#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529078.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_1529078
loop_
_publ_author_name
'Sanna, Elena'
'Escudero-Adán, Eduardo C.'
'Bauzá, Antonio'
'Ballester, Pablo'
'Frontera, Antonio'
'Rotger, Carmen'
'Costa, Antonio'
_publ_section_title
;
 A crystalline sponge based on dispersive forces suitable for X-ray
 structure determination of included molecular guests
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5466
_journal_paper_doi               10.1039/C5SC01838B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C65.36 H70.72 N4 O2.68'
_chemical_formula_weight         955.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-23 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.862(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.794(16)
_cell_length_b                   5.836(3)
_cell_length_c                   28.131(14)
_cell_measurement_temperature    100(2)
_cell_volume                     5659(5)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            35400
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.294
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       Block
_exptl_crystal_F_000             2049
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1022P)²+5.0228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7452
_reflns_number_total             10696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc01838b2.cif
_cod_data_source_block           E66_AET
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529078--1529087.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1529078
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C -0.02871(4) 0.2996(3) 0.08193(6) 0.0287(3) Uani 1 1 d . . . . .
H2 H -0.0186 0.4172 0.0639 0.034 Uiso 0.73 1 calc R U P A 1
H2' H -0.0239 0.3033 0.0495 0.034 Uiso 0.27 1 calc R U P B 2
C3 C -0.06638(4) 0.3100(3) 0.09209(6) 0.0275(3) Uani 1 1 d . . . . .
H3 H -0.0827 0.4342 0.0805 0.033 Uiso 0.73 1 calc R U P C 1
H3' H -0.0862 0.3332 0.0658 0.033 Uiso 0.27 1 calc R U P D 2
C1 C -0.00490(5) 0.1041(3) 0.09948(7) 0.0227(3) Uani 0.73 1 d . . P E 1
C4 C -0.08099(5) 0.1316(3) 0.12048(6) 0.0200(3) Uani 0.73 1 d . . P E 1
C5 C -0.05791(6) -0.0566(4) 0.13550(9) 0.0306(4) Uani 0.73 1 d . . P E 1
H5 H -0.0681 -0.1767 0.1529 0.037 Uiso 0.73 1 calc R U P E 1
C6 C -0.02003(6) -0.0691(4) 0.12513(9) 0.0314(4) Uani 0.73 1 d . . P E 1
H6 H -0.0044 -0.1975 0.1357 0.038 Uiso 0.73 1 calc R U P E 1
C7 C 0.03574(5) 0.0897(3) 0.09033(7) 0.0224(3) Uani 0.73 1 d . . P E 1
H7 H 0.0513 -0.0366 0.1025 0.027 Uiso 0.73 1 calc R U P E 1
C30 C 0.12129(5) 0.1396(3) 0.36863(6) 0.0189(3) Uani 0.73 1 d . . P F 1
H30 H 0.1299 0.0315 0.3472 0.023 Uiso 0.73 1 calc R U P F 1
C1' C 0.00022(13) 0.2847(10) 0.11603(17) 0.0229(8) Uani 0.27 1 d . U P E 2
C4' C -0.07675(13) 0.2916(10) 0.13312(17) 0.0227(9) Uani 0.27 1 d . U P E 2
C5' C -0.04708(15) 0.2611(12) 0.17088(18) 0.0306(10) Uani 0.27 1 d . U P E 2
H5' H -0.0530 0.2415 0.2026 0.037 Uiso 0.27 1 calc R U P E 2
C6' C -0.00864(15) 0.2591(12) 0.16235(19) 0.0303(10) Uani 0.27 1 d . U P E 2
H6' H 0.0116 0.2401 0.1883 0.036 Uiso 0.27 1 calc R U P E 2
C7' C 0.04092(13) 0.2598(9) 0.10715(17) 0.0223(8) Uani 0.27 1 d . U P E 2
H7' H 0.0607 0.2517 0.1340 0.027 Uiso 0.27 1 calc R U P E 2
C30' C 0.11788(13) 0.2781(10) 0.35792(17) 0.0215(8) Uani 0.27 1 d . U P F 2
H30' H 0.1229 0.2536 0.3259 0.026 Uiso 0.27 1 calc R U P F 2
C8 C 0.09134(3) 0.2181(2) 0.05799(4) 0.0164(2) Uani 1 1 d . . . . .
