#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051736.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_7051736
loop_
_publ_author_name
'He, Yabing'
'Bian, Zheng'
'Kang, Chuanqing'
'Jin, Rizhe'
'Gao, Lianxun'
_publ_section_title
;
 Ultrasound-promoted chiral fluorescent organogel
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2073
_journal_paper_doi               10.1039/b909127k
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C76 H82 N4 O2'
_chemical_formula_sum            'C76 H82 N4 O2'
_chemical_formula_weight         1083.46
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.619(9)
_cell_angle_beta                 92.681(9)
_cell_angle_gamma                96.014(10)
_cell_formula_units_Z            3
_cell_length_a                   7.8840(5)
_cell_length_b                   24.1800(15)
_cell_length_c                   26.8060(16)
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.5
_cell_volume                     4596.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26057
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.0701
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5238
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.9(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2195
_refine_ls_number_reflns         17732
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                11561
_reflns_number_total             17732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909127k.txt
_cod_data_source_block           (S)-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4596.9(5)
_cod_original_sg_symbol_Hall     'p 1'
_cod_original_sg_symbol_H-M      p1
_cod_database_code               7051736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1432(7) 0.9184(2) 0.8265(2) 0.0649(14) Uani 1 1 d . . .
H1 H 0.1662 0.8854 0.7950 0.078 Uiso 1 1 calc R . .
C2 C 0.0719(6) 0.9072(2) 0.8671(2) 0.0549(13) Uani 1 1 d . . .
H2 H 0.0440 0.8673 0.8634 0.066 Uiso 1 1 calc R . .
C3 C 0.0423(6) 0.9562(2) 0.9135(2) 0.0537(12) Uani 1 1 d . . .
H3 H -0.0036 0.9492 0.9421 0.064 Uiso 1 1 calc R . .
N1 N 0.0784(5) 1.0156(2) 0.91936(16) 0.0605(11) Uani 1 1 d . . .
C4 C 0.1814(6) 0.9755(2) 0.83041(18) 0.0497(12) Uani 1 1 d . . .
H4 H 0.2308 0.9821 0.8022 0.060 Uiso 1 1 calc R . .
C6 C 0.1815(6) 1.0871(2) 0.88027(19) 0.0479(12) Uani 1 1 d . . .
C7 C 0.1537(6) 1.1345(2) 0.92582(18) 0.0482(12) Uani 1 1 d . . .
H7 H 0.1202 1.1284 0.9562 0.058 Uiso 1 1 calc R . .
C8 C 0.1741(7) 1.1916(2) 0.92794(19) 0.0605(14) Uani 1 1 d . . .
H8 H 0.1549 1.2244 0.9602 0.073 Uiso 1 1 calc R . .
C9 C 0.2574(7) 1.1526(2) 0.8382(2) 0.0654(15) Uani 1 1 d . . .
H9 H 0.2962 1.1580 0.8081 0.078 Uiso 1 1 calc R . .
C10 C 0.2228(6) 1.2032(2) 0.8837(2) 0.0503(12) Uani 1 1 d . . .
C11 C 0.2367(6) 1.2650(2) 0.88430(18) 0.0485(12) Uani 1 1 d . . .
C12 C 0.2669(6) 1.3186(2) 0.93155(18) 0.0524(12) Uani 1 1 d . . .
H12 H 0.2806 1.3164 0.9653 0.063 Uiso 1 1 calc R . .
C13 C 0.2779(6) 1.3755(2) 0.93112(18) 0.0514(12) Uani 1 1 d . . .
H13 H 0.3004 1.4106 0.9642 0.062 Uiso 1 1 calc R . .
C14 C 0.2554(5) 1.3813(2) 0.88134(18) 0.0459(11) Uani 1 1 d . . .
C15 C 0.2229(6) 1.3276(2) 0.83409(19) 0.0564(13) Uani 1 1 d . . .
H15 H 0.2070 1.3296 0.8003 0.068 Uiso 1 1 calc R . .
C16 C 0.2132(7) 1.2706(2) 0.83514(19) 0.0599(14) Uani 1 1 d . . .
H16 H 0.1904 1.2354 0.8022 0.072 Uiso 1 1 calc R . .
C17 C 0.2617(5) 1.4419(2) 0.87897(16) 0.0394(10) Uani 1 1 d . . .
C18 C 0.1892(5) 1.4886(2) 0.91725(17) 0.0433(11) Uani 1 1 d . . .
H18 H 0.1378 1.4822 0.9452 0.052 Uiso 1 1 calc R . .
C19 C 0.1899(5) 1.5461(2) 0.91561(16) 0.0385(10) Uani 1 1 d . . .
C20 C 0.2561(5) 1.55459(19) 0.87063(16) 0.0364(10) Uani 1 1 d . . .
C21 C 0.3252(5) 1.50495(19) 0.82894(15) 0.0356(10) Uani 1 1 d . . .
C22 C 0.3385(5) 1.45284(18) 0.83622(15) 0.0347(9) Uani 1 1 d . . .
C23 C 0.1357(5) 1.5973(2) 0.95907(17) 0.0487(12) Uani 1 1 d . . .
H23 H 0.0875 1.5921 0.9881 0.058 Uiso 1 1 calc R . .
C24 C 0.1535(5) 1.6541(2) 0.95880(18) 0.0492(12) Uani 1 1 d . . .
H24 H 0.1225 1.6876 0.9883 0.059 Uiso 1 1 calc R . .
C25 C 0.2177(5) 1.6617(2) 0.91449(18) 0.0481(12) Uani 1 1 d . . .
H25 H 0.2279 1.7003 0.9145 0.058 Uiso 1 1 calc R . .
C26 C 0.2668(5) 1.6135(2) 0.87058(18) 0.0445(11) Uani 1 1 d . . .
H26 H 0.3069 1.6195 0.8409 0.053 Uiso 1 1 calc R . .
C27 C 0.3841(5) 1.51227(18) 0.77904(15) 0.0338(9) Uani 1 1 d . . .
C28 C 0.5476(5) 1.54621(18) 0.78285(16) 0.0344(9) Uani 1 1 d . . .
C29 C 0.5997(5) 1.55439(18) 0.73650(16) 0.0353(9) Uani 1 1 d . . .
C30 C 0.4821(5) 1.53327(18) 0.68859(15) 0.0348(9) Uani 1 1 d . . .
H30 H 0.5149 1.5400 0.6585 0.042 Uiso 1 1 calc R . .
C31 C 0.3223(5) 1.50331(18) 0.68530(15) 0.0334(9) Uani 1 1 d . . .
C32 C 0.2770(5) 1.49028(17) 0.73127(15) 0.0320(9) Uani 1 1 d . . .
C33 C 0.6623(5) 1.5722(2) 0.83187(16) 0.0452(11) Uani 1 1 d . . .
H33 H 0.6297 1.5679 0.8631 0.054 Uiso 1 1 calc R . .
C34 C 0.8178(5) 1.6032(2) 0.83413(18) 0.0502(12) Uani 1 1 d . . .
H34 H 0.8909 1.6196 0.8666 0.060 Uiso 1 1 calc R . .
C35 C 0.8696(5) 1.6108(2) 0.78766(17) 0.0468(11) Uani 1 1 d . . .
H35 H 0.9774 1.6316 0.7893 0.056 Uiso 1 1 calc R . .
C36 C 0.7629(5) 1.58786(19) 0.74032(16) 0.0391(10) Uani 1 1 d . . .
H36 H 0.7968 1.5941 0.7101 0.047 Uiso 1 1 calc R . .
C37 C 0.1926(5) 1.48805(18) 0.63779(15) 0.0333(9) Uani 1 1 d . . .
C38 C 0.0261(5) 1.50097(19) 0.64705(16) 0.0417(10) Uani 1 1 d . . .
H38 H -0.0024 1.5198 0.6831 0.050 Uiso 1 1 calc R . .
C39 C -0.0970(5) 1.48641(19) 0.60390(16) 0.0425(11) Uani 1 1 d . . .
H39 H -0.2076 1.4952 0.6112 0.051 Uiso 1 1 calc R . .
C40 C -0.0591(5) 1.45860(18) 0.54911(16) 0.0374(10) Uani 1 1 d . . .
C41 C 0.1085(5) 1.44833(19) 0.54011(16) 0.0388(10) Uani 1 1 d . . .
H41 H 0.1380 1.4309 0.5041 0.047 Uiso 1 1 calc R . .
C42 C 0.2343(5) 1.46348(19) 0.58377(15) 0.0379(10) Uani 1 1 d . . .
H42 H 0.3467 1.4571 0.5767 0.045 Uiso 1 1 calc R . .
C43 C -0.1985(5) 1.43815(18) 0.50340(16) 0.0365(10) Uani 1 1 d . . .
C44 C -0.3423(5) 1.46693(19) 0.50695(17) 0.0407(10) Uani 1 1 d . . .
H44 H -0.3486 1.5017 0.5393 0.049 Uiso 1 1 calc R . .
C45 C -0.4648(5) 1.39940(18) 0.42057(16) 0.0344(9) Uani 1 1 d . . .
C46 C -0.3245(5) 1.36747(19) 0.41290(16) 0.0418(10) Uani 1 1 d . . .
H46 H -0.3205 1.3333 0.3799 0.050 Uiso 1 1 calc R . .
C47 C -0.1904(5) 1.38645(19) 0.45429(17) 0.0434(11) Uani 1 1 d . . .
H47 H -0.0965 1.3651 0.4494 0.052 Uiso 1 1 calc R . .
C52 C -0.7512(6) 1.4100(2) 0.38392(18) 0.0519(12) Uani 1 1 d . . .
H52 H -0.7580 1.4445 0.4163 0.062 Uiso 1 1 calc R . .
C49 C -0.8813(6) 1.3883(2) 0.3415(2) 0.0601(14) Uani 1 1 d . . .
H49 H -0.9787 1.4078 0.3452 0.072 Uiso 1 1 calc R . .
C50 C -0.8663(6) 1.3382(2) 0.29410(19) 0.0573(13) Uani 1 1 d . . .
H50 H -0.9510 1.3237 0.2646 0.069 Uiso 1 1 calc R . .
C51 C -0.7230(6) 1.3099(2) 0.29105(18) 0.0520(12) Uani 1 1 d . . .
H51 H -0.7135 1.2755 0.2588 0.062 Uiso 1 1 calc R . .
N4 N -0.5971(4) 1.32857(17) 0.33133(14) 0.0432(9) Uani 1 1 d . . .
C53 C 0.6072(6) 1.4175(3) 0.8276(3) 0.085(2) Uani 1 1 d . . .
H53A H 0.6589 1.4598 0.8393 0.102 Uiso 1 1 calc R . .
H53B H 0.5972 1.4106 0.8606 0.102 Uiso 1 1 calc R . .
C54 C 0.7129(8) 1.3815(3) 0.7977(3) 0.120(3) Uani 1 1 d . . .
H54A H 0.8206 1.3914 0.8205 0.144 Uiso 1 1 calc R . .
H54B H 0.7349 1.3931 0.7678 0.144 Uiso 1 1 calc R . .
C55 C 0.6685(8) 1.3138(3) 0.7727(3) 0.097(2) Uani 1 1 d . . .
H55A H 0.7223 1.2973 0.7387 0.117 Uiso 1 1 calc R . .
H55B H 0.5455 1.3044 0.7629 0.117 Uiso 1 1 calc R . .
C56 C 0.7151(8) 1.2800(3) 0.8057(2) 0.0836(18) Uani 1 1 d . . .
H56A H 0.8357 1.2923 0.8190 0.100 Uiso 1 1 calc R . .
H56B H 0.6503 1.2921 0.8375 0.100 Uiso 1 1 calc R . .
C57 C 0.6835(7) 1.2119(3) 0.7751(2) 0.0760(17) Uani 1 1 d . . .
H57A H 0.5633 1.2002 0.7612 0.091 Uiso 1 1 calc R . .
H57B H 0.7490 1.2003 0.7434 0.091 Uiso 1 1 calc R . .
C58 C 0.7249(8) 1.1750(3) 0.8054(2) 0.0816(17) Uani 1 1 d . . .
H58A H 0.6595 1.1861 0.8371 0.098 Uiso 1 1 calc R . .
H58B H 0.8454 1.1859 0.8191 0.098 Uiso 1 1 calc R . .
C59 C 0.6893(8) 1.1069(3) 0.7723(2) 0.0810(18) Uani 1 1 d . . .
H59A H 0.7645 1.0955 0.7430 0.097 Uiso 1 1 calc R . .
H59B H 0.5725 1.0968 0.7550 0.097 Uiso 1 1 calc R . .
C60 C 0.7109(8) 1.0680(3) 0.8031(2) 0.0858(19) Uani 1 1 d . . .
H60A H 0.8291 1.0766 0.8190 0.103 Uiso 1 1 calc R . .
H60B H 0.6394 1.0805 0.8334 0.103 Uiso 1 1 calc R . .
C61 C 0.6677(8) 1.0007(3) 0.7698(2) 0.0863(19) Uani 1 1 d . . .
H61A H 0.5548 0.9932 0.7504 0.104 Uiso 1 1 calc R . .
H61B H 0.7482 0.9880 0.7422 0.104 Uiso 1 1 calc R . .
C62 C 0.6676(9) 0.9611(3) 0.7986(3) 0.091(2) Uani 1 1 d . . .
H62A H 0.5905 0.9741 0.8273 0.109 Uiso 1 1 calc R . .
H62B H 0.7819 0.9661 0.8163 0.109 Uiso 1 1 calc R . .
C63 C 0.6128(11) 0.8932(3) 0.7605(3) 0.116(3) Uani 1 1 d . . .
H63A H 0.5024 0.8888 0.7407 0.139 Uiso 1 1 calc R . .
H63B H 0.6949 0.8796 0.7335 0.139 Uiso 1 1 calc R . .
C64 C 0.6003(11) 0.8547(4) 0.7879(3) 0.142(3) Uani 1 1 d . . .
H64A H 0.5639 0.8131 0.7616 0.213 Uiso 1 1 calc R . .
H64B H 0.5182 0.8675 0.8145 0.213 Uiso 1 1 calc R . .
H64C H 0.7101 0.8574 0.8064 0.213 Uiso 1 1 calc R . .
C65 C 0.0758(7) 1.3976(2) 0.68607(19) 0.0600(14) Uani 1 1 d . . .
H65A H -0.0440 1.3918 0.6726 0.072 Uiso 1 1 calc R . .
H65B H 0.1439 1.3931 0.6557 0.072 Uiso 1 1 calc R . .
C66 C 0.1051(6) 1.3516(2) 0.70520(18) 0.0558(13) Uani 1 1 d . . .
H66A H 0.0366 1.3568 0.7356 0.067 Uiso 1 1 calc R . .
H66B H 0.2246 1.3588 0.7195 0.067 Uiso 1 1 calc R . .
C67 C 0.0633(6) 1.2845(2) 0.66151(18) 0.0558(13) Uani 1 1 d . . .
H67A H -0.0570 1.2762 0.6478 0.067 Uiso 1 1 calc R . .
H67B H 0.1304 1.2786 0.6307 0.067 Uiso 1 1 calc R . .
C68 C 0.1024(6) 1.2402(2) 0.68575(18) 0.0536(12) Uani 1 1 d . . .
H68A H 0.2175 1.2534 0.7045 0.064 Uiso 1 1 calc R . .
H68B H 0.0243 1.2433 0.7134 0.064 Uiso 1 1 calc R . .
C69 C 0.0902(6) 1.1738(2) 0.64588(19) 0.0535(12) Uani 1 1 d . . .
H69A H 0.1680 1.1699 0.6180 0.064 Uiso 1 1 calc R . .
H69B H -0.0252 1.1596 0.6275 0.064 Uiso 1 1 calc R . .
C70 C 0.1344(7) 1.1330(2) 0.67454(19) 0.0596(13) Uani 1 1 d . . .
H70A H 0.2512 1.1470 0.6918 0.072 Uiso 1 1 calc R . .
H70B H 0.0601 1.1392 0.7037 0.072 Uiso 1 1 calc R . .
C71 C 0.1190(6) 1.0660(2) 0.63885(19) 0.0588(13) Uani 1 1 d . . .
H71A H 0.2053 1.0589 0.6130 0.071 Uiso 1 1 calc R . .
H71B H 0.0076 1.0528 0.6176 0.071 Uiso 1 1 calc R . .
C72 C 0.1396(8) 1.0270(2) 0.6701(2) 0.0720(16) Uani 1 1 d . . .
H72A H 0.2564 1.0362 0.6872 0.086 Uiso 1 1 calc R . .
H72B H 0.0640 1.0380 0.6992 0.086 Uiso 1 1 calc R . .
C73 C 0.1006(7) 0.9590(3) 0.6342(2) 0.0738(16) Uani 1 1 d . . .
H73A H -0.0117 0.9507 0.6142 0.089 Uiso 1 1 calc R . .
H73B H 0.1835 0.9476 0.6073 0.089 Uiso 1 1 calc R . .
C74 C 0.1030(8) 0.9194(3) 0.6645(3) 0.0882(19) Uani 1 1 d . . .
