#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529082.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_1529082
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            'C63 H69 N7 O6'
_chemical_formula_weight         1020.25
_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
_audit_update_record
;
2014-07-07 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.453(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.875(4)
_cell_length_b                   5.7940(6)
_cell_length_c                   28.028(3)
_cell_measurement_reflns_used    9154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.18
_cell_measurement_theta_min      2.36
_cell_volume                     5602.0(11)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            39875
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         35.37
_diffrn_reflns_theta_min         1.18
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2176
_exptl_crystal_recrystallization_method 'Inmersion in NIM'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         11756
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1005P)²+4.0268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                9524
_reflns_number_total             11756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01838b2.cif
_cod_data_source_block           3_NIM
_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_cell_volume        5602.0(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1529082
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
C1 C 0.06504(3) 0.3142(2) 0.40282(4) 0.0265(2) Uani 1 1 d . . .
H1 H 0.0809 0.4429 0.4136 0.032 Uiso 1 1 calc R . .
C2 C 0.07992(3) 0.1369(2) 0.37661(4) 0.0237(2) Uani 1 1 d . . .
C3 C 0.05668(4) -0.0532(3) 0.36155(5) 0.0363(3) Uani 1 1 d . . .
H3 H 0.0667 -0.1747 0.3442 0.044 Uiso 1 1 calc R . .
C4 C 0.12029(3) 0.1422(2) 0.36661(4) 0.02216(19) Uani 1 1 d . . .
H4 H 0.1285 0.0335 0.3448 0.027 Uiso 1 1 calc R . .
C5 C 0.18534(3) 0.28353(18) 0.37961(3) 0.01614(16) Uani 1 1 d . . .
C6 C 0.20782(3) 0.17780(19) 0.42622(3) 0.01781(17) Uani 1 1 d . . .
H6A H 0.1995 0.2545 0.4545 0.021 Uiso 1 1 calc R . .
H6B H 0.2012 0.0120 0.4276 0.021 Uiso 1 1 calc R . .
C7 C 0.25174(3) 0.2027(2) 0.42909(3) 0.02051(18) Uani 1 1 d . . .
H7A H 0.2607 0.1097 0.4032 0.025 Uiso 1 1 calc R . .
H7B H 0.2645 0.1424 0.4605 0.025 Uiso 1 1 calc R . .
C8 C 0.26346(3) 0.4553(2) 0.42378(4) 0.0230(2) Uani 1 1 d . . .
H8A H 0.2570 0.5457 0.4515 0.028 Uiso 1 1 calc R . .
H8B H 0.2918 0.4650 0.4238 0.028 Uiso 1 1 calc R . .
C9 C 0.24223(3) 0.55720(19) 0.37683(4) 0.02058(18) Uani 1 1 d . . .
H9A H 0.2493 0.7220 0.3746 0.025 Uiso 1 1 calc R . .
H9B H 0.2505 0.4754 0.3490 0.025 Uiso 1 1 calc R . .
C10 C 0.19836(3) 0.53580(18) 0.37451(3) 0.01865(17) Uani 1 1 d . . .
H10A H 0.1855 0.5984 0.3433 0.022 Uiso 1 1 calc R . .
H10B H 0.1900 0.6296 0.4006 0.022 Uiso 1 1 calc R . .
C11 C 0.19164(3) 0.15061(18) 0.33644(3) 0.01762(17) Uani 1 1 d . . .
C12 C 0.19318(3) 0.04685(19) 0.29934(3) 0.01822(17) Uani 1 1 d . . .
C13 C 0.19094(3) -0.07345(18) 0.25410(3) 0.01640(16) Uani 1 1 d . . .
C14 C 0.21043(3) -0.28220(18) 0.24940(3) 0.01820(17) Uani 1 1 d . . .
H14 H 0.2273 -0.3432 0.2761 0.022 Uiso 1 1 calc R . .
C15 C 0.20504(3) -0.40020(19) 0.20556(3) 0.01938(17) Uani 1 1 d . . .
H15 H 0.2183 -0.5414 0.2026 0.023 Uiso 1 1 calc R . .
C16 C 0.18038(3) -0.3128(2) 0.16619(3) 0.01997(18) Uani 1 1 d . . .
H16 H 0.1764 -0.3960 0.1367 0.024 Uiso 1 1 calc R . .
C17 C 0.16138(3) -0.10181(19) 0.17008(3) 0.01779(17) Uani 1 1 d . . .
C18 C 0.16683(3) 0.01730(18) 0.21410(3) 0.01722(16) Uani 1 1 d . . .
H18 H 0.1541 0.1606 0.2168 0.021 Uiso 1 1 calc R . .
C19 C 0.13627(3) -0.0039(2) 0.12991(3) 0.02103(19) Uani 1 1 d . . .
