#------------------------------------------------------------------------------
#$Date: 2018-09-04 17:51:31 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102880.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_7102880
loop_
_publ_author_name
'Ikeda, Chusaku'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Self-assembled cyclic boron-dipyrrin oligomers
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   6
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              721
_journal_page_last               723
_journal_paper_doi               10.1039/b716453j
_journal_year                    2008
_chemical_formula_moiety         'C108 H68 B4 N8 O8, 4(C6 H6), 2(C4 H8 O2)'
_chemical_formula_sum            'C140 H108 B4 N8 O12'
_chemical_formula_weight         2137.58
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.870(5)
_cell_length_b                   27.870(5)
_cell_length_c                   28.442(6)
_cell_measurement_temperature    120(2)
_cell_volume                     22092(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mac Science DIP-2030'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            78962
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             8960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.1038
_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)+(0.1882P)²+17.3243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2736
_refine_ls_wR_factor_ref         0.3183
_reflns_number_gt                5558
_reflns_number_total             9697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716453j.txt
_cod_data_source_block           4mer
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               7102880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
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
C1 C 0.81527(16) 0.17907(16) 0.04454(15) 0.0547(11) Uani 1 1 d . . .
C2 C 0.81326(19) 0.21169(17) 0.00743(17) 0.0649(13) Uani 1 1 d . . .
H1 H 0.8088 0.2038 -0.0248 0.078 Uiso 1 1 calc R . .
C3 C 0.81885(18) 0.25689(18) 0.02523(16) 0.0610(12) Uani 1 1 d . . .
H2 H 0.8187 0.2860 0.0079 0.073 Uiso 1 1 calc R . .
C4 C 0.82486(15) 0.25222(16) 0.07380(15) 0.0513(11) Uani 1 1 d . . .
C5 C 0.83159(14) 0.28791(15) 0.10795(15) 0.0482(10) Uani 1 1 d . . .
C6 C 0.83778(15) 0.27470(16) 0.15481(15) 0.0497(10) Uani 1 1 d . . .
C7 C 0.83748(18) 0.30422(17) 0.19479(16) 0.0607(12) Uani 1 1 d . . .
H3 H 0.8375 0.3383 0.1952 0.073 Uiso 1 1 calc R . .
C8 C 0.8372(2) 0.27424(17) 0.23319(17) 0.0664(13) Uani 1 1 d . . .
H4 H 0.8366 0.2838 0.2652 0.080 Uiso 1 1 calc R . .
C9 C 0.83781(16) 0.22690(16) 0.21632(15) 0.0528(11) Uani 1 1 d . . .
C10 C 0.80821(17) 0.12708(17) 0.03883(15) 0.0559(12) Uani 1 1 d . . .
C11 C 0.77300(18) 0.10136(17) 0.06396(17) 0.0592(12) Uani 1 1 d . . .
H5 H 0.7544 0.1170 0.0874 0.071 Uiso 1 1 calc R . .
C12 C 0.76569(18) 0.05342(17) 0.05441(17) 0.0619(13) Uani 1 1 d . . .
H6 H 0.7420 0.0363 0.0715 0.074 Uiso 1 1 calc R . .
C13 C 0.79212(19) 0.02990(19) 0.02058(18) 0.0661(13) Uani 1 1 d . . .
H7 H 0.7867 -0.0032 0.0145 0.079 Uiso 1 1 calc R . .
C14 C 0.82647(19) 0.05468(19) -0.00445(19) 0.0691(14) Uani 1 1 d . . .
H8 H 0.8450 0.0384 -0.0276 0.083 Uiso 1 1 calc R . .
C15 C 0.83425(18) 0.10295(18) 0.00378(16) 0.0631(13) Uani 1 1 d . . .
H9 H 0.8573 0.1199 -0.0144 0.076 Uiso 1 1 calc R . .
C16 C 0.83565(17) 0.18378(16) 0.24696(14) 0.0540(11) Uani 1 1 d . . .
C17 C 0.87491(18) 0.15386(17) 0.25403(15) 0.0577(12) Uani 1 1 d . . .
H10 H 0.9038 0.1592 0.2371 0.069 Uiso 1 1 calc R . .
C18 C 0.8719(2) 0.11635(18) 0.28580(16) 0.0649(13) Uani 1 1 d . . .
H11 H 0.8989 0.0961 0.2909 0.078 Uiso 1 1 calc R . .
C19 C 0.8300(2) 0.10831(18) 0.31007(16) 0.0670(14) Uani 1 1 d . . .
H12 H 0.8279 0.0821 0.3314 0.080 Uiso 1 1 calc R . .
C20 C 0.7908(2) 0.13784(19) 0.30374(17) 0.0678(13) Uani 1 1 d . . .
H13 H 0.7621 0.1325 0.3210 0.081 Uiso 1 1 calc R . .
C21 C 0.79375(19) 0.17508(18) 0.27227(17) 0.0637(13) Uani 1 1 d . . .
H14 H 0.7667 0.1953 0.2677 0.076 Uiso 1 1 calc R . .
N1 N 0.82277(13) 0.20337(13) 0.08563(12) 0.0495(9) Uani 1 1 d . . .
N2 N 0.83845(12) 0.22706(12) 0.16887(12) 0.0484(9) Uani 1 1 d . . .
C22 C 0.82681(15) 0.33909(16) 0.09522(14) 0.0486(10) Uani 1 1 d . . .
C23 C 0.78299(16) 0.35651(17) 0.07668(15) 0.0545(11) Uani 1 1 d . . .
H15 H 0.7577 0.3345 0.0707 0.065 Uiso 1 1 calc R . .
