#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:21:30 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/52/7225240.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_7225240
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         'C H2 Cl2, 2(C16 H14 O4)'
_chemical_formula_sum            'C33 H30 Cl2 O8'
_chemical_formula_weight         625.47
_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             2015-11-03
_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                105.68(3)
_cell_angle_beta                 101.80(3)
_cell_angle_gamma                90.67(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4880(15)
_cell_length_b                   13.035(3)
_cell_length_c                   15.569(3)
_cell_measurement_temperature    100
_cell_volume                     1428.5(6)
_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 0.915
_diffrn_measured_fraction_theta_max 0.899
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28795
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_min         1.627
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0802P)²+0.6941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6840
_reflns_number_total             7572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00929h2.cif
_cod_data_source_block           jono_5c_a
_cod_depositor_comments
'Adding full bibliography for 7225240--7225243.cif.'
_cod_original_cell_volume        1428.6(6)
_cod_database_code               7225240
_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:
 C1C(H1CA,H1CB), 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
Cl1C Cl 0.69250(5) 0.50973(3) 0.40816(3) 0.02672(11) Uani 1 1 d .
Cl2C Cl 0.57087(6) 0.40572(3) 0.21317(3) 0.03081(11) Uani 1 1 d .
C1C C 0.6640(2) 0.52568(11) 0.29668(9) 0.0178(3) Uani 1 1 d .
H1CA H 0.5816 0.5834 0.2908 0.021 Uiso 1 1 calc R
H1CB H 0.7838 0.5466 0.2866 0.021 Uiso 1 1 calc R
O1B O 0.30670(14) 0.61274(8) 0.33670(7) 0.0168(2) Uani 1 1 d .
O2B O 0.11448(14) 0.52426(7) 0.39047(7) 0.01504(19) Uani 1 1 d .
O3B O -0.03121(15) 0.61782(8) 0.21080(7) 0.0165(2) Uani 1 1 d .
O4B O 0.19854(14) 0.69008(7) 0.16783(6) 0.01519(19) Uani 1 1 d .
C1B C 0.02824(19) 0.81526(10) 0.56262(8) 0.0136(2) Uani 1 1 d .
H1B H 0.0073 0.8187 0.6214 0.016 Uiso 1 1 calc R
C2B C 0.07266(19) 0.71856(10) 0.50826(8) 0.0137(2) Uani 1 1 d .
H2B H 0.0832 0.6579 0.5312 0.016 Uiso 1 1 calc R
C3B C 0.10126(18) 0.71022(9) 0.42204(8) 0.0113(2) Uani 1 1 d .
C4B C 0.09306(18) 0.79447(9) 0.29395(8) 0.0110(2) Uani 1 1 d .
C5B C 0.09158(18) 0.88617(10) 0.26633(8) 0.0126(2) Uani 1 1 d .
H5B H 0.1116 0.8830 0.2074 0.015 Uiso 1 1 calc R
C6B C 0.06096(19) 0.98419(10) 0.32386(8) 0.0123(2) Uani 1 1 d .
H6B H 0.0623 1.0467 0.3036 0.015 Uiso 1 1 calc R
C7B C 0.02870(17) 0.99177(9) 0.40982(8) 0.0098(2) Uani 1 1 d .
C8B C 0.01435(17) 0.90608(9) 0.53211(8) 0.0102(2) Uani 1 1 d .
C9B C 0.04091(17) 0.89922(9) 0.44243(8) 0.0096(2) Uani 1 1 d .
C10B C 0.07912(17) 0.79952(9) 0.38511(8) 0.0101(2) Uani 1 1 d .
C11B C 0.18517(18) 0.61207(10) 0.37683(8) 0.0118(2) Uani 1 1 d .
C12B C 0.1923(2) 0.42428(10) 0.35300(9) 0.0165(3) Uani 1 1 d .
H12A H 0.1869 0.3761 0.3920 0.020 Uiso 1 1 calc R
H12B H 0.3222 0.4387 0.3528 0.020 Uiso 1 1 calc R
C13B C 0.0891(3) 0.37065(12) 0.25712(11) 0.0283(4) Uani 1 1 d .
