD . .
C73B C 1.165(2) 1.2000(11) 0.2602(11) 0.079(7) Uiso 0.31 1 d PD . .
O74 O 0.0651(3) 0.3489(2) 0.37659(19) 0.0560(12) Uani 1 1 d . . .
C75 C 0.1632(5) 0.3536(3) 0.4100(3) 0.0497(16) Uani 1 1 d . . .
H75B H 0.1942 0.4020 0.4363 0.060 Uiso 1 1 calc R . .
H75A H 0.2143 0.3429 0.3823 0.060 Uiso 1 1 calc R . .
C76 C 0.1443(5) 0.3026(3) 0.4475(3) 0.0476(16) Uani 1 1 d . . .
H76A H 0.1184 0.2539 0.4211 0.057 Uiso 1 1 calc R . .
H76B H 0.2118 0.3079 0.4706 0.057 Uiso 1 1 calc R . .
O77 O 0.0670(3) 0.3160(2) 0.48770(19) 0.0549(11) Uani 1 1 d . . .
C78 C -0.0308(5) 0.3107(4) 0.4535(3) 0.0578(19) Uani 1 1 d . . .
H78B H -0.0830 0.3204 0.4808 0.069 Uiso 1 1 calc R . .
H78A H -0.0604 0.2625 0.4268 0.069 Uiso 1 1 calc R . .
C79 C -0.0120(5) 0.3620(4) 0.4172(3) 0.0579(18) Uani 1 1 d . . .
H79A H -0.0795 0.3572 0.3943 0.069 Uiso 1 1 calc R . .
H79B H 0.0142 0.4104 0.4439 0.069 Uiso 1 1 calc R . .
O80 O 0.3896(4) 0.1875(3) 0.0187(2) 0.0883(17) Uani 1 1 d . . .
C81 C 0.4893(6) 0.1946(5) 0.0490(4) 0.089(3) Uani 1 1 d . . .
H81B H 0.5213 0.2440 0.0727 0.106 Uiso 1 1 calc R . .
H81A H 0.5370 0.1823 0.0196 0.106 Uiso 1 1 calc R . .
C82 C 0.4798(6) 0.1483(4) 0.0894(4) 0.071(2) Uani 1 1 d . . .
H82A H 0.4560 0.0986 0.0653 0.085 Uiso 1 1 calc R . .
H82B H 0.5498 0.1574 0.1115 0.085 Uiso 1 1 calc R . .
O83 O 0.4044(4) 0.1617(3) 0.1313(2) 0.0782(15) Uani 1 1 d . . .
C84 C 0.3039(5) 0.1534(4) 0.0997(3) 0.0630(19) Uani 1 1 d . . .
H84B H 0.2541 0.1639 0.1284 0.076 Uiso 1 1 calc R . .
H84A H 0.2740 0.1043 0.0748 0.076 Uiso 1 1 calc R . .
C85 C 0.3163(6) 0.2016(4) 0.0611(3) 0.065(2) Uani 1 1 d . . .
H85A H 0.2467 0.1950 0.0396 0.078 Uiso 1 1 calc R . .
H85B H 0.3428 0.2508 0.0862 0.078 Uiso 1 1 calc R . .
O9' O 1.0061(3) 1.25890(19) 0.76754(15) 0.0333(9) Uani 1 1 d . . .
N10' N 0.9507(3) 1.2399(2) 0.80453(19) 0.0253(10) Uani 1 1 d . . .
O11' O 0.9836(3) 1.25373(18) 0.85834(16) 0.0330(9) Uani 1 1 d . . .
C12' C 0.8363(4) 1.1992(2) 0.7843(2) 0.0203(11) Uani 1 1 d . . .
C13' C 0.7621(4) 1.2208(3) 0.8207(2) 0.0254(12) Uani 1 1 d . . .
H13' H 0.7846 1.2572 0.8570 0.030 Uiso 1 1 calc R . .
C14' C 0.6533(4) 1.1862(3) 0.8010(2) 0.0288(12) Uani 1 1 d . . .
H14' H 0.6017 1.1996 0.8243 0.035 Uiso 1 1 calc R . .
C15' C 0.6213(4) 1.1321(3) 0.7472(2) 0.0294(12) Uani 1 1 d . . .
H15' H 0.5484 1.1092 0.7342 0.035 Uiso 1 1 calc R . .
C16' C 0.6979(4) 1.1117(2) 0.7124(2) 0.0225(11) Uani 1 1 d . . .
H16' H 0.6755 1.0747 0.6766 0.027 Uiso 1 1 calc R . .
C17' C 0.8076(4) 1.1453(2) 0.7300(2) 0.0199(11) Uani 1 1 d . . .
C18' C 0.8909(4) 1.1188(2) 0.6954(2) 0.0196(11) Uani 1 1 d . . .
O19' O 0.9658(3) 1.10806(18) 0.72206(14) 0.0286(8) Uani 1 1 d . . .
N20' N 0.8761(3) 1.10679(19) 0.63603(17) 0.0205(9) Uani 1 1 d . . .
H20' H 0.8223 1.1157 0.6201 0.025 Uiso 1 1 calc R . .
C21' C 0.9497(3) 1.0786(2) 0.5970(2) 0.0221(11) Uani 1 1 d . . .
H21C H 0.9840 1.0522 0.6169 0.027 Uiso 1 1 calc R . .
H21D H 1.0057 1.1181 0.5915 0.027 Uiso 1 1 calc R . .
C22' C 0.8931(3) 1.0303(2) 0.53606(19) 0.0163(10) Uani 1 1 d . . .
C23' C 0.8468(3) 0.9581(2) 0.5295(2) 0.0162(10) Uani 1 1 d . . .
C24' C 0.8472(4) 0.9304(3) 0.5841(2) 0.0239(11) Uani 1 1 d . . .
H24E H 0.9153 0.9221 0.5915 0.036 Uiso 1 1 calc R . .
H24D H 0.7903 0.8865 0.5765 0.036 Uiso 1 1 calc R . .
H24F H 0.8363 0.9650 0.6188 0.036 Uiso 1 1 calc R . .
C25' C 0.7993(3) 0.9117(2) 0.4721(2) 0.0157(10) Uani 1 1 d . . .
C26' C 0.7479(3) 0.8338(2) 0.4655(2) 0.0193(11) Uani 1 1 d . . .
H26D H 0.7369 0.8066 0.4232 0.023 Uiso 1 1 calc R . .
H26C H 0.7956 0.8165 0.4870 0.023 Uiso 1 1 calc R . .
N27' N 0.6445(3) 0.82300(19) 0.48946(16) 0.0167(9) Uani 1 1 d . . .
H27' H 0.6162 0.8575 0.4992 0.020 Uiso 1 1 calc R . .
C28' C 0.5944(4) 0.7601(2) 0.49611(19) 0.0178(11) Uani 1 1 d . . .
O29' O 0.6259(3) 0.70678(16) 0.47980(14) 0.0243(8) Uani 1 1 d . . .
C30' C 0.4951(4) 0.7570(2) 0.5273(2) 0.0206(11) Uani 1 1 d . . .
C31' C 0.4138(4) 0.7837(2) 0.5110(2) 0.0261(12) Uani 1 1 d . . .
H31' H 0.4204 0.8057 0.4804 0.031 Uiso 1 1 calc R . .
C32' C 0.3228(4) 0.7774(3) 0.5407(3) 0.0372(14) Uani 1 1 d . . .
H32' H 0.2681 0.7949 0.5298 0.045 Uiso 1 1 calc R . .
C33' C 0.3128(4) 0.7452(3) 0.5865(3) 0.0412(15) Uani 1 1 d . . .
