#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220541.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_7220541
loop_
_publ_author_name
'Ghosh, Pradyut'
'Chakraborty, Sourav'
'Arunachalam, M.'
'Dutta, Ranjan'
_publ_section_title
;
 Arene Platform Based Hexa-amide Receptors for Anion Recognition: A
 Detailed Conformational and Thermodynamic Studies
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA08747C
_journal_year                    2015
_chemical_formula_sum            'C96 H120 F18 N8 O14'
_chemical_formula_weight         1952.00
_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
_audit_update_record
;
2015-02-12 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                80.640(10)
_cell_angle_beta                 71.645(10)
_cell_angle_gamma                89.007(10)
_cell_formula_units_Z            1
_cell_length_a                   11.425(4)
_cell_length_b                   14.397(5)
_cell_length_c                   16.570(6)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      13.44
_cell_measurement_theta_min      2.31
_cell_volume                     2550.8(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'mercury 3.1'
_computing_publication_material  'ortep 3v.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0815
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11098
_diffrn_reflns_theta_full        19.71
_diffrn_reflns_theta_max         19.71
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9936
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0856
_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)+(0.1856P)²+8.0843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.3084
_reflns_number_gt                2205
_reflns_number_total             4503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra08747c2.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        2550.8(17)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7220541
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
F12A F 0.4281(18) 0.4830(14) 0.7227(13) 0.144(6) Uiso 0.50 1 d P A 2
F14A F 0.2796(17) 0.3974(14) 0.7378(13) 0.146(6) Uiso 0.50 1 d P A 2
F13B F 0.3355(18) 0.5021(12) 0.6332(11) 0.134(5) Uiso 0.51 1 d P A 2
C58B C 0.260(5) 0.515(4) 0.744(3) 0.073(13) Uiso 0.38 1 d P A 2
F5B F 0.2215(13) 0.5534(11) 1.0220(9) 0.110(4) Uiso 0.54 1 d P B 2
F4B F 0.3552(11) 0.5974(10) 1.0835(8) 0.107(4) Uiso 0.57 1 d P B 2
F6A F 0.2286(12) 0.6924(9) 1.0522(8) 0.095(4) Uiso 0.57 1 d P B 2
F8B F 0.0483(16) 0.6111(11) 0.2698(11) 0.117(5) Uiso 0.54 1 d P C 2
F7B F 0.1473(13) 0.4862(11) 0.2721(9) 0.114(4) Uiso 0.52 1 d P C 2
F12B F 0.3595(18) 0.4291(13) 0.7686(11) 0.133(6) Uiso 0.50 1 d P A 1
F13A F 0.4117(15) 0.5225(10) 0.6510(10) 0.105(5) Uiso 0.49 1 d P A 1
F14B F 0.2511(17) 0.4333(14) 0.6812(13) 0.142(6) Uiso 0.50 1 d P A 1
C58A C 0.323(2) 0.4834(13) 0.7106(13) 0.054(5) Uiso 0.62 1 d P A 1
F8A F -0.0457(16) 0.5916(12) 0.3453(11) 0.122(5) Uiso 0.46 1 d P C 1
F7A F 0.117(2) 0.5761(18) 0.2469(15) 0.167(8) Uiso 0.48 1 d P C 1
F5A F 0.2903(16) 0.5375(13) 1.0563(11) 0.119(5) Uiso 0.46 1 d P B 1
F4A F 0.303(2) 0.6685(18) 1.0806(15) 0.152(8) Uiso 0.43 1 d P B 1
F6B F 0.181(2) 0.6528(16) 1.0237(13) 0.135(7) Uiso 0.43 1 d P B 1
C11 C 0.4133(9) 0.9753(6) 0.5806(6) 0.047(2) Uani 1 1 d . . .
C22 C 0.4973(10) 0.7711(7) 0.8184(7) 0.053(3) Uani 1 1 d . . .
C15 C 0.1852(10) 0.7073(7) 0.7882(7) 0.051(3) Uani 1 1 d . . .
C9 C 0.2544(8) 0.9323(7) 0.5128(6) 0.053(3) Uani 1 1 d . . .
H9A H 0.1983 0.9303 0.5708 0.063 Uiso 1 1 calc R . .
H9B H 0.2210 0.9735 0.4736 0.063 Uiso 1 1 calc R . .
