#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:28:40 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/74/7157489.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_7157489
loop_
_publ_author_name
'Danjo, Hiroshi'
'Masuda, Yuhki'
'Kidena, Yuki'
'Kawahata, Masatoshi'
'Ohara, Kazuaki'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Preparation of cage-shaped hexakis(spiroborate)s.
;
_journal_issue                   19
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3717
_journal_page_last               3723
_journal_paper_doi               10.1039/d0ob00518e
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C210 H270 B6 N6 O24'
_chemical_formula_weight         3327.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.922(9)
_cell_length_b                   30.652(6)
_cell_length_c                   19.133(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     25078(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Beamline Scheduling Software at BL38B1'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'ADSC QUANTUM 315'
_diffrn_measurement_method       'PHI SCAN'
_diffrn_radiation_source         'SPring-8 BL38B1 beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27674
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        23.306
_diffrn_reflns_theta_max         23.306
_diffrn_reflns_theta_min         1.444
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.881
_exptl_crystal_description       needle
_exptl_crystal_F_000             7176
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         14383
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.338
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.1064
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3231
_refine_ls_wR_factor_ref         0.3545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9146
_reflns_number_total             14383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00518e2.cif
_cod_data_source_block           c2_m_sq
_cod_depositor_comments
'Adding full bibliography for 7157489--7157490.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7157489
_shelx_shelxl_version_number     2018/3
_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   0.994
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.22661(11) 0.37031(12) 0.3739(2) 0.0704(11) Uani 1 1 d . . . . .
H1 H 0.237053 0.369828 0.332062 0.085 Uiso 1 1 calc R U . . .
C2 C 0.19494(12) 0.37073(12) 0.3704(2) 0.0727(11) Uani 1 1 d . . . . .
C3 C 0.17914(12) 0.37251(13) 0.4311(2) 0.0760(11) Uani 1 1 d . . . . .
C4 C 0.19460(12) 0.37316(13) 0.4962(2) 0.0778(12) Uani 1 1 d . . . . .
H4 H 0.183439 0.375025 0.536851 0.093 Uiso 1 1 calc R U . . .
C5 C 0.22789(11) 0.37099(12) 0.5022(2) 0.0694(11) Uani 1 1 d . . . . .
C6 C 0.24528(11) 0.36890(11) 0.57124(19) 0.0679(11) Uani 1 1 d . . . . .
C7 C 0.22917(11) 0.36714(12) 0.6328(2) 0.0727(11) Uani 1 1 d . . . . .
H7 H 0.206967 0.367975 0.629865 0.087 Uiso 1 1 calc R U . . .
C8 C 0.24598(15) 0.36425(12) 0.6957(2) 0.0826(14) Uani 1 1 d . . . . .
C9 C 0.27868(13) 0.36469(12) 0.7019(2) 0.0768(12) Uani 1 1 d . . . . .
C10 C 0.29489(12) 0.36726(12) 0.6446(2) 0.0753(11) Uani 1 1 d . . . . .
H10 H 0.317095 0.368093 0.649364 0.090 Uiso 1 1 calc R U . . .
C11 C 0.27807(12) 0.36872(11) 0.57610(19) 0.0696(11) Uani 1 1 d . . . . .
C12 C 0.29463(10) 0.36920(11) 0.51313(19) 0.0655(10) Uani 1 1 d . . . . .
C13 C 0.32790(12) 0.36741(12) 0.5178(2) 0.0788(12) Uani 1 1 d . . . . .
H13 H 0.339340 0.367012 0.562606 0.095 Uiso 1 1 calc R U . . .
C14 C 0.34352(12) 0.36625(13) 0.4587(2) 0.0789(12) Uani 1 1 d . . . . .
C15 C 0.32655(12) 0.36643(12) 0.3928(2) 0.0727(11) Uani 1 1 d . . . . .
C16 C 0.29512(12) 0.36812(12) 0.3860(2) 0.0732(12) Uani 1 1 d . . . . .
H16 H 0.284234 0.368434 0.340610 0.088 Uiso 1 1 calc R U . . .
C17 C 0.27810(10) 0.36945(11) 0.44664(19) 0.0651(10) Uani 1 1 d . . . . .
C18 C 0.24425(11) 0.37060(11) 0.44111(18) 0.0658(11) Uani 1 1 d . . . . .
C19 C 0.07212(12) 0.40569(15) 0.2367(3) 0.1054(16) Uani 1 1 d . . . . .
C20 C 0.09663(12) 0.38511(15) 0.2725(3) 0.0911(13) Uani 1 1 d . . . . .
C21 C 0.09904(13) 0.33945(15) 0.2795(3) 0.0950(14) Uani 1 1 d . . . . .
C22 C 0.07623(16) 0.31267(19) 0.2507(4) 0.134(2) Uani 1 1 d . . . . .
H22 H 0.078206 0.281842 0.253657 0.161 Uiso 1 1 calc R U . . .
C23 C 0.04946(18) 0.3324(2) 0.2160(5) 0.162(3) Uani 1 1 d . . . . .
C24 C 0.0255(2) 0.3055(3) 0.1797(8) 0.252(6) Uani 1 1 d . . . . .
H24 H 0.027381 0.274673 0.181993 0.302 Uiso 1 1 calc R U . . .
C25 C 0.0008(3) 0.3234(4) 0.1431(10) 0.328(11) Uani 1 1 d . . . . .
H25 H -0.015435 0.305188 0.122814 0.394 Uiso 1 1 calc R U . . .
C26 C -0.0014(3) 0.3691(4) 0.1342(10) 0.345(12) Uani 1 1 d . . . . .
H26 H -0.019090 0.381587 0.108355 0.414 Uiso 1 1 calc R U . . .
C27 C 0.02201(18) 0.3951(2) 0.1629(6) 0.208(5) Uani 1 1 d . . . . .
H27 H 0.021525 0.425483 0.152698 0.249 Uiso 1 1 calc R U . . .
C28 C 0.04683(15) 0.37824(19) 0.2073(5) 0.147(3) Uani 1 1 d . . . . .
C29 C 0.07054(13) 0.45371(17) 0.2342(3) 0.1039(16) Uani 1 1 d . . . . .
C30 C 0.09506(14) 0.47697(16) 0.2093(3) 0.1043(16) Uani 1 1 d . . . . .
H30 H 0.112060 0.461675 0.192035 0.125 Uiso 1 1 calc R U . . .
C31 C 0.04603(16) 0.47782(19) 0.2586(5) 0.147(3) Uani 1 1 d . . . . .
H31 H 0.028899 0.462765 0.275732 0.177 Uiso 1 1 calc R U . . .
C32 C 0.26322(11) 0.40570(13) 0.98811(18) 0.0743(11) Uani 1 1 d . . . . .
C33 C 0.26282(12) 0.38229(14) 0.9277(2) 0.0835(13) Uani 1 1 d . . . . .
C34 C 0.26286(12) 0.33576(14) 0.9259(2) 0.0868(13) Uani 1 1 d . . . . .
C35 C 0.26366(12) 0.31233(14) 0.9843(2) 0.0921(14) Uani 1 1 d . . . . .
H35 H 0.264123 0.281373 0.982242 0.110 Uiso 1 1 calc R U . . .
C36 C 0.26384(12) 0.33424(14) 1.0507(2) 0.0858(13) Uani 1 1 d . . . . .
C37 C 0.26455(13) 0.31165(15) 1.1142(2) 0.0996(15) Uani 1 1 d . . . . .
H37 H 0.264446 0.280658 1.113428 0.120 Uiso 1 1 calc R U . . .
C38 C 0.26537(15) 0.33213(18) 1.1762(2) 0.1173(19) Uani 1 1 d . . . . .
H38 H 0.265876 0.315638 1.218347 0.141 Uiso 1 1 calc R U . . .
C39 C 0.26549(15) 0.37791(18) 1.1791(2) 0.1122(18) Uani 1 1 d . . . . .
H39 H 0.266514 0.392537 1.223019 0.135 Uiso 1 1 calc R U . . .
C40 C 0.26412(12) 0.40126(15) 1.1177(2) 0.0945(15) Uani 1 1 d . . . . .
H40 H 0.263630 0.432207 1.119942 0.113 Uiso 1 1 calc R U . . .
C41 C 0.26343(11) 0.38125(14) 1.0521(2) 0.0799(12) Uani 1 1 d . . . . .
C42 C 0.26315(11) 0.45328(13) 0.98781(19) 0.0713(11) Uani 1 1 d . . . . .
C43 C 0.28831(18) 0.47746(19) 0.9780(5) 0.173(4) Uani 1 1 d . . . . .
H43 H 0.307256 0.462831 0.970619 0.207 Uiso 1 1 calc R U . . .
C44 C 0.23828(17) 0.4771(2) 0.9919(5) 0.162(3) Uani 1 1 d . . . . .
H44 H 0.218902 0.462553 0.995168 0.195 Uiso 1 1 calc R U . . .
C45 C 0.44681(11) 0.40591(15) 0.2991(3) 0.0870(13) Uani 1 1 d . . . . .
C46 C 0.42300(12) 0.38293(14) 0.3251(3) 0.0865(13) Uani 1 1 d . . . . .
C47 C 0.42104(13) 0.33669(16) 0.3245(3) 0.0953(14) Uani 1 1 d . . . . .
C48 C 0.44317(16) 0.31222(19) 0.2971(4) 0.133(2) Uani 1 1 d . . . . .
H48 H 0.441753 0.281290 0.296868 0.159 Uiso 1 1 calc R U . . .
C49 C 0.46880(16) 0.3338(2) 0.2684(4) 0.132(2) Uani 1 1 d . . . . .
C50 C 0.4926(2) 0.3091(2) 0.2427(6) 0.181(4) Uani 1 1 d . . . . .
H50 H 0.491181 0.278204 0.242623 0.217 Uiso 1 1 calc R U . . .
C51 C 0.5185(2) 0.3295(3) 0.2171(6) 0.207(5) Uani 1 1 d . . . . .
H51 H 0.533973 0.312594 0.196972 0.248 Uiso 1 1 calc R U . . .
C52 C 0.5214(2) 0.3753(3) 0.2213(6) 0.192(4) Uani 1 1 d . . . . .
