#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/26/4102676.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_4102676
loop_
_publ_author_name
'Bo Qin'
'Changliang Ren'
'Ruijuan Ye'
'Chang Sun'
'Khalid Chiad'
'Xiuying Chen'
'Zhao Li'
'Feng Xue'
'Haibin Su'
'Gregory A. Chass'
'Huaqiang Zeng'
_publ_section_title
;
 Persistently Folded Circular Aromatic Amide Pentamers Containing
 Modularly Tunable Cation-Binding Cavities with High Ion Selectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9564
_journal_page_last               9566
_journal_paper_doi               10.1021/ja1035804
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C69.5 H99 B0 Cs N6 O14.5'
_chemical_formula_weight         1383.46
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.896(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.379(3)
_cell_length_b                   18.199(3)
_cell_length_c                   22.994(4)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.50
_cell_measurement_theta_min      2.22
_cell_volume                     7085(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.1314
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46668
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         16291
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1403P)²+21.3620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2854
_reflns_number_gt                9097
_reflns_number_total             16291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1035804_si_001_3.cif
_cod_data_source_block           Cs-4a
_cod_original_formula_sum        'C69.50 H99 B0 Cs N6 O14.50'
_cod_database_code               4102676
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.21862(3) 0.57201(2) 0.18309(2) 0.03146(16) Uani 1 1 d . . .
O1 O 0.3195(4) 0.4263(4) 0.1799(3) 0.072(2) Uani 1 1 d D A .
C1 C 0.3765(5) 0.3828(4) 0.2217(3) 0.049(2) Uani 1 1 d D . .
C2 C 0.4559(5) 0.3943(5) 0.2331(4) 0.052(2) Uani 1 1 d D A .
C3 C 0.5110(5) 0.3466(5) 0.2750(4) 0.055(2) Uani 1 1 d D . .
H3 H 0.5655 0.3528 0.2835 0.066 Uiso 1 1 calc R A .
C4 C 0.4877(5) 0.2906(5) 0.3045(4) 0.057(3) Uani 1 1 d D A .
H4 H 0.5263 0.2576 0.3312 0.068 Uiso 1 1 calc R . .
C5 C 0.4098(5) 0.2815(5) 0.2959(4) 0.055(2) Uani 1 1 d D . .
H5 H 0.3949 0.2450 0.3186 0.066 Uiso 1 1 calc R A .
C6 C 0.3539(5) 0.3268(5) 0.2535(4) 0.059(3) Uani 1 1 d D A .
N1 N 0.2665(7) 0.3367(5) 0.2359(4) 0.138(7) Uani 1 1 d D . .
H1 H 0.2407 0.3745 0.2135 0.166 Uiso 1 1 calc R A .
C7 C 0.2326(8) 0.2883(5) 0.2548(5) 0.099(5) Uani 1 1 d D A .
O2 O 0.2579(4) 0.2315(3) 0.2838(3) 0.0572(17) Uani 1 1 d D . .
O3 O 0.1261(5) 0.4129(3) 0.1595(3) 0.070(2) Uani 1 1 d D A .
C11 C 0.0961(5) 0.3732(4) 0.1961(3) 0.050(2) Uani 1 1 d D . .
C12 C 0.1411(5) 0.3185(5) 0.2367(4) 0.054(2) Uani 1 1 d D A .
C13 C 0.1072(6) 0.2803(6) 0.2720(4) 0.061(3) Uani 1 1 d D . .
H13 H 0.1366 0.2427 0.2998 0.074 Uiso 1 1 calc R A .
C14 C 0.0315(6) 0.2959(5) 0.2676(5) 0.065(3) Uani 1 1 d D A .
H14 H 0.0099 0.2685 0.2923 0.078 Uiso 1 1 calc R . .
C15 C -0.0127(5) 0.3498(5) 0.2283(4) 0.057(3) Uani 1 1 d D . .
H15 H -0.0643 0.3607 0.2260 0.069 Uiso 1 1 calc R A .
C16 C 0.0197(6) 0.3886(4) 0.1918(4) 0.056(3) Uani 1 1 d D A .
N2 N -0.0081(6) 0.4555(6) 0.1517(5) 0.133(6) Uani 1 1 d D . .
H2 H 0.0249 0.4842 0.1430 0.159 Uiso 1 1 calc R A .
C17 C -0.0796(6) 0.4687(7) 0.1315(5) 0.085(4) Uani 1 1 d D A .
