#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:14:18 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240127.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_7240127
loop_
_publ_author_name
'Zhang, Lei'
'Liang, Rongran'
'Hang, Cheng'
'Wang, Haiying'
'Sun, Lin'
'Xu, Lei'
'Liu, Dairong'
'Zhang, Zhenyi'
'Zhang, Xingmin'
'Chang, Feifan'
'Zhao, Shengyu'
'Huang, Wei'
_publ_section_title
;
 A facile solution-phase synthetic approach for constructing phenol-based
 porous organic cages and covalent organic frameworks
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              2498
_journal_page_last               2504
_journal_paper_doi               10.1039/C9GC04033A
_journal_volume                  22
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C124 H144 N16 O8'
_chemical_formula_sum            'C124 H144 N16 O8'
_chemical_formula_weight         1986.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-11 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.957(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.197(2)
_cell_length_b                   18.1795(16)
_cell_length_c                   23.1831(19)
_cell_measurement_reflns_used    8420
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.552
_cell_measurement_theta_min      2.232
_cell_volume                     7529.4(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31835
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.708
_diffrn_reflns_theta_min         2.232
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.994
_exptl_transmission_factor_min   0.993
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.1(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         17036
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0656
_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)+(0.0665P)²+0.4990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                9620
_reflns_number_total             17036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9gc04033a2.cif
_cod_data_source_block           NC4-R
_cod_depositor_comments
;Adding full bibliography for 7240126--7240128.cif.

 Adding full bibliography for 7240126--7240128.cif.
;
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               7240127
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1793(2) -0.0134(2) 0.72136(19) 0.0306(10) Uani 1 1 d . . . . .
C2 C -0.1492(2) 0.0162(2) 0.67527(18) 0.0300(10) Uani 1 1 d . . . . .
C3 C -0.1535(2) 0.0902(2) 0.66190(19) 0.0303(10) Uani 1 1 d . . . . .
H3 H -0.1323 0.1081 0.6302 0.036 Uiso 1 1 calc R U . . .
C4 C -0.18832(19) 0.1386(2) 0.69404(18) 0.0241(9) Uani 1 1 d . . . . .
C5 C -0.2181(2) 0.1101(2) 0.74064(19) 0.0279(9) Uani 1 1 d . . . . .
H5 H -0.2409 0.1428 0.7639 0.033 Uiso 1 1 calc R U . . .
C6 C -0.21551(19) 0.0348(2) 0.75420(17) 0.0251(9) Uani 1 1 d . . . . .
C7 C -0.1955(2) 0.2239(2) 0.68029(19) 0.0276(9) Uani 1 1 d . . . . .
C8 C -0.1767(2) 0.2394(2) 0.61934(19) 0.0333(10) Uani 1 1 d . . . . .
H8A H -0.1826 0.2920 0.6106 0.050 Uiso 1 1 calc R U . . .
H8B H -0.2107 0.2113 0.5894 0.050 Uiso 1 1 calc R U . . .
H8C H -0.1249 0.2246 0.6192 0.050 Uiso 1 1 calc R U . . .
C9 C -0.2768(2) 0.2460(3) 0.6781(2) 0.0346(10) Uani 1 1 d . . . . .
H9A H -0.2926 0.2301 0.7143 0.052 Uiso 1 1 calc R U . . .
H9B H -0.3086 0.2226 0.6442 0.052 Uiso 1 1 calc R U . . .
H9C H -0.2815 0.2996 0.6744 0.052 Uiso 1 1 calc R U . . .
C10 C -0.1412(2) 0.2668(2) 0.72562(19) 0.0281(9) Uani 1 1 d . . . . .
C11 C -0.0651(2) 0.2714(2) 0.7248(2) 0.0329(10) Uani 1 1 d . . . . .
H11 H -0.0460 0.2426 0.6968 0.039 Uiso 1 1 calc R U . . .
C12 C -0.0151(2) 0.3160(2) 0.76296(18) 0.0285(9) Uani 1 1 d . . . . .
C13 C -0.0427(2) 0.3562(2) 0.80401(19) 0.0303(10) Uani 1 1 d . . . . .
C14 C -0.1170(2) 0.3541(2) 0.80848(19) 0.0333(10) Uani 1 1 d . . . . .
C15 C -0.1669(2) 0.3077(2) 0.76995(19) 0.0306(10) Uani 1 1 d . . . . .
H15 H -0.2178 0.3040 0.7740 0.037 Uiso 1 1 calc R U . . .
C16 C -0.1111(2) -0.0343(3) 0.63999(19) 0.0332(10) Uani 1 1 d . . . . .
H16 H -0.0879 -0.0144 0.6101 0.040 Uiso 1 1 calc R U . . .
C17 C -0.0668(2) -0.1494(3) 0.6135(2) 0.0344(10) Uani 1 1 d . . . . .
H17 H -0.0462 -0.1187 0.5845 0.041 Uiso 1 1 calc R U . . .
