#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529087.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_1529087
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_absolute_configuration ad
_chemical_formula_sum            'C70 H74 N6'
_chemical_formula_weight         999.34
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-05-07 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.562(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.689(4)
_cell_length_b                   5.9481(6)
_cell_length_c                   28.840(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6069.0(11)
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.947
_diffrn_measured_fraction_theta_max 0.964
_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_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            90524
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.089
_diffrn_reflns_theta_min         7.907
_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    0.064
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       Block
_exptl_crystal_F_000             2144
_exptl_crystal_recrystallization_method 'Immersion in S-Nicotin'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 5575 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         17187
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1195P)²+7.0851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2312
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                14193
_reflns_number_total             17187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc01838b2.cif
_cod_data_source_block           E66_Nico_C2
_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.

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
_cod_database_code               1529087
#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   0.987
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
C1A C 0.66528(10) 0.2853(8) 0.46527(13) 0.0259(8) Uani 1 1 d . . . . .
H1AA H 0.6528 0.1459 0.4681 0.031 Uiso 1 1 calc R U . . .
C2A C 0.65997(9) 0.4008(7) 0.42133(12) 0.0219(7) Uani 1 1 d . . . . .
C3A C 0.67877(10) 0.6097(8) 0.41740(13) 0.0270(8) Uani 1 1 d . . . . .
H3AA H 0.6750 0.6906 0.3888 0.032 Uiso 1 1 calc R U . . .
C4A C 0.63572(10) 0.3014(8) 0.38126(12) 0.0284(9) Uani 1 1 d . . . . .
C5A C 0.61588(9) 0.2126(7) 0.34802(12) 0.0229(7) Uani 1 1 d . . . . .
C6A C 0.59315(9) 0.0884(8) 0.30817(13) 0.0251(8) Uani 1 1 d . . . . .
C7A C 0.59451(10) 0.2124(8) 0.26012(12) 0.0262(8) Uani 1 1 d . . . . .
H7AA H 0.5781 0.1319 0.2351 0.031 Uiso 1 1 calc R U . . .
H7AB H 0.5845 0.3669 0.2621 0.031 Uiso 1 1 calc R U . . .
C8A C 0.63585(10) 0.2235(10) 0.24730(13) 0.0333(10) Uani 1 1 d . . . . .
H8AA H 0.6354 0.2945 0.2162 0.040 Uiso 1 1 calc R U . . .
H8AB H 0.6514 0.3191 0.2704 0.040 Uiso 1 1 calc R U . . .
C9A C 0.65433(11) -0.0128(10) 0.24646(14) 0.0357(10) Uani 1 1 d . . . . .
H9AA H 0.6412 -0.1007 0.2200 0.043 Uiso 1 1 calc R U . . .
H9AB H 0.6811 0.0039 0.2415 0.043 Uiso 1 1 calc R U . . .
C10A C 0.65218(10) -0.1414(8) 0.29280(15) 0.0317(9) Uani 1 1 d . . . . .
H10A H 0.6683 -0.0645 0.3186 0.038 Uiso 1 1 calc R U . . .
H10B H 0.6621 -0.2955 0.2901 0.038 Uiso 1 1 calc R U . . .
C11A C 0.61069(10) -0.1551(8) 0.30498(15) 0.0287(8) Uani 1 1 d . . . . .
H11A H 0.6106 -0.2335 0.3353 0.034 Uiso 1 1 calc R U . . .
H11B H 0.5949 -0.2432 0.2806 0.034 Uiso 1 1 calc R U . . .
C12A C 0.53630(10) 0.2125(9) 0.33716(14) 0.0310(9) Uani 1 1 d . . . . .
H12A H 0.5508 0.3393 0.3486 0.037 Uiso 1 1 calc R U . . .
C13A C 0.49535(10) 0.1983(9) 0.34540(13) 0.0294(8) Uani 1 1 d . . . . .
C14A C 0.47238(10) 0.0092(9) 0.32994(13) 0.0294(8) Uani 1 1 d . . . . .
H14A H 0.4822 -0.1071 0.3124 0.035 Uiso 1 1 calc R U . . .
C15A C 0.43477(9) -0.0038(8) 0.34096(13) 0.0264(8) Uani 1 1 d . . . . .
H15A H 0.4195 -0.1304 0.3312 0.032 Uiso 1 1 calc R U . . .
C16A C 0.41972(9) 0.1739(9) 0.36686(13) 0.0292(9) Uani 1 1 d . . . . .
C17A C 0.44247(11) 0.3652(11) 0.38082(17) 0.0426(12) Uani 1 1 d . . . . .
H17A H 0.4324 0.4843 0.3973 0.051 Uiso 1 1 calc R U . . .
C18A C 0.48019(12) 0.3782(10) 0.37010(18) 0.0428(11) Uani 1 1 d . . . . .
H18A H 0.4953 0.5061 0.3793 0.051 Uiso 1 1 calc R U . . .
C19A C 0.37968(9) 0.1667(8) 0.37870(12) 0.0259(8) Uani 1 1 d . . . . .
