# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2_m_sq
_database_code_depnum_ccdc_archive 'CCDC 921847'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_c2_m_sq             
;
PROBLEM: The value of sine(theta_max)/wavelength 
is less than 0.550
Calculated sin(theta_max)/wavelength =    0.5275
RESPONSE: Data were collected from a weakly 
diffracting crystal.
Although repeated recrystallization and data 
collection were attempted, but this structure 
represents the best of the all.
;
_vrf_PLAT029_c2_m_sq             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low 
.......      0.911
RESPONSE: Data were collected from a weakly 
diffracting crystal.
Although repeated recrystallization and data 
collection were attempted, but this structure 
represents the best of the all.
;
_vrf_PLAT413_c2_m_sq             
;
PROBLEM: Short Inter XH3..XHn H25..H69A . 1.66 Ang.
1/2-x,1/2-y,-z = 7_555
RESPONSE: This is attributed to diordered 
the cation molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C210 H270 B6 N6 O24'
_chemical_formula_weight         3327.16

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

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'

_cell_length_a                   42.922(9)
_cell_length_b                   30.652(6)
_cell_length_c                   19.133(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.97(3)
_cell_angle_gamma                90
_cell_volume                     25078(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.881
_exptl_crystal_F_000             7176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_process_details   HKL2000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.750
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'SPring-8 BL38B1 beamline'
_diffrn_measurement_device_type  'ADSC QUANTUM 315'
_diffrn_measurement_method       'PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27674
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.444
_diffrn_reflns_theta_max         23.306
_diffrn_reflns_theta_full        23.306
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.911
_reflns_number_total             14383
_reflns_number_gt                9146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Beamline Scheduling Software at BL38B1'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14383
_refine_ls_number_parameters     1261
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_ref         0.3545
_refine_ls_wR_factor_gt          0.3231
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_restrained_S_all      1.338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.045



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nctba_sq
_database_code_depnum_ccdc_archive 'CCDC 974296'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_nctba_sq            
;
PROBLEM: The value of sine(theta_max)/wavelength 
is less than 0.550
Calculated sin(theta_max)/wavelength =    0.5263
RESPONSE: Data were collected from a weakly 
diffracting crystal.
Although repeated recrystallization and data 
collection were attempted, but this structure 
represents the best of the all.
;
_vrf_PLAT029_nctba_sq            
;
PROBLEM: _diffrn_measured_fraction_theta_full Low 
.......      0.927
RESPONSE: Data were collected from a weakly 
diffracting crystal.
Although repeated recrystallization and data 
collection were attempted, but this structure 
represents the best of the all.
;
_vrf_PLAT410_nctba_sq            
;
PROBLEM: Short Intra H...H Contact 
H36P..H37A . 1.73 Ang. x,y,z = 1_555
H41T..H42G . 1.52 Ang. x,y,z = 1_555
RESPONSE: This is attributed to the diordered 
cation molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C223.49 H272.13 B6 N6.66 O25.16'
_chemical_formula_weight         3519.13

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   27.909(6)
_cell_length_b                   32.780(7)
_cell_length_c                   34.958(7)
_cell_angle_alpha                105.11(3)
_cell_angle_beta                 107.86(3)
_cell_angle_gamma                110.03(3)
_cell_volume                     26097(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    59104
_cell_measurement_theta_min      23.249
_cell_measurement_theta_max      26.744

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.896
_exptl_crystal_F_000             7564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.750
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL38B1 beamline'
_diffrn_measurement_device_type  'ADSC QUANTUM 315'
_diffrn_measurement_method       'PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59104
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.911
_diffrn_reflns_theta_max         23.249
_diffrn_reflns_theta_full        23.249
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.927
_reflns_number_total             59104
_reflns_number_gt                43636
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'HKL 2000'
_computing_cell_refinement       'HKL 2000'
_computing_data_reduction        'HKL 2000'
_computing_structure_solution    SHELXS-2013
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         59104
_refine_ls_number_parameters     4670
_refine_ls_number_restraints     1361
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.1400
_refine_ls_wR_factor_ref         0.4269
_refine_ls_wR_factor_gt          0.4052
_refine_ls_goodness_of_fit_ref   1.856
_refine_ls_restrained_S_all      1.873
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.33619(19) 1.03327(14) 0.33545(13) 0.1005(10) Uani 1 1 d . . . . .
C2 C 0.36914(19) 1.06965(15) 0.32730(14) 0.1051(11) Uani 1 1 d . . . . .
C3 C 0.34409(19) 1.08256(15) 0.29526(14) 0.1084(11) Uani 1 1 d . . . . .
H3 H 0.366314 1.106805 0.289847 0.130 Uiso 1 1 calc R U . . .
C4 C 0.28477(19) 1.05901(14) 0.27068(12) 0.1018(11) Uani 1 1 d . . . . .
C5 C 0.25796(19) 1.07270(15) 0.23726(14) 0.1077(11) Uani 1 1 d . . . . .
C6 C 0.2898(2) 1.10881(16) 0.22722(15) 0.1187(13) Uani 1 1 d . . . . .
H6 H 0.329185 1.124008 0.241980 0.142 Uiso 1 1 calc R U . . .
C7 C 0.2635(2) 1.12141(17) 0.19634(17) 0.1235(14) Uani 1 1 d . . . . .
C8 C 0.2047(3) 1.10017(19) 0.17381(17) 0.1287(15) Uani 1 1 d . . . . .
C9 C 0.1719(2) 1.06482(17) 0.18210(15) 0.1245(14) Uani 1 1 d . . . . .
H9 H 0.132638 1.050394 0.166858 0.149 Uiso 1 1 calc R U . . .
C10 C 0.1978(2) 1.05016(15) 0.21390(13) 0.1087(12) Uani 1 1 d . . . . .
C11 C 0.1632(2) 1.01208(15) 0.22249(14) 0.1091(12) Uani 1 1 d . . . . .
C12 C 0.1041(2) 0.98891(17) 0.19979(15) 0.1240(14) Uani 1 1 d . . . . .
H12 H 0.086223 0.998208 0.179040 0.149 Uiso 1 1 calc R U . . .
C13 C 0.0723(2) 0.95312(17) 0.20755(15) 0.1219(14) Uani 1 1 d . . . . .
C14 C 0.0985(2) 0.93781(15) 0.23766(14) 0.1145(13) Uani 1 1 d . . . . .
C15 C 0.1562(2) 0.95923(14) 0.26071(13) 0.1096(12) Uani 1 1 d . . . . .
H15 H 0.173207 0.948791 0.280733 0.132 Uiso 1 1 calc R U . . .
C16 C 0.18975(19) 0.99759(14) 0.25374(13) 0.1051(11) Uani 1 1 d . . . . .
C17 C 0.25191(18) 1.02198(13) 0.27882(12) 0.1008(11) Uani 1 1 d . . . . .
C18 C 0.27931(19) 1.00935(14) 0.31172(13) 0.1038(11) Uani 1 1 d . . . . .
H18 H 0.258063 0.984477 0.316999 0.125 Uiso 1 1 calc R U . . .
C19 C 0.2558(2) 1.19163(17) 0.06241(15) 0.1162(13) Uani 1 1 d . . . . .
C20 C 0.2488(2) 1.18500(17) 0.09755(17) 0.1195(14) Uani 1 1 d . . . . .
C21 C 0.2495(2) 1.2201(2) 0.13216(18) 0.1328(15) Uani 1 1 d . . . . .
C22 C 0.2565(3) 1.2618(2) 0.13088(19) 0.1393(16) Uani 1 1 d . . . . .
H22 H 0.257283 1.284622 0.153726 0.167 Uiso 1 1 calc R U . . .
C23 C 0.2627(2) 1.27196(19) 0.09542(18) 0.1276(14) Uani 1 1 d . . . . .
C24 C 0.2698(3) 1.3152(2) 0.0929(2) 0.154(2) Uani 1 1 d . . . . .
H24 H 0.271099 1.338548 0.115675 0.185 Uiso 1 1 calc R U . . .
C25 C 0.2747(3) 1.3243(2) 0.0589(3) 0.171(2) Uani 1 1 d . . . . .
H25 H 0.280697 1.354089 0.059023 0.205 Uiso 1 1 calc R U . . .
C26 C 0.2711(3) 1.2910(2) 0.0242(2) 0.154(2) Uani 1 1 d . . . . .
H26 H 0.272813 1.297502 0.000103 0.185 Uiso 1 1 calc R U . . .
C27 C 0.2649(2) 1.24712(18) 0.02440(18) 0.1374(16) Uani 1 1 d . . . . .
H27 H 0.263049 1.224489 0.000755 0.165 Uiso 1 1 calc R U . . .
C28 C 0.2613(2) 1.23688(17) 0.06076(16) 0.1185(13) Uani 1 1 d . . . . .
C29 C 0.26021(19) 1.15590(16) 0.02942(14) 0.1093(12) Uani 1 1 d . . . . .
C30 C 0.3044(2) 1.16877(19) 0.01877(18) 0.1311(15) Uani 1 1 d . . . . .
H30 H 0.331992 1.200359 0.032039 0.157 Uiso 1 1 calc R U . . .
C31 C 0.3085(2) 1.1350(2) -0.0118(2) 0.1391(17) Uani 1 1 d . . . . .
H31 H 0.339069 1.145023 -0.018617 0.167 Uiso 1 1 calc R U . . .
C32 C 0.26941(19) 1.08707(15) -0.03288(15) 0.1106(12) Uani 1 1 d . . . . .
C33 C 0.2251(2) 1.07592(19) -0.02080(19) 0.1327(15) Uani 1 1 d . . . . .
H33 H 0.197169 1.044465 -0.033742 0.159 Uiso 1 1 calc R U . . .
C34 C 0.2206(2) 1.1086(2) 0.00887(19) 0.1337(15) Uani 1 1 d . . . . .
H34 H 0.189885 1.098864 0.015578 0.160 Uiso 1 1 calc R U . . .
C35 C 0.27326(19) 1.05221(17) -0.06637(17) 0.1170(13) Uani 1 1 d . . . . .
C36 C 0.2296(2) 1.00757(18) -0.09357(16) 0.1202(13) Uani 1 1 d . . . . .
H36 H 0.195874 0.998629 -0.090760 0.144 Uiso 1 1 calc R U . . .
C37 C 0.2340(2) 0.97530(19) -0.12512(17) 0.1265(14) Uani 1 1 d . . . . .
H37 H 0.202986 0.945436 -0.142671 0.152 Uiso 1 1 calc R U . . .
C38 C 0.2822(2) 0.98533(16) -0.13177(17) 0.1198(13) Uani 1 1 d . . . . .
C39 C 0.3267(3) 1.0309(2) -0.1030(3) 0.188(3) Uani 1 1 d . . . . .
H39 H 0.360926 1.039770 -0.105136 0.225 Uiso 1 1 calc R U . . .
C40 C 0.3225(3) 1.0626(2) -0.0724(3) 0.181(3) Uani 1 1 d . . . . .
H40 H 0.353515 1.092509 -0.054767 0.217 Uiso 1 1 calc R U . . .
C41 C 0.2870(2) 0.95088(17) -0.16524(18) 0.1217(14) Uani 1 1 d . . . . .
C42 C 0.2789(2) 0.90819(17) -0.16466(15) 0.1173(13) Uani 1 1 d . . . . .
C43 C 0.2849(2) 0.87430(19) -0.19466(18) 0.1342(16) Uani 1 1 d . . . . .
C44 C 0.2964(3) 0.8818(2) -0.2276(2) 0.159(2) Uani 1 1 d . . . . .
H44 H 0.299507 0.859058 -0.247677 0.191 Uiso 1 1 calc R U . . .
C45 C 0.3037(3) 0.9263(3) -0.2304(2) 0.155(2) Uani 1 1 d . . . . .
C46 C 0.3119(3) 0.9339(3) -0.2672(3) 0.191(3) Uani 1 1 d . . . . .
H46 H 0.312853 0.910538 -0.288305 0.229 Uiso 1 1 calc R U . . .
C47 C 0.3182(5) 0.9752(5) -0.2708(4) 0.227(4) Uani 1 1 d . . . . .
H47 H 0.323697 0.980213 -0.294399 0.272 Uiso 1 1 calc R U . . .
C48 C 0.3165(4) 1.0113(4) -0.2388(4) 0.212(4) Uani 1 1 d . . . . .
H48 H 0.323494 1.040652 -0.240148 0.255 Uiso 1 1 calc R U . . .
C49 C 0.3046(3) 1.0022(3) -0.2070(3) 0.175(3) Uani 1 1 d . . . . .
H49 H 0.299652 1.024457 -0.187984 0.210 Uiso 1 1 calc R U . . .
C50 C 0.2990(2) 0.9598(2) -0.2005(2) 0.1402(17) Uani 1 1 d . . . . .
C51 C 0.2851(2) 0.80824(16) -0.09920(17) 0.1176(13) Uani 1 1 d . . . . .
C52 C 0.2262(2) 0.78519(15) -0.12601(14) 0.1115(12) Uani 1 1 d . . . . .
C53 C 0.1929(2) 0.74701(15) -0.12222(14) 0.1094(12) Uani 1 1 d . . . . .
H53 H 0.154086 0.731474 -0.140067 0.131 Uiso 1 1 calc R U . . .
C54 C 0.21601(16) 0.73012(13) -0.09156(12) 0.0942(10) Uani 1 1 d . . . . .
C55 C 0.17924(17) 0.68963(13) -0.08633(12) 0.0943(10) Uani 1 1 d . . . . .
C56 C 0.12080(17) 0.66618(15) -0.11203(13) 0.1052(11) Uani 1 1 d . . . . .
H56 H 0.104700 0.675739 -0.133278 0.126 Uiso 1 1 calc R U . . .
C57 C 0.08714(18) 0.62930(16) -0.10617(14) 0.1074(11) Uani 1 1 d . . . . .
C58 C 0.11024(18) 0.61485(15) -0.07393(14) 0.1073(11) Uani 1 1 d . . . . .
C59 C 0.16784(16) 0.63688(14) -0.04805(13) 0.1019(10) Uani 1 1 d . . . . .
H59 H 0.182950 0.626837 -0.026878 0.122 Uiso 1 1 calc R U . . .
C60 C 0.20396(15) 0.67489(13) -0.05381(12) 0.0930(10) Uani 1 1 d . . . . .
C61 C 0.26509(16) 0.69860(13) -0.02739(12) 0.0937(10) Uani 1 1 d . . . . .
C62 C 0.28963(16) 0.68359(13) 0.00431(13) 0.0983(10) Uani 1 1 d . . . . .
H62 H 0.266760 0.659680 0.009687 0.118 Uiso 1 1 calc R U . . .
C63 C 0.34685(18) 0.70432(14) 0.02690(14) 0.1018(11) Uani 1 1 d . . . . .
C64 C 0.38182(17) 0.73977(14) 0.01841(15) 0.1042(11) Uani 1 1 d . . . . .
C65 C 0.35987(18) 0.75530(14) -0.01114(14) 0.1031(11) Uani 1 1 d . . . . .
H65 H 0.383645 0.778666 -0.016500 0.124 Uiso 1 1 calc R U . . .
C66 C 0.29986(16) 0.73573(13) -0.03427(13) 0.0961(10) Uani 1 1 d . . . . .
C67 C 0.27515(18) 0.75341(13) -0.06492(13) 0.0984(10) Uani 1 1 d . . . . .
C68 C 0.30991(19) 0.79444(14) -0.06899(15) 0.1082(11) Uani 1 1 d . . . . .
H68 H 0.348762 0.811142 -0.051141 0.130 Uiso 1 1 calc R U . . .
C69 C 0.53586(16) 0.77003(14) 0.18748(15) 0.1006(11) Uani 1 1 d . . . . .
C70 C 0.50468(16) 0.75059(13) 0.14240(15) 0.1004(11) Uani 1 1 d . . . . .
C71 C 0.50769(17) 0.71389(15) 0.11314(17) 0.1106(12) Uani 1 1 d . . . . .
C72 C 0.54179(18) 0.69475(16) 0.12857(19) 0.1212(14) Uani 1 1 d . . . . .
H72 H 0.543813 0.670459 0.109311 0.145 Uiso 1 1 calc R U . . .
C73 C 0.57426(16) 0.71296(16) 0.17499(18) 0.1118(12) Uani 1 1 d . . . . .
C74 C 0.6097(2) 0.69335(19) 0.1930(2) 0.1318(15) Uani 1 1 d . . . . .
H74 H 0.610720 0.667896 0.174446 0.158 Uiso 1 1 calc R U . . .
C75 C 0.6411(2) 0.7115(3) 0.2364(3) 0.149(2) Uani 1 1 d . . . . .
H75 H 0.663710 0.698217 0.247460 0.179 Uiso 1 1 calc R U . . .
C76 C 0.6412(2) 0.7497(3) 0.2656(2) 0.1514(18) Uani 1 1 d . . . . .
H76 H 0.663778 0.762155 0.295700 0.182 Uiso 1 1 calc R U . . .
C77 C 0.6067(2) 0.76845(18) 0.2485(2) 0.1263(14) Uani 1 1 d . . . . .
H77 H 0.606815 0.794136 0.267813 0.152 Uiso 1 1 calc R U . . .
C78 C 0.57245(16) 0.75101(15) 0.20455(16) 0.1038(11) Uani 1 1 d . . . . .
C79 C 0.53289(15) 0.80899(14) 0.21689(14) 0.1029(11) Uani 1 1 d . . . . .
C80 C 0.55059(19) 0.85334(15) 0.21487(15) 0.1141(12) Uani 1 1 d . . . . .
H80 H 0.562132 0.857635 0.193311 0.137 Uiso 1 1 calc R U . . .
C81 C 0.5511(2) 0.89070(15) 0.24439(16) 0.1174(13) Uani 1 1 d . . . . .
H81 H 0.564655 0.920193 0.243014 0.141 Uiso 1 1 calc R U . . .
C82 C 0.53253(15) 0.88630(14) 0.27586(13) 0.0985(10) Uani 1 1 d . . . . .
C83 C 0.5136(2) 0.84250(16) 0.27697(17) 0.1249(14) Uani 1 1 d . . . . .
H83 H 0.500790 0.838280 0.297952 0.150 Uiso 1 1 calc R U . . .
C84 C 0.5129(2) 0.80473(17) 0.24833(18) 0.1278(15) Uani 1 1 d . . . . .
H84 H 0.498689 0.775347 0.249826 0.153 Uiso 1 1 calc R U . . .
C85 C 0.53732(16) 0.92772(13) 0.30938(13) 0.0971(10) Uani 1 1 d . . . . .
C86 C 0.5134(3) 0.92253(18) 0.3373(2) 0.160(2) Uani 1 1 d . . . . .
H86 H 0.491758 0.891969 0.333982 0.192 Uiso 1 1 calc R U . . .
C87 C 0.5199(3) 0.9606(2) 0.3702(2) 0.163(2) Uani 1 1 d . . . . .
H87 H 0.503343 0.954880 0.388862 0.196 Uiso 1 1 calc R U . . .
C88 C 0.54987(16) 1.00679(14) 0.37647(12) 0.0973(10) Uani 1 1 d . . . . .
C89 C 0.5735(3) 1.01143(18) 0.34803(18) 0.150(2) Uani 1 1 d . . . . .
H89 H 0.594664 1.041830 0.350716 0.179 Uiso 1 1 calc R U . . .
C90 C 0.5674(3) 0.97298(18) 0.3155(2) 0.153(2) Uani 1 1 d . . . . .
H90 H 0.584570 0.978385 0.297133 0.184 Uiso 1 1 calc R U . . .
C91 C 0.55528(18) 1.04596(14) 0.41200(12) 0.1002(10) Uani 1 1 d . . . . .
C92 C 0.51110(18) 1.05581(14) 0.40817(13) 0.0990(10) Uani 1 1 d . . . . .
C93 C 0.5119(2) 1.09019(14) 0.44261(14) 0.1039(11) Uani 1 1 d . . . . .
C94 C 0.5589(2) 1.11595(15) 0.48216(13) 0.1123(13) Uani 1 1 d . . . . .
H94 H 0.558937 1.137760 0.505321 0.135 Uiso 1 1 calc R U . . .
C95 C 0.60708(19) 1.10929(15) 0.48757(13) 0.1041(11) Uani 1 1 d . . . . .
C96 C 0.6588(3) 1.13606(16) 0.52795(15) 0.1289(16) Uani 1 1 d . . . . .
H96 H 0.659501 1.157169 0.552060 0.155 Uiso 1 1 calc R U . . .
C97 C 0.7052(3) 1.1315(2) 0.5318(2) 0.1351(17) Uani 1 1 d . . . . .
H97 H 0.738244 1.150405 0.557908 0.162 Uiso 1 1 calc R U . . .
C98 C 0.7052(2) 1.0992(2) 0.4975(2) 0.1351(17) Uani 1 1 d . . . . .
H98 H 0.738294 1.096815 0.500566 0.162 Uiso 1 1 calc R U . . .
C99 C 0.65659(19) 1.07036(16) 0.45881(16) 0.1174(13) Uani 1 1 d . . . . .
H99 H 0.656548 1.047681 0.436315 0.141 Uiso 1 1 calc R U . . .
C100 C 0.60643(17) 1.07520(14) 0.45315(13) 0.0999(11) Uani 1 1 d . . . . .
C101 C -0.11989(18) 0.77444(16) 0.14926(14) 0.1116(12) Uani 1 1 d . . . . .
C102 C -0.0771(2) 0.82006(17) 0.17592(14) 0.1143(13) Uani 1 1 d . . . . .
C103 C -0.0806(2) 0.85080(19) 0.21031(15) 0.1203(13) Uani 1 1 d . . . . .
C104 C -0.1265(3) 0.8357(2) 0.21970(17) 0.1359(16) Uani 1 1 d . . . . .
H104 H -0.127954 0.855597 0.243324 0.163 Uiso 1 1 calc R U . . .
C105 C -0.1707(2) 0.7899(2) 0.1928(2) 0.1389(16) Uani 1 1 d . . . . .
C106 C -0.2217(4) 0.7723(3) 0.1995(3) 0.190(3) Uani 1 1 d . . . . .
H106 H -0.225762 0.791118 0.222058 0.228 Uiso 1 1 calc R U . . .
C107 C -0.2640(3) 0.7262(4) 0.1711(4) 0.208(3) Uani 1 1 d . . . . .
H107 H -0.296797 0.714625 0.174973 0.250 Uiso 1 1 calc R U . . .
C108 C -0.2596(4) 0.6985(3) 0.1392(3) 0.213(4) Uani 1 1 d . . . . .
H108 H -0.289071 0.667998 0.121077 0.256 Uiso 1 1 calc R U . . .
C109 C -0.2143(2) 0.7132(2) 0.1326(2) 0.159(2) Uani 1 1 d . . . . .
H109 H -0.212341 0.692108 0.110250 0.191 Uiso 1 1 calc R U . . .
C110 C -0.1680(2) 0.7593(2) 0.15749(17) 0.1300(15) Uani 1 1 d . . . . .
C111 C -0.11541(19) 0.74285(17) 0.11305(14) 0.1133(13) Uani 1 1 d . . . . .
C112 C -0.1342(4) 0.7413(2) 0.07226(19) 0.174(3) Uani 1 1 d . . . . .
H112 H -0.148984 0.761591 0.066268 0.209 Uiso 1 1 calc R U . . .
C113 C -0.1314(4) 0.7084(3) 0.03787(18) 0.178(3) Uani 1 1 d . . . . .
H113 H -0.144051 0.708591 0.010062 0.213 Uiso 1 1 calc R U . . .
C114 C -0.11238(18) 0.67812(17) 0.04309(14) 0.1093(12) Uani 1 1 d . . . . .
C115 C -0.0913(4) 0.6805(3) 0.08511(19) 0.210(4) Uani 1 1 d . . . . .
H115 H -0.073591 0.662125 0.091556 0.252 Uiso 1 1 calc R U . . .
C116 C -0.0966(4) 0.7103(4) 0.11737(19) 0.205(4) Uani 1 1 d . . . . .
H116 H -0.086487 0.708107 0.144436 0.246 Uiso 1 1 calc R U . . .
C117 C -0.11185(18) 0.64308(15) 0.00674(13) 0.1066(12) Uani 1 1 d . . . . .
C118 C -0.0929(4) 0.6120(3) 0.0121(2) 0.199(3) Uani 1 1 d . . . . .
H118 H -0.076584 0.613717 0.040412 0.238 Uiso 1 1 calc R U . . .
C119 C -0.0963(4) 0.5777(3) -0.0218(2) 0.215(4) Uani 1 1 d . . . . .
H119 H -0.083754 0.556277 -0.015644 0.258 Uiso 1 1 calc R U . . .
C120 C -0.11649(16) 0.57281(15) -0.06337(13) 0.1019(11) Uani 1 1 d . . . . .
C121 C -0.1380(4) 0.6025(3) -0.06938(19) 0.176(3) Uani 1 1 d . . . . .
H121 H -0.153529 0.600669 -0.097806 0.211 Uiso 1 1 calc R U . . .
C122 C -0.1388(4) 0.6353(3) -0.0367(2) 0.186(3) Uani 1 1 d . . . . .
H122 H -0.157799 0.652710 -0.043740 0.223 Uiso 1 1 calc R U . . .
C123 C -0.11886(18) 0.53545(15) -0.09901(13) 0.1020(11) Uani 1 1 d . . . . .
C124 C -0.07202(17) 0.54033(16) -0.10643(14) 0.1031(11) Uani 1 1 d . . . . .
C125 C -0.07193(19) 0.50407(17) -0.13798(15) 0.1082(12) Uani 1 1 d . . . . .
C126 C -0.11751(19) 0.46121(16) -0.16253(14) 0.1126(12) Uani 1 1 d . . . . .
H126 H -0.116065 0.437002 -0.182384 0.135 Uiso 1 1 calc R U . . .
C127 C -0.16785(18) 0.45384(15) -0.15739(15) 0.1082(12) Uani 1 1 d . . . . .
C128 C -0.2179(2) 0.40984(17) -0.18324(15) 0.1227(14) Uani 1 1 d . . . . .
H128 H -0.217050 0.385133 -0.202968 0.147 Uiso 1 1 calc R U . . .
C129 C -0.2676(2) 0.4028(2) -0.17988(19) 0.1339(16) Uani 1 1 d . . . . .
H129 H -0.300203 0.373984 -0.197810 0.161 Uiso 1 1 calc R U . . .
C130 C -0.2690(2) 0.4382(2) -0.15019(17) 0.1245(14) Uani 1 1 d . . . . .
H130 H -0.302611 0.433098 -0.147768 0.149 Uiso 1 1 calc R U . . .
C131 C -0.22134(18) 0.48163(16) -0.12352(13) 0.1121(12) Uani 1 1 d . . . . .
H131 H -0.223336 0.505243 -0.103448 0.135 Uiso 1 1 calc R U . . .
C132 C -0.16914(16) 0.49049(15) -0.12655(13) 0.1015(11) Uani 1 1 d . . . . .
O1 O 0.36963(13) 1.02789(10) 0.36935(10) 0.1157(8) Uani 1 1 d . . . . .
O2 O 0.42443(13) 1.08879(11) 0.35473(10) 0.1198(8) Uani 1 1 d . . . . .
O3 O 0.46030(12) 1.03444(10) 0.37209(8) 0.1112(8) Uani 1 1 d . . . . .
O4 O 0.46226(13) 1.09205(10) 0.42925(9) 0.1148(8) Uani 1 1 d . . . . .
O5 O 0.28680(17) 1.15413(13) 0.18197(12) 0.1431(11) Uani 1 1 d . . . . .
O6 O 0.18812(17) 1.11919(13) 0.14566(12) 0.1461(12) Uani 1 1 d . . . . .
O7 O 0.24256(17) 1.14530(12) 0.10551(11) 0.1387(11) Uani 1 1 d . . . . .
O8 O 0.24267(19) 1.20325(13) 0.16210(12) 0.1528(13) Uani 1 1 d . . . . .
O9 O 0.01523(15) 0.92668(12) 0.18962(11) 0.1434(11) Uani 1 1 d . . . . .
O10 O 0.05964(13) 0.90079(10) 0.23951(10) 0.1291(10) Uani 1 1 d . . . . .
O11 O -0.02851(13) 0.84175(11) 0.17372(9) 0.1219(9) Uani 1 1 d . . . . .
O12 O -0.03446(17) 0.89365(12) 0.23046(11) 0.1368(10) Uani 1 1 d . . . . .
O13 O 0.31113(15) 0.84539(10) -0.10884(12) 0.1322(10) Uani 1 1 d . . . . .
O14 O 0.21320(15) 0.80650(11) -0.15334(11) 0.1318(10) Uani 1 1 d . . . . .
O15 O 0.26704(16) 0.89145(10) -0.13540(10) 0.1314(10) Uani 1 1 d . . . . .
O16 O 0.27737(19) 0.83559(12) -0.18528(12) 0.1523(13) Uani 1 1 d . . . . .
O17 O 0.03012(11) 0.60189(12) -0.12765(10) 0.1245(9) Uani 1 1 d . . . . .
O18 O 0.06987(11) 0.57852(11) -0.07321(10) 0.1209(9) Uani 1 1 d . . . . .
O19 O -0.02117(11) 0.57944(10) -0.08508(9) 0.1156(8) Uani 1 1 d . . . . .
O20 O -0.02016(12) 0.51953(11) -0.13843(10) 0.1219(9) Uani 1 1 d . . . . .
O21 O 0.37845(12) 0.69565(10) 0.05917(10) 0.1161(8) Uani 1 1 d . . . . .
O22 O 0.43707(12) 0.75307(10) 0.04384(10) 0.1168(8) Uani 1 1 d . . . . .
O23 O 0.46615(11) 0.76188(9) 0.12023(9) 0.1099(8) Uani 1 1 d . . . . .
O24 O 0.47271(13) 0.70185(11) 0.07118(11) 0.1283(10) Uani 1 1 d . . . . .
B1 B 0.4288(2) 1.0608(2) 0.38162(19) 0.1145(15) Uani 1 1 d . . . . .
B2 B 0.2398(4) 1.1551(3) 0.1496(2) 0.148(2) Uani 1 1 d . . . . .
B3 B 0.0025(3) 0.8913(2) 0.20859(19) 0.1278(18) Uani 1 1 d . . . . .
B4 B 0.2665(3) 0.8441(2) -0.1462(2) 0.1344(19) Uani 1 1 d . . . . .
B5 B 0.0152(2) 0.5695(2) -0.10691(18) 0.1175(15) Uani 1 1 d . . . . .
B6 B 0.4384(2) 0.72880(19) 0.0723(2) 0.1197(17) Uani 1 1 d . . . . .
C133 C 0.2330(3) 0.29293(19) 0.36714(18) 0.1333(16) Uani 1 1 d . . . . .
C134 C 0.1744(2) 0.2728(2) 0.34654(16) 0.1289(15) Uani 1 1 d . . . . .
C135 C 0.1433(2) 0.23819(19) 0.35552(16) 0.1255(14) Uani 1 1 d . . . . .
H135 H 0.103915 0.223935 0.340852 0.151 Uiso 1 1 calc R U . . .
C136 C 0.16847(19) 0.22343(16) 0.38600(13) 0.1083(11) Uani 1 1 d . . . . .
C137 C 0.1357(2) 0.18635(16) 0.39637(13) 0.1145(13) Uani 1 1 d . . . . .
C138 C 0.0750(2) 0.1631(2) 0.37443(15) 0.1272(14) Uani 1 1 d . . . . .
H138 H 0.055796 0.171734 0.353701 0.153 Uiso 1 1 calc R U . . .
C139 C 0.0457(2) 0.1278(2) 0.38465(18) 0.1360(16) Uani 1 1 d . . . . .
C140 C 0.0728(2) 0.11496(19) 0.41621(17) 0.1285(14) Uani 1 1 d . . . . .
C141 C 0.1290(2) 0.13636(17) 0.43736(15) 0.1170(12) Uani 1 1 d . . . . .
H141 H 0.146724 0.127335 0.458437 0.140 Uiso 1 1 calc R U . . .
C142 C 0.16246(18) 0.17270(16) 0.42832(13) 0.1080(11) Uani 1 1 d . . . . .
C143 C 0.22399(18) 0.19462(15) 0.45033(12) 0.1019(11) Uani 1 1 d . . . . .
C144 C 0.25179(19) 0.18160(15) 0.48214(13) 0.1056(11) Uani 1 1 d . . . . .
H144 H 0.230718 0.159737 0.490377 0.127 Uiso 1 1 calc R U . . .
C145 C 0.3089(2) 0.20051(15) 0.50093(13) 0.1052(11) Uani 1 1 d . . . . .
C146 C 0.34078(18) 0.23414(16) 0.48951(13) 0.1059(11) Uani 1 1 d . . . . .
C147 C 0.31662(19) 0.24878(15) 0.45970(13) 0.1035(11) Uani 1 1 d . . . . .
H147 H 0.338924 0.271282 0.452695 0.124 Uiso 1 1 calc R U . . .
C148 C 0.25694(18) 0.22939(15) 0.43930(12) 0.1036(11) Uani 1 1 d . . . . .
C149 C 0.2291(2) 0.24430(16) 0.40714(13) 0.1077(11) Uani 1 1 d . . . . .
C150 C 0.2609(2) 0.27920(17) 0.39668(15) 0.1185(13) Uani 1 1 d . . . . .
H150 H 0.300281 0.292797 0.409586 0.142 Uiso 1 1 calc R U . . .
C151 C 0.2421(2) 0.4399(2) 0.30819(15) 0.1164(13) Uani 1 1 d . . . . .
C152 C 0.2274(2) 0.3941(2) 0.30534(18) 0.1340(16) Uani 1 1 d . . . . .
C153 C 0.2231(3) 0.3571(2) 0.27001(19) 0.1398(16) Uani 1 1 d . . . . .
C154 C 0.2342(3) 0.3654(2) 0.23668(18) 0.1450(17) Uani 1 1 d . . . . .
