#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207955.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_7207955
loop_
_publ_author_name
'Chen, Kai'
'Liang, Li-Li'
'Cong, Hang'
'Xiao, Xin'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
'Tao, Zhu'
_publ_section_title
;
 p-Hydroxybenzoic acid-induced formation of a novel framework based on
 direct coordination of caesium ions to cucurbit[8]uril
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3862
_journal_paper_doi               10.1039/c2ce06505c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C138 H132 Cl Cs N64 O59'
_chemical_formula_sum            'C138 H132 Cl Cs N64 O59'
_chemical_formula_weight         3799.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 131.554(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.477(12)
_cell_length_b                   21.751(6)
_cell_length_c                   26.908(15)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.54
_cell_volume                     17290(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57815
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7808
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.178
_refine_diff_density_min         -2.930
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         15207
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.379
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1740P)²+31.9342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3201
_refine_ls_wR_factor_ref         0.3432
_reflns_number_gt                10827
_reflns_number_total             15315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06505c.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O4W O 0.9311(4) 0.4980(5) 0.2474(6) 0.159(4) Uani 1 1 d U . .
O5W O 0.0969(3) 0.8202(3) 0.3553(4) 0.098(2) Uani 1 1 d . . .
C1 C 0.94239(18) 0.2690(2) 0.5005(3) 0.0282(12) Uani 1 1 d . A 1
C2 C 0.99431(18) 0.2576(2) 0.6163(3) 0.0278(11) Uani 1 1 d . A 1
H2 H 1.0035 0.2170 0.6384 0.033 Uiso 1 1 calc R A 1
C3 C 0.94803(17) 0.2781(2) 0.5926(3) 0.0248(11) Uani 1 1 d . A 1
H3 H 0.9353 0.2469 0.6030 0.030 Uiso 1 1 calc R A 1
C4 C 1.00384(19) 0.3474(3) 0.6717(3) 0.0298(12) Uani 1 1 d . A 1
C5 C 0.87095(18) 0.2845(2) 0.4770(3) 0.0269(11) Uani 1 1 d . A 1
H5A H 0.8622 0.2550 0.4943 0.032 Uiso 1 1 calc R A 1
H5B H 0.8588 0.2696 0.4335 0.032 Uiso 1 1 calc R A 1
C6 C 0.92656(19) 0.3605(3) 0.6321(3) 0.0321(12) Uani 1 1 d . A 1
H6A H 0.9125 0.3275 0.6377 0.038 Uiso 1 1 calc R A 1
H6B H 0.9431 0.3870 0.6715 0.038 Uiso 1 1 calc R A 1
C7 C 0.82630(17) 0.3756(2) 0.4105(3) 0.0246(11) Uani 1 1 d . A 1
C8 C 0.84884(19) 0.3700(3) 0.5155(3) 0.0306(12) Uani 1 1 d . A 1
H8 H 0.8360 0.3410 0.5276 0.037 Uiso 1 1 calc R A 1
C9 C 0.81772(19) 0.4275(3) 0.4778(3) 0.0284(12) Uani 1 1 d . A 1
H9 H 0.7895 0.4244 0.4700 0.034 Uiso 1 1 calc R A 1
C10 C 0.88802(19) 0.4575(3) 0.5774(3) 0.0287(12) Uani 1 1 d . A 1
C11 C 0.77545(18) 0.4660(2) 0.3597(2) 0.0267(11) Uani 1 1 d . A 1
H11A H 0.7651 0.4458 0.3191 0.032 Uiso 1 1 calc R A 1
H11B H 0.7492 0.4709 0.3561 0.032 Uiso 1 1 calc R A 1
C12 C 0.83031(19) 0.5394(2) 0.5144(3) 0.0287(12) Uani 1 1 d . A 1
H12A H 0.8494 0.5592 0.5581 0.034 Uiso 1 1 calc R A 1
H12B H 0.7993 0.5381 0.4973 0.034 Uiso 1 1 calc R A 1
C13 C 0.79885(17) 0.5443(2) 0.3219(2) 0.0246(11) Uani 1 1 d . A 1
C14 C 0.79331(18) 0.5765(2) 0.3989(3) 0.0252(11) Uani 1 1 d . A 1
H14 H 0.7639 0.5808 0.3874 0.030 Uiso 1 1 calc R A 1
C15 C 0.80350(17) 0.6323(2) 0.3757(2) 0.0245(11) Uani 1 1 d . A 1
H15 H 0.7792 0.6637 0.3540 0.029 Uiso 1 1 calc R A 1
C16 C 0.86017(18) 0.6230(3) 0.4910(3) 0.0296(12) Uani 1 1 d . A 1
C17 C 0.80494(17) 0.6418(3) 0.2826(3) 0.0276(11) Uani 1 1 d . A 1
H17A H 0.7826 0.6747 0.2650 0.033 Uiso 1 1 calc R A 1
H17B H 0.7945 0.6152 0.2454 0.033 Uiso 1 1 calc R A 1
C18 C 0.8634(2) 0.7147(3) 0.4413(3) 0.0341(13) Uani 1 1 d . A 1
H18A H 0.8839 0.7279 0.4878 0.041 Uiso 1 1 calc R A 1
H18B H 0.8381 0.7438 0.4156 0.041 Uiso 1 1 calc R A 1
C19 C 0.86869(18) 0.6559(3) 0.2866(2) 0.0278(12) Uani 1 1 d . A 1
C20 C 0.86477(18) 0.7252(3) 0.3489(3) 0.0294(12) Uani 1 1 d . A 1
H20 H 0.8409 0.7571 0.3275 0.035 Uiso 1 1 calc R A 1
C21 C 0.90400(18) 0.7445(3) 0.3511(3) 0.0298(12) Uani 1 1 d . A 1
H21 H 0.8987 0.7857 0.3314 0.036 Uiso 1 1 calc R A 1
C22 C 0.9325(2) 0.7322(3) 0.4590(3) 0.0336(13) Uani 1 1 d . A 1
C23 C 0.92607(19) 0.7044(3) 0.2874(3) 0.0370(14) Uani 1 1 d . . 1
H23A H 0.9201 0.7458 0.2687 0.044 Uiso 1 1 calc R . 1
H23B H 0.9133 0.6747 0.2514 0.044 Uiso 1 1 calc R . 1
C24 C 0.98492(19) 0.7779(3) 0.4499(3) 0.0342(13) Uani 1 1 d . . 1
H24A H 0.9767 0.8172 0.4266 0.041 Uiso 1 1 calc R . 1
H24B H 1.0016 0.7869 0.4968 0.041 Uiso 1 1 calc R . 1
C25 C 0.83899(17) 0.8774(2) 0.7542(2) 0.0219(10) Uani 1 1 d . B 1
C26 C 0.91490(17) 0.8747(3) 0.8023(3) 0.0271(11) Uani 1 1 d . B 1
H26 H 0.9398 0.8963 0.8439 0.033 Uiso 1 1 calc R B 1
C27 C 0.90271(17) 0.8138(2) 0.8163(2) 0.0256(11) Uani 1 1 d . B 1
H27 H 0.9207 0.8076 0.8645 0.031 Uiso 1 1 calc R B 1
C28 C 0.93006(17) 0.7937(3) 0.7632(3) 0.0316(13) Uani 1 1 d . . 1
C29 C 0.83211(18) 0.7824(2) 0.7953(3) 0.0247(11) Uani 1 1 d . B 1
H29A H 0.8530 0.7746 0.8433 0.030 Uiso 1 1 calc R B 1
H29B H 0.8061 0.8052 0.7833 0.030 Uiso 1 1 calc R B 1
C30 C 0.91618(18) 0.7035(3) 0.8016(3) 0.0322(12) Uani 1 1 d . B 1
H30A H 0.9327 0.6971 0.8488 0.039 Uiso 1 1 calc R B 1
H30B H 0.9337 0.6842 0.7920 0.039 Uiso 1 1 calc R B 1
C31 C 0.77216(17) 0.7060(2) 0.7214(2) 0.0243(11) Uani 1 1 d . B 1
C32 C 0.84731(17) 0.6724(2) 0.7838(3) 0.0243(11) Uani 1 1 d . B 1
H32 H 0.8676 0.6669 0.8325 0.029 Uiso 1 1 calc R B 1
C33 C 0.81488(16) 0.6176(2) 0.7462(2) 0.0232(11) Uani 1 1 d . B 1
H33 H 0.8203 0.5856 0.7770 0.028 Uiso 1 1 calc R B 1
C34 C 0.86087(18) 0.6254(3) 0.7211(3) 0.0289(12) Uani 1 1 d . B 1