H19A H 0.3718 0.2730 0.4000 0.031 Uiso 1 1 calc R U . . .
C20A C 0.31510(9) 0.0230(7) 0.36906(12) 0.0223(7) Uani 1 1 d . . . . .
C21A C 0.30280(10) -0.2304(7) 0.37468(13) 0.0259(7) Uani 1 1 d . . . . .
H21A H 0.3106 -0.3208 0.3488 0.031 Uiso 1 1 calc R U . . .
H21B H 0.3159 -0.2911 0.4044 0.031 Uiso 1 1 calc R U . . .
C22A C 0.25909(10) -0.2527(7) 0.37439(13) 0.0262(7) Uani 1 1 d . . . . .
H22A H 0.2524 -0.4132 0.3773 0.031 Uiso 1 1 calc R U . . .
H22B H 0.2515 -0.1716 0.4016 0.031 Uiso 1 1 calc R U . . .
C23A C 0.23724(10) -0.1549(8) 0.32861(14) 0.0300(8) Uani 1 1 d . . . . .
H23A H 0.2097 -0.1671 0.3297 0.036 Uiso 1 1 calc R U . . .
H23B H 0.2434 -0.2426 0.3014 0.036 Uiso 1 1 calc R U . . .
C24A C 0.24827(10) 0.0997(8) 0.32274(13) 0.0276(8) Uani 1 1 d . . . . .
H24A H 0.2352 0.1576 0.2927 0.033 Uiso 1 1 calc R U . . .
H24B H 0.2397 0.1895 0.3483 0.033 Uiso 1 1 calc R U . . .
C25A C 0.29186(9) 0.1274(7) 0.32378(12) 0.0232(7) Uani 1 1 d . . . . .
H25A H 0.2979 0.2894 0.3222 0.028 Uiso 1 1 calc R U . . .
H25B H 0.2997 0.0539 0.2958 0.028 Uiso 1 1 calc R U . . .
C26A C 0.30943(9) 0.1517(7) 0.41264(12) 0.0228(7) Uani 1 1 d . . . . .
C27A C 0.30877(9) 0.2555(7) 0.44991(12) 0.0233(7) Uani 1 1 d . . . . .
C28A C 0.31128(9) 0.3739(7) 0.49522(12) 0.0229(7) Uani 1 1 d . . . . .
C29A C 0.29176(9) 0.5831(7) 0.50020(12) 0.0231(7) Uani 1 1 d . . . . .
H29A H 0.2756 0.6434 0.4744 0.028 Uiso 1 1 calc R U . . .
C30A C 0.29673(9) 0.6987(8) 0.54356(12) 0.0265(8) Uani 1 1 d . . . . .
H30A H 0.2837 0.8360 0.5468 0.032 Uiso 1 1 calc R U . . .
C1B C -0.17783(9) 0.5080(8) 0.08244(12) 0.0238(7) Uani 1 1 d . . . . .
H1BA H -0.1735 0.4258 0.1109 0.029 Uiso 1 1 calc R U . . .
C2B C -0.15944(10) 0.7199(9) 0.07815(12) 0.0273(8) Uani 1 1 d . . . . .
C3B C -0.16545(11) 0.8420(8) 0.03463(12) 0.0292(8) Uani 1 1 d . . . . .
H3BA H -0.1534 0.9828 0.0316 0.035 Uiso 1 1 calc R U . . .
C4B C -0.13416(10) 0.8170(7) 0.11778(12) 0.0249(7) Uani 1 1 d . . . . .
C5B C -0.11397(10) 0.9039(9) 0.15085(12) 0.0289(9) Uani 1 1 d . . . . .
C6B C -0.09096(9) 1.0311(7) 0.19086(12) 0.0218(7) Uani 1 1 d . . . . .
C7B C -0.10833(10) 1.2710(8) 0.19417(15) 0.0307(8) Uani 1 1 d . . . . .
H7BA H -0.0924 1.3587 0.2185 0.037 Uiso 1 1 calc R U . . .
H7BB H -0.1082 1.3495 0.1639 0.037 Uiso 1 1 calc R U . . .
C8B C -0.14960(10) 1.2618(9) 0.20642(14) 0.0320(9) Uani 1 1 d . . . . .
H8BA H -0.1661 1.1866 0.1807 0.038 Uiso 1 1 calc R U . . .
H8BB H -0.1591 1.4167 0.2095 0.038 Uiso 1 1 calc R U . . .
C9B C -0.15142(11) 1.1305(10) 0.25339(14) 0.0371(11) Uani 1 1 d . . . . .
H9BA H -0.1781 1.1152 0.2589 0.044 Uiso 1 1 calc R U . . .
H9BB H -0.1378 1.2168 0.2798 0.044 Uiso 1 1 calc R U . . .
C10B C -0.13315(10) 0.8902(9) 0.25158(13) 0.0314(9) Uani 1 1 d . . . . .
