#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529080.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_1529080
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            'C68 H71 N4 O4.5'
_chemical_formula_weight         1016.29
_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                 98.517(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.814(2)
_cell_length_b                   5.8498(4)
_cell_length_c                   27.956(2)
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.24
_cell_measurement_theta_min      2.95
_cell_volume                     5630.6(6)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            68338
_diffrn_reflns_theta_full        39.63
_diffrn_reflns_theta_max         39.63
_diffrn_reflns_theta_min         2.37
_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    0.075
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9889
_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    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2172
_exptl_crystal_recrystallization_method 'Inmersion in Diethyl Squarate'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         16500
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.462
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0955P)²+3.6804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                13238
_reflns_number_total             16500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01838b2.cif
_cod_data_source_block           3_DietSquarate
_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        5630.7(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C68 H71 N4 O4.50'
_cod_database_code               1529080
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 -0.02781(3) 0.8096(2) 0.08677(5) 0.0240(2) Uani 1 1 d . . .
H1 H -0.0180 0.9290 0.0690 0.029 Uiso 1 1 calc R . .
C2 C -0.00425(3) 0.6219(2) 0.10221(5) 0.0212(2) Uani 1 1 d . . .
C3 C -0.01897(4) 0.4469(3) 0.12810(6) 0.0323(3) Uani 1 1 d . . .
H3 H -0.0032 0.3187 0.1385 0.039 Uiso 1 1 calc R . .
C4 C 0.03603(3) 0.6049(2) 0.09238(5) 0.0215(2) Uani 1 1 d . . .
H4 H 0.0520 0.4849 0.1071 0.026 Uiso 1 1 calc R . .
C5 C 0.09080(3) 0.71384(18) 0.05684(4) 0.01454(16) Uani 1 1 d . . .
C6 C 0.09043(3) 0.5891(2) 0.00824(4) 0.01932(19) Uani 1 1 d . . .
H6A H 0.0797 0.4334 0.0106 0.023 Uiso 1 1 calc R . .
H6B H 0.0733 0.6724 -0.0174 0.023 Uiso 1 1 calc R . .
C7 C 0.13122(4) 0.5727(3) -0.00541(4) 0.0242(2) Uani 1 1 d . . .
H7A H 0.1298 0.4989 -0.0375 0.029 Uiso 1 1 calc R . .
H7B H 0.1475 0.4753 0.0185 0.029 Uiso 1 1 calc R . .
C8 C 0.15028(4) 0.8081(3) -0.00702(5) 0.0276(3) Uani 1 1 d . . .
H8A H 0.1775 0.7889 -0.0127 0.033 Uiso 1 1 calc R . .
H8B H 0.1363 0.8974 -0.0343 0.033 Uiso 1 1 calc R . .
C9 C 0.14964(4) 0.9394(2) 0.04011(5) 0.0239(2) Uani 1 1 d . . .
H9A H 0.1669 0.8623 0.0666 0.029 Uiso 1 1 calc R . .
H9B H 0.1597 1.0959 0.0367 0.029 Uiso 1 1 calc R . .
C10 C 0.10857(3) 0.9531(2) 0.05303(5) 0.0213(2) Uani 1 1 d . . .
H10A H 0.0919 1.0425 0.0280 0.026 Uiso 1 1 calc RD . .
H10B H 0.1093 1.0338 0.0843 0.026 Uiso 1 1 calc R . .
C11 C 0.11472(3) 0.5880(2) 0.09628(4) 0.01565(16) Uani 1 1 d . . .
C12 C 0.13518(3) 0.4967(2) 0.12955(4) 0.01629(17) Uani 1 1 d . . .
C13 C 0.15996(3) 0.39951(19) 0.16995(3) 0.01428(16) Uani 1 1 d . . .
C14 C 0.17917(3) 0.1907(2) 0.16594(4) 0.01618(17) Uani 1 1 d . . .
H14 H 0.1753 0.1085 0.1363 0.019 Uiso 1 1 calc R . .
C15 C 0.20396(3) 0.10448(19) 0.20547(4) 0.01668(17) Uani 1 1 d . . .
