# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ousaka001
_database_code_depnum_ccdc_archive 'CCDC 2421064'
loop_
_audit_author_name
_audit_author_address
'Shigehisa Akine'
;Kanazawa University
Japan
;
_audit_update_record             
;
2025-02-03 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        1C7
_chemical_name_common            C74H111N11O14(MeCN)3.7(CH2Cl2)0.6
_chemical_melting_point          ?
_chemical_formula_moiety         C82H123.30Cl1.20N14.70O14
_chemical_formula_sum            'C82 H123.30 Cl1.20 N14.70 O14'
_chemical_formula_weight         1581.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.3500(7)
_cell_length_b                   22.3725(7)
_cell_length_c                   23.1066(7)
_cell_angle_alpha                67.450(2)
_cell_angle_beta                 64.256(2)
_cell_angle_gamma                83.470(2)
_cell_volume                     8733.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    113604
_cell_measurement_theta_min      2.143
_cell_measurement_theta_max      66.763

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             3402
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.996
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 1996 / Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            113604
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         66.763
_diffrn_reflns_theta_full        66.763
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             30808
_reflns_number_gt                18313
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service V4.2.9 '
_computing_cell_refinement       'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1571P)²+4.2059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30808
_refine_ls_number_parameters     2984
_refine_ls_number_restraints     5966
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2790
_refine_ls_wR_factor_gt          0.2323
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6215(2) 0.74117(17) 0.09409(19) 0.0445(8) Uani 1 1 d . U . . .
H1 H 0.6078 0.7714 0.0643 0.053 Uiso 1 1 calc R U . . .
C1 C 0.6274(3) 0.7544(2) 0.1433(3) 0.0482(10) Uani 1 1 d . U . . .
O1 O 0.65563(17) 0.72103(15) 0.18091(16) 0.0478(7) Uani 1 1 d . U . . .
O2 O 0.5978(2) 0.81143(17) 0.1458(2) 0.0652(9) Uani 0.607(8) 1 d D U P A 1
C2 C 0.6009(12) 0.8284(8) 0.1988(5) 0.063(2) Uani 0.607(8) 1 d D U P A 1
H2 H 0.6504 0.8220 0.1976 0.076 Uiso 0.607(8) 1 calc R U P A 1
H3 H 0.5911 0.8747 0.1903 0.076 Uiso 0.607(8) 1 calc R U P A 1
C3 C 0.5474(7) 0.7883(6) 0.2656(5) 0.0647(18) Uani 0.607(8) 1 d D U P A 1
C4 C 0.5562(6) 0.7694(6) 0.3266(5) 0.0758(19) Uani 0.607(8) 1 d D U P A 1
H4 H 0.5988 0.7851 0.3247 0.091 Uiso 0.607(8) 1 calc R U P A 1
C5 C 0.5051(9) 0.7285(8) 0.3902(7) 0.088(3) Uani 0.607(8) 1 d D U P A 1
H5 H 0.5127 0.7181 0.4307 0.106 Uiso 0.607(8) 1 calc R U P A 1
C6 C 0.4449(7) 0.7036(7) 0.3950(7) 0.093(2) Uani 0.607(8) 1 d D U P A 1
H6 H 0.4107 0.6746 0.4381 0.112 Uiso 0.607(8) 1 calc R U P A 1
C7 C 0.4341(7) 0.7222(6) 0.3335(7) 0.093(2) Uani 0.607(8) 1 d D U P A 1
H7 H 0.3918 0.7057 0.3357 0.111 Uiso 0.607(8) 1 calc R U P A 1
C8 C 0.4840(6) 0.7635(6) 0.2716(7) 0.081(2) Uani 0.607(8) 1 d D U P A 1
H8 H 0.4752 0.7756 0.2316 0.098 Uiso 0.607(8) 1 calc R U P A 1
O3 O 0.5978(2) 0.81143(17) 0.1458(2) 0.0652(9) Uani 0.393(8) 1 d D U P A 2
C9 C 0.605(2) 0.8374(13) 0.1904(7) 0.065(3) Uani 0.393(8) 1 d D U P A 2
H9 H 0.5851 0.8810 0.1817 0.078 Uiso 0.393(8) 1 calc R U P A 2
H10 H 0.6573 0.8430 0.1778 0.078 Uiso 0.393(8) 1 calc R U P A 2
C10 C 0.5685(10) 0.7995(10) 0.2630(7) 0.064(2) Uani 0.393(8) 1 d D U P A 2
C11 C 0.6001(8) 0.8043(8) 0.3044(7) 0.066(2) Uani 0.393(8) 1 d D U P A 2
H11 H 0.6441 0.8306 0.2828 0.080 Uiso 0.393(8) 1 calc R U P A 2
C12 C 0.5694(8) 0.7720(8) 0.3757(7) 0.072(3) Uani 0.393(8) 1 d D U P A 2
H12 H 0.5931 0.7753 0.4020 0.087 Uiso 0.393(8) 1 calc R U P A 2
C13 C 0.5058(12) 0.7357(12) 0.4078(10) 0.078(3) Uani 0.393(8) 1 d D U P A 2
H13 H 0.4836 0.7152 0.4568 0.094 Uiso 0.393(8) 1 calc R U P A 2
C14 C 0.4720(10) 0.7281(10) 0.3683(8) 0.078(3) Uani 0.393(8) 1 d D U P A 2
H14 H 0.4278 0.7022 0.3898 0.094 Uiso 0.393(8) 1 calc R U P A 2
C15 C 0.5062(9) 0.7599(8) 0.2977(8) 0.073(2) Uani 0.393(8) 1 d D U P A 2
H15 H 0.4848 0.7538 0.2709 0.088 Uiso 0.393(8) 1 calc R U P A 2
C16 C 0.6374(2) 0.6774(2) 0.0884(2) 0.0405(9) Uani 1 1 d . U . . .
C17 C 0.5776(2) 0.6261(2) 0.1487(2) 0.0428(9) Uani 1 1 d . U . . .
H16 H 0.5807 0.6199 0.1922 0.051 Uiso 1 1 calc R U . . .
H17 H 0.5293 0.6429 0.1525 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5816(3) 0.5606(2) 0.1422(2) 0.0484(10) Uani 1 1 d . U . . .
H18 H 0.5374 0.5327 0.1794 0.058 Uiso 1 1 calc R U . . .
H19 H 0.6247 0.5392 0.1483 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5871(3) 0.5671(2) 0.0718(2) 0.0519(11) Uani 1 1 d . U . . .
H20 H 0.5960 0.5244 0.0671 0.062 Uiso 1 1 calc R U . . .
