# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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 
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data_2_7-tBuCzNB
_database_code_depnum_ccdc_archive 'CCDC 2411737'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3

# start Validation Reply Form
_vrf_THETM01_2_7-tBuCzNB         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Diffraction was weak or non-existant at higher angles and the data
 were truncated at 0.99 \%A.
;
_vrf_PLAT340_2_7-tBuCzNB         
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01242 Ang.
RESPONSE: Arises from the combination of modelled and unmodelled disorder,
 however, the structure of the compound is unambiguously determined.
;
_vrf_PLAT410_2_7-tBuCzNB         
;
PROBLEM: Short Intra H...H Contact H415 ..H418 . 1.81 Ang.
RESPONSE: These contacts arise across fused rings in the core of the molecule.
 While some distortion from planarity to avoid these steric clashes can occur
 in some cases, only so much distortion is possible.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H109 B N6'
_chemical_formula_sum            'C110 H109 B N6'
_chemical_formula_weight         1525.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0028 0.0015 '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 0.0014 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.788(4)
_cell_length_b                   26.037(5)
_cell_length_c                   36.228(7)
_cell_angle_alpha                83.835(4)
_cell_angle_beta                 87.668(4)
_cell_angle_gamma                87.908(3)
_cell_volume                     20406(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4841
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      17.796
_cell_measurement_theta_min      2.194
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.744464
_exptl_absorpt_correction_T_min  0.502106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1346 before and 0.0549 after correction.
 
For component 2:
 wR2(int) was 0.1694 before and 0.0825 after correction.
 The Ratio of minimum to maximum transmission is 0.67.

Final HKLF 4 output contains 268361 reflections, Rint = 0.1458
 (49647 with I > 3sig(I), Rint = 0.1154)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6528
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1458
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            268361
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        20.345
_diffrn_reflns_theta_max         20.345
_diffrn_reflns_theta_min         0.763
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  
'Fluid Film Devices diffractometer with Pilatus 2M detector'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_power             0.0
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25347
_reflns_number_total             43510
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       
'Diamond GDA - generic data acquisition software'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4572
_refine_ls_number_reflns         43196
_refine_ls_number_restraints     1777
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0921
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1620P)²+2.6810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2849
_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5683(11)
2 0.4317(11)

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5683(11)
 0.4317(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C499-C491 = C91C-C99C = C501-C499 = C99C-C01C = C499-C500 = C99C-C00C = C02C-
 C99C = C502-C499 = C486-C495 = C495-C496 = C95C-C96C = C495-C497 = C98C-C95C =
 C498-C495 = C95C-C86C = C95C-C97C = C495-C496 = C495-C497 = C498-C495 = C79B-
 C80B = C280-C279 = C279-C281 = C81B-C79B = C279-C282 = C79B-C82B = C477-C475 =
 C77C-C75C = C478-C475 = C78C-C75C = C476-C475 = C475-C466 = C75C-C66C = C76C-
 C75C = C479-C480 = C82C-C79C = C481-C479 = C80C-C79C = C482-C479 = C81C-C79C =
 C79C-C71C = C479-C471 = C699-C702 = C700-C699 = C99D-C00D = C99D-C01D = C701-
 C699 = C699-C691 = C99D-C02D = C691-C99D = C695-C698 = C95D-C96D = C697-C695 =
 C95D-C98D = C696-C695 = C95D-C97D = C686-C95D = C695-C686
 1.53 with sigma of 0.01
 C95-C86 = C96-C95 = C97-C95 = C98-C95 = C99-C91 = C100-C99 = C99-C102 = C99-
 C101 = C62C-C459 = C459-C462 = C60C-C459 = C459-C462 = C61C-C459 = C459-C462 =
 C81A-C79A = C81-C79 = C80A-C79A = C80-C79 = C82A-C79A = C82-C79
 1.53 with sigma of 0.02
 C491-C492 = C92C-C91C = C93C-C92C = C492-C493 = C94C-C93C = C493-C494 = C90C-
 C91C = C491-C490 = C489-C90C = C490-C489 = C489-C494 = C489-C94C = C488-C483 =
 C88C-C83C = C484-C483 = C83C-C84C = C485-C484 = C84C-C85C = C486-C485 = C85C-
 C86C = C487-C486 = C87C-C86C = C88C-C87C = C487-C488
 1.39 with sigma of 0.01
 C88C-C489 = C488-C489
 1.45 with sigma of 0.01
 N406-C494 = N406-C94C = N406-C483 = N406-C83C
 1.4 with sigma of 0.01
 C96D-C97D = C97D-C98D = C96D-C98D = C02D-C00D = C00D-C01D = C01D-C02D = C80C-
 C82C = C82C-C81C = C81C-C80C
 2.51 with sigma of 0.02
 N405-C463 = N5C-C63C = N405-C474 = N5C-C74C
 1.4 with sigma of 0.02
 C69C-C68C = C469-C468
 1.45 with sigma of 0.02
 C463-C464 = C64C-C63C = C65C-C64C = C465-C464 = C466-C465 = C65C-C66C = C467-
 C466 = C67C-C66C = C468-C467 = C68C-C67C = C463-C468 = C68C-C63C = C470-C469 =
 C69C-C70C = C474-C469 = C69C-C74C = C472-C471 = C71C-C72C = C471-C470 = C71C-
 C70C = C473-C472 = C73C-C72C = C474-C473 = C73C-C74C
 1.39 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N406 \\sim C00C \\sim C01C \\sim C02C \\sim C489 \\sim C483 \\sim C484 \\sim
C485 \\sim C486 \\sim C487 \\sim C488 \\sim C60C \\sim C61C \\sim C62C \\sim
C63C \\sim C64C \\sim C65C \\sim C66C \\sim C67C \\sim C68C \\sim C69C \\sim
C70C \\sim C71C \\sim C72C \\sim C73C \\sim C74C \\sim C75C \\sim C76C \\sim
C77C \\sim C78C \\sim C79C \\sim C80C \\sim C81C \\sim C82C \\sim C83C \\sim
C84C \\sim C85C \\sim C86C \\sim C87C \\sim C88C \\sim C489 \\sim C490 \\sim
C491 \\sim C492 \\sim C493 \\sim C494 \\sim C495 \\sim C496 \\sim C497 \\sim
C498 \\sim C499 \\sim C500 \\sim C501 \\sim C502 \\sim C83C \\sim C84C \\sim
C85C \\sim C86C \\sim C87C \\sim C88C \\sim C489 \\sim C490 \\sim C491 \\sim
C492 \\sim C493 \\sim C494 \\sim C495 \\sim C496 \\sim C497 \\sim C498 \\sim
C499 \\sim C500 \\sim C501 \\sim C502 \\sim C90C \\sim C91C \\sim C92C \\sim
C93C \\sim C94C \\sim C95C \\sim C96C \\sim C97C \\sim C98C \\sim C99C: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C699 \\sim C700 \\sim C701 \\sim C702 \\sim C95D \\sim C96D \\sim C97D \\sim
C98D \\sim C99D \\sim C00D \\sim C01D \\sim C02D \\sim C99D: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N405 \\sim N5C \\sim C463 \\sim C464 \\sim C465 \\sim C466 \\sim C467 \\sim
C468 \\sim C469 \\sim C470 \\sim C471 \\sim C472 \\sim C473 \\sim C474 \\sim
C475 \\sim C476 \\sim C477 \\sim C478 \\sim C479 \\sim C480 \\sim C481 \\sim
C482 \\sim C63C \\sim C64C \\sim C65C \\sim C66C \\sim C67C \\sim C68C \\sim
C69C \\sim C70C \\sim C71C \\sim C72C \\sim C73C \\sim C74C \\sim C75C \\sim
C76C \\sim C77C \\sim C78C \\sim C79C \\sim C80C \\sim C81C \\sim C82C: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C695 \\sim C696 \\sim C697 \\sim C698 \\sim C95D \\sim C96D \\sim C97D \\sim
C98D: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
C462 \\sim C462 \\sim C462 \\sim C60C \\sim C61C \\sim C62C: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C282 \\sim C82B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C79 \\sim C79A \\sim C80A \\sim C80 \\sim C82A \\sim C82 \\sim C81A \\sim C81:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 N6, C83, C84, C85, C86, C87, C88, C89, C90, C91, C92, C93, C94, C95, C96, C97,
  C98, C99, C100, C101, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C81A)=Sof(H81G)=Sof(H81H)=Sof(H81I)=Sof(C80A)=Sof(H80G)=Sof(H80H)=
 Sof(H80I)=Sof(C82A)=Sof(H82G)=Sof(H82H)=Sof(H82I)=Sof(C79A)=1-FVAR(1)
 Sof(C79)=Sof(C80)=Sof(H80D)=Sof(H80E)=Sof(H80F)=Sof(C81)=Sof(H81D)=Sof(H81E)=
 Sof(H81F)=Sof(C82)=Sof(H82D)=Sof(H82E)=Sof(H82F)=FVAR(1)
 Sof(C79B)=Sof(C80B)=Sof(H80J)=Sof(H80K)=Sof(H80L)=Sof(C81B)=Sof(H81J)=
 Sof(H81K)=Sof(H81L)=Sof(C82B)=Sof(H82J)=Sof(H82K)=Sof(H82L)=1-FVAR(2)
 Sof(C279)=Sof(C280)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C281)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=Sof(C282)=Sof(H28G)=Sof(H28H)=Sof(H28I)=FVAR(2)
 Sof(C99D)=Sof(C00D)=Sof(H00D)=Sof(H00E)=Sof(H00F)=Sof(C01D)=Sof(H01D)=
 Sof(H01E)=Sof(H01F)=Sof(C02D)=Sof(H02D)=Sof(H02E)=Sof(H02F)=1-FVAR(3)
 Sof(C699)=Sof(C700)=Sof(H70A)=Sof(H70B)=Sof(H70D)=Sof(C701)=Sof(H70E)=
 Sof(H70F)=Sof(H70G)=Sof(C702)=Sof(H70H)=Sof(H70I)=Sof(H70J)=FVAR(3)
 Sof(C95D)=Sof(C96D)=Sof(H96D)=Sof(H96E)=Sof(H96F)=Sof(C97D)=Sof(H97D)=
 Sof(H97E)=Sof(H97F)=Sof(C98D)=Sof(H98D)=Sof(H98E)=Sof(H98F)=1-FVAR(4)
 Sof(C695)=Sof(C696)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C697)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C698)=Sof(H69G)=Sof(H69H)=Sof(H69I)=FVAR(4)
 Sof(C83C)=Sof(C84C)=Sof(H84C)=Sof(C85C)=Sof(H85C)=Sof(C86C)=Sof(C87C)=
 Sof(H87C)=Sof(C88C)=Sof(C90C)=Sof(H90C)=Sof(C91C)=Sof(C92C)=Sof(H92C)=
 Sof(C93C)=Sof(H93C)=Sof(C94C)=Sof(C95C)=Sof(C96C)=Sof(H96A)=Sof(H96B)=
 Sof(H96C)=Sof(C97C)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C98C)=Sof(H98A)=
 Sof(H98B)=Sof(H98C)=Sof(C99C)=Sof(C00C)=Sof(H00A)=Sof(H00B)=Sof(H00C)=
 Sof(C01C)=Sof(H01A)=Sof(H01B)=Sof(H01C)=Sof(C02C)=Sof(H02A)=Sof(H02B)=
 Sof(H02C)=1-FVAR(5)
 Sof(C483)=Sof(C484)=Sof(H484)=Sof(C485)=Sof(H485)=Sof(C486)=Sof(C487)=
 Sof(H487)=Sof(C488)=Sof(C490)=Sof(H490)=Sof(C491)=Sof(C492)=Sof(H492)=
 Sof(C493)=Sof(H493)=Sof(C494)=Sof(C495)=Sof(C496)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C497)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C498)=Sof(H49G)=
 Sof(H49H)=Sof(H49I)=Sof(C499)=Sof(C500)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C501)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C502)=Sof(H50G)=Sof(H50H)=
 Sof(H50I)=FVAR(5)
 Sof(C60C)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61C)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=Sof(C62C)=Sof(H62A)=Sof(H62B)=Sof(H62C)=1-FVAR(6)
 Sof(C460)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C461)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C462)=Sof(H46G)=Sof(H46H)=Sof(H46I)=FVAR(6)
 Sof(N5C)=Sof(C63C)=Sof(C64C)=Sof(H64C)=Sof(C65C)=Sof(H65C)=Sof(C66C)=
 Sof(C67C)=Sof(H67C)=Sof(C68C)=Sof(C69C)=Sof(C70C)=Sof(H70C)=Sof(C71C)=
 Sof(C72C)=Sof(H72C)=Sof(C73C)=Sof(H73C)=Sof(C74C)=Sof(C75C)=Sof(C76C)=
 Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C77C)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 Sof(C78C)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79C)=Sof(C80C)=Sof(H80A)=
 Sof(H80B)=Sof(H80C)=Sof(C81C)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82C)=
 Sof(H82A)=Sof(H82B)=Sof(H82C)=1-FVAR(7)
 Sof(N405)=Sof(C463)=Sof(C464)=Sof(H464)=Sof(C465)=Sof(H465)=Sof(C466)=
 Sof(C467)=Sof(H467)=Sof(C468)=Sof(C469)=Sof(C470)=Sof(H470)=Sof(C471)=
 Sof(C472)=Sof(H472)=Sof(C473)=Sof(H473)=Sof(C474)=Sof(C475)=Sof(C476)=
 Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C477)=Sof(H47D)=Sof(H47E)=Sof(H47F)=
 Sof(C478)=Sof(H47G)=Sof(H47H)=Sof(H47I)=Sof(C479)=Sof(C480)=Sof(H48A)=
 Sof(H48B)=Sof(H48C)=Sof(C481)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C482)=
 Sof(H48G)=Sof(H48H)=Sof(H48I)=FVAR(7)
7.a Me refined with riding coordinates:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60D,H60E,
 H60F), C61(H61D,H61E,H61F), C62(H62D,H62E,H62F), C76(H76D,H76E,H76F), C77(H77D,
 H77E,H77F), C78(H78D,H78E,H78F), C80(H80D,H80E,H80F), C81(H81D,H81E,H81F),
 C82(H82D,H82E,H82F), C81A(H81G,H81H,H81I), C80A(H80G,H80H,H80I), C82A(H82G,
 H82H,H82I), C96(H96G,H96H,H96I), C97(H97G,H97H,H97I), C98(H98G,H98H,H98I),
 C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C104(H10J,
 H10K,H10L), C105(H10M,H10N,H10O), C106(H10P,H10Q,H10R), C108(H10S,H10T,H10U),
 C109(H10V,H10W,H10X), C110(H11A,H11B,H11C), C256(H25A,H25B,H25C), C257(H25D,
 H25E,H25F), C258(H25G,H25H,H25I), C260(H26A,H26B,H26C), C261(H26D,H26E,H26F),
 C262(H26G,H26H,H26I), C276(H27A,H27B,H27C), C277(H27D,H27E,H27F), C278(H27G,
 H27H,H27I), C280(H28A,H28B,H28C), C281(H28D,H28E,H28F), C282(H28G,H28H,H28I),
 C80B(H80J,H80K,H80L), C81B(H81J,H81K,H81L), C82B(H82J,H82K,H82L), C296(H29A,
 H29B,H29C), C297(H29D,H29E,H29F), C298(H29G,H29H,H29I), C300(H30A,H30B,H30C),
 C301(H30D,H30E,H30F), C302(H30G,H30H,H30I), C304(H30J,H30K,H30L), C305(H30M,
 H30N,H30O), C306(H30P,H30Q,H30R), C308(H30S,H30T,H30U), C309(H30V,H30W,H30X),
 C310(H31A,H31B,H31C), C456(H45A,H45B,H45C), C457(H45D,H45E,H45F), C458(H45G,
 H45H,H45I), C460(H46A,H46B,H46C), C461(H46D,H46E,H46F), C462(H46G,H46H,H46I),
 C476(H47A,H47B,H47C), C477(H47D,H47E,H47F), C478(H47G,H47H,H47I), C480(H48A,
 H48B,H48C), C481(H48D,H48E,H48F), C482(H48G,H48H,H48I), C60C(H60A,H60B,H60C),
 C61C(H61A,H61B,H61C), C62C(H62A,H62B,H62C), C76C(H76A,H76B,H76C), C77C(H77A,
 H77B,H77C), C78C(H78A,H78B,H78C), C80C(H80A,H80B,H80C), C81C(H81A,H81B,H81C),
 C82C(H82A,H82B,H82C), C496(H49A,H49B,H49C), C497(H49D,H49E,H49F), C498(H49G,
 H49H,H49I), C500(H50A,H50B,H50C), C501(H50D,H50E,H50F), C502(H50G,H50H,H50I),
 C96C(H96A,H96B,H96C), C97C(H97A,H97B,H97C), C98C(H98A,H98B,H98C), C00C(H00A,
 H00B,H00C), C01C(H01A,H01B,H01C), C02C(H02A,H02B,H02C), C504(H50J,H50K,H50L),
 C505(H50M,H50N,H50O), C506(H50P,H50Q,H50R), C508(H50S,H50T,H50U), C509(H50V,
 H50W,H50X), C510(H51A,H51B,H51C), C656(H65A,H65B,H65D), C657(H65E,H65F,H65G),
 C658(H65H,H65I,H65J), C660(H66A,H66B,H66C), C661(H66D,H66E,H66F), C662(H66G,
 H66H,H66I), C676(H67A,H67B,H67D), C677(H67E,H67F,H67G), C678(H67H,H67I,H67J),
 C680(H68A,H68B,H68C), C681(H68D,H68E,H68F), C682(H68G,H68H,H68I), C696(H69A,
 H69B,H69C), C697(H69D,H69E,H69F), C698(H69G,H69H,H69I), C700(H70A,H70B,H70D),
 C701(H70E,H70F,H70G), C702(H70H,H70I,H70J), C96D(H96D,H96E,H96F), C97D(H97D,
 H97E,H97F), C98D(H98D,H98E,H98F), C00D(H00D,H00E,H00F), C01D(H01D,H01E,H01F),
 C02D(H02D,H02E,H02F), C704(H70K,H70L,H70M), C705(H70N,H70O,H70P), C706(H70Q,
 H70R,H70S), C708(H70T,H70U,H70V), C709(H70W,H70X,H70Y), C710(H71A,H71B,H71C)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C18(H18), C19(H19), C21(H21), C24(H24), C26(H26), C32(H32), C34(H34), C35(H35),
  C38(H38), C39(H39), C41(H41), C44(H44), C45(H45), C47(H47), C50(H50),
 C52(H52), C53(H53), C64(H64), C65(H65), C67(H67), C70(H70), C72(H72), C73(H73),
  C84(H84), C85(H85), C87(H87), C90(H90), C92(H92), C93(H93), C203(H203),
 C204(H204), C205(H205), C208(H208), C210(H210), C211(H211), C214(H214),
 C215(H215), C218(H218), C219(H219), C221(H221), C224(H224), C226(H226),
 C232(H232), C234(H234), C235(H235), C238(H238), C239(H239), C241(H241),
 C244(H244), C245(H245), C247(H247), C250(H250), C252(H252), C253(H253),
 C264(H264), C265(H265), C267(H267), C270(H270), C272(H272), C273(H273),
 C284(H284), C285(H285), C287(H287), C290(H290), C292(H292), C293(H293),
 C403(H403), C404(H404), C405(H405), C408(H408), C410(H410), C411(H411),
 C414(H414), C415(H415), C418(H418), C419(H419), C421(H421), C424(H424),
 C426(H426), C432(H432), C434(H434), C435(H435), C438(H438), C439(H439),
 C441(H441), C444(H444), C445(H445), C447(H447), C450(H450), C452(H452),
 C453(H453), C464(H464), C465(H465), C467(H467), C470(H470), C472(H472),
 C473(H473), C484(H484), C485(H485), C487(H487), C64C(H64C), C65C(H65C),
 C67C(H67C), C70C(H70C), C72C(H72C), C73C(H73C), C84C(H84C), C85C(H85C),
 C87C(H87C), C490(H490), C492(H492), C493(H493), C90C(H90C), C92C(H92C),
 C93C(H93C), C603(H603), C604(H604), C605(H605), C608(H608), C610(H610),
 C611(H611), C614(H614), C615(H615), C618(H618), C619(H619), C621(H621),
 C624(H624), C626(H626), C632(H632), C634(H634), C635(H635), C638(H638),
 C639(H639), C641(H641), C644(H644), C645(H645), C647(H647), C650(H650),
 C652(H652), C653(H653), C664(H664), C665(H665), C667(H667), C670(H670),
 C672(H672), C673(H673), C684(H684), C685(H685), C687(H687), C690(H690),
 C692(H692), C693(H693)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.3102(3) 0.3997(2) 0.2516(2) 0.0805(18) Uani 1 1 d . . . . .
N2 N 0.5060(3) 0.4789(2) 0.25833(18) 0.0709(16) Uani 1 1 d . . . . .
N3 N 0.4227(3) 0.4022(2) 0.13043(18) 0.0730(17) Uani 1 1 d . . . . .
N4 N 0.6135(3) 0.3102(2) 0.17492(19) 0.0863(19) Uani 1 1 d . . . . .
N5 N 0.2914(3) 0.4890(3) 0.03428(18) 0.0884(19) Uani 1 1 d . . . . .
N6 N 0.0917(4) 0.3785(3) 0.2933(3) 0.127(3) Uani 1 1 d . . . . .
N201 N 0.5594(3) 0.7008(2) 0.24587(17) 0.0704(16) Uani 1 1 d . . . . .
N202 N 0.5202(3) 0.7758(2) 0.36180(17) 0.0700(16) Uani 1 1 d . . . . .
N203 N 0.3992(3) 0.6049(2) 0.32208(17) 0.0678(16) Uani 1 1 d . . . . .
N204 N 0.5723(3) 0.5663(2) 0.40589(15) 0.0695(16) Uani 1 1 d . . . . .
N205 N 0.1859(3) 0.5822(2) 0.28786(19) 0.0850(19) Uani 1 1 d . . . . .
N206 N 0.6953(3) 0.6693(2) 0.13479(17) 0.0770(17) Uani 1 1 d . . . . .
N401 N 0.7772(3) 0.8861(2) 0.28307(17) 0.0724(17) Uani 1 1 d . . . . .
N402 N 0.5859(3) 0.9830(2) 0.25921(17) 0.0702(16) Uani 1 1 d . . . . .
N403 N 0.7216(3) 0.8824(2) 0.15231(18) 0.0719(16) Uani 1 1 d . . . . .
N404 N 0.5157(3) 0.8113(2) 0.18697(18) 0.0774(18) Uani 1 1 d . . . . .
N406 N 0.9599(3) 0.8407(2) 0.36006(18) 0.0820(18) Uani 1 1 d D U . . .
N601 N 0.5515(3) 0.2002(2) 0.23649(16) 0.0703(16) Uani 1 1 d . . . . .
N602 N 0.5463(3) 0.2747(2) 0.35356(16) 0.0705(16) Uani 1 1 d . . . . .
N603 N 0.6728(3) 0.0915(2) 0.32798(17) 0.0657(15) Uani 1 1 d . . . . .
N604 N 0.4689(3) 0.0743(2) 0.39163(14) 0.0608(14) Uani 1 1 d . . . . .
N605 N 0.8925(3) 0.0347(3) 0.3211(2) 0.090(2) Uani 1 1 d . . . . .
N606 N 0.4613(3) 0.1737(3) 0.11469(19) 0.0844(19) Uani 1 1 d . . . . .
N405 N 0.8851(5) 0.9435(5) 0.0610(3) 0.090(3) Uani 0.811(8) 1 d D U P A 1
N5C N 0.874(2) 0.9197(19) 0.0592(16) 0.099(12) Uiso 0.189(8) 1 d D U P A 2
C1 C 0.3699(4) 0.4044(3) 0.1930(2) 0.075(2) Uani 1 1 d . . . . .
C2 C 0.3748(4) 0.3868(3) 0.1570(2) 0.071(2) Uani 1 1 d . . . . .
C3 C 0.3329(4) 0.3545(3) 0.1445(2) 0.081(2) Uani 1 1 d . . . . .
H3 H 0.337494 0.344345 0.120109 0.097 Uiso 1 1 calc R U . . .
C4 C 0.2839(4) 0.3367(3) 0.1680(3) 0.088(2) Uani 1 1 d . . . . .
H4 H 0.254612 0.315238 0.159210 0.106 Uiso 1 1 calc R U . . .
C5 C 0.2777(4) 0.3501(3) 0.2034(3) 0.086(2) Uani 1 1 d . . . . .
H5 H 0.245900 0.336119 0.219767 0.103 Uiso 1 1 calc R U . . .
C6 C 0.3195(4) 0.3853(3) 0.2159(2) 0.078(2) Uani 1 1 d . . . . .
C7 C 0.2591(5) 0.3952(3) 0.2769(3) 0.085(2) Uani 1 1 d . . . . .
C8 C 0.1969(5) 0.3853(3) 0.2714(3) 0.098(3) Uani 1 1 d . . . . .
H8 H 0.184772 0.377595 0.247787 0.118 Uiso 1 1 calc R U . . .
C9 C 0.1546(5) 0.3869(4) 0.2999(4) 0.108(3) Uani 1 1 d . . . . .
C10 C 0.1698(6) 0.3967(4) 0.3340(4) 0.114(3) Uani 1 1 d . . . . .
H10 H 0.139611 0.394987 0.353713 0.137 Uiso 1 1 calc R U . . .
C11 C 0.2311(6) 0.4096(3) 0.3407(3) 0.107(3) Uani 1 1 d . . . . .
H11 H 0.241773 0.418093 0.364462 0.128 Uiso 1 1 calc R U . . .
C12 C 0.2757(5) 0.4096(3) 0.3111(3) 0.086(2) Uani 1 1 d . . . . .
C13 C 0.3383(4) 0.4239(3) 0.3065(3) 0.078(2) Uani 1 1 d . . . . .
C14 C 0.3803(5) 0.4456(3) 0.3287(2) 0.089(2) Uani 1 1 d . . . . .
H14 H 0.369593 0.449093 0.353996 0.107 Uiso 1 1 calc R U . . .
C15 C 0.4373(4) 0.4618(3) 0.3139(2) 0.075(2) Uani 1 1 d . . . . .
H15 H 0.465708 0.475039 0.329441 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4530(4) 0.4588(3) 0.2762(2) 0.076(2) Uani 1 1 d . . . . .
C17 C 0.5572(4) 0.5034(3) 0.2728(2) 0.072(2) Uani 1 1 d . . . . .
C18 C 0.5754(4) 0.5017(3) 0.3089(2) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.553463 0.482870 0.328827 0.088 Uiso 1 1 calc R U . . .
C19 C 0.6270(4) 0.5288(3) 0.3149(2) 0.079(2) Uani 1 1 d . . . . .
H19 H 0.640378 0.528233 0.339634 0.095 Uiso 1 1 calc R U . . .
C20 C 0.6608(3) 0.5574(3) 0.2859(2) 0.069(2) Uani 1 1 d . . . . .
C21 C 0.6415(4) 0.5559(3) 0.2498(2) 0.072(2) Uani 1 1 d . . . . .
H21 H 0.663974 0.573584 0.229562 0.086 Uiso 1 1 calc R U . . .
C22 C 0.5906(4) 0.5292(3) 0.2430(2) 0.0659(19) Uani 1 1 d . . . . .
C23 C 0.5599(3) 0.5220(3) 0.2088(2) 0.0620(18) Uani 1 1 d . . . . .
C24 C 0.5680(3) 0.5420(3) 0.1726(2) 0.069(2) Uani 1 1 d . . . . .
H24 H 0.603314 0.561466 0.165323 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5254(4) 0.5345(3) 0.1458(2) 0.071(2) Uani 1 1 d . . . . .
C26 C 0.4783(4) 0.4995(3) 0.1566(2) 0.071(2) Uani 1 1 d . . . . .
H26 H 0.451580 0.491556 0.138087 0.086 Uiso 1 1 calc R U . . .
C27 C 0.4681(3) 0.4756(3) 0.1930(2) 0.068(2) Uani 1 1 d . . . . .
C28 C 0.3573(4) 0.4201(3) 0.2708(3) 0.078(2) Uani 1 1 d . . . . .
C29 C 0.4107(4) 0.4371(3) 0.2524(2) 0.071(2) Uani 1 1 d . . . . .
C30 C 0.5105(4) 0.4907(3) 0.2186(2) 0.071(2) Uani 1 1 d . . . . .
C31 C 0.4841(3) 0.3823(3) 0.1287(2) 0.073(2) Uani 1 1 d . . . . .
C32 C 0.5170(3) 0.3536(3) 0.1564(2) 0.074(2) Uani 1 1 d . . . . .
H32 H 0.499235 0.344729 0.180555 0.088 Uiso 1 1 calc R U . . .
C33 C 0.5765(4) 0.3388(3) 0.1474(2) 0.076(2) Uani 1 1 d . . . . .
C34 C 0.6034(4) 0.3528(3) 0.1119(2) 0.079(2) Uani 1 1 d . . . . .
H34 H 0.644954 0.342871 0.106714 0.095 Uiso 1 1 calc R U . . .
C35 C 0.5696(4) 0.3811(3) 0.0844(2) 0.083(2) Uani 1 1 d . . . . .
H35 H 0.587983 0.390454 0.060496 0.099 Uiso 1 1 calc R U . . .
C36 C 0.5083(4) 0.3955(3) 0.0923(2) 0.072(2) Uani 1 1 d . . . . .
C37 C 0.4602(4) 0.4229(3) 0.0712(2) 0.074(2) Uani 1 1 d . . . . .
C38 C 0.4564(4) 0.4452(3) 0.0346(2) 0.080(2) Uani 1 1 d . . . . .
H38 H 0.491208 0.444912 0.017994 0.096 Uiso 1 1 calc R U . . .
C39 C 0.4008(4) 0.4679(3) 0.0228(2) 0.088(2) Uani 1 1 d . . . . .
H39 H 0.397482 0.482439 -0.002205 0.106 Uiso 1 1 calc R U . . .
C40 C 0.3504(4) 0.4695(3) 0.0471(2) 0.081(2) Uani 1 1 d . . . . .
C41 C 0.3536(4) 0.4488(3) 0.0834(2) 0.080(2) Uani 1 1 d . . . . .
H41 H 0.319142 0.450999 0.100154 0.096 Uiso 1 1 calc R U . . .
C42 C 0.4090(4) 0.4241(3) 0.0953(2) 0.0685(19) Uani 1 1 d . . . . .
C43 C 0.6286(4) 0.3258(3) 0.2089(2) 0.083(2) Uani 1 1 d . . . . .
C44 C 0.6033(4) 0.3669(3) 0.2279(2) 0.086(2) Uani 1 1 d . . . . .
H44 H 0.569052 0.387090 0.218512 0.103 Uiso 1 1 calc R U . . .
C45 C 0.6298(4) 0.3773(3) 0.2607(2) 0.085(2) Uani 1 1 d . . . . .
H45 H 0.612904 0.404895 0.273418 0.102 Uiso 1 1 calc R U . . .
C46 C 0.6808(4) 0.3482(3) 0.2755(2) 0.080(2) Uani 1 1 d . . . . .
C47 C 0.7044(4) 0.3077(3) 0.2567(3) 0.087(2) Uani 1 1 d . . . . .
H47 H 0.737338 0.286344 0.266687 0.104 Uiso 1 1 calc R U . . .
C48 C 0.6804(4) 0.2981(3) 0.2234(3) 0.085(2) Uani 1 1 d . . . . .
C49 C 0.6979(3) 0.2623(3) 0.1966(2) 0.079(2) Uani 1 1 d . . . . .
C50 C 0.7461(4) 0.2253(3) 0.1941(3) 0.099(3) Uani 1 1 d . . . . .
H50 H 0.773305 0.219054 0.213999 0.119 Uiso 1 1 calc R U . . .
C51 C 0.7555(4) 0.1976(3) 0.1635(3) 0.093(3) Uani 1 1 d . . . . .
C52 C 0.7137(4) 0.2076(3) 0.1354(3) 0.097(3) Uani 1 1 d . . . . .
H52 H 0.719231 0.189186 0.114144 0.117 Uiso 1 1 calc R U . . .
C53 C 0.6642(4) 0.2428(3) 0.1364(3) 0.096(3) Uani 1 1 d . . . . .
H53 H 0.636122 0.247901 0.116826 0.115 Uiso 1 1 calc R U . . .
C54 C 0.6576(4) 0.2701(3) 0.1670(2) 0.083(2) Uani 1 1 d . . . . .
C55 C 0.7099(4) 0.3652(3) 0.3093(2) 0.081(2) Uani 1 1 d . . . . .
C56 C 0.6614(4) 0.3738(3) 0.3399(2) 0.099(3) Uani 1 1 d . . . . .
H56A H 0.640892 0.341291 0.347659 0.148 Uiso 1 1 calc R U . . .
H56B H 0.681178 0.385418 0.361203 0.148 Uiso 1 1 calc R U . . .
H56C H 0.631005 0.400084 0.330429 0.148 Uiso 1 1 calc R U . . .
C57 C 0.7407(4) 0.4160(3) 0.2980(2) 0.100(3) Uani 1 1 d . . . . .
H57A H 0.759810 0.427602 0.319526 0.151 Uiso 1 1 calc R U . . .
H57B H 0.772307 0.411312 0.278464 0.151 Uiso 1 1 calc R U . . .
H57C H 0.709973 0.442056 0.288520 0.151 Uiso 1 1 calc R U . . .
C58 C 0.7589(4) 0.3262(3) 0.3249(2) 0.105(3) Uani 1 1 d . . . . .
H58A H 0.740079 0.292898 0.332509 0.158 Uiso 1 1 calc R U . . .
H58B H 0.791204 0.321787 0.305784 0.158 Uiso 1 1 calc R U . . .
H58C H 0.776864 0.338817 0.346484 0.158 Uiso 1 1 calc R U . . .
C59 C 0.8138(5) 0.1628(4) 0.1602(3) 0.118(3) Uani 1 1 d . . . . .
C60 C 0.8252(4) 0.1278(4) 0.1954(3) 0.136(4) Uani 1 1 d . . . . .
H60D H 0.827693 0.148792 0.216182 0.204 Uiso 1 1 calc R U . . .
H60E H 0.791334 0.104001 0.200419 0.204 Uiso 1 1 calc R U . . .
H60F H 0.863884 0.108074 0.192500 0.204 Uiso 1 1 calc R U . . .
C61 C 0.8702(5) 0.1989(4) 0.1522(3) 0.131(4) Uani 1 1 d . . . . .
H61D H 0.873734 0.219906 0.172822 0.197 Uiso 1 1 calc R U . . .
H61E H 0.907879 0.177712 0.149526 0.197 Uiso 1 1 calc R U . . .
H61F H 0.864055 0.221637 0.129148 0.197 Uiso 1 1 calc R U . . .
C62 C 0.8098(6) 0.1314(6) 0.1282(4) 0.251(10) Uani 1 1 d . . . . .
H62D H 0.802410 0.154486 0.105487 0.376 Uiso 1 1 calc R U . . .
H62E H 0.848474 0.111664 0.125090 0.376 Uiso 1 1 calc R U . . .
H62F H 0.775925 0.107591 0.133009 0.376 Uiso 1 1 calc R U . . .
C63 C 0.2761(4) 0.5406(4) 0.0231(3) 0.099(3) Uani 1 1 d . . . . .
C64 C 0.3115(5) 0.5837(4) 0.0177(3) 0.120(3) Uani 1 1 d . . . . .
H64 H 0.354199 0.580913 0.022156 0.144 Uiso 1 1 calc R U . . .
C65 C 0.2840(5) 0.6314(4) 0.0056(3) 0.143(4) Uani 1 1 d . . . . .
H65 H 0.307856 0.661475 0.002391 0.172 Uiso 1 1 calc R U . . .
C66 C 0.2199(6) 0.6353(5) -0.0021(3) 0.129(4) Uani 1 1 d . . . . .
C67 C 0.1840(5) 0.5926(4) 0.0052(3) 0.113(3) Uani 1 1 d . . . . .
H67 H 0.140810 0.595689 0.002487 0.135 Uiso 1 1 calc R U . . .
C68 C 0.2120(5) 0.5442(4) 0.0169(2) 0.102(3) Uani 1 1 d . . . . .
C69 C 0.1878(4) 0.4934(4) 0.0264(2) 0.087(2) Uani 1 1 d . . . . .
C70 C 0.1297(4) 0.4736(4) 0.0255(2) 0.095(3) Uani 1 1 d . . . . .
H70 H 0.096141 0.495829 0.017516 0.114 Uiso 1 1 calc R U . . .
C71 C 0.1200(4) 0.4217(4) 0.0363(2) 0.098(3) Uani 1 1 d . . . . .
C72 C 0.1726(4) 0.3911(3) 0.0475(2) 0.092(3) Uani 1 1 d . . . . .
H72 H 0.166844 0.355564 0.055537 0.111 Uiso 1 1 calc R U . . .
C73 C 0.2301(4) 0.4086(4) 0.0477(2) 0.093(3) Uani 1 1 d . . . . .
H73 H 0.263853 0.386031 0.054670 0.111 Uiso 1 1 calc R U . . .
C74 C 0.2380(4) 0.4611(4) 0.0371(2) 0.086(2) Uani 1 1 d . . . . .
C75 C 0.1924(7) 0.6896(4) -0.0167(5) 0.159(5) Uani 1 1 d . . . . .
C76 C 0.2321(7) 0.7121(5) -0.0535(5) 0.194(6) Uani 1 1 d . . . . .
H76D H 0.274920 0.715504 -0.047148 0.291 Uiso 1 1 calc R U . . .
H76E H 0.230388 0.688244 -0.072626 0.291 Uiso 1 1 calc R U . . .
H76F H 0.214884 0.746000 -0.063057 0.291 Uiso 1 1 calc R U . . .
C77 C 0.1292(6) 0.6862(4) -0.0297(4) 0.202(7) Uani 1 1 d . . . . .
H77D H 0.129264 0.661565 -0.048304 0.302 Uiso 1 1 calc R U . . .
H77E H 0.101828 0.674455 -0.008571 0.302 Uiso 1 1 calc R U . . .
H77F H 0.114863 0.720301 -0.040716 0.302 Uiso 1 1 calc R U . . .
C78 C 0.1998(7) 0.7256(5) 0.0118(5) 0.232(8) Uani 1 1 d . . . . .
H78D H 0.243015 0.725070 0.018459 0.347 Uiso 1 1 calc R U . . .
H78E H 0.187235 0.760719 0.001771 0.347 Uiso 1 1 calc R U . . .
H78F H 0.174199 0.714872 0.033916 0.347 Uiso 1 1 calc R U . . .
C79 C 0.0543(18) 0.4022(10) 0.0343(7) 0.125(9) Uani 0.534(16) 1 d D U P B 1
C80 C 0.0100(10) 0.4329(11) 0.0592(10) 0.180(11) Uani 0.534(16) 1 d D U P B 1
H80D H -0.031806 0.420703 0.058060 0.270 Uiso 0.534(16) 1 calc R U P B 1
H80E H 0.023159 0.427580 0.084919 0.270 Uiso 0.534(16) 1 calc R U P B 1
H80F H 0.010791 0.469776 0.050318 0.270 Uiso 0.534(16) 1 calc R U P B 1
C81 C 0.0517(11) 0.3429(8) 0.0488(10) 0.155(10) Uani 0.534(16) 1 d D U P B 1
H81D H 0.009648 0.331337 0.047299 0.232 Uiso 0.534(16) 1 calc R U P B 1
H81E H 0.079597 0.323104 0.033343 0.232 Uiso 0.534(16) 1 calc R U P B 1
H81F H 0.064171 0.337577 0.074612 0.232 Uiso 0.534(16) 1 calc R U P B 1
C82 C 0.0356(12) 0.4092(10) -0.0074(8) 0.159(9) Uani 0.534(16) 1 d D U P B 1
H82D H -0.006142 0.397023 -0.009168 0.238 Uiso 0.534(16) 1 calc R U P B 1
H82E H 0.036829 0.445852 -0.016969 0.238 Uiso 0.534(16) 1 calc R U P B 1
H82F H 0.064335 0.389141 -0.022176 0.238 Uiso 0.534(16) 1 calc R U P B 1
C81A C 0.0599(12) 0.3505(12) 0.0124(11) 0.153(11) Uani 0.466(16) 1 d D U P B 2
H81G H 0.090644 0.324047 0.021083 0.229 Uiso 0.466(16) 1 calc R U P B 2
H81H H 0.019739 0.334787 0.012083 0.229 Uiso 0.466(16) 1 calc R U P B 2
H81I H 0.071732 0.365594 -0.012689 0.229 Uiso 0.466(16) 1 calc R U P B 2
C80A C 0.0363(11) 0.3774(11) 0.0808(8) 0.154(11) Uani 0.466(16) 1 d D U P B 2
H80G H 0.067586 0.353412 0.092122 0.231 Uiso 0.466(16) 1 calc R U P B 2
H80H H 0.032134 0.407941 0.094530 0.231 Uiso 0.466(16) 1 calc R U P B 2
H80I H -0.003187 0.360331 0.081841 0.231 Uiso 0.466(16) 1 calc R U P B 2
C82A C 0.0057(13) 0.4324(12) 0.0220(11) 0.160(12) Uani 0.466(16) 1 d D U P B 2
H82G H 0.017653 0.443214 -0.003972 0.240 Uiso 0.466(16) 1 calc R U P B 2
H82H H -0.033656 0.415193 0.023107 0.240 Uiso 0.466(16) 1 calc R U P B 2
H82I H 0.001665 0.462802 0.035796 0.240 Uiso 0.466(16) 1 calc R U P B 2
C83 C 0.0658(5) 0.3318(5) 0.2906(3) 0.132(4) Uani 1 1 d . . . . .
C84 C 0.0880(5) 0.2838(5) 0.2996(4) 0.157(5) Uani 1 1 d . . . . .
H84 H 0.128293 0.277147 0.308414 0.188 Uiso 1 1 calc R U . . .
C85 C 0.0482(6) 0.2439(5) 0.2952(4) 0.182(6) Uani 1 1 d . . . . .
H85 H 0.063899 0.209351 0.299764 0.219 Uiso 1 1 calc R U . . .
C86 C -0.0135(5) 0.2511(5) 0.2845(4) 0.149(4) Uani 1 1 d D . . . .
C87 C -0.0307(6) 0.2990(5) 0.2728(5) 0.207(7) Uani 1 1 d . . . . .
H87 H -0.071286 0.305583 0.264572 0.248 Uiso 1 1 calc R U . . .
C88 C 0.0078(6) 0.3398(5) 0.2721(5) 0.184(6) Uani 1 1 d . . . . .
C89 C -0.0001(5) 0.3921(4) 0.2606(4) 0.141(4) Uani 1 1 d . . . . .
C90 C -0.0448(5) 0.4231(5) 0.2396(4) 0.180(6) Uani 1 1 d . . . . .
H90 H -0.078931 0.407373 0.230405 0.216 Uiso 1 1 calc R U . . .
C91 C -0.0381(6) 0.4760(5) 0.2328(4) 0.159(5) Uani 1 1 d D . . . .
C92 C 0.0108(6) 0.4955(5) 0.2456(4) 0.180(6) Uani 1 1 d . . . . .
H92 H 0.013612 0.531989 0.241285 0.216 Uiso 1 1 calc R U . . .
C93 C 0.0606(5) 0.4686(4) 0.2653(4) 0.160(5) Uani 1 1 d . . . . .
H93 H 0.095476 0.485038 0.272934 0.193 Uiso 1 1 calc R U . . .
C94 C 0.0514(5) 0.4155(4) 0.2718(3) 0.132(3) Uani 1 1 d . . . . .
C95 C -0.0519(5) 0.2053(5) 0.2794(4) 0.159(4) Uani 1 1 d D . . . .
C96 C -0.0557(7) 0.1729(6) 0.3181(4) 0.220(6) Uani 1 1 d D . . . .
H96G H -0.080259 0.142411 0.316561 0.329 Uiso 1 1 calc R U . . .
H96H H -0.014239 0.161795 0.325698 0.329 Uiso 1 1 calc R U . . .
H96I H -0.075117 0.194007 0.336437 0.329 Uiso 1 1 calc R U . . .
C97 C -0.0230(7) 0.1716(5) 0.2494(4) 0.196(6) Uani 1 1 d D . . . .
H97G H -0.049445 0.142508 0.247088 0.293 Uiso 1 1 calc R U . . .
H97H H -0.019332 0.192787 0.225410 0.293 Uiso 1 1 calc R U . . .
H97I H 0.017802 0.158359 0.256886 0.293 Uiso 1 1 calc R U . . .
C98 C -0.1177(5) 0.2231(6) 0.2687(4) 0.218(7) Uani 1 1 d D . . . .
H98G H -0.141724 0.192863 0.265537 0.327 Uiso 1 1 calc R U . . .
H98H H -0.137154 0.241800 0.288385 0.327 Uiso 1 1 calc R U . . .
H98I H -0.116064 0.245916 0.245364 0.327 Uiso 1 1 calc R U . . .
