#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:30:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178902 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/31/4113119.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_4113119
loop_
_publ_author_name
'Puhong Liao'
'Mikhail E. Itkis'
'Richard T. Oakley'
'Fook S. Tham'
'Robert C. Haddon'
_publ_section_title
;
 Light-Mediated C-C σ-Bond Driven Crystallization of a Phenalenyl Radical
 Dimer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14297
_journal_page_last               14302
_journal_paper_doi               10.1021/ja046243z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C84 H96 B2 N4 O4'
_chemical_formula_weight         1247.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.674(4)
_cell_angle_beta                 98.411(4)
_cell_angle_gamma                103.936(4)
_cell_formula_units_Z            1
_cell_length_a                   9.1350(15)
_cell_length_b                   12.826(2)
_cell_length_c                   15.925(3)
_cell_measurement_temperature    223(2)
_cell_volume                     1718.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22613
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.9660
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      0
_exptl_crystal_description       'thin needle frag.'
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0506
_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)+(0.0572P)²+1.0561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                3903
_reflns_number_total             5867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046243zsi20040628_100233.cif
_cod_data_source_block           rh35r21m
_cod_original_cell_volume        1718.2(5)
_cod_database_code               4113119
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3197(3) 0.4049(2) 0.29007(17) 0.0362(6) Uani 1 1 d . . .
O1 O 0.37405(17) 0.48793(13) 0.37850(10) 0.0383(4) Uani 1 1 d . . .
C1 C 0.2882(3) 0.54590(19) 0.41773(14) 0.0339(5) Uani 1 1 d . . .
C2 C 0.3620(3) 0.6322(2) 0.49714(15) 0.0383(6) Uani 1 1 d . . .
H2A H 0.4682 0.6470 0.5197 0.048(7) Uiso 1 1 calc R . .
C3 C 0.2798(3) 0.6935(2) 0.54081(15) 0.0396(6) Uani 1 1 d . . .
H3A H 0.3310 0.7515 0.5927 0.040(6) Uiso 1 1 calc R . .
C3A C 0.1188(3) 0.67234(19) 0.51008(15) 0.0361(5) Uani 1 1 d . . .
C4 C 0.0296(3) 0.7317(2) 0.55581(17) 0.0434(6) Uani 1 1 d . . .
H4A H 0.0787 0.7909 0.6073 0.048(7) Uiso 1 1 calc R . .
C5 C -0.1280(3) 0.7050(2) 0.52664(18) 0.0468(6) Uani 1 1 d . . .
H5A H -0.1858 0.7449 0.5585 0.053(8) Uiso 1 1 calc R . .
C6 C -0.2012(3) 0.6184(2) 0.44968(17) 0.0450(6) Uani 1 1 d . . .
H6A H -0.3089 0.6000 0.4302 0.054(8) Uiso 1 1 calc R . .
C6A C -0.1184(3) 0.5590(2) 0.40128(15) 0.0372(6) Uani 1 1 d . . .
C7 C -0.1903(3) 0.4684(2) 0.32282(16) 0.0435(6) Uani 1 1 d . . .
H7A H -0.2976 0.4508 0.3022 0.050(7) Uiso 1 1 calc R . .
C8 C -0.1121(3) 0.4071(2) 0.27704(16) 0.0420(6) Uani 1 1 d . . .
H8A H -0.1656 0.3481 0.2262 0.045(7) Uiso 1 1 calc R . .
C9 C 0.0534(3) 0.43117(19) 0.30528(15) 0.0349(5) Uani 1 1 d . . .
C9A C 0.1298(3) 0.52236(18) 0.38400(14) 0.0325(5) Uani 1 1 d . . .
C9B C 0.0443(3) 0.58546(19) 0.43120(15) 0.0337(5) Uani 1 1 d . . .
N9 N 0.1376(2) 0.37467(16) 0.26344(12) 0.0358(5) Uani 1 1 d . . .
C21 C 0.0670(3) 0.2768(2) 0.18496(15) 0.0415(6) Uani 1 1 d . . .
H21A H 0.1445 0.2670 0.1496 0.044(7) Uiso 1 1 calc R . .
H21B H -0.0175 0.2915 0.1484 0.035(6) Uiso 1 1 calc R . .
C22 C 0.0044(3) 0.1688(2) 0.20889(16) 0.0460(6) Uani 1 1 d . . .
