#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:05:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180122 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/20/7102097.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_7102097
loop_
_publ_author_name
'Dalgarno, Scott J'
'Power, Nicholas P'
'Atwood, Jerry L'
_publ_section_title
;
 Ionic dimeric pyrogallol[4]arene capsules.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3447
_journal_page_last               3449
_journal_paper_doi               10.1039/b707009h
_journal_year                    2007
_chemical_formula_sum            'C54 H75 Cl Cs N O12'
_chemical_formula_weight         1098.51
_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                105.604(9)
_cell_angle_beta                 98.632(10)
_cell_angle_gamma                95.176(9)
_cell_formula_units_Z            2
_cell_length_a                   11.035(6)
_cell_length_b                   12.678(7)
_cell_length_c                   21.853(12)
_cell_measurement_temperature    173(2)
_cell_volume                     2884(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.1819
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12582
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.8357
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.203
_refine_diff_density_min         -2.493
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10542
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0885P)²+2.3108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2185
_reflns_number_gt                5794
_reflns_number_total             10542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707009h.txt
_cod_data_source_block           PgC6CsCl
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102097
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
Cs1 Cs 0.51035(5) 0.80091(4) 0.53585(3) 0.02951(19) Uani 1 1 d .
Cl1 Cl 0.7066(2) 0.60212(17) 0.54960(11) 0.0354(5) Uani 1 1 d .
O1 O 0.4278(5) 0.7188(5) 0.3725(3) 0.0319(15) Uani 1 1 d .
O2 O 0.4823(6) 0.9413(4) 0.4142(3) 0.0317(15) Uani 1 1 d .
O3 O 0.6113(5) 1.0592(4) 0.3544(3) 0.0300(14) Uani 1 1 d D
O4 O 0.8136(5) 1.1722(4) 0.3245(3) 0.0321(14) Uani 1 1 d D
O5 O 1.0451(6) 1.2270(4) 0.3989(3) 0.0365(15) Uani 1 1 d D
O6 O 1.2154(6) 1.0719(4) 0.3905(3) 0.0315(15) Uani 1 1 d .
O7 O 1.2458(6) 0.8784(4) 0.4348(4) 0.0284(15) Uani 1 1 d .
O8 O 1.2136(5) 0.7245(4) 0.4996(3) 0.0280(13) Uani 1 1 d D
O9 O 1.0637(5) 0.5173(4) 0.4391(3) 0.0266(13) Uani 1 1 d D
O10 O 0.8418(5) 0.3868(4) 0.4090(3) 0.0256(13) Uani 1 1 d D
O11 O 0.6002(6) 0.4038(5) 0.4301(3) 0.0301(15) Uani 1 1 d .
O12 O 0.4379(5) 0.4950(4) 0.3548(3) 0.0286(13) Uani 1 1 d D
N1 N 0.8225(10) 0.9830(8) 0.4591(5) 0.071(3) Uani 1 1 d .
C1 C 0.5332(7) 0.7089(6) 0.2771(4) 0.0244(18) Uani 1 1 d .
C2 C 0.4951(7) 0.7665(6) 0.3336(4) 0.0229(18) Uani 1 1 d .
C3 C 0.5200(7) 0.8824(6) 0.3570(4) 0.0242(19) Uani 1 1 d .
C4 C 0.5923(7) 0.9438(6) 0.3260(4) 0.0247(19) Uani 1 1 d .
C5 C 0.6366(7) 0.8878(6) 0.2696(4) 0.0214(17) Uani 1 1 d .
C6 C 0.6049(7) 0.7702(6) 0.2465(4) 0.0251(19) Uani 1 1 d .
H6 H 0.6334 0.7315 0.2090 0.030 Uiso 1 1 calc R
C7 C 0.7188(7) 0.9547(6) 0.2369(4) 0.0246(19) Uani 1 1 d .