C99 C -0.0848(5) 0.5074(5) 0.2084(4) 0.157(4) Uani 1 1 d D . . . .
C100 C -0.1506(5) 0.4918(6) 0.2261(4) 0.211(6) Uani 1 1 d D . . . .
H10A H -0.154903 0.454384 0.226461 0.316 Uiso 1 1 calc R U . . .
H10B H -0.154512 0.501339 0.251552 0.316 Uiso 1 1 calc R U . . .
H10C H -0.182754 0.509977 0.211178 0.316 Uiso 1 1 calc R U . . .
C101 C -0.0752(7) 0.5632(4) 0.2070(5) 0.223(7) Uani 1 1 d D . . . .
H10D H -0.105762 0.582184 0.191291 0.334 Uiso 1 1 calc R U . . .
H10E H -0.079524 0.573789 0.232198 0.334 Uiso 1 1 calc R U . . .
H10F H -0.033836 0.570802 0.196715 0.334 Uiso 1 1 calc R U . . .
C102 C -0.0813(6) 0.4920(5) 0.1669(3) 0.171(5) Uani 1 1 d D . . . .
H10G H -0.087653 0.454826 0.167275 0.256 Uiso 1 1 calc R U . . .
H10H H -0.113315 0.511372 0.152523 0.256 Uiso 1 1 calc R U . . .
H10I H -0.040869 0.500184 0.155446 0.256 Uiso 1 1 calc R U . . .
C103 C 0.7155(4) 0.5887(3) 0.2943(2) 0.085(2) Uani 1 1 d . . . . .
C104 C 0.6889(4) 0.6370(3) 0.3142(3) 0.117(3) Uani 1 1 d . . . . .
H10J H 0.665220 0.624696 0.336794 0.175 Uiso 1 1 calc R U . . .
H10K H 0.723010 0.657393 0.320732 0.175 Uiso 1 1 calc R U . . .
H10L H 0.662185 0.658548 0.297299 0.175 Uiso 1 1 calc R U . . .
C105 C 0.7568(4) 0.5582(4) 0.3237(3) 0.136(4) Uani 1 1 d . . . . .
H10M H 0.731317 0.545191 0.345338 0.205 Uiso 1 1 calc R U . . .
H10N H 0.777738 0.529142 0.312846 0.205 Uiso 1 1 calc R U . . .
H10O H 0.787436 0.581199 0.331389 0.205 Uiso 1 1 calc R U . . .
C106 C 0.7504(4) 0.6097(4) 0.2607(3) 0.122(3) Uani 1 1 d . . . . .
H10P H 0.784736 0.629359 0.267900 0.184 Uiso 1 1 calc R U . . .
H10Q H 0.766369 0.581255 0.247092 0.184 Uiso 1 1 calc R U . . .
H10R H 0.723363 0.632568 0.244836 0.184 Uiso 1 1 calc R U . . .
C107 C 0.5315(4) 0.5608(3) 0.1065(2) 0.078(2) Uani 1 1 d . . . . .
C108 C 0.5494(3) 0.6174(3) 0.1072(2) 0.080(2) Uani 1 1 d . . . . .
H10S H 0.553250 0.634228 0.081700 0.120 Uiso 1 1 calc R U . . .
H10T H 0.517552 0.635754 0.121076 0.120 Uiso 1 1 calc R U . . .
H10U H 0.588721 0.618348 0.119258 0.120 Uiso 1 1 calc R U . . .
C109 C 0.4710(4) 0.5618(3) 0.08489(19) 0.086(2) Uani 1 1 d . . . . .
H10V H 0.477801 0.579208 0.059784 0.128 Uiso 1 1 calc R U . . .
H10W H 0.458671 0.526276 0.083326 0.128 Uiso 1 1 calc R U . . .
H10X H 0.438496 0.580443 0.097987 0.128 Uiso 1 1 calc R U . . .
C110 C 0.5824(4) 0.5324(3) 0.0848(2) 0.092(2) Uani 1 1 d . . . . .
H11A H 0.586529 0.549291 0.059392 0.138 Uiso 1 1 calc R U . . .
H11B H 0.621439 0.533583 0.097174 0.138 Uiso 1 1 calc R U . . .
H11C H 0.571484 0.496336 0.084237 0.138 Uiso 1 1 calc R U . . .
C201 C 0.4715(3) 0.6631(3) 0.2830(2) 0.068(2) Uani 1 1 d . . . . .
C202 C 0.4303(3) 0.6211(3) 0.2875(2) 0.066(2) Uani 1 1 d . . . . .
C203 C 0.4220(3) 0.5928(3) 0.2574(2) 0.071(2) Uani 1 1 d . . . . .
H203 H 0.395628 0.564289 0.260543 0.085 Uiso 1 1 calc R U . . .
C204 C 0.4506(4) 0.6051(3) 0.2241(2) 0.071(2) Uani 1 1 d . . . . .
H204 H 0.440123 0.587876 0.203531 0.085 Uiso 1 1 calc R U . . .
C205 C 0.4945(3) 0.6419(3) 0.21936(19) 0.0656(19) Uani 1 1 d . . . . .
H205 H 0.515298 0.649281 0.195937 0.079 Uiso 1 1 calc R U . . .
C206 C 0.5084(4) 0.6688(3) 0.2498(2) 0.0639(19) Uani 1 1 d . . . . .
C207 C 0.6092(4) 0.7042(3) 0.2205(2) 0.070(2) Uani 1 1 d . . . . .
C208 C 0.6240(4) 0.6805(3) 0.1873(2) 0.071(2) Uani 1 1 d . . . . .
H208 H 0.596310 0.658070 0.178106 0.085 Uiso 1 1 calc R U . . .
C209 C 0.6796(4) 0.6911(3) 0.1690(2) 0.075(2) Uani 1 1 d . . . . .
C210 C 0.7218(4) 0.7239(3) 0.1810(2) 0.078(2) Uani 1 1 d . . . . .
H210 H 0.759687 0.730140 0.167619 0.094 Uiso 1 1 calc R U . . .
C211 C 0.7074(4) 0.7471(3) 0.2129(2) 0.072(2) Uani 1 1 d . . . . .
H211 H 0.736130 0.768818 0.221869 0.086 Uiso 1 1 calc R U . . .
C212 C 0.6526(4) 0.7393(3) 0.2316(2) 0.072(2) Uani 1 1 d . . . . .
C213 C 0.6258(4) 0.7568(3) 0.26548(19) 0.0661(19) Uani 1 1 d . . . . .
C214 C 0.6416(4) 0.7933(3) 0.2888(2) 0.074(2) Uani 1 1 d . . . . .
H214 H 0.677374 0.812706 0.282623 0.089 Uiso 1 1 calc R U . . .
C215 C 0.6081(4) 0.8020(3) 0.3195(2) 0.069(2) Uani 1 1 d . . . . .
H215 H 0.620071 0.826878 0.335004 0.083 Uiso 1 1 calc R U . . .
C216 C 0.5548(4) 0.7736(3) 0.3283(2) 0.068(2) Uani 1 1 d . . . . .
C217 C 0.5299(4) 0.8018(3) 0.3946(2) 0.0667(19) Uani 1 1 d . . . . .
C218 C 0.5815(4) 0.8295(3) 0.4028(2) 0.083(2) Uani 1 1 d . . . . .
H218 H 0.614869 0.836044 0.385445 0.099 Uiso 1 1 calc R U . . .
C219 C 0.5800(4) 0.8462(3) 0.4374(2) 0.075(2) Uani 1 1 d . . . . .
H219 H 0.614541 0.864152 0.443735 0.090 Uiso 1 1 calc R U . . .
C220 C 0.5328(4) 0.8391(3) 0.4638(2) 0.073(2) Uani 1 1 d . . . . .
C221 C 0.4827(4) 0.8139(3) 0.45433(19) 0.073(2) Uani 1 1 d . . . . .
H221 H 0.448636 0.808903 0.471419 0.087 Uiso 1 1 calc R U . . .
C222 C 0.4815(4) 0.7955(3) 0.4194(2) 0.0680(19) Uani 1 1 d . . . . .
C223 C 0.4365(4) 0.7650(3) 0.4026(2) 0.0664(19) Uani 1 1 d . . . . .
C224 C 0.3771(4) 0.7509(3) 0.4120(2) 0.073(2) Uani 1 1 d . . . . .
H224 H 0.358124 0.760026 0.434549 0.088 Uiso 1 1 calc R U . . .
C225 C 0.3438(4) 0.7230(3) 0.3882(2) 0.074(2) Uani 1 1 d . . . . .
C226 C 0.3740(4) 0.7078(3) 0.3565(2) 0.072(2) Uani 1 1 d . . . . .
H226 H 0.352042 0.688112 0.341109 0.086 Uiso 1 1 calc R U . . .
C227 C 0.4354(4) 0.7197(3) 0.34549(19) 0.0659(19) Uani 1 1 d . . . . .
C228 C 0.5709(4) 0.7328(3) 0.2738(2) 0.066(2) Uani 1 1 d . . . . .
C229 C 0.5334(4) 0.7366(3) 0.30545(19) 0.066(2) Uani 1 1 d . . . . .
C230 C 0.4636(4) 0.7536(3) 0.3683(2) 0.067(2) Uani 1 1 d . . . . .
C231 C 0.4298(4) 0.5877(3) 0.3549(2) 0.068(2) Uani 1 1 d . . . . .
C232 C 0.4908(3) 0.5895(2) 0.36240(19) 0.0624(18) Uani 1 1 d . . . . .
H232 H 0.519573 0.605312 0.344712 0.075 Uiso 1 1 calc R U . . .
C233 C 0.5085(3) 0.5672(3) 0.3970(2) 0.068(2) Uani 1 1 d . . . . .
C234 C 0.4661(4) 0.5444(3) 0.4236(2) 0.0673(19) Uani 1 1 d . . . . .
H234 H 0.479664 0.530161 0.447170 0.081 Uiso 1 1 calc R U . . .
C235 C 0.4047(3) 0.5427(3) 0.4156(2) 0.075(2) Uani 1 1 d . . . . .
H235 H 0.375882 0.527124 0.433326 0.090 Uiso 1 1 calc R U . . .
C236 C 0.3864(3) 0.5647(3) 0.3804(2) 0.0659(19) Uani 1 1 d . . . . .
C237 C 0.3290(4) 0.5652(3) 0.3625(2) 0.070(2) Uani 1 1 d . . . . .
C238 C 0.2699(4) 0.5479(3) 0.3727(2) 0.076(2) Uani 1 1 d . . . . .
H238 H 0.262637 0.531511 0.397106 0.092 Uiso 1 1 calc R U . . .
C239 C 0.2238(4) 0.5533(3) 0.3497(2) 0.078(2) Uani 1 1 d . . . . .
H239 H 0.184223 0.541360 0.357549 0.094 Uiso 1 1 calc R U . . .
C240 C 0.2343(4) 0.5767(3) 0.3141(3) 0.079(2) Uani 1 1 d . . . . .
C241 C 0.2917(4) 0.5962(3) 0.3019(2) 0.073(2) Uani 1 1 d . . . . .
H241 H 0.297911 0.613608 0.277682 0.088 Uiso 1 1 calc R U . . .
C242 C 0.3387(3) 0.5891(3) 0.3264(2) 0.0620(18) Uani 1 1 d . . . . .
C243 C 0.6100(4) 0.6087(3) 0.40482(19) 0.072(2) Uani 1 1 d . . . . .
C244 C 0.5977(4) 0.6613(3) 0.39443(19) 0.076(2) Uani 1 1 d . . . . .
H244 H 0.558098 0.673653 0.386942 0.091 Uiso 1 1 calc R U . . .
C245 C 0.6457(4) 0.6948(3) 0.3955(2) 0.087(2) Uani 1 1 d . . . . .
H245 H 0.637619 0.730569 0.388620 0.105 Uiso 1 1 calc R U . . .
C246 C 0.7052(4) 0.6792(3) 0.4061(2) 0.083(2) Uani 1 1 d . . . . .
C247 C 0.7160(4) 0.6268(3) 0.4167(2) 0.086(2) Uani 1 1 d . . . . .
H247 H 0.755677 0.614842 0.424313 0.104 Uiso 1 1 calc R U . . .
C248 C 0.6693(4) 0.5914(3) 0.4162(2) 0.079(2) Uani 1 1 d . . . . .
C249 C 0.6660(4) 0.5358(3) 0.42481(19) 0.069(2) Uani 1 1 d . . . . .
C250 C 0.7101(4) 0.4984(3) 0.4362(2) 0.089(2) Uani 1 1 d . . . . .
H250 H 0.750687 0.508220 0.440172 0.107 Uiso 1 1 calc R U . . .
C251 C 0.6949(4) 0.4456(3) 0.4420(2) 0.084(2) Uani 1 1 d . . . . .
C252 C 0.6354(4) 0.4344(3) 0.4347(2) 0.080(2) Uani 1 1 d . . . . .
H252 H 0.624324 0.399192 0.438520 0.096 Uiso 1 1 calc R U . . .
C253 C 0.5909(3) 0.4705(3) 0.42210(18) 0.0670(19) Uani 1 1 d . . . . .
H253 H 0.551163 0.460571 0.416357 0.080 Uiso 1 1 calc R U . . .
C254 C 0.6071(3) 0.5224(3) 0.41825(19) 0.0665(19) Uani 1 1 d . . . . .
C255 C 0.7555(4) 0.7178(3) 0.4071(3) 0.101(3) Uani 1 1 d . . . . .
C256 C 0.7613(4) 0.7504(4) 0.3690(3) 0.125(3) Uani 1 1 d . . . . .
H25A H 0.771921 0.727636 0.349731 0.187 Uiso 1 1 calc R U . . .
H25B H 0.722051 0.768688 0.363584 0.187 Uiso 1 1 calc R U . . .
H25C H 0.793517 0.775540 0.369641 0.187 Uiso 1 1 calc R U . . .
C257 C 0.8176(4) 0.6915(4) 0.4148(4) 0.165(5) Uani 1 1 d . . . . .
H25D H 0.828360 0.668541 0.395656 0.247 Uiso 1 1 calc R U . . .
H25E H 0.848847 0.717723 0.414527 0.247 Uiso 1 1 calc R U . . .
H25F H 0.815756 0.671298 0.439238 0.247 Uiso 1 1 calc R U . . .
C258 C 0.7392(5) 0.7531(4) 0.4366(3) 0.136(4) Uani 1 1 d . . . . .
H25G H 0.699053 0.770181 0.431696 0.204 Uiso 1 1 calc R U . . .
H25H H 0.737364 0.732859 0.461022 0.204 Uiso 1 1 calc R U . . .
H25I H 0.770455 0.779283 0.436311 0.204 Uiso 1 1 calc R U . . .
C259 C 0.7437(5) 0.4056(3) 0.4555(3) 0.110(3) Uani 1 1 d . . . . .
C260 C 0.7976(5) 0.4045(4) 0.4272(3) 0.138(4) Uani 1 1 d . . . . .
H26A H 0.828493 0.378549 0.436473 0.207 Uiso 1 1 calc R U . . .
H26B H 0.782852 0.395765 0.403556 0.207 Uiso 1 1 calc R U . . .
H26C H 0.815929 0.438598 0.423528 0.207 Uiso 1 1 calc R U . . .
C261 C 0.7677(5) 0.4211(3) 0.4928(3) 0.130(4) Uani 1 1 d . . . . .
H26D H 0.799296 0.395787 0.502111 0.195 Uiso 1 1 calc R U . . .
H26E H 0.785264 0.455423 0.488490 0.195 Uiso 1 1 calc R U . . .
H26F H 0.733477 0.421753 0.511214 0.195 Uiso 1 1 calc R U . . .
C262 C 0.7173(4) 0.3518(3) 0.4637(3) 0.114(3) Uani 1 1 d . . . . .
H26G H 0.749878 0.327037 0.472378 0.171 Uiso 1 1 calc R U . . .
H26H H 0.684474 0.352526 0.483018 0.171 Uiso 1 1 calc R U . . .
H26I H 0.700545 0.341389 0.441061 0.171 Uiso 1 1 calc R U . . .
C263 C 0.1893(3) 0.5645(3) 0.2525(2) 0.081(2) Uani 1 1 d . . . . .
C264 C 0.2329(4) 0.5305(3) 0.2380(2) 0.086(2) Uani 1 1 d . . . . .
H264 H 0.267174 0.517380 0.251910 0.104 Uiso 1 1 calc R U . . .
C265 C 0.2247(4) 0.5167(3) 0.2029(3) 0.103(3) Uani 1 1 d . . . . .
H265 H 0.255246 0.495463 0.192031 0.124 Uiso 1 1 calc R U . . .
C266 C 0.1723(4) 0.5332(4) 0.1828(3) 0.107(3) Uani 1 1 d . . . . .
C267 C 0.1291(4) 0.5668(4) 0.1977(3) 0.113(3) Uani 1 1 d . . . . .
H267 H 0.094363 0.578981 0.183923 0.135 Uiso 1 1 calc R U . . .
C268 C 0.1368(4) 0.5827(3) 0.2328(3) 0.098(3) Uani 1 1 d . . . . .
C269 C 0.1007(4) 0.6137(3) 0.2580(3) 0.098(3) Uani 1 1 d . . . . .
C270 C 0.0432(4) 0.6405(4) 0.2547(3) 0.121(3) Uani 1 1 d . . . . .
H270 H 0.021277 0.640845 0.232496 0.145 Uiso 1 1 calc R U . . .
C271 C 0.0187(4) 0.6662(4) 0.2835(3) 0.118(3) Uani 1 1 d . . . . .
C272 C 0.0515(4) 0.6654(4) 0.3158(3) 0.118(3) Uani 1 1 d . . . . .
H272 H 0.035136 0.683602 0.335555 0.141 Uiso 1 1 calc R U . . .
C273 C 0.1084(4) 0.6381(3) 0.3199(3) 0.101(3) Uani 1 1 d . . . . .
H273 H 0.130507 0.637605 0.341999 0.122 Uiso 1 1 calc R U . . .
C274 C 0.1309(4) 0.6124(3) 0.2908(3) 0.090(3) Uani 1 1 d . . . . .
C275 C 0.1647(5) 0.5155(5) 0.1449(3) 0.135(4) Uani 1 1 d . . . . .
C276 C 0.2203(6) 0.5368(5) 0.1180(3) 0.160(5) Uani 1 1 d . . . . .
H27A H 0.220083 0.574612 0.116707 0.239 Uiso 1 1 calc R U . . .
H27B H 0.259290 0.522455 0.127779 0.239 Uiso 1 1 calc R U . . .
H27C H 0.215464 0.526418 0.093126 0.239 Uiso 1 1 calc R U . . .
C277 C 0.1687(7) 0.4579(5) 0.1452(3) 0.181(6) Uani 1 1 d . . . . .
H27D H 0.163418 0.448684 0.120024 0.272 Uiso 1 1 calc R U . . .
H27E H 0.208913 0.444862 0.153866 0.272 Uiso 1 1 calc R U . . .
H27F H 0.136252 0.442467 0.161918 0.272 Uiso 1 1 calc R U . . .
C278 C 0.1054(5) 0.5369(6) 0.1252(3) 0.192(7) Uani 1 1 d . . . . .
H27G H 0.102649 0.574635 0.124971 0.288 Uiso 1 1 calc R U . . .
H27H H 0.106900 0.527843 0.099626 0.288 Uiso 1 1 calc R U . . .
H27I H 0.069284 0.521835 0.138636 0.288 Uiso 1 1 calc R U . . .
C279 C -0.0341(7) 0.7069(7) 0.2758(4) 0.125(7) Uani 0.643(12) 1 d D . P C 1
C280 C -0.0127(7) 0.7575(7) 0.2545(5) 0.147(8) Uani 0.643(12) 1 d D . P C 1
H28A H 0.017021 0.773228 0.269071 0.220 Uiso 0.643(12) 1 calc R U P C 1
H28B H 0.006687 0.750386 0.230592 0.220 Uiso 0.643(12) 1 calc R U P C 1
H28C H -0.048160 0.781373 0.250087 0.220 Uiso 0.643(12) 1 calc R U P C 1
C281 C -0.0665(7) 0.7170(8) 0.3128(4) 0.113(6) Uani 0.643(12) 1 d D . P C 1
H28D H -0.036507 0.728139 0.329495 0.170 Uiso 0.643(12) 1 calc R U P C 1
H28E H -0.098577 0.744088 0.308388 0.170 Uiso 0.643(12) 1 calc R U P C 1
H28F H -0.085172 0.685164 0.324254 0.170 Uiso 0.643(12) 1 calc R U P C 1
C282 C -0.0786(9) 0.6896(8) 0.2490(6) 0.114(8) Uani 0.643(12) 1 d D U P C 1
H28G H -0.096113 0.656783 0.259484 0.171 Uiso 0.643(12) 1 calc R U P C 1
H28H H -0.111688 0.715822 0.244836 0.171 Uiso 0.643(12) 1 calc R U P C 1
H28I H -0.056841 0.684835 0.225341 0.171 Uiso 0.643(12) 1 calc R U P C 1
C79B C -0.0550(10) 0.6815(8) 0.2855(6) 0.063(8) Uiso 0.357(12) 1 d D . P C 2
C80B C -0.0950(10) 0.6473(9) 0.3125(6) 0.098(9) Uiso 0.357(12) 1 d D . P C 2
H80J H -0.080037 0.647093 0.337683 0.147 Uiso 0.357(12) 1 calc R U P C 2
H80K H -0.137568 0.660822 0.311918 0.147 Uiso 0.357(12) 1 calc R U P C 2
H80L H -0.093195 0.612031 0.305379 0.147 Uiso 0.357(12) 1 calc R U P C 2
C81B C -0.0537(17) 0.7355(9) 0.2980(9) 0.101(13) Uiso 0.357(12) 1 d D . P C 2
H81J H -0.027847 0.757325 0.280412 0.151 Uiso 0.357(12) 1 calc R U P C 2
H81K H -0.095569 0.750593 0.298695 0.151 Uiso 0.357(12) 1 calc R U P C 2
H81L H -0.036889 0.733409 0.322775 0.151 Uiso 0.357(12) 1 calc R U P C 2
C82B C -0.087(3) 0.675(3) 0.2496(13) 0.19(2) Uiso 0.357(12) 1 d D U P C 2
H82J H -0.065855 0.695799 0.228833 0.287 Uiso 0.357(12) 1 calc R U P C 2
H82K H -0.085399 0.638939 0.245181 0.287 Uiso 0.357(12) 1 calc R U P C 2
H82L H -0.129771 0.687730 0.251721 0.287 Uiso 0.357(12) 1 calc R U P C 2
C283 C 0.7181(4) 0.6190(3) 0.1310(2) 0.080(2) Uani 1 1 d . . . . .
C284 C 0.7325(4) 0.5804(4) 0.1585(3) 0.105(3) Uani 1 1 d . . . . .
H284 H 0.731279 0.586577 0.183869 0.126 Uiso 1 1 calc R U . . .
C285 C 0.7492(4) 0.5308(4) 0.1476(3) 0.119(3) Uani 1 1 d . . . . .
H285 H 0.755880 0.502667 0.166063 0.143 Uiso 1 1 calc R U . . .
C286 C 0.7559(4) 0.5227(3) 0.1098(3) 0.100(3) Uani 1 1 d . . . . .
C287 C 0.7465(4) 0.5630(3) 0.0835(2) 0.091(2) Uani 1 1 d . . . . .
H287 H 0.753357 0.558206 0.058037 0.109 Uiso 1 1 calc R U . . .
C288 C 0.7264(4) 0.6126(3) 0.0936(2) 0.083(2) Uani 1 1 d . . . . .
C289 C 0.7071(4) 0.6617(3) 0.0727(2) 0.081(2) Uani 1 1 d . . . . .
C290 C 0.7060(4) 0.6785(3) 0.0359(2) 0.096(3) Uani 1 1 d . . . . .
H290 H 0.718707 0.655957 0.017906 0.116 Uiso 1 1 calc R U . . .
C291 C 0.6857(5) 0.7297(4) 0.0248(2) 0.122(4) Uani 1 1 d . . . . .
C292 C 0.6657(5) 0.7601(4) 0.0527(3) 0.132(4) Uani 1 1 d . . . . .
H292 H 0.648974 0.793703 0.045435 0.158 Uiso 1 1 calc R U . . .
C293 C 0.6686(4) 0.7445(3) 0.0895(2) 0.103(3) Uani 1 1 d . . . . .
H293 H 0.656920 0.767275 0.107532 0.123 Uiso 1 1 calc R U . . .
C294 C 0.6894(4) 0.6941(3) 0.1000(2) 0.089(3) Uani 1 1 d . . . . .
C295 C 0.7710(5) 0.4656(4) 0.0972(3) 0.117(3) Uani 1 1 d . . . . .
C296 C 0.7769(7) 0.4260(4) 0.1312(3) 0.192(6) Uani 1 1 d . . . . .
H29A H 0.808611 0.436382 0.147008 0.288 Uiso 1 1 calc R U . . .
H29B H 0.737466 0.423958 0.145220 0.288 Uiso 1 1 calc R U . . .
H29C H 0.788283 0.392030 0.123130 0.288 Uiso 1 1 calc R U . . .
C297 C 0.7233(5) 0.4521(4) 0.0718(4) 0.151(5) Uani 1 1 d . . . . .
H29D H 0.721105 0.478532 0.050473 0.226 Uiso 1 1 calc R U . . .
H29E H 0.734073 0.418447 0.063099 0.226 Uiso 1 1 calc R U . . .
H29F H 0.683256 0.450376 0.085189 0.226 Uiso 1 1 calc R U . . .
C298 C 0.8385(4) 0.4715(4) 0.0770(3) 0.125(3) Uani 1 1 d . . . . .
H29G H 0.867906 0.480374 0.094855 0.188 Uiso 1 1 calc R U . . .
H29H H 0.851684 0.438779 0.067573 0.188 Uiso 1 1 calc R U . . .
H29I H 0.836755 0.498903 0.056218 0.188 Uiso 1 1 calc R U . . .
C299 C 0.6858(7) 0.7484(5) -0.0173(3) 0.147(5) Uani 1 1 d . . . . .
C300 C 0.6385(6) 0.7196(6) -0.0355(3) 0.176(6) Uani 1 1 d . . . . .
H30A H 0.597924 0.725410 -0.023721 0.264 Uiso 1 1 calc R U . . .
H30B H 0.637530 0.732157 -0.062011 0.264 Uiso 1 1 calc R U . . .
H30C H 0.649279 0.682561 -0.032746 0.264 Uiso 1 1 calc R U . . .
C301 C 0.7494(6) 0.7410(4) -0.0343(3) 0.175(6) Uani 1 1 d . . . . .
H30D H 0.778613 0.760210 -0.021756 0.263 Uiso 1 1 calc R U . . .
H30E H 0.761305 0.704137 -0.031527 0.263 Uiso 1 1 calc R U . . .
H30F H 0.749555 0.753734 -0.060792 0.263 Uiso 1 1 calc R U . . .
C302 C 0.6674(7) 0.8074(4) -0.0235(3) 0.190(7) Uani 1 1 d . . . . .
H30G H 0.626163 0.813239 -0.012667 0.285 Uiso 1 1 calc R U . . .
H30H H 0.696936 0.827223 -0.011572 0.285 Uiso 1 1 calc R U . . .
H30I H 0.667789 0.818754 -0.050219 0.285 Uiso 1 1 calc R U . . .
C303 C 0.5382(4) 0.8563(3) 0.5030(2) 0.081(2) Uani 1 1 d . . . . .
C304 C 0.5492(4) 0.9145(3) 0.4991(2) 0.086(2) Uani 1 1 d . . . . .
H30J H 0.552692 0.925877 0.523859 0.129 Uiso 1 1 calc R U . . .
H30K H 0.587244 0.921550 0.484427 0.129 Uiso 1 1 calc R U . . .
H30L H 0.514627 0.933141 0.486695 0.129 Uiso 1 1 calc R U . . .
C305 C 0.5945(4) 0.8258(3) 0.5208(2) 0.104(3) Uani 1 1 d . . . . .
H30M H 0.587049 0.788696 0.523162 0.155 Uiso 1 1 calc R U . . .
H30N H 0.631416 0.832952 0.505023 0.155 Uiso 1 1 calc R U . . .
H30O H 0.600320 0.836693 0.545474 0.155 Uiso 1 1 calc R U . . .
C306 C 0.4803(4) 0.8446(3) 0.5279(2) 0.081(2) Uani 1 1 d . . . . .
H30P H 0.473346 0.807379 0.530328 0.121 Uiso 1 1 calc R U . . .
H30Q H 0.486049 0.855597 0.552545 0.121 Uiso 1 1 calc R U . . .
H30R H 0.444661 0.863352 0.516752 0.121 Uiso 1 1 calc R U . . .
C307 C 0.2765(4) 0.7123(3) 0.3986(2) 0.084(2) Uani 1 1 d . . . . .
C308 C 0.2425(4) 0.7623(4) 0.4090(3) 0.117(3) Uani 1 1 d . . . . .
H30S H 0.262664 0.775160 0.429698 0.176 Uiso 1 1 calc R U . . .
H30T H 0.243642 0.788621 0.387468 0.176 Uiso 1 1 calc R U . . .
H30U H 0.199672 0.754894 0.416271 0.176 Uiso 1 1 calc R U . . .
C309 C 0.2434(4) 0.6951(3) 0.3670(2) 0.094(3) Uani 1 1 d . . . . .
H30V H 0.200516 0.688637 0.374738 0.141 Uiso 1 1 calc R U . . .
H30W H 0.244804 0.722035 0.345927 0.141 Uiso 1 1 calc R U . . .
H30X H 0.263226 0.663180 0.359524 0.141 Uiso 1 1 calc R U . . .
C310 C 0.2737(4) 0.6702(4) 0.4316(3) 0.116(3) Uani 1 1 d . . . . .
H31A H 0.295396 0.681467 0.452332 0.174 Uiso 1 1 calc R U . . .
H31B H 0.230734 0.664129 0.439226 0.174 Uiso 1 1 calc R U . . .
H31C H 0.293313 0.638214 0.424223 0.174 Uiso 1 1 calc R U . . .
C401 C 0.7469(3) 0.8909(3) 0.2174(2) 0.071(2) Uani 1 1 d . . . . .
C402 C 0.7585(3) 0.8706(3) 0.1834(2) 0.074(2) Uani 1 1 d . . . . .
C403 C 0.8071(3) 0.8347(3) 0.1773(2) 0.075(2) Uani 1 1 d . . . . .
H403 H 0.814313 0.823053 0.153484 0.090 Uiso 1 1 calc R U . . .
C404 C 0.8441(4) 0.8169(3) 0.2065(2) 0.081(2) Uani 1 1 d . . . . .
H404 H 0.877303 0.793053 0.202665 0.097 Uiso 1 1 calc R U . . .
C405 C 0.8328(3) 0.8337(3) 0.2412(2) 0.078(2) Uani 1 1 d . . . . .
H405 H 0.857648 0.820380 0.261161 0.094 Uiso 1 1 calc R U . . .
C406 C 0.7851(3) 0.8702(3) 0.2474(2) 0.074(2) Uani 1 1 d . . . . .
C407 C 0.8130(4) 0.8786(3) 0.3146(2) 0.072(2) Uani 1 1 d . . . . .
C408 C 0.8741(4) 0.8615(3) 0.3193(2) 0.081(2) Uani 1 1 d . . . . .
H408 H 0.898340 0.850566 0.299019 0.097 Uiso 1 1 calc R U . . .
C409 C 0.8987(4) 0.8609(3) 0.3545(3) 0.082(2) Uani 1 1 d . . . . .
C410 C 0.8634(4) 0.8777(3) 0.3844(2) 0.092(3) Uani 1 1 d . . . . .
H410 H 0.881056 0.877192 0.408004 0.111 Uiso 1 1 calc R U . . .
C411 C 0.8034(4) 0.8947(3) 0.3800(2) 0.085(2) Uani 1 1 d . . . . .
H411 H 0.779430 0.905278 0.400548 0.102 Uiso 1 1 calc R U . . .
C412 C 0.7781(4) 0.8963(3) 0.3452(2) 0.075(2) Uani 1 1 d . . . . .
C413 C 0.7200(3) 0.9160(3) 0.3313(2) 0.070(2) Uani 1 1 d . . . . .
C414 C 0.6677(4) 0.9409(3) 0.3454(2) 0.074(2) Uani 1 1 d . . . . .
H414 H 0.663630 0.943619 0.371361 0.089 Uiso 1 1 calc R U . . .
C415 C 0.6219(4) 0.9617(3) 0.3228(2) 0.075(2) Uani 1 1 d . . . . .
H415 H 0.586313 0.977912 0.333053 0.090 Uiso 1 1 calc R U . . .
C416 C 0.6284(3) 0.9586(3) 0.2841(2) 0.072(2) Uani 1 1 d . . . . .
C417 C 0.5291(3) 1.0127(3) 0.2664(2) 0.071(2) Uani 1 1 d . . . . .
C418 C 0.4969(3) 1.0198(3) 0.2989(2) 0.077(2) Uani 1 1 d . . . . .
H418 H 0.510268 1.004039 0.322147 0.093 Uiso 1 1 calc R U . . .
C419 C 0.4442(3) 1.0510(3) 0.2963(2) 0.078(2) Uani 1 1 d . . . . .
H419 H 0.422219 1.056705 0.318730 0.093 Uiso 1 1 calc R U . . .
C420 C 0.4210(3) 1.0745(3) 0.2633(2) 0.070(2) Uani 1 1 d . . . . .
C421 C 0.4558(3) 1.0670(3) 0.2306(2) 0.075(2) Uani 1 1 d . . . . .
H421 H 0.442523 1.083223 0.207408 0.090 Uiso 1 1 calc R U . . .
C422 C 0.5102(3) 1.0356(3) 0.2318(2) 0.070(2) Uani 1 1 d . . . . .
C423 C 0.5535(3) 1.0219(3) 0.2035(2) 0.070(2) Uani 1 1 d . . . . .
C424 C 0.5617(4) 1.0370(3) 0.1659(2) 0.078(2) Uani 1 1 d . . . . .
H424 H 0.530651 1.057413 0.153122 0.094 Uiso 1 1 calc R U . . .
C425 C 0.6154(4) 1.0223(3) 0.1466(2) 0.076(2) Uani 1 1 d . . . . .
C426 C 0.6571(4) 0.9874(3) 0.1645(2) 0.075(2) Uani 1 1 d . . . . .
H426 H 0.692164 0.976238 0.150659 0.089 Uiso 1 1 calc R U . . .
C427 C 0.6500(3) 0.9680(3) 0.2021(2) 0.072(2) Uani 1 1 d . . . . .
C428 C 0.7218(3) 0.9111(3) 0.2940(2) 0.068(2) Uani 1 1 d . . . . .
C429 C 0.6780(3) 0.9308(3) 0.26798(19) 0.068(2) Uani 1 1 d . . . . .
C430 C 0.5986(3) 0.9886(3) 0.2212(2) 0.070(2) Uani 1 1 d . . . . .
C431 C 0.6602(5) 0.8679(3) 0.1476(2) 0.075(2) Uani 1 1 d . . . . .
C432 C 0.6181(4) 0.8461(3) 0.1736(2) 0.072(2) Uani 1 1 d . . . . .
H432 H 0.628138 0.838671 0.198962 0.087 Uiso 1 1 calc R U . . .
C433 C 0.5609(4) 0.8353(3) 0.1617(2) 0.069(2) Uani 1 1 d . . . . .
C434 C 0.5452(4) 0.8469(3) 0.1248(2) 0.080(2) Uani 1 1 d . . . . .
H434 H 0.505060 0.840463 0.117479 0.096 Uiso 1 1 calc R U . . .
C435 C 0.5877(5) 0.8675(3) 0.0991(2) 0.081(2) Uani 1 1 d . . . . .
H435 H 0.577195 0.874753 0.073832 0.097 Uiso 1 1 calc R U . . .
C436 C 0.6470(5) 0.8781(3) 0.1098(2) 0.078(2) Uani 1 1 d . . . . .
C437 C 0.7016(5) 0.8973(3) 0.0904(2) 0.083(2) Uani 1 1 d . . . . .
C438 C 0.7185(5) 0.9110(3) 0.0517(3) 0.097(3) Uani 1 1 d . . . . .
H438 H 0.689754 0.909667 0.032847 0.116 Uiso 1 1 calc R U . . .
C439 C 0.7783(5) 0.9263(3) 0.0432(2) 0.094(3) Uani 1 1 d . . . . .
H439 H 0.790109 0.936092 0.017946 0.113 Uiso 1 1 calc R U . . .
C440 C 0.8212(5) 0.9278(3) 0.0701(3) 0.096(3) Uani 1 1 d . . . . .
C441 C 0.8054(5) 0.9140(3) 0.1079(2) 0.087(2) Uani 1 1 d . . . . .
H441 H 0.834631 0.915412 0.126503 0.104 Uiso 1 1 calc R U . . .
C442 C 0.7454(5) 0.8983(3) 0.1173(3) 0.084(2) Uani 1 1 d . . . . .
C443 C 0.4896(5) 0.8309(3) 0.2203(2) 0.078(2) Uani 1 1 d . . . . .
C444 C 0.5137(4) 0.8692(3) 0.2394(2) 0.081(2) Uani 1 1 d . . . . .
H444 H 0.551768 0.884477 0.231978 0.098 Uiso 1 1 calc R U . . .
C445 C 0.4788(5) 0.8834(3) 0.2695(2) 0.089(2) Uani 1 1 d . . . . .
H445 H 0.494530 0.908816 0.283238 0.107 Uiso 1 1 calc R U . . .
C446 C 0.4229(4) 0.8632(3) 0.2811(2) 0.080(2) Uani 1 1 d . . . . .
C447 C 0.4006(4) 0.8244(3) 0.2620(2) 0.081(2) Uani 1 1 d . . . . .
H447 H 0.362928 0.808741 0.269750 0.098 Uiso 1 1 calc R U . . .
C448 C 0.4349(4) 0.8088(3) 0.2310(2) 0.077(2) Uani 1 1 d . . . . .
C449 C 0.4239(4) 0.7734(3) 0.2038(2) 0.076(2) Uani 1 1 d . . . . .
C450 C 0.3734(4) 0.7424(3) 0.2004(2) 0.084(2) Uani 1 1 d . . . . .
H450 H 0.340348 0.741281 0.218384 0.101 Uiso 1 1 calc R U . . .
C451 C 0.3724(4) 0.7132(3) 0.1702(2) 0.083(2) Uani 1 1 d . . . . .
C452 C 0.4228(4) 0.7146(3) 0.1459(2) 0.080(2) Uani 1 1 d . . . . .
H452 H 0.422461 0.694085 0.125777 0.097 Uiso 1 1 calc R U . . .
C453 C 0.4744(4) 0.7441(3) 0.1488(2) 0.083(2) Uani 1 1 d . . . . .
H453 H 0.508725 0.743121 0.131892 0.100 Uiso 1 1 calc R U . . .
C454 C 0.4726(4) 0.7756(3) 0.1784(2) 0.069(2) Uani 1 1 d . . . . .
C455 C 0.3852(5) 0.8858(3) 0.3119(2) 0.098(3) Uani 1 1 d . . . . .
C456 C 0.4246(5) 0.8959(3) 0.3441(2) 0.119(3) Uani 1 1 d . . . . .
H45A H 0.398586 0.910422 0.363395 0.178 Uiso 1 1 calc R U . . .
H45B H 0.444187 0.863356 0.354554 0.178 Uiso 1 1 calc R U . . .
H45C H 0.456322 0.920408 0.335122 0.178 Uiso 1 1 calc R U . . .
C457 C 0.3332(5) 0.8488(3) 0.3268(2) 0.115(3) Uani 1 1 d . . . . .
H45D H 0.309202 0.863896 0.346653 0.172 Uiso 1 1 calc R U . . .
H45E H 0.306196 0.843984 0.306502 0.172 Uiso 1 1 calc R U . . .
H45F H 0.351270 0.815347 0.336504 0.172 Uiso 1 1 calc R U . . .
C458 C 0.3526(4) 0.9362(3) 0.2954(2) 0.113(3) Uani 1 1 d . . . . .
H45G H 0.328047 0.951299 0.315063 0.169 Uiso 1 1 calc R U . . .
H45H H 0.383445 0.960745 0.284996 0.169 Uiso 1 1 calc R U . . .
H45I H 0.325761 0.928601 0.275822 0.169 Uiso 1 1 calc R U . . .
C459 C 0.3156(4) 0.6834(3) 0.1630(2) 0.091(2) Uani 1 1 d D . . . .