H52 H 0.539576 0.389232 0.206865 0.231 Uiso 1 1 calc R U . . .
C53 C 0.49794(14) 0.3995(2) 0.2464(4) 0.133(2) Uani 1 1 d . . . . .
H53 H 0.499835 0.430353 0.247474 0.160 Uiso 1 1 calc R U . . .
C54 C 0.47082(14) 0.37997(18) 0.2711(3) 0.1148(18) Uani 1 1 d . . . . .
C55 C 0.44669(10) 0.45386(15) 0.2987(3) 0.0858(13) Uani 1 1 d . . . . .
C56 C 0.44375(11) 0.47728(15) 0.3590(3) 0.0922(13) Uani 1 1 d . . . . .
H56 H 0.441670 0.462132 0.401649 0.111 Uiso 1 1 calc R U . . .
C57 C 0.44863(11) 0.47815(15) 0.2368(3) 0.0934(14) Uani 1 1 d . . . . .
H57 H 0.449979 0.463108 0.193715 0.112 Uiso 1 1 calc R U . . .
B1 B 0.14254(15) 0.36864(18) 0.3364(3) 0.0914(16) Uani 1 1 d . . . . .
B2 B 0.26325(17) 0.36028(17) 0.8121(3) 0.0956(18) Uani 1 1 d . . . . .
B3 B 0.37818(14) 0.36210(19) 0.3754(3) 0.0892(16) Uani 1 1 d . . . . .
O1 O 0.17436(7) 0.36979(9) 0.31206(14) 0.0848(9) Uani 1 1 d . . . . .
O2 O 0.14751(8) 0.37353(10) 0.41459(16) 0.0925(9) Uani 1 1 d . . . . .
O3 O 0.23501(8) 0.36108(10) 0.76095(14) 0.0936(10) Uani 1 1 d . . . . .
O4 O 0.28997(9) 0.36170(10) 0.77045(14) 0.0954(10) Uani 1 1 d . . . . .
O5 O 0.37458(8) 0.36313(10) 0.45203(16) 0.0915(9) Uani 1 1 d . . . . .
O6 O 0.34657(7) 0.36504(10) 0.34072(15) 0.0878(9) Uani 1 1 d . . . . .
O7 O 0.12236(7) 0.40426(9) 0.30487(16) 0.0871(9) Uani 1 1 d . . . . .
O8 O 0.12537(8) 0.32838(10) 0.31701(17) 0.0941(9) Uani 1 1 d . . . . .
O9 O 0.26301(9) 0.39820(9) 0.86171(13) 0.1023(11) Uani 1 1 d . . . . .
O10 O 0.26321(9) 0.32167(9) 0.85889(14) 0.1010(10) Uani 1 1 d . . . . .
O11 O 0.39842(7) 0.39980(9) 0.35522(15) 0.0846(8) Uani 1 1 d . . . . .
O12 O 0.39522(9) 0.32310(10) 0.35444(19) 0.1042(10) Uani 1 1 d . . . . .
C58 C 0.66178(16) 0.2330(2) 0.2032(3) 0.137(2) Uani 1 1 d D . . . .
H58A H 0.650619 0.258899 0.219225 0.165 Uiso 1 1 calc R U . . .
H58B H 0.653356 0.207201 0.226352 0.165 Uiso 1 1 calc R U . . .
C59 C 0.69492(15) 0.2373(2) 0.2280(3) 0.1193(18) Uani 1 1 d D . . . .
H59A H 0.704517 0.260523 0.200974 0.143 Uiso 1 1 calc R U . . .
H59B H 0.705872 0.209604 0.219786 0.143 Uiso 1 1 calc R U . . .
C60 C 0.69898(15) 0.24824(18) 0.3043(3) 0.1189(18) Uani 1 1 d D . . . .
H60A H 0.688686 0.276536 0.311958 0.143 Uiso 1 1 calc R U . . .
H60B H 0.688438 0.225704 0.330855 0.143 Uiso 1 1 calc R U . . .
C61 C 0.73238(16) 0.25101(18) 0.3320(4) 0.129(2) Uani 1 1 d D . . . .
H61A H 0.733691 0.258226 0.382072 0.193 Uiso 1 1 calc R U . . .
H61B H 0.742605 0.222881 0.325558 0.193 Uiso 1 1 calc R U . . .
H61C H 0.742854 0.273731 0.306654 0.193 Uiso 1 1 calc R U . . .
C62 C 0.6634(2) 0.2690(3) 0.0881(4) 0.165(3) Uani 1 1 d D . . . .
H62A H 0.686556 0.270986 0.093542 0.198 Uiso 1 1 calc R U . . .
H62B H 0.657017 0.266056 0.037402 0.198 Uiso 1 1 calc R U . . .
C63 C 0.6506(2) 0.3100(3) 0.1130(5) 0.185(4) Uani 1 1 d D . . . .
H63A H 0.661817 0.317619 0.158749 0.222 Uiso 1 1 calc R U . . .
H63B H 0.628340 0.305364 0.120795 0.222 Uiso 1 1 calc R U . . .
C64 C 0.6528(2) 0.3484(5) 0.0633(7) 0.234(6) Uani 1 1 d D . . . .
H64A H 0.674546 0.349757 0.049991 0.281 Uiso 1 1 calc R U . . .
H64B H 0.639198 0.341983 0.020081 0.281 Uiso 1 1 calc R U . . .
C65 C 0.6442(4) 0.3936(5) 0.0883(10) 0.337(11) Uani 1 1 d D . . . .
H65A H 0.646737 0.414861 0.050980 0.505 Uiso 1 1 calc R U . . .
H65B H 0.622430 0.393546 0.099911 0.505 Uiso 1 1 calc R U . . .
H65C H 0.657955 0.401360 0.129970 0.505 Uiso 1 1 calc R U . . .
C66 C 0.61772(17) 0.2208(3) 0.1121(5) 0.182(3) Uani 1 1 d D U . . .
H66A H 0.612103 0.193744 0.136291 0.219 Uiso 1 1 calc R U . . .
H66B H 0.606639 0.245391 0.132592 0.219 Uiso 1 1 calc R U . . .
C67 C 0.6071(2) 0.2171(5) 0.0347(6) 0.271(6) Uani 1 1 d D U . . .
H67A H 0.622138 0.199396 0.010379 0.325 Uiso 1 1 calc R U . . .
H67B H 0.605708 0.246423 0.012852 0.325 Uiso 1 1 calc R U . . .
C68 C 0.5732(3) 0.1940(8) 0.0286(10) 0.425(11) Uani 1 1 d D U . . .
H68A H 0.574408 0.162978 0.042705 0.510 Uiso 1 1 calc R U . . .
H68B H 0.558169 0.209555 0.056229 0.510 Uiso 1 1 calc R U . . .
C69 C 0.5655(6) 0.1994(14) -0.0486(13) 0.75(3) Uani 1 1 d D U . . .
H69A H 0.544841 0.186688 -0.062003 1.119 Uiso 1 1 calc R U . . .
H69B H 0.565207 0.230462 -0.060542 1.119 Uiso 1 1 calc R U . . .
H69C H 0.581254 0.184432 -0.073908 1.119 Uiso 1 1 calc R U . . .
C70 C 0.6720(2) 0.1896(3) 0.0955(4) 0.157(3) Uani 1 1 d D . . . .
H70A H 0.667381 0.188191 0.043934 0.188 Uiso 1 1 calc R U . . .
H70B H 0.694728 0.194674 0.105411 0.188 Uiso 1 1 calc R U . . .
C71 C 0.6637(2) 0.1470(3) 0.1267(5) 0.171(3) Uani 1 1 d D . . . .
H71A H 0.669193 0.147971 0.178008 0.205 Uiso 1 1 calc R U . . .
H71B H 0.640806 0.142600 0.118716 0.205 Uiso 1 1 calc R U . . .
C72 C 0.6797(2) 0.1098(4) 0.0972(6) 0.199(4) Uani 1 1 d D . . . .
H72A H 0.673944 0.109513 0.045931 0.239 Uiso 1 1 calc R U . . .
H72B H 0.702460 0.115366 0.104148 0.239 Uiso 1 1 calc R U . . .
C73 C 0.6742(3) 0.0670(3) 0.1231(7) 0.226(5) Uani 1 1 d D . . . .
H73A H 0.686399 0.045724 0.098594 0.339 Uiso 1 1 calc R U . . .
H73B H 0.680578 0.065872 0.173521 0.339 Uiso 1 1 calc R U . . .
H73C H 0.651914 0.059988 0.115001 0.339 Uiso 1 1 calc R U . . .
N1 N 0.65378(14) 0.2283(2) 0.1248(3) 0.148(2) Uani 1 1 d D . . . .
C74 C 0.41103(17) 0.2610(3) 0.5236(5) 0.146(2) Uani 1 1 d . . . . .
H74A H 0.433984 0.261994 0.534723 0.175 Uiso 1 1 calc R U . . .
H74B H 0.405330 0.285409 0.491071 0.175 Uiso 1 1 calc R U . . .
C75 C 0.3963(2) 0.2682(3) 0.5875(5) 0.161(3) Uani 1 1 d . . . . .
H75A H 0.400738 0.243373 0.619888 0.194 Uiso 1 1 calc R U . . .
H75B H 0.373357 0.270329 0.576904 0.194 Uiso 1 1 calc R U . . .
C76 C 0.4087(2) 0.3104(4) 0.6223(6) 0.190(4) Uani 1 1 d . . . . .
H76A H 0.405057 0.334751 0.588572 0.228 Uiso 1 1 calc R U . . .
H76B H 0.431591 0.307648 0.633503 0.228 Uiso 1 1 calc R U . . .
C77 C 0.3933(3) 0.3219(5) 0.6907(7) 0.264(6) Uani 1 1 d . . . . .
H77A H 0.402223 0.349105 0.710368 0.395 Uiso 1 1 calc R U . . .
H77B H 0.370695 0.325401 0.679965 0.395 Uiso 1 1 calc R U . . .
H77C H 0.397253 0.298275 0.724936 0.395 Uiso 1 1 calc R U . . .
C78 C 0.4150(2) 0.1816(3) 0.5300(6) 0.191(4) Uani 1 1 d . . . . .
H78A H 0.404250 0.181589 0.573733 0.230 Uiso 1 1 calc R U . . .