H154 H 0.233263 0.341502 0.214697 0.174 Uiso 1 1 calc R U . . .
C155 C 0.2472(2) 0.4107(2) 0.23580(17) 0.1331(15) Uani 1 1 d . . . . .
C156 C 0.2546(2) 0.4201(2) 0.20075(18) 0.1430(17) Uani 1 1 d . . . . .
H156 H 0.251954 0.396215 0.177670 0.172 Uiso 1 1 calc R U . . .
C157 C 0.2656(2) 0.4630(3) 0.1995(2) 0.1467(19) Uani 1 1 d . . . . .
H157 H 0.271814 0.468377 0.176179 0.176 Uiso 1 1 calc R U . . .
C158 C 0.2677(2) 0.4989(2) 0.2319(2) 0.1389(16) Uani 1 1 d . . . . .
H158 H 0.273590 0.527852 0.229910 0.167 Uiso 1 1 calc R U . . .
C159 C 0.2609(2) 0.4915(2) 0.26727(17) 0.1280(14) Uani 1 1 d . . . . .
H159 H 0.262992 0.516029 0.289372 0.154 Uiso 1 1 calc R U . . .
C160 C 0.2510(2) 0.4482(2) 0.27116(17) 0.1251(14) Uani 1 1 d . . . . .
C161 C 0.2464(2) 0.4758(2) 0.34479(17) 0.1225(14) Uani 1 1 d . . . . .
C162 C 0.2031(2) 0.4683(2) 0.35830(16) 0.1273(15) Uani 1 1 d . . . . .
H162 H 0.170314 0.439351 0.343263 0.153 Uiso 1 1 calc R U . . .
C163 C 0.2087(3) 0.5044(3) 0.39472(18) 0.1317(16) Uani 1 1 d . . . . .
H163 H 0.178444 0.498863 0.402062 0.158 Uiso 1 1 calc R U . . .
C164 C 0.2566(2) 0.5468(2) 0.41941(17) 0.1252(14) Uani 1 1 d . . . . .
C165 C 0.2999(2) 0.5549(2) 0.40629(18) 0.1362(16) Uani 1 1 d . . . . .
H165 H 0.332674 0.583907 0.421770 0.163 Uiso 1 1 calc R U . . .
C166 C 0.2950(3) 0.5203(2) 0.3704(2) 0.1408(17) Uani 1 1 d . . . . .
H166 H 0.325195 0.526752 0.362840 0.169 Uiso 1 1 calc R U . . .
C167 C 0.2606(2) 0.5843(2) 0.45732(16) 0.1304(16) Uani 1 1 d . . . . .
C168 C 0.3074(3) 0.6087(2) 0.4982(2) 0.1382(16) Uani 1 1 d . . . . .
H168 H 0.338140 0.602235 0.501809 0.166 Uiso 1 1 calc R U . . .
C169 C 0.3103(2) 0.6423(2) 0.53402(19) 0.1337(16) Uani 1 1 d . . . . .
H169 H 0.342177 0.657489 0.560985 0.160 Uiso 1 1 calc R U . . .
C170 C 0.2655(3) 0.6531(2) 0.52925(18) 0.1284(15) Uani 1 1 d . . . . .
C171 C 0.2230(3) 0.6336(3) 0.4900(2) 0.180(3) Uani 1 1 d . . . . .
H171 H 0.194159 0.642493 0.485710 0.216 Uiso 1 1 calc R U . . .
C172 C 0.2204(3) 0.5995(3) 0.4545(2) 0.196(3) Uani 1 1 d . . . . .
H172 H 0.189330 0.586478 0.427363 0.235 Uiso 1 1 calc R U . . .
C173 C 0.2691(2) 0.68916(19) 0.56743(16) 0.1265(14) Uani 1 1 d . . . . .
C174 C 0.2701(2) 0.68077(18) 0.60339(15) 0.1245(14) Uani 1 1 d . . . . .
C175 C 0.2707(3) 0.71304(19) 0.63937(18) 0.1362(16) Uani 1 1 d . . . . .
C176 C 0.2722(3) 0.7554(2) 0.64139(19) 0.153(2) Uani 1 1 d . . . . .
H176 H 0.273118 0.776194 0.665796 0.184 Uiso 1 1 calc R U . . .
C177 C 0.2724(3) 0.7670(2) 0.6048(2) 0.1489(18) Uani 1 1 d . . . . .
C178 C 0.2743(3) 0.8100(2) 0.6049(3) 0.179(2) Uani 1 1 d . . . . .
H178 H 0.274840 0.831044 0.628888 0.215 Uiso 1 1 calc R U . . .
C179 C 0.2755(4) 0.8218(3) 0.5713(4) 0.201(3) Uani 1 1 d . . . . .
H179 H 0.276744 0.850723 0.572170 0.241 Uiso 1 1 calc R U . . .
C180 C 0.2748(4) 0.7920(4) 0.5362(4) 0.202(4) Uani 1 1 d . . . . .
H180 H 0.276978 0.801415 0.513610 0.242 Uiso 1 1 calc R U . . .
C181 C 0.2709(3) 0.7472(3) 0.5323(2) 0.166(2) Uani 1 1 d . . . . .
H181 H 0.268999 0.726680 0.507206 0.199 Uiso 1 1 calc R U . . .
C182 C 0.2700(2) 0.7340(2) 0.56760(19) 0.1376(16) Uani 1 1 d . . . . .
C183 C 0.2307(2) 0.59215(16) 0.67804(14) 0.1120(12) Uani 1 1 d . . . . .
C184 C 0.2896(2) 0.60995(15) 0.69747(15) 0.1140(13) Uani 1 1 d . . . . .
C185 C 0.31689(19) 0.59677(15) 0.72735(13) 0.1062(11) Uani 1 1 d . . . . .
H185 H 0.356222 0.609891 0.740174 0.127 Uiso 1 1 calc R U . . .
C186 C 0.28360(18) 0.56205(13) 0.73872(12) 0.0963(10) Uani 1 1 d . . . . .
C187 C 0.31125(16) 0.54729(13) 0.77086(12) 0.0926(10) Uani 1 1 d . . . . .
C188 C 0.37102(17) 0.56731(14) 0.79272(13) 0.1032(11) Uani 1 1 d . . . . .
H188 H 0.393542 0.590397 0.786361 0.124 Uiso 1 1 calc R U . . .
C189 C 0.39555(17) 0.55298(14) 0.82283(13) 0.1002(10) Uani 1 1 d . . . . .
C190 C 0.36287(16) 0.51918(13) 0.83427(12) 0.0951(10) Uani 1 1 d . . . . .
C191 C 0.30574(16) 0.49929(13) 0.81412(12) 0.0923(9) Uani 1 1 d . . . . .
H191 H 0.284227 0.476734 0.821517 0.111 Uiso 1 1 calc R U . . .
C192 C 0.27860(15) 0.51246(12) 0.78205(11) 0.0893(9) Uani 1 1 d . . . . .
C193 C 0.21690(16) 0.49154(13) 0.76033(12) 0.0907(9) Uani 1 1 d . . . . .
C194 C 0.18270(16) 0.45442(14) 0.76836(12) 0.0965(10) Uani 1 1 d . . . . .
H194 H 0.199391 0.442654 0.787156 0.116 Uiso 1 1 calc R U . . .
C195 C 0.12559(18) 0.43630(15) 0.74840(14) 0.1041(11) Uani 1 1 d . . . . .
C196 C 0.10008(18) 0.45353(17) 0.72048(16) 0.1155(13) Uani 1 1 d . . . . .
C197 C 0.13004(19) 0.48797(16) 0.71044(15) 0.1124(12) Uani 1 1 d . . . . .
H197 H 0.111918 0.498732 0.691319 0.135 Uiso 1 1 calc R U . . .
C198 C 0.19031(16) 0.50717(14) 0.73014(13) 0.0975(10) Uani 1 1 d . . . . .
C199 C 0.22459(17) 0.54349(13) 0.71902(12) 0.0947(10) Uani 1 1 d . . . . .
C200 C 0.1984(2) 0.55902(15) 0.68856(14) 0.1099(12) Uani 1 1 d . . . . .
H200 H 0.159147 0.546729 0.675632 0.132 Uiso 1 1 calc R U . . .
C201 C 0.57779(16) 0.51741(13) 0.89370(12) 0.0947(10) Uani 1 1 d . . . . .
C202 C 0.53538(17) 0.52866(14) 0.89377(12) 0.1000(11) Uani 1 1 d . . . . .
C203 C 0.54209(18) 0.56591(14) 0.93026(13) 0.1004(10) Uani 1 1 d . . . . .
C204 C 0.59082(18) 0.59083(14) 0.96734(12) 0.1015(11) Uani 1 1 d . . . . .
H204 H 0.594352 0.614438 0.991197 0.122 Uiso 1 1 calc R U . . .
C205 C 0.63688(17) 0.58065(13) 0.96963(12) 0.0988(11) Uani 1 1 d . . . . .
C206 C 0.6898(2) 0.60698(15) 1.00755(13) 0.1115(12) Uani 1 1 d . . . . .
H206 H 0.694235 0.630970 1.031599 0.134 Uiso 1 1 calc R U . . .
C207 C 0.7334(2) 0.59780(18) 1.00922(16) 0.1216(14) Uani 1 1 d . . . . .
H207 H 0.767687 0.615657 1.034452 0.146 Uiso 1 1 calc R U . . .
C208 C 0.72881(18) 0.56261(18) 0.97451(17) 0.1215(14) Uani 1 1 d . . . . .
H208 H 0.759735 0.556927 0.976455 0.146 Uiso 1 1 calc R U . . .
C209 C 0.67809(17) 0.53561(14) 0.93662(14) 0.1052(11) Uani 1 1 d . . . . .
H209 H 0.675112 0.511534 0.913494 0.126 Uiso 1 1 calc R U . . .
C210 C 0.63092(16) 0.54412(13) 0.93264(12) 0.0960(10) Uani 1 1 d . . . . .
C211 C 0.56890(15) 0.47764(13) 0.85502(12) 0.0965(10) Uani 1 1 d . . . . .
C212 C 0.60145(16) 0.48428(14) 0.83252(14) 0.1025(11) Uani 1 1 d . . . . .
H212 H 0.629626 0.514706 0.841141 0.123 Uiso 1 1 calc R U . . .
C213 C 0.59371(17) 0.44758(15) 0.79788(15) 0.1086(12) Uani 1 1 d . . . . .
H213 H 0.616941 0.453804 0.783742 0.130 Uiso 1 1 calc R U . . .
C214 C 0.55199(14) 0.40085(14) 0.78289(12) 0.0987(10) Uani 1 1 d . . . . .
C215 C 0.51745(19) 0.39508(16) 0.80499(15) 0.1261(15) Uani 1 1 d . . . . .
H215 H 0.488306 0.365016 0.796048 0.151 Uiso 1 1 calc R U . . .
C216 C 0.52542(19) 0.43228(16) 0.83915(14) 0.1238(15) Uani 1 1 d . . . . .
H216 H 0.500802 0.426994 0.852256 0.149 Uiso 1 1 calc R U . . .
C217 C 0.54357(14) 0.36058(14) 0.74628(11) 0.0931(10) Uani 1 1 d . . . . .
C218 C 0.4950(2) 0.31722(17) 0.72470(16) 0.1272(15) Uani 1 1 d . . . . .
H218 H 0.466883 0.313439 0.734398 0.153 Uiso 1 1 calc R U . . .
C219 C 0.4859(2) 0.27982(17) 0.69015(17) 0.1299(15) Uani 1 1 d . . . . .
H219 H 0.451790 0.252039 0.676395 0.156 Uiso 1 1 calc R U . . .
C220 C 0.52727(16) 0.28282(15) 0.67529(12) 0.0974(10) Uani 1 1 d . . . . .
C221 C 0.5764(2) 0.3220(2) 0.6985(2) 0.159(2) Uani 1 1 d . . . . .
H221 H 0.606581 0.323476 0.691822 0.191 Uiso 1 1 calc R U . . .
C222 C 0.5844(2) 0.3607(2) 0.73210(19) 0.164(2) Uani 1 1 d . . . . .
H222 H 0.619036 0.388042 0.745768 0.197 Uiso 1 1 calc R U . . .
C223 C 0.51712(15) 0.24252(14) 0.63698(13) 0.0971(10) Uani 1 1 d . . . . .
C224 C 0.47689(18) 0.22983(16) 0.59639(13) 0.1043(11) Uani 1 1 d . . . . .
C225 C 0.46520(19) 0.19129(15) 0.55741(14) 0.1050(11) Uani 1 1 d . . . . .
C226 C 0.49537(19) 0.16717(17) 0.56042(14) 0.1108(12) Uani 1 1 d . . . . .
H226 H 0.489159 0.143517 0.535228 0.133 Uiso 1 1 calc R U . . .
C227 C 0.53651(18) 0.17768(16) 0.60177(16) 0.1087(12) Uani 1 1 d . . . . .
C228 C 0.5668(2) 0.15088(18) 0.6071(2) 0.1217(13) Uani 1 1 d . . . . .
H228 H 0.560337 0.126541 0.582278 0.146 Uiso 1 1 calc R U . . .
C229 C 0.6039(3) 0.1594(2) 0.6460(3) 0.1332(16) Uani 1 1 d . . . . .
H229 H 0.622790 0.140907 0.647781 0.160 Uiso 1 1 calc R U . . .
C230 C 0.6154(2) 0.1948(2) 0.6841(2) 0.1377(17) Uani 1 1 d . . . . .
H230 H 0.641246 0.199983 0.711296 0.165 Uiso 1 1 calc R U . . .
C231 C 0.58756(18) 0.22296(18) 0.68109(16) 0.1165(13) Uani 1 1 d . . . . .
H231 H 0.595670 0.247258 0.706640 0.140 Uiso 1 1 calc R U . . .
C232 C 0.54814(16) 0.21563(16) 0.64103(14) 0.1047(11) Uani 1 1 d . . . . .
C233 C -0.10604(19) 0.2872(2) 0.6692(2) 0.1341(18) Uani 1 1 d . . . . .
C234 C -0.0578(2) 0.3306(2) 0.6956(2) 0.1269(15) Uani 1 1 d . . . . .
C235 C -0.0512(2) 0.3641(2) 0.7314(2) 0.1341(17) Uani 1 1 d . . . . .
C236 C -0.0935(3) 0.3579(3) 0.7467(3) 0.170(2) Uani 1 1 d . . . . .
H236 H -0.089266 0.380678 0.771533 0.204 Uiso 1 1 calc R U . . .
C237 C -0.1438(3) 0.3128(3) 0.7199(3) 0.157(2) Uani 1 1 d . . . . .
C238 C -0.1872(3) 0.3073(3) 0.7358(4) 0.212(4) Uani 1 1 d . . . . .
H238 H -0.182010 0.329841 0.761355 0.255 Uiso 1 1 calc R U . . .
C239 C -0.2379(5) 0.2645(5) 0.7087(6) 0.259(6) Uani 1 1 d . . . . .
H239 H -0.267092 0.258176 0.717241 0.311 Uiso 1 1 calc R U . . .
C240 C -0.2468(4) 0.2302(5) 0.6687(5) 0.240(5) Uani 1 1 d . . . . .
H240 H -0.281985 0.203709 0.650939 0.288 Uiso 1 1 calc R U . . .
C241 C -0.2039(2) 0.2368(3) 0.6571(3) 0.173(2) Uani 1 1 d . . . . .
H241 H -0.208694 0.213312 0.632444 0.208 Uiso 1 1 calc R U . . .
C242 C -0.1509(3) 0.2794(3) 0.6821(3) 0.1470(19) Uani 1 1 d . . . . .
C243 C -0.1120(2) 0.2526(2) 0.6299(2) 0.1425(16) Uani 1 1 d D U . . .
C244 C -0.0983(4) 0.2157(4) 0.6306(3) 0.238(4) Uani 1 1 d D U . . .
H244 H -0.084184 0.213784 0.657524 0.286 Uiso 1 1 calc R U . . .
C245 C -0.1041(4) 0.1822(4) 0.5943(3) 0.243(5) Uani 1 1 d D U . . .
H245 H -0.094363 0.158398 0.597289 0.291 Uiso 1 1 calc R U . . .
C246 C -0.1245(2) 0.1830(3) 0.5530(3) 0.1550(19) Uani 1 1 d D U . . .
C247 C -0.1439(4) 0.2167(3) 0.5515(3) 0.199(3) Uani 1 1 d D U . . .
H247 H -0.162214 0.216368 0.524170 0.238 Uiso 1 1 calc R U . . .
C248 C -0.1375(3) 0.2504(3) 0.5882(3) 0.182(2) Uani 1 1 d D U . . .
H248 H -0.150685 0.272349 0.584902 0.219 Uiso 1 1 calc R U . . .
C249 C -0.1320(2) 0.1476(3) 0.5150(2) 0.1581(19) Uani 1 1 d D U . . .
C250 C -0.1449(4) 0.1007(4) 0.5125(4) 0.218(4) Uani 1 1 d D U . . .
H250 H -0.147308 0.093577 0.536129 0.262 Uiso 1 1 calc R U . . .
C251 C -0.1542(4) 0.0645(4) 0.4737(4) 0.212(3) Uani 1 1 d D U . . .
H251 H -0.165060 0.033445 0.471333 0.255 Uiso 1 1 calc R U . . .
C252 C -0.1469(2) 0.0760(3) 0.4389(3) 0.161(2) Uani 1 1 d D U . . .
C253 C -0.1433(6) 0.1183(4) 0.4416(3) 0.255(5) Uani 1 1 d D U . . .
H253 H -0.146739 0.124499 0.416690 0.306 Uiso 1 1 calc R U . . .
C254 C -0.1348(5) 0.1540(3) 0.4787(3) 0.242(5) Uani 1 1 d D U . . .
H254 H -0.131008 0.183083 0.477897 0.290 Uiso 1 1 calc R U . . .
C255 C -0.1527(2) 0.0401(2) 0.4014(2) 0.1523(18) Uani 1 1 d D U . . .
C256 C -0.1065(2) 0.0436(2) 0.3941(2) 0.1549(19) Uani 1 1 d D U . . .
C257 C -0.1090(3) 0.0059(2) 0.3613(2) 0.170(2) Uani 1 1 d D U . . .
C258 C -0.1575(3) -0.0348(2) 0.3381(2) 0.191(3) Uani 1 1 d D U . . .
H258 H -0.158148 -0.060181 0.317960 0.229 Uiso 1 1 calc R U . . .
C259 C -0.2064(3) -0.0408(3) 0.3425(3) 0.201(3) Uani 1 1 d D U . . .
C260 C -0.2595(4) -0.0804(3) 0.3189(3) 0.240(4) Uani 1 1 d D U . . .
H260 H -0.263225 -0.107036 0.298085 0.288 Uiso 1 1 calc R U . . .
C261 C -0.3062(5) -0.0825(5) 0.3245(4) 0.256(6) Uani 1 1 d D U . . .
H261 H -0.340073 -0.110412 0.307275 0.308 Uiso 1 1 calc R U . . .
C262 C -0.3059(4) -0.0469(4) 0.3533(4) 0.243(5) Uani 1 1 d D U . . .
H262 H -0.338758 -0.048630 0.355674 0.291 Uiso 1 1 calc R U . . .
C263 C -0.2542(2) -0.0070(3) 0.3794(2) 0.200(3) Uani 1 1 d D U . . .
H263 H -0.252223 0.018137 0.400830 0.240 Uiso 1 1 calc R U . . .
C264 C -0.2046(2) -0.0026(3) 0.3754(2) 0.170(2) Uani 1 1 d D U . . .
O25 O 0.25783(17) 0.32598(14) 0.35223(13) 0.1514(12) Uani 1 1 d . . . . .
O26 O 0.15929(19) 0.29362(15) 0.31953(13) 0.1557(13) Uani 1 1 d . . . . .
O27 O 0.21631(18) 0.37734(14) 0.33467(11) 0.1468(12) Uani 1 1 d . . . . .
O28 O 0.2117(2) 0.31754(15) 0.27753(14) 0.1656(14) Uani 1 1 d . . . . .
O29 O -0.01181(15) 0.10174(16) 0.36634(13) 0.1660(14) Uani 1 1 d . . . . .
O30 O 0.03422(16) 0.07994(14) 0.41986(13) 0.1511(12) Uani 1 1 d . . . . .
O31 O -0.05447(15) 0.08211(14) 0.41369(14) 0.1614(13) Uani 1 1 d . . . . .
O32 O -0.0587(2) 0.02050(16) 0.35988(14) 0.1734(15) Uani 1 1 d . . . . .
O33 O 0.34311(13) 0.19197(12) 0.53113(9) 0.1204(9) Uani 1 1 d . . . . .
O34 O 0.39756(12) 0.24750(11) 0.51212(9) 0.1161(8) Uani 1 1 d . . . . .
O35 O 0.44131(13) 0.24773(11) 0.58509(9) 0.1182(9) Uani 1 1 d . . . . .
O36 O 0.42407(13) 0.18577(11) 0.52239(9) 0.1195(9) Uani 1 1 d . . . . .
O37 O 0.26718(16) 0.64137(11) 0.61035(10) 0.1323(10) Uani 1 1 d . . . . .
O38 O 0.27089(18) 0.69609(12) 0.67097(11) 0.1436(12) Uani 1 1 d . . . . .
O39 O 0.21484(15) 0.61204(12) 0.65062(11) 0.1331(10) Uani 1 1 d . . . . .
O40 O 0.31336(15) 0.64359(11) 0.68330(10) 0.1278(10) Uani 1 1 d . . . . .
O41 O 0.45141(12) 0.56769(11) 0.84654(10) 0.1188(8) Uani 1 1 d . . . . .
O42 O 0.39651(11) 0.51112(10) 0.86549(9) 0.1074(7) Uani 1 1 d . . . . .
O43 O 0.48264(11) 0.50967(10) 0.86108(8) 0.1122(8) Uani 1 1 d . . . . .
O44 O 0.49410(13) 0.57069(10) 0.92083(9) 0.1187(8) Uani 1 1 d . . . . .
O45 O 0.08571(12) 0.40021(11) 0.75109(11) 0.1237(9) Uani 1 1 d . . . . .
O46 O 0.04172(13) 0.43000(13) 0.70411(13) 0.1405(11) Uani 1 1 d . . . . .
O47 O -0.00989(12) 0.34620(13) 0.68990(12) 0.1313(10) Uani 1 1 d . . . . .
O48 O -0.00057(16) 0.40468(13) 0.75100(14) 0.1440(11) Uani 1 1 d . . . . .
B7 B 0.2098(4) 0.3274(3) 0.3207(2) 0.146(2) Uani 1 1 d . . . . .
B8 B -0.0221(3) 0.0697(3) 0.3896(3) 0.155(2) Uani 1 1 d . . . . .
B9 B 0.4011(2) 0.2197(2) 0.53776(17) 0.1143(15) Uani 1 1 d . . . . .
B10 B 0.2670(3) 0.6485(2) 0.6539(2) 0.1284(18) Uani 1 1 d . . . . .
B11 B 0.4561(2) 0.54014(19) 0.87334(17) 0.1123(14) Uani 1 1 d . . . . .
B12 B 0.0288(3) 0.3949(3) 0.7238(2) 0.1323(19) Uani 1 1 d . . . . .
C265 C 0.3015(4) 0.0379(3) 0.5019(3) 0.219(3) Uani 1 1 d D U . . .
H26A H 0.304087 0.015429 0.514815 0.263 Uiso 1 1 calc R U . . .
H26B H 0.263788 0.035269 0.494302 0.263 Uiso 1 1 calc R U . . .
C266 C 0.3451(3) 0.0886(2) 0.53665(19) 0.170(2) Uani 1 1 d D U . . .
H26C H 0.382437 0.095822 0.537807 0.204 Uiso 1 1 calc R U . . .
H26D H 0.334328 0.111831 0.529687 0.204 Uiso 1 1 calc R U . . .
C267 C 0.3454(5) 0.0892(3) 0.5800(3) 0.253(5) Uani 1 1 d D U . . .
H26E H 0.362788 0.070273 0.589250 0.303 Uiso 1 1 calc R U . . .
H26F H 0.306732 0.075472 0.576639 0.303 Uiso 1 1 calc R U . . .
C268 C 0.3789(5) 0.1411(3) 0.6154(2) 0.267(6) Uani 1 1 d D U . . .
H26G H 0.418661 0.152007 0.623767 0.401 Uiso 1 1 calc R U . . .
H26H H 0.371756 0.142316 0.640753 0.401 Uiso 1 1 calc R U . . .
H26I H 0.366896 0.161167 0.603573 0.401 Uiso 1 1 calc R U . . .
C269 C 0.3661(4) 0.0301(2) 0.4674(2) 0.171(2) Uani 1 1 d D U . . .
H26J H 0.364463 0.017993 0.438289 0.205 Uiso 1 1 calc R U . . .
H26K H 0.392086 0.063872 0.481348 0.205 Uiso 1 1 calc R U . . .
C270 C 0.3912(4) 0.0070(3) 0.4930(3) 0.201(3) Uani 1 1 d D U . . .
H27A H 0.404675 0.025212 0.524191 0.241 Uiso 1 1 calc R U . . .
H27B H 0.362335 -0.024704 0.484957 0.241 Uiso 1 1 calc R U . . .
C271 C 0.4388(5) 0.0038(3) 0.4844(4) 0.213(3) Uani 1 1 d D U . . .
H27C H 0.463946 0.034565 0.487309 0.256 Uiso 1 1 calc R U . . .
H27D H 0.460219 -0.003961 0.506571 0.256 Uiso 1 1 calc R U . . .
C272 C 0.4204(6) -0.0320(4) 0.4408(4) 0.263(5) Uani 1 1 d D U . . .
H27E H 0.415920 -0.061647 0.442612 0.394 Uiso 1 1 calc R U . . .
H27F H 0.448229 -0.021579 0.430132 0.394 Uiso 1 1 calc R U . . .
H27G H 0.384794 -0.036090 0.420910 0.394 Uiso 1 1 calc R U . . .
C273 C 0.2634(5) -0.0282(3) 0.4335(3) 0.218(4) Uani 1 1 d D U . . .
H27H H 0.273840 -0.047014 0.448531 0.261 Uiso 1 1 calc R U . . .
H27I H 0.227664 -0.030663 0.433162 0.261 Uiso 1 1 calc R U . . .
C274 C 0.2537(5) -0.0501(3) 0.3880(3) 0.237(4) Uani 1 1 d D U . . .
H27J H 0.289615 -0.045212 0.387090 0.284 Uiso 1 1 calc R U . . .
H27K H 0.237675 -0.034941 0.371017 0.284 Uiso 1 1 calc R U . . .
C275 C 0.2135(6) -0.1034(3) 0.3672(3) 0.271(6) Uani 1 1 d D U . . .
H27L H 0.228369 -0.118346 0.385045 0.326 Uiso 1 1 calc R U . . .
H27M H 0.176787 -0.108336 0.366274 0.326 Uiso 1 1 calc R U . . .
C276 C 0.2071(10) -0.1252(4) 0.3226(4) 0.444(15) Uani 1 1 d D U . . .
H27N H 0.181748 -0.158680 0.309944 0.666 Uiso 1 1 calc R U . . .
H27O H 0.191905 -0.110702 0.304842 0.666 Uiso 1 1 calc R U . . .
H27P H 0.243389 -0.120693 0.323577 0.666 Uiso 1 1 calc R U . . .
C277 C 0.3004(4) 0.0587(3) 0.4396(3) 0.201(3) Uani 1 1 d D U . . .
H27Q H 0.325483 0.091155 0.461337 0.241 Uiso 1 1 calc R U . . .
H27R H 0.312377 0.054091 0.416201 0.241 Uiso 1 1 calc R U . . .
C278 C 0.2425(5) 0.0537(4) 0.4209(4) 0.236(4) Uani 1 1 d D U . . .
H27S H 0.232348 0.064197 0.444476 0.283 Uiso 1 1 calc R U . . .
H27T H 0.215716 0.020473 0.402268 0.283 Uiso 1 1 calc R U . . .
C279 C 0.2392(6) 0.0838(4) 0.3933(4) 0.291(6) Uani 1 1 d D U . . .
H27U H 0.256415 0.117006 0.413318 0.349 Uiso 1 1 calc R U . . .
H27V H 0.261249 0.081099 0.376984 0.349 Uiso 1 1 calc R U . . .
C280 C 0.1813(7) 0.0700(8) 0.3622(5) 0.389(10) Uani 1 1 d D U . . .
H28A H 0.182694 0.090112 0.346470 0.584 Uiso 1 1 calc R U . . .
H28B H 0.164161 0.037478 0.341688 0.584 Uiso 1 1 calc R U . . .
H28C H 0.159322 0.073432 0.378070 0.584 Uiso 1 1 calc R U . . .
N1 N 0.3088(3) 0.0246(2) 0.46160(19) 0.180(2) Uani 1 1 d D . . . .
C281 C 0.6387(2) 0.2722(2) 0.21236(18) 0.1395(16) Uani 1 1 d D U . . .
H28D H 0.604209 0.275165 0.201336 0.167 Uiso 1 1 calc R U . . .
H28E H 0.664764 0.299140 0.240423 0.167 Uiso 1 1 calc R U . . .
C282 C 0.6247(3) 0.2260(2) 0.2197(2) 0.167(2) Uani 1 1 d D U . . .
H28F H 0.602871 0.198669 0.191588 0.201 Uiso 1 1 calc R U . . .
H28G H 0.659490 0.225150 0.235274 0.201 Uiso 1 1 calc R U . . .
C283 C 0.5910(4) 0.2240(3) 0.2464(3) 0.213(3) Uani 1 1 d D U . . .
H28H H 0.555209 0.223072 0.230349 0.256 Uiso 1 1 calc R U . . .
H28I H 0.611984 0.251907 0.274132 0.256 Uiso 1 1 calc R U . . .
C284 C 0.5805(5) 0.1786(4) 0.2549(4) 0.264(5) Uani 1 1 d D U . . .
H28J H 0.574416 0.153560 0.229577 0.397 Uiso 1 1 calc R U . . .
H28K H 0.547621 0.169086 0.260512 0.397 Uiso 1 1 calc R U . . .
H28L H 0.612863 0.184845 0.280053 0.397 Uiso 1 1 calc R U . . .
C285 C 0.7183(2) 0.26909(19) 0.19471(18) 0.1348(15) Uani 1 1 d D U . . .
H28M H 0.708906 0.238196 0.195815 0.162 Uiso 1 1 calc R U . . .
H28N H 0.732551 0.269672 0.172698 0.162 Uiso 1 1 calc R U . . .
C286 C 0.7643(2) 0.3062(2) 0.23828(18) 0.1483(18) Uani 1 1 d D U . . .
H28O H 0.749559 0.307784 0.260134 0.178 Uiso 1 1 calc R U . . .
H28P H 0.776766 0.336959 0.236634 0.178 Uiso 1 1 calc R U . . .
C287 C 0.8143(3) 0.2961(3) 0.2526(3) 0.195(3) Uani 1 1 d D U . . .
H28Q H 0.800893 0.265401 0.254239 0.235 Uiso 1 1 calc R U . . .
H28R H 0.827016 0.293037 0.229564 0.235 Uiso 1 1 calc R U . . .
C288 C 0.8616(5) 0.3291(5) 0.2928(4) 0.293(6) Uani 1 1 d D U . . .
H28S H 0.870467 0.360808 0.294608 0.440 Uiso 1 1 calc R U . . .
H28T H 0.893466 0.323346 0.294331 0.440 Uiso 1 1 calc R U . . .
H28U H 0.853145 0.325855 0.316741 0.440 Uiso 1 1 calc R U . . .
C289 C 0.6765(2) 0.32214(17) 0.17751(16) 0.1291(14) Uani 1 1 d D U . . .
H28V H 0.640970 0.323832 0.168359 0.155 Uiso 1 1 calc R U . . .
H28W H 0.701579 0.346988 0.206896 0.155 Uiso 1 1 calc R U . . .
C290 C 0.7022(2) 0.33291(18) 0.14716(18) 0.1350(15) Uani 1 1 d D U . . .
H29A H 0.674458 0.312180 0.116925 0.162 Uiso 1 1 calc R U . . .
H29B H 0.734368 0.326308 0.152716 0.162 Uiso 1 1 calc R U . . .
C291 C 0.7213(3) 0.3841(2) 0.1530(2) 0.1505(18) Uani 1 1 d D U . . .
H29C H 0.749493 0.404615 0.183163 0.181 Uiso 1 1 calc R U . . .
H29D H 0.689193 0.390734 0.148295 0.181 Uiso 1 1 calc R U . . .
C292 C 0.7465(3) 0.3963(2) 0.1219(2) 0.167(2) Uani 1 1 d D U . . .
H29E H 0.778287 0.389721 0.126284 0.250 Uiso 1 1 calc R U . . .
H29F H 0.758749 0.429400 0.128025 0.250 Uiso 1 1 calc R U . . .
H29G H 0.718258 0.377381 0.092008 0.250 Uiso 1 1 calc R U . . .
C293 C 0.6248(2) 0.23343(19) 0.13501(17) 0.1421(17) Uani 1 1 d D U . . .
H29H H 0.641763 0.237429 0.114947 0.171 Uiso 1 1 calc R U . . .
H29I H 0.621627 0.203927 0.137517 0.171 Uiso 1 1 calc R U . . .
C294 C 0.5658(3) 0.2286(3) 0.1148(2) 0.168(2) Uani 1 1 d D U . . .
H29J H 0.546349 0.219927 0.132373 0.201 Uiso 1 1 calc R U . . .
H29K H 0.568552 0.259159 0.115504 0.201 Uiso 1 1 calc R U . . .
C295 C 0.5326(3) 0.1929(3) 0.0694(2) 0.202(3) Uani 1 1 d D U . . .
H29L H 0.534360 0.163644 0.068446 0.242 Uiso 1 1 calc R U . . .