C20 C 0.11536(3) 0.0864(2) 0.09700(3) 0.02040(18) Uani 1 1 d . . .
C21 C 0.09107(3) 0.21422(19) 0.05809(3) 0.01855(17) Uani 1 1 d . . .
C22 C 0.10844(3) 0.4566(2) 0.05469(5) 0.0257(2) Uani 1 1 d . . .
H22A H 0.0916 0.5476 0.0301 0.031 Uiso 1 1 calc R . .
H22B H 0.1093 0.5362 0.0861 0.031 Uiso 1 1 calc R . .
C23 C 0.14937(3) 0.4454(2) 0.04133(5) 0.0281(2) Uani 1 1 d . . .
H23A H 0.1668 0.3663 0.0674 0.034 Uiso 1 1 calc R . .
H23B H 0.1593 0.6041 0.0383 0.034 Uiso 1 1 calc R . .
C24 C 0.14982(4) 0.3162(3) -0.00621(4) 0.0323(3) Uani 1 1 d . . .
H24A H 0.1356 0.4074 -0.0330 0.039 Uiso 1 1 calc R . .
H24B H 0.1769 0.2988 -0.0123 0.039 Uiso 1 1 calc R . .
C25 C 0.13123(3) 0.0785(2) -0.00501(4) 0.0285(2) Uani 1 1 d . . .
H25A H 0.1478 -0.0204 0.0183 0.034 Uiso 1 1 calc R . .
H25B H 0.1297 0.0063 -0.0373 0.034 Uiso 1 1 calc R . .
C26 C 0.09057(3) 0.0908(2) 0.00923(4) 0.0230(2) Uani 1 1 d . . .
H26A H 0.0803 -0.0674 0.0114 0.028 Uiso 1 1 calc R . .
H26B H 0.0731 0.1749 -0.0160 0.028 Uiso 1 1 calc R . .
C27 C 0.03654(3) 0.0985(2) 0.09349(4) 0.0284(2) Uani 1 1 d . . .
H27 H 0.0526 -0.0225 0.1080 0.034 Uiso 1 1 calc R . .
C28 C -0.00382(3) 0.1138(2) 0.10294(4) 0.0280(2) Uani 1 1 d . . .
C29 C -0.02735(3) 0.3024(2) 0.08691(5) 0.0280(2) Uani 1 1 d . . .
H29 H -0.0175 0.4223 0.0690 0.034 Uiso 1 1 calc R . .
C30 C -0.01877(4) -0.0648(3) 0.12810(6) 0.0393(3) Uani 1 1 d . . .
H30 H -0.0031 -0.1949 0.1382 0.047 Uiso 1 1 calc R . .
N1 N 0.14423(2) 0.29069(17) 0.38679(3) 0.02023(17) Uani 1 1 d . . .
N2 N 0.05062(3) 0.2424(2) 0.06650(3) 0.02388(18) Uani 1 1 d . . .
N1N N 0.08607(5) 0.7035(4) 0.22996(7) 0.0562(4) Uani 1 1 d . . .
O1N O 0.08611(19) 0.9060(12) 0.2481(2) 0.0727(16) Uani 0.50 1 d P A 1
O2N O 0.06621(11) 0.6504(10) 0.19115(12) 0.0787(12) Uani 0.50 1 d P A 1
C1N C 0.10750(12) 0.5297(8) 0.2577(2) 0.0443(9) Uani 0.50 1 d P A 1
H1N1 H 0.1008 0.3784 0.2432 0.066 Uiso 0.50 1 calc PR A 1
H1N2 H 0.1012 0.5322 0.2907 0.066 Uiso 0.50 1 calc PR A 1
H1N3 H 0.1353 0.5581 0.2585 0.066 Uiso 0.50 1 calc PR A 1
O2N' O 0.0771(2) 0.8874(14) 0.2225(3) 0.098(3) Uani 0.50 1 d P A 2
O1N' O 0.1102(2) 0.6297(15) 0.2678(2) 0.124(3) Uani 0.50 1 d P A 2
C1N' C 0.08028(17) 0.5156(13) 0.1941(2) 0.0740(14) Uani 0.50 1 d P A 2
H1N4 H 0.0780 0.3683 0.2106 0.111 Uiso 0.50 1 calc PR A 2
H1N5 H 0.1025 0.5096 0.1763 0.111 Uiso 0.50 1 calc PR A 2
H1N6 H 0.0565 0.5443 0.1715 0.111 Uiso 0.50 1 calc PR A 2
N1M N 0.0000 0.4442(4) 0.2500 0.0454(4) Uani 1 2 d SDU . .
