#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:13:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178840 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/94/4109481.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_4109481
loop_
_publ_author_name
'Sushanta K. Pal'
'Mikhail E. Itkis'
'Fook S. Tham'
'Robert W. Reed'
'Richard T. Oakley'
'Bruno Donnadieu'
'Robert C. Haddon'
_publ_section_title
;
 Phenalenyl-Based Neutral Radical Molecular Conductors: Substituent
 Effects on Solid-State Structures and Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7163
_journal_page_last               7174
_journal_paper_doi               10.1021/ja070103i
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C84 H88 B2 N4 O4'
_chemical_formula_weight         1239.20
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7417(6)
_cell_length_b                   14.1192(5)
_cell_length_c                   25.9092(9)
_cell_measurement_reflns_used    5027
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.47
_cell_measurement_theta_min      2.32
_cell_volume                     6408.2(4)
_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      100(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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            50217
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9778
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+1.7355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                7121
_reflns_number_total             9778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070103isi20070327_094332.cif
_cod_data_source_block           rh89_0m
_cod_database_code               4109481
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
B1 B 0.12183(7) 0.97809(9) 0.08792(5) 0.0170(2) Uani 1 1 d . A .
O1 O 0.09633(5) 0.94139(6) 0.03454(3) 0.01906(17) Uani 1 1 d . . .
C1 C 0.10969(7) 0.85436(8) 0.01980(4) 0.0176(2) Uani 1 1 d . . .
C2 C 0.06618(7) 0.82074(9) -0.02742(4) 0.0214(2) Uani 1 1 d . . .
H2A H 0.0297 0.8610 -0.0474 0.025(4) Uiso 1 1 calc R . .
C3 C 0.07662(7) 0.73088(9) -0.04419(5) 0.0225(2) Uani 1 1 d . . .
H3A H 0.0460 0.7085 -0.0752 0.036(4) Uiso 1 1 calc R . .
C3A C 0.13275(7) 0.66983(9) -0.01606(5) 0.0202(2) Uani 1 1 d . . .
C4 C 0.14645(8) 0.57790(9) -0.03356(5) 0.0256(3) Uani 1 1 d . . .
H4A H 0.1159 0.5540 -0.0642 0.033(4) Uiso 1 1 calc R . .
C5 C 0.20362(8) 0.52197(9) -0.00678(5) 0.0278(3) Uani 1 1 d . . .
H5A H 0.2126 0.4604 -0.0193 0.037(4) Uiso 1 1 calc R . .
C6 C 0.24811(8) 0.55608(9) 0.03865(5) 0.0244(3) Uani 1 1 d . . .
H6A H 0.2875 0.5175 0.0568 0.029(4) Uiso 1 1 calc R . .
C6A C 0.23561(7) 0.64599(8) 0.05782(4) 0.0191(2) Uani 1 1 d . . .
C7 C 0.28156(7) 0.68465(9) 0.10355(5) 0.0196(2) Uani 1 1 d . . .
H7A H 0.3229 0.6480 0.1209 0.027(4) Uiso 1 1 calc R . .
C8 C 0.26857(7) 0.77099(8) 0.12296(4) 0.0189(2) Uani 1 1 d . . .
H8A H 0.3004 0.7930 0.1536 0.027(4) Uiso 1 1 calc R . .
C9 C 0.20707(6) 0.83038(8) 0.09789(4) 0.0162(2) Uani 1 1 d . . .
C9A C 0.16445(6) 0.79639(8) 0.04935(4) 0.0164(2) Uani 1 1 d . . .
C9B C 0.17735(7) 0.70409(8) 0.03042(4) 0.0177(2) Uani 1 1 d . . .
N1 N 0.18725(6) 0.91212(7) 0.11695(4) 0.01654(19) Uani 1 1 d . . .
O2 O 0.15553(5) 1.06981(6) 0.08184(3) 0.01955(18) Uani 1 1 d . . .
C11 C 0.13502(7) 1.14895(8) 0.10541(4) 0.0175(2) Uani 1 1 d . . .
C12 C 0.17248(7) 1.23224(9) 0.09751(5) 0.0217(2) Uani 1 1 d . . .
H12A H 0.2137 1.2319 0.0782 0.024(4) Uiso 1 1 calc R . .
