#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529079.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_1529079
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            'C66 H67 N4 O2'
_chemical_formula_weight         948.24
_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                 98.310(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.890(3)
_cell_length_b                   5.8074(4)
_cell_length_c                   28.103(2)
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      2.59
_cell_volume                     5634.4(7)
_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 0.985
_diffrn_measured_fraction_theta_max 0.915
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24070
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         35.38
_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    0.067
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.9834
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2028
_exptl_crystal_recrystallization_method 'Inmersion in Diethyl Phthalate'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         24070
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0717
_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)+(0.1362P)²+3.2556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2318
_reflns_number_gt                19998
_reflns_number_total             24070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01838b2.cif
_cod_data_source_block           3_DietPhtha
_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/c
_cod_database_code               1529079
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
N1 N 0.144268(19) 0.29202(14) 0.38789(2) 0.02025(14) Uani 1 1 d . . .
N2 N 0.05101(2) 0.24605(16) 0.06611(3) 0.02354(15) Uani 1 1 d . . .
C1 C 0.12050(2) 0.14107(18) 0.36871(3) 0.02393(17) Uani 1 1 d . . .
H1 H 0.1288 0.0306 0.3474 0.029 Uiso 1 1 calc R . .
C2 C 0.18521(2) 0.28500(14) 0.38019(2) 0.01596(13) Uani 1 1 d . . .
C3 C 0.19812(2) 0.53573(15) 0.37478(3) 0.01886(14) Uani 1 1 d . . .
H3A H 0.1851 0.5978 0.3438 0.023 Uiso 1 1 calc R . .
H3B H 0.1899 0.6296 0.4009 0.023 Uiso 1 1 calc R . .
C4 C 0.24195(2) 0.55728(16) 0.37651(3) 0.02059(15) Uani 1 1 d . . .
H4A H 0.2500 0.4758 0.3486 0.025 Uiso 1 1 calc R . .
H4B H 0.2489 0.7217 0.3742 0.025 Uiso 1 1 calc R . .
C5 C 0.26347(2) 0.45582(18) 0.42296(3) 0.02326(16) Uani 1 1 d . . .
H5A H 0.2574 0.5463 0.4508 0.028 Uiso 1 1 calc R . .
H5B H 0.2917 0.4651 0.4225 0.028 Uiso 1 1 calc R . .
C6 C 0.25175(2) 0.20460(17) 0.42848(3) 0.02092(15) Uani 1 1 d . . .
H6A H 0.2605 0.1116 0.4025 0.025 Uiso 1 1 calc R . .
H6B H 0.2648 0.1445 0.4596 0.025 Uiso 1 1 calc R . .
C7 C 0.20801(2) 0.17946(15) 0.42628(3) 0.01777(14) Uani 1 1 d . . .
H7A H 0.1999 0.2556 0.4547 0.021 Uiso 1 1 calc R . .
H7B H 0.2015 0.0140 0.4277 0.021 Uiso 1 1 calc R . .
C8 C 0.19119(2) 0.15218(15) 0.33697(3) 0.01751(14) Uani 1 1 d . . .
C9 C 0.19247(2) 0.04935(15) 0.29990(3) 0.01819(14) Uani 1 1 d . . .
C10 C 0.19020(2) -0.06955(14) 0.25468(2) 0.01613(13) Uani 1 1 d . . .
C11 C 0.20970(2) -0.27709(15) 0.24988(3) 0.01820(14) Uani 1 1 d . . .
H11 H 0.2264 -0.3389 0.2765 0.022 Uiso 1 1 calc R . .
C12 C 0.20462(2) -0.39273(16) 0.20601(3) 0.01943(14) Uani 1 1 d . . .
H12 H 0.2179 -0.5333 0.2029 0.023 Uiso 1 1 calc R . .
C13 C 0.18017(2) -0.30404(16) 0.16673(3) 0.01954(15) Uani 1 1 d . . .
H13 H 0.1764 -0.3859 0.1372 0.023 Uiso 1 1 calc R . .
C14 C 0.16111(2) -0.09446(15) 0.17079(2) 0.01690(14) Uani 1 1 d . . .
C15 C 0.16627(2) 0.02207(15) 0.21482(3) 0.01719(13) Uani 1 1 d . . .