C9 C 0.09153(4) 0.0879(2) 0.01017(4) 0.0210(2) Uani 1 1 d . . . . .
H9A H 0.0810 -0.0681 0.0132 0.025 Uiso 1 1 calc R U . . .
H9B H 0.0745 0.1684 -0.0156 0.025 Uiso 1 1 calc R U . . .
C10 C 0.13247(4) 0.0707(3) -0.00357(5) 0.0270(3) Uani 1 1 d . . . . .
H10A H 0.1487 -0.0248 0.0204 0.032 Uiso 1 1 calc R U . . .
H10B H 0.1313 -0.0056 -0.0352 0.032 Uiso 1 1 calc R U . . .
C11 C 0.15121(4) 0.3054(3) -0.00606(5) 0.0315(3) Uani 1 1 d . . . . .
H11A H 0.1374 0.3924 -0.0334 0.038 Uiso 1 1 calc R U . . .
H11B H 0.1785 0.2861 -0.0117 0.038 Uiso 1 1 calc R U . . .
C12 C 0.15023(4) 0.4413(2) 0.04020(6) 0.0276(3) Uani 1 1 d . . . . .
H12A H 0.1673 0.3663 0.0667 0.033 Uiso 1 1 calc R U . . .
H12B H 0.1603 0.5977 0.0362 0.033 Uiso 1 1 calc R U . . .
C13 C 0.10907(4) 0.4567(2) 0.05313(6) 0.0240(3) Uani 1 1 d . . . . .
H13A H 0.0926 0.5441 0.0279 0.029 Uiso 1 1 calc R U . . .
H13B H 0.1096 0.5406 0.0838 0.029 Uiso 1 1 calc R U . . .
C14 C 0.11507(3) 0.0939(2) 0.09774(4) 0.0200(2) Uani 1 1 d . . . . .
C15 C 0.13538(3) 0.0053(2) 0.13083(4) 0.0198(2) Uani 1 1 d . . . . .
C16 C 0.16017(3) -0.0917(2) 0.17096(4) 0.0169(2) Uani 1 1 d . . . . .
C17 C 0.16584(3) 0.0264(2) 0.21479(4) 0.0167(2) Uani 1 1 d . . . . .
H17 H 0.1531 0.1688 0.2177 0.020 Uiso 1 1 calc R U . . .
C18 C 0.19000(3) -0.0630(2) 0.25438(4) 0.0152(2) Uani 1 1 d . . . . .
C19 C 0.20924(3) -0.2714(2) 0.24952(4) 0.0171(2) Uani 1 1 d . . . . .
H19 H 0.2261 -0.3324 0.2759 0.021 Uiso 1 1 calc R U . . .
C20 C 0.20355(4) -0.3886(2) 0.20595(4) 0.0189(2) Uani 1 1 d . . . . .
H20 H 0.2166 -0.5295 0.2028 0.023 Uiso 1 1 calc R U . . .
C21 C 0.17889(3) -0.3016(2) 0.16691(4) 0.0188(2) Uani 1 1 d . . . . .
H21 H 0.1748 -0.3847 0.1376 0.023 Uiso 1 1 calc R U . . .
C22 C 0.19279(3) 0.0566(2) 0.29962(4) 0.0164(2) Uani 1 1 d . . . . .
C23 C 0.19175(3) 0.1595(2) 0.33672(4) 0.0161(2) Uani 1 1 d . . . . .
C24 C 0.18593(3) 0.2898(2) 0.38038(4) 0.01455(19) Uani 1 1 d . . . . .
C25 C 0.19892(4) 0.5401(2) 0.37536(4) 0.0183(2) Uani 1 1 d . . . . .
H25A H 0.1858 0.6035 0.3447 0.022 Uiso 1 1 calc R U . . .
H25B H 0.1908 0.6322 0.4018 0.022 Uiso 1 1 calc R U . . .
C26 C 0.24280(4) 0.5608(2) 0.37648(5) 0.0198(2) Uani 1 1 d . . . . .
H26A H 0.2499 0.7244 0.3744 0.024 Uiso 1 1 calc R U . . .
H26B H 0.2507 0.4805 0.3484 0.024 Uiso 1 1 calc R U . . .
C27 C 0.26439(4) 0.4576(2) 0.42265(5) 0.0218(2) Uani 1 1 d . . . . .