C18 C -0.0029(2) -0.1866(2) 0.6572(2) 0.0356(11) Uani 1 1 d . . . . .
H18 H -0.0243 -0.2183 0.6852 0.043 Uiso 1 1 calc R U . . .
C19 C 0.0439(3) -0.2341(3) 0.6223(2) 0.0421(12) Uani 1 1 d . . . . .
H19A H 0.0645 -0.2029 0.5942 0.050 Uiso 1 1 calc R U . . .
H19B H 0.0862 -0.2570 0.6496 0.050 Uiso 1 1 calc R U . . .
C20 C -0.0046(3) -0.2916(3) 0.5903(2) 0.0459(13) Uani 1 1 d . . . . .
H20A H -0.0219 -0.3246 0.6190 0.055 Uiso 1 1 calc R U . . .
H20B H 0.0249 -0.3215 0.5672 0.055 Uiso 1 1 calc R U . . .
C21 C -0.0732(3) -0.2592(3) 0.5487(2) 0.0480(13) Uani 1 1 d . . . . .
H21A H -0.0564 -0.2305 0.5174 0.058 Uiso 1 1 calc R U . . .
H21B H -0.1056 -0.2997 0.5299 0.058 Uiso 1 1 calc R U . . .
C22 C -0.1177(2) -0.2100(3) 0.5822(2) 0.0483(14) Uani 1 1 d . . . . .
H22A H -0.1381 -0.2395 0.6114 0.058 Uiso 1 1 calc R U . . .
H22B H -0.1601 -0.1878 0.5547 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0297(2) -0.1030(3) 0.7399(2) 0.0342(10) Uani 1 1 d . . . . .
H23 H 0.0005 -0.1326 0.7607 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0556(2) -0.0359(2) 0.7644(2) 0.0329(10) Uani 1 1 d . . . . .
C25 C 0.0951(2) 0.0124(2) 0.7336(2) 0.0327(10) Uani 1 1 d . . . . .
C26 C 0.1106(2) 0.0859(2) 0.75748(19) 0.0319(10) Uani 1 1 d . . . . .
C27 C 0.0849(2) 0.1051(3) 0.80758(19) 0.0329(10) Uani 1 1 d . . . . .
H27 H 0.0951 0.1533 0.8228 0.039 Uiso 1 1 calc R U . . .
C28 C 0.0455(2) 0.0584(2) 0.83653(19) 0.0325(10) Uani 1 1 d . . . . .
C29 C 0.0311(2) -0.0128(3) 0.81524(19) 0.0342(10) Uani 1 1 d . . . . .
H29 H 0.0043 -0.0459 0.8353 0.041 Uiso 1 1 calc R U . . .
C30 C 0.0061(2) 0.0902(3) 0.88546(18) 0.0314(10) Uani 1 1 d . . . . .
C31 C -0.0624(2) 0.1334(3) 0.8557(2) 0.0414(12) Uani 1 1 d . . . . .
H31A H -0.0880 0.1539 0.8856 0.062 Uiso 1 1 calc R U . . .
H31B H -0.0966 0.1005 0.8299 0.062 Uiso 1 1 calc R U . . .
H31C H -0.0468 0.1734 0.8324 0.062 Uiso 1 1 calc R U . . .
C32 C -0.0230(2) 0.0272(3) 0.92128(19) 0.0397(11) Uani 1 1 d . . . . .
H32A H -0.0440 0.0486 0.9534 0.060 Uiso 1 1 calc R U . . .
H32B H 0.0187 -0.0054 0.9376 0.060 Uiso 1 1 calc R U . . .
H32C H -0.0617 -0.0009 0.8953 0.060 Uiso 1 1 calc R U . . .
C33 C 0.0602(2) 0.1382(2) 0.92846(18) 0.0283(9) Uani 1 1 d . . . . .
C34 C 0.1249(2) 0.1073(2) 0.96426(19) 0.0320(10) Uani 1 1 d . . . . .
H34 H 0.1350 0.0564 0.9607 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1739(2) 0.1498(2) 1.00454(19) 0.0322(10) Uani 1 1 d . . . . .
C36 C 0.1581(2) 0.2268(2) 1.00877(18) 0.0280(9) Uani 1 1 d . . . . .
C37 C 0.0980(2) 0.2580(2) 0.97253(19) 0.0303(10) Uani 1 1 d . . . . .
C38 C 0.0477(2) 0.2132(2) 0.93311(18) 0.0326(10) Uani 1 1 d . . . . .
H38 H 0.0047 0.2349 0.9095 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2429(2) 0.1222(2) 1.0422(2) 0.0332(10) Uani 1 1 d . . . . .
H39 H 0.2726 0.1563 1.0676 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3387(2) 0.0429(3) 1.08054(18) 0.0337(10) Uani 1 1 d . . . . .