H10C H -0.1326 0.8166 0.2825 0.038 Uiso 1 1 calc R U . . .
H10D H -0.1489 0.7970 0.2282 0.038 Uiso 1 1 calc R U . . .
C11B C -0.09228(10) 0.9028(9) 0.23865(12) 0.0282(8) Uani 1 1 d . . . . .
H11C H -0.0823 0.7486 0.2361 0.034 Uiso 1 1 calc R U . . .
H11D H -0.0758 0.9814 0.2639 0.034 Uiso 1 1 calc R U . . .
C12B C -0.03452(10) 0.9088(9) 0.16024(15) 0.0325(9) Uani 1 1 d . . . . .
H12B H -0.0495 0.7873 0.1469 0.039 Uiso 1 1 calc R U . . .
C13B C 0.00638(10) 0.9201(9) 0.15247(14) 0.0316(9) Uani 1 1 d . . . . .
C14B C 0.02199(13) 0.7466(11) 0.1275(2) 0.0523(15) Uani 1 1 d . . . . .
H14B H 0.0068 0.6207 0.1171 0.063 Uiso 1 1 calc R U . . .
C15B C 0.06002(13) 0.7566(10) 0.11778(19) 0.0468(12) Uani 1 1 d . . . . .
H15B H 0.0701 0.6374 0.1013 0.056 Uiso 1 1 calc R U . . .
C16B C 0.08287(9) 0.9444(7) 0.13270(12) 0.0250(8) Uani 1 1 d . . . . .
C17B C 0.06756(10) 1.1173(9) 0.15886(14) 0.0322(9) Uani 1 1 d . . . . .
H17B H 0.0830 1.2413 0.1699 0.039 Uiso 1 1 calc R U . . .
C18B C 0.02980(10) 1.1067(8) 0.16856(14) 0.0294(8) Uani 1 1 d . . . . .
H18B H 0.0200 1.2238 0.1858 0.035 Uiso 1 1 calc R U . . .
C19B C 0.12301(10) 0.9545(8) 0.12167(13) 0.0272(8) Uani 1 1 d . . . . .
H19B H 0.1312 0.8469 0.1008 0.033 Uiso 1 1 calc R U . . .
C20B C 0.18712(9) 1.1029(7) 0.13035(12) 0.0228(7) Uani 1 1 d . . . . .
C21B C 0.19938(10) 1.3526(8) 0.12461(13) 0.0256(7) Uani 1 1 d . . . . .
H21C H 0.1863 1.4124 0.0948 0.031 Uiso 1 1 calc R U . . .
H21D H 0.1914 1.4433 0.1504 0.031 Uiso 1 1 calc R U . . .
C22B C 0.24292(10) 1.3789(9) 0.12494(13) 0.0297(8) Uani 1 1 d . . . . .
H22C H 0.2493 1.5402 0.1227 0.036 Uiso 1 1 calc R U . . .
H22D H 0.2507 1.3013 0.0974 0.036 Uiso 1 1 calc R U . . .
C23B C 0.26512(10) 1.2769(9) 0.17091(13) 0.0313(9) Uani 1 1 d . . . . .
H23C H 0.2926 1.2879 0.1696 0.038 Uiso 1 1 calc R U . . .
H23D H 0.2592 1.3639 0.1983 0.038 Uiso 1 1 calc R U . . .
C24B C 0.25400(9) 1.0260(8) 0.17650(13) 0.0262(8) Uani 1 1 d . . . . .
H24C H 0.2624 0.9367 0.1508 0.031 Uiso 1 1 calc R U . . .
H24D H 0.2672 0.9672 0.2064 0.031 Uiso 1 1 calc R U . . .
C25B C 0.21059(9) 0.9976(8) 0.17583(11) 0.0238(7) Uani 1 1 d . . . . .
H25C H 0.2028 1.0709 0.2039 0.029 Uiso 1 1 calc R U . . .
H25D H 0.2046 0.8355 0.1774 0.029 Uiso 1 1 calc R U . . .
C26B C 0.19254(9) 0.9687(8) 0.08650(12) 0.0243(8) Uani 1 1 d . . . . .
C27B C 0.19304(9) 0.8707(8) 0.04962(12) 0.0254(8) Uani 1 1 d . . . . .
C28B C 0.18993(9) 0.7478(7) 0.00433(11) 0.0235(7) Uani 1 1 d . . . . .
C29B C 0.20874(9) 0.5410(8) -0.00078(12) 0.0259(8) Uani 1 1 d . . . . .
H29B H 0.2255 0.4816 0.0246 0.031 Uiso 1 1 calc R U . . .
C30B C 0.20246(9) 0.4219(8) -0.04422(12) 0.0274(8) Uani 1 1 d . . . . .
H30B H 0.2150 0.2830 -0.0474 0.033 Uiso 1 1 calc R U . . .
N1A N 0.55215(8) 0.0572(7) 0.31501(11) 0.0259(7) Uani 1 1 d . . . . .
N2A N 0.35597(8) 0.0164(7) 0.35990(10) 0.0257(7) Uani 1 1 d . . . . .