H78B H 0.409096 0.154321 0.504495 0.230 Uiso 1 1 calc R U . . .
C79 C 0.4486(2) 0.1807(4) 0.5490(6) 0.243(6) Uani 1 1 d . . . . .
H79A H 0.454544 0.203715 0.584045 0.292 Uiso 1 1 calc R U . . .
H79B H 0.460102 0.186013 0.507054 0.292 Uiso 1 1 calc R U . . .
C80 C 0.4573(3) 0.1330(4) 0.5815(8) 0.255(7) Uani 1 1 d . . . . .
H80A H 0.442534 0.124835 0.616397 0.306 Uiso 1 1 calc R U . . .
H80B H 0.456059 0.110686 0.543952 0.306 Uiso 1 1 calc R U . . .
C81 C 0.4912(4) 0.1361(7) 0.6171(11) 0.447(18) Uani 1 1 d . . . . .
H81A H 0.497387 0.107802 0.637616 0.671 Uiso 1 1 calc R U . . .
H81B H 0.505447 0.144210 0.582004 0.671 Uiso 1 1 calc R U . . .
H81C H 0.491987 0.158292 0.654101 0.671 Uiso 1 1 calc R U . . .
C82 C 0.4170(2) 0.2199(3) 0.4160(5) 0.182(3) Uani 1 1 d . U . . .
H82A H 0.439836 0.224839 0.424960 0.219 Uiso 1 1 calc R U . . .
H82B H 0.408201 0.245202 0.388865 0.219 Uiso 1 1 calc R U . . .
C83 C 0.4118(3) 0.1781(3) 0.3699(8) 0.256(5) Uani 1 1 d . U . . .
H83A H 0.389178 0.171023 0.364355 0.307 Uiso 1 1 calc R U . . .
H83B H 0.422931 0.153210 0.393553 0.307 Uiso 1 1 calc R U . . .
C84 C 0.4240(4) 0.1853(4) 0.2957(8) 0.304(8) Uani 1 1 d . U . . .
H84A H 0.415641 0.213659 0.277661 0.365 Uiso 1 1 calc R U . . .
H84B H 0.447019 0.188399 0.302703 0.365 Uiso 1 1 calc R U . . .
C85 C 0.4171(7) 0.1526(8) 0.2399(14) 0.481(17) Uani 1 1 d . U . . .
H85A H 0.426297 0.161992 0.197226 0.721 Uiso 1 1 calc R U . . .
H85B H 0.425925 0.124423 0.255229 0.721 Uiso 1 1 calc R U . . .
H85C H 0.394362 0.149833 0.230038 0.721 Uiso 1 1 calc R U . . .
C86 C 0.36546(16) 0.2133(3) 0.4752(5) 0.158(3) Uani 1 1 d . . . . .
H86A H 0.360763 0.185401 0.450379 0.189 Uiso 1 1 calc R U . . .
H86B H 0.357320 0.211037 0.521908 0.189 Uiso 1 1 calc R U . . .
C87 C 0.34844(18) 0.2484(2) 0.4358(5) 0.160(3) Uani 1 1 d . . . . .
H87A H 0.355949 0.250429 0.388468 0.192 Uiso 1 1 calc R U . . .
H87B H 0.352973 0.276500 0.460072 0.192 Uiso 1 1 calc R U . . .
C88 C 0.3139(2) 0.2409(2) 0.4290(4) 0.149(3) Uani 1 1 d . . . . .
H88A H 0.304115 0.261910 0.394488 0.179 Uiso 1 1 calc R U . . .
H88B H 0.309770 0.211188 0.410002 0.179 Uiso 1 1 calc R U . . .
C89 C 0.29883(19) 0.2452(2) 0.4949(4) 0.152(3) Uani 1 1 d . . . . .
H89A H 0.276333 0.239823 0.485844 0.228 Uiso 1 1 calc R U . . .
H89B H 0.307886 0.223957 0.529092 0.228 Uiso 1 1 calc R U . . .
H89C H 0.302220 0.274771 0.513549 0.228 Uiso 1 1 calc R U . . .
N2 N 0.40289(15) 0.2189(2) 0.4862(4) 0.157(2) Uani 1 1 d . . . . .
C90 C 0.3312(3) 0.4586(3) 0.2282(7) 0.099(3) Uani 0.5 1 d D . P A -1
H90A H 0.317430 0.466379 0.185893 0.119 Uiso 0.5 1 calc R U P A -1
H90B H 0.321171 0.434335 0.251921 0.119 Uiso 0.5 1 calc R U P A -1
C91 C 0.3620(4) 0.4429(8) 0.2056(13) 0.125(8) Uani 0.5 1 d D . P A -1
H91A H 0.370991 0.465780 0.176863 0.151 Uiso 0.5 1 calc R U P A -1
H91B H 0.376687 0.438046 0.247686 0.151 Uiso 0.5 1 calc R U P A -1
C92 C 0.3588(5) 0.4022(8) 0.1648(11) 0.130(7) Uani 0.5 1 d D . P A -1
H92A H 0.344085 0.407873 0.122994 0.155 Uiso 0.5 1 calc R U P A -1
H92B H 0.348889 0.380277 0.193639 0.155 Uiso 0.5 1 calc R U P A -1
C93 C 0.3881(5) 0.3819(5) 0.1397(10) 0.177(8) Uani 0.5 1 d D . P A -1
H93A H 0.382515 0.355144 0.113363 0.265 Uiso 0.5 1 calc R U P A -1
H93B H 0.397941 0.402503 0.109231 0.265 Uiso 0.5 1 calc R U P A -1
H93C H 0.402768 0.374774 0.180215 0.265 Uiso 0.5 1 calc R U P A -1
C94 C 0.3547(3) 0.5332(3) 0.2569(5) 0.091(3) Uani 0.5 1 d D . P A -1
H94A H 0.354604 0.556439 0.292833 0.109 Uiso 0.5 1 calc R U P A -1
H94B H 0.376254 0.521610 0.258242 0.109 Uiso 0.5 1 calc R U P A -1
C95 C 0.3467(7) 0.5530(7) 0.1877(11) 0.138(8) Uani 0.5 1 d D . P A -1
H95A H 0.325936 0.566874 0.188134 0.165 Uiso 0.5 1 calc R U P A -1
H95B H 0.344698 0.529202 0.152546 0.165 Uiso 0.5 1 calc R U P A -1
C96 C 0.3691(8) 0.5866(13) 0.1628(17) 0.25(2) Uani 0.5 1 d D . P A -1
H96A H 0.371263 0.610576 0.197457 0.298 Uiso 0.5 1 calc R U P A -1
H96B H 0.389969 0.572850 0.161487 0.298 Uiso 0.5 1 calc R U P A -1
C97 C 0.3596(6) 0.6057(8) 0.0914(13) 0.252(13) Uani 0.5 1 d D . P A -1
H97A H 0.375254 0.627047 0.079395 0.379 Uiso 0.5 1 calc R U P A -1
H97B H 0.357984 0.582396 0.056306 0.379 Uiso 0.5 1 calc R U P A -1
H97C H 0.339241 0.620194 0.092344 0.379 Uiso 0.5 1 calc R U P A -1
C98 C 0.3473(3) 0.4799(3) 0.3492(5) 0.112(3) Uani 0.5 1 d D . P A -1
H98A H 0.334217 0.455266 0.362980 0.134 Uiso 0.5 1 calc R U P A -1
H98B H 0.368500 0.468144 0.343908 0.134 Uiso 0.5 1 calc R U P A -1
C99 C 0.3498(3) 0.5130(3) 0.4086(7) 0.126(4) Uani 0.5 1 d D . P A -1
H99A H 0.328875 0.524978 0.415830 0.151 Uiso 0.5 1 calc R U P A -1
H99B H 0.363594 0.537458 0.397329 0.151 Uiso 0.5 1 calc R U P A -1
C100 C 0.3637(5) 0.4888(5) 0.4759(7) 0.169(8) Uani 0.5 1 d D . P A -1
H10A H 0.351161 0.462482 0.484261 0.203 Uiso 0.5 1 calc R U P A -1
H10B H 0.385493 0.479780 0.470739 0.203 Uiso 0.5 1 calc R U P A -1
C101 C 0.3626(7) 0.5198(6) 0.5345(11) 0.279(15) Uani 0.5 1 d D . P A -1
H10C H 0.371129 0.505850 0.578159 0.418 Uiso 0.5 1 calc R U P A -1
H10D H 0.375028 0.545664 0.525516 0.418 Uiso 0.5 1 calc R U P A -1
H10E H 0.340859 0.528448 0.538973 0.418 Uiso 0.5 1 calc R U P A -1
C102 C 0.3003(3) 0.5168(3) 0.2793(8) 0.127(4) Uani 0.5 1 d D U P A -1
H10F H 0.301742 0.544588 0.305736 0.153 Uiso 0.5 1 calc R U P A -1
H10G H 0.291235 0.523155 0.231046 0.153 Uiso 0.5 1 calc R U P A -1
C103 C 0.2795(4) 0.4866(4) 0.3131(10) 0.168(7) Uani 0.5 1 d D U P A -1
H10H H 0.285495 0.456937 0.298875 0.202 Uiso 0.5 1 calc R U P A -1
H10I H 0.285564 0.488734 0.364145 0.202 Uiso 0.5 1 calc R U P A -1
C104 C 0.2465(4) 0.4876(6) 0.3056(13) 0.217(9) Uani 0.5 1 d D U P A -1
H10J H 0.240337 0.457479 0.291988 0.261 Uiso 0.5 1 calc R U P A -1
H10K H 0.240460 0.491348 0.354051 0.261 Uiso 0.5 1 calc R U P A -1
C105 C 0.2257(8) 0.5136(9) 0.265(2) 0.41(2) Uani 0.5 1 d D U P A -1
H10L H 0.204211 0.505195 0.273212 0.609 Uiso 0.5 1 calc R U P A -1
H10M H 0.229051 0.544246 0.278638 0.609 Uiso 0.5 1 calc R U P A -1
H10N H 0.228925 0.509875 0.215655 0.609 Uiso 0.5 1 calc R U P A -1
N3 N 0.3335(2) 0.4972(5) 0.2766(4) 0.098(3) Uani 0.5 1 d D . P A -1
C106 C 0.1953(4) 0.4626(4) 0.7309(10) 0.184(9) Uani 0.5 1 d D U P B -2
H10O H 0.174851 0.471316 0.706911 0.221 Uiso 0.5 1 calc R U P B -2
H10P H 0.202766 0.437054 0.705510 0.221 Uiso 0.5 1 calc R U P B -2
C107 C 0.1902(6) 0.4489(6) 0.8025(11) 0.202(9) Uani 0.5 1 d D U P B -2