O4 O -0.1353(3) 0.4322(3) 0.1352(3) 0.0474(15) Uani 1 1 d D . .
O5 O 0.0405(3) 0.5780(5) 0.1084(3) 0.081(3) Uani 1 1 d D A .
C21 C -0.0361(5) 0.5931(5) 0.0867(3) 0.058(3) Uani 1 1 d D . .
C22 C -0.0920(5) 0.5473(4) 0.0943(4) 0.046(2) Uani 1 1 d D A .
C23 C -0.1714(5) 0.5671(4) 0.0694(4) 0.043(2) Uani 1 1 d D . .
H23 H -0.2094 0.5349 0.0741 0.052 Uiso 1 1 calc R A .
C24 C -0.1952(4) 0.6322(5) 0.0385(4) 0.043(2) Uani 1 1 d D A .
H24 H -0.2497 0.6446 0.0220 0.051 Uiso 1 1 calc R . .
C25 C -0.1424(5) 0.6800(5) 0.0305(4) 0.047(2) Uani 1 1 d D . .
H25 H -0.1594 0.7256 0.0094 0.056 Uiso 1 1 calc R A .
C26 C -0.0640(5) 0.6603(6) 0.0540(4) 0.065(4) Uani 1 1 d D A .
N3 N 0.0095(6) 0.6958(6) 0.0527(4) 0.137(7) Uani 1 1 d D . .
H3A H 0.0553 0.6732 0.0691 0.164 Uiso 1 1 calc R A .
C27 C 0.0045(8) 0.7571(7) 0.0282(5) 0.103(6) Uani 1 1 d D A .
O6 O -0.0566(4) 0.7950(4) -0.0004(3) 0.0616(18) Uani 1 1 d D . .
O7 O 0.1672(5) 0.6702(3) 0.0617(3) 0.066(2) Uani 1 1 d D A .
C31 C 0.1627(5) 0.7452(4) 0.0500(3) 0.047(2) Uani 1 1 d D . .
C32 C 0.0938(5) 0.7835(5) 0.0375(4) 0.052(2) Uani 1 1 d D A .
C33 C 0.0933(5) 0.8585(5) 0.0286(5) 0.056(2) Uani 1 1 d D . .
H33 H 0.0464 0.8856 0.0213 0.068 Uiso 1 1 calc R A .
C34 C 0.1599(5) 0.8948(5) 0.0301(4) 0.053(2) Uani 1 1 d D A .
H34 H 0.1583 0.9464 0.0236 0.064 Uiso 1 1 calc R . .
C35 C 0.2277(5) 0.8570(4) 0.0407(5) 0.053(2) Uani 1 1 d D . .
H35 H 0.2733 0.8821 0.0413 0.064 Uiso 1 1 calc R A .
C36 C 0.2301(6) 0.7818(5) 0.0508(5) 0.067(4) Uani 1 1 d D A .
N4 N 0.2969(7) 0.7263(6) 0.0732(4) 0.173(10) Uani 1 1 d D . .
H4A H 0.2931 0.6845 0.0912 0.207 Uiso 1 1 calc R A .
C37 C 0.3576(9) 0.7437(6) 0.0645(5) 0.115(7) Uani 1 1 d D A .
O8 O 0.3677(4) 0.7961(4) 0.0337(3) 0.0583(17) Uani 1 1 d D . .
O9 O 0.3490(4) 0.5964(5) 0.1377(3) 0.080(3) Uani 1 1 d D A .
C41 C 0.4156(5) 0.6158(6) 0.1314(4) 0.062(3) Uani 1 1 d D . .
C42 C 0.4220(5) 0.6793(5) 0.1002(4) 0.054(2) Uani 1 1 d D A .
C43 C 0.4921(6) 0.6971(5) 0.0952(4) 0.057(3) Uani 1 1 d D . .
H43 H 0.4952 0.7405 0.0732 0.068 Uiso 1 1 calc R A .
C44 C 0.5579(6) 0.6533(6) 0.1216(5) 0.063(3) Uani 1 1 d D A .
H44 H 0.6060 0.6670 0.1182 0.075 Uiso 1 1 calc R . .
C45 C 0.5541(5) 0.5899(6) 0.1528(4) 0.061(3) Uani 1 1 d D . .
H45 H 0.5993 0.5595 0.1710 0.073 Uiso 1 1 calc R A .
C46 C 0.4835(6) 0.5710(5) 0.1572(5) 0.067(4) Uani 1 1 d D A .