C460 C 0.2871(8) 0.6579(8) 0.1962(5) 0.132(7) Uani 0.67(2) 1 d . . P D 1
H46A H 0.318071 0.636775 0.210293 0.197 Uiso 0.67(2) 1 calc R U P D 1
H46B H 0.268897 0.683814 0.211426 0.197 Uiso 0.67(2) 1 calc R U P D 1
H46C H 0.254887 0.635710 0.189399 0.197 Uiso 0.67(2) 1 calc R U P D 1
C461 C 0.3353(7) 0.6358(6) 0.1388(7) 0.118(7) Uani 0.67(2) 1 d . . P D 1
H46D H 0.355462 0.649417 0.115246 0.176 Uiso 0.67(2) 1 calc R U P D 1
H46E H 0.363792 0.611855 0.152793 0.176 Uiso 0.67(2) 1 calc R U P D 1
H46F H 0.298612 0.617459 0.133675 0.176 Uiso 0.67(2) 1 calc R U P D 1
C462 C 0.2733(8) 0.7179(6) 0.1380(6) 0.114(6) Uani 0.67(2) 1 d D U P D 1
H46G H 0.296999 0.733387 0.116283 0.170 Uiso 0.67(2) 1 calc R U P D 1
H46H H 0.240751 0.697247 0.129695 0.170 Uiso 0.67(2) 1 calc R U P D 1
H46I H 0.254762 0.745350 0.151722 0.170 Uiso 0.67(2) 1 calc R U P D 1
C463 C 0.9057(5) 0.9943(5) 0.0504(4) 0.087(3) Uani 0.811(8) 1 d D U P A 1
C464 C 0.8706(6) 1.0401(5) 0.0426(4) 0.097(4) Uani 0.811(8) 1 d D U P A 1
H464 H 0.827223 1.040224 0.040779 0.117 Uiso 0.811(8) 1 calc R U P A 1
C465 C 0.9039(6) 1.0862(5) 0.0376(4) 0.097(4) Uani 0.811(8) 1 d D U P A 1
H465 H 0.881204 1.117972 0.033179 0.117 Uiso 0.811(8) 1 calc R U P A 1
C466 C 0.9674(5) 1.0882(5) 0.0388(4) 0.099(4) Uani 0.811(8) 1 d D U P A 1
C467 C 1.0008(6) 1.0421(5) 0.0447(4) 0.099(4) Uani 0.811(8) 1 d D U P A 1
H467 H 1.044465 1.042027 0.044331 0.119 Uiso 0.811(8) 1 calc R U P A 1
C468 C 0.9703(5) 0.9955(5) 0.0512(3) 0.090(3) Uani 0.811(8) 1 d D U P A 1
C469 C 0.9909(5) 0.9421(5) 0.0638(3) 0.096(3) Uani 0.811(8) 1 d D U P A 1
C470 C 1.0490(5) 0.9203(5) 0.0705(3) 0.107(4) Uani 0.811(8) 1 d D U P A 1
H470 H 1.084623 0.940014 0.064583 0.128 Uiso 0.811(8) 1 calc R U P A 1
C471 C 1.0545(6) 0.8692(6) 0.0861(4) 0.122(5) Uani 0.811(8) 1 d D U P A 1
C472 C 1.0002(7) 0.8401(5) 0.0914(4) 0.122(4) Uani 0.811(8) 1 d D U P A 1
H472 H 1.004719 0.804494 0.100201 0.147 Uiso 0.811(8) 1 calc R U P A 1
C473 C 0.9398(6) 0.8603(5) 0.0845(3) 0.110(4) Uani 0.811(8) 1 d D U P A 1
H473 H 0.904301 0.840205 0.089072 0.132 Uiso 0.811(8) 1 calc R U P A 1
C474 C 0.9373(6) 0.9127(5) 0.0702(3) 0.096(3) Uani 0.811(8) 1 d D U P A 1
C475 C 0.9987(5) 1.1404(5) 0.0363(3) 0.110(4) Uani 0.811(8) 1 d D U P A 1
C476 C 0.9880(9) 1.1610(7) 0.0743(4) 0.186(8) Uani 0.811(8) 1 d D U P A 1
H47A H 1.007351 1.194447 0.073886 0.279 Uiso 0.811(8) 1 calc R U P A 1
H47B H 0.943735 1.165265 0.079576 0.279 Uiso 0.811(8) 1 calc R U P A 1
H47C H 1.005997 1.136446 0.093590 0.279 Uiso 0.811(8) 1 calc R U P A 1
C477 C 0.9733(6) 1.1800(5) 0.0054(3) 0.124(4) Uani 0.811(8) 1 d D U P A 1
H47D H 0.994839 1.212504 0.005012 0.187 Uiso 0.811(8) 1 calc R U P A 1
H47E H 0.979815 1.166374 -0.018703 0.187 Uiso 0.811(8) 1 calc R U P A 1
H47F H 0.929283 1.186348 0.010208 0.187 Uiso 0.811(8) 1 calc R U P A 1
C478 C 1.0686(5) 1.1339(6) 0.0281(4) 0.134(5) Uani 0.811(8) 1 d D U P A 1
H47G H 1.087505 1.167734 0.026682 0.201 Uiso 0.811(8) 1 calc R U P A 1
H47H H 1.086958 1.110676 0.048073 0.201 Uiso 0.811(8) 1 calc R U P A 1
H47I H 1.075754 1.119347 0.004430 0.201 Uiso 0.811(8) 1 calc R U P A 1
C479 C 1.1187(6) 0.8461(5) 0.0950(4) 0.142(5) Uani 0.811(8) 1 d D U P A 1
C480 C 1.1624(6) 0.8530(7) 0.0605(4) 0.189(7) Uani 0.811(8) 1 d D U P A 1
H48A H 1.163981 0.889757 0.051378 0.284 Uiso 0.811(8) 1 calc R U P A 1
H48B H 1.203671 0.839859 0.067153 0.284 Uiso 0.811(8) 1 calc R U P A 1
H48C H 1.147410 0.833769 0.041073 0.284 Uiso 0.811(8) 1 calc R U P A 1
C481 C 1.1485(8) 0.8738(7) 0.1248(5) 0.213(9) Uani 0.811(8) 1 d D U P A 1
H48D H 1.150634 0.910792 0.116376 0.319 Uiso 0.811(8) 1 calc R U P A 1
H48E H 1.123736 0.869139 0.148055 0.319 Uiso 0.811(8) 1 calc R U P A 1
H48F H 1.190030 0.859262 0.128956 0.319 Uiso 0.811(8) 1 calc R U P A 1
C482 C 1.1162(8) 0.7891(6) 0.1092(5) 0.203(8) Uani 0.811(8) 1 d D U P A 1
H48G H 1.157809 0.775530 0.114676 0.304 Uiso 0.811(8) 1 calc R U P A 1
H48H H 1.090026 0.784843 0.131907 0.304 Uiso 0.811(8) 1 calc R U P A 1
H48I H 1.099298 0.770114 0.090234 0.304 Uiso 0.811(8) 1 calc R U P A 1
C483 C 1.0048(18) 0.842(2) 0.3313(11) 0.087(9) Uani 0.522(15) 1 d D U P E 1
C484 C 1.0168(19) 0.8731(17) 0.2984(10) 0.096(9) Uani 0.522(15) 1 d D U P E 1
H484 H 0.991385 0.902728 0.291509 0.115 Uiso 0.522(15) 1 calc R U P E 1
C485 C 1.0669(12) 0.8602(9) 0.2759(9) 0.101(7) Uani 0.522(15) 1 d D U P E 1
H485 H 1.072096 0.880177 0.252489 0.121 Uiso 0.522(15) 1 calc R U P E 1
C486 C 1.1101(9) 0.8205(9) 0.2847(6) 0.089(6) Uani 0.522(15) 1 d D U P E 1
C487 C 1.1007(15) 0.7906(12) 0.3185(6) 0.096(8) Uani 0.522(15) 1 d D U P E 1
H487 H 1.128049 0.762590 0.326174 0.115 Uiso 0.522(15) 1 calc R U P E 1
C488 C 1.050(2) 0.8031(18) 0.3408(8) 0.094(9) Uani 0.522(15) 1 d D U P E 1
C60C C 0.2619(12) 0.6930(15) 0.1925(7) 0.102(11) Uiso 0.33(2) 1 d D . P D 2
H60A H 0.253138 0.730242 0.192264 0.153 Uiso 0.33(2) 1 calc R U P D 2
H60B H 0.224901 0.676051 0.186115 0.153 Uiso 0.33(2) 1 calc R U P D 2
H60C H 0.274332 0.678733 0.217281 0.153 Uiso 0.33(2) 1 calc R U P D 2
C61C C 0.3237(15) 0.6259(8) 0.1665(11) 0.106(12) Uiso 0.33(2) 1 d D . P D 2
H61A H 0.338959 0.613662 0.191017 0.158 Uiso 0.33(2) 1 calc R U P D 2
H61B H 0.284094 0.610489 0.163375 0.158 Uiso 0.33(2) 1 calc R U P D 2
H61C H 0.353273 0.615926 0.147204 0.158 Uiso 0.33(2) 1 calc R U P D 2
C62C C 0.292(2) 0.7035(18) 0.1251(8) 0.128(17) Uiso 0.33(2) 1 d D U P D 2
H62A H 0.286760 0.741266 0.123328 0.192 Uiso 0.33(2) 1 calc R U P D 2
H62B H 0.321273 0.693869 0.105656 0.192 Uiso 0.33(2) 1 calc R U P D 2
H62C H 0.252095 0.688432 0.121826 0.192 Uiso 0.33(2) 1 calc R U P D 2
C63C C 0.903(2) 0.967(2) 0.052(2) 0.090(9) Uiso 0.189(8) 1 d D U P A 2
C64C C 0.877(3) 1.017(2) 0.043(2) 0.093(10) Uiso 0.189(8) 1 d D U P A 2
H64C H 0.834462 1.020516 0.038924 0.112 Uiso 0.189(8) 1 calc R U P A 2
C65C C 0.913(2) 1.061(2) 0.038(2) 0.099(10) Uiso 0.189(8) 1 d D U P A 2
H65C H 0.893164 1.093202 0.031137 0.119 Uiso 0.189(8) 1 calc R U P A 2
C66C C 0.975(2) 1.0593(18) 0.045(2) 0.091(10) Uiso 0.189(8) 1 d D U P A 2
C67C C 1.002(2) 1.0101(18) 0.0524(17) 0.084(11) Uiso 0.189(8) 1 d D U P A 2
H67C H 1.045006 1.006501 0.055461 0.101 Uiso 0.189(8) 1 calc R U P A 2
C68C C 0.967(2) 0.966(2) 0.056(2) 0.090(9) Uiso 0.189(8) 1 d D U P A 2
C69C C 0.979(2) 0.912(2) 0.0698(19) 0.107(9) Uiso 0.189(8) 1 d D U P A 2
C70C C 1.031(3) 0.883(2) 0.081(2) 0.109(10) Uiso 0.189(8) 1 d D U P A 2
H70C H 1.070908 0.896760 0.077040 0.130 Uiso 0.189(8) 1 calc R U P A 2
C71C C 1.0243(19) 0.832(2) 0.097(2) 0.114(13) Uiso 0.189(8) 1 d D U P A 2
C72C C 0.9670(19) 0.810(2) 0.0963(15) 0.112(12) Uiso 0.189(8) 1 d D U P A 2
H72C H 0.964965 0.774110 0.104640 0.135 Uiso 0.189(8) 1 calc R U P A 2
C73C C 0.913(2) 0.835(2) 0.0843(17) 0.121(13) Uiso 0.189(8) 1 d D U P A 2
H73C H 0.873731 0.819525 0.085071 0.145 Uiso 0.189(8) 1 calc R U P A 2
C74C C 0.924(2) 0.886(2) 0.071(2) 0.107(11) Uiso 0.189(8) 1 d D U P A 2
C75C C 1.019(2) 1.1043(19) 0.0444(13) 0.101(10) Uiso 0.189(8) 1 d D U P A 2
C76C C 1.012(3) 1.122(3) 0.0833(14) 0.16(2) Uiso 0.189(8) 1 d D U P A 2
H76A H 1.038946 1.151304 0.084754 0.234 Uiso 0.189(8) 1 calc R U P A 2
H76B H 0.969276 1.133398 0.088270 0.234 Uiso 0.189(8) 1 calc R U P A 2
H76C H 1.023659 1.093740 0.101846 0.234 Uiso 0.189(8) 1 calc R U P A 2
C77C C 0.991(3) 1.148(2) 0.0178(18) 0.115(17) Uiso 0.189(8) 1 d D U P A 2
H77A H 1.016310 1.178092 0.016389 0.173 Uiso 0.189(8) 1 calc R U P A 2
H77B H 0.988713 1.136127 -0.006991 0.173 Uiso 0.189(8) 1 calc R U P A 2
H77C H 0.949122 1.156867 0.026852 0.173 Uiso 0.189(8) 1 calc R U P A 2
C78C C 1.086(2) 1.091(3) 0.0344(18) 0.15(2) Uiso 0.189(8) 1 d D U P A 2
H78A H 1.110258 1.122142 0.034966 0.227 Uiso 0.189(8) 1 calc R U P A 2
H78B H 1.101472 1.063603 0.052329 0.227 Uiso 0.189(8) 1 calc R U P A 2
H78C H 1.088997 1.080106 0.009387 0.227 Uiso 0.189(8) 1 calc R U P A 2
C79C C 1.0879(19) 0.8082(16) 0.1064(10) 0.137(13) Uiso 0.189(8) 1 d D U P A 2
C80C C 1.079(2) 0.7872(19) 0.1472(10) 0.113(16) Uiso 0.189(8) 1 d D U P A 2
H80A H 1.041997 0.766294 0.150310 0.169 Uiso 0.189(8) 1 calc R U P A 2
H80B H 1.114706 0.765718 0.155153 0.169 Uiso 0.189(8) 1 calc R U P A 2
H80C H 1.073610 0.816086 0.162453 0.169 Uiso 0.189(8) 1 calc R U P A 2
C81C C 1.095(3) 0.763(2) 0.0823(12) 0.14(2) Uiso 0.189(8) 1 d D U P A 2
H81A H 1.100783 0.776897 0.056157 0.209 Uiso 0.189(8) 1 calc R U P A 2
H81B H 1.130581 0.741245 0.089980 0.209 Uiso 0.189(8) 1 calc R U P A 2
H81C H 1.057790 0.742799 0.085327 0.209 Uiso 0.189(8) 1 calc R U P A 2
C82C C 1.145(3) 0.841(3) 0.1017(18) 0.20(2) Uiso 0.189(8) 1 d D U P A 2
H82A H 1.151371 0.854237 0.075545 0.300 Uiso 0.189(8) 1 calc R U P A 2
H82B H 1.140197 0.869624 0.116941 0.300 Uiso 0.189(8) 1 calc R U P A 2
H82C H 1.181293 0.819255 0.109642 0.300 Uiso 0.189(8) 1 calc R U P A 2
C83C C 1.0102(16) 0.846(2) 0.3349(11) 0.076(8) Uani 0.478(15) 1 d D U P E 2
C84C C 1.011(2) 0.8828(19) 0.3039(11) 0.091(8) Uani 0.478(15) 1 d D U P E 2
H84C H 0.977967 0.906511 0.298287 0.109 Uiso 0.478(15) 1 calc R U P E 2
C85C C 1.0647(14) 0.8822(11) 0.2817(9) 0.095(7) Uani 0.478(15) 1 d D U P E 2
H85C H 1.068488 0.906136 0.260067 0.114 Uiso 0.478(15) 1 calc R U P E 2
C86C C 1.1130(11) 0.8469(10) 0.2905(7) 0.103(7) Uani 0.478(15) 1 d D U P E 2
C87C C 1.1094(16) 0.8102(12) 0.3214(7) 0.091(8) Uani 0.478(15) 1 d D U P E 2
H87C H 1.142751 0.786400 0.326783 0.109 Uiso 0.478(15) 1 calc R U P E 2
C88C C 1.056(2) 0.8088(18) 0.3442(9) 0.086(8) Uani 0.478(15) 1 d D U P E 2
C489 C 1.0331(3) 0.7789(3) 0.3780(2) 0.092(2) Uani 1 1 d D U . . .
C490 C 1.056(2) 0.7400(13) 0.4040(10) 0.102(9) Uani 0.522(15) 1 d D U P E 1
H490 H 1.096681 0.726421 0.399207 0.122 Uiso 0.522(15) 1 calc R U P E 1
C491 C 1.025(2) 0.7199(15) 0.4364(10) 0.106(8) Uani 0.522(15) 1 d D U P E 1
C492 C 0.969(2) 0.7460(15) 0.4440(14) 0.101(9) Uani 0.522(15) 1 d D U P E 1
H492 H 0.947617 0.735243 0.466590 0.121 Uiso 0.522(15) 1 calc R U P E 1
C493 C 0.944(2) 0.7866(18) 0.4207(10) 0.094(9) Uani 0.522(15) 1 d D U P E 1
H493 H 0.905163 0.802208 0.426438 0.113 Uiso 0.522(15) 1 calc R U P E 1
C494 C 0.9780(10) 0.8032(12) 0.3886(7) 0.077(7) Uani 0.522(15) 1 d D U P E 1
C495 C 1.1561(8) 0.8044(9) 0.2544(5) 0.121(7) Uani 0.522(15) 1 d D U P E 1
C496 C 1.1239(9) 0.7834(11) 0.2226(5) 0.139(9) Uani 0.522(15) 1 d D U P E 1
H49A H 1.101150 0.752759 0.232235 0.209 Uiso 0.522(15) 1 calc R U P E 1
H49B H 1.095241 0.810026 0.211416 0.209 Uiso 0.522(15) 1 calc R U P E 1
H49C H 1.154614 0.774175 0.203716 0.209 Uiso 0.522(15) 1 calc R U P E 1
C497 C 1.1914(11) 0.8523(10) 0.2391(8) 0.158(10) Uani 0.522(15) 1 d D U P E 1
H49D H 1.212102 0.865813 0.259333 0.236 Uiso 0.522(15) 1 calc R U P E 1
H49E H 1.222056 0.842893 0.220193 0.236 Uiso 0.522(15) 1 calc R U P E 1
H49F H 1.162683 0.878744 0.227893 0.236 Uiso 0.522(15) 1 calc R U P E 1
C498 C 1.2028(13) 0.7629(10) 0.2699(9) 0.132(10) Uani 0.522(15) 1 d D U P E 1
H49G H 1.181188 0.731801 0.279861 0.197 Uiso 0.522(15) 1 calc R U P E 1
H49H H 1.231905 0.754509 0.249901 0.197 Uiso 0.522(15) 1 calc R U P E 1
H49I H 1.225065 0.776011 0.289670 0.197 Uiso 0.522(15) 1 calc R U P E 1
C499 C 1.0567(12) 0.6770(11) 0.4620(7) 0.117(8) Uani 0.522(15) 1 d D U P E 1
C500 C 1.0884(18) 0.6341(18) 0.4417(12) 0.103(11) Uani 0.522(15) 1 d D U P E 1
H50A H 1.107398 0.608247 0.459799 0.154 Uiso 0.522(15) 1 calc R U P E 1
H50B H 1.057959 0.617581 0.428084 0.154 Uiso 0.522(15) 1 calc R U P E 1
H50C H 1.120123 0.648929 0.424199 0.154 Uiso 0.522(15) 1 calc R U P E 1
C501 C 1.1040(13) 0.7039(12) 0.4830(8) 0.136(10) Uani 0.522(15) 1 d D U P E 1
H50D H 1.083228 0.731279 0.495876 0.203 Uiso 0.522(15) 1 calc R U P E 1
H50E H 1.123657 0.678629 0.501156 0.203 Uiso 0.522(15) 1 calc R U P E 1
H50F H 1.135241 0.719079 0.465279 0.203 Uiso 0.522(15) 1 calc R U P E 1
C502 C 1.0087(12) 0.6502(10) 0.4891(8) 0.153(11) Uani 0.522(15) 1 d D U P E 1
H50G H 0.986831 0.676040 0.503017 0.230 Uiso 0.522(15) 1 calc R U P E 1
H50H H 0.979278 0.633166 0.475155 0.230 Uiso 0.522(15) 1 calc R U P E 1
H50I H 1.029346 0.624444 0.506531 0.230 Uiso 0.522(15) 1 calc R U P E 1
C90C C 1.055(2) 0.7335(15) 0.3981(12) 0.107(10) Uani 0.478(15) 1 d D U P E 2
H90C H 1.093771 0.718439 0.390758 0.129 Uiso 0.478(15) 1 calc R U P E 2
C91C C 1.022(2) 0.7100(17) 0.4288(12) 0.109(9) Uani 0.478(15) 1 d D U P E 2
C92C C 0.966(2) 0.7329(18) 0.4384(16) 0.112(11) Uani 0.478(15) 1 d D U P E 2
H92C H 0.942969 0.718527 0.459738 0.134 Uiso 0.478(15) 1 calc R U P E 2
C93C C 0.942(3) 0.776(2) 0.4172(13) 0.104(10) Uani 0.478(15) 1 d D U P E 2
H93C H 0.904185 0.792088 0.424788 0.124 Uiso 0.478(15) 1 calc R U P E 2
C94C C 0.9733(12) 0.7973(15) 0.3851(10) 0.097(9) Uani 0.478(15) 1 d D U P E 2
C95C C 1.1681(9) 0.8440(9) 0.2630(6) 0.131(8) Uani 0.478(15) 1 d D U P E 2
C96C C 1.1482(13) 0.8382(14) 0.2235(5) 0.155(11) Uani 0.478(15) 1 d D U P E 2
H96A H 1.184639 0.836499 0.206903 0.232 Uiso 0.478(15) 1 calc R U P E 2
H96B H 1.125304 0.806485 0.223731 0.232 Uiso 0.478(15) 1 calc R U P E 2
H96C H 1.121903 0.868041 0.214782 0.232 Uiso 0.478(15) 1 calc R U P E 2
C97C C 1.2020(11) 0.8947(10) 0.2626(8) 0.158(11) Uani 0.478(15) 1 d D U P E 2
H97A H 1.237635 0.894339 0.245208 0.238 Uiso 0.478(15) 1 calc R U P E 2
H97B H 1.174131 0.923849 0.254609 0.238 Uiso 0.478(15) 1 calc R U P E 2
H97C H 1.215715 0.898270 0.287541 0.238 Uiso 0.478(15) 1 calc R U P E 2
C98C C 1.2126(12) 0.7979(11) 0.2729(9) 0.124(10) Uani 0.478(15) 1 d D U P E 2
H98A H 1.246532 0.798284 0.254307 0.186 Uiso 0.478(15) 1 calc R U P E 2
H98B H 1.228907 0.800307 0.297455 0.186 Uiso 0.478(15) 1 calc R U P E 2
H98C H 1.190668 0.765595 0.273299 0.186 Uiso 0.478(15) 1 calc R U P E 2
C99C C 1.0430(15) 0.6623(14) 0.4544(9) 0.124(9) Uani 0.478(15) 1 d D U P E 2
C00C C 1.088(2) 0.633(2) 0.4301(15) 0.138(16) Uani 0.478(15) 1 d D U P E 2
H00A H 1.103029 0.601181 0.444669 0.207 Uiso 0.478(15) 1 calc R U P E 2
H00B H 1.066116 0.623035 0.408702 0.207 Uiso 0.478(15) 1 calc R U P E 2
H00C H 1.122088 0.654326 0.421393 0.207 Uiso 0.478(15) 1 calc R U P E 2
C01C C 1.0742(18) 0.6778(14) 0.4886(10) 0.165(13) Uani 0.478(15) 1 d D U P E 2
H01A H 1.044455 0.696771 0.503536 0.247 Uiso 0.478(15) 1 calc R U P E 2
H01B H 1.089262 0.646671 0.503637 0.247 Uiso 0.478(15) 1 calc R U P E 2
H01C H 1.108809 0.699863 0.480618 0.247 Uiso 0.478(15) 1 calc R U P E 2
C02C C 0.9894(13) 0.6252(11) 0.4609(12) 0.189(14) Uani 0.478(15) 1 d D U P E 2
H02A H 0.957084 0.640202 0.476410 0.283 Uiso 0.478(15) 1 calc R U P E 2
H02B H 0.972764 0.619682 0.436909 0.283 Uiso 0.478(15) 1 calc R U P E 2
H02C H 1.004138 0.592064 0.473353 0.283 Uiso 0.478(15) 1 calc R U P E 2
C503 C 0.3619(4) 1.1073(3) 0.2628(2) 0.078(2) Uani 1 1 d . . . . .
C504 C 0.3712(4) 1.1552(3) 0.2858(3) 0.115(3) Uani 1 1 d . . . . .
H50J H 0.383710 1.142541 0.310893 0.172 Uiso 1 1 calc R U . . .
H50K H 0.403182 1.177051 0.273290 0.172 Uiso 1 1 calc R U . . .
H50L H 0.332564 1.175442 0.287227 0.172 Uiso 1 1 calc R U . . .
C505 C 0.3108(4) 1.0776(4) 0.2837(3) 0.128(3) Uani 1 1 d . . . . .
H50M H 0.324534 1.063824 0.308359 0.192 Uiso 1 1 calc R U . . .
H50N H 0.274746 1.100693 0.286404 0.192 Uiso 1 1 calc R U . . .
H50O H 0.300020 1.049008 0.269950 0.192 Uiso 1 1 calc R U . . .
C506 C 0.3431(4) 1.1289(4) 0.2252(2) 0.122(3) Uani 1 1 d . . . . .
H50P H 0.377150 1.147972 0.212373 0.184 Uiso 1 1 calc R U . . .
H50Q H 0.332592 1.100742 0.211028 0.184 Uiso 1 1 calc R U . . .
H50R H 0.307318 1.152427 0.227482 0.184 Uiso 1 1 calc R U . . .
C507 C 0.6252(4) 1.0444(3) 0.1057(2) 0.089(2) Uani 1 1 d . . . . .
C508 C 0.6143(4) 1.1046(3) 0.1025(2) 0.099(3) Uani 1 1 d . . . . .
H50S H 0.643431 1.119643 0.117922 0.148 Uiso 1 1 calc R U . . .
H50T H 0.620437 1.119005 0.076584 0.148 Uiso 1 1 calc R U . . .
H50U H 0.572208 1.112761 0.111156 0.148 Uiso 1 1 calc R U . . .
C509 C 0.5793(5) 1.0215(3) 0.0815(2) 0.110(3) Uani 1 1 d . . . . .
H50V H 0.585912 1.035751 0.055522 0.164 Uiso 1 1 calc R U . . .
H50W H 0.585469 0.983826 0.083499 0.164 Uiso 1 1 calc R U . . .
H50X H 0.537337 1.030210 0.089943 0.164 Uiso 1 1 calc R U . . .
C510 C 0.6923(5) 1.0350(3) 0.0908(2) 0.113(3) Uani 1 1 d . . . . .
H51A H 0.720949 1.049888 0.106602 0.170 Uiso 1 1 calc R U . . .
H51B H 0.701081 0.997762 0.091294 0.170 Uiso 1 1 calc R U . . .
H51C H 0.697051 1.051409 0.065297 0.170 Uiso 1 1 calc R U . . .
C601 C 0.6217(3) 0.1554(3) 0.28250(19) 0.0660(19) Uani 1 1 d . . . . .
C602 C 0.6591(3) 0.1096(3) 0.2903(2) 0.0682(19) Uani 1 1 d . . . . .
C603 C 0.6793(3) 0.0798(3) 0.2626(2) 0.069(2) Uani 1 1 d . . . . .
H603 H 0.702477 0.048718 0.268856 0.083 Uiso 1 1 calc R U . . .
C604 C 0.6660(3) 0.0949(3) 0.2258(2) 0.079(2) Uani 1 1 d . . . . .
H604 H 0.684562 0.076508 0.206761 0.095 Uiso 1 1 calc R U . . .
C605 C 0.6260(3) 0.1362(3) 0.21659(19) 0.071(2) Uani 1 1 d . . . . .
H605 H 0.615622 0.145906 0.191523 0.085 Uiso 1 1 calc R U . . .
C606 C 0.6009(3) 0.1637(3) 0.2456(2) 0.068(2) Uani 1 1 d . . . . .
C607 C 0.5124(4) 0.2066(3) 0.2061(2) 0.073(2) Uani 1 1 d . . . . .
C608 C 0.5097(4) 0.1816(3) 0.1737(2) 0.078(2) Uani 1 1 d . . . . .
H608 H 0.539752 0.155821 0.168284 0.093 Uiso 1 1 calc R U . . .
C609 C 0.4626(4) 0.1953(3) 0.1498(2) 0.082(2) Uani 1 1 d . . . . .
C610 C 0.4182(4) 0.2335(3) 0.1565(2) 0.089(3) Uani 1 1 d . . . . .
H610 H 0.387010 0.242769 0.139207 0.107 Uiso 1 1 calc R U . . .
C611 C 0.4197(4) 0.2580(3) 0.1887(2) 0.093(3) Uani 1 1 d . . . . .
H611 H 0.389045 0.283258 0.194180 0.112 Uiso 1 1 calc R U . . .
C612 C 0.4670(4) 0.2449(3) 0.2127(2) 0.072(2) Uani 1 1 d . . . . .
C613 C 0.4792(4) 0.2622(3) 0.2491(2) 0.073(2) Uani 1 1 d . . . . .
C614 C 0.4542(3) 0.3006(3) 0.2692(2) 0.079(2) Uani 1 1 d . . . . .
H614 H 0.421891 0.322855 0.259495 0.095 Uiso 1 1 calc R U . . .
C615 C 0.4767(3) 0.3063(3) 0.3036(2) 0.071(2) Uani 1 1 d . . . . .
H615 H 0.459031 0.332148 0.317761 0.085 Uiso 1 1 calc R U . . .
C616 C 0.5259(3) 0.2739(3) 0.3181(2) 0.069(2) Uani 1 1 d . . . . .
C617 C 0.5235(4) 0.3014(3) 0.38446(19) 0.069(2) Uani 1 1 d . . . . .
C618 C 0.4726(4) 0.3339(3) 0.3881(2) 0.080(2) Uani 1 1 d . . . . .
H618 H 0.446900 0.344002 0.367882 0.096 Uiso 1 1 calc R U . . .
C619 C 0.4605(4) 0.3511(3) 0.4227(2) 0.076(2) Uani 1 1 d . . . . .
H619 H 0.425235 0.373027 0.425520 0.092 Uiso 1 1 calc R U . . .
C620 C 0.4964(4) 0.3386(3) 0.4539(2) 0.076(2) Uani 1 1 d . . . . .
C621 C 0.5496(4) 0.3076(3) 0.4478(2) 0.078(2) Uani 1 1 d . . . . .
H621 H 0.576643 0.298708 0.467603 0.093 Uiso 1 1 calc R U . . .
C622 C 0.5630(3) 0.2900(3) 0.4135(2) 0.0661(19) Uani 1 1 d . . . . .
C623 C 0.6118(3) 0.2559(3) 0.4017(2) 0.0677(19) Uani 1 1 d . . . . .
C624 C 0.6680(4) 0.2365(3) 0.4165(2) 0.077(2) Uani 1 1 d . . . . .
H624 H 0.678275 0.243845 0.440576 0.093 Uiso 1 1 calc R U . . .
C625 C 0.7087(3) 0.2067(3) 0.3961(2) 0.074(2) Uani 1 1 d . . . . .
C626 C 0.6907(3) 0.1940(3) 0.3622(2) 0.072(2) Uani 1 1 d . . . . .
H626 H 0.717951 0.172361 0.349092 0.086 Uiso 1 1 calc R U . . .
C627 C 0.6349(3) 0.2105(3) 0.3454(2) 0.069(2) Uani 1 1 d . . . . .
C628 C 0.5304(3) 0.2336(3) 0.2621(2) 0.0683(19) Uani 1 1 d . . . . .
C629 C 0.5541(3) 0.2357(3) 0.29674(19) 0.0628(18) Uani 1 1 d . . . . .
C630 C 0.5995(3) 0.2451(3) 0.3656(2) 0.071(2) Uani 1 1 d . . . . .
C631 C 0.6301(3) 0.0814(3) 0.3568(2) 0.0622(18) Uani 1 1 d . . . . .
C632 C 0.5667(3) 0.0888(2) 0.3583(2) 0.0613(18) Uani 1 1 d . . . . .
H632 H 0.546192 0.106020 0.337588 0.074 Uiso 1 1 calc R U . . .
C633 C 0.5339(3) 0.0709(3) 0.3898(2) 0.0592(18) Uani 1 1 d . . . . .
C634 C 0.5641(3) 0.0475(3) 0.4213(2) 0.0684(19) Uani 1 1 d . . . . .
H634 H 0.540945 0.036816 0.443455 0.082 Uiso 1 1 calc R U . . .
C635 C 0.6265(3) 0.0401(3) 0.4201(2) 0.0675(19) Uani 1 1 d . . . . .
H635 H 0.646743 0.024378 0.441409 0.081 Uiso 1 1 calc R U . . .
C636 C 0.6602(3) 0.0555(3) 0.3881(2) 0.0648(19) Uani 1 1 d . . . . .
C637 C 0.7230(3) 0.0492(3) 0.3769(2) 0.069(2) Uani 1 1 d . . . . .
C638 C 0.7727(4) 0.0246(3) 0.3955(2) 0.078(2) Uani 1 1 d . . . . .
H638 H 0.768089 0.010945 0.420860 0.093 Uiso 1 1 calc R U . . .
C639 C 0.8288(4) 0.0204(3) 0.3764(3) 0.082(2) Uani 1 1 d . . . . .
H639 H 0.863127 0.003936 0.388584 0.099 Uiso 1 1 calc R U . . .
C640 C 0.8347(3) 0.0404(3) 0.3394(3) 0.080(2) Uani 1 1 d . . . . .
C641 C 0.7865(3) 0.0674(3) 0.3204(2) 0.075(2) Uani 1 1 d . . . . .
H641 H 0.791978 0.083337 0.295726 0.089 Uiso 1 1 calc R U . . .
C642 C 0.7313(3) 0.0693(3) 0.3395(2) 0.0677(19) Uani 1 1 d . . . . .
C643 C 0.4312(3) 0.1185(3) 0.38505(18) 0.0623(18) Uani 1 1 d . . . . .
C644 C 0.4476(3) 0.1694(3) 0.3731(2) 0.072(2) Uani 1 1 d . . . . .
H644 H 0.489054 0.177879 0.367006 0.086 Uiso 1 1 calc R U . . .
C645 C 0.3999(4) 0.2071(3) 0.37057(19) 0.076(2) Uani 1 1 d . . . . .
H645 H 0.410142 0.241687 0.362295 0.091 Uiso 1 1 calc R U . . .
C646 C 0.3384(3) 0.1970(3) 0.3795(2) 0.074(2) Uani 1 1 d . . . . .
C647 C 0.3247(3) 0.1460(3) 0.39131(19) 0.0688(19) Uani 1 1 d . . . . .
H647 H 0.283377 0.137377 0.397747 0.083 Uiso 1 1 calc R U . . .
C648 C 0.3706(3) 0.1077(3) 0.39385(18) 0.0622(18) Uani 1 1 d . . . . .
C649 C 0.3689(3) 0.0521(3) 0.40754(18) 0.0628(19) Uani 1 1 d . . . . .
C650 C 0.3239(4) 0.0190(3) 0.4205(2) 0.075(2) Uani 1 1 d . . . . .
H650 H 0.282339 0.031252 0.421478 0.090 Uiso 1 1 calc R U . . .
C651 C 0.3385(3) -0.0329(3) 0.4326(2) 0.071(2) Uani 1 1 d . . . . .
C652 C 0.4004(4) -0.0495(3) 0.43048(19) 0.071(2) Uani 1 1 d . . . . .
H652 H 0.410571 -0.084158 0.439622 0.085 Uiso 1 1 calc R U . . .
C653 C 0.4466(3) -0.0189(3) 0.41618(19) 0.0651(19) Uani 1 1 d . . . . .
H653 H 0.487342 -0.032545 0.413225 0.078 Uiso 1 1 calc R U . . .
C654 C 0.4319(4) 0.0343(3) 0.40575(19) 0.069(2) Uani 1 1 d . . . . .
C655 C 0.2904(4) 0.2418(3) 0.3774(3) 0.094(3) Uani 1 1 d . . . . .
C656 C 0.2877(4) 0.2653(4) 0.3368(3) 0.122(3) Uani 1 1 d . . . . .
H65A H 0.328485 0.276928 0.327913 0.183 Uiso 1 1 calc R U . . .
H65B H 0.274457 0.239210 0.321455 0.183 Uiso 1 1 calc R U . . .
H65D H 0.258323 0.294839 0.334942 0.183 Uiso 1 1 calc R U . . .
C657 C 0.3076(4) 0.2826(3) 0.4025(3) 0.108(3) Uani 1 1 d . . . . .
H65E H 0.348757 0.294877 0.395103 0.162 Uiso 1 1 calc R U . . .
H65F H 0.277764 0.311737 0.399950 0.162 Uiso 1 1 calc R U . . .
H65G H 0.307293 0.267248 0.428399 0.162 Uiso 1 1 calc R U . . .
C658 C 0.2262(4) 0.2242(3) 0.3902(3) 0.123(3) Uani 1 1 d . . . . .
H65H H 0.226761 0.209039 0.416107 0.184 Uiso 1 1 calc R U . . .
H65I H 0.197211 0.253989 0.388036 0.184 Uiso 1 1 calc R U . . .
H65J H 0.213346 0.198360 0.374549 0.184 Uiso 1 1 calc R U . . .
C659 C 0.2884(4) -0.0692(3) 0.4486(2) 0.087(2) Uani 1 1 d . . . . .
C660 C 0.2404(4) -0.0716(3) 0.4186(3) 0.108(3) Uani 1 1 d . . . . .
H66A H 0.260219 -0.084780 0.396647 0.163 Uiso 1 1 calc R U . . .
H66B H 0.207595 -0.094566 0.428492 0.163 Uiso 1 1 calc R U . . .
H66C H 0.222801 -0.036822 0.411787 0.163 Uiso 1 1 calc R U . . .
C661 C 0.2568(4) -0.0487(3) 0.4823(3) 0.112(3) Uani 1 1 d . . . . .
H66D H 0.241709 -0.013156 0.475623 0.168 Uiso 1 1 calc R U . . .
H66E H 0.222154 -0.070435 0.490865 0.168 Uiso 1 1 calc R U . . .
H66F H 0.286119 -0.049340 0.502134 0.168 Uiso 1 1 calc R U . . .
C662 C 0.3118(4) -0.1244(3) 0.4588(2) 0.101(3) Uani 1 1 d . . . . .
H66G H 0.332241 -0.137596 0.436907 0.151 Uiso 1 1 calc R U . . .
H66H H 0.341198 -0.125085 0.478610 0.151 Uiso 1 1 calc R U . . .
H66I H 0.277234 -0.146180 0.467340 0.151 Uiso 1 1 calc R U . . .
C663 C 0.9506(4) 0.0435(4) 0.3338(3) 0.101(3) Uani 1 1 d . . . . .
C664 C 0.9645(4) 0.0615(4) 0.3679(3) 0.121(3) Uani 1 1 d . . . . .
H664 H 0.933654 0.068165 0.386223 0.145 Uiso 1 1 calc R U . . .
C665 C 1.0271(5) 0.0687(4) 0.3726(3) 0.131(4) Uani 1 1 d . . . . .
H665 H 1.038235 0.080553 0.395286 0.157 Uiso 1 1 calc R U . . .
C666 C 1.0735(4) 0.0599(4) 0.3470(3) 0.108(3) Uani 1 1 d . . . . .
C667 C 1.0577(4) 0.0430(4) 0.3136(3) 0.103(3) Uani 1 1 d . . . . .
H667 H 1.088792 0.036795 0.295308 0.124 Uiso 1 1 calc R U . . .
C668 C 0.9957(4) 0.0350(3) 0.3069(3) 0.087(2) Uani 1 1 d . . . . .
C669 C 0.9652(4) 0.0196(3) 0.2752(2) 0.079(2) Uani 1 1 d . . . . .
C670 C 0.9859(4) 0.0047(3) 0.2412(3) 0.089(2) Uani 1 1 d . . . . .
H670 H 1.028526 0.005864 0.234706 0.106 Uiso 1 1 calc R U . . .
C671 C 0.9473(4) -0.0114(3) 0.2170(2) 0.081(2) Uani 1 1 d . . . . .
C672 C 0.8834(4) -0.0142(3) 0.2279(2) 0.085(2) Uani 1 1 d . . . . .
H672 H 0.855507 -0.026535 0.211699 0.102 Uiso 1 1 calc R U . . .
C673 C 0.8619(4) 0.0007(3) 0.2613(2) 0.082(2) Uani 1 1 d . . . . .
H673 H 0.819476 -0.001436 0.268329 0.099 Uiso 1 1 calc R U . . .
C674 C 0.9030(4) 0.0189(3) 0.2846(2) 0.082(2) Uani 1 1 d . . . . .
C675 C 1.1414(4) 0.0697(5) 0.3548(3) 0.117(3) Uani 1 1 d . . . . .
C676 C 1.1521(4) 0.0776(5) 0.3950(3) 0.139(4) Uani 1 1 d . . . . .
H67A H 1.125678 0.106400 0.402288 0.208 Uiso 1 1 calc R U . . .
H67B H 1.142240 0.046059 0.411124 0.208 Uiso 1 1 calc R U . . .
H67D H 1.195249 0.085506 0.397615 0.208 Uiso 1 1 calc R U . . .
C677 C 1.1817(4) 0.0251(4) 0.3423(3) 0.133(4) Uani 1 1 d . . . . .
H67E H 1.173845 0.020857 0.316352 0.199 Uiso 1 1 calc R U . . .
H67F H 1.225069 0.032576 0.344476 0.199 Uiso 1 1 calc R U . . .
H67G H 1.172060 -0.006871 0.357985 0.199 Uiso 1 1 calc R U . . .
C678 C 1.1586(4) 0.1211(5) 0.3296(3) 0.141(4) Uani 1 1 d . . . . .
H67H H 1.152028 0.116892 0.303550 0.211 Uiso 1 1 calc R U . . .
H67I H 1.132494 0.149942 0.337168 0.211 Uiso 1 1 calc R U . . .
H67J H 1.201805 0.128351 0.332652 0.211 Uiso 1 1 calc R U . . .
C679 C 0.9674(4) -0.0266(3) 0.1788(2) 0.099(3) Uani 1 1 d . . . . .
C680 C 1.0365(4) -0.0174(4) 0.1689(3) 0.126(3) Uani 1 1 d . . . . .
H68A H 1.046698 -0.027857 0.144165 0.189 Uiso 1 1 calc R U . . .
H68B H 1.044632 0.019312 0.169151 0.189 Uiso 1 1 calc R U . . .
H68C H 1.061699 -0.037949 0.187266 0.189 Uiso 1 1 calc R U . . .
C681 C 0.9301(4) 0.0055(4) 0.1484(2) 0.113(3) Uani 1 1 d . . . . .
H68D H 0.943414 -0.004501 0.123962 0.170 Uiso 1 1 calc R U . . .
H68E H 0.886273 -0.000909 0.152857 0.170 Uiso 1 1 calc R U . . .
H68F H 0.937085 0.042387 0.149180 0.170 Uiso 1 1 calc R U . . .
C682 C 0.9560(4) -0.0841(3) 0.1766(2) 0.107(3) Uani 1 1 d . . . . .
H68G H 0.969137 -0.093452 0.151971 0.161 Uiso 1 1 calc R U . . .
H68H H 0.979518 -0.105189 0.195582 0.161 Uiso 1 1 calc R U . . .
H68I H 0.912111 -0.090466 0.181014 0.161 Uiso 1 1 calc R U . . .
C683 C 0.4347(4) 0.1271(3) 0.1070(3) 0.087(2) Uani 1 1 d . . . . .
C684 C 0.3976(5) 0.0940(4) 0.1301(3) 0.105(3) Uani 1 1 d . . . . .
H684 H 0.385587 0.101578 0.154542 0.126 Uiso 1 1 calc R U . . .
C685 C 0.3786(5) 0.0492(4) 0.1162(3) 0.119(3) Uani 1 1 d . . . . .
H685 H 0.355575 0.024763 0.131949 0.143 Uiso 1 1 calc R U . . .
C686 C 0.3932(5) 0.0399(3) 0.0789(3) 0.113(3) Uani 1 1 d D . . . .
C687 C 0.4288(5) 0.0747(4) 0.0561(3) 0.103(3) Uani 1 1 d . . . . .
H687 H 0.438442 0.068586 0.031103 0.123 Uiso 1 1 calc R U . . .
C688 C 0.4506(4) 0.1193(3) 0.0700(2) 0.091(3) Uani 1 1 d . . . . .
C689 C 0.4867(5) 0.1618(4) 0.0550(3) 0.097(3) Uani 1 1 d . . . . .
C690 C 0.5140(6) 0.1743(4) 0.0192(3) 0.123(3) Uani 1 1 d . . . . .
H690 H 0.510138 0.152212 0.000232 0.147 Uiso 1 1 calc R U . . .
C691 C 0.5468(5) 0.2197(4) 0.0122(2) 0.128(4) Uani 1 1 d D . . . .
C692 C 0.5508(5) 0.2517(4) 0.0409(3) 0.121(3) Uani 1 1 d . . . . .
H692 H 0.573115 0.282554 0.036195 0.146 Uiso 1 1 calc R U . . .
C693 C 0.5233(4) 0.2398(4) 0.0759(3) 0.097(3) Uani 1 1 d . . . . .
H693 H 0.526226 0.262311 0.094698 0.116 Uiso 1 1 calc R U . . .
C694 C 0.4911(5) 0.1938(4) 0.0830(2) 0.091(3) Uani 1 1 d . . . . .
C695 C 0.3677(8) -0.0092(4) 0.0650(3) 0.140(6) Uani 0.768(13) 1 d D U P F 1
C696 C 0.3946(10) -0.0169(6) 0.0260(4) 0.164(8) Uani 0.768(13) 1 d D U P F 1
H69A H 0.381307 0.012115 0.008354 0.247 Uiso 0.768(13) 1 calc R U P F 1
H69B H 0.439615 -0.018443 0.026501 0.247 Uiso 0.768(13) 1 calc R U P F 1
H69C H 0.380178 -0.049216 0.018443 0.247 Uiso 0.768(13) 1 calc R U P F 1
C697 C 0.2969(8) -0.0022(8) 0.0638(6) 0.212(9) Uani 0.768(13) 1 d D U P F 1
H69D H 0.286285 0.028331 0.046741 0.317 Uiso 0.768(13) 1 calc R U P F 1
H69E H 0.279770 -0.032874 0.055126 0.317 Uiso 0.768(13) 1 calc R U P F 1
H69F H 0.279875 0.002304 0.088732 0.317 Uiso 0.768(13) 1 calc R U P F 1
C698 C 0.3906(11) -0.0558(5) 0.0908(4) 0.176(8) Uani 0.768(13) 1 d D U P F 1
H69G H 0.374611 -0.052788 0.116158 0.264 Uiso 0.768(13) 1 calc R U P F 1
H69H H 0.376171 -0.087607 0.082297 0.264 Uiso 0.768(13) 1 calc R U P F 1
H69I H 0.435608 -0.056834 0.090354 0.264 Uiso 0.768(13) 1 calc R U P F 1
C699 C 0.5812(7) 0.2331(5) -0.0253(3) 0.144(5) Uani 0.851(12) 1 d D U P G 1
C700 C 0.5710(10) 0.2914(6) -0.0376(4) 0.199(8) Uani 0.851(12) 1 d D U P G 1
H70A H 0.583242 0.311475 -0.017922 0.298 Uiso 0.851(12) 1 calc R U P G 1
H70B H 0.595719 0.301008 -0.060347 0.298 Uiso 0.851(12) 1 calc R U P G 1
H70D H 0.527389 0.298690 -0.042429 0.298 Uiso 0.851(12) 1 calc R U P G 1
C701 C 0.5632(7) 0.1990(5) -0.0544(3) 0.141(5) Uani 0.851(12) 1 d D U P G 1
H70E H 0.586119 0.208809 -0.077831 0.212 Uiso 0.851(12) 1 calc R U P G 1
H70F H 0.572973 0.162776 -0.045845 0.212 Uiso 0.851(12) 1 calc R U P G 1
H70G H 0.519057 0.203536 -0.058368 0.212 Uiso 0.851(12) 1 calc R U P G 1
C702 C 0.6507(7) 0.2219(9) -0.0215(4) 0.233(10) Uani 0.851(12) 1 d D U P G 1
H70H H 0.666210 0.242536 -0.002996 0.349 Uiso 0.851(12) 1 calc R U P G 1
H70I H 0.658012 0.185067 -0.013451 0.349 Uiso 0.851(12) 1 calc R U P G 1
H70J H 0.672094 0.230821 -0.045487 0.349 Uiso 0.851(12) 1 calc R U P G 1
C95D C 0.3820(16) -0.0120(8) 0.0642(10) 0.146(14) Uiso 0.232(13) 1 d D U P F 2
C96D C 0.3439(19) -0.0462(18) 0.0928(11) 0.109(14) Uiso 0.232(13) 1 d D U P F 2
H96D H 0.305940 -0.027424 0.099461 0.164 Uiso 0.232(13) 1 calc R U P F 2
H96E H 0.333607 -0.077803 0.082233 0.164 Uiso 0.232(13) 1 calc R U P F 2
H96F H 0.367655 -0.055389 0.115096 0.164 Uiso 0.232(13) 1 calc R U P F 2
C97D C 0.4415(16) -0.041(2) 0.0534(16) 0.193(19) Uiso 0.232(13) 1 d D U P F 2
H97D H 0.465411 -0.018412 0.035083 0.289 Uiso 0.232(13) 1 calc R U P F 2
H97E H 0.465584 -0.049827 0.075551 0.289 Uiso 0.232(13) 1 calc R U P F 2
H97F H 0.431537 -0.072241 0.042687 0.289 Uiso 0.232(13) 1 calc R U P F 2
C98D C 0.344(2) 0.0022(19) 0.0296(12) 0.141(17) Uiso 0.232(13) 1 d D U P F 2
H98D H 0.305904 0.020551 0.036558 0.211 Uiso 0.232(13) 1 calc R U P F 2
H98E H 0.367741 0.024446 0.011163 0.211 Uiso 0.232(13) 1 calc R U P F 2
H98F H 0.333947 -0.029403 0.018939 0.211 Uiso 0.232(13) 1 calc R U P F 2
C99D C 0.542(2) 0.250(2) -0.0266(8) 0.145(17) Uiso 0.149(12) 1 d D U P G 2
C00D C 0.563(4) 0.304(3) -0.021(3) 0.18(3) Uiso 0.149(12) 1 d D U P G 2
H00D H 0.601135 0.301026 -0.007514 0.264 Uiso 0.149(12) 1 calc R U P G 2
H00E H 0.571139 0.323089 -0.045851 0.264 Uiso 0.149(12) 1 calc R U P G 2
H00F H 0.531206 0.322078 -0.007730 0.264 Uiso 0.149(12) 1 calc R U P G 2
C01D C 0.4831(18) 0.2547(19) -0.0484(13) 0.081(18) Uiso 0.149(12) 1 d D U P G 2
H01D H 0.451357 0.273418 -0.034699 0.122 Uiso 0.149(12) 1 calc R U P G 2
H01E H 0.491261 0.273717 -0.072793 0.122 Uiso 0.149(12) 1 calc R U P G 2
H01F H 0.468858 0.220206 -0.051537 0.122 Uiso 0.149(12) 1 calc R U P G 2
C02D C 0.592(3) 0.220(3) -0.047(3) 0.18(2) Uiso 0.149(12) 1 d D U P G 2
H02D H 0.629898 0.217233 -0.033248 0.273 Uiso 0.149(12) 1 calc R U P G 2
H02E H 0.578504 0.185701 -0.050648 0.273 Uiso 0.149(12) 1 calc R U P G 2
H02F H 0.600907 0.239212 -0.071903 0.273 Uiso 0.149(12) 1 calc R U P G 2
C703 C 0.4743(4) 0.3555(3) 0.4915(2) 0.074(2) Uani 1 1 d . . . . .