H40 H 0.3609 0.0912 1.0956 0.040 Uiso 1 1 calc R U . . .
C41 C 0.3326(2) -0.0054(2) 1.13289(18) 0.0281(9) Uani 1 1 d . . . . .
H41 H 0.3017 -0.0499 1.1194 0.034 Uiso 1 1 calc R U . . .
C42 C 0.4080(3) -0.0286(3) 1.1661(2) 0.0451(12) Uani 1 1 d . . . . .
H42A H 0.4012 -0.0627 1.1980 0.054 Uiso 1 1 calc R U . . .
H42B H 0.4351 0.0152 1.1845 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4547(3) -0.0659(3) 1.1274(2) 0.0453(13) Uani 1 1 d . . . . .
H43A H 0.4290 -0.1111 1.1102 0.054 Uiso 1 1 calc R U . . .
H43B H 0.5036 -0.0804 1.1513 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4670(3) -0.0146(3) 1.0788(2) 0.0424(12) Uani 1 1 d . . . . .
H44A H 0.4978 -0.0394 1.0537 0.051 Uiso 1 1 calc R U . . .
H44B H 0.4941 0.0298 1.0959 0.051 Uiso 1 1 calc R U . . .
C45 C 0.3900(3) 0.0079(3) 1.0411(2) 0.0489(14) Uani 1 1 d . . . . .
H45A H 0.3651 -0.0360 1.0209 0.059 Uiso 1 1 calc R U . . .
H45B H 0.3980 0.0437 1.0106 0.059 Uiso 1 1 calc R U . . .
C46 C 0.2506(2) 0.0031(2) 1.19885(17) 0.0257(9) Uani 1 1 d . . . . .
H46 H 0.2380 -0.0459 1.1866 0.031 Uiso 1 1 calc R U . . .
C47 C 0.0645(2) 0.3230(2) 0.7571(2) 0.0318(10) Uani 1 1 d . . . . .
H47 H 0.0989 0.3414 0.7899 0.038 Uiso 1 1 calc R U . . .
C48 C 0.1714(2) 0.3167(3) 0.7150(2) 0.0376(11) Uani 1 1 d . . . . .
H48 H 0.1942 0.3337 0.7554 0.045 Uiso 1 1 calc R U . . .
C49 C 0.2067(2) 0.2453(3) 0.7040(2) 0.0392(11) Uani 1 1 d . . . . .
H49 H 0.1851 0.2293 0.6630 0.047 Uiso 1 1 calc R U . . .
C50 C 0.2914(2) 0.2538(3) 0.7092(3) 0.0494(14) Uani 1 1 d . . . . .
H50A H 0.3139 0.2059 0.7020 0.059 Uiso 1 1 calc R U . . .
H50B H 0.3142 0.2703 0.7494 0.059 Uiso 1 1 calc R U . . .
C51 C 0.3072(3) 0.3113(3) 0.6634(3) 0.0555(15) Uani 1 1 d . . . . .
H51A H 0.3618 0.3187 0.6677 0.067 Uiso 1 1 calc R U . . .
H51B H 0.2879 0.2927 0.6233 0.067 Uiso 1 1 calc R U . . .
C52 C 0.2699(3) 0.3843(3) 0.6720(3) 0.0578(15) Uani 1 1 d . . . . .
H52A H 0.2765 0.4186 0.6401 0.069 Uiso 1 1 calc R U . . .
H52B H 0.2944 0.4064 0.7098 0.069 Uiso 1 1 calc R U . . .
C53 C 0.1859(3) 0.3745(3) 0.6717(3) 0.0595(16) Uani 1 1 d . . . . .
H53A H 0.1647 0.4220 0.6816 0.071 Uiso 1 1 calc R U . . .
H53B H 0.1601 0.3603 0.6318 0.071 Uiso 1 1 calc R U . . .
C54 C 0.1459(2) 0.1387(3) 0.7227(2) 0.0393(11) Uani 1 1 d . . . . .
H54 H 0.1351 0.1344 0.6811 0.047 Uiso 1 1 calc R U . . .
C55 C -0.1489(2) 0.3967(3) 0.85176(19) 0.0356(10) Uani 1 1 d . . . . .
H55 H -0.2000 0.3902 0.8541 0.043 Uiso 1 1 calc R U . . .
C56 C -0.1440(3) 0.4843(2) 0.92632(19) 0.0346(10) Uani 1 1 d . . . . .
H56 H -0.1993 0.4754 0.9171 0.041 Uiso 1 1 calc R U . . .
C57 C -0.1134(2) 0.4578(2) 0.9891(2) 0.0344(10) Uani 1 1 d . . . . .
H57 H -0.0579 0.4655 0.9983 0.041 Uiso 1 1 calc R U . . .
C58 C -0.1489(3) 0.4993(3) 1.0341(2) 0.0463(12) Uani 1 1 d . . . . .