C35 C 0.73037(17) 0.6088(2) 0.6795(3) 0.0259(11) Uani 1 1 d . B 1
H35A H 0.7065 0.6361 0.6686 0.031 Uiso 1 1 calc R B 1
H35B H 0.7373 0.5791 0.7126 0.031 Uiso 1 1 calc R B 1
C36 C 0.81585(17) 0.5312(3) 0.6849(3) 0.0304(12) Uani 1 1 d . B 1
H36A H 0.8231 0.5052 0.7206 0.036 Uiso 1 1 calc R B 1
H36B H 0.8360 0.5193 0.6772 0.036 Uiso 1 1 calc R B 1
C37 C 0.67159(17) 0.5863(2) 0.5596(3) 0.0252(11) Uani 1 1 d . B 1
C38 C 0.73179(17) 0.5167(2) 0.6231(3) 0.0260(11) Uani 1 1 d . B 1
H38 H 0.7394 0.4912 0.6598 0.031 Uiso 1 1 calc R B 1
C39 C 0.69302(17) 0.4882(2) 0.5546(2) 0.0239(11) Uani 1 1 d . B 1
H39 H 0.6812 0.4503 0.5586 0.029 Uiso 1 1 calc R B 1
C40 C 0.75844(18) 0.4928(2) 0.5698(3) 0.0257(11) Uani 1 1 d . B 1
C41 C 0.61260(18) 0.5258(3) 0.4595(3) 0.0312(12) Uani 1 1 d . B 1
H41A H 0.6039 0.4840 0.4607 0.037 Uiso 1 1 calc R B 1
H41B H 0.5927 0.5545 0.4578 0.037 Uiso 1 1 calc R B 1
C42 C 0.6929(2) 0.4405(2) 0.4679(3) 0.0305(12) Uani 1 1 d . B 1
H42A H 0.6763 0.4062 0.4667 0.037 Uiso 1 1 calc R B 1
H42B H 0.7165 0.4231 0.4695 0.037 Uiso 1 1 calc R B 1
C43 C 0.57889(17) 0.5788(3) 0.3547(3) 0.0310(12) Uani 1 1 d . B 1
C44 C 0.61474(18) 0.4846(2) 0.3730(3) 0.0266(11) Uani 1 1 d . B 1
H44 H 0.5998 0.4455 0.3679 0.032 Uiso 1 1 calc R B 1
C45 C 0.59495(18) 0.5114(2) 0.3055(3) 0.0265(11) Uani 1 1 d . B 1
H45 H 0.5730 0.4826 0.2689 0.032 Uiso 1 1 calc R B 1
C46 C 0.67332(18) 0.4941(2) 0.3712(2) 0.0243(11) Uani 1 1 d . B 1
C47 C 0.54566(18) 0.6042(3) 0.2408(3) 0.0347(13) Uani 1 1 d . . 1
H47A H 0.5253 0.6294 0.2413 0.042 Uiso 1 1 calc R . 1
H47B H 0.5269 0.5772 0.2018 0.042 Uiso 1 1 calc R . 1
C48 C 0.86890(19) 0.9727(2) 0.7446(3) 0.0271(11) Uani 1 1 d . . 1
H48A H 0.8952 0.9957 0.7822 0.033 Uiso 1 1 calc R . 1
H48B H 0.8419 0.9903 0.7340 0.033 Uiso 1 1 calc R . 1
C49 C 0.82348(19) 0.7524(3) 0.5164(3) 0.0334(13) Uani 1 1 d . A 1
C50 C 0.8255(2) 0.7080(3) 0.5561(3) 0.0358(13) Uani 1 1 d . A 1
H50 H 0.8520 0.7029 0.6008 0.043 Uiso 1 1 calc R A 1
C51 C 0.7847(2) 0.7601(3) 0.4503(3) 0.0357(13) Uani 1 1 d . A 1
H51 H 0.7836 0.7902 0.4242 0.043 Uiso 1 1 calc R A 1
C52 C 0.7883(2) 0.6724(3) 0.5289(3) 0.0355(13) Uani 1 1 d . A 1
H52 H 0.7894 0.6427 0.5553 0.043 Uiso 1 1 calc R A 1
C53 C 0.7477(2) 0.7230(3) 0.4233(3) 0.0342(13) Uani 1 1 d . A 1
H53 H 0.7217 0.7270 0.3781 0.041 Uiso 1 1 calc R A 1
C54 C 0.7486(2) 0.6795(3) 0.4625(3) 0.0351(13) Uani 1 1 d . A 1
C55 C 0.7080(2) 0.6433(3) 0.4345(3) 0.0390(14) Uani 1 1 d . A 1
C56 C 0.9594(3) 0.5342(7) 0.5471(6) 0.094(3) Uani 1 1 d . C 1
C57 C 0.9700(4) 0.5741(6) 0.5257(5) 0.092(3) Uani 1 1 d . C 1
H57 H 0.9858 0.6093 0.5516 0.111 Uiso 1 1 calc R C 1
C58 C 0.9368(3) 0.4859(7) 0.5126(5) 0.103(4) Uani 1 1 d . C 1
H58 H 0.9285 0.4586 0.5300 0.123 Uiso 1 1 calc R C 1
C59 C 0.9592(4) 0.5679(5) 0.4650(6) 0.096(4) Uani 1 1 d . C 1
H59 H 0.9669 0.5986 0.4494 0.115 Uiso 1 1 calc R C 1
C60 C 0.9238(3) 0.4711(5) 0.4519(5) 0.088(3) Uani 1 1 d . C 1
H60 H 0.9078 0.4347 0.4293 0.106 Uiso 1 1 calc R C 1
C61 C 0.9354(4) 0.5119(5) 0.4262(6) 0.087(3) Uani 1 1 d U C 1
C62 C 0.9287(4) 0.4996(6) 0.3689(5) 0.089(3) Uani 1 1 d . C 1
C63 C 0.1727(3) 0.8170(4) 0.3374(5) 0.076(2) Uani 1 1 d . D 1
C64 C 0.1867(4) 0.7730(6) 0.3846(7) 0.105(4) Uani 1 1 d . D 1
H64 H 0.1741 0.7705 0.4043 0.127 Uiso 1 1 calc R D 1
C65 C 0.1915(3) 0.8232(4) 0.3083(5) 0.074(2) Uani 1 1 d . D 1
H65 H 0.1813 0.8544 0.2768 0.089 Uiso 1 1 calc R D 1
C66 C 0.2217(5) 0.7310(7) 0.4026(7) 0.115(4) Uani 1 1 d . D 1
H66 H 0.2313 0.6998 0.4337 0.138 Uiso 1 1 calc R D 1
C67 C 0.2265(3) 0.7820(4) 0.3267(5) 0.078(3) Uani 1 1 d . D 1
H67 H 0.2395 0.7850 0.3076 0.094 Uiso 1 1 calc R D 1
C68 C 0.2410(3) 0.7355(4) 0.3756(4) 0.065(2) Uani 1 1 d U D 1
C69 C 0.2766(4) 0.6909(5) 0.3965(5) 0.084(3) Uani 1 1 d . D 1
Cl1 Cl 0.0000 0.22180(13) 0.7500 0.0656(8) Uani 1 2 d S E 1
Cs1 Cs 0.95639(5) 0.72407(9) 0.64668(7) 0.0993(5) Uani 0.50 1 d P . 1
O6W O 0.9877(7) 0.623(2) 0.5970(9) 0.26(2) Uani 0.50 1 d P C 1
O7W O 0.9655(9) 0.6204(12) 0.748(2) 0.218(16) Uani 0.50 1 d P . 1
O1W O 0.9413(5) 0.6303(8) 0.6862(7) 0.089(4) Uani 0.50 1 d P F 2
O2W O 0.9916(5) 0.6527(7) 0.6644(10) 0.146(9) Uani 0.50 1 d P G 2
O3W O 1.0000 0.7016(3) 0.7500 0.0369(13) Uani 1 2 d S H 2
N1 N 0.98604(15) 0.2554(2) 0.5552(2) 0.0300(10) Uani 1 1 d . . .
N2 N 0.91980(14) 0.2865(2) 0.5214(2) 0.0250(9) Uani 1 1 d . . .
N3 N 1.02464(15) 0.3051(2) 0.6613(2) 0.0289(10) Uani 1 1 d . . .
N4 N 0.95840(15) 0.3337(2) 0.6282(2) 0.0270(10) Uani 1 1 d . . .
N5 N 0.85060(15) 0.3435(2) 0.4685(2) 0.0282(10) Uani 1 1 d . . .
N6 N 0.80882(15) 0.4267(2) 0.4167(2) 0.0277(10) Uani 1 1 d . . .
N7 N 0.89143(15) 0.3964(2) 0.5741(2) 0.0289(10) Uani 1 1 d . . .
N8 N 0.84599(15) 0.4771(2) 0.5222(2) 0.0300(10) Uani 1 1 d . . .
N9 N 0.79318(14) 0.52564(19) 0.3647(2) 0.0238(9) Uani 1 1 d . . .
N10 N 0.80704(15) 0.6063(2) 0.3298(2) 0.0267(10) Uani 1 1 d . . .
N11 N 0.83080(15) 0.5764(2) 0.4702(2) 0.0275(10) Uani 1 1 d . . .
N12 N 0.84630(15) 0.6555(2) 0.4366(2) 0.0292(10) Uani 1 1 d . . .
N13 N 0.84824(15) 0.6692(2) 0.3107(2) 0.0278(10) Uani 1 1 d . . .
N14 N 0.90335(15) 0.6974(2) 0.3134(2) 0.0326(11) Uani 1 1 d . . .
N15 N 0.88729(16) 0.7172(2) 0.4176(2) 0.0305(10) Uani 1 1 d . . .
N16 N 0.94327(15) 0.7441(2) 0.4220(2) 0.0345(11) Uani 1 1 d . . .
N17 N 0.87326(14) 0.90927(19) 0.7641(2) 0.0230(9) Uani 1 1 d . . .
N18 N 0.85475(14) 0.81999(19) 0.7806(2) 0.0246(9) Uani 1 1 d . . .
N19 N 0.92810(14) 0.8560(2) 0.7657(2) 0.0292(10) Uani 1 1 d . . .
N20 N 0.91328(15) 0.7681(2) 0.7893(2) 0.0300(10) Uani 1 1 d . . .
N21 N 0.81662(14) 0.72465(19) 0.7609(2) 0.0245(9) Uani 1 1 d . . .
N22 N 0.77031(14) 0.64467(19) 0.7079(2) 0.0242(9) Uani 1 1 d . . .
N23 N 0.87220(15) 0.6731(2) 0.7623(2) 0.0291(10) Uani 1 1 d . . .
N24 N 0.82437(14) 0.5952(2) 0.7060(2) 0.0262(9) Uani 1 1 d . . .
N25 N 0.71374(14) 0.5758(2) 0.6198(2) 0.0256(9) Uani 1 1 d . . .