H21 H 0.5402 0.5811 0.0690 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6488(3) 0.6163(2) 0.0128(2) 0.0474(10) Uani 1 1 d . U . . .
H22 H 0.6497 0.6210 -0.0320 0.057 Uiso 1 1 calc R U . . .
H23 H 0.6961 0.6003 0.0129 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6389(3) 0.6824(2) 0.0198(2) 0.0420(9) Uani 1 1 d . U . . .
H24 H 0.6796 0.7134 -0.0192 0.050 Uiso 1 1 calc R U . . .
H25 H 0.5927 0.6994 0.0174 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7137(2) 0.66130(19) 0.0873(2) 0.0356(8) Uani 1 1 d . U . . .
O4 O 0.72377(15) 0.60923(13) 0.12748(13) 0.0363(6) Uani 1 1 d . U . . .
N2 N 0.76853(19) 0.70588(16) 0.04044(17) 0.0379(7) Uani 1 1 d . U . . .
H26 H 0.7582 0.7429 0.0148 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8447(2) 0.6964(2) 0.0293(2) 0.0388(8) Uani 1 1 d . U . . .
C24 C 0.8872(3) 0.7634(2) -0.0137(2) 0.0463(10) Uani 1 1 d . U . . .
H27 H 0.8796 0.7838 -0.0564 0.056 Uiso 1 1 calc R U . . .
H28 H 0.8678 0.7917 0.0134 0.056 Uiso 1 1 calc R U . . .
C25 C 0.9679(3) 0.7580(2) -0.0328(2) 0.0523(11) Uani 1 1 d . U . . .
H29 H 0.9759 0.7395 0.0098 0.063 Uiso 1 1 calc R U . . .
H30 H 0.9932 0.8018 -0.0601 0.063 Uiso 1 1 calc R U . . .
C26 C 1.0003(3) 0.7147(3) -0.0755(2) 0.0580(12) Uani 1 1 d . U . . .
H31 H 0.9962 0.7351 -0.1200 0.070 Uiso 1 1 calc R U . . .
H32 H 1.0529 0.7105 -0.0859 0.070 Uiso 1 1 calc R U . . .
C27 C 0.9612(3) 0.6484(3) -0.0367(2) 0.0501(11) Uani 1 1 d . U . . .
H33 H 0.9726 0.6252 0.0036 0.060 Uiso 1 1 calc R U . . .
H34 H 0.9793 0.6234 -0.0673 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8789(2) 0.6513(2) -0.0115(2) 0.0425(9) Uani 1 1 d . U . . .
H35 H 0.8560 0.6069 0.0185 0.051 Uiso 1 1 calc R U . . .
H36 H 0.8672 0.6662 -0.0520 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8474(2) 0.66847(19) 0.1009(2) 0.0357(8) Uani 1 1 d . U . . .
O5 O 0.87852(16) 0.61889(13) 0.11904(13) 0.0386(6) Uani 1 1 d . U . . .
N3 N 0.81698(19) 0.70387(16) 0.14058(17) 0.0370(7) Uani 1 1 d . U . . .
H37 H 0.7953 0.7389 0.1255 0.044 Uiso 1 1 calc R U . . .
C30 C 0.8184(2) 0.68663(19) 0.2079(2) 0.0357(8) Uani 1 1 d . U . . .
C31 C 0.8950(2) 0.7016(2) 0.1981(2) 0.0392(9) Uani 1 1 d . U . . .
H38 H 0.9126 0.7458 0.1629 0.047 Uiso 1 1 calc R U . . .
H39 H 0.9285 0.6709 0.1800 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8989(2) 0.6974(2) 0.2644(2) 0.0407(9) Uani 1 1 d . U . . .
H40 H 0.8918 0.6514 0.2962 0.049 Uiso 1 1 calc R U . . .
H41 H 0.9480 0.7140 0.2525 0.049 Uiso 1 1 calc R U . . .
N4 N 0.8432(2) 0.73491(17) 0.29948(18) 0.0393(7) Uani 1 1 d . U . . .
C33 C 0.7692(2) 0.7186(2) 0.3126(2) 0.0412(9) Uani 1 1 d . U . . .
H42 H 0.7345 0.7462 0.3354 0.049 Uiso 1 1 calc R U . . .
H43 H 0.7549 0.6728 0.3443 0.049 Uiso 1 1 calc R U . . .
C34 C 0.7653(2) 0.7291(2) 0.2448(2) 0.0374(8) Uani 1 1 d . U . . .
H44 H 0.7777 0.7753 0.2140 0.045 Uiso 1 1 calc R U . . .
H45 H 0.7147 0.7182 0.2547 0.045 Uiso 1 1 calc R U . . .
C35 C 0.7927(2) 0.61438(19) 0.25235(19) 0.0325(8) Uani 1 1 d . U . . .
O6 O 0.82944(15) 0.57566(13) 0.27883(13) 0.0355(6) Uani 1 1 d . U . . .
N5 N 0.72555(17) 0.59758(15) 0.26302(16) 0.0328(7) Uani 1 1 d . U . . .
H46 H 0.7022 0.6264 0.2417 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6905(2) 0.53241(19) 0.30939(19) 0.0347(8) Uani 1 1 d . U . . .
C37 C 0.6201(2) 0.5259(2) 0.3020(2) 0.0399(9) Uani 1 1 d . U . . .
H47 H 0.6322 0.5387 0.2523 0.048 Uiso 1 1 calc R U . . .
H48 H 0.6016 0.4799 0.3257 0.048 Uiso 1 1 calc R U . . .
C38 C 0.5598(2) 0.5669(2) 0.3317(2) 0.0450(10) Uani 1 1 d . U . . .
H49 H 0.5152 0.5578 0.3285 0.054 Uiso 1 1 calc R U . . .
H50 H 0.5753 0.6134 0.3041 0.054 Uiso 1 1 calc R U . . .
C39 C 0.5423(3) 0.5524(3) 0.4073(2) 0.0498(10) Uani 1 1 d . U . . .
H51 H 0.5048 0.5812 0.4248 0.060 Uiso 1 1 calc R U . . .
H52 H 0.5226 0.5069 0.4359 0.060 Uiso 1 1 calc R U . . .
C40 C 0.6118(2) 0.5634(2) 0.4127(2) 0.0444(10) Uani 1 1 d . U . . .
H53 H 0.6297 0.6095 0.3860 0.053 Uiso 1 1 calc R U . . .
H54 H 0.6005 0.5536 0.4617 0.053 Uiso 1 1 calc R U . . .
C41 C 0.6713(2) 0.5207(2) 0.3850(2) 0.0396(9) Uani 1 1 d . U . . .