C704 C 0.4151(4) 0.3273(3) 0.5035(2) 0.102(3) Uani 1 1 d . . . . .
H70K H 0.384361 0.335647 0.484569 0.153 Uiso 1 1 calc R U . . .
H70L H 0.423813 0.289884 0.506376 0.153 Uiso 1 1 calc R U . . .
H70M H 0.399181 0.338170 0.527229 0.153 Uiso 1 1 calc R U . . .
C705 C 0.4602(4) 0.4141(3) 0.4886(2) 0.083(2) Uani 1 1 d . . . . .
H70N H 0.429610 0.423349 0.469699 0.124 Uiso 1 1 calc R U . . .
H70O H 0.444108 0.423640 0.512626 0.124 Uiso 1 1 calc R U . . .
H70P H 0.498000 0.432599 0.481493 0.124 Uiso 1 1 calc R U . . .
C706 C 0.5218(4) 0.3425(3) 0.5209(2) 0.090(2) Uani 1 1 d . . . . .
H70Q H 0.506073 0.353872 0.544497 0.134 Uiso 1 1 calc R U . . .
H70R H 0.529975 0.305044 0.524012 0.134 Uiso 1 1 calc R U . . .
H70S H 0.559863 0.360100 0.513079 0.134 Uiso 1 1 calc R U . . .
C707 C 0.7719(4) 0.1922(3) 0.4124(2) 0.087(2) Uani 1 1 d . . . . .
C708 C 0.8024(4) 0.2378(4) 0.4251(3) 0.129(4) Uani 1 1 d . . . . .
H70T H 0.807320 0.264631 0.404168 0.193 Uiso 1 1 calc R U . . .
H70U H 0.777021 0.251628 0.444933 0.193 Uiso 1 1 calc R U . . .
H70V H 0.842919 0.226831 0.434526 0.193 Uiso 1 1 calc R U . . .
C709 C 0.7634(4) 0.1495(4) 0.4441(2) 0.128(4) Uani 1 1 d . . . . .
H70W H 0.743414 0.120412 0.435090 0.191 Uiso 1 1 calc R U . . .
H70X H 0.803569 0.137932 0.453681 0.191 Uiso 1 1 calc R U . . .
H70Y H 0.737672 0.162729 0.464087 0.191 Uiso 1 1 calc R U . . .
C710 C 0.8153(4) 0.1689(4) 0.3837(3) 0.112(3) Uani 1 1 d . . . . .
H71A H 0.796287 0.139035 0.375036 0.169 Uiso 1 1 calc R U . . .
H71B H 0.823133 0.194902 0.362595 0.169 Uiso 1 1 calc R U . . .
H71C H 0.854223 0.157759 0.395197 0.169 Uiso 1 1 calc R U . . .
B1 B 0.4181(4) 0.4388(3) 0.2103(3) 0.071(3) Uani 1 1 d . . . . .
B201 B 0.4766(4) 0.7052(3) 0.3121(2) 0.069(2) Uani 1 1 d . . . . .
B401 B 0.6921(4) 0.9294(3) 0.2267(2) 0.071(2) Uani 1 1 d . . . . .
B601 B 0.6062(4) 0.1988(3) 0.3092(2) 0.068(2) Uani 1 1 d . . . . .
C79A C 0.0558(19) 0.3943(12) 0.0396(7) 0.118(10) Uani 0.466(16) 1 d D U 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
N1 C6 1.388(9) . ?
N1 C7 1.415(10) . ?
N1 C28 1.415(10) . ?
N2 C16 1.391(9) . ?
N2 C17 1.449(9) . ?
N2 C30 1.439(9) . ?
N3 C2 1.430(9) . ?
N3 C31 1.417(8) . ?
N3 C42 1.378(9) . ?
N4 C33 1.436(9) . ?
N4 C43 1.393(9) . ?
N4 C54 1.438(9) . ?
N5 C40 1.440(10) . ?
N5 C63 1.394(10) . ?
N5 C74 1.390(11) . ?
N6 C9 1.429(12) . ?
N6 C83 1.374(13) . ?
N6 C94 1.463(12) . ?
N201 C206 1.405(9) . ?
N201 C207 1.393(9) . ?
N201 C228 1.414(8) . ?
N202 C216 1.407(9) . ?
N202 C217 1.455(8) . ?
N202 C230 1.380(9) . ?
N203 C202 1.431(9) . ?
N203 C231 1.411(9) . ?
N203 C242 1.394(9) . ?
N204 C233 1.438(8) . ?
N204 C243 1.395(9) . ?
N204 C254 1.390(8) . ?
N205 C240 1.443(9) . ?
N205 C263 1.405(9) . ?
N205 C274 1.417(9) . ?
N206 C209 1.442(9) . ?
N206 C283 1.402(9) . ?
N206 C294 1.363(9) . ?
N401 C406 1.402(8) . ?
N401 C407 1.400(8) . ?
N401 C428 1.412(8) . ?
N402 C416 1.406(8) . ?
N402 C417 1.465(9) . ?
N402 C430 1.387(8) . ?
N403 C402 1.412(9) . ?
N403 C431 1.425(10) . ?
N403 C442 1.379(10) . ?
N404 C433 1.433(9) . ?
N404 C443 1.448(9) . ?
N404 C454 1.411(9) . ?
N406 C409 1.428(9) . ?
N406 C483 1.399(10) . ?
N406 C83C 1.398(10) . ?
N406 C494 1.403(10) . ?
N406 C94C 1.403(10) . ?
N601 C606 1.434(8) . ?
N601 C607 1.411(8) . ?
N601 C628 1.391(8) . ?
N602 C616 1.378(8) . ?
N602 C617 1.443(8) . ?
N602 C630 1.425(8) . ?
N603 C602 1.435(9) . ?
N603 C631 1.381(8) . ?
N603 C642 1.439(8) . ?
N604 C633 1.414(8) . ?
N604 C643 1.395(8) . ?
N604 C654 1.381(9) . ?
N605 C640 1.409(9) . ?
N605 C663 1.401(10) . ?
N605 C674 1.433(9) . ?
N606 C609 1.445(9) . ?
N606 C683 1.422(10) . ?
N606 C694 1.360(11) . ?
N405 C440 1.480(15) . ?
N405 C463 1.422(12) . ?
N405 C474 1.397(11) . ?
N5C C440 1.23(5) . ?
N5C C63C 1.41(2) . ?
N5C C74C 1.40(2) . ?
C1 C2 1.425(10) . ?
C1 C6 1.422(10) . ?
C1 B1 1.595(12) . ?
C2 C3 1.384(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.433(11) . ?
C7 C8 1.413(11) . ?
C7 C12 1.396(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(12) . ?
C9 C10 1.344(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.425(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.420(12) . ?
C12 C13 1.424(11) . ?
C13 C14 1.413(11) . ?
C13 C28 1.357(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(10) . ?
C16 C29 1.454(10) . ?
C17 C18 1.378(9) . ?
C17 C22 1.401(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.416(10) . ?
C20 C21 1.397(9) . ?
C20 C103 1.527(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(10) . ?
C22 C23 1.464(10) . ?
C23 C24 1.366(9) . ?
C23 C30 1.385(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(9) . ?
C25 C26 1.413(10) . ?
C25 C107 1.516(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.409(10) . ?
C27 C30 1.429(10) . ?
C27 B1 1.546(11) . ?
C28 C29 1.379(11) . ?
C29 B1 1.522(11) . ?
C31 C32 1.395(10) . ?
C31 C36 1.410(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(10) . ?
C33 C34 1.406(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(9) . ?
C36 C37 1.444(10) . ?
C37 C38 1.393(10) . ?
C37 C42 1.390(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(11) . ?
C40 C41 1.370(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.408(10) . ?
C43 C44 1.416(10) . ?
C43 C48 1.407(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.413(9) . ?
C46 C47 1.391(10) . ?
C46 C55 1.517(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(10) . ?
C48 C49 1.448(10) . ?
C49 C50 1.405(10) . ?
C49 C54 1.409(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(11) . ?
C51 C52 1.392(10) . ?
C51 C59 1.543(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(10) . ?
C55 C56 1.527(11) . ?
C55 C57 1.515(10) . ?
C55 C58 1.530(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.509(13) . ?
C59 C61 1.574(14) . ?
C59 C62 1.495(13) . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
C62 H62D 0.9800 . ?
C62 H62E 0.9800 . ?
C62 H62F 0.9800 . ?
C63 C64 1.375(12) . ?
C63 C68 1.421(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.396(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.434(13) . ?
C66 C67 1.380(13) . ?
C66 C75 1.562(14) . ?
C67 H67 0.9500 . ?
C67 C68 1.410(12) . ?
C68 C69 1.443(12) . ?
C69 C70 1.387(11) . ?
C69 C74 1.399(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(12) . ?
C71 C72 1.419(11) . ?
C71 C79 1.54(4) . ?
C71 C79A 1.59(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.350(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.394(11) . ?
C75 C76 1.628(18) . ?
C75 C77 1.481(14) . ?
C75 C78 1.483(16) . ?
C76 H76D 0.9800 . ?
C76 H76E 0.9800 . ?
C76 H76F 0.9800 . ?
C77 H77D 0.9800 . ?
C77 H77E 0.9800 . ?
C77 H77F 0.9800 . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
C79 C80 1.551(18) . ?
C79 C81 1.577(19) . ?
C79 C82 1.573(19) . ?
C80 H80D 0.9800 . ?
C80 H80E 0.9800 . ?
C80 H80F 0.9800 . ?
C81 H81D 0.9800 . ?
C81 H81E 0.9800 . ?
C81 H81F 0.9800 . ?
C82 H82D 0.9800 . ?
C82 H82E 0.9800 . ?
C82 H82F 0.9800 . ?
C81A H81G 0.9800 . ?
C81A H81H 0.9800 . ?
C81A H81I 0.9800 . ?
C81A C79A 1.581(19) . ?
C80A H80G 0.9800 . ?
C80A H80H 0.9800 . ?
C80A H80I 0.9800 . ?
C80A C79A 1.560(19) . ?
C82A H82G 0.9800 . ?
C82A H82H 0.9800 . ?
C82A H82I 0.9800 . ?
C82A C79A 1.555(19) . ?
C83 C84 1.334(14) . ?
C83 C88 1.451(15) . ?
C84 H84 0.9500 . ?
C84 C85 1.405(15) . ?
C85 H85 0.9500 . ?
C85 C86 1.415(14) . ?
C86 C87 1.319(14) . ?
C86 C95 1.513(13) . ?
C87 H87 0.9500 . ?
C87 C88 1.375(15) . ?
C88 C89 1.389(15) . ?
C89 C90 1.431(14) . ?
C89 C94 1.389(14) . ?
C90 H90 0.9500 . ?
C90 C91 1.387(15) . ?
C91 C92 1.319(15) . ?
C91 C99 1.529(13) . ?
C92 H92 0.9500 . ?
C92 C93 1.440(14) . ?
C93 H93 0.9500 . ?
C93 C94 1.399(14) . ?
C95 C96 1.558(13) . ?
C95 C97 1.568(13) . ?
C95 C98 1.542(12) . ?
C96 H96G 0.9800 . ?
C96 H96H 0.9800 . ?
C96 H96I 0.9800 . ?
C97 H97G 0.9800 . ?
C97 H97H 0.9800 . ?
C97 H97I 0.9800 . ?
C98 H98G 0.9800 . ?
C98 H98H 0.9800 . ?
C98 H98I 0.9800 . ?
C99 C100 1.594(13) . ?
C99 C101 1.471(13) . ?
C99 C102 1.597(12) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 C104 1.594(11) . ?
C103 C105 1.555(11) . ?
C103 C106 1.474(11) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 C108 1.542(10) . ?
C107 C109 1.557(10) . ?
C107 C110 1.544(10) . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10X 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C201 C202 1.431(10) . ?
C201 C206 1.417(10) . ?
C201 B201 1.609(11) . ?
C202 C203 1.401(9) . ?
C203 H203 0.9500 . ?
C203 C204 1.346(10) . ?
C204 H204 0.9500 . ?
C204 C205 1.372(10) . ?
C205 H205 0.9500 . ?
C205 C206 1.417(9) . ?
C207 C208 1.429(10) . ?
C207 C212 1.437(10) . ?
C208 H208 0.9500 . ?
C208 C209 1.378(10) . ?
C209 C210 1.391(10) . ?
C210 H210 0.9500 . ?
C210 C211 1.379(9) . ?
C211 H211 0.9500 . ?
C211 C212 1.359(10) . ?
C212 C213 1.448(10) . ?
C213 C214 1.397(9) . ?
C213 C228 1.379(10) . ?
C214 H214 0.9500 . ?
C214 C215 1.342(9) . ?
C215 H215 0.9500 . ?
C215 C216 1.407(10) . ?
C216 C229 1.438(9) . ?
C217 C218 1.415(10) . ?
C217 C222 1.360(10) . ?
C218 H218 0.9500 . ?
C218 C219 1.368(9) . ?
C219 H219 0.9500 . ?
C219 C220 1.381(10) . ?
C220 C221 1.369(10) . ?
C220 C303 1.541(10) . ?
C221 H221 0.9500 . ?
C221 C222 1.403(9) . ?
C222 C223 1.472(10) . ?
C223 C224 1.378(10) . ?
C223 C230 1.413(9) . ?
C224 H224 0.9500 . ?
C224 C225 1.422(9) . ?
C225 C226 1.388(9) . ?
C225 C307 1.527(11) . ?
C226 H226 0.9500 . ?
C226 C227 1.416(10) . ?
C227 C230 1.441(9) . ?
C227 B201 1.549(11) . ?
C228 C229 1.390(10) . ?
C229 B201 1.504(11) . ?
C231 C232 1.370(9) . ?
C231 C236 1.401(10) . ?
C232 H232 0.9500 . ?
C232 C233 1.386(9) . ?
C233 C234 1.407(9) . ?
C234 H234 0.9500 . ?
C234 C235 1.381(9) . ?
C235 H235 0.9500 . ?
C235 C236 1.407(10) . ?
C236 C237 1.431(10) . ?
C237 C238 1.402(10) . ?
C237 C242 1.398(10) . ?
C238 H238 0.9500 . ?
C238 C239 1.325(9) . ?
C239 H239 0.9500 . ?
C239 C240 1.378(11) . ?
C240 C241 1.404(11) . ?
C241 H241 0.9500 . ?
C241 C242 1.375(9) . ?
C243 C244 1.401(10) . ?
C243 C248 1.416(9) . ?
C244 H244 0.9500 . ?
C244 C245 1.390(10) . ?
C245 H245 0.9500 . ?
C245 C246 1.400(10) . ?
C246 C247 1.391(10) . ?
C246 C255 1.520(11) . ?
C247 H247 0.9500 . ?
C247 C248 1.398(10) . ?
C248 C249 1.450(10) . ?
C249 C250 1.385(9) . ?
C249 C254 1.379(9) . ?
C250 H250 0.9500 . ?
C250 C251 1.418(10) . ?
C251 C252 1.380(10) . ?
C251 C259 1.519(10) . ?
C252 H252 0.9500 . ?
C252 C253 1.382(9) . ?
C253 H253 0.9500 . ?
C253 C254 1.401(9) . ?
C255 C256 1.542(12) . ?
C255 C257 1.516(11) . ?
C255 C258 1.506(12) . ?
C256 H25A 0.9800 . ?
C256 H25B 0.9800 . ?
C256 H25C 0.9800 . ?
C257 H25D 0.9800 . ?
C257 H25E 0.9800 . ?
C257 H25F 0.9800 . ?
C258 H25G 0.9800 . ?
C258 H25H 0.9800 . ?
C258 H25I 0.9800 . ?
C259 C260 1.528(13) . ?
C259 C261 1.566(12) . ?
C259 C262 1.529(12) . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
C261 H26F 0.9800 . ?
C262 H26G 0.9800 . ?
C262 H26H 0.9800 . ?
C262 H26I 0.9800 . ?
C263 C264 1.399(10) . ?
C263 C268 1.413(10) . ?
C264 H264 0.9500 . ?
C264 C265 1.376(10) . ?
C265 H265 0.9500 . ?
C265 C266 1.409(11) . ?
C266 C267 1.394(11) . ?
C266 C275 1.511(12) . ?
C267 H267 0.9500 . ?
C267 C268 1.398(11) . ?
C268 C269 1.467(11) . ?
C269 C270 1.416(11) . ?
C269 C274 1.379(11) . ?
C270 H270 0.9500 . ?
C270 C271 1.378(11) . ?
C271 C272 1.393(11) . ?
C271 C279 1.550(16) . ?
C271 C79B 1.64(2) . ?
C272 H272 0.9500 . ?
C272 C273 1.412(11) . ?
C273 H273 0.9500 . ?
C273 C274 1.372(11) . ?
C275 C276 1.599(16) . ?
C275 C277 1.499(15) . ?
C275 C278 1.558(13) . ?
C276 H27A 0.9800 . ?
C276 H27B 0.9800 . ?
C276 H27C 0.9800 . ?
C277 H27D 0.9800 . ?
C277 H27E 0.9800 . ?
C277 H27F 0.9800 . ?
C278 H27G 0.9800 . ?
C278 H27H 0.9800 . ?
C278 H27I 0.9800 . ?
C279 C280 1.532(10) . ?
C279 C281 1.533(10) . ?
C279 C282 1.513(9) . ?
C280 H28A 0.9800 . ?
C280 H28B 0.9800 . ?
C280 H28C 0.9800 . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C281 H28F 0.9800 . ?
C282 H28G 0.9800 . ?
C282 H28H 0.9800 . ?
C282 H28I 0.9800 . ?
C79B C80B 1.519(10) . ?
C79B C81B 1.525(10) . ?
C79B C82B 1.524(10) . ?
C80B H80J 0.9800 . ?
C80B H80K 0.9800 . ?
C80B H80L 0.9800 . ?
C81B H81J 0.9800 . ?
C81B H81K 0.9800 . ?
C81B H81L 0.9800 . ?
C82B H82J 0.9800 . ?
C82B H82K 0.9800 . ?
C82B H82L 0.9800 . ?
C283 C284 1.373(11) . ?
C283 C288 1.389(10) . ?
C284 H284 0.9500 . ?
C284 C285 1.420(12) . ?
C285 H285 0.9500 . ?
C285 C286 1.409(12) . ?
C286 C287 1.354(11) . ?
C286 C295 1.619(12) . ?
C287 H287 0.9500 . ?
C287 C288 1.427(10) . ?
C288 C289 1.470(10) . ?
C289 C290 1.357(10) . ?
C289 C294 1.402(10) . ?
C290 H290 0.9500 . ?
C290 C291 1.413(11) . ?
C291 C292 1.396(11) . ?
C291 C299 1.549(13) . ?
C292 H292 0.9500 . ?
C292 C293 1.355(11) . ?
C293 H293 0.9500 . ?
C293 C294 1.391(11) . ?
C295 C296 1.526(13) . ?
C295 C297 1.493(13) . ?
C295 C298 1.622(13) . ?
C296 H29A 0.9800 . ?
C296 H29B 0.9800 . ?
C296 H29C 0.9800 . ?
C297 H29D 0.9800 . ?
C297 H29E 0.9800 . ?
C297 H29F 0.9800 . ?
C298 H29G 0.9800 . ?
C298 H29H 0.9800 . ?
C298 H29I 0.9800 . ?
C299 C300 1.509(17) . ?
C299 C301 1.509(15) . ?
C299 C302 1.569(14) . ?
C300 H30A 0.9800 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
C302 H30G 0.9800 . ?
C302 H30H 0.9800 . ?
C302 H30I 0.9800 . ?
C303 C304 1.533(10) . ?
C303 C305 1.560(10) . ?
C303 C306 1.541(10) . ?
C304 H30J 0.9800 . ?
C304 H30K 0.9800 . ?
C304 H30L 0.9800 . ?
C305 H30M 0.9800 . ?
C305 H30N 0.9800 . ?
C305 H30O 0.9800 . ?
C306 H30P 0.9800 . ?
C306 H30Q 0.9800 . ?
C306 H30R 0.9800 . ?
C307 C308 1.549(10) . ?
C307 C309 1.495(10) . ?
C307 C310 1.532(11) . ?
C308 H30S 0.9800 . ?
C308 H30T 0.9800 . ?
C308 H30U 0.9800 . ?
C309 H30V 0.9800 . ?
C309 H30W 0.9800 . ?
C309 H30X 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C401 C402 1.399(9) . ?
C401 C406 1.443(9) . ?
C401 B401 1.581(10) . ?
C402 C403 1.413(9) . ?
C403 H403 0.9500 . ?
C403 C404 1.386(9) . ?
C404 H404 0.9500 . ?
C404 C405 1.385(9) . ?
C405 H405 0.9500 . ?
C405 C406 1.410(9) . ?
C407 C408 1.399(10) . ?
C407 C412 1.427(10) . ?
C408 H408 0.9500 . ?
C408 C409 1.404(10) . ?
C409 C410 1.402(10) . ?
C410 H410 0.9500 . ?
C410 C411 1.374(10) . ?
C411 H411 0.9500 . ?
C411 C412 1.392(9) . ?
C412 C413 1.440(9) . ?
C413 C414 1.398(9) . ?
C413 C428 1.371(9) . ?
C414 H414 0.9500 . ?
C414 C415 1.375(9) . ?
C415 H415 0.9500 . ?
C415 C416 1.414(9) . ?
C416 C429 1.420(9) . ?
C417 C418 1.370(9) . ?
C417 C422 1.402(9) . ?
C418 H418 0.9500 . ?
C418 C419 1.382(9) . ?
C419 H419 0.9500 . ?
C419 C420 1.387(9) . ?
C420 C421 1.409(9) . ?
C420 C503 1.519(9) . ?
C421 H421 0.9500 . ?
C421 C422 1.415(9) . ?
C422 C423 1.427(10) . ?
C423 C424 1.381(9) . ?
C423 C430 1.415(9) . ?
C424 H424 0.9500 . ?
C424 C425 1.402(10) . ?
C425 C426 1.391(9) . ?
C425 C507 1.541(10) . ?
C426 H426 0.9500 . ?
C426 C427 1.407(9) . ?
C427 C430 1.412(9) . ?
C427 B401 1.566(10) . ?
C428 C429 1.411(9) . ?
C429 B401 1.517(11) . ?
C431 C432 1.382(10) . ?
C431 C436 1.405(10) . ?
C432 H432 0.9500 . ?
C432 C433 1.383(10) . ?
C433 C434 1.392(10) . ?
C434 H434 0.9500 . ?
C434 C435 1.369(10) . ?
C435 H435 0.9500 . ?
C435 C436 1.407(11) . ?
C436 C437 1.435(12) . ?
C437 C438 1.445(11) . ?
C437 C442 1.394(11) . ?
C438 H438 0.9500 . ?
C438 C439 1.390(12) . ?
C439 H439 0.9500 . ?
C439 C440 1.384(11) . ?
C440 C441 1.408(11) . ?
C441 H441 0.9500 . ?
C441 C442 1.402(11) . ?
C443 C444 1.400(10) . ?
C443 C448 1.367(11) . ?
C444 H444 0.9500 . ?
C444 C445 1.381(10) . ?
C445 H445 0.9500 . ?
C445 C446 1.377(11) . ?
C446 C447 1.396(10) . ?
C446 C455 1.513(11) . ?
C447 H447 0.9500 . ?
C447 C448 1.412(10) . ?
C448 C449 1.451(10) . ?
C449 C450 1.406(11) . ?
C449 C454 1.375(10) . ?
C450 H450 0.9500 . ?
C450 C451 1.397(10) . ?
C451 C452 1.380(11) . ?
C451 C459 1.531(11) . ?
C452 H452 0.9500 . ?
C452 C453 1.398(11) . ?
C453 H453 0.9500 . ?
C453 C454 1.414(10) . ?
C455 C456 1.527(12) . ?
C455 C457 1.556(12) . ?
C455 C458 1.544(10) . ?
C456 H45A 0.9800 . ?
C456 H45B 0.9800 . ?
C456 H45C 0.9800 . ?
C457 H45D 0.9800 . ?
C457 H45E 0.9800 . ?
C457 H45F 0.9800 . ?
C458 H45G 0.9800 . ?
C458 H45H 0.9800 . ?
C458 H45I 0.9800 . ?
C459 C460 1.437(18) . ?
C459 C461 1.631(17) . ?
C459 C462 1.521(9) . ?
C459 C60C 1.582(18) . ?
C459 C61C 1.493(18) . ?
C459 C62C 1.522(19) . ?
C460 H46A 0.9800 . ?
C460 H46B 0.9800 . ?
C460 H46C 0.9800 . ?
C461 H46D 0.9800 . ?
C461 H46E 0.9800 . ?
C461 H46F 0.9800 . ?
C462 H46G 0.9800 . ?
C462 H46H 0.9800 . ?
C462 H46I 0.9800 . ?
C463 C464 1.401(13) . ?
C463 C468 1.410(12) . ?
C464 H464 0.9500 . ?
C464 C465 1.416(13) . ?
C465 H465 0.9500 . ?
C465 C466 1.389(12) . ?
C466 C467 1.383(13) . ?
C466 C475 1.535(9) . ?
C467 H467 0.9500 . ?
C467 C468 1.398(13) . ?
C468 C469 1.475(13) . ?
C469 C470 1.390(12) . ?
C469 C474 1.418(13) . ?
C470 H470 0.9500 . ?
C470 C471 1.391(14) . ?
C471 C472 1.422(14) . ?
C471 C479 1.535(9) . ?
C472 H472 0.9500 . ?
C472 C473 1.422(13) . ?
C473 H473 0.9500 . ?
C473 C474 1.405(13) . ?
C475 C476 1.535(9) . ?
C475 C477 1.545(9) . ?
C475 C478 1.546(9) . ?
C476 H47A 0.9800 . ?
C476 H47B 0.9800 . ?
C476 H47C 0.9800 . ?
C477 H47D 0.9800 . ?
C477 H47E 0.9800 . ?
C477 H47F 0.9800 . ?
C478 H47G 0.9800 . ?
C478 H47H 0.9800 . ?
C478 H47I 0.9800 . ?
C479 C480 1.540(9) . ?
C479 C481 1.538(9) . ?
C479 C482 1.520(9) . ?
C480 H48A 0.9800 . ?
C480 H48B 0.9800 . ?
C480 H48C 0.9800 . ?
C481 H48D 0.9800 . ?
C481 H48E 0.9800 . ?
C481 H48F 0.9800 . ?
C482 H48G 0.9800 . ?
C482 H48H 0.9800 . ?
C482 H48I 0.9800 . ?
C483 C484 1.396(10) . ?
C483 C488 1.401(10) . ?
C484 H484 0.9500 . ?
C484 C485 1.387(10) . ?
C485 H485 0.9500 . ?
C485 C486 1.394(10) . ?
C486 C487 1.390(10) . ?
C486 C495 1.537(10) . ?
C487 H487 0.9500 . ?
C487 C488 1.394(10) . ?
C488 C489 1.464(10) . ?
C60C H60A 0.9800 . ?
C60C H60B 0.9800 . ?
C60C H60C 0.9800 . ?
C61C H61A 0.9800 . ?
C61C H61B 0.9800 . ?
C61C H61C 0.9800 . ?
C62C H62A 0.9800 . ?
C62C H62B 0.9800 . ?
C62C H62C 0.9800 . ?
C63C C64C 1.40(2) . ?
C63C C68C 1.40(2) . ?
C64C H64C 0.9500 . ?
C64C C65C 1.39(2) . ?
C65C H65C 0.9500 . ?
C65C C66C 1.39(2) . ?
C66C C67C 1.39(2) . ?
C66C C75C 1.529(11) . ?
C67C H67C 0.9500 . ?
C67C C68C 1.40(2) . ?
C68C C69C 1.45(2) . ?
C69C C70C 1.40(2) . ?
C69C C74C 1.40(2) . ?
C70C H70C 0.9500 . ?
C70C C71C 1.39(2) . ?
C71C C72C 1.40(2) . ?
C71C C79C 1.533(11) . ?
C72C H72C 0.9500 . ?
C72C C73C 1.40(2) . ?
C73C H73C 0.9500 . ?
C73C C74C 1.39(2) . ?
C75C C76C 1.532(11) . ?
C75C C77C 1.531(11) . ?
C75C C78C 1.532(11) . ?
C76C H76A 0.9800 . ?
C76C H76B 0.9800 . ?
C76C H76C 0.9800 . ?
C77C H77A 0.9800 . ?
C77C H77B 0.9800 . ?
C77C H77C 0.9800 . ?
C78C H78A 0.9800 . ?
C78C H78B 0.9800 . ?
C78C H78C 0.9800 . ?
C79C C80C 1.530(11) . ?
C79C C81C 1.532(11) . ?
C79C C82C 1.531(11) . ?
C80C H80A 0.9800 . ?
C80C H80B 0.9800 . ?
C80C H80C 0.9800 . ?
C81C H81A 0.9800 . ?
C81C H81B 0.9800 . ?
C81C H81C 0.9800 . ?
C82C H82A 0.9800 . ?
C82C H82B 0.9800 . ?
C82C H82C 0.9800 . ?
C83C C84C 1.394(10) . ?
C83C C88C 1.400(10) . ?
C84C H84C 0.9500 . ?
C84C C85C 1.388(10) . ?
C85C H85C 0.9500 . ?
C85C C86C 1.395(10) . ?
C86C C87C 1.392(10) . ?
C86C C95C 1.533(10) . ?
C87C H87C 0.9500 . ?
C87C C88C 1.393(10) . ?
C88C C489 1.462(10) . ?
C489 C490 1.403(10) . ?
C489 C494 1.394(10) . ?
C489 C90C 1.403(10) . ?
C489 C94C 1.395(10) . ?
C490 H490 0.9500 . ?
C490 C491 1.396(10) . ?
C491 C492 1.399(10) . ?
C491 C499 1.536(10) . ?
C492 H492 0.9500 . ?
C492 C493 1.395(10) . ?
C493 H493 0.9500 . ?
C493 C494 1.391(10) . ?
C495 C496 1.532(7) . ?
C495 C497 1.531(7) . ?
C495 C498 1.532(7) . ?
C496 H49A 0.9800 . ?
C496 H49B 0.9800 . ?
C496 H49C 0.9800 . ?
C497 H49D 0.9800 . ?
C497 H49E 0.9800 . ?
C497 H49F 0.9800 . ?
C498 H49G 0.9800 . ?
C498 H49H 0.9800 . ?
C498 H49I 0.9800 . ?
C499 C500 1.533(10) . ?
C499 C501 1.536(10) . ?
C499 C502 1.539(10) . ?
C500 H50A 0.9800 . ?
C500 H50B 0.9800 . ?
C500 H50C 0.9800 . ?
C501 H50D 0.9800 . ?
C501 H50E 0.9800 . ?
C501 H50F 0.9800 . ?
C502 H50G 0.9800 . ?
C502 H50H 0.9800 . ?
C502 H50I 0.9800 . ?
C90C H90C 0.9500 . ?
C90C C91C 1.396(10) . ?
C91C C92C 1.398(10) . ?
C91C C99C 1.534(10) . ?
C92C H92C 0.9500 . ?
C92C C93C 1.394(10) . ?
C93C H93C 0.9500 . ?
C93C C94C 1.391(10) . ?
C95C C96C 1.536(10) . ?
C95C C97C 1.534(10) . ?
C95C C98C 1.536(10) . ?
C96C H96A 0.9800 . ?
C96C H96B 0.9800 . ?
C96C H96C 0.9800 . ?
C97C H97A 0.9800 . ?
C97C H97B 0.9800 . ?
C97C H97C 0.9800 . ?
C98C H98A 0.9800 . ?
C98C H98B 0.9800 . ?
C98C H98C 0.9800 . ?
C99C C00C 1.530(10) . ?
C99C C01C 1.536(10) . ?
C99C C02C 1.539(10) . ?
C00C H00A 0.9800 . ?
C00C H00B 0.9800 . ?
C00C H00C 0.9800 . ?
C01C H01A 0.9800 . ?
C01C H01B 0.9800 . ?
C01C H01C 0.9800 . ?
C02C H02A 0.9800 . ?
C02C H02B 0.9800 . ?
C02C H02C 0.9800 . ?
C503 C504 1.595(10) . ?
C503 C505 1.510(11) . ?
C503 C506 1.483(10) . ?
C504 H50J 0.9800 . ?
C504 H50K 0.9800 . ?
C504 H50L 0.9800 . ?
C505 H50M 0.9800 . ?
C505 H50N 0.9800 . ?
C505 H50O 0.9800 . ?
C506 H50P 0.9800 . ?
C506 H50Q 0.9800 . ?
C506 H50R 0.9800 . ?
C507 C508 1.569(10) . ?
C507 C509 1.534(11) . ?
C507 C510 1.556(11) . ?
C508 H50S 0.9800 . ?
C508 H50T 0.9800 . ?
C508 H50U 0.9800 . ?
C509 H50V 0.9800 . ?
C509 H50W 0.9800 . ?
C509 H50X 0.9800 . ?
C510 H51A 0.9800 . ?
C510 H51B 0.9800 . ?
C510 H51C 0.9800 . ?
C601 C602 1.429(9) . ?
C601 C606 1.422(9) . ?
C601 B601 1.583(10) . ?
C602 C603 1.381(9) . ?
C603 H603 0.9500 . ?
C603 C604 1.388(9) . ?
C604 H604 0.9500 . ?
C604 C605 1.382(9) . ?
C605 H605 0.9500 . ?
C605 C606 1.414(9) . ?
C607 C608 1.407(9) . ?
C607 C612 1.410(9) . ?
C608 H608 0.9500 . ?
C608 C609 1.382(9) . ?
C609 C610 1.398(10) . ?
C610 H610 0.9500 . ?
C610 C611 1.391(10) . ?
C611 H611 0.9500 . ?
C611 C612 1.383(10) . ?
C612 C613 1.475(9) . ?
C613 C614 1.383(10) . ?
C613 C628 1.389(9) . ?
C614 H614 0.9500 . ?
C614 C615 1.382(9) . ?
C615 H615 0.9500 . ?
C615 C616 1.423(9) . ?
C616 C629 1.431(9) . ?
C617 C618 1.380(9) . ?
C617 C622 1.388(9) . ?
C618 H618 0.9500 . ?
C618 C619 1.387(9) . ?
C619 H619 0.9500 . ?
C619 C620 1.401(9) . ?
C620 C621 1.410(10) . ?
C620 C703 1.532(10) . ?
C621 H621 0.9500 . ?
C621 C622 1.389(9) . ?
C622 C623 1.441(9) . ?
C623 C624 1.411(9) . ?
C623 C630 1.405(9) . ?
C624 H624 0.9500 . ?
C624 C625 1.398(10) . ?
C625 C626 1.384(9) . ?
C625 C707 1.538(10) . ?
C626 H626 0.9500 . ?
C626 C627 1.414(9) . ?
C627 C630 1.409(9) . ?
C627 B601 1.538(11) . ?
C628 C629 1.384(9) . ?
C629 B601 1.512(10) . ?
C631 C632 1.389(9) . ?
C631 C636 1.424(9) . ?
C632 H632 0.9500 . ?
C632 C633 1.368(9) . ?
C633 C634 1.413(9) . ?
C634 H634 0.9500 . ?
C634 C635 1.366(9) . ?
C635 H635 0.9500 . ?
C635 C636 1.378(9) . ?
C636 C637 1.420(9) . ?
C637 C638 1.397(9) . ?
C637 C642 1.408(9) . ?
C638 H638 0.9500 . ?
C638 C639 1.388(10) . ?
C639 H639 0.9500 . ?
C639 C640 1.387(10) . ?
C640 C641 1.403(10) . ?
C641 H641 0.9500 . ?
C641 C642 1.363(10) . ?
C643 C644 1.404(9) . ?
C643 C648 1.377(9) . ?
C644 H644 0.9500 . ?
C644 C645 1.402(9) . ?
C645 H645 0.9500 . ?
C645 C646 1.393(10) . ?
C646 C647 1.389(9) . ?
C646 C655 1.537(10) . ?
C647 H647 0.9500 . ?
C647 C648 1.384(9) . ?
C648 C649 1.481(10) . ?
C649 C650 1.364(9) . ?
C649 C654 1.434(9) . ?
C650 H650 0.9500 . ?
C650 C651 1.404(10) . ?
C651 C652 1.402(9) . ?
C651 C659 1.526(11) . ?
C652 H652 0.9500 . ?
C652 C653 1.358(9) . ?
C653 H653 0.9500 . ?
C653 C654 1.424(10) . ?
C655 C656 1.536(12) . ?
C655 C657 1.536(11) . ?
C655 C658 1.526(11) . ?
C656 H65A 0.9800 . ?
C656 H65B 0.9800 . ?
C656 H65D 0.9800 . ?
C657 H65E 0.9800 . ?
C657 H65F 0.9800 . ?
C657 H65G 0.9800 . ?
C658 H65H 0.9800 . ?
C658 H65I 0.9800 . ?
C658 H65J 0.9800 . ?
C659 C660 1.544(11) . ?
C659 C661 1.515(10) . ?
C659 C662 1.520(10) . ?
C660 H66A 0.9800 . ?
C660 H66B 0.9800 . ?
C660 H66C 0.9800 . ?
C661 H66D 0.9800 . ?
C661 H66E 0.9800 . ?
C661 H66F 0.9800 . ?
C662 H66G 0.9800 . ?
C662 H66H 0.9800 . ?
C662 H66I 0.9800 . ?
C663 C664 1.414(11) . ?
C663 C668 1.384(11) . ?
C664 H664 0.9500 . ?
C664 C665 1.404(12) . ?
C665 H665 0.9500 . ?
C665 C666 1.375(12) . ?
C666 C667 1.390(11) . ?
C666 C675 1.553(12) . ?
C667 H667 0.9500 . ?
C667 C668 1.409(11) . ?
C668 C669 1.449(11) . ?
C669 C670 1.386(10) . ?
C669 C674 1.384(10) . ?
C670 H670 0.9500 . ?
C670 C671 1.348(10) . ?
C671 C672 1.434(11) . ?
C671 C679 1.522(11) . ?
C672 H672 0.9500 . ?
C672 C673 1.368(10) . ?
C673 H673 0.9500 . ?
C673 C674 1.387(10) . ?
C675 C676 1.523(13) . ?
C675 C677 1.527(13) . ?
C675 C678 1.585(14) . ?
C676 H67A 0.9800 . ?
C676 H67B 0.9800 . ?
C676 H67D 0.9800 . ?
C677 H67E 0.9800 . ?
C677 H67F 0.9800 . ?
C677 H67G 0.9800 . ?
C678 H67H 0.9800 . ?
C678 H67I 0.9800 . ?
C678 H67J 0.9800 . ?
C679 C680 1.554(12) . ?
C679 C681 1.548(11) . ?
C679 C682 1.539(11) . ?
C680 H68A 0.9800 . ?
C680 H68B 0.9800 . ?
C680 H68C 0.9800 . ?
C681 H68D 0.9800 . ?
C681 H68E 0.9800 . ?
C681 H68F 0.9800 . ?
C682 H68G 0.9800 . ?
C682 H68H 0.9800 . ?
C682 H68I 0.9800 . ?
C683 C684 1.393(12) . ?
C683 C688 1.404(11) . ?
C684 H684 0.9500 . ?
C684 C685 1.403(12) . ?
C685 H685 0.9500 . ?
C685 C686 1.421(12) . ?
C686 C687 1.395(12) . ?
C686 C695 1.551(9) . ?
C686 C95D 1.536(10) . ?
C687 H687 0.9500 . ?
C687 C688 1.420(12) . ?
C688 C689 1.427(12) . ?
C689 C690 1.415(13) . ?
C689 C694 1.389(11) . ?
C690 H690 0.9500 . ?
C690 C691 1.397(13) . ?
C691 C692 1.410(12) . ?
C691 C699 1.539(9) . ?
C691 C99D 1.535(10) . ?
C692 H692 0.9500 . ?
C692 C693 1.389(12) . ?
C693 H693 0.9500 . ?
C693 C694 1.404(12) . ?
C695 C696 1.537(9) . ?
C695 C697 1.548(10) . ?
C695 C698 1.531(9) . ?
C696 H69A 0.9800 . ?
C696 H69B 0.9800 . ?
C696 H69C 0.9800 . ?
C697 H69D 0.9800 . ?
C697 H69E 0.9800 . ?
C697 H69F 0.9800 . ?
C698 H69G 0.9800 . ?
C698 H69H 0.9800 . ?
C698 H69I 0.9800 . ?
C699 C700 1.546(9) . ?
C699 C701 1.521(9) . ?
C699 C702 1.541(9) . ?
C700 H70A 0.9800 . ?
C700 H70B 0.9800 . ?
C700 H70D 0.9800 . ?
C701 H70E 0.9800 . ?
C701 H70F 0.9800 . ?
C701 H70G 0.9800 . ?
C702 H70H 0.9800 . ?
C702 H70I 0.9800 . ?
C702 H70J 0.9800 . ?
C95D C96D 1.533(10) . ?
C95D C97D 1.529(10) . ?
C95D C98D 1.535(10) . ?
C96D H96D 0.9800 . ?
C96D H96E 0.9800 . ?
C96D H96F 0.9800 . ?
C97D H97D 0.9800 . ?
C97D H97E 0.9800 . ?
C97D H97F 0.9800 . ?
C98D H98D 0.9800 . ?
C98D H98E 0.9800 . ?
C98D H98F 0.9800 . ?
C99D C00D 1.536(11) . ?
C99D C01D 1.532(10) . ?
C99D C02D 1.532(11) . ?
C00D H00D 0.9800 . ?
C00D H00E 0.9800 . ?
C00D H00F 0.9800 . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C02D H02D 0.9800 . ?
C02D H02E 0.9800 . ?
C02D H02F 0.9800 . ?
C703 C704 1.534(11) . ?
C703 C705 1.537(9) . ?
C703 C706 1.517(9) . ?
C704 H70K 0.9800 . ?
C704 H70L 0.9800 . ?
C704 H70M 0.9800 . ?
C705 H70N 0.9800 . ?
C705 H70O 0.9800 . ?
C705 H70P 0.9800 . ?
C706 H70Q 0.9800 . ?
C706 H70R 0.9800 . ?
C706 H70S 0.9800 . ?
C707 C708 1.505(11) . ?
C707 C709 1.521(12) . ?
C707 C710 1.537(11) . ?
C708 H70T 0.9800 . ?
C708 H70U 0.9800 . ?
C708 H70V 0.9800 . ?
C709 H70W 0.9800 . ?
C709 H70X 0.9800 . ?
C709 H70Y 0.9800 . ?
C710 H71A 0.9800 . ?
C710 H71B 0.9800 . ?