C1M C 0.0019(3) 0.2034(9) 0.2381(2) 0.0840(18) Uani 0.50 1 d PDU B -1
H1MA H 0.0252 0.1744 0.2233 0.126 Uiso 0.50 1 calc PR B -1
H1MB H -0.0211 0.1610 0.2153 0.126 Uiso 0.50 1 calc PR B -1
H1MC H 0.0028 0.1107 0.2675 0.126 Uiso 0.50 1 calc PR B -1
O1M O 0.02092(16) 0.5780(12) 0.2734(2) 0.097(2) Uani 0.50 1 d PDU B -1
O1M' O 0.0239(2) 0.4945(11) 0.28457(19) 0.0890(19) Uani 0.50 1 d PDU B 2
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_1
_geom_angle_site_symmetry_3
C29 C1 C2 120.38(11) 2 .
C3 C2 C1 119.50(10) . .
C3 C2 C4 119.12(11) . .
C1 C2 C4 121.32(10) . .
C2 C3 C30 120.06(12) . 2
N1 C4 C2 120.78(10) . .
N1 C5 C11 112.96(7) . .
N1 C5 C10 106.90(8) . .
C11 C5 C10 109.66(8) . .
N1 C5 C6 106.11(7) . .
C11 C5 C6 111.54(8) . .
C10 C5 C6 109.50(8) . .
C7 C6 C5 112.73(7) . .
C6 C7 C8 111.37(9) . .
C9 C8 C7 110.48(8) . .
C10 C9 C8 111.12(8) . .
C9 C10 C5 112.31(8) . .
C12 C11 C5 173.77(10) . .
C11 C12 C13 174.33(10) . .
C18 C13 C14 119.36(8) . .
C18 C13 C12 118.16(9) . .
C14 C13 C12 122.41(8) . .
C15 C14 C13 120.05(9) . .
C16 C15 C14 120.54(10) . .
C15 C16 C17 119.99(9) . .
C18 C17 C16 119.54(8) . .
C18 C17 C19 118.91(10) . .
C16 C17 C19 121.55(9) . .
C13 C18 C17 120.48(9) . .
C20 C19 C17 177.50(13) . .
C19 C20 C21 175.57(12) . .
N2 C21 C20 113.33(8) . .
N2 C21 C22 107.69(9) . .
C20 C21 C22 108.36(9) . .
N2 C21 C26 107.90(8) . .
C20 C21 C26 110.69(9) . .
C22 C21 C26 108.75(9) . .
C23 C22 C21 111.53(9) . .
C22 C23 C24 111.29(10) . .
C25 C24 C23 111.34(9) . .
C24 C25 C26 112.14(10) . .
C25 C26 C21 111.29(8) . .
N2 C27 C28 122.03(11) . .
C30 C28 C29 119.73(10) . .
C30 C28 C27 118.96(11) . .
C29 C28 C27 121.30(11) . .
C1 C29 C28 120.00(11) 2 .
C28 C30 C3 120.29(12) . 2
C4 N1 C5 120.48(9) . .
C27 N2 C21 119.01(10) . .
O2N' N1N O2N 88.2(5) . .
O2N' N1N O1N 35.5(5) . .
O2N N1N O1N 123.0(4) . .
O2N' N1N O1N' 125.7(6) . .
O2N N1N O1N' 146.1(5) . .
O1N N1N O1N' 90.9(5) . .
O2N' N1N C1N 152.6(5) . .
O2N N1N C1N 119.1(4) . .
O1N N1N C1N 117.7(4) . .
O1N' N1N C1N 27.0(4) . .
O2N' N1N C1N' 124.6(5) . .
O2N N1N C1N' 38.4(3) . .
O1N N1N C1N' 160.0(5) . .
O1N' N1N C1N' 108.3(5) . .
C1N N1N C1N' 81.8(4) . .
O1M N1M O1M 98.9(8) . 2
O1M N1M O1M' 27.7(5) . .
O1M N1M O1M' 125.0(5) 2 .
O1M N1M O1M' 125.0(5) . 2
O1M N1M O1M' 27.7(5) 2 2
O1M' N1M O1M' 152.3(7) . 2
O1M N1M C1M 123.2(5) . 2
O1M N1M C1M 135.5(5) 2 2
O1M' N1M C1M 95.5(5) . 2
O1M' N1M C1M 111.6(5) 2 2
O1M N1M C1M 135.5(5) . .
O1M N1M C1M 123.2(5) 2 .
O1M' N1M C1M 111.6(5) . .
O1M' N1M C1M 95.5(5) 2 .
C1M N1M C1M 28.2(5) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C29 1.3881(15) 2
C1 C2 1.4055(17) .
C2 C3 1.3956(18) .
C2 C4 1.4758(14) .
C3 C30 1.3963(17) 2
C4 N1 1.2720(14) .
C5 N1 1.4774(12) .
C5 C11 1.4779(13) .
C5 C10 1.5434(15) .
C5 C6 1.5474(13) .
C6 C7 1.5287(13) .
C7 C8 1.5326(17) .