H15 H 0.1534 0.1646 0.2177 0.021 Uiso 1 1 calc R . .
C16 C 0.13629(2) 0.00295(17) 0.13072(3) 0.01961(15) Uani 1 1 d . . .
C17 C 0.11557(2) 0.09140(16) 0.09764(3) 0.01915(15) Uani 1 1 d . . .
C18 C 0.09168(2) 0.21747(15) 0.05832(3) 0.01786(14) Uani 1 1 d . . .
C19 C 0.09178(2) 0.09253(17) 0.00998(3) 0.02154(15) Uani 1 1 d . . .
H19A H 0.0814 -0.0652 0.0123 0.026 Uiso 1 1 calc R . .
H19B H 0.0746 0.1754 -0.0155 0.026 Uiso 1 1 calc R . .
C20 C 0.13255(3) 0.07909(19) -0.00368(3) 0.02655(19) Uani 1 1 d . . .
H20A H 0.1313 0.0053 -0.0356 0.032 Uiso 1 1 calc R . .
H20B H 0.1490 -0.0182 0.0200 0.032 Uiso 1 1 calc R . .
C21 C 0.15103(3) 0.3172(2) -0.00521(3) 0.0313(2) Uani 1 1 d . . .
H21A H 0.1782 0.3002 -0.0110 0.038 Uiso 1 1 calc R . .
H21B H 0.1369 0.4068 -0.0322 0.038 Uiso 1 1 calc R . .
C22 C 0.15013(3) 0.44763(18) 0.04178(4) 0.02773(18) Uani 1 1 d . . .
H22A H 0.1600 0.6060 0.0386 0.033 Uiso 1 1 calc R . .
H22B H 0.1674 0.3700 0.0680 0.033 Uiso 1 1 calc R . .
C23 C 0.10910(3) 0.45862(17) 0.05470(4) 0.02539(17) Uani 1 1 d . . .
H23A H 0.0924 0.5485 0.0299 0.030 Uiso 1 1 calc R . .
H23B H 0.1097 0.5392 0.0858 0.030 Uiso 1 1 calc R . .
C24 C 0.03633(3) 0.0968(2) 0.09147(4) 0.02861(19) Uani 1 1 d . . .
H24 H 0.0520 -0.0273 0.1050 0.034 Uiso 1 1 calc R . .
C25 C -0.00419(3) 0.1111(2) 0.10041(4) 0.02792(19) Uani 1 1 d . . .
C26 C -0.01920(3) -0.0657(2) 0.12558(5) 0.0416(3) Uani 1 1 d . . .
H26 H -0.0036 -0.1954 0.1358 0.050 Uiso 1 1 calc R . .
C27 C -0.05711(3) -0.0538(2) 0.13592(5) 0.0401(3) Uani 1 1 d . . .
H27 H -0.0671 -0.1750 0.1532 0.048 Uiso 1 1 calc R . .
C28 C -0.08024(2) 0.13509(19) 0.12097(3) 0.02479(17) Uani 1 1 d . . .
C29 C -0.06526(3) 0.3130(2) 0.09500(4) 0.02838(19) Uani 1 1 d . . .
H29 H -0.0810 0.4418 0.0845 0.034 Uiso 1 1 calc R . .
C30 C -0.02766(3) 0.3013(2) 0.08472(4) 0.0296(2) Uani 1 1 d . . .
H30 H -0.0177 0.4215 0.0671 0.035 Uiso 1 1 calc R . .
