#------------------------------------------------------------------------------
#$Date: 2017-06-20 04:01:16 +0300 (Tue, 20 Jun 2017) $
#$Revision: 197945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/02/7120289.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_7120289
loop_
_publ_author_name
'Lan, Ya-Qian'
'Liu, Jiang'
'Bao, Tian-Yi'
'Yang, Xi-Ya'
'Zhu, Pei-Pei'
'Wu, Lianhe'
'Sha, JingQuan'
'Zhang, Lei'
'Dong, Long-Zhang'
'Cao, Xue-Li'
_publ_section_title
;
 Controllable Porosity Conversion of Metal-Organic Frameworks Composed of
 Natural Ingredients for Drug Delivery
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03673F
_journal_year                    2017
_chemical_formula_sum            'C84 H140 Cs2 O70'
_chemical_formula_weight         2535.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-19 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 133.554(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   21.981(5)
_cell_length_b                   25.367(5)
_cell_length_c                   15.790(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6381(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17898
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.667
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2628
_refine_diff_density_max         3.587
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.83(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         9384
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.351
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.1030
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2987
_refine_ls_wR_factor_ref         0.3089
_reflns_number_gt                8357
_reflns_number_total             9384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc03673f2.cif
_cod_data_source_block           lee
_cod_database_code               7120289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C -0.3096(6) -0.3426(5) 0.4015(8) 0.041(2) Uani 1 1 d .
H1 H -0.3697 -0.3503 0.3481 0.049 Uiso 1 1 calc R
C2 C -0.2699(6) -0.3766(5) 0.3672(8) 0.043(2) Uani 1 1 d .
H2 H -0.2825 -0.4136 0.3681 0.051 Uiso 1 1 calc R
C3 C -0.1766(6) -0.3713(4) 0.4551(8) 0.036(2) Uani 1 1 d .
H3 H -0.1614 -0.3356 0.4516 0.044 Uiso 1 1 calc R
C4 C -0.1416(5) -0.3816(4) 0.5790(8) 0.037(2) Uani 1 1 d .
H4 H -0.1547 -0.4177 0.5842 0.045 Uiso 1 1 calc R
C5 C -0.1816(6) -0.3426(4) 0.6000(8) 0.038(2) Uani 1 1 d .
H5 H -0.1724 -0.3067 0.5881 0.045 Uiso 1 1 calc R
C6 C -0.1523(9) -0.3470(6) 0.7197(10) 0.060(3) Uani 1 1 d .
H6A H -0.1648 -0.3820 0.7288 0.072 Uiso 1 1 calc R
H6B H -0.0920 -0.3421 0.7798 0.072 Uiso 1 1 calc R
C7 C -0.0031(7) -0.4157(5) 0.7341(9) 0.046(3) Uani 1 1 d .
H7 H -0.0378 -0.4475 0.7043 0.056 Uiso 1 1 calc R
C8 C 0.0667(6) -0.4247(5) 0.7345(9) 0.045(3) Uani 1 1 d .
H8 H 0.0986 -0.4562 0.7811 0.054 Uiso 1 1 calc R
C9 C 0.1262(6) -0.3782(5) 0.7887(9) 0.040(2) Uani 1 1 d .
H9 H 0.0960 -0.3467 0.7404 0.048 Uiso 1 1 calc R
C10 C 0.1608(6) -0.3687(4) 0.9071(9) 0.040(2) Uani 1 1 d .
H10 H 0.1968 -0.3982 0.9588 0.048 Uiso 1 1 calc R
C11 C 0.0888(6) -0.3606(6) 0.9038(8) 0.051(3) Uani 1 1 d .
H11 H 0.0562 -0.3292 0.8578 0.061 Uiso 1 1 calc R
C12 C 0.1193(7) -0.3566(7) 1.0246(9) 0.061(3) Uani 1 1 d .
H12A H 0.1488 -0.3234 1.0602 0.073 Uiso 1 1 calc R
H12B H 0.0711 -0.3564 1.0159 0.073 Uiso 1 1 calc R
C13 C 0.2931(6) -0.3214(4) 1.0579(8) 0.037(2) Uani 1 1 d .