N5 N 0.4579(6) 0.5071(7) 0.1864(4) 0.171(10) Uani 1 1 d D . .
H5A H 0.4112 0.5076 0.1887 0.206 Uiso 1 1 calc R A .
C47 C 0.5019(7) 0.4545(8) 0.2070(5) 0.101(5) Uani 1 1 d D A .
O10 O 0.5718(4) 0.4480(4) 0.2118(3) 0.066(2) Uani 1 1 d D . .
C1M C 0.2978(7) 0.4030(6) 0.1155(4) 0.068(3) Uani 1 1 d . . .
H1M1 H 0.3455 0.3972 0.1066 0.101 Uiso 1 1 calc R A .
H1M2 H 0.2633 0.4399 0.0870 0.101 Uiso 1 1 calc R . .
H1M3 H 0.2699 0.3559 0.1090 0.101 Uiso 1 1 calc R . .
C2M C 0.0995(7) 0.3870(5) 0.0952(4) 0.060(3) Uani 1 1 d . . .
H2M1 H 0.1111 0.3345 0.0952 0.090 Uiso 1 1 calc R A .
H2M2 H 0.1269 0.4141 0.0730 0.090 Uiso 1 1 calc R . .
H2M3 H 0.0424 0.3949 0.0740 0.090 Uiso 1 1 calc R . .
C4M C 0.1529(6) 0.6238(5) 0.0077(4) 0.051(2) Uani 1 1 d . . .
H4M1 H 0.1040 0.6393 -0.0268 0.076 Uiso 1 1 calc R A .
H4M2 H 0.1477 0.5727 0.0190 0.076 Uiso 1 1 calc R . .
H4M3 H 0.1971 0.6279 -0.0058 0.076 Uiso 1 1 calc R . .
N6 N 0.6808(3) 0.3205(3) 0.1315(3) 0.0365(15) Uani 1 1 d D . .
C51 C 0.6702(5) 0.3655(4) 0.0731(4) 0.0402(19) Uani 1 1 d D . .
H51A H 0.6343 0.3383 0.0356 0.048 Uiso 1 1 calc R . .
H51B H 0.7220 0.3693 0.0695 0.048 Uiso 1 1 calc R . .
C52 C 0.6375(5) 0.4426(4) 0.0711(4) 0.0407(19) Uani 1 1 d D . .
H52A H 0.6768 0.4737 0.1036 0.049 Uiso 1 1 calc R . .
H52B H 0.5891 0.4408 0.0802 0.049 Uiso 1 1 calc R . .
C53 C 0.6184(5) 0.4754(4) 0.0060(4) 0.046(2) Uani 1 1 d D . .
H53A H 0.6661 0.4726 -0.0041 0.055 Uiso 1 1 calc R . .
H53B H 0.5766 0.4456 -0.0257 0.055 Uiso 1 1 calc R . .
C54 C 0.5916(5) 0.5534(4) 0.0006(4) 0.049(2) Uani 1 1 d DU . .
H54A H 0.5470 0.5573 0.0137 0.073 Uiso 1 1 calc R . .
H54B H 0.5750 0.5697 -0.0433 0.073 Uiso 1 1 calc R . .
H54C H 0.6351 0.5844 0.0278 0.073 Uiso 1 1 calc R . .
C55 C 0.7337(5) 0.3629(5) 0.1899(4) 0.046(2) Uani 1 1 d D . .
H55A H 0.7803 0.3809 0.1827 0.055 Uiso 1 1 calc R . .
H55B H 0.7042 0.4065 0.1947 0.055 Uiso 1 1 calc R . .
C56 C 0.7624(7) 0.3203(5) 0.2512(4) 0.066(3) Uani 1 1 d D . .
H56A H 0.7171 0.2952 0.2558 0.080 Uiso 1 1 calc R . .
H56B H 0.8004 0.2822 0.2503 0.080 Uiso 1 1 calc R . .
C57 C 0.8015(10) 0.3702(7) 0.3067(5) 0.113(6) Uani 1 1 d D . .
H57A H 0.8474 0.3942 0.3022 0.135 Uiso 1 1 calc R . .
H57B H 0.7638 0.4091 0.3064 0.135 Uiso 1 1 calc R . .
C58 C 0.8288(14) 0.3313(9) 0.3682(6) 0.202(13) Uani 1 1 d DU . .
H58A H 0.8445 0.2811 0.3630 0.303 Uiso 1 1 calc R . .
