#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/33/1503384.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_1503384
loop_
_publ_author_name
'Arunachalam, M.'
'Ghosh, Pradyut'
_publ_section_title
;
 Bistripodand amide host for compartmental recognition of multiple
 oxyanions.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              328
_journal_page_last               331
_journal_paper_doi               10.1021/ol9026649
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C90 H96 F30 N8 O10'
_chemical_formula_weight         2019.75
_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                92.621(4)
_cell_angle_beta                 111.618(4)
_cell_angle_gamma                103.739(4)
_cell_formula_units_Z            1
_cell_length_a                   13.2436(19)
_cell_length_b                   13.6710(19)
_cell_length_c                   14.757(2)
_cell_measurement_reflns_used    1245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.42
_cell_measurement_theta_min      2.31
_cell_volume                     2386.4(6)
_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 1.4'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11232
_diffrn_reflns_theta_full        18.44
_diffrn_reflns_theta_max         18.44
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.9593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'PALE PINK'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                2103
_reflns_number_total             3494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol9026649_si_002.cif
_cod_data_source_block           hpfac3_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1503384
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
O1 O 0.9882(4) 0.2237(4) 1.0750(5) 0.0392(16) Uani 1 1 d .
C2 C 0.9442(9) 0.2041(6) 0.9814(9) 0.048(3) Uani 1 1 d .
O3 O 0.8443(6) 0.1967(4) 0.9301(4) 0.0546(17) Uani 1 1 d .
C4 C 1.0209(8) 0.1864(9) 0.9335(7) 0.127(5) Uani 1 1 d .
H4B H 1.0210 0.1162 0.9309 0.191 Uiso 1 1 calc R
H4A H 1.0960 0.2286 0.9709 0.191 Uiso 1 1 calc R
H4C H 0.9950 0.2032 0.8678 0.191 Uiso 1 1 calc R
C5 C 0.9618(9) 0.4701(5) 1.0730(7) 0.025(2) Uani 1 1 d .
C6 C 0.9193(6) 0.4366(5) 1.1538(5) 0.031(2) Uani 1 1 d .
H6A H 0.9816 0.4567 1.2177 0.037 Uiso 1 1 calc R
H6B H 0.8626 0.4703 1.1539 0.037 Uiso 1 1 calc R
N7 N 0.8703(6) 0.3252(5) 1.1369(4) 0.0318(17) Uani 1 1 d .
H7 H 0.9057 0.2865 1.1211 0.038 Uiso 1 1 calc R
C8 C 0.7753(8) 0.2831(7) 1.1452(6) 0.038(2) Uani 1 1 d .
O9 O 0.7125(5) 0.3283(4) 1.1639(4) 0.0589(18) Uani 1 1 d .
C10 C 0.7459(9) 0.1677(7) 1.1298(9) 0.035(2) Uani 1 1 d .
C11 C 0.6710(10) 0.1101(10) 1.0425(9) 0.056(3) Uani 1 1 d .
F12 F 0.6099(5) 0.1542(4) 0.9687(4) 0.0876(18) Uani 1 1 d .
C13 C 0.6506(9) 0.0071(11) 1.0241(8) 0.065(3) Uani 1 1 d .
F14 F 0.5777(5) -0.0473(4) 0.9353(4) 0.098(2) Uani 1 1 d .
C15 C 0.7081(11) -0.0413(8) 1.0943(12) 0.056(3) Uani 1 1 d .
F16 F 0.6931(4) -0.1432(4) 1.0793(4) 0.0762(16) Uani 1 1 d .
C17 C 0.7799(9) 0.0120(10) 1.1815(10) 0.051(3) Uani 1 1 d .
F18 F 0.8358(4) -0.0355(4) 1.2569(4) 0.0831(17) Uani 1 1 d .
C19 C 0.7980(8) 0.1145(10) 1.1989(9) 0.048(3) Uani 1 1 d .
F20 F 0.8700(4) 0.1676(4) 1.2886(4) 0.0684(15) Uani 1 1 d .
C21 C 0.8840(7) 0.4715(5) 0.9789(9) 0.026(2) Uani 1 1 d .
C22 C 0.7572(6) 0.4336(5) 0.9544(5) 0.036(2) Uani 1 1 d .