H15 H 0.2172 -0.0356 0.2025 0.020 Uiso 1 1 calc R . .
C16 C 0.20954(3) 0.22124(19) 0.24933(4) 0.01552(16) Uani 1 1 d . . .
H16 H 0.2267 0.1614 0.2760 0.019 Uiso 1 1 calc R . .
C17 C 0.18986(3) 0.42768(18) 0.25410(3) 0.01383(15) Uani 1 1 d . . .
C18 C 0.16532(3) 0.51604(19) 0.21420(3) 0.01478(16) Uani 1 1 d . . .
H18 H 0.1522 0.6565 0.2172 0.018 Uiso 1 1 calc R . .
C19 C 0.19274(3) 0.54779(19) 0.29925(4) 0.01528(16) Uani 1 1 d . . .
C20 C 0.19190(3) 0.65384(19) 0.33622(3) 0.01479(16) Uani 1 1 d . . .
C21 C 0.18591(3) 0.78661(18) 0.37941(3) 0.01341(15) Uani 1 1 d . . .
C22 C 0.19917(3) 1.03564(19) 0.37418(4) 0.01650(17) Uani 1 1 d . . .
H22A H 0.1863 1.0979 0.3430 0.020 Uiso 1 1 calc R . .
H22B H 0.1910 1.1291 0.4004 0.020 Uiso 1 1 calc R . .
C23 C 0.24320(3) 1.0549(2) 0.37631(4) 0.01865(18) Uani 1 1 d . . .
H23A H 0.2504 1.2178 0.3741 0.022 Uiso 1 1 calc R . .
H23B H 0.2512 0.9737 0.3483 0.022 Uiso 1 1 calc R . .
C24 C 0.26458(3) 0.9531(2) 0.42323(4) 0.0213(2) Uani 1 1 d . . .
H24A H 0.2585 1.0433 0.4511 0.026 Uiso 1 1 calc R . .
H24B H 0.2929 0.9608 0.4230 0.026 Uiso 1 1 calc R . .
C25 C 0.25242(3) 0.7041(2) 0.42865(4) 0.01862(18) Uani 1 1 d . . .
H25A H 0.2611 0.6112 0.4027 0.022 Uiso 1 1 calc R . .
H25B H 0.2653 0.6439 0.4601 0.022 Uiso 1 1 calc R . .
C26 C 0.20846(3) 0.6819(2) 0.42605(4) 0.01576(16) Uani 1 1 d . . .
H26A H 0.2003 0.7590 0.4545 0.019 Uiso 1 1 calc R . .
H26B H 0.2016 0.5181 0.4277 0.019 Uiso 1 1 calc R . .
C27 C 0.12048(3) 0.6510(2) 0.36633(4) 0.01906(19) Uani 1 1 d . . .
H27 H 0.1284 0.5439 0.3442 0.023 Uiso 1 1 calc R . .
C28 C 0.08018(3) 0.6466(2) 0.37641(4) 0.01970(19) Uani 1 1 d . . .
C29 C 0.06531(3) 0.8218(2) 0.40263(5) 0.0231(2) Uani 1 1 d . . .
H29 H 0.0811 0.9497 0.4132 0.028 Uiso 1 1 calc R . .
C30 C 0.05678(4) 0.4590(3) 0.36125(6) 0.0317(3) Uani 1 1 d . . .
H30 H 0.0666 0.3392 0.3436 0.038 Uiso 1 1 calc R . .
N1 N 0.05022(3) 0.74458(19) 0.06504(4) 0.01808(16) Uani 1 1 d D . .
N2 N 0.14483(3) 0.79547(18) 0.38667(3) 0.01651(15) Uani 1 1 d . . .