H58B H 0.7859 0.3298 0.3834 0.303 Uiso 1 1 calc R . .
H58C H 0.8742 0.3574 0.3989 0.303 Uiso 1 1 calc R . .
C59 C 0.6027(4) 0.3075(5) 0.1376(4) 0.044(2) Uani 1 1 d D . .
H59A H 0.6115 0.2720 0.1723 0.053 Uiso 1 1 calc R . .
H59B H 0.5854 0.3543 0.1500 0.053 Uiso 1 1 calc R . .
C60 C 0.5362(4) 0.2788(5) 0.0792(4) 0.049(2) Uani 1 1 d D . .
H60A H 0.5531 0.2334 0.0643 0.059 Uiso 1 1 calc R . .
H60B H 0.5222 0.3159 0.0450 0.059 Uiso 1 1 calc R . .
C61 C 0.4647(5) 0.2628(6) 0.0953(5) 0.071(3) Uani 1 1 d D . .
H61A H 0.4791 0.2249 0.1287 0.085 Uiso 1 1 calc R . .
H61B H 0.4501 0.3080 0.1121 0.085 Uiso 1 1 calc R . .
C62 C 0.3942(6) 0.2365(6) 0.0389(7) 0.098(5) Uani 1 1 d DU . .
H62A H 0.3804 0.2734 0.0052 0.147 Uiso 1 1 calc R . .
H62B H 0.3493 0.2291 0.0512 0.147 Uiso 1 1 calc R . .
H62C H 0.4072 0.1901 0.0237 0.147 Uiso 1 1 calc R . .
C63 C 0.7164(5) 0.2470(4) 0.1257(4) 0.047(2) Uani 1 1 d D . .
H63A H 0.7218 0.2169 0.1630 0.056 Uiso 1 1 calc R . .
H63B H 0.6787 0.2214 0.0880 0.056 Uiso 1 1 calc R . .
C64 C 0.7957(5) 0.2494(5) 0.1203(5) 0.060(3) Uani 1 1 d D . .
H64A H 0.8315 0.2823 0.1534 0.072 Uiso 1 1 calc R . .
H64B H 0.7891 0.2700 0.0787 0.072 Uiso 1 1 calc R . .
C65 C 0.8329(6) 0.1728(5) 0.1276(5) 0.064(3) Uani 1 1 d D . .
H65A H 0.7932 0.1384 0.0992 0.077 Uiso 1 1 calc R . .
H65B H 0.8775 0.1749 0.1137 0.077 Uiso 1 1 calc R . .
C66 C 0.8621(7) 0.1431(6) 0.1925(5) 0.069(3) Uani 1 1 d DU . .
H66A H 0.9020 0.1764 0.2210 0.104 Uiso 1 1 calc R . .
H66B H 0.8855 0.0946 0.1934 0.104 Uiso 1 1 calc R . .
H66C H 0.8180 0.1388 0.2062 0.104 Uiso 1 1 calc R . .
O1S O 0.3738(5) 0.5334(5) 0.2934(4) 0.095(3) Uani 1 1 d D A .
C67 C 0.3965(8) 0.4956(7) 0.3514(5) 0.090(4) Uani 1 1 d DU . .
H67A H 0.3496 0.4735 0.3556 0.108 Uiso 1 1 calc R A .
H67B H 0.4337 0.4556 0.3530 0.108 Uiso 1 1 calc R . .
C68 C 0.4324(11) 0.5445(8) 0.4004(6) 0.114(5) Uani 1 1 d DU A .
H68A H 0.4834 0.5246 0.4303 0.137 Uiso 1 1 calc R . .
H68B H 0.3980 0.5543 0.4237 0.137 Uiso 1 1 calc R . .
C69 C 0.4453(17) 0.6142(10) 0.3693(7) 0.226(15) Uani 1 1 d DU . .
H69A H 0.4165 0.6559 0.3781 0.271 Uiso 1 1 calc R A .
H69B H 0.5022 0.6266 0.3855 0.271 Uiso 1 1 calc R . .
C70 C 0.4180(9) 0.6008(7) 0.3079(5) 0.095(4) Uani 1 1 d DU A .
H70A H 0.4627 0.5972 0.2942 0.114 Uiso 1 1 calc R . .
H70B H 0.3837 0.6419 0.2846 0.114 Uiso 1 1 calc R . .
O3S O 0.1160(5) 0.3527(5) -0.2870(4) 0.097(3) Uani 1 1 d DU . .