C27 C 0.4109(10) 0.7440(8) 0.8999(7) 0.060(3) Uani 1 1 d . . .
H27 H 0.3659 0.7889 0.9302 0.072 Uiso 1 1 calc R . .
C12 C 0.5322(9) 1.0025(6) 0.5744(6) 0.044(2) Uani 1 1 d . . .
C30 C 0.1692(9) 0.0355(7) 0.2513(6) 0.063(3) Uani 1 1 d . . .
H30A H 0.1627 -0.0167 0.2978 0.075 Uiso 1 1 calc R . .
H30B H 0.2501 0.0657 0.2368 0.075 Uiso 1 1 calc R . .
C8 C 0.3803(8) 0.9712(6) 0.5069(7) 0.049(2) Uani 1 1 d . . .
C10 C 0.3154(9) 0.9493(6) 0.6692(6) 0.054(3) Uani 1 1 d . . .
H10A H 0.3426 0.9730 0.7121 0.065 Uiso 1 1 calc R . .
H10B H 0.2391 0.9793 0.6680 0.065 Uiso 1 1 calc R . .
C14 C 0.2063(9) 0.8134(7) 0.7678(7) 0.050(3) Uani 1 1 d . . .
C13 C 0.5674(9) 0.9968(7) 0.6559(6) 0.056(3) Uani 1 1 d . . .
H13A H 0.6510 1.0219 0.6417 0.067 Uiso 1 1 calc R . .
H13B H 0.5124 1.0340 0.6947 0.067 Uiso 1 1 calc R . .
C34 C 0.1551(9) 0.0723(8) 0.1015(6) 0.068(3) Uani 1 1 d . . .
H34A H 0.1602 0.0440 0.0513 0.081 Uiso 1 1 calc R . .
H34B H 0.0747 0.0997 0.1195 0.081 Uiso 1 1 calc R . .
C16 C 0.2595(10) 0.6479(8) 0.7437(7) 0.063(3) Uani 1 1 d . A .
H16 H 0.3304 0.6688 0.6983 0.075 Uiso 1 1 calc R . .
C38 C 0.2804(9) -0.0573(7) 0.1397(6) 0.067(3) Uani 1 1 d . . .
H38A H 0.2818 -0.0751 0.0854 0.080 Uiso 1 1 calc R . .
H38B H 0.3501 -0.0138 0.1275 0.080 Uiso 1 1 calc R . .
C26 C 0.3937(11) 0.6499(10) 0.9346(7) 0.072(3) Uani 1 1 d . B .
C1 C 0.2068(10) 0.7036(8) 0.4384(6) 0.064(3) Uani 1 1 d . . .
C23 C 0.5625(11) 0.7021(10) 0.7772(7) 0.081(3) Uani 1 1 d . . .
H23 H 0.6201 0.7191 0.7228 0.097 Uiso 1 1 calc R . .
C21 C 0.5138(9) 0.8737(8) 0.7833(8) 0.056(3) Uani 1 1 d . . .
C6 C 0.1366(10) 0.6718(8) 0.3935(7) 0.071(3) Uani 1 1 d . . .
H6 H 0.0831 0.7120 0.3739 0.086 Uiso 1 1 calc R . .
C35 C 0.2524(11) 0.1503(8) 0.0753(7) 0.089(4) Uani 1 1 d . . .
H35A H 0.2486 0.1792 0.1250 0.107 Uiso 1 1 calc R . .
H35B H 0.3332 0.1241 0.0554 0.107 Uiso 1 1 calc R . .
C5 C 0.1460(12) 0.5799(11) 0.3777(8) 0.090(4) Uani 1 1 d . C .
C2 C 0.2815(11) 0.6421(9) 0.4703(7) 0.085(4) Uani 1 1 d . . .
H2 H 0.3259 0.6620 0.5031 0.102 Uiso 1 1 calc R . .
C42 C 0.0482(9) -0.0699(7) 0.2011(7) 0.073(3) Uani 1 1 d . . .
H42A H 0.0523 -0.1166 0.2493 0.087 Uiso 1 1 calc R . .
H42B H -0.0234 -0.0329 0.2220 0.087 Uiso 1 1 calc R . .
