#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:25:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180138 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103558.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_7103558
loop_
_publ_author_name
'Caldwell, Stuart T'
'Cooke, Graeme'
'Fitzpatrick, Brian'
'Long, De-Liang'
'Rabani, Gouher'
'Rotello, Vincent M'
_publ_section_title
;
 A flavin-based [2]catenane.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5912
_journal_page_last               5914
_journal_paper_doi               10.1039/b813779j
_journal_year                    2008
_chemical_formula_moiety
'(C48 H63 F3 N6 O6), (C32 H28 N4 O4), 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C84 H107 F3 N10 O14'
_chemical_formula_weight         1537.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.463(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9514(5)
_cell_length_b                   29.1721(10)
_cell_length_c                   20.3132(7)
_cell_measurement_reflns_used    8601
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      3.1
_cell_volume                     8072.5(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9832
_diffrn_measured_fraction_theta_full 0.809
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device_type
'Oxford Diffraction Gemini CCD Diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33859
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.05
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         10751
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0665
_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)+(0.1075P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                5051
_reflns_number_total             10751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813779j.txt
_cod_data_source_block           gccatenane
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7103558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.5720(2) 0.61200(9) 0.48701(13) 0.0509(8) Uani 1 1 d . A 1
O2 O 0.7442(2) 0.56620(11) 0.33278(15) 0.0603(9) Uani 1 1 d . A 1
O3 O 0.3854(2) 0.38079(10) 0.25730(17) 0.0617(9) Uani 1 1 d . A 1
O4 O 0.3221(2) 0.23833(10) 0.38306(15) 0.0603(8) Uani 1 1 d . A 1
O5 O 0.6805(3) 0.35731(15) 0.7442(2) 0.1072(14) Uani 1 1 d . A 1
O6 O 0.7729(3) 0.41703(16) 0.7314(2) 0.0935(12) Uani 1 1 d . A 1
O7 O 0.7450(3) 0.36465(14) 0.26849(19) 0.0942(13) Uani 1 1 d . B 1
O8 O 0.3888(2) 0.29531(11) 0.62772(16) 0.0672(9) Uani 1 1 d . B 1
O9 O -0.0394(2) 0.31963(12) 0.37372(17) 0.0731(10) Uani 1 1 d . B 1
O10 O 0.3102(3) 0.34210(14) 0.0166(2) 0.1071(14) Uani 1 1 d . B 1
O11 O 0.5483(2) 0.28177(10) 0.72352(14) 0.0639(9) Uani 1 1 d . C 1
O12 O 0.1730(2) 0.17800(11) 0.40709(16) 0.0796(10) Uani 1 1 d . D 1
F1 F 1.3339(2) 0.57692(10) 0.52497(16) 0.0897(10) Uani 1 1 d . A 1
F2 F 1.30205(19) 0.50640(10) 0.52123(15) 0.0797(8) Uani 1 1 d . A 1