H58A H -0.1260 0.4830 1.0742 0.056 Uiso 1 1 calc R U . . .
H58B H -0.2032 0.4884 1.0276 0.056 Uiso 1 1 calc R U . . .
C59 C -0.1368(4) 0.5823(3) 1.0281(3) 0.0621(17) Uani 1 1 d . . . . .
H59A H -0.0829 0.5936 1.0402 0.075 Uiso 1 1 calc R U . . .
H59B H -0.1640 0.6090 1.0548 0.075 Uiso 1 1 calc R U . . .
C60 C -0.1646(4) 0.6098(3) 0.9640(3) 0.074(2) Uani 1 1 d . . . . .
H60A H -0.2197 0.6051 0.9536 0.089 Uiso 1 1 calc R U . . .
H60B H -0.1517 0.6625 0.9613 0.089 Uiso 1 1 calc R U . . .
C61 C -0.1298(4) 0.5667(3) 0.9218(3) 0.0593(16) Uani 1 1 d . . . . .
H61A H -0.0751 0.5759 0.9297 0.071 Uiso 1 1 calc R U . . .
H61B H -0.1503 0.5836 0.8814 0.071 Uiso 1 1 calc R U . . .
C62 C -0.0828(2) 0.3368(2) 1.02499(19) 0.0335(10) Uani 1 1 d . . . . .
H62 H -0.0387 0.3567 1.0483 0.040 Uiso 1 1 calc R U . . .
N1 N -0.10871(18) -0.1033(2) 0.64860(16) 0.0347(9) Uani 1 1 d . . . . .
N2 N 0.04304(18) -0.1285(2) 0.68936(17) 0.0339(9) Uani 1 1 d . . . . .
N3 N 0.18900(19) 0.1883(2) 0.74492(17) 0.0407(10) Uani 1 1 d . . . . .
N4 N 0.08978(19) 0.3065(2) 0.71219(18) 0.0367(9) Uani 1 1 d . . . . .
N5 N -0.1093(2) 0.4419(2) 0.88608(16) 0.0353(9) Uani 1 1 d . . . . .
N6 N -0.12916(18) 0.37997(19) 0.99114(17) 0.0334(9) Uani 1 1 d . . . . .
N7 N 0.26498(19) 0.0569(2) 1.04310(16) 0.0334(8) Uani 1 1 d . . . . .
N8 N 0.29676(17) 0.03768(19) 1.17383(15) 0.0288(8) Uani 1 1 d . . . . .
O1 O -0.17518(15) -0.08472(16) 0.73507(13) 0.0330(7) Uani 1 1 d . . . . .
H1 H -0.1448 -0.1056 0.7173 0.049 Uiso 1 1 calc R U . . .
O2 O 0.00480(15) 0.40463(17) 0.83894(14) 0.0385(8) Uani 1 1 d . . . . .
H2 H -0.0200 0.4308 0.8582 0.058 Uiso 1 1 calc R U . . .
O3 O 0.11733(17) -0.00735(19) 0.68540(15) 0.0458(8) Uani 1 1 d . . . . .
H3A H 0.1051 -0.0519 0.6779 0.069 Uiso 1 1 d R U . . .
O4 O 0.20569(17) 0.26613(17) 1.04797(15) 0.0418(8) Uani 1 1 d . . . . .
H4 H 0.1974 0.3112 1.0418 0.063 Uiso 1 1 calc R U . . .
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'
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
O1 C1 C2 123.0(4) . . ?
O1 C1 C6 119.2(4) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 C16 119.5(4) . . ?
C1 C2 C16 118.3(4) . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C7 122.9(4) . . ?
C5 C4 C7 119.3(4) . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C46 122.9(4) . 2_557 ?
C1 C6 C46 118.0(4) . 2_557 ?
C10 C7 C9 112.8(4) . . ?
C10 C7 C8 108.2(3) . . ?
C9 C7 C8 107.7(3) . . ?
C10 C7 C4 110.3(3) . . ?
C9 C7 C4 108.0(3) . . ?
C8 C7 C4 109.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 116.5(4) . . ?
C11 C10 C7 122.8(4) . . ?
C15 C10 C7 120.7(3) . . ?
C10 C11 C12 123.7(4) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 C47 120.7(4) . . ?
C11 C12 C47 121.2(4) . . ?
C12 C13 C14 122.2(4) . . ?
C12 C13 O2 118.5(4) . . ?
C14 C13 O2 119.1(4) . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 C55 123.8(4) . . ?
C15 C14 C55 117.0(4) . . ?
C10 C15 C14 120.4(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N1 C16 C2 122.0(4) . . ?
N1 C16 H16 119.0 . . ?
C2 C16 H16 119.0 . . ?
N1 C17 C22 109.9(3) . . ?
N1 C17 C18 106.9(4) . . ?
C22 C17 C18 107.9(4) . . ?
N1 C17 H17 110.7 . . ?
C22 C17 H17 110.7 . . ?