H22A H 0.7440 0.4275 1.0146 0.043 Uiso 1 1 calc R
H22B H 0.7191 0.4815 0.9200 0.043 Uiso 1 1 calc R
N23 N 0.7136(6) 0.3345(5) 0.8923(5) 0.0321(17) Uani 1 1 d .
H23 H 0.7528 0.2913 0.9067 0.039 Uiso 1 1 calc R
C24 C 0.6158(9) 0.3081(7) 0.8144(7) 0.035(2) Uani 1 1 d .
O25 O 0.5499(4) 0.3596(4) 0.7868(4) 0.0428(16) Uani 1 1 d .
C26 C 0.5908(8) 0.2029(6) 0.7590(6) 0.031(2) Uani 1 1 d .
C27 C 0.5008(8) 0.1272(9) 0.7523(6) 0.039(2) Uani 1 1 d .
F28 F 0.4306(4) 0.1434(3) 0.7959(3) 0.0505(13) Uani 1 1 d .
C29 C 0.4723(8) 0.0311(8) 0.7026(7) 0.048(3) Uani 1 1 d .
F30 F 0.3834(4) -0.0438(3) 0.6977(3) 0.0690(15) Uani 1 1 d .
C31 C 0.5393(11) 0.0132(7) 0.6558(7) 0.047(3) Uani 1 1 d .
F32 F 0.5146(4) -0.0790(4) 0.6022(4) 0.0709(15) Uani 1 1 d .
C33 C 0.6286(9) 0.0869(9) 0.6560(6) 0.042(2) Uani 1 1 d .
F34 F 0.6906(4) 0.0695(3) 0.6058(4) 0.0649(15) Uani 1 1 d .
C35 C 0.6549(7) 0.1805(8) 0.7091(7) 0.035(2) Uani 1 1 d .
F36 F 0.7423(4) 0.2546(3) 0.7100(3) 0.0511(13) Uani 1 1 d .
C37 C 0.9231(9) 0.5036(5) 0.9070(6) 0.027(2) Uani 1 1 d .
C38 C 0.8396(6) 0.5099(5) 0.8067(6) 0.035(2) Uani 1 1 d .
H38A H 0.8504 0.4702 0.7565 0.042 Uiso 1 1 calc R
H38B H 0.7634 0.4813 0.8027 0.042 Uiso 1 1 calc R
N39 N 0.8537(5) 0.6157(5) 0.7881(5) 0.0295(17) Uani 1 1 d .
H39 H 0.8927 0.6642 0.8366 0.035 Uiso 1 1 calc R
C40 C 0.8074(7) 0.6382(6) 0.6980(8) 0.027(2) Uani 1 1 d .
O41 O 0.7444(4) 0.5740(4) 0.6253(4) 0.0398(15) Uani 1 1 d .
C42 C 0.8376(6) 0.7504(7) 0.6878(7) 0.031(2) Uani 1 1 d .
C43 C 0.8833(7) 0.7803(8) 0.6203(7) 0.039(2) Uani 1 1 d .
F44 F 0.9035(3) 0.7108(3) 0.5650(3) 0.0509(13) Uani 1 1 d .
C45 C 0.9130(7) 0.8809(9) 0.6059(7) 0.043(2) Uani 1 1 d .
F46 F 0.9573(4) 0.9065(3) 0.5387(4) 0.0640(15) Uani 1 1 d .
C47 C 0.8959(7) 0.9526(8) 0.6600(9) 0.048(3) Uani 1 1 d .
F48 F 0.9231(4) 1.0511(4) 0.6487(4) 0.0660(15) Uani 1 1 d .
C49 C 0.8488(7) 0.9265(8) 0.7263(8) 0.043(2) Uani 1 1 d .
F50 F 0.8280(4) 0.9961(3) 0.7808(3) 0.0588(14) Uani 1 1 d .
C51 C 0.8215(6) 0.8275(9) 0.7405(6) 0.036(2) Uani 1 1 d .
F52 F 0.7723(3) 0.8014(3) 0.8048(3) 0.0453(12) Uani 1 1 d .
N53 N 0.3806(5) 0.5842(4) 0.6421(4) 0.0268(16) Uani 1 1 d .
C54 C 0.3375(6) 0.4718(5) 0.6495(5) 0.035(2) Uani 1 1 d .