H22A H 0.0733 0.1691 0.2623 0.058(8) Uiso 1 1 calc R . .
H22B H -0.0973 0.1665 0.2226 0.057(8) Uiso 1 1 calc R . .
C23 C -0.0104(3) 0.0641(2) 0.13582(17) 0.0448(6) Uani 1 1 d . . .
H23A H -0.0770 0.0648 0.0819 0.067(9) Uiso 1 1 calc R . .
H23B H 0.0918 0.0654 0.1232 0.061(8) Uiso 1 1 calc R . .
C24 C -0.0761(4) -0.0430(2) 0.1585(2) 0.0606(8) Uani 1 1 d D A .
H24A H -0.1782 -0.0438 0.1710 0.090(12) Uiso 1 1 calc R . .
H24B H -0.0097 -0.0428 0.2127 0.118(14) Uiso 1 1 calc R . .
C25 C -0.0922(5) -0.1494(2) 0.0876(3) 0.0907(13) Uani 1 1 d D . .
H25A H -0.1765 -0.1589 0.0382 0.109 Uiso 0.648(8) 1 calc PR A 1
H25B H 0.0032 -0.1419 0.0653 0.109 Uiso 0.648(8) 1 calc PR A 1
H25C H 0.0126 -0.1547 0.0858 0.109 Uiso 0.352(8) 1 calc PR A 2
H25D H -0.1337 -0.1385 0.0310 0.109 Uiso 0.352(8) 1 calc PR A 2
C26 C -0.1228(16) -0.2489(5) 0.1184(6) 0.160(5) Uani 0.648(8) 1 d PDU A 1
H26A H -0.2288 -0.2655 0.1275 0.192 Uiso 0.648(8) 1 calc PR A 1
H26B H -0.0535 -0.2317 0.1762 0.192 Uiso 0.648(8) 1 calc PR A 1
C27 C -0.1040(8) -0.3531(4) 0.0586(5) 0.113(3) Uani 0.648(8) 1 d PDU A 1
H27A H -0.0304 -0.3332 0.0220 0.136 Uiso 0.648(8) 1 calc PR A 1
H27B H -0.2033 -0.3992 0.0197 0.136 Uiso 0.648(8) 1 calc PR A 1
C28 C -0.0436(12) -0.4168(10) 0.1197(10) 0.240(8) Uani 0.648(8) 1 d PDU A 1
H28A H 0.0128 -0.4635 0.0894 0.360 Uiso 0.648(8) 1 calc PR A 1
H28B H -0.1299 -0.4635 0.1352 0.360 Uiso 0.648(8) 1 calc PR A 1
H28C H 0.0246 -0.3638 0.1730 0.360 Uiso 0.648(8) 1 calc PR A 1
C26D C -0.1873(10) -0.2630(7) 0.0895(7) 0.056(3) Uani 0.352(8) 1 d PDU A 2
H26C H -0.2912 -0.2595 0.0960 0.067 Uiso 0.352(8) 1 calc PR A 2
H26D H -0.1973 -0.3185 0.0332 0.067 Uiso 0.352(8) 1 calc PR A 2
C27D C -0.1152(14) -0.2994(10) 0.1639(8) 0.136(5) Uani 0.352(8) 1 d PDU A 2
H27C H -0.1922 -0.3591 0.1755 0.164 Uiso 0.352(8) 1 calc PR A 2
H27D H -0.0785 -0.2362 0.2177 0.164 Uiso 0.352(8) 1 calc PR A 2
C28D C 0.0179(15) -0.3413(16) 0.1406(12) 0.141(7) Uani 0.352(8) 1 d PDU A 2
H28D H 0.0999 -0.2796 0.1369 0.211 Uiso 0.352(8) 1 calc PR A 2
H28E H -0.0163 -0.3983 0.0839 0.211 Uiso 0.352(8) 1 calc PR A 2
H28F H 0.0560 -0.3731 0.1858 0.211 Uiso 0.352(8) 1 calc PR A 2
O11 O 0.36197(18) 0.30545(13) 0.29926(10) 0.0376(4) Uani 1 1 d . . .
C11 C 0.4214(2) 0.24618(19) 0.23780(14) 0.0326(5) Uani 1 1 d . . .
C12 C 0.4387(3) 0.1449(2) 0.24501(15) 0.0385(6) Uani 1 1 d . . .
H12A H 0.4112 0.1188 0.2926 0.039(7) Uiso 1 1 calc R . .
