#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:21:30 +0200 (dom 07 de ago de 2016) $
#$Revision: 185222 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/52/7225241.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_7225241
loop_
_publ_author_name
'Wojciechowski, Jonathan P.'
'Martin, Adam D.'
'Bhadbhade, Mohan'
'Webb, James E. A.'
'Thordarson, Pall'
_publ_section_title
;
 Halogen bonding influences perylene-core twists in non-core substituted
 perylene tetraesters
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4513
_journal_paper_doi               10.1039/C6CE00929H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C16 H14 O4)'
_chemical_formula_sum            'C32 H28 O8'
_chemical_formula_weight         540.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                107.50(3)
_cell_angle_beta                 101.49(3)
_cell_angle_gamma                96.92(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5230(15)
_cell_length_b                   11.901(2)
_cell_length_c                   15.487(3)
_cell_measurement_temperature    100
_cell_volume                     1271.5(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21929
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.919
_diffrn_reflns_theta_min         1.829
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'orangish yellow'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0527
_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)+(0.0773P)²+0.9270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4630
_reflns_number_total             5588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00929h2.cif
_cod_data_source_block           jono_2a_a
_cod_depositor_comments
'Adding full bibliography for 7225240--7225243.cif.'
_cod_database_code               7225241
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12B(H12A,H12B), C15B(H15A,H15B), C12A(H12C,H12D), C15A(H15C,H15D)
2.b Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C5B(H5B), C6B(H6B), C1A(H1A), C2A(H2A), C5A(H5A), C6A(H6A)
2.c Idealised Me refined as rotating group:
 C13B(H13A,H13B,H13C), C16B(H16A,H16B,H16C), C13A(H13D,H13E,H13F), C16A(H16D,
 H16E,H16F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O1B O 0.7538(2) -0.04848(11) 0.38755(10) 0.0290(3) Uani 1 1 d .
O2B O 0.80506(19) 0.02450(11) 0.27424(9) 0.0251(3) Uani 1 1 d .
O3B O 0.4462(2) 0.10333(12) 0.17021(9) 0.0267(3) Uani 1 1 d .
O4B O 0.46089(17) 0.08703(11) 0.31373(9) 0.0209(3) Uani 1 1 d .
C1B C 1.0222(2) 0.30595(15) 0.56857(12) 0.0175(3) Uani 1 1 d .
H1B H 1.0877 0.3203 0.6312 0.021 Uiso 1 1 calc R
C2B C 0.9392(3) 0.18843(15) 0.51081(12) 0.0195(3) Uani 1 1 d .
H2B H 0.9570 0.1237 0.5334 0.023 Uiso 1 1 calc R
C3B C 0.8327(2) 0.16498(15) 0.42225(12) 0.0187(3) Uani 1 1 d .
C4B C 0.6644(2) 0.24700(15) 0.30413(11) 0.0172(3) Uani 1 1 d .
C5B C 0.6573(2) 0.34122(15) 0.27016(11) 0.0170(3) Uani 1 1 d .
H5B H 0.5757 0.3292 0.2114 0.020 Uiso 1 1 calc R
C6B C 0.7681(2) 0.45414(15) 0.32059(11) 0.0168(3) Uani 1 1 d .
H6B H 0.7648 0.5166 0.2942 0.020 Uiso 1 1 calc R
C7B C 0.8827(2) 0.47697(14) 0.40851(11) 0.0143(3) Uani 1 1 d .
C8B C 1.0102(2) 0.40174(14) 0.53571(11) 0.0152(3) Uani 1 1 d .
C9B C 0.8951(2) 0.38049(14) 0.44483(11) 0.0148(3) Uani 1 1 d .
C10B C 0.7946(2) 0.26217(14) 0.38928(11) 0.0150(3) Uani 1 1 d .
C11B C 0.7878(3) 0.03547(16) 0.36151(13) 0.0215(4) Uani 1 1 d .
C12B C 0.7676(3) -0.09715(17) 0.20812(15) 0.0314(5) Uani 1 1 d .
H12A H 0.6397 -0.1376 0.2005 0.038 Uiso 1 1 calc R
H12B H 0.8543 -0.1445 0.2305 0.038 Uiso 1 1 calc R
C13B C 0.7928(3) -0.0862(2) 0.11666(15) 0.0375(5) Uani 1 1 d .
H13A H 0.7644 -0.1662 0.0692 0.056 Uiso 1 1 calc GR
H13B H 0.9210 -0.0486 0.1247 0.056 Uiso 1 1 calc GR
H13C H 0.7094 -0.0366 0.0966 0.056 Uiso 1 1 calc GR
C14B C 0.5156(3) 0.13785(15) 0.25334(13) 0.0205(4) Uani 1 1 d .