H13 H 0.3083 -0.3584 1.0812 0.044 Uiso 1 1 calc R
C14 C 0.3494(7) -0.2987(5) 1.0434(10) 0.046(3) Uani 1 1 d .
H14 H 0.4073 -0.2990 1.1198 0.055 Uiso 1 1 calc R
C15 C 0.3222(6) -0.2417(4) 1.0064(8) 0.036(2) Uani 1 1 d .
H15 H 0.2628 -0.2400 0.9337 0.044 Uiso 1 1 calc R
C16 C 0.3370(6) -0.2127(5) 1.1023(10) 0.040(2) Uani 1 1 d .
H16 H 0.3972 -0.2116 1.1728 0.048 Uiso 1 1 calc R
C17 C 0.2890(6) -0.2386(5) 1.1291(8) 0.040(2) Uani 1 1 d .
H17 H 0.2286 -0.2329 1.0634 0.047 Uiso 1 1 calc R
C18 C 0.3156(7) -0.2172(5) 1.2406(10) 0.049(3) Uani 1 1 d .
H18A H 0.3047 -0.1796 1.2324 0.059 Uiso 1 1 calc R
H18B H 0.2828 -0.2340 1.2533 0.059 Uiso 1 1 calc R
C19 C 0.3540(6) -0.1184(4) 1.1361(8) 0.037(2) Uani 1 1 d .
H19 H 0.4102 -0.1311 1.2050 0.044 Uiso 1 1 calc R
C20 C 0.3604(6) -0.0755(5) 1.0730(9) 0.045(2) Uani 1 1 d .
H20 H 0.3962 -0.0465 1.1271 0.054 Uiso 1 1 calc R
C21 C 0.2746(6) -0.0548(4) 0.9682(9) 0.035(2) Uani 1 1 d .
H21 H 0.2411 -0.0833 0.9114 0.043 Uiso 1 1 calc R
C22 C 0.2319(6) -0.0350(5) 1.0068(8) 0.037(2) Uani 1 1 d .
H22 H 0.2615 -0.0039 1.0567 0.044 Uiso 1 1 calc R
C23 C 0.2296(6) -0.0765(5) 1.0716(9) 0.046(3) Uani 1 1 d .
H23 H 0.1969 -0.1066 1.0196 0.055 Uiso 1 1 calc R
C24 C 0.1932(8) -0.0581(5) 1.1206(11) 0.053(3) Uani 1 1 d .
H24A H 0.1331 -0.0534 1.0565 0.064 Uiso 1 1 calc R
H24B H 0.2021 -0.0853 1.1714 0.064 Uiso 1 1 calc R
C25 C 0.1142(6) 0.0268(5) 0.8987(10) 0.042(2) Uani 1 1 d .
H25 H 0.1583 0.0466 0.9703 0.051 Uiso 1 1 calc R
C26 C 0.0846(7) 0.0584(5) 0.7925(11) 0.048(3) Uani 1 1 d .
H26 H 0.0647 0.0928 0.7930 0.058 Uiso 1 1 calc R
C27 C 0.0095(7) 0.0291(7) 0.6785(9) 0.059(3) Uani 1 1 d .
H27 H 0.0295 -0.0045 0.6748 0.071 Uiso 1 1 calc R
C28 C -0.0570(6) 0.0186(4) 0.6773(9) 0.039(2) Uani 1 1 d .
H28 H -0.0804 0.0521 0.6751 0.047 Uiso 1 1 calc R
C29 C -0.0197(6) -0.0141(5) 0.7918(10) 0.042(2) Uani 1 1 d .
H29 H 0.0017 -0.0484 0.7936 0.051 Uiso 1 1 calc R
C30 C -0.0810(7) -0.0207(5) 0.8031(11) 0.046(3) Uani 1 1 d .
H30A H -0.1279 -0.0414 0.7375 0.055 Uiso 1 1 calc R
H30B H -0.0544 -0.0405 0.8738 0.055 Uiso 1 1 calc R
C31 C -0.1993(7) 0.0129(5) 0.4926(10) 0.049(3) Uani 1 1 d .
H31 H -0.1902 0.0510 0.5043 0.059 Uiso 1 1 calc R
C32 C -0.2321(9) -0.0008(5) 0.3714(10) 0.062(3) Uani 1 1 d .