C24 C 0.77599(16) 0.40411(17) 0.06708(16) 0.0554(11) Uani 1 1 d . . .
H16 H 0.7456 0.4145 0.0558 0.067 Uiso 1 1 calc R . .
C25 C 0.81265(16) 0.43785(16) 0.07353(14) 0.0516(11) Uani 1 1 d . . .
H17 H 0.8078 0.4709 0.0667 0.062 Uiso 1 1 calc R . .
C26 C 0.85578(15) 0.42140(16) 0.09001(14) 0.0475(10) Uani 1 1 d . . .
C27 C 0.86290(15) 0.37309(15) 0.10170(13) 0.0460(10) Uani 1 1 d . . .
O1 O 0.90807(10) 0.36570(10) 0.11789(9) 0.0477(7) Uani 1 1 d . . .
O2 O 0.89690(10) 0.44670(10) 0.09765(10) 0.0494(7) Uani 1 1 d . . .
B1 B 0.93328(18) 0.41287(17) 0.11501(16) 0.0470(11) Uani 1 1 d . . .
C28 C 0.3507(2) 0.77915(18) 0.21663(17) 0.0764(16) Uani 1 1 d . . .
C29 C 0.3430(3) 0.7311(2) 0.22899(19) 0.098(2) Uani 1 1 d . . .
H18 H 0.3428 0.7187 0.2601 0.118 Uiso 1 1 calc R . .
C30 C 0.3361(2) 0.7051(2) 0.18914(17) 0.0833(18) Uani 1 1 d . . .
H19 H 0.3304 0.6716 0.1873 0.100 Uiso 1 1 calc R . .
C31 C 0.33889(19) 0.73702(17) 0.15129(16) 0.0614(12) Uani 1 1 d . . .
C32 C 0.32832(17) 0.72900(17) 0.10464(16) 0.0572(12) Uani 1 1 d . . .
C33 C 0.32313(17) 0.76839(17) 0.07376(16) 0.0580(12) Uani 1 1 d . . .
C34 C 0.31239(19) 0.76866(19) 0.02591(17) 0.0661(13) Uani 1 1 d . . .
H20 H 0.3068 0.7413 0.0067 0.079 Uiso 1 1 calc R . .
C35 C 0.3113(2) 0.81542(19) 0.01180(17) 0.0692(14) Uani 1 1 d . . .
H21 H 0.3052 0.8263 -0.0193 0.083 Uiso 1 1 calc R . .
C36 C 0.32075(17) 0.84443(17) 0.05045(16) 0.0565(11) Uani 1 1 d . . .
C37 C 0.32152(17) 0.89748(18) 0.04820(16) 0.0599(12) Uani 1 1 d . . .
C38 C 0.34564(18) 0.91871(19) 0.01096(18) 0.0657(13) Uani 1 1 d . . .
H22 H 0.3620 0.8993 -0.0113 0.079 Uiso 1 1 calc R . .
C39 C 0.34582(18) 0.96885(19) 0.0062(2) 0.0684(14) Uani 1 1 d . . .
H23 H 0.3631 0.9834 -0.0188 0.082 Uiso 1 1 calc R . .
C40 C 0.3214(2) 0.9965(2) 0.0370(2) 0.0793(16) Uani 1 1 d . . .
H24 H 0.3216 1.0304 0.0333 0.095 Uiso 1 1 calc R . .
C41 C 0.2962(2) 0.9761(2) 0.0738(2) 0.0779(16) Uani 1 1 d . . .
H25 H 0.2791 0.9959 0.0953 0.094 Uiso 1 1 calc R . .
C42 C 0.2959(2) 0.92651(19) 0.07935(19) 0.0708(14) Uani 1 1 d . . .
H26 H 0.2782 0.9124 0.1043 0.085 Uiso 1 1 calc R . .
C43 C 0.3606(3) 0.8177(2) 0.25019(17) 0.0763(16) Uani 1 1 d . . .
C44 C 0.3276(2) 0.8260(2) 0.28655(17) 0.0804(17) Uani 1 1 d . . .
H27 H 0.2984 0.8085 0.2874 0.097 Uiso 1 1 calc R . .
C45 C 0.3374(3) 0.8593(2) 0.3209(2) 0.091(2) Uani 1 1 d . . .
H28 H 0.3148 0.8646 0.3454 0.109 Uiso 1 1 calc R . .
C46 C 0.3794(3) 0.8849(2) 0.3203(2) 0.0900(19) Uani 1 1 d . . .
H29 H 0.3857 0.9078 0.3442 0.108 Uiso 1 1 calc R . .
C47 C 0.4122(3) 0.8773(2) 0.2852(2) 0.096(2) Uani 1 1 d . . .
H30 H 0.4414 0.8950 0.2846 0.115 Uiso 1 1 calc R . .
C48 C 0.4024(3) 0.8430(2) 0.24963(19) 0.0852(18) Uani 1 1 d . . .
H31 H 0.4251 0.8377 0.2253 0.102 Uiso 1 1 calc R . .
N3 N 0.34802(15) 0.78315(14) 0.16918(13) 0.0597(10) Uani 1 1 d . . .
N4 N 0.32780(13) 0.81584(13) 0.08911(13) 0.0537(9) Uani 1 1 d . . .
C49 C 0.32011(17) 0.67931(17) 0.08792(15) 0.0575(12) Uani 1 1 d . . .
C50 C 0.35342(17) 0.64263(16) 0.09473(15) 0.0527(11) Uani 1 1 d . . .
C51 C 0.34488(16) 0.59656(16) 0.07765(15) 0.0518(11) Uani 1 1 d . . .
C52 C 0.30299(17) 0.58470(17) 0.05589(16) 0.0576(12) Uani 1 1 d . . .