F3 F 1.26220(18) 0.54668(11) 0.43324(15) 0.0920(10) Uani 1 1 d . A 1
N1 N 0.9129(3) 0.56403(11) 0.43158(16) 0.0462(9) Uani 1 1 d . A 1
N2 N 0.8995(2) 0.58625(11) 0.56350(17) 0.0452(9) Uani 1 1 d . A 1
N3 N 0.7331(3) 0.59915(11) 0.52607(17) 0.0432(9) Uani 1 1 d . A 1
N4 N 0.6560(2) 0.58859(11) 0.40884(16) 0.0408(9) Uani 1 1 d . A 1
N5 N 0.4219(2) 0.40212(13) 0.36693(18) 0.0513(10) Uani 1 1 d . A 1
H5 H 0.4236 0.3926 0.4072 0.062 Uiso 1 1 calc R A 1
N6 N 0.3765(3) 0.20629(14) 0.2969(2) 0.0780(13) Uani 1 1 d . A 1
H6 H 0.4000 0.2117 0.2619 0.094 Uiso 1 1 calc R A 1
N7 N 0.6655(3) 0.29796(15) 0.26847(18) 0.0566(10) Uani 1 1 d . B 1
H7 H 0.6174 0.2813 0.2481 0.068 Uiso 1 1 calc R B 1
N8 N 0.3987(2) 0.27412(12) 0.52310(17) 0.0513(10) Uani 1 1 d . B 1
H8 H 0.3689 0.2681 0.4824 0.062 Uiso 1 1 calc R B 1
N9 N 0.0431(3) 0.25391(15) 0.3622(2) 0.0703(12) Uani 1 1 d . B 1
H9 H 0.0839 0.2335 0.3818 0.084 Uiso 1 1 calc R B 1
N10 N 0.2988(3) 0.34592(14) 0.1250(2) 0.0743(12) Uani 1 1 d . B 1
H10 H 0.3290 0.3466 0.1667 0.089 Uiso 1 1 calc R B 1
C1 C 1.2653(3) 0.54687(18) 0.4990(3) 0.0524(12) Uani 1 1 d . A 1
C2 C 1.1693(3) 0.55631(14) 0.5156(2) 0.0475(11) Uani 1 1 d . A 1
C3 C 1.0859(3) 0.55554(14) 0.4666(2) 0.0477(11) Uani 1 1 d . A 1
H3 H 1.0893 0.5488 0.4224 0.057 Uiso 1 1 calc R A 1
C4 C 0.9947(3) 0.56480(14) 0.4820(2) 0.0445(11) Uani 1 1 d . A 1
C5 C 0.9907(3) 0.57510(14) 0.5499(2) 0.0452(11) Uani 1 1 d . A 1
C6 C 1.0759(3) 0.57445(15) 0.6001(2) 0.0556(12) Uani 1 1 d . A 1
H6A H 1.0736 0.5801 0.6447 0.067 Uiso 1 1 calc R A 1
C7 C 1.1640(3) 0.56522(15) 0.5823(2) 0.0573(13) Uani 1 1 d . A 1
H7A H 1.2214 0.5649 0.6156 0.069 Uiso 1 1 calc R A 1
C8 C 0.8178(3) 0.58795(13) 0.5126(2) 0.0397(11) Uani 1 1 d . A 1
C9 C 0.8294(3) 0.57562(14) 0.4453(2) 0.0419(11) Uani 1 1 d . A 1
C10 C 0.7417(3) 0.57599(14) 0.3905(2) 0.0443(11) Uani 1 1 d . A 1
C11 C 0.6521(3) 0.60083(13) 0.4754(2) 0.0412(11) Uani 1 1 d . A 1
C12 C 0.5640(3) 0.58487(14) 0.3575(2) 0.0485(12) Uani 1 1 d . A 1
H12A H 0.5763 0.5924 0.3135 0.058 Uiso 1 1 calc R A 1
H12B H 0.5163 0.6065 0.3675 0.058 Uiso 1 1 calc R A 1
C13 C 0.5234(3) 0.53715(15) 0.3562(2) 0.0413(11) Uani 1 1 d . A 1
C14 C 0.4716(3) 0.52396(15) 0.4042(2) 0.0451(11) Uani 1 1 d . A 1
H14 H 0.4586 0.5453 0.4352 0.054 Uiso 1 1 calc R A 1
C15 C 0.4393(3) 0.47908(16) 0.4062(2) 0.0481(12) Uani 1 1 d . A 1
H15 H 0.4052 0.4706 0.4389 0.058 Uiso 1 1 calc R A 1
C16 C 0.4569(3) 0.44714(16) 0.3609(2) 0.0440(11) Uani 1 1 d . A 1
C17 C 0.5092(3) 0.45952(17) 0.3131(2) 0.0523(12) Uani 1 1 d . A 1
H17 H 0.5222 0.4380 0.2824 0.063 Uiso 1 1 calc R A 1
C18 C 0.5419(3) 0.50429(17) 0.3115(2) 0.0513(12) Uani 1 1 d . A 1
H18 H 0.5773 0.5124 0.2795 0.062 Uiso 1 1 calc R A 1
C19 C 0.3862(3) 0.37243(16) 0.3168(3) 0.0525(13) Uani 1 1 d . A 1
C20 C 0.3468(3) 0.32771(15) 0.3383(2) 0.0578(13) Uani 1 1 d . A 1