H32 H -0.2827 0.0202 0.3126 0.074 Uiso 1 1 calc R
C33 C -0.2574(9) -0.0595(6) 0.3444(10) 0.058(3) Uani 1 1 d .
H33 H -0.2067 -0.0811 0.3984 0.069 Uiso 1 1 calc R
C34 C -0.3157(7) -0.0722(5) 0.3603(9) 0.044(2) Uani 1 1 d .
H34 H -0.3691 -0.0537 0.3009 0.052 Uiso 1 1 calc R
C35 C -0.2763(7) -0.0549(6) 0.4816(10) 0.054(3) Uani 1 1 d .
H35 H -0.2229 -0.0739 0.5381 0.065 Uiso 1 1 calc R
C36 C -0.3294(9) -0.0696(8) 0.5083(12) 0.071(4) Uani 1 1 d .
H36A H -0.3343 -0.1077 0.5065 0.085 Uiso 1 1 calc R
H36B H -0.3005 -0.0579 0.5867 0.085 Uiso 1 1 calc R
C37 C -0.4129(6) -0.1457(4) 0.2691(8) 0.037(2) Uani 1 1 d .
H37 H -0.4521 -0.1160 0.2309 0.044 Uiso 1 1 calc R
C38 C -0.4297(6) -0.1813(5) 0.1783(9) 0.039(2) Uani 1 1 d .
H38 H -0.4870 -0.1951 0.1273 0.047 Uiso 1 1 calc R
C39 C -0.3691(6) -0.2265(4) 0.2364(8) 0.036(2) Uani 1 1 d .
H39 H -0.3123 -0.2130 0.2811 0.043 Uiso 1 1 calc R
C40 C -0.3708(6) -0.2560(5) 0.3182(9) 0.041(2) Uani 1 1 d .
H40 H -0.4222 -0.2770 0.2740 0.050 Uiso 1 1 calc R
C41 C -0.3617(7) -0.2185(6) 0.4019(9) 0.052(3) Uani 1 1 d .
H41 H -0.3050 -0.2036 0.4582 0.063 Uiso 1 1 calc R
C42 C -0.3824(9) -0.2471(6) 0.4655(12) 0.057(3) Uani 1 1 d .
H42A H -0.3352 -0.2694 0.5254 0.068 Uiso 1 1 calc R
H42B H -0.3876 -0.2207 0.5049 0.068 Uiso 1 1 calc R
O1 O -0.2703(4) -0.3539(3) 0.5171(6) 0.0436(16) Uani 1 1 d .
O2 O -0.2981(4) -0.2891(3) 0.3888(6) 0.0380(15) Uani 1 1 d .
O3 O -0.3091(5) -0.3648(3) 0.2520(6) 0.053(2) Uani 1 1 d .
O4 O -0.1454(5) -0.4086(4) 0.4260(7) 0.060(2) Uani 1 1 d .
O5 O -0.1907(8) -0.3100(6) 0.7344(9) 0.090(4) Uani 1 1 d .
O6 O 0.0348(5) -0.4068(4) 0.8500(6) 0.052(2) Uani 1 1 d .
O7 O -0.0527(4) -0.3742(3) 0.6608(6) 0.0398(16) Uani 1 1 d .
O8 O 0.0291(5) -0.4336(4) 0.6160(7) 0.061(2) Uani 1 1 d .
O9 O 0.1969(5) -0.3884(4) 0.8013(7) 0.060(2) Uani 1 1 d .
O10 O 0.1752(8) -0.4000(7) 1.1023(9) 0.101(4) Uani 1 1 d .
O11 O 0.3054(4) -0.2932(3) 1.1488(6) 0.0398(16) Uani 1 1 d .
O12 O 0.2093(4) -0.3190(3) 0.9528(6) 0.0370(15) Uani 1 1 d .
O13 O 0.3452(5) -0.3301(4) 0.9671(7) 0.054(2) Uani 1 1 d .
O14 O 0.3729(5) -0.2181(4) 0.9906(8) 0.056(2) Uani 1 1 d .
O15 O 0.4015(6) -0.2264(4) 1.3375(7) 0.061(2) Uani 1 1 d .
O16 O 0.3150(5) -0.0937(3) 1.1711(6) 0.0453(17) Uani 1 1 d .