C8 C9 1.5302(15) .
C9 C10 1.5268(14) .
C11 C12 1.2090(13) .
C12 C13 1.4390(13) .
C13 C18 1.4013(13) .
C13 C14 1.4032(14) .
C14 C15 1.3947(13) .
C15 C16 1.3909(14) .
C16 C17 1.4023(15) .
C17 C18 1.4018(13) .
C17 C19 1.4375(13) .
C19 C20 1.2076(14) .
C20 C21 1.4782(14) .
C21 N2 1.4731(13) .
C21 C22 1.5378(16) .
C21 C26 1.5426(14) .
C22 C23 1.5294(16) .
C23 C24 1.5306(19) .
C24 C25 1.525(2) .
C25 C26 1.5303(16) .
C27 N2 1.2719(16) .
C27 C28 1.4727(15) .
C28 C30 1.3958(19) .
C28 C29 1.4006(18) .
C29 C1 1.3880(15) 2
C30 C3 1.3963(17) 2
N1N O2N' 1.122(8) .
N1N O2N 1.240(4) .
N1N O1N 1.278(7) .
N1N O1N' 1.323(7) .
N1N C1N 1.417(5) .
N1N C1N' 1.475(6) .
N1M O1M 1.192(4) .
N1M O1M 1.192(4) 2
N1M O1M' 1.217(4) .
N1M O1M' 1.217(4) 2
N1M C1M 1.439(5) 2
N1M C1M 1.439(5) .
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
C29 C1 C2 C3 -0.92(19) 2 .
C29 C1 C2 C4 -178.03(11) 2 .
C1 C2 C3 C30 0.9(2) . 2
C4 C2 C3 C30 178.10(14) . 2
C3 C2 C4 N1 -167.67(13) . .
C1 C2 C4 N1 9.45(17) . .
N1 C5 C6 C7 -168.34(8) . .
C11 C5 C6 C7 68.26(11) . .
C10 C5 C6 C7 -53.30(10) . .
C5 C6 C7 C8 55.08(11) . .
C6 C7 C8 C9 -55.78(11) . .
C7 C8 C9 C10 56.74(11) . .
C8 C9 C10 C5 -56.99(11) . .
N1 C5 C10 C9 168.70(7) . .
C11 C5 C10 C9 -68.52(10) . .
C6 C5 C10 C9 54.17(10) . .
N1 C5 C11 C12 25.9(10) . .
C10 C5 C11 C12 -93.3(10) . .
C6 C5 C11 C12 145.3(10) . .
C5 C11 C12 C13 -10(2) . .
C11 C12 C13 C18 41.4(11) . .
C11 C12 C13 C14 -135.5(11) . .
C18 C13 C14 C15 -1.50(14) . .
C12 C13 C14 C15 175.33(9) . .
C13 C14 C15 C16 -0.03(15) . .
C14 C15 C16 C17 1.42(15) . .
C15 C16 C17 C18 -1.26(15) . .
C15 C16 C17 C19 178.79(9) . .
C14 C13 C18 C17 1.65(14) . .
C12 C13 C18 C17 -175.32(9) . .
C16 C17 C18 C13 -0.28(14) . .
C19 C17 C18 C13 179.68(9) . .
C18 C17 C19 C20 20(2) . .
C16 C17 C19 C20 -160(2) . .
C17 C19 C20 C21 18(3) . .
C19 C20 C21 N2 -103.0(13) . .
C19 C20 C21 C22 16.4(14) . .
C19 C20 C21 C26 135.6(13) . .
N2 C21 C22 C23 -174.77(9) . .
C20 C21 C22 C23 62.29(12) . .
C26 C21 C22 C23 -58.09(12) . .
C21 C22 C23 C24 57.04(13) . .
C22 C23 C24 C25 -53.63(13) . .
C23 C24 C25 C26 53.30(12) . .
C24 C25 C26 C21 -55.78(12) . .
N2 C21 C26 C25 173.67(10) . .
C20 C21 C26 C25 -61.81(12) . .
C22 C21 C26 C25 57.13(12) . .
N2 C27 C28 C30 172.41(14) . .
N2 C27 C28 C29 -7.2(2) . .
C30 C28 C29 C1 1.7(2) . 2
C27 C28 C29 C1 -178.72(12) . 2
C29 C28 C30 C3 -1.7(2) . 2
C27 C28 C30 C3 178.72(14) . 2
C2 C4 N1 C5 175.16(9) . .
C11 C5 N1 C4 19.62(13) . .
C10 C5 N1 C4 140.32(10) . .
C6 C5 N1 C4 -102.89(11) . .
C28 C27 N2 C21 -179.05(11) . .
C20 C21 N2 C27 -24.63(15) . .
C22 C21 N2 C27 -144.47(11) . .
C26 C21 N2 C27 98.30(12) . .