H10Q H 0.181451 0.473818 0.827325 0.243 Uiso 0.5 1 calc R U P B -2
H10R H 0.210643 0.441470 0.827548 0.243 Uiso 0.5 1 calc R U P B -2
C108 C 0.1688(7) 0.4109(6) 0.8066(13) 0.239(11) Uani 0.5 1 d D U P B -2
H10S H 0.177194 0.386431 0.780062 0.287 Uiso 0.5 1 calc R U P B -2
H10T H 0.148212 0.418798 0.782813 0.287 Uiso 0.5 1 calc R U P B -2
C109 C 0.1639(9) 0.3948(9) 0.8796(15) 0.291(17) Uani 0.5 1 d D U P B -2
H10U H 0.149553 0.369864 0.876332 0.437 Uiso 0.5 1 calc R U P B -2
H10V H 0.183995 0.385834 0.903445 0.437 Uiso 0.5 1 calc R U P B -2
H10W H 0.154926 0.418298 0.906204 0.437 Uiso 0.5 1 calc R U P B -2
C110 C 0.2501(4) 0.4822(4) 0.7525(8) 0.150(7) Uani 0.5 1 d D U P B -2
H11A H 0.248490 0.472673 0.801520 0.180 Uiso 0.5 1 calc R U P B -2
H11B H 0.254450 0.455791 0.725096 0.180 Uiso 0.5 1 calc R U P B -2
C111 C 0.2772(5) 0.5110(6) 0.7521(10) 0.172(9) Uani 0.5 1 d D U P B -2
H11C H 0.273759 0.536672 0.781781 0.206 Uiso 0.5 1 calc R U P B -2
H11D H 0.278697 0.521538 0.703593 0.206 Uiso 0.5 1 calc R U P B -2
C112 C 0.3085(5) 0.4895(8) 0.7784(13) 0.212(11) Uani 0.5 1 d D U P B -2
H11E H 0.324826 0.500940 0.749814 0.255 Uiso 0.5 1 calc R U P B -2
H11F H 0.313924 0.499286 0.827302 0.255 Uiso 0.5 1 calc R U P B -2
C113 C 0.3102(10) 0.4401(10) 0.777(3) 0.47(3) Uani 0.5 1 d D U P B -2
H11G H 0.331195 0.430718 0.795241 0.706 Uiso 0.5 1 calc R U P B -2
H11H H 0.294766 0.428064 0.806856 0.706 Uiso 0.5 1 calc R U P B -2
H11I H 0.305714 0.429725 0.729045 0.706 Uiso 0.5 1 calc R U P B -2
C114 C 0.2119(5) 0.5357(8) 0.7788(15) 0.318(18) Uani 0.5 1 d D U P B -2
H11J H 0.216212 0.523277 0.826372 0.381 Uiso 0.5 1 calc R U P B -2
H11K H 0.226909 0.559745 0.773939 0.381 Uiso 0.5 1 calc R U P B -2
C115 C 0.1792(7) 0.5547(14) 0.773(2) 0.374(19) Uani 0.5 1 d D U P B -2
H11L H 0.163431 0.531101 0.770093 0.449 Uiso 0.5 1 calc R U P B -2
H11M H 0.175853 0.573147 0.730636 0.449 Uiso 0.5 1 calc R U P B -2
C116 C 0.1764(10) 0.5834(17) 0.842(2) 0.41(2) Uani 0.5 1 d D U P B -2
H11N H 0.170739 0.564957 0.881680 0.496 Uiso 0.5 1 calc R U P B -2
H11O H 0.196220 0.598737 0.856179 0.496 Uiso 0.5 1 calc R U P B -2
C117 C 0.1508(14) 0.6151(19) 0.821(3) 0.53(4) Uani 0.5 1 d D U P B -2
H11P H 0.147377 0.634245 0.860214 0.792 Uiso 0.5 1 calc R U P B -2
H11Q H 0.156825 0.632604 0.781160 0.792 Uiso 0.5 1 calc R U P B -2
H11R H 0.131530 0.599070 0.806476 0.792 Uiso 0.5 1 calc R U P B -2
C118 C 0.2205(4) 0.5153(3) 0.6477(7) 0.132(5) Uani 0.5 1 d D . P B -2
H11S H 0.199872 0.526929 0.629004 0.158 Uiso 0.5 1 calc R U P B -2
H11T H 0.235748 0.539518 0.648048 0.158 Uiso 0.5 1 calc R U P B -2
C119 C 0.2300(5) 0.4808(4) 0.6003(9) 0.180(7) Uani 0.5 1 d D . P B -2
H11U H 0.248813 0.466578 0.623642 0.216 Uiso 0.5 1 calc R U P B -2
H11V H 0.213180 0.458618 0.596561 0.216 Uiso 0.5 1 calc R U P B -2
C120 C 0.2370(7) 0.4917(7) 0.5289(9) 0.257(15) Uani 0.5 1 d D . P B -2
H12A H 0.238098 0.463862 0.503021 0.308 Uiso 0.5 1 calc R U P B -2
H12B H 0.218722 0.507855 0.506865 0.308 Uiso 0.5 1 calc R U P B -2
C121 C 0.2638(7) 0.5159(7) 0.5165(17) 0.291(18) Uani 0.5 1 d D . P B -2
H12C H 0.264606 0.519990 0.465861 0.436 Uiso 0.5 1 calc R U P B -2
H12D H 0.263018 0.544420 0.539388 0.436 Uiso 0.5 1 calc R U P B -2
H12E H 0.282528 0.500123 0.535518 0.436 Uiso 0.5 1 calc R U P B -2
N4 N 0.2181(2) 0.4997(6) 0.7242(6) 0.142(4) Uani 0.5 1 d D . P B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0019 '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 0.0017 0.0008 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0076 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0130 0.0070 '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
C2 C1 C18 119.5(4) . . ?
C2 C1 H1 120.3 . . ?
C18 C1 H1 120.3 . . ?
C1 C2 O1 128.0(4) . . ?
C1 C2 C3 121.2(4) . . ?
O1 C2 C3 110.8(4) . . ?
C4 C3 O2 127.4(4) . . ?
C4 C3 C2 121.9(5) . . ?
O2 C3 C2 110.7(4) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C18 C5 C4 120.0(4) . . ?
C18 C5 C6 119.7(4) . . ?
C4 C5 C6 120.3(4) . . ?
C11 C6 C7 120.3(4) . . ?
C11 C6 C5 119.4(4) . . ?
C7 C6 C5 120.3(4) . . ?
C8 C7 C6 118.8(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 O3 127.9(5) . . ?
C7 C8 C9 122.0(4) . . ?
O3 C8 C9 110.1(4) . . ?
C10 C9 O4 128.4(5) . . ?
C10 C9 C8 121.0(4) . . ?
O4 C9 C8 110.6(4) . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C6 C11 C10 118.8(4) . . ?
C6 C11 C12 120.4(4) . . ?
C10 C11 C12 120.8(4) . . ?
C17 C12 C13 118.9(4) . . ?
C17 C12 C11 120.5(4) . . ?
C13 C12 C11 120.5(4) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O5 C14 C13 129.7(4) . . ?
O5 C14 C15 110.8(4) . . ?
C13 C14 C15 119.5(5) . . ?
C16 C15 O6 128.1(4) . . ?
C16 C15 C14 121.7(4) . . ?
O6 C15 C14 110.1(4) . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 118.9(4) . . ?
C12 C17 C18 119.5(4) . . ?
C16 C17 C18 121.6(4) . . ?
C5 C18 C1 118.7(4) . . ?
C5 C18 C17 120.4(4) . . ?
C1 C18 C17 120.9(4) . . ?
C20 C19 C28 116.6(5) . . ?
C20 C19 C29 120.8(4) . . ?
C28 C19 C29 122.4(5) . . ?
O7 C20 C19 126.5(4) . . ?
O7 C20 C21 109.7(4) . . ?
C19 C20 C21 123.8(5) . . ?
O8 C21 C22 127.9(5) . . ?
O8 C21 C20 110.9(4) . . ?
C22 C21 C20 121.1(5) . . ?
C21 C22 C23 117.5(5) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C22 C23 C28 122.2(5) . . ?
C22 C23 C24 119.8(7) . . ?
C28 C23 C24 117.5(7) . . ?
C25 C24 C23 121.1(8) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.8(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 119.5(9) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 121.5(8) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 119.1(6) . . ?
C27 C28 C19 121.7(6) . . ?
C23 C28 C19 118.7(5) . . ?
C30 C29 C31 117.2(5) . . ?
C30 C29 C19 119.3(5) . . ?
C31 C29 C19 123.4(5) . . ?
C29 C30 C30 120.9(3) . 6_565 ?
C29 C30 H30 119.6 . . ?
C30 C30 H30 119.6 6_565 . ?
C31 C31 C29 121.9(3) 6_565 . ?
C31 C31 H31 119.1 6_565 . ?
C29 C31 H31 119.1 . . ?
C33 C32 C41 116.6(4) . . ?
C33 C32 C42 121.6(3) . . ?
C41 C32 C42 121.7(3) . . ?
O9 C33 C32 127.0(4) . . ?
O9 C33 C34 109.7(3) . . ?
C32 C33 C34 123.2(4) . . ?
C35 C34 O10 128.5(4) . . ?
C35 C34 C33 121.4(4) . . ?
O10 C34 C33 110.0(3) . . ?
C34 C35 C36 119.3(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 122.4(4) . . ?
C37 C36 C41 118.6(4) . . ?
C35 C36 C41 119.0(4) . . ?
C38 C37 C36 122.3(5) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C41 122.5(5) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C32 122.4(4) . . ?
C40 C41 C36 117.2(4) . . ?