C13 C 0.14939(7) 1.31733(9) 0.11822(5) 0.0221(2) Uani 1 1 d . . .
H13A H 0.1738 1.3748 0.1114 0.031(4) Uiso 1 1 calc R . .
C13A C 0.09175(7) 1.31916(8) 0.14840(5) 0.0189(2) Uani 1 1 d . . .
C14 C 0.05955(7) 1.40723(8) 0.16435(5) 0.0214(2) Uani 1 1 d . . .
H14A H 0.0781 1.4655 0.1530 0.028(4) Uiso 1 1 calc R . .
C15 C 0.00494(7) 1.40938(8) 0.19437(5) 0.0220(2) Uani 1 1 d . . .
H15 H -0.0187 1.4681 0.1998 0.028(4) Uiso 1 1 calc R . .
C16 C -0.02034(7) 1.32181(8) 0.21988(5) 0.0188(2) Uani 1 1 d . . .
H16 H -0.0768 1.3258 0.2191 0.023(4) Uiso 1 1 calc R . .
C16A C -0.00367(6) 1.23362(8) 0.19069(4) 0.0171(2) Uani 1 1 d . . .
C17 C -0.04276(6) 1.15022(8) 0.19497(4) 0.0185(2) Uani 1 1 d . . .
H17A H -0.0836 1.1503 0.2147 0.024(4) Uiso 1 1 calc R . .
C18 C -0.02499(7) 1.06531(8) 0.17153(4) 0.0184(2) Uani 1 1 d . . .
H18A H -0.0540 1.0100 0.1756 0.021(4) Uiso 1 1 calc R . .
C19 C 0.03472(6) 1.06069(8) 0.14234(4) 0.0161(2) Uani 1 1 d . A .
C19A C 0.07594(6) 1.14668(8) 0.13667(4) 0.0159(2) Uani 1 1 d . . .
C19B C 0.05576(6) 1.23282(8) 0.15975(4) 0.0163(2) Uani 1 1 d . . .
N2 N 0.05552(5) 0.98000(7) 0.11818(4) 0.01695(19) Uani 1 1 d . . .
C21 C 0.22422(7) 0.95275(8) 0.16796(4) 0.0177(2) Uani 1 1 d . . .
H21A H 0.1906 1.0066 0.1750 0.018(3) Uiso 1 1 calc R . .
C22 C 0.30117(7) 0.99833(9) 0.16270(5) 0.0210(2) Uani 1 1 d . . .
H22A H 0.3355 0.9489 0.1524 0.024(4) Uiso 1 1 calc R . .
H22B H 0.2930 1.0459 0.1343 0.022(4) Uiso 1 1 calc R . .
C23 C 0.34059(7) 1.04646(10) 0.21283(5) 0.0241(3) Uani 1 1 d . . .
H23A H 0.3503 0.9976 0.2405 0.028(4) Uiso 1 1 calc R . .
H23B H 0.3909 1.0700 0.2064 0.039(5) Uiso 1 1 calc R . .
C24 C 0.29858(8) 1.12867(10) 0.23395(5) 0.0277(3) Uani 1 1 d . . .
H24A H 0.2837 1.1740 0.2050 0.042(5) Uiso 1 1 calc R . .
H24B H 0.3352 1.1617 0.2608 0.041(5) Uiso 1 1 calc R . .
C25 C 0.22708(7) 1.10577(9) 0.25809(5) 0.0252(3) Uani 1 1 d . . .
H25A H 0.1828 1.1031 0.2296 0.033(4) Uiso 1 1 calc R . .
H25B H 0.2181 1.1587 0.2814 0.030(4) Uiso 1 1 calc R . .
C26 C 0.22931(8) 1.01298(10) 0.28951(5) 0.0261(3) Uani 1 1 d . . .
H26A H 0.2834 0.9965 0.3019 0.027(4) Uiso 1 1 calc R . .
H26B H 0.2050 1.0246 0.3208 0.039(5) Uiso 1 1 calc R . .
C27 C 0.19025(8) 0.92746(10) 0.26031(5) 0.0254(3) Uani 1 1 d . . .
H27A H 0.1371 0.9459 0.2463 0.029(4) Uiso 1 1 calc R . .
H27B H 0.1876 0.8765 0.2862 0.028(4) Uiso 1 1 calc R . .