C40 C 0.4279(11) -0.1797(9) 0.1618(8) 0.095(4) Uani 1 1 d . . .
H40A H 0.4365 -0.1983 0.1066 0.114 Uiso 1 1 calc R . .
H40B H 0.4878 -0.1288 0.1520 0.114 Uiso 1 1 calc R . .
C7 C 0.1927(10) 0.8047(8) 0.4497(6) 0.058(3) Uani 1 1 d . . .
C25 C 0.4577(13) 0.5824(8) 0.8925(10) 0.085(4) Uani 1 1 d . . .
H25 H 0.4425 0.5190 0.9168 0.102 Uiso 1 1 calc R . .
C39 C 0.2997(10) -0.1439(8) 0.1972(7) 0.078(3) Uani 1 1 d . . .
H39A H 0.2390 -0.1925 0.2022 0.094 Uiso 1 1 calc R . .
H39B H 0.2881 -0.1294 0.2543 0.094 Uiso 1 1 calc R . .
C24 C 0.5452(13) 0.6088(10) 0.8138(10) 0.099(4) Uani 1 1 d . . .
H24 H 0.5926 0.5637 0.7853 0.119 Uiso 1 1 calc R . .
C32 C 0.0967(10) 0.1463(9) 0.3557(7) 0.083(3) Uani 1 1 d . . .
H32A H 0.0570 0.1055 0.4100 0.100 Uiso 1 1 calc R . .
H32B H 0.1846 0.1482 0.3472 0.100 Uiso 1 1 calc R . .
C3 C 0.2903(13) 0.5514(9) 0.4534(9) 0.106(4) Uani 1 1 d . . .
H3 H 0.3442 0.5112 0.4726 0.127 Uiso 1 1 calc R . .
C43 C 0.0277(11) -0.1201(9) 0.1352(8) 0.093(4) Uani 1 1 d . . .
H43A H 0.1046 -0.1466 0.1051 0.112 Uiso 1 1 calc R . .
H43B H 0.0039 -0.0751 0.0933 0.112 Uiso 1 1 calc R . .
C44 C -0.0721(14) -0.1994(9) 0.1733(11) 0.118(5) Uani 1 1 d . . .
H44A H -0.0768 -0.2322 0.1277 0.142 Uiso 1 1 calc R . .
H44B H -0.0484 -0.2443 0.2153 0.142 Uiso 1 1 calc R . .
C28 C 0.2971(17) 0.6249(10) 1.0198(11) 0.115(5) Uani 1 1 d . . .
C4 C 0.2217(15) 0.5193(10) 0.4093(10) 0.113(5) Uani 1 1 d . . .
H4 H 0.2259 0.4570 0.4005 0.136 Uiso 1 1 calc R . .
C31 C 0.0748(11) 0.1046(9) 0.2845(7) 0.090(4) Uani 1 1 d . . .
H31A H -0.0062 0.0734 0.3054 0.108 Uiso 1 1 calc R . .
H31B H 0.0756 0.1548 0.2376 0.108 Uiso 1 1 calc R . .
C33 C 0.0505(12) 0.2416(9) 0.3612(8) 0.110(4) Uani 1 1 d . . .
H33A H 0.0947 0.2838 0.3098 0.164 Uiso 1 1 calc R . .
H33B H 0.0625 0.2625 0.4103 0.164 Uiso 1 1 calc R . .
H33C H -0.0359 0.2410 0.3673 0.164 Uiso 1 1 calc R . .
C36 C 0.2358(12) 0.2242(9) 0.0052(8) 0.102(4) Uani 1 1 d . . .
H36A H 0.1489 0.2377 0.0188 0.122 Uiso 1 1 calc R . .
H36B H 0.2601 0.1991 -0.0484 0.122 Uiso 1 1 calc R . .
C37 C 0.3082(16) 0.3147(10) -0.0083(10) 0.144(6) Uani 1 1 d . . .
H37A H 0.3941 0.3019 -0.0199 0.217 Uiso 1 1 calc R . .
H37B H 0.2796 0.3432 0.0426 0.217 Uiso 1 1 calc R . .
H37C H 0.2971 0.3569 -0.0564 0.217 Uiso 1 1 calc R . .
C45 C -0.1923(17) -0.1656(11) 0.2143(11) 0.150(6) Uani 1 1 d . . .
