#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220539.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_7220539
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            'C118 H186 Cl2 F6 N10 O16'
_chemical_formula_weight         2185.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 105.450(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.066(10)
_cell_length_b                   18.946(10)
_cell_length_c                   20.674(11)
_cell_measurement_reflns_used    1443
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.47
_cell_measurement_theta_min      2.31
_cell_volume                     6443(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep 3v.2'
_computing_publication_material  'Mercury 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1341
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26397
_diffrn_reflns_theta_full        19.68
_diffrn_reflns_theta_max         19.68
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         5697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0949
_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)+(0.1590P)²+33.9845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2479
_refine_ls_wR_factor_ref         0.3064
_reflns_number_gt                3086
_reflns_number_total             5697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra08747c2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7220539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C25A C 0.1687(9) 0.5345(8) 0.0563(7) 0.094(5) Uani 0.92 1 d P
H25A H 0.2099 0.5618 0.0876 0.113 Uiso 0.92 1 calc PR
H25B H 0.1954 0.5064 0.0292 0.113 Uiso 0.92 1 calc PR
C54 C 0.2884(8) 0.3631(8) 0.5151(6) 0.042(3) Uani 0.74 1 d P
Cl1 Cl 0.65726(14) 0.53138(14) 0.15195(13) 0.0613(8) Uani 1 1 d .
C5 C 0.3186(6) -0.1334(6) 0.5536(5) 0.049(3) Uani 1 1 d .
C4 C 0.3386(6) -0.0757(6) 0.5935(5) 0.054(3) Uani 1 1 d .
H4 H 0.3015 -0.0388 0.5887 0.064 Uiso 1 1 calc R
C6 C 0.3743(6) -0.1883(6) 0.5609(5) 0.057(3) Uani 1 1 d .
H6 H 0.3614 -0.2276 0.5331 0.068 Uiso 1 1 calc R
C1 C 0.4490(6) -0.1858(7) 0.6090(6) 0.068(3) Uani 1 1 d .
H1 H 0.4860 -0.2228 0.6148 0.082 Uiso 1 1 calc R
C2 C 0.4650(7) -0.1259(8) 0.6471(6) 0.066(3) Uani 1 1 d .
C3 C 0.4134(7) -0.0701(6) 0.6416(5) 0.060(3) Uani 1 1 d .
H3 H 0.4272 -0.0303 0.6686 0.072 Uiso 1 1 calc R
C7 C 0.2392(6) -0.1429(6) 0.5006(6) 0.051(3) Uani 1 1 d .
C9 C -0.0023(7) -0.0279(5) 0.2153(5) 0.058(3) Uani 1 1 d .
C11 C -0.1065(10) -0.0592(7) 0.0935(7) 0.094(4) Uani 1 1 d .
C10 C -0.1362(7) -0.0515(6) 0.1476(7) 0.079(4) Uani 1 1 d .
H10 H -0.1917 -0.0557 0.1433 0.095 Uiso 1 1 calc R
C14 C 0.0589(7) -0.0117(5) 0.2801(5) 0.055(3) Uani 1 1 d .
C12 C -0.0837(7) -0.0375(6) 0.2085(6) 0.068(3) Uani 1 1 d .
H12 H -0.1035 -0.0343 0.2462 0.082 Uiso 1 1 calc R
C8 C 0.0263(8) -0.0355(7) 0.1582(6) 0.083(4) Uani 1 1 d .
H8 H 0.0814 -0.0301 0.1617 0.099 Uiso 1 1 calc R
C13 C -0.0262(11) -0.0507(8) 0.0976(7) 0.106(5) Uani 1 1 d .
H13 H -0.0073 -0.0551 0.0595 0.127 Uiso 1 1 calc R
O1 O 0.1317(5) -0.0096(4) 0.2836(3) 0.078(2) Uani 1 1 d .
N1 N 0.0313(4) 0.0014(4) 0.3339(4) 0.050(2) Uani 1 1 d .