H74A H 0.0223 0.9312 0.6922 0.106 Uiso 1 1 calc R . .
H74B H 0.2164 0.9261 0.6834 0.106 Uiso 1 1 calc R . .
C75 C 0.0566(10) 0.8514(3) 0.6261(3) 0.109(2) Uani 1 1 d . . .
H75A H -0.0570 0.8448 0.6074 0.131 Uiso 1 1 calc R . .
H75B H 0.1368 0.8399 0.5982 0.131 Uiso 1 1 calc R . .
C76 C 0.0595(14) 0.8132(4) 0.6540(4) 0.173(4) Uani 1 1 d . . .
H76A H 0.0299 0.7710 0.6280 0.260 Uiso 1 1 calc R . .
H76B H -0.0216 0.8236 0.6810 0.260 Uiso 1 1 calc R . .
H76C H 0.1723 0.8188 0.6720 0.260 Uiso 1 1 calc R . .
C77 C 0.4596(7) 0.6060(2) 0.4902(2) 0.0637(14) Uani 1 1 d . . .
H77 H 0.4763 0.5737 0.4573 0.076 Uiso 1 1 calc R . .
C78 C 0.3986(6) 0.5937(2) 0.5317(2) 0.0525(12) Uani 1 1 d . . .
H78 H 0.3726 0.5535 0.5275 0.063 Uiso 1 1 calc R . .
C79 C 0.3766(6) 0.6420(2) 0.5796(2) 0.0528(12) Uani 1 1 d . . .
H79 H 0.3347 0.6344 0.6083 0.063 Uiso 1 1 calc R . .
C80 C 0.4964(6) 0.6644(2) 0.49600(18) 0.0504(12) Uani 1 1 d . . .
H80 H 0.5384 0.6720 0.4673 0.060 Uiso 1 1 calc R . .
C81 C 0.4721(5) 0.7118(2) 0.54366(18) 0.0433(11) Uani 1 1 d . . .
C82 C 0.5057(5) 0.7762(2) 0.54976(18) 0.0451(11) Uani 1 1 d . . .
C83 C 0.4976(7) 0.8237(2) 0.59905(19) 0.0542(13) Uani 1 1 d . . .
H83 H 0.4788 0.8167 0.6300 0.065 Uiso 1 1 calc R . .
C84 C 0.5172(6) 0.8818(2) 0.6028(2) 0.0595(13) Uani 1 1 d . . .
H84 H 0.5124 0.9143 0.6368 0.071 Uiso 1 1 calc R . .
C85 C 0.5438(6) 0.8944(2) 0.55808(19) 0.0461(11) Uani 1 1 d . . .
C86 C 0.5557(6) 0.8437(2) 0.5090(2) 0.0590(13) Uani 1 1 d . . .
H86 H 0.5771 0.8499 0.4777 0.071 Uiso 1 1 calc R . .
C87 C 0.5558(5) 0.9571(2) 0.56012(17) 0.0439(11) Uani 1 1 d . . .
C88 C 0.6178(6) 1.0101(2) 0.60761(18) 0.0497(12) Uani 1 1 d . . .
H88 H 0.6494 1.0064 0.6399 0.060 Uiso 1 1 calc R . .
C89 C 0.6332(5) 1.0670(2) 0.60801(17) 0.0453(11) Uani 1 1 d . . .
H89 H 0.6735 1.1011 0.6406 0.054 Uiso 1 1 calc R . .
C90 C 0.5902(5) 1.0754(2) 0.56070(17) 0.0409(10) Uani 1 1 d . . .
C91 C 0.5225(6) 1.0228(2) 0.51404(18) 0.0467(11) Uani 1 1 d . . .
H91 H 0.4864 1.0265 0.4822 0.056 Uiso 1 1 calc R . .
C92 C 0.5077(6) 0.9657(2) 0.51367(18) 0.0484(12) Uani 1 1 d . . .
H92 H 0.4641 0.9317 0.4813 0.058 Uiso 1 1 calc R . .
C93 C 0.6097(5) 1.1364(2) 0.55922(16) 0.0390(10) Uani 1 1 d . . .
C94 C 0.5560(5) 1.1867(2) 0.59979(17) 0.0432(11) Uani 1 1 d . . .
H94 H 0.5091 1.1823 0.6293 0.052 Uiso 1 1 calc R . .
C95 C 0.5691(5) 1.2442(2) 0.59842(16) 0.0387(10) Uani 1 1 d . . .
C96 C 0.6334(5) 1.25104(19) 0.55242(16) 0.0357(9) Uani 1 1 d . . .
C97 C 0.6894(5) 1.19881(18) 0.50951(15) 0.0334(9) Uani 1 1 d . . .
C98 C 0.6818(5) 1.14430(19) 0.51477(16) 0.0347(9) Uani 1 1 d . . .
C99 C 0.5167(5) 1.2970(2) 0.64073(18) 0.0511(12) Uani 1 1 d . . .
H99 H 0.4715 1.2935 0.6709 0.061 Uiso 1 1 calc R . .
C100 C 0.5312(6) 1.3522(2) 0.63806(19) 0.0527(12) Uani 1 1 d . . .
H100 H 0.4984 1.3860 0.6667 0.063 Uiso 1 1 calc R . .
C101 C 0.5944(5) 1.3584(2) 0.59318(18) 0.0468(11) Uani 1 1 d . . .
H101 H 0.6036 1.3964 0.5918 0.056 Uiso 1 1 calc R . .
C102 C 0.6435(5) 1.30897(19) 0.55070(17) 0.0405(10) Uani 1 1 d . . .
H102 H 0.6839 1.3136 0.5204 0.049 Uiso 1 1 calc R . .
C103 C 0.7456(5) 1.20313(17) 0.45860(15) 0.0328(9) Uani 1 1 d . . .
C104 C 0.9060(5) 1.23559(18) 0.45886(16) 0.0345(9) Uani 1 1 d . . .
C105 C 0.9516(5) 1.24034(17) 0.40965(16) 0.0350(9) Uani 1 1 d . . .
C106 C 0.8304(5) 1.21551(18) 0.36301(16) 0.0353(9) Uani 1 1 d . . .
H106 H 0.8579 1.2200 0.3314 0.042 Uiso 1 1 calc R . .
C107 C 0.6724(5) 1.18472(17) 0.36246(16) 0.0335(9) Uani 1 1 d . . .
C108 C 0.6347(5) 1.17692(17) 0.41093(15) 0.0331(9) Uani 1 1 d . . .
C109 C 1.0298(5) 1.26249(19) 0.50597(17) 0.0421(10) Uani 1 1 d . . .
H109 H 1.0037 1.2600 0.5385 0.051 Uiso 1 1 calc R . .
C110 C 1.1843(5) 1.29149(19) 0.50427(18) 0.0452(11) Uani 1 1 d . . .
H110 H 1.2624 1.3088 0.5356 0.054 Uiso 1 1 calc R . .
C111 C 1.2281(5) 1.29585(19) 0.45577(17) 0.0422(10) Uani 1 1 d . . .
H111 H 1.3350 1.3156 0.4550 0.051 Uiso 1 1 calc R . .
C112 C 1.1140(5) 1.27120(18) 0.41010(17) 0.0401(10) Uani 1 1 d . . .
H112 H 1.1437 1.2747 0.3783 0.048 Uiso 1 1 calc R . .
C113 C 0.5400(5) 1.16306(18) 0.31491(16) 0.0336(9) Uani 1 1 d . . .
C114 C 0.3702(5) 1.17306(19) 0.32320(16) 0.0400(10) Uani 1 1 d . . .
H114 H 0.3424 1.1947 0.3589 0.048 Uiso 1 1 calc R . .
C115 C 0.2421(5) 1.15187(19) 0.27997(16) 0.0406(10) Uani 1 1 d . . .
H115 H 0.1303 1.1594 0.2870 0.049 Uiso 1 1 calc R . .
C116 C 0.2797(5) 1.11914(18) 0.22579(16) 0.0362(10) Uani 1 1 d . . .
C117 C 0.4481(5) 1.11047(18) 0.21688(16) 0.0385(10) Uani 1 1 d . . .
H117 H 0.4762 1.0897 0.1810 0.046 Uiso 1 1 calc R . .
C118 C 0.5771(5) 1.13229(18) 0.26077(16) 0.0370(10) Uani 1 1 d . . .
H118 H 0.6895 1.1261 0.2536 0.044 Uiso 1 1 calc R . .
C119 C 0.1414(5) 1.09386(19) 0.17968(16) 0.0375(10) Uani 1 1 d . . .
C120 C -0.0052(5) 1.12186(19) 0.18080(16) 0.0399(10) Uani 1 1 d . . .
H120 H -0.0133 1.1576 0.2120 0.048 Uiso 1 1 calc R . .
C121 C -0.1219(5) 1.05019(18) 0.09525(16) 0.0374(10) Uani 1 1 d . . .
C122 C 0.0189(5) 1.0194(2) 0.09041(18) 0.0451(11) Uiso 1 1 d . . .
H122 H 0.0253 0.9842 0.0585 0.054 Uiso 1 1 calc R . .
C123 C 0.1500(5) 1.04057(19) 0.13255(16) 0.0434(11) Uani 1 1 d . . .
H123 H 0.2435 1.0193 0.1294 0.052 Uiso 1 1 calc R . .
C124 C -0.2638(5) 1.02965(19) 0.05063(16) 0.0378(10) Uani 1 1 d . . .
C125 C -0.5348(6) 1.0366(2) 0.0116(2) 0.0590(13) Uani 1 1 d . . .
H125 H -0.6334 1.0553 0.0142 0.071 Uiso 1 1 calc R . .
C126 C -0.5122(6) 0.9872(2) -0.0355(2) 0.0587(14) Uani 1 1 d . . .
H126 H -0.5938 0.9721 -0.0659 0.070 Uiso 1 1 calc R . .
C127 C -0.3666(6) 0.9605(2) -0.03703(19) 0.0564(13) Uani 1 1 d . . .
H127 H -0.3524 0.9267 -0.0691 0.068 Uiso 1 1 calc R . .
C128 C -0.4074(6) 1.0586(2) 0.05573(19) 0.0508(12) Uiso 1 1 d . . .
H128 H -0.4193 1.0924 0.0882 0.061 Uiso 1 1 calc R . .
C129 C 0.9277(5) 1.0996(2) 0.47478(19) 0.0503(12) Uani 1 1 d . . .
H12A H 0.9792 1.1410 0.4994 0.060 Uiso 1 1 calc R . .
H12B H 0.9574 1.0916 0.4379 0.060 Uiso 1 1 calc R . .
C130 C 0.9971(6) 1.0555(2) 0.49232(18) 0.0490(12) Uani 1 1 d . . .
H13A H 0.9611 1.0628 0.5284 0.059 Uiso 1 1 calc R . .
H13B H 1.1212 1.0641 0.4964 0.059 Uiso 1 1 calc R . .
C131 C 0.9458(6) 0.9882(2) 0.45445(17) 0.0466(11) Uani 1 1 d . . .
H13C H 0.9966 0.9791 0.4201 0.056 Uiso 1 1 calc R . .
H13D H 0.8222 0.9804 0.4460 0.056 Uiso 1 1 calc R . .
C132 C 0.9996(6) 0.9452(2) 0.47844(19) 0.0553(13) Uani 1 1 d . . .
H13E H 1.1214 0.9561 0.4902 0.066 Uiso 1 1 calc R . .
H13F H 0.9407 0.9523 0.5111 0.066 Uiso 1 1 calc R . .
C133 C 0.9661(6) 0.8778(2) 0.4410(2) 0.0570(13) Uani 1 1 d . . .
H13G H 1.0290 0.8698 0.4090 0.068 Uiso 1 1 calc R . .
H13H H 0.8449 0.8665 0.4282 0.068 Uiso 1 1 calc R . .
C134 C 1.0177(7) 0.8379(2) 0.4688(2) 0.0608(13) Uani 1 1 d . . .
H13I H 1.1399 0.8482 0.4800 0.073 Uiso 1 1 calc R . .
H13J H 0.9598 0.8482 0.5021 0.073 Uiso 1 1 calc R . .
C135 C 0.9787(7) 0.7691(2) 0.4343(2) 0.0666(15) Uani 1 1 d . . .
H13K H 0.8598 0.7591 0.4189 0.080 Uiso 1 1 calc R . .
H13L H 1.0492 0.7576 0.4037 0.080 Uiso 1 1 calc R . .
C136 C 1.0100(8) 0.7318(2) 0.4661(2) 0.0756(17) Uani 1 1 d . . .
H13M H 1.1285 0.7430 0.4820 0.091 Uiso 1 1 calc R . .
H13N H 0.9387 0.7435 0.4964 0.091 Uiso 1 1 calc R . .
C137 C 0.9772(8) 0.6635(3) 0.4348(2) 0.0789(17) Uani 1 1 d . . .
H13O H 0.8623 0.6522 0.4160 0.095 Uiso 1 1 calc R . .
H13P H 1.0567 0.6510 0.4068 0.095 Uiso 1 1 calc R . .
C138 C 0.9940(8) 0.6288(3) 0.4690(3) 0.090(2) Uani 1 1 d . . .
H13Q H 0.9055 0.6385 0.4941 0.108 Uiso 1 1 calc R . .
H13R H 1.1034 0.6446 0.4913 0.108 Uiso 1 1 calc R . .
C139 C 0.9831(10) 0.5596(4) 0.4405(4) 0.137(3) Uani 1 1 d . . .
H13S H 1.0759 0.5494 0.4172 0.165 Uiso 1 1 calc R . .
H13T H 1.0011 0.5445 0.4684 0.165 Uiso 1 1 calc R . .
C140 C 0.8375(11) 0.5302(4) 0.4101(3) 0.142(3) Uani 1 1 d . . .
H14A H 0.8446 0.4870 0.3925 0.213 Uiso 1 1 calc R . .
H14B H 0.8169 0.5450 0.3825 0.213 Uiso 1 1 calc R . .
H14C H 0.7451 0.5373 0.4332 0.213 Uiso 1 1 calc R . .
C141 C 0.4723(5) 1.07881(18) 0.37646(16) 0.0364(10) Uani 1 1 d . . .
H14D H 0.5544 1.0613 0.3917 0.044 Uiso 1 1 calc R . .
H14E H 0.5006 1.0726 0.3398 0.044 Uiso 1 1 calc R . .
C142 C 0.2959(5) 1.0478(2) 0.37311(18) 0.0491(12) Uani 1 1 d . . .
H14F H 0.2142 1.0649 0.3574 0.059 Uiso 1 1 calc R . .
H14G H 0.2671 1.0547 0.4099 0.059 Uiso 1 1 calc R . .
C143 C 0.2847(6) 0.9783(2) 0.33709(18) 0.0526(12) Uani 1 1 d . . .
H14H H 0.1648 0.9615 0.3256 0.063 Uiso 1 1 calc R . .
H14I H 0.3406 0.9724 0.3041 0.063 Uiso 1 1 calc R . .
C144 C 0.3629(6) 0.9418(2) 0.36381(17) 0.0485(11) Uani 1 1 d . . .
H14J H 0.3024 0.9452 0.3954 0.058 Uiso 1 1 calc R . .
H14K H 0.4812 0.9597 0.3772 0.058 Uiso 1 1 calc R . .
C145 C 0.3581(6) 0.8740(2) 0.32548(18) 0.0514(12) Uani 1 1 d . . .
H14L H 0.2414 0.8574 0.3089 0.062 Uiso 1 1 calc R . .
H14M H 0.4288 0.8706 0.2960 0.062 Uiso 1 1 calc R . .
C146 C 0.4183(6) 0.8356(2) 0.35290(18) 0.0556(13) Uani 1 1 d . . .
H14N H 0.3485 0.8394 0.3827 0.067 Uiso 1 1 calc R . .
H14O H 0.5355 0.8519 0.3690 0.067 Uiso 1 1 calc R . .
C147 C 0.4109(6) 0.7679(2) 0.31459(19) 0.0581(13) Uani 1 1 d . . .
H14P H 0.2981 0.7534 0.2943 0.070 Uiso 1 1 calc R . .
H14Q H 0.4935 0.7640 0.2880 0.070 Uiso 1 1 calc R . .
C148 C 0.4458(7) 0.7263(2) 0.3419(2) 0.0665(15) Uani 1 1 d . . .
H14R H 0.3743 0.7340 0.3719 0.080 Uiso 1 1 calc R . .
H14S H 0.5644 0.7365 0.3576 0.080 Uiso 1 1 calc R . .
C149 C 0.4124(7) 0.6585(2) 0.3030(2) 0.0695(15) Uani 1 1 d . . .
H14T H 0.2994 0.6500 0.2833 0.083 Uiso 1 1 calc R . .
H14U H 0.4950 0.6501 0.2759 0.083 Uiso 1 1 calc R . .
C150 C 0.4219(8) 0.6148(3) 0.3300(3) 0.0872(19) Uani 1 1 d . . .
H15A H 0.3497 0.6260 0.3600 0.105 Uiso 1 1 calc R . .
H15B H 0.5388 0.6190 0.3454 0.105 Uiso 1 1 calc R . .