C13 C 0.4976(3) 0.0802(2) 0.18147(15) 0.0403(6) Uani 1 1 d . . .
H13A H 0.5089 0.0112 0.1874 0.047(7) Uiso 1 1 calc R . .
C13A C 0.5388(3) 0.1152(2) 0.11103(15) 0.0362(6) Uani 1 1 d . . .
C14 C 0.5776(3) 0.0391(2) 0.03439(15) 0.0396(6) Uani 1 1 d . . .
H14A H 0.6324 -0.0093 0.0578 0.041(7) Uiso 1 1 calc R . .
C15 C 0.6801(3) 0.1044(2) -0.01231(16) 0.0455(7) Uani 1 1 d . . .
H15A H 0.7448 0.0709 -0.0431 0.059(8) Uiso 1 1 calc R . .
C16 C 0.6816(3) 0.2087(2) -0.01118(16) 0.0448(6) Uani 1 1 d . . .
H16A H 0.7389 0.2437 -0.0464 0.054(8) Uiso 1 1 calc R . .
C16A C 0.5978(3) 0.2703(2) 0.04254(15) 0.0389(6) Uani 1 1 d . . .
C17 C 0.5918(3) 0.3755(2) 0.04200(16) 0.0452(6) Uani 1 1 d . . .
H17A H 0.6368 0.4074 0.0011 0.054(8) Uiso 1 1 calc R . .
C18 C 0.5222(3) 0.4381(2) 0.09913(16) 0.0430(6) Uani 1 1 d . . .
H18A H 0.5178 0.5090 0.0943 0.064(9) Uiso 1 1 calc R . .
C19 C 0.4591(3) 0.39665(19) 0.16327(14) 0.0346(5) Uani 1 1 d . . .
C19A C 0.4696(2) 0.28844(19) 0.16873(14) 0.0318(5) Uani 1 1 d . . .
C19B C 0.5327(2) 0.2229(2) 0.10660(14) 0.0340(5) Uani 1 1 d . . .
N19 N 0.3889(2) 0.45279(16) 0.22212(12) 0.0364(5) Uani 1 1 d . . .
C31 C 0.3706(3) 0.5613(2) 0.21626(17) 0.0447(6) Uani 1 1 d . . .
H31A H 0.2813 0.5729 0.2405 0.041(7) Uiso 1 1 calc R . .
H31B H 0.3486 0.5595 0.1537 0.042(7) Uiso 1 1 calc R . .
C32 C 0.5112(3) 0.6601(2) 0.26501(19) 0.0518(7) Uani 1 1 d . . .
H32A H 0.5351 0.6613 0.3273 0.060(8) Uiso 1 1 calc R . .
H32B H 0.6001 0.6501 0.2397 0.072(10) Uiso 1 1 calc R . .
C33 C 0.4869(5) 0.7714(2) 0.2597(2) 0.0739(10) Uani 1 1 d . . .
H33A H 0.3896 0.7763 0.2770 0.084(12) Uiso 1 1 calc R . .
H33B H 0.4769 0.7738 0.1981 0.094(12) Uiso 1 1 calc R . .
C34 C 0.6168(5) 0.8732(3) 0.3180(2) 0.0815(12) Uani 1 1 d . . .
H34A H 0.7144 0.8675 0.3014 0.16(2) Uiso 1 1 calc R . .
H34B H 0.5976 0.9408 0.3061 0.093(11) Uiso 1 1 calc R . .
C35 C 0.6344(5) 0.8863(2) 0.4157(2) 0.0701(9) Uani 1 1 d . . .
H35A H 0.6726 0.8257 0.4294 0.083(10) Uiso 1 1 calc R . .
H35B H 0.5325 0.8781 0.4304 0.118(16) Uiso 1 1 calc R . .
C36 C 0.7423(5) 0.9968(3) 0.4735(2) 0.0783(11) Uani 1 1 d . . .
H36A H 0.8435 1.0053 0.4577 0.112(15) Uiso 1 1 calc R . .
H36B H 0.7031 1.0570 0.4601 0.109(14) Uiso 1 1 calc R . .
C37 C 0.7644(7) 1.0118(3) 0.5716(2) 0.1008(15) Uani 1 1 d . . .
H37A H 0.6630 0.9996 0.5872 0.19(3) Uiso 1 1 calc R . .