H29M H 0.549906 0.203776 0.051409 0.242 Uiso 1 1 calc R U . . .
C296 C 0.4708(3) 0.1821(4) 0.0493(3) 0.260(5) Uani 1 1 d D U . . .
H29N H 0.452143 0.168246 0.064953 0.390 Uiso 1 1 calc R U . . .
H29O H 0.452706 0.160225 0.018911 0.390 Uiso 1 1 calc R U . . .
H29P H 0.468400 0.211058 0.051177 0.390 Uiso 1 1 calc R U . . .
N2 N 0.66497(17) 0.27435(13) 0.18018(12) 0.1262(11) Uani 1 1 d D . . . .
C297 C 0.6201(3) 0.4010(2) 0.02056(18) 0.1456(17) Uani 1 1 d D U . . .
H29Q H 0.598175 0.371627 -0.005843 0.175 Uiso 1 1 calc R U . . .
H29R H 0.659471 0.407560 0.030972 0.175 Uiso 1 1 calc R U . . .
C298 C 0.6007(3) 0.3937(2) 0.0554(2) 0.160(2) Uani 1 1 d D U . . .
H29S H 0.631882 0.414659 0.084355 0.192 Uiso 1 1 calc R U . . .
H29T H 0.570162 0.402169 0.053010 0.192 Uiso 1 1 calc R U . . .
C299 C 0.5806(4) 0.3431(3) 0.0508(3) 0.198(3) Uani 1 1 d D U . . .
H29U H 0.612312 0.335841 0.056368 0.237 Uiso 1 1 calc R U . . .
H29V H 0.552448 0.322004 0.020794 0.237 Uiso 1 1 calc R U . . .
C300 C 0.5549(6) 0.3334(4) 0.0822(3) 0.265(5) Uani 1 1 d D U . . .
H30A H 0.537168 0.299749 0.074610 0.397 Uiso 1 1 calc R U . . .
H30B H 0.527040 0.344676 0.079961 0.397 Uiso 1 1 calc R U . . .
H30C H 0.584184 0.349508 0.111904 0.397 Uiso 1 1 calc R U . . .
C301 C 0.6362(4) 0.4890(3) 0.0402(3) 0.195(3) Uani 1 1 d D U . . .
H30D H 0.618188 0.487863 0.059885 0.234 Uiso 1 1 calc R U . . .
H30E H 0.626747 0.508251 0.025273 0.234 Uiso 1 1 calc R U . . .
C302 C 0.7035(3) 0.5138(3) 0.0687(2) 0.206(3) Uani 1 1 d D U . . .
H30F H 0.713597 0.494239 0.082778 0.247 Uiso 1 1 calc R U . . .
H30G H 0.722084 0.517094 0.049525 0.247 Uiso 1 1 calc R U . . .
C303 C 0.7221(5) 0.5604(3) 0.1018(3) 0.240(5) Uani 1 1 d D U . . .
H30H H 0.705012 0.556671 0.121772 0.288 Uiso 1 1 calc R U . . .
H30I H 0.709409 0.578926 0.087560 0.288 Uiso 1 1 calc R U . . .
C304 C 0.7866(6) 0.5870(7) 0.1280(3) 0.365(10) Uani 1 1 d D U . . .
H30J H 0.800854 0.564704 0.131285 0.548 Uiso 1 1 calc R U . . .
H30K H 0.796528 0.609481 0.156491 0.548 Uiso 1 1 calc R U . . .
H30L H 0.802787 0.603507 0.112569 0.548 Uiso 1 1 calc R U . . .
C305 C 0.5452(3) 0.4234(2) -0.0168(2) 0.1534(19) Uani 1 1 d D U . . .
H30M H 0.528788 0.390943 -0.038166 0.184 Uiso 1 1 calc R U . . .
H30N H 0.531191 0.421651 0.005253 0.184 Uiso 1 1 calc R U . . .
C306 C 0.5208(4) 0.4475(3) -0.0393(2) 0.187(3) Uani 1 1 d D U . . .
H30O H 0.529892 0.446316 -0.064066 0.225 Uiso 1 1 calc R U . . .
H30P H 0.538002 0.480705 -0.019361 0.225 Uiso 1 1 calc R U . . .
C307 C 0.4593(5) 0.4273(3) -0.0553(4) 0.198(3) Uani 1 1 d D U . . .
H30Q H 0.444215 0.392992 -0.068553 0.237 Uiso 1 1 calc R U . . .
H30R H 0.452038 0.434757 -0.029552 0.237 Uiso 1 1 calc R U . . .
C308 C 0.4272(5) 0.4389(4) -0.0844(3) 0.240(4) Uani 1 1 d D U . . .
H30S H 0.445962 0.472542 -0.076227 0.361 Uiso 1 1 calc R U . . .
H30T H 0.390867 0.430076 -0.083969 0.361 Uiso 1 1 calc R U . . .
H30U H 0.422101 0.422192 -0.113476 0.361 Uiso 1 1 calc R U . . .
C309 C 0.6367(3) 0.44191(19) -0.0268(2) 0.168(2) Uani 1 1 d D U . . .
H30V H 0.637751 0.468996 -0.033567 0.201 Uiso 1 1 calc R U . . .
H30W H 0.675493 0.446958 -0.013908 0.201 Uiso 1 1 calc R U . . .
C310 C 0.6047(3) 0.3986(2) -0.0692(2) 0.165(2) Uani 1 1 d D U . . .
H31A H 0.566393 0.394229 -0.083336 0.198 Uiso 1 1 calc R U . . .
H31B H 0.602128 0.371023 -0.062813 0.198 Uiso 1 1 calc R U . . .
C311 C 0.6309(3) 0.4007(3) -0.1006(2) 0.172(2) Uani 1 1 d D U . . .
H31C H 0.627124 0.424504 -0.111238 0.206 Uiso 1 1 calc R U . . .
H31D H 0.671080 0.410818 -0.084898 0.206 Uiso 1 1 calc R U . . .
C312 C 0.6052(4) 0.3545(3) -0.1392(3) 0.194(3) Uani 1 1 d D U . . .
H31E H 0.610638 0.331099 -0.129158 0.291 Uiso 1 1 calc R U . . .
H31F H 0.623080 0.358531 -0.158401 0.291 Uiso 1 1 calc R U . . .
H31G H 0.565389 0.344065 -0.154957 0.291 Uiso 1 1 calc R U . . .
N3 N 0.6143(3) 0.44179(15) 0.00822(15) 0.165(2) Uani 1 1 d D . . . .
C313 C 0.5752(3) 0.2388(3) 0.5066(2) 0.171(2) Uani 1 1 d D U . . .
H31H H 0.560624 0.241824 0.528495 0.205 Uiso 1 1 calc R U . . .
H31I H 0.569898 0.206470 0.495387 0.205 Uiso 1 1 calc R U . . .
C314 C 0.6378(3) 0.2718(3) 0.5294(3) 0.179(2) Uani 1 1 d D U . . .
H31J H 0.653558 0.267476 0.508337 0.215 Uiso 1 1 calc R U . . .
H31K H 0.643794 0.304406 0.539673 0.215 Uiso 1 1 calc R U . . .
C315 C 0.6687(4) 0.2635(3) 0.5677(3) 0.216(4) Uani 1 1 d D U . . .
H31L H 0.659290 0.230040 0.558030 0.259 Uiso 1 1 calc R U . . .
H31M H 0.655666 0.271093 0.590133 0.259 Uiso 1 1 calc R U . . .
C316 C 0.7328(4) 0.2930(4) 0.5880(3) 0.245(4) Uani 1 1 d D U . . .
H31N H 0.747657 0.278016 0.570645 0.367 Uiso 1 1 calc R U . . .
H31O H 0.749244 0.295399 0.617467 0.367 Uiso 1 1 calc R U . . .
H31P H 0.741864 0.324306 0.588670 0.367 Uiso 1 1 calc R U . . .
C317 C 0.5480(4) 0.2957(3) 0.4863(4) 0.220(4) Uani 1 1 d D U . . .
H31Q H 0.525326 0.300400 0.462188 0.264 Uiso 1 1 calc R U . . .
H31R H 0.587412 0.316990 0.495536 0.264 Uiso 1 1 calc R U . . .
C318 C 0.5334(5) 0.3104(4) 0.5243(5) 0.318(8) Uani 1 1 d D U . . .
H31S H 0.495140 0.287563 0.516452 0.382 Uiso 1 1 calc R U . . .
H31T H 0.558897 0.309443 0.549760 0.382 Uiso 1 1 calc R U . . .
C319 C 0.5373(7) 0.3579(5) 0.5361(7) 0.412(12) Uani 1 1 d D U . . .
H31U H 0.503496 0.357401 0.516608 0.494 Uiso 1 1 calc R U . . .
H31V H 0.570216 0.379975 0.535278 0.494 Uiso 1 1 calc R U . . .
C320 C 0.5430(12) 0.3718(8) 0.5856(8) 0.59(2) Uani 1 1 d D U . . .
H32A H 0.545823 0.403025 0.596750 0.881 Uiso 1 1 calc R U . . .
H32B H 0.510132 0.349157 0.585496 0.881 Uiso 1 1 calc R U . . .
H32C H 0.576288 0.371540 0.604007 0.881 Uiso 1 1 calc R U . . .
C321 C 0.4787(3) 0.2084(3) 0.4520(3) 0.179(2) Uani 1 1 d D U . . .
H32D H 0.477588 0.177340 0.442731 0.215 Uiso 1 1 calc R U . . .
H32E H 0.468358 0.212326 0.476238 0.215 Uiso 1 1 calc R U . . .
C322 C 0.4364(3) 0.2084(3) 0.4161(3) 0.207(3) Uani 1 1 d D U . . .
H32F H 0.444664 0.201445 0.390815 0.248 Uiso 1 1 calc R U . . .
H32G H 0.439655 0.240194 0.424204 0.248 Uiso 1 1 calc R U . . .
C323 C 0.3771(4) 0.1746(3) 0.4024(3) 0.195(3) Uani 1 1 d D U . . .
H32H H 0.370383 0.180112 0.428490 0.234 Uiso 1 1 calc R U . . .
H32I H 0.373919 0.142800 0.392715 0.234 Uiso 1 1 calc R U . . .
C324 C 0.3298(5) 0.1745(4) 0.3671(3) 0.247(4) Uani 1 1 d D U . . .
H32J H 0.332610 0.205836 0.375288 0.370 Uiso 1 1 calc R U . . .
H32K H 0.294006 0.152464 0.363707 0.370 Uiso 1 1 calc R U . . .
H32L H 0.332565 0.165103 0.339773 0.370 Uiso 1 1 calc R U . . .
C325 C 0.5599(3) 0.2394(3) 0.4331(2) 0.173(2) Uani 1 1 d D U . . .
H32M H 0.537511 0.245219 0.409758 0.208 Uiso 1 1 calc R U . . .
H32N H 0.598927 0.263542 0.445363 0.208 Uiso 1 1 calc R U . . .
C326 C 0.5570(3) 0.1912(3) 0.4127(2) 0.161(2) Uani 1 1 d D U . . .
H32O H 0.583353 0.187031 0.435026 0.194 Uiso 1 1 calc R U . . .
H32P H 0.519205 0.166674 0.403527 0.194 Uiso 1 1 calc R U . . .
C327 C 0.5706(4) 0.1846(3) 0.3738(3) 0.200(3) Uani 1 1 d D U . . .
H32Q H 0.607166 0.210457 0.382160 0.240 Uiso 1 1 calc R U . . .
H32R H 0.542365 0.185907 0.350323 0.240 Uiso 1 1 calc R U . . .
C328 C 0.5720(5) 0.1368(3) 0.3564(3) 0.221(4) Uani 1 1 d D U . . .
H32S H 0.593079 0.131938 0.380668 0.332 Uiso 1 1 calc R U . . .
H32T H 0.589930 0.137493 0.336882 0.332 Uiso 1 1 calc R U . . .
H32U H 0.534031 0.111321 0.340684 0.332 Uiso 1 1 calc R U . . .
N4 N 0.5395(2) 0.24582(16) 0.46911(18) 0.1500(15) Uani 1 1 d D . . . .
C329 C 0.1634(3) 0.0589(3) 0.7709(3) 0.186(3) Uani 1 1 d D U . . .
H32V H 0.153094 0.046965 0.739558 0.223 Uiso 1 1 calc R U . . .
H32W H 0.153126 0.084460 0.777772 0.223 Uiso 1 1 calc R U . . .
C330 C 0.2254(4) 0.0795(3) 0.7946(4) 0.229(4) Uani 1 1 d D U . . .
H33A H 0.237793 0.056902 0.783007 0.274 Uiso 1 1 calc R U . . .
H33B H 0.236305 0.086496 0.825573 0.274 Uiso 1 1 calc R U . . .
C331 C 0.2532(4) 0.1247(4) 0.7891(4) 0.250(4) Uani 1 1 d D U . . .
H33C H 0.235895 0.118560 0.758221 0.300 Uiso 1 1 calc R U . . .
H33D H 0.245549 0.148731 0.805222 0.300 Uiso 1 1 calc R U . . .
C332 C 0.3148(4) 0.1440(4) 0.8043(5) 0.308(7) Uani 1 1 d D U . . .
H33E H 0.328756 0.128795 0.821809 0.462 Uiso 1 1 calc R U . . .
H33F H 0.332780 0.177625 0.821622 0.462 Uiso 1 1 calc R U . . .
H33G H 0.323054 0.138114 0.779246 0.462 Uiso 1 1 calc R U . . .
C333 C 0.1384(4) 0.0360(3) 0.8266(3) 0.193(3) Uani 1 1 d D U . . .
H33H H 0.177988 0.045510 0.844163 0.231 Uiso 1 1 calc R U . . .
H33I H 0.115907 0.009584 0.831395 0.231 Uiso 1 1 calc R U . . .
C334 C 0.1264(4) 0.0777(4) 0.8441(3) 0.221(4) Uani 1 1 d D U . . .
H33J H 0.145935 0.103105 0.836805 0.266 Uiso 1 1 calc R U . . .
H33K H 0.086114 0.067234 0.828845 0.266 Uiso 1 1 calc R U . . .
C335 C 0.1432(5) 0.0967(4) 0.8909(3) 0.241(4) Uani 1 1 d D U . . .
H33L H 0.182813 0.104699 0.905945 0.289 Uiso 1 1 calc R U . . .
H33M H 0.121545 0.071786 0.897693 0.289 Uiso 1 1 calc R U . . .
C336 C 0.1358(7) 0.1402(5) 0.9096(4) 0.362(10) Uani 1 1 d D U . . .
H33N H 0.148211 0.149827 0.940816 0.543 Uiso 1 1 calc R U . . .
H33O H 0.158048 0.165720 0.904134 0.543 Uiso 1 1 calc R U . . .
H33P H 0.096593 0.132706 0.895857 0.543 Uiso 1 1 calc R U . . .
C337 C 0.0665(2) 0.0021(3) 0.7504(2) 0.163(2) Uani 1 1 d D U . . .
H33Q H 0.062059 -0.006814 0.720321 0.195 Uiso 1 1 calc R U . . .
H33R H 0.058138 0.028695 0.757470 0.195 Uiso 1 1 calc R U . . .
C338 C 0.0228(3) -0.0392(3) 0.7520(3) 0.201(3) Uani 1 1 d D U . . .
H33S H 0.028217 -0.067012 0.742007 0.241 Uiso 1 1 calc R U . . .
H33T H 0.028693 -0.031743 0.782359 0.241 Uiso 1 1 calc R U . . .
C339 C -0.0360(3) -0.0506(3) 0.7250(3) 0.213(3) Uani 1 1 d D U . . .
H33U H -0.041013 -0.057113 0.694958 0.256 Uiso 1 1 calc R U . . .
H33V H -0.040779 -0.022400 0.735338 0.256 Uiso 1 1 calc R U . . .
C340 C -0.0835(5) -0.0923(3) 0.7242(4) 0.250(4) Uani 1 1 d D U . . .
H34A H -0.079503 -0.120637 0.714172 0.376 Uiso 1 1 calc R U . . .
H34B H -0.119543 -0.097024 0.704625 0.376 Uiso 1 1 calc R U . . .
H34C H -0.081156 -0.085472 0.753338 0.376 Uiso 1 1 calc R U . . .
C341 C 0.1436(3) -0.0208(3) 0.7711(3) 0.190(3) Uani 1 1 d D U . . .
H34D H 0.182487 -0.008647 0.792172 0.228 Uiso 1 1 calc R U . . .
H34E H 0.120053 -0.045898 0.776766 0.228 Uiso 1 1 calc R U . . .
C342 C 0.1389(4) -0.0427(3) 0.7257(3) 0.188(3) Uani 1 1 d D U . . .
H34F H 0.100994 -0.052626 0.704016 0.226 Uiso 1 1 calc R U . . .
H34G H 0.165500 -0.018898 0.720779 0.226 Uiso 1 1 calc R U . . .
C343 C 0.1505(4) -0.0847(3) 0.7191(3) 0.225(4) Uani 1 1 d D U . . .
H34H H 0.187462 -0.074927 0.742079 0.270 Uiso 1 1 calc R U . . .
H34I H 0.122622 -0.108886 0.722735 0.270 Uiso 1 1 calc R U . . .
C344 C 0.1496(5) -0.1057(4) 0.6770(4) 0.250(4) Uani 1 1 d D U . . .
H34J H 0.116364 -0.109951 0.653973 0.374 Uiso 1 1 calc R U . . .
H34K H 0.149075 -0.135951 0.672985 0.374 Uiso 1 1 calc R U . . .
H34L H 0.182810 -0.085039 0.675918 0.374 Uiso 1 1 calc R U . . .
N5 N 0.1271(2) 0.0189(2) 0.77977(18) 0.1733(19) Uani 1 1 d D . . . .
C345 C 0.0699(5) 0.1934(4) 0.1323(3) 0.229(4) Uani 1 1 d D U . . .
H34M H 0.030767 0.186742 0.117144 0.275 Uiso 1 1 calc R U . . .
H34N H 0.075664 0.169437 0.113907 0.275 Uiso 1 1 calc R U . . .
C346 C 0.1078(5) 0.2414(4) 0.1361(4) 0.244(4) Uani 1 1 d D U . . .
H34O H 0.099312 0.265278 0.151387 0.292 Uiso 1 1 calc R U . . .
H34P H 0.147073 0.249797 0.153327 0.292 Uiso 1 1 calc R U . . .
C347 C 0.0996(8) 0.2409(7) 0.0917(5) 0.396(10) Uani 1 1 d D U . . .
H34Q H 0.112935 0.220055 0.078231 0.475 Uiso 1 1 calc R U . . .
H34R H 0.059448 0.227957 0.073258 0.475 Uiso 1 1 calc R U . . .
C348 C 0.1296(9) 0.2884(8) 0.0930(8) 0.493(17) Uani 1 1 d D U . . .
H34S H 0.122739 0.285754 0.063594 0.740 Uiso 1 1 calc R U . . .
H34T H 0.116011 0.309062 0.105598 0.740 Uiso 1 1 calc R U . . .
H34U H 0.169529 0.301156 0.110574 0.740 Uiso 1 1 calc R U . . .
C349 C 0.0703(4) 0.2263(4) 0.2057(3) 0.226(4) Uani 1 1 d D U . . .
H34V H 0.069280 0.218800 0.230625 0.271 Uiso 1 1 calc R U . . .
H34W H 0.102593 0.257205 0.216988 0.271 Uiso 1 1 calc R U . . .
C350 C 0.0155(4) 0.2289(4) 0.1822(4) 0.284(6) Uani 1 1 d D U . . .
H35A H -0.017698 0.199533 0.173513 0.341 Uiso 1 1 calc R U . . .
H35B H 0.014549 0.234708 0.156211 0.341 Uiso 1 1 calc R U . . .
C351 C 0.0180(5) 0.2712(5) 0.2170(5) 0.277(5) Uani 1 1 d D U . . .
H35C H 0.052793 0.299751 0.226875 0.333 Uiso 1 1 calc R U . . .
H35D H 0.017788 0.264360 0.242376 0.333 Uiso 1 1 calc R U . . .
C352 C -0.0342(5) 0.2794(5) 0.1964(7) 0.379(10) Uani 1 1 d D U . . .
H35E H -0.032562 0.305572 0.217943 0.568 Uiso 1 1 calc R U . . .
H35F H -0.033545 0.286500 0.171515 0.568 Uiso 1 1 calc R U . . .
H35G H -0.068459 0.251201 0.186976 0.568 Uiso 1 1 calc R U . . .
C353 C 0.1371(4) 0.1956(3) 0.1976(3) 0.198(3) Uani 1 1 d D U . . .
H35H H 0.162821 0.229277 0.209647 0.237 Uiso 1 1 calc R U . . .
H35I H 0.146843 0.179047 0.176233 0.237 Uiso 1 1 calc R U . . .
C354 C 0.1466(4) 0.1789(3) 0.2346(3) 0.203(3) Uani 1 1 d D U . . .
H35J H 0.128857 0.144387 0.222776 0.244 Uiso 1 1 calc R U . . .
H35K H 0.130704 0.190135 0.253628 0.244 Uiso 1 1 calc R U . . .
C355 C 0.2122(4) 0.2001(4) 0.2608(3) 0.218(3) Uani 1 1 d D U . . .
H35L H 0.228872 0.193675 0.240764 0.261 Uiso 1 1 calc R U . . .
H35M H 0.229083 0.234295 0.276900 0.261 Uiso 1 1 calc R U . . .
C356 C 0.2220(5) 0.1767(4) 0.2920(4) 0.254(4) Uani 1 1 d D U . . .
H35N H 0.217267 0.191531 0.317144 0.381 Uiso 1 1 calc R U . . .
H35O H 0.259869 0.180188 0.301310 0.381 Uiso 1 1 calc R U . . .
H35P H 0.195311 0.143558 0.277390 0.381 Uiso 1 1 calc R U . . .
C357 C 0.0336(4) 0.1402(3) 0.1659(3) 0.205(3) Uani 1 1 d D U . . .
H35Q H -0.003408 0.138912 0.153963 0.246 Uiso 1 1 calc R U . . .
H35R H 0.039936 0.137215 0.193734 0.246 Uiso 1 1 calc R U . . .
C358 C 0.0335(5) 0.0983(4) 0.1344(4) 0.248(4) Uani 1 1 d D U . . .
H35S H 0.022291 0.098931 0.105507 0.298 Uiso 1 1 calc R U . . .
H35T H 0.071635 0.101664 0.144401 0.298 Uiso 1 1 calc R U . . .
C359 C -0.0055(7) 0.0515(5) 0.1307(5) 0.289(6) Uani 1 1 d D U . . .
H35U H 0.009286 0.051414 0.159661 0.347 Uiso 1 1 calc R U . . .
H35V H -0.041401 0.052101 0.125820 0.347 Uiso 1 1 calc R U . . .
C360 C -0.0192(9) 0.0058(6) 0.0997(6) 0.407(11) Uani 1 1 d D U . . .
H36A H 0.009538 0.009194 0.089418 0.611 Uiso 1 1 calc R U . . .
H36B H -0.055200 -0.006373 0.075234 0.611 Uiso 1 1 calc R U . . .
H36C H -0.020963 -0.015767 0.113857 0.611 Uiso 1 1 calc R U . . .
N6 N 0.0783(3) 0.1880(3) 0.1744(2) 0.188(2) Uani 1 1 d D . . . .
C361 C 0.3358(7) 0.7815(5) 0.1370(6) 0.299(7) Uani 1 1 d D U . . .
H36D H 0.300361 0.776525 0.138904 0.359 Uiso 1 1 calc R U . . .
H36E H 0.325906 0.760907 0.107365 0.359 Uiso 1 1 calc R U . . .
C362 C 0.3636(7) 0.7646(5) 0.1663(6) 0.319(7) Uani 1 1 d D U . . .
H36F H 0.379414 0.788226 0.196033 0.383 Uiso 1 1 calc R U . . .
H36G H 0.395400 0.764176 0.160602 0.383 Uiso 1 1 calc R U . . .
C363 C 0.3329(11) 0.7187(7) 0.1661(8) 0.466(15) Uani 1 1 d D U . . .
H36H H 0.356091 0.702328 0.169198 0.559 Uiso 1 1 calc R U . . .
H36I H 0.298379 0.698817 0.138943 0.559 Uiso 1 1 calc R U . . .
C364 C 0.3191(17) 0.7307(10) 0.2070(11) 0.63(3) Uani 1 1 d D U . . .
H36J H 0.298571 0.701708 0.208969 0.940 Uiso 1 1 calc R U . . .
H36K H 0.353797 0.750552 0.233403 0.940 Uiso 1 1 calc R U . . .
H36L H 0.296468 0.747065 0.203349 0.940 Uiso 1 1 calc R U . . .
C365 C 0.3206(7) 0.8432(6) 0.1137(5) 0.318(7) Uani 1 1 d D U . . .
H36M H 0.287753 0.834280 0.119730 0.382 Uiso 1 1 calc R U . . .
H36N H 0.337450 0.877200 0.121718 0.382 Uiso 1 1 calc R U . . .
C366 C 0.3023(9) 0.8178(8) 0.0657(6) 0.385(9) Uani 1 1 d D U . . .
H36O H 0.299269 0.786108 0.059064 0.462 Uiso 1 1 calc R U . . .
H36P H 0.329463 0.835090 0.056657 0.462 Uiso 1 1 calc R U . . .
C367 C 0.2449(9) 0.8149(10) 0.0418(6) 0.442(13) Uani 1 1 d D U . . .
H36Q H 0.215520 0.782548 0.030473 0.530 Uiso 1 1 calc R U . . .
H36R H 0.237583 0.835355 0.062407 0.530 Uiso 1 1 calc R U . . .
C368 C 0.2424(13) 0.8299(12) 0.0042(10) 0.63(3) Uani 1 1 d D U . . .
H36S H 0.205681 0.827735 -0.010210 0.943 Uiso 1 1 calc R U . . .
H36T H 0.270950 0.862154 0.015340 0.943 Uiso 1 1 calc R U . . .
H36U H 0.248909 0.809398 -0.016564 0.943 Uiso 1 1 calc R U . . .
C369 C 0.4053(7) 0.8283(6) 0.1227(5) 0.307(7) Uani 1 1 d D U . . .
H36V H 0.386304 0.800901 0.094689 0.369 Uiso 1 1 calc R U . . .
H36W H 0.436041 0.825850 0.142717 0.369 Uiso 1 1 calc R U . . .
C370 C 0.4281(9) 0.8761(6) 0.1164(8) 0.413(12) Uani 1 1 d D U . . .
H37A H 0.398298 0.876935 0.093763 0.496 Uiso 1 1 calc R U . . .
H37B H 0.443345 0.903535 0.143678 0.496 Uiso 1 1 calc R U . . .
C371 C 0.4753(10) 0.8750(4) 0.1023(7) 0.391(10) Uani 1 1 d D U . . .
H37C H 0.494901 0.861490 0.119055 0.469 Uiso 1 1 calc R U . . .
H37D H 0.456824 0.852844 0.071592 0.469 Uiso 1 1 calc R U . . .
C372 C 0.5188(12) 0.9192(10) 0.1066(11) 0.560(19) Uani 1 1 d D U . . .
H37E H 0.544631 0.912420 0.096527 0.840 Uiso 1 1 calc R U . . .
H37F H 0.500840 0.932743 0.089217 0.840 Uiso 1 1 calc R U . . .
H37G H 0.539138 0.941439 0.136956 0.840 Uiso 1 1 calc R U . . .
C373 C 0.3935(7) 0.8685(6) 0.1877(5) 0.329(8) Uani 1 1 d D U . . .
H37H H 0.410571 0.899597 0.187563 0.395 Uiso 1 1 calc R U . . .
H37I H 0.423590 0.863406 0.205291 0.395 Uiso 1 1 calc R U . . .
C374 C 0.3512(8) 0.8669(7) 0.2091(6) 0.369(8) Uani 1 1 d D U . . .
H37J H 0.318393 0.867455 0.189468 0.443 Uiso 1 1 calc R U . . .
H37K H 0.338213 0.837540 0.213097 0.443 Uiso 1 1 calc R U . . .
C375 C 0.3789(10) 0.9085(8) 0.2528(6) 0.424(12) Uani 1 1 d D U . . .
H37L H 0.388347 0.937828 0.248664 0.509 Uiso 1 1 calc R U . . .
H37M H 0.413697 0.909846 0.271702 0.509 Uiso 1 1 calc R U . . .
C376 C 0.3376(8) 0.9028(7) 0.2750(7) 0.393(11) Uani 1 1 d D U . . .
H37N H 0.355332 0.929373 0.302917 0.589 Uiso 1 1 calc R U . . .
H37O H 0.303406 0.901785 0.256315 0.589 Uiso 1 1 calc R U . . .
H37P H 0.328690 0.873877 0.279292 0.589 Uiso 1 1 calc R U . . .
N7 N 0.3638(4) 0.8313(4) 0.1418(3) 0.251(4) Uani 1 1 d D . . . .
C377 C 0.0939(11) 0.2618(9) 0.7207(8) 0.454(15) Uani 1 1 d D U . . .
H37Q H 0.064846 0.232988 0.694997 0.544 Uiso 1 1 calc R U . . .
H37R H 0.113357 0.251839 0.741656 0.544 Uiso 1 1 calc R U . . .
C378 C 0.0648(9) 0.2836(8) 0.7401(8) 0.435(13) Uani 1 1 d D U . . .
H37S H 0.042352 0.289566 0.716935 0.522 Uiso 1 1 calc R U . . .
H37T H 0.094545 0.314616 0.762213 0.522 Uiso 1 1 calc R U . . .
C379 C 0.0281(10) 0.2672(9) 0.7605(5) 0.498(16) Uani 1 1 d D U . . .
H37U H 0.054848 0.278740 0.790892 0.597 Uiso 1 1 calc R U . . .
H37V H 0.009633 0.287412 0.760769 0.597 Uiso 1 1 calc R U . . .
C380 C -0.0155(11) 0.2229(9) 0.7536(10) 0.485(16) Uiso 1 1 d D U . . .
H38A H -0.028987 0.228401 0.775620 0.728 Uiso 1 1 calc R U . . .
H38B H -0.046273 0.209760 0.724906 0.728 Uiso 1 1 calc R U . . .
H38C H -0.000217 0.200926 0.755589 0.728 Uiso 1 1 calc R U . . .
C381 C 0.1487(9) 0.2539(7) 0.6768(6) 0.494(16) Uani 1 1 d D U . . .
H38D H 0.112677 0.231557 0.651477 0.592 Uiso 1 1 calc R U . . .
H38E H 0.172717 0.271713 0.665849 0.592 Uiso 1 1 calc R U . . .
C382 C 0.1743(8) 0.2256(7) 0.6928(6) 0.438(13) Uani 1 1 d D U . . .
H38F H 0.213847 0.247067 0.712848 0.526 Uiso 1 1 calc R U . . .
H38G H 0.156174 0.213592 0.709873 0.526 Uiso 1 1 calc R U . . .
C383 C 0.1721(10) 0.1852(8) 0.6605(8) 0.541(18) Uani 1 1 d D U . . .
H38H H 0.187914 0.197018 0.642202 0.649 Uiso 1 1 calc R U . . .
H38I H 0.132417 0.162969 0.641619 0.649 Uiso 1 1 calc R U . . .
C384 C 0.2004(10) 0.1580(7) 0.6759(10) 0.545(19) Uani 1 1 d D U . . .
H38J H 0.195031 0.132939 0.650882 0.818 Uiso 1 1 calc R U . . .
H38K H 0.240193 0.178837 0.693611 0.818 Uiso 1 1 calc R U . . .
H38L H 0.184381 0.144594 0.693024 0.818 Uiso 1 1 calc R U . . .
C385 C 0.1913(8) 0.3236(7) 0.7500(5) 0.367(10) Uani 1 1 d D U . . .
H38M H 0.182020 0.344804 0.768062 0.440 Uiso 1 1 calc R U . . .
H38N H 0.201734 0.305281 0.765717 0.440 Uiso 1 1 calc R U . . .
C386 C 0.2428(7) 0.3539(7) 0.7450(6) 0.329(7) Uani 1 1 d D U . . .
H38O H 0.245669 0.332738 0.721523 0.395 Uiso 1 1 calc R U . . .
H38P H 0.233957 0.376274 0.734609 0.395 Uiso 1 1 calc R U . . .
C387 C 0.3012(8) 0.3820(4) 0.7833(5) 0.317(8) Uani 1 1 d D U . . .
H38Q H 0.299560 0.406074 0.805155 0.381 Uiso 1 1 calc R U . . .
H38R H 0.307867 0.360485 0.796226 0.381 Uiso 1 1 calc R U . . .
C388 C 0.3533(6) 0.4069(6) 0.7773(7) 0.466(18) Uani 1 1 d D U . . .
H38S H 0.386666 0.416240 0.803078 0.699 Uiso 1 1 calc R U . . .
H38T H 0.353466 0.434600 0.772737 0.699 Uiso 1 1 calc R U . . .
H38U H 0.352692 0.385654 0.752134 0.699 Uiso 1 1 calc R U . . .
C389 C 0.1232(7) 0.3211(5) 0.6865(5) 0.313(7) Uani 1 1 d D U . . .
H38V H 0.153650 0.337969 0.680044 0.376 Uiso 1 1 calc R U . . .
H38W H 0.119954 0.344536 0.707803 0.376 Uiso 1 1 calc R U . . .
C390 C 0.0687(7) 0.2940(7) 0.6451(5) 0.372(10) Uani 1 1 d D U . . .
H39A H 0.037125 0.282204 0.652266 0.446 Uiso 1 1 calc R U . . .
H39B H 0.069044 0.266841 0.625875 0.446 Uiso 1 1 calc R U . . .
C391 C 0.0612(8) 0.3257(7) 0.6216(6) 0.354(9) Uani 1 1 d D U . . .
H39C H 0.065726 0.354250 0.642890 0.425 Uiso 1 1 calc R U . . .