C28 C 0.22578(7) 0.88523(9) 0.21512(4) 0.0219(2) Uani 1 1 d . . .
H28A H 0.1980 0.8265 0.2031 0.020(4) Uiso 1 1 calc R . .
H28B H 0.2794 0.8678 0.2283 0.027(4) Uiso 1 1 calc R . .
C31 C 0.0081(2) 0.8913(3) 0.11301(19) 0.0145(7) Uani 0.766(5) 1 d PDU A 1
H31A H 0.0362 0.8445 0.0942 0.010(4) Uiso 0.766(5) 1 calc PR A 1
C32 C -0.06780(17) 0.9115(2) 0.07672(11) 0.0217(5) Uani 0.766(5) 1 d PDU A 1
H32A H -0.0911 0.9686 0.0897 0.028(5) Uiso 0.766(5) 1 calc PR A 1
H32B H -0.0564 0.9263 0.0414 0.035(6) Uiso 0.766(5) 1 calc PR A 1
C33 C -0.12660(12) 0.83125(13) 0.07175(10) 0.0276(5) Uani 0.766(5) 1 d PDU A 1
H33A H -0.1750 0.8555 0.0518 0.037(6) Uiso 0.766(5) 1 calc PR A 1
H33B H -0.1365 0.8151 0.1073 0.027(5) Uiso 0.766(5) 1 calc PR A 1
C34 C -0.1057(3) 0.7398(3) 0.04544(16) 0.0322(8) Uani 0.766(5) 1 d PDU A 1
H34A H -0.0960 0.7562 0.0099 0.045(7) Uiso 0.766(5) 1 calc PR A 1
H34B H -0.1509 0.6977 0.0412 0.049(7) Uiso 0.766(5) 1 calc PR A 1
C35 C -0.0370(2) 0.6826(4) 0.07250(13) 0.0279(7) Uani 0.766(5) 1 d PDU A 1
H35A H 0.0104 0.7139 0.0658 0.041(7) Uiso 0.766(5) 1 calc PR A 1
H35B H -0.0386 0.6187 0.0566 0.027(5) Uiso 0.766(5) 1 calc PR A 1
C36 C -0.03371(17) 0.67175(16) 0.13224(10) 0.0317(5) Uani 0.766(5) 1 d PDU A 1
H36A H -0.0860 0.6807 0.1403 0.035(6) Uiso 0.766(5) 1 calc PR A 1
H36B H -0.0183 0.6059 0.1419 0.049(7) Uiso 0.766(5) 1 calc PR A 1
C37 C 0.02011(16) 0.73903(14) 0.16752(8) 0.0303(5) Uani 0.766(5) 1 d PDU A 1
H37A H 0.0230 0.7169 0.2040 0.046(7) Uiso 0.766(5) 1 calc PR A 1
H37B H 0.0718 0.7323 0.1581 0.030(5) Uiso 0.766(5) 1 calc PR A 1
C38 C 0.00025(17) 0.8453(2) 0.16621(14) 0.0211(6) Uani 0.766(5) 1 d PDU A 1
H38A H 0.0346 0.8782 0.1944 0.031(6) Uiso 0.766(5) 1 calc PR A 1
H38B H -0.0528 0.8534 0.1729 0.025(5) Uiso 0.766(5) 1 calc PR A 1
C31D C 0.0101(8) 0.8972(12) 0.1215(6) 0.022(3) Uani 0.234(5) 1 d PDU A 2
H31B H 0.0324 0.8540 0.0973 0.026 Uiso 0.234(5) 1 calc PR A 2
C32D C -0.0738(6) 0.9017(7) 0.0936(3) 0.0240(18) Uani 0.234(5) 1 d PDU A 2
H32C H -0.1067 0.8918 0.1206 0.029 Uiso 0.234(5) 1 calc PR A 2
H32D H -0.0832 0.9671 0.0804 0.029 Uiso 0.234(5) 1 calc PR A 2
C33D C -0.1023(4) 0.8353(5) 0.0485(3) 0.0310(16) Uani 0.234(5) 1 d PDU A 2
H33C H -0.0707 0.8458 0.0208 0.037 Uiso 0.234(5) 1 calc PR A 2
H33D H -0.1552 0.8540 0.0340 0.037 Uiso 0.234(5) 1 calc PR A 2