H7 H 0.6856 1.0266 0.2410 0.030 Uiso 1 1 calc R
C8 C 0.8528(7) 0.9838(6) 0.2762(4) 0.0206(17) Uani 1 1 d .
C9 C 0.8950(7) 1.0924(6) 0.3192(4) 0.0240(19) Uani 1 1 d .
C10 C 1.0152(7) 1.1189(6) 0.3559(4) 0.0244(19) Uani 1 1 d .
C11 C 1.0981(7) 1.0384(6) 0.3515(4) 0.0229(18) Uani 1 1 d .
C12 C 1.0583(7) 0.9291(6) 0.3074(4) 0.0199(17) Uani 1 1 d .
C13 C 0.9380(8) 0.9054(6) 0.2725(4) 0.0244(19) Uani 1 1 d .
H13 H 0.9112 0.8327 0.2446 0.029 Uiso 1 1 calc R
C14 C 1.1512(8) 0.8412(6) 0.2991(4) 0.029(2) Uani 1 1 d .
H14 H 1.2349 0.8823 0.3210 0.034 Uiso 1 1 calc R
C15 C 1.1218(7) 0.7541(6) 0.3355(4) 0.0235(18) Uani 1 1 d .
C16 C 1.1734(7) 0.7763(6) 0.4012(4) 0.0223(18) Uani 1 1 d .
C17 C 1.1552(7) 0.6981(6) 0.4362(4) 0.0233(18) Uani 1 1 d .
C18 C 1.0822(7) 0.5937(6) 0.4024(4) 0.0222(18) Uani 1 1 d .
C19 C 1.0253(7) 0.5692(6) 0.3368(4) 0.0235(19) Uani 1 1 d .
C20 C 1.0500(7) 0.6498(6) 0.3039(4) 0.0231(18) Uani 1 1 d .
H20 H 1.0170 0.6329 0.2592 0.028 Uiso 1 1 calc R
C21 C 0.9390(7) 0.4581(6) 0.3029(4) 0.0271(19) Uani 1 1 d .
H21 H 0.9706 0.4040 0.3251 0.032 Uiso 1 1 calc R
C22 C 0.8056(7) 0.4691(6) 0.3176(4) 0.0228(18) Uani 1 1 d .
C23 C 0.7648(8) 0.4338(6) 0.3692(4) 0.0241(19) Uani 1 1 d .
C24 C 0.6413(7) 0.4407(6) 0.3801(4) 0.0219(18) Uani 1 1 d .
C25 C 0.5582(8) 0.4856(5) 0.3424(4) 0.0223(18) Uani 1 1 d .
C26 C 0.5958(7) 0.5254(6) 0.2917(4) 0.0238(18) Uani 1 1 d .
C27 C 0.7176(8) 0.5153(6) 0.2805(4) 0.0255(19) Uani 1 1 d .
H27 H 0.7428 0.5405 0.2465 0.031 Uiso 1 1 calc R
C28 C 0.5051(8) 0.5785(6) 0.2516(4) 0.0253(19) Uani 1 1 d .
H28 H 0.4214 0.5587 0.2610 0.030 Uiso 1 1 calc R
C29 C 0.7146(8) 0.9022(7) 0.1637(4) 0.033(2) Uani 1 1 d .
H29A H 0.7431 0.8288 0.1575 0.040 Uiso 1 1 calc R
H29B H 0.7740 0.9489 0.1489 0.040 Uiso 1 1 calc R
C30 C 0.5849(9) 0.8872(8) 0.1197(4) 0.040(2) Uani 1 1 d .
H30A H 0.5291 0.8308 0.1296 0.048 Uiso 1 1 calc R
H30B H 0.5503 0.9578 0.1310 0.048 Uiso 1 1 calc R
C31 C 0.5849(9) 0.8529(8) 0.0479(5) 0.045(2) Uani 1 1 d .
H31A H 0.6231 0.7841 0.0371 0.054 Uiso 1 1 calc R
H31B H 0.6382 0.9108 0.0379 0.054 Uiso 1 1 calc R
C32 C 0.4562(10) 0.8329(9) 0.0032(5) 0.052(3) Uani 1 1 d .