H45A H -0.1906 -0.1393 0.2637 0.226 Uiso 1 1 calc R . .
H45B H -0.2522 -0.2169 0.2324 0.226 Uiso 1 1 calc R . .
H45C H -0.2140 -0.1180 0.1743 0.226 Uiso 1 1 calc R . .
C41 C 0.4564(13) -0.2611(11) 0.2196(9) 0.137(6) Uani 1 1 d . . .
H41A H 0.4415 -0.2451 0.2759 0.205 Uiso 1 1 calc R . .
H41B H 0.5415 -0.2760 0.1966 0.205 Uiso 1 1 calc R . .
H41C H 0.4048 -0.3146 0.2235 0.205 Uiso 1 1 calc R . .
N2 N 0.2924(7) 0.8482(5) 0.6937(5) 0.051(2) Uani 1 1 d . . .
H2A H 0.3341 0.8108 0.6606 0.061 Uiso 1 1 calc R . .
N4 N 0.1628(7) -0.0048(5) 0.1731(5) 0.056(2) Uani 1 1 d . . .
N1 N 0.2642(7) 0.8371(5) 0.4905(5) 0.060(2) Uani 1 1 d . . .
H1 H 0.3179 0.8007 0.5042 0.072 Uiso 1 1 calc R . .
N3 N 0.5588(7) 0.8984(5) 0.6978(5) 0.054(2) Uani 1 1 d . . .
H3A H 0.5835 0.8553 0.6665 0.065 Uiso 1 1 calc R . .
O2 O 0.1455(6) 0.8645(5) 0.8178(4) 0.0621(19) Uani 1 1 d . . .
O3 O 0.4836(6) 0.9333(5) 0.8314(4) 0.066(2) Uani 1 1 d . . .
O1 O 0.1209(6) 0.8557(5) 0.4231(4) 0.066(2) Uani 1 1 d . . .
F9 F 0.0003(12) 0.4763(9) 0.3665(8) 0.219(6) Uani 1 1 d . C .
O5 O 0.4475(7) 0.7542(4) 0.5677(4) 0.0644(19) Uani 1 1 d . . .
O4 O 0.6378(6) 0.7873(5) 0.5654(4) 0.073(2) Uani 1 1 d . . .
C46 C 0.5611(13) 0.7580(7) 0.5331(7) 0.061(3) Uani 1 1 d . . .
C47 C 0.6122(11) 0.7285(10) 0.4470(8) 0.118(5) Uani 1 1 d . . .
H47A H 0.5619 0.6774 0.4436 0.177 Uiso 1 1 calc R . .
H47B H 0.6949 0.7083 0.4392 0.177 Uiso 1 1 calc R . .
H47C H 0.6125 0.7807 0.4027 0.177 Uiso 1 1 calc R . .
O6 O 0.8621(8) 0.8726(6) 0.4257(5) 0.097(3) Uani 1 1 d . . .
O7 O 0.2374(16) 0.9558(8) 0.9320(6) 0.114(4) Uani 1 1 d . . .
C54A C 0.0519(15) 0.5783(13) 0.8753(10) 0.132(6) Uani 1 1 d . . .
H54A H -0.0194 0.5564 0.9201 0.158 Uiso 1 1 calc R . .
C55A C 0.0807(12) 0.6741(10) 0.8550(8) 0.099(4) Uani 1 1 d . . .
H55A H 0.0298 0.7157 0.8863 0.118 Uiso 1 1 calc R . .
C53A C 0.1218(17) 0.5178(11) 0.8335(12) 0.121(6) Uani 1 1 d . A .
H53A H 0.1025 0.4535 0.8469 0.145 Uiso 1 1 calc R . .
C52A C 0.2252(17) 0.5548(12) 0.7688(11) 0.095(7) Uani 1 1 d . . .
C48B C 0.0638(17) 0.5454(14) 0.3284(12) 0.128(5) Uiso 1 1 d . . .
H51A H 0.934(10) 0.880(7) 0.439(6) 0.09(4) Uiso 1 1 d . . .
H52 H 0.309(15) 0.948(11) 0.905(11) 0.16(9) Uiso 1 1 d . . .
H53 H 0.192(14) 0.939(11) 0.902(10) 0.16(8) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C52A C58B F14A 149(5) . .