H54A H 0.2916 0.4359 0.5833 0.041 Uiso 1 1 calc R
H54B H 0.4022 0.4447 0.6753 0.041 Uiso 1 1 calc R
C55 C 0.2692(6) 0.4467(5) 0.7118(6) 0.040(2) Uani 1 1 d .
H55B H 0.3135 0.4813 0.7787 0.048 Uiso 1 1 calc R
H55A H 0.2021 0.4705 0.6858 0.048 Uiso 1 1 calc R
C56 C 0.2354(6) 0.3337(5) 0.7124(6) 0.043(2) Uani 1 1 d .
H56B H 0.3027 0.3110 0.7427 0.052 Uiso 1 1 calc R
H56A H 0.1963 0.2991 0.6450 0.052 Uiso 1 1 calc R
C57 C 0.1583(6) 0.3049(5) 0.7690(5) 0.050(2) Uani 1 1 d .
H57B H 0.1972 0.3383 0.8359 0.075 Uiso 1 1 calc R
H57C H 0.1387 0.2325 0.7681 0.075 Uiso 1 1 calc R
H57A H 0.0909 0.3260 0.7383 0.075 Uiso 1 1 calc R
C58 C 0.4392(6) 0.5871(5) 0.5728(5) 0.031(2) Uani 1 1 d .
H58A H 0.3859 0.5471 0.5102 0.038 Uiso 1 1 calc R
H58B H 0.4994 0.5544 0.5987 0.038 Uiso 1 1 calc R
C59 C 0.4899(6) 0.6931(5) 0.5535(5) 0.031(2) Uani 1 1 d .
H59A H 0.4311 0.7274 0.5282 0.037 Uiso 1 1 calc R
H59B H 0.5463 0.7333 0.6149 0.037 Uiso 1 1 calc R
C60 C 0.5440(6) 0.6851(5) 0.4796(5) 0.037(2) Uani 1 1 d .
H60A H 0.4856 0.6519 0.4162 0.044 Uiso 1 1 calc R
H60B H 0.5954 0.6429 0.5012 0.044 Uiso 1 1 calc R
C61 C 0.6089(6) 0.7893(5) 0.4674(5) 0.039(2) Uani 1 1 d .
H61A H 0.5586 0.8317 0.4467 0.058 Uiso 1 1 calc R
H61C H 0.6392 0.7805 0.4186 0.058 Uiso 1 1 calc R
H61B H 0.6695 0.8210 0.5291 0.058 Uiso 1 1 calc R
C62 C 0.2836(6) 0.6328(5) 0.6070(6) 0.033(2) Uani 1 1 d .
H62A H 0.2505 0.6300 0.6558 0.040 Uiso 1 1 calc R
H62B H 0.3146 0.7041 0.6049 0.040 Uiso 1 1 calc R
C63 C 0.1906(6) 0.5869(6) 0.5081(6) 0.043(2) Uani 1 1 d .
H63A H 0.1630 0.5143 0.5070 0.052 Uiso 1 1 calc R
H63B H 0.2207 0.5964 0.4573 0.052 Uiso 1 1 calc R
C64 C 0.0930(6) 0.6345(6) 0.4854(6) 0.053(2) Uani 1 1 d .
H64B H 0.0323 0.5975 0.4246 0.063 Uiso 1 1 calc R
H64A H 0.0650 0.6266 0.5375 0.063 Uiso 1 1 calc R
C65 C 0.1228(6) 0.7463(6) 0.4750(6) 0.061(3) Uani 1 1 d .
H65B H 0.1775 0.7847 0.5369 0.092 Uiso 1 1 calc R
H65A H 0.0560 0.7697 0.4562 0.092 Uiso 1 1 calc R
H65C H 0.1537 0.7555 0.4255 0.092 Uiso 1 1 calc R
C66 C 0.4602(6) 0.6421(5) 0.7431(5) 0.030(2) Uani 1 1 d .
H66A H 0.4188 0.6359 0.7858 0.036 Uiso 1 1 calc R
H66B H 0.4820 0.7136 0.7369 0.036 Uiso 1 1 calc R
C67 C 0.5670(6) 0.6097(5) 0.7937(5) 0.035(2) Uani 1 1 d .