N1B N -0.04986(8) 1.0568(7) 0.18415(11) 0.0285(7) Uani 1 1 d . . . . .
N2B N 0.14648(8) 1.1040(7) 0.13964(11) 0.0262(7) Uani 1 1 d . . . . .
C1C C 0.4863(2) 0.8493(18) 0.5071(3) 0.0317(13) Uani 0.5 1 d . U P A -1
C2C C 0.4614(2) 0.8101(18) 0.4657(3) 0.0366(15) Uani 0.5 1 d . U P A -1
H2CA H 0.4716 0.8117 0.4370 0.044 Uiso 0.5 1 calc R U P A -1
C3C C 0.4090(2) 0.7734(18) 0.5054(3) 0.0381(15) Uani 0.5 1 d . U P A -1
H3CA H 0.3828 0.7423 0.5048 0.046 Uiso 0.5 1 calc R U P A -1
C4C C 0.4307(2) 0.8208(17) 0.5494(3) 0.0369(14) Uani 0.5 1 d . U P A -1
H4CA H 0.4191 0.8283 0.5771 0.044 Uiso 0.5 1 calc R U P A -1
C5C C 0.4704(2) 0.8568(17) 0.5505(3) 0.0348(14) Uani 0.5 1 d . U P A -1
H5CA H 0.4860 0.8850 0.5793 0.042 Uiso 0.5 1 calc R U P A -1
C6C C 0.5831(2) 0.9045(19) 0.4665(4) 0.0451(15) Uani 0.5 1 d . U P A -1
H6CA H 0.5915 0.8871 0.4353 0.054 Uiso 0.5 1 calc R U P A -1
H6CB H 0.6027 0.8427 0.4905 0.054 Uiso 0.5 1 calc R U P A -1
C7C C 0.5748(3) 1.1615(19) 0.4769(4) 0.0476(16) Uani 0.5 1 d . U P A -1
H7CA H 0.5947 1.2236 0.5006 0.057 Uiso 0.5 1 calc R U P A -1
H7CB H 0.5738 1.2525 0.4480 0.057 Uiso 0.5 1 calc R U P A -1
C8C C 0.5354(2) 1.161(2) 0.4957(4) 0.0401(15) Uani 0.5 1 d . U P A -1
H8CA H 0.5360 1.2551 0.5240 0.048 Uiso 0.5 1 calc R U P A -1
H8CB H 0.5151 1.2160 0.4716 0.048 Uiso 0.5 1 calc R U P A -1
C9C C 0.5291(2) 0.9064(16) 0.5073(3) 0.0355(12) Uani 0.5 1 d . U P A -1
H9CA H 0.5438 0.8666 0.5382 0.043 Uiso 0.5 1 calc R U P A -1
C10C C 0.5515(3) 0.544(2) 0.4753(4) 0.0455(19) Uani 0.5 1 d . U P A -1
H10E H 0.5271 0.4704 0.4763 0.068 Uiso 0.5 1 calc R U P A -1
H10F H 0.5635 0.4821 0.4494 0.068 Uiso 0.5 1 calc R U P A -1
H10G H 0.5679 0.5182 0.5048 0.068 Uiso 0.5 1 calc R U P A -1
N1C N 0.42378(19) 0.7702(17) 0.4640(3) 0.0407(14) Uani 0.5 1 d . U P A -1
N2C N 0.54561(19) 0.7884(13) 0.4682(3) 0.0387(12) Uani 0.5 1 d . U P A -1
C1D C 0.0139(2) 0.2611(17) 1.0032(3) 0.0326(13) Uani 0.5 1 d . U P B -1
C2D C 0.0195(3) 0.2717(19) 0.9551(3) 0.0433(16) Uani 0.5 1 d . U P B -1
H2DA H -0.0010 0.2452 0.9311 0.052 Uiso 0.5 1 calc R U P B -1
C3D C 0.0561(3) 0.3222(19) 0.9434(4) 0.0494(17) Uani 0.5 1 d . U P B -1
H3DA H 0.0605 0.3277 0.9116 0.059 Uiso 0.5 1 calc R U P B -1
C4D C 0.0856(3) 0.364(2) 0.9800(4) 0.0481(17) Uani 0.5 1 d . U P B -1
H4DA H 0.1100 0.3980 0.9720 0.058 Uiso 0.5 1 calc R U P B -1
C5D C 0.0457(2) 0.3078(18) 1.0371(3) 0.0377(15) Uani 0.5 1 d . U P B -1
H5DA H 0.0420 0.3030 1.0691 0.045 Uiso 0.5 1 calc R U P B -1
C6D C -0.0247(2) 0.2033(16) 1.0191(3) 0.0367(13) Uani 0.5 1 d . U P B -1
H6DA H -0.0226 0.2156 1.0539 0.044 Uiso 0.5 1 calc R U P B -1
C7D C -0.0393(2) -0.037(2) 1.0038(4) 0.0448(16) Uani 0.5 1 d . U P B -1
H7DA H -0.0271 -0.1534 1.0252 0.054 Uiso 0.5 1 calc R U P B -1