C75 C 0.1485(9) 0.4235(7) -0.2913(7) 0.123(6) Uani 1 1 d DU . .
H75A H 0.1713 0.4225 -0.3239 0.148 Uiso 1 1 calc R . .
H75B H 0.1066 0.4614 -0.3032 0.148 Uiso 1 1 calc R . .
C76 C 0.2080(7) 0.4402(6) -0.2317(6) 0.094(5) Uani 1 1 d DU . .
H76A H 0.1906 0.4796 -0.2103 0.112 Uiso 1 1 calc R . .
H76B H 0.2574 0.4557 -0.2358 0.112 Uiso 1 1 calc R . .
C77 C 0.2192(7) 0.3679(7) -0.1960(6) 0.092(4) Uani 1 1 d DU . .
H77A H 0.2564 0.3352 -0.2052 0.111 Uiso 1 1 calc R . .
H77B H 0.2385 0.3761 -0.1499 0.111 Uiso 1 1 calc R . .
C78 C 0.1420(8) 0.3393(8) -0.2202(6) 0.107(5) Uani 1 1 d DU . .
H78A H 0.1080 0.3652 -0.2024 0.128 Uiso 1 1 calc R . .
H78B H 0.1420 0.2861 -0.2112 0.128 Uiso 1 1 calc R . .
O4S O 0.2578(9) 1.0531(9) -0.0110(9) 0.210(8) Uani 1 1 d DU . .
C79 C 0.2291(13) 1.0192(10) -0.0725(11) 0.202(13) Uani 1 1 d DU . .
H79A H 0.2577 1.0392 -0.0977 0.243 Uiso 1 1 calc R . .
H79B H 0.2381 0.9655 -0.0682 0.243 Uiso 1 1 calc R . .
C80 C 0.1507(13) 1.0333(11) -0.1019(9) 0.198(14) Uani 1 1 d DU . .
H80A H 0.1188 0.9921 -0.0964 0.237 Uiso 1 1 calc R . .
H80B H 0.1359 1.0421 -0.1476 0.237 Uiso 1 1 calc R . .
C81 C 0.1397(15) 1.1016(15) -0.0693(10) 0.29(2) Uani 1 1 d DU . .
H81A H 0.1314 1.1446 -0.0976 0.347 Uiso 1 1 calc R . .
H81B H 0.0928 1.0962 -0.0586 0.347 Uiso 1 1 calc R . .
C82 C 0.2032(10) 1.1118(10) -0.0174(10) 0.159(9) Uani 1 1 d DU . .
H82A H 0.1885 1.1128 0.0197 0.191 Uiso 1 1 calc R . .
H82B H 0.2281 1.1594 -0.0196 0.191 Uiso 1 1 calc R . .
O2S O 0.1390(10) 0.5299(7) 0.2714(7) 0.068(4) Uani 0.50 1 d PD A 1
C71 C 0.1747(13) 0.4981(11) 0.3326(7) 0.065(7) Uani 0.50 1 d PDU A 1
H71A H 0.1918 0.4469 0.3306 0.078 Uiso 0.50 1 calc PR A 1
H71B H 0.2203 0.5274 0.3605 0.078 Uiso 0.50 1 calc PR A 1
C72 C 0.1147(14) 0.5010(11) 0.3511(11) 0.111(12) Uani 0.50 1 d PDU A 1
H72A H 0.1324 0.4921 0.3971 0.133 Uiso 0.50 1 calc PR A 1
H72B H 0.0730 0.4651 0.3279 0.133 Uiso 0.50 1 calc PR A 1
C73 C 0.086(2) 0.5801(16) 0.3339(15) 0.163(18) Uani 0.50 1 d PDU A 1
H73A H 0.0288 0.5837 0.3224 0.195 Uiso 0.50 1 calc PR A 1
H73B H 0.1136 0.6135 0.3699 0.195 Uiso 0.50 1 calc PR A 1
C74 C 0.1048(16) 0.5972(12) 0.2847(11) 0.106(12) Uani 0.50 1 d PDU A 1
H74A H 0.1434 0.6380 0.2954 0.127 Uiso 0.50 1 calc PR A 1
H74B H 0.0570 0.6118 0.2478 0.127 Uiso 0.50 1 calc PR A 1
O1W O 0.1907(12) 0.5779(15) 0.3108(9) 0.122(9) Uani 0.50 1 d PU A 2
O2W O -0.2064(12) 0.7837(10) -0.1154(9) 0.105(6) Uani 0.50 1 d PU . .