H33' H 0.2521 0.7423 0.6066 0.049 Uiso 1 1 calc R . .
C34' C 0.3919(4) 0.7172(3) 0.6028(3) 0.0385(14) Uani 1 1 d . . .
H34' H 0.3847 0.6945 0.6330 0.046 Uiso 1 1 calc R . .
C35' C 0.4806(4) 0.7239(3) 0.5731(2) 0.0291(12) Uani 1 1 d . . .
N36' N 0.5697(4) 0.6991(3) 0.5932(2) 0.0363(11) Uani 1 1 d . . .
O37' O 0.6569(3) 0.7424(2) 0.61349(17) 0.0496(11) Uani 1 1 d . . .
O38' O 0.5469(4) 0.6346(3) 0.5876(2) 0.0668(14) Uani 1 1 d . . .
C39' C 0.7983(3) 0.9379(2) 0.42222(19) 0.0151(10) Uani 1 1 d . . .
C40' C 0.7479(4) 0.8890(2) 0.3600(2) 0.0214(11) Uani 1 1 d . . .
H40D H 0.7124 0.9134 0.3393 0.032 Uiso 1 1 calc R . .
H40F H 0.6964 0.8470 0.3636 0.032 Uiso 1 1 calc R . .
H40E H 0.8031 0.8756 0.3374 0.032 Uiso 1 1 calc R . .
C41' C 0.8443(3) 1.0109(2) 0.4303(2) 0.0163(10) Uani 1 1 d . . .
C42' C 0.8429(3) 1.0386(2) 0.3762(2) 0.0200(11) Uani 1 1 d . . .
H42D H 0.9048 1.0801 0.3821 0.024 Uiso 1 1 calc R . .
H42C H 0.8488 1.0022 0.3405 0.024 Uiso 1 1 calc R . .
N43' N 0.7444(3) 1.05780(19) 0.36635(17) 0.0200(9) Uani 1 1 d . . .
H43' H 0.7038 1.0636 0.3945 0.024 Uiso 1 1 calc R . .
C44' C 0.7184(4) 1.0663(2) 0.3130(2) 0.0201(11) Uani 1 1 d . . .
O45' O 0.7731(3) 1.05742(17) 0.27090(15) 0.0289(8) Uani 1 1 d . . .
C46' C 0.6170(4) 1.0884(2) 0.3053(2) 0.0222(11) Uani 1 1 d . . .
C47' C 0.5266(4) 1.0675(2) 0.3332(2) 0.0224(11) Uani 1 1 d . . .
H47' H 0.5275 1.0401 0.3594 0.027 Uiso 1 1 calc R . .
C48' C 0.4352(4) 1.0871(3) 0.3224(2) 0.0298(12) Uani 1 1 d . . .
H48' H 0.3755 1.0734 0.3419 0.036 Uiso 1 1 calc R . .
C49' C 0.4317(4) 1.1268(3) 0.2831(2) 0.0373(14) Uani 1 1 d . . .
H49' H 0.3696 1.1393 0.2758 0.045 Uiso 1 1 calc R . .
C50' C 0.5204(4) 1.1479(3) 0.2545(2) 0.0340(13) Uani 1 1 d . . .
H50' H 0.5187 1.1743 0.2275 0.041 Uiso 1 1 calc R . .
C51' C 0.6115(4) 1.1292(3) 0.2667(2) 0.0264(12) Uani 1 1 d . . .
N52' N 0.7077(4) 1.1584(3) 0.2397(2) 0.0380(12) Uani 1 1 d . . .
O53' O 0.7012(3) 1.1433(2) 0.18484(19) 0.0497(11) Uani 1 1 d . . .
O54' O 0.7867(3) 1.1992(2) 0.27463(19) 0.0417(10) Uani 1 1 d . . .
C55' C 0.9305(4) 1.1372(2) 0.4969(2) 0.0256(12) Uani 1 1 d . . .
H55E H 1.0073 1.1511 0.4969 0.038 Uiso 1 1 calc R . .
H55F H 0.9132 1.1621 0.5350 0.038 Uiso 1 1 calc R . .
H55D H 0.8970 1.1490 0.4649 0.038 Uiso 1 1 calc R . .
C56' C 0.8896(3) 1.0578(2) 0.4876(2) 0.0174(11) Uani 1 1 d . . .
N57' N 0.4203(3) 0.46764(19) 0.65161(16) 0.0206(9) Uani 1 1 d . . .
C58' C 0.3705(4) 0.3943(2) 0.6580(2) 0.0253(12) Uani 1 1 d . . .
H58A H 0.3293 0.3641 0.6196 0.030 Uiso 1 1 calc R . .
H58B H 0.4285 0.3748 0.6655 0.030 Uiso 1 1 calc R . .
C59' C 0.2980(4) 0.3884(3) 0.7064(2) 0.0273(12) Uani 1 1 d . . .
H59A H 0.2495 0.4171 0.7056 0.033 Uiso 1 1 calc R . .
H59B H 0.3414 0.4069 0.7457 0.033 Uiso 1 1 calc R . .
C60' C 0.2331(4) 0.3120(3) 0.6974(2) 0.0297(12) Uani 1 1 d . . .
H60B H 0.2070 0.3079 0.7352 0.036 Uiso 1 1 calc R . .
H60A H 0.2805 0.2820 0.6878 0.036 Uiso 1 1 calc R . .
C61' C 0.1379(4) 0.2837(3) 0.6484(3) 0.0409(14) Uani 1 1 d . . .
H61B H 0.0897 0.3124 0.6577 0.061 Uiso 1 1 calc R . .
H61A H 0.1007 0.2352 0.6462 0.061 Uiso 1 1 calc R . .
H61C H 0.1629 0.2853 0.6104 0.061 Uiso 1 1 calc R . .
C62' C 0.3321(4) 0.5001(3) 0.6369(2) 0.0352(13) Uani 1 1 d . . .
H62A H 0.2935 0.5085 0.6717 0.042 Uiso 1 1 calc R . .
H62B H 0.3672 0.5463 0.6316 0.042 Uiso 1 1 calc R . .
C63' C 0.2517(5) 0.4584(3) 0.5830(3) 0.0455(15) Uani 1 1 d . . .
H63A H 0.2215 0.4101 0.5848 0.055 Uiso 1 1 calc R . .
H63B H 0.2867 0.4563 0.5467 0.055 Uiso 1 1 calc R . .
C64' C 0.1613(5) 0.4933(3) 0.5805(3) 0.061(2) Uani 1 1 d . . .
H64A H 0.1221 0.4749 0.5401 0.074 Uiso 1 1 calc R . .
H64B H 0.1928 0.5444 0.5887 0.074 Uiso 1 1 calc R . .
C65' C 0.0810(5) 0.4791(4) 0.6268(4) 0.075(2) Uani 1 1 d . . .
H65A H 0.0487 0.4286 0.6185 0.113 Uiso 1 1 calc R . .
H65B H 0.0257 0.5016 0.6235 0.113 Uiso 1 1 calc R . .
H65C H 0.1191 0.4983 0.6670 0.113 Uiso 1 1 calc R . .
C66' C 0.4881(4) 0.4611(3) 0.6002(2) 0.0330(13) Uani 1 1 d . . .
H66B H 0.4446 0.4243 0.5652 0.040 Uiso 1 1 calc R . .
H66A H 0.5057 0.5058 0.5901 0.040 Uiso 1 1 calc R . .
C67' C 0.5916(4) 0.4438(3) 0.6114(2) 0.0403(14) Uani 1 1 d . . .
H67B H 0.6359 0.4796 0.6466 0.048 Uiso 1 1 calc R . .