H27A H 0.2927 0.4667 0.4219 0.026 Uiso 1 1 calc R U . . .
H27B H 0.2583 0.5465 0.4506 0.026 Uiso 1 1 calc R U . . .
C28 C 0.25259(3) 0.2073(2) 0.42784(4) 0.0191(2) Uani 1 1 d . . . . .
H28A H 0.2612 0.1159 0.4016 0.023 Uiso 1 1 calc R U . . .
H28B H 0.2657 0.1462 0.4587 0.023 Uiso 1 1 calc R U . . .
C29 C 0.20876(3) 0.1830(2) 0.42617(4) 0.0160(2) Uani 1 1 d . . . . .
H29A H 0.2007 0.2583 0.4548 0.019 Uiso 1 1 calc R U . . .
H29B H 0.2021 0.0184 0.4275 0.019 Uiso 1 1 calc R U . . .
N1 N 0.05071(3) 0.2488(2) 0.06562(4) 0.0224(2) Uani 1 1 d . U . . .
N2 N 0.14495(3) 0.2962(2) 0.38868(4) 0.0187(2) Uani 1 1 d . U . . .
O1S O 0.0713(2) -0.0325(11) 0.2341(2) 0.0445(13) Uani 0.27 1 d D U P G 2
O2S O 0.0675(2) -0.4054(11) 0.2058(2) 0.0543(14) Uani 0.27 1 d D U P G 2
C1S C 0.0793(2) -0.2366(16) 0.2383(4) 0.0415(15) Uani 0.27 1 d D U P G 2
C2S C 0.1045(2) -0.353(2) 0.2771(4) 0.064(3) Uani 0.27 1 d D U P G 2
H2S1 H 0.0974 -0.3046 0.3082 0.095 Uiso 0.27 1 calc R U P G 2
H2S2 H 0.1316 -0.3119 0.2755 0.095 Uiso 0.27 1 calc R U P G 2
H2S3 H 0.1013 -0.5189 0.2736 0.095 Uiso 0.27 1 calc R U P G 2
C3S C 0.0396(2) -0.3407(15) 0.1648(3) 0.0555(16) Uani 0.27 1 d D U P G 2
H3S1 H 0.0417 -0.4497 0.1383 0.067 Uiso 0.27 1 calc R U P G 2
H3S2 H 0.0465 -0.1866 0.1538 0.067 Uiso 0.27 1 calc R U P G 2
C4S C -0.0023(2) -0.3367(18) 0.1749(4) 0.061(2) Uani 0.27 1 d D U P G 2
H4S1 H -0.0082 -0.4814 0.1900 0.092 Uiso 0.27 1 calc R U P G 2
H4S2 H -0.0197 -0.3171 0.1447 0.092 Uiso 0.27 1 calc R U P G 2
H4S3 H -0.0058 -0.2092 0.1966 0.092 Uiso 0.27 1 calc R U P G 2
O1S' O 0.0906(4) -0.381(2) 0.2366(7) 0.105(4) Uani 0.17 1 d D U P H -1
O2S' O 0.0703(5) -0.007(2) 0.2187(5) 0.096(3) Uani 0.17 1 d D U P H -1
C1S' C 0.0665(4) -0.225(2) 0.2343(8) 0.095(4) Uani 0.17 1 d D U P H -1
C2S' C 0.0256(4) -0.251(3) 0.2407(6) 0.082(4) Uani 0.17 1 d D U P H -1
H2S4 H 0.0235 -0.3545 0.2677 0.123 Uiso 0.17 1 calc R U P H -1
H2S5 H 0.0110 -0.3143 0.2114 0.123 Uiso 0.17 1 calc R U P H -1
H2S6 H 0.0149 -0.1007 0.2474 0.123 Uiso 0.17 1 calc R U P H -1
C3S' C 0.0817(6) 0.170(3) 0.2537(6) 0.093(4) Uani 0.17 1 d D U P H -1
H3S3 H 0.1103 0.1621 0.2619 0.112 Uiso 0.17 1 calc R U P H -1
H3S4 H 0.0705 0.1299 0.2831 0.112 Uiso 0.17 1 calc R U P H -1
C4S' C 0.0711(6) 0.416(3) 0.2414(8) 0.093(4) Uani 0.17 1 d D U P H -1
H4S4 H 0.0685 0.4375 0.2066 0.139 Uiso 0.17 1 calc R U P H -1