C83 C -0.510(2) 0.0471(15) 0.0413(14) 0.157(18) Uani 0.50 1 d PDU . .
H83A H -0.5603 0.0670 0.0110 0.189 Uiso 0.50 1 calc PR . .
H83B H -0.4973 0.0717 0.0824 0.189 Uiso 0.50 1 calc PR . .
C84 C -0.446(2) 0.0638(17) 0.0180(16) 0.139(14) Uani 0.50 1 d PDU . .
H84A H -0.3960 0.0375 0.0430 0.167 Uiso 0.50 1 calc PR . .
H84B H -0.4348 0.1172 0.0190 0.167 Uiso 0.50 1 calc PR . .
C85 C -0.482(3) 0.0352(17) -0.0489(15) 0.20(2) Uani 0.50 1 d PDU . .
H85A H -0.4473 0.0452 -0.0718 0.240 Uiso 0.50 1 calc PR . .
H85B H -0.5341 0.0582 -0.0722 0.240 Uiso 0.50 1 calc PR . .
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'
B B 0.0013 0.0007 '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'
Cs Cs -0.3680 2.1192 '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
O2 Cs1 O9 83.6(2) 2 .
O2 Cs1 O2S 97.7(3) 2 .
O9 Cs1 O2S 158.8(3) . .
O2 Cs1 O5 97.2(2) 2 .
O9 Cs1 O5 128.8(2) . .
O2S Cs1 O5 72.2(3) . .
O2 Cs1 O1S 90.9(2) 2 .
O9 Cs1 O1S 73.2(2) . .
O2S Cs1 O1S 85.6(4) . .
O5 Cs1 O1S 157.2(2) . .
O2 Cs1 O7 68.73(16) 2 .
O9 Cs1 O7 67.0(2) . .
O2S Cs1 O7 133.2(3) . .
O5 Cs1 O7 66.0(2) . .
O1S Cs1 O7 136.7(2) . .
O2 Cs1 O1W 77.9(5) 2 .
O9 Cs1 O1W 139.2(5) . .
O2S Cs1 O1W 25.0(5) . .
O5 Cs1 O1W 89.7(4) . .
O1S Cs1 O1W 71.1(4) . .
O7 Cs1 O1W 134.7(4) . .
O2 Cs1 O1 140.4(2) 2 .
O9 Cs1 O1 64.7(2) . .
O2S Cs1 O1 103.8(3) . .
O5 Cs1 O1 120.9(2) . .
O1S Cs1 O1 58.5(2) . .
O7 Cs1 O1 114.91(18) . .
O1W Cs1 O1 110.3(4) . .
O2 Cs1 O3 155.4(2) 2 .
O9 Cs1 O3 120.3(2) . .
O2S Cs1 O3 62.3(3) . .
O5 Cs1 O3 64.3(2) . .
O1S Cs1 O3 100.9(2) . .
O7 Cs1 O3 113.39(17) . .
O1W Cs1 O3 85.6(5) . .
O1 Cs1 O3 62.8(2) . .
C1 O1 C1M 112.5(6) . .
C1 O1 Cs1 138.1(4) . .
C1M O1 Cs1 109.4(5) . .
O1 C1 C2 120.4(8) . .
O1 C1 C6 119.0(8) . .
C2 C1 C6 120.6(7) . .
C1 C2 C3 117.5(8) . .
C1 C2 C47 133.1(8) . .
C3 C2 C47 109.3(8) . .
C4 C3 C2 121.2(8) . .
C5 C4 C3 121.4(8) . .
C4 C5 C6 118.5(8) . .
C5 C6 C1 120.6(8) . .
C5 C6 N1 133.2(9) . .
C1 C6 N1 105.9(7) . .
C7 N1 C6 116.5(10) . .
O2 C7 N1 130.6(13) . .
O2 C7 C12 123.5(11) . .
N1 C7 C12 105.8(9) . .
C7 O2 Cs1 161.6(7) . 2_545
C11 O3 C2M 113.5(6) . .
C11 O3 Cs1 131.7(4) . .
C2M O3 Cs1 113.7(5) . .
O3 C11 C12 120.7(8) . .
O3 C11 C16 118.7(8) . .
C12 C11 C16 120.6(7) . .
C13 C12 C11 117.7(8) . .
C13 C12 C7 109.2(8) . .