H32A H 0.4041 0.7721 0.0113 0.062 Uiso 1 1 calc R
H32B H 0.4160 0.9003 0.0152 0.062 Uiso 1 1 calc R
C33 C 0.4595(11) 0.8039(11) -0.0688(5) 0.066(3) Uani 1 1 d .
H33A H 0.4994 0.7364 -0.0811 0.079 Uiso 1 1 calc R
H33B H 0.5111 0.8647 -0.0772 0.079 Uiso 1 1 calc R
C34 C 0.3307(12) 0.7844(12) -0.1119(6) 0.085(4) Uani 1 1 d .
H34A H 0.2760 0.7301 -0.1006 0.127 Uiso 1 1 calc R
H34B H 0.3383 0.7566 -0.1573 0.127 Uiso 1 1 calc R
H34C H 0.2959 0.8543 -0.1051 0.127 Uiso 1 1 calc R
C35 C 1.1590(8) 0.7922(7) 0.2267(4) 0.034(2) Uani 1 1 d .
H35A H 1.0744 0.7648 0.2014 0.041 Uiso 1 1 calc R
H35B H 1.2061 0.7285 0.2221 0.041 Uiso 1 1 calc R
C36 C 1.2227(9) 0.8789(8) 0.1987(5) 0.046(3) Uani 1 1 d .
H36A H 1.1893 0.9495 0.2133 0.056 Uiso 1 1 calc R
H36B H 1.3124 0.8923 0.2167 0.056 Uiso 1 1 calc R
C37 C 1.2056(10) 0.8449(9) 0.1246(5) 0.055(3) Uani 1 1 d .
H37A H 1.2223 0.7677 0.1094 0.065 Uiso 1 1 calc R
H37B H 1.2676 0.8923 0.1119 0.065 Uiso 1 1 calc R
C38 C 1.0734(11) 0.8537(10) 0.0896(5) 0.061(3) Uani 1 1 d .
H38A H 1.0115 0.8043 0.1010 0.073 Uiso 1 1 calc R
H38B H 1.0554 0.9303 0.1058 0.073 Uiso 1 1 calc R
C39 C 1.0595(15) 0.8231(13) 0.0158(6) 0.094(5) Uani 1 1 d .
H39A H 1.0787 0.7469 -0.0004 0.113 Uiso 1 1 calc R
H39B H 1.1202 0.8734 0.0043 0.113 Uiso 1 1 calc R
C40 C 0.9286(16) 0.8302(15) -0.0178(8) 0.123(6) Uani 1 1 d .
H40A H 0.8684 0.7781 -0.0082 0.184 Uiso 1 1 calc R
H40B H 0.9254 0.8116 -0.0646 0.184 Uiso 1 1 calc R
H40C H 0.9089 0.9055 -0.0019 0.184 Uiso 1 1 calc R
C41 C 0.9414(8) 0.4077(7) 0.2321(5) 0.039(2) Uani 1 1 d .
H41A H 0.9080 0.4575 0.2078 0.047 Uiso 1 1 calc R
H41B H 0.8852 0.3368 0.2166 0.047 Uiso 1 1 calc R
C42 C 1.0724(9) 0.3853(8) 0.2152(5) 0.048(3) Uani 1 1 d .
H42A H 1.0629 0.3530 0.1679 0.057 Uiso 1 1 calc R
H42B H 1.1267 0.4570 0.2272 0.057 Uiso 1 1 calc R
C43 C 1.1362(9) 0.3092(8) 0.2481(5) 0.047(3) Uani 1 1 d .
H43A H 1.0775 0.2416 0.2414 0.056 Uiso 1 1 calc R
H43B H 1.1569 0.3463 0.2952 0.056 Uiso 1 1 calc R
C44 C 1.2577(10) 0.2746(9) 0.2237(5) 0.055(3) Uani 1 1 d .