H1A H -0.0199 -0.0020 0.3305 0.061 Uiso 1 1 calc R
N2 N 0.1601(5) 0.4006(5) 0.1928(4) 0.061(2) Uani 1 1 d .
C16 C 0.0879(6) 0.3549(6) 0.1617(6) 0.070(3) Uani 1 1 d .
H16A H 0.0466 0.3839 0.1324 0.084 Uiso 1 1 calc R
H16B H 0.0656 0.3373 0.1972 0.084 Uiso 1 1 calc R
C15 C 0.1057(7) 0.2915(6) 0.1213(6) 0.080(4) Uani 1 1 d .
H15A H 0.1433 0.3057 0.0958 0.096 Uiso 1 1 calc R
H15B H 0.1310 0.2542 0.1518 0.096 Uiso 1 1 calc R
C19 C 0.1338(6) 0.4513(6) 0.2401(5) 0.071(3) Uani 1 1 d .
H19A H 0.0873 0.4779 0.2143 0.085 Uiso 1 1 calc R
H19B H 0.1157 0.4238 0.2729 0.085 Uiso 1 1 calc R
C20 C 0.1973(7) 0.5032(7) 0.2774(6) 0.086(4) Uani 1 1 d .
H20A H 0.2121 0.5343 0.2453 0.103 Uiso 1 1 calc R
H20B H 0.2456 0.4776 0.3010 0.103 Uiso 1 1 calc R
C21 C 0.1669(8) 0.5481(8) 0.3282(6) 0.105(5) Uani 1 1 d .
H21A H 0.1191 0.5744 0.3046 0.126 Uiso 1 1 calc R
H21B H 0.1515 0.5171 0.3601 0.126 Uiso 1 1 calc R
C22 C 0.2312(10) 0.5986(9) 0.3654(8) 0.148(7) Uani 1 1 d .
H22A H 0.2793 0.5728 0.3875 0.222 Uiso 1 1 calc R
H22B H 0.2116 0.6239 0.3982 0.222 Uiso 1 1 calc R
H22C H 0.2438 0.6315 0.3343 0.222 Uiso 1 1 calc R
C18 C 0.0281(7) 0.2641(7) 0.0737(6) 0.085(4) Uani 1 1 d .
H18A H -0.0147 0.2636 0.0966 0.102 Uiso 1 1 calc R
H18B H 0.0115 0.2959 0.0358 0.102 Uiso 1 1 calc R
C23 C 0.1881(6) 0.4414(6) 0.1395(5) 0.064(3) Uani 1 1 d .
H23A H 0.2336 0.4710 0.1619 0.077 Uiso 1 1 calc R
H23B H 0.2080 0.4078 0.1121 0.077 Uiso 1 1 calc R
C24 C 0.1264(8) 0.4862(7) 0.0948(7) 0.093(4) Uani 1 1 d .
H24A H 0.0981 0.5139 0.1210 0.111 Uiso 1 1 calc R
H24B H 0.0868 0.4570 0.0639 0.111 Uiso 1 1 calc R
C26 C 0.1133(12) 0.5799(12) 0.0150(10) 0.194(9) Uani 1 1 d .
H26A H 0.1097 0.6227 0.0389 0.291 Uiso 1 1 calc R
H26B H 0.0609 0.5577 0.0019 0.291 Uiso 1 1 calc R
H26C H 0.1310 0.5906 -0.0242 0.291 Uiso 1 1 calc R
C27 C 0.2310(6) 0.3566(6) 0.2311(6) 0.079(4) Uani 1 1 d .
H27A H 0.2770 0.3877 0.2480 0.095 Uiso 1 1 calc R
H27B H 0.2456 0.3241 0.2000 0.095 Uiso 1 1 calc R
N3 N 0.7305(4) 0.2140(4) 0.2416(4) 0.055(2) Uani 1 1 d .
C41 C 0.7565(6) 0.2211(6) 0.3175(5) 0.056(3) Uani 1 1 d .