C18 C17 H17 110.7 . . ?
N2 C18 C19 110.7(3) . . ?
N2 C18 C17 107.7(4) . . ?
C19 C18 C17 108.8(4) . . ?
N2 C18 H18 109.9 . . ?
C19 C18 H18 109.9 . . ?
C17 C18 H18 109.9 . . ?
C20 C19 C18 108.9(4) . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 C21 112.3(4) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 110.6(4) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C17 109.6(3) . . ?
C21 C22 H22A 109.8 . . ?
C17 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C17 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
N2 C23 C24 124.4(4) . . ?
N2 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
C23 C24 C29 118.0(4) . . ?
C23 C24 C25 120.3(4) . . ?
C29 C24 C25 120.9(4) . . ?
O3 C25 C24 122.1(4) . . ?
O3 C25 C26 120.5(4) . . ?
C24 C25 C26 117.4(4) . . ?
C27 C26 C25 118.8(4) . . ?
C27 C26 C54 123.3(4) . . ?
C25 C26 C54 117.6(4) . . ?
C28 C27 C26 123.4(4) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 C30 118.8(4) . . ?
C29 C28 C30 121.3(4) . . ?
C28 C29 C24 120.5(4) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C31 C30 C33 111.8(4) . . ?
C31 C30 C28 108.1(3) . . ?
C33 C30 C28 110.9(3) . . ?
C31 C30 C32 106.7(3) . . ?
C33 C30 C32 108.1(3) . . ?
C28 C30 C32 111.2(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 118.2(4) . . ?
C38 C33 C30 120.9(4) . . ?
C34 C33 C30 120.9(4) . . ?
C35 C34 C33 121.7(4) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 118.3(4) . . ?
C34 C35 C39 124.8(4) . . ?
C36 C35 C39 116.8(4) . . ?
O4 C36 C37 122.2(4) . . ?
O4 C36 C35 117.1(3) . . ?
C37 C36 C35 120.7(4) . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 C62 121.2(4) . 2_557 ?
C38 C37 C62 118.9(4) . 2_557 ?
C33 C38 C37 121.1(4) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
N7 C39 C35 124.5(4) . . ?
N7 C39 H39 117.7 . . ?
C35 C39 H39 117.7 . . ?
N7 C40 C41 111.9(3) . . ?
N7 C40 C45 107.7(3) . . ?
C41 C40 C45 112.0(4) . . ?
N7 C40 H40 108.4 . . ?
C41 C40 H40 108.4 . . ?
C45 C40 H40 108.4 . . ?
N8 C41 C42 107.0(3) . . ?
N8 C41 C40 108.3(3) . . ?
C42 C41 C40 111.9(3) . . ?
N8 C41 H41 109.8 . . ?
C42 C41 H41 109.8 . . ?
C40 C41 H41 109.8 . . ?
C41 C42 C43 112.7(4) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 C44 110.2(4) . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 C45 109.7(4) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C40 110.6(4) . . ?
C44 C45 H45A 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
N8 C46 C6 123.9(4) . 2_557 ?
N8 C46 H46 118.1 . . ?
C6 C46 H46 118.1 2_557 . ?
N4 C47 C12 125.1(4) . . ?
N4 C47 H47 117.5 . . ?
C12 C47 H47 117.5 . . ?
N4 C48 C49 110.1(4) . . ?
N4 C48 C53 111.0(4) . . ?
C49 C48 C53 110.9(4) . . ?
N4 C48 H48 108.2 . . ?
C49 C48 H48 108.2 . . ?
C53 C48 H48 108.2 . . ?
N3 C49 C48 110.3(4) . . ?
N3 C49 C50 111.0(4) . . ?
C48 C49 C50 111.0(4) . . ?
N3 C49 H49 108.1 . . ?
C48 C49 H49 108.1 . . ?
C50 C49 H49 108.1 . . ?
C49 C50 C51 109.1(4) . . ?
C49 C50 H50A 109.9 . . ?
C51 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C51 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C52 C51 C50 110.7(4) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 C53 111.4(4) . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C48 C53 C52 112.2(4) . . ?
C48 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
C48 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
N3 C54 C26 123.5(4) . . ?
N3 C54 H54 118.2 . . ?
C26 C54 H54 118.2 . . ?
N5 C55 C14 121.2(4) . . ?
N5 C55 H55 119.4 . . ?
C14 C55 H55 119.4 . . ?
N5 C56 C61 112.2(4) . . ?
N5 C56 C57 108.7(3) . . ?
C61 C56 C57 109.7(4) . . ?
N5 C56 H56 108.7 . . ?
C61 C56 H56 108.7 . . ?
C57 C56 H56 108.7 . . ?
N6 C57 C58 110.4(4) . . ?
N6 C57 C56 107.4(3) . . ?
C58 C57 C56 111.6(4) . . ?
N6 C57 H57 109.1 . . ?