N26 N 0.65899(15) 0.5367(2) 0.5202(2) 0.0275(10) Uani 1 1 d . . .
N27 N 0.76871(15) 0.5197(2) 0.6240(2) 0.0287(10) Uani 1 1 d . . .
N28 N 0.71427(15) 0.4755(2) 0.5278(2) 0.0286(10) Uani 1 1 d . . .
N29 N 0.60565(15) 0.5330(2) 0.3999(2) 0.0304(10) Uani 1 1 d . . .
N30 N 0.57299(15) 0.5669(2) 0.2997(2) 0.0319(11) Uani 1 1 d . . .
N31 N 0.66191(15) 0.4757(2) 0.4072(2) 0.0274(10) Uani 1 1 d . . .
N32 N 0.63462(15) 0.5195(2) 0.3123(2) 0.0274(10) Uani 1 1 d . . .
O1 O 0.92547(13) 0.26585(19) 0.44279(18) 0.0342(9) Uani 1 1 d . . .
O2 O 0.82012(13) 0.36106(17) 0.36119(18) 0.0304(8) Uani 1 1 d . . .
O3 O 0.79594(13) 0.51163(17) 0.28234(18) 0.0315(9) Uani 1 1 d . . .
O4 O 0.85747(13) 0.6158(2) 0.24668(19) 0.0364(9) Uani 1 1 d . . .
O5 O 1.02232(14) 0.38885(19) 0.71221(19) 0.0376(10) Uani 1 1 d . . .
O6 O 0.91825(14) 0.49070(19) 0.62362(19) 0.0368(9) Uani 1 1 d . . .
O7 O 0.89342(13) 0.63554(19) 0.54868(19) 0.0372(9) Uani 1 1 d . . .
O8 O 0.95884(14) 0.7348(2) 0.5201(2) 0.0403(10) Uani 1 1 d . . .
O9 O 0.80160(12) 0.89817(16) 0.72764(18) 0.0278(8) Uani 1 1 d . . .
O10 O 0.74047(12) 0.73798(17) 0.70241(19) 0.0293(8) Uani 1 1 d . . .
O11 O 0.64858(12) 0.63246(17) 0.54402(18) 0.0305(8) Uani 1 1 d . . .
O12 O 0.56246(12) 0.62143(19) 0.3612(2) 0.0362(9) Uani 1 1 d . . .
O13 O 0.94467(14) 0.7656(2) 0.7418(2) 0.0408(10) Uani 1 1 d . . .
O14 O 0.87947(14) 0.6119(2) 0.7001(2) 0.0417(10) Uani 1 1 d . . .
O15 O 0.78498(13) 0.48295(18) 0.56130(18) 0.0323(9) Uani 1 1 d . . .
O16 O 0.70949(13) 0.48853(19) 0.38678(19) 0.0356(9) Uani 1 1 d . . .
O17 O 0.86135(14) 0.7870(2) 0.5464(2) 0.0415(10) Uani 1 1 d . . .
H17 H 0.8590 0.8292 0.5371 0.050 Uiso 1 1 calc R A 1
O18 O 0.70682(17) 0.6062(2) 0.4685(3) 0.0527(12) Uani 1 1 d . . .
O19 O 0.67270(17) 0.6538(2) 0.3726(2) 0.0566(13) Uani 1 1 d . . .
H19 H 0.6514 0.6317 0.3611 0.085 Uiso 1 1 calc R A 1
O20 O 0.9760(3) 0.5450(4) 0.6155(4) 0.098(2) Uani 1 1 d . . .
H20A H 0.9663 0.5174 0.6246 0.147 Uiso 1 1 calc R C 1
O21 O 0.9444(3) 0.5414(4) 0.3524(4) 0.110(3) Uani 1 1 d . . .
H21A H 0.9394 0.5298 0.3186 0.164 Uiso 1 1 calc R C 1
O22 O 0.9081(2) 0.4548(4) 0.3381(4) 0.108(3) Uani 1 1 d . . .
O23 O 0.1393(2) 0.8573(3) 0.3177(4) 0.092(2) Uani 1 1 d . . .
H23 H 0.1299 0.8490 0.3367 0.138 Uiso 1 1 calc R D 1
O24 O 0.2892(2) 0.6928(3) 0.3632(3) 0.0725(16) Uani 1 1 d . . .
H24 H 0.3096 0.6672 0.3784 0.109 Uiso 1 1 calc R D 1
O25 O 0.2952(4) 0.6619(5) 0.4439(7) 0.164(5) 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'
Cl Cl 0.1484 0.1585 '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 N1 126.6(5) . .
O1 C1 N2 125.2(5) . .
N1 C1 N2 108.3(5) . .
N3 C2 N1 114.6(4) . .
N3 C2 C3 103.7(4) . .
N1 C2 C3 103.1(4) . .
N3 C2 H2 111.6 . .
N1 C2 H2 111.6 . .
C3 C2 H2 111.6 . .
N4 C3 N2 114.0(4) . .
N4 C3 C2 103.5(4) . .
N2 C3 C2 104.0(4) . .
N4 C3 H3 111.6 . .
N2 C3 H3 111.6 . .
C2 C3 H3 111.6 . .
O5 C4 N4 126.3(5) . .
O5 C4 N3 126.3(5) . .
N4 C4 N3 107.3(5) . .
N2 C5 N5 113.6(4) . .
N2 C5 H5A 108.9 . .
N5 C5 H5A 108.9 . .
N2 C5 H5B 108.9 . .
N5 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
N7 C6 N4 113.2(4) . .
N7 C6 H6A 108.9 . .
N4 C6 H6A 108.9 . .
N7 C6 H6B 108.9 . .
N4 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
O2 C7 N5 126.4(5) . .
O2 C7 N6 125.8(5) . .
N5 C7 N6 107.7(4) . .
N5 C8 N7 114.6(4) . .
N5 C8 C9 103.0(4) . .
N7 C8 C9 103.5(4) . .
N5 C8 H8 111.7 . .
N7 C8 H8 111.7 . .
C9 C8 H8 111.7 . .
N6 C9 N8 115.2(4) . .
N6 C9 C8 102.9(4) . .
N8 C9 C8 102.6(4) . .
N6 C9 H9 111.8 . .
N8 C9 H9 111.8 . .
C8 C9 H9 111.8 . .
O6 C10 N7 125.0(5) . .
O6 C10 N8 125.2(5) . .
N7 C10 N8 109.8(5) . .
N9 C11 N6 112.7(4) . .
N9 C11 H11A 109.1 . .
N6 C11 H11A 109.1 . .
N9 C11 H11B 109.1 . .
N6 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N8 C12 N11 113.7(4) . .
N8 C12 H12A 108.8 . .
N11 C12 H12A 108.8 . .
N8 C12 H12B 108.8 . .
N11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N10 125.9(5) . .
O3 C13 N9 125.8(5) . .
N10 C13 N9 108.3(4) . .
N9 C14 N11 114.4(4) . .
N9 C14 C15 103.9(4) . .
N11 C14 C15 103.0(4) . .
N9 C14 H14 111.7 . .
N11 C14 H14 111.7 . .
C15 C14 H14 111.7 . .
N10 C15 N12 113.5(4) . .
N10 C15 C14 103.7(4) . .
N12 C15 C14 103.7(4) . .
N10 C15 H15 111.8 . .
N12 C15 H15 111.8 . .
C14 C15 H15 111.8 . .
O7 C16 N11 126.7(5) . .
O7 C16 N12 124.8(5) . .
N11 C16 N12 108.5(5) . .
N10 C17 N13 113.5(4) . .
N10 C17 H17A 108.9 . .
N13 C17 H17A 108.9 . .
N10 C17 H17B 108.9 . .
N13 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
N12 C18 N15 113.8(4) . .
N12 C18 H18A 108.8 . .
N15 C18 H18A 108.8 . .
N12 C18 H18B 108.8 . .
N15 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
O4 C19 N13 126.1(5) . .
O4 C19 N14 125.8(5) . .
N13 C19 N14 108.0(5) . .
N15 C20 N13 114.6(5) . .
N15 C20 C21 103.4(4) . .
N13 C20 C21 102.9(4) . .
N15 C20 H20 111.8 . .
N13 C20 H20 111.8 . .
C21 C20 H20 111.8 . .
N14 C21 N16 115.3(5) . .
N14 C21 C20 103.2(4) . .
N16 C21 C20 102.4(4) . .
N14 C21 H21 111.7 . .
N16 C21 H21 111.7 . .
C20 C21 H21 111.7 . .
O8 C22 N16 125.5(5) . .
O8 C22 N15 125.7(5) . .
N16 C22 N15 108.8(5) . .
N14 C23 N3 112.7(5) . 5_766
N14 C23 H23A 109.1 . .
N3 C23 H23A 109.1 5_766 .
N14 C23 H23B 109.1 . .
N3 C23 H23B 109.1 5_766 .
H23A C23 H23B 107.8 . .
N1 C24 N16 112.9(4) 5_766 .
N1 C24 H24A 109.0 5_766 .
N16 C24 H24A 109.0 . .
N1 C24 H24B 109.0 5_766 .
N16 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
O9 C25 N18 126.8(5) . .
O9 C25 N17 125.2(5) . .
N18 C25 N17 108.0(4) . .
N17 C26 N19 114.6(4) . .
N17 C26 C27 103.3(4) . .
N19 C26 C27 103.7(4) . .
N17 C26 H26 111.6 . .
N19 C26 H26 111.6 . .
C27 C26 H26 111.6 . .
N20 C27 N18 114.5(4) . .
N20 C27 C26 103.1(4) . .
N18 C27 C26 103.8(4) . .
N20 C27 H27 111.6 . .
N18 C27 H27 111.6 . .
C26 C27 H27 111.6 . .