H55 H 0.6546 0.4746 0.4140 0.048 Uiso 1 1 calc R U . . .
H56 H 0.7157 0.5295 0.3886 0.048 Uiso 1 1 calc R U . . .
C42 C 0.7418(2) 0.48125(18) 0.28750(19) 0.0340(8) Uani 1 1 d . U . . .
O7 O 0.75568(16) 0.43432(13) 0.32910(14) 0.0388(6) Uani 1 1 d . U . . .
N6 N 0.76744(18) 0.49026(15) 0.21984(16) 0.0335(7) Uani 1 1 d . U . . .
H57 H 0.7589 0.5261 0.1911 0.040 Uiso 1 1 calc R U . . .
C43 C 0.8094(2) 0.44113(19) 0.1937(2) 0.0360(8) Uani 1 1 d . U . . .
C44 C 0.8379(2) 0.4678(2) 0.1144(2) 0.0395(9) Uani 1 1 d . U . . .
H58 H 0.8655 0.5099 0.0947 0.047 Uiso 1 1 calc R U . . .
H59 H 0.8722 0.4375 0.0962 0.047 Uiso 1 1 calc R U . . .
C45 C 0.7771(2) 0.4772(2) 0.0902(2) 0.0402(9) Uani 1 1 d . U . . .
H60 H 0.7468 0.5121 0.1024 0.048 Uiso 1 1 calc R U . . .
H61 H 0.7992 0.4909 0.0392 0.048 Uiso 1 1 calc R U . . .
C46 C 0.7286(3) 0.4152(2) 0.1230(2) 0.0447(10) Uani 1 1 d . U . . .
H62 H 0.6874 0.4242 0.1095 0.054 Uiso 1 1 calc R U . . .
H63 H 0.7572 0.3820 0.1057 0.054 Uiso 1 1 calc R U . . .
C47 C 0.6988(3) 0.3895(2) 0.2015(2) 0.0472(10) Uani 1 1 d . U . . .
H64 H 0.6695 0.3482 0.2216 0.057 Uiso 1 1 calc R U . . .
H65 H 0.6663 0.4210 0.2191 0.057 Uiso 1 1 calc R U . . .
C48 C 0.7610(2) 0.3781(2) 0.2243(2) 0.0420(9) Uani 1 1 d . U . . .
H66 H 0.7917 0.3447 0.2090 0.050 Uiso 1 1 calc R U . . .
H67 H 0.7401 0.3617 0.2754 0.050 Uiso 1 1 calc R U . . .
C49 C 0.8749(2) 0.42743(19) 0.2121(2) 0.0360(8) Uani 1 1 d . U . . .
O8 O 0.89208(17) 0.37150(14) 0.23657(15) 0.0435(7) Uani 1 1 d . U . . .
N7 N 0.91463(18) 0.47979(15) 0.19730(16) 0.0346(7) Uani 1 1 d . U . . .
H68 H 0.8986 0.5186 0.1836 0.041 Uiso 1 1 calc R U . . .
C50 C 0.9838(2) 0.47342(19) 0.2035(2) 0.0378(8) Uani 1 1 d . U . . .
C51 C 1.0132(2) 0.5400(2) 0.1902(2) 0.0390(9) Uani 1 1 d . U . . .
H69 H 0.9739 0.5599 0.2196 0.047 Uiso 1 1 calc R U . . .
H70 H 1.0538 0.5336 0.2043 0.047 Uiso 1 1 calc R U . . .
C52 C 1.0403(3) 0.5862(2) 0.1153(2) 0.0461(10) Uani 1 1 d . U . . .
H71 H 1.0649 0.6253 0.1092 0.055 Uiso 1 1 calc R U . . .
H72 H 0.9980 0.6000 0.1040 0.055 Uiso 1 1 calc R U . . .
C53 C 1.0938(3) 0.5556(2) 0.0648(2) 0.0516(11) Uani 1 1 d . U . . .
H73 H 1.1397 0.5479 0.0708 0.062 Uiso 1 1 calc R U . . .
H74 H 1.1057 0.5856 0.0166 0.062 Uiso 1 1 calc R U . . .
C54 C 1.0597(3) 0.4911(2) 0.0783(2) 0.0506(11) Uani 1 1 d . U . . .
H75 H 1.0151 0.4991 0.0699 0.061 Uiso 1 1 calc R U . . .
H76 H 1.0947 0.4713 0.0461 0.061 Uiso 1 1 calc R U . . .
C55 C 1.0401(2) 0.4451(2) 0.1521(2) 0.0437(9) Uani 1 1 d . U . . .
H77 H 1.0848 0.4370 0.1604 0.052 Uiso 1 1 calc R U . . .
H78 H 1.0199 0.4032 0.1597 0.052 Uiso 1 1 calc R U . . .
C56 C 0.9707(2) 0.43009(19) 0.2786(2) 0.0364(8) Uani 1 1 d . U . . .
O9 O 1.01502(16) 0.39084(14) 0.29143(15) 0.0429(6) Uani 1 1 d . U . . .
N8 N 0.91147(18) 0.44229(16) 0.32829(16) 0.0356(7) Uani 1 1 d . U . . .
H79 H 0.8804 0.4694 0.3167 0.043 Uiso 1 1 calc R U . . .
C57 C 0.8977(2) 0.4111(2) 0.4017(2) 0.0388(8) Uani 1 1 d . U . . .
C58 C 0.8234(2) 0.4302(2) 0.4460(2) 0.0385(9) Uani 1 1 d . U . . .
H80 H 0.7857 0.4207 0.4340 0.046 Uiso 1 1 calc R U . . .
H81 H 0.8101 0.4034 0.4954 0.046 Uiso 1 1 calc R U . . .
C59 C 0.8232(2) 0.5010(2) 0.4363(2) 0.0398(9) Uani 1 1 d . U . . .
H82 H 0.8288 0.5280 0.3888 0.048 Uiso 1 1 calc R U . . .
H83 H 0.7757 0.5094 0.4694 0.048 Uiso 1 1 calc R U . . .
N9 N 0.88259(19) 0.51980(17) 0.44727(17) 0.0384(7) Uani 1 1 d D U . . .
C60 C 0.9541(2) 0.5064(2) 0.4019(2) 0.0410(9) Uani 1 1 d . U . . .
H84 H 0.9924 0.5196 0.4110 0.049 Uiso 1 1 calc R U . . .
H85 H 0.9638 0.5320 0.3530 0.049 Uiso 1 1 calc R U . . .
C61 C 0.9572(2) 0.4345(2) 0.4139(2) 0.0402(9) Uani 1 1 d . U . . .