C34D C -0.1023(10) 0.7296(9) 0.0600(6) 0.041(3) Uani 0.234(5) 1 d PDU A 2
H34C H -0.1356 0.7189 0.0868 0.049 Uiso 0.234(5) 1 calc PR A 2
H34D H -0.1265 0.6970 0.0278 0.049 Uiso 0.234(5) 1 calc PR A 2
C35D C -0.0275(11) 0.6818(13) 0.0785(6) 0.054(4) Uani 0.234(5) 1 d PDU A 2
H35C H -0.0302 0.6181 0.0624 0.064 Uiso 0.234(5) 1 calc PR A 2
H35D H 0.0120 0.7175 0.0636 0.064 Uiso 0.234(5) 1 calc PR A 2
C36D C 0.0013(6) 0.6691(6) 0.1349(4) 0.041(2) Uani 0.234(5) 1 d PDU A 2
H36C H 0.0577 0.6654 0.1397 0.049 Uiso 0.234(5) 1 calc PR A 2
H36D H -0.0176 0.6075 0.1460 0.049 Uiso 0.234(5) 1 calc PR A 2
C37D C -0.0203(5) 0.7445(5) 0.1708(3) 0.0343(16) Uani 0.234(5) 1 d PDU A 2
H37C H -0.0129 0.7185 0.2068 0.041 Uiso 0.234(5) 1 calc PR A 2
H37D H -0.0754 0.7581 0.1607 0.041 Uiso 0.234(5) 1 calc PR A 2
C38D C 0.0231(6) 0.8376(8) 0.1719(5) 0.027(2) Uani 0.234(5) 1 d PDU A 2
H38C H 0.0783 0.8235 0.1806 0.032 Uiso 0.234(5) 1 calc PR A 2
H38D H 0.0091 0.8767 0.2006 0.032 Uiso 0.234(5) 1 calc PR A 2
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
O2 B1 O1 106.41(9) .
O2 B1 N2 114.17(9) .
O1 B1 N2 110.05(9) .
O2 B1 N1 107.12(9) .
O1 B1 N1 109.32(9) .
N2 B1 N1 109.63(9) .
C1 O1 B1 123.68(9) .
O1 C1 C9A 121.78(10) .
O1 C1 C2 117.54(10) .
C9A C1 C2 120.68(11) .
C3 C2 C1 120.18(11) .
C2 C3 C3A 121.24(11) .
C4 C3A C9B 119.10(11) .
C4 C3A C3 122.30(11) .
C9B C3A C3 118.58(11) .
C5 C4 C3A 121.02(12) .
C4 C5 C6 119.88(12) .
C6A C6 C5 120.97(12) .
C6 C6A C9B 119.52(11) .
C6 C6A C7 122.61(11) .
C9B C6A C7 117.82(10) .
C8 C7 C6A 122.80(11) .
C7 C8 C9 121.12(11) .
N1 C9 C9A 118.77(10) .
N1 C9 C8 124.33(10) .
C9A C9 C8 116.90(10) .
C1 C9A C9B 118.80(10) .
C1 C9A C9 120.26(10) .
C9B C9A C9 120.93(10) .
C3A C9B C6A 119.49(10) .
C3A C9B C9A 120.44(11) .
C6A C9B C9A 120.07(10) .
C9 N1 C21 124.00(9) .
C9 N1 B1 123.62(9) .
C21 N1 B1 112.37(9) .
C11 O2 B1 123.11(9) .
O2 C11 C12 117.83(10) .
O2 C11 C19A 120.95(10) .
C12 C11 C19A 121.22(10) .
C11 C12 C13 119.71(11) .
C13A C13 C12 121.29(11) .
C13 C13A C19B 119.70(11) .
C13 C13A C14 122.37(11) .
C19B C13A C14 117.54(10) .
C15 C14 C13A 122.58(11) .
C14 C15 C16 122.13(11) .
C15 C16 C16A 111.23(10) .
C15 C16 C16 107.86(8) 2
C16A C16 C16 113.05(8) 2
C17 C16A C19B 117.73(10) .
C17 C16A C16 121.51(10) .
C19B C16A C16 120.69(10) .
C16A C17 C18 122.99(10) .
C19 C18 C17 121.07(10) .
N2 C19 C18 124.41(10) .
N2 C19 C19A 118.34(10) .