C32 C41 C36 120.4(4) . . ?
C44 C42 C43 112.0(5) . . ?
C44 C42 C32 124.2(5) . . ?
C43 C42 C32 123.6(5) . . ?
C42 C43 C43 123.7(3) . 6_565 ?
C42 C43 H43 118.2 . . ?
C43 C43 H43 118.2 6_565 . ?
C42 C44 C44 124.1(3) . 6_565 ?
C42 C44 H44 117.9 . . ?
C44 C44 H44 117.9 6_565 . ?
C46 C45 C54 115.6(4) . . ?
C46 C45 C55 120.9(4) . . ?
C54 C45 C55 123.5(4) . . ?
O11 C46 C45 126.5(4) . . ?
O11 C46 C47 109.8(4) . . ?
C45 C46 C47 123.8(4) . . ?
C48 C47 O12 128.4(5) . . ?
C48 C47 C46 120.9(5) . . ?
O12 C47 C46 110.7(4) . . ?
C47 C48 C49 118.8(5) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C50 C49 C54 120.6(6) . . ?
C50 C49 C48 119.7(6) . . ?
C54 C49 C48 119.5(5) . . ?
C49 C50 C51 120.7(7) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 119.5(7) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 119.5(7) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 122.4(7) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C49 C54 C53 117.1(5) . . ?
C49 C54 C45 121.4(5) . . ?
C53 C54 C45 121.5(5) . . ?
C56 C55 C57 116.5(4) . . ?
C56 C55 C45 121.2(4) . . ?
C57 C55 C45 122.2(4) . . ?
C55 C56 C56 121.5(3) . 6_565 ?
C55 C56 H56 119.3 . . ?
C56 C56 H56 119.3 6_565 . ?
C57 C57 C55 121.9(3) 6_565 . ?
C57 C57 H57 119.0 6_565 . ?
C55 C57 H57 119.0 . . ?
O8 B1 O1 113.4(4) . . ?
O8 B1 O7 104.6(4) . . ?
O1 B1 O7 112.0(4) . . ?
O8 B1 O2 111.1(4) . . ?
O1 B1 O2 104.8(4) . . ?
O7 B1 O2 111.0(4) . . ?
O4 B2 O10 113.4(4) . . ?
O4 B2 O3 105.9(4) . . ?
O10 B2 O3 111.5(4) . . ?
O4 B2 O9 111.9(4) . . ?
O10 B2 O9 103.7(4) . . ?
O3 B2 O9 110.7(4) . . ?
O6 B3 O12 112.9(4) . . ?
O6 B3 O5 106.0(4) . . ?
O12 B3 O5 112.4(4) . . ?
O6 B3 O11 111.5(4) . . ?
O12 B3 O11 103.9(4) . . ?
O5 B3 O11 110.3(4) . . ?
C2 O1 B1 107.0(4) . . ?
C3 O2 B1 106.3(4) . . ?
C8 O3 B2 105.9(4) . . ?
C9 O4 B2 107.4(4) . . ?
C14 O5 B3 106.3(4) . . ?
C15 O6 B3 106.7(4) . . ?
C20 O7 B1 106.9(4) . . ?
C21 O8 B1 107.8(4) . . ?
C33 O9 B2 108.1(3) . . ?
C34 O10 B2 108.5(3) . . ?
C46 O11 B3 107.7(4) . . ?
C47 O12 B3 108.0(4) . . ?
C59 C58 N1 117.3(6) . . ?
C59 C58 H58A 108.0 . . ?
N1 C58 H58A 108.0 . . ?
C59 C58 H58B 108.0 . . ?
N1 C58 H58B 108.0 . . ?
H58A C58 H58B 107.2 . . ?
C58 C59 C60 111.4(6) . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C61 C60 C59 112.9(6) . . ?
C61 C60 H60A 109.0 . . ?
C59 C60 H60A 109.0 . . ?
C61 C60 H60B 109.0 . . ?
C59 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N1 115.6(8) . . ?
C63 C62 H62A 108.4 . . ?
N1 C62 H62A 108.4 . . ?
C63 C62 H62B 108.4 . . ?
N1 C62 H62B 108.4 . . ?
H62A C62 H62B 107.4 . . ?
C62 C63 C64 114.5(10) . . ?
C62 C63 H63A 108.6 . . ?
C64 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
C64 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C65 C64 C63 118.6(13) . . ?
C65 C64 H64A 107.7 . . ?
C63 C64 H64A 107.7 . . ?
C65 C64 H64B 107.7 . . ?
C63 C64 H64B 107.7 . . ?
H64A C64 H64B 107.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 N1 111.9(7) . . ?
C67 C66 H66A 109.2 . . ?
N1 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
N1 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C66 C67 C68 107.2(10) . . ?
C66 C67 H67A 110.3 . . ?
C68 C67 H67A 110.3 . . ?
C66 C67 H67B 110.3 . . ?
C68 C67 H67B 110.3 . . ?
H67A C67 H67B 108.5 . . ?
C69 C68 C67 98.3(14) . . ?
C69 C68 H68A 112.1 . . ?
C67 C68 H68A 112.1 . . ?
C69 C68 H68B 112.1 . . ?
C67 C68 H68B 112.1 . . ?
H68A C68 H68B 109.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N1 112.3(7) . . ?
C71 C70 H70A 109.1 . . ?
N1 C70 H70A 109.1 . . ?
C71 C70 H70B 109.1 . . ?
N1 C70 H70B 109.1 . . ?
H70A C70 H70B 107.9 . . ?
C72 C71 C70 112.9(8) . . ?
C72 C71 H71A 109.0 . . ?
C70 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
C70 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C73 C72 C71 118.9(9) . . ?
C73 C72 H72A 107.6 . . ?
C71 C72 H72A 107.6 . . ?
C73 C72 H72B 107.6 . . ?
C71 C72 H72B 107.6 . . ?
H72A C72 H72B 107.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C62 N1 C58 109.6(6) . . ?
C62 N1 C70 107.4(6) . . ?
C58 N1 C70 110.5(5) . . ?
C62 N1 C66 111.1(6) . . ?
C58 N1 C66 107.7(6) . . ?
C70 N1 C66 110.7(6) . . ?
C75 C74 N2 115.8(7) . . ?
C75 C74 H74A 108.3 . . ?
N2 C74 H74A 108.3 . . ?
C75 C74 H74B 108.3 . . ?
N2 C74 H74B 108.3 . . ?
H74A C74 H74B 107.4 . . ?
C74 C75 C76 109.7(8) . . ?
C74 C75 H75A 109.7 . . ?
C76 C75 H75A 109.7 . . ?
C74 C75 H75B 109.7 . . ?
C76 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C75 C76 C77 113.5(9) . . ?
C75 C76 H76A 108.9 . . ?
C77 C76 H76A 108.9 . . ?
C75 C76 H76B 108.9 . . ?
C77 C76 H76B 108.9 . . ?
H76A C76 H76B 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 N2 116.4(7) . . ?
C79 C78 H78A 108.2 . . ?
N2 C78 H78A 108.2 . . ?
C79 C78 H78B 108.2 . . ?
N2 C78 H78B 108.2 . . ?
H78A C78 H78B 107.3 . . ?
C78 C79 C80 107.5(8) . . ?
C78 C79 H79A 110.2 . . ?
C80 C79 H79A 110.2 . . ?
C78 C79 H79B 110.2 . . ?
C80 C79 H79B 110.2 . . ?
H79A C79 H79B 108.5 . . ?
C81 C80 C79 106.6(11) . . ?
C81 C80 H80A 110.4 . . ?
C79 C80 H80A 110.4 . . ?
C81 C80 H80B 110.4 . . ?
C79 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N2 C82 C83 115.7(7) . . ?
N2 C82 H82A 108.4 . . ?
C83 C82 H82A 108.4 . . ?
N2 C82 H82B 108.4 . . ?
C83 C82 H82B 108.4 . . ?
H82A C82 H82B 107.4 . . ?
C82 C83 C84 110.6(9) . . ?
C82 C83 H83A 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 108.1 . . ?
C85 C84 C83 119.8(14) . . ?
C85 C84 H84A 107.4 . . ?
C83 C84 H84A 107.4 . . ?
C85 C84 H84B 107.4 . . ?
C83 C84 H84B 107.4 . . ?
H84A C84 H84B 106.9 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 N2 115.7(6) . . ?
C87 C86 H86A 108.4 . . ?
N2 C86 H86A 108.4 . . ?
C87 C86 H86B 108.4 . . ?
N2 C86 H86B 108.4 . . ?
H86A C86 H86B 107.4 . . ?
C86 C87 C88 112.2(6) . . ?
C86 C87 H87A 109.2 . . ?
C88 C87 H87A 109.2 . . ?
C86 C87 H87B 109.2 . . ?
C88 C87 H87B 109.2 . . ?
H87A C87 H87B 107.9 . . ?
C89 C88 C87 114.7(7) . . ?
C89 C88 H88A 108.6 . . ?
C87 C88 H88A 108.6 . . ?
C89 C88 H88B 108.6 . . ?
C87 C88 H88B 108.6 . . ?
H88A C88 H88B 107.6 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C78 N2 C74 109.8(8) . . ?
C78 N2 C82 111.5(7) . . ?
C74 N2 C82 108.0(6) . . ?
C78 N2 C86 106.7(5) . . ?
C74 N2 C86 110.1(6) . . ?
C82 N2 C86 110.9(7) . . ?
N3 C90 C91 114.8(11) . . ?
N3 C90 H90A 108.6 . . ?
C91 C90 H90A 108.6 . . ?
N3 C90 H90B 108.6 . . ?
C91 C90 H90B 108.6 . . ?
H90A C90 H90B 107.6 . . ?
C92 C91 C90 112.4(15) . . ?
C92 C91 H91A 109.1 . . ?
C90 C91 H91A 109.1 . . ?
C92 C91 H91B 109.1 . . ?
C90 C91 H91B 109.1 . . ?
H91A C91 H91B 107.9 . . ?
C91 C92 C93 118.4(17) . . ?
C91 C92 H92A 107.7 . . ?
C93 C92 H92A 107.7 . . ?
C91 C92 H92B 107.7 . . ?
C93 C92 H92B 107.7 . . ?
H92A C92 H92B 107.1 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 N3 115.6(13) . . ?