H39D H 0.092349 0.335459 0.613643 0.425 Uiso 1 1 calc R U . . .
C392 C 0.0081(8) 0.3080(9) 0.5815(6) 0.431(13) Uani 1 1 d D U . . .
H39E H 0.010327 0.332457 0.570900 0.646 Uiso 1 1 calc R U . . .
H39F H 0.003215 0.280552 0.559203 0.646 Uiso 1 1 calc R U . . .
H39G H -0.023569 0.299457 0.588629 0.646 Uiso 1 1 calc R U . . .
N8 N 0.1374(6) 0.2889(5) 0.7061(3) 0.298(6) Uani 1 1 d D . . . .
C393 C 0.1216(2) 0.54743(19) 0.27272(17) 0.1296(14) Uani 1 1 d D U . . .
H39H H 0.112007 0.573481 0.278426 0.156 Uiso 1 1 calc R U . . .
H39I H 0.116536 0.536917 0.242487 0.156 Uiso 1 1 calc R U . . .
C394 C 0.1839(2) 0.5662(2) 0.3030(2) 0.1495(18) Uani 1 1 d D U . . .
H39J H 0.190074 0.578112 0.333477 0.179 Uiso 1 1 calc R U . . .
H39K H 0.194261 0.540606 0.297821 0.179 Uiso 1 1 calc R U . . .
C395 C 0.2198(3) 0.6048(3) 0.2949(3) 0.190(3) Uani 1 1 d D U . . .
H39L H 0.209818 0.630593 0.301234 0.228 Uiso 1 1 calc R U . . .
H39M H 0.211110 0.593000 0.263845 0.228 Uiso 1 1 calc R U . . .
C396 C 0.2831(3) 0.6248(3) 0.3215(3) 0.224(4) Uani 1 1 d D U . . .
H39N H 0.303026 0.649543 0.314130 0.335 Uiso 1 1 calc R U . . .
H39O H 0.292567 0.637543 0.352330 0.335 Uiso 1 1 calc R U . . .
H39P H 0.293862 0.599873 0.314865 0.335 Uiso 1 1 calc R U . . .
C397 C 0.0927(2) 0.46515(19) 0.26715(18) 0.1341(16) Uani 1 1 d D U . . .
H39Q H 0.130170 0.474568 0.289169 0.161 Uiso 1 1 calc R U . . .
H39R H 0.065777 0.439942 0.270485 0.161 Uiso 1 1 calc R U . . .
C398 C 0.0906(2) 0.44525(19) 0.22314(19) 0.1382(16) Uani 1 1 d D U . . .
H39S H 0.121481 0.468539 0.221209 0.166 Uiso 1 1 calc R U . . .
H39T H 0.055374 0.439757 0.200940 0.166 Uiso 1 1 calc R U . . .
C399 C 0.0949(3) 0.3988(2) 0.2129(3) 0.173(2) Uani 1 1 d D U . . .
H39U H 0.128834 0.403658 0.236286 0.207 Uiso 1 1 calc R U . . .
H39V H 0.062587 0.374806 0.212768 0.207 Uiso 1 1 calc R U . . .
C400 C 0.0969(4) 0.3805(3) 0.1701(3) 0.219(4) Uani 1 1 d D U . . .
H40A H 0.061594 0.371854 0.146481 0.329 Uiso 1 1 calc R U . . .
H40B H 0.103331 0.353123 0.167064 0.329 Uiso 1 1 calc R U . . .
H40C H 0.127211 0.404837 0.169087 0.329 Uiso 1 1 calc R U . . .
C401 C 0.02097(19) 0.4943(2) 0.24608(16) 0.1341(16) Uani 1 1 d D U . . .
H40D H 0.014848 0.522105 0.254394 0.161 Uiso 1 1 calc R U . . .
H40E H 0.018433 0.487053 0.216574 0.161 Uiso 1 1 calc R U . . .
C402 C -0.0258(2) 0.4534(3) 0.2448(2) 0.183(3) Uani 1 1 d D U . . .
H40F H -0.019836 0.425539 0.236380 0.220 Uiso 1 1 calc R U . . .
H40G H -0.023391 0.460609 0.274249 0.220 Uiso 1 1 calc R U . . .
C403 C -0.0839(2) 0.4415(3) 0.2141(2) 0.170(2) Uani 1 1 d D U . . .
H40H H -0.087696 0.432085 0.184185 0.204 Uiso 1 1 calc R U . . .
H40I H -0.089877 0.469447 0.221394 0.204 Uiso 1 1 calc R U . . .
C404 C -0.1286(3) 0.4012(3) 0.2169(3) 0.231(4) Uani 1 1 d D U . . .
H40J H -0.127430 0.372040 0.204342 0.346 Uiso 1 1 calc R U . . .
H40K H -0.165474 0.397974 0.200992 0.346 Uiso 1 1 calc R U . . .
H40L H -0.121121 0.408332 0.247218 0.346 Uiso 1 1 calc R U . . .
C405 C 0.0865(2) 0.5230(2) 0.32429(17) 0.1512(19) Uani 1 1 d D U . . .
H40M H 0.058030 0.497314 0.325923 0.181 Uiso 1 1 calc R U . . .
H40N H 0.123325 0.528001 0.343665 0.181 Uiso 1 1 calc R U . . .
C406 C 0.0810(3) 0.5672(3) 0.34153(19) 0.165(2) Uani 1 1 d D U . . .
H40O H 0.049825 0.566489 0.318848 0.199 Uiso 1 1 calc R U . . .
H40P H 0.115447 0.594736 0.348669 0.199 Uiso 1 1 calc R U . . .
C407 C 0.0706(5) 0.5719(5) 0.3828(3) 0.245(4) Uani 1 1 d D U . . .
H40Q H 0.097777 0.567043 0.403735 0.295 Uiso 1 1 calc R U . . .
H40R H 0.032771 0.548164 0.374883 0.295 Uiso 1 1 calc R U . . .
C408 C 0.0768(7) 0.6222(5) 0.4037(4) 0.313(7) Uani 1 1 d D U . . .
H40S H 0.113191 0.645524 0.409337 0.469 Uiso 1 1 calc R U . . .
H40T H 0.073592 0.626673 0.430898 0.469 Uiso 1 1 calc R U . . .
H40U H 0.047501 0.625752 0.383879 0.469 Uiso 1 1 calc R U . . .
N9 N 0.08054(14) 0.50704(15) 0.27720(12) 0.1212(11) Uani 1 1 d D . . . .
C409 C 0.1763(11) 0.0006(11) 0.0682(9) 0.517(4) Uani 1 1 d D U . . .
H40V H 0.152563 -0.032340 0.061294 0.620 Uiso 1 1 calc R U . . .
H40W H 0.182525 0.019231 0.097450 0.620 Uiso 1 1 calc R U . . .
C410 C 0.1429(12) 0.0144(11) 0.0376(10) 0.517(4) Uani 1 1 d D U . . .
H41A H 0.134817 -0.004937 0.007946 0.620 Uiso 1 1 calc R U . . .
H41B H 0.166305 0.047214 0.043713 0.620 Uiso 1 1 calc R U . . .
C411 C 0.0875(11) 0.0102(10) 0.0382(10) 0.517(4) Uani 1 1 d D U . . .
H41C H 0.057356 -0.011398 0.008911 0.620 Uiso 1 1 calc R U . . .
H41D H 0.081118 -0.004626 0.058018 0.620 Uiso 1 1 calc R U . . .
C412 C 0.0819(13) 0.0545(11) 0.0513(11) 0.517(4) Uani 1 1 d D U . . .
H41E H 0.044996 0.047007 0.050317 0.775 Uiso 1 1 calc R U . . .
H41F H 0.110392 0.075957 0.080647 0.775 Uiso 1 1 calc R U . . .
H41G H 0.086535 0.069158 0.031343 0.775 Uiso 1 1 calc R U . . .
C413 C 0.2558(11) -0.0109(10) 0.1067(10) 0.517(4) Uani 1 1 d D U . . .
H41H H 0.281089 0.017476 0.133751 0.620 Uiso 1 1 calc R U . . .
H41I H 0.278813 -0.025016 0.098994 0.620 Uiso 1 1 calc R U . . .
C414 C 0.2143(12) -0.0458(10) 0.1168(10) 0.517(4) Uani 1 1 d D U . . .
H41J H 0.195843 -0.077509 0.093603 0.620 Uiso 1 1 calc R U . . .
H41K H 0.185428 -0.036331 0.118523 0.620 Uiso 1 1 calc R U . . .
C415 C 0.2480(12) -0.0454(10) 0.1612(10) 0.517(4) Uani 1 1 d D U . . .
H41L H 0.279185 -0.051126 0.159163 0.620 Uiso 1 1 calc R U . . .
H41M H 0.264496 -0.013453 0.183461 0.620 Uiso 1 1 calc R U . . .
C416 C 0.2198(13) -0.0782(10) 0.1777(10) 0.517(4) Uani 1 1 d D U . . .
H41N H 0.246606 -0.073271 0.205469 0.775 Uiso 1 1 calc R U . . .
H41O H 0.189641 -0.072421 0.181420 0.775 Uiso 1 1 calc R U . . .
H41P H 0.204420 -0.110323 0.156974 0.775 Uiso 1 1 calc R U . . .
C417 C 0.2742(12) 0.0574(9) 0.0860(9) 0.517(4) Uani 1 1 d D U . . .
H41Q H 0.269968 0.064304 0.060196 0.620 Uiso 1 1 calc R U . . .
H41R H 0.263454 0.076989 0.104113 0.620 Uiso 1 1 calc R U . . .
C418 C 0.3354(12) 0.0707(9) 0.1116(9) 0.517(4) Uani 1 1 d D U . . .
H41S H 0.342165 0.071803 0.140816 0.620 Uiso 1 1 calc R U . . .
H41T H 0.344440 0.046920 0.096898 0.620 Uiso 1 1 calc R U . . .
C419 C 0.3712(12) 0.1166(11) 0.1149(10) 0.517(4) Uani 1 1 d D U . . .
H41U H 0.348520 0.122357 0.091621 0.620 Uiso 1 1 calc R U . . .
H41V H 0.401035 0.113494 0.107693 0.620 Uiso 1 1 calc R U . . .
C420 C 0.3991(13) 0.1606(9) 0.1557(10) 0.517(4) Uani 1 1 d D U . . .
H42A H 0.420876 0.187136 0.151140 0.775 Uiso 1 1 calc R U . . .
H42B H 0.370778 0.166043 0.163135 0.775 Uiso 1 1 calc R U . . .
H42C H 0.423703 0.157110 0.179333 0.775 Uiso 1 1 calc R U . . .
C421 C 0.2357(11) -0.0225(9) 0.0303(9) 0.517(4) Uani 1 1 d D U . . .
H42D H 0.207722 -0.023006 0.005289 0.620 Uiso 1 1 calc R U . . .
H42E H 0.223814 -0.055147 0.027260 0.620 Uiso 1 1 calc R U . . .
C422 C 0.2918(12) -0.0052(10) 0.0272(10) 0.517(4) Uani 1 1 d D U . . .
H42F H 0.298964 0.024016 0.022891 0.620 Uiso 1 1 calc R U . . .
H42G H 0.321447 0.002902 0.055412 0.620 Uiso 1 1 calc R U . . .
C423 C 0.2980(12) -0.0381(10) -0.0081(9) 0.517(4) Uani 1 1 d D U . . .
H42H H 0.284489 -0.032794 -0.034536 0.620 Uiso 1 1 calc R U . . .
H42I H 0.272608 -0.070442 -0.014576 0.620 Uiso 1 1 calc R U . . .
C424 C 0.3562(13) -0.0353(10) 0.0000(10) 0.517(4) Uani 1 1 d D U . . .
H42J H 0.353100 -0.058336 -0.025342 0.775 Uiso 1 1 calc R U . . .
H42K H 0.382001 -0.004012 0.005185 0.775 Uiso 1 1 calc R U . . .
H42L H 0.370054 -0.041869 0.025256 0.775 Uiso 1 1 calc R U . . .
N10 N 0.2337(9) 0.0048(9) 0.0713(8) 0.517(4) Uani 1 1 d D . . . .
C425 C -0.0005(16) 0.0454(9) 0.4958(11) 0.367(4) Uani 0.5 1 d D U P A -1
H42M H -0.034590 0.039355 0.471841 0.441 Uiso 0.5 1 calc R U P A -1
H42N H 0.031438 0.063010 0.491174 0.441 Uiso 0.5 1 calc R U P A -1
C426 C 0.0039(14) 0.0772(9) 0.5385(10) 0.367(4) Uani 0.5 1 d D U P A -1
H42O H 0.040662 0.088775 0.562516 0.441 Uiso 0.5 1 calc R U P A -1
H42P H -0.025304 0.059806 0.545791 0.441 Uiso 0.5 1 calc R U P A -1
C427 C -0.0040(12) 0.1187(9) 0.5301(12) 0.367(4) Uani 0.5 1 d D U P A -1
H42Q H -0.025452 0.108218 0.498683 0.441 Uiso 0.5 1 calc R U P A -1
H42R H -0.026268 0.126646 0.544414 0.441 Uiso 0.5 1 calc R U P A -1
C428 C 0.0506(13) 0.1632(10) 0.5461(12) 0.367(4) Uani 0.5 1 d D U P A -1
H42S H 0.041958 0.187240 0.539655 0.551 Uiso 0.5 1 calc R U P A -1
H42T H 0.071784 0.174463 0.577341 0.551 Uiso 0.5 1 calc R U P A -1
H42U H 0.072602 0.156004 0.531533 0.551 Uiso 0.5 1 calc R U P A -1
C429 C 0.0021(11) -0.0227(11) 0.4484(9) 0.367(4) Uani 0.5 1 d D U P A -1
H42V H -0.021864 -0.056885 0.434020 0.441 Uiso 0.5 1 calc R U P A -1
H42W H -0.010940 -0.008856 0.428566 0.441 Uiso 0.5 1 calc R U P A -1
C430 C 0.0637(12) -0.0116(13) 0.4588(10) 0.367(4) Uani 0.5 1 d D U P A -1
H43A H 0.071430 -0.032387 0.472269 0.441 Uiso 0.5 1 calc R U P A -1
H43B H 0.086805 0.020554 0.481465 0.441 Uiso 0.5 1 calc R U P A -1
C431 C 0.0872(13) -0.0145(13) 0.4244(11) 0.367(4) Uani 0.5 1 d D U P A -1
H43C H 0.055353 -0.032828 0.395395 0.441 Uiso 0.5 1 calc R U P A -1
H43D H 0.106530 0.017468 0.426527 0.441 Uiso 0.5 1 calc R U P A -1
C432 C 0.1273(14) -0.0359(12) 0.4273(12) 0.367(4) Uani 0.5 1 d D U P A -1
H43E H 0.115724 -0.061396 0.436425 0.551 Uiso 0.5 1 calc R U P A -1
H43F H 0.164958 -0.011997 0.448317 0.551 Uiso 0.5 1 calc R U P A -1
H43G H 0.126764 -0.048065 0.398936 0.551 Uiso 0.5 1 calc R U P A -1
C433 C 0.0522(10) 0.0013(10) 0.5247(10) 0.367(4) Uani 0.5 1 d D U P A -1
H43H H 0.060515 0.020032 0.554499 0.441 Uiso 0.5 1 calc R U P A -1
H43I H 0.083776 0.017356 0.518861 0.441 Uiso 0.5 1 calc R U P A -1
C434 C 0.0466(13) -0.0484(12) 0.5208(14) 0.367(4) Uani 0.5 1 d D U P A -1
H43J H 0.047545 -0.051608 0.547808 0.441 Uiso 0.5 1 calc R U P A -1
H43K H 0.010321 -0.072654 0.496862 0.441 Uiso 0.5 1 calc R U P A -1
C435 C 0.0943(14) -0.0564(11) 0.5124(14) 0.367(4) Uani 0.5 1 d D U P A -1
H43L H 0.088150 -0.059975 0.482643 0.441 Uiso 0.5 1 calc R U P A -1
H43M H 0.130088 -0.028187 0.532365 0.441 Uiso 0.5 1 calc R U P A -1
C436 C 0.0993(16) -0.0991(12) 0.5183(15) 0.367(4) Uani 0.5 1 d D U P A -1
H43N H 0.129878 -0.101508 0.512450 0.551 Uiso 0.5 1 calc R U P A -1
H43O H 0.106511 -0.095599 0.547918 0.551 Uiso 0.5 1 calc R U P A -1
H43P H 0.064498 -0.127444 0.498109 0.551 Uiso 0.5 1 calc R U P A -1
C437 C -0.0503(9) -0.0347(12) 0.4980(11) 0.367(4) Uani 0.5 1 d D U P A -1
H43Q H -0.050034 -0.065246 0.490997 0.441 Uiso 0.5 1 calc R U P A -1
H43R H -0.041993 -0.022003 0.528881 0.441 Uiso 0.5 1 calc R U P A -1
C438 C -0.1090(10) -0.0435(11) 0.4720(13) 0.367(4) Uani 0.5 1 d D U P A -1
H43S H -0.114865 -0.047252 0.442196 0.441 Uiso 0.5 1 calc R U P A -1
H43T H -0.114517 -0.016638 0.485274 0.441 Uiso 0.5 1 calc R U P A -1
C439 C -0.1507(11) -0.0878(11) 0.4710(13) 0.367(4) Uani 0.5 1 d D U P A -1
H43U H -0.145467 -0.114572 0.456748 0.441 Uiso 0.5 1 calc R U P A -1
H43V H -0.142787 -0.084391 0.500966 0.441 Uiso 0.5 1 calc R U P A -1
C440 C -0.2111(11) -0.0985(12) 0.4473(12) 0.367(4) Uani 0.5 1 d D U P A -1
H44A H -0.235581 -0.127131 0.447737 0.551 Uiso 0.5 1 calc R U P A -1
H44B H -0.216882 -0.072595 0.461555 0.551 Uiso 0.5 1 calc R U P A -1
H44C H -0.219564 -0.102794 0.417311 0.551 Uiso 0.5 1 calc R U P A -1
N11 N -0.0021(9) -0.0018(9) 0.4922(9) 0.367(4) Uani 0.5 1 d D . P A -1
C441 C -0.0315(10) 0.4472(7) -0.0356(7) 0.253(10) Uani 0.5 1 d D U P B -1
H44D H -0.002392 0.438900 -0.038857 0.304 Uiso 0.5 1 calc R U P B -1
H44E H -0.043838 0.458170 -0.058224 0.304 Uiso 0.5 1 calc R U P B -1
C442 C -0.0049(9) 0.4880(8) 0.0083(8) 0.221(9) Uani 0.5 1 d D U P B -1
H44F H 0.013799 0.479958 0.031388 0.265 Uiso 0.5 1 calc R U P B -1
H44G H -0.033914 0.494700 0.014083 0.265 Uiso 0.5 1 calc R U P B -1
C443 C 0.0385(10) 0.5322(9) 0.0082(8) 0.277(14) Uani 0.5 1 d D U P B -1
H44H H 0.045023 0.522808 -0.017698 0.332 Uiso 0.5 1 calc R U P B -1
H44I H 0.023258 0.554556 0.006593 0.332 Uiso 0.5 1 calc R U P B -1
C444 C 0.0947(11) 0.5566(12) 0.0494(9) 0.348(18) Uani 0.5 1 d D U P B -1
H44J H 0.120747 0.583904 0.048219 0.522 Uiso 0.5 1 calc R U P B -1
H44K H 0.088530 0.566469 0.075026 0.522 Uiso 0.5 1 calc R U P B -1
H44L H 0.110276 0.534747 0.050755 0.522 Uiso 0.5 1 calc R U P B -1
C445 C -0.0562(10) 0.3767(7) -0.0192(6) 0.278(11) Uani 0.5 1 d D U P B -1
H44M H -0.026464 0.374889 -0.027164 0.333 Uiso 0.5 1 calc R U P B -1
H44N H -0.037650 0.398017 0.011800 0.333 Uiso 0.5 1 calc R U P B -1
C446 C -0.0904(10) 0.3283(7) -0.0222(8) 0.279(9) Uani 0.5 1 d D U P B -1
H44O H -0.115807 0.307830 -0.052986 0.335 Uiso 0.5 1 calc R U P B -1
H44P H -0.113726 0.331129 -0.007038 0.335 Uiso 0.5 1 calc R U P B -1
C447 C -0.0578(13) 0.3034(8) -0.0037(9) 0.351(17) Uani 0.5 1 d D U P B -1
H44Q H -0.072413 0.272683 -0.027315 0.422 Uiso 0.5 1 calc R U P B -1
H44R H -0.018790 0.321558 0.001952 0.422 Uiso 0.5 1 calc R U P B -1
C448 C -0.056(2) 0.2945(13) 0.0363(9) 0.60(4) Uani 0.5 1 d D U P B -1
H44S H -0.033027 0.278500 0.042027 0.905 Uiso 0.5 1 calc R U P B -1
H44T H -0.039395 0.324257 0.061009 0.905 Uiso 0.5 1 calc R U P B -1
H44U H -0.093469 0.274972 0.031497 0.905 Uiso 0.5 1 calc R U P B -1
C449 C -0.1219(10) 0.4107(10) -0.0268(9) 0.322(13) Uani 0.5 1 d D U P B -1
H44V H -0.140376 0.382753 -0.022030 0.387 Uiso 0.5 1 calc R U P B -1
H44W H -0.099264 0.437118 0.001903 0.387 Uiso 0.5 1 calc R U P B -1
C450 C -0.1681(13) 0.4206(13) -0.0526(10) 0.369(15) Uani 0.5 1 d D U P B -1
H45A H -0.196726 0.391090 -0.077680 0.443 Uiso 0.5 1 calc R U P B -1
H45B H -0.151640 0.442818 -0.064029 0.443 Uiso 0.5 1 calc R U P B -1
C451 C -0.1983(9) 0.4403(9) -0.0289(7) 0.258(9) Uani 0.5 1 d D U P B -1
H45C H -0.192581 0.432757 -0.003292 0.309 Uiso 0.5 1 calc R U P B -1
H45D H -0.178480 0.474671 -0.017933 0.309 Uiso 0.5 1 calc R U P B -1
C452 C -0.2608(9) 0.4254(6) -0.0523(5) 0.38(2) Uani 0.5 1 d D U P B -1
H45E H -0.272232 0.441299 -0.032332 0.571 Uiso 0.5 1 calc R U P B -1
H45F H -0.267815 0.433785 -0.077048 0.571 Uiso 0.5 1 calc R U P B -1
H45G H -0.282011 0.391585 -0.062308 0.571 Uiso 0.5 1 calc R U P B -1
C453 C -0.1152(13) 0.3720(10) -0.0942(5) 0.39(2) Uani 0.5 1 d D U P B -1
H45H H -0.154603 0.354382 -0.100580 0.468 Uiso 0.5 1 calc R U P B -1
H45I H -0.113249 0.392804 -0.109578 0.468 Uiso 0.5 1 calc R U P B -1
C454 C -0.0952(16) 0.3371(13) -0.1122(7) 0.366(16) Uani 0.5 1 d D U P B -1
H45J H -0.054108 0.352476 -0.098169 0.439 Uiso 0.5 1 calc R U P B -1
H45K H -0.108297 0.310345 -0.104401 0.439 Uiso 0.5 1 calc R U P B -1
C455 C -0.1154(14) 0.3186(12) -0.1610(7) 0.329(13) Uani 0.5 1 d D U P B -1
H45L H -0.099887 0.345228 -0.168385 0.395 Uiso 0.5 1 calc R U P B -1
H45M H -0.156326 0.305680 -0.174775 0.395 Uiso 0.5 1 calc R U P B -1
C456 C -0.1002(14) 0.2812(12) -0.1805(9) 0.37(2) Uani 0.5 1 d D U P B -1
H45N H -0.114870 0.271624 -0.211790 0.557 Uiso 0.5 1 calc R U P B -1
H45O H -0.059698 0.293781 -0.167874 0.557 Uiso 0.5 1 calc R U P B -1
H45P H -0.116268 0.254141 -0.174278 0.557 Uiso 0.5 1 calc R U P B -1
N12 N -0.0810(6) 0.4026(6) -0.0445(4) 0.227(7) Uani 0.5 1 d D . P B -1
C457 C 0.6061(12) 0.7817(7) 0.0678(7) 0.618(11) Uani 1 1 d D . . . .
H457 H 0.568418 0.760273 0.057887 0.742 Uiso 1 1 calc R U . . .
C458 C 0.7033(12) 0.7937(7) 0.0771(10) 0.618(11) Uani 1 1 d D . . . .
H45Q H 0.721426 0.773869 0.072873 0.927 Uiso 1 1 calc R U . . .
H45R H 0.705472 0.810752 0.058564 0.927 Uiso 1 1 calc R U . . .
H45S H 0.722100 0.815983 0.107320 0.927 Uiso 1 1 calc R U . . .
C459 C 0.6220(15) 0.7154(6) 0.0456(9) 0.618(11) Uani 1 1 d D . . . .
H45T H 0.652380 0.707700 0.046060 0.927 Uiso 1 1 calc R U . . .
H45U H 0.603907 0.700910 0.061246 0.927 Uiso 1 1 calc R U . . .
H45V H 0.594897 0.703695 0.015653 0.927 Uiso 1 1 calc R U . . .
N13 N 0.6434(12) 0.7639(6) 0.0654(7) 0.618(11) Uani 1 1 d D . . . .
O49 O 0.6189(12) 0.8224(5) 0.0817(7) 0.618(11) Uani 1 1 d D . . . .
C460 C 0.8929(5) 0.1430(5) 0.2045(3) 0.352(15) Uani 0.880(11) 1 d D . P . .
H460 H 0.857645 0.134839 0.183001 0.423 Uiso 0.880(11) 1 calc R U P . .
C461 C 0.8896(7) 0.2077(6) 0.2599(6) 0.328(10) Uani 0.880(11) 1 d D . P . .
H46A H 0.913724 0.231018 0.289582 0.492 Uiso 0.880(11) 1 calc R U P . .
H46B H 0.882307 0.223338 0.240698 0.492 Uiso 0.880(11) 1 calc R U P . .
H46C H 0.854366 0.186828 0.258291 0.492 Uiso 0.880(11) 1 calc R U P . .
C462 C 0.9711(5) 0.1854(6) 0.2756(6) 0.387(14) Uani 0.880(11) 1 d D . P . .
H46D H 0.985793 0.211158 0.303523 0.581 Uiso 0.880(11) 1 calc R U P . .
H46E H 0.965522 0.156570 0.279591 0.581 Uiso 0.880(11) 1 calc R U P . .
H46F H 0.997558 0.192308 0.263071 0.581 Uiso 0.880(11) 1 calc R U P . .
N14 N 0.9175(4) 0.1798(4) 0.2462(3) 0.230(4) Uani 0.880(11) 1 d D . P . .
O50 O 0.9204(9) 0.1220(6) 0.1978(8) 0.428(13) Uani 0.880(11) 1 d D . P . .
C463 C -0.0586(7) 0.5972(6) 0.1546(5) 0.216(4) Uani 0.443(8) 1 d D . P . .
H463 H -0.071728 0.601083 0.176056 0.259 Uiso 0.443(8) 1 calc R U P . .
C464 C -0.0928(9) 0.5116(6) 0.1456(6) 0.216(4) Uani 0.443(8) 1 d D . P . .
H46G H -0.132694 0.501631 0.135421 0.324 Uiso 0.443(8) 1 calc R U P . .
H46H H -0.075184 0.522728 0.177116 0.324 Uiso 0.443(8) 1 calc R U P . .
H46I H -0.086790 0.485312 0.132558 0.324 Uiso 0.443(8) 1 calc R U P . .
C465 C -0.0430(9) 0.5461(8) 0.1020(6) 0.216(4) Uani 0.443(8) 1 d D . P . .
H46J H -0.024481 0.576248 0.101028 0.324 Uiso 0.443(8) 1 calc R U P . .
H46K H -0.072606 0.523688 0.073273 0.324 Uiso 0.443(8) 1 calc R U P . .
H46L H -0.015906 0.534685 0.111062 0.324 Uiso 0.443(8) 1 calc R U P . .
N15 N -0.0668(6) 0.5517(5) 0.1327(4) 0.216(4) Uani 0.443(8) 1 d D . P . .
O51 O -0.0358(6) 0.6329(5) 0.1486(4) 0.216(4) Uani 0.443(8) 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C18 1.350(6) . ?
C1 O1 1.360(5) . ?
C1 C2 1.391(6) . ?
C2 O2 1.345(5) . ?
C2 C3 1.376(6) . ?
C3 C4 1.408(6) . ?
C4 C17 1.405(5) . ?
C4 C5 1.447(6) . ?
C5 C6 1.415(6) . ?
C5 C10 1.423(6) . ?
C6 C7 1.353(7) . ?
C7 O5 1.353(5) . ?
C7 C8 1.391(7) . ?
C8 O6 1.345(5) . ?
C8 C9 1.369(7) . ?
C9 C10 1.418(6) . ?
C10 C11 1.459(6) . ?
C11 C12 1.398(6) . ?
C11 C16 1.408(6) . ?
C12 C13 1.355(6) . ?
C13 O9 1.357(6) . ?
C13 C14 1.396(6) . ?
C14 O10 1.355(5) . ?
C14 C15 1.366(6) . ?
C15 C16 1.418(6) . ?
C16 C17 1.473(6) . ?
C17 C18 1.416(6) . ?
C19 C20 1.361(6) . ?
C19 C28 1.456(6) . ?
C19 C29 1.483(7) . ?
C20 O7 1.366(5) . ?
C20 C21 1.424(7) . ?
C21 C22 1.329(7) . ?
C21 O8 1.337(6) . ?
C22 C23 1.409(7) . ?
C23 C24 1.395(7) . ?
C23 C28 1.415(7) . ?
C24 C25 1.333(8) . ?
C25 C26 1.355(8) . ?
C26 C27 1.392(7) . ?
C27 C28 1.420(6) . ?
C29 C30 1.357(7) . ?
C29 C34 1.379(7) . ?
C30 C31 1.389(7) . ?
C31 C32 1.390(7) . ?
C32 C33 1.391(7) . ?
C32 C35 1.467(7) . ?
C33 C34 1.354(7) . ?
C35 C36 1.368(6) . ?
C35 C40 1.395(8) . ?
C36 C37 1.383(7) . ?
C37 C38 1.378(7) . ?
C38 C39 1.403(8) . ?
C38 C41 1.474(7) . ?
C39 C40 1.349(9) . ?
C41 C42 1.346(6) . ?
C41 C50 1.447(7) . ?
C42 O15 1.354(5) . ?
C42 C43 1.411(7) . ?
C43 C44 1.343(7) . ?
C43 O16 1.356(6) . ?
C44 C45 1.437(8) . ?
C45 C50 1.378(8) . ?
C45 C46 1.442(9) . ?
C46 C47 1.348(12) . ?
C47 C48 1.427(13) . ?
C48 C49 1.330(10) . ?
C49 C50 1.428(8) . ?
C51 C68 1.348(6) . ?
C51 O13 1.372(5) . ?
C51 C52 1.408(7) . ?
C52 C53 1.347(6) . ?
C52 O14 1.357(5) . ?
C53 C54 1.414(6) . ?
C54 C67 1.413(6) . ?
C54 C55 1.469(5) . ?
C55 C56 1.393(6) . ?
C55 C60 1.427(5) . ?
C56 C57 1.362(6) . ?
C57 O17 1.356(5) . ?
C57 C58 1.397(6) . ?
C58 O18 1.343(5) . ?
C58 C59 1.377(6) . ?
C59 C60 1.415(5) . ?
C60 C61 1.455(5) . ?
C61 C66 1.403(5) . ?
C61 C62 1.410(5) . ?
C62 C63 1.356(5) . ?
C63 O21 1.364(5) . ?
C63 C64 1.404(6) . ?
C64 C65 1.342(6) . ?
C64 O22 1.362(5) . ?
C65 C66 1.426(6) . ?
C66 C67 1.451(6) . ?
C67 C68 1.436(5) . ?
C69 C70 1.379(6) . ?
C69 C78 1.430(6) . ?
C69 C79 1.461(6) . ?
C70 O23 1.343(5) . ?
C70 C71 1.408(6) . ?
C71 O24 1.348(5) . ?
C71 C72 1.364(6) . ?
C72 C73 1.426(7) . ?
C73 C78 1.425(6) . ?
C73 C74 1.432(7) . ?
C74 C75 1.333(8) . ?
C75 C76 1.393(9) . ?
C76 C77 1.379(7) . ?
C77 C78 1.367(7) . ?
C79 C84 1.394(6) . ?
C79 C80 1.395(6) . ?
C80 C81 1.373(6) . ?
C81 C82 1.372(6) . ?
C82 C83 1.365(6) . ?
C82 C85 1.478(6) . ?
C83 C84 1.364(6) . ?
C85 C90 1.350(6) . ?
C85 C86 1.353(6) . ?
C86 C87 1.371(7) . ?
C87 C88 1.374(6) . ?
C88 C89 1.364(6) . ?
C88 C91 1.461(6) . ?
C89 C90 1.377(7) . ?
C91 C92 1.355(6) . ?
C91 C100 1.453(6) . ?
C92 O3 1.361(5) . ?
C92 C93 1.406(6) . ?
C93 O4 1.349(5) . ?
C93 C94 1.366(6) . ?
C94 C95 1.398(6) . ?
C95 C100 1.403(6) . ?
C95 C96 1.442(7) . ?
C96 C97 1.326(8) . ?
C97 C98 1.376(8) . ?
C98 C99 1.376(7) . ?
C99 C100 1.422(6) . ?
C101 C102 1.378(6) . ?
C101 C110 1.411(6) . ?
C101 C111 1.481(6) . ?
C102 O11 1.334(5) . ?
C102 C103 1.407(7) . ?
C103 O12 1.348(6) . ?
C103 C104 1.379(7) . ?
C104 C105 1.394(8) . ?
C105 C110 1.413(8) . ?