O13 C28 N19 125.7(5) . .
O13 C28 N20 125.8(5) . .
N19 C28 N20 108.5(5) . .
O13 C28 Cs1 50.2(3) . 2_756
N19 C28 Cs1 117.1(3) . 2_756
N20 C28 Cs1 106.6(3) . 2_756
N21 C29 N18 113.1(4) . .
N21 C29 H29A 109.0 . .
N18 C29 H29A 109.0 . .
N21 C29 H29B 109.0 . .
N18 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
N20 C30 N23 113.7(4) . .
N20 C30 H30A 108.8 . .
N23 C30 H30A 108.8 . .
N20 C30 H30B 108.8 . .
N23 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
O10 C31 N22 126.1(5) . .
O10 C31 N21 126.0(5) . .
N22 C31 N21 107.9(4) . .
N23 C32 N21 114.6(4) . .
N23 C32 C33 103.8(4) . .
N21 C32 C33 103.2(4) . .
N23 C32 H32 111.5 . .
N21 C32 H32 111.5 . .
C33 C32 H32 111.5 . .
N24 C33 N22 113.5(4) . .
N24 C33 C32 103.7(4) . .
N22 C33 C32 104.0(4) . .
N24 C33 H33 111.7 . .
N22 C33 H33 111.7 . .
C32 C33 H33 111.7 . .
O14 C34 N23 126.0(5) . .
O14 C34 N24 125.5(5) . .
N23 C34 N24 108.5(4) . .
N22 C35 N25 112.5(4) . .
N22 C35 H35A 109.1 . .
N25 C35 H35A 109.1 . .
N22 C35 H35B 109.1 . .
N25 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
N24 C36 N27 113.0(4) . .
N24 C36 H36A 109.0 . .
N27 C36 H36A 109.0 . .
N24 C36 H36B 109.0 . .
N27 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O11 C37 N26 125.5(5) . .
O11 C37 N25 125.8(5) . .
N26 C37 N25 108.7(4) . .
N27 C38 N25 114.3(4) . .
N27 C38 C39 103.2(4) . .
N25 C38 C39 103.0(4) . .
N27 C38 H38 111.9 . .
N25 C38 H38 111.9 . .
C39 C38 H38 111.9 . .
N28 C39 N26 114.7(4) . .
N28 C39 C38 103.2(4) . .
N26 C39 C38 103.5(4) . .
N28 C39 H39 111.6 . .
N26 C39 H39 111.6 . .
C38 C39 H39 111.6 . .
O15 C40 N28 125.4(5) . .
O15 C40 N27 126.1(5) . .
N28 C40 N27 108.4(4) . .
N29 C41 N26 113.5(4) . .
N29 C41 H41A 108.9 . .
N26 C41 H41A 108.9 . .
N29 C41 H41B 108.9 . .
N26 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
N28 C42 N31 114.2(4) . .
N28 C42 H42A 108.7 . .
N31 C42 H42A 108.7 . .
N28 C42 H42B 108.7 . .
N31 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
O12 C43 N30 125.6(5) . .
O12 C43 N29 126.9(5) . .
N30 C43 N29 107.5(5) . .
N31 C44 N29 114.8(4) . .
N31 C44 C45 103.5(4) . .
N29 C44 C45 102.4(4) . .
N31 C44 H44 111.8 . .
N29 C44 H44 111.8 . .
C45 C44 H44 111.8 . .
N30 C45 N32 115.7(4) . .
N30 C45 C44 104.1(4) . .
N32 C45 C44 103.6(4) . .
N30 C45 H45 111.0 . .
N32 C45 H45 111.0 . .
C44 C45 H45 111.0 . .
O16 C46 N31 126.7(5) . .
O16 C46 N32 126.2(5) . .
N31 C46 N32 107.1(4) . .
N30 C47 N19 113.4(4) . 7_666
N30 C47 H47A 108.9 . .
N19 C47 H47A 108.9 7_666 .
N30 C47 H47B 108.9 . .
N19 C47 H47B 108.9 7_666 .
H47A C47 H47B 107.7 . .
N17 C48 N32 113.5(4) . 7_666
N17 C48 H48A 108.9 . .
N32 C48 H48A 108.9 7_666 .
N17 C48 H48B 108.9 . .
N32 C48 H48B 108.9 7_666 .
H48A C48 H48B 107.7 . .
O17 C49 C51 122.6(5) . .
O17 C49 C50 116.3(5) . .
C51 C49 C50 121.0(6) . .
C52 C50 C49 119.0(6) . .
C52 C50 H50 120.5 . .
C49 C50 H50 120.5 . .
C53 C51 C49 119.3(5) . .
C53 C51 H51 120.3 . .
C49 C51 H51 120.3 . .
C50 C52 C54 121.0(5) . .
C50 C52 H52 119.5 . .
C54 C52 H52 119.5 . .
C51 C53 C54 120.6(6) . .
C51 C53 H53 119.7 . .
C54 C53 H53 119.7 . .
C52 C54 C53 119.0(6) . .
C52 C54 C55 120.7(5) . .
C53 C54 C55 120.2(6) . .
O18 C55 O19 121.8(6) . .
O18 C55 C54 122.1(6) . .
O19 C55 C54 116.1(5) . .
C57 C56 C58 121.0(12) . .
C57 C56 O20 116.3(11) . .
C58 C56 O20 122.7(13) . .
C56 C57 C59 122.2(13) . .
C56 C57 O6W 86.5(14) . .
C59 C57 O6W 150.2(17) . .
C56 C57 H57 118.9 . .
C59 C57 H57 118.9 . .
O6W C57 H57 33.4 . .
C56 C58 C60 125.2(12) . .
C56 C58 H58 117.4 . .
C60 C58 H58 117.4 . .
C57 C59 C61 117.9(10) . .
C57 C59 H59 121.1 . .
C61 C59 H59 121.1 . .
C61 C60 C58 117.1(10) . .
C61 C60 H60 121.5 . .
C58 C60 H60 121.5 . .
C60 C61 C62 123.1(11) . .
C60 C61 C59 116.5(10) . .
C62 C61 C59 120.2(11) . .
O22 C62 O21 125.7(10) . .
O22 C62 C61 117.8(12) . .
O21 C62 C61 116.5(12) . .
O23 C63 C64 119.8(9) . .
O23 C63 C65 117.1(9) . .
C64 C63 C65 123.0(9) . .
C63 C64 C66 117.3(10) . .
C63 C64 H64 121.3 . .
C66 C64 H64 121.3 . .
C63 C65 C67 119.6(9) . .
C63 C65 H65 120.2 . .
C67 C65 H65 120.2 . .
C68 C66 C64 121.5(11) . .
C68 C66 H66 119.2 . .
C64 C66 H66 119.2 . .
C65 C67 C68 117.6(9) . .
C65 C67 H67 121.2 . .
C68 C67 H67 121.2 . .
C66 C68 C67 120.9(10) . .
C66 C68 C69 118.5(9) . .
C67 C68 C69 120.6(8) . .
O25 C69 O24 122.4(11) . .
O25 C69 C68 121.9(10) . .
O24 C69 C68 115.1(8) . .
O7 Cs1 O13 117.06(13) . .
O7 Cs1 O13 149.40(13) . 2_756
O13 Cs1 O13 83.97(13) . 2_756
O7 Cs1 O17 71.77(12) . .
O13 Cs1 O17 80.23(12) . .
O13 Cs1 O17 136.90(13) 2_756 .
O7 Cs1 O6W 59.7(6) . .
O13 Cs1 O6W 150.9(5) . .
O13 Cs1 O6W 90.9(5) 2_756 .
O17 Cs1 O6W 120.8(3) . .
O7 Cs1 O7W 94.3(5) . 2_756
O13 Cs1 O7W 93.5(7) . 2_756
O13 Cs1 O7W 60.6(4) 2_756 2_756
O17 Cs1 O7W 159.5(4) . 2_756
O6W Cs1 O7W 59.5(8) . 2_756
O7 Cs1 O7W 81.8(7) . .
O13 Cs1 O7W 60.5(6) . .
O13 Cs1 O7W 91.3(6) 2_756 .
O17 Cs1 O7W 114.4(4) . .
O6W Cs1 O7W 91.1(8) . .
O7W Cs1 O7W 47.0(9) 2_756 .
O7 Cs1 O12 125.85(12) . 7_666
O13 Cs1 O12 67.04(11) . 7_666
O13 Cs1 O12 81.70(11) 2_756 7_666
O17 Cs1 O12 55.21(11) . 7_666
O6W Cs1 O12 140.6(7) . 7_666
O7W Cs1 O12 139.7(5) 2_756 7_666
O7W Cs1 O12 127.5(6) . 7_666
O7 Cs1 O8 73.36(12) . .
O13 Cs1 O8 158.02(13) . .
O13 Cs1 O8 95.35(11) 2_756 .
O17 Cs1 O8 85.54(12) . .
O6W Cs1 O8 50.9(6) . .
O7W Cs1 O8 105.3(7) 2_756 .
O7W Cs1 O8 141.4(6) . .
O12 Cs1 O8 91.09(11) 7_666 .
O7 Cs1 C28 144.20(13) . 2_756
O13 Cs1 C28 96.97(13) . 2_756
O13 Cs1 C28 17.61(12) 2_756 2_756
O17 Cs1 C28 128.37(13) . 2_756
O6W Cs1 C28 85.3(6) . 2_756
O7W Cs1 C28 71.6(4) 2_756 2_756
O7W Cs1 C28 108.0(5) . 2_756
O12 Cs1 C28 76.05(11) 7_666 2_756
O8 Cs1 C28 78.86(12) . 2_756
O7 Cs1 Cs1 132.46(9) . 2_756
O13 Cs1 Cs1 47.63(9) . 2_756
O13 Cs1 Cs1 46.38(8) 2_756 2_756
O17 Cs1 Cs1 127.39(10) . 2_756
O6W Cs1 Cs1 110.5(3) . 2_756
O7W Cs1 Cs1 52.2(7) 2_756 2_756
O7W Cs1 Cs1 50.9(7) . 2_756
O12 Cs1 Cs1 92.07(7) 7_666 2_756
O8 Cs1 Cs1 140.46(9) . 2_756
C28 Cs1 Cs1 63.81(9) 2_756 2_756
C57 O6W Cs1 145.9(8) . .