H86 H 0.9507 0.4093 0.4621 0.048 Uiso 1 1 calc R U . . .
H87 H 1.0059 0.4265 0.3823 0.048 Uiso 1 1 calc R U . . .
C62 C 0.8946(2) 0.3369(2) 0.4245(2) 0.0433(9) Uani 1 1 d . U . . .
O10 O 0.9165(2) 0.30323(16) 0.46812(18) 0.0565(8) Uani 1 1 d . U . . .
N10 N 0.8623(2) 0.31295(18) 0.39750(18) 0.0449(8) Uani 1 1 d . U . . .
H88 H 0.8511 0.3411 0.3647 0.054 Uiso 1 1 calc R U . . .
C63 C 0.8440(3) 0.2442(2) 0.4177(2) 0.0525(11) Uani 1 1 d . U . . .
C64 C 0.8010(3) 0.2106(3) 0.4961(3) 0.0614(13) Uani 1 1 d . U . . .
H89 H 0.7933 0.1638 0.5077 0.074 Uiso 1 1 calc R U . . .
H90 H 0.8300 0.2152 0.5194 0.074 Uiso 1 1 calc R U . . .
C65 C 0.7275(4) 0.2387(3) 0.5231(3) 0.0738(16) Uani 1 1 d . U . . .
H91 H 0.7352 0.2846 0.5151 0.089 Uiso 1 1 calc R U . . .
H92 H 0.7011 0.2147 0.5736 0.089 Uiso 1 1 calc R U . . .
C66 C 0.6813(4) 0.2346(3) 0.4872(3) 0.0760(16) Uani 1 1 d . U . . .
H93 H 0.6345 0.2546 0.5045 0.091 Uiso 1 1 calc R U . . .
H94 H 0.6703 0.1885 0.4980 0.091 Uiso 1 1 calc R U . . .
C67 C 0.7225(3) 0.2697(3) 0.4086(3) 0.0602(12) Uani 1 1 d . U . . .
H95 H 0.6933 0.2648 0.3856 0.072 Uiso 1 1 calc R U . . .
H96 H 0.7296 0.3165 0.3975 0.072 Uiso 1 1 calc R U . . .
C68 C 0.7966(3) 0.2415(2) 0.3818(2) 0.0513(11) Uani 1 1 d . U . . .
H97 H 0.8232 0.2658 0.3314 0.062 Uiso 1 1 calc R U . . .
H98 H 0.7888 0.1958 0.3891 0.062 Uiso 1 1 calc R U . . .
C69 C 0.9118(3) 0.2076(2) 0.3892(3) 0.0547(11) Uani 1 1 d . U . . .
O11 O 0.9098(2) 0.14766(19) 0.4135(2) 0.0713(10) Uani 1 1 d . U . . .
N11 N 0.9693(2) 0.2425(2) 0.3334(2) 0.0566(10) Uani 1 1 d . U . . .
H99 H 0.9720 0.2848 0.3219 0.068 Uiso 1 1 calc R U . . .
C70 C 1.0286(3) 0.2131(3) 0.2901(3) 0.0596(12) Uani 1 1 d . U . . .
C71 C 1.0762(4) 0.1749(4) 0.3272(4) 0.089(2) Uani 1 1 d . U . . .
H100 H 1.1152 0.1559 0.2973 0.133 Uiso 1 1 calc R U . . .
H101 H 1.0979 0.2043 0.3376 0.133 Uiso 1 1 calc R U . . .
H102 H 1.0458 0.1403 0.3705 0.133 Uiso 1 1 calc R U . . .
C72 C 1.0741(3) 0.2672(3) 0.2223(3) 0.0700(15) Uani 1 1 d . U . . .
H103 H 1.1141 0.2487 0.1926 0.105 Uiso 1 1 calc R U . . .
H104 H 1.0432 0.2896 0.1987 0.105 Uiso 1 1 calc R U . . .
H105 H 1.0945 0.2981 0.2318 0.105 Uiso 1 1 calc R U . . .
C73 C 0.9980(3) 0.1667(3) 0.2731(3) 0.0651(14) Uani 1 1 d . U . . .
O12 O 1.0282(3) 0.1186(2) 0.2642(3) 0.1059(18) Uani 1 1 d . U . . .
O13 O 0.9391(2) 0.1855(2) 0.2635(2) 0.0688(10) Uani 1 1 d . U . . .
C74 C 0.9069(4) 0.1424(5) 0.2482(4) 0.101(2) Uani 1 1 d . U . . .
H106 H 0.9432 0.1352 0.2069 0.151 Uiso 1 1 calc R U . . .
H107 H 0.8647 0.1618 0.2398 0.151 Uiso 1 1 calc R U . . .
H108 H 0.8911 0.1008 0.2876 0.151 Uiso 1 1 calc R U . . .
C75 C 0.8519(3) 0.7696(2) 0.3334(2) 0.0412(9) Uani 1 1 d D U . . .
O14 O 0.79792(19) 0.78897(16) 0.37273(17) 0.0512(8) Uani 1 1 d . U . . .