C710 H71C 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
C6 N1 C7 131.8(8) . . ?
C6 N1 C28 122.3(7) . . ?
C7 N1 C28 105.8(7) . . ?
C16 N2 C17 130.6(7) . . ?
C16 N2 C30 121.6(7) . . ?
C30 N2 C17 106.1(7) . . ?
C31 N3 C2 128.0(6) . . ?
C42 N3 C2 120.6(6) . . ?
C42 N3 C31 107.3(6) . . ?
C33 N4 C54 123.8(7) . . ?
C43 N4 C33 126.7(6) . . ?
C43 N4 C54 106.5(6) . . ?
C63 N5 C40 125.7(8) . . ?
C74 N5 C40 125.0(7) . . ?
C74 N5 C63 108.5(7) . . ?
C9 N6 C94 124.5(9) . . ?
C83 N6 C9 126.7(8) . . ?
C83 N6 C94 103.5(9) . . ?
C206 N201 C228 119.9(7) . . ?
C207 N201 C206 132.2(6) . . ?
C207 N201 C228 107.4(6) . . ?
C216 N202 C217 132.0(7) . . ?
C230 N202 C216 122.8(6) . . ?
C230 N202 C217 105.1(6) . . ?
C231 N203 C202 123.5(7) . . ?
C242 N203 C202 125.6(6) . . ?
C242 N203 C231 108.4(7) . . ?
C243 N204 C233 126.9(6) . . ?
C254 N204 C233 125.5(6) . . ?
C254 N204 C243 107.6(6) . . ?
C263 N205 C240 125.4(6) . . ?
C263 N205 C274 108.1(6) . . ?
C274 N205 C240 126.0(7) . . ?
C283 N206 C209 126.8(6) . . ?
C294 N206 C209 125.6(6) . . ?
C294 N206 C283 107.6(6) . . ?
C406 N401 C428 120.5(6) . . ?
C407 N401 C406 132.6(6) . . ?
C407 N401 C428 106.6(6) . . ?
C416 N402 C417 130.1(6) . . ?
C430 N402 C416 121.3(6) . . ?
C430 N402 C417 108.0(6) . . ?
C402 N403 C431 128.7(7) . . ?
C442 N403 C402 123.0(7) . . ?
C442 N403 C431 106.3(7) . . ?
C433 N404 C443 126.7(7) . . ?
C454 N404 C433 125.8(7) . . ?
C454 N404 C443 104.0(7) . . ?
C483 N406 C409 122.6(19) . . ?
C483 N406 C494 108.0(18) . . ?
C83C N406 C409 127.0(18) . . ?
C83C N406 C94C 106.6(18) . . ?
C494 N406 C409 125.8(9) . . ?
C94C N406 C409 122.7(11) . . ?
C607 N601 C606 131.5(6) . . ?
C628 N601 C606 119.9(6) . . ?
C628 N601 C607 108.3(6) . . ?
C616 N602 C617 132.1(6) . . ?
C616 N602 C630 120.9(6) . . ?
C630 N602 C617 106.9(5) . . ?
C602 N603 C642 124.3(6) . . ?
C631 N603 C602 125.7(6) . . ?
C631 N603 C642 108.5(6) . . ?
C643 N604 C633 127.6(6) . . ?
C654 N604 C633 124.3(6) . . ?
C654 N604 C643 107.5(6) . . ?
C640 N605 C674 125.9(7) . . ?
C663 N605 C640 128.3(7) . . ?
C663 N605 C674 105.8(6) . . ?
C683 N606 C609 128.5(8) . . ?
C694 N606 C609 123.9(7) . . ?
C694 N606 C683 107.4(7) . . ?
C463 N405 C440 127.3(9) . . ?
C474 N405 C440 124.4(11) . . ?
C474 N405 C463 106.7(11) . . ?
C440 N5C C63C 108(4) . . ?
C440 N5C C74C 136(5) . . ?
C74C N5C C63C 102(5) . . ?
C2 C1 B1 126.1(8) . . ?
C6 C1 C2 115.3(8) . . ?
C6 C1 B1 118.4(7) . . ?
C1 C2 N3 122.6(8) . . ?
C3 C2 N3 114.4(7) . . ?
C3 C2 C1 123.0(8) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(8) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(8) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C1 120.4(8) . . ?
N1 C6 C5 118.1(8) . . ?
C1 C6 C5 121.4(8) . . ?
C8 C7 N1 130.8(9) . . ?
C12 C7 N1 109.2(8) . . ?
C12 C7 C8 119.5(9) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(10) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 N6 118.8(11) . . ?
C10 C9 N6 119.1(11) . . ?
C10 C9 C8 122.1(11) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(10) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.3(10) . . ?
C12 C11 H11 120.8 . . ?
C7 C12 C11 119.4(10) . . ?
C7 C12 C13 106.5(8) . . ?
C11 C12 C13 134.1(10) . . ?
C14 C13 C12 135.2(9) . . ?
C28 C13 C12 108.7(8) . . ?
C28 C13 C14 115.7(9) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(8) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(8) . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 124.0(8) . . ?
N2 C16 C29 115.5(7) . . ?
C15 C16 C29 120.4(8) . . ?
C18 C17 N2 129.3(8) . . ?
C18 C17 C22 122.1(8) . . ?
C22 C17 N2 108.6(7) . . ?
C17 C18 H18 121.4 . . ?
C17 C18 C19 117.1(8) . . ?
C19 C18 H18 121.4 . . ?
C18 C19 H19 118.5 . . ?
C18 C19 C20 122.9(7) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C103 120.8(7) . . ?
C21 C20 C19 117.3(7) . . ?
C21 C20 C103 121.9(8) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(7) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C23 107.9(7) . . ?
C21 C22 C17 119.5(7) . . ?
C21 C22 C23 132.5(8) . . ?
C24 C23 C22 133.7(8) . . ?
C24 C23 C30 118.8(7) . . ?
C30 C23 C22 107.3(7) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.7(7) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 117.0(7) . . ?
C24 C25 C107 121.4(8) . . ?
C26 C25 C107 121.6(7) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 C25 124.5(7) . . ?
C27 C26 H26 117.7 . . ?
C26 C27 C30 112.9(7) . . ?
C26 C27 B1 131.9(7) . . ?
C30 C27 B1 115.1(7) . . ?
C13 C28 N1 109.6(8) . . ?
C13 C28 C29 129.0(9) . . ?
C29 C28 N1 121.1(8) . . ?
C16 C29 B1 125.2(8) . . ?
C28 C29 C16 113.6(8) . . ?
C28 C29 B1 120.7(8) . . ?
C23 C30 N2 110.0(7) . . ?
C23 C30 C27 124.5(7) . . ?
C27 C30 N2 125.3(8) . . ?
C32 C31 N3 128.6(8) . . ?
C32 C31 C36 123.3(7) . . ?
C36 C31 N3 108.0(6) . . ?
C31 C32 H32 121.5 . . ?
C33 C32 C31 117.0(8) . . ?
C33 C32 H32 121.5 . . ?
C32 C33 N4 119.8(8) . . ?
C32 C33 C34 121.7(7) . . ?
C34 C33 N4 118.5(7) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(8) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C37 107.4(7) . . ?
C35 C36 C31 118.1(7) . . ?
C35 C36 C37 134.5(9) . . ?
C38 C37 C36 134.2(8) . . ?
C42 C37 C36 106.1(7) . . ?
C42 C37 C38 119.7(7) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(8) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(8) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 N5 121.0(8) . . ?
C41 C40 N5 117.7(8) . . ?
C41 C40 C39 121.1(8) . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.5(8) . . ?
C42 C41 H41 120.7 . . ?
N3 C42 C37 111.0(7) . . ?
N3 C42 C41 128.1(8) . . ?
C37 C42 C41 120.8(7) . . ?
N4 C43 C44 129.6(7) . . ?
N4 C43 C48 111.7(7) . . ?
C48 C43 C44 118.3(8) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(7) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.3(7) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C55 118.6(7) . . ?
C47 C46 C45 118.0(7) . . ?
C47 C46 C55 123.3(7) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.5(7) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C49 105.1(7) . . ?
C47 C48 C43 122.0(7) . . ?
C47 C48 C49 133.0(7) . . ?
C50 C49 C48 133.7(8) . . ?
C50 C49 C54 117.5(7) . . ?
C54 C49 C48 108.8(6) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 C49 122.5(7) . . ?
C51 C50 H50 118.7 . . ?
C50 C51 C52 116.5(7) . . ?
C50 C51 C59 119.8(8) . . ?
C52 C51 C59 123.4(8) . . ?
C51 C52 H52 118.0 . . ?
C51 C52 C53 124.1(8) . . ?
C53 C52 H52 118.0 . . ?
C52 C53 H53 121.4 . . ?
C54 C53 C52 117.2(7) . . ?
C54 C53 H53 121.4 . . ?
C49 C54 N4 107.9(7) . . ?
C53 C54 N4 129.9(7) . . ?
C53 C54 C49 122.2(7) . . ?
C46 C55 C56 111.0(7) . . ?
C46 C55 C58 112.1(7) . . ?
C56 C55 C58 109.1(7) . . ?
C57 C55 C46 108.4(7) . . ?
C57 C55 C56 108.2(7) . . ?
C57 C55 C58 107.9(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C51 C59 C61 107.7(8) . . ?
C60 C59 C51 112.5(9) . . ?
C60 C59 C61 108.0(8) . . ?
C62 C59 C51 110.3(7) . . ?
C62 C59 C60 110.2(10) . . ?
C62 C59 C61 108.0(11) . . ?
C59 C60 H60D 109.5 . . ?
C59 C60 H60E 109.5 . . ?
C59 C60 H60F 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
C59 C61 H61D 109.5 . . ?
C59 C61 H61E 109.5 . . ?
C59 C61 H61F 109.5 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
C59 C62 H62D 109.5 . . ?
C59 C62 H62E 109.5 . . ?
C59 C62 H62F 109.5 . . ?
H62D C62 H62E 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
N5 C63 C68 107.7(9) . . ?
C64 C63 N5 131.3(9) . . ?
C64 C63 C68 121.0(9) . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.3(9) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(10) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C75 117.7(12) . . ?
C67 C66 C65 119.9(9) . . ?
C67 C66 C75 122.3(10) . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(9) . . ?
C68 C67 H67 120.3 . . ?
C63 C68 C69 107.7(8) . . ?
C67 C68 C63 119.7(10) . . ?
C67 C68 C69 132.5(10) . . ?
C70 C69 C68 133.6(8) . . ?
C70 C69 C74 120.5(9) . . ?
C74 C69 C68 105.9(8) . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.7(8) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 C72 116.1(8) . . ?
C70 C71 C79 117.9(12) . . ?
C70 C71 C79A 126.4(12) . . ?
C72 C71 C79 126.1(12) . . ?
C72 C71 C79A 117.4(12) . . ?
C71 C72 H72 117.5 . . ?
C73 C72 C71 125.0(9) . . ?
C73 C72 H72 117.5 . . ?
C72 C73 H73 121.3 . . ?
C72 C73 C74 117.4(8) . . ?
C74 C73 H73 121.3 . . ?
N5 C74 C69 110.1(9) . . ?
N5 C74 C73 129.6(8) . . ?
C73 C74 C69 120.4(9) . . ?
C66 C75 C76 108.9(11) . . ?
C77 C75 C66 111.5(11) . . ?
C77 C75 C76 104.5(13) . . ?
C77 C75 C78 115.9(12) . . ?
C78 C75 C66 108.9(11) . . ?
C78 C75 C76 106.8(12) . . ?
C75 C76 H76D 109.5 . . ?
C75 C76 H76E 109.5 . . ?
C75 C76 H76F 109.5 . . ?
H76D C76 H76E 109.5 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
C75 C77 H77D 109.5 . . ?
C75 C77 H77E 109.5 . . ?
C75 C77 H77F 109.5 . . ?
H77D C77 H77E 109.5 . . ?
H77D C77 H77F 109.5 . . ?
H77E C77 H77F 109.5 . . ?
C75 C78 H78D 109.5 . . ?
C75 C78 H78E 109.5 . . ?
C75 C78 H78F 109.5 . . ?
H78D C78 H78E 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
C71 C79 C80 109(2) . . ?
C71 C79 C81 111(2) . . ?
C71 C79 C82 108(2) . . ?
C80 C79 C81 109(2) . . ?
C80 C79 C82 112(3) . . ?
C82 C79 C81 108(3) . . ?
C79 C80 H80D 109.5 . . ?
C79 C80 H80E 109.5 . . ?
C79 C80 H80F 109.5 . . ?
H80D C80 H80E 109.5 . . ?
H80D C80 H80F 109.5 . . ?
H80E C80 H80F 109.5 . . ?
C79 C81 H81D 109.5 . . ?
C79 C81 H81E 109.5 . . ?
C79 C81 H81F 109.5 . . ?
H81D C81 H81E 109.5 . . ?
H81D C81 H81F 109.5 . . ?
H81E C81 H81F 109.5 . . ?
C79 C82 H82D 109.5 . . ?
C79 C82 H82E 109.5 . . ?
C79 C82 H82F 109.5 . . ?
H82D C82 H82E 109.5 . . ?
H82D C82 H82F 109.5 . . ?
H82E C82 H82F 109.5 . . ?
H81G C81A H81H 109.5 . . ?
H81G C81A H81I 109.5 . . ?
H81H C81A H81I 109.5 . . ?
C79A C81A H81G 109.5 . . ?
C79A C81A H81H 109.5 . . ?
C79A C81A H81I 109.5 . . ?
H80G C80A H80H 109.5 . . ?
H80G C80A H80I 109.5 . . ?
H80H C80A H80I 109.5 . . ?
C79A C80A H80G 109.5 . . ?
C79A C80A H80H 109.5 . . ?
C79A C80A H80I 109.5 . . ?
H82G C82A H82H 109.5 . . ?
H82G C82A H82I 109.5 . . ?
H82H C82A H82I 109.5 . . ?
C79A C82A H82G 109.5 . . ?
C79A C82A H82H 109.5 . . ?
C79A C82A H82I 109.5 . . ?
N6 C83 C88 110.0(10) . . ?
C84 C83 N6 130.0(11) . . ?
C84 C83 C88 119.8(12) . . ?
C83 C84 H84 122.1 . . ?
C83 C84 C85 115.9(11) . . ?
C85 C84 H84 122.1 . . ?
C84 C85 H85 117.5 . . ?
C84 C85 C86 125.0(11) . . ?
C86 C85 H85 117.5 . . ?
C85 C86 C95 120.8(10) . . ?
C87 C86 C85 115.5(12) . . ?
C87 C86 C95 122.5(12) . . ?
C86 C87 H87 118.6 . . ?
C86 C87 C88 122.8(12) . . ?
C88 C87 H87 118.6 . . ?
C87 C88 C83 118.8(11) . . ?
C87 C88 C89 132.2(12) . . ?
C89 C88 C83 108.4(12) . . ?
C88 C89 C90 135.0(12) . . ?
C94 C89 C88 105.9(11) . . ?
C94 C89 C90 119.0(11) . . ?
C89 C90 H90 120.2 . . ?
C91 C90 C89 119.7(12) . . ?
C91 C90 H90 120.2 . . ?
C90 C91 C99 118.2(12) . . ?
C92 C91 C90 117.5(12) . . ?
C92 C91 C99 124.2(13) . . ?
C91 C92 H92 115.8 . . ?
C91 C92 C93 128.4(13) . . ?
C93 C92 H92 115.8 . . ?
C92 C93 H93 124.1 . . ?
C94 C93 C92 111.8(11) . . ?
C94 C93 H93 124.1 . . ?
C89 C94 N6 111.7(10) . . ?
C89 C94 C93 123.4(11) . . ?
C93 C94 N6 124.7(11) . . ?
C86 C95 C96 105.6(11) . . ?
C86 C95 C97 112.5(12) . . ?
C86 C95 C98 110.9(11) . . ?
C96 C95 C97 110.3(12) . . ?
C98 C95 C96 108.2(12) . . ?
C98 C95 C97 109.2(11) . . ?
C95 C96 H96G 109.5 . . ?
C95 C96 H96H 109.5 . . ?
C95 C96 H96I 109.5 . . ?
H96G C96 H96H 109.5 . . ?
H96G C96 H96I 109.5 . . ?
H96H C96 H96I 109.5 . . ?
C95 C97 H97G 109.5 . . ?
C95 C97 H97H 109.5 . . ?
C95 C97 H97I 109.5 . . ?
H97G C97 H97H 109.5 . . ?
H97G C97 H97I 109.5 . . ?
H97H C97 H97I 109.5 . . ?
C95 C98 H98G 109.5 . . ?
C95 C98 H98H 109.5 . . ?
C95 C98 H98I 109.5 . . ?
H98G C98 H98H 109.5 . . ?
H98G C98 H98I 109.5 . . ?
H98H C98 H98I 109.5 . . ?
C91 C99 C100 105.6(11) . . ?
C91 C99 C102 111.7(10) . . ?
C100 C99 C102 107.4(10) . . ?
C101 C99 C91 111.5(11) . . ?
C101 C99 C100 112.4(11) . . ?
C101 C99 C102 108.3(12) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C20 C103 C104 107.3(7) . . ?
C20 C103 C105 111.5(7) . . ?
C105 C103 C104 104.2(7) . . ?
C106 C103 C20 113.4(7) . . ?
C106 C103 C104 106.8(8) . . ?
C106 C103 C105 112.9(8) . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C103 C105 H10M 109.5 . . ?
C103 C105 H10N 109.5 . . ?
C103 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C103 C106 H10P 109.5 . . ?
C103 C106 H10Q 109.5 . . ?
C103 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C25 C107 C108 109.9(6) . . ?
C25 C107 C109 113.3(7) . . ?
C25 C107 C110 109.1(6) . . ?
C108 C107 C109 107.1(6) . . ?
C108 C107 C110 108.8(7) . . ?
C110 C107 C109 108.5(6) . . ?
C107 C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
C107 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C107 C109 H10V 109.5 . . ?
C107 C109 H10W 109.5 . . ?
C107 C109 H10X 109.5 . . ?
H10V C109 H10W 109.5 . . ?
H10V C109 H10X 109.5 . . ?
H10W C109 H10X 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C202 C201 B201 124.7(7) . . ?
C206 C201 C202 117.0(7) . . ?
C206 C201 B201 118.2(7) . . ?
N203 C202 C201 122.8(6) . . ?
C203 C202 N203 118.0(7) . . ?
C203 C202 C201 119.2(8) . . ?
C202 C203 H203 119.3 . . ?
C204 C203 C202 121.5(8) . . ?
C204 C203 H203 119.3 . . ?
C203 C204 H204 119.3 . . ?
C203 C204 C205 121.4(7) . . ?
C205 C204 H204 119.3 . . ?
C204 C205 H205 120.4 . . ?
C204 C205 C206 119.2(7) . . ?
C206 C205 H205 120.4 . . ?
N201 C206 C201 121.8(7) . . ?
N201 C206 C205 118.1(7) . . ?
C205 C206 C201 120.2(7) . . ?
N201 C207 C208 133.2(8) . . ?
N201 C207 C212 109.7(7) . . ?
C208 C207 C212 117.1(8) . . ?
C207 C208 H208 120.8 . . ?
C209 C208 C207 118.4(7) . . ?
C209 C208 H208 120.8 . . ?
C208 C209 N206 119.9(7) . . ?
C208 C209 C210 123.5(7) . . ?
C210 C209 N206 116.6(8) . . ?
C209 C210 H210 120.9 . . ?
C211 C210 C209 118.3(8) . . ?
C211 C210 H210 120.9 . . ?
C210 C211 H211 119.5 . . ?
C212 C211 C210 121.1(8) . . ?
C212 C211 H211 119.5 . . ?
C207 C212 C213 104.9(8) . . ?
C211 C212 C207 121.6(7) . . ?
C211 C212 C213 133.4(8) . . ?
C214 C213 C212 134.5(9) . . ?
C228 C213 C212 108.7(7) . . ?
C228 C213 C214 116.6(7) . . ?
C213 C214 H214 118.8 . . ?
C215 C214 C213 122.5(8) . . ?
C215 C214 H214 118.8 . . ?
C214 C215 H215 120.7 . . ?
C214 C215 C216 118.5(7) . . ?
C216 C215 H215 120.7 . . ?
N202 C216 C215 123.0(7) . . ?
N202 C216 C229 113.6(8) . . ?
C215 C216 C229 123.2(7) . . ?
C218 C217 N202 128.5(8) . . ?
C222 C217 N202 111.0(7) . . ?
C222 C217 C218 120.5(7) . . ?
C217 C218 H218 122.2 . . ?
C219 C218 C217 115.5(7) . . ?
C219 C218 H218 122.2 . . ?
C218 C219 H219 117.1 . . ?
C218 C219 C220 125.8(7) . . ?
C220 C219 H219 117.1 . . ?
C219 C220 C303 121.2(7) . . ?
C221 C220 C219 116.9(7) . . ?
C221 C220 C303 121.8(8) . . ?
C220 C221 H221 120.0 . . ?
C220 C221 C222 120.1(7) . . ?
C222 C221 H221 120.0 . . ?
C217 C222 C221 121.1(7) . . ?
C217 C222 C223 106.8(7) . . ?
C221 C222 C223 132.0(8) . . ?
C224 C223 C222 134.4(7) . . ?
C224 C223 C230 119.5(7) . . ?
C230 C223 C222 105.8(7) . . ?
C223 C224 H224 119.6 . . ?
C223 C224 C225 120.8(7) . . ?
C225 C224 H224 119.6 . . ?
C224 C225 C307 118.1(7) . . ?
C226 C225 C224 118.1(8) . . ?
C226 C225 C307 123.7(7) . . ?
C225 C226 H226 117.8 . . ?
C225 C226 C227 124.3(7) . . ?
C227 C226 H226 117.8 . . ?
C226 C227 C230 114.4(7) . . ?
C226 C227 B201 131.5(7) . . ?
C230 C227 B201 114.0(7) . . ?
C213 C228 N201 109.3(7) . . ?
C213 C228 C229 126.3(7) . . ?
C229 C228 N201 124.3(8) . . ?
C216 C229 B201 127.2(7) . . ?
C228 C229 C216 112.4(7) . . ?
C228 C229 B201 120.4(7) . . ?
N202 C230 C223 111.3(7) . . ?
N202 C230 C227 126.8(7) . . ?
C223 C230 C227 121.7(8) . . ?
C232 C231 N203 129.6(8) . . ?
C232 C231 C236 122.8(7) . . ?
C236 C231 N203 107.5(7) . . ?
C231 C232 H232 121.5 . . ?
C231 C232 C233 116.9(7) . . ?
C233 C232 H232 121.5 . . ?
C232 C233 N204 119.4(7) . . ?
C232 C233 C234 121.9(7) . . ?
C234 C233 N204 118.6(6) . . ?
C233 C234 H234 119.7 . . ?
C235 C234 C233 120.5(6) . . ?
C235 C234 H234 119.7 . . ?
C234 C235 H235 121.0 . . ?
C234 C235 C236 118.0(7) . . ?
C236 C235 H235 121.0 . . ?
C231 C236 C235 119.8(7) . . ?
C231 C236 C237 108.1(7) . . ?
C235 C236 C237 131.9(8) . . ?
C238 C237 C236 135.4(8) . . ?
C242 C237 C236 107.0(7) . . ?
C242 C237 C238 117.6(7) . . ?
C237 C238 H238 118.6 . . ?
C239 C238 C237 122.8(8) . . ?
C239 C238 H238 118.6 . . ?
C238 C239 H239 120.6 . . ?
C238 C239 C240 118.7(8) . . ?
C240 C239 H239 120.6 . . ?
C239 C240 N205 120.6(9) . . ?
C239 C240 C241 122.2(7) . . ?
C241 C240 N205 117.3(9) . . ?
C240 C241 H241 121.3 . . ?
C242 C241 C240 117.3(8) . . ?
C242 C241 H241 121.3 . . ?
N203 C242 C237 108.9(7) . . ?
C241 C242 N203 129.7(8) . . ?
C241 C242 C237 121.3(8) . . ?
N204 C243 C244 130.7(7) . . ?
N204 C243 C248 109.2(7) . . ?
C244 C243 C248 120.1(8) . . ?
C243 C244 H244 121.3 . . ?
C245 C244 C243 117.5(7) . . ?
C245 C244 H244 121.3 . . ?
C244 C245 H245 117.9 . . ?
C244 C245 C246 124.2(7) . . ?
C246 C245 H245 117.9 . . ?
C245 C246 C255 121.6(7) . . ?
C247 C246 C245 117.2(7) . . ?
C247 C246 C255 121.1(7) . . ?
C246 C247 H247 119.5 . . ?
C246 C247 C248 121.1(7) . . ?
C248 C247 H247 119.5 . . ?
C243 C248 C249 105.7(7) . . ?
C247 C248 C243 120.0(7) . . ?
C247 C248 C249 134.4(7) . . ?
C250 C249 C248 131.5(7) . . ?
C254 C249 C248 107.5(6) . . ?
C254 C249 C250 121.0(7) . . ?
C249 C250 H250 119.9 . . ?
C249 C250 C251 120.2(7) . . ?
C251 C250 H250 119.9 . . ?
C250 C251 C259 119.1(7) . . ?
C252 C251 C250 116.4(7) . . ?
C252 C251 C259 124.5(8) . . ?
C251 C252 H252 117.6 . . ?
C251 C252 C253 124.8(7) . . ?
C253 C252 H252 117.6 . . ?
C252 C253 H253 121.5 . . ?
C252 C253 C254 116.9(7) . . ?
C254 C253 H253 121.5 . . ?
N204 C254 C253 129.3(7) . . ?
C249 C254 N204 110.0(6) . . ?
C249 C254 C253 120.6(6) . . ?
C246 C255 C256 109.2(7) . . ?
C257 C255 C246 112.1(7) . . ?
C257 C255 C256 107.5(9) . . ?
C258 C255 C246 109.5(8) . . ?
C258 C255 C256 109.1(8) . . ?
C258 C255 C257 109.3(8) . . ?
C255 C256 H25A 109.5 . . ?
C255 C256 H25B 109.5 . . ?
C255 C256 H25C 109.5 . . ?
H25A C256 H25B 109.5 . . ?
H25A C256 H25C 109.5 . . ?
H25B C256 H25C 109.5 . . ?
C255 C257 H25D 109.5 . . ?
C255 C257 H25E 109.5 . . ?
C255 C257 H25F 109.5 . . ?
H25D C257 H25E 109.5 . . ?
H25D C257 H25F 109.5 . . ?
H25E C257 H25F 109.5 . . ?
C255 C258 H25G 109.5 . . ?
C255 C258 H25H 109.5 . . ?
C255 C258 H25I 109.5 . . ?
H25G C258 H25H 109.5 . . ?
H25G C258 H25I 109.5 . . ?
H25H C258 H25I 109.5 . . ?
C251 C259 C260 110.8(8) . . ?
C251 C259 C261 108.0(7) . . ?
C251 C259 C262 111.6(8) . . ?
C260 C259 C261 108.8(8) . . ?
C260 C259 C262 110.2(8) . . ?
C262 C259 C261 107.3(8) . . ?
C259 C260 H26A 109.5 . . ?
C259 C260 H26B 109.5 . . ?
C259 C260 H26C 109.5 . . ?
H26A C260 H26B 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
C259 C261 H26D 109.5 . . ?
C259 C261 H26E 109.5 . . ?
C259 C261 H26F 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
C259 C262 H26G 109.5 . . ?
C259 C262 H26H 109.5 . . ?
C259 C262 H26I 109.5 . . ?
H26G C262 H26H 109.5 . . ?
H26G C262 H26I 109.5 . . ?
H26H C262 H26I 109.5 . . ?
N205 C263 C268 109.3(7) . . ?
C264 C263 N205 128.7(7) . . ?
C264 C263 C268 121.8(8) . . ?
C263 C264 H264 121.0 . . ?
C265 C264 C263 118.0(7) . . ?
C265 C264 H264 121.0 . . ?
C264 C265 H265 119.1 . . ?
C264 C265 C266 121.8(8) . . ?
C266 C265 H265 119.1 . . ?
C265 C266 C275 119.6(8) . . ?
C267 C266 C265 119.5(8) . . ?
C267 C266 C275 120.9(9) . . ?
C266 C267 H267 119.9 . . ?
C266 C267 C268 120.2(8) . . ?
C268 C267 H267 119.9 . . ?
C263 C268 C269 105.5(8) . . ?
C267 C268 C263 118.7(8) . . ?
C267 C268 C269 135.8(8) . . ?
C270 C269 C268 132.4(8) . . ?
C274 C269 C268 108.6(7) . . ?
C274 C269 C270 119.0(8) . . ?
C269 C270 H270 119.8 . . ?
C271 C270 C269 120.3(8) . . ?
C271 C270 H270 119.8 . . ?
C270 C271 C272 119.1(8) . . ?
C270 C271 C279 119.0(9) . . ?
C270 C271 C79B 119.9(11) . . ?
C272 C271 C279 119.8(9) . . ?
C272 C271 C79B 118.3(11) . . ?
C271 C272 H272 119.3 . . ?
C271 C272 C273 121.5(8) . . ?
C273 C272 H272 119.3 . . ?
C272 C273 H273 121.1 . . ?
C274 C273 C272 117.8(7) . . ?
C274 C273 H273 121.1 . . ?
C269 C274 N205 108.6(7) . . ?
C273 C274 N205 129.1(8) . . ?
C273 C274 C269 122.3(7) . . ?
C266 C275 C276 108.4(9) . . ?
C266 C275 C278 114.8(9) . . ?
C277 C275 C266 113.0(10) . . ?
C277 C275 C276 105.7(10) . . ?
C277 C275 C278 109.3(10) . . ?
C278 C275 C276 105.0(11) . . ?
C275 C276 H27A 109.5 . . ?
C275 C276 H27B 109.5 . . ?
C275 C276 H27C 109.5 . . ?
H27A C276 H27B 109.5 . . ?
H27A C276 H27C 109.5 . . ?
H27B C276 H27C 109.5 . . ?
C275 C277 H27D 109.5 . . ?
C275 C277 H27E 109.5 . . ?
C275 C277 H27F 109.5 . . ?
H27D C277 H27E 109.5 . . ?
H27D C277 H27F 109.5 . . ?
H27E C277 H27F 109.5 . . ?
C275 C278 H27G 109.5 . . ?
C275 C278 H27H 109.5 . . ?
C275 C278 H27I 109.5 . . ?
H27G C278 H27H 109.5 . . ?
H27G C278 H27I 109.5 . . ?
H27H C278 H27I 109.5 . . ?
C280 C279 C271 113.4(12) . . ?
C280 C279 C281 110.8(14) . . ?
C281 C279 C271 108.8(12) . . ?
C282 C279 C271 111.2(11) . . ?
C282 C279 C280 100.9(16) . . ?
C282 C279 C281 111.5(16) . . ?
C279 C280 H28A 109.5 . . ?
C279 C280 H28B 109.5 . . ?
C279 C280 H28C 109.5 . . ?
H28A C280 H28B 109.5 . . ?
H28A C280 H28C 109.5 . . ?
H28B C280 H28C 109.5 . . ?
C279 C281 H28D 109.5 . . ?
C279 C281 H28E 109.5 . . ?
C279 C281 H28F 109.5 . . ?
H28D C281 H28E 109.5 . . ?
H28D C281 H28F 109.5 . . ?
H28E C281 H28F 109.5 . . ?
C279 C282 H28G 109.5 . . ?
C279 C282 H28H 109.5 . . ?
C279 C282 H28I 109.5 . . ?
H28G C282 H28H 109.5 . . ?
H28G C282 H28I 109.5 . . ?
H28H C282 H28I 109.5 . . ?
C80B C79B C271 116.8(17) . . ?
C80B C79B C81B 110(2) . . ?
C80B C79B C82B 99(3) . . ?
C81B C79B C271 100.7(19) . . ?
C82B C79B C271 113(3) . . ?
C82B C79B C81B 118(3) . . ?
C79B C80B H80J 109.5 . . ?
C79B C80B H80K 109.5 . . ?
C79B C80B H80L 109.5 . . ?
H80J C80B H80K 109.5 . . ?
H80J C80B H80L 109.5 . . ?
H80K C80B H80L 109.5 . . ?
C79B C81B H81J 109.5 . . ?
C79B C81B H81K 109.5 . . ?
C79B C81B H81L 109.5 . . ?
H81J C81B H81K 109.5 . . ?
H81J C81B H81L 109.5 . . ?
H81K C81B H81L 109.5 . . ?
C79B C82B H82J 109.5 . . ?
C79B C82B H82K 109.5 . . ?
C79B C82B H82L 109.5 . . ?
H82J C82B H82K 109.5 . . ?
H82J C82B H82L 109.5 . . ?
H82K C82B H82L 109.5 . . ?
C284 C283 N206 128.5(7) . . ?
C284 C283 C288 122.1(7) . . ?
C288 C283 N206 109.4(7) . . ?
C283 C284 H284 121.2 . . ?
C283 C284 C285 117.7(8) . . ?
C285 C284 H284 121.2 . . ?
C284 C285 H285 119.5 . . ?
C286 C285 C284 121.1(9) . . ?
C286 C285 H285 119.5 . . ?
C285 C286 C295 121.2(9) . . ?
C287 C286 C285 119.2(8) . . ?
C287 C286 C295 119.5(9) . . ?
C286 C287 H287 119.5 . . ?
C286 C287 C288 120.9(8) . . ?
C288 C287 H287 119.5 . . ?
C283 C288 C287 118.5(7) . . ?
C283 C288 C289 106.9(7) . . ?
C287 C288 C289 134.5(8) . . ?
C290 C289 C288 133.5(7) . . ?
C290 C289 C294 121.6(7) . . ?
C294 C289 C288 104.8(7) . . ?
C289 C290 H290 120.3 . . ?
C289 C290 C291 119.4(7) . . ?
C291 C290 H290 120.3 . . ?
C290 C291 C299 118.5(8) . . ?
C292 C291 C290 117.3(8) . . ?
C292 C291 C299 124.2(8) . . ?
C291 C292 H292 118.0 . . ?
C293 C292 C291 123.9(8) . . ?
C293 C292 H292 118.0 . . ?
C292 C293 H293 121.1 . . ?
C292 C293 C294 117.8(7) . . ?
C294 C293 H293 121.1 . . ?
N206 C294 C289 111.3(7) . . ?
N206 C294 C293 128.9(7) . . ?
C293 C294 C289 119.8(7) . . ?
C286 C295 C298 102.9(8) . . ?
C296 C295 C286 110.5(8) . . ?
C296 C295 C298 107.8(8) . . ?
C297 C295 C286 109.9(8) . . ?
C297 C295 C296 112.3(11) . . ?
C297 C295 C298 113.0(9) . . ?
C295 C296 H29A 109.5 . . ?
C295 C296 H29B 109.5 . . ?
C295 C296 H29C 109.5 . . ?
H29A C296 H29B 109.5 . . ?
H29A C296 H29C 109.5 . . ?
H29B C296 H29C 109.5 . . ?
C295 C297 H29D 109.5 . . ?
C295 C297 H29E 109.5 . . ?
C295 C297 H29F 109.5 . . ?
H29D C297 H29E 109.5 . . ?
H29D C297 H29F 109.5 . . ?
H29E C297 H29F 109.5 . . ?
C295 C298 H29G 109.5 . . ?
C295 C298 H29H 109.5 . . ?
C295 C298 H29I 109.5 . . ?
H29G C298 H29H 109.5 . . ?
H29G C298 H29I 109.5 . . ?
H29H C298 H29I 109.5 . . ?
C291 C299 C302 110.3(8) . . ?
C300 C299 C291 109.4(12) . . ?
C300 C299 C302 107.5(10) . . ?
C301 C299 C291 109.6(9) . . ?
C301 C299 C300 112.0(10) . . ?
C301 C299 C302 108.0(12) . . ?
C299 C300 H30A 109.5 . . ?
C299 C300 H30B 109.5 . . ?
C299 C300 H30C 109.5 . . ?
H30A C300 H30B 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
C299 C301 H30D 109.5 . . ?
C299 C301 H30E 109.5 . . ?
C299 C301 H30F 109.5 . . ?
H30D C301 H30E 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 109.5 . . ?
C299 C302 H30G 109.5 . . ?
C299 C302 H30H 109.5 . . ?
C299 C302 H30I 109.5 . . ?
H30G C302 H30H 109.5 . . ?
H30G C302 H30I 109.5 . . ?
H30H C302 H30I 109.5 . . ?
C220 C303 C305 107.1(6) . . ?
C220 C303 C306 112.4(7) . . ?
C304 C303 C220 108.6(6) . . ?
C304 C303 C305 110.0(7) . . ?
C304 C303 C306 109.6(6) . . ?
C306 C303 C305 109.1(7) . . ?
C303 C304 H30J 109.5 . . ?
C303 C304 H30K 109.5 . . ?
C303 C304 H30L 109.5 . . ?
H30J C304 H30K 109.5 . . ?
H30J C304 H30L 109.5 . . ?
H30K C304 H30L 109.5 . . ?
C303 C305 H30M 109.5 . . ?
C303 C305 H30N 109.5 . . ?
C303 C305 H30O 109.5 . . ?
H30M C305 H30N 109.5 . . ?
H30M C305 H30O 109.5 . . ?
H30N C305 H30O 109.5 . . ?
C303 C306 H30P 109.5 . . ?
C303 C306 H30Q 109.5 . . ?
C303 C306 H30R 109.5 . . ?
H30P C306 H30Q 109.5 . . ?
H30P C306 H30R 109.5 . . ?
H30Q C306 H30R 109.5 . . ?
C225 C307 C308 110.1(7) . . ?
C225 C307 C310 108.7(6) . . ?
C309 C307 C225 112.0(7) . . ?
C309 C307 C308 106.5(7) . . ?
C309 C307 C310 109.3(7) . . ?
C310 C307 C308 110.3(8) . . ?
C307 C308 H30S 109.5 . . ?
C307 C308 H30T 109.5 . . ?
C307 C308 H30U 109.5 . . ?
H30S C308 H30T 109.5 . . ?
H30S C308 H30U 109.5 . . ?
H30T C308 H30U 109.5 . . ?
C307 C309 H30V 109.5 . . ?
C307 C309 H30W 109.5 . . ?
C307 C309 H30X 109.5 . . ?
H30V C309 H30W 109.5 . . ?
H30V C309 H30X 109.5 . . ?
H30W C309 H30X 109.5 . . ?
C307 C310 H31A 109.5 . . ?
C307 C310 H31B 109.5 . . ?
C307 C310 H31C 109.5 . . ?
H31A C310 H31B 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C402 C401 C406 116.0(6) . . ?
C402 C401 B401 126.1(6) . . ?
C406 C401 B401 117.6(6) . . ?
N403 C402 C403 113.1(7) . . ?
C401 C402 N403 123.5(6) . . ?
C401 C402 C403 123.3(7) . . ?
C402 C403 H403 120.5 . . ?
C404 C403 C402 119.1(7) . . ?
C404 C403 H403 120.5 . . ?
C403 C404 H404 120.0 . . ?
C405 C404 C403 120.0(7) . . ?
C405 C404 H404 120.0 . . ?
C404 C405 H405 119.3 . . ?
C404 C405 C406 121.3(7) . . ?
C406 C405 H405 119.3 . . ?
N401 C406 C401 121.8(6) . . ?
N401 C406 C405 118.0(6) . . ?
C405 C406 C401 120.2(7) . . ?
N401 C407 C412 108.6(6) . . ?
C408 C407 N401 131.8(7) . . ?
C408 C407 C412 119.4(7) . . ?
C407 C408 H408 120.7 . . ?
C407 C408 C409 118.7(7) . . ?
C409 C408 H408 120.7 . . ?
C408 C409 N406 119.0(8) . . ?
C410 C409 N406 120.0(7) . . ?
C410 C409 C408 120.9(8) . . ?
C409 C410 H410 119.6 . . ?
C411 C410 C409 120.8(7) . . ?
C411 C410 H410 119.6 . . ?
C410 C411 H411 120.3 . . ?
C410 C411 C412 119.3(7) . . ?
C412 C411 H411 120.3 . . ?
C407 C412 C413 106.8(6) . . ?
C411 C412 C407 120.8(7) . . ?
C411 C412 C413 132.3(8) . . ?
C414 C413 C412 136.4(7) . . ?
C428 C413 C412 107.0(6) . . ?
C428 C413 C414 116.4(6) . . ?
C413 C414 H414 119.1 . . ?
C415 C414 C413 121.8(7) . . ?
C415 C414 H414 119.1 . . ?
C414 C415 H415 120.4 . . ?
C414 C415 C416 119.1(7) . . ?
C416 C415 H415 120.4 . . ?
N402 C416 C415 121.8(6) . . ?
N402 C416 C429 115.9(7) . . ?
C415 C416 C429 122.3(6) . . ?
C418 C417 N402 131.4(6) . . ?
C418 C417 C422 122.3(7) . . ?
C422 C417 N402 106.3(6) . . ?
C417 C418 H418 121.4 . . ?
C417 C418 C419 117.2(7) . . ?
C419 C418 H418 121.4 . . ?
C418 C419 H419 117.6 . . ?
C418 C419 C420 124.9(7) . . ?
C420 C419 H419 117.6 . . ?
C419 C420 C421 116.3(6) . . ?
C419 C420 C503 121.6(7) . . ?
C421 C420 C503 122.0(6) . . ?
C420 C421 H421 119.5 . . ?
C420 C421 C422 120.9(6) . . ?
C422 C421 H421 119.5 . . ?
C417 C422 C421 118.3(7) . . ?
C417 C422 C423 109.3(6) . . ?
C421 C422 C423 132.4(7) . . ?
C424 C423 C422 134.5(7) . . ?
C424 C423 C430 118.2(7) . . ?
C430 C423 C422 107.1(6) . . ?
C423 C424 H424 119.7 . . ?
C423 C424 C425 120.6(7) . . ?
C425 C424 H424 119.7 . . ?
C424 C425 C507 118.6(7) . . ?
C426 C425 C424 119.2(7) . . ?
C426 C425 C507 122.2(7) . . ?
C425 C426 H426 118.4 . . ?
C425 C426 C427 123.1(7) . . ?
C427 C426 H426 118.4 . . ?
C426 C427 C430 114.9(6) . . ?
C426 C427 B401 130.2(7) . . ?
C430 C427 B401 114.8(7) . . ?
C413 C428 N401 110.8(6) . . ?
C413 C428 C429 127.0(6) . . ?
C429 C428 N401 122.0(7) . . ?
C416 C429 B401 126.0(6) . . ?
C428 C429 C416 113.1(6) . . ?
C428 C429 B401 120.0(6) . . ?
N402 C430 C423 109.3(6) . . ?
N402 C430 C427 127.1(6) . . ?
C427 C430 C423 123.4(7) . . ?
C432 C431 N403 129.3(7) . . ?
C432 C431 C436 122.1(9) . . ?
C436 C431 N403 108.7(8) . . ?
C431 C432 H432 121.0 . . ?
C431 C432 C433 117.9(7) . . ?
C433 C432 H432 121.0 . . ?
C432 C433 N404 120.9(7) . . ?
C432 C433 C434 121.7(8) . . ?
C434 C433 N404 117.4(8) . . ?
C433 C434 H434 120.1 . . ?
C435 C434 C433 119.8(8) . . ?
C435 C434 H434 120.1 . . ?
C434 C435 H435 119.7 . . ?
C434 C435 C436 120.5(7) . . ?
C436 C435 H435 119.8 . . ?
C431 C436 C435 117.9(9) . . ?
C431 C436 C437 107.4(9) . . ?
C435 C436 C437 134.6(8) . . ?
C436 C437 C438 134.1(9) . . ?
C442 C437 C436 106.1(8) . . ?
C442 C437 C438 119.6(10) . . ?
C437 C438 H438 121.2 . . ?
C439 C438 C437 117.5(8) . . ?
C439 C438 H438 121.2 . . ?
C438 C439 H439 118.8 . . ?
C440 C439 C438 122.3(9) . . ?
C440 C439 H439 118.8 . . ?
N5C C440 C439 114(3) . . ?
N5C C440 C441 118(3) . . ?
C439 C440 N405 122.4(9) . . ?
C439 C440 C441 120.6(9) . . ?
C441 C440 N405 117.0(9) . . ?
C440 C441 H441 120.9 . . ?
C442 C441 C440 118.2(8) . . ?
C442 C441 H441 120.9 . . ?
N403 C442 C437 111.4(9) . . ?
N403 C442 C441 127.0(9) . . ?
C437 C442 C441 121.6(9) . . ?
C444 C443 N404 126.7(9) . . ?
C448 C443 N404 111.2(7) . . ?
C448 C443 C444 122.0(8) . . ?
C443 C444 H444 121.9 . . ?
C445 C444 C443 116.1(9) . . ?
C445 C444 H444 121.9 . . ?
C444 C445 H445 117.8 . . ?
C446 C445 C444 124.5(8) . . ?
C446 C445 H445 117.8 . . ?
C445 C446 C447 118.0(8) . . ?
C445 C446 C455 120.1(8) . . ?
C447 C446 C455 121.8(9) . . ?
C446 C447 H447 120.4 . . ?