C1A C 0.08684(13) 0.4982(10) 0.2034(2) 0.0669(14) Uani 0.25 1 d PGU A -1
H1A H 0.1098 0.5113 0.1891 0.080 Uiso 0.25 1 calc PR A -1
C2A C 0.07038(14) 0.2832(8) 0.2084(2) 0.0635(13) Uani 0.25 1 d PGU A -1
H2A H 0.0821 0.1493 0.1974 0.076 Uiso 0.25 1 calc PR A -1
C3A C 0.03681(14) 0.2640(8) 0.2294(2) 0.0637(11) Uani 0.25 1 d PGDU A -1
C4A C 0.01970(13) 0.4600(10) 0.2454(2) 0.0661(13) Uani 0.25 1 d PGDU A -1
C5A C 0.03616(17) 0.6750(8) 0.2405(2) 0.0773(15) Uani 0.25 1 d PGU A -1
H5A1 H 0.0245 0.8089 0.2514 0.093 Uiso 0.25 1 calc PR A -1
C6A C 0.06973(16) 0.6941(8) 0.2195(2) 0.0734(15) Uani 0.25 1 d PGU A -1
H6A1 H 0.0810 0.8411 0.2161 0.088 Uiso 0.25 1 calc PR A -1
C7A C 0.0293(2) 0.0118(9) 0.2380(3) 0.0644(12) Uani 0.25 1 d PDU A -1
C8A C 0.0379(3) -0.3853(14) 0.2253(5) 0.100(2) Uani 0.25 1 d PDU A -1
H8A1 H 0.0134 -0.4146 0.2036 0.119 Uiso 0.25 1 calc PR A -1
H8A2 H 0.0351 -0.4327 0.2585 0.119 Uiso 0.25 1 calc PR A -1
C9A C 0.0730(4) -0.498(2) 0.2074(6) 0.108(3) Uani 0.25 1 d PDU A -1
H9A1 H 0.0799 -0.4102 0.1801 0.162 Uiso 0.25 1 calc PR A -1
H9A2 H 0.0666 -0.6564 0.1973 0.162 Uiso 0.25 1 calc PR A -1
H9A3 H 0.0950 -0.4985 0.2334 0.162 Uiso 0.25 1 calc PR A -1
O1A O -0.0009(6) -0.0338(11) 0.2522(15) 0.0844(18) Uani 0.25 1 d PDU A -1
O2A O 0.0506(2) -0.1527(12) 0.2230(3) 0.0899(14) Uani 0.25 1 d PDU A -1
C10A C -0.01788(16) 0.4149(15) 0.2653(2) 0.0602(12) Uani 0.25 1 d PDU A -1
C11A C -0.08372(15) 0.3275(11) 0.2486(3) 0.0568(12) Uani 0.25 1 d PDU A -1
H11A H -0.0802 0.2709 0.2822 0.068 Uiso 0.25 1 calc PR A -1
H11B H -0.0993 0.2133 0.2280 0.068 Uiso 0.25 1 calc PR A -1
C12A C -0.10393(17) 0.5592(11) 0.2453(3) 0.0528(13) Uani 0.25 1 d PDU A -1
H12A H -0.0846 0.6821 0.2513 0.079 Uiso 0.25 1 calc PR A -1
H12B H -0.1216 0.5674 0.2694 0.079 Uiso 0.25 1 calc PR A -1
H12C H -0.1187 0.5780 0.2132 0.079 Uiso 0.25 1 calc PR A -1
O3A O -0.04702(12) 0.3592(11) 0.23273(18) 0.0623(10) Uani 0.25 1 d PDU A -1
O4A O -0.02017(17) 0.4770(13) 0.30555(18) 0.0753(14) Uani 0.25 1 d PDU A -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'
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 N1 C2 120.30(7) .
C24 N2 C18 118.60(8) .
N1 C1 C28 120.93(8) 2
N1 C2 C8 112.92(6) .
N1 C2 C3 106.97(6) .
C8 C2 C3 109.54(6) .
N1 C2 C7 106.26(6) .
C8 C2 C7 111.38(7) .
C3 C2 C7 109.60(6) .
C4 C3 C2 112.37(7) .
C5 C4 C3 111.21(7) .
C4 C5 C6 110.43(7) .
C7 C6 C5 111.59(7) .
C6 C7 C2 112.76(6) .
C9 C8 C2 173.69(8) .
C8 C9 C10 174.71(8) .
C11 C10 C15 119.43(7) .
C11 C10 C9 122.20(7) .
C15 C10 C9 118.31(7) .
C12 C11 C10 119.93(7) .
C11 C12 C13 120.56(8) .
C12 C13 C14 120.06(7) .
C15 C14 C13 119.40(7) .
C15 C14 C16 119.31(8) .
C13 C14 C16 121.28(7) .
C14 C15 C10 120.59(8) .
C17 C16 C14 178.02(10) .