H4S5 H 0.0915 0.5178 0.2570 0.139 Uiso 0.17 1 calc R U P H -1
H4S6 H 0.0464 0.4534 0.2528 0.139 Uiso 0.17 1 calc R U P H -1
O1T O 0.0973(3) -0.2607(16) 0.2715(3) 0.062(2) Uani 0.23 1 d D U P I -3
O2T O 0.0635(3) -0.3062(13) 0.1966(3) 0.0621(18) Uani 0.23 1 d D U P I -3
C1T C 0.0734(4) -0.187(2) 0.2382(5) 0.054(2) Uani 0.23 1 d D U P I -3
C2T C 0.0530(4) 0.0325(17) 0.2346(4) 0.057(2) Uani 0.23 1 d D U P I -3
H2T1 H 0.0376 0.0468 0.2611 0.086 Uiso 0.23 1 calc R U P I -3
H2T2 H 0.0358 0.0403 0.2040 0.086 Uiso 0.23 1 calc R U P I -3
H2T3 H 0.0719 0.1576 0.2363 0.086 Uiso 0.23 1 calc R U P I -3
C3T C 0.0788(4) -0.5386(18) 0.1968(4) 0.073(2) Uani 0.23 1 d D U P I -3
H3T1 H 0.1067 -0.5331 0.2099 0.087 Uiso 0.23 1 calc R U P I -3
H3T2 H 0.0770 -0.5920 0.1632 0.087 Uiso 0.23 1 calc R U P I -3
C4T C 0.0594(5) -0.716(2) 0.2252(5) 0.085(3) Uani 0.23 1 d D U P I -3
H4T1 H 0.0566 -0.6536 0.2569 0.128 Uiso 0.23 1 calc R U P I -3
H4T2 H 0.0753 -0.8547 0.2289 0.128 Uiso 0.23 1 calc R U P I -3
H4T3 H 0.0337 -0.7529 0.2080 0.128 Uiso 0.23 1 calc R U P I -3
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'
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_3
C1' C2 C3 120.9(3) .
C3 C2 C1 118.49(15) .
C4' C3 C2 125.8(2) .
C2 C3 C4 119.86(14) .
C6 C1 C2 120.56(16) .
C6 C1 C7 119.38(16) .
C2 C1 C7 120.05(16) .
C5 C4 C3 120.26(15) .
C5 C4 C30 119.15(16) 2
C3 C4 C30 120.48(15) 2
C6 C5 C4 120.14(18) .
C1 C6 C5 120.60(18) .
N1 C7 C1 120.85(16) .
N2 C30 C4 119.56(15) 2
C2 C1' C6' 116.9(4) .
C2 C1' C7' 123.1(4) .
C6' C1' C7' 119.3(4) .
C3 C4' C5' 115.8(4) .
C3 C4' C30' 124.2(4) 2
C5' C4' C30' 119.7(4) 2
C4' C5' C6' 120.1(5) .
C1' C6' C5' 120.2(4) .
N1 C7' C1' 123.2(4) .
N2 C30' C4' 123.7(4) 2
N1 C8 C14 113.35(10) .
N1 C8 C13 107.99(10) .
C14 C8 C13 108.70(10) .
N1 C8 C9 107.80(9) .
C14 C8 C9 110.31(11) .
C13 C8 C9 108.57(11) .
C10 C9 C8 111.55(10) .
C11 C10 C9 111.85(12) .
C10 C11 C12 111.59(11) .
C13 C12 C11 111.34(12) .
C12 C13 C8 111.66(11) .
C15 C14 C8 176.10(15) .
C14 C15 C16 177.77(15) .
C21 C16 C17 119.38(10) .
C21 C16 C15 121.08(11) .
C17 C16 C15 119.54(12) .
C18 C17 C16 120.84(12) .
C17 C18 C19 119.16(10) .
C17 C18 C22 118.80(11) .
C19 C18 C22 121.96(10) .
C20 C19 C18 119.91(11) .
C21 C20 C19 120.80(12) .
C20 C21 C16 119.87(11) .
C23 C22 C18 174.42(12) .
C22 C23 C24 173.75(12) .
N2 C24 C23 112.88(9) .
N2 C24 C25 106.98(9) .
C23 C24 C25 109.58(10) .
N2 C24 C29 105.97(9) .