C446 C447 C448 119.2(8) . . ?
C448 C447 H447 120.4 . . ?
C443 C448 C447 120.1(8) . . ?
C443 C448 C449 106.1(8) . . ?
C447 C448 C449 133.7(9) . . ?
C450 C449 C448 130.2(9) . . ?
C454 C449 C448 108.0(7) . . ?
C454 C449 C450 121.8(8) . . ?
C449 C450 H450 120.4 . . ?
C451 C450 C449 119.1(8) . . ?
C451 C450 H450 120.4 . . ?
C450 C451 C459 121.1(8) . . ?
C452 C451 C450 117.9(8) . . ?
C452 C451 C459 120.9(8) . . ?
C451 C452 H452 117.7 . . ?
C451 C452 C453 124.5(8) . . ?
C453 C452 H452 117.7 . . ?
C452 C453 H453 121.8 . . ?
C452 C453 C454 116.4(8) . . ?
C454 C453 H453 121.8 . . ?
N404 C454 C453 129.1(8) . . ?
C449 C454 N404 110.8(7) . . ?
C449 C454 C453 120.1(8) . . ?
C446 C455 C456 112.1(8) . . ?
C446 C455 C457 110.4(7) . . ?
C446 C455 C458 108.5(7) . . ?
C456 C455 C457 109.2(8) . . ?
C456 C455 C458 110.7(7) . . ?
C458 C455 C457 105.9(8) . . ?
C455 C456 H45A 109.5 . . ?
C455 C456 H45B 109.5 . . ?
C455 C456 H45C 109.5 . . ?
H45A C456 H45B 109.5 . . ?
H45A C456 H45C 109.5 . . ?
H45B C456 H45C 109.5 . . ?
C455 C457 H45D 109.5 . . ?
C455 C457 H45E 109.5 . . ?
C455 C457 H45F 109.5 . . ?
H45D C457 H45E 109.5 . . ?
H45D C457 H45F 109.5 . . ?
H45E C457 H45F 109.5 . . ?
C455 C458 H45G 109.5 . . ?
C455 C458 H45H 109.5 . . ?
C455 C458 H45I 109.5 . . ?
H45G C458 H45H 109.5 . . ?
H45G C458 H45I 109.5 . . ?
H45H C458 H45I 109.5 . . ?
C451 C459 C461 109.9(8) . . ?
C451 C459 C60C 110.8(13) . . ?
C460 C459 C451 113.6(9) . . ?
C460 C459 C461 103.2(11) . . ?
C460 C459 C462 115.9(11) . . ?
C462 C459 C451 109.4(9) . . ?
C462 C459 C461 104.1(11) . . ?
C61C C459 C451 115.9(14) . . ?
C61C C459 C60C 103.5(19) . . ?
C61C C459 C62C 111(2) . . ?
C62C C459 C451 109(2) . . ?
C62C C459 C60C 107(2) . . ?
C459 C460 H46A 109.5 . . ?
C459 C460 H46B 109.5 . . ?
C459 C460 H46C 109.5 . . ?
H46A C460 H46B 109.5 . . ?
H46A C460 H46C 109.5 . . ?
H46B C460 H46C 109.5 . . ?
C459 C461 H46D 109.5 . . ?
C459 C461 H46E 109.5 . . ?
C459 C461 H46F 109.5 . . ?
H46D C461 H46E 109.5 . . ?
H46D C461 H46F 109.5 . . ?
H46E C461 H46F 109.5 . . ?
C459 C462 H46G 109.5 . . ?
C459 C462 H46H 109.5 . . ?
C459 C462 H46I 109.5 . . ?
H46G C462 H46H 109.5 . . ?
H46G C462 H46I 109.5 . . ?
H46H C462 H46I 109.5 . . ?
C464 C463 N405 128.7(11) . . ?
C464 C463 C468 120.4(11) . . ?
C468 C463 N405 110.7(11) . . ?
C463 C464 H464 122.1 . . ?
C463 C464 C465 115.8(10) . . ?
C465 C464 H464 122.1 . . ?
C464 C465 H465 117.7 . . ?
C466 C465 C464 124.6(11) . . ?
C466 C465 H465 117.7 . . ?
C465 C466 C475 120.5(11) . . ?
C467 C466 C465 118.1(11) . . ?
C467 C466 C475 121.3(11) . . ?
C466 C467 H467 120.1 . . ?
C466 C467 C468 119.8(11) . . ?
C468 C467 H467 120.1 . . ?
C463 C468 C469 105.5(11) . . ?
C467 C468 C463 121.2(11) . . ?
C467 C468 C469 132.9(12) . . ?
C470 C469 C468 131.6(12) . . ?
C470 C469 C474 121.6(12) . . ?
C474 C469 C468 106.8(10) . . ?
C469 C470 H470 120.4 . . ?
C469 C470 C471 119.1(12) . . ?
C471 C470 H470 120.4 . . ?
C470 C471 C472 118.1(12) . . ?
C470 C471 C479 118.8(13) . . ?
C472 C471 C479 123.1(13) . . ?
C471 C472 H472 117.6 . . ?
C473 C472 C471 124.8(13) . . ?
C473 C472 H472 117.6 . . ?
C472 C473 H473 122.9 . . ?
C474 C473 C472 114.2(12) . . ?
C474 C473 H473 122.9 . . ?
N405 C474 C469 110.3(11) . . ?
N405 C474 C473 127.7(13) . . ?
C473 C474 C469 122.0(11) . . ?
C466 C475 C476 106.8(10) . . ?
C466 C475 C477 112.8(10) . . ?
C466 C475 C478 111.1(10) . . ?
C476 C475 C477 110.0(11) . . ?
C476 C475 C478 109.1(12) . . ?
C477 C475 C478 107.0(10) . . ?
C475 C476 H47A 109.5 . . ?
C475 C476 H47B 109.5 . . ?
C475 C476 H47C 109.5 . . ?
H47A C476 H47B 109.5 . . ?
H47A C476 H47C 109.5 . . ?
H47B C476 H47C 109.5 . . ?
C475 C477 H47D 109.5 . . ?
C475 C477 H47E 109.5 . . ?
C475 C477 H47F 109.5 . . ?
H47D C477 H47E 109.5 . . ?
H47D C477 H47F 109.5 . . ?
H47E C477 H47F 109.5 . . ?
C475 C478 H47G 109.5 . . ?
C475 C478 H47H 109.5 . . ?
C475 C478 H47I 109.5 . . ?
H47G C478 H47H 109.5 . . ?
H47G C478 H47I 109.5 . . ?
H47H C478 H47I 109.5 . . ?
C471 C479 C480 110.7(11) . . ?
C471 C479 C481 111.7(12) . . ?
C481 C479 C480 105.6(13) . . ?
C482 C479 C471 111.5(12) . . ?
C482 C479 C480 109.5(13) . . ?
C482 C479 C481 107.7(14) . . ?
C479 C480 H48A 109.5 . . ?
C479 C480 H48B 109.5 . . ?
C479 C480 H48C 109.5 . . ?
H48A C480 H48B 109.5 . . ?
H48A C480 H48C 109.5 . . ?
H48B C480 H48C 109.5 . . ?
C479 C481 H48D 109.5 . . ?
C479 C481 H48E 109.5 . . ?
C479 C481 H48F 109.5 . . ?
H48D C481 H48E 109.5 . . ?
H48D C481 H48F 109.5 . . ?
H48E C481 H48F 109.5 . . ?
C479 C482 H48G 109.5 . . ?
C479 C482 H48H 109.5 . . ?
C479 C482 H48I 109.5 . . ?
H48G C482 H48H 109.5 . . ?
H48G C482 H48I 109.5 . . ?
H48H C482 H48I 109.5 . . ?
N406 C483 C488 109(3) . . ?
C484 C483 N406 136(3) . . ?
C484 C483 C488 115.5(16) . . ?
C483 C484 H484 120.8 . . ?
C485 C484 C483 118(2) . . ?
C485 C484 H484 120.8 . . ?
C484 C485 H485 117.2 . . ?
C484 C485 C486 126(3) . . ?
C486 C485 H485 117.2 . . ?
C485 C486 C495 119.4(19) . . ?
C487 C486 C485 117(2) . . ?
C487 C486 C495 123(2) . . ?
C486 C487 H487 121.1 . . ?
C486 C487 C488 117.8(19) . . ?
C488 C487 H487 121.1 . . ?
C483 C488 C489 107(3) . . ?
C487 C488 C483 125.8(15) . . ?
C487 C488 C489 127(2) . . ?
C459 C60C H60A 109.5 . . ?
C459 C60C H60B 109.5 . . ?
C459 C60C H60C 109.5 . . ?
H60A C60C H60B 109.5 . . ?
H60A C60C H60C 109.5 . . ?
H60B C60C H60C 109.5 . . ?
C459 C61C H61A 109.5 . . ?
C459 C61C H61B 109.5 . . ?
C459 C61C H61C 109.5 . . ?
H61A C61C H61B 109.5 . . ?
H61A C61C H61C 109.5 . . ?
H61B C61C H61C 109.5 . . ?
C459 C62C H62A 109.5 . . ?
C459 C62C H62B 109.5 . . ?
C459 C62C H62C 109.5 . . ?
H62A C62C H62B 109.5 . . ?
H62A C62C H62C 109.5 . . ?
H62B C62C H62C 109.5 . . ?
C64C C63C N5C 130(5) . . ?
C64C C63C C68C 115(5) . . ?
C68C C63C N5C 116(5) . . ?
C63C C64C H64C 119.0 . . ?
C65C C64C C63C 122(6) . . ?
C65C C64C H64C 119.0 . . ?
C64C C65C H65C 118.5 . . ?
C66C C65C C64C 123(5) . . ?
C66C C65C H65C 118.5 . . ?
C65C C66C C67C 115(5) . . ?
C65C C66C C75C 129(4) . . ?
C67C C66C C75C 116(4) . . ?
C66C C67C H67C 119.1 . . ?
C66C C67C C68C 122(5) . . ?
C68C C67C H67C 119.1 . . ?
C63C C68C C69C 102(4) . . ?
C67C C68C C63C 123(5) . . ?
C67C C68C C69C 134(5) . . ?
C70C C69C C68C 135(5) . . ?
C70C C69C C74C 117(5) . . ?
C74C C69C C68C 108(4) . . ?
C69C C70C H70C 120.6 . . ?
C71C C70C C69C 119(5) . . ?
C71C C70C H70C 120.6 . . ?
C70C C71C C72C 118(5) . . ?
C70C C71C C79C 109(4) . . ?
C72C C71C C79C 131(4) . . ?
C71C C72C H72C 116.8 . . ?
C73C C72C C71C 126(5) . . ?
C73C C72C H72C 116.8 . . ?
C72C C73C H73C 124.9 . . ?
C74C C73C C72C 110(5) . . ?
C74C C73C H73C 124.9 . . ?
C69C C74C N5C 112(5) . . ?
C73C C74C N5C 120(4) . . ?
C73C C74C C69C 128(5) . . ?
C66C C75C C76C 106(5) . . ?
C66C C75C C77C 105(5) . . ?
C66C C75C C78C 115(4) . . ?
C77C C75C C76C 106(5) . . ?
C77C C75C C78C 113(5) . . ?
C78C C75C C76C 111(5) . . ?
C75C C76C H76A 109.5 . . ?
C75C C76C H76B 109.5 . . ?
C75C C76C H76C 109.5 . . ?
H76A C76C H76B 109.5 . . ?
H76A C76C H76C 109.5 . . ?
H76B C76C H76C 109.5 . . ?
C75C C77C H77A 109.5 . . ?
C75C C77C H77B 109.5 . . ?
C75C C77C H77C 109.5 . . ?
H77A C77C H77B 109.5 . . ?
H77A C77C H77C 109.5 . . ?
H77B C77C H77C 109.5 . . ?
C75C C78C H78A 109.5 . . ?
C75C C78C H78B 109.5 . . ?
C75C C78C H78C 109.5 . . ?
H78A C78C H78B 109.5 . . ?
H78A C78C H78C 109.5 . . ?
H78B C78C H78C 109.5 . . ?
C80C C79C C71C 102(4) . . ?
C80C C79C C81C 109.9(15) . . ?
C80C C79C C82C 109.3(15) . . ?
C81C C79C C71C 104(4) . . ?
C82C C79C C71C 121(4) . . ?
C82C C79C C81C 110.2(15) . . ?
C79C C80C H80A 109.5 . . ?
C79C C80C H80B 109.5 . . ?
C79C C80C H80C 109.5 . . ?
H80A C80C H80B 109.5 . . ?
H80A C80C H80C 109.5 . . ?
H80B C80C H80C 109.5 . . ?
C79C C81C H81A 109.5 . . ?
C79C C81C H81B 109.5 . . ?
C79C C81C H81C 109.5 . . ?
H81A C81C H81B 109.5 . . ?
H81A C81C H81C 109.5 . . ?
H81B C81C H81C 109.5 . . ?
C79C C82C H82A 109.5 . . ?
C79C C82C H82B 109.5 . . ?
C79C C82C H82C 109.5 . . ?
H82A C82C H82B 109.5 . . ?
H82A C82C H82C 109.5 . . ?
H82B C82C H82C 109.5 . . ?
N406 C83C C88C 111(3) . . ?
C84C C83C N406 123(3) . . ?
C84C C83C C88C 125.8(19) . . ?
C83C C84C H84C 122.4 . . ?
C85C C84C C83C 115(3) . . ?
C85C C84C H84C 122.4 . . ?
C84C C85C H85C 119.4 . . ?
C84C C85C C86C 121(3) . . ?
C86C C85C H85C 119.4 . . ?
C85C C86C C95C 119(2) . . ?
C87C C86C C85C 122(2) . . ?
C87C C86C C95C 118.7(19) . . ?
C86C C87C H87C 120.4 . . ?
C86C C87C C88C 119(2) . . ?
C88C C87C H87C 120.4 . . ?
C83C C88C C489 105(3) . . ?
C87C C88C C83C 116.8(15) . . ?
C87C C88C C489 138(3) . . ?
C490 C489 C488 138(3) . . ?
C494 C489 C488 106.2(17) . . ?
C494 C489 C490 116(2) . . ?
C90C C489 C88C 132(3) . . ?
C94C C489 C88C 107.2(17) . . ?
C94C C489 C90C 120(2) . . ?
C489 C490 H490 117.5 . . ?
C491 C490 C489 125(3) . . ?
C491 C490 H490 117.5 . . ?
C490 C491 C492 114(3) . . ?
C490 C491 C499 119(2) . . ?
C492 C491 C499 126(3) . . ?
C491 C492 H492 117.8 . . ?
C493 C492 C491 124(4) . . ?
C493 C492 H492 117.8 . . ?
C492 C493 H493 121.6 . . ?
C494 C493 C492 117(4) . . ?
C494 C493 H493 121.6 . . ?
C489 C494 N406 109.7(9) . . ?
C493 C494 N406 127(2) . . ?
C493 C494 C489 123(2) . . ?
C496 C495 C486 112.1(16) . . ?
C496 C495 C498 108.0(18) . . ?
C497 C495 C486 107.6(18) . . ?
C497 C495 C496 109.1(18) . . ?
C497 C495 C498 107.9(18) . . ?
C498 C495 C486 112.0(18) . . ?
C495 C496 H49A 109.5 . . ?
C495 C496 H49B 109.5 . . ?
C495 C496 H49C 109.5 . . ?
H49A C496 H49B 109.5 . . ?
H49A C496 H49C 109.5 . . ?
H49B C496 H49C 109.5 . . ?
C495 C497 H49D 109.5 . . ?
C495 C497 H49E 109.5 . . ?
C495 C497 H49F 109.5 . . ?
H49D C497 H49E 109.5 . . ?
H49D C497 H49F 109.5 . . ?
H49E C497 H49F 109.5 . . ?
C495 C498 H49G 109.5 . . ?
C495 C498 H49H 109.5 . . ?
C495 C498 H49I 109.5 . . ?
H49G C498 H49H 109.5 . . ?
H49G C498 H49I 109.5 . . ?
H49H C498 H49I 109.5 . . ?
C491 C499 C501 106(2) . . ?
C491 C499 C502 110(2) . . ?
C500 C499 C491 114(3) . . ?
C500 C499 C501 110(3) . . ?
C500 C499 C502 106(3) . . ?
C501 C499 C502 111(2) . . ?
C499 C500 H50A 109.5 . . ?
C499 C500 H50B 109.5 . . ?
C499 C500 H50C 109.5 . . ?
H50A C500 H50B 109.5 . . ?
H50A C500 H50C 109.5 . . ?
H50B C500 H50C 109.5 . . ?
C499 C501 H50D 109.5 . . ?
C499 C501 H50E 109.5 . . ?
C499 C501 H50F 109.5 . . ?
H50D C501 H50E 109.5 . . ?
H50D C501 H50F 109.5 . . ?
H50E C501 H50F 109.5 . . ?
C499 C502 H50G 109.5 . . ?
C499 C502 H50H 109.5 . . ?
C499 C502 H50I 109.5 . . ?
H50G C502 H50H 109.5 . . ?
H50G C502 H50I 109.5 . . ?
H50H C502 H50I 109.5 . . ?
C489 C90C H90C 119.4 . . ?
C91C C90C C489 121(3) . . ?
C91C C90C H90C 119.4 . . ?
C90C C91C C92C 118(4) . . ?
C90C C91C C99C 126(3) . . ?
C92C C91C C99C 116(3) . . ?
C91C C92C H92C 119.5 . . ?
C93C C92C C91C 121(5) . . ?
C93C C92C H92C 119.5 . . ?
C92C C93C H93C 119.6 . . ?
C94C C93C C92C 121(5) . . ?
C94C C93C H93C 119.6 . . ?
C489 C94C N406 109.6(10) . . ?
C93C C94C N406 131(3) . . ?
C93C C94C C489 118(3) . . ?
C86C C95C C96C 112.1(18) . . ?
C86C C95C C97C 107(2) . . ?
C86C C95C C98C 114(2) . . ?
C96C C95C C98C 105(2) . . ?
C97C C95C C96C 109(2) . . ?
C97C C95C C98C 109.8(19) . . ?
C95C C96C H96A 109.5 . . ?
C95C C96C H96B 109.5 . . ?
C95C C96C H96C 109.5 . . ?
H96A C96C H96B 109.5 . . ?
H96A C96C H96C 109.5 . . ?
H96B C96C H96C 109.5 . . ?
C95C C97C H97A 109.5 . . ?
C95C C97C H97B 109.5 . . ?
C95C C97C H97C 109.5 . . ?
H97A C97C H97B 109.5 . . ?
H97A C97C H97C 109.5 . . ?
H97B C97C H97C 109.5 . . ?
C95C C98C H98A 109.5 . . ?
C95C C98C H98B 109.5 . . ?
C95C C98C H98C 109.5 . . ?
H98A C98C H98B 109.5 . . ?
H98A C98C H98C 109.5 . . ?
H98B C98C H98C 109.5 . . ?
C91C C99C C01C 111(3) . . ?
C91C C99C C02C 109(3) . . ?
C00C C99C C91C 104(3) . . ?
C00C C99C C01C 112(4) . . ?
C00C C99C C02C 101(3) . . ?
C01C C99C C02C 118(3) . . ?
C99C C00C H00A 109.5 . . ?
C99C C00C H00B 109.5 . . ?
C99C C00C H00C 109.5 . . ?
H00A C00C H00B 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00B C00C H00C 109.5 . . ?
C99C C01C H01A 109.5 . . ?
C99C C01C H01B 109.5 . . ?
C99C C01C H01C 109.5 . . ?
H01A C01C H01B 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
C99C C02C H02A 109.5 . . ?
C99C C02C H02B 109.5 . . ?
C99C C02C H02C 109.5 . . ?
H02A C02C H02B 109.5 . . ?
H02A C02C H02C 109.5 . . ?
H02B C02C H02C 109.5 . . ?
C420 C503 C504 108.4(6) . . ?
C505 C503 C420 110.2(7) . . ?
C505 C503 C504 104.8(7) . . ?
C506 C503 C420 114.7(7) . . ?
C506 C503 C504 106.8(7) . . ?
C506 C503 C505 111.4(8) . . ?
C503 C504 H50J 109.5 . . ?
C503 C504 H50K 109.5 . . ?
C503 C504 H50L 109.5 . . ?
H50J C504 H50K 109.5 . . ?
H50J C504 H50L 109.5 . . ?
H50K C504 H50L 109.5 . . ?
C503 C505 H50M 109.5 . . ?
C503 C505 H50N 109.5 . . ?
C503 C505 H50O 109.5 . . ?
H50M C505 H50N 109.5 . . ?
H50M C505 H50O 109.5 . . ?
H50N C505 H50O 109.5 . . ?
C503 C506 H50P 109.5 . . ?
C503 C506 H50Q 109.5 . . ?
C503 C506 H50R 109.5 . . ?
H50P C506 H50Q 109.5 . . ?
H50P C506 H50R 109.5 . . ?
H50Q C506 H50R 109.5 . . ?
C425 C507 C508 109.0(6) . . ?
C425 C507 C510 112.3(7) . . ?
C509 C507 C425 110.0(7) . . ?
C509 C507 C508 108.9(7) . . ?
C509 C507 C510 110.6(7) . . ?
C510 C507 C508 106.1(7) . . ?
C507 C508 H50S 109.5 . . ?
C507 C508 H50T 109.5 . . ?
C507 C508 H50U 109.5 . . ?
H50S C508 H50T 109.5 . . ?
H50S C508 H50U 109.5 . . ?
H50T C508 H50U 109.5 . . ?
C507 C509 H50V 109.5 . . ?
C507 C509 H50W 109.5 . . ?
C507 C509 H50X 109.5 . . ?
H50V C509 H50W 109.5 . . ?
H50V C509 H50X 109.5 . . ?
H50W C509 H50X 109.5 . . ?
C507 C510 H51A 109.5 . . ?
C507 C510 H51B 109.5 . . ?
C507 C510 H51C 109.5 . . ?
H51A C510 H51B 109.5 . . ?
H51A C510 H51C 109.5 . . ?
H51B C510 H51C 109.5 . . ?
C602 C601 B601 127.0(6) . . ?
C606 C601 C602 114.8(6) . . ?
C606 C601 B601 118.1(6) . . ?
C601 C602 N603 119.9(6) . . ?
C603 C602 N603 118.3(6) . . ?
C603 C602 C601 121.6(7) . . ?
C602 C603 H603 119.7 . . ?
C602 C603 C604 120.7(7) . . ?
C604 C603 H603 119.7 . . ?
C603 C604 H604 119.7 . . ?
C605 C604 C603 120.7(7) . . ?
C605 C604 H604 119.7 . . ?
C604 C605 H605 121.0 . . ?
C604 C605 C606 118.1(6) . . ?
C606 C605 H605 121.0 . . ?
C601 C606 N601 120.3(6) . . ?
C605 C606 N601 117.0(6) . . ?
C605 C606 C601 122.7(6) . . ?
C608 C607 N601 133.1(6) . . ?
C608 C607 C612 118.4(6) . . ?
C612 C607 N601 108.4(6) . . ?
C607 C608 H608 120.6 . . ?
C609 C608 C607 118.8(7) . . ?
C609 C608 H608 120.6 . . ?
C608 C609 N606 120.3(7) . . ?
C608 C609 C610 122.1(7) . . ?
C610 C609 N606 117.3(7) . . ?
C609 C610 H610 120.2 . . ?
C611 C610 C609 119.7(7) . . ?
C611 C610 H610 120.2 . . ?
C610 C611 H611 120.7 . . ?
C612 C611 C610 118.5(7) . . ?
C612 C611 H611 120.7 . . ?
C607 C612 C613 106.7(6) . . ?
C611 C612 C607 122.4(7) . . ?
C611 C612 C613 130.8(7) . . ?
C614 C613 C612 134.3(7) . . ?
C614 C613 C628 119.2(7) . . ?
C628 C613 C612 106.3(6) . . ?
C613 C614 H614 120.3 . . ?
C615 C614 C613 119.4(7) . . ?
C615 C614 H614 120.3 . . ?
C614 C615 H615 119.6 . . ?
C614 C615 C616 120.8(6) . . ?
C616 C615 H615 119.6 . . ?
N602 C616 C615 123.1(6) . . ?
N602 C616 C629 116.5(6) . . ?
C615 C616 C629 120.3(6) . . ?
C618 C617 N602 130.9(6) . . ?
C618 C617 C622 120.7(6) . . ?
C622 C617 N602 108.3(6) . . ?
C617 C618 H618 121.4 . . ?
C617 C618 C619 117.1(6) . . ?
C619 C618 H618 121.4 . . ?
C618 C619 H619 117.5 . . ?
C618 C619 C620 125.1(7) . . ?
C620 C619 H619 117.5 . . ?
C619 C620 C621 115.2(7) . . ?
C619 C620 C703 119.7(7) . . ?
C621 C620 C703 125.0(6) . . ?
C620 C621 H621 119.5 . . ?
C622 C621 C620 121.1(6) . . ?
C622 C621 H621 119.5 . . ?
C617 C622 C621 120.6(6) . . ?
C617 C622 C623 108.5(6) . . ?
C621 C622 C623 130.7(7) . . ?
C624 C623 C622 134.8(7) . . ?
C630 C623 C622 107.5(6) . . ?
C630 C623 C624 117.4(6) . . ?
C623 C624 H624 119.6 . . ?
C625 C624 C623 120.7(7) . . ?
C625 C624 H624 119.6 . . ?
C624 C625 C707 117.3(7) . . ?
C626 C625 C624 118.2(7) . . ?
C626 C625 C707 124.4(7) . . ?
C625 C626 H626 117.4 . . ?
C625 C626 C627 125.1(7) . . ?
C627 C626 H626 117.4 . . ?
C626 C627 B601 132.5(7) . . ?
C630 C627 C626 113.2(6) . . ?
C630 C627 B601 114.3(6) . . ?
C613 C628 N601 110.3(6) . . ?
C629 C628 N601 125.2(6) . . ?
C629 C628 C613 124.4(6) . . ?
C616 C629 B601 125.2(6) . . ?
C628 C629 C616 115.5(6) . . ?
C628 C629 B601 119.3(6) . . ?
C623 C630 N602 108.6(6) . . ?
C623 C630 C627 124.5(6) . . ?
C627 C630 N602 126.9(7) . . ?
N603 C631 C632 130.9(6) . . ?
N603 C631 C636 109.2(6) . . ?
C632 C631 C636 119.7(7) . . ?
C631 C632 H632 120.3 . . ?
C633 C632 C631 119.4(6) . . ?
C633 C632 H632 120.3 . . ?
C632 C633 N604 121.4(6) . . ?
C632 C633 C634 120.8(6) . . ?
C634 C633 N604 117.8(7) . . ?
C633 C634 H634 119.9 . . ?
C635 C634 C633 120.1(7) . . ?
C635 C634 H634 119.9 . . ?
C634 C635 H635 120.0 . . ?
C634 C635 C636 120.0(6) . . ?
C636 C635 H635 120.0 . . ?
C635 C636 C631 119.9(6) . . ?
C635 C636 C637 133.6(7) . . ?
C637 C636 C631 106.5(7) . . ?
C638 C637 C636 131.4(8) . . ?
C638 C637 C642 119.2(7) . . ?
C642 C637 C636 109.2(6) . . ?
C637 C638 H638 120.6 . . ?
C639 C638 C637 118.8(8) . . ?
C639 C638 H638 120.6 . . ?
C638 C639 H639 120.0 . . ?
C640 C639 C638 119.9(7) . . ?
C640 C639 H639 120.0 . . ?
C639 C640 N605 117.7(7) . . ?
C639 C640 C641 122.6(7) . . ?
C641 C640 N605 119.6(8) . . ?
C640 C641 H641 121.9 . . ?
C642 C641 C640 116.1(8) . . ?
C642 C641 H641 121.9 . . ?
C637 C642 N603 106.5(6) . . ?
C641 C642 N603 130.4(7) . . ?
C641 C642 C637 123.1(7) . . ?
N604 C643 C644 129.1(7) . . ?
C648 C643 N604 111.1(7) . . ?
C648 C643 C644 119.8(6) . . ?
C643 C644 H644 121.5 . . ?
C645 C644 C643 116.9(7) . . ?
C645 C644 H644 121.5 . . ?
C644 C645 H645 118.0 . . ?
C646 C645 C644 124.0(7) . . ?
C646 C645 H645 118.0 . . ?
C645 C646 C655 119.6(8) . . ?
C647 C646 C645 116.7(7) . . ?
C647 C646 C655 123.6(7) . . ?
C646 C647 H647 119.6 . . ?
C648 C647 C646 120.8(7) . . ?
C648 C647 H647 119.6 . . ?
C643 C648 C647 121.7(7) . . ?
C643 C648 C649 106.8(6) . . ?
C647 C648 C649 131.4(7) . . ?
C650 C649 C648 135.1(7) . . ?
C650 C649 C654 120.4(7) . . ?
C654 C649 C648 104.5(6) . . ?
C649 C650 H650 119.6 . . ?
C649 C650 C651 120.7(7) . . ?
C651 C650 H650 119.6 . . ?
C650 C651 C659 120.5(7) . . ?
C652 C651 C650 117.8(7) . . ?
C652 C651 C659 121.6(7) . . ?
C651 C652 H652 118.0 . . ?
C653 C652 C651 124.0(7) . . ?
C653 C652 H652 118.0 . . ?
C652 C653 H653 121.2 . . ?
C652 C653 C654 117.7(7) . . ?
C654 C653 H653 121.2 . . ?
N604 C654 C649 110.2(6) . . ?
N604 C654 C653 130.6(7) . . ?
C653 C654 C649 119.1(7) . . ?
C656 C655 C646 108.1(7) . . ?
C656 C655 C657 110.8(8) . . ?
C657 C655 C646 110.4(6) . . ?
C658 C655 C646 112.5(7) . . ?
C658 C655 C656 108.0(7) . . ?
C658 C655 C657 107.1(7) . . ?
C655 C656 H65A 109.5 . . ?
C655 C656 H65B 109.5 . . ?
C655 C656 H65D 109.5 . . ?
H65A C656 H65B 109.5 . . ?
H65A C656 H65D 109.5 . . ?
H65B C656 H65D 109.5 . . ?
C655 C657 H65E 109.5 . . ?
C655 C657 H65F 109.5 . . ?
C655 C657 H65G 109.5 . . ?
H65E C657 H65F 109.5 . . ?
H65E C657 H65G 109.5 . . ?
H65F C657 H65G 109.5 . . ?
C655 C658 H65H 109.5 . . ?
C655 C658 H65I 109.5 . . ?
C655 C658 H65J 109.5 . . ?
H65H C658 H65I 109.5 . . ?
H65H C658 H65J 109.5 . . ?
H65I C658 H65J 109.5 . . ?
C651 C659 C660 108.3(7) . . ?
C661 C659 C651 110.1(7) . . ?
C661 C659 C660 108.6(7) . . ?
C661 C659 C662 109.6(7) . . ?
C662 C659 C651 113.4(7) . . ?
C662 C659 C660 106.5(7) . . ?
C659 C660 H66A 109.5 . . ?
C659 C660 H66B 109.5 . . ?
C659 C660 H66C 109.5 . . ?
H66A C660 H66B 109.5 . . ?
H66A C660 H66C 109.5 . . ?
H66B C660 H66C 109.5 . . ?
C659 C661 H66D 109.5 . . ?
C659 C661 H66E 109.5 . . ?
C659 C661 H66F 109.5 . . ?
H66D C661 H66E 109.5 . . ?
H66D C661 H66F 109.5 . . ?
H66E C661 H66F 109.5 . . ?
C659 C662 H66G 109.5 . . ?
C659 C662 H66H 109.5 . . ?
C659 C662 H66I 109.5 . . ?
H66G C662 H66H 109.5 . . ?
H66G C662 H66I 109.5 . . ?
H66H C662 H66I 109.5 . . ?
N605 C663 C664 127.5(9) . . ?
C668 C663 N605 110.5(8) . . ?
C668 C663 C664 122.0(8) . . ?
C663 C664 H664 122.4 . . ?
C665 C664 C663 115.1(9) . . ?
C665 C664 H664 122.4 . . ?
C664 C665 H665 117.6 . . ?
C666 C665 C664 124.8(10) . . ?
C666 C665 H665 117.6 . . ?
C665 C666 C667 118.1(8) . . ?
C665 C666 C675 120.8(10) . . ?
C667 C666 C675 121.0(9) . . ?
C666 C667 H667 120.0 . . ?
C666 C667 C668 120.1(8) . . ?
C668 C667 H667 120.0 . . ?
C663 C668 C667 119.8(8) . . ?
C663 C668 C669 107.2(8) . . ?
C667 C668 C669 132.9(8) . . ?
C670 C669 C668 133.7(8) . . ?
C674 C669 C668 106.8(7) . . ?
C674 C669 C670 119.3(8) . . ?
C669 C670 H670 119.0 . . ?
C671 C670 C669 122.0(8) . . ?
C671 C670 H670 119.0 . . ?
C670 C671 C672 117.8(8) . . ?
C670 C671 C679 124.0(8) . . ?
C672 C671 C679 118.2(8) . . ?
C671 C672 H672 119.4 . . ?
C673 C672 C671 121.2(8) . . ?
C673 C672 H672 119.4 . . ?
C672 C673 H673 120.6 . . ?
C672 C673 C674 118.8(8) . . ?
C674 C673 H673 120.6 . . ?
C669 C674 N605 109.7(7) . . ?
C669 C674 C673 120.7(8) . . ?
C673 C674 N605 129.3(7) . . ?
C666 C675 C678 105.9(8) . . ?
C676 C675 C666 114.0(9) . . ?
C676 C675 C677 111.3(9) . . ?
C676 C675 C678 108.0(10) . . ?
C677 C675 C666 108.6(9) . . ?
C677 C675 C678 108.7(9) . . ?
C675 C676 H67A 109.5 . . ?
C675 C676 H67B 109.5 . . ?
C675 C676 H67D 109.5 . . ?
H67A C676 H67B 109.5 . . ?
H67A C676 H67D 109.5 . . ?
H67B C676 H67D 109.5 . . ?
C675 C677 H67E 109.5 . . ?
C675 C677 H67F 109.5 . . ?
C675 C677 H67G 109.5 . . ?
H67E C677 H67F 109.5 . . ?
H67E C677 H67G 109.5 . . ?
H67F C677 H67G 109.5 . . ?
C675 C678 H67H 109.5 . . ?
C675 C678 H67I 109.5 . . ?
C675 C678 H67J 109.5 . . ?
H67H C678 H67I 109.5 . . ?
H67H C678 H67J 109.5 . . ?
H67I C678 H67J 109.5 . . ?
C671 C679 C680 113.2(7) . . ?
C671 C679 C681 110.1(7) . . ?
C671 C679 C682 110.2(8) . . ?
C681 C679 C680 107.1(8) . . ?
C682 C679 C680 107.8(7) . . ?
C682 C679 C681 108.2(7) . . ?
C679 C680 H68A 109.5 . . ?
C679 C680 H68B 109.5 . . ?
C679 C680 H68C 109.5 . . ?
H68A C680 H68B 109.5 . . ?
H68A C680 H68C 109.5 . . ?
H68B C680 H68C 109.5 . . ?
C679 C681 H68D 109.5 . . ?
C679 C681 H68E 109.5 . . ?
C679 C681 H68F 109.5 . . ?
H68D C681 H68E 109.5 . . ?
H68D C681 H68F 109.5 . . ?
H68E C681 H68F 109.5 . . ?
C679 C682 H68G 109.5 . . ?
C679 C682 H68H 109.5 . . ?
C679 C682 H68I 109.5 . . ?
H68G C682 H68H 109.5 . . ?
H68G C682 H68I 109.5 . . ?
H68H C682 H68I 109.5 . . ?
C684 C683 N606 128.7(9) . . ?
C684 C683 C688 123.3(9) . . ?
C688 C683 N606 108.0(9) . . ?
C683 C684 H684 121.1 . . ?
C683 C684 C685 117.7(9) . . ?
C685 C684 H684 121.1 . . ?
C684 C685 H685 119.6 . . ?
C684 C685 C686 120.9(9) . . ?
C686 C685 H685 119.6 . . ?
C685 C686 C695 117.7(10) . . ?
C685 C686 C95D 122.6(17) . . ?
C687 C686 C685 119.8(8) . . ?
C687 C686 C695 122.5(10) . . ?
C687 C686 C95D 116.7(16) . . ?
C686 C687 H687 119.8 . . ?
C686 C687 C688 120.4(8) . . ?
C688 C687 H687 119.8 . . ?
C683 C688 C687 117.9(10) . . ?
C683 C688 C689 107.1(8) . . ?
C687 C688 C689 135.0(9) . . ?
C690 C689 C688 131.6(8) . . ?
C694 C689 C688 106.9(9) . . ?
C694 C689 C690 121.5(10) . . ?
C689 C690 H690 120.6 . . ?
C691 C690 C689 118.9(9) . . ?
C691 C690 H690 120.6 . . ?
C690 C691 C692 118.8(9) . . ?
C690 C691 C699 121.0(10) . . ?
C690 C691 C99D 117(2) . . ?
C692 C691 C699 120.1(10) . . ?
C692 C691 C99D 114(2) . . ?
C691 C692 H692 118.8 . . ?
C693 C692 C691 122.3(10) . . ?
C693 C692 H692 118.8 . . ?
C692 C693 H693 120.6 . . ?
C692 C693 C694 118.7(9) . . ?
C694 C693 H693 120.6 . . ?
N606 C694 C689 110.7(9) . . ?
N606 C694 C693 129.6(8) . . ?
C689 C694 C693 119.7(9) . . ?
C696 C695 C686 110.7(11) . . ?
C696 C695 C697 109.7(13) . . ?
C697 C695 C686 108.1(10) . . ?
C698 C695 C686 107.4(10) . . ?
C698 C695 C696 106.1(13) . . ?
C698 C695 C697 114.8(16) . . ?
C695 C696 H69A 109.5 . . ?
C695 C696 H69B 109.5 . . ?
C695 C696 H69C 109.5 . . ?
H69A C696 H69B 109.5 . . ?
H69A C696 H69C 109.5 . . ?
H69B C696 H69C 109.5 . . ?
C695 C697 H69D 109.5 . . ?
C695 C697 H69E 109.5 . . ?
C695 C697 H69F 109.5 . . ?
H69D C697 H69E 109.5 . . ?
H69D C697 H69F 109.5 . . ?
H69E C697 H69F 109.5 . . ?
C695 C698 H69G 109.5 . . ?
C695 C698 H69H 109.5 . . ?
C695 C698 H69I 109.5 . . ?
H69G C698 H69H 109.5 . . ?
H69G C698 H69I 109.5 . . ?
H69H C698 H69I 109.5 . . ?
C691 C699 C700 108.9(11) . . ?
C691 C699 C702 110.3(10) . . ?
C701 C699 C691 112.0(10) . . ?
C701 C699 C700 112.9(11) . . ?
C701 C699 C702 104.1(12) . . ?
C702 C699 C700 108.4(14) . . ?
C699 C700 H70A 109.5 . . ?
C699 C700 H70B 109.5 . . ?
C699 C700 H70D 109.5 . . ?
H70A C700 H70B 109.5 . . ?
H70A C700 H70D 109.5 . . ?
H70B C700 H70D 109.5 . . ?
C699 C701 H70E 109.5 . . ?
C699 C701 H70F 109.5 . . ?
C699 C701 H70G 109.5 . . ?
H70E C701 H70F 109.5 . . ?
H70E C701 H70G 109.5 . . ?
H70F C701 H70G 109.5 . . ?
C699 C702 H70H 109.5 . . ?
C699 C702 H70I 109.5 . . ?
C699 C702 H70J 109.5 . . ?
H70H C702 H70I 109.5 . . ?
H70H C702 H70J 109.5 . . ?
H70I C702 H70J 109.5 . . ?
C96D C95D C686 110(3) . . ?
C96D C95D C98D 108.8(14) . . ?
C97D C95D C686 113(3) . . ?
C97D C95D C96D 110.3(14) . . ?
C97D C95D C98D 109.7(14) . . ?
C98D C95D C686 105(3) . . ?
C95D C96D H96D 109.5 . . ?
C95D C96D H96E 109.5 . . ?
C95D C96D H96F 109.5 . . ?
H96D C96D H96E 109.5 . . ?
H96D C96D H96F 109.5 . . ?
H96E C96D H96F 109.5 . . ?
C95D C97D H97D 109.5 . . ?
C95D C97D H97E 109.5 . . ?
C95D C97D H97F 109.5 . . ?
H97D C97D H97E 109.5 . . ?
H97D C97D H97F 109.5 . . ?
H97E C97D H97F 109.5 . . ?
C95D C98D H98D 109.5 . . ?
C95D C98D H98E 109.5 . . ?
C95D C98D H98F 109.5 . . ?
H98D C98D H98E 109.5 . . ?
H98D C98D H98F 109.5 . . ?
H98E C98D H98F 109.5 . . ?
C691 C99D C00D 104(5) . . ?
C01D C99D C691 123(3) . . ?
C01D C99D C00D 108.7(15) . . ?
C01D C99D C02D 110.3(15) . . ?
C02D C99D C691 100(5) . . ?
C02D C99D C00D 110.0(15) . . ?
C99D C00D H00D 109.5 . . ?
C99D C00D H00E 109.5 . . ?
C99D C00D H00F 109.5 . . ?
H00D C00D H00E 109.5 . . ?
H00D C00D H00F 109.5 . . ?
H00E C00D H00F 109.5 . . ?
C99D C01D H01D 109.5 . . ?
C99D C01D H01E 109.5 . . ?
C99D C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
C99D C02D H02D 109.5 . . ?
C99D C02D H02E 109.5 . . ?
C99D C02D H02F 109.5 . . ?
H02D C02D H02E 109.5 . . ?
H02D C02D H02F 109.5 . . ?
H02E C02D H02F 109.5 . . ?
C620 C703 C704 107.7(6) . . ?
C620 C703 C705 111.1(6) . . ?
C704 C703 C705 108.7(6) . . ?
C706 C703 C620 111.8(6) . . ?
C706 C703 C704 109.3(7) . . ?
C706 C703 C705 108.2(6) . . ?
C703 C704 H70K 109.5 . . ?
C703 C704 H70L 109.5 . . ?
C703 C704 H70M 109.5 . . ?
H70K C704 H70L 109.5 . . ?
H70K C704 H70M 109.5 . . ?
H70L C704 H70M 109.5 . . ?
C703 C705 H70N 109.5 . . ?
C703 C705 H70O 109.5 . . ?
C703 C705 H70P 109.5 . . ?
H70N C705 H70O 109.5 . . ?
H70N C705 H70P 109.5 . . ?
H70O C705 H70P 109.5 . . ?
C703 C706 H70Q 109.5 . . ?
C703 C706 H70R 109.5 . . ?
C703 C706 H70S 109.5 . . ?
H70Q C706 H70R 109.5 . . ?
H70Q C706 H70S 109.5 . . ?
H70R C706 H70S 109.5 . . ?
C708 C707 C625 112.6(7) . . ?
C708 C707 C709 111.3(8) . . ?
C708 C707 C710 108.1(8) . . ?
C709 C707 C625 108.2(7) . . ?
C709 C707 C710 105.6(7) . . ?
C710 C707 C625 110.9(7) . . ?
C707 C708 H70T 109.5 . . ?
C707 C708 H70U 109.5 . . ?
C707 C708 H70V 109.5 . . ?
H70T C708 H70U 109.5 . . ?
H70T C708 H70V 109.5 . . ?
H70U C708 H70V 109.5 . . ?
C707 C709 H70W 109.5 . . ?
C707 C709 H70X 109.5 . . ?
C707 C709 H70Y 109.5 . . ?
H70W C709 H70X 109.5 . . ?
H70W C709 H70Y 109.5 . . ?
H70X C709 H70Y 109.5 . . ?
C707 C710 H71A 109.5 . . ?
C707 C710 H71B 109.5 . . ?
C707 C710 H71C 109.5 . . ?
H71A C710 H71B 109.5 . . ?
H71A C710 H71C 109.5 . . ?
H71B C710 H71C 109.5 . . ?
C27 B1 C1 133.2(7) . . ?
C29 B1 C1 113.0(8) . . ?
C29 B1 C27 113.7(7) . . ?
C227 B201 C201 133.2(8) . . ?
C229 B201 C201 113.1(7) . . ?
C229 B201 C227 113.7(7) . . ?
C427 B401 C401 133.2(7) . . ?
C429 B401 C401 114.1(6) . . ?
C429 B401 C427 112.6(6) . . ?
C627 B601 C601 131.8(6) . . ?
C629 B601 C601 114.1(6) . . ?
C629 B601 C627 114.1(6) . . ?
C81A C79A C71 107(2) . . ?
C80A C79A C71 112(2) . . ?
C80A C79A C81A 117(3) . . ?
C82A C79A C71 109(2) . . ?
C82A C79A C81A 103(2) . . ?
C82A C79A C80A 109(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 C9 -174.6(8) . . . . ?
N1 C7 C12 C11 178.1(7) . . . . ?
N1 C7 C12 C13 0.8(8) . . . . ?