C76 C 0.9263(6) 0.7854(7) 0.3239(7) 0.0459(13) Uani 0.830(8) 1 d D U P B 1
H109 H 0.9342 0.8330 0.3081 0.055 Uiso 0.830(8) 1 calc R U P B 1
H110 H 0.9640 0.7710 0.2878 0.055 Uiso 0.830(8) 1 calc R U P B 1
C77 C 0.9339(3) 0.7520(3) 0.3918(3) 0.0428(11) Uani 0.830(8) 1 d D U P B 1
H111 H 0.8935 0.7634 0.4287 0.051 Uiso 0.830(8) 1 calc R U P B 1
H112 H 0.9806 0.7675 0.3865 0.051 Uiso 0.830(8) 1 calc R U P B 1
C78 C 0.9319(3) 0.6783(2) 0.4124(3) 0.0428(12) Uani 0.830(8) 1 d D U P B 1
H113 H 0.8897 0.6643 0.4092 0.051 Uiso 0.830(8) 1 calc R U P B 1
H114 H 0.9769 0.6669 0.3791 0.051 Uiso 0.830(8) 1 calc R U P B 1
C79 C 0.9263(6) 0.6416(3) 0.4848(4) 0.0430(13) Uani 0.830(8) 1 d D U P B 1
H115 H 0.8811 0.6530 0.5180 0.052 Uiso 0.830(8) 1 calc R U P B 1
H116 H 0.9682 0.6563 0.4881 0.052 Uiso 0.830(8) 1 calc R U P B 1
C80 C 0.9251(4) 0.5681(3) 0.5067(3) 0.0405(12) Uani 0.830(8) 1 d D U P B 1
H117 H 0.9731 0.5554 0.4787 0.049 Uiso 0.830(8) 1 calc R U P B 1
H118 H 0.9162 0.5477 0.5560 0.049 Uiso 0.830(8) 1 calc R U P B 1
C81 C 0.8653(4) 0.5440(4) 0.4966(4) 0.0390(15) Uani 0.830(8) 1 d D U P B 1
O15 O 0.8010(3) 0.5502(4) 0.5333(4) 0.0468(17) Uani 0.830(8) 1 d D U P B 1
C82 C 0.926(3) 0.782(3) 0.327(4) 0.047(4) Uani 0.170(8) 1 d D U P B 2
H119 H 0.9243 0.8201 0.3393 0.057 Uiso 0.170(8) 1 calc R U P B 2
H120 H 0.9611 0.7935 0.2780 0.057 Uiso 0.170(8) 1 calc R U P B 2
C83 C 0.9539(13) 0.7261(15) 0.3714(11) 0.046(3) Uani 0.170(8) 1 d D U P B 2
H121 H 0.9635 0.6903 0.3541 0.055 Uiso 0.170(8) 1 calc R U P B 2
H122 H 1.0008 0.7407 0.3664 0.055 Uiso 0.170(8) 1 calc R U P B 2
C84 C 0.9013(12) 0.7005(10) 0.4475(10) 0.037(3) Uani 0.170(8) 1 d D U P B 2
H123 H 0.8902 0.7370 0.4638 0.045 Uiso 0.170(8) 1 calc R U P B 2
H124 H 0.8551 0.6847 0.4522 0.045 Uiso 0.170(8) 1 calc R U P B 2
C85 C 0.928(3) 0.6467(12) 0.4940(19) 0.043(3) Uani 0.170(8) 1 d D U P B 2
H125 H 0.8916 0.6370 0.5425 0.051 Uiso 0.170(8) 1 calc R U P B 2
H126 H 0.9740 0.6630 0.4895 0.051 Uiso 0.170(8) 1 calc R U P B 2
C86 C 0.9422(16) 0.5837(13) 0.4817(18) 0.040(3) Uani 0.170(8) 1 d D U P B 2
H127 H 0.9567 0.5518 0.5171 0.049 Uiso 0.170(8) 1 calc R U P B 2
H128 H 0.9835 0.5915 0.4357 0.049 Uiso 0.170(8) 1 calc R U P B 2
C87 C 0.8763(18) 0.555(2) 0.484(2) 0.040(3) Uani 0.170(8) 1 d D U P B 2
O16 O 0.8132(17) 0.566(2) 0.520(2) 0.045(5) Uani 0.170(8) 1 d D U P B 2
N12 N 0.2721(6) 0.3633(6) 0.3998(6) 0.0475(18) Uani 0.608(6) 1 d D U P C 1
H129 H 0.2367 0.3764 0.4305 0.057 Uiso 0.608(6) 1 calc R U P C 1
C88 C 0.2654(12) 0.3651(15) 0.3440(12) 0.0477(19) Uani 0.608(6) 1 d D U P C 1
O17 O 0.3020(13) 0.3359(10) 0.3063(9) 0.045(3) Uani 0.608(6) 1 d D U P C 1
O18 O 0.2056(9) 0.3963(8) 0.3388(6) 0.0565(19) Uani 0.608(6) 1 d D U P C 1
C89 C 0.1917(10) 0.3977(8) 0.2824(7) 0.064(2) Uani 0.608(6) 1 d D U P C 1
H130 H 0.1409 0.4097 0.2909 0.076 Uiso 0.608(6) 1 calc R U P C 1
H131 H 0.1961 0.3537 0.2810 0.076 Uiso 0.608(6) 1 calc R U P C 1
C90 C 0.2426(6) 0.4441(6) 0.2144(5) 0.072(2) Uani 0.608(6) 1 d D U P C 1
C91 C 0.2898(6) 0.4887(6) 0.2059(6) 0.089(2) Uani 0.608(6) 1 d D U P C 1
H132 H 0.2927 0.4882 0.2460 0.107 Uiso 0.608(6) 1 calc R U P C 1
C92 C 0.3345(8) 0.5354(7) 0.1417(7) 0.111(3) Uani 0.608(6) 1 d D U P C 1
H133 H 0.3690 0.5635 0.1380 0.133 Uiso 0.608(6) 1 calc R U P C 1
C93 C 0.3268(9) 0.5388(8) 0.0869(8) 0.116(3) Uani 0.608(6) 1 d D U P C 1
H134 H 0.3530 0.5730 0.0441 0.139 Uiso 0.608(6) 1 calc R U P C 1
C94 C 0.2810(10) 0.4936(8) 0.0883(7) 0.105(3) Uani 0.608(6) 1 d D U P C 1
H135 H 0.2795 0.4948 0.0474 0.127 Uiso 0.608(6) 1 calc R U P C 1
C95 C 0.2373(8) 0.4464(7) 0.1554(6) 0.092(2) Uani 0.608(6) 1 d D U P C 1
H136 H 0.2045 0.4164 0.1595 0.110 Uiso 0.608(6) 1 calc R U P C 1
C96 C 0.3383(6) 0.3396(5) 0.4102(5) 0.0461(15) Uani 0.608(6) 1 d D U P C 1
C97 C 0.4050(6) 0.3865(5) 0.3540(5) 0.0472(18) Uani 0.608(6) 1 d D U P C 1
H137 H 0.4155 0.3848 0.3086 0.057 Uiso 0.608(6) 1 calc R U P C 1