H20A H 0.3565 0.3270 0.3871 0.069 Uiso 1 1 calc R A 1
H20B H 0.2769 0.3257 0.3194 0.069 Uiso 1 1 calc R A 1
C21 C 0.3985(3) 0.28721(15) 0.3148(2) 0.0527(12) Uani 1 1 d . A 1
H21A H 0.3890 0.2884 0.2661 0.063 Uiso 1 1 calc R A 1
H21B H 0.4683 0.2897 0.3336 0.063 Uiso 1 1 calc R A 1
C22 C 0.3625(3) 0.24165(17) 0.3345(2) 0.0542(12) Uani 1 1 d . A 1
C23 C 0.3549(4) 0.15855(19) 0.3106(3) 0.0908(18) Uani 1 1 d . A 1
H23A H 0.3193 0.1444 0.2693 0.109 Uiso 1 1 calc R A 1
H23B H 0.3129 0.1579 0.3430 0.109 Uiso 1 1 calc R A 1
C24 C 0.4457(4) 0.13147(18) 0.3376(3) 0.0793(16) Uani 1 1 d . A 1
H24A H 0.4809 0.1455 0.3791 0.095 Uiso 1 1 calc R A 1
H24B H 0.4879 0.1325 0.3054 0.095 Uiso 1 1 calc R A 1
C25 C 0.4242(5) 0.08166(18) 0.3514(2) 0.0885(18) Uani 1 1 d . A 1
H25A H 0.3835 0.0805 0.3846 0.106 Uiso 1 1 calc R A 1
H25B H 0.3878 0.0677 0.3103 0.106 Uiso 1 1 calc R A 1
C26 C 0.5171(5) 0.0549(2) 0.3771(3) 0.109(2) Uiso 1 1 d D A 1
H26A H 0.5573 0.0549 0.3436 0.131 Uiso 1 1 calc R A 1
H26B H 0.5545 0.0688 0.4180 0.131 Uiso 1 1 calc R A 1
C27 C 0.4903(9) 0.0070(4) 0.3910(8) 0.090(5) Uiso 0.517(13) 1 d PD A 1
H27A H 0.4470 -0.0062 0.3517 0.108 Uiso 1 1 calc R A 1
H27B H 0.4577 0.0061 0.4286 0.108 Uiso 1 1 calc R A 1
C28 C 0.5862(9) -0.0187(5) 0.4077(9) 0.121(6) Uiso 0.517(13) 1 d PD A 1
H28A H 0.5723 -0.0480 0.4262 0.145 Uiso 0.517(13) 1 calc PR A 1
H28B H 0.6042 -0.0253 0.3651 0.145 Uiso 0.517(13) 1 calc PR A 1
C29 C 0.6759(12) -0.0005(6) 0.4535(8) 0.144(7) Uiso 0.517(13) 1 d PD A 1
H29A H 0.6532 0.0250 0.4769 0.173 Uiso 0.517(13) 1 calc PR A 1
H29B H 0.7143 0.0130 0.4240 0.173 Uiso 0.517(13) 1 calc PR A 1
C30 C 0.7489(17) -0.025(2) 0.507(3) 0.22(3) Uiso 0.20 1 d PD A 1
H30A H 0.7425 -0.0582 0.4989 0.269 Uiso 0.155(4) 1 calc PR A 1
H30B H 0.7356 -0.0190 0.5508 0.269 Uiso 0.155(4) 1 calc PR A 1
C31 C 0.8524(13) -0.0106(5) 0.5054(8) 0.117(7) Uiso 0.517(13) 1 d PD A 1
H31A H 0.8876 -0.0094 0.5521 0.140 Uiso 0.517(13) 1 calc PR A 1
H31B H 0.8811 -0.0356 0.4848 0.140 Uiso 0.517(13) 1 calc PR A 1
C32 C 0.8784(8) 0.0319(4) 0.4735(5) 0.152(4) Uiso 0.80 1 d PD A 1
H32 H 0.9286 0.0280 0.4505 0.182 Uiso 0.80 1 calc PR A 1
C33 C 0.8449(8) 0.0741(4) 0.4711(5) 0.129(3) Uiso 0.70 1 d PD A 1
H33 H 0.8013 0.0797 0.4989 0.154 Uiso 0.70 1 calc PR A 1
C34 C 0.8656(8) 0.1149(3) 0.4307(5) 0.118(3) Uiso 0.70 1 d PD A 1
H34A H 0.9095 0.1054 0.4021 0.141 Uiso 1 1 calc R A 1
H34B H 0.8046 0.1248 0.4016 0.141 Uiso 1 1 calc R A 1
C35 C 0.9085(6) 0.1527(3) 0.4708(4) 0.147(3) Uiso 1 1 d D A 1
H35A H 0.9187 0.1773 0.4411 0.176 Uiso 1 1 calc R A 1
H35B H 0.9723 0.1435 0.4967 0.176 Uiso 1 1 calc R A 1
C36 C 0.8496(5) 0.1704(3) 0.5177(3) 0.120(2) Uiso 1 1 d . A 1
H36A H 0.7807 0.1693 0.4955 0.144 Uiso 1 1 calc R A 1
H36B H 0.8589 0.1504 0.5567 0.144 Uiso 1 1 calc R A 1
C37 C 0.8742(4) 0.2170(2) 0.5406(3) 0.097(2) Uani 1 1 d . A 1
H37A H 0.8642 0.2370 0.5015 0.117 Uiso 1 1 calc R A 1