C95 C94 H94A 108.4 . . ?
N3 C94 H94A 108.4 . . ?
C95 C94 H94B 108.4 . . ?
N3 C94 H94B 108.4 . . ?
H94A C94 H94B 107.4 . . ?
C94 C95 C96 117.4(19) . . ?
C94 C95 H95A 108.0 . . ?
C96 C95 H95A 108.0 . . ?
C94 C95 H95B 108.0 . . ?
C96 C95 H95B 108.0 . . ?
H95A C95 H95B 107.2 . . ?
C97 C96 C95 115(2) . . ?
C97 C96 H96A 108.6 . . ?
C95 C96 H96A 108.6 . . ?
C97 C96 H96B 108.6 . . ?
C95 C96 H96B 108.6 . . ?
H96A C96 H96B 107.6 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 N3 115.7(9) . . ?
C99 C98 H98A 108.4 . . ?
N3 C98 H98A 108.4 . . ?
C99 C98 H98B 108.4 . . ?
N3 C98 H98B 108.4 . . ?
H98A C98 H98B 107.4 . . ?
C98 C99 C100 107.1(9) . . ?
C98 C99 H99A 110.3 . . ?
C100 C99 H99A 110.3 . . ?
C98 C99 H99B 110.3 . . ?
C100 C99 H99B 110.3 . . ?
H99A C99 H99B 108.5 . . ?
C101 C100 C99 106.7(12) . . ?
C101 C100 H10A 110.4 . . ?
C99 C100 H10A 110.4 . . ?
C101 C100 H10B 110.4 . . ?
C99 C100 H10B 110.4 . . ?
H10A C100 H10B 108.6 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C103 C102 N3 111.4(10) . . ?
C103 C102 H10F 109.3 . . ?
N3 C102 H10F 109.3 . . ?
C103 C102 H10G 109.3 . . ?
N3 C102 H10G 109.3 . . ?
H10F C102 H10G 108.0 . . ?
C104 C103 C102 125.5(14) . . ?
C104 C103 H10H 105.9 . . ?
C102 C103 H10H 105.9 . . ?
C104 C103 H10I 105.9 . . ?
C102 C103 H10I 105.9 . . ?
H10H C103 H10I 106.3 . . ?
C105 C104 C103 132(2) . . ?
C105 C104 H10J 104.3 . . ?
C103 C104 H10J 104.3 . . ?
C105 C104 H10K 104.3 . . ?
C103 C104 H10K 104.3 . . ?
H10J C104 H10K 105.6 . . ?
C104 C105 H10L 109.5 . . ?
C104 C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
H10L C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C90 N3 C94 115.7(8) . . ?
C90 N3 C102 108.4(9) . . ?
C94 N3 C102 107.7(11) . . ?
C90 N3 C98 106.3(11) . . ?
C94 N3 C98 106.4(8) . . ?
C102 N3 C98 112.5(8) . . ?
C107 C106 N4 116.4(15) . . ?
C107 C106 H10O 108.2 . . ?
N4 C106 H10O 108.2 . . ?
C107 C106 H10P 108.2 . . ?
N4 C106 H10P 108.2 . . ?
H10O C106 H10P 107.4 . . ?
C106 C107 C108 114.6(18) . . ?
C106 C107 H10Q 108.6 . . ?
C108 C107 H10Q 108.6 . . ?
C106 C107 H10R 108.6 . . ?
C108 C107 H10R 108.6 . . ?
H10Q C107 H10R 107.6 . . ?
C107 C108 C109 116(2) . . ?
C107 C108 H10S 108.3 . . ?
C109 C108 H10S 108.3 . . ?
C107 C108 H10T 108.3 . . ?
C109 C108 H10T 108.3 . . ?
H10S C108 H10T 107.4 . . ?
C108 C109 H10U 109.5 . . ?
C108 C109 H10V 109.5 . . ?
H10U C109 H10V 109.5 . . ?
C108 C109 H10W 109.5 . . ?
H10U C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
C111 C110 N4 118.5(12) . . ?
C111 C110 H11A 107.7 . . ?
N4 C110 H11A 107.7 . . ?
C111 C110 H11B 107.7 . . ?
N4 C110 H11B 107.7 . . ?
H11A C110 H11B 107.1 . . ?
C110 C111 C112 114.4(14) . . ?
C110 C111 H11C 108.7 . . ?
C112 C111 H11C 108.7 . . ?
C110 C111 H11D 108.7 . . ?
C112 C111 H11D 108.7 . . ?
H11C C111 H11D 107.6 . . ?
C113 C112 C111 118(2) . . ?
C113 C112 H11E 107.9 . . ?
C111 C112 H11E 107.9 . . ?
C113 C112 H11F 107.9 . . ?
C111 C112 H11F 107.9 . . ?
H11E C112 H11F 107.2 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C115 C114 N4 115.9(17) . . ?
C115 C114 H11J 108.3 . . ?
N4 C114 H11J 108.3 . . ?
C115 C114 H11K 108.3 . . ?
N4 C114 H11K 108.3 . . ?
H11J C114 H11K 107.4 . . ?
C114 C115 C116 107(2) . . ?
C114 C115 H11L 110.4 . . ?
C116 C115 H11L 110.4 . . ?
C114 C115 H11M 110.4 . . ?
C116 C115 H11M 110.4 . . ?
H11L C115 H11M 108.6 . . ?
C117 C116 C115 104(2) . . ?
C117 C116 H11N 111.0 . . ?
C115 C116 H11N 111.0 . . ?
C117 C116 H11O 111.0 . . ?
C115 C116 H11O 111.0 . . ?
H11N C116 H11O 109.0 . . ?
C116 C117 H11P 109.5 . . ?
C116 C117 H11Q 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
C116 C117 H11R 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
C119 C118 N4 113.8(10) . . ?
C119 C118 H11S 108.8 . . ?
N4 C118 H11S 108.8 . . ?
C119 C118 H11T 108.8 . . ?
N4 C118 H11T 108.8 . . ?
H11S C118 H11T 107.7 . . ?
C120 C119 C118 120.1(14) . . ?
C120 C119 H11U 107.3 . . ?
C118 C119 H11U 107.3 . . ?
C120 C119 H11V 107.3 . . ?
C118 C119 H11V 107.3 . . ?
H11U C119 H11V 106.9 . . ?
C121 C120 C119 121(2) . . ?
C121 C120 H12A 107.1 . . ?
C119 C120 H12A 107.1 . . ?
C121 C120 H12B 107.1 . . ?
C119 C120 H12B 107.1 . . ?
H12A C120 H12B 106.8 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C106 N4 C110 106.0(14) . . ?
C106 N4 C118 114.0(10) . . ?
C110 N4 C118 108.2(9) . . ?
C106 N4 C114 109.0(11) . . ?
C110 N4 C114 102.3(11) . . ?
C118 N4 C114 116.2(17) . . ?
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 C2 1.356(6) . ?
C1 C18 1.435(6) . ?
C1 H1 0.9500 . ?
C2 O1 1.363(5) . ?
C2 C3 1.395(6) . ?
C3 C4 1.360(6) . ?
C3 O2 1.367(5) . ?
C4 C5 1.425(6) . ?
C4 H4 0.9500 . ?
C5 C18 1.415(6) . ?
C5 C6 1.461(6) . ?
C6 C11 1.402(6) . ?
C6 C7 1.417(6) . ?
C7 C8 1.352(6) . ?
C7 H7 0.9500 . ?
C8 O3 1.375(5) . ?
C8 C9 1.398(7) . ?
C9 C10 1.351(6) . ?
C9 O4 1.361(5) . ?
C10 C11 1.441(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.451(6) . ?
C12 C17 1.402(6) . ?
C12 C13 1.424(6) . ?
C13 C14 1.365(6) . ?
C13 H13 0.9500 . ?
C14 O5 1.354(5) . ?
C14 C15 1.401(6) . ?
C15 C16 1.345(6) . ?
C15 O6 1.371(5) . ?
C16 C17 1.424(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.448(6) . ?
C19 C20 1.359(7) . ?
C19 C28 1.448(7) . ?
C19 C29 1.474(7) . ?
C20 O7 1.352(5) . ?
C20 C21 1.409(7) . ?
C21 O8 1.329(6) . ?
C21 C22 1.358(8) . ?
C22 C23 1.411(9) . ?
C22 H22 0.9500 . ?
C23 C28 1.419(8) . ?
C23 C24 1.446(10) . ?
C24 C25 1.337(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.414(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(9) . ?
C27 H27 0.9500 . ?
C29 C30 1.389(7) . ?
C29 C31 1.399(8) . ?
C30 C30 1.412(10) 6_565 ?
C30 H30 0.9500 . ?
C31 C31 1.360(12) 6_565 ?
C31 H31 0.9500 . ?
C32 C33 1.359(5) . ?
C32 C41 1.434(5) . ?
C32 C42 1.458(6) . ?
C33 O9 1.354(5) . ?
C33 C34 1.427(6) . ?
C34 C35 1.326(6) . ?
C34 O10 1.355(5) . ?
C35 C36 1.436(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(6) . ?
C36 C41 1.441(6) . ?
C37 C38 1.340(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(6) . ?
C40 H40 0.9500 . ?
C42 C44 1.301(7) . ?
C42 C43 1.336(8) . ?
C43 C43 1.382(11) 6_565 ?
C43 H43 0.9500 . ?
C44 C44 1.405(12) 6_565 ?
C44 H44 0.9500 . ?
C45 C46 1.370(6) . ?
C45 C54 1.441(7) . ?
C45 C55 1.470(6) . ?
C46 O11 1.348(5) . ?
C46 C47 1.420(7) . ?
C47 C48 1.351(7) . ?
C47 O12 1.356(6) . ?
C48 C49 1.433(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(8) . ?
C49 C54 1.420(8) . ?
C50 C51 1.402(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.410(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.373(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.425(8) . ?
C53 H53 0.9500 . ?
C55 C56 1.374(6) . ?
C55 C57 1.408(6) . ?
C56 C56 1.393(9) 6_565 ?
C56 H56 0.9500 . ?
C57 C57 1.340(9) 6_565 ?
C57 H57 0.9500 . ?
B1 O8 1.468(7) . ?