C15B C 0.3115(3) -0.01705(17) 0.27279(14) 0.0275(4) Uani 1 1 d .
H15A H 0.3542 -0.0862 0.2343 0.033 Uiso 1 1 calc R
H15B H 0.2065 0.0007 0.2326 0.033 Uiso 1 1 calc R
C16B C 0.2537(3) -0.04510(17) 0.35311(15) 0.0291(4) Uani 1 1 d .
H16A H 0.1678 -0.1226 0.3294 0.044 Uiso 1 1 calc GR
H16B H 0.1925 0.0179 0.3842 0.044 Uiso 1 1 calc GR
H16C H 0.3630 -0.0489 0.3979 0.044 Uiso 1 1 calc GR
O1A O 0.19796(19) 0.38731(12) 0.10436(8) 0.0229(3) Uani 1 1 d .
O2A O -0.06115(18) 0.29206(12) 0.12377(8) 0.0217(3) Uani 1 1 d .
O3A O 0.27522(19) 0.67352(12) 0.16490(9) 0.0244(3) Uani 1 1 d .
O4A O 0.03005(17) 0.58095(11) 0.19773(8) 0.0184(3) Uani 1 1 d .
C1A C 0.2462(2) 0.29237(14) 0.37719(11) 0.0152(3) Uani 1 1 d .
H1A H 0.2213 0.2256 0.3974 0.018 Uiso 1 1 calc R
C2A C 0.1550(2) 0.28609(14) 0.28777(11) 0.0161(3) Uani 1 1 d .
H2A H 0.0712 0.2146 0.2478 0.019 Uiso 1 1 calc R
C3A C 0.1840(2) 0.38146(15) 0.25626(11) 0.0151(3) Uani 1 1 d .
C4A C 0.3261(2) 0.59848(15) 0.29281(11) 0.0162(3) Uani 1 1 d .
C5A C 0.4553(2) 0.69781(15) 0.35257(12) 0.0184(3) Uani 1 1 d .
H5A H 0.4789 0.7658 0.3335 0.022 Uiso 1 1 calc R
C6A C 0.5519(2) 0.70079(15) 0.44013(12) 0.0175(3) Uani 1 1 d .
H6A H 0.6378 0.7713 0.4801 0.021 Uiso 1 1 calc R
C7A C 0.5252(2) 0.60294(14) 0.47005(11) 0.0141(3) Uani 1 1 d .
C8A C 0.3722(2) 0.39372(14) 0.43728(11) 0.0133(3) Uani 1 1 d .
C9A C 0.3989(2) 0.49644(14) 0.40817(11) 0.0130(3) Uani 1 1 d .
C10A C 0.3003(2) 0.49216(14) 0.31738(11) 0.0138(3) Uani 1 1 d .
C11A C 0.1109(2) 0.35744(15) 0.15428(11) 0.0170(3) Uani 1 1 d .
C12A C -0.1409(3) 0.2516(2) 0.02331(12) 0.0316(5) Uani 1 1 d .
H12C H -0.0712 0.1945 -0.0095 0.038 Uiso 1 1 calc R
H12D H -0.1350 0.3209 0.0004 0.038 Uiso 1 1 calc R
C13A C -0.3366(4) 0.1920(2) 0.00489(16) 0.0442(6) Uani 1 1 d .
H13D H -0.3412 0.1248 0.0292 0.066 Uiso 1 1 calc GR
H13E H -0.3923 0.1618 -0.0626 0.066 Uiso 1 1 calc GR
H13F H -0.4053 0.2500 0.0360 0.066 Uiso 1 1 calc GR
C14A C 0.2123(2) 0.61905(15) 0.21018(11) 0.0181(3) Uani 1 1 d .
C15A C -0.0887(3) 0.59975(17) 0.11847(12) 0.0226(4) Uani 1 1 d .
H15C H -0.0692 0.5478 0.0592 0.027 Uiso 1 1 calc R
H15D H -0.0582 0.6845 0.1218 0.027 Uiso 1 1 calc R
C16A C -0.2867(3) 0.5693(2) 0.12169(14) 0.0300(4) Uani 1 1 d .
H16D H -0.3684 0.5788 0.0676 0.045 Uiso 1 1 calc GR
H16E H -0.3060 0.6233 0.1794 0.045 Uiso 1 1 calc GR
H16F H -0.3147 0.4861 0.1202 0.045 Uiso 1 1 calc GR
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'
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
C11B O2B C12B 116.45(16) .
C14B O4B C15B 116.06(14) .
C2B C1B H1B 119.5 .