H41A H 0.7087 0.2169 0.3341 0.067 Uiso 1 1 calc R
H41B H 0.7923 0.1820 0.3358 0.067 Uiso 1 1 calc R
C39 C 0.8798(6) 0.1829(6) 0.2448(5) 0.069(3) Uani 1 1 d .
H39A H 0.8996 0.1964 0.2916 0.083 Uiso 1 1 calc R
H39B H 0.8671 0.1329 0.2431 0.083 Uiso 1 1 calc R
C40 C 0.8028(6) 0.2247(6) 0.2122(5) 0.068(3) Uani 1 1 d .
H40A H 0.8165 0.2744 0.2151 0.081 Uiso 1 1 calc R
H40B H 0.7857 0.2124 0.1650 0.081 Uiso 1 1 calc R
C42 C 0.7994(6) 0.2890(6) 0.3435(5) 0.066(3) Uani 1 1 d .
H42A H 0.7667 0.3287 0.3221 0.080 Uiso 1 1 calc R
H42B H 0.8510 0.2910 0.3322 0.080 Uiso 1 1 calc R
C32 C 0.5912(6) 0.2656(6) 0.2322(5) 0.066(3) Uani 1 1 d .
H32A H 0.5999 0.2894 0.2750 0.079 Uiso 1 1 calc R
H32B H 0.5780 0.2167 0.2384 0.079 Uiso 1 1 calc R
C31 C 0.6684(6) 0.2683(6) 0.2102(5) 0.063(3) Uani 1 1 d .
H31A H 0.6548 0.2626 0.1619 0.076 Uiso 1 1 calc R
H31B H 0.6925 0.3147 0.2206 0.076 Uiso 1 1 calc R
C34 C 0.4416(6) 0.2940(7) 0.2031(6) 0.093(4) Uani 1 1 d .
H34A H 0.4264 0.2452 0.2035 0.140 Uiso 1 1 calc R
H34B H 0.3993 0.3195 0.1719 0.140 Uiso 1 1 calc R
H34C H 0.4495 0.3136 0.2472 0.140 Uiso 1 1 calc R
C43 C 0.8140(7) 0.2946(6) 0.4186(6) 0.075(3) Uani 1 1 d .
H43A H 0.7620 0.2948 0.4293 0.090 Uiso 1 1 calc R
H43B H 0.8437 0.2532 0.4395 0.090 Uiso 1 1 calc R
C35 C 0.6977(6) 0.1404(6) 0.2266(5) 0.061(3) Uani 1 1 d .
H35A H 0.6565 0.1328 0.2504 0.074 Uiso 1 1 calc R
H35B H 0.7415 0.1074 0.2446 0.074 Uiso 1 1 calc R
C36 C 0.6612(9) 0.1229(7) 0.1536(6) 0.109(5) Uani 1 1 d .
H36A H 0.7043 0.1148 0.1319 0.131 Uiso 1 1 calc R
H36B H 0.6286 0.1622 0.1313 0.131 Uiso 1 1 calc R
C33 C 0.5200(6) 0.2998(6) 0.1820(6) 0.076(3) Uani 1 1 d .
H33A H 0.5127 0.2774 0.1387 0.091 Uiso 1 1 calc R
H33B H 0.5322 0.3492 0.1773 0.091 Uiso 1 1 calc R
C44 C 0.8609(7) 0.3598(7) 0.4481(6) 0.096(4) Uani 1 1 d .
H44A H 0.9107 0.3619 0.4348 0.144 Uiso 1 1 calc R
H44B H 0.8731 0.3580 0.4962 0.144 Uiso 1 1 calc R
H44C H 0.8289 0.4010 0.4320 0.144 Uiso 1 1 calc R
C45 C 0.9443(6) 0.1959(6) 0.2100(6) 0.078(3) Uani 1 1 d .
H45A H 0.9277 0.1741 0.1661 0.093 Uiso 1 1 calc R
H45B H 0.9477 0.2463 0.2033 0.093 Uiso 1 1 calc R
C46 C 1.0258(7) 0.1701(6) 0.2442(6) 0.086(4) Uani 1 1 d .