H32 H 0.2972 0.5529 0.0454 0.069 Uiso 1 1 calc R . .
C53 C 0.26914(18) 0.62025(18) 0.04952(17) 0.0631(13) Uani 1 1 d . . .
H33 H 0.2397 0.6127 0.0344 0.076 Uiso 1 1 calc R . .
C54 C 0.27721(18) 0.66682(18) 0.06480(17) 0.0624(12) Uani 1 1 d . . .
H34 H 0.2534 0.6907 0.0596 0.075 Uiso 1 1 calc R . .
O3 O 0.38343(11) 0.56775(11) 0.08704(10) 0.0547(8) Uani 1 1 d . . .
O4 O 0.39770(10) 0.64568(10) 0.11514(10) 0.0525(7) Uani 1 1 d . . .
B2 B 0.41940(19) 0.5977(2) 0.11098(18) 0.0533(12) Uani 1 1 d . . .
C55 C 0.0905(3) 0.7281(3) 0.1222(4) 0.138(3) Uani 1 1 d . . .
H35 H 0.0719 0.7388 0.0949 0.207 Uiso 1 1 calc R . .
H36 H 0.0768 0.7420 0.1509 0.207 Uiso 1 1 calc R . .
H37 H 0.0894 0.6930 0.1242 0.207 Uiso 1 1 calc R . .
C56 C 0.1431(4) 0.7447(4) 0.1168(4) 0.131(3) Uani 1 1 d . . .
O5 O 0.1722(3) 0.7288(3) 0.0888(2) 0.158(3) Uani 1 1 d . . .
O6 O 0.1558(2) 0.7778(2) 0.1462(2) 0.143(2) Uani 1 1 d . . .
C57 C 0.2078(3) 0.7903(4) 0.1442(3) 0.130(3) Uani 1 1 d . . .
H38 H 0.2250 0.7722 0.1194 0.155 Uiso 1 1 calc R . .
H39 H 0.2240 0.7858 0.1748 0.155 Uiso 1 1 calc R . .
C58 C 0.2017(6) 0.8422(8) 0.1319(6) 0.284(10) Uani 1 1 d . . .
H40 H 0.2333 0.8568 0.1271 0.426 Uiso 1 1 calc R . .
H41 H 0.1850 0.8587 0.1575 0.426 Uiso 1 1 calc R . .
H42 H 0.1828 0.8449 0.1029 0.426 Uiso 1 1 calc R . .
C59 C 1.0362(5) 0.2453(7) 0.0607(8) 0.201(14) Uani 0.50 1 d PG A -1
H49 H 1.0633 0.2446 0.0809 0.241 Uiso 0.50 1 calc PR A -1
C60 C 0.9965(7) 0.2168(5) 0.0705(6) 0.175(11) Uani 0.50 1 d PG A -1
H50 H 0.9965 0.1966 0.0974 0.210 Uiso 0.50 1 calc PR A -1
C61 C 0.9568(6) 0.2178(5) 0.0409(6) 0.139(10) Uani 0.50 1 d PG A -1
H51 H 0.9297 0.1983 0.0476 0.167 Uiso 0.50 1 calc PR A -1
C62 C 0.9568(6) 0.2473(7) 0.0015(6) 0.224(18) Uani 0.50 1 d PG A -1
H52 H 0.9297 0.2481 -0.0187 0.269 Uiso 0.50 1 calc PR A -1
C63 C 0.9965(7) 0.2759(7) -0.0083(8) 0.33(3) Uani 0.50 1 d PG A -1
H53 H 0.9965 0.2960 -0.0352 0.393 Uiso 0.50 1 calc PR A -1
C64 C 1.0362(6) 0.2748(7) 0.0213(10) 0.36(4) Uani 0.50 1 d PG A -1
H54 H 1.0633 0.2943 0.0146 0.431 Uiso 0.50 1 calc PR A -1
C65 C 0.4838(6) 0.7594(7) 0.0563(6) 0.29(2) Uiso 0.50 1 d PG B -1
H55 H 0.4647 0.7730 0.0805 0.352 Uiso 0.50 1 calc PR B -1
C66 C 0.4733(5) 0.7689(6) 0.0095(7) 0.131(6) Uiso 0.50 1 d PG B -1
H56 H 0.4470 0.7891 0.0017 0.158 Uiso 0.50 1 calc PR B -1
C67 C 0.5012(7) 0.7489(8) -0.0259(5) 0.192(7) Uiso 1 2 d SG B -1
H57 H 0.4940 0.7554 -0.0580 0.230 Uiso 0.50 1 calc PR B -1
C68 C 0.5396(6) 0.7193(6) -0.0145(4) 0.161(8) Uiso 0.50 1 d PG B -1
H58 H 0.5587 0.7056 -0.0387 0.193 Uiso 0.50 1 calc PR B -1
C69 C 0.5501(4) 0.7097(5) 0.0323(5) 0.132(6) Uiso 0.50 1 d PG B -1
H59 H 0.5764 0.6895 0.0401 0.159 Uiso 0.50 1 calc PR B -1
C70 C 0.5222(7) 0.7298(8) 0.0678(4) 0.167(9) Uiso 0.50 1 d PG B -1
H60 H 0.5294 0.7232 0.0998 0.201 Uiso 0.50 1 calc PR B -1
C71 C 0.6123(2) 0.6815(3) -0.1283(4) 0.340(14) Uani 1 1 d G . .
H61 H 0.5849 0.6614 -0.1251 0.408 Uiso 1 1 calc R . .
C72 C 0.6067(3) 0.7309(3) -0.1316(5) 0.42(2) Uani 1 1 d G . .