C16 C17 C18 175.42(10) .
N2 C18 C17 113.27(6) .
N2 C18 C23 107.77(7) .
C17 C18 C23 108.40(7) .
N2 C18 C19 107.95(6) .
C17 C18 C19 110.67(7) .
C23 C18 C19 108.65(7) .
C20 C19 C18 111.49(7) .
C19 C20 C21 111.87(8) .
C22 C21 C20 111.27(7) .
C21 C22 C23 111.30(8) .
C22 C23 C18 111.77(7) .
N2 C24 C25 121.97(9) .
C26 C25 C30 119.58(9) .
C26 C25 C24 119.07(9) .
C30 C25 C24 121.34(9) .
C25 C26 C27 120.45(10) .
C28 C27 C26 120.14(10) .
C27 C28 C29 119.52(8) .
C27 C28 C1 119.13(9) 2
C29 C28 C1 121.32(8) 2
C30 C29 C28 120.38(9) .
C29 C30 C25 119.92(9) .
C2A C1A C6A 120.0 .
C3A C2A C1A 120.0 .
C2A C3A C4A 120.0 .
C2A C3A C7A 108.8(4) .
C4A C3A C7A 130.3(4) .
C5A C4A C3A 120.0 .
C5A C4A C10A 125.6(5) .
C3A C4A C10A 114.3(5) .
C6A C5A C4A 120.0 .
C5A C6A C1A 120.0 .
O1A C7A O2A 120.5(7) .
O1A C7A C3A 116.4(5) .
O2A C7A C3A 122.0(6) .
O2A C8A C9A 96.8(8) .
C7A O2A C8A 118.5(7) .
O4A C10A O3A 125.7(6) .
O4A C10A C4A 118.3(5) .
O3A C10A C4A 114.1(5) .
O3A C11A C12A 107.2(5) .
C10A O3A C11A 117.0(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.2718(12) .
N1 C2 1.4758(10) .
N2 C24 1.2756(13) .
N2 C18 1.4763(10) .
C1 C28 1.4752(12) 2
C2 C8 1.4788(11) .
C2 C3 1.5382(12) .
C2 C7 1.5455(11) .
C3 C4 1.5278(11) .
C4 C5 1.5271(12) .
C5 C6 1.5291(14) .
C6 C7 1.5251(11) .
C8 C9 1.2073(11) .
C9 C10 1.4383(10) .
C10 C11 1.4002(12) .
C10 C15 1.4017(10) .
C11 C12 1.3925(11) .
C12 C13 1.3927(11) .
C13 C14 1.3994(12) .
C14 C15 1.3988(10) .
C14 C16 1.4340(11) .
C16 C17 1.2069(11) .
C17 C18 1.4781(11) .
C18 C23 1.5358(13) .
C18 C19 1.5406(11) .
C19 C20 1.5283(12) .
C20 C21 1.5292(17) .
C21 C22 1.5266(16) .
C22 C23 1.5283(13) .
C24 C25 1.4733(12) .
C25 C26 1.3915(16) .
C25 C30 1.4074(15) .
C26 C27 1.3963(14) .
C27 C28 1.3903(15) .
C28 C29 1.4084(14) .
C28 C1 1.4752(12) 2
C29 C30 1.3850(12) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C3A C7A 1.514(5) .
C4A C5A 1.3900 .
C4A C10A 1.521(4) .
C5A C6A 1.3900 .
C7A O1A 1.208(5) .
C7A O2A 1.318(7) .
C8A O2A 1.427(5) .
C8A C9A 1.537(5) .
C10A O4A 1.200(4) .
C10A O3A 1.307(6) .
C11A O3A 1.428(4) .
C11A C12A 1.516(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
C2 N1 C1 C28 175.28(8) . 2
C1 N1 C2 C8 20.86(11) . .
C1 N1 C2 C3 141.45(8) . .
C1 N1 C2 C7 -101.53(9) . .
N1 C2 C3 C4 168.69(6) . .
C8 C2 C3 C4 -68.60(8) . .
C7 C2 C3 C4 53.89(8) . .
C2 C3 C4 C5 -56.77(9) . .
C3 C4 C5 C6 56.48(9) . .