H37B H 0.9433 0.2181 0.5621 0.117 Uiso 1 1 calc R A 1
C38 C 0.8163(4) 0.2355(3) 0.5889(3) 0.097(2) Uani 1 1 d . A 1
H38A H 0.7471 0.2327 0.5683 0.117 Uiso 1 1 calc R A 1
H38B H 0.8292 0.2164 0.6290 0.117 Uiso 1 1 calc R A 1
C39 C 0.8359(4) 0.2834(2) 0.6101(3) 0.0946(18) Uani 1 1 d . A 1
H39A H 0.8248 0.3025 0.5700 0.114 Uiso 1 1 calc R A 1
H39B H 0.9047 0.2861 0.6319 0.114 Uiso 1 1 calc R A 1
C40 C 0.7764(4) 0.3017(2) 0.6564(3) 0.0900(18) Uani 1 1 d . A 1
H40A H 0.7073 0.2999 0.6348 0.108 Uiso 1 1 calc R A 1
H40B H 0.7870 0.2830 0.6968 0.108 Uiso 1 1 calc R A 1
C41 C 0.8019(6) 0.3497(3) 0.6754(4) 0.124(2) Uiso 1 1 d . A 1
H41A H 0.7945 0.3673 0.6341 0.149 Uiso 1 1 calc R A 1
H41B H 0.8710 0.3505 0.6972 0.149 Uiso 1 1 calc R A 1
C42 C 0.7454(5) 0.3745(3) 0.7211(3) 0.0893(18) Uani 1 1 d . A 1
C43 C 0.7213(4) 0.4466(2) 0.7697(3) 0.0846(17) Uani 1 1 d . A 1
H43A H 0.7458 0.4420 0.8177 0.102 Uiso 1 1 calc R A 1
H43B H 0.6515 0.4400 0.7588 0.102 Uiso 1 1 calc R A 1
C44 C 0.7399(3) 0.49449(19) 0.7504(2) 0.0733(15) Uani 1 1 d . A 1
H44A H 0.7195 0.4974 0.7018 0.088 Uiso 1 1 calc R A 1
H44B H 0.6997 0.5151 0.7705 0.088 Uiso 1 1 calc R A 1
C45 C 0.8442(4) 0.50915(18) 0.7714(2) 0.0709(15) Uani 1 1 d . A 1
H45A H 0.8859 0.4855 0.7589 0.085 Uiso 1 1 calc R A 1
H45B H 0.8611 0.5123 0.8201 0.085 Uiso 1 1 calc R A 1
C46 C 0.8647(3) 0.55473(17) 0.7392(2) 0.0612(13) Uani 1 1 d . A 1
H46A H 0.8129 0.5763 0.7421 0.073 Uiso 1 1 calc R A 1
H46B H 0.9261 0.5673 0.7644 0.073 Uiso 1 1 calc R A 1
C47 C 0.8708(3) 0.54927(16) 0.6659(2) 0.0560(12) Uani 1 1 d . A 1
H47A H 0.9235 0.5281 0.6632 0.067 Uiso 1 1 calc R A 1
H47B H 0.8100 0.5360 0.6410 0.067 Uiso 1 1 calc R A 1
C48 C 0.8887(3) 0.59383(15) 0.63332(19) 0.0488(12) Uani 1 1 d . A 1
H48A H 0.8341 0.6145 0.6332 0.059 Uiso 1 1 calc R A 1
H48B H 0.9478 0.6081 0.6592 0.059 Uiso 1 1 calc R A 1
C49 C 0.6164(4) 0.34821(16) 0.1738(2) 0.0600(13) Uani 1 1 d . B 1
C50 C 0.6590(4) 0.36793(17) 0.1244(3) 0.0705(15) Uani 1 1 d . B 1
H50 H 0.7262 0.3734 0.1339 0.085 Uiso 1 1 calc R B 1
C51 C 0.6049(5) 0.37929(19) 0.0634(3) 0.0818(16) Uani 1 1 d . B 1
H51 H 0.6346 0.3930 0.0316 0.098 Uiso 1 1 calc R B 1
C52 C 0.5056(5) 0.37051(18) 0.0480(3) 0.0750(16) Uani 1 1 d . B 1
H52 H 0.4690 0.3768 0.0051 0.090 Uiso 1 1 calc R B 1
C53 C 0.4593(4) 0.35206(17) 0.0969(3) 0.0624(13) Uani 1 1 d . B 1
C54 C 0.5160(4) 0.34099(15) 0.1588(3) 0.0603(13) Uani 1 1 d . B 1
H54 H 0.4863 0.3284 0.1915 0.072 Uiso 1 1 calc R B 1
C55 C 0.3502(4) 0.34617(18) 0.0774(3) 0.0749(16) Uani 1 1 d . B 1
C56 C 0.6812(4) 0.3375(2) 0.2408(3) 0.0608(13) Uani 1 1 d . B 1
C57 C 0.7251(3) 0.28111(16) 0.3315(2) 0.0587(13) Uani 1 1 d . B 1
H57A H 0.7803 0.3016 0.3463 0.070 Uiso 1 1 calc R B 1
H57B H 0.7510 0.2512 0.3240 0.070 Uiso 1 1 calc R B 1
C58 C 0.6676(3) 0.27751(17) 0.3860(2) 0.0454(11) Uani 1 1 d . B 1