H13A H 0.0881 0.4200 0.2194 0.042 Uiso 1 1 calc GR
H13B H -0.0369 0.3505 0.2580 0.042 Uiso 1 1 calc GR
H13C H 0.1489 0.3065 0.2315 0.042 Uiso 1 1 calc GR
C14B C 0.08075(18) 0.69075(10) 0.22215(8) 0.0122(2) Uani 1 1 d .
C15B C 0.1921(2) 0.59148(11) 0.09621(9) 0.0196(3) Uani 1 1 d .
H15A H 0.0648 0.5703 0.0614 0.023 Uiso 1 1 calc R
H15B H 0.2379 0.5334 0.1229 0.023 Uiso 1 1 calc R
C16B C 0.3110(3) 0.61111(14) 0.03434(13) 0.0344(4) Uani 1 1 d .
H16A H 0.2683 0.6712 0.0110 0.052 Uiso 1 1 calc GR
H16B H 0.3042 0.5470 -0.0169 0.052 Uiso 1 1 calc GR
H16C H 0.4378 0.6279 0.0687 0.052 Uiso 1 1 calc GR
O1A O 0.42249(14) -0.07632(8) 0.11173(6) 0.0158(2) Uani 1 1 d .
O2A O 0.67723(14) -0.16678(8) 0.12440(6) 0.01423(19) Uani 1 1 d .
O3A O 0.44438(15) 0.16910(8) 0.16483(6) 0.0171(2) Uani 1 1 d .
O4A O 0.71090(14) 0.09377(7) 0.19682(6) 0.01389(19) Uani 1 1 d .
C1A C 0.60324(18) -0.18071(9) 0.37838(8) 0.0109(2) Uani 1 1 d .
H1A H 0.6346 -0.2419 0.3987 0.013 Uiso 1 1 calc R
C2A C 0.61251(18) -0.18124(9) 0.28954(8) 0.0114(2) Uani 1 1 d .
H2A H 0.6478 -0.2432 0.2501 0.014 Uiso 1 1 calc R
C3A C 0.57120(17) -0.09309(9) 0.25820(7) 0.0100(2) Uani 1 1 d .
C4A C 0.50756(18) 0.10134(10) 0.29503(8) 0.0110(2) Uani 1 1 d .
C5A C 0.46234(19) 0.18996(10) 0.35601(8) 0.0132(2) Uani 1 1 d .
H5A H 0.4434 0.2541 0.3385 0.016 Uiso 1 1 calc R
C6A C 0.44371(19) 0.18760(10) 0.44312(8) 0.0127(2) Uani 1 1 d .
H6A H 0.4126 0.2500 0.4838 0.015 Uiso 1 1 calc R
C7A C 0.47015(17) 0.09539(9) 0.47079(7) 0.0092(2) Uani 1 1 d .
C8A C 0.54915(17) -0.09260(9) 0.43753(7) 0.0087(2) Uani 1 1 d .
C9A C 0.51655(16) 0.00197(9) 0.40892(7) 0.0084(2) Uani 1 1 d .
C10A C 0.53177(17) 0.00344(9) 0.31892(7) 0.0093(2) Uani 1 1 d .
C11A C 0.54796(18) -0.10830(9) 0.15795(8) 0.0116(2) Uani 1 1 d .
C12A C 0.6604(2) -0.19058(11) 0.02608(8) 0.0153(2) Uani 1 1 d .
H12C H 0.6795 -0.1242 0.0088 0.018 Uiso 1 1 calc R
H12D H 0.5372 -0.2242 -0.0066 0.018 Uiso 1 1 calc R
C13A C 0.8045(2) -0.26596(12) 0.00205(9) 0.0226(3) Uani 1 1 d .
H13D H 0.7939 -0.2869 -0.0643 0.034 Uiso 1 1 calc GR
H13E H 0.7877 -0.3296 0.0224 0.034 Uiso 1 1 calc GR
H13F H 0.9259 -0.2304 0.0324 0.034 Uiso 1 1 calc GR
C14A C 0.54525(19) 0.12276(10) 0.21050(8) 0.0126(2) Uani 1 1 d .
C15A C 0.7592(2) 0.11496(11) 0.11679(8) 0.0165(3) Uani 1 1 d .
H15C H 0.7587 0.1923 0.1220 0.020 Uiso 1 1 calc R
H15D H 0.6699 0.0761 0.0607 0.020 Uiso 1 1 calc R
C16A C 0.9478(2) 0.07736(12) 0.11262(10) 0.0212(3) Uani 1 1 d .