N1 C28 C29 C16 177.7(6) . . . . ?
N1 C28 C29 B1 5.6(11) . . . . ?
N2 C16 C29 C28 -176.6(6) . . . . ?
N2 C16 C29 B1 -4.9(10) . . . . ?
N2 C17 C18 C19 179.6(6) . . . . ?
N2 C17 C22 C21 179.5(6) . . . . ?
N2 C17 C22 C23 0.9(7) . . . . ?
N3 C2 C3 C4 180.0(6) . . . . ?
N3 C31 C32 C33 179.9(6) . . . . ?
N3 C31 C36 C35 178.0(6) . . . . ?
N3 C31 C36 C37 -1.5(8) . . . . ?
N4 C33 C34 C35 -179.2(6) . . . . ?
N4 C43 C44 C45 -175.1(8) . . . . ?
N4 C43 C48 C47 178.9(8) . . . . ?
N4 C43 C48 C49 -1.0(9) . . . . ?
N5 C40 C41 C42 172.8(6) . . . . ?
N5 C63 C64 C65 178.9(10) . . . . ?
N5 C63 C68 C67 180.0(8) . . . . ?
N5 C63 C68 C69 2.7(10) . . . . ?
N6 C9 C10 C11 -174.6(8) . . . . ?
N6 C83 C84 C85 176.8(14) . . . . ?
N6 C83 C88 C87 -168.0(15) . . . . ?
N6 C83 C88 C89 4.6(17) . . . . ?
N201 C207 C208 C209 -177.7(7) . . . . ?
N201 C207 C212 C211 175.8(6) . . . . ?
N201 C207 C212 C213 0.2(7) . . . . ?
N201 C228 C229 C216 -177.7(6) . . . . ?
N201 C228 C229 B201 0.6(10) . . . . ?
N202 C216 C229 C228 -175.9(5) . . . . ?
N202 C216 C229 B201 5.9(9) . . . . ?
N202 C217 C218 C219 -174.5(6) . . . . ?
N202 C217 C222 C221 175.1(6) . . . . ?
N202 C217 C222 C223 -1.3(8) . . . . ?
N203 C202 C203 C204 -178.8(6) . . . . ?
N203 C231 C232 C233 -177.0(6) . . . . ?
N203 C231 C236 C235 178.3(6) . . . . ?
N203 C231 C236 C237 3.1(7) . . . . ?
N204 C233 C234 C235 -177.5(6) . . . . ?
N204 C243 C244 C245 -178.6(7) . . . . ?
N204 C243 C248 C247 178.5(7) . . . . ?
N204 C243 C248 C249 -0.5(8) . . . . ?
N205 C240 C241 C242 -177.2(6) . . . . ?
N205 C263 C264 C265 176.6(8) . . . . ?
N205 C263 C268 C267 -176.1(8) . . . . ?
N205 C263 C268 C269 1.0(10) . . . . ?
N206 C209 C210 C211 177.6(6) . . . . ?
N206 C283 C284 C285 173.8(8) . . . . ?
N206 C283 C288 C287 -176.9(7) . . . . ?
N206 C283 C288 C289 -0.4(9) . . . . ?
N401 C407 C408 C409 176.1(7) . . . . ?
N401 C407 C412 C411 -178.2(7) . . . . ?
N401 C407 C412 C413 -1.2(8) . . . . ?
N401 C428 C429 C416 -174.4(6) . . . . ?
N401 C428 C429 B401 -4.8(11) . . . . ?
N402 C416 C429 C428 174.7(6) . . . . ?
N402 C416 C429 B401 5.9(11) . . . . ?
N402 C417 C418 C419 179.6(7) . . . . ?
N402 C417 C422 C421 -179.8(6) . . . . ?
N402 C417 C422 C423 -1.0(8) . . . . ?
N403 C402 C403 C404 -175.2(7) . . . . ?
N403 C431 C432 C433 -179.6(6) . . . . ?
N403 C431 C436 C435 -178.7(6) . . . . ?
N403 C431 C436 C437 2.2(8) . . . . ?
N404 C433 C434 C435 -176.8(6) . . . . ?
N404 C443 C444 C445 176.8(6) . . . . ?
N404 C443 C448 C447 -177.2(6) . . . . ?
N404 C443 C448 C449 -0.3(8) . . . . ?
N406 C409 C410 C411 -176.6(7) . . . . ?
N406 C483 C484 C485 -179(6) . . . . ?
N406 C483 C488 C487 177(5) . . . . ?
N406 C483 C488 C489 -2(6) . . . . ?
N406 C83C C84C C85C -179(5) . . . . ?
N406 C83C C88C C87C -179(5) . . . . ?
N406 C83C C88C C489 -1(6) . . . . ?
N601 C607 C608 C609 176.4(8) . . . . ?
N601 C607 C612 C611 -176.6(7) . . . . ?
N601 C607 C612 C613 -0.5(8) . . . . ?
N601 C628 C629 C616 178.8(7) . . . . ?
N601 C628 C629 B601 -1.6(11) . . . . ?
N602 C616 C629 C628 176.3(6) . . . . ?
N602 C616 C629 B601 -3.4(11) . . . . ?
N602 C617 C618 C619 175.8(7) . . . . ?
N602 C617 C622 C621 -175.2(6) . . . . ?
N602 C617 C622 C623 0.0(8) . . . . ?
N603 C602 C603 C604 178.4(6) . . . . ?
N603 C631 C632 C633 173.9(7) . . . . ?
N603 C631 C636 C635 -178.3(6) . . . . ?
N603 C631 C636 C637 -1.1(7) . . . . ?
N604 C633 C634 C635 175.6(6) . . . . ?
N604 C643 C644 C645 -176.8(6) . . . . ?
N604 C643 C648 C647 176.9(6) . . . . ?
N604 C643 C648 C649 0.5(7) . . . . ?
N605 C640 C641 C642 177.2(7) . . . . ?
N605 C663 C664 C665 -177.6(10) . . . . ?
N605 C663 C668 C667 178.4(8) . . . . ?
N605 C663 C668 C669 -0.3(10) . . . . ?
N606 C609 C610 C611 -175.9(8) . . . . ?
N606 C683 C684 C685 -178.0(8) . . . . ?
N606 C683 C688 C687 -180.0(6) . . . . ?
N606 C683 C688 C689 -0.5(9) . . . . ?
N405 C440 C441 C442 -179.2(8) . . . . ?
N405 C463 C464 C465 171.6(12) . . . . ?
N405 C463 C468 C467 -174.7(10) . . . . ?
N405 C463 C468 C469 -1.0(13) . . . . ?
N5C C440 C441 C442 -148(3) . . . . ?
N5C C63C C64C C65C 176(8) . . . . ?
N5C C63C C68C C67C -175(7) . . . . ?
N5C C63C C68C C69C -5(10) . . . . ?
C1 C2 C3 C4 -1.4(11) . . . . ?
C2 N3 C31 C32 -18.3(11) . . . . ?
C2 N3 C31 C36 160.5(7) . . . . ?
C2 N3 C42 C37 -163.5(6) . . . . ?
C2 N3 C42 C41 21.2(11) . . . . ?
C2 C1 C6 N1 179.9(6) . . . . ?
C2 C1 C6 C5 1.1(10) . . . . ?
C2 C1 B1 C27 21.8(11) . . . . ?
C2 C1 B1 C29 -162.0(6) . . . . ?
C2 C3 C4 C5 -1.6(11) . . . . ?
C3 C4 C5 C6 4.1(11) . . . . ?
C4 C5 C6 N1 177.2(6) . . . . ?
C4 C5 C6 C1 -4.0(11) . . . . ?
C6 N1 C7 C8 -16.2(14) . . . . ?
C6 N1 C7 C12 172.4(7) . . . . ?
C6 N1 C28 C13 -171.5(6) . . . . ?
C6 N1 C28 C29 14.0(11) . . . . ?
C6 C1 C2 N3 -179.9(6) . . . . ?
C6 C1 C2 C3 1.5(10) . . . . ?
C6 C1 B1 C27 -163.7(7) . . . . ?
C6 C1 B1 C29 12.5(9) . . . . ?
C7 N1 C6 C1 165.8(7) . . . . ?
C7 N1 C6 C5 -15.4(11) . . . . ?
C7 N1 C28 C13 4.7(8) . . . . ?
C7 N1 C28 C29 -169.7(7) . . . . ?
C7 C8 C9 N6 178.0(8) . . . . ?
C7 C8 C9 C10 -1.3(14) . . . . ?
C7 C12 C13 C14 174.0(8) . . . . ?
C7 C12 C13 C28 2.2(9) . . . . ?
C8 C7 C12 C11 5.5(11) . . . . ?
C8 C7 C12 C13 -171.8(7) . . . . ?
C8 C9 C10 C11 4.7(15) . . . . ?
C9 N6 C83 C84 13(2) . . . . ?
C9 N6 C83 C88 -161.5(12) . . . . ?
C9 N6 C94 C89 162.3(11) . . . . ?
C9 N6 C94 C93 -21.8(18) . . . . ?
C9 C10 C11 C12 -2.8(13) . . . . ?
C10 C11 C12 C7 -2.3(11) . . . . ?
C10 C11 C12 C13 174.1(8) . . . . ?
C11 C12 C13 C14 -2.8(16) . . . . ?
C11 C12 C13 C28 -174.5(8) . . . . ?
C12 C7 C8 C9 -3.9(12) . . . . ?
C12 C13 C14 C15 -171.1(8) . . . . ?
C12 C13 C28 N1 -4.3(9) . . . . ?
C12 C13 C28 C29 169.6(7) . . . . ?
C13 C14 C15 C16 2.5(11) . . . . ?
C13 C28 C29 C16 4.4(11) . . . . ?
C13 C28 C29 B1 -167.7(7) . . . . ?
C14 C13 C28 N1 -177.9(6) . . . . ?
C14 C13 C28 C29 -4.0(12) . . . . ?
C14 C15 C16 N2 173.1(7) . . . . ?
C14 C15 C16 C29 -2.0(10) . . . . ?
C15 C16 C29 C28 -1.2(9) . . . . ?
C15 C16 C29 B1 170.5(6) . . . . ?
C16 N2 C17 C18 18.5(11) . . . . ?
C16 N2 C17 C22 -164.3(6) . . . . ?
C16 N2 C30 C23 164.6(6) . . . . ?
C16 N2 C30 C27 -11.2(9) . . . . ?
C16 C29 B1 C1 171.2(6) . . . . ?
C16 C29 B1 C27 -11.8(9) . . . . ?
C17 N2 C16 C15 4.4(11) . . . . ?
C17 N2 C16 C29 179.7(6) . . . . ?
C17 N2 C30 C23 -2.0(7) . . . . ?
C17 N2 C30 C27 -177.9(6) . . . . ?
C17 C18 C19 C20 0.0(10) . . . . ?
C17 C22 C23 C24 172.5(7) . . . . ?
C17 C22 C23 C30 -2.1(7) . . . . ?
C18 C17 C22 C21 -3.1(10) . . . . ?
C18 C17 C22 C23 178.3(6) . . . . ?
C18 C19 C20 C21 -2.5(10) . . . . ?
C18 C19 C20 C103 177.0(6) . . . . ?
C19 C20 C21 C22 2.2(10) . . . . ?
C19 C20 C103 C104 -70.7(8) . . . . ?
C19 C20 C103 C105 42.9(10) . . . . ?
C19 C20 C103 C106 171.7(7) . . . . ?
C20 C21 C22 C17 0.5(10) . . . . ?
C20 C21 C22 C23 178.7(6) . . . . ?
C21 C20 C103 C104 108.8(8) . . . . ?
C21 C20 C103 C105 -137.7(8) . . . . ?
C21 C20 C103 C106 -8.9(10) . . . . ?
C21 C22 C23 C24 -5.9(13) . . . . ?
C21 C22 C23 C30 179.5(7) . . . . ?
C22 C17 C18 C19 2.8(10) . . . . ?
C22 C23 C24 C25 -169.8(7) . . . . ?
C22 C23 C30 N2 2.6(7) . . . . ?
C22 C23 C30 C27 178.5(6) . . . . ?
C23 C24 C25 C26 -8.5(9) . . . . ?
C23 C24 C25 C107 174.3(6) . . . . ?
C24 C23 C30 N2 -173.0(5) . . . . ?
C24 C23 C30 C27 2.9(10) . . . . ?
C24 C25 C26 C27 6.0(10) . . . . ?
C24 C25 C107 C108 -42.4(9) . . . . ?
C24 C25 C107 C109 -162.1(6) . . . . ?
C24 C25 C107 C110 76.9(8) . . . . ?
C25 C26 C27 C30 0.5(9) . . . . ?
C25 C26 C27 B1 177.0(6) . . . . ?
C26 C25 C107 C108 140.5(6) . . . . ?
C26 C25 C107 C109 20.8(9) . . . . ?
C26 C25 C107 C110 -100.3(8) . . . . ?
C26 C27 C30 N2 170.2(6) . . . . ?
C26 C27 C30 C23 -5.1(9) . . . . ?
C26 C27 B1 C1 16.5(12) . . . . ?
C26 C27 B1 C29 -159.7(7) . . . . ?
C28 N1 C6 C1 -19.1(10) . . . . ?
C28 N1 C6 C5 159.7(7) . . . . ?
C28 N1 C7 C8 168.1(8) . . . . ?
C28 N1 C7 C12 -3.3(8) . . . . ?
C28 C13 C14 C15 0.3(11) . . . . ?
C28 C29 B1 C1 -17.6(9) . . . . ?
C28 C29 B1 C27 159.3(6) . . . . ?
C30 N2 C16 C15 -158.6(6) . . . . ?
C30 N2 C16 C29 16.7(9) . . . . ?
C30 N2 C17 C18 -176.5(7) . . . . ?
C30 N2 C17 C22 0.6(7) . . . . ?
C30 C23 C24 C25 4.3(10) . . . . ?
C30 C27 B1 C1 -167.1(7) . . . . ?
C30 C27 B1 C29 16.8(8) . . . . ?
C31 N3 C2 C1 80.3(9) . . . . ?
C31 N3 C2 C3 -101.0(8) . . . . ?
C31 N3 C42 C37 -4.7(8) . . . . ?
C31 N3 C42 C41 -179.9(7) . . . . ?
C31 C32 C33 N4 178.6(6) . . . . ?
C31 C32 C33 C34 1.3(10) . . . . ?
C31 C36 C37 C38 180.0(8) . . . . ?
C31 C36 C37 C42 -1.3(8) . . . . ?
C32 C31 C36 C35 -3.1(11) . . . . ?
C32 C31 C36 C37 177.4(6) . . . . ?
C32 C33 C34 C35 -1.9(11) . . . . ?
C33 N4 C43 C44 13.4(14) . . . . ?
C33 N4 C43 C48 -160.2(8) . . . . ?
C33 N4 C54 C49 161.7(7) . . . . ?
C33 N4 C54 C53 -16.6(14) . . . . ?
C33 C34 C35 C36 0.0(11) . . . . ?
C34 C35 C36 C31 2.4(10) . . . . ?
C34 C35 C36 C37 -178.3(8) . . . . ?
C35 C36 C37 C38 0.6(15) . . . . ?
C35 C36 C37 C42 179.4(8) . . . . ?
C36 C31 C32 C33 1.2(10) . . . . ?
C36 C37 C38 C39 178.0(8) . . . . ?
C36 C37 C42 N3 3.7(8) . . . . ?
C36 C37 C42 C41 179.4(6) . . . . ?
C37 C38 C39 C40 1.5(11) . . . . ?
C38 C37 C42 N3 -177.4(6) . . . . ?
C38 C37 C42 C41 -1.7(11) . . . . ?
C38 C39 C40 N5 -174.8(7) . . . . ?
C38 C39 C40 C41 -0.1(12) . . . . ?
C39 C40 C41 C42 -2.2(11) . . . . ?
C40 N5 C63 C64 7.3(16) . . . . ?
C40 N5 C63 C68 -173.1(7) . . . . ?
C40 N5 C74 C69 172.5(7) . . . . ?
C40 N5 C74 C73 -9.3(13) . . . . ?
C40 C41 C42 N3 177.9(7) . . . . ?
C40 C41 C42 C37 3.1(11) . . . . ?
C42 N3 C2 C1 -125.6(7) . . . . ?
C42 N3 C2 C3 53.0(9) . . . . ?
C42 N3 C31 C32 -175.1(7) . . . . ?
C42 N3 C31 C36 3.7(7) . . . . ?
C42 C37 C38 C39 -0.6(11) . . . . ?
C43 N4 C33 C32 -58.6(11) . . . . ?
C43 N4 C33 C34 118.8(9) . . . . ?
C43 N4 C54 C49 0.4(9) . . . . ?
C43 N4 C54 C53 -177.9(9) . . . . ?
C43 C44 C45 C46 0.0(13) . . . . ?
C43 C48 C49 C50 177.9(9) . . . . ?
C43 C48 C49 C54 1.2(9) . . . . ?
C44 C43 C48 C47 4.5(13) . . . . ?
C44 C43 C48 C49 -175.4(7) . . . . ?
C44 C45 C46 C47 -0.7(12) . . . . ?
C44 C45 C46 C55 174.7(8) . . . . ?
C45 C46 C47 C48 3.3(13) . . . . ?
C45 C46 C55 C56 50.4(9) . . . . ?
C45 C46 C55 C57 -68.3(9) . . . . ?
C45 C46 C55 C58 172.7(8) . . . . ?
C46 C47 C48 C43 -5.3(13) . . . . ?
C46 C47 C48 C49 174.6(8) . . . . ?
C47 C46 C55 C56 -134.5(8) . . . . ?
C47 C46 C55 C57 106.8(9) . . . . ?
C47 C46 C55 C58 -12.2(12) . . . . ?
C47 C48 C49 C50 -2.0(17) . . . . ?
C47 C48 C49 C54 -178.6(9) . . . . ?
C48 C43 C44 C45 -1.8(12) . . . . ?
C48 C49 C50 C51 -175.2(9) . . . . ?
C48 C49 C54 N4 -1.0(9) . . . . ?
C48 C49 C54 C53 177.5(8) . . . . ?
C49 C50 C51 C52 -1.2(13) . . . . ?
C49 C50 C51 C59 172.3(9) . . . . ?
C50 C49 C54 N4 -178.3(7) . . . . ?
C50 C49 C54 C53 0.2(13) . . . . ?
C50 C51 C52 C53 -0.2(14) . . . . ?
C50 C51 C59 C60 48.7(13) . . . . ?
C50 C51 C59 C61 -70.3(12) . . . . ?
C50 C51 C59 C62 172.1(11) . . . . ?
C51 C52 C53 C54 1.5(14) . . . . ?
C52 C51 C59 C60 -138.3(9) . . . . ?
C52 C51 C59 C61 102.7(10) . . . . ?
C52 C51 C59 C62 -14.9(16) . . . . ?
C52 C53 C54 N4 176.7(8) . . . . ?
C52 C53 C54 C49 -1.4(13) . . . . ?
C54 N4 C33 C32 144.0(7) . . . . ?
C54 N4 C33 C34 -38.7(11) . . . . ?
C54 N4 C43 C44 174.0(9) . . . . ?
C54 N4 C43 C48 0.3(9) . . . . ?
C54 C49 C50 C51 1.2(13) . . . . ?
C55 C46 C47 C48 -171.9(7) . . . . ?
C59 C51 C52 C53 -173.4(9) . . . . ?
C63 N5 C40 C39 -71.1(11) . . . . ?
C63 N5 C40 C41 114.0(10) . . . . ?
C63 N5 C74 C69 2.5(9) . . . . ?
C63 N5 C74 C73 -179.3(8) . . . . ?
C63 C64 C65 C66 -1.7(17) . . . . ?
C63 C68 C69 C70 -179.1(9) . . . . ?
C63 C68 C69 C74 -1.2(10) . . . . ?
C64 C63 C68 C67 -0.4(14) . . . . ?
C64 C63 C68 C69 -177.6(9) . . . . ?
C64 C65 C66 C67 5.2(18) . . . . ?
C64 C65 C66 C75 -178.3(12) . . . . ?
C65 C66 C67 C68 -6.2(16) . . . . ?
C65 C66 C75 C76 55.1(15) . . . . ?
C65 C66 C75 C77 169.9(12) . . . . ?
C65 C66 C75 C78 -61.0(17) . . . . ?
C66 C67 C68 C63 3.9(15) . . . . ?
C66 C67 C68 C69 -179.7(10) . . . . ?
C67 C66 C75 C76 -128.5(13) . . . . ?
C67 C66 C75 C77 -14(2) . . . . ?
C67 C66 C75 C78 115.4(14) . . . . ?
C67 C68 C69 C70 4.1(18) . . . . ?
C67 C68 C69 C74 -178.0(9) . . . . ?
C68 C63 C64 C65 -0.7(16) . . . . ?
C68 C69 C70 C71 179.4(9) . . . . ?
C68 C69 C74 N5 -0.8(9) . . . . ?
C68 C69 C74 C73 -179.2(8) . . . . ?
C69 C70 C71 C72 -0.6(12) . . . . ?
C69 C70 C71 C79 -179.5(12) . . . . ?
C69 C70 C71 C79A 175.4(13) . . . . ?
C70 C69 C74 N5 177.5(7) . . . . ?
C70 C69 C74 C73 -0.9(12) . . . . ?
C70 C71 C72 C73 -1.4(13) . . . . ?
C70 C71 C79 C80 -59(2) . . . . ?
C70 C71 C79 C81 -178.2(19) . . . . ?
C70 C71 C79 C82 63(2) . . . . ?
C70 C71 C79A C81A 121(2) . . . . ?
C70 C71 C79A C80A -110(2) . . . . ?
C70 C71 C79A C82A 10(3) . . . . ?
C71 C72 C73 C74 2.2(13) . . . . ?
C72 C71 C79 C80 122.6(19) . . . . ?
C72 C71 C79 C81 3(3) . . . . ?
C72 C71 C79 C82 -115.3(18) . . . . ?
C72 C71 C79A C81A -63(2) . . . . ?
C72 C71 C79A C80A 66(2) . . . . ?
C72 C71 C79A C82A -174(2) . . . . ?
C72 C73 C74 N5 -179.0(8) . . . . ?
C72 C73 C74 C69 -1.0(12) . . . . ?
C74 N5 C40 C39 120.6(9) . . . . ?
C74 N5 C40 C41 -54.3(11) . . . . ?
C74 N5 C63 C64 177.2(10) . . . . ?
C74 N5 C63 C68 -3.2(10) . . . . ?
C74 C69 C70 C71 1.7(13) . . . . ?
C75 C66 C67 C68 177.5(11) . . . . ?
C79 C71 C72 C73 177.3(13) . . . . ?
C83 N6 C9 C8 77.5(14) . . . . ?
C83 N6 C9 C10 -103.2(14) . . . . ?
C83 N6 C94 C89 6.7(13) . . . . ?
C83 N6 C94 C93 -177.5(12) . . . . ?
C83 C84 C85 C86 -4(2) . . . . ?
C83 C88 C89 C90 175.7(14) . . . . ?
C83 C88 C89 C94 -0.3(17) . . . . ?
C84 C83 C88 C87 17(2) . . . . ?
C84 C83 C88 C89 -170.6(13) . . . . ?
C84 C85 C86 C87 10(2) . . . . ?
C84 C85 C86 C95 178.0(15) . . . . ?
C85 C86 C87 C88 -2(3) . . . . ?
C85 C86 C95 C96 61.7(17) . . . . ?
C85 C86 C95 C97 -58.7(17) . . . . ?
C85 C86 C95 C98 178.7(13) . . . . ?
C86 C87 C88 C83 -11(3) . . . . ?
C86 C87 C88 C89 178.7(17) . . . . ?
C87 C86 C95 C96 -131.4(16) . . . . ?
C87 C86 C95 C97 108.2(16) . . . . ?
C87 C86 C95 C98 -14(2) . . . . ?
C87 C88 C89 C90 -13(3) . . . . ?
C87 C88 C89 C94 171(2) . . . . ?
C88 C83 C84 C85 -9(2) . . . . ?
C88 C89 C90 C91 -179.5(17) . . . . ?
C88 C89 C94 N6 -4.0(16) . . . . ?
C88 C89 C94 C93 -179.9(13) . . . . ?
C89 C90 C91 C92 1(2) . . . . ?
C89 C90 C91 C99 176.7(12) . . . . ?
C90 C89 C94 N6 179.3(11) . . . . ?
C90 C89 C94 C93 3(2) . . . . ?
C90 C91 C92 C93 2(3) . . . . ?
C90 C91 C99 C100 51.8(17) . . . . ?
C90 C91 C99 C101 174.1(14) . . . . ?
C90 C91 C99 C102 -64.6(17) . . . . ?
C91 C92 C93 C94 -3(2) . . . . ?
C92 C91 C99 C100 -133.1(16) . . . . ?
C92 C91 C99 C101 -11(2) . . . . ?
C92 C91 C99 C102 110.4(17) . . . . ?
C92 C93 C94 N6 -175.7(11) . . . . ?
C92 C93 C94 C89 -0.3(19) . . . . ?
C94 N6 C9 C8 -72.5(13) . . . . ?
C94 N6 C9 C10 106.9(12) . . . . ?
C94 N6 C83 C84 168.0(14) . . . . ?
C94 N6 C83 C88 -6.6(14) . . . . ?
C94 C89 C90 C91 -4(2) . . . . ?
C95 C86 C87 C88 -169.6(16) . . . . ?
C99 C91 C92 C93 -173.0(13) . . . . ?
C103 C20 C21 C22 -177.2(6) . . . . ?
C107 C25 C26 C27 -176.8(6) . . . . ?
C201 C202 C203 C204 -1.9(9) . . . . ?
C202 N203 C231 C232 10.2(11) . . . . ?
C202 N203 C231 C236 -167.2(6) . . . . ?
C202 N203 C242 C237 166.4(6) . . . . ?
C202 N203 C242 C241 -17.0(11) . . . . ?
C202 C201 C206 N201 -165.8(6) . . . . ?
C202 C201 C206 C205 14.2(9) . . . . ?
C202 C201 B201 C227 -13.6(11) . . . . ?
C202 C201 B201 C229 165.8(6) . . . . ?
C202 C203 C204 C205 7.7(10) . . . . ?
C203 C204 C205 C206 -2.2(10) . . . . ?
C204 C205 C206 N201 171.0(6) . . . . ?
C204 C205 C206 C201 -9.0(9) . . . . ?
C206 N201 C207 C208 7.4(13) . . . . ?
C206 N201 C207 C212 -172.9(6) . . . . ?
C206 N201 C228 C213 174.7(6) . . . . ?
C206 N201 C228 C229 -2.3(9) . . . . ?
C206 C201 C202 N203 167.9(6) . . . . ?
C206 C201 C202 C203 -8.9(8) . . . . ?
C206 C201 B201 C227 163.5(7) . . . . ?
C206 C201 B201 C229 -17.0(9) . . . . ?
C207 N201 C206 C201 163.6(6) . . . . ?
C207 N201 C206 C205 -16.3(10) . . . . ?
C207 N201 C228 C213 1.7(7) . . . . ?
C207 N201 C228 C229 -175.2(6) . . . . ?
C207 C208 C209 N206 -178.0(6) . . . . ?
C207 C208 C209 C210 -0.4(11) . . . . ?
C207 C212 C213 C214 -174.7(7) . . . . ?
C207 C212 C213 C228 0.9(7) . . . . ?
C208 C207 C212 C211 -4.4(10) . . . . ?
C208 C207 C212 C213 180.0(5) . . . . ?
C208 C209 C210 C211 -0.1(11) . . . . ?
C209 N206 C283 C284 -2.4(14) . . . . ?
C209 N206 C283 C288 178.8(7) . . . . ?
C209 N206 C294 C289 -178.4(8) . . . . ?
C209 N206 C294 C293 1.1(15) . . . . ?
C209 C210 C211 C212 -1.7(11) . . . . ?
C210 C211 C212 C207 4.0(11) . . . . ?
C210 C211 C212 C213 178.2(7) . . . . ?
C211 C212 C213 C214 10.5(13) . . . . ?
C211 C212 C213 C228 -174.0(8) . . . . ?
C212 C207 C208 C209 2.5(9) . . . . ?
C212 C213 C214 C215 -179.4(7) . . . . ?
C212 C213 C228 N201 -1.6(8) . . . . ?
C212 C213 C228 C229 175.2(6) . . . . ?
C213 C214 C215 C216 -0.6(10) . . . . ?
C213 C228 C229 C216 5.9(10) . . . . ?
C213 C228 C229 B201 -175.8(7) . . . . ?
C214 C213 C228 N201 174.8(5) . . . . ?
C214 C213 C228 C229 -8.4(10) . . . . ?
C214 C215 C216 N202 173.1(6) . . . . ?
C214 C215 C216 C229 -1.9(10) . . . . ?
C215 C216 C229 C228 -0.6(9) . . . . ?
C215 C216 C229 B201 -178.7(7) . . . . ?
C216 N202 C217 C218 -6.0(11) . . . . ?
C216 N202 C217 C222 176.0(6) . . . . ?
C216 N202 C230 C223 -175.1(5) . . . . ?
C216 N202 C230 C227 9.4(10) . . . . ?
C216 C229 B201 C201 -173.4(6) . . . . ?
C216 C229 B201 C227 6.2(10) . . . . ?
C217 N202 C216 C215 -4.5(11) . . . . ?
C217 N202 C216 C229 170.8(6) . . . . ?
C217 N202 C230 C223 1.3(7) . . . . ?
C217 N202 C230 C227 -174.2(6) . . . . ?
C217 C218 C219 C220 -1.4(11) . . . . ?
C217 C222 C223 C224 -171.9(8) . . . . ?
C217 C222 C223 C230 2.0(8) . . . . ?
C218 C217 C222 C221 -3.2(11) . . . . ?
C218 C217 C222 C223 -179.5(6) . . . . ?
C218 C219 C220 C221 -1.0(11) . . . . ?
C218 C219 C220 C303 175.6(7) . . . . ?
C219 C220 C221 C222 1.4(10) . . . . ?
C219 C220 C303 C304 58.7(9) . . . . ?
C219 C220 C303 C305 -60.1(9) . . . . ?
C219 C220 C303 C306 -179.8(7) . . . . ?
C220 C221 C222 C217 0.6(10) . . . . ?
C220 C221 C222 C223 175.9(7) . . . . ?
C221 C220 C303 C304 -124.8(8) . . . . ?
C221 C220 C303 C305 116.4(8) . . . . ?
C221 C220 C303 C306 -3.4(9) . . . . ?
C221 C222 C223 C224 12.3(13) . . . . ?
C221 C222 C223 C230 -173.8(7) . . . . ?
C222 C217 C218 C219 3.4(11) . . . . ?
C222 C223 C224 C225 176.2(7) . . . . ?
C222 C223 C230 N202 -2.0(8) . . . . ?
C222 C223 C230 C227 173.7(6) . . . . ?
C223 C224 C225 C226 3.6(10) . . . . ?
C223 C224 C225 C307 -175.2(7) . . . . ?
C224 C223 C230 N202 173.0(6) . . . . ?
C224 C223 C230 C227 -11.3(10) . . . . ?
C224 C225 C226 C227 -2.1(11) . . . . ?
C224 C225 C307 C308 47.1(10) . . . . ?
C224 C225 C307 C309 165.4(6) . . . . ?
C224 C225 C307 C310 -73.7(8) . . . . ?
C225 C226 C227 C230 -5.5(10) . . . . ?
C225 C226 C227 B201 178.3(7) . . . . ?
C226 C225 C307 C308 -131.5(8) . . . . ?
C226 C225 C307 C309 -13.2(11) . . . . ?
C226 C225 C307 C310 107.6(8) . . . . ?
C226 C227 C230 N202 -172.8(6) . . . . ?
C226 C227 C230 C223 12.2(9) . . . . ?
C226 C227 B201 C201 -15.0(13) . . . . ?
C226 C227 B201 C229 165.5(7) . . . . ?
C228 N201 C206 C201 -7.2(9) . . . . ?
C228 N201 C206 C205 172.8(5) . . . . ?
C228 N201 C207 C208 179.1(7) . . . . ?
C228 N201 C207 C212 -1.2(7) . . . . ?
C228 C213 C214 C215 5.3(10) . . . . ?
C228 C229 B201 C201 8.6(9) . . . . ?
C228 C229 B201 C227 -171.8(6) . . . . ?
C230 N202 C216 C215 170.8(6) . . . . ?
C230 N202 C216 C229 -13.8(9) . . . . ?
C230 N202 C217 C218 178.1(7) . . . . ?
C230 N202 C217 C222 0.0(7) . . . . ?
C230 C223 C224 C225 3.0(10) . . . . ?
C230 C227 B201 C201 168.8(7) . . . . ?
C230 C227 B201 C229 -10.6(9) . . . . ?
C231 N203 C202 C201 -59.4(8) . . . . ?
C231 N203 C202 C203 117.4(7) . . . . ?
C231 N203 C242 C237 4.2(7) . . . . ?
C231 N203 C242 C241 -179.2(6) . . . . ?
C231 C232 C233 N204 177.8(6) . . . . ?
C231 C232 C233 C234 -1.0(10) . . . . ?
C231 C236 C237 C238 179.1(8) . . . . ?
C231 C236 C237 C242 -0.6(7) . . . . ?
C232 C231 C236 C235 0.8(10) . . . . ?
C232 C231 C236 C237 -174.4(6) . . . . ?
C232 C233 C234 C235 1.3(10) . . . . ?
C233 N204 C243 C244 -1.7(12) . . . . ?
C233 N204 C243 C248 179.0(6) . . . . ?
C233 N204 C254 C249 -178.8(6) . . . . ?
C233 N204 C254 C253 5.3(11) . . . . ?
C233 C234 C235 C236 -0.6(10) . . . . ?
C234 C235 C236 C231 -0.5(10) . . . . ?
C234 C235 C236 C237 173.4(7) . . . . ?
C235 C236 C237 C238 4.7(13) . . . . ?
C235 C236 C237 C242 -175.0(7) . . . . ?
C236 C231 C232 C233 0.0(10) . . . . ?
C236 C237 C238 C239 -179.8(7) . . . . ?
C236 C237 C242 N203 -2.2(7) . . . . ?
C236 C237 C242 C241 -179.1(6) . . . . ?
C237 C238 C239 C240 0.4(11) . . . . ?
C238 C237 C242 N203 178.0(6) . . . . ?
C238 C237 C242 C241 1.0(10) . . . . ?
C238 C239 C240 N205 178.2(6) . . . . ?
C238 C239 C240 C241 -1.8(11) . . . . ?
C239 C240 C241 C242 2.8(10) . . . . ?
C240 N205 C263 C264 13.4(14) . . . . ?
C240 N205 C263 C268 -172.1(8) . . . . ?
C240 N205 C274 C269 171.3(8) . . . . ?
C240 N205 C274 C273 -7.4(15) . . . . ?
C240 C241 C242 N203 -178.6(6) . . . . ?
C240 C241 C242 C237 -2.4(10) . . . . ?
C242 N203 C202 C201 140.9(6) . . . . ?
C242 N203 C202 C203 -42.3(9) . . . . ?
C242 N203 C231 C232 172.8(7) . . . . ?
C242 N203 C231 C236 -4.5(7) . . . . ?
C242 C237 C238 C239 0.0(11) . . . . ?
C243 N204 C233 C232 56.1(9) . . . . ?
C243 N204 C233 C234 -125.0(7) . . . . ?
C243 N204 C254 C249 -0.4(8) . . . . ?
C243 N204 C254 C253 -176.3(7) . . . . ?
C243 C244 C245 C246 0.3(12) . . . . ?
C243 C248 C249 C250 177.9(8) . . . . ?
C243 C248 C249 C254 0.3(8) . . . . ?
C244 C243 C248 C247 -0.9(11) . . . . ?
C244 C243 C248 C249 -180.0(7) . . . . ?
C244 C245 C246 C247 -1.0(13) . . . . ?
C244 C245 C246 C255 -179.3(8) . . . . ?
C245 C246 C247 C248 0.8(12) . . . . ?
C245 C246 C255 C256 -54.0(11) . . . . ?
C245 C246 C255 C257 -173.1(9) . . . . ?
C245 C246 C255 C258 65.4(11) . . . . ?
C246 C247 C248 C243 0.1(12) . . . . ?
C246 C247 C248 C249 178.9(8) . . . . ?
C247 C246 C255 C256 127.8(8) . . . . ?
C247 C246 C255 C257 8.7(13) . . . . ?
C247 C246 C255 C258 -112.8(9) . . . . ?
C247 C248 C249 C250 -1.0(15) . . . . ?
C247 C248 C249 C254 -178.6(8) . . . . ?
C248 C243 C244 C245 0.6(11) . . . . ?
C248 C249 C250 C251 -178.5(8) . . . . ?
C248 C249 C254 N204 0.1(8) . . . . ?
C248 C249 C254 C253 176.4(6) . . . . ?
C249 C250 C251 C252 1.7(12) . . . . ?
C249 C250 C251 C259 -178.3(8) . . . . ?
C250 C249 C254 N204 -177.9(6) . . . . ?
C250 C249 C254 C253 -1.6(11) . . . . ?
C250 C251 C252 C253 0.4(12) . . . . ?
C250 C251 C259 C260 -62.3(11) . . . . ?
C250 C251 C259 C261 56.7(12) . . . . ?
C250 C251 C259 C262 174.4(8) . . . . ?
C251 C252 C253 C254 -3.0(11) . . . . ?
C252 C251 C259 C260 117.6(10) . . . . ?
C252 C251 C259 C261 -123.3(9) . . . . ?
C252 C251 C259 C262 -5.6(13) . . . . ?
C252 C253 C254 N204 179.0(7) . . . . ?
C252 C253 C254 C249 3.5(10) . . . . ?
C254 N204 C233 C232 -125.8(7) . . . . ?
C254 N204 C233 C234 53.1(9) . . . . ?
C254 N204 C243 C244 179.9(7) . . . . ?
C254 N204 C243 C248 0.6(8) . . . . ?
C254 C249 C250 C251 -1.1(12) . . . . ?
C255 C246 C247 C248 179.0(8) . . . . ?
C259 C251 C252 C253 -179.6(8) . . . . ?
C263 N205 C240 C239 -124.9(8) . . . . ?
C263 N205 C240 C241 55.2(10) . . . . ?
C263 N205 C274 C269 -0.3(10) . . . . ?
C263 N205 C274 C273 -179.0(9) . . . . ?
C263 C264 C265 C266 -4.0(14) . . . . ?
C263 C268 C269 C270 -177.8(10) . . . . ?
C263 C268 C269 C274 -1.1(11) . . . . ?
C264 C263 C268 C267 -1.1(14) . . . . ?
C264 C263 C268 C269 176.0(8) . . . . ?
C264 C265 C266 C267 3.7(15) . . . . ?
C264 C265 C266 C275 -178.1(10) . . . . ?
C265 C266 C267 C268 -2.0(16) . . . . ?
C265 C266 C275 C276 -62.2(13) . . . . ?
C265 C266 C275 C277 54.6(15) . . . . ?
C265 C266 C275 C278 -179.2(11) . . . . ?
C266 C267 C268 C263 0.7(15) . . . . ?
C266 C267 C268 C269 -175.2(11) . . . . ?
C267 C266 C275 C276 116.0(11) . . . . ?
C267 C266 C275 C277 -127.3(12) . . . . ?
C267 C266 C275 C278 -1.1(17) . . . . ?
C267 C268 C269 C270 -2(2) . . . . ?
C267 C268 C269 C274 175.2(11) . . . . ?
C268 C263 C264 C265 2.7(13) . . . . ?
C268 C269 C270 C271 178.4(11) . . . . ?
C268 C269 C274 N205 0.9(11) . . . . ?
C268 C269 C274 C273 179.7(9) . . . . ?
C269 C270 C271 C272 0.1(17) . . . . ?
C269 C270 C271 C279 163.4(12) . . . . ?
C269 C270 C271 C79B -161.0(11) . . . . ?
C270 C269 C274 N205 178.1(8) . . . . ?
C270 C269 C274 C273 -3.1(15) . . . . ?
C270 C271 C272 C273 -1.2(17) . . . . ?
C270 C271 C279 C280 -74.0(15) . . . . ?
C270 C271 C279 C281 162.2(13) . . . . ?
C270 C271 C279 C282 39(2) . . . . ?
C270 C271 C79B C80B 101.8(19) . . . . ?
C270 C271 C79B C81B -139.3(17) . . . . ?
C270 C271 C79B C82B -13(3) . . . . ?
C271 C272 C273 C274 0.2(15) . . . . ?
C272 C271 C279 C280 89.2(15) . . . . ?
C272 C271 C279 C281 -34.6(19) . . . . ?
C272 C271 C279 C282 -157.8(15) . . . . ?
C272 C271 C79B C80B -59(2) . . . . ?
C272 C271 C79B C81B 59(2) . . . . ?
C272 C271 C79B C82B -174(3) . . . . ?
C272 C273 C274 N205 -179.4(9) . . . . ?
C272 C273 C274 C269 2.0(14) . . . . ?
C274 N205 C240 C239 65.0(11) . . . . ?
C274 N205 C240 C241 -115.0(9) . . . . ?
C274 N205 C263 C264 -175.0(8) . . . . ?
C274 N205 C263 C268 -0.5(9) . . . . ?
C274 C269 C270 C271 2.0(15) . . . . ?
C275 C266 C267 C268 179.8(10) . . . . ?
C279 C271 C272 C273 -164.4(12) . . . . ?
C79B C271 C272 C273 160.2(11) . . . . ?
C283 N206 C209 C208 -80.1(10) . . . . ?
C283 N206 C209 C210 102.1(9) . . . . ?
C283 N206 C294 C289 0.6(10) . . . . ?
C283 N206 C294 C293 -179.9(10) . . . . ?
C283 C284 C285 C286 5.4(14) . . . . ?
C283 C288 C289 C290 178.5(10) . . . . ?
C283 C288 C289 C294 0.7(9) . . . . ?
C284 C283 C288 C287 4.3(13) . . . . ?
C284 C283 C288 C289 -179.2(8) . . . . ?
C284 C285 C286 C287 0.2(15) . . . . ?
C284 C285 C286 C295 -176.4(9) . . . . ?
C285 C286 C287 C288 -3.7(14) . . . . ?
C285 C286 C295 C296 -0.7(14) . . . . ?
C285 C286 C295 C297 123.8(11) . . . . ?
C285 C286 C295 C298 -115.6(9) . . . . ?
C286 C287 C288 C283 1.6(13) . . . . ?
C286 C287 C288 C289 -173.7(9) . . . . ?
C287 C286 C295 C296 -177.3(10) . . . . ?
C287 C286 C295 C297 -52.7(12) . . . . ?
C287 C286 C295 C298 67.9(11) . . . . ?
C287 C288 C289 C290 -5.8(17) . . . . ?
C287 C288 C289 C294 176.4(9) . . . . ?
C288 C283 C284 C285 -7.6(14) . . . . ?
C288 C289 C290 C291 -178.3(10) . . . . ?
C288 C289 C294 N206 -0.8(10) . . . . ?
C288 C289 C294 C293 179.7(8) . . . . ?
C289 C290 C291 C292 -2.2(16) . . . . ?
C289 C290 C291 C299 179.1(10) . . . . ?
C290 C289 C294 N206 -178.9(8) . . . . ?
C290 C289 C294 C293 1.6(14) . . . . ?
C290 C291 C292 C293 4.8(18) . . . . ?
C290 C291 C299 C300 67.1(13) . . . . ?
C290 C291 C299 C301 -56.1(15) . . . . ?
C290 C291 C299 C302 -174.9(11) . . . . ?
C291 C292 C293 C294 -4.1(18) . . . . ?
C292 C291 C299 C300 -111.6(13) . . . . ?
C292 C291 C299 C301 125.2(12) . . . . ?
C292 C291 C299 C302 6.4(18) . . . . ?
C292 C293 C294 N206 -178.6(10) . . . . ?
C292 C293 C294 C289 0.8(15) . . . . ?
C294 N206 C209 C208 98.7(10) . . . . ?
C294 N206 C209 C210 -79.1(10) . . . . ?
C294 N206 C283 C284 178.6(9) . . . . ?
C294 N206 C283 C288 -0.1(9) . . . . ?
C294 C289 C290 C291 -0.8(14) . . . . ?
C295 C286 C287 C288 172.9(8) . . . . ?
C299 C291 C292 C293 -176.5(12) . . . . ?
C303 C220 C221 C222 -175.2(6) . . . . ?
C307 C225 C226 C227 176.6(7) . . . . ?
C401 C402 C403 C404 2.5(12) . . . . ?
C402 N403 C431 C432 11.3(12) . . . . ?
C402 N403 C431 C436 -166.9(6) . . . . ?
C402 N403 C442 C437 167.9(6) . . . . ?
C402 N403 C442 C441 -12.2(11) . . . . ?
C402 C401 C406 N401 -178.3(7) . . . . ?
C402 C401 C406 C405 2.9(11) . . . . ?
C402 C401 B401 C427 -21.6(14) . . . . ?
C402 C401 B401 C429 160.5(7) . . . . ?
C402 C403 C404 C405 0.8(12) . . . . ?