B1 O1 1.481(7) . ?
B1 O7 1.488(6) . ?
B1 O2 1.500(7) . ?
B2 O4 1.453(7) . ?
B2 O10 1.483(6) . ?
B2 O3 1.491(7) . ?
B2 O9 1.501(6) . ?
B3 O6 1.461(7) . ?
B3 O12 1.475(7) . ?
B3 O5 1.487(7) . ?
B3 O11 1.516(6) . ?
C58 C59 1.467(8) . ?
C58 N1 1.516(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.493(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.487(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.468(11) . ?
C62 N1 1.506(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.521(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.518(17) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.516(11) . ?
C66 N1 1.563(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.613(14) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.49(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.491(9) . ?
C70 N1 1.554(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.469(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.429(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.442(10) . ?
C74 N2 1.501(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.529(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.557(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.459(11) . ?
C78 N2 1.484(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.621(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.55(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 N2 1.521(10) . ?
C82 C83 1.561(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.572(16) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.476(19) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.470(9) . ?
C86 N2 1.612(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.494(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.472(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 N3 1.499(15) . ?
C90 C91 1.505(16) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.471(18) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.519(17) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.469(16) . ?
C94 N3 1.500(13) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.51(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.51(2) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.521(11) . ?
C98 N3 1.557(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.559(15) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.47(2) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 C103 1.472(12) . ?
C102 N3 1.552(12) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.413(15) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 C105 1.381(17) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C106 C107 1.468(17) . ?
C106 N4 1.512(14) . ?
C106 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
C107 C108 1.488(18) . ?
C107 H10Q 0.9900 . ?
C107 H10R 0.9900 . ?
C108 C109 1.512(19) . ?
C108 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C109 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C110 C111 1.460(15) . ?
C110 N4 1.529(14) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.541(18) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.52(2) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 C115 1.512(18) . ?
C114 N4 1.558(14) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C115 C116 1.60(2) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 C117 1.50(3) . ?
C116 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 C119 1.474(12) . ?
C118 N4 1.553(13) . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C119 C120 1.461(16) . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C120 C121 1.408(18) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 O1 -178.8(3) . . . . ?
C18 C1 C2 C3 1.6(6) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
O1 C2 C3 C4 179.1(3) . . . . ?
C1 C2 C3 O2 178.7(3) . . . . ?
O1 C2 C3 O2 -1.0(5) . . . . ?
O2 C3 C4 C5 178.8(4) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 C18 3.4(5) . . . . ?
C3 C4 C5 C6 -176.2(3) . . . . ?
C18 C5 C6 C11 3.1(5) . . . . ?
C4 C5 C6 C11 -177.2(3) . . . . ?
C18 C5 C6 C7 -177.0(3) . . . . ?
C4 C5 C6 C7 2.7(5) . . . . ?
C11 C6 C7 C8 -1.6(5) . . . . ?
C5 C6 C7 C8 178.5(3) . . . . ?
C6 C7 C8 O3 -178.2(3) . . . . ?
C6 C7 C8 C9 2.6(6) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
O3 C8 C9 C10 179.5(3) . . . . ?
C7 C8 C9 O4 179.5(3) . . . . ?
O3 C8 C9 O4 0.2(4) . . . . ?
O4 C9 C10 C11 177.9(3) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C7 C6 C11 C10 -0.8(5) . . . . ?
C5 C6 C11 C10 179.2(3) . . . . ?
C7 C6 C11 C12 178.2(3) . . . . ?
C5 C6 C11 C12 -1.9(5) . . . . ?
C9 C10 C11 C6 2.1(5) . . . . ?
C9 C10 C11 C12 -176.8(3) . . . . ?
C6 C11 C12 C17 -0.6(5) . . . . ?
C10 C11 C12 C17 178.3(3) . . . . ?
C6 C11 C12 C13 -177.7(3) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
C17 C12 C13 C14 0.5(5) . . . . ?
C11 C12 C13 C14 177.6(3) . . . . ?
C12 C13 C14 O5 -177.7(4) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
O5 C14 C15 C16 178.2(3) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
O5 C14 C15 O6 -2.3(5) . . . . ?
C13 C14 C15 O6 -179.9(3) . . . . ?
O6 C15 C16 C17 -179.9(3) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C13 C12 C17 C16 -0.3(5) . . . . ?
C11 C12 C17 C16 -177.5(3) . . . . ?
C13 C12 C17 C18 179.1(3) . . . . ?
C11 C12 C17 C18 1.9(5) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C15 C16 C17 C18 -179.0(3) . . . . ?
C4 C5 C18 C1 -3.0(5) . . . . ?
C6 C5 C18 C1 176.7(3) . . . . ?
C4 C5 C18 C17 178.5(3) . . . . ?
C6 C5 C18 C17 -1.8(5) . . . . ?
C2 C1 C18 C5 0.5(5) . . . . ?
C2 C1 C18 C17 179.0(3) . . . . ?
C12 C17 C18 C5 -0.7(5) . . . . ?
C16 C17 C18 C5 178.7(3) . . . . ?
C12 C17 C18 C1 -179.2(3) . . . . ?
C16 C17 C18 C1 0.2(5) . . . . ?
C28 C19 C20 O7 -179.0(6) . . . . ?
C29 C19 C20 O7 -4.3(9) . . . . ?
C28 C19 C20 C21 2.6(9) . . . . ?
C29 C19 C20 C21 177.3(5) . . . . ?
O7 C20 C21 O8 1.4(6) . . . . ?
C19 C20 C21 O8 -180.0(5) . . . . ?
O7 C20 C21 C22 -179.2(6) . . . . ?
C19 C20 C21 C22 -0.6(9) . . . . ?
O8 C21 C22 C23 176.7(7) . . . . ?
C20 C21 C22 C23 -2.7(10) . . . . ?
C21 C22 C23 C28 3.9(13) . . . . ?
C21 C22 C23 C24 175.3(9) . . . . ?
C22 C23 C24 C25 -176.1(14) . . . . ?
C28 C23 C24 C25 -4(2) . . . . ?
C23 C24 C25 C26 5(3) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C25 C26 C27 C28 -7(3) . . . . ?
C26 C27 C28 C23 7.2(19) . . . . ?
C26 C27 C28 C19 178.7(14) . . . . ?
C22 C23 C28 C27 169.9(10) . . . . ?
C24 C23 C28 C27 -1.8(14) . . . . ?
C22 C23 C28 C19 -1.9(13) . . . . ?
C24 C23 C28 C19 -173.5(10) . . . . ?
C20 C19 C28 C27 -172.8(9) . . . . ?
C29 C19 C28 C27 12.5(13) . . . . ?
C20 C19 C28 C23 -1.3(11) . . . . ?
C29 C19 C28 C23 -176.0(7) . . . . ?
C20 C19 C29 C30 56.2(8) . . . . ?
C28 C19 C29 C30 -129.3(7) . . . . ?
C20 C19 C29 C31 -120.8(7) . . . . ?
C28 C19 C29 C31 53.7(10) . . . . ?
C31 C29 C30 C30 0.3(6) . . . 6_565 ?
C19 C29 C30 C30 -176.9(3) . . . 6_565 ?
C30 C29 C31 C31 -0.3(7) . . . 6_565 ?
C19 C29 C31 C31 176.7(4) . . . 6_565 ?
C41 C32 C33 O9 -179.0(4) . . . . ?
C42 C32 C33 O9 1.5(8) . . . . ?
C41 C32 C33 C34 -0.5(7) . . . . ?
C42 C32 C33 C34 -180.0(4) . . . . ?
O9 C33 C34 C35 177.9(5) . . . . ?
C32 C33 C34 C35 -0.8(8) . . . . ?
O9 C33 C34 O10 0.3(6) . . . . ?
C32 C33 C34 O10 -178.5(5) . . . . ?
O10 C34 C35 C36 178.5(5) . . . . ?
C33 C34 C35 C36 1.3(8) . . . . ?
C34 C35 C36 C37 179.7(5) . . . . ?
C34 C35 C36 C41 -0.6(7) . . . . ?
C35 C36 C37 C38 178.6(5) . . . . ?
C41 C36 C37 C38 -1.1(8) . . . . ?
C36 C37 C38 C39 0.1(9) . . . . ?
C37 C38 C39 C40 1.3(9) . . . . ?
C38 C39 C40 C41 -1.7(9) . . . . ?
C39 C40 C41 C32 -177.5(5) . . . . ?
C39 C40 C41 C36 0.7(8) . . . . ?
C33 C32 C41 C40 179.4(4) . . . . ?
C42 C32 C41 C40 -1.1(7) . . . . ?
C33 C32 C41 C36 1.2(7) . . . . ?
C42 C32 C41 C36 -179.3(4) . . . . ?
C37 C36 C41 C40 0.7(7) . . . . ?
C35 C36 C41 C40 -179.0(5) . . . . ?
C37 C36 C41 C32 179.0(5) . . . . ?
C35 C36 C41 C32 -0.7(7) . . . . ?
C33 C32 C42 C44 98.4(7) . . . . ?
C41 C32 C42 C44 -81.0(7) . . . . ?
C33 C32 C42 C43 -76.4(8) . . . . ?
C41 C32 C42 C43 104.1(7) . . . . ?
C44 C42 C43 C43 4.9(7) . . . 6_565 ?
C32 C42 C43 C43 -179.7(2) . . . 6_565 ?
C43 C42 C44 C44 -4.9(7) . . . 6_565 ?
C32 C42 C44 C44 179.7(2) . . . 6_565 ?
C54 C45 C46 O11 178.5(5) . . . . ?
C55 C45 C46 O11 -3.2(8) . . . . ?
C54 C45 C46 C47 -0.9(8) . . . . ?
C55 C45 C46 C47 177.4(5) . . . . ?
O11 C46 C47 C48 -179.8(5) . . . . ?
C45 C46 C47 C48 -0.3(8) . . . . ?
O11 C46 C47 O12 -0.2(6) . . . . ?
C45 C46 C47 O12 179.3(5) . . . . ?
O12 C47 C48 C49 -179.6(6) . . . . ?
C46 C47 C48 C49 -0.1(10) . . . . ?
C47 C48 C49 C50 177.1(8) . . . . ?
C47 C48 C49 C54 1.7(11) . . . . ?