H16D H 1.0355 0.1179 0.1675 0.032 Uiso 1 1 calc GR
H16E H 0.9830 0.0885 0.0584 0.032 Uiso 1 1 calc GR
H16F H 0.9473 0.0012 0.1092 0.032 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'
Cl Cl 0.1484 0.1585 '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
Cl1C C1C H1CA 109.5 .
Cl1C C1C H1CB 109.5 .
Cl2C C1C Cl1C 110.79(8) .
Cl2C C1C H1CA 109.5 .
Cl2C C1C H1CB 109.5 .
H1CA C1C H1CB 108.1 .
C11B O2B C12B 116.28(11) .
C14B O4B C15B 115.03(11) .
C2B C1B H1B 119.4 .
C8B C1B H1B 119.4 .
C8B C1B C2B 121.22(11) .
C1B C2B H2B 119.5 .
C3B C2B C1B 120.98(11) .
C3B C2B H2B 119.5 .
C2B C3B C10B 120.25(11) .
C2B C3B C11B 117.14(11) .
C10B C3B C11B 121.82(11) .
C5B C4B C10B 120.14(11) .
C5B C4B C14B 117.29(11) .
C10B C4B C14B 121.91(11) .
C4B C5B H5B 119.5 .
C4B C5B C6B 120.92(11) .
C6B C5B H5B 119.5 .
C5B C6B H6B 119.4 .
C7B C6B C5B 121.22(11) .
C7B C6B H6B 119.4 .
C6B C7B C8B 120.95(11) 2_576
C6B C7B C9B 118.96(11) .
C9B C7B C8B 120.08(10) 2_576
C1B C8B C7B 121.10(11) 2_576
C1B C8B C9B 118.91(11) .
C9B C8B C7B 119.99(10) 2_576
C7B C9B C8B 119.92(10) .
C7B C9B C10B 119.94(11) .
C8B C9B C10B 120.14(11) .
C3B C10B C9B 118.33(11) .
C4B C10B C3B 123.33(11) .
C4B C10B C9B 118.34(11) .
O1B C11B O2B 124.38(12) .
O1B C11B C3B 124.06(12) .
O2B C11B C3B 111.48(12) .
O2B C12B H12A 109.5 .
O2B C12B H12B 109.5 .
O2B C12B C13B 110.69(12) .
H12A C12B H12B 108.1 .
C13B C12B H12A 109.5 .
C13B C12B H12B 109.5 .
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 123.80(11) .
O3B C14B C4B 123.57(12) .
O4B C14B C4B 112.47(11) .
O4B C15B H15A 110.2 .
O4B C15B H15B 110.2 .
O4B C15B C16B 107.40(12) .
H15A C15B H15B 108.5 .
C16B C15B H15A 110.2 .
C16B C15B H15B 110.2 .
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 115.71(10) .
C14A O4A C15A 115.00(10) .
C2A C1A H1A 119.3 .
C8A C1A H1A 119.3 .
C8A C1A C2A 121.33(11) .
C1A C2A H2A 119.5 .
C3A C2A C1A 120.98(11) .
C3A C2A H2A 119.5 .
C2A C3A C10A 120.03(10) .
C2A C3A C11A 116.90(11) .
C10A C3A C11A 122.65(10) .
C5A C4A C10A 120.19(11) .
C5A C4A C14A 113.80(11) .
C10A C4A C14A 125.72(11) .
C4A C5A H5A 119.3 .
C4A C5A C6A 121.46(11) .
C6A C5A H5A 119.3 .
C5A C6A H6A 119.6 .
C7A C6A C5A 120.80(11) .
C7A C6A H6A 119.6 .
C6A C7A C8A 120.97(11) 2_656
C6A C7A C9A 119.07(11) .
C9A C7A C8A 119.96(10) 2_656
C1A C8A C7A 120.74(10) 2_656
C1A C8A C9A 118.82(10) .
C9A C8A C7A 120.42(10) 2_656
C7A C9A C10A 120.26(10) .
C8A C9A C7A 119.59(10) .
C8A C9A C10A 120.14(10) .
C3A C10A C9A 118.26(10) .