O17 O 0.3053(4) -0.1599(3) 1.0594(6) 0.0405(16) Uani 1 1 d .
O18 O 0.3985(5) -0.1010(3) 1.0363(7) 0.0461(18) Uani 1 1 d .
O19 O 0.2818(5) -0.0126(4) 0.9149(7) 0.054(2) Uani 1 1 d .
O20 O 0.2275(6) -0.0116(4) 1.1825(8) 0.066(2) Uani 1 1 d .
O21 O 0.0468(4) 0.0175(3) 0.8910(6) 0.0438(17) Uani 1 1 d .
O22 O 0.1477(4) -0.0202(3) 0.8996(6) 0.0448(17) Uani 1 1 d .
O23 O 0.1523(5) 0.0666(4) 0.8015(8) 0.058(2) Uani 1 1 d .
O24 O -0.0219(6) 0.0605(4) 0.5801(9) 0.069(3) Uani 1 1 d .
O25 O -0.1118(5) 0.0261(4) 0.8069(8) 0.0526(19) Uani 1 1 d .
O26 O -0.2570(5) -0.0008(4) 0.4984(7) 0.061(2) Uani 1 1 d .
O27 O -0.1218(5) -0.0124(3) 0.5787(6) 0.0441(17) Uani 1 1 d .
O28 O -0.1700(9) 0.0127(5) 0.3645(9) 0.102(5) Uani 1 1 d .
O29 O -0.2952(9) -0.0699(6) 0.2292(9) 0.106(5) Uani 1 1 d .
O30 O -0.4064(9) -0.0485(9) 0.4331(15) 0.130(6) Uani 1 1 d .
O31 O -0.4247(4) -0.1767(3) 0.3348(6) 0.0412(16) Uani 1 1 d .
O32 O -0.3294(4) -0.1269(3) 0.3444(6) 0.0439(17) Uani 1 1 d .
O33 O -0.4219(4) -0.1504(3) 0.1098(5) 0.0417(16) Uani 1 1 d .
O34 O -0.3894(6) -0.2639(3) 0.1516(7) 0.054(2) Uani 1 1 d .
O35 O -0.4545(8) -0.2778(5) 0.3972(13) 0.092(4) Uani 1 1 d .
Cs1 Cs -0.5000 -0.38382(6) 0.0000 0.0722(4) Uani 1 2 d S
Cs2 Cs 0.14231(8) 0.14194(4) 0.63916(9) 0.0377(3) Uani 0.50 1 d P
O1W O 0.5000 -0.1283(4) 1.5000 0.036(2) Uiso 1 2 d S
O2W O 0.1008(7) -0.5190(5) 0.6202(10) 0.084(3) 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'
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
O1 C1 O2 111.6(9) . .
O1 C1 C2 110.1(8) . .
O2 C1 C2 106.4(8) . .
O3 C2 C3 114.1(8) . .
O3 C2 C1 109.8(8) . .
C3 C2 C1 111.4(8) . .
O4 C3 C2 107.4(8) . .
O4 C3 C4 111.4(8) . .
C2 C3 C4 109.1(7) . .
O7 C4 C5 110.9(8) . .
O7 C4 C3 107.4(7) . .
C5 C4 C3 108.1(8) . .
O1 C5 C4 107.3(8) . .
O1 C5 C6 105.4(8) . .
C4 C5 C6 114.5(8) . .
O5 C6 C5 111.9(10) . .
O5 C6 Cs2 51.6(8) . 3_445
C5 C6 Cs2 101.7(7) . 3_445
O7 C7 O6 112.7(10) . .
O7 C7 C8 109.0(9) . .
O6 C7 C8 108.7(8) . .
O8 C8 C9 110.7(10) . .
O8 C8 C7 109.6(8) . .
C9 C8 C7 110.7(9) . .
O9 C9 C10 106.7(8) . .
O9 C9 C8 111.4(10) . .
C10 C9 C8 109.5(9) . .
C9 C10 O12 109.0(8) . .
C9 C10 C11 110.7(8) . .
O12 C10 C11 106.1(9) . .
O6 C11 C12 105.3(10) . .
O6 C11 C10 108.3(10) . .
C12 C11 C10 113.8(8) . .
O10 C12 C11 112.9(13) . .