C105 C106 1.459(9) . ?
C106 C107 1.391(11) . ?
C107 C108 1.310(11) . ?
C108 C109 1.305(9) . ?
C109 C110 1.413(8) . ?
C111 C112 1.340(7) . ?
C111 C116 1.364(8) . ?
C112 C113 1.433(8) . ?
C113 C114 1.301(7) . ?
C114 C115 1.374(7) . ?
C114 C117 1.482(6) . ?
C115 C116 1.368(9) . ?
C117 C118 1.328(8) . ?
C117 C122 1.380(7) . ?
C118 C119 1.357(8) . ?
C119 C120 1.329(7) . ?
C120 C121 1.336(7) . ?
C120 C123 1.468(6) . ?
C121 C122 1.361(8) . ?
C123 C124 1.374(6) . ?
C123 C132 1.443(6) . ?
C124 O19 1.349(5) . ?
C124 C125 1.396(6) . ?
C125 C126 1.344(6) . ?
C125 O20 1.364(5) . ?
C126 C127 1.418(6) . ?
C127 C132 1.409(6) . ?
C127 C128 1.419(6) . ?
C128 C129 1.374(7) . ?
C129 C130 1.360(7) . ?
C130 C131 1.384(6) . ?
C131 C132 1.428(6) . ?
O1 B1 1.477(6) . ?
O2 B1 1.482(6) . ?
O3 B1 1.476(6) . ?
O4 B1 1.481(6) . ?
O5 B2 1.463(9) . ?
O6 B2 1.455(8) . ?
O7 B2 1.523(7) . ?
O8 B2 1.489(8) . ?
O9 B3 1.474(7) . ?
O10 B3 1.495(7) . ?
O11 B3 1.494(6) . ?
O12 B3 1.471(8) . ?
O13 B4 1.482(8) . ?
O14 B4 1.466(7) . ?
O15 B4 1.493(7) . ?
O16 B4 1.466(7) . ?
O17 B5 1.452(6) . ?
O18 B5 1.487(6) . ?
O19 B5 1.513(6) . ?
O20 B5 1.469(7) . ?
O21 B6 1.488(6) . ?
O22 B6 1.426(7) . ?
O23 B6 1.505(7) . ?
O24 B6 1.511(6) . ?
C133 C150 1.365(7) . ?
C133 C134 1.386(7) . ?
C133 O25 1.388(6) . ?
C134 C135 1.349(7) . ?
C134 O26 1.350(6) . ?
C135 C136 1.381(6) . ?
C136 C149 1.432(6) . ?
C136 C137 1.455(6) . ?
C137 C142 1.408(6) . ?
C137 C138 1.434(7) . ?
C138 C139 1.372(7) . ?
C139 O29 1.364(6) . ?
C139 C140 1.383(7) . ?
C140 C141 1.328(7) . ?
C140 O30 1.344(6) . ?
C141 C142 1.416(6) . ?
C142 C143 1.454(6) . ?
C143 C144 1.402(6) . ?
C143 C148 1.422(6) . ?
C144 C145 1.351(6) . ?
C145 O33 1.351(5) . ?
C145 C146 1.394(6) . ?
C146 C147 1.350(6) . ?
C146 O34 1.380(5) . ?
C147 C148 1.413(6) . ?
C148 C149 1.455(6) . ?
C149 C150 1.398(6) . ?
C151 C152 1.381(7) . ?
C151 C161 1.435(7) . ?
C151 C160 1.465(6) . ?
C152 O27 1.350(6) . ?
C152 C153 1.428(7) . ?
C153 O28 1.342(6) . ?
C153 C154 1.363(8) . ?
C154 C155 1.413(8) . ?
C155 C156 1.397(7) . ?
C155 C160 1.445(7) . ?
C156 C157 1.348(8) . ?
C157 C158 1.374(8) . ?
C158 C159 1.377(7) . ?
C159 C160 1.399(7) . ?
C161 C162 1.396(7) . ?
C161 C166 1.411(8) . ?
C162 C163 1.418(7) . ?
C163 C164 1.363(7) . ?
C164 C165 1.389(7) . ?
C164 C167 1.499(8) . ?
C165 C166 1.389(8) . ?
C167 C172 1.362(8) . ?
C167 C168 1.391(7) . ?
C168 C169 1.397(8) . ?
C169 C170 1.386(7) . ?
C170 C171 1.313(8) . ?
C170 C173 1.485(7) . ?
C171 C172 1.398(9) . ?
C173 C174 1.349(6) . ?
C173 C182 1.458(7) . ?
C174 O37 1.356(5) . ?
C174 C175 1.408(7) . ?
C175 C176 1.357(7) . ?
C175 O38 1.359(5) . ?
C176 C177 1.427(8) . ?
C177 C178 1.393(8) . ?
C177 C182 1.424(8) . ?
C178 C179 1.333(11) . ?
C179 C180 1.346(11) . ?
C180 C181 1.401(11) . ?
C181 C182 1.414(7) . ?
C183 O39 1.343(5) . ?
C183 C200 1.367(6) . ?
C183 C184 1.399(7) . ?
C184 C185 1.353(6) . ?
C184 O40 1.374(5) . ?
C185 C186 1.434(5) . ?
C186 C199 1.399(6) . ?
C186 C187 1.449(5) . ?
C187 C188 1.416(6) . ?
C187 C192 1.423(5) . ?
C188 C189 1.354(6) . ?
C189 O41 1.354(5) . ?
C189 C190 1.408(5) . ?
C190 C191 1.350(5) . ?
C190 O42 1.354(5) . ?
C191 C192 1.404(5) . ?
C192 C193 1.459(5) . ?
C193 C198 1.411(5) . ?
C193 C194 1.420(5) . ?
C194 C195 1.354(6) . ?
C195 O45 1.367(5) . ?
C195 C196 1.384(6) . ?
C196 C197 1.355(6) . ?
C196 O46 1.383(5) . ?
C197 C198 1.427(6) . ?
C198 C199 1.474(5) . ?
C199 C200 1.410(6) . ?
C201 C202 1.355(6) . ?
C201 C210 1.439(5) . ?
C201 C211 1.498(5) . ?
C202 O43 1.353(5) . ?
C202 C203 1.427(6) . ?
C203 C204 1.343(6) . ?
C203 O44 1.352(5) . ?
C204 C205 1.419(6) . ?
C205 C206 1.418(6) . ?
C205 C210 1.435(6) . ?
C206 C207 1.340(7) . ?
C207 C208 1.375(7) . ?
C208 C209 1.386(6) . ?
C209 C210 1.410(6) . ?
C211 C212 1.372(5) . ?
C211 C216 1.383(6) . ?
C212 C213 1.365(6) . ?
C213 C214 1.401(6) . ?
C214 C215 1.404(6) . ?
C214 C217 1.469(5) . ?
C215 C216 1.362(6) . ?
C217 C222 1.376(6) . ?
C217 C218 1.386(6) . ?
C218 C219 1.362(6) . ?
C219 C220 1.388(6) . ?
C220 C221 1.324(6) . ?
C220 C223 1.486(5) . ?
C221 C222 1.381(7) . ?
C223 C224 1.357(6) . ?
C223 C232 1.435(6) . ?
C224 O35 1.329(5) . ?
C224 C225 1.452(6) . ?
C225 O36 1.315(5) . ?
C225 C226 1.338(6) . ?
C226 C227 1.406(6) . ?
C227 C228 1.422(6) . ?
C227 C232 1.448(6) . ?
C228 C229 1.319(7) . ?
C229 C230 1.380(8) . ?
C230 C231 1.399(7) . ?
C231 C232 1.388(6) . ?
C233 C234 1.391(8) . ?
C233 C242 1.424(8) . ?
C233 C243 1.456(8) . ?
C234 C235 1.344(8) . ?
C234 O47 1.355(5) . ?
C235 O48 1.370(6) . ?
C235 C236 1.413(8) . ?
C236 C237 1.445(10) . ?
C237 C242 1.384(9) . ?
C237 C238 1.458(9) . ?
C238 C239 1.412(15) . ?
C239 C240 1.432(15) . ?
C240 C241 1.347(12) . ?
C241 C242 1.435(9) . ?
C243 C248 1.383(8) . ?
C243 C244 1.391(9) . ?
C244 C245 1.366(10) . ?
C245 C246 1.392(9) . ?
C246 C247 1.395(9) . ?
C246 C249 1.417(9) . ?
C247 C248 1.371(9) . ?
C249 C254 1.324(9) . ?
C249 C250 1.427(10) . ?
C250 C251 1.432(10) . ?
C251 C252 1.414(10) . ?
C252 C253 1.332(10) . ?
C252 C255 1.436(9) . ?
C253 C254 1.391(11) . ?
C255 C256 1.361(8) . ?
C255 C264 1.424(8) . ?
C256 O31 1.362(6) . ?
C256 C257 1.415(9) . ?
C257 O32 1.341(8) . ?
C257 C258 1.341(8) . ?
C258 C259 1.374(11) . ?
C259 C260 1.391(9) . ?
C259 C264 1.434(11) . ?
C260 C261 1.357(13) . ?
C261 C262 1.323(13) . ?
C262 C263 1.380(10) . ?
C263 C264 1.396(9) . ?
O25 B7 1.477(8) . ?
O26 B7 1.445(9) . ?
O27 B7 1.507(8) . ?
O28 B7 1.479(8) . ?
O29 B8 1.493(9) . ?
O30 B8 1.461(8) . ?
O31 B8 1.492(9) . ?
O32 B8 1.440(9) . ?
O33 B9 1.468(6) . ?
O34 B9 1.441(6) . ?
O35 B9 1.484(6) . ?
O36 B9 1.524(6) . ?
O37 B10 1.480(6) . ?
O38 B10 1.471(7) . ?
O39 B10 1.481(7) . ?
O40 B10 1.473(8) . ?
O41 B11 1.469(6) . ?
O42 B11 1.498(6) . ?
O43 B11 1.487(6) . ?
O44 B11 1.486(6) . ?
O45 B12 1.502(7) . ?
O46 B12 1.486(7) . ?
O47 B12 1.472(8) . ?
O48 B12 1.476(7) . ?
C265 N1 1.461(9) . ?
C265 C266 1.540(9) . ?
C266 C267 1.509(9) . ?
C267 C268 1.550(10) . ?
C269 C270 1.483(9) . ?
C269 N1 1.489(8) . ?
C270 C271 1.482(10) . ?
C271 C272 1.462(11) . ?
C273 C274 1.459(10) . ?
C273 N1 1.553(8) . ?
C274 C275 1.528(10) . ?
C275 C276 1.462(13) . ?
C277 C278 1.477(11) . ?
C277 N1 1.555(8) . ?
C278 C279 1.555(12) . ?
C279 C280 1.470(13) . ?
C281 N2 1.522(6) . ?
C281 C282 1.542(7) . ?
C282 C283 1.512(8) . ?
C283 C284 1.541(10) . ?
C285 C286 1.488(7) . ?
C285 N2 1.503(6) . ?
C286 C287 1.512(8) . ?
C287 C288 1.407(10) . ?
C289 C290 1.500(6) . ?
C289 N2 1.522(6) . ?
C290 C291 1.510(7) . ?
C291 C292 1.528(7) . ?
C293 C294 1.513(8) . ?
C293 N2 1.526(6) . ?
C294 C295 1.463(8) . ?
C295 C296 1.517(10) . ?
C297 C298 1.517(7) . ?
C297 N3 1.550(7) . ?
C298 C299 1.504(8) . ?
C299 C300 1.527(9) . ?
C301 N3 1.433(8) . ?
C301 C302 1.599(10) . ?
C302 C303 1.450(10) . ?
C303 C304 1.527(12) . ?
C305 C306 1.440(8) . ?
C305 N3 1.656(8) . ?
C306 C307 1.463(10) . ?
C307 C308 1.362(10) . ?
C309 C310 1.494(8) . ?
C309 N3 1.537(6) . ?
C310 C311 1.499(8) . ?
C311 C312 1.492(9) . ?
C313 C314 1.503(8) . ?
C313 N4 1.508(8) . ?
C314 C315 1.502(9) . ?
C315 C316 1.523(11) . ?
C317 N4 1.492(8) . ?
C317 C318 1.515(12) . ?
C318 C319 1.461(13) . ?
C319 C320 1.611(18) . ?
C321 C322 1.436(10) . ?
C321 N4 1.519(8) . ?
C322 C323 1.474(10) . ?
C323 C324 1.506(10) . ?
C325 C326 1.516(8) . ?
C325 N4 1.531(7) . ?
C326 C327 1.505(8) . ?
C327 C328 1.544(10) . ?
C329 C330 1.471(9) . ?
C329 N5 1.531(8) . ?
C330 C331 1.510(11) . ?
C331 C332 1.468(11) . ?
C333 N5 1.476(9) . ?
C333 C334 1.534(10) . ?
C334 C335 1.442(10) . ?
C335 C336 1.518(12) . ?
C337 N5 1.488(7) . ?
C337 C338 1.508(8) . ?
C338 C339 1.471(9) . ?
C339 C340 1.532(10) . ?
C341 C342 1.505(10) . ?
C341 N5 1.513(8) . ?
C342 C343 1.497(10) . ?
C343 C344 1.443(11) . ?
C345 N6 1.486(9) . ?
C345 C346 1.509(11) . ?
C346 C347 1.495(14) . ?
C347 C348 1.472(15) . ?
C349 C350 1.542(10) . ?
C349 N6 1.563(9) . ?
C350 C351 1.554(12) . ?
C351 C352 1.562(12) . ?
C353 N6 1.489(9) . ?
C353 C354 1.517(10) . ?
C354 C355 1.561(10) . ?
C355 C356 1.499(11) . ?
C357 N6 1.515(9) . ?
C357 C358 1.516(11) . ?
C358 C359 1.490(13) . ?
C359 C360 1.440(14) . ?
C361 C362 1.437(14) . ?
C361 N7 1.486(12) . ?
C362 C363 1.450(15) . ?
C363 C364 1.580(19) . ?
C365 C366 1.491(14) . ?
C365 N7 1.538(11) . ?
C366 C367 1.520(16) . ?
C367 C368 1.510(19) . ?
C369 N7 1.520(12) . ?
C369 C370 1.580(14) . ?
C370 C371 1.551(15) . ?
C371 C372 1.472(16) . ?
C373 N7 1.491(12) . ?
C373 C374 1.574(15) . ?
C374 C375 1.502(15) . ?
C375 C376 1.561(16) . ?
C377 C378 1.453(14) . ?
C377 N8 1.550(16) . ?
C378 C379 1.455(14) . ?
C379 C380 1.440(15) . ?
C381 C382 1.472(14) . ?
C381 N8 1.514(13) . ?
C382 C383 1.466(13) . ?
C383 C384 1.477(15) . ?
C385 C386 1.533(15) . ?
C385 N8 1.555(14) . ?
C386 C387 1.513(14) . ?
C387 C388 1.512(16) . ?
C389 N8 1.496(12) . ?
C389 C390 1.501(14) . ?
C390 C391 1.514(16) . ?
C391 C392 1.486(15) . ?
C393 N9 1.506(6) . ?
C393 C394 1.524(7) . ?
C394 C395 1.477(8) . ?
C395 C396 1.516(9) . ?
C397 C398 1.480(7) . ?
C397 N9 1.506(6) . ?
C398 C399 1.527(8) . ?
C399 C400 1.487(9) . ?
C401 C402 1.496(8) . ?
C401 N9 1.517(6) . ?
C402 C403 1.489(8) . ?
C403 C404 1.525(9) . ?
C405 C406 1.495(8) . ?
C405 N9 1.528(6) . ?
C406 C407 1.539(9) . ?
C407 C408 1.541(12) . ?
C409 C410 1.465(17) . ?
C409 N10 1.527(16) . ?
C410 C411 1.512(17) . ?
C411 C412 1.483(17) . ?
C413 N10 1.504(17) . ?
C413 C414 1.527(17) . ?
C414 C415 1.544(18) . ?
C415 C416 1.458(17) . ?
C417 C418 1.500(18) . ?
C417 N10 1.534(17) . ?
C418 C419 1.444(17) . ?
C419 C420 1.483(18) . ?
C421 N10 1.506(16) . ?
C421 C422 1.522(17) . ?
C422 C423 1.511(17) . ?
C423 C424 1.525(17) . ?
C425 N11 1.501(15) . ?
C425 C426 1.521(15) . ?
C426 C427 1.536(15) . ?
C427 C428 1.512(15) . ?
C429 C430 1.529(15) . ?
C429 N11 1.566(15) . ?
C430 C431 1.534(15) . ?
C431 C432 1.504(15) . ?
C433 N11 1.543(15) . ?
C433 C434 1.546(15) . ?
C434 C435 1.538(15) . ?
C435 C436 1.513(15) . ?
C437 C438 1.488(16) . ?
C437 N11 1.516(15) . ?
C438 C439 1.502(15) . ?
C439 C440 1.496(15) . ?
C441 C442 1.499(15) . ?
C441 N12 1.500(13) . ?
C442 C443 1.540(14) . ?
C443 C444 1.525(15) . ?
C445 C446 1.501(14) . ?
C445 N12 1.548(13) . ?
C446 C447 1.528(15) . ?
C447 C448 1.488(16) . ?
C449 C450 1.519(15) . ?
C449 N12 1.519(14) . ?
C450 C451 1.527(15) . ?
C451 C452 1.511(15) . ?
C453 C454 1.514(16) . ?
C453 N12 1.536(14) . ?
C454 C455 1.494(15) . ?
C455 C456 1.500(15) . ?
C457 O49 1.169(15) . ?
C457 N13 1.368(17) . ?
C458 N13 1.475(17) . ?
C459 N13 1.374(15) . ?
C460 O50 1.227(16) . ?
C460 N14 1.398(13) . ?
C461 N14 1.469(13) . ?
C462 N14 1.449(11) . ?
C463 O51 1.233(14) . ?
C463 N15 1.386(14) . ?
C464 N15 1.522(15) . ?
C465 N15 1.429(14) . ?

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
C18 C1 O1 128.9(4) . . ?
C18 C1 C2 121.0(4) . . ?
O1 C1 C2 110.1(4) . . ?
O2 C2 C3 128.3(4) . . ?
O2 C2 C1 111.3(4) . . ?
C3 C2 C1 120.4(4) . . ?
C2 C3 C4 119.9(4) . . ?
C17 C4 C3 119.3(4) . . ?
C17 C4 C5 120.4(4) . . ?
C3 C4 C5 120.3(4) . . ?
C6 C5 C10 118.1(4) . . ?
C6 C5 C4 121.9(4) . . ?
C10 C5 C4 120.0(4) . . ?
C7 C6 C5 120.5(5) . . ?
O5 C7 C6 128.7(5) . . ?
O5 C7 C8 109.5(4) . . ?
C6 C7 C8 121.8(4) . . ?
O6 C8 C9 128.7(6) . . ?
O6 C8 C7 111.4(4) . . ?
C9 C8 C7 119.9(5) . . ?
C8 C9 C10 120.1(5) . . ?
C9 C10 C5 119.5(4) . . ?
C9 C10 C11 120.4(4) . . ?
C5 C10 C11 120.1(4) . . ?
C12 C11 C16 119.0(4) . . ?
C12 C11 C10 121.5(4) . . ?
C16 C11 C10 119.5(4) . . ?
C13 C12 C11 121.0(4) . . ?
C12 C13 O9 130.2(4) . . ?
C12 C13 C14 120.2(5) . . ?
O9 C13 C14 109.6(4) . . ?
O10 C14 C15 127.9(4) . . ?
O10 C14 C13 111.0(4) . . ?
C15 C14 C13 121.1(4) . . ?
C14 C15 C16 119.2(4) . . ?
C11 C16 C15 119.5(4) . . ?
C11 C16 C17 120.2(4) . . ?
C15 C16 C17 120.3(4) . . ?
C4 C17 C18 119.1(4) . . ?
C4 C17 C16 119.7(4) . . ?
C18 C17 C16 121.1(4) . . ?
C1 C18 C17 120.2(4) . . ?
C20 C19 C28 115.4(5) . . ?
C20 C19 C29 121.8(4) . . ?
C28 C19 C29 122.7(4) . . ?
C19 C20 O7 125.2(5) . . ?
C19 C20 C21 123.7(4) . . ?
O7 C20 C21 111.0(4) . . ?
C22 C21 O8 130.6(6) . . ?
C22 C21 C20 120.0(4) . . ?
O8 C21 C20 109.4(4) . . ?
C21 C22 C23 121.0(5) . . ?
C24 C23 C22 122.5(5) . . ?
C24 C23 C28 118.5(4) . . ?
C22 C23 C28 119.0(4) . . ?
C25 C24 C23 122.2(6) . . ?
C24 C25 C26 121.2(5) . . ?
C25 C26 C27 120.1(5) . . ?
C26 C27 C28 120.0(6) . . ?
C23 C28 C27 117.9(4) . . ?
C23 C28 C19 120.7(4) . . ?
C27 C28 C19 121.4(5) . . ?
C30 C29 C34 117.4(5) . . ?
C30 C29 C19 120.7(4) . . ?
C34 C29 C19 121.9(5) . . ?
C29 C30 C31 120.3(5) . . ?
C30 C31 C32 123.5(5) . . ?
C31 C32 C33 113.7(5) . . ?
C31 C32 C35 122.8(5) . . ?
C33 C32 C35 123.5(4) . . ?
C34 C33 C32 123.2(5) . . ?
C33 C34 C29 121.8(5) . . ?
C36 C35 C40 115.3(5) . . ?
C36 C35 C32 123.1(5) . . ?
C40 C35 C32 121.6(5) . . ?
C35 C36 C37 122.2(5) . . ?
C38 C37 C36 123.1(5) . . ?
C37 C38 C39 113.8(5) . . ?
C37 C38 C41 123.1(4) . . ?
C39 C38 C41 123.1(5) . . ?
C40 C39 C38 123.3(6) . . ?
C39 C40 C35 122.3(6) . . ?
C42 C41 C50 116.4(5) . . ?
C42 C41 C38 120.3(4) . . ?
C50 C41 C38 123.3(4) . . ?
C41 C42 O15 127.5(5) . . ?
C41 C42 C43 123.3(4) . . ?
O15 C42 C43 109.2(4) . . ?
C44 C43 O16 127.4(5) . . ?
C44 C43 C42 121.5(5) . . ?
O16 C43 C42 111.0(4) . . ?
C43 C44 C45 117.3(6) . . ?
C50 C45 C44 121.2(5) . . ?
C50 C45 C46 120.1(6) . . ?
C44 C45 C46 118.6(7) . . ?
C47 C46 C45 119.6(8) . . ?
C46 C47 C48 120.9(7) . . ?
C49 C48 C47 118.6(8) . . ?
C48 C49 C50 123.3(8) . . ?
C45 C50 C49 117.3(5) . . ?
C45 C50 C41 120.3(5) . . ?
C49 C50 C41 122.4(6) . . ?
C68 C51 O13 127.2(5) . . ?
C68 C51 C52 123.0(4) . . ?
O13 C51 C52 109.8(4) . . ?
C53 C52 O14 130.6(5) . . ?
C53 C52 C51 119.1(4) . . ?
O14 C52 C51 110.2(4) . . ?
C52 C53 C54 121.1(4) . . ?
C67 C54 C53 119.3(3) . . ?
C67 C54 C55 119.8(3) . . ?
C53 C54 C55 120.9(4) . . ?
C56 C55 C60 119.9(3) . . ?
C56 C55 C54 121.0(4) . . ?
C60 C55 C54 119.2(3) . . ?
C57 C56 C55 120.3(4) . . ?
O17 C57 C56 129.5(4) . . ?
O17 C57 C58 109.6(3) . . ?
C56 C57 C58 120.9(4) . . ?
O18 C58 C59 128.0(4) . . ?
O18 C58 C57 111.4(4) . . ?
C59 C58 C57 120.6(4) . . ?
C58 C59 C60 119.7(4) . . ?
C59 C60 C55 118.6(3) . . ?
C59 C60 C61 121.2(4) . . ?
C55 C60 C61 120.2(3) . . ?
C66 C61 C62 119.8(4) . . ?
C66 C61 C60 119.9(4) . . ?
C62 C61 C60 120.3(3) . . ?
C63 C62 C61 119.5(4) . . ?
C62 C63 O21 128.4(4) . . ?
C62 C63 C64 120.8(4) . . ?
O21 C63 C64 110.8(4) . . ?
C65 C64 O22 129.5(4) . . ?
C65 C64 C63 121.3(4) . . ?
O22 C64 C63 109.1(4) . . ?
C64 C65 C66 119.5(4) . . ?
C61 C66 C65 118.9(4) . . ?
C61 C66 C67 120.5(4) . . ?
C65 C66 C67 120.6(3) . . ?
C54 C67 C68 118.8(4) . . ?
C54 C67 C66 120.1(3) . . ?
C68 C67 C66 121.0(4) . . ?
C51 C68 C67 118.6(4) . . ?
C70 C69 C78 117.1(4) . . ?
C70 C69 C79 122.0(4) . . ?
C78 C69 C79 120.8(4) . . ?
O23 C70 C69 126.2(4) . . ?
O23 C70 C71 110.4(4) . . ?
C69 C70 C71 123.4(4) . . ?
O24 C71 C72 128.7(4) . . ?
O24 C71 C70 110.6(4) . . ?
C72 C71 C70 120.7(4) . . ?
C71 C72 C73 118.3(4) . . ?
C78 C73 C72 121.1(4) . . ?
C78 C73 C74 118.3(5) . . ?
C72 C73 C74 120.6(5) . . ?
C75 C74 C73 120.1(6) . . ?
C74 C75 C76 122.2(5) . . ?
C77 C76 C75 118.0(6) . . ?
C78 C77 C76 123.0(6) . . ?
C77 C78 C73 118.2(4) . . ?
C77 C78 C69 122.4(4) . . ?
C73 C78 C69 119.4(4) . . ?
C84 C79 C80 116.0(4) . . ?
C84 C79 C69 123.1(4) . . ?
C80 C79 C69 120.8(4) . . ?
C81 C80 C79 120.6(4) . . ?
C82 C81 C80 122.6(4) . . ?
C83 C82 C81 116.7(4) . . ?
C83 C82 C85 121.4(4) . . ?
C81 C82 C85 121.8(4) . . ?
C84 C83 C82 122.2(4) . . ?
C83 C84 C79 121.8(4) . . ?
C90 C85 C86 115.6(4) . . ?
C90 C85 C82 122.8(4) . . ?
C86 C85 C82 121.5(4) . . ?
C85 C86 C87 122.6(4) . . ?
C86 C87 C88 122.4(4) . . ?
C89 C88 C87 114.3(4) . . ?
C89 C88 C91 125.6(4) . . ?
C87 C88 C91 120.1(4) . . ?
C88 C89 C90 122.7(4) . . ?
C85 C90 C89 122.3(4) . . ?
C92 C91 C100 116.6(4) . . ?
C92 C91 C88 120.5(4) . . ?
C100 C91 C88 122.9(4) . . ?
C91 C92 O3 126.5(4) . . ?
C91 C92 C93 123.1(4) . . ?
O3 C92 C93 110.3(4) . . ?
O4 C93 C94 129.9(4) . . ?
O4 C93 C92 109.8(4) . . ?
C94 C93 C92 120.3(4) . . ?
C93 C94 C95 119.5(4) . . ?
C94 C95 C100 120.3(4) . . ?
C94 C95 C96 122.7(5) . . ?
C100 C95 C96 117.1(5) . . ?
C97 C96 C95 122.1(5) . . ?
C96 C97 C98 120.8(5) . . ?
C97 C98 C99 120.6(5) . . ?
C98 C99 C100 120.1(5) . . ?
C95 C100 C99 119.2(4) . . ?
C95 C100 C91 120.1(4) . . ?
C99 C100 C91 120.7(4) . . ?
C102 C101 C110 117.6(4) . . ?
C102 C101 C111 120.8(4) . . ?
C110 C101 C111 121.6(4) . . ?
O11 C102 C101 127.7(4) . . ?
O11 C102 C103 110.5(4) . . ?
C101 C102 C103 121.8(4) . . ?
O12 C103 C104 128.6(5) . . ?
O12 C103 C102 110.3(4) . . ?
C104 C103 C102 121.0(5) . . ?
C103 C104 C105 118.1(5) . . ?
C104 C105 C110 121.0(5) . . ?
C104 C105 C106 121.3(6) . . ?
C110 C105 C106 117.7(6) . . ?
C107 C106 C105 117.8(7) . . ?
C108 C107 C106 122.9(7) . . ?
C109 C108 C107 120.7(8) . . ?
C108 C109 C110 124.0(7) . . ?
C101 C110 C109 122.7(5) . . ?
C101 C110 C105 120.3(5) . . ?
C109 C110 C105 117.0(5) . . ?
C112 C111 C116 114.6(5) . . ?
C112 C111 C101 122.2(5) . . ?
C116 C111 C101 123.0(4) . . ?
C111 C112 C113 120.0(5) . . ?
C114 C113 C112 124.1(5) . . ?
C113 C114 C115 116.3(5) . . ?
C113 C114 C117 123.4(4) . . ?
C115 C114 C117 120.3(5) . . ?
C116 C115 C114 119.3(6) . . ?
C111 C116 C115 125.3(5) . . ?
C118 C117 C122 113.9(5) . . ?
C118 C117 C114 123.2(4) . . ?
C122 C117 C114 122.2(5) . . ?
C117 C118 C119 122.9(5) . . ?
C120 C119 C118 124.2(5) . . ?
C119 C120 C121 113.1(5) . . ?
C119 C120 C123 122.3(4) . . ?
C121 C120 C123 124.3(4) . . ?
C120 C121 C122 124.4(5) . . ?
C121 C122 C117 120.8(6) . . ?
C124 C123 C132 116.0(4) . . ?
C124 C123 C120 121.6(4) . . ?
C132 C123 C120 122.3(4) . . ?
O19 C124 C123 125.8(4) . . ?
O19 C124 C125 111.4(4) . . ?
C123 C124 C125 122.8(4) . . ?
C126 C125 O20 128.4(5) . . ?
C126 C125 C124 122.1(4) . . ?
O20 C125 C124 109.5(4) . . ?
C125 C126 C127 118.3(4) . . ?
C132 C127 C126 120.3(4) . . ?
C132 C127 C128 118.6(4) . . ?
C126 C127 C128 121.1(5) . . ?
C129 C128 C127 121.7(5) . . ?
C130 C129 C128 119.6(5) . . ?
C129 C130 C131 121.4(5) . . ?
C130 C131 C132 120.6(5) . . ?
C127 C132 C131 118.0(4) . . ?
C127 C132 C123 120.4(4) . . ?
C131 C132 C123 121.6(4) . . ?
C1 O1 B1 106.7(3) . . ?
C2 O2 B1 106.6(3) . . ?
C92 O3 B1 106.7(3) . . ?
C93 O4 B1 107.5(3) . . ?
C7 O5 B2 106.7(4) . . ?
C8 O6 B2 106.2(5) . . ?
C20 O7 B2 106.6(4) . . ?
C21 O8 B2 109.9(4) . . ?
C13 O9 B3 108.4(4) . . ?
C14 O10 B3 107.1(4) . . ?
C102 O11 B3 107.3(4) . . ?
C103 O12 B3 107.4(4) . . ?
C51 O13 B4 106.8(4) . . ?
C52 O14 B4 107.7(4) . . ?
C42 O15 B4 107.8(4) . . ?
C43 O16 B4 107.4(4) . . ?
C57 O17 B5 107.3(3) . . ?
C58 O18 B5 105.8(3) . . ?
C124 O19 B5 106.6(4) . . ?
C125 O20 B5 108.4(4) . . ?
C63 O21 B6 105.1(4) . . ?
C64 O22 B6 108.0(3) . . ?
C70 O23 B6 108.3(3) . . ?
C71 O24 B6 107.7(4) . . ?
O3 B1 O1 111.0(4) . . ?
O3 B1 O4 104.3(4) . . ?
O1 B1 O4 113.9(4) . . ?
O3 B1 O2 111.2(4) . . ?
O1 B1 O2 104.9(4) . . ?
O4 B1 O2 111.6(4) . . ?
O6 B2 O5 106.2(4) . . ?
O6 B2 O8 112.7(6) . . ?
O5 B2 O8 112.3(6) . . ?
O6 B2 O7 111.4(5) . . ?
O5 B2 O7 111.4(6) . . ?
O8 B2 O7 103.0(4) . . ?
O12 B3 O9 114.4(5) . . ?
O12 B3 O11 104.4(4) . . ?
O9 B3 O11 111.2(4) . . ?
O12 B3 O10 112.5(4) . . ?
O9 B3 O10 103.9(4) . . ?
O11 B3 O10 110.6(5) . . ?
O16 B4 O14 112.9(5) . . ?
O16 B4 O13 111.4(5) . . ?
O14 B4 O13 105.2(4) . . ?
O16 B4 O15 104.6(4) . . ?
O14 B4 O15 112.5(5) . . ?
O13 B4 O15 110.3(5) . . ?
O17 B5 O20 113.3(4) . . ?
O17 B5 O18 105.7(4) . . ?
O20 B5 O18 113.5(4) . . ?
O17 B5 O19 110.9(4) . . ?
O20 B5 O19 103.7(4) . . ?
O18 B5 O19 110.0(4) . . ?
O22 B6 O21 106.6(4) . . ?
O22 B6 O23 113.1(4) . . ?
O21 B6 O23 109.8(4) . . ?
O22 B6 O24 114.7(5) . . ?
O21 B6 O24 110.2(4) . . ?
O23 B6 O24 102.4(4) . . ?
C150 C133 C134 122.4(5) . . ?
C150 C133 O25 126.1(6) . . ?
C134 C133 O25 111.4(5) . . ?
C135 C134 O26 131.7(5) . . ?
C135 C134 C133 119.4(5) . . ?
O26 C134 C133 108.9(5) . . ?
C134 C135 C136 121.5(5) . . ?
C135 C136 C149 118.8(4) . . ?