C58 C57 H57 109.1 . . ?
C56 C57 H57 109.1 . . ?
C57 C58 C59 109.7(5) . . ?
C57 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
C59 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C58 C59 C60 112.1(5) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C61 C60 C59 110.9(5) . . ?
C61 C60 H60A 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.0 . . ?
C60 C61 C56 111.9(5) . . ?
C60 C61 H61A 109.2 . . ?
C56 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C56 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
N6 C62 C37 120.6(4) . 2_557 ?
N6 C62 H62 119.7 . . ?
C37 C62 H62 119.7 2_557 . ?
C16 N1 C17 118.7(4) . . ?
C23 N2 C18 121.4(4) . . ?
C54 N3 C49 116.1(4) . . ?
C47 N4 C48 117.1(4) . . ?
C55 N5 C56 119.0(4) . . ?
C62 N6 C57 120.0(3) . . ?
C39 N7 C40 115.2(4) . . ?
C46 N8 C41 116.2(4) . . ?
C1 O1 H1 109.5 . . ?
C13 O2 H2 109.5 . . ?
C25 O3 H3A 109.0 . . ?
C36 O4 H4 109.5 . . ?
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 O1 1.333(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.405(6) . ?
C2 C3 1.379(6) . ?
C2 C16 1.485(6) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C4 C7 1.583(6) . ?
C5 C6 1.404(6) . ?
C5 H5 0.9500 . ?
C6 C46 1.479(5) 2_557 ?
C7 C10 1.516(6) . ?
C7 C9 1.525(6) . ?
C7 C8 1.542(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.390(6) . ?
C10 C15 1.418(6) . ?
C11 C12 1.401(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(6) . ?
C12 C47 1.487(6) . ?
C13 C14 1.377(6) . ?
C13 O2 1.382(5) . ?
C14 C15 1.424(6) . ?
C14 C55 1.470(6) . ?
C15 H15 0.9500 . ?
C16 N1 1.270(6) . ?
C16 H16 0.9500 . ?
C17 N1 1.477(5) . ?
C17 C22 1.530(7) . ?
C17 C18 1.546(6) . ?
C17 H17 1.0000 . ?
C18 N2 1.460(6) . ?
C18 C19 1.543(6) . ?
C18 H18 1.0000 . ?
C19 C20 1.474(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.543(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.516(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N2 1.324(6) . ?
C23 C24 1.391(6) . ?
C23 H23 0.9500 . ?
C24 C29 1.401(6) . ?
C24 C25 1.411(6) . ?
C25 O3 1.309(5) . ?
C25 C26 1.453(6) . ?
C26 C27 1.377(6) . ?
C26 C54 1.476(7) . ?
C27 C28 1.367(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(6) . ?
C28 C30 1.564(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.523(6) . ?
C30 C33 1.533(6) . ?
C30 C32 1.565(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.391(6) . ?
C33 C34 1.420(6) . ?
C34 C35 1.397(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.435(6) . ?
C35 C39 1.474(6) . ?
C36 O4 1.338(5) . ?
C36 C37 1.369(6) . ?
C37 C38 1.422(6) . ?
C37 C62 1.462(6) 2_557 ?
C38 H38 0.9500 . ?
C39 N7 1.253(5) . ?
C39 H39 0.9500 . ?
C40 N7 1.475(5) . ?
C40 C41 1.520(6) . ?
C40 C45 1.562(6) . ?
C40 H40 1.0000 . ?
C41 N8 1.475(5) . ?
C41 C42 1.500(6) . ?
C41 H41 1.0000 . ?
C42 C43 1.509(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.512(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.559(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N8 1.273(5) . ?
C46 C6 1.479(5) 2_557 ?
C46 H46 0.9500 . ?
C47 N4 1.251(6) . ?
C47 H47 0.9500 . ?
C48 N4 1.485(5) . ?
C48 C49 1.491(7) . ?
C48 C53 1.510(7) . ?
C48 H48 1.0000 . ?
C49 N3 1.481(6) . ?
C49 C50 1.532(6) . ?
C49 H49 1.0000 . ?
C50 C51 1.555(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.521(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.538(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N3 1.241(6) . ?
C54 H54 0.9500 . ?
C55 N5 1.269(6) . ?
C55 H55 0.9500 . ?
C56 N5 1.446(6) . ?
C56 C61 1.528(7) . ?
C56 C57 1.535(6) . ?
C56 H56 1.0000 . ?
C57 N6 1.446(5) . ?
C57 C58 1.526(7) . ?
C57 H57 1.0000 . ?
C58 C59 1.536(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.559(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.485(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N6 1.300(5) . ?
C62 C37 1.462(6) 2_557 ?
C62 H62 0.9500 . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
O3 H3A 0.8500 . ?
O4 H4 0.8400 . ?
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
O1 C1 C2 C3 -179.6(4) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
O1 C1 C2 C16 0.2(6) . . . . ?