C8B C1B H1B 119.5 .
C8B C1B C2B 120.97(15) .
C1B C2B H2B 119.4 .
C3B C2B C1B 121.27(16) .
C3B C2B H2B 119.4 .
C2B C3B C10B 120.02(15) .
C2B C3B C11B 115.15(15) .
C10B C3B C11B 124.19(15) .
C5B C4B C10B 119.78(15) .
C5B C4B C14B 116.07(15) .
C10B C4B C14B 123.73(15) .
C4B C5B H5B 119.5 .
C4B C5B C6B 121.08(15) .
C6B C5B H5B 119.5 .
C5B C6B H6B 119.4 .
C7B C6B C5B 121.28(15) .
C7B C6B H6B 119.4 .
C6B C7B C8B 121.18(15) 2_766
C6B C7B C9B 118.76(15) .
C9B C7B C8B 120.06(14) 2_766
C1B C8B C7B 121.26(15) 2_766
C1B C8B C9B 118.75(15) .
C9B C8B C7B 119.97(14) 2_766
C7B C9B C8B 119.96(15) .
C7B C9B C10B 119.81(15) .
C8B C9B C10B 120.22(15) .
C4B C10B C3B 123.62(15) .
C4B C10B C9B 118.55(15) .
C9B C10B C3B 117.83(15) .
O1B C11B O2B 123.82(17) .
O1B C11B C3B 125.26(18) .
O2B C11B C3B 110.72(15) .
O2B C12B H12A 110.4 .
O2B C12B H12B 110.4 .
O2B C12B C13B 106.64(17) .
H12A C12B H12B 108.6 .
C13B C12B H12A 110.4 .
C13B C12B H12B 110.4 .
C12B C13B H13A 109.5 .
C12B C13B H13B 109.5 .
C12B C13B H13C 109.5 .
H13A C13B H13B 109.5 .
H13A C13B H13C 109.5 .
H13B C13B H13C 109.5 .
O3B C14B O4B 124.35(16) .
O3B C14B C4B 124.46(17) .
O4B C14B C4B 111.07(15) .
O4B C15B H15A 110.4 .
O4B C15B H15B 110.4 .
O4B C15B C16B 106.63(16) .
H15A C15B H15B 108.6 .
C16B C15B H15A 110.4 .
C16B C15B H15B 110.4 .
C15B C16B H16A 109.5 .
C15B C16B H16B 109.5 .
C15B C16B H16C 109.5 .
H16A C16B H16B 109.5 .
H16A C16B H16C 109.5 .
H16B C16B H16C 109.5 .
C11A O2A C12A 116.30(15) .
C14A O4A C15A 114.77(13) .
C2A C1A H1A 119.2 .
C8A C1A H1A 119.2 .
C8A C1A C2A 121.53(15) .
C1A C2A H2A 119.4 .
C3A C2A C1A 121.20(15) .
C3A C2A H2A 119.4 .
C2A C3A C10A 120.09(14) .
C2A C3A C11A 116.71(15) .
C10A C3A C11A 122.68(15) .
C5A C4A C10A 119.70(15) .
C5A C4A C14A 114.07(15) .
C10A C4A C14A 125.97(15) .
C4A C5A H5A 119.2 .
C4A C5A C6A 121.58(15) .
C6A C5A H5A 119.2 .
C5A C6A H6A 119.4 .
C7A C6A C5A 121.27(15) .
C7A C6A H6A 119.4 .
C6A C7A C8A 121.15(15) 2_666
C6A C7A C9A 118.66(14) .
C9A C7A C8A 120.17(14) 2_666
C1A C8A C7A 121.04(14) 2_666
C1A C8A C9A 118.53(14) .
C9A C8A C7A 120.43(14) 2_666
C7A C9A C8A 119.41(14) .
C7A C9A C10A 120.41(14) .
C8A C9A C10A 120.18(14) .
C3A C10A C4A 123.70(14) .
C3A C10A C9A 118.15(14) .
C4A C10A C9A 118.14(15) .
O1A C11A O2A 124.15(15) .
O1A C11A C3A 124.77(16) .
O2A C11A C3A 110.98(15) .
O2A C12A H12C 110.1 .
O2A C12A H12D 110.1 .
O2A C12A C13A 107.98(17) .
H12C C12A H12D 108.4 .
C13A C12A H12C 110.1 .
C13A C12A H12D 110.1 .
C12A C13A H13D 109.5 .
C12A C13A H13E 109.5 .
C12A C13A H13F 109.5 .
H13D C13A H13E 109.5 .
H13D C13A H13F 109.5 .
H13E C13A H13F 109.5 .