C135 C136 C137 122.4(4) . . ?
C149 C136 C137 118.8(4) . . ?
C142 C137 C138 118.3(4) . . ?
C142 C137 C136 121.3(4) . . ?
C138 C137 C136 120.4(5) . . ?
C139 C138 C137 118.6(5) . . ?
O29 C139 C138 125.9(6) . . ?
O29 C139 C140 112.0(5) . . ?
C138 C139 C140 122.2(5) . . ?
C141 C140 O30 129.9(5) . . ?
C141 C140 C139 120.4(5) . . ?
O30 C140 C139 109.8(5) . . ?
C140 C141 C142 121.1(5) . . ?
C137 C142 C141 119.5(4) . . ?
C137 C142 C143 119.7(4) . . ?
C141 C142 C143 120.7(4) . . ?
C144 C143 C148 119.0(4) . . ?
C144 C143 C142 121.0(4) . . ?
C148 C143 C142 120.0(4) . . ?
C145 C144 C143 120.6(4) . . ?
C144 C145 O33 129.5(4) . . ?
C144 C145 C146 120.0(4) . . ?
O33 C145 C146 110.5(4) . . ?
C147 C146 O34 128.2(4) . . ?
C147 C146 C145 122.3(4) . . ?
O34 C146 C145 109.5(4) . . ?
C146 C147 C148 119.0(4) . . ?
C147 C148 C143 119.1(4) . . ?
C147 C148 C149 120.9(4) . . ?
C143 C148 C149 120.0(4) . . ?
C150 C149 C136 119.2(4) . . ?
C150 C149 C148 120.6(4) . . ?
C136 C149 C148 120.1(4) . . ?
C133 C150 C149 118.6(5) . . ?
C152 C151 C161 120.9(4) . . ?
C152 C151 C160 115.5(5) . . ?
C161 C151 C160 123.6(5) . . ?
O27 C152 C151 127.0(5) . . ?
O27 C152 C153 109.6(5) . . ?
C151 C152 C153 123.5(5) . . ?
O28 C153 C154 128.6(6) . . ?
O28 C153 C152 110.0(5) . . ?
C154 C153 C152 121.1(5) . . ?
C153 C154 C155 119.4(5) . . ?
C156 C155 C154 121.9(6) . . ?
C156 C155 C160 118.3(5) . . ?
C154 C155 C160 119.8(4) . . ?
C157 C156 C155 121.8(6) . . ?
C156 C157 C158 121.3(5) . . ?
C157 C158 C159 119.1(5) . . ?
C158 C159 C160 122.3(5) . . ?
C159 C160 C155 117.2(4) . . ?
C159 C160 C151 122.2(5) . . ?
C155 C160 C151 120.6(5) . . ?
C162 C161 C166 115.4(5) . . ?
C162 C161 C151 122.0(5) . . ?
C166 C161 C151 122.5(5) . . ?
C161 C162 C163 120.7(5) . . ?
C164 C163 C162 122.8(5) . . ?
C163 C164 C165 117.2(5) . . ?
C163 C164 C167 121.2(5) . . ?
C165 C164 C167 121.5(5) . . ?
C164 C165 C166 120.9(5) . . ?
C165 C166 C161 122.9(5) . . ?
C172 C167 C168 113.7(6) . . ?
C172 C167 C164 123.6(5) . . ?
C168 C167 C164 122.6(5) . . ?
C167 C168 C169 122.6(5) . . ?
C170 C169 C168 119.8(5) . . ?
C171 C170 C169 118.5(6) . . ?
C171 C170 C173 121.9(6) . . ?
C169 C170 C173 119.4(5) . . ?
C170 C171 C172 121.0(6) . . ?
C167 C172 C171 124.0(6) . . ?
C174 C173 C182 117.2(5) . . ?
C174 C173 C170 120.3(5) . . ?
C182 C173 C170 122.5(4) . . ?
C173 C174 O37 128.3(5) . . ?
C173 C174 C175 122.0(5) . . ?
O37 C174 C175 109.5(3) . . ?
C176 C175 O38 126.3(5) . . ?
C176 C175 C174 123.1(4) . . ?
O38 C175 C174 110.6(4) . . ?
C175 C176 C177 117.7(5) . . ?
C178 C177 C182 119.6(6) . . ?
C178 C177 C176 120.7(7) . . ?
C182 C177 C176 119.7(5) . . ?
C179 C178 C177 121.5(8) . . ?
C178 C179 C180 120.4(7) . . ?
C179 C180 C181 122.3(7) . . ?
C180 C181 C182 118.4(7) . . ?
C181 C182 C177 117.7(6) . . ?
C181 C182 C173 122.1(6) . . ?
C177 C182 C173 120.2(4) . . ?
O39 C183 C200 129.8(5) . . ?
O39 C183 C184 110.9(4) . . ?
C200 C183 C184 119.3(4) . . ?
C185 C184 O40 127.5(5) . . ?
C185 C184 C183 123.1(4) . . ?
O40 C184 C183 109.3(4) . . ?
C184 C185 C186 118.3(4) . . ?
C199 C186 C185 119.2(4) . . ?
C199 C186 C187 120.9(3) . . ?
C185 C186 C187 119.9(4) . . ?
C188 C187 C192 117.8(4) . . ?
C188 C187 C186 121.8(3) . . ?
C192 C187 C186 120.4(4) . . ?
C189 C188 C187 120.3(4) . . ?
C188 C189 O41 128.5(4) . . ?
C188 C189 C190 121.4(4) . . ?
O41 C189 C190 110.0(4) . . ?
C191 C190 O42 129.1(3) . . ?
C191 C190 C189 120.0(4) . . ?
O42 C190 C189 110.9(3) . . ?
C190 C191 C192 120.4(3) . . ?
C191 C192 C187 120.1(3) . . ?
C191 C192 C193 120.9(3) . . ?
C187 C192 C193 119.0(3) . . ?
C198 C193 C194 119.0(3) . . ?
C198 C193 C192 120.3(3) . . ?
C194 C193 C192 120.7(3) . . ?
C195 C194 C193 119.4(4) . . ?
C194 C195 O45 128.3(4) . . ?
C194 C195 C196 121.0(4) . . ?
O45 C195 C196 110.7(4) . . ?
C197 C196 O46 126.4(4) . . ?
C197 C196 C195 122.6(4) . . ?
O46 C196 C195 111.0(4) . . ?
C196 C197 C198 117.9(4) . . ?
C193 C198 C197 119.9(3) . . ?
C193 C198 C199 120.2(4) . . ?
C197 C198 C199 119.9(4) . . ?
C186 C199 C200 120.2(3) . . ?
C186 C199 C198 119.1(4) . . ?
C200 C199 C198 120.6(4) . . ?
C183 C200 C199 120.0(4) . . ?
C202 C201 C210 117.5(4) . . ?
C202 C201 C211 121.1(3) . . ?
C210 C201 C211 121.4(4) . . ?
O43 C202 C201 128.4(4) . . ?
O43 C202 C203 108.9(4) . . ?
C201 C202 C203 122.6(4) . . ?
C204 C203 O44 128.6(4) . . ?
C204 C203 C202 121.2(4) . . ?
O44 C203 C202 110.2(3) . . ?
C203 C204 C205 119.1(4) . . ?
C206 C205 C204 121.2(4) . . ?
C206 C205 C210 118.8(4) . . ?
C204 C205 C210 120.0(3) . . ?
C207 C206 C205 121.0(5) . . ?
C206 C207 C208 121.6(4) . . ?
C207 C208 C209 120.0(5) . . ?
C208 C209 C210 121.0(5) . . ?
C209 C210 C205 117.6(4) . . ?
C209 C210 C201 122.8(4) . . ?
C205 C210 C201 119.6(4) . . ?
C212 C211 C216 116.5(4) . . ?
C212 C211 C201 122.5(3) . . ?
C216 C211 C201 120.9(3) . . ?
C213 C212 C211 122.0(4) . . ?
C212 C213 C214 122.3(4) . . ?
C213 C214 C215 115.0(4) . . ?
C213 C214 C217 123.3(3) . . ?
C215 C214 C217 121.7(3) . . ?
C216 C215 C214 121.8(4) . . ?
C215 C216 C211 122.2(4) . . ?
C222 C217 C218 113.0(4) . . ?
C222 C217 C214 123.7(4) . . ?
C218 C217 C214 123.1(3) . . ?
C219 C218 C217 124.0(4) . . ?
C218 C219 C220 120.5(4) . . ?
C221 C220 C219 116.4(4) . . ?
C221 C220 C223 122.7(4) . . ?
C219 C220 C223 120.8(4) . . ?
C220 C221 C222 122.5(4) . . ?
C217 C222 C221 122.9(4) . . ?
C224 C223 C232 117.8(4) . . ?
C224 C223 C220 119.8(3) . . ?
C232 C223 C220 122.5(3) . . ?
O35 C224 C223 128.5(4) . . ?
O35 C224 C225 108.7(4) . . ?
C223 C224 C225 122.8(4) . . ?
O36 C225 C226 128.9(4) . . ?
O36 C225 C224 111.0(4) . . ?
C226 C225 C224 120.1(4) . . ?
C225 C226 C227 119.8(4) . . ?
C226 C227 C228 121.9(5) . . ?
C226 C227 C232 120.7(4) . . ?
C228 C227 C232 117.4(4) . . ?
C229 C228 C227 122.3(5) . . ?
C228 C229 C230 121.8(5) . . ?
C229 C230 C231 118.8(5) . . ?
C232 C231 C230 121.9(5) . . ?
C231 C232 C223 123.3(4) . . ?
C231 C232 C227 117.9(4) . . ?
C223 C232 C227 118.8(4) . . ?
C234 C233 C242 115.2(7) . . ?
C234 C233 C243 123.2(5) . . ?
C242 C233 C243 121.6(6) . . ?
C235 C234 O47 108.9(5) . . ?
C235 C234 C233 125.0(5) . . ?
O47 C234 C233 126.1(6) . . ?
C234 C235 O48 114.1(5) . . ?
C234 C235 C236 122.5(6) . . ?
O48 C235 C236 123.4(7) . . ?
C235 C236 C237 113.4(7) . . ?
C242 C237 C236 123.5(6) . . ?
C242 C237 C238 123.9(7) . . ?
C236 C237 C238 112.6(8) . . ?
C239 C238 C237 113.3(9) . . ?
C238 C239 C240 123.8(8) . . ?
C241 C240 C239 119.4(10) . . ?
C240 C241 C242 121.0(10) . . ?
C237 C242 C233 120.3(6) . . ?
C237 C242 C241 118.5(6) . . ?
C233 C242 C241 121.2(7) . . ?
C248 C243 C244 114.3(8) . . ?
C248 C243 C233 122.9(6) . . ?
C244 C243 C233 122.5(6) . . ?
C245 C244 C243 124.2(8) . . ?
C244 C245 C246 121.3(8) . . ?
C245 C246 C247 114.2(8) . . ?
C245 C246 C249 121.6(7) . . ?
C247 C246 C249 123.6(7) . . ?
C248 C247 C246 123.6(7) . . ?
C247 C248 C243 121.8(7) . . ?
C254 C249 C246 122.9(8) . . ?
C254 C249 C250 116.6(8) . . ?
C246 C249 C250 119.9(7) . . ?
C249 C250 C251 120.1(8) . . ?
C252 C251 C250 120.0(8) . . ?
C253 C252 C251 114.4(9) . . ?
C253 C252 C255 125.4(7) . . ?
C251 C252 C255 119.4(7) . . ?
C252 C253 C254 125.5(8) . . ?
C249 C254 C253 121.5(8) . . ?
C256 C255 C264 119.0(7) . . ?
C256 C255 C252 120.2(5) . . ?
C264 C255 C252 120.1(7) . . ?
C255 C256 O31 127.8(7) . . ?
C255 C256 C257 121.6(6) . . ?
O31 C256 C257 110.5(6) . . ?
O32 C257 C258 132.8(8) . . ?
O32 C257 C256 108.3(5) . . ?
C258 C257 C256 118.8(8) . . ?
C257 C258 C259 123.1(9) . . ?
C258 C259 C260 128.0(11) . . ?
C258 C259 C264 118.4(6) . . ?
C260 C259 C264 113.5(10) . . ?
C261 C260 C259 124.0(12) . . ?
C262 C261 C260 123.3(12) . . ?
C261 C262 C263 116.3(12) . . ?
C262 C263 C264 123.2(10) . . ?
C263 C264 C255 121.5(8) . . ?
C263 C264 C259 119.6(7) . . ?
C255 C264 C259 118.8(7) . . ?
C133 O25 B7 104.8(5) . . ?
C134 O26 B7 109.0(5) . . ?
C152 O27 B7 107.9(5) . . ?
C153 O28 B7 108.9(5) . . ?
C139 O29 B8 104.9(5) . . ?
C140 O30 B8 108.0(5) . . ?
C256 O31 B8 106.3(5) . . ?
C257 O32 B8 110.2(6) . . ?
C145 O33 B9 106.7(4) . . ?
C146 O34 B9 106.7(4) . . ?
C224 O35 B9 109.5(3) . . ?
C225 O36 B9 107.5(3) . . ?
C174 O37 B10 107.7(4) . . ?
C175 O38 B10 107.2(4) . . ?
C183 O39 B10 107.7(4) . . ?
C184 O40 B10 107.5(4) . . ?
C189 O41 B11 107.6(3) . . ?
C190 O42 B11 106.2(3) . . ?
C202 O43 B11 108.1(3) . . ?
C203 O44 B11 107.4(3) . . ?
C195 O45 B12 107.1(3) . . ?
C196 O46 B12 106.7(4) . . ?
C234 O47 B12 107.7(5) . . ?
C235 O48 B12 104.0(5) . . ?
O26 B7 O25 105.8(5) . . ?
O26 B7 O28 114.4(6) . . ?
O25 B7 O28 110.1(6) . . ?
O26 B7 O27 113.2(6) . . ?
O25 B7 O27 110.2(6) . . ?
O28 B7 O27 103.2(5) . . ?
O32 B8 O30 115.0(7) . . ?
O32 B8 O31 104.2(5) . . ?
O30 B8 O31 111.8(6) . . ?
O32 B8 O29 112.9(6) . . ?
O30 B8 O29 105.2(5) . . ?
O31 B8 O29 107.7(6) . . ?
O34 B9 O33 106.3(4) . . ?
O34 B9 O35 114.7(4) . . ?
O33 B9 O35 112.3(4) . . ?
O34 B9 O36 111.5(4) . . ?
O33 B9 O36 109.2(4) . . ?
O35 B9 O36 102.8(4) . . ?
O38 B10 O40 112.9(5) . . ?
O38 B10 O37 104.9(4) . . ?
O40 B10 O37 112.0(5) . . ?
O38 B10 O39 110.6(5) . . ?
O40 B10 O39 104.3(4) . . ?
O37 B10 O39 112.3(5) . . ?
O41 B11 O44 112.8(4) . . ?
O41 B11 O43 112.0(4) . . ?
O44 B11 O43 103.3(4) . . ?
O41 B11 O42 105.0(3) . . ?
O44 B11 O42 112.1(4) . . ?
O43 B11 O42 111.8(4) . . ?
O47 B12 O48 105.2(4) . . ?
O47 B12 O46 111.9(5) . . ?
O48 B12 O46 111.5(5) . . ?
O47 B12 O45 112.5(5) . . ?
O48 B12 O45 111.4(5) . . ?
O46 B12 O45 104.5(4) . . ?
N1 C265 C266 114.2(7) . . ?
C267 C266 C265 106.0(6) . . ?
C266 C267 C268 109.7(6) . . ?
C270 C269 N1 118.3(6) . . ?
C271 C270 C269 110.6(7) . . ?
C272 C271 C270 113.2(10) . . ?
C274 C273 N1 118.4(7) . . ?
C273 C274 C275 111.2(8) . . ?
C276 C275 C274 110.4(10) . . ?
C278 C277 N1 116.8(7) . . ?
C277 C278 C279 110.1(9) . . ?
C280 C279 C278 114.3(14) . . ?
C265 N1 C269 116.1(6) . . ?
C265 N1 C273 104.8(6) . . ?
C269 N1 C273 110.6(7) . . ?
C265 N1 C277 108.1(7) . . ?
C269 N1 C277 104.0(6) . . ?
C273 N1 C277 113.6(6) . . ?
N2 C281 C282 113.5(4) . . ?
C283 C282 C281 109.3(6) . . ?
C282 C283 C284 107.5(7) . . ?
C286 C285 N2 114.9(4) . . ?
C285 C286 C287 111.8(5) . . ?
C288 C287 C286 117.8(8) . . ?
C290 C289 N2 116.7(4) . . ?
C289 C290 C291 112.2(4) . . ?
C290 C291 C292 113.9(5) . . ?
C294 C293 N2 115.7(5) . . ?
C295 C294 C293 112.2(6) . . ?
C294 C295 C296 114.6(7) . . ?
C285 N2 C289 111.5(4) . . ?
C285 N2 C281 111.9(4) . . ?
C289 N2 C281 106.1(4) . . ?
C285 N2 C293 105.6(4) . . ?
C289 N2 C293 110.9(4) . . ?
C281 N2 C293 110.9(4) . . ?
C298 C297 N3 114.9(5) . . ?
C299 C298 C297 112.0(5) . . ?
C298 C299 C300 113.2(7) . . ?
N3 C301 C302 112.7(6) . . ?
C303 C302 C301 109.6(7) . . ?
C302 C303 C304 111.7(11) . . ?
C306 C305 N3 123.4(6) . . ?
C305 C306 C307 113.6(7) . . ?
C308 C307 C306 122.3(8) . . ?
C310 C309 N3 117.2(4) . . ?
C309 C310 C311 113.8(5) . . ?
C312 C311 C310 113.7(6) . . ?
C301 N3 C309 111.4(4) . . ?
C301 N3 C297 123.2(5) . . ?
C309 N3 C297 104.5(5) . . ?
C301 N3 C305 104.4(6) . . ?
C309 N3 C305 107.3(5) . . ?
C297 N3 C305 105.1(4) . . ?
C314 C313 N4 117.3(5) . . ?
C315 C314 C313 112.7(6) . . ?
C314 C315 C316 113.1(7) . . ?
N4 C317 C318 116.6(8) . . ?
C319 C318 C317 113.2(12) . . ?
C318 C319 C320 102.5(15) . . ?
C322 C321 N4 117.0(7) . . ?
C321 C322 C323 116.1(8) . . ?
C322 C323 C324 119.6(9) . . ?
C326 C325 N4 116.1(5) . . ?
C327 C326 C325 114.1(6) . . ?
C326 C327 C328 112.5(7) . . ?
C317 N4 C313 107.9(6) . . ?
C317 N4 C321 113.9(5) . . ?
C313 N4 C321 106.8(5) . . ?
C317 N4 C325 108.1(6) . . ?
C313 N4 C325 109.3(5) . . ?
C321 N4 C325 110.7(5) . . ?
C330 C329 N5 117.8(7) . . ?
C329 C330 C331 109.7(8) . . ?
C332 C331 C330 114.9(11) . . ?
N5 C333 C334 116.6(7) . . ?
C335 C334 C333 115.3(8) . . ?
C334 C335 C336 116.5(9) . . ?
N5 C337 C338 117.3(5) . . ?
C339 C338 C337 113.5(6) . . ?
C338 C339 C340 117.3(9) . . ?
C342 C341 N5 116.8(6) . . ?
C343 C342 C341 112.5(8) . . ?
C344 C343 C342 115.0(9) . . ?
C333 N5 C337 111.6(6) . . ?
C333 N5 C341 106.5(6) . . ?
C337 N5 C341 111.4(5) . . ?
C333 N5 C329 110.2(6) . . ?
C337 N5 C329 107.9(5) . . ?
C341 N5 C329 109.3(6) . . ?
N6 C345 C346 115.8(8) . . ?
C347 C346 C345 110.9(10) . . ?
C348 C347 C346 113.4(15) . . ?
C350 C349 N6 112.2(8) . . ?
C349 C350 C351 104.3(8) . . ?
C350 C351 C352 109.5(11) . . ?
N6 C353 C354 114.8(7) . . ?
C353 C354 C355 106.2(8) . . ?
C356 C355 C354 106.8(9) . . ?
N6 C357 C358 113.6(8) . . ?
C359 C358 C357 113.0(10) . . ?
C360 C359 C358 125.1(15) . . ?
C345 N6 C353 110.0(7) . . ?
C345 N6 C357 110.0(7) . . ?
C353 N6 C357 112.9(7) . . ?
C345 N6 C349 110.6(7) . . ?
C353 N6 C349 107.1(6) . . ?
C357 N6 C349 106.2(7) . . ?
C362 C361 N7 121.3(14) . . ?
C361 C362 C363 120.9(17) . . ?
C362 C363 C364 104.7(19) . . ?
C366 C365 N7 111.8(12) . . ?
C365 C366 C367 106.6(14) . . ?
C368 C367 C366 111.5(19) . . ?
N7 C369 C370 104.6(11) . . ?
C371 C370 C369 103.5(12) . . ?
C372 C371 C370 119.9(17) . . ?
N7 C373 C374 111.1(13) . . ?
C375 C374 C373 111.2(15) . . ?
C374 C375 C376 109.5(16) . . ?
C361 N7 C373 115.4(13) . . ?
C361 N7 C369 100.3(10) . . ?
C373 N7 C369 111.7(11) . . ?
C361 N7 C365 110.3(12) . . ?
C373 N7 C365 108.3(10) . . ?
C369 N7 C365 110.7(11) . . ?
C378 C377 N8 122(2) . . ?
C377 C378 C379 130.9(18) . . ?
C380 C379 C378 138(2) . . ?
C382 C381 N8 122.1(15) . . ?
C383 C382 C381 118.7(15) . . ?
C382 C383 C384 119.7(18) . . ?
C386 C385 N8 115.0(15) . . ?
C387 C386 C385 121.4(16) . . ?
C388 C387 C386 121.6(15) . . ?
N8 C389 C390 111.6(13) . . ?
C389 C390 C391 110.2(16) . . ?
C392 C391 C390 120.2(17) . . ?
C389 N8 C381 113.0(13) . . ?
C389 N8 C377 115.0(14) . . ?
C381 N8 C377 109.5(16) . . ?
C389 N8 C385 103.7(13) . . ?
C381 N8 C385 111.2(13) . . ?
C377 N8 C385 103.9(14) . . ?
N9 C393 C394 115.4(4) . . ?
C395 C394 C393 110.2(5) . . ?
C394 C395 C396 115.2(7) . . ?
C398 C397 N9 116.9(4) . . ?
C397 C398 C399 113.8(5) . . ?
C400 C399 C398 113.8(6) . . ?
C402 C401 N9 115.6(4) . . ?
C403 C402 C401 114.8(5) . . ?
C402 C403 C404 111.0(6) . . ?
C406 C405 N9 116.3(5) . . ?
C405 C406 C407 111.6(7) . . ?
C406 C407 C408 108.5(10) . . ?
C397 N9 C393 110.2(4) . . ?
C397 N9 C401 111.6(4) . . ?
C393 N9 C401 108.0(4) . . ?
C397 N9 C405 108.8(4) . . ?
C393 N9 C405 109.6(4) . . ?
C401 N9 C405 108.7(4) . . ?
C410 C409 N10 121(2) . . ?
C409 C410 C411 117(2) . . ?
C412 C411 C410 118(2) . . ?
N10 C413 C414 120(2) . . ?
C413 C414 C415 108(2) . . ?
C416 C415 C414 120(2) . . ?
C418 C417 N10 113.8(19) . . ?
C419 C418 C417 110(2) . . ?
C418 C419 C420 122(2) . . ?
N10 C421 C422 118(2) . . ?
C423 C422 C421 118(2) . . ?
C422 C423 C424 120(2) . . ?
C413 N10 C421 109(2) . . ?
C413 N10 C409 106.4(16) . . ?
C421 N10 C409 118(2) . . ?
C413 N10 C417 108.4(19) . . ?
C421 N10 C417 106.5(17) . . ?
C409 N10 C417 109(2) . . ?
N11 C425 C426 117.7(18) . . ?
C425 C426 C427 105.9(18) . . ?
C428 C427 C426 115(2) . . ?
C430 C429 N11 109.3(16) . . ?
C429 C430 C431 124(2) . . ?
C432 C431 C430 117(2) . . ?
N11 C433 C434 112.2(17) . . ?
C435 C434 C433 112.0(18) . . ?
C436 C435 C434 114.9(19) . . ?
C438 C437 N11 118.6(19) . . ?
C437 C438 C439 109.3(19) . . ?
C440 C439 C438 113(2) . . ?
C425 N11 C437 115.3(16) . . ?
C425 N11 C433 115(2) . . ?
C437 N11 C433 105.5(15) . . ?
C425 N11 C429 105.9(16) . . ?
C437 N11 C429 116(2) . . ?
C433 N11 C429 98.6(14) . . ?
C442 C441 N12 117.5(14) . . ?
C441 C442 C443 109.2(14) . . ?
C444 C443 C442 111.7(18) . . ?
C446 C445 N12 124.5(18) . . ?
C445 C446 C447 117.3(17) . . ?
C448 C447 C446 123(3) . . ?
C450 C449 N12 120.9(17) . . ?
C449 C450 C451 118.5(17) . . ?
C452 C451 C450 121(2) . . ?
C454 C453 N12 114.3(17) . . ?
C455 C454 C453 114(2) . . ?
C454 C455 C456 115.5(19) . . ?
C441 N12 C449 114.9(16) . . ?
C441 N12 C453 110.4(17) . . ?
C449 N12 C453 107.5(16) . . ?
C441 N12 C445 106.6(15) . . ?
C449 N12 C445 104.9(13) . . ?
C453 N12 C445 112.5(14) . . ?
O49 C457 N13 124(2) . . ?
C457 N13 C459 118(2) . . ?
C457 N13 C458 123.6(18) . . ?
C459 N13 C458 117.9(19) . . ?
O50 C460 N14 116.3(16) . . ?
C460 N14 C462 113.4(12) . . ?
C460 N14 C461 123.2(11) . . ?
C462 N14 C461 123.3(13) . . ?
O51 C463 N15 126.9(17) . . ?
C463 N15 C465 116.9(14) . . ?
C463 N15 C464 120.7(14) . . ?
C465 N15 C464 121.9(14) . . ?

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 O2 179.7(4) . . . . ?
O1 C1 C2 O2 0.6(5) . . . . ?
C18 C1 C2 C3 1.2(6) . . . . ?
O1 C1 C2 C3 -177.8(4) . . . . ?
O2 C2 C3 C4 -177.9(4) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C17 -1.0(6) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C17 C4 C5 C6 -178.0(4) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C17 C4 C5 C10 3.0(6) . . . . ?
C3 C4 C5 C10 -177.2(4) . . . . ?
C10 C5 C6 C7 0.2(7) . . . . ?
C4 C5 C6 C7 -178.8(4) . . . . ?
C5 C6 C7 O5 -178.6(5) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
O5 C7 C8 O6 -2.1(6) . . . . ?
C6 C7 C8 O6 178.3(5) . . . . ?
O5 C7 C8 C9 178.3(4) . . . . ?
C6 C7 C8 C9 -1.3(8) . . . . ?
O6 C8 C9 C10 -179.0(5) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C8 C9 C10 C5 0.4(7) . . . . ?
C8 C9 C10 C11 -179.2(4) . . . . ?
C6 C5 C10 C9 -0.8(6) . . . . ?
C4 C5 C10 C9 178.2(4) . . . . ?
C6 C5 C10 C11 178.8(4) . . . . ?
C4 C5 C10 C11 -2.2(6) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C5 C10 C11 C12 -179.4(4) . . . . ?
C9 C10 C11 C16 179.1(4) . . . . ?
C5 C10 C11 C16 -0.5(6) . . . . ?
C16 C11 C12 C13 0.2(7) . . . . ?
C10 C11 C12 C13 179.0(4) . . . . ?
C11 C12 C13 O9 179.4(5) . . . . ?
C11 C12 C13 C14 -1.9(8) . . . . ?
C12 C13 C14 O10 -177.9(4) . . . . ?
O9 C13 C14 O10 1.2(6) . . . . ?
C12 C13 C14 C15 1.8(8) . . . . ?
O9 C13 C14 C15 -179.2(4) . . . . ?
O10 C14 C15 C16 179.5(4) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C12 C11 C16 C15 1.5(6) . . . . ?
C10 C11 C16 C15 -177.3(4) . . . . ?
C12 C11 C16 C17 -178.7(4) . . . . ?
C10 C11 C16 C17 2.4(6) . . . . ?
C14 C15 C16 C11 -1.6(6) . . . . ?
C14 C15 C16 C17 178.7(4) . . . . ?
C3 C4 C17 C18 0.2(6) . . . . ?
C5 C4 C17 C18 180.0(4) . . . . ?
C3 C4 C17 C16 179.1(4) . . . . ?
C5 C4 C17 C16 -1.1(6) . . . . ?
C11 C16 C17 C4 -1.6(6) . . . . ?
C15 C16 C17 C4 178.2(4) . . . . ?
C11 C16 C17 C18 177.3(4) . . . . ?
C15 C16 C17 C18 -3.0(6) . . . . ?
O1 C1 C18 C17 176.9(4) . . . . ?
C2 C1 C18 C17 -2.0(6) . . . . ?
C4 C17 C18 C1 1.3(6) . . . . ?
C16 C17 C18 C1 -177.6(4) . . . . ?
C28 C19 C20 O7 179.7(4) . . . . ?
C29 C19 C20 O7 -3.0(8) . . . . ?
C28 C19 C20 C21 -3.2(7) . . . . ?
C29 C19 C20 C21 174.0(5) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
O7 C20 C21 C22 178.5(5) . . . . ?
C19 C20 C21 O8 -178.7(5) . . . . ?
O7 C20 C21 O8 -1.3(6) . . . . ?
O8 C21 C22 C23 -179.7(6) . . . . ?
C20 C21 C22 C23 0.6(9) . . . . ?
C21 C22 C23 C24 179.6(6) . . . . ?
C21 C22 C23 C28 0.2(9) . . . . ?
C22 C23 C24 C25 -178.8(6) . . . . ?
C28 C23 C24 C25 0.5(10) . . . . ?
C23 C24 C25 C26 2.3(11) . . . . ?
C24 C25 C26 C27 -3.1(11) . . . . ?
C25 C26 C27 C28 1.1(10) . . . . ?
C24 C23 C28 C27 -2.4(8) . . . . ?
C22 C23 C28 C27 177.0(5) . . . . ?
C24 C23 C28 C19 178.1(5) . . . . ?
C22 C23 C28 C19 -2.5(7) . . . . ?
C26 C27 C28 C23 1.6(8) . . . . ?
C26 C27 C28 C19 -178.9(5) . . . . ?
C20 C19 C28 C23 3.9(7) . . . . ?
C29 C19 C28 C23 -173.3(4) . . . . ?
C20 C19 C28 C27 -175.6(5) . . . . ?
C29 C19 C28 C27 7.2(7) . . . . ?
C20 C19 C29 C30 -127.2(5) . . . . ?
C28 C19 C29 C30 49.8(6) . . . . ?
C20 C19 C29 C34 51.9(6) . . . . ?
C28 C19 C29 C34 -131.1(5) . . . . ?
C34 C29 C30 C31 0.2(7) . . . . ?
C19 C29 C30 C31 179.4(4) . . . . ?
C29 C30 C31 C32 -0.6(8) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C30 C31 C32 C35 177.6(5) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C35 C32 C33 C34 -177.3(4) . . . . ?
C32 C33 C34 C29 0.1(8) . . . . ?
C30 C29 C34 C33 0.1(7) . . . . ?
C19 C29 C34 C33 -179.1(4) . . . . ?
C31 C32 C35 C36 -166.1(4) . . . . ?
C33 C32 C35 C36 10.6(7) . . . . ?
C31 C32 C35 C40 14.1(7) . . . . ?
C33 C32 C35 C40 -169.2(6) . . . . ?
C40 C35 C36 C37 -0.6(7) . . . . ?
C32 C35 C36 C37 179.6(4) . . . . ?
C35 C36 C37 C38 -0.1(7) . . . . ?
C36 C37 C38 C39 1.2(7) . . . . ?
C36 C37 C38 C41 179.7(4) . . . . ?
C37 C38 C39 C40 -1.7(10) . . . . ?
C41 C38 C39 C40 179.8(7) . . . . ?
C38 C39 C40 C35 1.1(13) . . . . ?
C36 C35 C40 C39 0.1(10) . . . . ?
C32 C35 C40 C39 179.8(7) . . . . ?
C37 C38 C41 C42 -57.6(7) . . . . ?
C39 C38 C41 C42 120.8(6) . . . . ?
C37 C38 C41 C50 121.0(5) . . . . ?
C39 C38 C41 C50 -60.6(8) . . . . ?
C50 C41 C42 O15 -179.8(5) . . . . ?
C38 C41 C42 O15 -1.0(8) . . . . ?
C50 C41 C42 C43 3.7(8) . . . . ?
C38 C41 C42 C43 -177.6(5) . . . . ?
C41 C42 C43 C44 -3.5(9) . . . . ?
O15 C42 C43 C44 179.4(6) . . . . ?
C41 C42 C43 O16 176.8(5) . . . . ?
O15 C42 C43 O16 -0.3(6) . . . . ?
O16 C43 C44 C45 -178.9(6) . . . . ?
C42 C43 C44 C45 1.5(10) . . . . ?
C43 C44 C45 C50 -0.1(10) . . . . ?
C43 C44 C45 C46 -175.5(6) . . . . ?
C50 C45 C46 C47 3.8(12) . . . . ?
C44 C45 C46 C47 179.3(8) . . . . ?
C45 C46 C47 C48 -0.4(15) . . . . ?
C46 C47 C48 C49 -4.6(15) . . . . ?
C47 C48 C49 C50 6.5(14) . . . . ?
C44 C45 C50 C49 -177.5(6) . . . . ?