C151 C 0.3647(9) 0.5479(3) 0.2894(3) 0.100(2) Uani 1 1 d . . .
H15C H 0.2483 0.5442 0.2739 0.120 Uiso 1 1 calc R . .
H15D H 0.4372 0.5372 0.2594 0.120 Uiso 1 1 calc R . .
C152 C 0.3709(12) 0.5033(4) 0.3137(3) 0.144(3) Uani 1 1 d . . .
H15E H 0.3337 0.4626 0.2858 0.216 Uiso 1 1 calc R . .
H15F H 0.2967 0.5126 0.3427 0.216 Uiso 1 1 calc R . .
H15G H 0.4862 0.5058 0.3285 0.216 Uiso 1 1 calc R . .
C153 C 0.8058(7) 0.2556(2) 0.1565(2) 0.0630(14) Uani 1 1 d . . .
H153 H 0.8369 0.2239 0.1255 0.076 Uiso 1 1 calc R . .
C154 C 0.7301(6) 0.2412(2) 0.19512(19) 0.0520(12) Uani 1 1 d . . .
H154 H 0.7117 0.2008 0.1909 0.062 Uiso 1 1 calc R . .
C155 C 0.6822(5) 0.2881(2) 0.24038(19) 0.0479(11) Uani 1 1 d . . .
H155 H 0.6299 0.2796 0.2673 0.057 Uiso 1 1 calc R . .
C156 C 0.7108(5) 0.34687(19) 0.24593(16) 0.0381(10) Uani 1 1 d . . .
H156 H 0.6788 0.3786 0.2767 0.046 Uiso 1 1 calc R . .
C157 C 0.7860(5) 0.3590(2) 0.20662(18) 0.0442(11) Uani 1 1 d . . .
C158 C 0.8161(5) 0.4220(2) 0.20993(18) 0.0458(11) Uani 1 1 d . . .
C159 C 0.8638(6) 0.4335(2) 0.16717(19) 0.0521(12) Uiso 1 1 d . . .
H159 H 0.8853 0.4012 0.1350 0.063 Uiso 1 1 calc R . .
C160 C 0.8079(7) 0.5268(2) 0.2610(2) 0.0605(14) Uani 1 1 d . . .
H160 H 0.7918 0.5590 0.2941 0.073 Uiso 1 1 calc R . .
C161 C 0.8491(6) 0.5404(2) 0.21726(19) 0.0469(11) Uani 1 1 d . . .
C162 C 0.8809(6) 0.4909(2) 0.1700(2) 0.0595(13) Uani 1 1 d . . .
H162 H 0.9144 0.4974 0.1398 0.071 Uiso 1 1 calc R . .
C163 C 0.8579(5) 0.6031(2) 0.22045(18) 0.0475(11) Uani 1 1 d . . .
C164 C 0.9091(6) 0.6558(2) 0.26915(18) 0.0519(12) Uani 1 1 d . . .
H164 H 0.9352 0.6519 0.3016 0.062 Uiso 1 1 calc R . .
C165 C 0.9218(6) 0.7139(2) 0.27033(18) 0.0499(12) Uani 1 1 d . . .
H165 H 0.9543 0.7481 0.3036 0.060 Uiso 1 1 calc R . .
C166 C 0.8864(5) 0.7219(2) 0.22218(18) 0.0435(11) Uani 1 1 d . . .
C167 C 0.8321(6) 0.6694(2) 0.17409(18) 0.0509(12) Uani 1 1 d . . .
H167 H 0.8051 0.6730 0.1415 0.061 Uiso 1 1 calc R . .
C168 C 0.8176(6) 0.6118(2) 0.17370(19) 0.0549(13) Uani 1 1 d . . .
H168 H 0.7792 0.5777 0.1409 0.066 Uiso 1 1 calc R . .
C169 C 0.9053(5) 0.7832(2) 0.22203(16) 0.0392(10) Uani 1 1 d . . .
C170 C 0.8439(5) 0.8323(2) 0.26120(17) 0.0449(11) Uani 1 1 d . . .
H170 H 0.7903 0.8270 0.2894 0.054 Uiso 1 1 calc R . .
C171 C 0.8584(5) 0.8906(2) 0.26056(16) 0.0383(10) Uani 1 1 d . . .
C172 C 0.9317(5) 0.89882(19) 0.21641(15) 0.0352(10) Uani 1 1 d . . .
C173 C 0.9927(5) 0.84711(19) 0.17395(15) 0.0329(9) Uani 1 1 d . . .
C174 C 0.9851(5) 0.79274(19) 0.17927(16) 0.0377(10) Uani 1 1 d . . .
C175 C 0.8036(5) 0.9427(2) 0.30319(17) 0.0481(12) Uani 1 1 d . . .
H175 H 0.7514 0.9379 0.3318 0.058 Uiso 1 1 calc R . .
C176 C 0.8260(5) 0.9994(2) 0.30289(19) 0.0506(12) Uani 1 1 d . . .
H176 H 0.7939 1.0331 0.3319 0.061 Uiso 1 1 calc R . .
C177 C 0.8967(5) 1.0067(2) 0.25927(17) 0.0446(11) Uani 1 1 d . . .
H177 H 0.9095 1.0453 0.2590 0.053 Uiso 1 1 calc R . .
C178 C 0.9482(5) 0.95787(19) 0.21633(16) 0.0386(10) Uani 1 1 d . . .
H178 H 0.9940 0.9635 0.1872 0.046 Uiso 1 1 calc R . .
C179 C 1.0534(5) 0.85239(18) 0.12403(15) 0.0334(9) Uani 1 1 d . . .
C180 C 1.2155(5) 0.88590(18) 0.12544(15) 0.0328(9) Uani 1 1 d . . .
C181 C 1.2640(5) 0.89017(18) 0.07695(16) 0.0331(9) Uani 1 1 d . . .
C182 C 1.1454(5) 0.86637(18) 0.02943(15) 0.0350(9) Uani 1 1 d . . .
H182 H 1.1747 0.8719 -0.0016 0.042 Uiso 1 1 calc R . .
C183 C 0.9867(5) 0.83500(17) 0.02791(15) 0.0326(9) Uani 1 1 d . . .
C184 C 0.9465(5) 0.82552(17) 0.07553(15) 0.0317(9) Uani 1 1 d . . .
C185 C 1.3330(5) 0.9131(2) 0.17374(16) 0.0422(11) Uani 1 1 d . . .
H185 H 1.3021 0.9107 0.2059 0.051 Uiso 1 1 calc R . .
C186 C 1.4897(5) 0.9426(2) 0.17381(18) 0.0484(11) Uani 1 1 d . . .
H186 H 1.5651 0.9599 0.2058 0.058 Uiso 1 1 calc R . .
C187 C 1.5379(5) 0.9470(2) 0.12547(17) 0.0446(11) Uani 1 1 d . . .
H187 H 1.6454 0.9669 0.1255 0.054 Uiso 1 1 calc R . .
C188 C 1.4274(5) 0.92211(18) 0.07880(16) 0.0366(10) Uani 1 1 d . . .
H188 H 1.4597 0.9261 0.0474 0.044 Uiso 1 1 calc R . .
C189 C 0.8545(5) 0.81508(18) -0.01964(15) 0.0344(9) Uani 1 1 d . . .
C190 C 0.8954(5) 0.78812(18) -0.07422(15) 0.0369(10) Uani 1 1 d . . .
H190 H 1.0086 0.7832 -0.0812 0.044 Uiso 1 1 calc R . .
C191 C 0.7684(5) 0.76866(19) -0.11825(16) 0.0389(10) Uani 1 1 d . . .
H191 H 0.7984 0.7508 -0.1542 0.047 Uiso 1 1 calc R . .
C192 C 0.5984(5) 0.77538(18) -0.10952(16) 0.0368(10) Uani 1 1 d . . .
C193 C 0.5601(5) 0.80443(19) -0.05472(16) 0.0423(10) Uani 1 1 d . . .
H193 H 0.4480 0.8112 -0.0475 0.051 Uiso 1 1 calc R . .
C194 C 0.6861(5) 0.82314(19) -0.01130(17) 0.0417(10) Uani 1 1 d . . .
H194 H 0.6564 0.8417 0.0246 0.050 Uiso 1 1 calc R . .
C195 C 0.4615(5) 0.75394(19) -0.15559(16) 0.0369(10) Uani 1 1 d . . .
C196 C 0.4703(5) 0.70282(19) -0.20504(16) 0.0407(10) Uani 1 1 d . . .
H196 H 0.5632 0.6810 -0.2095 0.049 Uiso 1 1 calc R . .
C197 C 0.2009(5) 0.71705(19) -0.23992(16) 0.0381(10) Uani 1 1 d . . .
C198 C 0.3408(5) 0.68482(19) -0.24728(17) 0.0425(10) Uani 1 1 d . . .
H198 H 0.3470 0.6513 -0.2805 0.051 Uiso 1 1 calc R . .
C199 C 0.3172(5) 0.7824(2) -0.15232(16) 0.0426(11) Uani 1 1 d . . .
H199 H 0.3085 0.8162 -0.1195 0.051 Uiso 1 1 calc R . .
C200 C 0.0584(5) 0.6990(2) -0.28477(17) 0.0410(10) Uani 1 1 d . . .
C201 C -0.0400(6) 0.6378(2) -0.37413(19) 0.0564(13) Uani 1 1 d . . .
H201 H -0.0240 0.6071 -0.4082 0.068 Uiso 1 1 calc R . .
C202 C -0.1899(6) 0.6629(3) -0.3694(2) 0.0623(14) Uani 1 1 d . . .
H202 H -0.2721 0.6496 -0.3995 0.075 Uiso 1 1 calc R . .
C203 C -0.2162(6) 0.7078(3) -0.3196(2) 0.0611(14) Uani 1 1 d . . .
H203 H -0.3173 0.7253 -0.3150 0.073 Uiso 1 1 calc R . .
C204 C -0.0894(6) 0.7267(2) -0.27622(18) 0.0522(12) Uani 1 1 d . . .
H204 H -0.1031 0.7575 -0.2420 0.063 Uiso 1 1 calc R . .
C205 C 1.3144(8) 0.7075(3) 0.1511(3) 0.125(3) Uani 1 1 d . . .
H20A H 1.3009 0.7116 0.1883 0.149 Uiso 1 1 calc R . .
H20B H 1.4358 0.7175 0.1496 0.149 Uiso 1 1 calc R . .
C206 C 1.2663(7) 0.6407(3) 0.1133(2) 0.087(2) Uani 1 1 d . . .
H20C H 1.1429 0.6322 0.1044 0.105 Uiso 1 1 calc R . .
H20D H 1.3182 0.6320 0.0791 0.105 Uiso 1 1 calc R . .
C207 C 1.3208(8) 0.5989(4) 0.1371(3) 0.103(2) Uani 1 1 d . . .
H20E H 1.4418 0.6111 0.1500 0.124 Uiso 1 1 calc R . .
H20F H 1.2592 0.6050 0.1691 0.124 Uiso 1 1 calc R . .
C208 C 1.2944(8) 0.5326(4) 0.0999(3) 0.097(2) Uani 1 1 d . . .
H20G H 1.3598 0.5254 0.0685 0.117 Uiso 1 1 calc R . .
H20H H 1.1741 0.5197 0.0862 0.117 Uiso 1 1 calc R . .
C209 C 1.3498(9) 0.4941(4) 0.1295(3) 0.115(3) Uani 1 1 d . . .
H20I H 1.4717 0.5053 0.1411 0.137 Uiso 1 1 calc R . .
H20J H 1.2902 0.5037 0.1623 0.137 Uiso 1 1 calc R . .
C210 C 1.3147(10) 0.4285(4) 0.0951(3) 0.122(3) Uani 1 1 d . . .
H21A H 1.3864 0.4178 0.0649 0.147 Uiso 1 1 calc R . .
H21B H 1.1959 0.4180 0.0795 0.147 Uiso 1 1 calc R . .
C211 C 1.3489(10) 0.3912(4) 0.1283(3) 0.114(3) Uani 1 1 d . . .
H21C H 1.4683 0.4013 0.1431 0.137 Uiso 1 1 calc R . .
H21D H 1.2797 0.4031 0.1591 0.137 Uiso 1 1 calc R . .
C212 C 1.3111(10) 0.3252(5) 0.0957(3) 0.130(3) Uani 1 1 d . . .
H21E H 1.3870 0.3135 0.0666 0.156 Uiso 1 1 calc R . .
H21F H 1.1949 0.3161 0.0781 0.156 Uiso 1 1 calc R . .
C213 C 1.3267(10) 0.2868(4) 0.1249(3) 0.109(2) Uani 1 1 d . . .
H21G H 1.2504 0.2970 0.1539 0.131 Uiso 1 1 calc R . .
H21H H 1.4432 0.2939 0.1418 0.131 Uiso 1 1 calc R . .
C214 C 1.2823(13) 0.2216(5) 0.0857(4) 0.157(4) Uani 1 1 d D . .
H21I H 1.1793 0.2181 0.0627 0.188 Uiso 1 1 calc R . .
H21J H 1.3736 0.2106 0.0618 0.188 Uiso 1 1 calc R . .
C215 C 1.2554(15) 0.1791(4) 0.1069(5) 0.213(6) Uani 1 1 d D . .
H21K H 1.2426 0.1386 0.0775 0.320 Uiso 1 1 calc R . .
H21L H 1.1533 0.1848 0.1256 0.320 Uiso 1 1 calc R . .
H21M H 1.3515 0.1842 0.1325 0.320 Uiso 1 1 calc R . .
C216 C 0.7983(5) 0.72549(19) 0.03727(17) 0.0420(10) Uani 1 1 d . . .
H21N H 0.8814 0.7086 0.0527 0.050 Uiso 1 1 calc R . .
H21O H 0.8304 0.7214 0.0015 0.050 Uiso 1 1 calc R . .
C217 C 0.6223(5) 0.6910(2) 0.0308(2) 0.0551(13) Uani 1 1 d . . .
H21P H 0.5398 0.7073 0.0144 0.066 Uiso 1 1 calc R . .
H21Q H 0.5888 0.6963 0.0667 0.066 Uiso 1 1 calc R . .
C218 C 0.6231(6) 0.6221(2) -0.00625(19) 0.0598(13) Uani 1 1 d . . .
H21R H 0.5061 0.6034 -0.0209 0.072 Uiso 1 1 calc R . .
H21S H 0.6874 0.6185 -0.0372 0.072 Uiso 1 1 calc R . .
C219 C 0.6993(6) 0.5859(2) 0.02233(18) 0.0525(12) Uani 1 1 d . . .
H21T H 0.8154 0.6050 0.0379 0.063 Uiso 1 1 calc R . .
H21U H 0.6327 0.5881 0.0525 0.063 Uiso 1 1 calc R . .
C220 C 0.7024(6) 0.5189(2) -0.01613(18) 0.0531(12) Uani 1 1 d . . .
H22A H 0.5880 0.5010 -0.0344 0.064 Uiso 1 1 calc R . .
H22B H 0.7774 0.5168 -0.0443 0.064 Uiso 1 1 calc R . .
C221 C 0.7617(7) 0.4810(2) 0.01198(19) 0.0606(14) Uani 1 1 d . . .
H22C H 0.6897 0.4847 0.0413 0.073 Uiso 1 1 calc R . .
H22D H 0.8778 0.4981 0.0290 0.073 Uiso 1 1 calc R . .
C222 C 0.7596(6) 0.4133(2) -0.02492(19) 0.0561(13) Uani 1 1 d . . .
H22E H 0.6505 0.3981 -0.0475 0.067 Uiso 1 1 calc R . .
H22F H 0.8484 0.4093 -0.0496 0.067 Uiso 1 1 calc R . .
C223 C 0.7858(7) 0.3729(2) 0.0040(2) 0.0660(14) Uani 1 1 d . . .
H22G H 0.7073 0.3809 0.0323 0.079 Uiso 1 1 calc R . .
H22H H 0.9014 0.3842 0.0223 0.079 Uiso 1 1 calc R . .
C224 C 0.7594(7) 0.3050(2) -0.0330(2) 0.0638(14) Uani 1 1 d . . .
H22I H 0.8473 0.2963 -0.0583 0.077 Uiso 1 1 calc R . .
H22J H 0.6495 0.2947 -0.0548 0.077 Uiso 1 1 calc R . .
C225 C 0.7642(7) 0.2633(3) -0.0032(2) 0.0737(16) Uani 1 1 d . . .
H22K H 0.8782 0.2699 0.0153 0.088 Uiso 1 1 calc R . .
H22L H 0.6845 0.2744 0.0247 0.088 Uiso 1 1 calc R . .
C226 C 0.7185(8) 0.1954(3) -0.0419(3) 0.0840(18) Uani 1 1 d . . .
H22M H 0.6039 0.1887 -0.0600 0.101 Uiso 1 1 calc R . .
H22N H 0.7972 0.1844 -0.0702 0.101 Uiso 1 1 calc R . .
C227 C 0.7255(11) 0.1538(3) -0.0127(3) 0.120(3) Uani 1 1 d . . .