H138 H 0.3925 0.4312 0.3515 0.057 Uiso 0.608(6) 1 calc R U P C 1
C98 C 0.4741(6) 0.3714(6) 0.3666(5) 0.054(2) Uani 0.608(6) 1 d D U P C 1
H139 H 0.5129 0.4060 0.3317 0.065 Uiso 0.608(6) 1 calc R U P C 1
H140 H 0.4919 0.3300 0.3612 0.065 Uiso 0.608(6) 1 calc R U P C 1
C99 C 0.4592(6) 0.3664(6) 0.4397(5) 0.055(2) Uani 0.608(6) 1 d D U P C 1
H141 H 0.5031 0.3518 0.4484 0.066 Uiso 0.608(6) 1 calc R U P C 1
H142 H 0.4490 0.4096 0.4430 0.066 Uiso 0.608(6) 1 calc R U P C 1
C100 C 0.3942(6) 0.3186(6) 0.4942(5) 0.052(2) Uani 0.608(6) 1 d D U P C 1
H143 H 0.4066 0.2747 0.4934 0.063 Uiso 0.608(6) 1 calc R U P C 1
H144 H 0.3844 0.3172 0.5406 0.063 Uiso 0.608(6) 1 calc R U P C 1
C101 C 0.3258(6) 0.3364(6) 0.4823(5) 0.0494(19) Uani 0.608(6) 1 d D U P C 1
H145 H 0.3113 0.3791 0.4860 0.059 Uiso 0.608(6) 1 calc R U P C 1
H146 H 0.2853 0.3038 0.5185 0.059 Uiso 0.608(6) 1 calc R U P C 1
C102 C 0.3480(7) 0.2705(5) 0.4089(8) 0.045(2) Uani 0.608(6) 1 d D U P C 1
O19 O 0.4063(8) 0.2536(7) 0.3738(10) 0.048(3) Uani 0.608(6) 1 d D U P C 1
N13 N 0.2885(7) 0.2292(4) 0.4502(8) 0.0509(18) Uani 0.608(6) 1 d D U P C 1
H147 H 0.2470 0.2441 0.4723 0.061 Uiso 0.608(6) 1 calc R U P C 1
C103 C 0.2898(6) 0.1611(4) 0.4598(6) 0.0521(17) Uani 0.608(6) 1 d D U P C 1
C104 C 0.3288(6) 0.1239(5) 0.5052(5) 0.0597(18) Uani 0.608(6) 1 d D U P C 1
H148 H 0.3815 0.1378 0.4791 0.072 Uiso 0.608(6) 1 calc R U P C 1
H149 H 0.3095 0.1355 0.5466 0.072 Uiso 0.608(6) 1 calc R U P C 1
C105 C 0.3207(8) 0.0507(5) 0.5287(6) 0.073(2) Uani 0.608(6) 1 d D U P C 1
H150 H 0.3412 0.0302 0.5631 0.088 Uiso 0.608(6) 1 calc R U P C 1
H151 H 0.3492 0.0379 0.4885 0.088 Uiso 0.608(6) 1 calc R U P C 1
C106 C 0.2415(8) 0.0260(6) 0.5607(5) 0.083(2) Uani 0.608(6) 1 d D U P C 1
H152 H 0.2395 -0.0208 0.5692 0.099 Uiso 0.608(6) 1 calc R U P C 1
H153 H 0.2150 0.0311 0.6058 0.099 Uiso 0.608(6) 1 calc R U P C 1
C107 C 0.2048(7) 0.0622(5) 0.5142(5) 0.073(2) Uani 0.608(6) 1 d D U P C 1
H154 H 0.2284 0.0534 0.4709 0.087 Uiso 0.608(6) 1 calc R U P C 1
H155 H 0.1529 0.0462 0.5374 0.087 Uiso 0.608(6) 1 calc R U P C 1
C108 C 0.2092(6) 0.1340(5) 0.4966(6) 0.063(2) Uani 0.608(6) 1 d D U P C 1
H156 H 0.1835 0.1431 0.5395 0.075 Uiso 0.608(6) 1 calc R U P C 1
H157 H 0.1845 0.1559 0.4660 0.075 Uiso 0.608(6) 1 calc R U P C 1
N14 N 0.2748(10) 0.3752(11) 0.3884(11) 0.050(2) Uani 0.392(6) 1 d D U P C 2
H158 H 0.2418 0.3919 0.4169 0.060 Uiso 0.392(6) 1 calc R U P C 2
C109 C 0.263(2) 0.370(2) 0.3378(19) 0.052(3) Uani 0.392(6) 1 d D U P C 2
O20 O 0.305(2) 0.3481(18) 0.2949(16) 0.052(5) Uani 0.392(6) 1 d D U P C 2
O21 O 0.2068(15) 0.4063(14) 0.3305(11) 0.060(3) Uani 0.392(6) 1 d D U P C 2
C110 C 0.1876(16) 0.4040(13) 0.2779(10) 0.068(3) Uani 0.392(6) 1 d D U P C 2
H159 H 0.1337 0.4017 0.2958 0.081 Uiso 0.392(6) 1 calc R U P C 2
H160 H 0.2052 0.3639 0.2690 0.081 Uiso 0.392(6) 1 calc R U P C 2
C111 C 0.2185(11) 0.4605(8) 0.2116(8) 0.080(3) Uani 0.392(6) 1 d D U P C 2
C112 C 0.1942(11) 0.5224(9) 0.2046(10) 0.099(4) Uani 0.392(6) 1 d D U P C 2
H161 H 0.1559 0.5291 0.2435 0.119 Uiso 0.392(6) 1 calc R U P C 2
C113 C 0.2249(13) 0.5755(10) 0.1413(10) 0.114(5) Uani 0.392(6) 1 d D U P C 2
H162 H 0.2126 0.6185 0.1386 0.137 Uiso 0.392(6) 1 calc R U P C 2
C114 C 0.2713(13) 0.5643(11) 0.0859(11) 0.117(4) Uani 0.392(6) 1 d D U P C 2
H163 H 0.2859 0.5995 0.0425 0.141 Uiso 0.392(6) 1 calc R U P C 2
C115 C 0.3009(15) 0.5044(11) 0.0855(10) 0.105(4) Uani 0.392(6) 1 d D U P C 2
H164 H 0.3388 0.4992 0.0456 0.126 Uiso 0.392(6) 1 calc R U P C 2
C116 C 0.2682(12) 0.4512(11) 0.1521(9) 0.101(4) Uani 0.392(6) 1 d D U P C 2
H165 H 0.2813 0.4084 0.1549 0.121 Uiso 0.392(6) 1 calc R U P C 2
C117 C 0.3426(9) 0.3535(7) 0.3973(8) 0.0472(19) Uani 0.392(6) 1 d D U P C 2
C118 C 0.4063(10) 0.4025(9) 0.3380(9) 0.051(3) Uani 0.392(6) 1 d D U P C 2
H166 H 0.4164 0.3982 0.2939 0.061 Uiso 0.392(6) 1 calc R U P C 2