H7DB H -0.0344 -0.0712 0.9715 0.054 Uiso 0.5 1 calc R U P B -1
C8D C -0.0828(2) -0.021(2) 1.0069(4) 0.0499(17) Uani 0.5 1 d . U P B -1
H8DA H -0.0975 -0.1011 0.9804 0.060 Uiso 0.5 1 calc R U P B -1
H8DB H -0.0889 -0.0872 1.0365 0.060 Uiso 0.5 1 calc R U P B -1
C9D C -0.0922(2) 0.234(2) 1.0048(4) 0.0539(17) Uani 0.5 1 d . U P B -1
H9DA H -0.1124 0.2655 0.9788 0.065 Uiso 0.5 1 calc R U P B -1
H9DB H -0.1008 0.2833 1.0344 0.065 Uiso 0.5 1 calc R U P B -1
C10D C -0.0539(3) 0.587(2) 1.0157(4) 0.049(2) Uani 0.5 1 d . U P B -1
H10H H -0.0300 0.6549 1.0097 0.073 Uiso 0.5 1 calc R U P B -1
H10I H -0.0751 0.6751 1.0002 0.073 Uiso 0.5 1 calc R U P B -1
H10J H -0.0549 0.5835 1.0495 0.073 Uiso 0.5 1 calc R U P B -1
N1D N 0.0811(2) 0.3587(17) 1.0272(3) 0.0464(15) Uani 0.5 1 d . U P B -1
N2D N -0.05624(18) 0.3544(14) 0.9972(3) 0.0422(13) Uani 0.5 1 d . U P B -1
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'
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
C28A C1A C2A 121.8(4) 2_656 .
C3A C2A C1A 118.7(3) . .
C3A C2A C4A 121.5(3) . .
C1A C2A C4A 119.8(4) . .
C2A C3A C30A 120.3(4) . 2_656
C5A C4A C2A 178.3(5) . .
C4A C5A C6A 175.9(4) . .
C5A C6A N1A 113.1(3) . .
C5A C6A C7A 111.4(3) . .
N1A C6A C7A 108.3(3) . .
C5A C6A C11A 108.3(3) . .
N1A C6A C11A 107.0(3) . .
C7A C6A C11A 108.6(3) . .
C8A C7A C6A 111.4(3) . .
C9A C8A C7A 112.3(4) . .
C10A C9A C8A 111.3(3) . .
C9A C10A C11A 112.0(3) . .
C10A C11A C6A 110.9(3) . .
N1A C12A C13A 122.1(4) . .
C14A C13A C18A 120.4(3) . .
C14A C13A C12A 121.4(4) . .
C18A C13A C12A 118.2(4) . .
C15A C14A C13A 119.6(4) . .
C14A C15A C16A 120.3(4) . .
C17A C16A C15A 119.7(3) . .
C17A C16A C19A 118.6(4) . .
C15A C16A C19A 121.6(4) . .
C18A C17A C16A 120.2(4) . .
C17A C18A C13A 119.9(4) . .
N2A C19A C16A 120.5(4) . .
C26A C20A N2A 113.3(3) . .
C26A C20A C25A 112.1(3) . .
N2A C20A C25A 106.2(3) . .
C26A C20A C21A 109.2(3) . .
N2A C20A C21A 106.2(3) . .
C25A C20A C21A 109.7(3) . .
C22A C21A C20A 111.7(3) . .
C23A C22A C21A 111.2(3) . .
C22A C23A C24A 110.2(3) . .
C25A C24A C23A 111.2(3) . .
C24A C25A C20A 112.8(3) . .
C27A C26A C20A 173.3(3) . .
C26A C27A C28A 175.3(3) . .
C1A C28A C29A 118.7(3) 2_656 .
C1A C28A C27A 119.5(4) 2_656 .
C29A C28A C27A 121.7(3) . .
C30A C29A C28A 120.0(3) . .
C29A C30A C3A 120.5(4) . 2_656
C30B C1B C2B 119.8(3) 2 .
C1B C2B C3B 120.1(3) . .
C1B C2B C4B 121.1(3) . .
C3B C2B C4B 118.8(4) . .
C2B C3B C28B 119.2(4) . 2
C5B C4B C2B 177.8(4) . .
C4B C5B C6B 174.9(5) . .
N1B C6B C5B 112.8(3) . .
N1B C6B C7B 108.3(3) . .
C5B C6B C7B 108.7(3) . .
N1B C6B C11B 107.5(3) . .
C5B C6B C11B 110.2(3) . .
C7B C6B C11B 109.2(3) . .
C8B C7B C6B 112.0(4) . .
C7B C8B C9B 111.1(3) . .
C8B C9B C10B 111.0(3) . .
C11B C10B C9B 111.7(4) . .
C10B C11B C6B 111.7(3) . .
N1B C12B C13B 122.6(4) . .