H44A H 1.2357 0.2307 0.1777 0.066 Uiso 1 1 calc R
H44B H 1.3128 0.3422 0.2261 0.066 Uiso 1 1 calc R
C45 C 1.3296(11) 0.2063(8) 0.2620(6) 0.061(3) Uani 1 1 d .
H45A H 1.3549 0.2510 0.3077 0.073 Uiso 1 1 calc R
H45B H 1.2741 0.1396 0.2608 0.073 Uiso 1 1 calc R
C46 C 1.4454(12) 0.1704(11) 0.2351(7) 0.085(4) Uani 1 1 d .
H46A H 1.4221 0.1322 0.1888 0.128 Uiso 1 1 calc R
H46B H 1.4819 0.1204 0.2576 0.128 Uiso 1 1 calc R
H46C H 1.5060 0.2358 0.2417 0.128 Uiso 1 1 calc R
C47 C 0.4957(8) 0.5284(6) 0.1782(4) 0.032(2) Uani 1 1 d .
H47A H 0.4907 0.4471 0.1684 0.038 Uiso 1 1 calc R
H47B H 0.5723 0.5558 0.1655 0.038 Uiso 1 1 calc R
C48 C 0.3816(9) 0.5565(7) 0.1362(4) 0.037(2) Uani 1 1 d .
H48A H 0.3052 0.5357 0.1513 0.045 Uiso 1 1 calc R
H48B H 0.3906 0.6372 0.1421 0.045 Uiso 1 1 calc R
C49 C 0.3691(10) 0.4957(10) 0.0640(5) 0.060(3) Uani 1 1 d .
H49A H 0.3712 0.4160 0.0591 0.072 Uiso 1 1 calc R
H49B H 0.4416 0.5232 0.0481 0.072 Uiso 1 1 calc R
C50 C 0.2490(10) 0.5090(8) 0.0204(5) 0.055(3) Uani 1 1 d .
H50A H 0.1766 0.4834 0.0371 0.066 Uiso 1 1 calc R
H50B H 0.2481 0.5886 0.0245 0.066 Uiso 1 1 calc R
C51 C 0.2337(13) 0.4465(12) -0.0513(6) 0.087(4) Uani 1 1 d .
H51A H 0.3028 0.4757 -0.0688 0.104 Uiso 1 1 calc R
H51B H 0.2401 0.3676 -0.0554 0.104 Uiso 1 1 calc R
C52 C 0.1127(15) 0.4541(12) -0.0921(7) 0.108(6) Uani 1 1 d .
H52A H 0.0434 0.4311 -0.0732 0.162 Uiso 1 1 calc R
H52B H 0.1062 0.4056 -0.1361 0.162 Uiso 1 1 calc R
H52C H 0.1103 0.5306 -0.0934 0.162 Uiso 1 1 calc R
C53 C 0.8292(10) 0.7730(9) 0.4084(6) 0.066(3) Uani 1 1 d .
H53A H 0.7837 0.7497 0.3639 0.098 Uiso 1 1 calc R
H53B H 0.7908 0.7309 0.4338 0.098 Uiso 1 1 calc R
H53C H 0.9153 0.7593 0.4087 0.098 Uiso 1 1 calc R
C54 C 0.8262(10) 0.8919(9) 0.4370(6) 0.051(3) Uani 1 1 d .
H200 H 0.435(7) 0.648(6) 0.359(4) 0.02(2) Uiso 1 1 d .
H202 H 0.838(11) 1.246(3) 0.349(5) 0.09(4) Uiso 1 1 d D
H203 H 1.132(2) 1.243(10) 0.407(6) 0.09(4) Uiso 1 1 d D
H204 H 1.229(8) 1.033(7) 0.410(4) 0.03(3) Uiso 1 1 d .
H205 H 1.287(8) 0.901(7) 0.462(4) 0.01(3) Uiso 1 1 d .