H67B H 0.6160 0.6262 0.7581 0.042 Uiso 1 1 calc R
H67A H 0.5479 0.5367 0.7936 0.042 Uiso 1 1 calc R
C68 C 0.6286(6) 0.6649(5) 0.9003(6) 0.042(2) Uani 1 1 d .
H68A H 0.7051 0.6586 0.9263 0.051 Uiso 1 1 calc R
H68B H 0.6328 0.7368 0.9007 0.051 Uiso 1 1 calc R
C69 C 0.5691(6) 0.6220(6) 0.9673(6) 0.054(3) Uani 1 1 d .
H69B H 0.4958 0.6339 0.9455 0.082 Uiso 1 1 calc R
H69A H 0.6131 0.6552 1.0339 0.082 Uiso 1 1 calc R
H69C H 0.5611 0.5502 0.9646 0.082 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
O3 C2 O1 124.8(9) 1 .
O3 C2 O1 124.8(9) . .
O3 C2 O1 124.8(9) 1 1
O3 C2 O1 124.8(9) . 1
O3 C2 C4 119.6(10) 1 .
O3 C2 C4 119.6(10) . .
O1 C2 C4 115.6(9) . .
O1 C2 C4 115.6(9) 1 .
C2 C4 H4B 109.5 . .
C2 C4 H4A 109.5 . .
H4B C4 H4A 109.5 . .
C2 C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
C37 C5 C21 120.3(7) 2_767 .
C37 C5 C6 120.2(10) 2_767 .
C21 C5 C6 119.5(9) . .
N7 C6 C5 110.7(6) . .
N7 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
N7 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C8 N7 C6 122.4(6) . .
C8 N7 H7 118.8 . .
C6 N7 H7 118.8 . .
O9 C8 N7 126.5(8) . .
O9 C8 C10 121.0(8) . .
N7 C8 C10 112.5(8) . .
C19 C10 C11 114.8(9) . .
C19 C10 C8 122.6(11) . .
C11 C10 C8 122.3(11) . .
F12 C11 C10 120.4(12) . .
F12 C11 C13 116.2(13) . .
C10 C11 C13 123.4(10) . .
C15 C13 F14 119.1(13) . .
C15 C13 C11 119.2(10) . .
F14 C13 C11 121.7(13) . .
C17 C15 C13 119.1(9) . .
C17 C15 F16 119.2(14) . .
C13 C15 F16 121.7(13) . .
C15 C17 C19 120.8(10) . .
C15 C17 F18 120.9(13) . .
C19 C17 F18 118.3(13) . .
C10 C19 F20 117.3(11) . .
C10 C19 C17 122.6(10) . .
F20 C19 C17 120.2(13) . .
C37 C21 C5 119.2(7) . .
C37 C21 C22 120.6(10) . .
C5 C21 C22 120.2(10) . .
N23 C22 C21 108.3(6) . .
N23 C22 H22A 110.0 . .
C21 C22 H22A 110.0 . .
N23 C22 H22B 110.0 . .
C21 C22 H22B 110.0 . .
H22A C22 H22B 108.4 . .
C24 N23 C22 122.9(6) . .
C24 N23 H23 118.6 . .
C22 N23 H23 118.6 . .
O25 C24 N23 126.0(8) . .
O25 C24 C26 120.8(9) . .
N23 C24 C26 113.2(8) . .
C27 C26 C35 116.3(8) . .
C27 C26 C24 121.1(10) . .
C35 C26 C24 122.5(9) . .
C26 C27 F28 120.4(9) . .
C26 C27 C29 124.3(8) . .
F28 C27 C29 115.3(10) . .
F30 C29 C31 119.7(11) . .
F30 C29 C27 123.6(11) . .
C31 C29 C27 116.8(9) . .
F32 C31 C33 117.3(11) . .
F32 C31 C29 120.4(11) . .
C33 C31 C29 122.2(8) . .
F34 C33 C31 121.5(10) . .
F34 C33 C35 120.0(11) . .
C31 C33 C35 118.4(9) . .
F36 C35 C33 119.5(10) . .
F36 C35 C26 118.5(10) . .
C33 C35 C26 121.9(9) . .
C21 C37 C5 120.5(7) . 2_767
C21 C37 C38 119.3(10) . .