O1S O 0.05606(17) 0.5307(8) 0.2379(2) 0.0760(15) Uani 0.50 1 d PDU A -1
C1S C 0.02788(18) 0.6550(8) 0.2358(2) 0.0582(12) Uani 0.50 1 d PDU A -1
C2S C -0.01399(17) 0.6413(8) 0.2485(2) 0.0588(12) Uani 0.50 1 d PDU A -1
O2S O -0.03461(18) 0.5008(9) 0.2644(2) 0.0830(17) Uani 0.50 1 d PDU A -1
C3S C -0.02051(12) 0.8735(6) 0.22802(14) 0.0431(7) Uani 0.50 1 d PDU A -1
O3S O -0.04923(9) 1.0212(6) 0.22110(11) 0.0462(6) Uani 0.50 1 d PDU A -1
C4S C 0.01718(12) 0.8852(6) 0.21673(14) 0.0410(7) Uani 0.50 1 d PDU A -1
O4S O 0.03470(8) 1.0465(5) 0.19619(11) 0.0408(6) Uani 0.50 1 d PDU A -1
C5S C -0.08347(16) 0.9698(11) 0.24387(17) 0.0540(11) Uani 0.50 1 d PDU A -1
H5S1 H -0.0895 0.8050 0.2396 0.065 Uiso 0.50 1 calc PR A -1
H5S2 H -0.1059 1.0562 0.2268 0.065 Uiso 0.50 1 calc PR A -1
C6S C -0.0791(3) 1.027(2) 0.2980(3) 0.051(2) Uani 0.50 1 d PDU A -1
H6S1 H -0.0586 0.9320 0.3158 0.077 Uiso 0.50 1 calc PR A -1
H6S2 H -0.1037 0.9969 0.3100 0.077 Uiso 0.50 1 calc PR A -1
H6S3 H -0.0723 1.1888 0.3029 0.077 Uiso 0.50 1 calc PR A -1
C7S C 0.0744(3) 1.004(2) 0.1977(3) 0.0453(16) Uani 0.50 1 d PDU A -1
H7S1 H 0.0843 1.1023 0.1733 0.054 Uiso 0.50 1 calc PR A -1
H7S2 H 0.0779 0.8431 0.1883 0.054 Uiso 0.50 1 calc PR A -1
C8S C 0.09903(12) 1.0467(8) 0.24691(16) 0.0394(7) Uani 0.50 1 d PDU A -1
H8S1 H 0.0937 1.2002 0.2583 0.059 Uiso 0.50 1 calc PR A -1
H8S2 H 0.1266 1.0343 0.2438 0.059 Uiso 0.50 1 calc PR A -1
H8S3 H 0.0926 0.9329 0.2702 0.059 Uiso 0.50 1 calc PR A -1
O1W O 0.0144 1.1826 0.0232 0.097 Uiso 0.25 1 d PD . .
H1W H 0.028(4) 1.061(15) 0.028(3) 0.146 Uiso 0.25 1 d PD . .
H2W H 0.0118(11) 1.23(2) 0.0515(12) 0.146 Uiso 0.25 1 d PD . .
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
C29 C1 C2 120.18(12) 2
C3 C2 C1 119.49(11) .
C3 C2 C4 118.76(11) .
C1 C2 C4 121.75(11) .
C30 C3 C2 120.32(12) 2
N1 C4 C2 122.42(11) .
N1 C5 C11 113.09(8) .
N1 C5 C10 107.69(9) .
C11 C5 C10 108.46(9) .
N1 C5 C6 108.16(8) .
C11 C5 C6 110.64(9) .
C10 C5 C6 108.67(9) .
C7 C6 C5 111.33(9) .
C6 C7 C8 111.93(11) .
C9 C8 C7 111.39(10) .
C10 C9 C8 111.33(11) .
C9 C10 C5 111.63(9) .
C12 C11 C5 176.28(12) .
C11 C12 C13 177.17(13) .
C18 C13 C14 119.40(9) .
C18 C13 C12 119.25(10) .
C14 C13 C12 121.35(9) .
C15 C14 C13 119.87(9) .
C16 C15 C14 120.72(10) .
C15 C16 C17 119.95(9) .
C18 C17 C16 119.38(9) .
C18 C17 C19 118.37(9) .
C16 C17 C19 122.20(9) .
C17 C18 C13 120.66(10) .