H62 H 0.5755 0.7447 -0.1307 0.505 Uiso 1 1 calc R . .
C73 C 0.6467(4) 0.7603(2) -0.1363(3) 0.263(10) Uani 1 1 d G . .
H63 H 0.6429 0.7941 -0.1386 0.315 Uiso 1 1 calc R . .
C74 C 0.6923(3) 0.7402(4) -0.1377(3) 0.196(7) Uani 1 1 d G . .
H64 H 0.7197 0.7603 -0.1409 0.235 Uiso 1 1 calc R . .
C75 C 0.6979(2) 0.6908(4) -0.1344(3) 0.240(9) Uani 1 1 d G . .
H65 H 0.7291 0.6771 -0.1354 0.288 Uiso 1 1 calc R . .
C76 C 0.6579(3) 0.6614(2) -0.1297(3) 0.180(5) Uani 1 1 d G . .
H66 H 0.6617 0.6276 -0.1275 0.216 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.3(4) . . ?
N1 C1 C10 127.1(4) . . ?
C2 C1 C10 123.6(4) . . ?
C3 C2 C1 108.4(4) . . ?
C3 C2 H1 125.8 . . ?
C1 C2 H1 125.8 . . ?
C2 C3 C4 107.1(4) . . ?
C2 C3 H2 126.5 . . ?
C4 C3 H2 126.5 . . ?
C3 C4 C5 129.4(4) . . ?
C3 C4 N1 108.8(4) . . ?
C5 C4 N1 121.8(4) . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 C22 120.0(4) . . ?
C4 C5 C22 120.2(4) . . ?
N2 C6 C5 122.0(4) . . ?
N2 C6 C7 109.1(4) . . ?
C5 C6 C7 128.3(4) . . ?
C8 C7 C6 106.7(4) . . ?
C8 C7 H3 126.6 . . ?
C6 C7 H3 126.6 . . ?
C7 C8 C9 107.4(4) . . ?
C7 C8 H4 126.3 . . ?
C9 C8 H4 126.3 . . ?
N2 C9 C8 109.8(4) . . ?
N2 C9 C16 126.1(4) . . ?
C8 C9 C16 124.0(4) . . ?
C15 C10 C11 118.4(4) . . ?
C15 C10 C1 118.7(4) . . ?
C11 C10 C1 122.5(4) . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H5 120.1 . . ?
C10 C11 H5 120.1 . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H6 119.3 . . ?
C11 C12 H6 119.3 . . ?
C12 C13 C14 119.6(5) . . ?
C12 C13 H7 120.2 . . ?
C14 C13 H7 120.2 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H8 119.7 . . ?
C15 C14 H8 119.7 . . ?
C14 C15 C10 120.3(5) . . ?
C14 C15 H9 119.8 . . ?
C10 C15 H9 119.8 . . ?
C17 C16 C21 118.7(4) . . ?
C17 C16 C9 122.5(4) . . ?
C21 C16 C9 118.5(4) . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H10 120.0 . . ?
C16 C17 H10 120.0 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H11 119.9 . . ?
C17 C18 H11 119.9 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H12 119.7 . . ?
C20 C19 H12 119.7 . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H13 120.3 . . ?
C19 C20 H13 120.3 . . ?
C20 C21 C16 121.2(5) . . ?
C20 C21 H14 119.4 . . ?
C16 C21 H14 119.4 . . ?
C1 N1 C4 106.4(3) . . ?
C1 N1 B1 129.0(4) . 16_645 ?
C4 N1 B1 123.5(3) . 16_645 ?
C9 N2 C6 106.9(3) . . ?
C9 N2 B1 128.1(4) . 16_645 ?
C6 N2 B1 124.9(3) . 16_645 ?
C27 C22 C23 116.0(4) . . ?
C27 C22 C5 124.0(4) . . ?
C23 C22 C5 120.0(4) . . ?
C24 C23 C22 122.0(4) . . ?
C24 C23 H15 119.0 . . ?
C22 C23 H15 119.0 . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 H16 119.3 . . ?
C25 C24 H16 119.3 . . ?
C26 C25 C24 117.4(4) . . ?
C26 C25 H17 121.3 . . ?
C24 C25 H17 121.3 . . ?
O2 C26 C25 128.3(4) . . ?
O2 C26 C27 109.9(4) . . ?
C25 C26 C27 121.8(4) . . ?
O1 C27 C22 127.7(4) . . ?
O1 C27 C26 111.0(4) . . ?
C22 C27 C26 121.3(4) . . ?
C27 O1 B1 106.5(3) . . ?
C26 O2 B1 107.6(3) . . ?
O2 B1 O1 105.0(3) . . ?
O2 B1 N2 110.4(3) . 15_665 ?
O1 B1 N2 112.5(3) . 15_665 ?
O2 B1 N1 112.6(3) . 15_665 ?
O1 B1 N1 110.2(3) . 15_665 ?
N2 B1 N1 106.4(3) 15_665 15_665 ?
N3 C28 C29 108.6(4) . . ?
N3 C28 C43 126.8(5) . . ?
C29 C28 C43 124.6(5) . . ?
C30 C29 C28 108.8(5) . . ?
C30 C29 H18 125.6 . . ?
C28 C29 H18 125.6 . . ?
C29 C30 C31 107.2(5) . . ?
C29 C30 H19 126.4 . . ?
C31 C30 H19 126.4 . . ?
C32 C31 C30 128.8(5) . . ?
C32 C31 N3 122.4(4) . . ?
C30 C31 N3 108.2(4) . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 C49 119.6(4) . . ?
C33 C32 C49 120.7(4) . . ?
C34 C33 N4 108.6(4) . . ?
C34 C33 C32 129.3(5) . . ?