H167 H 0.3910 0.4470 0.3341 0.061 Uiso 0.392(6) 1 calc R U P C 2
C119 C 0.4771(9) 0.3938(9) 0.3478(8) 0.049(3) Uani 0.392(6) 1 d D U P C 2
H168 H 0.5130 0.4301 0.3115 0.059 Uiso 0.392(6) 1 calc R U P C 2
H169 H 0.4981 0.3530 0.3426 0.059 Uiso 0.392(6) 1 calc R U P C 2
C120 C 0.4635(9) 0.3916(8) 0.4197(8) 0.049(3) Uani 0.392(6) 1 d D U P C 2
H170 H 0.5088 0.3805 0.4265 0.059 Uiso 0.392(6) 1 calc R U P C 2
H171 H 0.4507 0.4349 0.4221 0.059 Uiso 0.392(6) 1 calc R U P C 2
C121 C 0.4024(9) 0.3419(8) 0.4766(8) 0.049(3) Uani 0.392(6) 1 d D U P C 2
H172 H 0.3938 0.3426 0.5219 0.058 Uiso 0.392(6) 1 calc R U P C 2
H173 H 0.4171 0.2982 0.4767 0.058 Uiso 0.392(6) 1 calc R U P C 2
C122 C 0.3318(9) 0.3551(9) 0.4673(8) 0.047(2) Uani 0.392(6) 1 d D U P C 2
H174 H 0.3159 0.3981 0.4690 0.057 Uiso 0.392(6) 1 calc R U P C 2
H175 H 0.2930 0.3219 0.5057 0.057 Uiso 0.392(6) 1 calc R U P C 2
C123 C 0.3539(10) 0.2839(7) 0.3992(11) 0.042(2) Uani 0.392(6) 1 d D U P C 2
O22 O 0.4127(11) 0.2684(11) 0.3626(15) 0.040(3) Uani 0.392(6) 1 d D U P C 2
N15 N 0.2974(10) 0.2403(7) 0.4437(12) 0.046(2) Uani 0.392(6) 1 d D U P C 2
H176 H 0.2547 0.2539 0.4651 0.055 Uiso 0.392(6) 1 calc R U P C 2
C124 C 0.3039(9) 0.1711(7) 0.4582(9) 0.050(2) Uani 0.392(6) 1 d D U P C 2
C125 C 0.3535(9) 0.1426(7) 0.4954(8) 0.056(2) Uani 0.392(6) 1 d D U P C 2
H177 H 0.4041 0.1609 0.4629 0.067 Uiso 0.392(6) 1 calc R U P C 2
H178 H 0.3378 0.1570 0.5347 0.067 Uiso 0.392(6) 1 calc R U P C 2
C126 C 0.3541(9) 0.0698(8) 0.5225(8) 0.063(3) Uani 0.392(6) 1 d D U P C 2
H179 H 0.3823 0.0560 0.5507 0.076 Uiso 0.392(6) 1 calc R U P C 2
H180 H 0.3790 0.0554 0.4830 0.076 Uiso 0.392(6) 1 calc R U P C 2
C127 C 0.2778(10) 0.0375(9) 0.5661(8) 0.076(3) Uani 0.392(6) 1 d D U P C 2
H181 H 0.2802 -0.0099 0.5776 0.091 Uiso 0.392(6) 1 calc R U P C 2
H182 H 0.2560 0.0452 0.6100 0.091 Uiso 0.392(6) 1 calc R U P C 2
C128 C 0.2305(9) 0.0639(8) 0.5278(9) 0.070(3) Uani 0.392(6) 1 d D U P C 2
H183 H 0.2493 0.0513 0.4870 0.084 Uiso 0.392(6) 1 calc R U P C 2
H184 H 0.1802 0.0441 0.5585 0.084 Uiso 0.392(6) 1 calc R U P C 2
C129 C 0.2284(9) 0.1356(7) 0.5044(10) 0.056(3) Uani 0.392(6) 1 d D U P C 2
H185 H 0.2051 0.1478 0.5455 0.068 Uiso 0.392(6) 1 calc R U P C 2
H186 H 0.1977 0.1500 0.4785 0.068 Uiso 0.392(6) 1 calc R U P C 2
C130 C 0.3287(3) 0.1583(2) 0.3872(2) 0.0486(10) Uani 1 1 d . U . . .
O23 O 0.3779(2) 0.12222(16) 0.37159(16) 0.0550(8) Uani 1 1 d . U . . .
N16 N 0.2972(2) 0.19276(19) 0.34509(19) 0.0459(8) Uani 1 1 d . U . . .
H187 H 0.2630 0.2187 0.3583 0.055 Uiso 1 1 calc R U . . .
C131 C 0.3187(2) 0.1881(2) 0.2778(2) 0.0431(9) Uani 1 1 d . U . . .
C132 C 0.2790(2) 0.2385(2) 0.2394(2) 0.0444(9) Uani 1 1 d . U . . .
H188 H 0.2260 0.2332 0.2698 0.053 Uiso 1 1 calc R U . . .
H189 H 0.2967 0.2826 0.2288 0.053 Uiso 1 1 calc R U . . .
C133 C 0.2917(3) 0.2316(2) 0.1723(2) 0.0440(9) Uani 1 1 d . U . . .
H190 H 0.2648 0.2645 0.1494 0.053 Uiso 1 1 calc R U . . .
H191 H 0.3444 0.2398 0.1406 0.053 Uiso 1 1 calc R U . . .
N17 N 0.2673(2) 0.16723(18) 0.18519(19) 0.0469(8) Uani 1 1 d . U . . .
C134 C 0.2998(3) 0.1142(2) 0.2231(2) 0.0505(11) Uani 1 1 d . U . . .
H192 H 0.3519 0.1132 0.1925 0.061 Uiso 1 1 calc R U . . .
H193 H 0.2747 0.0725 0.2363 0.061 Uiso 1 1 calc R U . . .
C135 C 0.2943(3) 0.1210(2) 0.2881(2) 0.0481(10) Uani 1 1 d . U . . .
H194 H 0.3244 0.0885 0.3069 0.058 Uiso 1 1 calc R U . . .
H195 H 0.2429 0.1106 0.3232 0.058 Uiso 1 1 calc R U . . .
C136 C 0.4015(2) 0.20284(19) 0.2347(2) 0.0375(9) Uani 1 1 d . U . . .
O24 O 0.44207(17) 0.16761(14) 0.20662(15) 0.0438(7) Uani 1 1 d . U . . .
N18 N 0.42671(18) 0.26055(16) 0.22686(17) 0.0368(7) Uani 1 1 d . U . . .
H196 H 0.3961 0.2839 0.2489 0.044 Uiso 1 1 calc R U . . .
C137 C 0.5026(2) 0.2847(2) 0.1833(2) 0.0381(8) Uani 1 1 d . U . . .
C138 C 0.5159(2) 0.3466(2) 0.1927(2) 0.0394(9) Uani 1 1 d . U . . .
H197 H 0.5000 0.3368 0.2425 0.047 Uiso 1 1 calc R U . . .