H67A H 0.5754 0.3979 0.6194 0.048 Uiso 1 1 calc R . .
C68' C 0.6530(5) 0.4414(3) 0.5576(3) 0.0547(18) Uani 1 1 d . . .
H68B H 0.6087 0.4048 0.5227 0.066 Uiso 1 1 calc R . .
H68A H 0.6666 0.4868 0.5490 0.066 Uiso 1 1 calc R . .
C69' C 0.7578(5) 0.4263(4) 0.5666(4) 0.081(2) Uani 1 1 d . . .
H69B H 0.8019 0.4619 0.6014 0.121 Uiso 1 1 calc R . .
H69A H 0.7943 0.4273 0.5316 0.121 Uiso 1 1 calc R . .
H69C H 0.7448 0.3800 0.5726 0.121 Uiso 1 1 calc R . .
C70' C 0.4859(4) 0.5161(3) 0.7106(2) 0.0286(12) Uani 1 1 d . . .
H70B H 0.4379 0.5191 0.7415 0.034 Uiso 1 1 calc R . .
H70A H 0.5381 0.4940 0.7218 0.034 Uiso 1 1 calc R . .
C71' C 0.5450(5) 0.5902(3) 0.7112(3) 0.0521(17) Uani 1 1 d . . .
H71B H 0.4933 0.6162 0.7083 0.063 Uiso 1 1 calc R . .
H71A H 0.5836 0.5883 0.6762 0.063 Uiso 1 1 calc R . .
C72' C 0.6246(6) 0.6302(3) 0.7682(3) 0.0562(19) Uani 1 1 d . . .
H72A H 0.5860 0.6356 0.8032 0.067 Uiso 1 1 calc R . .
H72B H 0.6739 0.6031 0.7727 0.067 Uiso 1 1 calc R . .
C73' C 0.6880(7) 0.7033(4) 0.7646(4) 0.088(3) Uani 1 1 d . . .
H73A H 0.7180 0.6983 0.7271 0.132 Uiso 1 1 calc R . .
H73B H 0.7452 0.7251 0.7977 0.132 Uiso 1 1 calc R . .
H73C H 0.6409 0.7328 0.7669 0.132 Uiso 1 1 calc R . .
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
H3A O3 H3B 109(6) . . ?
H4A O4 H4B 104(6) . . ?
H5A O5 H5B 98(5) . . ?
H6A O6 H6B 107(6) . . ?
H7A O7 H7B 102(6) . . ?
H8A O8 H8B 97(5) . . ?
O9 N10 O11 124.9(4) . . ?
O9 N10 C12 117.7(4) . . ?
O11 N10 C12 117.2(5) . . ?
C13 C12 C17 122.7(4) . . ?
C13 C12 N10 117.4(4) . . ?
C17 C12 N10 119.9(4) . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 121.0(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 116.7(4) . . ?
C16 C17 C18 123.6(4) . . ?
C12 C17 C18 119.5(4) . . ?
O19 C18 N20 122.1(4) . . ?
O19 C18 C17 119.4(4) . . ?
N20 C18 C17 118.5(4) . . ?
C18 N20 C21 119.1(4) . . ?
C18 N20 H20 120.4 . . ?
C21 N20 H20 120.4 . . ?
N20 C21 C22 111.7(3) . . ?
N20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
H21B C21 H21A 107.9 . . ?
C55 C22 C23 120.6(4) . . ?
C55 C22 C21 120.6(4) . . ?
C23 C22 C21 118.7(4) . . ?
C25 C23 C22 119.5(4) . . ?
C25 C23 C24 121.4(4) . . ?
C22 C23 C24 119.0(4) . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
C23 C25 C39 120.0(4) . . ?
C23 C25 C26 121.2(4) . . ?
C39 C25 C26 118.8(4) . . ?
N27 C26 C25 110.5(3) . . ?
N27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
N27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 N27 C26 120.5(4) . . ?
C28 N27 H27 119.8 . . ?
C26 N27 H27 119.8 . . ?
O29 C28 N27 123.9(4) . . ?
O29 C28 C30 120.6(4) . . ?
N27 C28 C30 115.5(4) . . ?
C35 C30 C31 116.7(4) . . ?
C35 C30 C28 121.4(4) . . ?
C31 C30 C28 121.7(4) . . ?
C32 C31 C30 119.9(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 121.6(6) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 117.7(5) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C30 123.9(5) . . ?
C34 C35 N36 117.8(5) . . ?
C30 C35 N36 118.1(4) . . ?
O38 N36 O37 123.9(6) . . ?
O38 N36 C35 118.1(6) . . ?
O37 N36 C35 118.0(5) . . ?
C41 C39 C25 119.7(4) . . ?
C41 C39 C40 120.0(4) . . ?
C25 C39 C40 120.3(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C55 C41 C39 120.7(4) . . ?
C55 C41 C42 119.5(4) . . ?
C39 C41 C42 119.8(4) . . ?
N43 C42 C41 112.2(3) . . ?
N43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
N43 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 N43 C42 120.9(4) . . ?
C44 N43 H43 119.6 . . ?
C42 N43 H43 119.6 . . ?
O45 C44 N43 123.4(4) . . ?
O45 C44 C46 119.7(4) . . ?
N43 C44 C46 116.8(4) . . ?
C51 C46 C47 117.1(4) . . ?
C51 C46 C44 121.7(4) . . ?
C47 C46 C44 120.9(4) . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 120.4(5) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.4(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 118.1(5) . . ?
C51 C50 H50 121.0 . . ?
C49 C50 H50 121.0 . . ?
C50 C51 C46 123.3(4) . . ?
C50 C51 N52 116.9(4) . . ?
C46 C51 N52 119.6(4) . . ?
O54 N52 O53 123.6(4) . . ?
O54 N52 C51 119.0(4) . . ?
O53 N52 C51 117.3(4) . . ?
C22 C55 C41 119.4(4) . . ?
C22 C55 C56 120.3(4) . . ?
C41 C55 C56 120.2(4) . . ?
C55 C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C70B N57 C62 141.7(7) . . ?
C70B N57 C58B 114.0(7) . . ?
C62 N57 C58B 100.0(6) . . ?
C70B N57 C66 93.7(7) . . ?
C62 N57 C66 111.6(5) . . ?
C58B N57 C66 76.4(5) . . ?
C70B N57 C58 85.8(6) . . ?
C62 N57 C58 112.2(5) . . ?
C58B N57 C58 40.1(5) . . ?
C66 N57 C58 106.3(5) . . ?
C70B N57 C70 33.1(5) . . ?
C62 N57 C70 108.8(5) . . ?
C58B N57 C70 143.7(6) . . ?
C66 N57 C70 111.3(5) . . ?
C58 N57 C70 106.6(5) . . ?
C70B N57 C66B 114.4(8) . . ?
C62 N57 C66B 69.1(6) . . ?
C58B N57 C66B 106.3(7) . . ?
C66 N57 C66B 48.7(6) . . ?
C58 N57 C66B 146.2(7) . . ?
C70 N57 C66B 104.4(6) . . ?
C70B N57 C62B 106.1(8) . . ?
C62 N57 C62B 42.8(6) . . ?
C58B N57 C62B 109.7(7) . . ?
C66 N57 C62B 153.7(7) . . ?
C58 N57 C62B 92.6(6) . . ?
C70 N57 C62B 79.5(6) . . ?
C66B N57 C62B 106.1(8) . . ?
C58B C58 C59B 94.3(10) . . ?
C58B C58 C59 50.0(7) . . ?
C59B C58 C59 49.1(8) . . ?
C58B C58 N57 68.8(7) . . ?