N4 C33 C32 122.1(4) . . ?
C35 C34 C33 107.3(4) . . ?
C35 C34 H20 126.4 . . ?
C33 C34 H20 126.4 . . ?
C34 C35 C36 108.6(4) . . ?
C34 C35 H21 125.7 . . ?
C36 C35 H21 125.7 . . ?
N4 C36 C35 108.9(4) . . ?
N4 C36 C37 127.8(4) . . ?
C35 C36 C37 123.3(4) . . ?
C38 C37 C42 119.0(5) . . ?
C38 C37 C36 117.8(5) . . ?
C42 C37 C36 122.9(5) . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H22 120.0 . . ?
C39 C38 H22 120.0 . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H23 119.9 . . ?
C38 C39 H23 119.9 . . ?
C39 C40 C41 120.8(5) . . ?
C39 C40 H24 119.6 . . ?
C41 C40 H24 119.6 . . ?
C40 C41 C42 119.8(6) . . ?
C40 C41 H25 120.1 . . ?
C42 C41 H25 120.1 . . ?
C41 C42 C37 120.1(5) . . ?
C41 C42 H26 120.0 . . ?
C37 C42 H26 120.0 . . ?
C48 C43 C44 118.9(6) . . ?
C48 C43 C28 122.2(5) . . ?
C44 C43 C28 118.6(6) . . ?
C45 C44 C43 120.4(7) . . ?
C45 C44 H27 119.8 . . ?
C43 C44 H27 119.8 . . ?
C46 C45 C44 120.7(6) . . ?
C46 C45 H28 119.6 . . ?
C44 C45 H28 119.6 . . ?
C45 C46 C47 119.9(6) . . ?
C45 C46 H29 120.0 . . ?
C47 C46 H29 120.0 . . ?
C46 C47 C48 119.6(7) . . ?
C46 C47 H30 120.2 . . ?
C48 C47 H30 120.2 . . ?
C43 C48 C47 120.4(6) . . ?
C43 C48 H31 119.8 . . ?
C47 C48 H31 119.8 . . ?
C28 N3 C31 107.2(4) . . ?
C28 N3 B2 127.7(4) . 15_565 ?
C31 N3 B2 124.7(4) . 15_565 ?
C36 N4 C33 106.6(4) . . ?
C36 N4 B2 128.3(4) . 15_565 ?
C33 N4 B2 124.0(4) . 15_565 ?
C50 C49 C54 116.7(4) . . ?
C50 C49 C32 122.5(4) . . ?
C54 C49 C32 120.8(4) . . ?
O4 C50 C51 111.1(4) . . ?
O4 C50 C49 127.9(4) . . ?
C51 C50 C49 120.9(4) . . ?
C52 C51 O3 128.3(4) . . ?
C52 C51 C50 121.9(4) . . ?
O3 C51 C50 109.8(4) . . ?
C51 C52 C53 118.1(4) . . ?
C51 C52 H32 120.9 . . ?
C53 C52 H32 120.9 . . ?
C52 C53 C54 121.3(5) . . ?
C52 C53 H33 119.3 . . ?
C54 C53 H33 119.3 . . ?
C53 C54 C49 121.0(5) . . ?
C53 C54 H34 119.5 . . ?
C49 C54 H34 119.5 . . ?
C51 O3 B2 107.0(4) . . ?
C50 O4 B2 106.3(3) . . ?
O3 B2 O4 105.8(4) . . ?
O3 B2 N3 108.9(4) . 16_655 ?
O4 B2 N3 112.5(4) . 16_655 ?
O3 B2 N4 113.3(4) . 16_655 ?
O4 B2 N4 110.7(4) . 16_655 ?
N3 B2 N4 105.9(4) 16_655 16_655 ?
C56 C55 H35 109.5 . . ?
C56 C55 H36 109.5 . . ?
H35 C55 H36 109.5 . . ?
C56 C55 H37 109.5 . . ?
H35 C55 H37 109.5 . . ?
H36 C55 H37 109.5 . . ?
O5 C56 O6 119.9(10) . . ?
O5 C56 C55 126.0(11) . . ?
O6 C56 C55 114.1(10) . . ?
C56 O6 C57 114.0(8) . . ?
O6 C57 C58 97.1(9) . . ?
O6 C57 H38 112.3 . . ?
C58 C57 H38 112.3 . . ?
O6 C57 H39 112.3 . . ?
C58 C57 H39 112.3 . . ?
H38 C57 H39 109.9 . . ?
C57 C58 H40 109.5 . . ?
C57 C58 H41 109.5 . . ?
H40 C58 H41 109.5 . . ?
C57 C58 H42 109.5 . . ?
H40 C58 H42 109.5 . . ?
H41 C58 H42 109.5 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 H49 120.0 . . ?
C64 C59 H49 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H50 120.0 . . ?
C61 C60 H50 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H51 120.0 . . ?
C60 C61 H51 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H52 120.0 . . ?
C63 C62 H52 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H53 120.0 . . ?
C62 C63 H53 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H54 120.0 . . ?
C59 C64 H54 120.0 . . ?
C66 C65 C70 120.0 . . ?
C66 C65 H55 120.0 . . ?
C70 C65 H55 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H56 120.0 . . ?
C67 C66 H56 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H57 120.0 . . ?
C66 C67 H57 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H58 120.0 . . ?
C69 C68 H58 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H59 120.0 . . ?
C70 C69 H59 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H60 120.0 . . ?
C65 C70 H60 120.0 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 H61 120.0 . . ?
C76 C71 H61 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H62 120.0 . . ?
C73 C72 H62 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H63 120.0 . . ?
C74 C73 H63 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H64 120.0 . . ?