C4 C5 C6 C7 -55.65(9) . .
C5 C6 C7 C2 54.91(9) . .
N1 C2 C7 C6 -168.31(7) . .
C8 C2 C7 C6 68.33(9) . .
C3 C2 C7 C6 -53.06(9) . .
N1 C2 C8 C9 27.6(8) . .
C3 C2 C8 C9 -91.5(8) . .
C7 C2 C8 C9 147.1(8) . .
C2 C8 C9 C10 -9.3(17) . .
C8 C9 C10 C11 -137.3(10) . .
C8 C9 C10 C15 40.0(10) . .
C15 C10 C11 C12 -1.25(12) . .
C9 C10 C11 C12 175.97(8) . .
C10 C11 C12 C13 -0.16(12) . .
C11 C12 C13 C14 1.43(12) . .
C12 C13 C14 C15 -1.27(12) . .
C12 C13 C14 C16 178.92(7) . .
C13 C14 C15 C10 -0.15(12) . .
C16 C14 C15 C10 179.67(7) . .
C11 C10 C15 C14 1.41(11) . .
C9 C10 C15 C14 -175.92(7) . .
C15 C14 C16 C17 23(2) . .
C13 C14 C16 C17 -157(2) . .
C14 C16 C17 C18 20(3) . .
C24 N2 C18 C17 -27.59(12) . .
C24 N2 C18 C23 -147.50(9) . .
C24 N2 C18 C19 95.32(10) . .
C16 C17 C18 N2 -107.0(10) . .
C16 C17 C18 C23 12.5(10) . .
C16 C17 C18 C19 131.6(10) . .
N2 C18 C19 C20 173.73(8) . .
C17 C18 C19 C20 -61.79(10) . .
C23 C18 C19 C20 57.11(9) . .
C18 C19 C20 C21 -55.99(10) . .
C19 C20 C21 C22 53.52(10) . .
C20 C21 C22 C23 -53.70(11) . .
C21 C22 C23 C18 56.95(10) . .
N2 C18 C23 C22 -174.52(7) . .
C17 C18 C23 C22 62.54(9) . .
C19 C18 C23 C22 -57.79(9) . .
C18 N2 C24 C25 -179.17(9) . .
N2 C24 C25 C26 175.58(12) . .
N2 C24 C25 C30 -5.48(17) . .
C30 C25 C26 C27 -0.9(2) . .
C24 C25 C26 C27 178.01(12) . .
C25 C26 C27 C28 0.2(2) . .
C26 C27 C28 C29 0.5(2) . .
C26 C27 C28 C1 178.52(12) . 2
C27 C28 C29 C30 -0.51(17) . .
C1 C28 C29 C30 -178.45(10) 2 .
C28 C29 C30 C25 -0.23(17) . .
C26 C25 C30 C29 0.96(18) . .
C24 C25 C30 C29 -177.97(10) . .
C6A C1A C2A C3A 0.0 . .
C1A C2A C3A C4A 0.0 . .
C1A C2A C3A C7A -170.3(5) . .
C2A C3A C4A C5A 0.0 . .
C7A C3A C4A C5A 167.9(7) . .
C2A C3A C4A C10A 177.1(5) . .
C7A C3A C4A C10A -15.0(7) . .
C3A C4A C5A C6A 0.0 . .
C10A C4A C5A C6A -176.8(6) . .
C4A C5A C6A C1A 0.0 . .
C2A C1A C6A C5A 0.0 . .
C2A C3A C7A O1A -173(2) . .
C4A C3A C7A O1A 18(2) . .
C2A C3A C7A O2A -5.5(9) . .
C4A C3A C7A O2A -174.5(6) . .
O1A C7A O2A C8A -2(3) . .
C3A C7A O2A C8A -169.6(9) . .
C9A C8A O2A C7A -176.6(9) . .
C5A C4A C10A O4A -59.2(10) . .
C3A C4A C10A O4A 123.8(8) . .
C5A C4A C10A O3A 106.0(7) . .
C3A C4A C10A O3A -70.9(8) . .
O4A C10A O3A C11A -12.6(13) . .
C4A C10A O3A C11A -176.5(6) . .
C12A C11A O3A C10A 89.8(8) . .