C403 C404 C405 C406 -2.0(12) . . . . ?
C404 C405 C406 N401 -178.8(7) . . . . ?
C404 C405 C406 C401 0.0(12) . . . . ?
C406 N401 C407 C408 14.5(13) . . . . ?
C406 N401 C407 C412 -170.6(7) . . . . ?
C406 N401 C428 C413 170.5(6) . . . . ?
C406 N401 C428 C429 -13.8(10) . . . . ?
C406 C401 C402 N403 173.3(7) . . . . ?
C406 C401 C402 C403 -4.2(11) . . . . ?
C406 C401 B401 C427 165.1(8) . . . . ?
C406 C401 B401 C429 -12.7(10) . . . . ?
C407 N401 C406 C401 -168.4(7) . . . . ?
C407 N401 C406 C405 10.3(12) . . . . ?
C407 N401 C428 C413 -4.3(8) . . . . ?
C407 N401 C428 C429 171.4(7) . . . . ?
C407 C408 C409 N406 176.4(6) . . . . ?
C407 C408 C409 C410 -0.7(11) . . . . ?
C407 C412 C413 C414 -175.4(8) . . . . ?
C407 C412 C413 C428 -1.4(8) . . . . ?
C408 C407 C412 C411 -2.6(11) . . . . ?
C408 C407 C412 C413 174.4(7) . . . . ?
C408 C409 C410 C411 0.5(12) . . . . ?
C409 N406 C483 C484 29(9) . . . . ?
C409 N406 C483 C488 -157(3) . . . . ?
C409 N406 C83C C84C 16(7) . . . . ?
C409 N406 C83C C88C -161(3) . . . . ?
C409 N406 C494 C489 157.4(15) . . . . ?
C409 N406 C494 C493 -14(5) . . . . ?
C409 N406 C94C C489 165(2) . . . . ?
C409 N406 C94C C93C -26(8) . . . . ?
C409 C410 C411 C412 -1.3(12) . . . . ?
C410 C411 C412 C407 2.4(11) . . . . ?
C410 C411 C412 C413 -173.8(8) . . . . ?
C411 C412 C413 C414 1.1(15) . . . . ?
C411 C412 C413 C428 175.1(8) . . . . ?
C412 C407 C408 C409 1.7(10) . . . . ?
C412 C413 C414 C415 170.5(8) . . . . ?
C412 C413 C428 N401 3.5(8) . . . . ?
C412 C413 C428 C429 -171.9(7) . . . . ?
C413 C414 C415 C416 -1.2(11) . . . . ?
C413 C428 C429 C416 0.5(11) . . . . ?
C413 C428 C429 B401 170.1(8) . . . . ?
C414 C413 C428 N401 178.9(6) . . . . ?
C414 C413 C428 C429 3.5(12) . . . . ?
C414 C415 C416 N402 -174.2(6) . . . . ?
C414 C415 C416 C429 5.7(11) . . . . ?
C415 C416 C429 C428 -5.2(10) . . . . ?
C415 C416 C429 B401 -174.0(7) . . . . ?
C416 N402 C417 C418 -9.5(13) . . . . ?
C416 N402 C417 C422 170.3(7) . . . . ?
C416 N402 C430 C423 -169.9(6) . . . . ?
C416 N402 C430 C427 5.8(11) . . . . ?
C416 C429 B401 C401 -174.6(7) . . . . ?
C416 C429 B401 C427 7.1(11) . . . . ?
C417 N402 C416 C415 -2.7(11) . . . . ?
C417 N402 C416 C429 177.4(7) . . . . ?
C417 N402 C430 C423 1.9(8) . . . . ?
C417 N402 C430 C427 177.6(7) . . . . ?
C417 C418 C419 C420 1.4(12) . . . . ?
C417 C422 C423 C424 -172.2(8) . . . . ?
C417 C422 C423 C430 2.1(8) . . . . ?
C418 C417 C422 C421 0.0(11) . . . . ?
C418 C417 C422 C423 178.8(7) . . . . ?
C418 C419 C420 C421 -2.3(11) . . . . ?
C418 C419 C420 C503 178.6(7) . . . . ?
C419 C420 C421 C422 2.0(10) . . . . ?
C419 C420 C503 C504 61.7(10) . . . . ?
C419 C420 C503 C505 -52.5(10) . . . . ?
C419 C420 C503 C506 -179.1(8) . . . . ?
C420 C421 C422 C417 -0.9(10) . . . . ?
C420 C421 C422 C423 -179.5(8) . . . . ?
C421 C420 C503 C504 -117.3(8) . . . . ?
C421 C420 C503 C505 128.5(8) . . . . ?
C421 C420 C503 C506 1.9(11) . . . . ?
C421 C422 C423 C424 6.4(15) . . . . ?
C421 C422 C423 C430 -179.3(7) . . . . ?
C422 C417 C418 C419 -0.2(11) . . . . ?
C422 C423 C424 C425 169.5(8) . . . . ?
C422 C423 C430 N402 -2.5(8) . . . . ?
C422 C423 C430 C427 -178.4(7) . . . . ?
C423 C424 C425 C426 7.5(11) . . . . ?
C423 C424 C425 C507 -174.0(7) . . . . ?
C424 C423 C430 N402 172.9(6) . . . . ?
C424 C423 C430 C427 -3.0(11) . . . . ?
C424 C425 C426 C427 -3.6(11) . . . . ?
C424 C425 C507 C508 49.7(10) . . . . ?
C424 C425 C507 C509 -69.5(9) . . . . ?
C424 C425 C507 C510 166.9(7) . . . . ?
C425 C426 C427 C430 -3.2(11) . . . . ?
C425 C426 C427 B401 -179.4(7) . . . . ?
C426 C425 C507 C508 -131.8(8) . . . . ?
C426 C425 C507 C509 108.9(8) . . . . ?
C426 C425 C507 C510 -14.6(10) . . . . ?
C426 C427 C430 N402 -168.6(7) . . . . ?
C426 C427 C430 C423 6.5(11) . . . . ?
C426 C427 B401 C401 -15.0(14) . . . . ?
C426 C427 B401 C429 162.9(8) . . . . ?
C428 N401 C406 C401 18.4(10) . . . . ?
C428 N401 C406 C405 -162.9(7) . . . . ?
C428 N401 C407 C408 -171.6(8) . . . . ?
C428 N401 C407 C412 3.3(8) . . . . ?
C428 C413 C414 C415 -3.1(11) . . . . ?
C428 C429 B401 C401 17.3(10) . . . . ?
C428 C429 B401 C427 -161.0(7) . . . . ?
C430 N402 C416 C415 167.2(7) . . . . ?
C430 N402 C416 C429 -12.8(10) . . . . ?
C430 N402 C417 C418 179.7(8) . . . . ?
C430 N402 C417 C422 -0.6(8) . . . . ?
C430 C423 C424 C425 -4.3(11) . . . . ?
C430 C427 B401 C401 168.8(8) . . . . ?
C430 C427 B401 C429 -13.4(10) . . . . ?
C431 N403 C402 C401 -68.8(10) . . . . ?
C431 N403 C402 C403 109.0(8) . . . . ?
C431 N403 C442 C437 3.0(8) . . . . ?
C431 N403 C442 C441 -177.1(7) . . . . ?
C431 C432 C433 N404 178.3(6) . . . . ?
C431 C432 C433 C434 -1.3(10) . . . . ?
C431 C436 C437 C438 175.1(8) . . . . ?
C431 C436 C437 C442 -0.4(8) . . . . ?
C432 C431 C436 C435 3.0(10) . . . . ?
C432 C431 C436 C437 -176.1(6) . . . . ?
C432 C433 C434 C435 2.8(11) . . . . ?
C433 N404 C443 C444 -17.6(11) . . . . ?
C433 N404 C443 C448 159.7(7) . . . . ?
C433 N404 C454 C449 -159.7(6) . . . . ?
C433 N404 C454 C453 20.8(11) . . . . ?
C433 C434 C435 C436 -1.3(11) . . . . ?
C434 C435 C436 C431 -1.5(11) . . . . ?
C434 C435 C436 C437 177.3(8) . . . . ?
C435 C436 C437 C438 -3.7(15) . . . . ?
C435 C436 C437 C442 -179.3(8) . . . . ?
C436 C431 C432 C433 -1.6(10) . . . . ?
C436 C437 C438 C439 -176.9(8) . . . . ?
C436 C437 C442 N403 -1.6(8) . . . . ?
C436 C437 C442 C441 178.4(7) . . . . ?
C437 C438 C439 C440 1.1(12) . . . . ?
C438 C437 C442 N403 -178.0(6) . . . . ?
C438 C437 C442 C441 2.1(11) . . . . ?
C438 C439 C440 N405 179.3(9) . . . . ?
C438 C439 C440 N5C 150(3) . . . . ?
C438 C439 C440 C441 -0.6(13) . . . . ?
C439 C440 C441 C442 0.8(12) . . . . ?
C440 N405 C463 C464 -6.7(18) . . . . ?
C440 N405 C463 C468 168.3(12) . . . . ?
C440 N405 C474 C469 -169.3(11) . . . . ?
C440 N405 C474 C473 9.5(19) . . . . ?
C440 N5C C63C C64C -26(12) . . . . ?
C440 N5C C63C C68C 152(6) . . . . ?
C440 N5C C74C C69C -135(7) . . . . ?
C440 N5C C74C C73C 40(11) . . . . ?
C440 C441 C442 N403 178.5(7) . . . . ?
C440 C441 C442 C437 -1.6(11) . . . . ?
C442 N403 C402 C401 130.0(8) . . . . ?
C442 N403 C402 C403 -52.3(9) . . . . ?
C442 N403 C431 C432 175.0(7) . . . . ?
C442 N403 C431 C436 -3.2(7) . . . . ?
C442 C437 C438 C439 -1.8(11) . . . . ?
C443 N404 C433 C432 59.2(9) . . . . ?
C443 N404 C433 C434 -121.2(7) . . . . ?
C443 N404 C454 C449 0.4(7) . . . . ?
C443 N404 C454 C453 -179.2(7) . . . . ?
C443 C444 C445 C446 -1.2(12) . . . . ?
C443 C448 C449 C450 -176.8(7) . . . . ?
C443 C448 C449 C454 0.5(8) . . . . ?
C444 C443 C448 C447 0.2(11) . . . . ?
C444 C443 C448 C449 177.2(6) . . . . ?
C444 C445 C446 C447 2.4(12) . . . . ?
C444 C445 C446 C455 -173.2(7) . . . . ?
C445 C446 C447 C448 -2.3(11) . . . . ?
C445 C446 C455 C456 -43.9(10) . . . . ?
C445 C446 C455 C457 -165.8(8) . . . . ?
C445 C446 C455 C458 78.6(10) . . . . ?
C446 C447 C448 C443 1.0(11) . . . . ?
C446 C447 C448 C449 -174.9(7) . . . . ?
C447 C446 C455 C456 140.7(8) . . . . ?
C447 C446 C455 C457 18.7(10) . . . . ?
C447 C446 C455 C458 -96.9(10) . . . . ?
C447 C448 C449 C450 -0.5(14) . . . . ?
C447 C448 C449 C454 176.8(7) . . . . ?
C448 C443 C444 C445 -0.2(11) . . . . ?
C448 C449 C450 C451 176.6(7) . . . . ?
C448 C449 C454 N404 -0.5(8) . . . . ?
C448 C449 C454 C453 179.0(6) . . . . ?
C449 C450 C451 C452 2.8(11) . . . . ?
C449 C450 C451 C459 -173.5(7) . . . . ?
C450 C449 C454 N404 177.1(6) . . . . ?
C450 C449 C454 C453 -3.4(11) . . . . ?
C450 C451 C452 C453 -1.6(12) . . . . ?
C450 C451 C459 C460 -41.2(14) . . . . ?
C450 C451 C459 C461 -156.2(11) . . . . ?
C450 C451 C459 C462 90.1(13) . . . . ?
C450 C451 C459 C60C 2.4(18) . . . . ?
C450 C451 C459 C61C -115.1(19) . . . . ?
C450 C451 C459 C62C 119(2) . . . . ?
C451 C452 C453 C454 -2.0(11) . . . . ?
C452 C451 C459 C460 142.7(12) . . . . ?
C452 C451 C459 C461 27.6(13) . . . . ?
C452 C451 C459 C462 -86.1(13) . . . . ?
C452 C451 C459 C60C -173.7(17) . . . . ?
C452 C451 C459 C61C 69(2) . . . . ?
C452 C451 C459 C62C -57(2) . . . . ?
C452 C453 C454 N404 -176.1(7) . . . . ?
C452 C453 C454 C449 4.4(10) . . . . ?
C454 N404 C433 C432 -145.2(7) . . . . ?
C454 N404 C433 C434 34.4(10) . . . . ?
C454 N404 C443 C444 -177.3(7) . . . . ?
C454 N404 C443 C448 0.0(8) . . . . ?
C454 C449 C450 C451 -0.4(11) . . . . ?
C455 C446 C447 C448 173.2(6) . . . . ?
C459 C451 C452 C453 174.7(7) . . . . ?
C463 N405 C440 C439 74.2(14) . . . . ?
C463 N405 C440 C441 -105.9(12) . . . . ?
C463 N405 C474 C469 -2.9(13) . . . . ?
C463 N405 C474 C473 175.8(12) . . . . ?
C463 C464 C465 C466 2.1(19) . . . . ?
C463 C468 C469 C470 -178.6(12) . . . . ?
C463 C468 C469 C474 -0.8(12) . . . . ?
C464 C463 C468 C467 0.7(18) . . . . ?
C464 C463 C468 C469 174.4(11) . . . . ?
C464 C465 C466 C467 1.0(19) . . . . ?
C464 C465 C466 C475 -174.9(12) . . . . ?
C465 C466 C467 C468 -3.3(16) . . . . ?
C465 C466 C475 C476 75.6(16) . . . . ?
C465 C466 C475 C477 -45.4(15) . . . . ?
C465 C466 C475 C478 -165.5(11) . . . . ?
C466 C467 C468 C463 2.6(17) . . . . ?
C466 C467 C468 C469 -169.1(12) . . . . ?
C467 C466 C475 C476 -100.1(14) . . . . ?
C467 C466 C475 C477 138.9(11) . . . . ?
C467 C466 C475 C478 18.8(15) . . . . ?
C467 C468 C469 C470 -6(2) . . . . ?
C467 C468 C469 C474 171.9(13) . . . . ?
C468 C463 C464 C465 -2.9(18) . . . . ?
C468 C469 C470 C471 173.4(12) . . . . ?
C468 C469 C474 N405 2.3(13) . . . . ?
C468 C469 C474 C473 -176.5(11) . . . . ?
C469 C470 C471 C472 5.5(18) . . . . ?
C469 C470 C471 C479 -177.3(11) . . . . ?
C470 C469 C474 N405 -179.6(11) . . . . ?
C470 C469 C474 C473 1.5(17) . . . . ?
C470 C471 C472 C473 -5(2) . . . . ?
C470 C471 C479 C480 -53.8(17) . . . . ?
C470 C471 C479 C481 63.5(17) . . . . ?
C470 C471 C479 C482 -175.9(13) . . . . ?
C471 C472 C473 C474 2(2) . . . . ?
C472 C471 C479 C480 123.2(16) . . . . ?
C472 C471 C479 C481 -119.4(17) . . . . ?
C472 C471 C479 C482 1(2) . . . . ?
C472 C473 C474 N405 -179.2(13) . . . . ?
C472 C473 C474 C469 -0.5(16) . . . . ?
C474 N405 C440 C439 -122.4(12) . . . . ?
C474 N405 C440 C441 57.6(15) . . . . ?
C474 N405 C463 C464 -172.5(13) . . . . ?
C474 N405 C463 C468 2.5(13) . . . . ?
C474 C469 C470 C471 -4.1(16) . . . . ?
C475 C466 C467 C468 172.5(11) . . . . ?
C479 C471 C472 C473 178.1(13) . . . . ?
C483 N406 C409 C408 27(3) . . . . ?
C483 N406 C409 C410 -155(3) . . . . ?
C483 N406 C494 C489 -2(4) . . . . ?
C483 N406 C494 C493 -174(5) . . . . ?
C483 C484 C485 C486 -6(6) . . . . ?
C483 C488 C489 C490 -179(4) . . . . ?
C483 C488 C489 C494 1(5) . . . . ?
C484 C483 C488 C487 -8(8) . . . . ?
C484 C483 C488 C489 173(5) . . . . ?
C484 C485 C486 C487 2(4) . . . . ?
C484 C485 C486 C495 169(3) . . . . ?
C485 C486 C487 C488 -1(4) . . . . ?
C485 C486 C495 C496 -62(3) . . . . ?
C485 C486 C495 C497 58(2) . . . . ?
C485 C486 C495 C498 176(2) . . . . ?
C486 C487 C488 C483 4(7) . . . . ?
C486 C487 C488 C489 -176(4) . . . . ?
C487 C486 C495 C496 104(2) . . . . ?
C487 C486 C495 C497 -137(2) . . . . ?
C487 C486 C495 C498 -18(3) . . . . ?
C487 C488 C489 C490 2(8) . . . . ?
C487 C488 C489 C494 -178(5) . . . . ?
C488 C483 C484 C485 8(7) . . . . ?
C488 C489 C490 C491 -171(5) . . . . ?
C488 C489 C494 N406 0(4) . . . . ?
C488 C489 C494 C493 172(5) . . . . ?
C63C N5C C440 C439 101(5) . . . . ?
C63C N5C C440 C441 -108(5) . . . . ?
C63C N5C C74C C69C -2(8) . . . . ?
C63C N5C C74C C73C 174(7) . . . . ?
C63C C64C C65C C66C -2(13) . . . . ?
C63C C68C C69C C70C -178(9) . . . . ?
C63C C68C C69C C74C 3(9) . . . . ?
C64C C63C C68C C67C 3(12) . . . . ?
C64C C63C C68C C69C 174(7) . . . . ?
C64C C65C C66C C67C 5(12) . . . . ?
C64C C65C C66C C75C -174(7) . . . . ?
C65C C66C C67C C68C -3(11) . . . . ?
C65C C66C C75C C76C 84(9) . . . . ?
C65C C66C C75C C77C -29(10) . . . . ?
C65C C66C C75C C78C -153(8) . . . . ?
C66C C67C C68C C63C 0(12) . . . . ?
C66C C67C C68C C69C -168(8) . . . . ?
C67C C66C C75C C76C -95(7) . . . . ?
C67C C66C C75C C77C 153(6) . . . . ?
C67C C66C C75C C78C 28(9) . . . . ?
C67C C68C C69C C70C -9(16) . . . . ?
C67C C68C C69C C74C 173(8) . . . . ?
C68C C63C C64C C65C -2(13) . . . . ?
C68C C69C C70C C71C 172(8) . . . . ?
C68C C69C C74C N5C -1(9) . . . . ?
C68C C69C C74C C73C -176(8) . . . . ?
C69C C70C C71C C72C 11(12) . . . . ?
C69C C70C C71C C79C 179(6) . . . . ?
C70C C69C C74C N5C 180(7) . . . . ?
C70C C69C C74C C73C 5(12) . . . . ?
C70C C71C C72C C73C -9(11) . . . . ?
C70C C71C C79C C80C 129(6) . . . . ?
C70C C71C C79C C81C -116(6) . . . . ?
C70C C71C C79C C82C 8(8) . . . . ?
C71C C72C C73C C74C 4(9) . . . . ?
C72C C71C C79C C80C -65(9) . . . . ?
C72C C71C C79C C81C 49(9) . . . . ?
C72C C71C C79C C82C 174(7) . . . . ?
C72C C73C C74C N5C -176(6) . . . . ?
C72C C73C C74C C69C -2(11) . . . . ?
C74C N5C C440 C439 -128(7) . . . . ?
C74C N5C C440 C441 24(8) . . . . ?
C74C N5C C63C C64C -174(9) . . . . ?
C74C N5C C63C C68C 4(9) . . . . ?
C74C C69C C70C C71C -10(12) . . . . ?
C75C C66C C67C C68C 175(6) . . . . ?
C79C C71C C72C C73C -173(7) . . . . ?
C83C N406 C409 C408 37(4) . . . . ?
C83C N406 C409 C410 -145(4) . . . . ?
C83C N406 C94C C489 6(5) . . . . ?
C83C N406 C94C C93C 175(6) . . . . ?
C83C C84C C85C C86C 0(6) . . . . ?
C83C C88C C489 C90C 172(5) . . . . ?
C83C C88C C489 C94C 5(5) . . . . ?
C84C C83C C88C C87C 4(8) . . . . ?
C84C C83C C88C C489 -178(6) . . . . ?
C84C C85C C86C C87C 2(4) . . . . ?
C84C C85C C86C C95C 174(3) . . . . ?
C85C C86C C87C C88C 0(4) . . . . ?
C85C C86C C95C C96C -51(3) . . . . ?
C85C C86C C95C C97C 68(3) . . . . ?
C85C C86C C95C C98C -170(2) . . . . ?
C86C C87C C88C C83C -2(6) . . . . ?
C86C C87C C88C C489 -179(5) . . . . ?
C87C C86C C95C C96C 121(3) . . . . ?
C87C C86C C95C C97C -119(2) . . . . ?
C87C C86C C95C C98C 2(3) . . . . ?
C87C C88C C489 C90C -10(9) . . . . ?
C87C C88C C489 C94C -178(6) . . . . ?
C88C C83C C84C C85C -3(8) . . . . ?
C88C C489 C90C C91C -176(4) . . . . ?
C88C C489 C94C N406 -6(5) . . . . ?
C88C C489 C94C C93C -177(5) . . . . ?
C489 C490 C491 C492 -7(6) . . . . ?
C489 C490 C491 C499 179(4) . . . . ?
C489 C90C C91C C92C 1(7) . . . . ?
C489 C90C C91C C99C -176(4) . . . . ?
C490 C489 C494 N406 -180(3) . . . . ?
C490 C489 C494 C493 -7(5) . . . . ?
C490 C491 C492 C493 4(6) . . . . ?
C490 C491 C499 C500 -45(5) . . . . ?
C490 C491 C499 C501 76(4) . . . . ?
C490 C491 C499 C502 -164(4) . . . . ?
C491 C492 C493 C494 -3(6) . . . . ?
C492 C491 C499 C500 143(4) . . . . ?
C492 C491 C499 C501 -96(4) . . . . ?
C492 C491 C499 C502 24(4) . . . . ?
C492 C493 C494 N406 175(4) . . . . ?
C492 C493 C494 C489 5(6) . . . . ?
C494 N406 C409 C408 -129(2) . . . . ?
C494 N406 C409 C410 48(2) . . . . ?
C494 N406 C483 C484 -171(6) . . . . ?
C494 N406 C483 C488 3(5) . . . . ?
C494 C489 C490 C491 9(5) . . . . ?
C495 C486 C487 C488 -167(3) . . . . ?
C499 C491 C492 C493 177(4) . . . . ?
C90C C489 C94C N406 -176(4) . . . . ?
C90C C489 C94C C93C 13(7) . . . . ?
C90C C91C C92C C93C 3(7) . . . . ?
C90C C91C C99C C00C -27(6) . . . . ?
C90C C91C C99C C01C 94(5) . . . . ?
C90C C91C C99C C02C -134(5) . . . . ?
C91C C92C C93C C94C 2(8) . . . . ?
C92C C91C C99C C00C 156(4) . . . . ?
C92C C91C C99C C01C -83(4) . . . . ?
C92C C91C C99C C02C 48(5) . . . . ?
C92C C93C C94C N406 -178(5) . . . . ?
C92C C93C C94C C489 -10(8) . . . . ?
C94C N406 C409 C408 -118(3) . . . . ?
C94C N406 C409 C410 59(3) . . . . ?
C94C N406 C83C C84C 174(5) . . . . ?
C94C N406 C83C C88C -3(6) . . . . ?
C94C C489 C90C C91C -9(7) . . . . ?
C95C C86C C87C C88C -173(3) . . . . ?
C99C C91C C92C C93C 180(4) . . . . ?
C503 C420 C421 C422 -178.9(7) . . . . ?
C507 C425 C426 C427 177.9(7) . . . . ?
C601 C602 C603 C604 2.9(11) . . . . ?
C602 N603 C631 C632 -4.9(11) . . . . ?
C602 N603 C631 C636 169.6(6) . . . . ?
C602 N603 C642 C637 -170.8(6) . . . . ?
C602 N603 C642 C641 11.0(11) . . . . ?
C602 C601 C606 N601 164.5(6) . . . . ?
C602 C601 C606 C605 -13.9(11) . . . . ?
C602 C601 B601 C627 14.3(13) . . . . ?
C602 C601 B601 C629 -166.5(7) . . . . ?
C602 C603 C604 C605 -8.2(11) . . . . ?
C603 C604 C605 C606 2.2(11) . . . . ?
C604 C605 C606 N601 -169.1(6) . . . . ?
C604 C605 C606 C601 9.3(11) . . . . ?
C606 N601 C607 C608 -3.6(14) . . . . ?
C606 N601 C607 C612 173.5(7) . . . . ?
C606 N601 C628 C613 -174.6(6) . . . . ?
C606 N601 C628 C629 1.3(11) . . . . ?
C606 C601 C602 N603 -167.7(6) . . . . ?
C606 C601 C602 C603 7.7(10) . . . . ?
C606 C601 B601 C627 -160.3(8) . . . . ?
C606 C601 B601 C629 18.9(10) . . . . ?
C607 N601 C606 C601 -161.6(7) . . . . ?
C607 N601 C606 C605 16.9(11) . . . . ?
C607 N601 C628 C613 -1.0(8) . . . . ?
C607 N601 C628 C629 175.0(7) . . . . ?
C607 C608 C609 N606 174.8(7) . . . . ?
C607 C608 C609 C610 0.9(12) . . . . ?
C607 C612 C613 C614 174.5(9) . . . . ?
C607 C612 C613 C628 -0.1(8) . . . . ?
C608 C607 C612 C611 1.0(12) . . . . ?
C608 C607 C612 C613 177.2(7) . . . . ?
C608 C609 C610 C611 -1.7(13) . . . . ?
C609 N606 C683 C684 8.1(13) . . . . ?
C609 N606 C683 C688 -173.7(7) . . . . ?
C609 N606 C694 C689 173.7(7) . . . . ?
C609 N606 C694 C693 -6.5(13) . . . . ?
C609 C610 C611 C612 2.2(12) . . . . ?
C610 C611 C612 C607 -1.9(12) . . . . ?
C610 C611 C612 C613 -177.0(8) . . . . ?
C611 C612 C613 C614 -9.8(15) . . . . ?
C611 C612 C613 C628 175.5(8) . . . . ?
C612 C607 C608 C609 -0.5(11) . . . . ?
C612 C613 C614 C615 179.4(8) . . . . ?
C612 C613 C628 N601 0.7(8) . . . . ?
C612 C613 C628 C629 -175.3(7) . . . . ?
C613 C614 C615 C616 1.3(12) . . . . ?
C613 C628 C629 C616 -5.8(11) . . . . ?
C613 C628 C629 B601 173.9(7) . . . . ?
C614 C613 C628 N601 -174.9(7) . . . . ?
C614 C613 C628 C629 9.1(12) . . . . ?
C614 C615 C616 N602 -173.9(7) . . . . ?
C614 C615 C616 C629 1.8(11) . . . . ?
C615 C616 C629 C628 0.3(10) . . . . ?
C615 C616 C629 B601 -179.3(7) . . . . ?
C616 N602 C617 C618 1.6(13) . . . . ?
C616 N602 C617 C622 -177.8(7) . . . . ?
C616 N602 C630 C623 176.1(6) . . . . ?
C616 N602 C630 C627 -3.8(11) . . . . ?
C616 C629 B601 C601 171.4(7) . . . . ?
C616 C629 B601 C627 -9.3(11) . . . . ?
C617 N602 C616 C615 6.4(12) . . . . ?
C617 N602 C616 C629 -169.5(7) . . . . ?
C617 N602 C630 C623 -4.1(8) . . . . ?
C617 N602 C630 C627 176.0(7) . . . . ?
C617 C618 C619 C620 0.9(12) . . . . ?
C617 C622 C623 C624 170.8(8) . . . . ?
C617 C622 C623 C630 -2.5(8) . . . . ?
C618 C617 C622 C621 5.3(11) . . . . ?
C618 C617 C622 C623 -179.5(7) . . . . ?
C618 C619 C620 C621 2.5(12) . . . . ?
C618 C619 C620 C703 -173.6(8) . . . . ?
C619 C620 C621 C622 -2.0(11) . . . . ?
C619 C620 C703 C704 64.8(9) . . . . ?
C619 C620 C703 C705 -54.2(10) . . . . ?
C619 C620 C703 C706 -175.1(7) . . . . ?
C620 C621 C622 C617 -1.7(11) . . . . ?
C620 C621 C622 C623 -175.7(7) . . . . ?
C621 C620 C703 C704 -110.9(8) . . . . ?
C621 C620 C703 C705 130.2(7) . . . . ?
C621 C620 C703 C706 9.2(11) . . . . ?
C621 C622 C623 C624 -14.6(14) . . . . ?
C621 C622 C623 C630 172.0(8) . . . . ?
C622 C617 C618 C619 -4.8(11) . . . . ?
C622 C623 C624 C625 -174.4(8) . . . . ?
C622 C623 C630 N602 4.1(8) . . . . ?
C622 C623 C630 C627 -176.0(7) . . . . ?
C623 C624 C625 C626 -4.1(11) . . . . ?
C623 C624 C625 C707 173.4(7) . . . . ?
C624 C623 C630 N602 -170.6(6) . . . . ?
C624 C623 C630 C627 9.3(11) . . . . ?
C624 C625 C626 C627 2.8(11) . . . . ?
C624 C625 C707 C708 -47.8(11) . . . . ?
C624 C625 C707 C709 75.6(9) . . . . ?
C624 C625 C707 C710 -169.0(7) . . . . ?
C625 C626 C627 C630 4.0(11) . . . . ?
C625 C626 C627 B601 -177.0(8) . . . . ?
C626 C625 C707 C708 129.5(9) . . . . ?
C626 C625 C707 C709 -107.1(9) . . . . ?
C626 C625 C707 C710 8.3(11) . . . . ?
C626 C627 C630 N602 169.6(7) . . . . ?
C626 C627 C630 C623 -10.3(11) . . . . ?
C626 C627 B601 C601 14.9(14) . . . . ?
C626 C627 B601 C629 -164.3(8) . . . . ?
C628 N601 C606 C601 10.4(10) . . . . ?
C628 N601 C606 C605 -171.2(6) . . . . ?
C628 N601 C607 C608 -176.3(8) . . . . ?
C628 N601 C607 C612 0.9(8) . . . . ?
C628 C613 C614 C615 -6.5(12) . . . . ?
C628 C629 B601 C601 -8.3(10) . . . . ?
C628 C629 B601 C627 171.1(7) . . . . ?
C630 N602 C616 C615 -173.9(7) . . . . ?
C630 N602 C616 C629 10.2(10) . . . . ?
C630 N602 C617 C618 -178.1(8) . . . . ?
C630 N602 C617 C622 2.5(8) . . . . ?
C630 C623 C624 C625 -1.6(11) . . . . ?
C630 C627 B601 C601 -166.2(8) . . . . ?
C630 C627 B601 C629 14.6(10) . . . . ?
C631 N603 C602 C601 54.4(10) . . . . ?
C631 N603 C602 C603 -121.2(7) . . . . ?
C631 N603 C642 C637 -4.5(7) . . . . ?
C631 N603 C642 C641 177.3(7) . . . . ?
C631 C632 C633 N604 -175.6(6) . . . . ?
C631 C632 C633 C634 3.2(10) . . . . ?
C631 C636 C637 C638 -176.7(7) . . . . ?
C631 C636 C637 C642 -1.7(8) . . . . ?
C632 C631 C636 C635 -3.1(10) . . . . ?
C632 C631 C636 C637 174.0(6) . . . . ?
C632 C633 C634 C635 -3.2(10) . . . . ?
C633 N604 C643 C644 3.9(11) . . . . ?
C633 N604 C643 C648 -172.7(6) . . . . ?
C633 N604 C654 C649 173.4(5) . . . . ?
C633 N604 C654 C653 -10.1(11) . . . . ?
C633 C634 C635 C636 0.0(10) . . . . ?
C634 C635 C636 C631 3.1(10) . . . . ?
C634 C635 C636 C637 -173.1(7) . . . . ?
C635 C636 C637 C638 -0.1(13) . . . . ?
C635 C636 C637 C642 174.9(8) . . . . ?
C636 C631 C632 C633 0.0(9) . . . . ?
C636 C637 C638 C639 174.3(7) . . . . ?
C636 C637 C642 N603 3.8(8) . . . . ?
C636 C637 C642 C641 -177.9(6) . . . . ?
C637 C638 C639 C640 -0.2(11) . . . . ?
C638 C637 C642 N603 179.5(6) . . . . ?
C638 C637 C642 C641 -2.1(11) . . . . ?
C638 C639 C640 N605 -179.3(7) . . . . ?
C638 C639 C640 C641 3.1(12) . . . . ?
C639 C640 C641 C642 -5.3(11) . . . . ?
C640 N605 C663 C664 -1.6(16) . . . . ?
C640 N605 C663 C668 -178.1(8) . . . . ?
C640 N605 C674 C669 177.7(8) . . . . ?
C640 N605 C674 C673 -7.9(14) . . . . ?
C640 C641 C642 N603 -177.3(7) . . . . ?
C640 C641 C642 C637 4.8(11) . . . . ?
C642 N603 C602 C601 -141.6(7) . . . . ?
C642 N603 C602 C603 42.8(10) . . . . ?
C642 N603 C631 C632 -171.0(7) . . . . ?
C642 N603 C631 C636 3.5(7) . . . . ?
C642 C637 C638 C639 -0.3(10) . . . . ?
C643 N604 C633 C632 -56.0(9) . . . . ?
C643 N604 C633 C634 125.2(7) . . . . ?
C643 N604 C654 C649 1.5(7) . . . . ?
C643 N604 C654 C653 178.1(7) . . . . ?
C643 C644 C645 C646 0.6(10) . . . . ?
C643 C648 C649 C650 179.2(7) . . . . ?
C643 C648 C649 C654 0.4(7) . . . . ?
C644 C643 C648 C647 -0.1(10) . . . . ?
C644 C643 C648 C649 -176.5(6) . . . . ?
C644 C645 C646 C647 -0.3(11) . . . . ?
C644 C645 C646 C655 177.1(7) . . . . ?
C645 C646 C647 C648 -0.2(10) . . . . ?
C645 C646 C655 C656 64.2(9) . . . . ?
C645 C646 C655 C657 -57.1(10) . . . . ?
C645 C646 C655 C658 -176.7(7) . . . . ?
C646 C647 C648 C643 0.4(10) . . . . ?
C646 C647 C648 C649 175.9(7) . . . . ?
C647 C646 C655 C656 -118.6(9) . . . . ?
C647 C646 C655 C657 120.1(8) . . . . ?
C647 C646 C655 C658 0.5(11) . . . . ?
C647 C648 C649 C650 3.3(13) . . . . ?
C647 C648 C649 C654 -175.5(7) . . . . ?
C648 C643 C644 C645 -0.4(10) . . . . ?
C648 C649 C650 C651 -178.3(7) . . . . ?
C648 C649 C654 N604 -1.2(7) . . . . ?
C648 C649 C654 C653 -178.2(6) . . . . ?
C649 C650 C651 C652 -0.5(10) . . . . ?
C649 C650 C651 C659 177.5(7) . . . . ?
C650 C649 C654 N604 179.8(6) . . . . ?
C650 C649 C654 C653 2.7(9) . . . . ?
C650 C651 C652 C653 -2.8(10) . . . . ?
C650 C651 C659 C660 59.7(9) . . . . ?
C650 C651 C659 C661 -59.0(9) . . . . ?
C650 C651 C659 C662 177.8(7) . . . . ?
C651 C652 C653 C654 5.8(10) . . . . ?
C652 C651 C659 C660 -122.4(7) . . . . ?
C652 C651 C659 C661 118.9(7) . . . . ?
C652 C651 C659 C662 -4.3(10) . . . . ?
C652 C653 C654 N604 178.1(6) . . . . ?
C652 C653 C654 C649 -5.6(9) . . . . ?
C654 N604 C633 C632 133.9(7) . . . . ?
C654 N604 C633 C634 -44.9(9) . . . . ?
C654 N604 C643 C644 175.4(7) . . . . ?
C654 N604 C643 C648 -1.3(7) . . . . ?
C654 C649 C650 C651 0.3(10) . . . . ?
C655 C646 C647 C648 -177.5(7) . . . . ?
C659 C651 C652 C653 179.3(7) . . . . ?
C663 N605 C640 C639 -45.6(12) . . . . ?
C663 N605 C640 C641 132.0(9) . . . . ?
C663 N605 C674 C669 -1.6(9) . . . . ?
C663 N605 C674 C673 172.9(9) . . . . ?
C663 C664 C665 C666 0.4(17) . . . . ?
C663 C668 C669 C670 -177.5(9) . . . . ?
C663 C668 C669 C674 -0.7(9) . . . . ?
C664 C663 C668 C667 1.6(14) . . . . ?
C664 C663 C668 C669 -177.0(9) . . . . ?
C664 C665 C666 C667 0.5(17) . . . . ?
C664 C665 C666 C675 179.4(11) . . . . ?
C665 C666 C667 C668 -0.4(15) . . . . ?
C665 C666 C675 C676 12.6(15) . . . . ?
C665 C666 C675 C677 137.4(11) . . . . ?
C665 C666 C675 C678 -106.0(11) . . . . ?
C666 C667 C668 C663 -0.7(14) . . . . ?
C666 C667 C668 C669 177.6(9) . . . . ?
C667 C666 C675 C676 -168.5(10) . . . . ?
C667 C666 C675 C677 -43.8(13) . . . . ?
C667 C666 C675 C678 72.8(12) . . . . ?
C667 C668 C669 C670 4.0(16) . . . . ?
C667 C668 C669 C674 -179.1(9) . . . . ?
C668 C663 C664 C665 -1.4(15) . . . . ?
C668 C669 C670 C671 175.4(8) . . . . ?
C668 C669 C674 N605 1.4(9) . . . . ?
C668 C669 C674 C673 -173.6(7) . . . . ?
C669 C670 C671 C672 -1.8(12) . . . . ?
C669 C670 C671 C679 178.0(7) . . . . ?
C670 C669 C674 N605 178.8(7) . . . . ?
C670 C669 C674 C673 3.8(12) . . . . ?
C670 C671 C672 C673 2.2(12) . . . . ?
C670 C671 C679 C680 -4.7(12) . . . . ?
C670 C671 C679 C681 -124.6(9) . . . . ?
C670 C671 C679 C682 116.1(9) . . . . ?
C671 C672 C673 C674 0.3(12) . . . . ?
C672 C671 C679 C680 175.0(8) . . . . ?
C672 C671 C679 C681 55.2(10) . . . . ?
C672 C671 C679 C682 -64.1(9) . . . . ?
C672 C673 C674 N605 -177.3(8) . . . . ?
C672 C673 C674 C669 -3.3(12) . . . . ?
C674 N605 C640 C639 135.3(8) . . . . ?
C674 N605 C640 C641 -47.1(11) . . . . ?
C674 N605 C663 C664 177.7(10) . . . . ?
C674 N605 C663 C668 1.1(10) . . . . ?
C674 C669 C670 C671 -1.1(13) . . . . ?
C675 C666 C667 C668 -179.2(9) . . . . ?
C679 C671 C672 C673 -177.6(7) . . . . ?
C683 N606 C609 C608 88.2(10) . . . . ?
C683 N606 C609 C610 -97.6(9) . . . . ?
C683 N606 C694 C689 -1.6(9) . . . . ?
C683 N606 C694 C693 178.3(8) . . . . ?
C683 C684 C685 C686 -4.3(14) . . . . ?
C683 C688 C689 C690 -178.9(9) . . . . ?
C683 C688 C689 C694 -0.5(9) . . . . ?
C684 C683 C688 C687 -1.6(12) . . . . ?
C684 C683 C688 C689 177.9(8) . . . . ?
C684 C685 C686 C687 2.2(15) . . . . ?
C684 C685 C686 C695 -177.0(10) . . . . ?
C684 C685 C686 C95D 170.5(17) . . . . ?
C685 C686 C687 C688 0.3(14) . . . . ?
C685 C686 C695 C696 -172.7(12) . . . . ?
C685 C686 C695 C697 67.1(14) . . . . ?
C685 C686 C695 C698 -57.3(16) . . . . ?
C685 C686 C95D C96D 10(3) . . . . ?
C685 C686 C95D C97D -114(2) . . . . ?
C685 C686 C95D C98D 127(2) . . . . ?
C686 C687 C688 C683 -0.6(12) . . . . ?
C686 C687 C688 C689 -179.9(9) . . . . ?
C687 C686 C695 C696 8.1(18) . . . . ?
C687 C686 C695 C697 -112.0(14) . . . . ?
C687 C686 C695 C698 123.6(14) . . . . ?
C687 C686 C95D C96D 178.5(19) . . . . ?
C687 C686 C95D C97D 55(3) . . . . ?
C687 C686 C95D C98D -65(2) . . . . ?
C687 C688 C689 C690 0.5(17) . . . . ?
C687 C688 C689 C694 178.9(9) . . . . ?
C688 C683 C684 C685 4.0(13) . . . . ?
C688 C689 C690 C691 179.1(10) . . . . ?
C688 C689 C694 N606 1.3(9) . . . . ?
C688 C689 C694 C693 -178.6(7) . . . . ?
C689 C690 C691 C692 -0.8(15) . . . . ?
C689 C690 C691 C699 175.6(10) . . . . ?
C689 C690 C691 C99D -144(2) . . . . ?
C690 C689 C694 N606 179.9(8) . . . . ?
C690 C689 C694 C693 0.0(13) . . . . ?
C690 C691 C692 C693 -0.1(16) . . . . ?
C690 C691 C699 C700 138.3(12) . . . . ?
C690 C691 C699 C701 12.7(17) . . . . ?
C690 C691 C699 C702 -102.9(14) . . . . ?
C690 C691 C99D C00D 162(3) . . . . ?
C690 C691 C99D C01D 37(5) . . . . ?
C690 C691 C99D C02D -85(3) . . . . ?
C691 C692 C693 C694 0.9(14) . . . . ?
C692 C691 C699 C700 -45.4(15) . . . . ?
C692 C691 C699 C701 -171.0(11) . . . . ?
C692 C691 C699 C702 73.5(15) . . . . ?
C692 C691 C99D C00D 17(3) . . . . ?
C692 C691 C99D C01D -108(4) . . . . ?
C692 C691 C99D C02D 130(3) . . . . ?
C692 C693 C694 N606 179.3(8) . . . . ?
C692 C693 C694 C689 -0.9(12) . . . . ?
C694 N606 C609 C608 -86.0(10) . . . . ?
C694 N606 C609 C610 88.2(10) . . . . ?
C694 N606 C683 C684 -177.0(8) . . . . ?
C694 N606 C683 C688 1.2(8) . . . . ?
C694 C689 C690 C691 0.8(14) . . . . ?
C695 C686 C687 C688 179.4(10) . . . . ?
C699 C691 C692 C693 -176.5(10) . . . . ?
C95D C686 C687 C688 -168.7(17) . . . . ?
C99D C691 C692 C693 144(2) . . . . ?
C703 C620 C621 C622 173.8(7) . . . . ?
C707 C625 C626 C627 -174.5(7) . . . . ?
B1 C1 C2 N3 -5.3(10) . . . . ?
B1 C1 C2 C3 176.1(7) . . . . ?
B1 C1 C6 N1 4.8(10) . . . . ?
B1 C1 C6 C5 -173.9(6) . . . . ?
B1 C27 C30 N2 -7.0(9) . . . . ?
B1 C27 C30 C23 177.8(6) . . . . ?
B201 C201 C202 N203 -14.9(9) . . . . ?
B201 C201 C202 C203 168.3(6) . . . . ?
B201 C201 C206 N201 16.9(9) . . . . ?
B201 C201 C206 C205 -163.2(6) . . . . ?
B201 C227 C230 N202 4.1(10) . . . . ?
B201 C227 C230 C223 -171.0(6) . . . . ?
B401 C401 C402 N403 -0.1(12) . . . . ?
B401 C401 C402 C403 -177.5(7) . . . . ?
B401 C401 C406 N401 -4.4(11) . . . . ?
B401 C401 C406 C405 176.8(7) . . . . ?
B401 C427 C430 N402 8.2(11) . . . . ?
B401 C427 C430 C423 -176.6(7) . . . . ?
B601 C601 C602 N603 17.6(11) . . . . ?
B601 C601 C602 C603 -167.0(7) . . . . ?
B601 C601 C606 N601 -20.3(10) . . . . ?
B601 C601 C606 C605 161.3(7) . . . . ?
B601 C627 C630 N602 -9.5(11) . . . . ?
B601 C627 C630 C623 170.6(7) . . . . ?
C79A C71 C72 C73 -177.8(12) . . . . ?


#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/methanol'
_exptl_crystal_preparation       Luminescent