C20 C19 C17 174.46(11) .
C19 C20 C21 173.23(11) .
N2 C21 C20 112.87(8) .
N2 C21 C22 106.86(8) .
C20 C21 C22 109.82(8) .
N2 C21 C26 106.23(8) .
C20 C21 C26 111.46(9) .
C22 C21 C26 109.42(8) .
C23 C22 C21 112.25(9) .
C22 C23 C24 111.23(9) .
C23 C24 C25 110.42(9) .
C26 C25 C24 111.49(10) .
C25 C26 C21 112.74(8) .
N2 C27 C28 121.19(10) .
C30 C28 C29 119.29(11) .
C30 C28 C27 119.08(11) .
C29 C28 C27 121.57(11) .
C1 C29 C28 120.52(11) 2
C3 C30 C28 120.19(12) 2
C4 N1 C5 118.85(10) .
C27 N2 C21 120.75(9) .
O1S C1S C4S 136.2(6) .
O1S C1S C2S 137.5(5) .
C4S C1S C2S 86.2(4) .
O2S C2S C3S 134.1(6) .
O2S C2S C1S 137.9(6) .
C3S C2S C1S 87.7(4) .
O3S C3S C4S 130.9(3) .
O3S C3S C2S 137.0(4) .
C4S C3S C2S 92.1(4) .
C3S O3S C5S 116.9(4) .
O4S C4S C3S 130.7(3) .
O4S C4S C1S 135.3(4) .
C3S C4S C1S 93.9(4) .
C4S O4S C7S 112.6(6) .
O3S C5S C6S 114.6(5) .
O4S C7S C8S 114.7(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C29 1.3826(16) 2
C1 C2 1.4004(18) .
C2 C3 1.3944(19) .
C2 C4 1.4716(15) .
C3 C30 1.3937(18) 2
C4 N1 1.2680(16) .
C5 N1 1.4753(13) .
C5 C11 1.4763(14) .
C5 C10 1.5402(16) .
C5 C6 1.5406(15) .
C6 C7 1.5270(17) .
C7 C8 1.532(2) .
C8 C9 1.528(2) .
C9 C10 1.5278(17) .
C11 C12 1.2087(14) .
C12 C13 1.4334(14) .
C13 C18 1.4006(14) .
C13 C14 1.4050(15) .
C14 C15 1.3923(15) .
C15 C16 1.3916(15) .
C16 C17 1.4046(15) .
C17 C18 1.3998(14) .
C17 C19 1.4352(14) .
C19 C20 1.2095(14) .
C20 C21 1.4760(14) .
C21 N2 1.4749(13) .
C21 C22 1.5417(15) .
C21 C26 1.5456(14) .
C22 C23 1.5291(15) .
C23 C24 1.5298(17) .
C24 C25 1.5303(18) .
C25 C26 1.5269(15) .
C27 N2 1.2700(15) .
C27 C28 1.4716(15) .
C28 C30 1.3948(18) .
C28 C29 1.4027(18) .
C29 C1 1.3827(16) 2
C30 C3 1.3937(18) 2
O1S C1S 1.215(5) .
C1S C4S 1.476(5) .
C1S C2S 1.552(10) .
C2S O2S 1.218(5) .
C2S C3S 1.478(5) .
C3S O3S 1.314(5) .
C3S C4S 1.396(5) .
O3S C5S 1.463(5) .
C4S O4S 1.302(5) .
O4S C7S 1.399(9) .
C5S C6S 1.536(10) .
C7S C8S 1.530(8) .
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 0.3(2) 2 .
C29 C1 C2 C4 -178.89(13) 2 .
C1 C2 C3 C30 -0.3(3) . 2
C4 C2 C3 C30 178.95(16) . 2
C3 C2 C4 N1 172.69(15) . .
C1 C2 C4 N1 -8.1(2) . .
N1 C5 C6 C7 174.10(10) . .
C11 C5 C6 C7 -61.52(13) . .
C10 C5 C6 C7 57.46(12) . .
C5 C6 C7 C8 -56.04(13) . .