C5 C37 C38 120.2(10) 2_767 .
N39 C38 C37 110.9(6) . .
N39 C38 H38A 109.5 . .
C37 C38 H38A 109.5 . .
N39 C38 H38B 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 108.0 . .
C40 N39 C38 121.3(6) . .
C40 N39 H39 119.3 . .
C38 N39 H39 119.3 . .
O41 C40 N39 123.8(7) . .
O41 C40 C42 120.4(8) . .
N39 C40 C42 115.8(8) . .
C43 C42 C51 115.6(8) . .
C43 C42 C40 119.0(9) . .
C51 C42 C40 125.3(9) . .
F44 C43 C42 120.5(10) . .
F44 C43 C45 116.6(11) . .
C42 C43 C45 122.9(8) . .
F46 C45 C47 120.6(10) . .
F46 C45 C43 120.7(11) . .
C47 C45 C43 118.6(9) . .
F48 C47 C45 121.0(11) . .
F48 C47 C49 118.4(11) . .
C45 C47 C49 120.6(9) . .
C47 C49 F50 122.4(11) . .
C47 C49 C51 120.0(9) . .
F50 C49 C51 117.5(11) . .
F52 C51 C49 119.9(10) . .
F52 C51 C42 117.9(10) . .
C49 C51 C42 122.2(8) . .
C58 N53 C66 111.4(5) . .
C58 N53 C62 112.2(5) . .
C66 N53 C62 106.3(5) . .
C58 N53 C54 106.5(5) . .
C66 N53 C54 109.9(5) . .
C62 N53 C54 110.7(5) . .
C55 C54 N53 117.4(6) . .
C55 C54 H54A 108.0 . .
N53 C54 H54A 108.0 . .
C55 C54 H54B 108.0 . .
N53 C54 H54B 108.0 . .
H54A C54 H54B 107.2 . .
C56 C55 C54 110.4(6) . .
C56 C55 H55B 109.6 . .
C54 C55 H55B 109.6 . .
C56 C55 H55A 109.6 . .
C54 C55 H55A 109.6 . .
H55B C55 H55A 108.1 . .
C55 C56 C57 111.6(6) . .
C55 C56 H56B 109.3 . .
C57 C56 H56B 109.3 . .
C55 C56 H56A 109.3 . .
C57 C56 H56A 109.3 . .
H56B C56 H56A 108.0 . .
C56 C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C57 H57A 109.5 . .
H57B C57 H57A 109.5 . .
H57C C57 H57A 109.5 . .
N53 C58 C59 115.9(5) . .
N53 C58 H58A 108.3 . .
C59 C58 H58A 108.3 . .
N53 C58 H58B 108.3 . .
C59 C58 H58B 108.3 . .
H58A C58 H58B 107.4 . .
C60 C59 C58 110.5(6) . .
C60 C59 H59A 109.5 . .
C58 C59 H59A 109.5 . .
C60 C59 H59B 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 108.1 . .
C59 C60 C61 112.6(6) . .
C59 C60 H60A 109.1 . .
C61 C60 H60A 109.1 . .
C59 C60 H60B 109.1 . .
C61 C60 H60B 109.1 . .
H60A C60 H60B 107.8 . .
C60 C61 H61A 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
H61C C61 H61B 109.5 . .
C63 C62 N53 116.8(6) . .
C63 C62 H62A 108.1 . .
N53 C62 H62A 108.1 . .
C63 C62 H62B 108.1 . .
N53 C62 H62B 108.1 . .
H62A C62 H62B 107.3 . .
C62 C63 C64 112.1(6) . .
C62 C63 H63A 109.2 . .
C64 C63 H63A 109.2 . .
C62 C63 H63B 109.2 . .
C64 C63 H63B 109.2 . .
H63A C63 H63B 107.9 . .
C65 C64 C63 114.3(6) . .
C65 C64 H64B 108.7 . .
C63 C64 H64B 108.7 . .
C65 C64 H64A 108.7 . .
C63 C64 H64A 108.7 . .
H64B C64 H64A 107.6 . .
C64 C65 H65B 109.5 . .
C64 C65 H65A 109.5 . .
H65B C65 H65A 109.5 . .
C64 C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
N53 C66 C67 116.7(6) . .