C6 C1 C2 C16 -179.6(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C16 C2 C3 C4 -179.8(4) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C7 -179.5(4) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C7 C4 C5 C6 178.2(4) . . . . ?
C4 C5 C6 C1 2.5(6) . . . . ?
C4 C5 C6 C46 -176.4(3) . . . 2_557 ?
O1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
O1 C1 C6 C46 -2.7(5) . . . 2_557 ?
C2 C1 C6 C46 177.1(3) . . . 2_557 ?
C3 C4 C7 C10 -105.3(4) . . . . ?
C5 C4 C7 C10 74.7(4) . . . . ?
C3 C4 C7 C9 131.0(4) . . . . ?
C5 C4 C7 C9 -49.0(5) . . . . ?
C3 C4 C7 C8 13.8(5) . . . . ?
C5 C4 C7 C8 -166.2(3) . . . . ?
C9 C7 C10 C11 -161.7(4) . . . . ?
C8 C7 C10 C11 -42.7(5) . . . . ?
C4 C7 C10 C11 77.5(5) . . . . ?
C9 C7 C10 C15 15.3(6) . . . . ?
C8 C7 C10 C15 134.3(4) . . . . ?
C4 C7 C10 C15 -105.5(4) . . . . ?
C15 C10 C11 C12 -3.1(6) . . . . ?
C7 C10 C11 C12 174.0(4) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C10 C11 C12 C47 -175.3(4) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C47 C12 C13 C14 176.4(4) . . . . ?
C11 C12 C13 O2 -175.2(4) . . . . ?
C47 C12 C13 O2 1.4(6) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
O2 C13 C14 C15 176.1(4) . . . . ?
C12 C13 C14 C55 -179.7(4) . . . . ?
O2 C13 C14 C55 -4.8(6) . . . . ?
C11 C10 C15 C14 3.9(6) . . . . ?
C7 C10 C15 C14 -173.3(4) . . . . ?
C13 C14 C15 C10 -3.1(6) . . . . ?
C55 C14 C15 C10 177.8(4) . . . . ?
C3 C2 C16 N1 -176.5(4) . . . . ?
C1 C2 C16 N1 3.6(6) . . . . ?
N1 C17 C18 N2 -58.6(4) . . . . ?
C22 C17 C18 N2 -176.8(3) . . . . ?
N1 C17 C18 C19 -178.6(4) . . . . ?
C22 C17 C18 C19 63.2(5) . . . . ?
N2 C18 C19 C20 -179.7(4) . . . . ?
C17 C18 C19 C20 -61.5(5) . . . . ?
C18 C19 C20 C21 57.5(5) . . . . ?
C19 C20 C21 C22 -56.0(6) . . . . ?
C20 C21 C22 C17 56.7(6) . . . . ?
N1 C17 C22 C21 -177.3(4) . . . . ?
C18 C17 C22 C21 -61.1(5) . . . . ?
N2 C23 C24 C29 173.9(4) . . . . ?
N2 C23 C24 C25 4.1(6) . . . . ?
C23 C24 C25 O3 -9.1(6) . . . . ?
C29 C24 C25 O3 -178.6(4) . . . . ?
C23 C24 C25 C26 170.9(4) . . . . ?
C29 C24 C25 C26 1.4(6) . . . . ?
O3 C25 C26 C27 178.6(4) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
O3 C25 C26 C54 5.2(6) . . . . ?
C24 C25 C26 C54 -174.7(4) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C54 C26 C27 C28 173.2(4) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C26 C27 C28 C30 -168.4(4) . . . . ?
C27 C28 C29 C24 -0.9(6) . . . . ?
C30 C28 C29 C24 168.2(4) . . . . ?
C23 C24 C29 C28 -170.0(4) . . . . ?
C25 C24 C29 C28 -0.3(6) . . . . ?
C27 C28 C30 C31 73.9(5) . . . . ?
C29 C28 C30 C31 -95.2(5) . . . . ?
C27 C28 C30 C33 -49.0(5) . . . . ?
C29 C28 C30 C33 142.0(4) . . . . ?
C27 C28 C30 C32 -169.3(3) . . . . ?
C29 C28 C30 C32 21.6(5) . . . . ?
C31 C30 C33 C38 -5.5(6) . . . . ?
C28 C30 C33 C38 115.2(5) . . . . ?
C32 C30 C33 C38 -122.7(4) . . . . ?
C31 C30 C33 C34 175.1(4) . . . . ?
C28 C30 C33 C34 -64.2(5) . . . . ?
C32 C30 C33 C34 57.9(5) . . . . ?
C38 C33 C34 C35 1.9(7) . . . . ?
C30 C33 C34 C35 -178.7(4) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
C33 C34 C35 C39 -178.6(4) . . . . ?
C34 C35 C36 O4 179.6(4) . . . . ?
C39 C35 C36 O4 -2.3(6) . . . . ?