C46 C45 C50 C49 -2.1(9) . . . . ?
C44 C45 C50 C41 0.4(9) . . . . ?
C46 C45 C50 C41 175.8(6) . . . . ?
C48 C49 C50 C45 -3.2(11) . . . . ?
C48 C49 C50 C41 179.0(7) . . . . ?
C42 C41 C50 C45 -2.2(8) . . . . ?
C38 C41 C50 C45 179.1(5) . . . . ?
C42 C41 C50 C49 175.6(5) . . . . ?
C38 C41 C50 C49 -3.1(8) . . . . ?
C68 C51 C52 C53 -1.4(7) . . . . ?
O13 C51 C52 C53 178.8(4) . . . . ?
C68 C51 C52 O14 -179.8(4) . . . . ?
O13 C51 C52 O14 0.3(5) . . . . ?
O14 C52 C53 C54 178.7(4) . . . . ?
C51 C52 C53 C54 0.6(7) . . . . ?
C52 C53 C54 C67 -0.9(6) . . . . ?
C52 C53 C54 C55 177.6(4) . . . . ?
C67 C54 C55 C56 179.7(4) . . . . ?
C53 C54 C55 C56 1.3(6) . . . . ?
C67 C54 C55 C60 0.9(5) . . . . ?
C53 C54 C55 C60 -177.5(3) . . . . ?
C60 C55 C56 C57 0.2(6) . . . . ?
C54 C55 C56 C57 -178.7(4) . . . . ?
C55 C56 C57 O17 -179.5(4) . . . . ?
C55 C56 C57 C58 1.2(7) . . . . ?
O17 C57 C58 O18 -0.3(5) . . . . ?
C56 C57 C58 O18 179.1(4) . . . . ?
O17 C57 C58 C59 178.9(4) . . . . ?
C56 C57 C58 C59 -1.6(7) . . . . ?
O18 C58 C59 C60 179.9(4) . . . . ?
C57 C58 C59 C60 0.7(6) . . . . ?
C58 C59 C60 C55 0.6(6) . . . . ?
C58 C59 C60 C61 -179.3(4) . . . . ?
C56 C55 C60 C59 -1.0(6) . . . . ?
C54 C55 C60 C59 177.8(3) . . . . ?
C56 C55 C60 C61 178.8(3) . . . . ?
C54 C55 C60 C61 -2.3(5) . . . . ?
C59 C60 C61 C66 179.1(4) . . . . ?
C55 C60 C61 C66 -0.7(5) . . . . ?
C59 C60 C61 C62 0.8(6) . . . . ?
C55 C60 C61 C62 -179.1(3) . . . . ?
C66 C61 C62 C63 -2.0(6) . . . . ?
C60 C61 C62 C63 176.3(3) . . . . ?
C61 C62 C63 O21 178.5(4) . . . . ?
C61 C62 C63 C64 -1.3(6) . . . . ?
C62 C63 C64 C65 2.2(6) . . . . ?
O21 C63 C64 C65 -177.7(4) . . . . ?
C62 C63 C64 O22 -177.3(3) . . . . ?
O21 C63 C64 O22 2.8(5) . . . . ?
O22 C64 C65 C66 179.7(4) . . . . ?
C63 C64 C65 C66 0.4(6) . . . . ?
C62 C61 C66 C65 4.5(5) . . . . ?
C60 C61 C66 C65 -173.9(3) . . . . ?
C62 C61 C66 C67 -176.5(3) . . . . ?
C60 C61 C66 C67 5.2(5) . . . . ?
C64 C65 C66 C61 -3.7(6) . . . . ?
C64 C65 C66 C67 177.3(4) . . . . ?
C53 C54 C67 C68 1.7(5) . . . . ?
C55 C54 C67 C68 -176.8(3) . . . . ?
C53 C54 C67 C66 -178.0(3) . . . . ?
C55 C54 C67 C66 3.5(5) . . . . ?
C61 C66 C67 C54 -6.6(5) . . . . ?
C65 C66 C67 C54 172.4(3) . . . . ?
C61 C66 C67 C68 173.6(3) . . . . ?
C65 C66 C67 C68 -7.3(6) . . . . ?
O13 C51 C68 C67 -178.0(4) . . . . ?
C52 C51 C68 C67 2.2(7) . . . . ?
C54 C67 C68 C51 -2.3(6) . . . . ?
C66 C67 C68 C51 177.4(4) . . . . ?
C78 C69 C70 O23 176.6(3) . . . . ?
C79 C69 C70 O23 -4.5(6) . . . . ?
C78 C69 C70 C71 -0.5(5) . . . . ?
C79 C69 C70 C71 178.3(4) . . . . ?
O23 C70 C71 O24 2.4(5) . . . . ?
C69 C70 C71 O24 179.9(4) . . . . ?
O23 C70 C71 C72 -176.3(4) . . . . ?
C69 C70 C71 C72 1.2(6) . . . . ?
O24 C71 C72 C73 -178.5(4) . . . . ?
C70 C71 C72 C73 -0.1(6) . . . . ?
C71 C72 C73 C78 -1.7(6) . . . . ?
C71 C72 C73 C74 178.4(4) . . . . ?
C78 C73 C74 C75 -1.8(7) . . . . ?
C72 C73 C74 C75 178.1(5) . . . . ?
C73 C74 C75 C76 -0.2(8) . . . . ?
C74 C75 C76 C77 0.9(8) . . . . ?
C75 C76 C77 C78 0.6(8) . . . . ?
C76 C77 C78 C73 -2.6(6) . . . . ?
C76 C77 C78 C69 178.3(4) . . . . ?
C72 C73 C78 C77 -176.8(4) . . . . ?
C74 C73 C78 C77 3.1(5) . . . . ?
C72 C73 C78 C69 2.4(5) . . . . ?
C74 C73 C78 C69 -177.7(4) . . . . ?
C70 C69 C78 C77 177.9(4) . . . . ?
C79 C69 C78 C77 -1.0(6) . . . . ?
C70 C69 C78 C73 -1.2(5) . . . . ?
C79 C69 C78 C73 179.9(3) . . . . ?
C70 C69 C79 C84 116.8(5) . . . . ?
C78 C69 C79 C84 -64.4(5) . . . . ?
C70 C69 C79 C80 -63.5(5) . . . . ?
C78 C69 C79 C80 115.3(5) . . . . ?
C84 C79 C80 C81 3.9(7) . . . . ?
C69 C79 C80 C81 -175.8(4) . . . . ?
C79 C80 C81 C82 -2.7(7) . . . . ?
C80 C81 C82 C83 0.7(7) . . . . ?
C80 C81 C82 C85 175.5(4) . . . . ?
C81 C82 C83 C84 -0.2(7) . . . . ?
C85 C82 C83 C84 -175.0(4) . . . . ?
C82 C83 C84 C79 1.7(8) . . . . ?
C80 C79 C84 C83 -3.5(7) . . . . ?
C69 C79 C84 C83 176.3(4) . . . . ?
C83 C82 C85 C90 164.4(5) . . . . ?
C81 C82 C85 C90 -10.1(7) . . . . ?
C83 C82 C85 C86 -12.8(7) . . . . ?
C81 C82 C85 C86 172.6(5) . . . . ?
C90 C85 C86 C87 -1.0(9) . . . . ?
C82 C85 C86 C87 176.4(6) . . . . ?
C85 C86 C87 C88 1.8(11) . . . . ?
C86 C87 C88 C89 -1.4(9) . . . . ?
C86 C87 C88 C91 179.9(6) . . . . ?
C87 C88 C89 C90 0.5(9) . . . . ?
C91 C88 C89 C90 179.1(5) . . . . ?
C86 C85 C90 C89 0.1(9) . . . . ?
C82 C85 C90 C89 -177.3(5) . . . . ?
C88 C89 C90 C85 0.1(10) . . . . ?
C89 C88 C91 C92 105.9(6) . . . . ?
C87 C88 C91 C92 -75.5(6) . . . . ?
C89 C88 C91 C100 -75.9(6) . . . . ?
C87 C88 C91 C100 102.6(6) . . . . ?
C100 C91 C92 O3 177.0(3) . . . . ?
C88 C91 C92 O3 -4.7(6) . . . . ?
C100 C91 C92 C93 -4.0(6) . . . . ?
C88 C91 C92 C93 174.2(3) . . . . ?
C91 C92 C93 O4 -179.9(4) . . . . ?
O3 C92 C93 O4 -0.8(4) . . . . ?
C91 C92 C93 C94 0.6(6) . . . . ?
O3 C92 C93 C94 179.7(3) . . . . ?
O4 C93 C94 C95 -176.7(4) . . . . ?
C92 C93 C94 C95 2.7(6) . . . . ?
C93 C94 C95 C100 -2.3(6) . . . . ?
C93 C94 C95 C96 178.3(4) . . . . ?
C94 C95 C96 C97 -175.7(5) . . . . ?
C100 C95 C96 C97 4.8(6) . . . . ?
C95 C96 C97 C98 -2.8(8) . . . . ?
C96 C97 C98 C99 -1.0(7) . . . . ?
C97 C98 C99 C100 2.8(7) . . . . ?
C94 C95 C100 C99 177.5(4) . . . . ?
C96 C95 C100 C99 -3.0(5) . . . . ?
C94 C95 C100 C91 -1.3(5) . . . . ?
C96 C95 C100 C91 178.2(3) . . . . ?
C98 C99 C100 C95 -0.6(6) . . . . ?
C98 C99 C100 C91 178.2(4) . . . . ?
C92 C91 C100 C95 4.3(5) . . . . ?
C88 C91 C100 C95 -173.9(3) . . . . ?
C92 C91 C100 C99 -174.5(4) . . . . ?
C88 C91 C100 C99 7.3(5) . . . . ?
C110 C101 C102 O11 -179.1(4) . . . . ?
C111 C101 C102 O11 0.3(7) . . . . ?
C110 C101 C102 C103 0.2(7) . . . . ?
C111 C101 C102 C103 179.5(4) . . . . ?
O11 C102 C103 O12 1.4(5) . . . . ?
C101 C102 C103 O12 -178.0(4) . . . . ?
O11 C102 C103 C104 -178.2(4) . . . . ?
C101 C102 C103 C104 2.4(7) . . . . ?
O12 C103 C104 C105 177.3(5) . . . . ?
C102 C103 C104 C105 -3.1(7) . . . . ?
C103 C104 C105 C110 1.4(8) . . . . ?
C103 C104 C105 C106 -177.4(6) . . . . ?
C104 C105 C106 C107 179.7(7) . . . . ?
C110 C105 C106 C107 0.9(11) . . . . ?
C105 C106 C107 C108 0.4(15) . . . . ?
C106 C107 C108 C109 0.1(17) . . . . ?
C107 C108 C109 C110 -2.0(15) . . . . ?
C102 C101 C110 C109 -179.3(5) . . . . ?
C111 C101 C110 C109 1.4(8) . . . . ?
C102 C101 C110 C105 -1.9(7) . . . . ?
C111 C101 C110 C105 178.8(5) . . . . ?
C108 C109 C110 C101 -179.2(7) . . . . ?
C108 C109 C110 C105 3.2(11) . . . . ?
C104 C105 C110 C101 1.1(8) . . . . ?
C106 C105 C110 C101 179.9(6) . . . . ?
C104 C105 C110 C109 178.7(5) . . . . ?
C106 C105 C110 C109 -2.5(8) . . . . ?
C102 C101 C111 C112 -89.8(7) . . . . ?
C110 C101 C111 C112 89.5(7) . . . . ?
C102 C101 C111 C116 96.0(7) . . . . ?
C110 C101 C111 C116 -84.7(7) . . . . ?
C116 C111 C112 C113 -2.2(10) . . . . ?
C101 C111 C112 C113 -176.8(6) . . . . ?
C111 C112 C113 C114 1.3(12) . . . . ?
C112 C113 C114 C115 -3.4(11) . . . . ?
C112 C113 C114 C117 177.6(6) . . . . ?
C113 C114 C115 C116 6.5(12) . . . . ?
C117 C114 C115 C116 -174.5(7) . . . . ?
C112 C111 C116 C115 5.9(12) . . . . ?
C101 C111 C116 C115 -179.5(8) . . . . ?
C114 C115 C116 C111 -8.3(15) . . . . ?
C113 C114 C117 C118 -179.3(7) . . . . ?
C115 C114 C117 C118 1.8(9) . . . . ?
C113 C114 C117 C122 -9.4(8) . . . . ?
C115 C114 C117 C122 171.7(7) . . . . ?
C122 C117 C118 C119 4.3(12) . . . . ?
C114 C117 C118 C119 175.0(8) . . . . ?
C117 C118 C119 C120 2.9(16) . . . . ?
C118 C119 C120 C121 -5.6(13) . . . . ?
C118 C119 C120 C123 179.4(8) . . . . ?
C119 C120 C121 C122 1.1(11) . . . . ?
C123 C120 C121 C122 176.0(7) . . . . ?
C120 C121 C122 C117 6.2(13) . . . . ?
C118 C117 C122 C121 -8.5(11) . . . . ?
C114 C117 C122 C121 -179.3(6) . . . . ?
C119 C120 C123 C124 -81.0(7) . . . . ?
C121 C120 C123 C124 104.6(6) . . . . ?
C119 C120 C123 C132 95.3(7) . . . . ?
C121 C120 C123 C132 -79.2(6) . . . . ?
C132 C123 C124 O19 178.8(3) . . . . ?
C120 C123 C124 O19 -4.7(6) . . . . ?
C132 C123 C124 C125 -1.2(5) . . . . ?
C120 C123 C124 C125 175.3(4) . . . . ?
O19 C124 C125 C126 178.1(4) . . . . ?
C123 C124 C125 C126 -1.9(6) . . . . ?
O19 C124 C125 O20 -1.2(4) . . . . ?
C123 C124 C125 O20 178.8(3) . . . . ?
O20 C125 C126 C127 -177.7(4) . . . . ?
C124 C125 C126 C127 3.1(6) . . . . ?
C125 C126 C127 C132 -1.3(6) . . . . ?
C125 C126 C127 C128 178.2(4) . . . . ?
C132 C127 C128 C129 2.1(6) . . . . ?
C126 C127 C128 C129 -177.4(4) . . . . ?
C127 C128 C129 C130 -2.0(7) . . . . ?
C128 C129 C130 C131 0.9(7) . . . . ?
C129 C130 C131 C132 0.1(6) . . . . ?
C126 C127 C132 C131 178.4(4) . . . . ?
C128 C127 C132 C131 -1.1(5) . . . . ?
C126 C127 C132 C123 -1.7(5) . . . . ?
C128 C127 C132 C123 178.8(4) . . . . ?
C130 C131 C132 C127 0.1(5) . . . . ?
C130 C131 C132 C123 -179.8(4) . . . . ?
C124 C123 C132 C127 2.9(5) . . . . ?
C120 C123 C132 C127 -173.5(3) . . . . ?
C124 C123 C132 C131 -177.2(3) . . . . ?
C120 C123 C132 C131 6.4(5) . . . . ?
C18 C1 O1 B1 176.6(4) . . . . ?
C2 C1 O1 B1 -4.5(5) . . . . ?
C3 C2 O2 B1 -178.2(4) . . . . ?
C1 C2 O2 B1 3.5(5) . . . . ?
C91 C92 O3 B1 -173.3(4) . . . . ?
C93 C92 O3 B1 7.7(4) . . . . ?
C94 C93 O4 B1 172.9(4) . . . . ?
C92 C93 O4 B1 -6.5(4) . . . . ?
C6 C7 O5 B2 -178.0(6) . . . . ?
C8 C7 O5 B2 2.5(6) . . . . ?
C9 C8 O6 B2 -179.7(6) . . . . ?
C7 C8 O6 B2 0.7(6) . . . . ?
C19 C20 O7 B2 176.5(5) . . . . ?
C21 C20 O7 B2 -0.9(6) . . . . ?
C22 C21 O8 B2 -176.8(7) . . . . ?
C20 C21 O8 B2 3.0(7) . . . . ?
C12 C13 O9 B3 178.4(6) . . . . ?
C14 C13 O9 B3 -0.5(6) . . . . ?
C15 C14 O10 B3 179.1(5) . . . . ?
C13 C14 O10 B3 -1.2(5) . . . . ?
C101 C102 O11 B3 177.9(5) . . . . ?
C103 C102 O11 B3 -1.4(5) . . . . ?
C104 C103 O12 B3 178.9(5) . . . . ?
C102 C103 O12 B3 -0.7(5) . . . . ?
C68 C51 O13 B4 176.3(5) . . . . ?
C52 C51 O13 B4 -3.8(5) . . . . ?
C53 C52 O14 B4 -174.9(5) . . . . ?
C51 C52 O14 B4 3.3(5) . . . . ?
C41 C42 O15 B4 -175.6(5) . . . . ?
C43 C42 O15 B4 1.4(6) . . . . ?
C44 C43 O16 B4 179.4(7) . . . . ?
C42 C43 O16 B4 -1.0(6) . . . . ?
C56 C57 O17 B5 -176.6(5) . . . . ?
C58 C57 O17 B5 2.8(5) . . . . ?
C59 C58 O18 B5 178.6(5) . . . . ?
C57 C58 O18 B5 -2.2(5) . . . . ?
C123 C124 O19 B5 -175.5(4) . . . . ?
C125 C124 O19 B5 4.5(4) . . . . ?
C126 C125 O20 B5 177.9(4) . . . . ?
C124 C125 O20 B5 -2.8(4) . . . . ?
C62 C63 O21 B6 -179.4(4) . . . . ?
C64 C63 O21 B6 0.5(4) . . . . ?
C65 C64 O22 B6 175.6(4) . . . . ?
C63 C64 O22 B6 -5.0(5) . . . . ?
C69 C70 O23 B6 -174.5(4) . . . . ?
C71 C70 O23 B6 3.0(5) . . . . ?
C72 C71 O24 B6 171.9(5) . . . . ?
C70 C71 O24 B6 -6.6(5) . . . . ?
C92 O3 B1 O1 -134.2(4) . . . . ?
C92 O3 B1 O4 -11.0(4) . . . . ?
C92 O3 B1 O2 109.4(4) . . . . ?
C1 O1 B1 O3 -113.9(4) . . . . ?
C1 O1 B1 O4 128.7(4) . . . . ?
C1 O1 B1 O2 6.3(5) . . . . ?
C93 O4 B1 O3 10.7(4) . . . . ?
C93 O4 B1 O1 131.9(4) . . . . ?
C93 O4 B1 O2 -109.5(4) . . . . ?
C2 O2 B1 O3 114.2(4) . . . . ?
C2 O2 B1 O1 -6.0(5) . . . . ?
C2 O2 B1 O4 -129.8(4) . . . . ?
C8 O6 B2 O5 0.8(6) . . . . ?
C8 O6 B2 O8 -122.5(5) . . . . ?
C8 O6 B2 O7 122.3(5) . . . . ?
C7 O5 B2 O6 -2.0(6) . . . . ?
C7 O5 B2 O8 121.5(5) . . . . ?
C7 O5 B2 O7 -123.5(5) . . . . ?
C21 O8 B2 O6 -123.6(5) . . . . ?
C21 O8 B2 O5 116.6(5) . . . . ?
C21 O8 B2 O7 -3.3(7) . . . . ?
C20 O7 B2 O6 123.5(5) . . . . ?
C20 O7 B2 O5 -118.1(5) . . . . ?
C20 O7 B2 O8 2.5(6) . . . . ?
C103 O12 B3 O9 121.6(4) . . . . ?
C103 O12 B3 O11 -0.2(5) . . . . ?
C103 O12 B3 O10 -120.1(4) . . . . ?
C13 O9 B3 O12 122.8(5) . . . . ?
C13 O9 B3 O11 -119.2(5) . . . . ?
C13 O9 B3 O10 -0.2(6) . . . . ?
C102 O11 B3 O12 1.0(5) . . . . ?
C102 O11 B3 O9 -122.9(5) . . . . ?
C102 O11 B3 O10 122.3(4) . . . . ?
C14 O10 B3 O12 -123.4(4) . . . . ?
C14 O10 B3 O9 0.9(5) . . . . ?
C14 O10 B3 O11 120.3(4) . . . . ?
C43 O16 B4 O14 124.3(5) . . . . ?
C43 O16 B4 O13 -117.5(5) . . . . ?
C43 O16 B4 O15 1.7(7) . . . . ?
C52 O14 B4 O16 116.3(5) . . . . ?
C52 O14 B4 O13 -5.4(5) . . . . ?
C52 O14 B4 O15 -125.6(4) . . . . ?
C51 O13 B4 O16 -117.1(4) . . . . ?
C51 O13 B4 O14 5.6(5) . . . . ?
C51 O13 B4 O15 127.1(4) . . . . ?
C42 O15 B4 O16 -1.9(6) . . . . ?
C42 O15 B4 O14 -124.8(4) . . . . ?
C42 O15 B4 O13 118.1(4) . . . . ?
C57 O17 B5 O20 -128.8(4) . . . . ?
C57 O17 B5 O18 -4.0(5) . . . . ?
C57 O17 B5 O19 115.2(4) . . . . ?
C125 O20 B5 O17 -115.0(4) . . . . ?
C125 O20 B5 O18 124.5(4) . . . . ?
C125 O20 B5 O19 5.2(4) . . . . ?
C58 O18 B5 O17 3.8(5) . . . . ?
C58 O18 B5 O20 128.4(4) . . . . ?
C58 O18 B5 O19 -116.0(4) . . . . ?
C124 O19 B5 O17 116.0(4) . . . . ?
C124 O19 B5 O20 -5.9(4) . . . . ?
C124 O19 B5 O18 -127.5(4) . . . . ?
C64 O22 B6 O21 5.2(5) . . . . ?
C64 O22 B6 O23 -115.6(4) . . . . ?
C64 O22 B6 O24 127.4(4) . . . . ?
C63 O21 B6 O22 -3.4(5) . . . . ?
C63 O21 B6 O23 119.4(4) . . . . ?
C63 O21 B6 O24 -128.5(4) . . . . ?
C70 O23 B6 O22 -130.5(4) . . . . ?
C70 O23 B6 O21 110.6(4) . . . . ?
C70 O23 B6 O24 -6.5(5) . . . . ?
C71 O24 B6 O22 130.7(4) . . . . ?
C71 O24 B6 O21 -109.0(4) . . . . ?
C71 O24 B6 O23 7.9(5) . . . . ?
C150 C133 C134 C135 -0.4(8) . . . . ?
O25 C133 C134 C135 176.8(5) . . . . ?
C150 C133 C134 O26 179.7(5) . . . . ?
O25 C133 C134 O26 -3.1(6) . . . . ?
O26 C134 C135 C136 -177.8(5) . . . . ?
C133 C134 C135 C136 2.4(8) . . . . ?
C134 C135 C136 C149 -2.4(7) . . . . ?
C134 C135 C136 C137 179.6(4) . . . . ?
C135 C136 C137 C142 -178.5(4) . . . . ?
C149 C136 C137 C142 3.5(6) . . . . ?
C135 C136 C137 C138 0.8(7) . . . . ?
C149 C136 C137 C138 -177.2(4) . . . . ?
C142 C137 C138 C139 -1.7(7) . . . . ?
C136 C137 C138 C139 178.9(4) . . . . ?
C137 C138 C139 O29 -178.9(5) . . . . ?
C137 C138 C139 C140 1.9(8) . . . . ?
O29 C139 C140 C141 179.5(5) . . . . ?
C138 C139 C140 C141 -1.1(9) . . . . ?
O29 C139 C140 O30 0.1(7) . . . . ?
C138 C139 C140 O30 179.4(5) . . . . ?
O30 C140 C141 C142 179.5(5) . . . . ?
C139 C140 C141 C142 0.2(8) . . . . ?
C138 C137 C142 C141 0.8(6) . . . . ?
C136 C137 C142 C141 -179.8(4) . . . . ?
C138 C137 C142 C143 178.3(4) . . . . ?
C136 C137 C142 C143 -2.4(6) . . . . ?
C140 C141 C142 C137 -0.1(7) . . . . ?
C140 C141 C142 C143 -177.5(4) . . . . ?
C137 C142 C143 C144 -179.7(4) . . . . ?
C141 C142 C143 C144 -2.3(6) . . . . ?
C137 C142 C143 C148 -0.5(6) . . . . ?
C141 C142 C143 C148 176.9(4) . . . . ?
C148 C143 C144 C145 -2.3(6) . . . . ?
C142 C143 C144 C145 176.9(4) . . . . ?
C143 C144 C145 O33 -178.5(4) . . . . ?
C143 C144 C145 C146 1.5(6) . . . . ?
C144 C145 C146 C147 -0.4(6) . . . . ?
O33 C145 C146 C147 179.7(4) . . . . ?
C144 C145 C146 O34 -178.8(3) . . . . ?
O33 C145 C146 O34 1.2(5) . . . . ?
O34 C146 C147 C148 178.1(4) . . . . ?
C145 C146 C147 C148 0.0(6) . . . . ?
C146 C147 C148 C143 -0.8(6) . . . . ?
C146 C147 C148 C149 179.7(4) . . . . ?
C144 C143 C148 C147 1.9(6) . . . . ?
C142 C143 C148 C147 -177.3(4) . . . . ?
C144 C143 C148 C149 -178.5(4) . . . . ?
C142 C143 C148 C149 2.2(6) . . . . ?
C135 C136 C149 C150 0.6(6) . . . . ?
C137 C136 C149 C150 178.6(4) . . . . ?
C135 C136 C149 C148 -179.8(4) . . . . ?
C137 C136 C149 C148 -1.8(6) . . . . ?
C147 C148 C149 C150 -1.9(6) . . . . ?
C143 C148 C149 C150 178.6(4) . . . . ?
C147 C148 C149 C136 178.5(4) . . . . ?
C143 C148 C149 C136 -1.1(6) . . . . ?
C134 C133 C150 C149 -1.4(8) . . . . ?
O25 C133 C150 C149 -178.1(4) . . . . ?
C136 C149 C150 C133 1.2(7) . . . . ?
C148 C149 C150 C133 -178.4(4) . . . . ?
C161 C151 C152 O27 -0.8(8) . . . . ?
C160 C151 C152 O27 -179.1(5) . . . . ?
C161 C151 C152 C153 -179.3(5) . . . . ?
C160 C151 C152 C153 2.4(8) . . . . ?
O27 C152 C153 O28 -2.6(6) . . . . ?
C151 C152 C153 O28 176.1(5) . . . . ?
O27 C152 C153 C154 -177.9(5) . . . . ?
C151 C152 C153 C154 0.8(9) . . . . ?
O28 C153 C154 C155 -177.8(6) . . . . ?
C152 C153 C154 C155 -3.5(9) . . . . ?
C153 C154 C155 C156 -175.0(6) . . . . ?
C153 C154 C155 C160 2.8(9) . . . . ?
C154 C155 C156 C157 178.3(6) . . . . ?
C160 C155 C156 C157 0.5(9) . . . . ?
C155 C156 C157 C158 -2.6(9) . . . . ?
C156 C157 C158 C159 2.9(9) . . . . ?
C157 C158 C159 C160 -1.0(8) . . . . ?
C158 C159 C160 C155 -1.0(8) . . . . ?
C158 C159 C160 C151 -178.1(5) . . . . ?
C156 C155 C160 C159 1.3(7) . . . . ?
C154 C155 C160 C159 -176.6(5) . . . . ?
C156 C155 C160 C151 178.4(5) . . . . ?
C154 C155 C160 C151 0.5(7) . . . . ?
C152 C151 C160 C159 174.0(5) . . . . ?
C161 C151 C160 C159 -4.3(7) . . . . ?
C152 C151 C160 C155 -3.0(7) . . . . ?
C161 C151 C160 C155 178.8(5) . . . . ?
C152 C151 C161 C162 -50.7(6) . . . . ?
C160 C151 C161 C162 127.4(5) . . . . ?
C152 C151 C161 C166 127.3(6) . . . . ?
C160 C151 C161 C166 -54.6(6) . . . . ?
C166 C161 C162 C163 1.6(6) . . . . ?
C151 C161 C162 C163 179.8(4) . . . . ?
C161 C162 C163 C164 -3.0(7) . . . . ?
C162 C163 C164 C165 3.1(7) . . . . ?
C162 C163 C164 C167 179.2(4) . . . . ?
C163 C164 C165 C166 -2.2(7) . . . . ?
C167 C164 C165 C166 -178.2(5) . . . . ?
C164 C165 C166 C161 1.1(8) . . . . ?
C162 C161 C166 C165 -0.8(7) . . . . ?
C151 C161 C166 C165 -178.9(5) . . . . ?
C163 C164 C167 C172 -49.7(8) . . . . ?
C165 C164 C167 C172 126.1(7) . . . . ?
C163 C164 C167 C168 133.7(5) . . . . ?
C165 C164 C167 C168 -50.4(7) . . . . ?
C172 C167 C168 C169 5.6(8) . . . . ?
C164 C167 C168 C169 -177.5(5) . . . . ?
C167 C168 C169 C170 -1.0(8) . . . . ?
C168 C169 C170 C171 -4.7(8) . . . . ?
C168 C169 C170 C173 -179.6(4) . . . . ?
C169 C170 C171 C172 5.5(11) . . . . ?
C173 C170 C171 C172 -179.8(6) . . . . ?
C168 C167 C172 C171 -5.0(11) . . . . ?
C164 C167 C172 C171 178.2(7) . . . . ?
C170 C171 C172 C167 -0.5(13) . . . . ?
C171 C170 C173 C174 119.3(7) . . . . ?
C169 C170 C173 C174 -66.0(7) . . . . ?
C171 C170 C173 C182 -59.0(8) . . . . ?
C169 C170 C173 C182 115.7(6) . . . . ?
C182 C173 C174 O37 177.0(5) . . . . ?
C170 C173 C174 O37 -1.3(9) . . . . ?
C182 C173 C174 C175 1.5(8) . . . . ?
C170 C173 C174 C175 -176.9(5) . . . . ?
C173 C174 C175 C176 -2.3(9) . . . . ?
O37 C174 C175 C176 -178.6(6) . . . . ?
C173 C174 C175 O38 179.2(5) . . . . ?
O37 C174 C175 O38 2.9(6) . . . . ?
O38 C175 C176 C177 179.2(6) . . . . ?
C174 C175 C176 C177 0.9(10) . . . . ?
C175 C176 C177 C178 -179.6(6) . . . . ?
C175 C176 C177 C182 1.2(10) . . . . ?
C182 C177 C178 C179 -1.8(12) . . . . ?
C176 C177 C178 C179 178.9(8) . . . . ?
C177 C178 C179 C180 0.0(15) . . . . ?
C178 C179 C180 C181 2.3(16) . . . . ?
C179 C180 C181 C182 -2.6(13) . . . . ?
C180 C181 C182 C177 0.7(9) . . . . ?
C180 C181 C182 C173 -176.7(6) . . . . ?
C178 C177 C182 C181 1.4(9) . . . . ?
C176 C177 C182 C181 -179.3(6) . . . . ?
C178 C177 C182 C173 178.9(6) . . . . ?
C176 C177 C182 C173 -1.9(9) . . . . ?
C174 C173 C182 C181 177.9(5) . . . . ?
C170 C173 C182 C181 -3.8(9) . . . . ?
C174 C173 C182 C177 0.6(8) . . . . ?
C170 C173 C182 C177 178.9(5) . . . . ?
O39 C183 C184 C185 178.2(4) . . . . ?
C200 C183 C184 C185 -1.6(7) . . . . ?
O39 C183 C184 O40 1.7(5) . . . . ?
C200 C183 C184 O40 -178.1(4) . . . . ?
O40 C184 C185 C186 177.5(4) . . . . ?
C183 C184 C185 C186 1.6(6) . . . . ?
C184 C185 C186 C199 -0.6(6) . . . . ?
C184 C185 C186 C187 -179.5(4) . . . . ?
C199 C186 C187 C188 -176.9(3) . . . . ?
C185 C186 C187 C188 1.9(5) . . . . ?
C199 C186 C187 C192 1.9(5) . . . . ?
C185 C186 C187 C192 -179.3(3) . . . . ?
C192 C187 C188 C189 0.7(5) . . . . ?
C186 C187 C188 C189 179.5(4) . . . . ?
C187 C188 C189 O41 179.5(4) . . . . ?
C187 C188 C189 C190 -2.0(6) . . . . ?
C188 C189 C190 C191 2.0(6) . . . . ?
O41 C189 C190 C191 -179.2(3) . . . . ?
C188 C189 C190 O42 -178.9(3) . . . . ?
O41 C189 C190 O42 0.0(5) . . . . ?
O42 C190 C191 C192 -179.6(3) . . . . ?
C189 C190 C191 C192 -0.6(6) . . . . ?
C190 C191 C192 C187 -0.6(5) . . . . ?
C190 C191 C192 C193 -179.4(3) . . . . ?
C188 C187 C192 C191 0.6(5) . . . . ?
C186 C187 C192 C191 -178.2(3) . . . . ?
C188 C187 C192 C193 179.4(3) . . . . ?
C186 C187 C192 C193 0.6(5) . . . . ?
C191 C192 C193 C198 176.2(3) . . . . ?
C187 C192 C193 C198 -2.7(5) . . . . ?
C191 C192 C193 C194 -5.4(5) . . . . ?
C187 C192 C193 C194 175.7(3) . . . . ?
C198 C193 C194 C195 -2.8(6) . . . . ?
C192 C193 C194 C195 178.7(3) . . . . ?
C193 C194 C195 O45 178.5(4) . . . . ?
C193 C194 C195 C196 -0.3(6) . . . . ?
C194 C195 C196 C197 2.1(7) . . . . ?
O45 C195 C196 C197 -176.9(4) . . . . ?
C194 C195 C196 O46 -179.7(4) . . . . ?
O45 C195 C196 O46 1.3(5) . . . . ?
O46 C196 C197 C198 -178.6(4) . . . . ?
C195 C196 C197 C198 -0.7(7) . . . . ?
C194 C193 C198 C197 4.2(6) . . . . ?