H22O H 0.6943 0.1118 -0.0389 0.180 Uiso 1 1 calc R . .
H22P H 0.6470 0.1640 0.0151 0.180 Uiso 1 1 calc R . .
H22Q H 0.8397 0.1591 0.0042 0.180 Uiso 1 1 calc R . .
C228 C 1.2373(7) 0.7511(3) 0.1453(3) 0.104(2) Uani 1 1 d . . .
H22R H 1.2746 0.7547 0.1127 0.125 Uiso 1 1 calc R . .
H22S H 1.2797 0.7897 0.1766 0.125 Uiso 1 1 calc R . .
C5 C 0.1470(6) 1.0233(2) 0.87601(19) 0.0492(12) Uani 1 1 d . . .
N2 N 0.2365(6) 1.0950(2) 0.83626(18) 0.0768(13) Uani 1 1 d . . .
N3 N -0.4737(4) 1.44898(15) 0.46772(13) 0.0397(8) Uani 1 1 d . . .
C48 C -0.6106(5) 1.3790(2) 0.37703(17) 0.0380(10) Uani 1 1 d . . .
N5 N 0.5372(6) 0.78528(19) 0.50498(17) 0.0646(12) Uani 1 1 d . . .
N6 N 0.4150(5) 0.70220(19) 0.58655(16) 0.0584(11) Uani 1 1 d . . .
N7 N -0.1350(4) 1.10171(16) 0.14092(14) 0.0410(8) Uiso 1 1 d . . .
N8 N -0.2436(4) 0.98029(17) 0.00498(14) 0.0478(10) Uani 1 1 d . . .
N9 N 0.7897(6) 0.4690(2) 0.25833(17) 0.0652(12) Uani 1 1 d . . .
N10 N 0.8377(6) 0.3139(2) 0.16092(17) 0.0659(12) Uani 1 1 d . . .
N11 N 0.1882(4) 0.76562(16) -0.19230(14) 0.0435(9) Uani 1 1 d . . .
N12 N 0.0840(4) 0.65434(17) -0.33333(14) 0.0459(9) Uani 1 1 d . . .
O1 O 0.4344(4) 1.41066(13) 0.80163(11) 0.0428(7) Uani 1 1 d . . .
O2 O 0.1208(3) 1.45889(13) 0.72993(11) 0.0426(7) Uani 1 1 d . . .
O3 O 0.7439(3) 1.09510(12) 0.47510(11) 0.0400(7) Uani 1 1 d . . .
O4 O 0.4814(3) 1.14363(12) 0.41107(10) 0.0382(7) Uani 1 1 d . . .
O5 O 1.0568(3) 0.74505(13) 0.14080(11) 0.0447(7) Uani 1 1 d . . .
O6 O 0.7973(3) 0.78964(12) 0.07344(10) 0.0378(7) Uani 1 1 d . . .
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
C4 C1 C2 122.0(5) . . ?
C4 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.2(5) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 N1 121.9(5) . . ?
C2 C3 H3 119.0 . . ?
N1 C3 H3 119.0 . . ?
C3 N1 C5 116.6(4) . . ?
C1 C4 C5 118.9(5) . . ?
C1 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C7 C6 N2 121.2(5) . . ?
C7 C6 C5 120.2(4) . . ?
N2 C6 C5 118.5(4) . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C10 122.4(5) . . ?
C7 C8 H8 118.8 . . ?
C10 C8 H8 118.8 . . ?
N2 C9 C10 122.1(5) . . ?
N2 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C8 115.3(5) . . ?
C9 C10 C11 121.7(4) . . ?
C8 C10 C11 123.0(5) . . ?
C12 C11 C16 116.6(4) . . ?
C12 C11 C10 123.8(4) . . ?
C16 C11 C10 119.6(4) . . ?
C11 C12 C13 122.7(4) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 116.4(4) . . ?
C15 C14 C17 120.8(4) . . ?
C13 C14 C17 122.7(4) . . ?
C14 C15 C16 122.1(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 121.3(5) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C22 117.8(4) . . ?
C18 C17 C14 120.7(4) . . ?
C22 C17 C14 121.5(4) . . ?
C17 C18 C19 122.2(4) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 C23 122.4(4) . . ?
C20 C19 C23 118.5(4) . . ?
C19 C20 C26 119.1(4) . . ?
C19 C20 C21 119.1(4) . . ?
C26 C20 C21 121.6(4) . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 C27 121.9(4) . . ?
C20 C21 C27 119.2(4) . . ?
C21 C22 O1 118.1(3) . . ?
C21 C22 C17 122.2(4) . . ?
O1 C22 C17 119.7(4) . . ?
C24 C23 C19 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C19 C23 H23 119.5 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 121.6(5) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C20 119.9(4) . . ?
C25 C26 H26 120.1 . . ?
C20 C26 H26 120.1 . . ?
C32 C27 C28 119.7(3) . . ?
C32 C27 C21 120.3(3) . . ?
C28 C27 C21 119.8(3) . . ?
C29 C28 C33 117.9(4) . . ?
C29 C28 C27 119.5(3) . . ?
C33 C28 C27 122.6(4) . . ?
C28 C29 C30 118.9(4) . . ?
C28 C29 C36 119.4(4) . . ?
C30 C29 C36 121.5(4) . . ?
C31 C30 C29 122.0(4) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 118.2(3) . . ?
C30 C31 C37 121.6(4) . . ?
C32 C31 C37 120.1(3) . . ?
O2 C32 C27 117.5(3) . . ?
O2 C32 C31 121.1(3) . . ?
C27 C32 C31 121.2(3) . . ?
C34 C33 C28 121.5(4) . . ?
C34 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C29 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C29 C36 H36 119.7 . . ?
C42 C37 C38 118.2(4) . . ?
C42 C37 C31 121.8(3) . . ?
C38 C37 C31 119.9(4) . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 121.3(4) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 117.4(4) . . ?
C41 C40 C43 122.6(4) . . ?
C39 C40 C43 119.9(4) . . ?
C40 C41 C42 121.5(4) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C37 C42 C41 120.3(4) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C47 116.5(4) . . ?
C44 C43 C40 123.2(4) . . ?
C47 C43 C40 120.3(4) . . ?
N3 C44 C43 125.4(4) . . ?
N3 C44 H44 117.3 . . ?
C43 C44 H44 117.3 . . ?
N3 C45 C46 121.2(4) . . ?
N3 C45 C48 118.1(3) . . ?
C46 C45 C48 120.7(4) . . ?
C47 C46 C45 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C43 119.0(4) . . ?
C46 C47 H47 120.5 . . ?
C43 C47 H47 120.5 . . ?
C49 C52 C48 118.3(4) . . ?
C49 C52 H52 120.9 . . ?
C48 C52 H52 120.9 . . ?
C50 C49 C52 119.6(5) . . ?
C50 C49 H49 120.2 . . ?
C52 C49 H49 120.2 . . ?
C49 C50 C51 118.2(4) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
N4 C51 C50 123.9(5) . . ?
N4 C51 H51 118.1 . . ?
C50 C51 H51 118.1 . . ?
C51 N4 C48 117.4(4) . . ?
C54 C53 O1 117.0(5) . . ?
C54 C53 H53A 108.0 . . ?
O1 C53 H53A 108.0 . . ?
C54 C53 H53B 108.0 . . ?
O1 C53 H53B 108.0 . . ?
H53A C53 H53B 107.3 . . ?
C53 C54 C55 121.0(7) . . ?
C53 C54 H54A 107.1 . . ?
C55 C54 H54A 107.1 . . ?
C53 C54 H54B 107.1 . . ?
C55 C54 H54B 107.1 . . ?
H54A C54 H54B 106.8 . . ?
C54 C55 C56 118.5(6) . . ?
C54 C55 H55A 107.7 . . ?
C56 C55 H55A 107.7 . . ?
C54 C55 H55B 107.7 . . ?
C56 C55 H55B 107.7 . . ?
H55A C55 H55B 107.1 . . ?
C57 C56 C55 114.7(5) . . ?
C57 C56 H56A 108.6 . . ?
C55 C56 H56A 108.6 . . ?
C57 C56 H56B 108.6 . . ?
C55 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C58 C57 C56 117.8(5) . . ?
C58 C57 H57A 107.9 . . ?
C56 C57 H57A 107.9 . . ?
C58 C57 H57B 107.9 . . ?
C56 C57 H57B 107.9 . . ?
H57A C57 H57B 107.2 . . ?
C57 C58 C59 115.0(5) . . ?
C57 C58 H58A 108.5 . . ?
C59 C58 H58A 108.5 . . ?
C57 C58 H58B 108.5 . . ?
C59 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 C60 116.5(5) . . ?
C58 C59 H59A 108.2 . . ?
C60 C59 H59A 108.2 . . ?
C58 C59 H59B 108.2 . . ?
C60 C59 H59B 108.2 . . ?
H59A C59 H59B 107.3 . . ?
C61 C60 C59 115.5(5) . . ?
C61 C60 H60A 108.4 . . ?
C59 C60 H60A 108.4 . . ?
C61 C60 H60B 108.4 . . ?
C59 C60 H60B 108.4 . . ?
H60A C60 H60B 107.5 . . ?
C62 C61 C60 117.9(5) . . ?
C62 C61 H61A 107.8 . . ?
C60 C61 H61A 107.8 . . ?
C62 C61 H61B 107.8 . . ?
C60 C61 H61B 107.8 . . ?
H61A C61 H61B 107.2 . . ?
C61 C62 C63 113.1(6) . . ?
C61 C62 H62A 109.0 . . ?
C63 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
C63 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C64 C63 C62 114.0(7) . . ?
C64 C63 H63A 108.7 . . ?
C62 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 O2 111.1(4) . . ?
C66 C65 H65A 109.4 . . ?
O2 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
O2 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C65 C66 C67 115.4(4) . . ?
C65 C66 H66A 108.4 . . ?
C67 C66 H66A 108.4 . . ?
C65 C66 H66B 108.4 . . ?
C67 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
C68 C67 C66 110.9(4) . . ?
C68 C67 H67A 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 108.0 . . ?
C69 C68 C67 116.5(4) . . ?
C69 C68 H68A 108.2 . . ?
C67 C68 H68A 108.2 . . ?
C69 C68 H68B 108.2 . . ?
C67 C68 H68B 108.2 . . ?
H68A C68 H68B 107.3 . . ?
C68 C69 C70 112.2(4) . . ?
C68 C69 H69A 109.2 . . ?
C70 C69 H69A 109.2 . . ?
C68 C69 H69B 109.2 . . ?
C70 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C71 C70 C69 116.3(4) . . ?
C71 C70 H70A 108.2 . . ?
C69 C70 H70A 108.2 . . ?
C71 C70 H70B 108.2 . . ?
C69 C70 H70B 108.2 . . ?
H70A C70 H70B 107.4 . . ?
C70 C71 C72 114.2(4) . . ?
C70 C71 H71A 108.7 . . ?
C72 C71 H71A 108.7 . . ?
C70 C71 H71B 108.7 . . ?
C72 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C73 C72 C71 113.5(4) . . ?
C73 C72 H72A 108.9 . . ?
C71 C72 H72A 108.9 . . ?
C73 C72 H72B 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C74 C73 C72 114.9(5) . . ?
C74 C73 H73A 108.6 . . ?
C72 C73 H73A 108.6 . . ?
C74 C73 H73B 108.6 . . ?
C72 C73 H73B 108.6 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 C75 112.1(5) . . ?
C73 C74 H74A 109.2 . . ?
C75 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
C75 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C76 C75 C74 112.9(7) . . ?
C76 C75 H75A 109.0 . . ?
C74 C75 H75A 109.0 . . ?
C76 C75 H75B 109.0 . . ?
C74 C75 H75B 109.0 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C80 C77 C78 121.2(5) . . ?
C80 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C77 C78 C79 118.1(5) . . ?
C77 C78 H78 120.9 . . ?
C79 C78 H78 120.9 . . ?
C78 C79 N6 121.6(5) . . ?
C78 C79 H79 119.2 . . ?
N6 C79 H79 119.2 . . ?
C77 C80 C81 119.9(5) . . ?
C77 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
N6 C81 C80 121.3(4) . . ?
N6 C81 C82 118.3(4) . . ?
C80 C81 C82 120.4(4) . . ?
N5 C82 C83 121.5(4) . . ?
N5 C82 C81 118.2(4) . . ?
C83 C82 C81 120.2(4) . . ?
C82 C83 C84 119.2(4) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
C83 C84 C85 122.5(5) . . ?
C83 C84 H84 118.8 . . ?
C85 C84 H84 118.8 . . ?
C84 C85 C86 115.5(5) . . ?
C84 C85 C87 123.7(4) . . ?
C86 C85 C87 120.8(4) . . ?
N5 C86 C85 122.4(4) . . ?
N5 C86 H86 118.8 . . ?
C85 C86 H86 118.8 . . ?
C92 C87 C88 116.2(4) . . ?
C92 C87 C85 120.9(4) . . ?
C88 C87 C85 122.9(4) . . ?
C89 C88 C87 121.9(4) . . ?
C89 C88 H88 119.1 . . ?
C87 C88 H88 119.1 . . ?
C88 C89 C90 121.8(4) . . ?
C88 C89 H89 119.1 . . ?
C90 C89 H89 119.1 . . ?
C91 C90 C89 116.1(4) . . ?
C91 C90 C93 120.6(4) . . ?
C89 C90 C93 123.3(4) . . ?
C92 C91 C90 121.9(4) . . ?
C92 C91 H91 119.0 . . ?
C90 C91 H91 119.0 . . ?
C91 C92 C87 122.0(4) . . ?
C91 C92 H92 119.0 . . ?
C87 C92 H92 119.0 . . ?
C94 C93 C98 117.6(4) . . ?
C94 C93 C90 121.8(4) . . ?
C98 C93 C90 120.6(4) . . ?
C93 C94 C95 122.7(4) . . ?
C93 C94 H94 118.7 . . ?
C95 C94 H94 118.7 . . ?
C94 C95 C96 119.4(4) . . ?
C94 C95 C99 123.2(4) . . ?
C96 C95 C99 117.3(4) . . ?
C102 C96 C95 119.3(4) . . ?
C102 C96 C97 122.2(4) . . ?
C95 C96 C97 118.5(4) . . ?
C98 C97 C96 119.1(4) . . ?
C98 C97 C103 120.9(4) . . ?
C96 C97 C103 119.9(4) . . ?
C97 C98 O3 119.2(3) . . ?
C97 C98 C93 122.4(4) . . ?
O3 C98 C93 118.4(4) . . ?
C100 C99 C95 121.7(4) . . ?
C100 C99 H99 119.2 . . ?
C95 C99 H99 119.2 . . ?
C99 C100 C101 120.5(4) . . ?
C99 C100 H100 119.7 . . ?
C101 C100 H100 119.7 . . ?
C102 C101 C100 120.5(4) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C96 120.7(4) . . ?
C101 C102 H102 119.6 . . ?
C96 C102 H102 119.6 . . ?
C108 C103 C104 119.5(3) . . ?
C108 C103 C97 118.9(3) . . ?
C104 C103 C97 121.6(3) . . ?
C103 C104 C109 122.9(4) . . ?
C103 C104 C105 119.6(3) . . ?
C109 C104 C105 117.5(4) . . ?
C106 C105 C112 122.5(4) . . ?
C106 C105 C104 118.6(4) . . ?
C112 C105 C104 118.9(4) . . ?
C107 C106 C105 122.3(4) . . ?
C107 C106 H106 118.8 . . ?
C105 C106 H106 118.8 . . ?
C106 C107 C108 117.9(3) . . ?
C106 C107 C113 122.1(3) . . ?
C108 C107 C113 119.9(3) . . ?
C103 C108 O4 118.5(3) . . ?
C103 C108 C107 121.8(3) . . ?
O4 C108 C107 119.7(3) . . ?
C110 C109 C104 121.4(4) . . ?
C110 C109 H109 119.3 . . ?
C104 C109 H109 119.3 . . ?
C109 C110 C111 120.8(4) . . ?
C109 C110 H110 119.6 . . ?
C111 C110 H110 119.6 . . ?
C112 C111 C110 119.8(4) . . ?
C112 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
C111 C112 C105 121.7(4) . . ?
C111 C112 H112 119.2 . . ?
C105 C112 H112 119.2 . . ?
C118 C113 C114 117.1(4) . . ?
C118 C113 C107 122.4(3) . . ?
C114 C113 C107 120.5(3) . . ?
C115 C114 C113 122.1(4) . . ?
C115 C114 H114 119.0 . . ?
C113 C114 H114 119.0 . . ?
C114 C115 C116 120.3(4) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C117 C116 C115 118.1(4) . . ?
C117 C116 C119 121.4(4) . . ?
C115 C116 C119 120.4(4) . . ?
C116 C117 C118 121.2(4) . . ?
C116 C117 H117 119.4 . . ?
C118 C117 H117 119.4 . . ?
C113 C118 C117 121.1(4) . . ?
C113 C118 H118 119.5 . . ?
C117 C118 H118 119.5 . . ?