O12 C13 O11 110.5(8) . .
O12 C13 C14 110.5(8) . .
O11 C13 C14 110.2(8) . .
O13 C14 C13 109.8(9) . .
O13 C14 C15 116.0(10) . .
C13 C14 C15 105.9(9) . .
O14 C15 C16 108.5(8) . .
O14 C15 C14 108.5(9) . .
C16 C15 C14 108.9(8) . .
O17 C16 C15 106.4(8) . .
O17 C16 C17 109.0(8) . .
C15 C16 C17 110.9(9) . .
O11 C17 C18 105.0(8) . .
O11 C17 C16 111.2(8) . .
C18 C17 C16 112.2(9) . .
O15 C18 C17 111.0(9) . .
O15 C18 Cs2 67.8(7) . 4_547
C17 C18 Cs2 90.6(7) . 4_547
O17 C19 O16 111.0(8) . .
O17 C19 C20 109.2(8) . .
O16 C19 C20 106.3(9) . .
O18 C20 C21 110.2(8) . .
O18 C20 C19 105.9(9) . .
C21 C20 C19 110.7(8) . .
O19 C21 C20 110.2(8) . .
O19 C21 C22 109.8(8) . .
C20 C21 C22 109.1(8) . .
O22 C22 C23 111.3(8) . .
O22 C22 C21 105.2(7) . .
C23 C22 C21 111.4(9) . .
O16 C23 C22 108.8(8) . .
O16 C23 C24 106.5(9) . .
C22 C23 C24 114.1(10) . .
O20 C24 C23 113.6(10) . .
O22 C25 O21 111.7(9) . .
O22 C25 C26 106.2(8) . .
O21 C25 C26 111.1(8) . .
O23 C26 C25 110.1(9) . .
O23 C26 C27 113.0(10) . .
C25 C26 C27 109.2(9) . .
O24 C27 C28 110.7(10) . .
O24 C27 C26 109.0(12) . .
C28 C27 C26 110.6(10) . .
O27 C28 C27 110.5(9) . .
O27 C28 C29 107.1(8) . .
C27 C28 C29 110.2(8) . .
O21 C29 C30 104.8(9) . .
O21 C29 C28 106.5(8) . .
C30 C29 C28 113.0(9) . .
O25 C30 C29 114.8(10) . .
O26 C31 O27 112.3(10) . .
O26 C31 C32 111.1(10) . .
O27 C31 C32 108.4(10) . .
O28 C32 C33 112.2(12) . .
O28 C32 C31 111.7(10) . .
C33 C32 C31 109.2(10) . .
O29 C33 C34 111.3(11) . .
O29 C33 C32 108.5(11) . .
C34 C33 C32 110.4(11) . .
O32 C34 C33 106.6(9) . .
O32 C34 C35 112.1(10) . .
C33 C34 C35 109.6(9) . .
O26 C35 C34 110.8(11) . .
O26 C35 C36 111.9(11) . .
C34 C35 C36 113.2(10) . .
O30 C36 C35 113.3(14) . .
O32 C37 O31 110.3(7) . .
O32 C37 C38 109.1(7) . .
O31 C37 C38 107.8(9) . .
O33 C38 C39 111.2(8) . .
O33 C38 C37 108.0(9) . .
C39 C38 C37 110.1(8) . .
O34 C39 C38 111.1(8) . .
O34 C39 C40 107.1(9) . .
C38 C39 C40 111.4(8) . .
O2 C40 C39 106.4(7) . .
O2 C40 C41 106.4(8) . .
C39 C40 C41 111.5(10) . .
O31 C41 C40 109.2(8) . .
O31 C41 C42 104.8(9) . .
C40 C41 C42 110.6(11) . .
O35 C42 C41 116.7(11) . .
O35 C42 Cs2 69.8(7) . 3_445
C41 C42 Cs2 152.0(8) . 3_445
C1 O1 C5 112.1(7) . .
C1 O1 Cs2 129.2(5) . 3_445
C5 O1 Cs2 114.3(5) . 3_445
C1 O2 C40 117.4(8) . .
C2 O3 Cs1 132.2(6) . .
C6 O5 Cs2 107.8(10) . 3_445
C7 O6 C11 113.7(8) . .