O3A C14A O4A 123.72(15) .
O3A C14A C4A 123.75(16) .
O4A C14A C4A 112.21(14) .
O4A C15A H15C 110.0 .
O4A C15A H15D 110.0 .
O4A C15A C16A 108.51(15) .
H15C C15A H15D 108.4 .
C16A C15A H15C 110.0 .
C16A C15A H15D 110.0 .
C15A C16A H16D 109.5 .
C15A C16A H16E 109.5 .
C15A C16A H16F 109.5 .
H16D C16A H16E 109.5 .
H16D C16A H16F 109.5 .
H16E C16A H16F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1B C11B 1.203(2) .
O2B C11B 1.352(2) .
O2B C12B 1.456(2) .
O3B C14B 1.209(2) .
O4B C14B 1.358(2) .
O4B C15B 1.452(2) .
C1B H1B 0.9500 .
C1B C2B 1.400(2) .
C1B C8B 1.386(2) .
C2B H2B 0.9500 .
C2B C3B 1.371(2) .
C3B C10B 1.434(2) .
C3B C11B 1.500(2) .
C4B C5B 1.377(2) .
C4B C10B 1.425(2) .
C4B C14B 1.498(2) .
C5B H5B 0.9500 .
C5B C6B 1.396(2) .
C6B H6B 0.9500 .
C6B C7B 1.387(2) .
C7B C8B 1.474(2) 2_766
C7B C9B 1.427(2) .
C8B C7B 1.474(2) 2_766
C8B C9B 1.429(2) .
C9B C10B 1.432(2) .
C12B H12A 0.9900 .
C12B H12B 0.9900 .
C12B C13B 1.507(3) .
C13B H13A 0.9800 .
C13B H13B 0.9800 .
C13B H13C 0.9800 .
C15B H15A 0.9900 .
C15B H15B 0.9900 .
C15B C16B 1.510(3) .
C16B H16A 0.9800 .
C16B H16B 0.9800 .
C16B H16C 0.9800 .
O1A C11A 1.210(2) .
O2A C11A 1.340(2) .
O2A C12A 1.456(2) .
O3A C14A 1.212(2) .
O4A C14A 1.347(2) .
O4A C15A 1.4598(19) .
C1A H1A 0.9500 .
C1A C2A 1.393(2) .
C1A C8A 1.385(2) .
C2A H2A 0.9500 .
C2A C3A 1.375(2) .
C3A C10A 1.428(2) .
C3A C11A 1.491(2) .
C4A C5A 1.380(2) .
C4A C10A 1.429(2) .
C4A C14A 1.494(2) .
C5A H5A 0.9500 .
C5A C6A 1.393(2) .
C6A H6A 0.9500 .
C6A C7A 1.384(2) .
C7A C8A 1.475(2) 2_666
C7A C9A 1.430(2) .
C8A C7A 1.475(2) 2_666
C8A C9A 1.430(2) .
C9A C10A 1.436(2) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C12A C13A 1.487(3) .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C15A H15C 0.9900 .
C15A H15D 0.9900 .
C15A C16A 1.505(3) .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1B H1B O4A 0.95 2.92 3.582(2) 128.2 2_666
C2B H2B O1B 0.95 2.66 3.412(2) 136.0 2_756
C6B H6B O4A 0.95 2.88 3.505(2) 124.2 1_655
C12B H12A O4B 0.99 3.32 3.656(3) 102.0 .
C15B H15A O2B 0.99 3.35 3.681(3) 101.7 .
C15B H15A O3A 0.99 2.68 3.508(3) 141.4 1_545
C16B H16B O2B 0.98 3.09 3.634(3) 116.3 1_455
C5A H5A O1B 0.95 2.64 3.369(3) 134.1 1_565
C6A H6A O1B 0.95 3.05 3.569(2) 115.8 1_565
C12A H12D O3A 0.99 2.59 3.304(2) 128.8 2_565
C13A H13D O3B 0.98 3.00 3.635(3) 123.2 1_455
C13A H13E O3B 0.98 3.03 3.614(3) 119.8 2
C13A H13E O3A 0.98 3.02 3.539(3) 114.3 2_565
C15A H15C O1A 0.99 3.06 3.501(2) 108.6 .
C15A H15C O1A 0.99 2.89 3.439(2) 116.2 2_565
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
C1B C2B C3B C10B -4.1(3) . .
C1B C2B C3B C11B 167.10(17) . .
C1B C8B C9B C7B -178.84(16) . .
C1B C8B C9B C10B 0.0(2) . .
C2B C1B C8B C7B -171.74(16) . 2_766
C2B C1B C8B C9B 6.5(3) . .