C123 C119 C120 115.9(4) . . ?
C123 C119 C116 121.9(4) . . ?
C120 C119 C116 122.3(4) . . ?
N7 C120 C119 125.6(4) . . ?
N7 C120 H120 117.2 . . ?
C119 C120 H120 117.2 . . ?
N7 C121 C122 121.3(4) . . ?
N7 C121 C124 116.5(4) . . ?
C122 C121 C124 122.2(4) . . ?
C123 C122 C121 120.5(4) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C122 C123 C119 119.6(4) . . ?
C122 C123 H123 120.2 . . ?
C119 C123 H123 120.2 . . ?
N8 C124 C128 122.1(4) . . ?
N8 C124 C121 115.2(4) . . ?
C128 C124 C121 122.7(4) . . ?
C126 C125 C128 118.8(5) . . ?
C126 C125 H125 120.6 . . ?
C128 C125 H125 120.6 . . ?
C125 C126 C127 118.4(4) . . ?
C125 C126 H126 120.8 . . ?
C127 C126 H126 120.8 . . ?
N8 C127 C126 123.8(5) . . ?
N8 C127 H127 118.1 . . ?
C126 C127 H127 118.1 . . ?
C124 C128 C125 119.1(5) . . ?
C124 C128 H128 120.5 . . ?
C125 C128 H128 120.5 . . ?
O3 C129 C130 111.2(4) . . ?
O3 C129 H12A 109.4 . . ?
C130 C129 H12A 109.4 . . ?
O3 C129 H12B 109.4 . . ?
C130 C129 H12B 109.4 . . ?
H12A C129 H12B 108.0 . . ?
C129 C130 C131 116.3(4) . . ?
C129 C130 H13A 108.2 . . ?
C131 C130 H13A 108.2 . . ?
C129 C130 H13B 108.2 . . ?
C131 C130 H13B 108.2 . . ?
H13A C130 H13B 107.4 . . ?
C130 C131 C132 113.7(3) . . ?
C130 C131 H13C 108.8 . . ?
C132 C131 H13C 108.8 . . ?
C130 C131 H13D 108.8 . . ?
C132 C131 H13D 108.8 . . ?
H13C C131 H13D 107.7 . . ?
C133 C132 C131 116.3(4) . . ?
C133 C132 H13E 108.2 . . ?
C131 C132 H13E 108.2 . . ?
C133 C132 H13F 108.2 . . ?
C131 C132 H13F 108.2 . . ?
H13E C132 H13F 107.4 . . ?
C132 C133 C134 113.0(4) . . ?
C132 C133 H13G 109.0 . . ?
C134 C133 H13G 109.0 . . ?
C132 C133 H13H 109.0 . . ?
C134 C133 H13H 109.0 . . ?
H13G C133 H13H 107.8 . . ?
C135 C134 C133 115.8(4) . . ?
C135 C134 H13I 108.3 . . ?
C133 C134 H13I 108.3 . . ?
C135 C134 H13J 108.3 . . ?
C133 C134 H13J 108.3 . . ?
H13I C134 H13J 107.4 . . ?
C136 C135 C134 113.6(4) . . ?
C136 C135 H13K 108.8 . . ?
C134 C135 H13K 108.8 . . ?
C136 C135 H13L 108.8 . . ?
C134 C135 H13L 108.8 . . ?
H13K C135 H13L 107.7 . . ?
C137 C136 C135 117.0(5) . . ?
C137 C136 H13M 108.1 . . ?
C135 C136 H13M 108.1 . . ?
C137 C136 H13N 108.1 . . ?
C135 C136 H13N 108.1 . . ?
H13M C136 H13N 107.3 . . ?
C138 C137 C136 114.9(5) . . ?
C138 C137 H13O 108.5 . . ?
C136 C137 H13O 108.5 . . ?
C138 C137 H13P 108.5 . . ?
C136 C137 H13P 108.5 . . ?
H13O C137 H13P 107.5 . . ?
C137 C138 C139 118.9(6) . . ?
C137 C138 H13Q 107.6 . . ?
C139 C138 H13Q 107.6 . . ?
C137 C138 H13R 107.6 . . ?
C139 C138 H13R 107.6 . . ?
H13Q C138 H13R 107.0 . . ?
C140 C139 C138 115.6(8) . . ?
C140 C139 H13S 108.4 . . ?
C138 C139 H13S 108.4 . . ?
C140 C139 H13T 108.4 . . ?
C138 C139 H13T 108.4 . . ?
H13S C139 H13T 107.4 . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O4 C141 C142 109.5(3) . . ?
O4 C141 H14D 109.8 . . ?
C142 C141 H14D 109.8 . . ?
O4 C141 H14E 109.8 . . ?
C142 C141 H14E 109.8 . . ?
H14D C141 H14E 108.2 . . ?
C141 C142 C143 110.2(4) . . ?
C141 C142 H14F 109.6 . . ?
C143 C142 H14F 109.6 . . ?
C141 C142 H14G 109.6 . . ?
C143 C142 H14G 109.6 . . ?
H14F C142 H14G 108.1 . . ?
C144 C143 C142 115.9(4) . . ?
C144 C143 H14H 108.3 . . ?
C142 C143 H14H 108.3 . . ?
C144 C143 H14I 108.3 . . ?
C142 C143 H14I 108.3 . . ?
H14H C143 H14I 107.4 . . ?
C143 C144 C145 113.9(3) . . ?
C143 C144 H14J 108.8 . . ?
C145 C144 H14J 108.8 . . ?
C143 C144 H14K 108.8 . . ?
C145 C144 H14K 108.8 . . ?
H14J C144 H14K 107.7 . . ?
C146 C145 C144 114.7(4) . . ?
C146 C145 H14L 108.6 . . ?
C144 C145 H14L 108.6 . . ?
C146 C145 H14M 108.6 . . ?
C144 C145 H14M 108.6 . . ?
H14L C145 H14M 107.6 . . ?
C145 C146 C147 114.4(4) . . ?
C145 C146 H14N 108.7 . . ?
C147 C146 H14N 108.7 . . ?
C145 C146 H14O 108.7 . . ?
C147 C146 H14O 108.7 . . ?
H14N C146 H14O 107.6 . . ?
C148 C147 C146 116.0(4) . . ?
C148 C147 H14P 108.3 . . ?
C146 C147 H14P 108.3 . . ?
C148 C147 H14Q 108.3 . . ?
C146 C147 H14Q 108.3 . . ?
H14P C147 H14Q 107.4 . . ?
C147 C148 C149 113.6(4) . . ?
C147 C148 H14R 108.8 . . ?
C149 C148 H14R 108.8 . . ?
C147 C148 H14S 108.8 . . ?
C149 C148 H14S 108.8 . . ?
H14R C148 H14S 107.7 . . ?
C150 C149 C148 115.5(5) . . ?
C150 C149 H14T 108.4 . . ?
C148 C149 H14T 108.4 . . ?
C150 C149 H14U 108.4 . . ?
C148 C149 H14U 108.4 . . ?
H14T C149 H14U 107.5 . . ?
C149 C150 C151 112.4(5) . . ?
C149 C150 H15A 109.1 . . ?
C151 C150 H15A 109.1 . . ?
C149 C150 H15B 109.1 . . ?
C151 C150 H15B 109.1 . . ?
H15A C150 H15B 107.9 . . ?
C152 C151 C150 114.6(6) . . ?
C152 C151 H15C 108.6 . . ?
C150 C151 H15C 108.6 . . ?
C152 C151 H15D 108.6 . . ?
C150 C151 H15D 108.6 . . ?
H15C C151 H15D 107.6 . . ?
C151 C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C151 C152 H15G 109.5 . . ?
H15E C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?
N10 C153 C154 123.4(5) . . ?
N10 C153 H153 118.3 . . ?
C154 C153 H153 118.3 . . ?
C153 C154 C155 118.0(5) . . ?
C153 C154 H154 121.0 . . ?
C155 C154 H154 121.0 . . ?
C156 C155 C154 120.2(4) . . ?
C156 C155 H155 119.9 . . ?
C154 C155 H155 119.9 . . ?
C157 C156 C155 119.8(4) . . ?
C157 C156 H156 120.1 . . ?
C155 C156 H156 120.1 . . ?
C156 C157 N10 122.3(4) . . ?
C156 C157 C158 122.0(4) . . ?
N10 C157 C158 115.8(4) . . ?
C159 C158 N9 120.4(5) . . ?
C159 C158 C157 122.5(4) . . ?
N9 C158 C157 117.1(4) . . ?
C158 C159 C162 121.6(5) . . ?
C158 C159 H159 119.2 . . ?
C162 C159 H159 119.2 . . ?
N9 C160 C161 123.7(5) . . ?
N9 C160 H160 118.1 . . ?
C161 C160 H160 118.1 . . ?
C160 C161 C162 115.5(4) . . ?
C160 C161 C163 122.4(4) . . ?
C162 C161 C163 122.1(4) . . ?
C159 C162 C161 120.9(4) . . ?
C159 C162 H162 119.5 . . ?
C161 C162 H162 119.5 . . ?
C168 C163 C164 116.7(4) . . ?
C168 C163 C161 120.2(4) . . ?
C164 C163 C161 123.0(4) . . ?
C165 C164 C163 121.6(4) . . ?
C165 C164 H164 119.2 . . ?
C163 C164 H164 119.2 . . ?
C164 C165 C166 121.1(4) . . ?
C164 C165 H165 119.5 . . ?
C166 C165 H165 119.5 . . ?
C167 C166 C165 117.0(4) . . ?
C167 C166 C169 121.0(4) . . ?
C165 C166 C169 122.0(4) . . ?
C168 C167 C166 121.3(4) . . ?
C168 C167 H167 119.4 . . ?
C166 C167 H167 119.4 . . ?
C167 C168 C163 122.3(4) . . ?
C167 C168 H168 118.9 . . ?
C163 C168 H168 118.9 . . ?
C170 C169 C174 117.2(4) . . ?
C170 C169 C166 122.5(4) . . ?
C174 C169 C166 120.2(4) . . ?
C169 C170 C171 122.7(4) . . ?
C169 C170 H170 118.6 . . ?
C171 C170 H170 118.6 . . ?
C170 C171 C172 119.5(4) . . ?
C170 C171 C175 122.6(4) . . ?
C172 C171 C175 117.9(4) . . ?
C171 C172 C178 119.3(4) . . ?
C171 C172 C173 118.5(4) . . ?
C178 C172 C173 122.2(4) . . ?
C174 C173 C172 118.8(4) . . ?
C174 C173 C179 121.3(4) . . ?
C172 C173 C179 119.8(4) . . ?
C173 C174 O5 118.3(4) . . ?
C173 C174 C169 123.0(4) . . ?
O5 C174 C169 118.6(4) . . ?
C176 C175 C171 121.5(4) . . ?
C176 C175 H175 119.2 . . ?
C171 C175 H175 119.2 . . ?
C175 C176 C177 119.9(4) . . ?
C175 C176 H176 120.1 . . ?
C177 C176 H176 120.1 . . ?
C178 C177 C176 121.2(4) . . ?
C178 C177 H177 119.4 . . ?
C176 C177 H177 119.4 . . ?
C177 C178 C172 120.2(4) . . ?
C177 C178 H178 119.9 . . ?
C172 C178 H178 119.9 . . ?
C184 C179 C180 119.3(3) . . ?
C184 C179 C173 118.4(3) . . ?
C180 C179 C173 122.2(3) . . ?
C181 C180 C185 118.7(3) . . ?
C181 C180 C179 119.4(3) . . ?
C185 C180 C179 121.9(4) . . ?
C182 C181 C180 119.5(3) . . ?
C182 C181 C188 121.9(4) . . ?
C180 C181 C188 118.5(3) . . ?
C183 C182 C181 121.5(4) . . ?
C183 C182 H182 119.3 . . ?
C181 C182 H182 119.3 . . ?
C182 C183 C184 118.2(3) . . ?
C182 C183 C189 122.0(4) . . ?
C184 C183 C189 119.6(3) . . ?
O6 C184 C179 118.9(3) . . ?
O6 C184 C183 119.6(3) . . ?
C179 C184 C183 121.6(3) . . ?
C186 C185 C180 121.2(4) . . ?
C186 C185 H185 119.4 . . ?
C180 C185 H185 119.4 . . ?
C185 C186 C187 120.1(4) . . ?
C185 C186 H186 120.0 . . ?
C187 C186 H186 120.0 . . ?
C188 C187 C186 120.1(4) . . ?
C188 C187 H187 120.0 . . ?
C186 C187 H187 120.0 . . ?
C187 C188 C181 121.4(4) . . ?
C187 C188 H188 119.3 . . ?
C181 C188 H188 119.3 . . ?
C194 C189 C190 117.6(4) . . ?
C194 C189 C183 120.6(4) . . ?
C190 C189 C183 121.8(3) . . ?
C191 C190 C189 120.8(4) . . ?
C191 C190 H190 119.6 . . ?
C189 C190 H190 119.6 . . ?
C192 C191 C190 121.3(4) . . ?
C192 C191 H191 119.4 . . ?
C190 C191 H191 119.4 . . ?
C191 C192 C193 117.4(4) . . ?
C191 C192 C195 122.1(4) . . ?
C193 C192 C195 120.6(4) . . ?
C194 C193 C192 121.1(4) . . ?
C194 C193 H193 119.5 . . ?
C192 C193 H193 119.5 . . ?
C189 C194 C193 121.9(4) . . ?
C189 C194 H194 119.1 . . ?
C193 C194 H194 119.1 . . ?
C199 C195 C196 116.0(4) . . ?
C199 C195 C192 122.4(4) . . ?
C196 C195 C192 121.6(4) . . ?
C198 C196 C195 119.8(4) . . ?
C198 C196 H196 120.1 . . ?
C195 C196 H196 120.1 . . ?
N11 C197 C198 121.5(4) . . ?
N11 C197 C200 117.3(4) . . ?
C198 C197 C200 121.2(4) . . ?
C196 C198 C197 119.7(4) . . ?
C196 C198 H198 120.1 . . ?
C197 C198 H198 120.1 . . ?
N11 C199 C195 125.7(4) . . ?
N11 C199 H199 117.1 . . ?
C195 C199 H199 117.1 . . ?
N12 C200 C204 122.9(4) . . ?
N12 C200 C197 115.3(4) . . ?
C204 C200 C197 121.8(4) . . ?
N12 C201 C202 124.4(5) . . ?
N12 C201 H201 117.8 . . ?
C202 C201 H201 117.8 . . ?
C203 C202 C201 118.7(4) . . ?
C203 C202 H202 120.7 . . ?
C201 C202 H202 120.7 . . ?
C202 C203 C204 118.6(5) . . ?
C202 C203 H203 120.7 . . ?
C204 C203 H203 120.7 . . ?
C203 C204 C200 118.7(5) . . ?
C203 C204 H204 120.6 . . ?
C200 C204 H204 120.6 . . ?
C228 C205 C206 122.3(6) . . ?
C228 C205 H20A 106.7 . . ?
C206 C205 H20A 106.7 . . ?
C228 C205 H20B 106.7 . . ?
C206 C205 H20B 106.7 . . ?
H20A C205 H20B 106.6 . . ?
C207 C206 C205 113.4(6) . . ?
C207 C206 H20C 108.9 . . ?
C205 C206 H20C 108.9 . . ?
C207 C206 H20D 108.9 . . ?
C205 C206 H20D 108.9 . . ?
H20C C206 H20D 107.7 . . ?
C208 C207 C206 116.3(6) . . ?
C208 C207 H20E 108.2 . . ?
C206 C207 H20E 108.2 . . ?
C208 C207 H20F 108.2 . . ?
C206 C207 H20F 108.2 . . ?
H20E C207 H20F 107.4 . . ?
C207 C208 C209 111.6(6) . . ?
C207 C208 H20G 109.3 . . ?
C209 C208 H20G 109.3 . . ?
C207 C208 H20H 109.3 . . ?
C209 C208 H20H 109.3 . . ?
H20G C208 H20H 108.0 . . ?
C210 C209 C208 112.9(7) . . ?
C210 C209 H20I 109.0 . . ?
C208 C209 H20I 109.0 . . ?
C210 C209 H20J 109.0 . . ?
C208 C209 H20J 109.0 . . ?
H20I C209 H20J 107.8 . . ?
C209 C210 C211 111.5(7) . . ?
C209 C210 H21A 109.3 . . ?
C211 C210 H21A 109.3 . . ?
C209 C210 H21B 109.3 . . ?
C211 C210 H21B 109.3 . . ?
H21A C210 H21B 108.0 . . ?
C212 C211 C210 113.3(7) . . ?
C212 C211 H21C 108.9 . . ?
C210 C211 H21C 108.9 . . ?
C212 C211 H21D 108.9 . . ?
C210 C211 H21D 108.9 . . ?
H21C C211 H21D 107.7 . . ?
C211 C212 C213 116.8(7) . . ?
C211 C212 H21E 108.1 . . ?
C213 C212 H21E 108.1 . . ?
C211 C212 H21F 108.1 . . ?
C213 C212 H21F 108.1 . . ?