C23 C24 C29 111.72(10) .
C25 C24 C29 109.52(9) .
C26 C25 C24 112.20(10) .
C25 C26 C27 111.06(10) .
C28 C27 C26 110.46(10) .
C29 C28 C27 111.50(10) .
C28 C29 C24 112.63(9) .
C7' N1 C8 121.9(2) .
C7 N1 C8 116.84(12) .
C30' N2 C24 124.5(2) .
C30 N2 C24 118.65(12) .
C1S O2S C3S 116.8(6) .
O1S C1S O2S 126.3(8) .
O1S C1S C2S 128.6(7) .
O2S C1S C2S 105.0(7) .
O2S C3S C4S 114.0(6) .
C1S' O2S' C3S' 118.5(9) .
O1S' C1S' O2S' 127.8(10) .
O1S' C1S' C2S' 125.6(9) .
O2S' C1S' C2S' 106.0(8) .
O2S' C3S' C4S' 119.2(9) .
C1T O2T C3T 114.8(7) .
O1T C1T O2T 122.6(8) .
O1T C1T C2T 128.6(7) .
O2T C1T C2T 108.8(8) .
O2T C3T C4T 116.5(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C1' 1.295(5) .
C2 C3 1.3804(19) .
C2 C1 1.456(2) .
C3 C4' 1.260(5) .
C3 C4 1.447(2) .
C1 C6 1.387(3) .
C1 C7 1.474(2) .
C4 C5 1.392(3) .
C4 C30 1.476(2) 2
C5 C6 1.390(3) .
C7 N1 1.310(2) .
C30 N2 1.305(2) .
C30 C4 1.476(2) 2
C1' C6' 1.387(7) .
C1' C7' 1.478(6) .
C4' C5' 1.388(7) .
C4' C30' 1.489(6) 2
C5' C6' 1.391(7) .
C7' N1 1.262(5) .
C30' N2 1.193(5) .
C30' C4' 1.489(6) 2
C8 N1 1.4696(17) .
C8 C14 1.4852(17) .
C8 C13 1.5365(19) .
C8 C9 1.5457(18) .
C9 C10 1.529(2) .
C10 C11 1.523(3) .
C11 C12 1.528(2) .
C12 C13 1.528(2) .
C14 C15 1.2055(17) .
C15 C16 1.4396(17) .
C16 C21 1.3995(19) .
C16 C17 1.4028(17) .
C17 C18 1.4010(16) .
C18 C19 1.4040(18) .
C18 C22 1.4430(17) .
C19 C20 1.3940(17) .
C20 C21 1.3937(17) .
C22 C23 1.2090(17) .
C23 C24 1.4818(17) .
C24 N2 1.4762(16) .
C24 C25 1.5416(18) .
C24 C29 1.5490(17) .
C25 C26 1.5277(18) .
C26 C27 1.5321(19) .
C27 C28 1.530(2) .
C28 C29 1.5258(18) .
O1S C1S 1.226(10) .
O2S C1S 1.368(6) .
O2S C3S 1.452(9) .
C1S C2S 1.470(11) .
C3S C4S 1.524(10) .
O1S' C1S' 1.236(11) .
O2S' C1S' 1.359(7) .
O2S' C3S' 1.442(9) .
C1S' C2S' 1.466(11) .
C3S' C4S' 1.515(11) .
O1T C1T 1.241(10) .
O2T C1T 1.365(7) .
O2T C3T 1.458(9) .
C1T C2T 1.464(11) .
C3T C4T 1.520(11) .
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
C1'_b C2 C3 C4'_b -4.9(5) . .
C1 C2 C3 C4' 52.4(4) . .
C1' C2 C3 C4 -56.0(4) . .
C1 C2 C3 C4 1.3(2) . .
C1' C2 C1 C6 108.7(4) . .
C3 C2 C1 C6 1.1(3) . .
C1' C2 C1 C7 -70.9(3) . .
C3 C2 C1 C7 -178.55(16) . .
C4' C3 C4 C5 -115.2(4) . .
C2 C3 C4 C5 -3.3(3) . .
C4' C3 C4 C30 68.5(3) . 2
C2 C3 C4 C30 -179.59(16) . 2
C3 C4 C5 C6 2.9(3) . .
C30 C4 C5 C6 179.2(2) 2 .
C2 C1 C6 C5 -1.5(3) . .