C59B C58 N57 162.2(10) . . ?
C59 C58 N57 113.2(6) . . ?
C58 C58B C59 86.8(9) . . ?
C58 C58B N57 71.1(7) . . ?
C59 C58B N57 144.2(10) . . ?
C58 C58B C59B 43.1(7) . . ?
C59 C58B C59B 48.0(7) . . ?
N57 C58B C59B 114.1(8) . . ?
C58 C58B C66 110.5(9) . . ?
C59 C58B C66 161.6(10) . . ?
N57 C58B C66 52.1(4) . . ?
C59B C58B C66 144.7(9) . . ?
C59B C59 C58B 83.2(9) . . ?
C59B C59 C60B 69.3(8) . . ?
C58B C59 C60B 141.8(10) . . ?
C59B C59 C58 43.8(6) . . ?
C58B C59 C58 43.2(6) . . ?
C60B C59 C58 112.9(7) . . ?
C59B C59 C60 67.3(8) . . ?
C58B C59 C60 150.3(10) . . ?
C60B C59 C60 27.4(5) . . ?
C58 C59 C60 108.0(7) . . ?
C59B C59 C61B 101.9(9) . . ?
C58B C59 C61B 169.9(10) . . ?
C60B C59 C61B 48.0(6) . . ?
C58 C59 C61B 137.6(8) . . ?
C60 C59 C61B 35.2(7) . . ?
C58 C59B C59 87.1(10) . . ?
C58 C59B C60B 152.3(12) . . ?
C59 C59B C60B 65.9(8) . . ?
C58 C59B C60 147.1(13) . . ?
C59 C59B C60 69.0(8) . . ?
C60B C59B C60 27.3(5) . . ?
C58 C59B C58B 42.5(7) . . ?
C59 C59B C58B 48.9(7) . . ?
C60B C59B C58B 110.1(9) . . ?
C60 C59B C58B 117.8(10) . . ?
C60B C60 C61B 103.0(17) . . ?
C60B C60 C61 91.2(14) . . ?
C61B C60 C61 23.1(10) . . ?
C60B C60 C59B 75.8(13) . . ?
C61B C60 C59B 136.9(14) . . ?
C61 C60 C59B 152.6(10) . . ?
C60B C60 C59 71.4(12) . . ?
C61B C60 C59 94.2(13) . . ?
C61 C60 C59 109.4(9) . . ?
C59B C60 C59 43.8(6) . . ?
C60 C60B C59 81.2(12) . . ?
C60 C60B C61B 49.0(13) . . ?
C59 C60B C61B 84.3(10) . . ?
C60 C60B C59B 76.9(13) . . ?
C59 C60B C59B 44.8(6) . . ?
C61B C60B C59B 112.1(11) . . ?
C60 C60B C61 63.5(12) . . ?
C59 C60B C61 103.6(7) . . ?
C61B C60B C61 22.0(8) . . ?
C59B C60B C61 133.9(9) . . ?
C61B C61 C60 45.6(17) . . ?
C61B C61 C60B 61.8(17) . . ?
C60 C61 C60B 25.3(5) . . ?
C61 C61B C60 111(2) . . ?
C61 C61B C60B 96(2) . . ?
C60 C61B C60B 28.0(7) . . ?
C61 C61B C59 136(2) . . ?
C60 C61B C59 50.6(9) . . ?
C60B C61B C59 47.7(7) . . ?
C62B C62 C63B 77.8(10) . . ?
C62B C62 N57 72.1(8) . . ?
C63B C62 N57 139.7(11) . . ?
C62B C62 C63 45.5(8) . . ?
C63B C62 C63 32.2(8) . . ?
N57 C62 C63 112.9(7) . . ?
C62B C62 C66B 121.0(10) . . ?
C63B C62 C66B 160.8(12) . . ?
N57 C62 C66B 57.4(5) . . ?
C63 C62 C66B 166.2(9) . . ?
C63 C62B C62 88.2(12) . . ?
C63 C62B C63B 31.6(8) . . ?
C62 C62B C63B 56.6(9) . . ?
C63 C62B N57 142.3(13) . . ?
C62 C62B N57 65.1(8) . . ?
C63B C62B N57 116.2(11) . . ?
C63 C62B C70 167.5(13) . . ?
C62 C62B C70 101.8(10) . . ?
C63B C62B C70 157.3(12) . . ?
N57 C62B C70 50.2(5) . . ?
C63B C63 C62B 103.8(16) . . ?
C63B C63 C64B 79.5(14) . . ?
C62B C63 C64B 162.2(14) . . ?
C63B C63 C62 57.6(13) . . ?
C62B C63 C62 46.3(8) . . ?
C64B C63 C62 133.9(10) . . ?
C63B C63 C64 63.0(14) . . ?
C62B C63 C64 136.2(13) . . ?
C64B C63 C64 30.3(6) . . ?
C62 C63 C64 107.0(9) . . ?
C63 C63B C62 90.2(15) . . ?
C63 C63B C64 85.6(16) . . ?
C62 C63B C64 135.3(16) . . ?
C63 C63B C64B 67.7(15) . . ?
C62 C63B C64B 152.1(16) . . ?
C64 C63B C64B 31.6(7) . . ?
C63 C63B C62B 44.6(11) . . ?
C62 C63B C62B 45.6(8) . . ?
C64 C63B C62B 116.2(14) . . ?
C64B C63B C62B 110.4(14) . . ?
C64B C64 C63B 80.4(15) . . ?
C64B C64 C65 47.4(14) . . ?
C63B C64 C65 127.2(14) . . ?
C64B C64 C63 63.2(14) . . ?
C63B C64 C63 31.4(7) . . ?
C65 C64 C63 108.4(11) . . ?
C64 C64B C65 102.4(18) . . ?
C64 C64B C63 86.5(15) . . ?
C65 C64B C63 159.1(17) . . ?
C64 C64B C63B 68.0(15) . . ?
C65 C64B C63B 167.3(17) . . ?
C63 C64B C63B 32.8(7) . . ?
C64 C64B C65B 177(2) . . ?
C65 C64B C65B 75.1(13) . . ?
C63 C64B C65B 96.6(12) . . ?
C63B C64B C65B 114.1(14) . . ?
C64B C65 C64 30.2(8) . . ?
C64B C65 C65B 62.4(11) . . ?
C64 C65 C65B 92.5(12) . . ?
C64B C65B C65 42.5(8) . . ?
C67B C66 C66B 74.8(9) . . ?
C67B C66 C67 23.7(9) . . ?
C66B C66 C67 53.9(7) . . ?
C67B C66 N57 135.6(10) . . ?
C66B C66 N57 66.4(6) . . ?
C67 C66 N57 111.8(6) . . ?
C67B C66 C58B 162.1(11) . . ?
C66B C66 C58B 100.2(8) . . ?
C67 C66 C58B 153.7(8) . . ?
N57 C66 C58B 51.5(4) . . ?
C66 C66B C67 73.2(9) . . ?
C66 C66B C67B 51.3(8) . . ?
C67 C66B C67B 24.5(8) . . ?
C66 C66B N57 64.9(7) . . ?
C67 C66B N57 126.1(11) . . ?
C67B C66B N57 113.0(10) . . ?
C66 C66B C62 111.9(9) . . ?
C67 C66B C62 170.6(13) . . ?
C67B C66B C62 162.8(12) . . ?
N57 C66B C62 53.5(5) . . ?
C67B C67 C66B 98(2) . . ?
C67B C67 C68B 88.5(19) . . ?
C66B C67 C68B 137.4(13) . . ?
C67B C67 C66 50.9(16) . . ?
C66B C67 C66 52.9(7) . . ?