H37B H 0.8094 0.9544 0.5859 0.132(16) Uiso 1 1 calc R . .
C38 C 0.8658(6) 1.1249(4) 0.6272(3) 0.1269(18) Uani 1 1 d . . .
H38A H 0.8721 1.1292 0.6893 0.190 Uiso 1 1 calc R . .
H38B H 0.8225 1.1824 0.6135 0.190 Uiso 1 1 calc R . .
H38C H 0.9684 1.1361 0.6148 0.190 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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
O11 B1 O1 106.46(19) .
O11 B1 N19 113.1(2) .
O1 B1 N19 110.3(2) .
O11 B1 N9 108.78(19) .
O1 B1 N9 108.77(19) .
N19 B1 N9 109.28(19) .
C1 O1 B1 124.20(18) .
O1 C1 C9A 122.1(2) .
O1 C1 C2 117.5(2) .
C9A C1 C2 120.4(2) .
C3 C2 C1 120.2(2) .
C2 C3 C3A 121.7(2) .
C4 C3A C9B 118.8(2) .
C4 C3A C3 122.9(2) .
C9B C3A C3 118.2(2) .
C5 C4 C3A 121.4(2) .
C4 C5 C6 119.6(2) .
C6A C6 C5 121.2(2) .
C6 C6A C9B 119.6(2) .
C6 C6A C7 122.6(2) .
C9B C6A C7 117.8(2) .
C8 C7 C6A 123.3(2) .
C7 C8 C9 120.7(2) .
N9 C9 C9A 118.6(2) .
N9 C9 C8 123.9(2) .
C9A C9 C8 117.4(2) .
C1 C9A C9B 118.9(2) .
C1 C9A C9 120.3(2) .
C9B C9A C9 120.7(2) .
C3A C9B C9A 120.5(2) .
C3A C9B C6A 119.3(2) .
C9A C9B C6A 120.1(2) .
C9 N9 C21 121.85(19) .
C9 N9 B1 124.38(19) .
C21 N9 B1 113.76(18) .
N9 C21 C22 112.95(19) .
C23 C22 C21 113.3(2) .
C24 C23 C22 113.4(2) .
C23 C24 C25 115.1(3) .
C26 C25 C24 113.5(4) .
C26 C25 C26D 25.2(5) .
C24 C25 C26D 122.3(5) .
C25 C26 C27 116.2(6) .
C26 C27 C28 106.3(7) .
C27D C26D C25 111.6(7) .
C26D C27D C28D 110.0(8) .
C11 O11 B1 122.25(18) .
O11 C11 C12 118.7(2) .
O11 C11 C19A 121.1(2) .
C12 C11 C19A 120.2(2) .
C11 C12 C13 120.2(2) .
C13A C13 C12 121.7(2) .
C13 C13A C19B 118.6(2) .
C13 C13A C14 122.3(2) .
C19B C13A C14 119.0(2) .
C15 C14 C13A 111.8(2) .
C15 C14 C14 109.6(2) 2_655
C13A C14 C14 110.0(2) 2_655
C16 C15 C14 121.6(2) .
C15 C16 C16A 122.3(2) .
C17 C16A C19B 118.3(2) .
C17 C16A C16 123.5(2) .
C19B C16A C16 117.8(2) .
C16A C17 C18 123.3(2) .
C19 C18 C17 120.7(2) .
N19 C19 C18 124.4(2) .
N19 C19 C19A 117.9(2) .
C18 C19 C19A 117.7(2) .
C11 C19A C19B 118.6(2) .
C11 C19A C19 120.5(2) .
C19B C19A C19 120.8(2) .
C13A C19B C19A 120.5(2) .
C13A C19B C16A 120.5(2) .
C19A C19B C16A 119.0(2) .
C19 N19 C31 119.4(2) .
C19 N19 B1 123.1(2) .
C31 N19 B1 117.35(19) .
N19 C31 C32 114.0(2) .
C33 C32 C31 112.6(2) .
C32 C33 C34 114.0(3) .
C35 C34 C33 114.3(3) .
C34 C35 C36 114.2(3) .
C37 C36 C35 115.5(3) .
C38 C37 C36 114.1(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O11 1.452(3) .
B1 O1 1.482(3) .
B1 N19 1.508(3) .
B1 N9 1.582(3) .
O1 C1 1.328(3) .
C1 C9A 1.400(3) .
C1 C2 1.417(3) .