C11 C12 C7 133.1(8) . .
C14 C13 C12 121.5(8) . .
C15 C14 C13 121.1(8) . .
C14 C15 C16 118.5(9) . .
C15 C16 C11 120.5(7) . .
C15 C16 N2 131.3(9) . .
C11 C16 N2 107.6(7) . .
C17 N2 C16 116.7(10) . .
N2 C17 O4 130.6(12) . .
N2 C17 C22 106.1(9) . .
O4 C17 C22 123.2(10) . .
C21 O5 Cs1 165.6(5) . .
O5 C21 C22 123.9(9) . .
O5 C21 C26 119.2(9) . .
C22 C21 C26 116.9(7) . .
C21 C22 C23 120.2(7) . .
C21 C22 C17 129.2(8) . .
C23 C22 C17 110.5(8) . .
C24 C23 C22 120.7(7) . .
C23 C24 C25 121.5(7) . .
C24 C25 C26 118.2(8) . .
C25 C26 C21 122.5(8) . .
C25 C26 N3 133.7(9) . .
C21 C26 N3 103.8(8) . .
C27 N3 C26 119.2(11) . .
N3 C27 O6 128.5(13) . .
N3 C27 C32 108.2(10) . .
O6 C27 C32 123.3(10) . .
C31 O7 C4M 115.7(6) . .
C31 O7 Cs1 135.0(4) . .
C4M O7 Cs1 109.0(5) . .
C32 C31 O7 121.4(8) . .
C32 C31 C36 120.0(7) . .
O7 C31 C36 118.6(8) . .
C31 C32 C33 119.1(8) . .
C31 C32 C27 132.2(8) . .
C33 C32 C27 108.7(8) . .
C32 C33 C34 121.0(8) . .
C35 C34 C33 120.3(8) . .
C34 C35 C36 119.8(8) . .
C35 C36 C31 119.7(8) . .
C35 C36 N4 133.1(9) . .
C31 C36 N4 106.5(8) . .
C37 N4 C36 115.6(11) . .
O8 C37 N4 128.8(14) . .
O8 C37 C42 126.5(12) . .
N4 C37 C42 104.7(10) . .
C41 O9 Cs1 165.5(4) . .
O9 C41 C42 122.8(9) . .
O9 C41 C46 119.9(9) . .
C42 C41 C46 117.3(7) . .
C43 C42 C41 120.6(8) . .
C43 C42 C37 107.8(9) . .
C41 C42 C37 131.6(8) . .
C42 C43 C44 121.1(9) . .
C45 C44 C43 120.2(8) . .
C44 C45 C46 119.1(9) . .
C45 C46 C41 121.7(8) . .
C45 C46 N5 133.5(10) . .
C41 C46 N5 104.8(8) . .
C47 N5 C46 120.2(11) . .
N5 C47 O10 127.5(14) . .
N5 C47 C2 108.0(10) . .
O10 C47 C2 124.4(11) . .
C59 N6 C63 109.0(6) . .
C59 N6 C51 111.4(6) . .
C63 N6 C51 108.0(6) . .
C59 N6 C55 107.5(6) . .
C63 N6 C55 112.1(6) . .
C51 N6 C55 109.0(6) . .
N6 C51 C52 115.9(6) . .
C51 C52 C53 109.1(6) . .
C54 C53 C52 113.4(7) . .
C56 C55 N6 115.6(7) . .
C57 C56 C55 111.1(9) . .
C58 C57 C56 113.2(12) . .
C60 C59 N6 116.1(7) . .
C59 C60 C61 109.0(8) . .
C62 C61 C60 112.6(10) . .
C64 C63 N6 116.3(7) . .
C63 C64 C65 111.6(8) . .
C66 C65 C64 114.4(9) . .
C67 O1S C70 105.3(8) . .
C67 O1S Cs1 136.9(8) . .
C70 O1S Cs1 104.8(7) . .
C68 C67 O1S 109.2(10) . .
C67 C68 C69 105.4(9) . .
C70 C69 C68 106.5(10) . .
C69 C70 O1S 110.5(10) . .
C78 O3S C75 104.5(9) . .
C76 C75 O3S 108.1(10) . .
C75 C76 C77 103.2(9) . .
C78 C77 C76 101.7(10) . .
C77 C78 O3S 103.0(10) . .
C82 O4S C79 104.1(13) . .
C80 C79 O4S 108.7(14) . .
C79 C80 C81 103.3(13) . .