C7 C1 C6 C5 178.1(2) . .
C4 C5 C6 C1 -0.5(4) . .
C6 C1 C7 N1 179.0(2) . .
C2 C1 C7 N1 -1.4(3) . .
C3 C2 C1' C6' 5.7(7) . .
C1 C2 C1' C6' -97.0(6) . .
C3 C2 C1' C7' 176.4(4) . .
C1 C2 C1' C7' 73.8(5) . .
C2 C3 C4' C5' 0.8(7) . .
C4 C3 C4' C5' 98.0(6) . .
C2 C3 C4' C30' -172.9(4) . 2
C4 C3 C4' C30' -75.8(5) . 2
C3 C4' C5' C6' 1.9(9) . .
C30' C4' C5' C6' 176.0(6) 2 .
C2 C1' C6' C5' -3.0(9) . .
C7' C1' C6' C5' -174.2(6) . .
C4' C5' C6' C1' -0.8(10) . .
C2 C1' C7' N1 -0.7(8) . .
C6' C1' C7' N1 169.8(5) . .
N1 C8 C9 C10 173.82(11) . .
C14 C8 C9 C10 -61.94(14) . .
C13 C8 C9 C10 57.07(14) . .
C8 C9 C10 C11 -55.73(15) . .
C9 C10 C11 C12 53.25(15) . .
C10 C11 C12 C13 -53.63(16) . .
C11 C12 C13 C8 56.90(16) . .
N1 C8 C13 C12 -174.44(11) . .
C14 C8 C13 C12 62.20(15) . .
C9 C8 C13 C12 -57.81(14) . .
C21 C16 C17 C18 0.14(17) . .
C15 C16 C17 C18 -179.56(11) . .
C16 C17 C18 C19 1.18(17) . .
C16 C17 C18 C22 -175.70(11) . .
C17 C18 C19 C20 -1.23(17) . .
C22 C18 C19 C20 175.56(11) . .
C18 C19 C20 C21 -0.05(18) . .
C19 C20 C21 C16 1.39(18) . .
C17 C16 C21 C20 -1.42(18) . .
C15 C16 C21 C20 178.27(11) . .
N2 C24 C25 C26 168.73(9) . .
C23 C24 C25 C26 -68.58(12) . .
C29 C24 C25 C26 54.30(12) . .
C24 C25 C26 C27 -57.02(14) . .
C25 C26 C27 C28 56.70(14) . .
C26 C27 C28 C29 -55.83(13) . .
C27 C28 C29 C24 55.15(13) . .
N2 C24 C29 C28 -168.50(10) . .
C23 C24 C29 C28 68.18(13) . .
C25 C24 C29 C28 -53.42(13) . .
C1' C7' N1 C7 -78.1(5) . .
C1' C7' N1 C8 -178.4(4) . .
C1 C7 N1 C7' 70.0(3) . .
C1 C7 N1 C8 -179.41(15) . .
C14 C8 N1 C7' 28.0(3) . .
C13 C8 N1 C7' -92.5(3) . .
C9 C8 N1 C7' 150.4(3) . .
C14 C8 N1 C7 -30.73(18) . .
C13 C8 N1 C7 -151.21(14) . .
C9 C8 N1 C7 91.66(15) . .
C4' C30' N2 C30 86.8(6) 2 .
C4' C30' N2 C24 -178.2(4) 2 .
C4 C30 N2 C30' -74.2(4) 2 .
C4 C30 N2 C24 175.14(13) 2 .
C23 C24 N2 C30' -25.9(4) . .
C25 C24 N2 C30' 94.7(4) . .
C29 C24 N2 C30' -148.5(4) . .
C23 C24 N2 C30 21.17(17) . .
C25 C24 N2 C30 141.78(13) . .
C29 C24 N2 C30 -101.42(14) . .
C3S O2S C1S O1S -6.6(15) . .
C3S O2S C1S C2S 175.7(8) . .
C1S O2S C3S C4S -82.2(10) . .
C3S' O2S' C1S' O1S' -96(3) . .
C3S' O2S' C1S' C2S' 93(2) . .
C1S' O2S' C3S' C4S' -155.8(16) . .
C3T O2T C1T O1T 8(2) . .
C3T O2T C1T C2T -174.4(11) . .
C1T O2T C3T C4T 74.8(15) . .