C7 O7 C4 117.2(8) . .
C12 O10 Cs2 112.9(9) . 4_547
C17 O11 C13 114.9(7) . .
C17 O11 Cs2 126.6(5) . 4_547
C13 O11 Cs2 118.5(6) . 4_547
C13 O12 C10 117.5(8) . .
C14 O13 Cs1 130.0(6) . 1_656
C18 O15 Cs2 90.8(7) . 4_547
C19 O16 C23 112.5(7) . .
C19 O17 C16 117.3(8) . .
C25 O21 C29 113.7(8) . .
C25 O21 Cs1 118.2(6) . 3_556
C29 O21 Cs1 120.1(5) . 3_556
C25 O22 C22 118.2(8) . .
C26 O23 Cs2 122.9(7) . .
C27 O24 Cs2 159.7(8) . 2_556
C27 O24 Cs2 112.4(7) . .
Cs2 O24 Cs2 81.4(2) 2_556 .
C30 O25 Cs1 125.1(7) . 3_556
C31 O26 C35 113.9(9) . .
C31 O27 C28 116.1(8) . .
C32 O28 Cs2 114.6(10) . 2_556
C37 O31 C41 111.3(7) . .
C34 O32 C37 118.5(8) . .
C39 O34 Cs1 144.5(6) . .
C42 O35 Cs2 88.2(8) . 3_445
O25 Cs1 O25 88.8(3) 3_444 4_446
O25 Cs1 O3 139.9(2) 3_444 .
O25 Cs1 O3 56.3(2) 4_446 .
O25 Cs1 O3 56.3(2) 3_444 2_455
O25 Cs1 O3 139.9(2) 4_446 2_455
O3 Cs1 O3 163.0(3) . 2_455
O25 Cs1 O13 117.9(2) 3_444 2_556
O25 Cs1 O13 96.41(19) 4_446 2_556
O3 Cs1 O13 55.8(2) . 2_556
O3 Cs1 O13 116.3(2) 2_455 2_556
O25 Cs1 O13 96.41(19) 3_444 1_454
O25 Cs1 O13 117.9(2) 4_446 1_454
O3 Cs1 O13 116.3(2) . 1_454
O3 Cs1 O13 55.8(2) 2_455 1_454
O13 Cs1 O13 132.1(3) 2_556 1_454
O25 Cs1 O21 47.63(17) 3_444 3_444
O25 Cs1 O21 70.8(2) 4_446 3_444
O3 Cs1 O21 97.81(18) . 3_444
O3 Cs1 O21 94.07(19) 2_455 3_444
O13 Cs1 O21 76.2(2) 2_556 3_444
O13 Cs1 O21 143.96(18) 1_454 3_444
O25 Cs1 O21 70.8(2) 3_444 4_446
O25 Cs1 O21 47.63(17) 4_446 4_446
O3 Cs1 O21 94.07(19) . 4_446
O3 Cs1 O21 97.81(18) 2_455 4_446
O13 Cs1 O21 143.96(18) 2_556 4_446
O13 Cs1 O21 76.2(2) 1_454 4_446
O21 Cs1 O21 90.8(3) 3_444 4_446
O25 Cs1 O34 164.6(2) 3_444 .
O25 Cs1 O34 104.3(2) 4_446 .
O3 Cs1 O34 49.5(2) . .
O3 Cs1 O34 113.5(2) 2_455 .
O13 Cs1 O34 53.4(2) 2_556 .
O13 Cs1 O34 84.7(2) 1_454 .
O21 Cs1 O34 128.96(18) 3_444 .
O21 Cs1 O34 124.14(18) 4_446 .