H21E C212 H21F 107.3 . . ?
C212 C213 C214 109.3(7) . . ?
C212 C213 H21G 109.8 . . ?
C214 C213 H21G 109.8 . . ?
C212 C213 H21H 109.8 . . ?
C214 C213 H21H 109.8 . . ?
H21G C213 H21H 108.3 . . ?
C215 C214 C213 117.9(9) . . ?
C215 C214 H21I 107.8 . . ?
C213 C214 H21I 107.8 . . ?
C215 C214 H21J 107.8 . . ?
C213 C214 H21J 107.8 . . ?
H21I C214 H21J 107.2 . . ?
C214 C215 H21K 109.5 . . ?
C214 C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
C214 C215 H21M 109.5 . . ?
H21K C215 H21M 109.5 . . ?
H21L C215 H21M 109.5 . . ?
O6 C216 C217 109.1(3) . . ?
O6 C216 H21N 109.9 . . ?
C217 C216 H21N 109.9 . . ?
O6 C216 H21O 109.9 . . ?
C217 C216 H21O 109.9 . . ?
H21N C216 H21O 108.3 . . ?
C216 C217 C218 109.6(4) . . ?
C216 C217 H21P 109.8 . . ?
C218 C217 H21P 109.8 . . ?
C216 C217 H21Q 109.8 . . ?
C218 C217 H21Q 109.8 . . ?
H21P C217 H21Q 108.2 . . ?
C219 C218 C217 115.1(4) . . ?
C219 C218 H21R 108.5 . . ?
C217 C218 H21R 108.5 . . ?
C219 C218 H21S 108.5 . . ?
C217 C218 H21S 108.5 . . ?
H21R C218 H21S 107.5 . . ?
C220 C219 C218 113.3(4) . . ?
C220 C219 H21T 108.9 . . ?
C218 C219 H21T 108.9 . . ?
C220 C219 H21U 108.9 . . ?
C218 C219 H21U 108.9 . . ?
H21T C219 H21U 107.7 . . ?
C221 C220 C219 114.3(4) . . ?
C221 C220 H22A 108.7 . . ?
C219 C220 H22A 108.7 . . ?
C221 C220 H22B 108.7 . . ?
C219 C220 H22B 108.7 . . ?
H22A C220 H22B 107.6 . . ?
C220 C221 C222 115.6(4) . . ?
C220 C221 H22C 108.4 . . ?
C222 C221 H22C 108.4 . . ?
C220 C221 H22D 108.4 . . ?
C222 C221 H22D 108.4 . . ?
H22C C221 H22D 107.5 . . ?
C223 C222 C221 116.0(4) . . ?
C223 C222 H22E 108.3 . . ?
C221 C222 H22E 108.3 . . ?
C223 C222 H22F 108.3 . . ?
C221 C222 H22F 108.3 . . ?
H22E C222 H22F 107.4 . . ?
C222 C223 C224 114.8(4) . . ?
C222 C223 H22G 108.6 . . ?
C224 C223 H22G 108.6 . . ?
C222 C223 H22H 108.6 . . ?
C224 C223 H22H 108.6 . . ?
H22G C223 H22H 107.5 . . ?
C223 C224 C225 115.3(4) . . ?
C223 C224 H22I 108.5 . . ?
C225 C224 H22I 108.5 . . ?
C223 C224 H22J 108.5 . . ?
C225 C224 H22J 108.5 . . ?
H22I C224 H22J 107.5 . . ?
C226 C225 C224 113.0(5) . . ?
C226 C225 H22K 109.0 . . ?
C224 C225 H22K 109.0 . . ?
C226 C225 H22L 109.0 . . ?
C224 C225 H22L 109.0 . . ?
H22K C225 H22L 107.8 . . ?
C227 C226 C225 113.2(6) . . ?
C227 C226 H22M 108.9 . . ?
C225 C226 H22M 108.9 . . ?
C227 C226 H22N 108.9 . . ?
C225 C226 H22N 108.9 . . ?
H22M C226 H22N 107.7 . . ?
C226 C227 H22O 109.5 . . ?
C226 C227 H22P 109.5 . . ?
H22O C227 H22P 109.5 . . ?
C226 C227 H22Q 109.5 . . ?
H22O C227 H22Q 109.5 . . ?
H22P C227 H22Q 109.5 . . ?
C205 C228 O5 118.9(6) . . ?
C205 C228 H22R 107.6 . . ?
O5 C228 H22R 107.6 . . ?
C205 C228 H22S 107.6 . . ?
O5 C228 H22S 107.6 . . ?
H22R C228 H22S 107.0 . . ?
C4 C5 N1 122.2(5) . . ?
C4 C5 C6 119.9(4) . . ?
N1 C5 C6 117.8(4) . . ?
C6 N2 C9 119.1(5) . . ?
C44 N3 C45 117.8(3) . . ?
N4 C48 C52 122.6(4) . . ?
N4 C48 C45 115.8(4) . . ?
C52 C48 C45 121.6(4) . . ?
C82 N5 C86 118.9(4) . . ?
C81 N6 C79 117.8(4) . . ?
C120 N7 C121 117.2(3) . . ?
C124 N8 C127 117.6(4) . . ?
C160 N9 C158 117.8(4) . . ?
C153 N10 C157 116.4(4) . . ?
C199 N11 C197 117.3(4) . . ?
C201 N12 C200 116.6(4) . . ?
C22 O1 C53 111.5(3) . . ?
C32 O2 C65 117.7(3) . . ?
C98 O3 C129 116.3(3) . . ?
C108 O4 C141 113.0(3) . . ?
C174 O5 C228 116.2(4) . . ?
C184 O6 C216 112.6(3) . . ?
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 C4 1.342(7) . ?
C1 C2 1.358(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(6) . ?
C2 H2 0.9300 . ?
C3 N1 1.375(6) . ?
C3 H3 0.9300 . ?
N1 C5 1.377(6) . ?
C4 C5 1.351(6) . ?
C4 H4 0.9300 . ?
C6 C7 1.329(6) . ?
C6 N2 1.355(6) . ?
C6 C5 1.491(6) . ?
C7 C8 1.351(6) . ?
C7 H7 0.9300 . ?
C8 C10 1.390(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.363(6) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.480(6) . ?
C11 C12 1.371(6) . ?
C11 C16 1.386(6) . ?
C12 C13 1.374(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(6) . ?
C14 C17 1.488(6) . ?
C15 C16 1.385(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.372(6) . ?
C17 C22 1.426(5) . ?
C18 C19 1.408(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.418(5) . ?
C19 C23 1.424(6) . ?
C20 C26 1.418(6) . ?
C20 C21 1.436(5) . ?
C21 C22 1.367(6) . ?
C21 C27 1.508(5) . ?
C22 O1 1.382(5) . ?
C23 C24 1.369(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.369(5) . ?
C27 C28 1.429(5) . ?
C28 C29 1.410(5) . ?
C28 C33 1.422(5) . ?
C29 C30 1.419(5) . ?
C29 C36 1.421(5) . ?
C30 C31 1.366(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.444(5) . ?
C31 C37 1.487(5) . ?
C32 O2 1.368(4) . ?
C33 C34 1.353(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.404(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.357(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.388(5) . ?
C37 C38 1.391(5) . ?
C38 C39 1.374(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.399(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(5) . ?
C40 C43 1.487(5) . ?
C41 C42 1.395(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.378(5) . ?
C43 C47 1.398(5) . ?
C44 N3 1.339(5) . ?
C44 H44 0.9300 . ?
C45 N3 1.343(5) . ?
C45 C46 1.389(5) . ?
C45 C48 1.484(5) . ?
C46 C47 1.387(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C52 C49 1.379(6) . ?
C52 C48 1.379(6) . ?
C52 H52 0.9300 . ?
C49 C50 1.363(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.370(6) . ?
C50 H50 0.9300 . ?
C51 N4 1.325(5) . ?
C51 H51 0.9300 . ?
N4 C48 1.339(5) . ?
C53 C54 1.316(7) . ?
C53 O1 1.462(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.482(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.488(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.488(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.485(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.496(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.503(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.485(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.459(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.530(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.405(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.439(6) . ?
C65 O2 1.450(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.543(6) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.516(6) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.503(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.536(6) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.487(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.514(7) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.508(7) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.493(8) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.525(8) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.414(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C80 1.353(6) . ?
C77 C78 1.362(7) . ?
C77 H77 0.9300 . ?
C78 C79 1.362(6) . ?
C78 H78 0.9300 . ?
C79 N6 1.387(6) . ?
C79 H79 0.9300 . ?
C80 C81 1.353(6) . ?
C80 H80 0.9300 . ?
C81 N6 1.351(5) . ?
C81 C82 1.491(6) . ?
C82 N5 1.336(5) . ?
C82 C83 1.352(6) . ?
C83 C84 1.359(6) . ?
C83 H83 0.9300 . ?
C84 C85 1.372(6) . ?
C84 H84 0.9300 . ?
C85 C86 1.391(6) . ?
C85 C87 1.487(6) . ?
C86 N5 1.363(6) . ?
C86 H86 0.9300 . ?
C87 C92 1.388(6) . ?
C87 C88 1.397(6) . ?
C88 C89 1.365(6) . ?
C88 H88 0.9300 . ?
C89 C90 1.398(5) . ?
C89 H89 0.9300 . ?
C90 C91 1.392(6) . ?
C90 C93 1.485(6) . ?
C91 C92 1.369(6) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C93 C94 1.374(6) . ?
C93 C98 1.417(5) . ?
C94 C95 1.398(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.420(5) . ?
C95 C99 1.426(6) . ?
C96 C102 1.415(6) . ?
C96 C97 1.438(5) . ?
C97 C98 1.378(5) . ?
C97 C103 1.495(5) . ?
C98 O3 1.380(5) . ?
C99 C100 1.359(6) . ?
C99 H99 0.9300 . ?
C100 C101 1.382(6) . ?
C100 H100 0.9300 . ?
C101 C102 1.371(6) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 C108 1.380(5) . ?
C103 C104 1.415(5) . ?
C104 C109 1.427(5) . ?
C104 C105 1.430(5) . ?
C105 C106 1.407(5) . ?
C105 C112 1.410(5) . ?
C106 C107 1.379(5) . ?
C106 H106 0.9300 . ?
C107 C108 1.429(5) . ?
C107 C113 1.481(5) . ?
C108 O4 1.381(4) . ?
C109 C110 1.353(6) . ?
C109 H109 0.9300 . ?
C110 C111 1.403(6) . ?
C110 H110 0.9300 . ?
C111 C112 1.356(5) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
C113 C118 1.390(5) . ?
C113 C114 1.397(5) . ?
C114 C115 1.383(5) . ?
C114 H114 0.9300 . ?
C115 C116 1.398(5) . ?
C115 H115 0.9300 . ?
C116 C117 1.382(5) . ?
C116 C119 1.482(5) . ?
C117 C118 1.398(5) . ?
C117 H117 0.9300 . ?
C118 H118 0.9300 . ?
C119 C123 1.390(5) . ?
C119 C120 1.395(5) . ?
C120 N7 1.337(5) . ?
C120 H120 0.9300 . ?
C121 N7 1.353(5) . ?
C121 C122 1.382(6) . ?
C121 C124 1.481(5) . ?
C122 C123 1.380(5) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
C124 N8 1.337(5) . ?
C124 C128 1.375(6) . ?
C125 C126 1.364(6) . ?
C125 C128 1.395(6) . ?
C125 H125 0.9300 . ?
C126 C127 1.370(7) . ?
C126 H126 0.9300 . ?
C127 N8 1.338(5) . ?
C127 H127 0.9300 . ?
C128 H128 0.9300 . ?
C129 O3 1.442(5) . ?
C129 C130 1.475(6) . ?
C129 H12A 0.9700 . ?
C129 H12B 0.9700 . ?
C130 C131 1.514(6) . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
C131 C132 1.515(6) . ?
C131 H13C 0.9700 . ?
C131 H13D 0.9700 . ?
C132 C133 1.502(6) . ?
C132 H13E 0.9700 . ?
C132 H13F 0.9700 . ?
C133 C134 1.519(6) . ?
C133 H13G 0.9700 . ?
C133 H13H 0.9700 . ?
C134 C135 1.517(7) . ?
C134 H13I 0.9700 . ?
C134 H13J 0.9700 . ?
C135 C136 1.507(7) . ?
C135 H13K 0.9700 . ?
C135 H13L 0.9700 . ?
C136 C137 1.493(7) . ?
C136 H13M 0.9700 . ?
C136 H13N 0.9700 . ?
C137 C138 1.489(8) . ?
C137 H13O 0.9700 . ?
C137 H13P 0.9700 . ?
C138 C139 1.514(9) . ?
C138 H13Q 0.9700 . ?
C138 H13R 0.9700 . ?
C139 C140 1.321(9) . ?
C139 H13S 0.9700 . ?
C139 H13T 0.9700 . ?
C140 H14A 0.9600 . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C141 O4 1.442(4) . ?
C141 C142 1.490(5) . ?
C141 H14D 0.9700 . ?
C141 H14E 0.9700 . ?
C142 C143 1.540(6) . ?
C142 H14F 0.9700 . ?
C142 H14G 0.9700 . ?
C143 C144 1.506(6) . ?
C143 H14H 0.9700 . ?
C143 H14I 0.9700 . ?
C144 C145 1.524(6) . ?
C144 H14J 0.9700 . ?
C144 H14K 0.9700 . ?
C145 C146 1.502(6) . ?
C145 H14L 0.9700 . ?
C145 H14M 0.9700 . ?
C146 C147 1.521(6) . ?
C146 H14N 0.9700 . ?
C146 H14O 0.9700 . ?
C147 C148 1.507(7) . ?
C147 H14P 0.9700 . ?
C147 H14Q 0.9700 . ?
C148 C149 1.518(7) . ?
C148 H14R 0.9700 . ?
C148 H14S 0.9700 . ?
C149 C150 1.515(8) . ?
C149 H14T 0.9700 . ?
C149 H14U 0.9700 . ?
C150 C151 1.530(8) . ?
C150 H15A 0.9700 . ?
C150 H15B 0.9700 . ?
C151 C152 1.477(9) . ?
C151 H15C 0.9700 . ?
C151 H15D 0.9700 . ?
C152 H15E 0.9600 . ?
C152 H15F 0.9600 . ?
C152 H15G 0.9600 . ?
C153 N10 1.358(6) . ?
C153 C154 1.366(7) . ?
C153 H153 0.9300 . ?
C154 C155 1.374(6) . ?
C154 H154 0.9300 . ?
C155 C156 1.358(6) . ?
C155 H155 0.9300 . ?
C156 C157 1.352(6) . ?
C156 H156 0.9300 . ?
C157 N10 1.373(5) . ?
C157 C158 1.481(6) . ?
C158 C159 1.348(6) . ?
C158 N9 1.365(5) . ?
C159 C162 1.349(6) . ?
C159 H159 0.9300 . ?
C160 N9 1.360(6) . ?
C160 C161 1.387(6) . ?
C160 H160 0.9300 . ?
C161 C162 1.390(6) . ?
C161 C163 1.478(6) . ?
C162 H162 0.9300 . ?
C163 C168 1.383(6) . ?
C163 C164 1.396(6) . ?
C164 C165 1.383(6) . ?
C164 H164 0.9300 . ?
C165 C166 1.403(6) . ?
C165 H165 0.9300 . ?
C166 C167 1.389(6) . ?
C166 C169 1.474(6) . ?
C167 C168 1.379(6) . ?
C167 H167 0.9300 . ?
C168 H168 0.9300 . ?
C169 C170 1.371(6) . ?
C169 C174 1.421(5) . ?
C170 C171 1.409(6) . ?
C170 H170 0.9300 . ?
C171 C172 1.418(5) . ?
C171 C175 1.428(6) . ?
C172 C178 1.421(6) . ?
C172 C173 1.443(5) . ?
C173 C174 1.376(6) . ?
C173 C179 1.492(5) . ?
C174 O5 1.383(5) . ?
C175 C176 1.370(6) . ?
C175 H175 0.9300 . ?
C176 C177 1.386(6) . ?
C176 H176 0.9300 . ?
C177 C178 1.377(5) . ?
C177 H177 0.9300 . ?
C178 H178 0.9300 . ?
C179 C184 1.379(5) . ?
C179 C180 1.429(5) . ?
C180 C181 1.413(5) . ?
C180 C185 1.420(5) . ?
C181 C182 1.412(5) . ?
C181 C188 1.419(5) . ?
C182 C183 1.384(5) . ?
C182 H182 0.9300 . ?
C183 C184 1.431(5) . ?
C183 C189 1.484(5) . ?
C184 O6 1.370(4) . ?
C185 C186 1.360(6) . ?
C185 H185 0.9300 . ?
C186 C187 1.409(6) . ?
C186 H186 0.9300 . ?
C187 C188 1.359(5) . ?
C187 H187 0.9300 . ?
C188 H188 0.9300 . ?
C189 C194 1.377(5) . ?
C189 C190 1.401(5) . ?
C190 C191 1.395(5) . ?
C190 H190 0.9300 . ?