C75 C74 H64 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H65 120.0 . . ?
C74 C75 H65 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H66 120.0 . . ?
C71 C76 H66 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.367(5) . ?
C1 C2 1.394(6) . ?
C1 C10 1.471(6) . ?
C2 C3 1.366(6) . ?
C2 H1 0.9500 . ?
C3 C4 1.398(6) . ?
C3 H2 0.9500 . ?
C4 C5 1.403(6) . ?
C4 N1 1.404(6) . ?
C5 C6 1.394(6) . ?
C5 C22 1.478(6) . ?
C6 N2 1.387(5) . ?
C6 C7 1.403(6) . ?
C7 C8 1.375(6) . ?
C7 H3 0.9500 . ?
C8 C9 1.404(6) . ?
C8 H4 0.9500 . ?
C9 N2 1.350(5) . ?
C9 C16 1.486(6) . ?
C10 C15 1.404(7) . ?
C10 C11 1.410(7) . ?
C11 C12 1.379(6) . ?
C11 H5 0.9500 . ?
C12 C13 1.378(7) . ?
C12 H6 0.9500 . ?
C13 C14 1.378(7) . ?
C13 H7 0.9500 . ?
C14 C15 1.383(7) . ?
C14 H8 0.9500 . ?
C15 H9 0.9500 . ?
C16 C17 1.390(6) . ?
C16 C21 1.393(7) . ?
C17 C18 1.384(7) . ?
C17 H10 0.9500 . ?
C18 C19 1.376(7) . ?
C18 H11 0.9500 . ?
C19 C20 1.378(7) . ?
C19 H12 0.9500 . ?
C20 C21 1.373(7) . ?
C20 H13 0.9500 . ?
C21 H14 0.9500 . ?
N1 B1 1.563(6) 16_645 ?
N2 B1 1.555(6) 16_645 ?
C22 C27 1.394(6) . ?
C22 C23 1.416(6) . ?
C23 C24 1.368(6) . ?
C23 H15 0.9500 . ?
C24 C25 1.401(6) . ?
C24 H16 0.9500 . ?
C25 C26 1.369(6) . ?
C25 H17 0.9500 . ?
C26 O2 1.363(5) . ?
C26 C27 1.401(6) . ?
C27 O1 1.356(5) . ?
O1 B1 1.493(5) . ?
O2 B1 1.470(6) . ?
B1 N2 1.555(6) 15_665 ?
B1 N1 1.563(6) 15_665 ?
C28 N3 1.356(6) . ?
C28 C29 1.402(7) . ?
C28 C43 1.464(8) . ?
C29 C30 1.359(8) . ?
C29 H18 0.9500 . ?
C30 C31 1.398(7) . ?
C30 H19 0.9500 . ?
C31 C32 1.377(6) . ?
C31 N3 1.406(6) . ?
C32 C33 1.413(6) . ?
C32 C49 1.482(7) . ?
C33 C34 1.394(6) . ?
C33 N4 1.399(6) . ?
C34 C35 1.364(7) . ?
C34 H20 0.9500 . ?
C35 C36 1.390(7) . ?
C35 H21 0.9500 . ?
C36 N4 1.372(6) . ?
C36 C37 1.480(7) . ?
C37 C38 1.387(7) . ?
C37 C42 1.397(7) . ?
C38 C39 1.404(7) . ?
C38 H22 0.9500 . ?
C39 C40 1.351(8) . ?
C39 H23 0.9500 . ?
C40 C41 1.386(8) . ?
C40 H24 0.9500 . ?
C41 C42 1.390(7) . ?
C41 H25 0.9500 . ?
C42 H26 0.9500 . ?
C43 C48 1.362(9) . ?
C43 C44 1.401(8) . ?
C44 C45 1.375(8) . ?
C44 H27 0.9500 . ?
C45 C46 1.370(9) . ?
C45 H28 0.9500 . ?
C46 C47 1.372(9) . ?
C46 H29 0.9500 . ?
C47 C48 1.418(8) . ?
C47 H30 0.9500 . ?
C48 H31 0.9500 . ?
N3 B2 1.576(6) 15_565 ?
N4 B2 1.578(6) 15_565 ?
C49 C50 1.395(7) . ?
C49 C54 1.408(7) . ?
C50 O4 1.366(5) . ?
C50 C51 1.393(6) . ?
C51 C52 1.362(6) . ?
C51 O3 1.368(5) . ?
C52 C53 1.380(7) . ?
C52 H32 0.9500 . ?
C53 C54 1.387(7) . ?
C53 H33 0.9500 . ?
C54 H34 0.9500 . ?
O3 B2 1.471(6) . ?
O4 B2 1.473(6) . ?
B2 N3 1.576(6) 16_655 ?
B2 N4 1.578(6) 16_655 ?
C55 C56 1.544(13) . ?
C55 H35 0.9800 . ?
C55 H36 0.9800 . ?
C55 H37 0.9800 . ?
C56 O5 1.222(11) . ?
C56 O6 1.295(11) . ?
O6 C57 1.492(10) . ?
C57 C58 1.50(2) . ?
C57 H38 0.9900 . ?
C57 H39 0.9900 . ?
C58 H40 0.9800 . ?
C58 H41 0.9800 . ?
C58 H42 0.9800 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C59 H49 0.9500 . ?
C60 C61 1.3900 . ?
C60 H50 0.9500 . ?
C61 C62 1.3900 . ?
C61 H51 0.9500 . ?
C62 C63 1.3900 . ?
C62 H52 0.9500 . ?
C63 C64 1.3900 . ?
C63 H53 0.9500 . ?
C64 H54 0.9500 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C65 H55 0.9500 . ?