H46A H 1.0480 0.1980 0.2836 0.129 Uiso 1 1 calc R
H46B H 1.0603 0.1737 0.2145 0.129 Uiso 1 1 calc R
H46C H 1.0226 0.1217 0.2569 0.129 Uiso 1 1 calc R
C47 C 0.0955(5) -0.1137(5) 0.4663(5) 0.054(3) Uani 1 1 d .
H47A H 0.0714 -0.1591 0.4709 0.064 Uiso 1 1 calc R
H47B H 0.0995 -0.1093 0.4205 0.064 Uiso 1 1 calc R
C48 C 0.0869(5) 0.0216(6) 0.3987(5) 0.054(3) Uani 1 1 d .
H48A H 0.1026 0.0707 0.3975 0.065 Uiso 1 1 calc R
H48B H 0.1357 -0.0071 0.4077 0.065 Uiso 1 1 calc R
F1 F 0.5390(4) -0.1231(4) 0.6940(3) 0.092(2) Uani 1 1 d .
F2 F -0.1605(5) -0.0741(5) 0.0327(4) 0.129(3) Uani 1 1 d .
N4 N 0.1755(4) -0.1088(4) 0.5127(4) 0.052(2) Uani 1 1 d .
H4A H 0.1824 -0.0838 0.5485 0.062 Uiso 1 1 calc R
C52 C 0.2225(7) 0.2538(6) 0.5047(5) 0.056(3) Uani 1 1 d .
H52 H 0.2242 0.2056 0.5135 0.068 Uiso 1 1 calc R
C49 C 0.2203(9) 0.3967(7) 0.4823(6) 0.081(4) Uani 1 1 d .
H49 H 0.2201 0.4451 0.4749 0.097 Uiso 1 1 calc R
C51 C 0.1509(6) 0.2847(6) 0.4708(5) 0.054(3) Uani 1 1 d .
C53 C 0.2928(7) 0.2939(8) 0.5261(5) 0.072(3) Uani 1 1 d .
H53 H 0.3420 0.2727 0.5477 0.087 Uiso 1 1 calc R
C50 C 0.1497(7) 0.3568(7) 0.4598(5) 0.070(3) Uani 1 1 d .
H50 H 0.1015 0.3788 0.4371 0.084 Uiso 1 1 calc R
F3 F 0.3572(4) 0.4017(4) 0.5368(4) 0.108(2) Uani 1 1 d .
C55 C 0.0744(7) 0.2445(7) 0.4418(6) 0.062(3) Uani 1 1 d .
O3 O 0.0166(4) 0.2694(4) 0.3973(4) 0.073(2) Uani 1 1 d .
N5 N 0.0671(5) 0.1797(5) 0.4656(4) 0.057(2) Uani 1 1 d .
H5 H 0.1048 0.1636 0.4986 0.069 Uiso 1 1 calc R
C57 C 0.0442(5) 0.0108(6) 0.4530(5) 0.046(3) Uani 1 1 d .
C56 C 0.0000(5) 0.0667(5) 0.4697(4) 0.044(3) Uani 1 1 d .
C60 C -0.0035(5) 0.1363(5) 0.4362(5) 0.052(3) Uani 1 1 d .
H60A H -0.0073 0.1291 0.3890 0.062 Uiso 1 1 calc R
H60B H -0.0521 0.1611 0.4393 0.062 Uiso 1 1 calc R
C59 C 0.0433(5) -0.0551(6) 0.4817(5) 0.049(3) Uani 1 1 d .
O4 O 0.2341(4) -0.1783(4) 0.4506(4) 0.064(2) Uani 1 1 d .
O5 O 0.6880(5) 0.3921(4) 0.0752(4) 0.100(3) Uani 1 1 d .
O6 O 0.7706(7) 0.4321(5) 0.2521(5) 0.135(4) Uani 1 1 d .
C75 C 0.2174(8) 0.3143(7) 0.2897(7) 0.109(5) Uani 1 1 d .