C14B C13B C18B 118.6(3) . .
C14B C13B C12B 119.8(4) . .
C18B C13B C12B 121.5(4) . .
C13B C14B C15B 121.3(4) . .
C16B C15B C14B 119.9(4) . .
C15B C16B C17B 119.0(3) . .
C15B C16B C19B 119.5(3) . .
C17B C16B C19B 121.6(3) . .
C18B C17B C16B 120.9(4) . .
C17B C18B C13B 120.1(4) . .
N2B C19B C16B 122.0(3) . .
N2B C20B C26B 112.3(3) . .
N2B C20B C21B 107.7(3) . .
C26B C20B C21B 109.9(3) . .
N2B C20B C25B 105.6(3) . .
C26B C20B C25B 111.5(3) . .
C21B C20B C25B 109.7(3) . .
C22B C21B C20B 112.8(3) . .
C21B C22B C23B 110.9(3) . .
C24B C23B C22B 110.5(3) . .
C25B C24B C23B 111.7(3) . .
C24B C25B C20B 112.5(3) . .
C27B C26B C20B 172.9(4) . .
C26B C27B C28B 174.9(3) . .
C29B C28B C3B 120.2(3) . 2
C29B C28B C27B 122.4(3) . .
C3B C28B C27B 117.4(4) 2 .
C28B C29B C30B 119.9(3) . .
C1B C30B C29B 120.9(4) 2 .
C12A N1A C6A 118.0(3) . .
C19A N2A C20A 119.9(3) . .
C12B N1B C6B 119.3(3) . .
C19B N2B C20B 121.1(3) . .
C2C C1C C5C 117.7(7) . .
C2C C1C C9C 123.0(7) . .
C5C C1C C9C 119.1(8) . .
N1C C2C C1C 124.7(8) . .
N1C C3C C4C 123.6(7) . .
C3C C4C C5C 118.1(7) . .
C4C C5C C1C 118.4(7) . .
N2C C6C C7C 104.3(7) . .
C8C C7C C6C 104.9(8) . .
C9C C8C C7C 103.6(8) . .
N2C C9C C1C 111.9(7) . .
N2C C9C C8C 102.0(7) . .
C1C C9C C8C 111.9(7) . .
C2C N1C C3C 117.3(7) . .
C10C N2C C6C 110.0(7) . .
C10C N2C C9C 114.5(7) . .
C6C N2C C9C 104.1(7) . .
C5D C1D C2D 117.1(8) . .
C5D C1D C6D 120.1(8) . .
C2D C1D C6D 122.8(7) . .
C3D C2D C1D 119.3(9) . .
C4D C3D C2D 118.6(9) . .
N1D C4D C3D 123.7(8) . .
N1D C5D C1D 125.2(8) . .
N2D C6D C1D 112.8(7) . .
N2D C6D C7D 102.9(7) . .
C1D C6D C7D 113.3(7) . .
C6D C7D C8D 102.9(8) . .
C9D C8D C7D 105.4(8) . .
N2D C9D C8D 106.7(7) . .
C5D N1D C4D 116.1(8) . .
C10D N2D C9D 113.7(7) . .
C10D N2D C6D 113.6(7) . .
C9D N2D C6D 104.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C28A 1.423(5) 2_656
C1A C2A 1.432(5) .
C2A C3A 1.424(6) .
C2A C4A 1.473(5) .
C3A C30A 1.433(5) 2_656
C4A C5A 1.233(5) .
C5A C6A 1.510(5) .
C6A N1A 1.513(4) .
C6A C7A 1.576(5) .
C6A C11A 1.585(6) .
C7A C8A 1.569(5) .
C8A C9A 1.554(8) .
C9A C10A 1.551(7) .
C10A C11A 1.568(5) .
C12A N1A 1.295(6) .
C12A C13A 1.514(5) .
C13A C14A 1.428(6) .
C13A C18A 1.430(7) .
C14A C15A 1.422(5) .
C15A C16A 1.439(6) .
C16A C17A 1.425(7) .
C16A C19A 1.513(5) .
C17A C18A 1.422(5) .
C19A N2A 1.299(5) .
C20A C26A 1.508(5) .
C20A N2A 1.517(4) .
C20A C25A 1.579(5) .
C20A C21A 1.584(6) .
C21A C22A 1.565(5) .
C22A C23A 1.555(6) .
C23A C24A 1.579(7) .
C24A C25A 1.561(5) .
C26A C27A 1.242(5) .
C27A C28A 1.477(5) .
C28A C1A 1.423(5) 2_656
C28A C29A 1.443(6) .
C29A C30A 1.418(5) .
C30A C3A 1.433(5) 2_656
C1B C30B 1.412(5) 2
C1B C2B 1.434(6) .
C2B C3B 1.441(5) .
C2B C4B 1.477(5) .
C3B C28B 1.443(5) 2
C4B C5B 1.231(5) .
C5B C6B 1.526(6) .
C6B N1B 1.512(4) .
C6B C7B 1.564(6) .
C6B C11B 1.582(5) .