C59 C 0.6469(3) 0.31661(17) 0.4193(2) 0.0548(12) Uani 1 1 d . B 1
H59 H 0.6705 0.3449 0.4086 0.066 Uiso 1 1 calc R B 1
C60 C 0.5914(3) 0.31414(17) 0.4684(2) 0.0558(12) Uani 1 1 d . B 1
H60 H 0.5771 0.3408 0.4896 0.067 Uiso 1 1 calc R B 1
C61 C 0.5574(3) 0.27253(18) 0.4859(2) 0.0489(12) Uani 1 1 d . B 1
C62 C 0.5778(3) 0.23348(17) 0.4527(2) 0.0562(13) Uani 1 1 d . B 1
H62 H 0.5549 0.2051 0.4635 0.067 Uiso 1 1 calc R B 1
C63 C 0.6322(3) 0.23662(16) 0.4036(2) 0.0515(12) Uani 1 1 d . B 1
H63 H 0.6451 0.2100 0.3817 0.062 Uiso 1 1 calc R B 1
C64 C 0.5053(3) 0.26956(17) 0.5433(2) 0.0579(13) Uani 1 1 d . B 1
H64A H 0.5207 0.2403 0.5658 0.069 Uiso 1 1 calc R B 1
H64B H 0.5303 0.2935 0.5757 0.069 Uiso 1 1 calc R B 1
C65 C 0.3477(3) 0.28776(14) 0.5683(3) 0.0491(12) Uani 1 1 d . B 1
C66 C 0.2394(3) 0.29504(14) 0.5472(2) 0.0483(12) Uani 1 1 d . B 1
C67 C 0.1924(3) 0.31325(15) 0.5953(2) 0.0531(12) Uani 1 1 d . B 1
H67 H 0.2285 0.3191 0.6386 0.064 Uiso 1 1 calc R B 1
C68 C 0.0938(4) 0.32273(15) 0.5797(3) 0.0614(13) Uani 1 1 d . B 1
H68 H 0.0634 0.3348 0.6124 0.074 Uiso 1 1 calc R B 1
C69 C 0.0397(4) 0.31438(16) 0.5155(3) 0.0622(13) Uani 1 1 d . B 1
H69 H -0.0271 0.3209 0.5050 0.075 Uiso 1 1 calc R B 1
C70 C 0.0842(3) 0.29640(15) 0.4668(2) 0.0528(12) Uani 1 1 d . B 1
C71 C 0.1842(3) 0.28645(14) 0.4833(2) 0.0495(12) Uani 1 1 d . B 1
H71 H 0.2143 0.2739 0.4509 0.059 Uiso 1 1 calc R B 1
C72 C 0.0241(4) 0.2908(2) 0.3977(3) 0.0632(14) Uani 1 1 d . B 1
C73 C -0.0041(4) 0.24808(19) 0.2915(3) 0.0819(17) Uani 1 1 d . B 1
H73A H -0.0713 0.2589 0.2842 0.098 Uiso 1 1 calc R B 1
H73B H -0.0058 0.2157 0.2802 0.098 Uiso 1 1 calc R B 1
C74 C 0.0485(4) 0.2738(2) 0.2458(3) 0.0700(15) Uani 1 1 d . B 1
C75 C 0.0152(4) 0.3163(2) 0.2186(3) 0.0811(18) Uani 1 1 d . B 1
H75 H -0.0404 0.3293 0.2292 0.097 Uiso 1 1 calc R B 1
C76 C 0.0634(4) 0.3392(2) 0.1762(3) 0.0824(17) Uani 1 1 d . B 1
H76 H 0.0398 0.3675 0.1590 0.099 Uiso 1 1 calc R B 1
C77 C 0.1462(4) 0.3212(2) 0.1585(3) 0.0694(15) Uani 1 1 d . B 1
C78 C 0.1796(4) 0.2787(2) 0.1868(3) 0.0731(16) Uani 1 1 d . B 1
H78 H 0.2358 0.2659 0.1768 0.088 Uiso 1 1 calc R B 1
C79 C 0.1313(4) 0.25567(19) 0.2289(3) 0.0702(15) Uani 1 1 d . B 1
H79 H 0.1548 0.2274 0.2464 0.084 Uiso 1 1 calc R B 1
C80 C 0.1915(4) 0.3445(2) 0.1080(3) 0.0926(18) Uani 1 1 d . B 1
H80A H 0.1707 0.3289 0.0650 0.111 Uiso 1 1 calc R B 1
H80B H 0.1669 0.3757 0.1023 0.111 Uiso 1 1 calc R B 1
O13 O 0.8848(3) 0.41842(12) 0.23341(18) 0.0881(11) Uiso 1 1 d . E 1
H13 H 0.8447 0.3979 0.2216 0.132 Uiso 1 1 calc R E 1
C81 C 0.8544(6) 0.4565(3) 0.1983(4) 0.159(3) Uiso 1 1 d . E 1
H81A H 0.8371 0.4485 0.1509 0.190 Uiso 1 1 calc R E 1
H81B H 0.9093 0.4777 0.2043 0.190 Uiso 1 1 calc R E 1
C82 C 0.7753(6) 0.4794(3) 0.2145(4) 0.151(3) Uiso 1 1 d . E 1
H82A H 0.7282 0.4574 0.2230 0.227 Uiso 1 1 calc R E 1
H82B H 0.7454 0.4988 0.1776 0.227 Uiso 1 1 calc R E 1
H82C H 0.7978 0.4977 0.2541 0.227 Uiso 1 1 calc R E 1