H206 H 0.922(3) 0.424(5) 0.423(3) 0.011(18) Uiso 1 1 d D
H207 H 0.431(9) 0.495(8) 0.3971(19) 0.06(3) Uiso 1 1 d D
H209 H 0.684(9) 1.072(14) 0.338(8) 0.17(7) Uiso 1 1 d D
H16 H 0.629(8) 0.443(7) 0.465(4) 0.03(3) Uiso 1 1 d .
H208 H 0.416(8) 0.908(7) 0.422(4) 0.03(2) Uiso 1 1 d .
H210 H 1.195(8) 0.676(6) 0.524(4) 0.06(3) Uiso 1 1 d D
H211 H 1.138(7) 0.486(10) 0.441(7) 0.12(6) Uiso 1 1 d 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'
Cs Cs -0.3680 2.1192 '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
O11 Cs1 O3 86.40(15) 2_666 2_676
O11 Cs1 O2 136.99(16) 2_666 2_676
O3 Cs1 O2 50.61(14) 2_676 2_676
O11 Cs1 O8 60.62(15) 2_666 1_455
O3 Cs1 O8 71.58(15) 2_676 1_455
O2 Cs1 O8 100.14(15) 2_676 1_455
O11 Cs1 O6 120.07(17) 2_666 2_776
O3 Cs1 O6 91.16(16) 2_676 2_776
O2 Cs1 O6 67.25(15) 2_676 2_776
O8 Cs1 O6 162.74(15) 1_455 2_776
O11 Cs1 O1 101.04(16) 2_666 .
O3 Cs1 O1 132.50(16) 2_676 .
O2 Cs1 O1 108.90(15) 2_676 .
O8 Cs1 O1 71.92(14) 1_455 .
O6 Cs1 O1 122.42(16) 2_776 .
O11 Cs1 Cl1 63.23(12) 2_666 .
O3 Cs1 Cl1 126.54(12) 2_676 .
O2 Cs1 Cl1 138.25(13) 2_676 .
O8 Cs1 Cl1 118.85(10) 1_455 .
O6 Cs1 Cl1 71.39(11) 2_776 .
O1 Cs1 Cl1 97.54(11) . .
O11 Cs1 O2 142.74(16) 2_666 .
O3 Cs1 O2 104.73(14) 2_676 .
O2 Cs1 O2 64.27(17) 2_676 .
O8 Cs1 O2 88.85(14) 1_455 .
O6 Cs1 O2 95.54(16) 2_776 .
O1 Cs1 O2 45.58(13) . .
Cl1 Cs1 O2 126.44(10) . .
O11 Cs1 O7 105.11(15) 2_666 1_455
O3 Cs1 O7 80.31(16) 2_676 1_455
O2 Cs1 O7 72.37(15) 2_676 1_455
O8 Cs1 O7 45.17(13) 1_455 1_455
O6 Cs1 O7 133.41(14) 2_776 1_455
O1 Cs1 O7 52.34(15) . 1_455
Cl1 Cs1 O7 146.86(11) . 1_455
O2 Cs1 O7 44.80(14) . 1_455
O11 Cs1 Cs1 154.61(12) 2_666 2_676
O3 Cs1 Cs1 78.96(10) 2_676 2_676
O2 Cs1 Cs1 34.40(11) 2_676 2_676
O8 Cs1 Cs1 94.86(9) 1_455 2_676
O6 Cs1 Cs1 81.18(11) 2_776 2_676
O1 Cs1 Cs1 74.94(10) . 2_676
Cl1 Cs1 Cs1 141.72(4) . 2_676
O2 Cs1 Cs1 29.87(9) . 2_676
O7 Cs1 Cs1 52.23(8) 1_455 2_676
C2 O1 Cs1 120.8(4) . .
C3 O2 Cs1 126.1(4) . 2_676
C3 O2 Cs1 112.7(4) . .
Cs1 O2 Cs1 115.73(17) 2_676 .