C18 C19 C19A 117.24(10) .
C11 C19A C19B 118.43(10) .
C11 C19A C19 120.67(10) .
C19B C19A C19 120.81(10) .
C16A C19B C19A 120.07(10) .
C16A C19B C13A 120.32(10) .
C19A C19B C13A 119.44(10) .
C19 N2 C31D 117.0(8) .
C19 N2 C31 122.9(2) .
C31D N2 C31 8.6(9) .
C19 N2 B1 122.41(9) .
C31D N2 B1 120.5(8) .
C31 N2 B1 114.1(2) .
N1 C21 C22 110.76(9) .
N1 C21 C28 114.37(10) .
C22 C21 C28 115.08(10) .
C23 C22 C21 113.78(10) .
C24 C23 C22 117.23(11) .
C23 C24 C25 117.89(11) .
C24 C25 C26 116.17(11) .
C27 C26 C25 115.98(11) .
C26 C27 C28 118.34(11) .
C27 C28 C21 113.89(10) .
N2 C31 C32 108.8(3) .
N2 C31 C38 113.4(3) .
C32 C31 C38 115.3(3) .
C33 C32 C31 115.6(2) .
C32 C33 C34 116.8(3) .
C33 C34 C35 118.1(3) .
C34 C35 C36 114.2(3) .
C37 C36 C35 117.0(3) .
C38 C37 C36 118.0(2) .
C37 C38 C31 112.0(3) .
N2 C31D C38D 119.2(11) .
N2 C31D C32D 116.6(10) .
C38D C31D C32D 114.9(10) .
C33D C32D C31D 120.7(10) .
C32D C33D C34D 117.7(9) .
C35D C34D C33D 118.4(14) .
C36D C35D C34D 121.3(13) .
C35D C36D C37D 116.3(9) .
C36D C37D C38D 116.5(9) .
C37D C38D C31D 116.7(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O2 1.4454(15) .
B1 O1 1.4790(15) .
B1 N2 1.5137(15) .
B1 N1 1.5825(16) .
O1 C1 1.3194(14) .
C1 C9A 1.4014(16) .
C1 C2 1.4209(16) .
C2 C3 1.3632(18) .
C3 C3A 1.4268(17) .
C3A C4 1.4086(17) .
C3A C9B 1.4172(16) .
C4 C5 1.3823(19) .
C5 C6 1.3949(19) .
C6 C6A 1.3936(17) .
C6A C9B 1.4187(16) .
C6A C7 1.4354(17) .
C7 C8 1.3522(16) .
C8 C9 1.4461(16) .
C9 N1 1.3245(14) .
C9 C9A 1.4431(15) .
C9A C9B 1.4237(16) .
N1 C21 1.4938(14) .
O2 C11 1.3506(14) .
C11 C12 1.3819(16) .
C11 C19A 1.4230(16) .
C12 C13 1.4031(17) .
C13 C13A 1.3823(17) .
C13A C19B 1.4283(16) .
C13A C14 1.4555(16) .
C14 C15 1.3355(17) .
C15 C16 1.5035(16) .
C16 C16A 1.5102(16) .
C16 C16 1.612(2) 2
C16A C17 1.3800(16) .
C16A C19B 1.4222(16) .
C17 C18 1.4021(16) .
C18 C19 1.3972(15) .
C19 N2 1.3783(14) .
C19 C19A 1.4368(15) .
C19A C19B 1.4258(15) .
N2 C31D 1.430(15) .
N2 C31 1.503(4) .
C21 C22 1.5349(17) .
C21 C28 1.5465(17) .
C22 C23 1.5330(17) .
C23 C24 1.5269(18) .
C24 C25 1.5349(19) .
C25 C26 1.5396(19) .
C26 C27 1.5311(18) .
C27 C28 1.5352(17) .
C31 C32 1.542(4) .
C31 C38 1.550(4) .
C32 C33 1.531(3) .
C33 C34 1.533(4) .
C34 C35 1.536(4) .
C35 C36 1.547(4) .
C36 C37 1.541(4) .
C37 C38 1.541(3) .
C31D C38D 1.540(13) .
C31D C32D 1.551(12) .
C32D C33D 1.519(10) .
C33D C34D 1.522(13) .
C34D C35D 1.499(14) .
C35D C36D 1.480(13) .