H75A H 0.1671 0.2880 0.2746 0.131 Uiso 1 1 calc R
H75B H 0.2113 0.3467 0.3244 0.131 Uiso 1 1 calc R
C77 C 0.0380(8) 0.1911(8) 0.0486(7) 0.112(5) Uani 1 1 d .
H77A H 0.0808 0.1912 0.0264 0.168 Uiso 1 1 calc R
H77B H -0.0119 0.1765 0.0175 0.168 Uiso 1 1 calc R
H77C H 0.0515 0.1588 0.0857 0.168 Uiso 1 1 calc R
Cl2 Cl 0.87451(19) 0.38361(19) 0.1564(2) 0.1139(14) Uani 1 1 d .
O10 O 0.0037(5) 0.3794(5) 0.3058(5) 0.122(3) Uani 1 1 d .
C76 C 0.2913(9) 0.2592(12) 0.3223(10) 0.192(10) Uani 1 1 d .
C100 C 0.6077(15) 0.0563(9) 0.1473(8) 0.199(12) Uani 1 1 d .
H10A H 0.6434 0.0159 0.1499 0.238 Uiso 1 1 calc R
H10B H 0.5875 0.0547 0.1869 0.238 Uiso 1 1 calc R
C101 C 0.5479(13) 0.0463(13) 0.0979(18) 0.265(16) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C26 C25A C24 110.8(13) . .
C53 C54 C49 123.8(11) . .
C53 C54 F3 118.1(13) . .
C49 C54 F3 118.0(13) . .
C4 C5 C6 118.9(10) . .
C4 C5 C7 124.6(10) . .
C6 C5 C7 116.4(10) . .
C5 C4 C3 121.8(10) . .
C5 C6 C1 121.3(10) . .
C2 C1 C6 116.4(10) . .
C3 C2 C1 124.9(10) . .
C3 C2 F1 118.7(12) . .
C1 C2 F1 116.4(12) . .
C2 C3 C4 116.6(10) . .
O4 C7 N4 123.0(9) . .
O4 C7 C5 122.0(10) . .
N4 C7 C5 114.9(10) . .
C12 C9 C8 118.2(10) . .
C12 C9 C14 124.4(10) . .
C8 C9 C14 117.3(11) . .
C10 C11 C13 122.0(12) . .
C10 C11 F2 118.1(14) . .
C13 C11 F2 119.9(14) . .
C11 C10 C12 119.0(12) . .
O1 C14 N1 121.2(10) . .
O1 C14 C9 121.0(10) . .
N1 C14 C9 117.8(10) . .
C10 C12 C9 121.3(11) . .
C13 C8 C9 120.4(12) . .
C11 C13 C8 119.1(12) . .
C14 N1 C48 121.3(8) . .
C16 N2 C27 111.0(8) . .
C16 N2 C19 106.9(8) . .
C27 N2 C19 110.1(8) . .
C16 N2 C23 111.3(8) . .
C27 N2 C23 107.3(8) . .
C19 N2 C23 110.3(8) . .
N2 C16 C15 115.1(8) . .
C18 C15 C16 110.8(10) . .
C20 C19 N2 116.4(9) . .
C19 C20 C21 112.3(10) . .
C22 C21 C20 111.5(12) . .
C77 C18 C15 112.3(11) . .
C24 C23 N2 115.8(8) . .
C23 C24 C25A 108.5(10) . .
N2 C27 C75 116.0(9) . .
C31 N3 C35 111.5(7) . .
C31 N3 C41 111.5(8) . .
C35 N3 C41 106.5(7) . .
C31 N3 C40 106.9(7) . .
C35 N3 C40 109.7(8) . .
C41 N3 C40 110.8(7) . .
C42 C41 N3 115.1(8) . .
C45 C39 C40 111.2(9) . .
N3 C40 C39 116.6(8) . .
C41 C42 C43 111.0(9) . .
C31 C32 C33 112.7(9) . .