C4 O3 Cs1 128.6(4) . 2_676
C11 O6 Cs1 165.7(5) . 2_776
C16 O7 Cs1 103.7(4) . 1_655
C17 O8 Cs1 119.3(4) . 1_655
C24 O11 Cs1 143.9(5) . 2_666
C2 C1 C6 117.9(7) . .
C2 C1 C28 120.6(7) . .
C6 C1 C28 121.4(7) . .
C1 C2 C3 121.2(7) . .
C1 C2 O1 126.0(6) . .
C3 C2 O1 112.7(7) . .
C2 C3 O2 121.6(7) . .
C2 C3 C4 120.5(7) . .
O2 C3 C4 117.8(6) . .
O3 C4 C5 125.1(7) . .
O3 C4 C3 115.0(7) . .
C5 C4 C3 119.9(6) . .
C4 C5 C6 117.3(7) . .
C4 C5 C7 119.8(6) . .
C6 C5 C7 122.9(7) . .
C1 C6 C5 123.1(7) . .
C29 C7 C8 112.6(7) . .
C29 C7 C5 115.6(6) . .
C8 C7 C5 109.7(6) . .
C13 C8 C9 117.0(7) . .
C13 C8 C7 122.6(6) . .
C9 C8 C7 120.4(7) . .
C10 C9 O4 120.3(6) . .
C10 C9 C8 120.8(7) . .
O4 C9 C8 118.9(7) . .
C9 C10 O5 116.0(7) . .
C9 C10 C11 120.9(7) . .
O5 C10 C11 123.1(7) . .
O6 C11 C10 116.8(6) . .
O6 C11 C12 124.0(7) . .
C10 C11 C12 119.2(7) . .
C13 C12 C11 118.3(7) . .
C13 C12 C14 121.8(7) . .
C11 C12 C14 119.9(7) . .
C12 C13 C8 123.8(7) . .
C35 C14 C15 115.2(6) . .
C35 C14 C12 110.9(7) . .
C15 C14 C12 110.9(6) . .
C16 C15 C20 118.0(7) . .
C16 C15 C14 119.4(7) . .
C20 C15 C14 122.4(7) . .
C15 C16 O7 120.3(7) . .
C15 C16 C17 122.1(7) . .
O7 C16 C17 117.6(7) . .
O8 C17 C16 118.4(6) . .
O8 C17 C18 123.5(7) . .
C16 C17 C18 118.0(7) . .
C19 C18 C17 121.7(7) . .
C19 C18 O9 121.4(6) . .
C17 C18 O9 116.8(7) . .
C18 C19 C20 117.5(6) . .
C18 C19 C21 120.3(7) . .
C20 C19 C21 122.2(7) . .
C15 C20 C19 122.5(7) . .
C41 C21 C19 116.2(7) . .
C41 C21 C22 113.4(7) . .
C19 C21 C22 109.8(6) . .
C27 C22 C23 116.5(7) . .
C27 C22 C21 121.9(7) . .
C23 C22 C21 121.5(7) . .
O10 C23 C24 117.2(6) . .
O10 C23 C22 122.1(7) . .
C24 C23 C22 120.6(7) . .
C25 C24 O11 118.4(7) . .
C25 C24 C23 121.0(7) . .
O11 C24 C23 120.6(7) . .
C24 C25 O12 120.5(7) . .
C24 C25 C26 120.5(7) . .
O12 C25 C26 119.0(7) . .
C27 C26 C25 117.8(7) . .
C27 C26 C28 121.9(7) . .
C25 C26 C28 120.4(7) . .
C26 C27 C22 123.6(7) . .
C47 C28 C26 112.6(6) . .
C47 C28 C1 115.5(6) . .
C26 C28 C1 110.5(6) . .
C7 C29 C30 115.4(7) . .
C31 C30 C29 115.2(8) . .
C30 C31 C32 116.0(8) . .
C33 C32 C31 114.9(9) . .
C32 C33 C34 113.7(10) . .