C2 C3 1.359(3) .
C3 C3A 1.418(3) .
C3A C4 1.408(3) .
C3A C9B 1.416(3) .
C4 C5 1.378(4) .
C5 C6 1.393(4) .
C6 C6A 1.385(3) .
C6A C9B 1.423(3) .
C6A C7 1.431(3) .
C7 C8 1.345(3) .
C8 C9 1.448(3) .
C9 N9 1.323(3) .
C9 C9A 1.444(3) .
C9A C9B 1.420(3) .
N9 C21 1.478(3) .
C21 C22 1.525(3) .
C22 C23 1.517(3) .
C23 C24 1.509(4) .
C24 C25 1.512(4) .
C25 C26 1.453(6) .
C25 C26D 1.516(8) .
C26 C27 1.510(7) .
C27 C28 1.534(8) .
C26D C27D 1.496(9) .
C27D C28D 1.502(10) .
O11 C11 1.354(3) .
C11 C12 1.375(3) .
C11 C19A 1.416(3) .
C12 C13 1.406(3) .
C13 C13A 1.372(3) .
C13A C19B 1.413(3) .
C13A C14 1.516(3) .
C14 C15 1.501(4) .
C14 C14 1.599(4) 2_655
C15 C16 1.330(4) .
C16 C16A 1.451(3) .
C16A C17 1.366(4) .
C16A C19B 1.435(3) .
C17 C18 1.395(4) .
C18 C19 1.392(3) .
C19 N19 1.374(3) .
C19 C19A 1.436(3) .
C19A C19B 1.423(3) .
N19 C31 1.464(3) .
C31 C32 1.522(4) .
C32 C33 1.516(4) .
C33 C34 1.528(4) .
C34 C35 1.505(4) .
C35 C36 1.507(4) .
C36 C37 1.505(5) .
C37 C38 1.500(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
O11 B1 O1 C1 -131.8(2) . .
N19 B1 O1 C1 105.1(2) . .
N9 B1 O1 C1 -14.7(3) . .
B1 O1 C1 C9A 9.1(3) . .
B1 O1 C1 C2 -172.2(2) . .
O1 C1 C2 C3 -179.3(2) . .
C9A C1 C2 C3 -0.6(4) . .
C1 C2 C3 C3A 1.4(4) . .
C2 C3 C3A C4 177.5(2) . .
C2 C3 C3A C9B -0.7(3) . .
C9B C3A C4 C5 1.8(4) . .
C3 C3A C4 C5 -176.4(2) . .
C3A C4 C5 C6 -0.9(4) . .
C4 C5 C6 C6A -0.5(4) . .
C5 C6 C6A C9B 1.0(4) . .
C5 C6 C6A C7 178.9(2) . .
C6 C6A C7 C8 -177.3(3) . .
C9B C6A C7 C8 0.6(4) . .
C6A C7 C8 C9 -0.6(4) . .
C7 C8 C9 N9 -179.8(2) . .
C7 C8 C9 C9A 0.3(3) . .
O1 C1 C9A C9B 177.9(2) . .
C2 C1 C9A C9B -0.7(3) . .
O1 C1 C9A C9 1.4(3) . .
C2 C1 C9A C9 -177.2(2) . .
N9 C9 C9A C1 -3.5(3) . .
C8 C9 C9A C1 176.4(2) . .
N9 C9 C9A C9B -180.0(2) . .
C8 C9 C9A C9B -0.1(3) . .
C4 C3A C9B C9A -178.9(2) . .
C3 C3A C9B C9A -0.6(3) . .
C4 C3A C9B C6A -1.3(3) . .
C3 C3A C9B C6A 177.0(2) . .
C1 C9A C9B C3A 1.3(3) . .
C9 C9A C9B C3A 177.8(2) . .
C1 C9A C9B C6A -176.3(2) . .
C9 C9A C9B C6A 0.2(3) . .
C6 C6A C9B C3A -0.1(3) . .
C7 C6A C9B C3A -178.1(2) . .
C6 C6A C9B C9A 177.6(2) . .
C7 C6A C9B C9A -0.4(3) . .
C9A C9 N9 C21 177.0(2) . .
C8 C9 N9 C21 -2.9(4) . .
C9A C9 N9 B1 -4.2(3) . .
C8 C9 N9 B1 175.9(2) . .
O11 B1 N9 C9 128.0(2) . .