C82 C81 C80 108.9(11) . .
C81 C82 O4S 109.0(13) . .
C71 O2S C74 101.8(12) . .
C71 O2S Cs1 127.5(12) . .
C74 O2S Cs1 106.7(9) . .
C72 C71 O2S 100.3(14) . .
C71 C72 C73 101.3(14) . .
C74 C73 C72 105.5(13) . .
C73 C74 O2S 104.6(13) . .
C84 C83 C85 112(2) . 3_455
C83 C84 C85 101(2) . .
C84 C85 C83 104(2) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O2 2.989(5) 2
Cs1 O9 2.996(6) .
Cs1 O2S 3.027(13) .
Cs1 O5 3.050(6) .
Cs1 O1S 3.071(7) .
Cs1 O7 3.134(6) .
Cs1 O1W 3.174(18) .
Cs1 O1 3.253(6) .
Cs1 O3 3.295(5) .
O1 C1 1.365(8) .
O1 C1M 1.440(11) .
C1 C2 1.394(10) .
C1 C6 1.410(11) .
C2 C3 1.395(10) .
C2 C47 1.633(14) .
C3 C4 1.381(11) .
C4 C5 1.377(11) .
C5 C6 1.380(10) .
C6 N1 1.507(10) .
N1 C7 1.249(12) .
C7 O2 1.220(10) .
C7 C12 1.661(13) .
O2 Cs1 2.989(5) 2_545
O3 C11 1.376(9) .
O3 C2M 1.443(10) .
C11 C12 1.394(11) .
C11 C16 1.398(11) .
C12 C13 1.388(11) .
C13 C14 1.385(11) .
C14 C15 1.367(11) .
C15 C16 1.397(10) .
C16 N2 1.492(10) .
N2 C17 1.235(12) .
C17 O4 1.251(11) .
C17 C22 1.637(13) .
O5 C21 1.327(9) .
C21 C22 1.386(11) .
C21 C26 1.423(11) .
C22 C23 1.392(10) .
C23 C24 1.364(10) .
C24 C25 1.368(10) .
C25 C26 1.376(10) .
C26 N3 1.507(10) .
N3 C27 1.236(12) .
C27 O6 1.263(11) .
C27 C32 1.643(14) .
O7 C31 1.388(8) .
O7 C4M 1.437(10) .
C31 C32 1.373(10) .
C31 C36 1.401(11) .
C32 C33 1.380(10) .
C33 C34 1.378(10) .
C34 C35 1.360(10) .
C35 C36 1.387(11) .
C36 N4 1.516(11) .
N4 C37 1.249(13) .
C37 O8 1.244(11) .
C37 C42 1.641(14) .
O9 C41 1.335(9) .
C41 C42 1.389(11) .
C41 C46 1.413(12) .
C42 C43 1.377(11) .
C43 C44 1.376(11) .
C44 C45 1.375(11) .
C45 C46 1.384(11) .
C46 N5 1.507(11) .
N5 C47 1.224(13) .
C47 O10 1.253(11) .
N6 C59 1.515(8) .
N6 C63 1.518(9) .
N6 C51 1.520(8) .
N6 C55 1.525(8) .
C51 C52 1.521(9) .
C52 C53 1.522(10) .
C53 C54 1.491(10) .
C55 C56 1.514(10) .
C56 C57 1.502(12) .
C57 C58 1.483(14) .
C59 C60 1.513(10) .
C60 C61 1.525(11) .
C61 C62 1.509(12) .
C63 C64 1.510(10) .
C64 C65 1.534(10) .
C65 C66 1.479(11) .
O1S C67 1.412(10) .
O1S C70 1.437(11) .
C67 C68 1.384(12) .
C68 C69 1.521(15) .
C69 C70 1.324(13) .
O3S C78 1.439(11) .
O3S C75 1.441(11) .
C75 C76 1.414(13) .
C76 C77 1.521(15) .
C77 C78 1.407(12) .
O4S C82 1.433(13) .
O4S C79 1.442(14) .
C79 C80 1.357(15) .
C80 C81 1.506(17) .
C81 C82 1.318(14) .
O2S C71 1.425(14) .
O2S C74 1.463(14) .
C71 C72 1.328(16) .
C72 C73 1.529(18) .
C73 C74 1.338(16) .
C83 C84 1.501(19) .
C83 C85 1.523(14) 3_455
C84 C85 1.513(19) .
C85 C83 1.523(14) 3_455