C52A C58B F13B 137(4) . .
F14A C58B F13B 71(3) . .
C52A C58B F12A 128(4) . .
F14A C58B F12A 68(2) . .
F13B C58B F12A 67(2) . .
F13A C58A F12B 111.3(19) . .
F13A C58A F14B 111.3(18) . .
F12B C58A F14B 110.0(17) . .
F13A C58A C52A 116.2(16) . .
F12B C58A C52A 103.0(16) . .
F14B C58A C52A 104.5(16) . .
C12 C11 C8 121.1(8) . .
C12 C11 C10 120.2(9) . .
C8 C11 C10 118.7(9) . .
C23 C22 C27 118.1(10) . .
C23 C22 C21 124.7(11) . .
C27 C22 C21 117.2(11) . .
C16 C15 C55A 120.5(10) . .
C16 C15 C14 123.5(10) . .
C55A C15 C14 116.0(11) . .
N1 C9 C8 110.6(7) . .
C26 C27 C22 118.9(10) . .
C11 C12 C8 119.6(8) . 2_676
C11 C12 C13 119.3(9) . .
C8 C12 C13 121.0(9) 2_676 .
C31 C30 N4 117.1(8) . .
C11 C8 C12 119.3(8) . 2_676
C11 C8 C9 121.7(9) . .
C12 C8 C9 118.9(9) 2_676 .
N2 C10 C11 111.9(7) . .
O2 C14 N2 122.2(9) . .
O2 C14 C15 120.9(10) . .
N2 C14 C15 116.9(10) . .
N3 C13 C12 109.3(7) . .
C35 C34 N4 115.7(8) . .
C15 C16 C52A 116.0(12) . .
C39 C38 N4 117.1(8) . .
C25 C26 C27 122.3(11) . .
C25 C26 C28 121.2(13) . .
C27 C26 C28 116.5(13) . .
C2 C1 C6 119.4(10) . .
C2 C1 C7 124.9(11) . .
C6 C1 C7 115.7(11) . .
C24 C23 C22 122.0(11) . .
O3 C21 N3 121.5(9) . .
O3 C21 C22 121.2(10) . .
N3 C21 C22 117.2(11) . .
C1 C6 C5 119.8(11) . .
C36 C35 C34 111.8(10) . .
C4 C5 C6 120.2(11) . .
C4 C5 C48B 120.9(14) . .
C6 C5 C48B 118.8(14) . .
C3 C2 C1 119.9(11) . .
C43 C42 N4 117.0(9) . .
C41 C40 C39 113.6(10) . .
O1 C7 N1 121.5(10) . .
O1 C7 C1 122.5(10) . .
N1 C7 C1 116.0(10) . .
C26 C25 C24 119.0(11) . .
C38 C39 C40 111.0(9) . .
C25 C24 C23 119.7(12) . .
C33 C32 C31 113.8(10) . .
C4 C3 C2 121.2(12) . .
C42 C43 C44 113.1(10) . .
C45 C44 C43 112.9(12) . .
F4A C28 F5A 101.9(17) . .
F4A C28 F6A 51.0(12) . .
F5A C28 F6A 125.9(17) . .
F4A C28 F5B 130.2(19) . .
F5A C28 F5B 49.6(10) . .
F6A C28 F5B 108.0(16) . .
F4A C28 F6B 94.5(18) . .
F5A C28 F6B 108.6(18) . .
F6A C28 F6B 46.2(10) . .
F5B C28 F6B 67.2(14) . .
F4A C28 F4B 51.2(13) . .
F5A C28 F4B 60.1(10) . .
F6A C28 F4B 100.4(13) . .
F5B C28 F4B 108.1(13) . .
F6B C28 F4B 133.1(17) . .
F4A C28 C26 117.0(17) . .
F5A C28 C26 116.1(14) . .
F6A C28 C26 118.0(13) . .
F5B C28 C26 112.5(13) . .
F6B C28 C26 116.0(14) . .
F4B C28 C26 108.8(13) . .
C3 C4 C5 119.4(12) . .
C30 C31 C32 112.6(9) . .
C35 C36 C37 114.2(12) . .
C14 N2 C10 119.8(8) . .
C34 N4 C38 108.1(7) . .
C34 N4 C30 111.4(7) . .