C66 C67 1.3900 . ?
C66 H56 0.9500 . ?
C67 C68 1.3900 . ?
C67 H57 0.9500 . ?
C68 C69 1.3900 . ?
C68 H58 0.9500 . ?
C69 C70 1.3900 . ?
C69 H59 0.9500 . ?
C70 H60 0.9500 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 H61 0.9500 . ?
C72 C73 1.3900 . ?
C72 H62 0.9500 . ?
C73 C74 1.3900 . ?
C73 H63 0.9500 . ?
C74 C75 1.3900 . ?
C74 H64 0.9500 . ?
C75 C76 1.3900 . ?
C75 H65 0.9500 . ?
C76 H66 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.8(6) . . . . ?
C10 C1 C2 C3 176.9(5) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 -179.5(5) . . . . ?
C2 C3 C4 N1 -0.1(6) . . . . ?
C3 C4 C5 C6 -178.8(5) . . . . ?
N1 C4 C5 C6 1.9(6) . . . . ?
C3 C4 C5 C22 7.9(7) . . . . ?
N1 C4 C5 C22 -171.4(4) . . . . ?
C4 C5 C6 N2 1.3(6) . . . . ?
C22 C5 C6 N2 174.6(4) . . . . ?
C4 C5 C6 C7 -169.1(5) . . . . ?
C22 C5 C6 C7 4.2(7) . . . . ?
N2 C6 C7 C8 -0.9(5) . . . . ?
C5 C6 C7 C8 170.4(5) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 N2 -0.1(6) . . . . ?
C7 C8 C9 C16 -177.3(5) . . . . ?
N1 C1 C10 C15 -132.8(5) . . . . ?
C2 C1 C10 C15 49.9(7) . . . . ?
N1 C1 C10 C11 53.6(7) . . . . ?
C2 C1 C10 C11 -123.7(5) . . . . ?
C15 C10 C11 C12 1.4(7) . . . . ?
C1 C10 C11 C12 175.0(4) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C13 C14 C15 C10 2.0(8) . . . . ?
C11 C10 C15 C14 -2.3(7) . . . . ?
C1 C10 C15 C14 -176.2(4) . . . . ?
N2 C9 C16 C17 74.6(6) . . . . ?
C8 C9 C16 C17 -108.6(6) . . . . ?
N2 C9 C16 C21 -110.3(5) . . . . ?
C8 C9 C16 C21 66.5(6) . . . . ?
C21 C16 C17 C18 -0.1(7) . . . . ?
C9 C16 C17 C18 175.0(4) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C17 C18 C19 C20 -1.2(7) . . . . ?
C18 C19 C20 C21 1.1(8) . . . . ?
C19 C20 C21 C16 -0.6(8) . . . . ?
C17 C16 C21 C20 0.1(7) . . . . ?
C9 C16 C21 C20 -175.2(4) . . . . ?
C2 C1 N1 C4 0.7(5) . . . . ?
C10 C1 N1 C4 -176.9(4) . . . . ?
C2 C1 N1 B1 -167.4(4) . . . 16_645 ?
C10 C1 N1 B1 15.0(7) . . . 16_645 ?
C3 C4 N1 C1 -0.4(5) . . . . ?
C5 C4 N1 C1 179.1(4) . . . . ?
C3 C4 N1 B1 168.5(4) . . . 16_645 ?
C5 C4 N1 B1 -12.0(6) . . . 16_645 ?
C8 C9 N2 C6 -0.5(5) . . . . ?
C16 C9 N2 C6 176.6(4) . . . . ?
C8 C9 N2 B1 -177.2(4) . . . 16_645 ?
C16 C9 N2 B1 0.0(7) . . . 16_645 ?
C5 C6 N2 C9 -171.1(4) . . . . ?
C7 C6 N2 C9 0.9(5) . . . . ?
C5 C6 N2 B1 5.7(6) . . . 16_645 ?
C7 C6 N2 B1 177.7(4) . . . 16_645 ?
C6 C5 C22 C27 63.9(6) . . . . ?
C4 C5 C22 C27 -122.9(5) . . . . ?
C6 C5 C22 C23 -113.9(5) . . . . ?
C4 C5 C22 C23 59.4(6) . . . . ?
C27 C22 C23 C24 -2.0(6) . . . . ?
C5 C22 C23 C24 176.0(4) . . . . ?
C22 C23 C24 C25 2.4(7) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C24 C25 C26 O2 177.7(4) . . . . ?
C24 C25 C26 C27 -2.2(6) . . . . ?
C23 C22 C27 O1 -178.6(4) . . . . ?
C5 C22 C27 O1 3.6(7) . . . . ?
C23 C22 C27 C26 -0.5(6) . . . . ?
C5 C22 C27 C26 -178.4(4) . . . . ?
O2 C26 C27 O1 1.0(5) . . . . ?
C25 C26 C27 O1 -179.0(4) . . . . ?
O2 C26 C27 C22 -177.3(4) . . . . ?
C25 C26 C27 C22 2.7(6) . . . . ?
C22 C27 O1 B1 176.1(4) . . . . ?
C26 C27 O1 B1 -2.1(4) . . . . ?
C25 C26 O2 B1 -179.5(4) . . . . ?
C27 C26 O2 B1 0.5(4) . . . . ?
C26 O2 B1 O1 -1.7(4) . . . . ?
C26 O2 B1 N2 119.7(4) . . . 15_665 ?
C26 O2 B1 N1 -121.6(4) . . . 15_665 ?
C27 O1 B1 O2 2.3(4) . . . . ?
C27 O1 B1 N2 -117.8(4) . . . 15_665 ?