C7B C8B 1.560(5) .
C8B C9B 1.572(7) .
C9B C10B 1.575(8) .
C10B C11B 1.554(5) .
C12B N1B 1.284(6) .
C12B C13B 1.507(5) .
C13B C14B 1.413(7) .
C13B C18B 1.429(6) .
C14B C15B 1.423(6) .
C15B C16B 1.416(7) .
C16B C17B 1.426(6) .
C16B C19B 1.509(5) .
C17B C18B 1.413(5) .
C19B N2B 1.284(5) .
C20B N2B 1.509(4) .
C20B C26B 1.529(5) .
C20B C21B 1.563(6) .
C20B C25B 1.589(5) .
C21B C22B 1.560(5) .
C22B C23B 1.574(6) .
C23B C24B 1.558(7) .
C24B C25B 1.556(5) .
C26B C27B 1.215(5) .
C27B C28B 1.488(5) .
C28B C29B 1.418(6) .
C28B C3B 1.443(5) 2
C29B C30B 1.431(5) .
C30B C1B 1.413(5) 2
C1C C2C 1.411(11) .
C1C C5C 1.441(11) .
C1C C9C 1.567(13) .
C2C N1C 1.356(10) .
C3C N1C 1.367(11) .
C3C C4C 1.423(12) .
C4C C5C 1.430(12) .
C6C N2C 1.512(12) .
C6C C7C 1.592(16) .
C7C C8C 1.575(13) .
C8C C9C 1.571(15) .
C9C N2C 1.512(11) .
C10C N2C 1.478(15) .
C1D C5D 1.424(12) .
C1D C2D 1.431(12) .
C1D C6D 1.546(12) .
C2D C3D 1.422(13) .
C3D C4D 1.414(16) .
C4D N1D 1.391(14) .
C5D N1D 1.364(11) .
C6D N2D 1.512(11) .
C6D C7D 1.563(16) .
C7D C8D 1.572(12) .
C8D C9D 1.549(18) .
C9D N2D 1.511(13) .
C10D N2D 1.479(16) .
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
C28A C1A C2A C3A 0.0(5) 2_656 .
C28A C1A C2A C4A 179.4(3) 2_656 .
C1A C2A C3A C30A 1.7(5) . 2_656
C4A C2A C3A C30A -177.8(4) . 2_656
C5A C6A C7A C8A 62.4(5) . .
N1A C6A C7A C8A -172.7(4) . .
C11A C6A C7A C8A -56.8(4) . .
C6A C7A C8A C9A 55.6(4) . .
C7A C8A C9A C10A -53.2(4) . .
C8A C9A C10A C11A 54.0(5) . .
C9A C10A C11A C6A -57.2(4) . .
C5A C6A C11A C10A -63.5(4) . .
N1A C6A C11A C10A 174.3(3) . .
C7A C6A C11A C10A 57.6(4) . .
N1A C12A C13A C14A 1.5(6) . .
N1A C12A C13A C18A -179.8(4) . .
C18A C13A C14A C15A -2.6(6) . .
C12A C13A C14A C15A 176.1(4) . .
C13A C14A C15A C16A 1.0(6) . .
C14A C15A C16A C17A 1.0(6) . .
C14A C15A C16A C19A 179.3(4) . .
C15A C16A C17A C18A -1.4(7) . .
C19A C16A C17A C18A -179.7(4) . .
C16A C17A C18A C13A -0.2(8) . .
C14A C13A C18A C17A 2.3(7) . .
C12A C13A C18A C17A -176.5(5) . .
C17A C16A C19A N2A 168.0(4) . .
C15A C16A C19A N2A -10.3(6) . .
C26A C20A C21A C22A 68.8(4) . .
N2A C20A C21A C22A -168.7(3) . .
C25A C20A C21A C22A -54.3(4) . .
C20A C21A C22A C23A 57.8(4) . .
C21A C22A C23A C24A -57.7(4) . .
C22A C23A C24A C25A 56.1(4) . .
C23A C24A C25A C20A -54.9(4) . .
C26A C20A C25A C24A -68.1(4) . .
N2A C20A C25A C24A 167.7(3) . .
C21A C20A C25A C24A 53.4(4) . .
C1A C28A C29A C30A 1.3(5) 2_656 .
C27A C28A C29A C30A -176.1(3) . .
C28A C29A C30A C3A 0.3(6) . 2_656
C30B C1B C2B C3B -1.4(5) 2 .
C30B C1B C2B C4B 178.7(4) 2 .
C1B C2B C3B C28B -0.3(6) . 2
C4B C2B C3B C28B 179.7(3) . 2
N1B C6B C7B C8B -173.9(3) . .
C5B C6B C7B C8B 63.1(4) . .
C11B C6B C7B C8B -57.1(4) . .
C6B C7B C8B C9B 56.8(5) . .
C7B C8B C9B C10B -54.0(5) . .
C8B C9B C10B C11B 54.0(4) . .
C9B C10B C11B C6B -55.8(4) . .