N3 C31 C32 115.0(8) . .
C44 C43 C42 113.3(10) . .
N3 C35 C36 116.2(9) . .
C35 C36 C100 110.0(11) . .
C32 C33 C34 112.4(9) . .
C46 C45 C39 116.2(9) . .
N4 C47 C59 108.6(8) . .
N1 C48 C57 108.6(7) . .
C7 N4 C47 120.8(8) . .
C51 C52 C53 120.5(10) . .
C54 C49 C50 117.9(11) . .
C52 C51 C50 118.6(10) . .
C52 C51 C55 123.7(11) . .
C50 C51 C55 117.7(11) . .
C54 C53 C52 118.7(11) . .
C51 C50 C49 120.5(11) . .
O3 C55 N5 119.0(10) . .
O3 C55 C51 122.6(11) . .
N5 C55 C51 118.4(11) . .
C55 N5 C60 120.8(8) . .
C59 C57 C56 120.7(9) . .
C59 C57 C48 120.4(10) . .
C56 C57 C48 118.8(10) . .
C57 C56 C59 118.5(9) . 3_556
C57 C56 C60 121.1(9) . .
C59 C56 C60 120.3(10) 3_556 .
N5 C60 C56 112.5(8) . .
C57 C59 C56 120.8(9) . 3_556
C57 C59 C47 119.9(10) . .
C56 C59 C47 119.1(10) 3_556 .
C27 C75 C76 113.5(12) . .
C101 C100 C36 121.9(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C25A C26 1.39(2) .
C25A C24 1.517(16) .
C54 C53 1.329(16) .
C54 C49 1.340(16) .
C54 F3 1.355(12) .
C5 C4 1.358(13) .
C5 C6 1.390(13) .
C5 C7 1.510(14) .
C4 C3 1.397(13) .
C6 C1 1.394(13) .
C1 C2 1.366(15) .
C2 C3 1.362(14) .
C2 F1 1.373(12) .
C7 O4 1.215(11) .
C7 N4 1.344(12) .
C9 C12 1.370(14) .
C9 C8 1.399(14) .
C9 C14 1.494(14) .
C11 C10 1.352(16) .
C11 C13 1.361(17) .
C11 F2 1.375(14) .
C10 C12 1.364(14) .
C14 O1 1.226(11) .
C14 N1 1.343(12) .
C8 C13 1.363(16) .
N1 C48 1.470(11) .
N2 C16 1.502(12) .
N2 C27 1.508(12) .
N2 C19 1.523(12) .
N2 C23 1.523(12) .
C16 C15 1.539(14) .
C15 C18 1.515(15) .
C19 C20 1.513(14) .
C20 C21 1.544(16) .
C21 C22 1.505(18) .
C18 C77 1.504(16) .
C23 C24 1.472(14) .
C27 C75 1.522(15) .
N3 C31 1.496(11) .
N3 C35 1.504(12) .
N3 C41 1.519(11) .
N3 C40 1.526(12) .
C41 C42 1.507(13) .
C39 C45 1.486(13) .
C39 C40 1.529(13) .
C42 C43 1.511(14) .
C32 C31 1.504(13) .
C32 C33 1.516(13) .
C34 C33 1.518(14) .
C43 C44 1.510(15) .
C35 C36 1.509(15) .
C36 C100 1.54(2) .
C45 C46 1.466(14) .
C47 N4 1.448(11) .
C47 C59 1.509(13) .
C48 C57 1.507(12) .
C52 C51 1.368(13) .
C52 C53 1.388(14) .
C49 C50 1.392(15) .
C51 C50 1.384(14) .
C51 C55 1.492(14) .
C55 O3 1.248(12) .
C55 N5 1.341(12) .
N5 C60 1.451(11) .
C57 C59 1.385(13) .
C57 C56 1.396(13) .
C56 C59 1.414(13) 3_556
C56 C60 1.485(13) .
C59 C56 1.414(13) 3_556
C75 C76 1.638(19) .
C100 C101 1.25(2) .