C36D C37D 1.503(11) .
C37D C38D 1.521(12) .
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
O2 B1 O1 C1 133.54(10) . .
N2 B1 O1 C1 -102.28(12) . .
N1 B1 O1 C1 18.18(14) . .
B1 O1 C1 C9A -15.69(16) . .
B1 O1 C1 C2 164.14(10) . .
O1 C1 C2 C3 -178.96(11) . .
C9A C1 C2 C3 0.87(18) . .
C1 C2 C3 C3A -2.17(18) . .
C2 C3 C3A C4 -177.73(12) . .
C2 C3 C3A C9B 0.73(18) . .
C9B C3A C4 C5 -1.49(19) . .
C3 C3A C4 C5 176.96(12) . .
C3A C4 C5 C6 0.8(2) . .
C4 C5 C6 C6A 0.3(2) . .
C5 C6 C6A C9B -0.72(18) . .
C5 C6 C6A C7 -178.15(12) . .
C6 C6A C7 C8 -178.49(12) . .
C9B C6A C7 C8 4.04(17) . .
C6A C7 C8 C9 -0.65(18) . .
C7 C8 C9 N1 174.36(11) . .
C7 C8 C9 C9A -4.67(16) . .
O1 C1 C9A C9B -178.34(10) . .
C2 C1 C9A C9B 1.84(17) . .
O1 C1 C9A C9 1.30(17) . .
C2 C1 C9A C9 -178.53(10) . .
N1 C9 C9A C1 7.97(16) . .
C8 C9 C9A C1 -172.94(10) . .
N1 C9 C9A C9B -172.40(10) . .
C8 C9 C9A C9B 6.69(16) . .
C4 C3A C9B C6A 1.10(17) . .
C3 C3A C9B C6A -177.41(11) . .
C4 C3A C9B C9A -179.46(11) . .
C3 C3A C9B C9A 2.03(17) . .
C6 C6A C9B C3A -0.02(17) . .
C7 C6A C9B C3A 177.54(10) . .
C6 C6A C9B C9A -179.46(11) . .
C7 C6A C9B C9A -1.90(16) . .
C1 C9A C9B C3A -3.27(16) . .
C9 C9A C9B C3A 177.10(10) . .
C1 C9A C9B C6A 176.17(10) . .
C9 C9A C9B C6A -3.47(17) . .
C9A C9 N1 C21 176.95(10) . .
C8 C9 N1 C21 -2.06(17) . .
C9A C9 N1 B1 -3.42(16) . .
C8 C9 N1 B1 177.56(10) . .
O2 B1 N1 C9 -123.41(11) . .
O1 B1 N1 C9 -8.50(15) . .
N2 B1 N1 C9 112.22(12) . .
O2 B1 N1 C21 56.25(11) . .
O1 B1 N1 C21 171.16(9) . .
N2 B1 N1 C21 -68.12(12) . .
O1 B1 O2 C11 127.93(10) . .
N2 B1 O2 C11 6.34(15) . .
N1 B1 O2 C11 -115.22(11) . .
B1 O2 C11 C12 178.65(11) . .
B1 O2 C11 C19A -2.29(16) . .
O2 C11 C12 C13 175.55(11) . .
C19A C11 C12 C13 -3.50(18) . .
C11 C12 C13 C13A 2.78(19) . .
C12 C13 C13A C19B 1.25(18) . .
C12 C13 C13A C14 -171.38(11) . .
C13 C13A C14 C15 -178.63(12) . .
C19B C13A C14 C15 8.60(18) . .
C13A C14 C15 C16 8.23(19) . .
C14 C15 C16 C16A -24.08(16) . .
C14 C15 C16 C16 100.43(14) . 2
C15 C16 C16A C17 -157.93(11) . .
C16 C16 C16A C17 80.54(15) 2 .
C15 C16 C16A C19B 25.16(15) . .
C16 C16 C16A C19B -96.36(13) 2 .
C19B C16A C17 C18 1.81(17) . .
C16 C16A C17 C18 -175.18(11) . .
C16A C17 C18 C19 0.41(18) . .
C17 C18 C19 N2 -179.97(10) . .
C17 C18 C19 C19A -1.09(16) . .
O2 C11 C19A C19B -178.81(10) . .
C12 C11 C19A C19B 0.21(17) . .