Cs1 O7W Cs1 76.9(6) 2_756 .
C1 N1 C24 121.5(4) . 5_766
C1 N1 C2 113.0(4) . .
C24 N1 C2 122.1(5) 5_766 .
C1 N2 C5 121.3(4) . .
C1 N2 C3 111.3(4) . .
C5 N2 C3 121.4(4) . .
C4 N3 C2 112.2(4) . .
C4 N3 C23 119.8(5) . 5_766
C2 N3 C23 122.4(5) . 5_766
C4 N4 C3 112.8(4) . .
C4 N4 C6 123.6(4) . .
C3 N4 C6 120.9(4) . .
C7 N5 C8 113.3(4) . .
C7 N5 C5 122.0(4) . .
C8 N5 C5 124.2(4) . .
C7 N6 C9 112.8(4) . .
C7 N6 C11 121.4(4) . .
C9 N6 C11 124.0(4) . .
C10 N7 C6 121.8(5) . .
C10 N7 C8 111.5(4) . .
C6 N7 C8 123.1(5) . .
C10 N8 C9 112.4(4) . .
C10 N8 C12 123.0(5) . .
C9 N8 C12 124.1(4) . .
C13 N9 C14 112.1(4) . .
C13 N9 C11 121.9(4) . .
C14 N9 C11 123.4(4) . .
C13 N10 C17 121.4(4) . .
C13 N10 C15 111.9(4) . .
C17 N10 C15 124.1(4) . .
C16 N11 C12 123.5(4) . .
C16 N11 C14 113.1(4) . .
C12 N11 C14 121.9(4) . .
C16 N12 C18 122.8(5) . .
C16 N12 C15 111.5(4) . .
C18 N12 C15 122.8(5) . .
C19 N13 C20 112.8(4) . .
C19 N13 C17 121.8(4) . .
C20 N13 C17 122.3(4) . .
C19 N14 C21 112.6(4) . .
C19 N14 C23 121.9(4) . .
C21 N14 C23 122.3(5) . .
C22 N15 C20 112.1(4) . .
C22 N15 C18 121.8(5) . .
C20 N15 C18 123.0(5) . .
C22 N16 C21 112.9(5) . .
C22 N16 C24 120.9(5) . .
C21 N16 C24 121.5(5) . .
C25 N17 C26 112.6(4) . .
C25 N17 C48 122.9(4) . .
C26 N17 C48 124.1(4) . .
C25 N18 C29 120.5(4) . .
C25 N18 C27 112.0(4) . .
C29 N18 C27 122.4(4) . .
C28 N19 C26 111.8(4) . .
C28 N19 C47 121.5(5) . 7_666
C26 N19 C47 121.5(5) . 7_666
C28 N20 C30 121.9(5) . .
C28 N20 C27 112.3(5) . .
C30 N20 C27 124.3(4) . .
C31 N21 C29 122.3(4) . .
C31 N21 C32 111.7(4) . .
C29 N21 C32 121.9(4) . .
C31 N22 C35 120.9(4) . .
C31 N22 C33 112.4(4) . .
C35 N22 C33 122.8(4) . .
C34 N23 C32 112.2(4) . .
C34 N23 C30 121.7(4) . .
C32 N23 C30 121.1(4) . .
C34 N24 C33 111.1(4) . .
C34 N24 C36 119.7(4) . .
C33 N24 C36 120.5(4) . .
C37 N25 C38 112.6(4) . .
C37 N25 C35 121.8(4) . .
C38 N25 C35 121.7(4) . .
C37 N26 C41 123.0(4) . .
C37 N26 C39 112.0(4) . .
C41 N26 C39 122.6(4) . .
C40 N27 C38 112.5(4) . .
C40 N27 C36 121.5(4) . .
C38 N27 C36 123.0(4) . .
C40 N28 C42 123.4(4) . .
C40 N28 C39 112.4(4) . .
C42 N28 C39 123.6(4) . .
C43 N29 C41 122.0(5) . .
C43 N29 C44 112.6(4) . .
C41 N29 C44 123.2(5) . .
C43 N30 C45 112.8(4) . .
C43 N30 C47 123.5(5) . .
C45 N30 C47 123.6(5) . .
C46 N31 C44 113.6(4) . .
C46 N31 C42 121.5(4) . .
C44 N31 C42 123.9(4) . .
C46 N32 C48 120.8(4) . 7_666
C46 N32 C45 111.8(4) . .
C48 N32 C45 122.4(4) 7_666 .
C16 O7 Cs1 149.9(4) . .
C22 O8 Cs1 139.2(4) . .
C43 O12 Cs1 149.4(4) . 7_666
C28 O13 Cs1 159.7(4) . .
C28 O13 Cs1 112.2(4) . 2_756
Cs1 O13 Cs1 85.99(11) . 2_756
C49 O17 Cs1 119.1(3) . .
C49 O17 H17 120.4 . .
Cs1 O17 H17 120.4 . .
C55 O19 H19 109.5 . .
C56 O20 H20A 109.5 . .
C62 O21 H21A 109.5 . .
C63 O23 H23 109.5 . .
C69 O24 H24 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.218(7) .
C1 N1 1.363(7) .
C1 N2 1.388(7) .
C2 N3 1.429(7) .
C2 N1 1.451(7) .
C2 C3 1.548(7) .
C2 H2 0.9900 .
C3 N4 1.423(7) .
C3 N2 1.454(7) .
C3 H3 0.9900 .
C4 O5 1.215(7) .
C4 N4 1.375(7) .
C4 N3 1.380(7) .
C5 N2 1.446(7) .
C5 N5 1.449(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.448(7) .
C6 N4 1.452(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.221(6) .
C7 N5 1.362(7) .
C7 N6 1.375(7) .
C8 N5 1.434(7) .
C8 N7 1.458(7) .
C8 C9 1.565(8) .
C8 H8 0.9900 .
C9 N6 1.435(7) .
C9 N8 1.438(7) .
C9 H9 0.9900 .
C10 O6 1.234(7) .
C10 N7 1.344(7) .
C10 N8 1.369(7) .
C11 N9 1.438(7) .
C11 N6 1.462(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.446(7) .
C12 N11 1.448(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.220(6) .
C13 N10 1.369(7) .
C13 N9 1.374(7) .
C14 N9 1.436(6) .
C14 N11 1.450(7) .
C14 C15 1.537(7) .
C14 H14 0.9900 .
C15 N10 1.447(6) .
C15 N12 1.456(7) .
C15 H15 0.9900 .
C16 O7 1.226(7) .
C16 N11 1.349(7) .
C16 N12 1.373(7) .
C17 N10 1.442(7) .
C17 N13 1.460(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.420(7) .
C18 N15 1.449(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.217(7) .
C19 N13 1.360(7) .
C19 N14 1.377(7) .
C20 N15 1.435(7) .
C20 N13 1.442(7) .
C20 C21 1.567(7) .
C20 H20 0.9900 .
C21 N14 1.430(7) .
C21 N16 1.456(7) .
C21 H21 0.9900 .
C22 O8 1.233(7) .
C22 N16 1.341(8) .
C22 N15 1.378(8) .
C23 N14 1.465(7) .
C23 N3 1.473(7) 5_766
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N1 1.438(7) 5_766
C24 N16 1.474(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O9 1.222(6) .
C25 N18 1.366(7) .
C25 N17 1.380(6) .
C26 N17 1.443(7) .
C26 N19 1.446(7) .
C26 C27 1.540(7) .
C26 H26 0.9900 .
C27 N20 1.445(7) .
C27 N18 1.453(6) .
C27 H27 0.9900 .
C28 O13 1.216(7) .
C28 N19 1.361(8) .
C28 N20 1.364(7) .
C28 Cs1 3.721(5) 2_756
C29 N21 1.435(7) .
C29 N18 1.448(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.431(7) .
C30 N23 1.461(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O10 1.209(6) .
C31 N22 1.372(7) .
C31 N21 1.378(7) .
C32 N23 1.434(6) .
C32 N21 1.466(6) .
C32 C33 1.538(7) .
C32 H32 0.9900 .
C33 N24 1.444(6) .
C33 N22 1.449(6) .
C33 H33 0.9900 .
C34 O14 1.223(6) .
C34 N23 1.359(7) .
C34 N24 1.378(7) .
C35 N22 1.443(7) .
C35 N25 1.460(7) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.458(7) .
C36 N27 1.471(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O11 1.227(6) .
C37 N26 1.354(7) .
C37 N25 1.367(7) .
C38 N27 1.442(7) .
C38 N25 1.444(7) .
C38 C39 1.543(7) .
C38 H38 0.9900 .
C39 N28 1.448(6) .
C39 N26 1.457(7) .
C39 H39 0.9900 .
C40 O15 1.230(6) .
C40 N28 1.358(7) .
C40 N27 1.361(7) .
C41 N29 1.445(7) .
C41 N26 1.452(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N28 1.445(7) .
C42 N31 1.448(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 O12 1.208(7) .
C43 N30 1.363(7) .
C43 N29 1.373(7) .
C44 N31 1.442(7) .
C44 N29 1.451(7) .
C44 C45 1.539(7) .
C44 H44 0.9900 .
C45 N30 1.432(7) .