C83 C 0.0892(9) 0.1027(5) 0.2570(7) 0.231(5) Uiso 1 1 d . F 1
C84 C 0.0353(7) 0.0732(3) 0.2029(5) 0.169(3) Uiso 1 1 d . F 1
O14 O 0.0507(9) 0.0931(5) 0.3168(6) 0.214(5) Uiso 0.60 1 d P F 1
O14' O 0.0479(11) 0.1365(6) 0.3054(7) 0.169(5) Uiso 0.40 1 d P G 2
C27' C 0.5224(14) 0.0060(5) 0.4075(9) 0.112(7) Uiso 0.483(13) 1 d PD A 2
C28' C 0.6080(11) -0.0149(5) 0.4513(8) 0.107(5) Uiso 0.483(13) 1 d PD A 2
H28C H 0.6370 0.0066 0.4864 0.128 Uiso 0.483(13) 1 calc PR A 2
H28D H 0.5877 -0.0419 0.4727 0.128 Uiso 0.483(13) 1 calc PR A 2
C29' C 0.6800(8) -0.0279(5) 0.4132(6) 0.092(5) Uiso 0.483(13) 1 d PD A 2
H29C H 0.6901 -0.0030 0.3838 0.111 Uiso 0.483(13) 1 calc PR A 2
H29D H 0.6576 -0.0545 0.3856 0.111 Uiso 0.483(13) 1 calc PR A 2
C30' C 0.7709(6) -0.0382(3) 0.4607(5) 0.120(3) Uiso 0.80 1 d PD A 2
H30C H 0.8191 -0.0454 0.4342 0.144 Uiso 0.70 1 calc PR A 2
H30D H 0.7598 -0.0663 0.4836 0.144 Uiso 0.70 1 calc PR A 2
C31' C 0.818(2) -0.0057(8) 0.5133(11) 0.188(13) Uiso 0.483(13) 1 d PD A 2
H31C H 0.8201 -0.0225 0.5549 0.226 Uiso 0.483(13) 1 calc PR A 2
H31D H 0.7685 0.0177 0.5122 0.226 Uiso 0.483(13) 1 calc PR A 2
C32' C 0.912(3) 0.0207(12) 0.528(2) 0.152(15) Uiso 0.20 1 d PD A 2
H32' H 0.9683 0.0046 0.5473 0.182 Uiso 0.20 1 calc PR A 2
C33' C 0.922(2) 0.0649(9) 0.5158(13) 0.147(9) Uiso 0.30 1 d PD A 2
H33' H 0.8890 0.0785 0.5458 0.176 Uiso 0.30 1 calc PR A 2
C34' C 0.955(2) 0.1055(8) 0.4830(16) 0.186(12) Uiso 0.30 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C42 O6 C43 119.2(5) . . ?
C9 N1 C4 118.7(4) . . ?
C8 N2 C5 120.4(4) . . ?
C8 N2 C48 118.7(3) . . ?
C5 N2 C48 120.8(3) . . ?
C8 N3 C11 119.5(4) . . ?
C10 N4 C11 122.8(3) . . ?
C10 N4 C12 117.7(3) . . ?
C11 N4 C12 119.3(3) . . ?
C19 N5 C16 127.5(4) . . ?
C22 N6 C23 124.8(4) . . ?
C56 N7 C57 123.7(4) . . ?
C65 N8 C64 119.6(4) . . ?
C72 N9 C73 121.3(4) . . ?
C55 N10 C80 121.0(5) . . ?
F1 C1 F2 105.1(4) . . ?
F1 C1 F3 105.5(4) . . ?
F2 C1 F3 105.3(4) . . ?
F1 C1 C2 113.6(4) . . ?
F2 C1 C2 113.1(4) . . ?
F3 C1 C2 113.4(4) . . ?
C3 C2 C7 119.8(4) . . ?
C3 C2 C1 120.4(4) . . ?
C7 C2 C1 119.8(4) . . ?
C2 C3 C4 120.6(4) . . ?
N1 C4 C3 118.9(4) . . ?
N1 C4 C5 122.1(4) . . ?
C3 C4 C5 119.0(4) . . ?
C6 C5 N2 122.0(4) . . ?
C6 C5 C4 120.1(4) . . ?
N2 C5 C4 117.9(4) . . ?
C7 C6 C5 118.7(4) . . ?
C6 C7 C2 121.7(4) . . ?
N3 C8 N2 119.7(4) . . ?
N3 C8 C9 123.0(4) . . ?
N2 C8 C9 117.3(4) . . ?
N1 C9 C8 123.5(4) . . ?
N1 C9 C10 118.7(4) . . ?
C8 C9 C10 117.8(4) . . ?
O2 C10 N4 122.1(4) . . ?
O2 C10 C9 122.5(4) . . ?
N4 C10 C9 115.4(4) . . ?
O1 C11 N3 120.3(4) . . ?
O1 C11 N4 118.3(4) . . ?
N3 C11 N4 121.4(4) . . ?
N4 C12 C13 110.4(3) . . ?
C18 C13 C14 117.9(4) . . ?
C18 C13 C12 122.1(4) . . ?
C14 C13 C12 119.7(4) . . ?
C13 C14 C15 120.2(4) . . ?
C16 C15 C14 121.0(4) . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 N5 117.2(4) . . ?
C17 C16 N5 123.2(4) . . ?