C38 N4 C30 108.1(7) . .
C34 N4 C42 109.2(7) . .
C38 N4 C42 111.8(7) . .
C30 N4 C42 108.3(7) . .
C7 N1 C9 122.6(8) . .
C21 N3 C13 121.8(8) . .
O5 C46 O4 124.3(10) . .
O5 C46 C47 118.5(10) . .
O4 C46 C47 117.2(11) . .
C53A C54A C55A 121.9(14) . .
C15 C55A C54A 119.5(12) . .
C54A C53A C52A 115.8(15) . .
C58B C52A C16 123(4) . .
C58B C52A C53A 111(4) . .
C16 C52A C53A 126.1(15) . .
C58B C52A C58A 10(3) . .
C16 C52A C58A 113.8(15) . .
C53A C52A C58A 120.1(16) . .
F9 C48B F8B 129.7(18) . .
F9 C48B F7A 133(2) . .
F8B C48B F7A 42.3(13) . .
F9 C48B F8A 84.9(15) . .
F8B C48B F8A 61.1(12) . .
F7A C48B F8A 102.5(19) . .
F9 C48B F7B 89.2(15) . .
F8B C48B F7B 99.1(15) . .
F7A C48B F7B 58.7(14) . .
F8A C48B F7B 145.8(16) . .
F9 C48B C5 114.0(16) . .
F8B C48B C5 112.2(16) . .
F7A C48B C5 107.0(18) . .
F8A C48B C5 110.2(15) . .
F7B C48B C5 103.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F12A C58B 1.90(6) .
F14A C58B 1.73(6) .
F13B C58B 1.80(5) .
C58B C52A 0.79(5) .
F5B C28 1.343(18) .
F4B C28 1.417(18) .
F6A C28 1.312(17) .
F8B C48B 1.29(2) .
F7B C48B 1.47(2) .
F12B C58A 1.31(2) .
F13A C58A 1.24(2) .
F14B C58A 1.35(2) .
C58A C52A 1.68(2) .
F8A C48B 1.38(2) .
F7A C48B 1.30(2) .
F5A C28 1.30(2) .
F4A C28 1.29(2) .
F6B C28 1.36(2) .
C11 C12 1.388(12) .
C11 C8 1.396(12) .
C11 C10 1.533(12) .
C22 C23 1.372(13) .
C22 C27 1.398(13) .
C22 C21 1.488(13) .
C15 C16 1.334(13) .
C15 C55A 1.377(14) .
C15 C14 1.515(13) .
C9 N1 1.469(11) .
C9 C8 1.522(12) .
C27 C26 1.375(14) .
C12 C8 1.400(12) 2_676
C12 C13 1.514(11) .
C30 C31 1.490(12) .
C30 N4 1.526(11) .
C8 C12 1.400(12) 2_676
C10 N2 1.451(10) .
C14 O2 1.238(10) .
C14 N2 1.334(11) .
C13 N3 1.463(11) .
C34 C35 1.506(13) .
C34 N4 1.510(12) .
C16 C52A 1.363(17) .
C38 C39 1.499(13) .
C38 N4 1.522(11) .
C26 C25 1.357(14) .
C26 C28 1.486(18) .
C1 C2 1.377(14) .
C1 C6 1.380(13) .
C1 C7 1.497(14) .
C23 C24 1.371(15) .
C21 O3 1.237(11) .
C21 N3 1.336(11) .
C6 C5 1.386(15) .
C35 C36 1.499(14) .
C5 C4 1.376(16) .
C5 C48B 1.559(19) .
C2 C3 1.375(15) .
C42 C43 1.481(13) .
C42 N4 1.526(12) .
C40 C41 1.488(15) .
C40 C39 1.512(14) .
C7 O1 1.228(11) .
C7 N1 1.344(11) .
C25 C24 1.370(15) .
C32 C33 1.468(14) .
C32 C31 1.495(13) .
C3 C4 1.358(16) .
C43 C44 1.537(16) .
C44 C45 1.443(18) .
C36 C37 1.503(17) .
F9 C48B 1.203(18) .
O5 C46 1.241(12) .
O4 C46 1.271(11) .
C46 C47 1.489(14) .
C54A C53A 1.303(18) .
C54A C55A 1.386(17) .
C53A C52A 1.367(18) .