C2B C3B C10B C4B -170.50(17) . .
C2B C3B C10B C9B 10.3(3) . .
C2B C3B C11B O1B 37.8(3) . .
C2B C3B C11B O2B -137.23(17) . .
C4B C5B C6B C7B -3.0(3) . .
C5B C4B C10B C3B -169.60(17) . .
C5B C4B C10B C9B 9.6(2) . .
C5B C4B C14B O3B 33.6(3) . .
C5B C4B C14B O4B -142.65(16) . .
C5B C6B C7B C8B -175.77(16) . 2_766
C5B C6B C7B C9B 3.9(2) . .
C6B C7B C9B C8B -179.16(15) . .
C6B C7B C9B C10B 2.0(2) . .
C7B C8B C9B C7B -0.5(3) 2_766 .
C7B C8B C9B C10B 178.31(15) 2_766 .
C7B C9B C10B C3B 170.61(15) . .
C7B C9B C10B C4B -8.7(2) . .
C8B C1B C2B C3B -4.6(3) . .
C8B C7B C9B C8B 0.5(3) 2_766 .
C8B C7B C9B C10B -178.31(15) 2_766 .
C8B C9B C10B C3B -8.2(2) . .
C8B C9B C10B C4B 172.51(15) . .
C10B C3B C11B O1B -151.40(19) . .
C10B C3B C11B O2B 33.5(2) . .
C10B C4B C5B C6B -3.9(3) . .
C10B C4B C14B O3B -153.94(18) . .
C10B C4B C14B O4B 29.9(2) . .
C11B O2B C12B C13B 179.20(16) . .
C11B C3B C10B C4B 19.2(3) . .
C11B C3B C10B C9B -160.06(17) . .
C12B O2B C11B O1B 4.1(3) . .
C12B O2B C11B C3B 179.26(15) . .
C14B O4B C15B C16B -170.85(15) . .
C14B C4B C5B C6B 168.91(16) . .
C14B C4B C10B C3B 18.1(3) . .
C14B C4B C10B C9B -162.63(16) . .
C15B O4B C14B O3B 1.4(3) . .
C15B O4B C14B C4B 177.62(15) . .
C1A C2A C3A C10A -4.0(3) . .
C1A C2A C3A C11A 167.84(15) . .
C1A C8A C9A C7A 178.57(15) . .
C1A C8A C9A C10A -1.8(2) . .
C2A C1A C8A C7A -176.87(15) . 2_666
C2A C1A C8A C9A 4.1(2) . .
C2A C3A C10A C4A -174.78(16) . .
C2A C3A C10A C9A 6.1(2) . .
C2A C3A C11A O1A -131.70(19) . .
C2A C3A C11A O2A 44.7(2) . .
C4A C5A C6A C7A 1.4(3) . .
C5A C4A C10A C3A -173.47(16) . .
C5A C4A C10A C9A 5.6(2) . .
C5A C4A C14A O3A 42.9(2) . .
C5A C4A C14A O4A -130.79(16) . .
C5A C6A C7A C8A 179.91(16) . 2_666
C5A C6A C7A C9A 1.5(3) . .
C6A C7A C9A C8A 178.83(15) . .
C6A C7A C9A C10A -0.8(2) . .
C7A C8A C9A C7A -0.4(3) 2_666 .
C7A C8A C9A C10A 179.19(14) 2_666 .
C7A C9A C10A C3A 176.42(15) . .
C7A C9A C10A C4A -2.7(2) . .
C8A C1A C2A C3A -1.3(3) . .
C8A C7A C9A C8A 0.4(3) 2_666 .
C8A C7A C9A C10A -179.19(14) 2_666 .
C8A C9A C10A C3A -3.2(2) . .
C8A C9A C10A C4A 177.64(15) . .
C10A C3A C11A O1A 39.9(3) . .
C10A C3A C11A O2A -143.68(16) . .
C10A C4A C5A C6A -5.1(3) . .
C10A C4A C14A O3A -142.99(18) . .
C10A C4A C14A O4A 43.3(2) . .
C11A O2A C12A C13A -174.39(18) . .
C11A C3A C10A C4A 13.9(3) . .
C11A C3A C10A C9A -165.25(15) . .
C12A O2A C11A O1A 2.7(3) . .
C12A O2A C11A C3A -173.67(15) . .
C14A O4A C15A C16A -172.09(15) . .
C14A C4A C5A C6A 169.43(16) . .
C14A C4A C10A C3A 12.7(3) . .
C14A C4A C10A C9A -168.19(15) . .
C15A O4A C14A O3A 5.7(2) . .
C15A O4A C14A C4A 179.42(14) . .