O1 B1 N9 C9 12.4(3) . .
N19 B1 N9 C9 -108.1(2) . .
O11 B1 N9 C21 -53.1(2) . .
O1 B1 N9 C21 -168.64(19) . .
N19 B1 N9 C21 70.9(2) . .
C9 N9 C21 C22 -82.8(3) . .
B1 N9 C21 C22 98.3(2) . .
N9 C21 C22 C23 -157.7(2) . .
C21 C22 C23 C24 -178.5(2) . .
C22 C23 C24 C25 -179.7(3) . .
C23 C24 C25 C26 167.1(6) . .
C23 C24 C25 C26D -166.1(5) . .
C24 C25 C26 C27 -166.5(7) . .
C26D C25 C26 C27 77.1(13) . .
C25 C26 C27 C28 146.1(9) . .
C26 C25 C26D C27D 7.7(12) . .
C24 C25 C26D C27D -68.6(9) . .
C25 C26D C27D C28D -77.4(13) . .
O1 B1 O11 C11 -137.77(19) . .
N19 B1 O11 C11 -16.5(3) . .
N9 B1 O11 C11 105.2(2) . .
B1 O11 C11 C12 -171.2(2) . .
B1 O11 C11 C19A 10.8(3) . .
O11 C11 C12 C13 178.9(2) . .
C19A C11 C12 C13 -3.0(3) . .
C11 C12 C13 C13A -0.1(3) . .
C12 C13 C13A C19B 4.9(3) . .
C12 C13 C13A C14 -169.9(2) . .
C13 C13A C14 C15 -155.7(2) . .
C19B C13A C14 C15 29.5(3) . .
C13 C13A C14 C14 82.3(3) . 2_655
C19B C13A C14 C14 -92.4(3) . 2_655
C13A C14 C15 C16 -25.8(3) . .
C14 C14 C15 C16 96.4(3) 2_655 .
C14 C15 C16 C16A 6.8(4) . .
C15 C16 C16A C17 -177.0(2) . .
C15 C16 C16A C19B 10.2(3) . .
C19B C16A C17 C18 -1.7(4) . .
C16 C16A C17 C18 -174.4(2) . .
C16A C17 C18 C19 2.5(4) . .
C17 C18 C19 N19 179.9(2) . .
C17 C18 C19 C19A 0.5(3) . .
O11 C11 C19A C19B 179.31(18) . .
C12 C11 C19A C19B 1.3(3) . .
O11 C11 C19A C19 1.2(3) . .
C12 C11 C19A C19 -176.8(2) . .
N19 C19 C19A C11 -5.6(3) . .
C18 C19 C19A C11 173.8(2) . .
N19 C19 C19A C19B 176.32(19) . .
C18 C19 C19A C19B -4.3(3) . .
C13 C13A C19B C19A -6.6(3) . .
C14 C13A C19B C19A 168.37(19) . .
C13 C13A C19B C16A 169.9(2) . .
C14 C13A C19B C16A -15.1(3) . .
C11 C19A C19B C13A 3.5(3) . .
C19 C19A C19B C13A -178.3(2) . .
C11 C19A C19B C16A -173.03(19) . .
C19 C19A C19B C16A 5.1(3) . .
C17 C16A C19B C13A -178.7(2) . .
C16 C16A C19B C13A -5.6(3) . .
C17 C16A C19B C19A -2.1(3) . .
C16 C16A C19B C19A 171.0(2) . .
C18 C19 N19 C31 3.1(3) . .
C19A C19 N19 C31 -177.57(19) . .
C18 C19 N19 B1 179.1(2) . .
C19A C19 N19 B1 -1.5(3) . .
O11 B1 N19 C19 11.9(3) . .
O1 B1 N19 C19 131.0(2) . .
N9 B1 N19 C19 -109.5(2) . .
O11 B1 N19 C31 -171.97(19) . .
O1 B1 N19 C31 -52.9(3) . .
N9 B1 N19 C31 66.7(2) . .
C19 N19 C31 C32 -85.0(3) . .
B1 N19 C31 C32 98.7(3) . .
N19 C31 C32 C33 -178.5(3) . .
C31 C32 C33 C34 172.2(3) . .
C32 C33 C34 C35 -64.3(5) . .
C33 C34 C35 C36 -169.6(4) . .
C34 C35 C36 C37 -179.1(4) . .
C35 C36 C37 C38 -176.9(4) . .