C191 C192 1.386(5) . ?
C191 H191 0.9300 . ?
C192 C193 1.403(5) . ?
C192 C195 1.478(5) . ?
C193 C194 1.380(5) . ?
C193 H193 0.9300 . ?
C194 H194 0.9300 . ?
C195 C199 1.378(5) . ?
C195 C196 1.397(5) . ?
C196 C198 1.379(5) . ?
C196 H196 0.9300 . ?
C197 N11 1.344(5) . ?
C197 C198 1.391(6) . ?
C197 C200 1.494(5) . ?
C198 H198 0.9300 . ?
C199 N11 1.340(5) . ?
C199 H199 0.9300 . ?
C200 N12 1.342(5) . ?
C200 C204 1.386(6) . ?
C201 N12 1.328(5) . ?
C201 C202 1.372(7) . ?
C201 H201 0.9300 . ?
C202 C203 1.368(7) . ?
C202 H202 0.9300 . ?
C203 C204 1.383(6) . ?
C203 H203 0.9300 . ?
C204 H204 0.9300 . ?
C205 C228 1.329(8) . ?
C205 C206 1.502(8) . ?
C205 H20A 0.9700 . ?
C205 H20B 0.9700 . ?
C206 C207 1.488(9) . ?
C206 H20C 0.9700 . ?
C206 H20D 0.9700 . ?
C207 C208 1.479(9) . ?
C207 H20E 0.9700 . ?
C207 H20F 0.9700 . ?
C208 C209 1.534(9) . ?
C208 H20G 0.9700 . ?
C208 H20H 0.9700 . ?
C209 C210 1.452(10) . ?
C209 H20I 0.9700 . ?
C209 H20J 0.9700 . ?
C210 C211 1.541(10) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C211 C212 1.453(10) . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
C212 C213 1.455(10) . ?
C212 H21E 0.9700 . ?
C212 H21F 0.9700 . ?
C213 C214 1.476(11) . ?
C213 H21G 0.9700 . ?
C213 H21H 0.9700 . ?
C214 C215 1.369(8) . ?
C214 H21I 0.9700 . ?
C214 H21J 0.9700 . ?
C215 H21K 0.9600 . ?
C215 H21L 0.9600 . ?
C215 H21M 0.9600 . ?
C216 O6 1.448(5) . ?
C216 C217 1.505(6) . ?
C216 H21N 0.9700 . ?
C216 H21O 0.9700 . ?
C217 C218 1.545(6) . ?
C217 H21P 0.9700 . ?
C217 H21Q 0.9700 . ?
C218 C219 1.530(6) . ?
C218 H21R 0.9700 . ?
C218 H21S 0.9700 . ?
C219 C220 1.520(6) . ?
C219 H21T 0.9700 . ?
C219 H21U 0.9700 . ?
C220 C221 1.503(6) . ?
C220 H22A 0.9700 . ?
C220 H22B 0.9700 . ?
C221 C222 1.517(6) . ?
C221 H22C 0.9700 . ?
C221 H22D 0.9700 . ?
C222 C223 1.501(7) . ?
C222 H22E 0.9700 . ?
C222 H22F 0.9700 . ?
C223 C224 1.509(7) . ?
C223 H22G 0.9700 . ?
C223 H22H 0.9700 . ?
C224 C225 1.526(7) . ?
C224 H22I 0.9700 . ?
C224 H22J 0.9700 . ?
C225 C226 1.523(7) . ?
C225 H22K 0.9700 . ?
C225 H22L 0.9700 . ?
C226 C227 1.515(8) . ?
C226 H22M 0.9700 . ?
C226 H22N 0.9700 . ?
C227 H22O 0.9600 . ?
C227 H22P 0.9600 . ?
C227 H22Q 0.9600 . ?
C228 O5 1.410(6) . ?
C228 H22R 0.9700 . ?
C228 H22S 0.9700 . ?
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
C4 C1 C2 C3 -1.4(8) . . . . ?
C1 C2 C3 N1 1.7(7) . . . . ?
C2 C3 N1 C5 -0.3(7) . . . . ?
C2 C1 C4 C5 -0.4(8) . . . . ?
N2 C6 C7 C8 2.5(7) . . . . ?
C5 C6 C7 C8 -175.5(4) . . . . ?
C6 C7 C8 C10 0.4(8) . . . . ?
N2 C9 C10 C8 3.2(8) . . . . ?
N2 C9 C10 C11 -176.6(5) . . . . ?
C7 C8 C10 C9 -3.2(7) . . . . ?
C7 C8 C10 C11 176.6(5) . . . . ?
C9 C10 C11 C12 -154.9(5) . . . . ?
C8 C10 C11 C12 25.3(7) . . . . ?
C9 C10 C11 C16 27.2(7) . . . . ?
C8 C10 C11 C16 -152.6(5) . . . . ?
C16 C11 C12 C13 -1.5(7) . . . . ?
C10 C11 C12 C13 -179.4(5) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C12 C13 C14 C17 178.4(4) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C17 C14 C15 C16 -178.8(4) . . . . ?
C14 C15 C16 C11 -0.3(8) . . . . ?
C12 C11 C16 C15 1.1(7) . . . . ?
C10 C11 C16 C15 179.1(5) . . . . ?
C15 C14 C17 C18 138.7(5) . . . . ?
C13 C14 C17 C18 -39.8(6) . . . . ?
C15 C14 C17 C22 -39.4(6) . . . . ?
C13 C14 C17 C22 142.0(4) . . . . ?
C22 C17 C18 C19 -0.5(6) . . . . ?
C14 C17 C18 C19 -178.7(4) . . . . ?
C17 C18 C19 C20 4.9(6) . . . . ?
C17 C18 C19 C23 -171.4(4) . . . . ?
C18 C19 C20 C26 -176.1(4) . . . . ?
C23 C19 C20 C26 0.3(6) . . . . ?
C18 C19 C20 C21 -1.9(6) . . . . ?
C23 C19 C20 C21 174.6(3) . . . . ?
C19 C20 C21 C22 -5.5(6) . . . . ?
C26 C20 C21 C22 168.6(4) . . . . ?
C19 C20 C21 C27 175.7(3) . . . . ?
C26 C20 C21 C27 -10.2(6) . . . . ?
C20 C21 C22 O1 -167.8(3) . . . . ?
C27 C21 C22 O1 11.0(5) . . . . ?
C20 C21 C22 C17 10.3(6) . . . . ?
C27 C21 C22 C17 -171.0(3) . . . . ?
C18 C17 C22 C21 -7.4(6) . . . . ?
C14 C17 C22 C21 170.9(4) . . . . ?
C18 C17 C22 O1 170.7(3) . . . . ?
C14 C17 C22 O1 -11.1(6) . . . . ?
C18 C19 C23 C24 173.6(4) . . . . ?
C20 C19 C23 C24 -2.7(6) . . . . ?
C19 C23 C24 C25 3.0(7) . . . . ?
C23 C24 C25 C26 -0.8(7) . . . . ?
C24 C25 C26 C20 -1.6(6) . . . . ?
C19 C20 C26 C25 1.8(6) . . . . ?
C21 C20 C26 C25 -172.3(4) . . . . ?
C22 C21 C27 C32 85.4(5) . . . . ?
C20 C21 C27 C32 -95.9(5) . . . . ?
C22 C21 C27 C28 -99.2(5) . . . . ?
C20 C21 C27 C28 79.6(5) . . . . ?
C32 C27 C28 C29 -2.7(6) . . . . ?
C21 C27 C28 C29 -178.2(4) . . . . ?
C32 C27 C28 C33 177.6(4) . . . . ?
C21 C27 C28 C33 2.2(6) . . . . ?
C33 C28 C29 C30 -174.9(4) . . . . ?
C27 C28 C29 C30 5.5(6) . . . . ?
C33 C28 C29 C36 0.0(6) . . . . ?
C27 C28 C29 C36 -179.6(4) . . . . ?
C28 C29 C30 C31 -2.4(6) . . . . ?
C36 C29 C30 C31 -177.2(4) . . . . ?
C29 C30 C31 C32 -3.3(6) . . . . ?
C29 C30 C31 C37 172.5(4) . . . . ?
C28 C27 C32 O2 -179.0(3) . . . . ?
C21 C27 C32 O2 -3.6(6) . . . . ?
C28 C27 C32 C31 -3.1(6) . . . . ?
C21 C27 C32 C31 172.3(4) . . . . ?
C30 C31 C32 O2 -178.1(3) . . . . ?
C37 C31 C32 O2 6.0(6) . . . . ?
C30 C31 C32 C27 6.2(6) . . . . ?
C37 C31 C32 C27 -169.7(4) . . . . ?
C29 C28 C33 C34 -0.9(6) . . . . ?
C27 C28 C33 C34 178.7(4) . . . . ?
C28 C33 C34 C35 0.4(7) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C34 C35 C36 C29 -1.9(7) . . . . ?
C28 C29 C36 C35 1.4(6) . . . . ?
C30 C29 C36 C35 176.1(4) . . . . ?
C30 C31 C37 C42 44.6(6) . . . . ?
C32 C31 C37 C42 -139.7(4) . . . . ?
C30 C31 C37 C38 -132.5(4) . . . . ?
C32 C31 C37 C38 43.2(5) . . . . ?
C42 C37 C38 C39 4.0(6) . . . . ?
C31 C37 C38 C39 -178.9(4) . . . . ?
C37 C38 C39 C40 -0.6(7) . . . . ?
C38 C39 C40 C41 -2.2(6) . . . . ?
C38 C39 C40 C43 174.3(4) . . . . ?
C39 C40 C41 C42 1.7(6) . . . . ?
C43 C40 C41 C42 -174.7(4) . . . . ?
C38 C37 C42 C41 -4.4(6) . . . . ?
C31 C37 C42 C41 178.5(4) . . . . ?
C40 C41 C42 C37 1.7(6) . . . . ?
C41 C40 C43 C44 -152.9(4) . . . . ?
C39 C40 C43 C44 30.8(6) . . . . ?
C41 C40 C43 C47 28.9(6) . . . . ?
C39 C40 C43 C47 -147.4(4) . . . . ?
C47 C43 C44 N3 0.7(6) . . . . ?
C40 C43 C44 N3 -177.6(4) . . . . ?
N3 C45 C46 C47 0.1(6) . . . . ?
C48 C45 C46 C47 -178.9(4) . . . . ?
C45 C46 C47 C43 -0.4(6) . . . . ?
C44 C43 C47 C46 0.0(6) . . . . ?
C40 C43 C47 C46 178.3(4) . . . . ?
C48 C52 C49 C50 -1.2(7) . . . . ?
C52 C49 C50 C51 1.9(8) . . . . ?
C49 C50 C51 N4 -0.6(8) . . . . ?
C50 C51 N4 C48 -1.5(7) . . . . ?
O1 C53 C54 C55 -56.8(11) . . . . ?
C53 C54 C55 C56 -88.4(9) . . . . ?
C54 C55 C56 C57 -173.4(6) . . . . ?
C55 C56 C57 C58 -179.3(6) . . . . ?
C56 C57 C58 C59 179.7(5) . . . . ?
C57 C58 C59 C60 -173.4(5) . . . . ?
C58 C59 C60 C61 177.5(5) . . . . ?
C59 C60 C61 C62 -173.3(6) . . . . ?
C60 C61 C62 C63 177.2(6) . . . . ?
C61 C62 C63 C64 -175.8(7) . . . . ?
O2 C65 C66 C67 -179.3(4) . . . . ?
C65 C66 C67 C68 178.7(4) . . . . ?
C66 C67 C68 C69 -172.0(4) . . . . ?
C67 C68 C69 C70 179.3(4) . . . . ?
C68 C69 C70 C71 177.6(4) . . . . ?
C69 C70 C71 C72 -171.9(4) . . . . ?
C70 C71 C72 C73 172.3(4) . . . . ?
C71 C72 C73 C74 -174.3(5) . . . . ?
C72 C73 C74 C75 178.1(5) . . . . ?
C73 C74 C75 C76 179.6(7) . . . . ?
C80 C77 C78 C79 -0.5(7) . . . . ?
C77 C78 C79 N6 -0.1(7) . . . . ?
C78 C77 C80 C81 -0.2(8) . . . . ?
C77 C80 C81 N6 1.5(7) . . . . ?
C77 C80 C81 C82 -177.6(4) . . . . ?
N6 C81 C82 N5 -170.2(4) . . . . ?
C80 C81 C82 N5 9.0(6) . . . . ?
N6 C81 C82 C83 7.3(6) . . . . ?
C80 C81 C82 C83 -173.5(5) . . . . ?
N5 C82 C83 C84 1.9(8) . . . . ?
C81 C82 C83 C84 -175.6(4) . . . . ?
C82 C83 C84 C85 0.5(8) . . . . ?
C83 C84 C85 C86 -2.3(7) . . . . ?
C83 C84 C85 C87 176.4(4) . . . . ?
C84 C85 C86 N5 1.9(7) . . . . ?
C87 C85 C86 N5 -176.8(4) . . . . ?
C84 C85 C87 C92 -151.2(5) . . . . ?
C86 C85 C87 C92 27.4(6) . . . . ?
C84 C85 C87 C88 29.9(7) . . . . ?
C86 C85 C87 C88 -151.5(5) . . . . ?
C92 C87 C88 C89 -1.2(7) . . . . ?
C85 C87 C88 C89 177.7(4) . . . . ?
C87 C88 C89 C90 -0.9(7) . . . . ?
C88 C89 C90 C91 3.2(6) . . . . ?
C88 C89 C90 C93 -178.3(4) . . . . ?
C89 C90 C91 C92 -3.4(6) . . . . ?
C93 C90 C91 C92 178.0(4) . . . . ?
C90 C91 C92 C87 1.4(7) . . . . ?
C88 C87 C92 C91 1.0(7) . . . . ?
C85 C87 C92 C91 -178.0(4) . . . . ?
C91 C90 C93 C94 132.5(4) . . . . ?
C89 C90 C93 C94 -46.0(6) . . . . ?
C91 C90 C93 C98 -46.2(6) . . . . ?
C89 C90 C93 C98 135.4(4) . . . . ?
C98 C93 C94 C95 0.4(6) . . . . ?
C90 C93 C94 C95 -178.3(4) . . . . ?
C93 C94 C95 C96 2.8(6) . . . . ?
C93 C94 C95 C99 -178.9(4) . . . . ?
C94 C95 C96 C102 178.8(4) . . . . ?
C99 C95 C96 C102 0.4(6) . . . . ?
C94 C95 C96 C97 -2.4(6) . . . . ?
C99 C95 C96 C97 179.1(4) . . . . ?
C102 C96 C97 C98 177.7(4) . . . . ?
C95 C96 C97 C98 -1.1(5) . . . . ?
C102 C96 C97 C103 -5.8(6) . . . . ?
C95 C96 C97 C103 175.5(3) . . . . ?
C96 C97 C98 O3 -176.6(3) . . . . ?
C103 C97 C98 O3 6.9(5) . . . . ?
C96 C97 C98 C93 4.4(6) . . . . ?
C103 C97 C98 C93 -172.1(4) . . . . ?
C94 C93 C98 C97 -4.1(6) . . . . ?
C90 C93 C98 C97 174.6(4) . . . . ?
C94 C93 C98 O3 176.9(3) . . . . ?
C90 C93 C98 O3 -4.4(6) . . . . ?
C94 C95 C99 C100 -180.0(4) . . . . ?
C96 C95 C99 C100 -1.6(6) . . . . ?
C95 C99 C100 C101 1.4(7) . . . . ?
C99 C100 C101 C102 -0.1(7) . . . . ?
C100 C101 C102 C96 -1.1(6) . . . . ?
C95 C96 C102 C101 0.9(6) . . . . ?
C97 C96 C102 C101 -177.8(4) . . . . ?
C98 C97 C103 C108 74.1(5) . . . . ?
C96 C97 C103 C108 -102.4(4) . . . . ?
C98 C97 C103 C104 -108.7(4) . . . . ?
C96 C97 C103 C104 74.8(5) . . . . ?
C108 C103 C104 C109 -178.2(4) . . . . ?
C97 C103 C104 C109 4.6(6) . . . . ?
C108 C103 C104 C105 -0.5(6) . . . . ?
C97 C103 C104 C105 -177.8(4) . . . . ?
C103 C104 C105 C106 3.7(6) . . . . ?
C109 C104 C105 C106 -178.5(4) . . . . ?
C103 C104 C105 C112 -178.1(4) . . . . ?
C109 C104 C105 C112 -0.3(6) . . . . ?
C112 C105 C106 C107 179.2(4) . . . . ?
C104 C105 C106 C107 -2.6(6) . . . . ?
C105 C106 C107 C108 -1.6(6) . . . . ?
C105 C106 C107 C113 175.0(4) . . . . ?
C104 C103 C108 O4 177.7(3) . . . . ?
C97 C103 C108 O4 -5.0(5) . . . . ?
C104 C103 C108 C107 -3.9(6) . . . . ?
C97 C103 C108 C107 173.4(4) . . . . ?
C106 C107 C108 C103 5.0(6) . . . . ?