C68B C67 C66 136.4(11) . . ?
C67B C67 C68 55.5(17) . . ?
C66B C67 C68 147.2(12) . . ?
C68B C67 C68 38.0(7) . . ?
C66 C67 C68 106.4(9) . . ?
C67 C67B C66 105(2) . . ?
C67 C67B C68 101(2) . . ?
C66 C67B C68 153.4(18) . . ?
C67 C67B C66B 57.0(17) . . ?
C66 C67B C66B 53.9(8) . . ?
C68 C67B C66B 150.3(15) . . ?
C67 C67B C68B 66.8(18) . . ?
C66 C67B C68B 162.0(16) . . ?
C68 C67B C68B 39.7(8) . . ?
C66B C67B C68B 110.9(13) . . ?
C68B C68 C67B 81.1(12) . . ?
C68B C68 C69B 74.9(12) . . ?
C67B C68 C69B 153.7(14) . . ?
C68B C68 C69 114(2) . . ?
C67B C68 C69 112.9(18) . . ?
C69B C68 C69 68.8(15) . . ?
C68B C68 C67 61.2(11) . . ?
C67B C68 C67 23.3(8) . . ?
C69B C68 C67 130.4(11) . . ?
C69 C68 C67 108.0(16) . . ?
C68 C68B C67 80.7(12) . . ?
C68 C68B C69B 64.8(12) . . ?
C67 C68B C69B 138.4(15) . . ?
C68 C68B C67B 59.3(11) . . ?
C67 C68B C67B 24.7(8) . . ?
C69B C68B C67B 123.1(14) . . ?
C68 C69 C69B 53.8(11) . . ?
C68 C69B C68B 40.3(8) . . ?
C68 C69B C69 57.4(10) . . ?
C68B C69B C69 83.8(14) . . ?
C70B C70 C71B 92.2(13) . . ?
C70B C70 C71 50.8(9) . . ?
C71B C70 C71 50.4(8) . . ?
C70B C70 N57 67.6(9) . . ?
C71B C70 N57 131.7(10) . . ?
C71 C70 N57 117.1(6) . . ?
C70B C70 C62B 109.0(11) . . ?
C71B C70 C62B 153.6(11) . . ?
C71 C70 C62B 155.9(7) . . ?
N57 C70 C62B 50.3(5) . . ?
C70 C70B C71 94.3(12) . . ?
C70 C70B N57 79.2(10) . . ?
C71 C70B N57 164.7(12) . . ?
C70 C70B C71B 53.3(11) . . ?
C71 C70B C71B 50.3(8) . . ?
N57 C70B C71B 116.3(10) . . ?
C70B C71 C71B 80.5(10) . . ?
C70B C71 C70 34.9(7) . . ?
C71B C71 C70 52.5(9) . . ?
C70B C71 C72 146.0(13) . . ?
C71B C71 C72 85.2(16) . . ?
C70 C71 C72 114.4(11) . . ?
C70B C71 C72B 141.4(10) . . ?
C71B C71 C72B 68.2(8) . . ?
C70 C71 C72B 106.6(6) . . ?
C72 C71 C72B 18.7(14) . . ?
C71 C71B C70 77.2(10) . . ?
C71 C71B C70B 49.2(8) . . ?
C70 C71B C70B 34.5(7) . . ?
C71 C71B C72B 66.5(9) . . ?
C70 C71B C72B 122.2(13) . . ?
C70B C71B C72B 112.2(11) . . ?
C71 C71B C72 55.1(11) . . ?
C70 C71B C72 110.1(15) . . ?
C70B C71B C72 99.1(13) . . ?
C72B C71B C72 13.3(11) . . ?
C73 C72 C71 118.6(16) . . ?
C73 C72 C73B 62.8(13) . . ?
C71 C72 C73B 118(2) . . ?
C73 C72 C71B 96.5(16) . . ?
C71 C72 C71B 39.7(8) . . ?
C73B C72 C71B 78.9(18) . . ?
C73B C72B C71 146.8(13) . . ?
C73B C72B C73 69.9(11) . . ?
C71 C72B C73 112.6(7) . . ?
C73B C72B C71B 101.5(13) . . ?
C71 C72B C71B 45.3(7) . . ?
C73 C72B C71B 106.5(9) . . ?
C72 C73 C72B 18.7(15) . . ?
C72 C73 C73B 68.1(16) . . ?
C72B C73 C73B 51.9(7) . . ?
C72B C73B C73 58.2(9) . . ?
C72B C73B C72 12.6(9) . . ?
C73 C73B C72 49.1(9) . . ?
C75 O74 C79 109.6(5) . . ?
O74 C75 C76 111.3(5) . . ?
O74 C75 H75B 109.4 . . ?
C76 C75 H75B 109.4 . . ?
O74 C75 H75A 109.4 . . ?
C76 C75 H75A 109.4 . . ?
H75B C75 H75A 108.0 . . ?
O77 C76 C75 110.5(5) . . ?
O77 C76 H76A 109.6 . . ?
C75 C76 H76A 109.6 . . ?
O77 C76 H76B 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C78 O77 C76 109.3(5) . . ?
O77 C78 C79 111.2(5) . . ?
O77 C78 H78B 109.4 . . ?
C79 C78 H78B 109.4 . . ?
O77 C78 H78A 109.4 . . ?
C79 C78 H78A 109.4 . . ?
H78B C78 H78A 108.0 . . ?
O74 C79 C78 110.5(5) . . ?
O74 C79 H79A 109.6 . . ?
C78 C79 H79A 109.6 . . ?
O74 C79 H79B 109.6 . . ?
C78 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C81 O80 C85 110.1(6) . . ?
O80 C81 C82 112.3(6) . . ?
O80 C81 H81B 109.1 . . ?
C82 C81 H81B 109.1 . . ?
O80 C81 H81A 109.1 . . ?
C82 C81 H81A 109.1 . . ?
H81B C81 H81A 107.9 . . ?
O83 C82 C81 110.8(6) . . ?
O83 C82 H82A 109.5 . . ?
C81 C82 H82A 109.5 . . ?
O83 C82 H82B 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C84 O83 C82 110.1(5) . . ?
O83 C84 C85 110.6(6) . . ?
O83 C84 H84B 109.5 . . ?
C85 C84 H84B 109.5 . . ?
O83 C84 H84A 109.5 . . ?
C85 C84 H84A 109.5 . . ?
H84B C84 H84A 108.1 . . ?
O80 C85 C84 110.8(6) . . ?
O80 C85 H85A 109.5 . . ?
C84 C85 H85A 109.5 . . ?
O80 C85 H85B 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
O9' N10' O11' 124.1(4) . . ?
O9' N10' C12' 118.4(4) . . ?
O11' N10' C12' 117.5(4) . . ?
C17' C12' C13' 123.7(4) . . ?
C17' C12' N10' 119.9(4) . . ?
C13' C12' N10' 116.4(4) . . ?
C14' C13' C12' 117.6(4) . . ?
C14' C13' H13' 121.2 . . ?
C12' C13' H13' 121.2 . . ?
C15' C14' C13' 120.5(4) . . ?
C15' C14' H14' 119.8 . . ?
C13' C14' H14' 119.8 . . ?
C14' C15' C16' 120.0(4) . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C15' C16' C17' 121.5(4) . . ?
C15' C16' H16' 119.3 . . ?
C17' C16' H16' 119.3 . . ?
C12' C17' C16' 116.7(4) . . ?
C12' C17' C18' 121.6(4) . . ?
C16' C17' C18' 121.4(4) . . ?
O19' C18' N20' 123.8(4) . . ?
O19' C18' C17' 120.1(4) . . ?