C16 C17 C18 119.3(4) . . ?
C13 C18 C17 122.0(4) . . ?
O3 C19 N5 122.6(5) . . ?
O3 C19 C20 121.8(4) . . ?
N5 C19 C20 115.6(5) . . ?
C21 C20 C19 110.6(4) . . ?
C22 C21 C20 113.3(4) . . ?
O4 C22 N6 123.1(5) . . ?
O4 C22 C21 121.0(4) . . ?
N6 C22 C21 115.9(4) . . ?
N6 C23 C24 112.3(5) . . ?
C23 C24 C25 112.8(5) . . ?
C26 C25 C24 111.7(5) . . ?
C27 C26 C25 108.6(7) . . ?
C26 C27 C28 105.2(10) . . ?
C29 C28 C27 123.3(14) . . ?
C28 C29 C30 129(2) . . ?
C29 C30 C31 111(2) . . ?
C32 C31 C30 124.9(19) . . ?
C33 C32 C31 133.0(13) . . ?
C32 C33 C34 130.6(11) . . ?
C35 C34 C33 114.0(8) . . ?
C34 C35 C36 114.6(8) . . ?
C37 C36 C35 114.1(7) . . ?
C36 C37 C38 115.1(6) . . ?
C39 C38 C37 116.2(6) . . ?
C38 C39 C40 115.7(6) . . ?
C41 C40 C39 111.7(6) . . ?
C40 C41 C42 118.8(7) . . ?
O5 C42 O6 123.4(6) . . ?
O5 C42 C41 124.5(7) . . ?
O6 C42 C41 112.1(6) . . ?
O6 C43 C44 106.3(5) . . ?
C45 C44 C43 114.2(4) . . ?
C44 C45 C46 112.8(4) . . ?
C47 C46 C45 112.4(4) . . ?
C48 C47 C46 113.0(4) . . ?
N2 C48 C47 110.8(3) . . ?
C54 C49 C50 118.2(5) . . ?
C54 C49 C56 123.5(5) . . ?
C50 C49 C56 118.2(5) . . ?
C51 C50 C49 121.5(5) . . ?
C50 C51 C52 119.9(5) . . ?
C51 C52 C53 120.4(5) . . ?
C54 C53 C52 118.5(5) . . ?
C54 C53 C55 124.6(5) . . ?
C52 C53 C55 117.0(5) . . ?
C53 C54 C49 121.4(5) . . ?
O10 C55 N10 121.8(5) . . ?
O10 C55 C53 119.0(6) . . ?
N10 C55 C53 119.2(5) . . ?
O7 C56 N7 122.4(5) . . ?
O7 C56 C49 121.0(5) . . ?
N7 C56 C49 116.6(5) . . ?
N7 C57 C58 112.2(4) . . ?
C63 C58 C59 117.6(4) . . ?
C63 C58 C57 122.2(4) . . ?
C59 C58 C57 120.1(4) . . ?
C58 C59 C60 120.9(4) . . ?
C61 C60 C59 120.4(4) . . ?
C60 C61 C62 118.8(4) . . ?
C60 C61 C64 120.1(4) . . ?
C62 C61 C64 121.0(4) . . ?
C63 C62 C61 120.0(4) . . ?
C58 C63 C62 122.2(4) . . ?
N8 C64 C61 114.2(3) . . ?
O8 C65 N8 121.2(4) . . ?
O8 C65 C66 118.7(4) . . ?
N8 C65 C66 120.0(4) . . ?
C71 C66 C67 118.5(4) . . ?
C71 C66 C65 124.5(4) . . ?
C67 C66 C65 116.9(4) . . ?
C68 C67 C66 121.0(4) . . ?
C67 C68 C69 119.9(5) . . ?
C70 C69 C68 120.3(5) . . ?
C69 C70 C71 119.3(4) . . ?
C69 C70 C72 118.1(5) . . ?
C71 C70 C72 122.5(4) . . ?
C66 C71 C70 120.9(4) . . ?
O9 C72 N9 122.3(5) . . ?
O9 C72 C70 120.5(5) . . ?
N9 C72 C70 117.2(5) . . ?
N9 C73 C74 112.0(4) . . ?
C79 C74 C75 117.9(6) . . ?
C79 C74 C73 120.7(6) . . ?
C75 C74 C73 121.5(6) . . ?
C76 C75 C74 120.9(6) . . ?
C75 C76 C77 121.9(6) . . ?
C76 C77 C78 116.7(6) . . ?
C76 C77 C80 120.8(6) . . ?
C78 C77 C80 122.3(6) . . ?
C79 C78 C77 121.6(5) . . ?
C78 C79 C74 121.1(5) . . ?
N10 C80 C77 114.6(5) . . ?
O13 C81 C82 116.7(8) . . ?
O14 C83 C84 106.8(11) . . ?
C29' C28' C27' 110.8(14) . . ?
C28' C29' C30' 107.9(11) . . ?
C29' C30' C31' 122.6(14) . . ?
C30' C31' C32' 135(3) . . ?