O25 Cs1 O34 104.3(2) 3_444 2_455
O25 Cs1 O34 164.6(2) 4_446 2_455
O3 Cs1 O34 113.5(2) . 2_455
O3 Cs1 O34 49.5(2) 2_455 2_455
O13 Cs1 O34 84.7(2) 2_556 2_455
O13 Cs1 O34 53.4(2) 1_454 2_455
O21 Cs1 O34 124.14(18) 3_444 2_455
O21 Cs1 O34 128.96(18) 4_446 2_455
O34 Cs1 O34 64.1(3) . 2_455
O23 Cs2 O5 117.3(3) . 3
O23 Cs2 O11 71.0(2) . 4_557
O5 Cs2 O11 80.6(2) 3 4_557
O23 Cs2 O24 91.8(3) . 2_556
O5 Cs2 O24 126.0(3) 3 2_556
O11 Cs2 O24 153.3(2) 4_557 2_556
O23 Cs2 O28 59.8(3) . 2_556
O5 Cs2 O28 103.0(4) 3 2_556
O11 Cs2 O28 126.4(2) 4_557 2_556
O24 Cs2 O28 52.0(3) 2_556 2_556
O23 Cs2 O10 56.8(3) . 4_557
O5 Cs2 O10 60.8(3) 3 4_557
O11 Cs2 O10 67.6(3) 4_557 4_557
O24 Cs2 O10 120.3(3) 2_556 4_557
O28 Cs2 O10 68.4(3) 2_556 4_557
O23 Cs2 O35 156.5(2) . 3
O5 Cs2 O35 85.8(3) 3 3
O11 Cs2 O35 111.2(3) 4_557 3
O24 Cs2 O35 76.7(3) 2_556 3
O28 Cs2 O35 122.5(3) 2_556 3
O10 Cs2 O35 146.6(3) 4_557 3
O23 Cs2 O1 135.8(2) . 3
O5 Cs2 O1 49.3(2) 3 3
O11 Cs2 O1 128.76(19) 4_557 3
O24 Cs2 O1 77.8(2) 2_556 3
O28 Cs2 O1 81.1(3) 2_556 3
O10 Cs2 O1 91.7(2) 4_557 3
O35 Cs2 O1 62.3(2) 3 3
O23 Cs2 O15 111.4(2) . 4_557
O5 Cs2 O15 83.9(3) 3 4_557
O11 Cs2 O15 47.78(19) 4_557 4_557
O24 Cs2 O15 128.6(2) 2_556 4_557
O28 Cs2 O15 170.5(3) 2_556 4_557
O10 Cs2 O15 110.6(3) 4_557 4_557
O35 Cs2 O15 63.9(3) 3 4_557
O1 Cs2 O15 108.4(2) 3 4_557
O23 Cs2 O24 50.0(2) . .
O5 Cs2 O24 166.1(3) 3 .
O11 Cs2 O24 97.9(2) 4_557 .
O24 Cs2 O24 55.8(3) 2_556 .
O28 Cs2 O24 66.7(3) 2_556 .
O10 Cs2 O24 105.8(3) 4_557 .
O35 Cs2 O24 107.4(3) 3 .
O1 Cs2 O24 133.2(2) 3 .
O15 Cs2 O24 105.3(2) 4_557 .
O23 Cs2 C42 168.0(3) . 3
O5 Cs2 C42 65.2(3) 3 3
O11 Cs2 C42 98.6(3) 4_557 3
O24 Cs2 C42 95.6(3) 2_556 3
O28 Cs2 C42 132.0(3) 2_556 3
O10 Cs2 C42 125.7(3) 4_557 3
O35 Cs2 C42 22.0(3) 3 3
O1 Cs2 C42 55.4(2) 3 3
O15 Cs2 C42 56.7(2) 4_557 3
O24 Cs2 C42 128.5(3) . 3
O23 Cs2 C6 112.6(2) . 3
O5 Cs2 C6 20.5(3) 3 3
O11 Cs2 C6 97.3(2) 4_557 3
O24 Cs2 C6 108.2(3) 2_556 3
O28 Cs2 C6 83.6(4) 2_556 3
O10 Cs2 C6 57.6(3) 4_557 3
O35 Cs2 C6 90.6(3) 3 3
O1 Cs2 C6 37.5(2) 3 3
O15 Cs2 C6 104.0(3) 4_557 3
O24 Cs2 C6 150.1(3) . 3
C42 Cs2 C6 73.9(3) 3 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.409(12) .
C1 O2 1.419(14) .
C1 C2 1.565(16) .
C2 O3 1.407(12) .
C2 C3 1.492(13) .
C3 O4 1.421(13) .
C3 C4 1.552(12) .
C4 O7 1.430(11) .
C4 C5 1.505(15) .
C5 O1 1.441(12) .
C5 C6 1.523(13) .