N20' C18' C17' 116.1(4) . . ?
C18' N20' C21' 121.3(4) . . ?
C18' N20' H20' 119.3 . . ?
C21' N20' H20' 119.3 . . ?
N20' C21' C22' 112.7(4) . . ?
N20' C21' H21C 109.1 . . ?
C22' C21' H21C 109.1 . . ?
N20' C21' H21D 109.1 . . ?
C22' C21' H21D 109.1 . . ?
H21C C21' H21D 107.8 . . ?
C56' C22' C23' 121.3(4) . . ?
C56' C22' C21' 120.0(4) . . ?
C23' C22' C21' 118.6(4) . . ?
C22' C23' C25' 119.2(4) . . ?
C22' C23' C24' 120.0(4) . . ?
C25' C23' C24' 120.8(4) . . ?
C23' C24' H24E 109.5 . . ?
C23' C24' H24D 109.5 . . ?
H24E C24' H24D 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
C39' C25' C23' 120.3(4) . . ?
C39' C25' C26' 120.8(4) . . ?
C23' C25' C26' 118.9(4) . . ?
N27' C26' C25' 110.8(3) . . ?
N27' C26' H26D 109.5 . . ?
C25' C26' H26D 109.5 . . ?
N27' C26' H26C 109.5 . . ?
C25' C26' H26C 109.5 . . ?
H26D C26' H26C 108.1 . . ?
C28' N27' C26' 119.9(4) . . ?
C28' N27' H27' 120.0 . . ?
C26' N27' H27' 120.0 . . ?
O29' C28' N27' 124.2(4) . . ?
O29' C28' C30' 120.2(4) . . ?
N27' C28' C30' 115.6(4) . . ?
C31' C30' C35' 117.9(4) . . ?
C31' C30' C28' 122.6(4) . . ?
C35' C30' C28' 119.5(4) . . ?
C32' C31' C30' 119.5(5) . . ?
C32' C31' H31' 120.2 . . ?
C30' C31' H31' 120.2 . . ?
C33' C32' C31' 120.5(5) . . ?
C33' C32' H32' 119.7 . . ?
C31' C32' H32' 119.7 . . ?
C32' C33' C34' 121.0(5) . . ?
C32' C33' H33' 119.5 . . ?
C34' C33' H33' 119.5 . . ?
C35' C34' C33' 117.6(5) . . ?
C35' C34' H34' 121.2 . . ?
C33' C34' H34' 121.2 . . ?
C34' C35' C30' 123.5(5) . . ?
C34' C35' N36' 118.2(4) . . ?
C30' C35' N36' 118.2(4) . . ?
O37' N36' O38' 125.6(5) . . ?
O37' N36' C35' 118.9(4) . . ?
O38' N36' C35' 115.6(5) . . ?
C25' C39' C41' 119.2(4) . . ?
C25' C39' C40' 121.3(4) . . ?
C41' C39' C40' 119.4(4) . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
C39' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
H40F C40' H40E 109.5 . . ?
C56' C41' C39' 120.8(4) . . ?
C56' C41' C42' 120.4(4) . . ?
C39' C41' C42' 118.8(4) . . ?
N43' C42' C41' 111.9(3) . . ?
N43' C42' H42D 109.2 . . ?
C41' C42' H42D 109.2 . . ?
N43' C42' H42C 109.2 . . ?
C41' C42' H42C 109.2 . . ?
H42D C42' H42C 107.9 . . ?
C44' N43' C42' 118.9(4) . . ?
C44' N43' H43' 120.5 . . ?
C42' N43' H43' 120.5 . . ?
O45' C44' N43' 122.9(4) . . ?
O45' C44' C46' 119.9(4) . . ?
N43' C44' C46' 117.2(4) . . ?
C47' C46' C51' 117.4(4) . . ?
C47' C46' C44' 123.4(4) . . ?
C51' C46' C44' 119.1(4) . . ?
C48' C47' C46' 120.6(4) . . ?
C48' C47' H47' 119.7 . . ?
C46' C47' H47' 119.7 . . ?
C49' C48' C47' 120.6(5) . . ?
C49' C48' H48' 119.7 . . ?
C47' C48' H48' 119.7 . . ?
C48' C49' C50' 119.9(5) . . ?
C48' C49' H49' 120.0 . . ?
C50' C49' H49' 120.0 . . ?
C51' C50' C49' 118.6(5) . . ?
C51' C50' H50' 120.7 . . ?
C49' C50' H50' 120.7 . . ?
C50' C51' C46' 122.8(4) . . ?
C50' C51' N52' 116.9(4) . . ?
C46' C51' N52' 120.2(4) . . ?
O53' N52' O54' 124.9(5) . . ?
O53' N52' C51' 118.0(5) . . ?
O54' N52' C51' 116.9(5) . . ?
C56' C55' H55E 109.5 . . ?
C56' C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C56' C55' H55D 109.5 . . ?
H55E C55' H55D 109.5 . . ?
H55F C55' H55D 109.5 . . ?
C22' C56' C41' 119.0(4) . . ?
C22' C56' C55' 120.4(4) . . ?
C41' C56' C55' 120.6(4) . . ?
C58' N57' C70' 109.5(3) . . ?
C58' N57' C66' 108.7(3) . . ?
C70' N57' C66' 112.0(4) . . ?
C58' N57' C62' 110.5(4) . . ?
C70' N57' C62' 107.7(4) . . ?
C66' N57' C62' 108.4(4) . . ?
C59' C58' N57' 117.5(4) . . ?
C59' C58' H58A 107.9 . . ?
N57' C58' H58A 107.9 . . ?
C59' C58' H58B 107.9 . . ?
N57' C58' H58B 107.9 . . ?
H58A C58' H58B 107.2 . . ?
C58' C59' C60' 111.2(4) . . ?
C58' C59' H59A 109.4 . . ?
C60' C59' H59A 109.4 . . ?
C58' C59' H59B 109.4 . . ?
C60' C59' H59B 109.4 . . ?
H59A C59' H59B 108.0 . . ?
C59' C60' C61' 115.0(4) . . ?
C59' C60' H60B 108.5 . . ?
C61' C60' H60B 108.5 . . ?
C59' C60' H60A 108.5 . . ?
C61' C60' H60A 108.5 . . ?
H60B C60' H60A 107.5 . . ?
C60' C61' H61B 109.5 . . ?
C60' C61' H61A 109.5 . . ?
H61B C61' H61A 109.5 . . ?
C60' C61' H61C 109.5 . . ?
H61B C61' H61C 109.5 . . ?
H61A C61' H61C 109.5 . . ?
C63' C62' N57' 117.4(4) . . ?
C63' C62' H62A 108.0 . . ?
N57' C62' H62A 108.0 . . ?
C63' C62' H62B 108.0 . . ?
N57' C62' H62B 108.0 . . ?
H62A C62' H62B 107.2 . . ?
C62' C63' C64' 110.2(5) . . ?
C62' C63' H63A 109.6 . . ?
C64' C63' H63A 109.6 . . ?
C62' C63' H63B 109.6 . . ?
C64' C63' H63B 109.6 . . ?
H63A C63' H63B 108.1 . . ?
C63' C64' C65' 112.3(5) . . ?
C63' C64' H64A 109.1 . . ?
C65' C64' H64A 109.1 . . ?
C63' C64' H64B 109.1 . . ?
C65' C64' H64B 109.1 . . ?
H64A C64' H64B 107.9 . . ?
C64' C65' H65A 109.5 . . ?
C64' C65' H65B 109.5 . . ?
H65A C65' H65B 109.5 . . ?
C64' C65' H65C 109.5 . . ?