C6 C7 C8 C9 53.30(14) . .
C7 C8 C9 C10 -53.41(14) . .
C8 C9 C10 C5 56.85(14) . .
N1 C5 C10 C9 -175.04(10) . .
C11 C5 C10 C9 62.24(13) . .
C6 C5 C10 C9 -58.10(13) . .
N1 C5 C11 C12 -101.2(17) . .
C10 C5 C11 C12 18.1(17) . .
C6 C5 C11 C12 137.3(17) . .
C5 C11 C12 C13 7(4) . .
C11 C12 C13 C18 30(2) . .
C11 C12 C13 C14 -149(2) . .
C18 C13 C14 C15 -1.50(16) . .
C12 C13 C14 C15 178.04(10) . .
C13 C14 C15 C16 0.97(17) . .
C14 C15 C16 C17 0.40(17) . .
C15 C16 C17 C18 -1.22(16) . .
C15 C16 C17 C19 176.17(10) . .
C16 C17 C18 C13 0.68(16) . .
C19 C17 C18 C13 -176.80(10) . .
C14 C13 C18 C17 0.67(16) . .
C12 C13 C18 C17 -178.87(10) . .
C18 C17 C19 C20 33.9(12) . .
C16 C17 C19 C20 -143.5(12) . .
C17 C19 C20 C21 5(2) . .
C19 C20 C21 N2 17.9(10) . .
C19 C20 C21 C22 -101.2(10) . .
C19 C20 C21 C26 137.4(9) . .
N2 C21 C22 C23 168.82(8) . .
C20 C21 C22 C23 -68.44(11) . .
C26 C21 C22 C23 54.21(11) . .
C21 C22 C23 C24 -56.84(12) . .
C22 C23 C24 C25 56.42(13) . .
C23 C24 C25 C26 -55.63(12) . .
C24 C25 C26 C21 55.27(12) . .
N2 C21 C26 C25 -168.56(9) . .
C20 C21 C26 C25 68.12(12) . .
C22 C21 C26 C25 -53.54(11) . .
N2 C27 C28 C30 -167.15(14) . .
N2 C27 C28 C29 10.12(19) . .
C30 C28 C29 C1 -0.3(2) . 2
C27 C28 C29 C1 -177.54(13) . 2
C29 C28 C30 C3 0.3(2) . 2
C27 C28 C30 C3 177.64(15) . 2
C2 C4 N1 C5 -179.51(11) . .
C11 C5 N1 C4 -24.40(15) . .
C10 C5 N1 C4 -144.23(12) . .
C6 C5 N1 C4 98.50(13) . .
C28 C27 N2 C21 175.00(10) . .
C20 C21 N2 C27 18.90(15) . .
C22 C21 N2 C27 139.72(11) . .
C26 C21 N2 C27 -103.53(12) . .
O1S C1S C2S O2S -1.5(14) . .
C4S C1S C2S O2S 174.9(9) . .
O1S C1S C2S C3S -176.4(9) . .
C4S C1S C2S C3S 0.0(4) . .
O2S C2S C3S O3S 3.9(12) . .
C1S C2S C3S O3S 179.1(5) . .
O2S C2S C3S C4S -175.2(8) . .
C1S C2S C3S C4S 0.0(4) . .
C4S C3S O3S C5S -171.1(4) . .
C2S C3S O3S C5S 10.1(7) . .
O3S C3S C4S O4S 0.2(7) . .
C2S C3S C4S O4S 179.5(5) . .
O3S C3S C4S C1S -179.2(5) . .
C2S C3S C4S C1S 0.0(4) . .
O1S C1S C4S O4S -2.9(12) . .
C2S C1S C4S O4S -179.4(5) . .
O1S C1S C4S C3S 176.5(8) . .
C2S C1S C4S C3S 0.0(4) . .
C3S C4S O4S C7S 171.4(6) . .
C1S C4S O4S C7S -9.4(8) . .
C3S O3S C5S C6S 79.2(8) . .
C4S O4S C7S C8S -76.0(10) . .