C6 O5 1.386(17) .
C6 Cs2 3.764(14) 3_445
C7 O7 1.377(14) .
C7 O6 1.412(13) .
C7 C8 1.547(16) .
C8 O8 1.450(13) .
C8 C9 1.515(17) .
C9 O9 1.449(12) .
C9 C10 1.473(14) .
C10 O12 1.479(13) .
C10 C11 1.561(13) .
C11 O6 1.452(16) .
C11 C12 1.528(13) .
C12 O10 1.47(2) .
C13 O12 1.393(11) .
C13 O11 1.451(12) .
C13 C14 1.518(14) .
C14 O13 1.394(14) .
C14 C15 1.519(16) .
C15 O14 1.430(12) .
C15 C16 1.503(15) .
C16 O17 1.444(14) .
C16 C17 1.531(14) .
C17 O11 1.412(14) .
C17 C18 1.522(14) .
C18 O15 1.406(15) .
C18 Cs2 3.849(13) 4_547
C19 O17 1.391(13) .
C19 O16 1.445(12) .
C19 C20 1.546(15) .
C20 O18 1.459(13) .
C20 C21 1.506(15) .
C21 O19 1.436(13) .
C21 C22 1.515(13) .
C22 O22 1.454(12) .
C22 C23 1.494(16) .
C23 O16 1.456(13) .
C23 C24 1.519(15) .
C24 O20 1.378(16) .
C25 O22 1.396(13) .
C25 O21 1.420(12) .
C25 C26 1.540(17) .
C26 O23 1.411(13) .
C26 C27 1.556(18) .
C27 O24 1.430(15) .
C27 C28 1.475(16) .
C28 O27 1.420(13) .
C28 C29 1.609(14) .
C29 O21 1.442(13) .
C29 C30 1.485(14) .
C30 O25 1.388(15) .
C31 O26 1.376(16) .
C31 O27 1.404(14) .
C31 C32 1.550(16) .
C32 O28 1.482(19) .
C32 C33 1.543(19) .
C33 O29 1.410(14) .
C33 C34 1.502(17) .
C34 O32 1.405(15) .
C34 C35 1.524(13) .
C35 O26 1.408(17) .
C35 C36 1.536(18) .
C36 O30 1.34(2) .
C37 O32 1.414(12) .
C37 O31 1.460(12) .
C37 C38 1.510(14) .
C38 O33 1.438(12) .
C38 C39 1.499(15) .
C39 O34 1.438(13) .
C39 C40 1.516(14) .
C40 O2 1.431(13) .
C40 C41 1.525(16) .
C41 O31 1.464(14) .
C41 C42 1.540(17) .
C42 O35 1.39(2) .
C42 Cs2 3.699(13) 3_445
O1 Cs2 3.540(6) 3_445
O3 Cs1 3.266(8) .
O5 Cs2 3.100(14) 3_445
O10 Cs2 3.364(12) 4_547
O11 Cs2 3.153(6) 4_547
O13 Cs1 3.357(7) 1_656
O15 Cs2 3.564(10) 4_547
O21 Cs1 3.568(8) 3_556
O23 Cs2 3.080(10) .
O24 Cs2 3.260(9) 2_556
O24 Cs2 3.678(10) .
O25 Cs1 3.199(9) 3_556
O28 Cs2 3.342(12) 2_556
O34 Cs1 3.587(9) .
O35 Cs2 3.474(12) 3_445
Cs1 O25 3.199(9) 3_444
Cs1 O25 3.199(9) 4_446
Cs1 O3 3.266(8) 2_455
Cs1 O13 3.357(7) 2_556
Cs1 O13 3.357(7) 1_454
Cs1 O21 3.568(8) 3_444
Cs1 O21 3.568(8) 4_446
Cs1 O34 3.587(9) 2_455
Cs2 O5 3.100(14) 3
Cs2 O11 3.153(7) 4_557
Cs2 O24 3.260(9) 2_556
Cs2 O28 3.342(12) 2_556
Cs2 O10 3.364(12) 4_557
Cs2 O35 3.474(12) 3
Cs2 O1 3.540(6) 3
Cs2 O15 3.564(10) 4_557
Cs2 C42 3.699(13) 3
Cs2 C6 3.764(14) 3