C4A C10A C3A 123.58(11) .
C4A C10A C9A 118.16(11) .
O1A C11A O2A 124.11(11) .
O1A C11A C3A 124.11(12) .
O2A C11A C3A 111.68(10) .
O2A C12A H12C 110.4 .
O2A C12A H12D 110.4 .
O2A C12A C13A 106.85(11) .
H12C C12A H12D 108.6 .
C13A C12A H12C 110.4 .
C13A C12A H12D 110.4 .
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 124.34(12) .
O3A C14A C4A 123.45(13) .
O4A C14A C4A 111.92(10) .
O4A C15A H15C 110.2 .
O4A C15A H15D 110.2 .
O4A C15A C16A 107.40(11) .
H15C C15A H15D 108.5 .
C16A C15A H15C 110.2 .
C16A C15A H15D 110.2 .
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
Cl1C C1C 1.7737(15) .
Cl2C C1C 1.7682(16) .
C1C H1CA 0.9900 .
C1C H1CB 0.9900 .
O1B C11B 1.2058(18) .
O2B C11B 1.3412(16) .
O2B C12B 1.4572(16) .
O3B C14B 1.2116(17) .
O4B C14B 1.3395(17) .
O4B C15B 1.4490(16) .
C1B H1B 0.9500 .
C1B C2B 1.4014(17) .
C1B C8B 1.3872(17) .
C2B H2B 0.9500 .
C2B C3B 1.3781(17) .
C3B C10B 1.4282(17) .
C3B C11B 1.4966(18) .
C4B C5B 1.3748(17) .
C4B C10B 1.4283(16) .
C4B C14B 1.4914(17) .
C5B H5B 0.9500 .
C5B C6B 1.3999(17) .
C6B H6B 0.9500 .
C6B C7B 1.3858(17) .
C7B C8B 1.4740(17) 2_576
C7B C9B 1.4269(16) .
C8B C7B 1.4741(17) 2_576
C8B C9B 1.4295(16) .
C9B C10B 1.4331(16) .
C12B H12A 0.9900 .
C12B H12B 0.9900 .
C12B C13B 1.505(2) .
C13B H13A 0.9800 .
C13B H13B 0.9800 .
C13B H13C 0.9800 .
C15B H15A 0.9900 .
C15B H15B 0.9900 .
C15B C16B 1.505(2) .
C16B H16A 0.9800 .
C16B H16B 0.9800 .
C16B H16C 0.9800 .
O1A C11A 1.2120(16) .
O2A C11A 1.3414(16) .
O2A C12A 1.4557(14) .
O3A C14A 1.2100(16) .
O4A C14A 1.3424(17) .
O4A C15A 1.4586(15) .
C1A H1A 0.9500 .
C1A C2A 1.3972(16) .
C1A C8A 1.3866(17) .
C2A H2A 0.9500 .
C2A C3A 1.3798(16) .
C3A C10A 1.4297(17) .
C3A C11A 1.4921(16) .
C4A C5A 1.3778(17) .
C4A C10A 1.4262(16) .
C4A C14A 1.4961(17) .
C5A H5A 0.9500 .
C5A C6A 1.3999(16) .
C6A H6A 0.9500 .
C6A C7A 1.3856(16) .
C7A C8A 1.4737(16) 2_656
C7A C9A 1.4297(16) .
C8A C7A 1.4738(16) 2_656
C8A C9A 1.4272(16) .
C9A C10A 1.4341(16) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C12A C13A 1.504(2) .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C15A H15C 0.9900 .
C15A H15D 0.9900 .
C15A C16A 1.508(2) .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
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 -2.4(2) . .
C1B C2B C3B C11B 167.66(12) . .
C1B C8B C9B C7B -179.51(12) . .
C1B C8B C9B C10B 0.71(19) . .
C2B C1B C8B C7B -178.74(12) . 2_576
C2B C1B C8B C9B 1.8(2) . .
C2B C3B C10B C4B -175.18(12) . .
C2B C3B C10B C9B 4.79(19) . .
C2B C3B C11B O1B -135.34(14) . .
C2B C3B C11B O2B 41.61(16) . .
C4B C5B C6B C7B -0.9(2) . .
C5B C4B C10B C3B -172.36(12) . .
C5B C4B C10B C9B 7.67(19) . .