C45 N32 1.461(7) .
C45 H45 0.9900 .
C46 O16 1.198(6) .
C46 N31 1.371(7) .
C46 N32 1.393(7) .
C47 N30 1.437(7) .
C47 N19 1.447(7) 7_666
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 N17 1.446(7) .
C48 N32 1.453(6) 7_666
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 O17 1.361(7) .
C49 C51 1.387(9) .
C49 C50 1.403(8) .
C50 C52 1.367(9) .
C50 H50 0.9400 .
C51 C53 1.378(9) .
C51 H51 0.9400 .
C52 C54 1.400(9) .
C52 H52 0.9400 .
C53 C54 1.400(8) .
C53 H53 0.9400 .
C54 C55 1.469(9) .
C55 O18 1.242(7) .
C55 O19 1.300(8) .
C56 C57 1.257(17) .
C56 C58 1.288(16) .
C56 O20 1.507(14) .
C57 C59 1.395(15) .
C57 O6W 1.88(3) .
C57 H57 0.9400 .
C58 C60 1.387(13) .
C58 H58 0.9400 .
C59 C61 1.469(16) .
C59 H59 0.9400 .
C60 C61 1.376(15) .
C60 H60 0.9400 .
C61 C62 1.405(15) .
C62 O22 1.186(14) .
C62 O21 1.332(14) .
C63 O23 1.364(11) .
C63 C64 1.381(14) .
C63 C65 1.398(13) .
C64 C66 1.443(17) .
C64 H64 0.9400 .
C65 C67 1.431(13) .
C65 H65 0.9400 .
C66 C68 1.363(14) .
C66 H66 0.9400 .
C67 C68 1.443(13) .
C67 H67 0.9400 .
C68 C69 1.479(14) .
C69 O25 1.150(12) .
C69 O24 1.280(10) .
Cs1 O7 2.854(4) .
Cs1 O13 3.025(4) .
Cs1 O13 3.087(4) 2_756
Cs1 O17 3.131(5) .
Cs1 O6W 3.21(3) .
Cs1 O7W 3.32(4) 2_756
Cs1 O7W 3.38(4) .
Cs1 O12 3.418(5) 7_666
Cs1 O8 3.478(5) .
Cs1 C28 3.721(5) 2_756
Cs1 Cs1 4.168(4) 2_756
O7W Cs1 3.32(4) 2_756
N1 C24 1.438(7) 5_766
N3 C23 1.473(7) 5_766
N19 C47 1.447(7) 7_666
N32 C48 1.453(6) 7_666
O12 Cs1 3.418(5) 7_666
O13 Cs1 3.087(4) 2_756
O17 H17 0.9400 .
O19 H19 0.8300 .
O20 H20A 0.8300 .
O21 H21A 0.8300 .
O23 H23 0.8300 .
O24 H24 0.8300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 C2 C3 N4 -1.0(5) . .
N1 C2 C3 N4 -120.8(4) . .
N3 C2 C3 N2 118.4(4) . .
N1 C2 C3 N2 -1.4(5) . .
N5 C8 C9 N6 -3.2(5) . .
N7 C8 C9 N6 116.4(4) . .
N5 C8 C9 N8 -123.2(4) . .
N7 C8 C9 N8 -3.5(5) . .
N9 C14 C15 N10 1.1(5) . .
N11 C14 C15 N10 120.7(4) . .
N9 C14 C15 N12 -117.7(4) . .
N11 C14 C15 N12 1.9(5) . .
N15 C20 C21 N14 120.3(5) . .
N13 C20 C21 N14 0.8(5) . .
N15 C20 C21 N16 0.2(5) . .
N13 C20 C21 N16 -119.3(4) . .
N17 C26 C27 N20 123.2(4) . .
N19 C26 C27 N20 3.4(5) . .
N17 C26 C27 N18 3.5(5) . .
N19 C26 C27 N18 -116.4(4) . .
N23 C32 C33 N24 -1.9(5) . .
N21 C32 C33 N24 118.0(4) . .
N23 C32 C33 N22 -120.8(4) . .
N21 C32 C33 N22 -0.9(5) . .
N27 C38 C39 N28 3.5(5) . .
N25 C38 C39 N28 122.7(4) . .
N27 C38 C39 N26 -116.3(4) . .
N25 C38 C39 N26 2.9(5) . .
N31 C44 C45 N30 -126.2(4) . .
N29 C44 C45 N30 -6.5(5) . .
N31 C44 C45 N32 -4.9(5) . .
N29 C44 C45 N32 114.8(4) . .
O17 C49 C50 C52 179.2(5) . .
C51 C49 C50 C52 -0.6(8) . .
O17 C49 C51 C53 179.6(5) . .
C50 C49 C51 C53 -0.6(8) . .
C49 C50 C52 C54 0.2(8) . .
C49 C51 C53 C54 2.2(8) . .
C50 C52 C54 C53 1.3(8) . .
C50 C52 C54 C55 -176.8(5) . .
C51 C53 C54 C52 -2.6(8) . .
C51 C53 C54 C55 175.6(5) . .
C52 C54 C55 O18 1.4(9) . .
C53 C54 C55 O18 -176.8(6) . .
C52 C54 C55 O19 179.2(5) . .
C53 C54 C55 O19 1.0(8) . .
C58 C56 C57 C59 -1.7(19) . .
O20 C56 C57 C59 176.1(9) . .
C58 C56 C57 O6W 169.7(12) . .
O20 C56 C57 O6W -12.5(11) . .
C57 C56 C58 C60 3(2) . .
O20 C56 C58 C60 -174.5(11) . .
C56 C57 C59 C61 -1.3(16) . .
O6W C57 C59 C61 -163.9(18) . .
C56 C58 C60 C61 -1.2(19) . .
C58 C60 C61 C62 173.1(11) . .
C58 C60 C61 C59 -1.7(16) . .
C57 C59 C61 C60 2.9(15) . .
C57 C59 C61 C62 -172.1(10) . .
C60 C61 C62 O22 7.6(17) . .
C59 C61 C62 O22 -177.8(10) . .
C60 C61 C62 O21 -175.4(10) . .
C59 C61 C62 O21 -0.8(15) . .
O23 C63 C64 C66 179.1(11) . .
C65 C63 C64 C66 -1.7(19) . .
O23 C63 C65 C67 -179.6(8) . .
C64 C63 C65 C67 1.1(16) . .
C63 C64 C66 C68 2(2) . .
C63 C65 C67 C68 -0.6(13) . .
C64 C66 C68 C67 -1.4(19) . .
C64 C66 C68 C69 -180.0(12) . .
C65 C67 C68 C66 0.7(15) . .
C65 C67 C68 C69 179.3(9) . .
C66 C68 C69 O25 -17.4(18) . .
C67 C68 C69 O25 164.0(13) . .
C66 C68 C69 O24 171.5(10) . .
C67 C68 C69 O24 -7.1(14) . .
C56 C57 O6W Cs1 -89(3) . .
C59 C57 O6W Cs1 76(4) . .
O7 Cs1 O6W C57 31(3) . .
O13 Cs1 O6W C57 123(2) . .
O13 Cs1 O6W C57 -158(3) 2_756 .
O17 Cs1 O6W C57 -9(4) . .
O7W Cs1 O6W C57 147(4) 2_756 .
O7W Cs1 O6W C57 111(3) . .
O12 Cs1 O6W C57 -80(4) 7_666 .
O8 Cs1 O6W C57 -62(3) . .
C28 Cs1 O6W C57 -141(3) 2_756 .
Cs1 Cs1 O6W C57 159(3) 2_756 .
O7 Cs1 O7W Cs1 174.9(4) . 2_756
O13 Cs1 O7W Cs1 -57.5(5) . 2_756
O13 Cs1 O7W Cs1 24.9(4) 2_756 2_756
O17 Cs1 O7W Cs1 -119.4(3) . 2_756
O6W Cs1 O7W Cs1 115.8(6) . 2_756
O7W Cs1 O7W Cs1 71.2(11) 2_756 2_756
O12 Cs1 O7W Cs1 -55.6(5) 7_666 2_756
O8 Cs1 O7W Cs1 125.1(7) . 2_756
C28 Cs1 O7W Cs1 30.4(5) 2_756 2_756
O1 C1 N1 C24 -14.4(9) . 5_766
N2 C1 N1 C24 164.8(5) . 5_766
O1 C1 N1 C2 -173.9(5) . .
N2 C1 N1 C2 5.4(6) . .
N3 C2 N1 C1 -114.3(5) . .
C3 C2 N1 C1 -2.3(6) . .
N3 C2 N1 C24 86.4(6) . 5_766
C3 C2 N1 C24 -161.6(5) . 5_766
O1 C1 N2 C5 19.6(8) . .
N1 C1 N2 C5 -159.6(5) . .
O1 C1 N2 C3 172.9(5) . .
N1 C1 N2 C3 -6.3(6) . .
N5 C5 N2 C1 -121.5(5) . .
N5 C5 N2 C3 87.9(6) . .
N4 C3 N2 C1 116.7(5) . .
C2 C3 N2 C1 4.7(5) . .
N4 C3 N2 C5 -90.0(6) . .
C2 C3 N2 C5 158.0(4) . .
O5 C4 N3 C2 172.2(5) . .
N4 C4 N3 C2 -7.2(6) . .
O5 C4 N3 C23 17.9(8) . 5_766
N4 C4 N3 C23 -161.5(5) . 5_766
N1 C2 N3 C4 116.7(5) . .
C3 C2 N3 C4 5.1(6) . .
N1 C2 N3 C23 -89.8(6) . 5_766
C3 C2 N3 C23 158.6(4) . 5_766
O5 C4 N4 C3 -172.9(5) . .
N3 C4 N4 C3 6.5(6) . .