C34 C35 C36 C37 -2.6(7) . . . . ?
C39 C35 C36 C37 175.5(4) . . . . ?
O4 C36 C37 C38 -177.8(4) . . . . ?
C35 C36 C37 C38 4.5(7) . . . . ?
O4 C36 C37 C62 -0.1(7) . . . 2_557 ?
C35 C36 C37 C62 -177.8(4) . . . 2_557 ?
C34 C33 C38 C37 0.0(6) . . . . ?
C30 C33 C38 C37 -179.4(4) . . . . ?
C36 C37 C38 C33 -3.2(7) . . . . ?
C62 C37 C38 C33 179.1(4) 2_557 . . . ?
C34 C35 C39 N7 -1.1(7) . . . . ?
C36 C35 C39 N7 -179.1(4) . . . . ?
N7 C40 C41 N8 -70.5(4) . . . . ?
C45 C40 C41 N8 168.5(4) . . . . ?
N7 C40 C41 C42 171.8(4) . . . . ?
C45 C40 C41 C42 50.8(5) . . . . ?
N8 C41 C42 C43 -173.4(4) . . . . ?
C40 C41 C42 C43 -54.8(5) . . . . ?
C41 C42 C43 C44 59.6(6) . . . . ?
C42 C43 C44 C45 -59.5(6) . . . . ?
C43 C44 C45 C40 56.0(6) . . . . ?
N7 C40 C45 C44 -175.1(4) . . . . ?
C41 C40 C45 C44 -51.8(6) . . . . ?
C13 C12 C47 N4 -158.3(4) . . . . ?
C11 C12 C47 N4 18.2(7) . . . . ?
N4 C48 C49 N3 -54.1(5) . . . . ?
C53 C48 C49 N3 -177.4(4) . . . . ?
N4 C48 C49 C50 -177.6(4) . . . . ?
C53 C48 C49 C50 59.2(5) . . . . ?
N3 C49 C50 C51 177.2(4) . . . . ?
C48 C49 C50 C51 -59.7(6) . . . . ?
C49 C50 C51 C52 56.8(6) . . . . ?
C50 C51 C52 C53 -53.6(6) . . . . ?
N4 C48 C53 C52 -177.9(5) . . . . ?
C49 C48 C53 C52 -55.2(6) . . . . ?
C51 C52 C53 C48 52.8(7) . . . . ?
C27 C26 C54 N3 38.1(7) . . . . ?
C25 C26 C54 N3 -148.8(4) . . . . ?
C13 C14 C55 N5 4.1(7) . . . . ?
C15 C14 C55 N5 -176.8(4) . . . . ?
N5 C56 C57 N6 -57.7(5) . . . . ?
C61 C56 C57 N6 179.3(4) . . . . ?
N5 C56 C57 C58 -178.9(4) . . . . ?
C61 C56 C57 C58 58.1(5) . . . . ?
N6 C57 C58 C59 -175.6(4) . . . . ?
C56 C57 C58 C59 -56.2(5) . . . . ?
C57 C58 C59 C60 53.6(7) . . . . ?
C58 C59 C60 C61 -54.1(8) . . . . ?
C59 C60 C61 C56 56.0(7) . . . . ?
N5 C56 C61 C60 -179.0(4) . . . . ?
C57 C56 C61 C60 -58.2(6) . . . . ?
C2 C16 N1 C17 -177.2(3) . . . . ?
C22 C17 N1 C16 -125.1(4) . . . . ?
C18 C17 N1 C16 118.1(4) . . . . ?
C24 C23 N2 C18 -161.0(4) . . . . ?
C19 C18 N2 C23 -149.3(4) . . . . ?
C17 C18 N2 C23 91.8(5) . . . . ?
C26 C54 N3 C49 -167.6(4) . . . . ?
C48 C49 N3 C54 110.3(5) . . . . ?
C50 C49 N3 C54 -126.2(5) . . . . ?
C12 C47 N4 C48 -179.5(4) . . . . ?
C49 C48 N4 C47 121.1(5) . . . . ?
C53 C48 N4 C47 -115.7(5) . . . . ?
C14 C55 N5 C56 177.7(4) . . . . ?
C61 C56 N5 C55 -127.5(4) . . . . ?
C57 C56 N5 C55 111.0(4) . . . . ?
C37 C62 N6 C57 180.0(4) 2_557 . . . ?
C58 C57 N6 C62 -91.6(5) . . . . ?
C56 C57 N6 C62 146.6(4) . . . . ?
C35 C39 N7 C40 175.1(4) . . . . ?
C41 C40 N7 C39 113.2(4) . . . . ?
C45 C40 N7 C39 -123.3(5) . . . . ?
C6 C46 N8 C41 173.2(3) 2_557 . . . ?
C42 C41 N8 C46 -97.8(4) . . . . ?
C40 C41 N8 C46 141.4(4) . . . . ?