N1B C6B C11B C10B 173.9(4) . .
C5B C6B C11B C10B -62.8(5) . .
C7B C6B C11B C10B 56.5(4) . .
N1B C12B C13B C14B 177.2(5) . .
N1B C12B C13B C18B -4.7(7) . .
C18B C13B C14B C15B -0.9(8) . .
C12B C13B C14B C15B 177.2(5) . .
C13B C14B C15B C16B -0.7(9) . .
C14B C15B C16B C17B 2.2(7) . .
C14B C15B C16B C19B -179.3(5) . .
C15B C16B C17B C18B -2.1(7) . .
C19B C16B C17B C18B 179.4(4) . .
C16B C17B C18B C13B 0.5(6) . .
C14B C13B C18B C17B 1.0(7) . .
C12B C13B C18B C17B -177.1(4) . .
C15B C16B C19B N2B -170.3(4) . .
C17B C16B C19B N2B 8.2(6) . .
N2B C20B C21B C22B 168.3(3) . .
C26B C20B C21B C22B -69.1(4) . .
C25B C20B C21B C22B 53.8(4) . .
C20B C21B C22B C23B -56.4(5) . .
C21B C22B C23B C24B 56.2(5) . .
C22B C23B C24B C25B -55.9(4) . .
C23B C24B C25B C20B 55.1(4) . .
N2B C20B C25B C24B -168.8(3) . .
C26B C20B C25B C24B 69.0(4) . .
C21B C20B C25B C24B -53.0(4) . .
C3B C28B C29B C30B -2.1(5) 2 .
C27B C28B C29B C30B 175.3(3) . .
C28B C29B C30B C1B 0.4(6) . 2
C13A C12A N1A C6A 179.4(3) . .
C5A C6A N1A C12A 32.7(5) . .
C7A C6A N1A C12A -91.3(4) . .
C11A C6A N1A C12A 151.9(4) . .
C16A C19A N2A C20A -175.1(3) . .
C26A C20A N2A C19A -21.1(5) . .
C25A C20A N2A C19A 102.3(4) . .
C21A C20A N2A C19A -141.0(4) . .
C13B C12B N1B C6B -179.1(4) . .
C5B C6B N1B C12B -28.0(5) . .
C7B C6B N1B C12B -148.3(4) . .
C11B C6B N1B C12B 93.7(4) . .
C16B C19B N2B C20B 176.4(3) . .
C26B C20B N2B C19B 20.1(5) . .
C21B C20B N2B C19B 141.2(4) . .
C25B C20B N2B C19B -101.6(4) . .
C5C C1C C2C N1C -2.7(16) . .
C9C C1C C2C N1C -176.9(10) . .
N1C C3C C4C C5C -3.0(15) . .
C3C C4C C5C C1C 1.7(14) . .
C2C C1C C5C C4C 0.9(14) . .
C9C C1C C5C C4C 175.4(9) . .
N2C C6C C7C C8C 13.4(10) . .
C6C C7C C8C C9C 14.4(10) . .
C2C C1C C9C N2C -33.7(13) . .
C5C C1C C9C N2C 152.2(8) . .
C2C C1C C9C C8C 80.1(11) . .
C5C C1C C9C C8C -94.0(11) . .
C7C C8C C9C N2C -37.2(9) . .
C7C C8C C9C C1C -156.9(7) . .
C1C C2C N1C C3C 1.5(15) . .
C4C C3C N1C C2C 1.4(15) . .
C7C C6C N2C C10C -160.7(8) . .
C7C C6C N2C C9C -37.5(9) . .
C1C C9C N2C C10C -73.1(10) . .
C8C C9C N2C C10C 167.1(7) . .
C1C C9C N2C C6C 166.7(7) . .
C8C C9C N2C C6C 46.9(8) . .
C5D C1D C2D C3D 1.4(15) . .
C6D C1D C2D C3D -178.9(9) . .
C1D C2D C3D C4D -1.0(16) . .
C2D C3D C4D N1D 0.1(16) . .
C2D C1D C5D N1D -0.9(16) . .
C6D C1D C5D N1D 179.4(10) . .
C5D C1D C6D N2D 125.1(9) . .
C2D C1D C6D N2D -54.6(13) . .
C5D C1D C6D C7D -118.4(10) . .
C2D C1D C6D C7D 61.8(12) . .
N2D C6D C7D C8D -37.9(9) . .
C1D C6D C7D C8D -160.0(8) . .
C6D C7D C8D C9D 20.6(11) . .
C7D C8D C9D N2D 4.0(11) . .
C1D C5D N1D C4D -0.1(15) . .
C3D C4D N1D C5D 0.5(16) . .
C8D C9D N2D C10D -152.9(9) . .
C8D C9D N2D C6D -28.3(10) . .
C1D C6D N2D C10D -71.5(10) . .
C7D C6D N2D C10D 166.0(8) . .
C1D C6D N2D C9D 163.8(8) . .
C7D C6D N2D C9D 41.3(9) . .