C54 C49 C50 C51 -1.9(14) . . . . ?
C48 C49 C50 C51 -177.3(9) . . . . ?
C49 C50 C51 C52 3.9(17) . . . . ?
C50 C51 C52 C53 -4.1(17) . . . . ?
C51 C52 C53 C54 2.3(15) . . . . ?
C50 C49 C54 C53 0.1(11) . . . . ?
C48 C49 C54 C53 175.5(7) . . . . ?
C50 C49 C54 C45 -178.4(8) . . . . ?
C48 C49 C54 C45 -3.0(10) . . . . ?
C52 C53 C54 C49 -0.3(12) . . . . ?
C52 C53 C54 C45 178.2(8) . . . . ?
C46 C45 C54 C49 2.6(8) . . . . ?
C55 C45 C54 C49 -175.7(6) . . . . ?
C46 C45 C54 C53 -175.9(6) . . . . ?
C55 C45 C54 C53 5.9(9) . . . . ?
C46 C45 C55 C56 54.2(7) . . . . ?
C54 C45 C55 C56 -127.6(6) . . . . ?
C46 C45 C55 C57 -123.9(5) . . . . ?
C54 C45 C55 C57 54.3(7) . . . . ?
C57 C55 C56 C56 -2.1(5) . . . 6_565 ?
C45 C55 C56 C56 179.7(3) . . . 6_565 ?
C56 C55 C57 C57 2.1(5) . . . 6_565 ?
C45 C55 C57 C57 -179.7(3) . . . 6_565 ?
C1 C2 O1 B1 177.3(4) . . . . ?
C3 C2 O1 B1 -3.0(4) . . . . ?
O8 B1 O1 C2 -115.9(4) . . . . ?
O7 B1 O1 C2 125.9(4) . . . . ?
O2 B1 O1 C2 5.4(4) . . . . ?
C4 C3 O2 B1 -175.7(4) . . . . ?
C2 C3 O2 B1 4.4(4) . . . . ?
O8 B1 O2 C3 116.9(4) . . . . ?
O1 B1 O2 C3 -6.0(4) . . . . ?
O7 B1 O2 C3 -127.1(4) . . . . ?
C7 C8 O3 B2 -178.2(4) . . . . ?
C9 C8 O3 B2 1.1(4) . . . . ?
O4 B2 O3 C8 -1.9(4) . . . . ?
O10 B2 O3 C8 -125.6(4) . . . . ?
O9 B2 O3 C8 119.5(4) . . . . ?
C10 C9 O4 B2 179.4(4) . . . . ?
C8 C9 O4 B2 -1.4(4) . . . . ?
O10 B2 O4 C9 124.6(4) . . . . ?
O3 B2 O4 C9 2.0(4) . . . . ?
O9 B2 O4 C9 -118.6(4) . . . . ?
C13 C14 O5 B3 178.5(4) . . . . ?
C15 C14 O5 B3 1.2(5) . . . . ?
O6 B3 O5 C14 0.2(5) . . . . ?
O12 B3 O5 C14 -123.6(4) . . . . ?
O11 B3 O5 C14 121.0(4) . . . . ?
C16 C15 O6 B3 -178.3(4) . . . . ?
C14 C15 O6 B3 2.3(4) . . . . ?
O12 B3 O6 C15 122.0(4) . . . . ?
O5 B3 O6 C15 -1.5(5) . . . . ?
O11 B3 O6 C15 -121.5(4) . . . . ?
C19 C20 O7 B1 -179.8(6) . . . . ?
C21 C20 O7 B1 -1.3(5) . . . . ?
O8 B1 O7 C20 0.7(5) . . . . ?
O1 B1 O7 C20 124.0(4) . . . . ?
O2 B1 O7 C20 -119.2(5) . . . . ?
C22 C21 O8 B1 179.8(6) . . . . ?
C20 C21 O8 B1 -0.8(6) . . . . ?
O1 B1 O8 C21 -122.3(4) . . . . ?
O7 B1 O8 C21 0.1(5) . . . . ?
O2 B1 O8 C21 119.9(5) . . . . ?
C32 C33 O9 B2 178.6(5) . . . . ?
C34 C33 O9 B2 -0.1(6) . . . . ?
O4 B2 O9 C33 -122.6(4) . . . . ?
O10 B2 O9 C33 -0.1(6) . . . . ?
O3 B2 O9 C33 119.5(4) . . . . ?
C35 C34 O10 B2 -177.7(6) . . . . ?
C33 C34 O10 B2 -0.3(6) . . . . ?
O4 B2 O10 C34 121.8(4) . . . . ?
O3 B2 O10 C34 -118.8(4) . . . . ?
O9 B2 O10 C34 0.2(6) . . . . ?
C45 C46 O11 B3 179.7(5) . . . . ?
C47 C46 O11 B3 -0.8(5) . . . . ?
O6 B3 O11 C46 -120.4(4) . . . . ?
O12 B3 O11 C46 1.5(5) . . . . ?
O5 B3 O11 C46 122.2(4) . . . . ?
C48 C47 O12 B3 -179.3(6) . . . . ?
C46 C47 O12 B3 1.2(6) . . . . ?
O6 B3 O12 C47 119.4(4) . . . . ?
O5 B3 O12 C47 -120.8(5) . . . . ?
O11 B3 O12 C47 -1.6(5) . . . . ?
N1 C58 C59 C60 171.5(6) . . . . ?
C58 C59 C60 C61 177.5(5) . . . . ?
N1 C62 C63 C64 -163.5(7) . . . . ?
C62 C63 C64 C65 -171.9(9) . . . . ?
N1 C66 C67 C68 161.5(11) . . . . ?
C66 C67 C68 C69 173(2) . . . . ?
N1 C70 C71 C72 177.4(7) . . . . ?
C70 C71 C72 C73 179.1(9) . . . . ?
C63 C62 N1 C58 -55.1(9) . . . . ?
C63 C62 N1 C70 -175.2(7) . . . . ?
C63 C62 N1 C66 63.7(9) . . . . ?
C59 C58 N1 C62 -63.3(8) . . . . ?
C59 C58 N1 C70 54.8(8) . . . . ?
C59 C58 N1 C66 175.8(6) . . . . ?
C71 C70 N1 C62 -178.5(6) . . . . ?
C71 C70 N1 C58 62.1(8) . . . . ?
C71 C70 N1 C66 -57.1(8) . . . . ?
C67 C66 N1 C62 58.3(11) . . . . ?
C67 C66 N1 C58 178.2(8) . . . . ?
C67 C66 N1 C70 -60.9(10) . . . . ?
N2 C74 C75 C76 175.7(7) . . . . ?
C74 C75 C76 C77 178.1(9) . . . . ?
N2 C78 C79 C80 -168.1(10) . . . . ?
C78 C79 C80 C81 -167.1(12) . . . . ?
N2 C82 C83 C84 173.4(10) . . . . ?
C82 C83 C84 C85 -170.7(19) . . . . ?
N2 C86 C87 C88 -179.2(7) . . . . ?
C86 C87 C88 C89 69.6(9) . . . . ?
C79 C78 N2 C74 -58.7(11) . . . . ?
C79 C78 N2 C82 60.9(13) . . . . ?
C79 C78 N2 C86 -177.9(9) . . . . ?
C75 C74 N2 C78 -65.7(9) . . . . ?
C75 C74 N2 C82 172.6(7) . . . . ?
C75 C74 N2 C86 51.4(9) . . . . ?
C83 C82 N2 C78 57.9(12) . . . . ?
C83 C82 N2 C74 178.5(9) . . . . ?
C83 C82 N2 C86 -60.8(10) . . . . ?
C87 C86 N2 C78 177.0(8) . . . . ?
C87 C86 N2 C74 58.0(9) . . . . ?
C87 C86 N2 C82 -61.4(9) . . . . ?
N3 C90 C91 C92 173.6(17) . . . . ?
C90 C91 C92 C93 -179(2) . . . . ?
N3 C94 C95 C96 -175(2) . . . . ?
C94 C95 C96 C97 -180(3) . . . . ?
N3 C98 C99 C100 179.2(11) . . . . ?
C98 C99 C100 C101 -173.7(17) . . . . ?
N3 C102 C103 C104 -159.5(16) . . . . ?
C102 C103 C104 C105 3(4) . . . . ?
C91 C90 N3 C94 44.4(19) . . . . ?
C91 C90 N3 C102 165.3(15) . . . . ?
C91 C90 N3 C98 -73.5(16) . . . . ?
C95 C94 N3 C90 59(2) . . . . ?
C95 C94 N3 C102 -62.1(18) . . . . ?
C95 C94 N3 C98 177.0(16) . . . . ?
C103 C102 N3 C90 66.8(14) . . . . ?
C103 C102 N3 C94 -167.4(11) . . . . ?
C103 C102 N3 C98 -50.5(16) . . . . ?
C99 C98 N3 C90 -176.1(10) . . . . ?
C99 C98 N3 C94 60.1(13) . . . . ?
C99 C98 N3 C102 -57.6(15) . . . . ?
N4 C106 C107 C108 -177.0(18) . . . . ?
C106 C107 C108 C109 178(2) . . . . ?
N4 C110 C111 C112 -177.3(14) . . . . ?
C110 C111 C112 C113 21(4) . . . . ?
N4 C114 C115 C116 169(3) . . . . ?
C114 C115 C116 C117 157(5) . . . . ?
N4 C118 C119 C120 -172.4(18) . . . . ?
C118 C119 C120 C121 70(3) . . . . ?
C107 C106 N4 C110 66.0(17) . . . . ?
C107 C106 N4 C118 -175.2(15) . . . . ?
C107 C106 N4 C114 -43(2) . . . . ?
C111 C110 N4 C106 179.4(15) . . . . ?
C111 C110 N4 C118 56.7(18) . . . . ?
C111 C110 N4 C114 -66(2) . . . . ?
C119 C118 N4 C106 -59(2) . . . . ?
C119 C118 N4 C110 58.9(19) . . . . ?
C119 C118 N4 C114 173.2(16) . . . . ?
C115 C114 N4 C106 -58(4) . . . . ?
C115 C114 N4 C110 -170(3) . . . . ?
C115 C114 N4 C118 72(3) . . . . ?