C27 O1 B1 N1 123.8(3) . . . 15_665 ?
N3 C28 C29 C30 0.7(8) . . . . ?
C43 C28 C29 C30 -178.6(6) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C29 C30 C31 C32 -170.9(6) . . . . ?
C29 C30 C31 N3 0.3(7) . . . . ?
C30 C31 C32 C33 165.8(5) . . . . ?
N3 C31 C32 C33 -4.4(7) . . . . ?
C30 C31 C32 C49 -11.2(8) . . . . ?
N3 C31 C32 C49 178.7(4) . . . . ?
C31 C32 C33 C34 -179.6(5) . . . . ?
C49 C32 C33 C34 -2.7(8) . . . . ?
C31 C32 C33 N4 -0.8(7) . . . . ?
C49 C32 C33 N4 176.1(4) . . . . ?
N4 C33 C34 C35 1.1(6) . . . . ?
C32 C33 C34 C35 -180.0(5) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C35 C36 N4 0.1(6) . . . . ?
C34 C35 C36 C37 -178.8(5) . . . . ?
N4 C36 C37 C38 136.2(5) . . . . ?
C35 C36 C37 C38 -45.2(7) . . . . ?
N4 C36 C37 C42 -49.4(7) . . . . ?
C35 C36 C37 C42 129.2(5) . . . . ?
C42 C37 C38 C39 2.8(7) . . . . ?
C36 C37 C38 C39 177.5(4) . . . . ?
C37 C38 C39 C40 -1.9(7) . . . . ?
C38 C39 C40 C41 0.4(8) . . . . ?
C39 C40 C41 C42 0.1(8) . . . . ?
C40 C41 C42 C37 0.9(8) . . . . ?
C38 C37 C42 C41 -2.4(7) . . . . ?
C36 C37 C42 C41 -176.7(5) . . . . ?
N3 C28 C43 C48 -61.2(9) . . . . ?
C29 C28 C43 C48 117.9(7) . . . . ?
N3 C28 C43 C44 124.4(6) . . . . ?
C29 C28 C43 C44 -56.4(9) . . . . ?
C48 C43 C44 C45 0.2(8) . . . . ?
C28 C43 C44 C45 174.8(5) . . . . ?
C43 C44 C45 C46 0.0(9) . . . . ?
C44 C45 C46 C47 -0.2(10) . . . . ?
C45 C46 C47 C48 0.1(10) . . . . ?
C44 C43 C48 C47 -0.3(8) . . . . ?
C28 C43 C48 C47 -174.6(5) . . . . ?
C46 C47 C48 C43 0.1(9) . . . . ?
C29 C28 N3 C31 -0.5(7) . . . . ?
C43 C28 N3 C31 178.8(6) . . . . ?
C29 C28 N3 B2 171.6(5) . . . 15_565 ?
C43 C28 N3 B2 -9.1(10) . . . 15_565 ?
C32 C31 N3 C28 172.0(5) . . . . ?
C30 C31 N3 C28 0.1(6) . . . . ?
C32 C31 N3 B2 -0.4(7) . . . 15_565 ?
C30 C31 N3 B2 -172.3(5) . . . 15_565 ?
C35 C36 N4 C33 0.6(5) . . . . ?
C37 C36 N4 C33 179.4(5) . . . . ?
C35 C36 N4 B2 169.0(4) . . . 15_565 ?
C37 C36 N4 B2 -12.2(8) . . . 15_565 ?
C34 C33 N4 C36 -1.1(5) . . . . ?
C32 C33 N4 C36 179.9(4) . . . . ?
C34 C33 N4 B2 -170.1(4) . . . 15_565 ?
C32 C33 N4 B2 10.9(7) . . . 15_565 ?
C31 C32 C49 C50 -54.8(7) . . . . ?
C33 C32 C49 C50 128.3(5) . . . . ?
C31 C32 C49 C54 124.1(5) . . . . ?
C33 C32 C49 C54 -52.8(6) . . . . ?
C54 C49 C50 O4 178.6(4) . . . . ?
C32 C49 C50 O4 -2.5(7) . . . . ?
C54 C49 C50 C51 2.4(6) . . . . ?
C32 C49 C50 C51 -178.7(4) . . . . ?
O4 C50 C51 C52 179.8(4) . . . . ?
C49 C50 C51 C52 -3.4(7) . . . . ?
O4 C50 C51 O3 0.8(5) . . . . ?
C49 C50 C51 O3 177.5(4) . . . . ?
O3 C51 C52 C53 -179.0(4) . . . . ?
C50 C51 C52 C53 2.2(7) . . . . ?
C51 C52 C53 C54 -0.1(7) . . . . ?
C52 C53 C54 C49 -0.8(8) . . . . ?
C50 C49 C54 C53 -0.4(7) . . . . ?
C32 C49 C54 C53 -179.3(4) . . . . ?
C52 C51 O3 B2 180.0(5) . . . . ?
C50 C51 O3 B2 -1.1(5) . . . . ?
C51 C50 O4 B2 -0.1(5) . . . . ?
C49 C50 O4 B2 -176.6(4) . . . . ?
C51 O3 B2 O4 1.0(4) . . . . ?
C51 O3 B2 N3 -120.2(4) . . . 16_655 ?
C51 O3 B2 N4 122.4(4) . . . 16_655 ?
C50 O4 B2 O3 -0.5(4) . . . . ?
C50 O4 B2 N3 118.2(4) . . . 16_655 ?
C50 O4 B2 N4 -123.6(4) . . . 16_655 ?
O5 C56 O6 C57 -4.5(13) . . . . ?
C55 C56 O6 C57 174.2(7) . . . . ?
C56 O6 C57 C58 120.3(10) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