C14 C35 C36 112.2(7) . .
C37 C36 C35 114.5(8) . .
C36 C37 C38 114.4(9) . .
C39 C38 C37 113.6(10) . .
C38 C39 C40 112.9(12) . .
C21 C41 C42 115.6(8) . .
C43 C42 C41 115.2(8) . .
C42 C43 C44 114.5(8) . .
C45 C44 C43 114.3(9) . .
C46 C45 C44 112.7(10) . .
C28 C47 C48 114.0(7) . .
C49 C48 C47 112.1(8) . .
C48 C49 C50 114.7(9) . .
C51 C50 C49 115.3(10) . .
C52 C51 C50 114.6(13) . .
N1 C54 C53 179.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O11 3.084(5) 2_666
Cs1 O3 3.132(6) 2_676
Cs1 O2 3.144(5) 2_676
Cs1 O8 3.245(6) 1_455
Cs1 O6 3.258(6) 2_776
Cs1 O1 3.392(6) .
Cs1 Cl1 3.512(3) .
Cs1 O2 3.567(6) .
Cs1 O7 3.756(7) 1_455
Cs1 Cs1 5.687(3) 2_676
O1 C2 1.424(9) .
O2 C3 1.416(9) .
O2 Cs1 3.144(5) 2_676
O3 C4 1.409(9) .
O3 Cs1 3.132(6) 2_676
O4 C9 1.405(9) .
O5 C10 1.416(9) .
O6 C11 1.399(9) .
O6 Cs1 3.258(6) 2_776
O7 C16 1.407(9) .
O7 Cs1 3.756(7) 1_655
O8 C17 1.375(10) .
O8 Cs1 3.245(6) 1_655
O9 C18 1.433(9) .
O10 C23 1.408(9) .
O11 C24 1.415(9) .
O11 Cs1 3.085(5) 2_666
O12 C25 1.403(9) .
N1 C54 1.133(13) .
C1 C2 1.400(11) .
C1 C6 1.415(11) .
C1 C28 1.580(10) .
C2 C3 1.406(10) .
C3 C4 1.427(10) .
C4 C5 1.426(11) .
C5 C6 1.431(10) .
C5 C7 1.561(10) .
C7 C29 1.551(11) .
C7 C8 1.552(11) .
C8 C13 1.424(11) .
C8 C9 1.432(10) .
C9 C10 1.404(11) .
C10 C11 1.425(11) .
C11 C12 1.444(10) .
C12 C13 1.391(11) .
C12 C14 1.574(11) .
C14 C35 1.555(12) .
C14 C15 1.564(10) .
C15 C16 1.404(11) .
C15 C20 1.417(10) .
C16 C17 1.424(10) .
C17 C18 1.432(10) .
C18 C19 1.413(11) .
C19 C20 1.428(10) .
C19 C21 1.557(10) .
C21 C41 1.513(12) .
C21 C22 1.563(11) .
C22 C27 1.436(11) .
C22 C23 1.437(11) .
C23 C24 1.425(11) .
C24 C25 1.402(11) .
C25 C26 1.433(11) .
C26 C27 1.413(11) .
C26 C28 1.549(11) .
C28 C47 1.544(11) .
C29 C30 1.565(12) .
C30 C31 1.511(13) .
C31 C32 1.555(14) .
C32 C33 1.523(14) .
C33 C34 1.542(15) .
C35 C36 1.559(11) .
C36 C37 1.536(14) .
C37 C38 1.569(15) .
C38 C39 1.535(16) .
C39 C40 1.540(19) .
C41 C42 1.577(13) .
C42 C43 1.511(13) .
C43 C44 1.572(14) .
C44 C45 1.549(14) .
C45 C46 1.541(16) .
C47 C48 1.570(12) .
C48 C49 1.538(13) .
C49 C50 1.562(14) .
C50 C51 1.530(15) .
C51 C52 1.516(18) .
C53 C54 1.474(15) .