C192 C193 C198 C197 -177.4(3) . . . . ?
C194 C193 C198 C199 -176.1(3) . . . . ?
C192 C193 C198 C199 2.3(5) . . . . ?
C196 C197 C198 C193 -2.4(6) . . . . ?
C196 C197 C198 C199 177.9(4) . . . . ?
C185 C186 C199 C200 -0.3(6) . . . . ?
C187 C186 C199 C200 178.5(3) . . . . ?
C185 C186 C199 C198 178.9(3) . . . . ?
C187 C186 C199 C198 -2.2(5) . . . . ?
C193 C198 C199 C186 0.1(5) . . . . ?
C197 C198 C199 C186 179.8(4) . . . . ?
C193 C198 C199 C200 179.4(3) . . . . ?
C197 C198 C199 C200 -0.9(6) . . . . ?
O39 C183 C200 C199 -179.2(4) . . . . ?
C184 C183 C200 C199 0.6(6) . . . . ?
C186 C199 C200 C183 0.3(6) . . . . ?
C198 C199 C200 C183 -178.9(4) . . . . ?
C210 C201 C202 O43 178.3(3) . . . . ?
C211 C201 C202 O43 -3.6(6) . . . . ?
C210 C201 C202 C203 1.0(5) . . . . ?
C211 C201 C202 C203 179.2(3) . . . . ?
O43 C202 C203 C204 180.0(3) . . . . ?
C201 C202 C203 C204 -2.3(6) . . . . ?
O43 C202 C203 O44 -0.2(4) . . . . ?
C201 C202 C203 O44 177.5(4) . . . . ?
O44 C203 C204 C205 -178.1(4) . . . . ?
C202 C203 C204 C205 1.8(6) . . . . ?
C203 C204 C205 C206 178.0(3) . . . . ?
C203 C204 C205 C210 -0.1(5) . . . . ?
C204 C205 C206 C207 -178.8(4) . . . . ?
C210 C205 C206 C207 -0.7(6) . . . . ?
C205 C206 C207 C208 -0.2(6) . . . . ?
C206 C207 C208 C209 0.0(6) . . . . ?
C207 C208 C209 C210 1.1(6) . . . . ?
C208 C209 C210 C205 -1.8(5) . . . . ?
C208 C209 C210 C201 179.1(3) . . . . ?
C206 C205 C210 C209 1.6(5) . . . . ?
C204 C205 C210 C209 179.7(3) . . . . ?
C206 C205 C210 C201 -179.3(3) . . . . ?
C204 C205 C210 C201 -1.2(5) . . . . ?
C202 C201 C210 C209 179.7(4) . . . . ?
C211 C201 C210 C209 1.6(5) . . . . ?
C202 C201 C210 C205 0.7(5) . . . . ?
C211 C201 C210 C205 -177.5(3) . . . . ?
C202 C201 C211 C212 122.3(4) . . . . ?
C210 C201 C211 C212 -59.6(5) . . . . ?
C202 C201 C211 C216 -55.1(5) . . . . ?
C210 C201 C211 C216 122.9(4) . . . . ?
C216 C211 C212 C213 -3.8(6) . . . . ?
C201 C211 C212 C213 178.6(4) . . . . ?
C211 C212 C213 C214 0.3(6) . . . . ?
C212 C213 C214 C215 2.5(6) . . . . ?
C212 C213 C214 C217 -178.7(4) . . . . ?
C213 C214 C215 C216 -1.6(7) . . . . ?
C217 C214 C215 C216 179.5(4) . . . . ?
C214 C215 C216 C211 -1.9(8) . . . . ?
C212 C211 C216 C215 4.6(7) . . . . ?
C201 C211 C216 C215 -177.8(4) . . . . ?
C213 C214 C217 C222 20.8(7) . . . . ?
C215 C214 C217 C222 -160.4(5) . . . . ?
C213 C214 C217 C218 -164.2(4) . . . . ?
C215 C214 C217 C218 14.5(6) . . . . ?
C222 C217 C218 C219 -6.0(8) . . . . ?
C214 C217 C218 C219 178.6(5) . . . . ?
C217 C218 C219 C220 2.4(8) . . . . ?
C218 C219 C220 C221 4.9(8) . . . . ?
C218 C219 C220 C223 -178.6(4) . . . . ?
C219 C220 C221 C222 -8.3(9) . . . . ?
C223 C220 C221 C222 175.4(6) . . . . ?
C218 C217 C222 C221 2.6(9) . . . . ?
C214 C217 C222 C221 178.0(6) . . . . ?
C220 C221 C222 C217 4.6(11) . . . . ?
C221 C220 C223 C224 -117.8(5) . . . . ?
C219 C220 C223 C224 66.0(5) . . . . ?
C221 C220 C223 C232 62.7(6) . . . . ?
C219 C220 C223 C232 -113.5(5) . . . . ?
C232 C223 C224 O35 176.3(4) . . . . ?
C220 C223 C224 O35 -3.2(7) . . . . ?
C232 C223 C224 C225 -1.3(6) . . . . ?
C220 C223 C224 C225 179.1(4) . . . . ?
O35 C224 C225 O36 1.2(5) . . . . ?
C223 C224 C225 O36 179.3(4) . . . . ?
O35 C224 C225 C226 -179.4(4) . . . . ?
C223 C224 C225 C226 -1.3(6) . . . . ?
O36 C225 C226 C227 -177.6(4) . . . . ?
C224 C225 C226 C227 3.1(6) . . . . ?
C225 C226 C227 C228 175.5(4) . . . . ?
C225 C226 C227 C232 -2.4(6) . . . . ?
C226 C227 C228 C229 -177.3(4) . . . . ?
C232 C227 C228 C229 0.6(6) . . . . ?
C227 C228 C229 C230 0.2(8) . . . . ?
C228 C229 C230 C231 -1.0(7) . . . . ?
C229 C230 C231 C232 1.1(7) . . . . ?
C230 C231 C232 C223 177.4(4) . . . . ?
C230 C231 C232 C227 -0.2(6) . . . . ?
C224 C223 C232 C231 -175.5(4) . . . . ?
C220 C223 C232 C231 4.0(6) . . . . ?
C224 C223 C232 C227 2.1(5) . . . . ?
C220 C223 C232 C227 -178.4(3) . . . . ?
C226 C227 C232 C231 177.4(4) . . . . ?
C228 C227 C232 C231 -0.6(5) . . . . ?
C226 C227 C232 C223 -0.3(6) . . . . ?
C228 C227 C232 C223 -178.3(4) . . . . ?
C242 C233 C234 C235 0.7(7) . . . . ?
C243 C233 C234 C235 178.0(5) . . . . ?
C242 C233 C234 O47 -179.7(4) . . . . ?
C243 C233 C234 O47 -2.5(8) . . . . ?
O47 C234 C235 O48 2.6(6) . . . . ?
C233 C234 C235 O48 -177.7(4) . . . . ?
O47 C234 C235 C236 -178.4(4) . . . . ?
C233 C234 C235 C236 1.2(8) . . . . ?
C234 C235 C236 C237 -0.6(8) . . . . ?
O48 C235 C236 C237 178.3(5) . . . . ?
C235 C236 C237 C242 -2.0(9) . . . . ?
C235 C236 C237 C238 -179.2(5) . . . . ?
C242 C237 C238 C239 -0.4(11) . . . . ?
C236 C237 C238 C239 176.8(8) . . . . ?
C237 C238 C239 C240 -1.8(16) . . . . ?
C238 C239 C240 C241 4.7(19) . . . . ?
C239 C240 C241 C242 -5.2(14) . . . . ?
C236 C237 C242 C233 4.1(9) . . . . ?
C238 C237 C242 C233 -179.1(6) . . . . ?
C236 C237 C242 C241 -177.1(5) . . . . ?
C238 C237 C242 C241 -0.2(10) . . . . ?
C234 C233 C242 C237 -3.3(8) . . . . ?
C243 C233 C242 C237 179.4(5) . . . . ?
C234 C233 C242 C241 177.9(5) . . . . ?
C243 C233 C242 C241 0.6(8) . . . . ?
C240 C241 C242 C237 3.2(10) . . . . ?
C240 C241 C242 C233 -178.0(7) . . . . ?
C234 C233 C243 C248 -93.9(7) . . . . ?
C242 C233 C243 C248 83.2(7) . . . . ?
C234 C233 C243 C244 93.4(7) . . . . ?
C242 C233 C243 C244 -89.5(8) . . . . ?
C248 C243 C244 C245 5.7(11) . . . . ?
C233 C243 C244 C245 179.0(8) . . . . ?
C243 C244 C245 C246 0.6(13) . . . . ?
C244 C245 C246 C247 -7.1(12) . . . . ?
C244 C245 C246 C249 -178.4(7) . . . . ?
C245 C246 C247 C248 7.7(12) . . . . ?
C249 C246 C247 C248 178.8(7) . . . . ?
C246 C247 C248 C243 -1.6(13) . . . . ?
C244 C243 C248 C247 -5.1(11) . . . . ?
C233 C243 C248 C247 -178.4(7) . . . . ?
C245 C246 C249 C254 -159.5(9) . . . . ?
C247 C246 C249 C254 30.0(11) . . . . ?
C245 C246 C249 C250 29.4(10) . . . . ?
C247 C246 C249 C250 -141.1(8) . . . . ?
C254 C249 C250 C251 6.5(11) . . . . ?
C246 C249 C250 C251 178.1(7) . . . . ?
C249 C250 C251 C252 4.2(11) . . . . ?
C250 C251 C252 C253 -13.5(12) . . . . ?
C250 C251 C252 C255 175.8(7) . . . . ?
C251 C252 C253 C254 13.6(17) . . . . ?
C255 C252 C253 C254 -176.5(10) . . . . ?
C246 C249 C254 C253 -178.7(10) . . . . ?
C250 C249 C254 C253 -7.4(15) . . . . ?
C252 C253 C254 C249 -3(2) . . . . ?
C253 C252 C255 C256 79.2(10) . . . . ?
C251 C252 C255 C256 -111.3(7) . . . . ?
C253 C252 C255 C264 -109.8(10) . . . . ?
C251 C252 C255 C264 59.7(8) . . . . ?
C264 C255 C256 O31 176.1(6) . . . . ?
C252 C255 C256 O31 -12.8(8) . . . . ?
C264 C255 C256 C257 -0.2(6) . . . . ?
C252 C255 C256 C257 170.9(6) . . . . ?
C255 C256 C257 O32 176.4(5) . . . . ?
O31 C256 C257 O32 -0.4(6) . . . . ?
C255 C256 C257 C258 -2.2(7) . . . . ?
O31 C256 C257 C258 -179.1(6) . . . . ?
O32 C257 C258 C259 -173.9(8) . . . . ?
C256 C257 C258 C259 4.3(11) . . . . ?
C257 C258 C259 C260 177.0(8) . . . . ?
C257 C258 C259 C264 -3.7(12) . . . . ?
C258 C259 C260 C261 -177.6(10) . . . . ?
C264 C259 C260 C261 3.2(13) . . . . ?
C259 C260 C261 C262 0(2) . . . . ?
C260 C261 C262 C263 -3(2) . . . . ?
C261 C262 C263 C264 2.7(16) . . . . ?
C262 C263 C264 C255 176.6(7) . . . . ?
C262 C263 C264 C259 0.3(11) . . . . ?
C256 C255 C264 C263 -175.7(5) . . . . ?
C252 C255 C264 C263 13.2(9) . . . . ?
C256 C255 C264 C259 0.7(8) . . . . ?
C252 C255 C264 C259 -170.4(6) . . . . ?
C258 C259 C264 C263 177.6(6) . . . . ?
C260 C259 C264 C263 -3.1(10) . . . . ?
C258 C259 C264 C255 1.2(10) . . . . ?
C260 C259 C264 C255 -179.5(6) . . . . ?
C150 C133 O25 B7 179.3(5) . . . . ?
C134 C133 O25 B7 2.2(6) . . . . ?
C135 C134 O26 B7 -177.2(6) . . . . ?
C133 C134 O26 B7 2.7(6) . . . . ?
C151 C152 O27 B7 -172.8(6) . . . . ?
C153 C152 O27 B7 5.9(6) . . . . ?
C154 C153 O28 B7 172.9(7) . . . . ?
C152 C153 O28 B7 -1.9(7) . . . . ?
C138 C139 O29 B8 -178.0(6) . . . . ?
C140 C139 O29 B8 1.4(7) . . . . ?
C141 C140 O30 B8 179.1(6) . . . . ?
C139 C140 O30 B8 -1.6(7) . . . . ?
C255 C256 O31 B8 -172.2(5) . . . . ?
C257 C256 O31 B8 4.4(6) . . . . ?
C258 C257 O32 B8 174.4(8) . . . . ?
C256 C257 O32 B8 -4.0(7) . . . . ?
C144 C145 O33 B9 176.2(4) . . . . ?
C146 C145 O33 B9 -3.8(4) . . . . ?
C147 C146 O34 B9 -176.4(4) . . . . ?
C145 C146 O34 B9 2.0(4) . . . . ?
C223 C224 O35 B9 -174.5(5) . . . . ?
C225 C224 O35 B9 3.4(5) . . . . ?
C226 C225 O36 B9 175.6(5) . . . . ?
C224 C225 O36 B9 -5.1(5) . . . . ?
C173 C174 O37 B10 -177.1(6) . . . . ?
C175 C174 O37 B10 -1.1(6) . . . . ?
C176 C175 O38 B10 178.2(6) . . . . ?
C174 C175 O38 B10 -3.3(6) . . . . ?
C200 C183 O39 B10 175.7(5) . . . . ?
C184 C183 O39 B10 -4.1(5) . . . . ?
C185 C184 O40 B10 -174.9(5) . . . . ?
C183 C184 O40 B10 1.4(5) . . . . ?
C188 C189 O41 B11 -177.9(4) . . . . ?
C190 C189 O41 B11 3.4(5) . . . . ?
C191 C190 O42 B11 175.8(4) . . . . ?
C189 C190 O42 B11 -3.3(4) . . . . ?
C201 C202 O43 B11 -168.5(4) . . . . ?
C203 C202 O43 B11 9.0(4) . . . . ?
C204 C203 O44 B11 171.2(4) . . . . ?
C202 C203 O44 B11 -8.7(4) . . . . ?
C194 C195 O45 B12 178.4(5) . . . . ?
C196 C195 O45 B12 -2.7(5) . . . . ?
C197 C196 O46 B12 178.8(5) . . . . ?
C195 C196 O46 B12 0.7(6) . . . . ?
C235 C234 O47 B12 -3.4(5) . . . . ?
C233 C234 O47 B12 176.9(5) . . . . ?
C234 C235 O48 B12 -0.6(5) . . . . ?
C236 C235 O48 B12 -179.6(5) . . . . ?
C134 O26 B7 O25 -1.3(6) . . . . ?
C134 O26 B7 O28 120.0(5) . . . . ?
C134 O26 B7 O27 -122.1(5) . . . . ?
C133 O25 B7 O26 -0.5(6) . . . . ?
C133 O25 B7 O28 -124.6(6) . . . . ?
C133 O25 B7 O27 122.2(5) . . . . ?
C153 O28 B7 O26 128.6(6) . . . . ?
C153 O28 B7 O25 -112.4(6) . . . . ?
C153 O28 B7 O27 5.2(7) . . . . ?
C152 O27 B7 O26 -130.9(5) . . . . ?
C152 O27 B7 O25 110.8(5) . . . . ?
C152 O27 B7 O28 -6.7(7) . . . . ?
C257 O32 B8 O30 129.1(6) . . . . ?
C257 O32 B8 O31 6.4(7) . . . . ?
C257 O32 B8 O29 -110.1(7) . . . . ?
C140 O30 B8 O32 127.2(6) . . . . ?
C140 O30 B8 O31 -114.3(6) . . . . ?
C140 O30 B8 O29 2.3(7) . . . . ?
C256 O31 B8 O32 -6.4(7) . . . . ?
C256 O31 B8 O30 -131.2(5) . . . . ?
C256 O31 B8 O29 113.6(5) . . . . ?
C139 O29 B8 O32 -128.4(6) . . . . ?
C139 O29 B8 O30 -2.2(7) . . . . ?
C139 O29 B8 O31 117.2(5) . . . . ?
C146 O34 B9 O33 -4.2(4) . . . . ?
C146 O34 B9 O35 -128.9(4) . . . . ?
C146 O34 B9 O36 114.8(4) . . . . ?
C145 O33 B9 O34 4.9(4) . . . . ?
C145 O33 B9 O35 131.1(4) . . . . ?
C145 O33 B9 O36 -115.6(4) . . . . ?
C224 O35 B9 O34 -127.4(4) . . . . ?
C224 O35 B9 O33 111.1(4) . . . . ?
C224 O35 B9 O36 -6.1(5) . . . . ?
C225 O36 B9 O34 130.2(4) . . . . ?
C225 O36 B9 O33 -112.6(4) . . . . ?
C225 O36 B9 O35 6.8(5) . . . . ?
C175 O38 B10 O40 124.7(5) . . . . ?
C175 O38 B10 O37 2.5(6) . . . . ?
C175 O38 B10 O39 -118.8(5) . . . . ?
C184 O40 B10 O38 116.4(4) . . . . ?
C184 O40 B10 O37 -125.4(4) . . . . ?
C184 O40 B10 O39 -3.7(5) . . . . ?
C174 O37 B10 O38 -0.8(6) . . . . ?
C174 O37 B10 O40 -123.7(5) . . . . ?
C174 O37 B10 O39 119.3(5) . . . . ?
C183 O39 B10 O38 -117.0(5) . . . . ?
C183 O39 B10 O40 4.7(5) . . . . ?
C183 O39 B10 O37 126.2(5) . . . . ?
C189 O41 B11 O44 -127.6(4) . . . . ?
C189 O41 B11 O43 116.3(4) . . . . ?
C189 O41 B11 O42 -5.2(4) . . . . ?
C203 O44 B11 O41 -107.8(4) . . . . ?
C203 O44 B11 O43 13.4(4) . . . . ?
C203 O44 B11 O42 133.9(4) . . . . ?
C202 O43 B11 O41 108.1(4) . . . . ?
C202 O43 B11 O44 -13.6(4) . . . . ?
C202 O43 B11 O42 -134.3(3) . . . . ?
C190 O42 B11 O41 5.1(4) . . . . ?
C190 O42 B11 O44 128.0(4) . . . . ?
C190 O42 B11 O43 -116.5(4) . . . . ?
C234 O47 B12 O48 3.0(5) . . . . ?
C234 O47 B12 O46 -118.2(4) . . . . ?
C234 O47 B12 O45 124.5(4) . . . . ?
C235 O48 B12 O47 -1.5(5) . . . . ?
C235 O48 B12 O46 120.1(5) . . . . ?
C235 O48 B12 O45 -123.7(5) . . . . ?
C196 O46 B12 O47 -124.2(4) . . . . ?
C196 O46 B12 O48 118.3(5) . . . . ?
C196 O46 B12 O45 -2.2(6) . . . . ?
C195 O45 B12 O47 124.6(4) . . . . ?
C195 O45 B12 O48 -117.6(4) . . . . ?
C195 O45 B12 O46 3.0(6) . . . . ?
N1 C265 C266 C267 -159.3(9) . . . . ?
C265 C266 C267 C268 -168.8(9) . . . . ?
N1 C269 C270 C271 163.2(8) . . . . ?
C269 C270 C271 C272 -72.7(10) . . . . ?
N1 C273 C274 C275 172.7(9) . . . . ?
C273 C274 C275 C276 -176.5(13) . . . . ?
N1 C277 C278 C279 -170.3(7) . . . . ?
C277 C278 C279 C280 161.3(11) . . . . ?
C266 C265 N1 C269 53.9(10) . . . . ?
C266 C265 N1 C273 176.2(7) . . . . ?
C266 C265 N1 C277 -62.4(9) . . . . ?
C270 C269 N1 C265 53.6(10) . . . . ?
C270 C269 N1 C273 -65.6(8) . . . . ?
C270 C269 N1 C277 172.2(7) . . . . ?
C274 C273 N1 C265 170.7(10) . . . . ?
C274 C273 N1 C269 -63.5(10) . . . . ?
C274 C273 N1 C277 52.9(13) . . . . ?
C278 C277 N1 C265 -68.9(9) . . . . ?
C278 C277 N1 C269 167.2(8) . . . . ?
C278 C277 N1 C273 47.0(11) . . . . ?
N2 C281 C282 C283 -171.4(6) . . . . ?
C281 C282 C283 C284 -177.3(7) . . . . ?
N2 C285 C286 C287 174.7(6) . . . . ?
C285 C286 C287 C288 178.3(10) . . . . ?
N2 C289 C290 C291 -169.8(5) . . . . ?
C289 C290 C291 C292 -178.7(5) . . . . ?
N2 C293 C294 C295 172.3(6) . . . . ?
C293 C294 C295 C296 172.8(8) . . . . ?
C286 C285 N2 C289 58.5(6) . . . . ?
C286 C285 N2 C281 -60.1(6) . . . . ?
C286 C285 N2 C293 179.1(5) . . . . ?
C290 C289 N2 C285 58.6(6) . . . . ?
C290 C289 N2 C281 -179.4(5) . . . . ?
C290 C289 N2 C293 -58.9(6) . . . . ?
C282 C281 N2 C285 -57.5(6) . . . . ?
C282 C281 N2 C289 -179.3(5) . . . . ?
C282 C281 N2 C293 60.2(6) . . . . ?
C294 C293 N2 C285 175.2(5) . . . . ?
C294 C293 N2 C289 -63.8(6) . . . . ?
C294 C293 N2 C281 53.8(7) . . . . ?
N3 C297 C298 C299 152.4(6) . . . . ?
C297 C298 C299 C300 -173.7(8) . . . . ?
N3 C301 C302 C303 -177.0(6) . . . . ?
C301 C302 C303 C304 -176.3(8) . . . . ?
N3 C305 C306 C307 -174.6(6) . . . . ?
C305 C306 C307 C308 -167.1(8) . . . . ?
N3 C309 C310 C311 -177.2(6) . . . . ?
C309 C310 C311 C312 169.6(7) . . . . ?
C302 C301 N3 C309 -64.7(8) . . . . ?
C302 C301 N3 C297 60.6(8) . . . . ?
C302 C301 N3 C305 179.9(6) . . . . ?
C310 C309 N3 C301 -161.2(7) . . . . ?
C310 C309 N3 C297 63.6(8) . . . . ?
C310 C309 N3 C305 -47.6(8) . . . . ?
C298 C297 N3 C301 51.3(9) . . . . ?
C298 C297 N3 C309 179.6(5) . . . . ?
C298 C297 N3 C305 -67.6(6) . . . . ?
C306 C305 N3 C301 58.4(7) . . . . ?
C306 C305 N3 C309 -60.0(7) . . . . ?
C306 C305 N3 C297 -170.8(6) . . . . ?
N4 C313 C314 C315 176.7(6) . . . . ?
C313 C314 C315 C316 173.9(7) . . . . ?
N4 C317 C318 C319 -174.0(10) . . . . ?
C317 C318 C319 C320 -160.0(14) . . . . ?
N4 C321 C322 C323 -174.8(6) . . . . ?
C321 C322 C323 C324 176.0(7) . . . . ?
N4 C325 C326 C327 172.8(6) . . . . ?
C325 C326 C327 C328 175.3(7) . . . . ?
C318 C317 N4 C313 -58.5(9) . . . . ?
C318 C317 N4 C321 59.9(10) . . . . ?
C318 C317 N4 C325 -176.7(8) . . . . ?
C314 C313 N4 C317 -57.4(8) . . . . ?
C314 C313 N4 C321 179.8(6) . . . . ?
C314 C313 N4 C325 60.0(7) . . . . ?
C322 C321 N4 C317 60.3(9) . . . . ?
C322 C321 N4 C313 179.3(7) . . . . ?
C322 C321 N4 C325 -61.8(8) . . . . ?
C326 C325 N4 C317 177.5(6) . . . . ?
C326 C325 N4 C313 60.2(7) . . . . ?
C326 C325 N4 C321 -57.1(8) . . . . ?
N5 C329 C330 C331 -167.9(8) . . . . ?
C329 C330 C331 C332 -169.3(9) . . . . ?
N5 C333 C334 C335 -174.1(8) . . . . ?
C333 C334 C335 C336 175.6(11) . . . . ?
N5 C337 C338 C339 174.8(7) . . . . ?
C337 C338 C339 C340 179.4(8) . . . . ?
N5 C341 C342 C343 -174.3(7) . . . . ?
C341 C342 C343 C344 -176.9(8) . . . . ?
C334 C333 N5 C337 -59.8(9) . . . . ?
C334 C333 N5 C341 178.5(7) . . . . ?
C334 C333 N5 C329 60.0(9) . . . . ?
C338 C337 N5 C333 -61.5(9) . . . . ?
C338 C337 N5 C341 57.4(9) . . . . ?
C338 C337 N5 C329 177.4(7) . . . . ?
C342 C341 N5 C333 -176.7(7) . . . . ?
C342 C341 N5 C337 61.4(9) . . . . ?
C342 C341 N5 C329 -57.7(8) . . . . ?
C330 C329 N5 C333 61.2(9) . . . . ?
C330 C329 N5 C337 -176.8(7) . . . . ?
C330 C329 N5 C341 -55.5(9) . . . . ?
N6 C345 C346 C347 174.2(12) . . . . ?
C345 C346 C347 C348 172.1(16) . . . . ?
N6 C349 C350 C351 -175.3(9) . . . . ?
C349 C350 C351 C352 177.1(11) . . . . ?
N6 C353 C354 C355 -167.5(7) . . . . ?
C353 C354 C355 C356 -169.7(7) . . . . ?
N6 C357 C358 C359 172.8(9) . . . . ?
C357 C358 C359 C360 172.5(14) . . . . ?
C346 C345 N6 C353 -60.9(11) . . . . ?
C346 C345 N6 C357 174.2(9) . . . . ?
C346 C345 N6 C349 57.2(12) . . . . ?
C354 C353 N6 C345 -164.9(7) . . . . ?
C354 C353 N6 C357 -41.7(10) . . . . ?
C354 C353 N6 C349 74.8(9) . . . . ?
C358 C357 N6 C345 58.1(10) . . . . ?
C358 C357 N6 C353 -65.2(9) . . . . ?
C358 C357 N6 C349 177.8(7) . . . . ?
C350 C349 N6 C345 48.8(12) . . . . ?
C350 C349 N6 C353 168.7(9) . . . . ?
C350 C349 N6 C357 -70.5(10) . . . . ?
N7 C361 C362 C363 170.0(15) . . . . ?
C361 C362 C363 C364 -101(3) . . . . ?
N7 C365 C366 C367 156.9(17) . . . . ?
C365 C366 C367 C368 132(2) . . . . ?
N7 C369 C370 C371 173.4(16) . . . . ?
C369 C370 C371 C372 -161(2) . . . . ?
N7 C373 C374 C375 -172.0(16) . . . . ?
C373 C374 C375 C376 -174.3(18) . . . . ?
C362 C361 N7 C373 -44.2(19) . . . . ?
C362 C361 N7 C369 75.9(17) . . . . ?
C362 C361 N7 C365 -167.3(14) . . . . ?
C374 C373 N7 C361 -59.3(17) . . . . ?
C374 C373 N7 C369 -173.0(13) . . . . ?
C374 C373 N7 C365 64.8(18) . . . . ?
C370 C369 N7 C361 167.9(14) . . . . ?
C370 C369 N7 C373 -69.3(16) . . . . ?
C370 C369 N7 C365 51.4(17) . . . . ?
C366 C365 N7 C361 -70.8(19) . . . . ?
C366 C365 N7 C373 162.1(16) . . . . ?
C366 C365 N7 C369 39.3(19) . . . . ?
N8 C377 C378 C379 -171.9(18) . . . . ?
C377 C378 C379 C380 -38(4) . . . . ?
N8 C381 C382 C383 166(2) . . . . ?
C381 C382 C383 C384 176(2) . . . . ?
N8 C385 C386 C387 -167.8(13) . . . . ?
C385 C386 C387 C388 172.3(16) . . . . ?
N8 C389 C390 C391 -169.2(13) . . . . ?
C389 C390 C391 C392 -175.1(16) . . . . ?
C390 C389 N8 C381 64.3(19) . . . . ?
C390 C389 N8 C377 -62.4(18) . . . . ?
C390 C389 N8 C385 -175.2(14) . . . . ?
C382 C381 N8 C389 167.5(18) . . . . ?
C382 C381 N8 C377 -63(2) . . . . ?
C382 C381 N8 C385 51(3) . . . . ?
C378 C377 N8 C389 -37(3) . . . . ?
C378 C377 N8 C381 -165(2) . . . . ?
C378 C377 N8 C385 76(3) . . . . ?
C386 C385 N8 C389 -62(2) . . . . ?
C386 C385 N8 C381 60(2) . . . . ?
C386 C385 N8 C377 177.4(18) . . . . ?
N9 C393 C394 C395 178.8(5) . . . . ?
C393 C394 C395 C396 -177.0(6) . . . . ?
N9 C397 C398 C399 -171.6(4) . . . . ?
C397 C398 C399 C400 -175.9(6) . . . . ?
N9 C401 C402 C403 180.0(6) . . . . ?
C401 C402 C403 C404 -176.9(7) . . . . ?
N9 C405 C406 C407 163.6(6) . . . . ?
C405 C406 C407 C408 169.3(8) . . . . ?
C398 C397 N9 C393 -58.2(5) . . . . ?
C398 C397 N9 C401 61.8(5) . . . . ?
C398 C397 N9 C405 -178.3(4) . . . . ?
C394 C393 N9 C397 -60.0(6) . . . . ?
C394 C393 N9 C401 177.9(4) . . . . ?
C394 C393 N9 C405 59.6(6) . . . . ?
C402 C401 N9 C397 56.6(6) . . . . ?
C402 C401 N9 C393 177.8(5) . . . . ?
C402 C401 N9 C405 -63.4(7) . . . . ?
C406 C405 N9 C397 174.7(5) . . . . ?
C406 C405 N9 C393 54.1(6) . . . . ?
C406 C405 N9 C401 -63.7(6) . . . . ?
N10 C409 C410 C411 -178(3) . . . . ?
C409 C410 C411 C412 117(3) . . . . ?
N10 C413 C414 C415 -166(2) . . . . ?
C413 C414 C415 C416 -175(2) . . . . ?
N10 C417 C418 C419 166(2) . . . . ?
C417 C418 C419 C420 103(3) . . . . ?
N10 C421 C422 C423 166(2) . . . . ?
C421 C422 C423 C424 -150(3) . . . . ?
C414 C413 N10 C421 -101(3) . . . . ?
C414 C413 N10 C409 27(4) . . . . ?
C414 C413 N10 C417 143(2) . . . . ?
C422 C421 N10 C413 -82(3) . . . . ?
C422 C421 N10 C409 157(2) . . . . ?
C422 C421 N10 C417 35(3) . . . . ?
C410 C409 N10 C413 178(3) . . . . ?
C410 C409 N10 C421 -59(4) . . . . ?
C410 C409 N10 C417 62(3) . . . . ?
C418 C417 N10 C413 36(3) . . . . ?
C418 C417 N10 C421 -81(3) . . . . ?
C418 C417 N10 C409 151(2) . . . . ?
N11 C425 C426 C427 -172(2) . . . . ?
C425 C426 C427 C428 -97(3) . . . . ?
N11 C429 C430 C431 -163(3) . . . . ?
C429 C430 C431 C432 -139(3) . . . . ?
N11 C433 C434 C435 125(3) . . . . ?
C433 C434 C435 C436 167(3) . . . . ?
N11 C437 C438 C439 162(3) . . . . ?
C437 C438 C439 C440 177(3) . . . . ?
C426 C425 N11 C437 59(4) . . . . ?
C426 C425 N11 C433 -64(3) . . . . ?
C426 C425 N11 C429 -172(3) . . . . ?
C438 C437 N11 C425 50(4) . . . . ?
C438 C437 N11 C433 178(3) . . . . ?
C438 C437 N11 C429 -74(4) . . . . ?
C434 C433 N11 C425 177(2) . . . . ?
C434 C433 N11 C437 49(3) . . . . ?
C434 C433 N11 C429 -71(3) . . . . ?
C430 C429 N11 C425 97(3) . . . . ?
C430 C429 N11 C437 -134(3) . . . . ?
C430 C429 N11 C433 -22(3) . . . . ?
N12 C441 C442 C443 -171.6(19) . . . . ?
C441 C442 C443 C444 -132(3) . . . . ?
N12 C445 C446 C447 166.2(18) . . . . ?
C445 C446 C447 C448 112(3) . . . . ?
N12 C449 C450 C451 -165(2) . . . . ?
C449 C450 C451 C452 -144(2) . . . . ?
N12 C453 C454 C455 -162(3) . . . . ?
C453 C454 C455 C456 -176(3) . . . . ?
C442 C441 N12 C449 39(3) . . . . ?
C442 C441 N12 C453 161(3) . . . . ?
C442 C441 N12 C445 -77(3) . . . . ?
C450 C449 N12 C441 83(3) . . . . ?
C450 C449 N12 C453 -40(3) . . . . ?
C450 C449 N12 C445 -160(2) . . . . ?
C454 C453 N12 C441 89(3) . . . . ?
C454 C453 N12 C449 -145(3) . . . . ?
C454 C453 N12 C445 -30(4) . . . . ?
C446 C445 N12 C441 -174.1(19) . . . . ?
C446 C445 N12 C449 64(2) . . . . ?
C446 C445 N12 C453 -53(3) . . . . ?
O49 C457 N13 C459 -175.6(12) . . . . ?
O49 C457 N13 C458 -4(2) . . . . ?
O50 C460 N14 C462 -2.9(13) . . . . ?
O50 C460 N14 C461 -178.4(10) . . . . ?
O51 C463 N15 C465 4.5(17) . . . . ?
O51 C463 N15 C464 176.5(11) . . . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.050