N53 C66 H66A 108.1 . .
C67 C66 H66A 108.1 . .
N53 C66 H66B 108.1 . .
C67 C66 H66B 108.1 . .
H66A C66 H66B 107.3 . .
C66 C67 C68 109.7(6) . .
C66 C67 H67B 109.7 . .
C68 C67 H67B 109.7 . .
C66 C67 H67A 109.7 . .
C68 C67 H67A 109.7 . .
H67B C67 H67A 108.2 . .
C69 C68 C67 112.3(6) . .
C69 C68 H68A 109.1 . .
C67 C68 H68A 109.1 . .
C69 C68 H68B 109.1 . .
C67 C68 H68B 109.1 . .
H68A C68 H68B 107.9 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.272(10) .
C2 O3 1.234(9) 1
C2 O3 1.234(9) .
C2 O1 1.272(10) 1
C2 C4 1.490(11) .
C4 H4B 0.9600 .
C4 H4A 0.9600 .
C4 H4C 0.9600 .
C5 C37 1.392(10) 2_767
C5 C21 1.396(10) .
C5 C6 1.540(9) .
C6 N7 1.477(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
N7 C8 1.305(9) .
N7 H7 0.8600 .
C8 O9 1.244(8) .
C8 C10 1.518(11) .
C10 C19 1.353(10) .
C10 C11 1.363(11) .
C11 F12 1.360(10) .
C11 C13 1.364(12) .
C13 C15 1.346(12) .
C13 F14 1.357(9) .
C15 C17 1.332(11) .
C15 F16 1.355(9) .
C17 C19 1.361(11) .
C17 F18 1.376(9) .
C19 F20 1.356(9) .
C21 C37 1.388(10) .
C21 C22 1.530(9) .
C22 N23 1.461(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
N23 C24 1.332(9) .
N23 H23 0.8600 .
C24 O25 1.216(9) .
C24 C26 1.522(10) .
C26 C27 1.348(9) .
C26 C35 1.386(10) .
C27 F28 1.362(8) .
C27 C29 1.370(11) .
C29 F30 1.341(9) .
C29 C31 1.365(11) .
C31 F32 1.358(8) .
C31 C33 1.359(10) .
C33 F34 1.343(9) .
C33 C35 1.366(10) .
C35 F36 1.340(8) .
C37 C5 1.392(10) 2_767
C37 C38 1.508(9) .
C38 N39 1.465(8) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
N39 C40 1.328(8) .
N39 H39 0.8600 .
C40 O41 1.235(8) .
C40 C42 1.520(10) .
C42 C43 1.375(10) .
C42 C51 1.384(10) .
C43 F44 1.360(8) .
C43 C45 1.387(10) .
C45 F46 1.345(9) .
C45 C47 1.348(11) .
C47 F48 1.344(9) .
C47 C49 1.359(11) .
C49 F50 1.360(9) .
C49 C51 1.363(10) .
C51 F52 1.352(8) .
N53 C58 1.492(8) .
N53 C66 1.516(8) .
N53 C62 1.518(8) .
N53 C54 1.531(8) .
C54 C55 1.508(9) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.505(8) .
C55 H55B 0.9700 .
C55 H55A 0.9700 .
C56 C57 1.538(9) .
C56 H56B 0.9700 .
C56 H56A 0.9700 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C57 H57A 0.9600 .
C58 C59 1.532(8) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.522(8) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C61 1.536(8) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 H61A 0.9600 .
C61 H61C 0.9600 .
C61 H61B 0.9600 .
C62 C63 1.505(9) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.519(9) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C65 1.515(9) .
C64 H64B 0.9700 .
C64 H64A 0.9700 .
C65 H65B 0.9600 .
C65 H65A 0.9600 .
C65 H65C 0.9600 .
C66 C67 1.517(9) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.538(9) .
C67 H67B 0.9700 .
C67 H67A 0.9700 .
C68 C69 1.533(9) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 H69B 0.9600 .
C69 H69A 0.9600 .
C69 H69C 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
N7 H7 O1 0.86 1.83 2.677(8) 169.2 1
N23 H23 O3 0.86 1.93 2.792(8) 175.4 1
N39 H39 O1 0.86 1.92 2.753(8) 162.3 2_767