H65A C65' H65C 109.5 . . ?
H65B C65' H65C 109.5 . . ?
C67' C66' N57' 116.4(4) . . ?
C67' C66' H66B 108.2 . . ?
N57' C66' H66B 108.2 . . ?
C67' C66' H66A 108.2 . . ?
N57' C66' H66A 108.2 . . ?
H66B C66' H66A 107.3 . . ?
C68' C67' C66' 110.9(5) . . ?
C68' C67' H67B 109.5 . . ?
C66' C67' H67B 109.5 . . ?
C68' C67' H67A 109.5 . . ?
C66' C67' H67A 109.5 . . ?
H67B C67' H67A 108.0 . . ?
C69' C68' C67' 113.4(6) . . ?
C69' C68' H68B 108.9 . . ?
C67' C68' H68B 108.9 . . ?
C69' C68' H68A 108.9 . . ?
C67' C68' H68A 108.9 . . ?
H68B C68' H68A 107.7 . . ?
C68' C69' H69B 109.5 . . ?
C68' C69' H69A 109.5 . . ?
H69B C69' H69A 109.5 . . ?
C68' C69' H69C 109.5 . . ?
H69B C69' H69C 109.5 . . ?
H69A C69' H69C 109.5 . . ?
C71' C70' N57' 116.5(4) . . ?
C71' C70' H70B 108.2 . . ?
N57' C70' H70B 108.2 . . ?
C71' C70' H70A 108.2 . . ?
N57' C70' H70A 108.2 . . ?
H70B C70' H70A 107.3 . . ?
C70' C71' C72' 112.4(5) . . ?
C70' C71' H71B 109.1 . . ?
C72' C71' H71B 109.1 . . ?
C70' C71' H71A 109.1 . . ?
C72' C71' H71A 109.1 . . ?
H71B C71' H71A 107.9 . . ?
C73' C72' C71' 110.3(5) . . ?
C73' C72' H72A 109.6 . . ?
C71' C72' H72A 109.6 . . ?
C73' C72' H72B 109.6 . . ?
C71' C72' H72B 109.6 . . ?
H72A C72' H72B 108.1 . . ?
C72' C73' H73A 109.5 . . ?
C72' C73' H73B 109.5 . . ?
H73A C73' H73B 109.5 . . ?
C72' C73' H73C 109.5 . . ?
H73A C73' H73C 109.5 . . ?
H73B C73' H73C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 H3A 0.87(2) . ?
O3 H3B 0.88(2) . ?
O4 H4A 0.88(2) . ?
O4 H4B 0.87(2) . ?
O5 H5A 0.87(7) . ?
O5 H5B 0.79(6) . ?
O6 H6A 0.89(2) . ?
O6 H6B 0.88(2) . ?
O7 H7A 0.80(7) . ?
O7 H7B 0.74(6) . ?
O8 H8A 0.80(5) . ?
O8 H8B 0.88(6) . ?
O9 N10 1.218(6) . ?
N10 O11 1.227(6) . ?
N10 C12 1.471(6) . ?
C12 C13 1.378(7) . ?
C12 C17 1.403(6) . ?
C13 C14 1.372(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.496(6) . ?
C18 O19 1.237(5) . ?
C18 N20 1.328(6) . ?
N20 C21 1.463(6) . ?
N20 H20 0.8600 . ?
C21 C22 1.506(6) . ?
C21 H21B 0.9700 . ?
C21 H21A 0.9700 . ?
C22 C55 1.394(6) . ?
C22 C23 1.405(6) . ?
C23 C25 1.402(6) . ?
C23 C24 1.519(6) . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24A 0.9600 . ?
C25 C39 1.405(6) . ?
C25 C26 1.509(6) . ?
C26 N27 1.457(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N27 C28 1.332(6) . ?
N27 H27 0.8600 . ?
C28 O29 1.233(5) . ?
C28 C30 1.504(6) . ?
C30 C35 1.381(7) . ?
C30 C31 1.392(7) . ?
C31 C32 1.388(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.357(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(7) . ?
C34 H34 0.9300 . ?
C35 N36 1.477(7) . ?
N36 O38 1.204(7) . ?
N36 O37 1.220(6) . ?
C39 C41 1.397(6) . ?
C39 C40 1.514(6) . ?
C40 H40A 0.9600 . ?
C40 H40C 0.9600 . ?
C40 H40B 0.9600 . ?
C41 C55 1.397(6) . ?
C41 C42 1.514(6) . ?
C42 N43 1.468(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
N43 C44 1.320(6) . ?
N43 H43 0.8600 . ?
C44 O45 1.235(5) . ?
C44 C46 1.502(6) . ?
C46 C51 1.389(6) . ?
C46 C47 1.393(6) . ?
C47 C48 1.383(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.389(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(6) . ?
C50 H50 0.9300 . ?
C51 N52 1.473(6) . ?
N52 O54 1.214(5) . ?
N52 O53 1.232(5) . ?
C55 C56 1.524(6) . ?
C56 H56C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
N57 C70B 1.458(12) . ?
N57 C62 1.479(9) . ?
N57 C58B 1.518(10) . ?
N57 C66 1.531(8) . ?
N57 C58 1.541(8) . ?
N57 C70 1.549(8) . ?
N57 C66B 1.549(12) . ?
N57 C62B 1.552(13) . ?
C58 C58B 1.048(12) . ?
C58 C59B 1.060(12) . ?
C58 C59 1.529(11) . ?
C58B C59 1.173(12) . ?
C58B C59B 1.546(13) . ?
C58B C66 1.886(13) . ?
C59 C59B 1.156(14) . ?
C59 C60B 1.497(12) . ?
C59 C60 1.561(12) . ?
C59 C61B 2.02(2) . ?
C59B C60B 1.535(12) . ?
C59B C60 1.543(16) . ?
C60 C60B 0.726(13) . ?
C60 C61B 1.165(18) . ?
C60 C61 1.520(13) . ?
C60B C61B 1.505(15) . ?
C60B C61 1.697(14) . ?
C61 C61B 0.640(19) . ?
C62 C62B 1.108(15) . ?
C62 C63B 1.294(17) . ?
C62 C63 1.533(12) . ?
C62 C66B 1.719(15) . ?
C62B C63 1.095(14) . ?
C62B C63B 1.515(16) . ?
C62B C70 1.983(15) . ?
C63 C63B 0.817(17) . ?
C63 C64B 1.398(17) . ?
C63 C64 1.563(13) . ?
C63B C64 1.40(2) . ?
C63B C64B 1.485(16) . ?
C64 C64B 0.790(15) . ?
C64 C65 1.536(15) . ?
C64B C65 1.158(19) . ?
C64B C65B 1.520(16) . ?
C65 C65B 1.66(2) . ?
C66 C67B 1.227(16) . ?
C66 C66B 1.270(15) . ?
C66 C67 1.524(12) . ?
C66B C67 1.286(16) . ?
C66B C67B 1.516(16) . ?
C67 C67B 0.636(19) . ?
C67 C68B 1.400(18) . ?
C67 C68 1.576(13) . ?
C67B C68 1.324(18) . ?
C67B C68B 1.522(16) . ?
C68 C68B 0.983(17) . ?
C68 C69B 1.376(17) . ?
C68 C69 1.437(18) . ?
C68B C69B 1.468(15) . ?
C69 C69B 1.59(3) . ?
C70 C70B 0.862(13) . ?
C70 C71B 1.222(17) . ?
C70 C71 1.502(10) . ?
C70B C71 1.168(13) . ?
C70B C71B 1.522(16) . ?
C71 C71B 1.187(17) . ?
C71 C72 1.524(18) . ?