C33' C32' C31' 126(3) . . ?
C32' C33' C34' 157(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
O1 C11 1.236(5) . ?
O2 C10 1.216(5) . ?
O3 C19 1.230(5) . ?
O4 C22 1.242(5) . ?
O5 C42 1.215(7) . ?
O6 C42 1.302(7) . ?
O6 C43 1.453(6) . ?
O7 C56 1.234(5) . ?
O8 C65 1.239(5) . ?
O9 C72 1.242(5) . ?
O10 C55 1.247(6) . ?
F1 C1 1.321(5) . ?
F2 C1 1.327(5) . ?
F3 C1 1.328(5) . ?
N1 C9 1.300(5) . ?
N1 C4 1.360(5) . ?
N2 C8 1.364(5) . ?
N2 C5 1.397(5) . ?
N2 C48 1.475(5) . ?
N3 C8 1.310(5) . ?
N3 C11 1.356(5) . ?
N4 C10 1.376(5) . ?
N4 C11 1.410(5) . ?
N4 C12 1.473(5) . ?
N5 C19 1.348(5) . ?
N5 C16 1.416(5) . ?
N6 C22 1.322(5) . ?
N6 C23 1.464(6) . ?
N7 C56 1.321(6) . ?
N7 C57 1.453(5) . ?
N8 C65 1.338(5) . ?
N8 C64 1.461(5) . ?
N9 C72 1.353(6) . ?
N9 C73 1.456(6) . ?
N10 C55 1.323(7) . ?
N10 C80 1.463(6) . ?
C1 C2 1.475(6) . ?
C2 C3 1.360(5) . ?
C2 C7 1.397(6) . ?
C3 C4 1.400(6) . ?
C4 C5 1.424(5) . ?
C5 C6 1.389(5) . ?
C6 C7 1.381(6) . ?
C8 C9 1.457(5) . ?
C9 C10 1.465(6) . ?
C12 C13 1.501(5) . ?
C13 C18 1.382(6) . ?
C13 C14 1.388(6) . ?
C14 C15 1.388(5) . ?
C15 C16 1.369(6) . ?
C16 C17 1.382(6) . ?
C17 C18 1.386(6) . ?
C19 C20 1.516(6) . ?
C20 C21 1.515(6) . ?
C21 C22 1.505(6) . ?
C23 C24 1.494(7) . ?
C24 C25 1.522(7) . ?
C25 C26 1.508(7) . ?
C26 C27 1.488(11) . ?
C27 C28 1.507(14) . ?
C28 C29 1.487(16) . ?
C29 C30 1.50(2) . ?
C30 C31 1.51(2) . ?
C31 C32 1.480(14) . ?
C32 C33 1.312(12) . ?
C33 C34 1.509(10) . ?
C34 C35 1.424(9) . ?
C35 C36 1.479(9) . ?
C36 C37 1.454(8) . ?
C37 C38 1.499(8) . ?
C38 C39 1.468(8) . ?
C39 C40 1.484(7) . ?
C40 C41 1.474(8) . ?
C41 C42 1.525(9) . ?
C43 C44 1.490(7) . ?
C44 C45 1.487(6) . ?
C45 C46 1.535(6) . ?
C46 C47 1.519(6) . ?
C47 C48 1.503(6) . ?
C49 C54 1.383(6) . ?
C49 C50 1.395(6) . ?
C49 C56 1.495(7) . ?
C50 C51 1.347(6) . ?
C51 C52 1.378(7) . ?
C52 C53 1.403(7) . ?
C53 C54 1.373(6) . ?
C53 C55 1.497(7) . ?
C57 C58 1.504(6) . ?
C58 C63 1.368(6) . ?
C58 C59 1.388(6) . ?
C59 C60 1.390(6) . ?
C60 C61 1.377(6) . ?
C61 C62 1.384(6) . ?
C61 C64 1.505(6) . ?
C62 C63 1.380(6) . ?
C65 C66 1.495(6) . ?
C66 C71 1.382(6) . ?
C66 C67 1.392(6) . ?
C67 C68 1.372(6) . ?
C68 C69 1.381(6) . ?
C69 C70 1.380(6) . ?
C70 C71 1.393(6) . ?
C70 C72 1.481(6) . ?
C73 C74 1.502(7) . ?
C74 C79 1.378(7) . ?
C74 C75 1.396(7) . ?
C75 C76 1.374(7) . ?
C76 C77 1.384(7) . ?
C77 C78 1.403(7) . ?
C77 C80 1.481(7) . ?
C78 C79 1.375(7) . ?
O13 C81 1.338(8) . ?
C81 C82 1.388(10) . ?
C83 O14 1.459(16) . ?
C83 C84 1.469(13) . ?
C27' C28' 1.459(15) . ?
C28' C29' 1.445(14) . ?
C29' C30' 1.450(11) . ?
C30' C31' 1.474(16) . ?
C31' C32' 1.489(19) . ?
C32' C33' 1.33(2) . ?
C33' C34' 1.480(18) . ?