O5 C4 N4 C6 -11.2(8) . .
N3 C4 N4 C6 168.2(5) . .
N2 C3 N4 C4 -115.6(5) . .
C2 C3 N4 C4 -3.3(5) . .
N2 C3 N4 C6 82.2(6) . .
C2 C3 N4 C6 -165.5(4) . .
N7 C6 N4 C4 118.0(5) . .
N7 C6 N4 C3 -81.8(6) . .
O2 C7 N5 C8 -175.5(5) . .
N6 C7 N5 C8 2.9(6) . .
O2 C7 N5 C5 -3.0(8) . .
N6 C7 N5 C5 175.4(4) . .
N7 C8 N5 C7 -111.3(5) . .
C9 C8 N5 C7 0.3(6) . .
N7 C8 N5 C5 76.4(6) . .
C9 C8 N5 C5 -172.0(5) . .
N2 C5 N5 C7 109.5(5) . .
N2 C5 N5 C8 -78.8(6) . .
O2 C7 N6 C9 173.1(5) . .
N5 C7 N6 C9 -5.3(6) . .
O2 C7 N6 C11 7.8(8) . .
N5 C7 N6 C11 -170.6(4) . .
N8 C9 N6 C7 116.1(5) . .
C8 C9 N6 C7 5.3(6) . .
N8 C9 N6 C11 -79.0(6) . .
C8 C9 N6 C11 170.2(5) . .
N9 C11 N6 C7 -111.4(5) . .
N9 C11 N6 C9 84.9(6) . .
O6 C10 N7 C6 16.7(8) . .
N8 C10 N7 C6 -163.1(5) . .
O6 C10 N7 C8 176.0(5) . .
N8 C10 N7 C8 -3.7(6) . .
N4 C6 N7 C10 -114.5(5) . .
N4 C6 N7 C8 88.6(6) . .
N5 C8 N7 C10 115.9(5) . .
C9 C8 N7 C10 4.5(5) . .
N5 C8 N7 C6 -85.1(6) . .
C9 C8 N7 C6 163.6(4) . .
O6 C10 N8 C9 -178.6(5) . .
N7 C10 N8 C9 1.1(6) . .
O6 C10 N8 C12 -6.4(8) . .
N7 C10 N8 C12 173.4(4) . .
N6 C9 N8 C10 -109.4(5) . .
C8 C9 N8 C10 1.6(5) . .
N6 C9 N8 C12 78.5(6) . .
C8 C9 N8 C12 -170.5(4) . .
N11 C12 N8 C10 103.6(6) . .
N11 C12 N8 C9 -85.1(6) . .
O3 C13 N9 C14 -172.9(5) . .
N10 C13 N9 C14 5.4(6) . .
O3 C13 N9 C11 -10.7(8) . .
N10 C13 N9 C11 167.6(4) . .
N11 C14 N9 C13 -115.5(5) . .
C15 C14 N9 C13 -4.0(5) . .
N11 C14 N9 C11 82.6(6) . .
C15 C14 N9 C11 -165.8(4) . .
N6 C11 N9 C13 113.6(5) . .
N6 C11 N9 C14 -86.2(6) . .
O3 C13 N10 C17 11.6(8) . .
N9 C13 N10 C17 -166.7(4) . .
O3 C13 N10 C15 173.7(5) . .
N9 C13 N10 C15 -4.6(6) . .
N13 C17 N10 C13 -116.4(5) . .
N13 C17 N10 C15 83.7(6) . .
N12 C15 N10 C13 113.9(5) . .
C14 C15 N10 C13 2.1(5) . .
N12 C15 N10 C17 -84.6(6) . .
C14 C15 N10 C17 163.6(4) . .
O7 C16 N11 C12 10.2(8) . .
N12 C16 N11 C12 -168.8(4) . .
O7 C16 N11 C14 176.2(5) . .
N12 C16 N11 C14 -2.8(6) . .
N8 C12 N11 C16 -109.4(6) . .
N8 C12 N11 C14 85.8(6) . .
N9 C14 N11 C16 112.5(5) . .
C15 C14 N11 C16 0.4(5) . .
N9 C14 N11 C12 -81.3(6) . .
C15 C14 N11 C12 166.7(4) . .
O7 C16 N12 C18 -13.4(8) . .
N11 C16 N12 C18 165.5(5) . .
O7 C16 N12 C15 -174.9(5) . .
N11 C16 N12 C15 4.1(6) . .
N15 C18 N12 C16 117.6(5) . .
N15 C18 N12 C15 -83.1(6) . .
N10 C15 N12 C16 -115.5(5) . .
C14 C15 N12 C16 -3.7(5) . .
N10 C15 N12 C18 83.1(6) . .
C14 C15 N12 C18 -165.1(4) . .
O4 C19 N13 C20 -170.6(5) . .
N14 C19 N13 C20 7.2(6) . .
O4 C19 N13 C17 -9.9(8) . .
N14 C19 N13 C17 167.9(5) . .
N15 C20 N13 C19 -116.3(5) . .
C21 C20 N13 C19 -4.9(6) . .
N15 C20 N13 C17 83.1(6) . .
C21 C20 N13 C17 -165.5(4) . .
N10 C17 N13 C19 120.1(5) . .
N10 C17 N13 C20 -81.0(6) . .
O4 C19 N14 C21 171.3(5) . .
N13 C19 N14 C21 -6.6(6) . .
O4 C19 N14 C23 10.9(9) . .
N13 C19 N14 C23 -166.9(5) . .
N16 C21 N14 C19 114.2(5) . .
C20 C21 N14 C19 3.4(6) . .
N16 C21 N14 C23 -85.6(7) . .
C20 C21 N14 C23 163.6(5) . .
N3 C23 N14 C19 -123.4(6) 5_766 .
N3 C23 N14 C21 78.1(7) 5_766 .
O8 C22 N15 C20 173.1(5) . .
N16 C22 N15 C20 -6.2(6) . .
O8 C22 N15 C18 12.6(9) . .
N16 C22 N15 C18 -166.7(5) . .
N13 C20 N15 C22 114.6(5) . .
C21 C20 N15 C22 3.5(6) . .
N13 C20 N15 C18 -85.2(6) . .
C21 C20 N15 C18 163.7(5) . .
N12 C18 N15 C22 -117.4(6) . .
N12 C18 N15 C20 84.3(7) . .
O8 C22 N16 C21 -172.9(5) . .
N15 C22 N16 C21 6.4(6) . .
O8 C22 N16 C24 -17.0(9) . .
N15 C22 N16 C24 162.4(5) . .
N14 C21 N16 C22 -115.3(5) . .
C20 C21 N16 C22 -4.0(6) . .
N14 C21 N16 C24 88.9(6) . .
C20 C21 N16 C24 -159.8(5) . .
N1 C24 N16 C22 123.7(6) 5_766 .
N1 C24 N16 C21 -82.5(7) 5_766 .
O9 C25 N17 C26 174.4(5) . .
N18 C25 N17 C26 -4.2(5) . .
O9 C25 N17 C48 1.1(7) . .
N18 C25 N17 C48 -177.5(4) . .
N19 C26 N17 C25 112.3(5) . .
C27 C26 N17 C25 0.2(5) . .
N19 C26 N17 C48 -74.5(6) . .
C27 C26 N17 C48 173.5(4) . .
N32 C48 N17 C25 -108.4(5) 7_666 .
N32 C48 N17 C26 79.1(6) 7_666 .
O9 C25 N18 C29 -16.7(8) . .
N17 C25 N18 C29 161.9(4) . .
O9 C25 N18 C27 -171.9(5) . .
N17 C25 N18 C27 6.7(5) . .
N21 C29 N18 C25 121.5(5) . .
N21 C29 N18 C27 -85.9(6) . .
N20 C27 N18 C25 -118.0(5) . .
C26 C27 N18 C25 -6.3(5) . .
N20 C27 N18 C29 87.3(6) . .
C26 C27 N18 C29 -161.0(4) . .
O13 C28 N19 C26 -171.9(5) . .
N20 C28 N19 C26 7.6(6) . .
Cs1 C28 N19 C26 -113.1(4) 2_756 .
O13 C28 N19 C47 -16.9(8) . 7_666
N20 C28 N19 C47 162.5(5) . 7_666
Cs1 C28 N19 C47 41.9(6) 2_756 7_666
N17 C26 N19 C28 -118.6(5) . .
C27 C26 N19 C28 -6.8(5) . .
N17 C26 N19 C47 86.5(6) . 7_666
C27 C26 N19 C47 -161.7(4) . 7_666
O13 C28 N20 C30 7.7(9) . .
N19 C28 N20 C30 -171.8(5) . .
Cs1 C28 N20 C30 -44.8(6) 2_756 .
O13 C28 N20 C27 174.4(5) . .
N19 C28 N20 C27 -5.1(6) . .
Cs1 C28 N20 C27 121.9(4) 2_756 .
N23 C30 N20 C28 -116.7(5) . .
N23 C30 N20 C27 78.3(7) . .
N18 C27 N20 C28 112.9(5) . .
C26 C27 N20 C28 0.8(6) . .
N18 C27 N20 C30 -80.8(6) . .
C26 C27 N20 C30 167.1(5) . .
O10 C31 N21 C29 12.6(8) . .
N22 C31 N21 C29 -166.8(4) . .
O10 C31 N21 C32 170.2(5) . .
N22 C31 N21 C32 -9.2(5) . .
N18 C29 N21 C31 -125.1(5) . .
N18 C29 N21 C32 79.6(6) . .
N23 C32 N21 C31 118.3(5) . .
C33 C32 N21 C31 6.2(5) . .
N23 C32 N21 C29 -84.0(6) . .
C33 C32 N21 C29 163.9(4) . .
O10 C31 N22 C35 -12.6(8) . .