C71 C72B 1.532(11) . ?
C71B C72B 1.550(15) . ?
C71B C72 1.85(3) . ?
C72 C73 1.451(18) . ?
C72 C73B 1.78(4) . ?
C72B C73B 1.430(16) . ?
C72B C73 1.543(12) . ?
C73 C73B 1.71(2) . ?
O74 C75 1.427(7) . ?
O74 C79 1.433(8) . ?
C75 C76 1.504(8) . ?
C75 H75B 0.9700 . ?
C75 H75A 0.9700 . ?
C76 O77 1.430(7) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
O77 C78 1.429(7) . ?
C78 C79 1.489(8) . ?
C78 H78B 0.9700 . ?
C78 H78A 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
O80 C81 1.397(8) . ?
O80 C85 1.425(8) . ?
C81 C82 1.483(10) . ?
C81 H81B 0.9700 . ?
C81 H81A 0.9700 . ?
C82 O83 1.435(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
O83 C84 1.412(7) . ?
C84 C85 1.481(9) . ?
C84 H84B 0.9700 . ?
C84 H84A 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
O9' N10' 1.219(5) . ?
N10' O11' 1.231(5) . ?
N10' C12' 1.475(6) . ?
C12' C17' 1.384(6) . ?
C12' C13' 1.391(6) . ?
C13' C14' 1.390(7) . ?
C13' H13' 0.9300 . ?
C14' C15' 1.381(7) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.387(6) . ?
C15' H15' 0.9300 . ?
C16' C17' 1.390(6) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.505(6) . ?
C18' O19' 1.229(5) . ?
C18' N20' 1.326(6) . ?
N20' C21' 1.467(5) . ?
N20' H20' 0.8600 . ?
C21' C22' 1.506(6) . ?
C21' H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C22' C56' 1.388(6) . ?
C22' C23' 1.393(6) . ?
C23' C25' 1.406(6) . ?
C23' C24' 1.516(6) . ?
C24' H24E 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24F 0.9600 . ?
C25' C39' 1.397(6) . ?
C25' C26' 1.508(6) . ?
C26' N27' 1.459(5) . ?
C26' H26D 0.9700 . ?
C26' H26C 0.9700 . ?
N27' C28' 1.323(6) . ?
N27' H27' 0.8600 . ?
C28' O29' 1.234(5) . ?
C28' C30' 1.501(6) . ?
C30' C31' 1.391(7) . ?
C30' C35' 1.397(6) . ?
C31' C32' 1.388(7) . ?
C31' H31' 0.9300 . ?
C32' C33' 1.383(8) . ?
C32' H32' 0.9300 . ?
C33' C34' 1.386(8) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.362(7) . ?
C34' H34' 0.9300 . ?
C35' N36' 1.485(7) . ?
N36' O37' 1.213(6) . ?
N36' O38' 1.234(6) . ?
C39' C41' 1.401(6) . ?
C39' C40' 1.513(6) . ?
C40' H40D 0.9600 . ?
C40' H40F 0.9600 . ?
C40' H40E 0.9600 . ?
C41' C56' 1.401(6) . ?
C41' C42' 1.507(6) . ?
C42' N43' 1.460(5) . ?
C42' H42D 0.9700 . ?
C42' H42C 0.9700 . ?
N43' C44' 1.334(6) . ?
N43' H43' 0.8600 . ?
C44' O45' 1.235(5) . ?
C44' C46' 1.520(6) . ?
C46' C47' 1.385(6) . ?
C46' C51' 1.386(6) . ?
C47' C48' 1.383(7) . ?
C47' H47' 0.9300 . ?
C48' C49' 1.377(7) . ?
C48' H48' 0.9300 . ?
C49' C50' 1.381(7) . ?
C49' H49' 0.9300 . ?
C50' C51' 1.377(7) . ?
C50' H50' 0.9300 . ?
C51' N52' 1.476(6) . ?
N52' O53' 1.218(6) . ?
N52' O54' 1.224(6) . ?
C55' C56' 1.510(6) . ?
C55' H55E 0.9600 . ?
C55' H55F 0.9600 . ?
C55' H55D 0.9600 . ?
N57' C58' 1.509(6) . ?
N57' C70' 1.510(6) . ?
N57' C66' 1.511(6) . ?
N57' C62' 1.536(6) . ?
C58' C59' 1.504(6) . ?
C58' H58A 0.9700 . ?
C58' H58B 0.9700 . ?
C59' C60' 1.509(6) . ?
C59' H59A 0.9700 . ?
C59' H59B 0.9700 . ?
C60' C61' 1.510(7) . ?
C60' H60B 0.9700 . ?
C60' H60A 0.9700 . ?
C61' H61B 0.9600 . ?
C61' H61A 0.9600 . ?
C61' H61C 0.9600 . ?
C62' C63' 1.483(7) . ?
C62' H62A 0.9700 . ?
C62' H62B 0.9700 . ?
C63' C64' 1.534(8) . ?
C63' H63A 0.9700 . ?
C63' H63B 0.9700 . ?
C64' C65' 1.558(10) . ?
C64' H64A 0.9700 . ?
C64' H64B 0.9700 . ?
C65' H65A 0.9600 . ?
C65' H65B 0.9600 . ?
C65' H65C 0.9600 . ?
C66' C67' 1.507(7) . ?
C66' H66B 0.9700 . ?
C66' H66A 0.9700 . ?
C67' C68' 1.506(7) . ?
C67' H67B 0.9700 . ?
C67' H67A 0.9700 . ?
C68' C69' 1.491(9) . ?
C68' H68B 0.9700 . ?
C68' H68A 0.9700 . ?
C69' H69B 0.9600 . ?
C69' H69A 0.9600 . ?
C69' H69C 0.9600 . ?
C70' C71' 1.492(7) . ?
C70' H70B 0.9700 . ?
C70' H70A 0.9700 . ?
C71' C72' 1.522(8) . ?
C71' H71B 0.9700 . ?
C71' H71A 0.9700 . ?
C72' C73' 1.520(9) . ?
C72' H72A 0.9700 . ?
C72' H72B 0.9700 . ?
C73' H73A 0.9600 . ?
C73' H73B 0.9600 . ?
C73' H73C 0.9600 . ?
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
O3 H3B F1 0.88(2) 1.78(2) 2.655(4) 171(8) 1
O4 H4A F1 0.88(2) 1.79(2) 2.673(4) 179(6) 1_455
O4 H4B F1 0.87(2) 2.09(3) 2.912(4) 157(6) 2_665
O5 H5A O8 0.87(7) 1.95(7) 2.808(5) 172(6) 1
O5 H5B F2 0.79(6) 1.90(6) 2.675(5) 169(5) 1
O6 H6A F2 0.89(2) 2.10(3) 2.941(4) 158(5) 2_656
O6 H6B F2 0.88(2) 1.82(2) 2.694(4) 172(7) 1
O7 H7A O3 0.80(7) 2.01(7) 2.809(5) 177(6) 2_766
O7 H7B F1 0.74(6) 1.97(6) 2.690(5) 166(6) 1_556
O8 H8A F2 0.80(5) 1.88(5) 2.669(5) 168(5) 2_656
N20 H20 F1 0.86 1.95 2.763(4) 157.6 1_556
N27 H27 O4 0.86 1.96 2.807(5) 168.6 2_666
N43 H43 O7 0.86 2.03 2.884(5) 170.5 1
N20' H20' O5 0.86 2.05 2.905(5) 170.9 1_565
N27' H27' O6 0.86 2.01 2.845(5) 165.0 2_666
N43' H43' F2 0.86 1.96 2.773(4) 157.7 1_565