C5B C4B C14B O3B -127.14(14) . .
C5B C4B C14B O4B 48.52(16) . .
C5B C6B C7B C8B -176.31(12) . 2_576
C5B C6B C7B C9B 4.80(19) . .
C6B C7B C9B C8B 177.86(12) . .
C6B C7B C9B C10B -2.36(18) . .
C7B C8B C9B C7B 1.0(2) 2_576 .
C7B C8B C9B C10B -178.74(11) 2_576 .
C7B C9B C10B C3B 176.27(11) . .
C7B C9B C10B C4B -3.75(18) . .
C8B C1B C2B C3B -1.0(2) . .
C8B C7B C9B C8B -1.0(2) 2_576 .
C8B C7B C9B C10B 178.74(11) 2_576 .
C8B C9B C10B C3B -3.95(18) . .
C8B C9B C10B C4B 176.03(11) . .
C10B C3B C11B O1B 34.55(19) . .
C10B C3B C11B O2B -148.50(12) . .
C10B C4B C5B C6B -5.5(2) . .
C10B C4B C14B O3B 43.56(19) . .
C10B C4B C14B O4B -140.78(12) . .
C11B O2B C12B C13B -90.41(15) . .
C11B C3B C10B C4B 15.24(19) . .
C11B C3B C10B C9B -164.79(11) . .
C12B O2B C11B O1B -0.32(18) . .
C12B O2B C11B C3B -177.25(10) . .
C14B O4B C15B C16B 171.53(13) . .
C14B C4B C5B C6B 165.40(12) . .
C14B C4B C10B C3B 17.20(19) . .
C14B C4B C10B C9B -162.78(12) . .
C15B O4B C14B O3B -3.96(18) . .
C15B O4B C14B C4B -179.61(11) . .
C1A C2A C3A C10A 4.9(2) . .
C1A C2A C3A C11A -167.91(12) . .
C1A C8A C9A C7A -176.70(11) . .
C1A C8A C9A C10A 2.80(18) . .
C2A C1A C8A C7A 176.48(12) . 2_656
C2A C1A C8A C9A -4.99(19) . .
C2A C3A C10A C4A 172.88(12) . .
C2A C3A C10A C9A -6.81(18) . .
C2A C3A C11A O1A 133.48(14) . .
C2A C3A C11A O2A -43.08(16) . .
C4A C5A C6A C7A -0.1(2) . .
C5A C4A C10A C3A 177.31(12) . .
C5A C4A C10A C9A -2.99(19) . .
C5A C4A C14A O3A -49.51(18) . .
C5A C4A C14A O4A 124.55(13) . .
C5A C6A C7A C8A 179.94(12) . 2_656
C5A C6A C7A C9A -0.1(2) . .
C6A C7A C9A C8A 178.26(12) . .
C6A C7A C9A C10A -1.24(18) . .
C7A C8A C9A C7A 1.84(19) 2_656 .
C7A C8A C9A C10A -178.67(11) 2_656 .
C7A C9A C10A C3A -177.52(11) . .
C7A C9A C10A C4A 2.77(18) . .
C8A C1A C2A C3A 1.2(2) . .
C8A C7A C9A C8A -1.83(19) 2_656 .
C8A C7A C9A C10A 178.68(11) 2_656 .
C8A C9A C10A C3A 2.99(18) . .
C8A C9A C10A C4A -176.72(11) . .
C10A C3A C11A O1A -39.1(2) . .
C10A C3A C11A O2A 144.36(12) . .
C10A C4A C5A C6A 1.7(2) . .
C10A C4A C14A O3A 136.75(14) . .
C10A C4A C14A O4A -49.19(17) . .
C11A O2A C12A C13A -173.86(12) . .
C11A C3A C10A C4A -14.8(2) . .
C11A C3A C10A C9A 165.53(12) . .
C12A O2A C11A O1A 0.43(18) . .
C12A O2A C11A C3A 176.98(10) . .
C14A O4A C15A C16A -179.94(11) . .
C14A C4A C5A C6A -172.42(12) . .
C14A C4A C10A C3A -9.3(2) . .
C14A C4A C10A C9A 170.37(12) . .
C15A O4A C14A O3A -4.44(18) . .
C15A O4A C14A C4A -178.44(10) . .