N21 C31 N22 C35 166.8(4) . .
O10 C31 N22 C33 -170.8(5) . .
N21 C31 N22 C33 8.6(5) . .
N25 C35 N22 C31 127.2(5) . .
N25 C35 N22 C33 -76.9(6) . .
N24 C33 N22 C31 -116.6(5) . .
C32 C33 N22 C31 -4.6(5) . .
N24 C33 N22 C35 85.7(6) . .
C32 C33 N22 C35 -162.3(4) . .
O14 C34 N23 C32 -173.2(5) . .
N24 C34 N23 C32 7.6(6) . .
O14 C34 N23 C30 -18.0(8) . .
N24 C34 N23 C30 162.8(5) . .
N21 C32 N23 C34 -115.2(5) . .
C33 C32 N23 C34 -3.3(6) . .
N21 C32 N23 C30 89.4(6) . .
C33 C32 N23 C30 -158.8(4) . .
N20 C30 N23 C34 122.4(5) . .
N20 C30 N23 C32 -84.6(6) . .
O14 C34 N24 C33 171.9(5) . .
N23 C34 N24 C33 -8.9(6) . .
O14 C34 N24 C36 24.1(8) . .
N23 C34 N24 C36 -156.8(5) . .
N22 C33 N24 C34 118.7(5) . .
C32 C33 N24 C34 6.5(5) . .
N22 C33 N24 C36 -93.7(5) . .
C32 C33 N24 C36 154.1(4) . .
N27 C36 N24 C34 -130.4(5) . .
N27 C36 N24 C33 84.7(6) . .
O11 C37 N25 C38 179.2(5) . .
N26 C37 N25 C38 0.2(6) . .
O11 C37 N25 C35 20.7(8) . .
N26 C37 N25 C35 -158.3(4) . .
N27 C38 N25 C37 109.2(5) . .
C39 C38 N25 C37 -2.0(5) . .
N27 C38 N25 C35 -92.3(5) . .
C39 C38 N25 C35 156.5(4) . .
N22 C35 N25 C37 -118.9(5) . .
N22 C35 N25 C38 84.6(6) . .
O11 C37 N26 C41 -14.2(8) . .
N25 C37 N26 C41 164.7(4) . .
O11 C37 N26 C39 -177.1(5) . .
N25 C37 N26 C39 1.9(6) . .
N29 C41 N26 C37 110.2(6) . .
N29 C41 N26 C39 -88.7(6) . .
N28 C39 N26 C37 -114.6(5) . .
C38 C39 N26 C37 -3.0(5) . .
N28 C39 N26 C41 82.5(6) . .
C38 C39 N26 C41 -165.9(4) . .
O15 C40 N27 C38 -171.6(5) . .
N28 C40 N27 C38 5.1(6) . .
O15 C40 N27 C36 -10.3(8) . .
N28 C40 N27 C36 166.3(5) . .
N25 C38 N27 C40 -116.4(5) . .
C39 C38 N27 C40 -5.3(6) . .
N25 C38 N27 C36 82.7(6) . .
C39 C38 N27 C36 -166.2(5) . .
N24 C36 N27 C40 125.3(5) . .
N24 C36 N27 C38 -75.5(6) . .
O15 C40 N28 C42 2.5(8) . .
N27 C40 N28 C42 -174.2(4) . .
O15 C40 N28 C39 174.2(5) . .
N27 C40 N28 C39 -2.6(6) . .
N31 C42 N28 C40 -107.0(6) . .
N31 C42 N28 C39 82.2(6) . .
N26 C39 N28 C40 111.1(5) . .
C38 C39 N28 C40 -0.7(5) . .
N26 C39 N28 C42 -77.2(6) . .
C38 C39 N28 C42 170.9(4) . .
O12 C43 N29 C41 8.7(8) . .
N30 C43 N29 C41 -169.7(5) . .
O12 C43 N29 C44 172.3(5) . .
N30 C43 N29 C44 -6.1(6) . .
N26 C41 N29 C43 -114.4(6) . .
N26 C41 N29 C44 83.7(6) . .
N31 C44 N29 C43 119.3(5) . .
C45 C44 N29 C43 7.9(5) . .
N31 C44 N29 C41 -77.2(6) . .
C45 C44 N29 C41 171.3(5) . .
O12 C43 N30 C45 -177.2(5) . .
N29 C43 N30 C45 1.2(6) . .
O12 C43 N30 C47 -0.2(8) . .
N29 C43 N30 C47 178.2(5) . .
N32 C45 N30 C43 -109.4(5) . .
C44 C45 N30 C43 3.6(6) . .
N32 C45 N30 C47 73.7(6) . .
C44 C45 N30 C47 -173.4(5) . .
N19 C47 N30 C43 103.3(6) 7_666 .
N19 C47 N30 C45 -80.1(7) 7_666 .
O16 C46 N31 C44 -175.5(5) . .
N32 C46 N31 C44 3.3(6) . .
O16 C46 N31 C42 -6.4(8) . .
N32 C46 N31 C42 172.4(4) . .
N29 C44 N31 C46 -109.6(5) . .
C45 C44 N31 C46 1.2(6) . .
N29 C44 N31 C42 81.6(6) . .
C45 C44 N31 C42 -167.6(4) . .
N28 C42 N31 C46 104.8(6) . .
N28 C42 N31 C44 -87.3(6) . .
O16 C46 N32 C48 16.6(8) . 7_666
N31 C46 N32 C48 -162.2(4) . 7_666
O16 C46 N32 C45 172.1(5) . .
N31 C46 N32 C45 -6.8(6) . .
N30 C45 N32 C46 120.5(5) . .
C44 C45 N32 C46 7.3(6) . .
N30 C45 N32 C48 -84.5(6) . 7_666
C44 C45 N32 C48 162.3(4) . 7_666
N11 C16 O7 Cs1 -152.1(5) . .
N12 C16 O7 Cs1 26.7(10) . .
O13 Cs1 O7 C16 103.9(7) . .
O13 Cs1 O7 C16 -126.9(7) 2_756 .
O17 Cs1 O7 C16 35.5(7) . .
O6W Cs1 O7 C16 -109.2(10) . .
O7W Cs1 O7 C16 -159.9(9) 2_756 .
O7W Cs1 O7 C16 154.6(8) . .
O12 Cs1 O7 C16 23.8(7) 7_666 .
O8 Cs1 O7 C16 -55.2(7) . .
C28 Cs1 O7 C16 -95.8(7) 2_756 .
Cs1 Cs1 O7 C16 159.9(6) 2_756 .
N16 C22 O8 Cs1 173.4(4) . .
N15 C22 O8 Cs1 -5.9(9) . .
O7 Cs1 O8 C22 37.9(6) . .
O13 Cs1 O8 C22 -84.0(6) . .
O13 Cs1 O8 C22 -171.1(6) 2_756 .
O17 Cs1 O8 C22 -34.4(6) . .
O6W Cs1 O8 C22 102.1(9) . .
O7W Cs1 O8 C22 127.9(7) 2_756 .
O7W Cs1 O8 C22 90.1(10) . .
O12 Cs1 O8 C22 -89.3(6) 7_666 .
C28 Cs1 O8 C22 -164.9(6) 2_756 .
Cs1 Cs1 O8 C22 176.1(5) 2_756 .
N30 C43 O12 Cs1 -52.1(10) . 7_666
N29 C43 O12 Cs1 129.8(6) . 7_666
N19 C28 O13 Cs1 -54.8(14) . .
N20 C28 O13 Cs1 125.8(10) . .
Cs1 C28 O13 Cs1 -152.4(13) 2_756 .
N19 C28 O13 Cs1 97.6(5) . 2_756
N20 C28 O13 Cs1 -81.8(6) . 2_756
O7 Cs1 O13 C28 -81.4(12) . .
O13 Cs1 O13 C28 122.0(11) 2_756 .
O17 Cs1 O13 C28 -17.8(11) . .
O6W Cs1 O13 C28 -157.0(16) . .
O7W Cs1 O13 C28 -178.1(12) 2_756 .
O7W Cs1 O13 C28 -143.1(13) . .
O12 Cs1 O13 C28 38.5(11) 7_666 .
O8 Cs1 O13 C28 32.6(13) . .
C28 Cs1 O13 C28 110.1(12) 2_756 .
Cs1 Cs1 O13 C28 154.5(12) 2_756 .
O7 Cs1 O13 Cs1 124.07(12) . 2_756
O13 Cs1 O13 Cs1 -32.58(16) 2_756 2_756
O17 Cs1 O13 Cs1 -172.32(12) . 2_756
O6W Cs1 O13 Cs1 48.4(12) . 2_756
O7W Cs1 O13 Cs1 27.4(4) 2_756 2_756
O7W Cs1 O13 Cs1 62.3(6) . 2_756
O12 Cs1 O13 Cs1 -116.09(13) 7_666 2_756
O8 Cs1 O13 Cs1 -121.9(3) . 2_756
C28 Cs1 O13 Cs1 -44.48(14) 2_756 2_756
C51 C49 O17 Cs1 -140.6(4) . .
C50 C49 O17 Cs1 39.5(6) . .
O7 Cs1 O17 C49 31.2(4) . .
O13 Cs1 O17 C49 -91.7(4) . .
O13 Cs1 O17 C49 -161.8(4) 2_756 .
O6W Cs1 O17 C49 66.6(9) . .
O7W Cs1 O17 C49 -18(2) 2_756 .
O7W Cs1 O17 C49 -40.5(9) . .
O12 Cs1 O17 C49 -160.4(4) 7_666 .
O8 Cs1 O17 C49 105.2(4) . .
C28 Cs1 O17 C49 177.2(4) 2_756 .
Cs1 Cs1 O17 C49 -98.8(4) 2_756 .