C113 C107 C108 C103 -171.6(4) . . . . ?
C106 C107 C108 O4 -176.7(3) . . . . ?
C113 C107 C108 O4 6.7(5) . . . . ?
C103 C104 C109 C110 177.8(4) . . . . ?
C105 C104 C109 C110 0.1(6) . . . . ?
C104 C109 C110 C111 -0.2(7) . . . . ?
C109 C110 C111 C112 0.6(7) . . . . ?
C110 C111 C112 C105 -0.7(6) . . . . ?
C106 C105 C112 C111 178.8(4) . . . . ?
C104 C105 C112 C111 0.6(6) . . . . ?
C106 C107 C113 C118 46.1(6) . . . . ?
C108 C107 C113 C118 -137.3(4) . . . . ?
C106 C107 C113 C114 -133.9(4) . . . . ?
C108 C107 C113 C114 42.6(5) . . . . ?
C118 C113 C114 C115 2.0(6) . . . . ?
C107 C113 C114 C115 -178.0(4) . . . . ?
C113 C114 C115 C116 0.1(6) . . . . ?
C114 C115 C116 C117 -2.0(6) . . . . ?
C114 C115 C116 C119 177.1(4) . . . . ?
C115 C116 C117 C118 1.7(6) . . . . ?
C119 C116 C117 C118 -177.4(4) . . . . ?
C114 C113 C118 C117 -2.3(6) . . . . ?
C107 C113 C118 C117 177.7(4) . . . . ?
C116 C117 C118 C113 0.5(6) . . . . ?
C117 C116 C119 C123 29.5(6) . . . . ?
C115 C116 C119 C123 -149.5(4) . . . . ?
C117 C116 C119 C120 -150.6(4) . . . . ?
C115 C116 C119 C120 30.4(6) . . . . ?
C123 C119 C120 N7 0.1(6) . . . . ?
C116 C119 C120 N7 -179.8(4) . . . . ?
N7 C121 C122 C123 0.3(6) . . . . ?
C124 C121 C122 C123 178.9(4) . . . . ?
C121 C122 C123 C119 -1.2(6) . . . . ?
C120 C119 C123 C122 1.0(6) . . . . ?
C116 C119 C123 C122 -179.1(4) . . . . ?
N7 C121 C124 N8 177.0(4) . . . . ?
C122 C121 C124 N8 -1.7(6) . . . . ?
N7 C121 C124 C128 -3.7(6) . . . . ?
C122 C121 C124 C128 177.6(4) . . . . ?
C128 C125 C126 C127 1.4(8) . . . . ?
C125 C126 C127 N8 -0.6(8) . . . . ?
N8 C124 C128 C125 -1.2(7) . . . . ?
C121 C124 C128 C125 179.6(4) . . . . ?
C126 C125 C128 C124 -0.5(7) . . . . ?
O3 C129 C130 C131 65.9(5) . . . . ?
C129 C130 C131 C132 -171.7(4) . . . . ?
C130 C131 C132 C133 -174.8(4) . . . . ?
C131 C132 C133 C134 -177.9(4) . . . . ?
C132 C133 C134 C135 176.9(4) . . . . ?
C133 C134 C135 C136 -172.1(5) . . . . ?
C134 C135 C136 C137 -179.1(5) . . . . ?
C135 C136 C137 C138 -174.5(5) . . . . ?
C136 C137 C138 C139 -173.2(6) . . . . ?
C137 C138 C139 C140 -60.5(11) . . . . ?
O4 C141 C142 C143 -179.0(3) . . . . ?
C141 C142 C143 C144 76.7(5) . . . . ?
C142 C143 C144 C145 -176.6(4) . . . . ?
C143 C144 C145 C146 -173.8(4) . . . . ?
C144 C145 C146 C147 179.2(4) . . . . ?
C145 C146 C147 C148 -171.5(4) . . . . ?
C146 C147 C148 C149 171.9(4) . . . . ?
C147 C148 C149 C150 -171.9(5) . . . . ?
C148 C149 C150 C151 172.7(5) . . . . ?
C149 C150 C151 C152 -179.8(6) . . . . ?
N10 C153 C154 C155 0.9(8) . . . . ?
C153 C154 C155 C156 -0.3(7) . . . . ?
C154 C155 C156 C157 0.3(6) . . . . ?
C155 C156 C157 N10 -0.9(7) . . . . ?
C155 C156 C157 C158 178.4(4) . . . . ?
C156 C157 C158 C159 -168.5(4) . . . . ?
N10 C157 C158 C159 10.8(6) . . . . ?
C156 C157 C158 N9 10.0(6) . . . . ?
N10 C157 C158 N9 -170.7(4) . . . . ?
N9 C158 C159 C162 -2.3(7) . . . . ?
C157 C158 C159 C162 176.1(4) . . . . ?
N9 C160 C161 C162 -3.5(7) . . . . ?
N9 C160 C161 C163 176.3(4) . . . . ?
C158 C159 C162 C161 -0.3(8) . . . . ?
C160 C161 C162 C159 3.0(7) . . . . ?
C163 C161 C162 C159 -176.7(4) . . . . ?
C160 C161 C163 C168 -148.9(5) . . . . ?
C162 C161 C163 C168 30.8(7) . . . . ?
C160 C161 C163 C164 32.3(7) . . . . ?
C162 C161 C163 C164 -148.0(5) . . . . ?
C168 C163 C164 C165 -1.2(7) . . . . ?
C161 C163 C164 C165 177.7(4) . . . . ?
C163 C164 C165 C166 -1.1(7) . . . . ?
C164 C165 C166 C167 2.4(7) . . . . ?
C164 C165 C166 C169 -177.6(4) . . . . ?
C165 C166 C167 C168 -1.4(7) . . . . ?
C169 C166 C167 C168 178.6(4) . . . . ?
C166 C167 C168 C163 -0.9(8) . . . . ?
C164 C163 C168 C167 2.2(7) . . . . ?
C161 C163 C168 C167 -176.7(4) . . . . ?
C167 C166 C169 C170 134.0(5) . . . . ?
C165 C166 C169 C170 -46.0(6) . . . . ?
C167 C166 C169 C174 -44.0(6) . . . . ?
C165 C166 C169 C174 136.0(4) . . . . ?
C174 C169 C170 C171 -0.6(6) . . . . ?
C166 C169 C170 C171 -178.6(4) . . . . ?
C169 C170 C171 C172 3.2(6) . . . . ?
C169 C170 C171 C175 -176.1(4) . . . . ?
C170 C171 C172 C178 -179.1(3) . . . . ?
C175 C171 C172 C178 0.3(5) . . . . ?
C170 C171 C172 C173 -1.4(5) . . . . ?
C175 C171 C172 C173 178.1(3) . . . . ?
C171 C172 C173 C174 -3.1(5) . . . . ?
C178 C172 C173 C174 174.6(3) . . . . ?
C171 C172 C173 C179 173.6(3) . . . . ?
C178 C172 C173 C179 -8.7(5) . . . . ?
C172 C173 C174 O5 -174.7(3) . . . . ?
C179 C173 C174 O5 8.6(5) . . . . ?
C172 C173 C174 C169 6.1(6) . . . . ?
C179 C173 C174 C169 -170.6(3) . . . . ?
C170 C169 C174 C173 -4.2(6) . . . . ?
C166 C169 C174 C173 173.9(4) . . . . ?
C170 C169 C174 O5 176.5(3) . . . . ?
C166 C169 C174 O5 -5.4(5) . . . . ?
C170 C171 C175 C176 177.1(4) . . . . ?
C172 C171 C175 C176 -2.3(6) . . . . ?
C171 C175 C176 C177 2.8(6) . . . . ?
C175 C176 C177 C178 -1.2(6) . . . . ?
C176 C177 C178 C172 -0.8(6) . . . . ?
C171 C172 C178 C177 1.3(5) . . . . ?
C173 C172 C178 C177 -176.4(3) . . . . ?
C174 C173 C179 C184 73.8(5) . . . . ?
C172 C173 C179 C184 -102.8(4) . . . . ?
C174 C173 C179 C180 -108.3(4) . . . . ?
C172 C173 C179 C180 75.1(5) . . . . ?
C184 C179 C180 C181 -0.8(6) . . . . ?
C173 C179 C180 C181 -178.7(4) . . . . ?
C184 C179 C180 C185 -178.2(4) . . . . ?
C173 C179 C180 C185 3.9(6) . . . . ?
C185 C180 C181 C182 -176.6(4) . . . . ?
C179 C180 C181 C182 6.0(6) . . . . ?
C185 C180 C181 C188 -0.7(6) . . . . ?
C179 C180 C181 C188 -178.2(4) . . . . ?
C180 C181 C182 C183 -4.7(6) . . . . ?
C188 C181 C182 C183 179.6(4) . . . . ?
C181 C182 C183 C184 -1.8(6) . . . . ?
C181 C182 C183 C189 173.9(4) . . . . ?
C180 C179 C184 O6 175.1(3) . . . . ?
C173 C179 C184 O6 -6.9(5) . . . . ?
C180 C179 C184 C183 -5.8(6) . . . . ?
C173 C179 C184 C183 172.2(3) . . . . ?
C182 C183 C184 O6 -173.8(3) . . . . ?
C189 C183 C184 O6 10.4(5) . . . . ?
C182 C183 C184 C179 7.1(6) . . . . ?
C189 C183 C184 C179 -168.7(4) . . . . ?
C181 C180 C185 C186 -0.2(6) . . . . ?
C179 C180 C185 C186 177.2(4) . . . . ?
C180 C185 C186 C187 0.4(7) . . . . ?
C185 C186 C187 C188 0.5(7) . . . . ?
C186 C187 C188 C181 -1.5(6) . . . . ?
C182 C181 C188 C187 177.3(4) . . . . ?
C180 C181 C188 C187 1.6(6) . . . . ?
C182 C183 C189 C194 -135.7(4) . . . . ?
C184 C183 C189 C194 39.9(6) . . . . ?
C182 C183 C189 C190 43.7(6) . . . . ?
C184 C183 C189 C190 -140.7(4) . . . . ?
C194 C189 C190 C191 -1.8(6) . . . . ?
C183 C189 C190 C191 178.7(4) . . . . ?
C189 C190 C191 C192 0.1(6) . . . . ?
C190 C191 C192 C193 2.1(6) . . . . ?
C190 C191 C192 C195 -178.8(4) . . . . ?
C191 C192 C193 C194 -2.7(6) . . . . ?
C195 C192 C193 C194 178.2(4) . . . . ?
C190 C189 C194 C193 1.3(6) . . . . ?
C183 C189 C194 C193 -179.2(4) . . . . ?
C192 C193 C194 C189 1.0(7) . . . . ?
C191 C192 C195 C199 -149.3(4) . . . . ?
C193 C192 C195 C199 29.8(6) . . . . ?
C191 C192 C195 C196 31.5(6) . . . . ?
C193 C192 C195 C196 -149.4(4) . . . . ?
C199 C195 C196 C198 1.6(6) . . . . ?
C192 C195 C196 C198 -179.2(4) . . . . ?
C195 C196 C198 C197 -1.2(6) . . . . ?
N11 C197 C198 C196 -0.2(6) . . . . ?
C200 C197 C198 C196 179.9(4) . . . . ?
C196 C195 C199 N11 -0.8(6) . . . . ?
C192 C195 C199 N11 180.0(4) . . . . ?
N11 C197 C200 N12 173.6(4) . . . . ?
C198 C197 C200 N12 -6.4(6) . . . . ?
N11 C197 C200 C204 -6.5(6) . . . . ?
C198 C197 C200 C204 173.5(4) . . . . ?
N12 C201 C202 C203 -0.4(8) . . . . ?
C201 C202 C203 C204 1.0(8) . . . . ?
C202 C203 C204 C200 -0.7(7) . . . . ?
N12 C200 C204 C203 -0.2(7) . . . . ?
C197 C200 C204 C203 179.9(4) . . . . ?
C228 C205 C206 C207 -160.0(8) . . . . ?
C205 C206 C207 C208 -173.7(6) . . . . ?
C206 C207 C208 C209 -178.1(6) . . . . ?
C207 C208 C209 C210 176.1(6) . . . . ?
C208 C209 C210 C211 -172.3(6) . . . . ?
C209 C210 C211 C212 178.5(7) . . . . ?
C210 C211 C212 C213 -175.2(7) . . . . ?
C211 C212 C213 C214 179.5(7) . . . . ?
C212 C213 C214 C215 -167.0(10) . . . . ?
O6 C216 C217 C218 -178.2(3) . . . . ?
C216 C217 C218 C219 78.8(5) . . . . ?
C217 C218 C219 C220 -178.2(4) . . . . ?
C218 C219 C220 C221 -174.7(4) . . . . ?
C219 C220 C221 C222 177.7(4) . . . . ?
C220 C221 C222 C223 -168.7(4) . . . . ?
C221 C222 C223 C224 172.1(4) . . . . ?
C222 C223 C224 C225 -172.9(5) . . . . ?
C223 C224 C225 C226 174.0(5) . . . . ?
C224 C225 C226 C227 179.2(6) . . . . ?
C206 C205 C228 O5 51.0(11) . . . . ?
C1 C4 C5 N1 1.9(7) . . . . ?
C1 C4 C5 C6 -177.4(4) . . . . ?
C3 N1 C5 C4 -1.5(7) . . . . ?
C3 N1 C5 C6 177.8(4) . . . . ?
C7 C6 C5 C4 -177.6(5) . . . . ?
N2 C6 C5 C4 4.4(7) . . . . ?
C7 C6 C5 N1 3.0(6) . . . . ?
N2 C6 C5 N1 -175.0(4) . . . . ?
C7 C6 N2 C9 -2.4(8) . . . . ?
C5 C6 N2 C9 175.6(4) . . . . ?
C10 C9 N2 C6 -0.6(8) . . . . ?
C43 C44 N3 C45 -1.0(6) . . . . ?
C46 C45 N3 C44 0.5(6) . . . . ?
C48 C45 N3 C44 179.6(3) . . . . ?
C51 N4 C48 C52 2.3(6) . . . . ?
C51 N4 C48 C45 -178.4(4) . . . . ?
C49 C52 C48 N4 -1.0(7) . . . . ?
C49 C52 C48 C45 179.8(4) . . . . ?
N3 C45 C48 N4 -178.6(4) . . . . ?
C46 C45 C48 N4 0.5(6) . . . . ?
N3 C45 C48 C52 0.7(6) . . . . ?
C46 C45 C48 C52 179.8(4) . . . . ?
C83 C82 N5 C86 -2.2(7) . . . . ?
C81 C82 N5 C86 175.2(4) . . . . ?
C85 C86 N5 C82 0.3(7) . . . . ?
C80 C81 N6 C79 -2.1(6) . . . . ?
C82 C81 N6 C79 177.1(4) . . . . ?
C78 C79 N6 C81 1.4(6) . . . . ?
C119 C120 N7 C121 -0.9(6) . . . . ?
C122 C121 N7 C120 0.7(6) . . . . ?
C124 C121 N7 C120 -177.9(3) . . . . ?
C128 C124 N8 C127 2.0(6) . . . . ?
C121 C124 N8 C127 -178.7(4) . . . . ?
C126 C127 N8 C124 -1.1(7) . . . . ?
C161 C160 N9 C158 1.0(8) . . . . ?
C159 C158 N9 C160 1.9(7) . . . . ?
C157 C158 N9 C160 -176.6(4) . . . . ?
C154 C153 N10 C157 -1.5(7) . . . . ?
C156 C157 N10 C153 1.5(7) . . . . ?
C158 C157 N10 C153 -177.9(4) . . . . ?
C195 C199 N11 C197 -0.4(6) . . . . ?
C198 C197 N11 C199 0.9(6) . . . . ?
C200 C197 N11 C199 -179.1(4) . . . . ?
C202 C201 N12 C200 -0.5(7) . . . . ?
C204 C200 N12 C201 0.8(6) . . . . ?
C197 C200 N12 C201 -179.3(4) . . . . ?
C21 C22 O1 C53 98.4(5) . . . . ?
C17 C22 O1 C53 -79.7(5) . . . . ?
C54 C53 O1 C22 -177.2(6) . . . . ?
C27 C32 O2 C65 -125.2(4) . . . . ?
C31 C32 O2 C65 59.0(5) . . . . ?
C66 C65 O2 C32 99.3(5) . . . . ?
C97 C98 O3 C129 71.9(5) . . . . ?
C93 C98 O3 C129 -109.0(4) . . . . ?
C130 C129 O3 C98 111.0(4) . . . . ?
C103 C108 O4 C141 -111.9(4) . . . . ?
C107 C108 O4 C141 69.7(4) . . . . ?
C142 C141 O4 C108 -172.6(3) . . . . ?
C173 C174 O5 C228 74.0(5) . . . . ?
C169 C174 O5 C228 -106.7(5) . . . . ?
C205 C228 O5 C174 123.1(7) . . . . ?
C179 C184 O6 C216 -112.4(4) . . . . ?
C183 C184 O6 C216 68.5(4) . . . . ?
C217 C216 O6 C184 -171.8(3) . . . . ?