O2 C11 C19A C19 -2.29(16) . .
C12 C11 C19A C19 176.73(11) . .
N2 C19 C19A C11 2.07(16) . .
C18 C19 C19A C11 -176.88(10) . .
N2 C19 C19A C19B 178.50(10) . .
C18 C19 C19A C19B -0.45(16) . .
C17 C16A C19B C19A -3.30(16) . .
C16 C16A C19B C19A 173.72(10) . .
C17 C16A C19B C13A 172.08(10) . .
C16 C16A C19B C13A -10.91(16) . .
C11 C19A C19B C16A 179.19(10) . .
C19 C19A C19B C16A 2.68(16) . .
C11 C19A C19B C13A 3.77(16) . .
C19 C19A C19B C13A -172.73(10) . .
C13 C13A C19B C16A -179.92(11) . .
C14 C13A C19B C16A -6.94(16) . .
C13 C13A C19B C19A -4.52(17) . .
C14 C13A C19B C19A 168.46(10) . .
C18 C19 N2 C31D 3.1(6) . .
C19A C19 N2 C31D -175.8(6) . .
C18 C19 N2 C31 10.4(2) . .
C19A C19 N2 C31 -168.44(19) . .
C18 C19 N2 B1 -178.65(11) . .
C19A C19 N2 B1 2.49(15) . .
O2 B1 N2 C19 -6.46(15) . .
O1 B1 N2 C19 -126.02(11) . .
N1 B1 N2 C19 113.70(11) . .
O2 B1 N2 C31D 171.7(6) . .
O1 B1 N2 C31D 52.2(6) . .
N1 B1 N2 C31D -68.1(6) . .
O2 B1 N2 C31 165.19(18) . .
O1 B1 N2 C31 45.6(2) . .
N1 B1 N2 C31 -74.64(19) . .
C9 N1 C21 C22 78.20(13) . .
B1 N1 C21 C22 -101.46(11) . .
C9 N1 C21 C28 -53.82(14) . .
B1 N1 C21 C28 126.52(10) . .
N1 C21 C22 C23 176.83(10) . .
C28 C21 C22 C23 -51.52(14) . .
C21 C22 C23 C24 -61.41(15) . .
C22 C23 C24 C25 70.85(16) . .
C23 C24 C25 C26 36.62(16) . .
C24 C25 C26 C27 -97.84(13) . .
C25 C26 C27 C28 67.60(15) . .
C26 C27 C28 C21 -65.17(15) . .
N1 C21 C28 C27 -125.27(11) . .
C22 C21 C28 C27 104.82(12) . .
C19 N2 C31 C32 66.1(4) . .
C31D N2 C31 C32 115(5) . .
B1 N2 C31 C32 -105.5(3) . .
C19 N2 C31 C38 -63.6(4) . .
C31D N2 C31 C38 -14(5) . .
B1 N2 C31 C38 124.8(3) . .
N2 C31 C32 C33 -173.9(3) . .
C38 C31 C32 C33 -45.1(5) . .
C31 C32 C33 C34 -65.9(4) . .
C32 C33 C34 C35 64.2(5) . .
C33 C34 C35 C36 43.8(5) . .
C34 C35 C36 C37 -99.4(4) . .
C35 C36 C37 C38 67.3(4) . .
C36 C37 C38 C31 -67.7(4) . .
N2 C31 C38 C37 -129.2(3) . .
C32 C31 C38 C37 104.4(4) . .
C19 N2 C31D C38D -79.6(14) . .
C31 N2 C31D C38D 146(6) . .
B1 N2 C31D C38D 102.1(14) . .
C19 N2 C31D C32D 65.4(14) . .
C31 N2 C31D C32D -69(5) . .
B1 N2 C31D C32D -112.9(12) . .
N2 C31D C32D C33D 117.2(14) . .
C38D C31D C32D C33D -96.3(15) . .
C31D C32D C33D C34D 63.5(15) . .
C32D C33D C34D C35D -62.5(17) . .
C33D C34D C35D C36D 94.1(19) . .
C34D C35D C36D C37D -32(2) . .
C35D C36D C37D C38D -76.3(15) . .
C36D C37D C38D C31D 66.4(15) . .
N2 C31D C38D C37D -173.1(11) . .
C32D C31D C38D C37D 41.3(19) . .