H198 H 0.5689 0.3591 0.1686 0.047 Uiso 1 1 calc R U . . .
C139 C 0.4751(3) 0.4038(2) 0.1645(2) 0.0461(10) Uani 1 1 d . U . . .
H199 H 0.4218 0.3935 0.1921 0.055 Uiso 1 1 calc R U . . .
H200 H 0.4878 0.4425 0.1693 0.055 Uiso 1 1 calc R U . . .
C140 C 0.4942(3) 0.4190(2) 0.0884(2) 0.0506(11) Uani 1 1 d . U . . .
H201 H 0.4644 0.4540 0.0726 0.061 Uiso 1 1 calc R U . . .
H202 H 0.5464 0.4342 0.0598 0.061 Uiso 1 1 calc R U . . .
C141 C 0.4797(3) 0.3587(2) 0.0792(2) 0.0455(10) Uani 1 1 d . U . . .
H203 H 0.4945 0.3686 0.0295 0.055 Uiso 1 1 calc R U . . .
H204 H 0.4267 0.3461 0.1043 0.055 Uiso 1 1 calc R U . . .
C142 C 0.5216(2) 0.3022(2) 0.1063(2) 0.0409(9) Uani 1 1 d . U . . .
H205 H 0.5748 0.3138 0.0787 0.049 Uiso 1 1 calc R U . . .
H206 H 0.5102 0.2638 0.1001 0.049 Uiso 1 1 calc R U . . .
C143 C 0.5532(2) 0.2332(2) 0.2058(2) 0.0382(9) Uani 1 1 d . U . . .
O25 O 0.60758(16) 0.21835(14) 0.16347(14) 0.0421(6) Uani 1 1 d . U . . .
N19 N 0.5348(2) 0.20762(17) 0.27389(17) 0.0422(8) Uani 1 1 d . U . . .
H207 H 0.4941 0.2186 0.3018 0.051 Uiso 1 1 calc R U . . .
C144 C 0.5795(3) 0.1622(2) 0.3040(2) 0.0479(10) Uani 1 1 d . U . . .
C145 C 0.5355(3) 0.1338(3) 0.3826(2) 0.0568(12) Uani 1 1 d . U . . .
H208 H 0.5180 0.1695 0.3999 0.068 Uiso 1 1 calc R U . . .
H209 H 0.4923 0.1076 0.3944 0.068 Uiso 1 1 calc R U . . .
C146 C 0.5813(4) 0.0919(3) 0.4176(3) 0.0716(15) Uani 1 1 d . U . . .
H210 H 0.5510 0.0733 0.4682 0.086 Uiso 1 1 calc R U . . .
H211 H 0.5976 0.0556 0.4012 0.086 Uiso 1 1 calc R U . . .
C147 C 0.6467(4) 0.1294(3) 0.4030(3) 0.0762(16) Uani 1 1 d . U . . .
H212 H 0.6758 0.1003 0.4261 0.091 Uiso 1 1 calc R U . . .
H213 H 0.6306 0.1642 0.4218 0.091 Uiso 1 1 calc R U . . .
C148 C 0.6942(4) 0.1594(3) 0.3247(3) 0.0683(14) Uani 1 1 d . U . . .
H214 H 0.7342 0.1879 0.3157 0.082 Uiso 1 1 calc R U . . .
H215 H 0.7166 0.1244 0.3075 0.082 Uiso 1 1 calc R U . . .
C149 C 0.6506(3) 0.1983(2) 0.2858(2) 0.0515(11) Uani 1 1 d . U . . .
H216 H 0.6818 0.2111 0.2355 0.062 Uiso 1 1 calc R U . . .
H217 H 0.6377 0.2386 0.2955 0.062 Uiso 1 1 calc R U . . .
C150 C 0.5965(2) 0.1068(2) 0.2763(2) 0.0418(9) Uani 1 1 d . U . . .
O26 O 0.65908(17) 0.08964(15) 0.25139(15) 0.0467(7) Uani 1 1 d . U . . .
N20 N 0.5385(2) 0.07649(17) 0.28452(18) 0.0438(7) Uani 0.66(3) 1 d D U P D 1
H218 H 0.4948 0.0914 0.2993 0.053 Uiso 0.66(3) 1 calc R U P D 1
C151 C 0.5493(6) 0.0174(4) 0.2683(5) 0.0428(14) Uani 0.66(3) 1 d D U P D 1
C152 C 0.4761(6) -0.0023(6) 0.2746(6) 0.0480(18) Uani 0.66(3) 1 d D U P D 1
H219 H 0.4597 0.0350 0.2447 0.058 Uiso 0.66(3) 1 calc R U P D 1
H220 H 0.4831 -0.0380 0.2575 0.058 Uiso 0.66(3) 1 calc R U P D 1
C153 C 0.4170(6) -0.0241(6) 0.3483(6) 0.051(2) Uani 0.66(3) 1 d D U P D 1
H221 H 0.3720 -0.0391 0.3500 0.062 Uiso 0.66(3) 1 calc R U P D 1
H222 H 0.4053 0.0129 0.3638 0.062 Uiso 0.66(3) 1 calc R U P D 1
C154 C 0.4429(8) -0.0800(5) 0.3975(5) 0.056(3) Uani 0.66(3) 1 d D U P D 1
H223 H 0.4053 -0.0919 0.4459 0.068 Uiso 0.66(3) 1 calc R U P D 1
H224 H 0.4498 -0.1186 0.3850 0.068 Uiso 0.66(3) 1 calc R U P D 1
C155 C 0.5131(8) -0.0591(5) 0.3921(4) 0.053(2) Uani 0.66(3) 1 d D U P D 1
H225 H 0.5295 -0.0958 0.4226 0.064 Uiso 0.66(3) 1 calc R U P D 1
H226 H 0.5044 -0.0232 0.4090 0.064 Uiso 0.66(3) 1 calc R U P D 1
C156 C 0.5734(7) -0.0371(5) 0.3194(4) 0.0483(19) Uani 0.66(3) 1 d D U P D 1
H227 H 0.5869 -0.0744 0.3043 0.058 Uiso 0.66(3) 1 calc R U P D 1
H228 H 0.6170 -0.0212 0.3190 0.058 Uiso 0.66(3) 1 calc R U P D 1
N21 N 0.5385(2) 0.07649(17) 0.28452(18) 0.0438(7) Uani 0.34(3) 1 d D U P D 2
H229 H 0.4962 0.0932 0.3009 0.053 Uiso 0.34(3) 1 calc R U P D 2
C157 C 0.5364(12) 0.0182(7) 0.2694(10) 0.0447(19) Uani 0.34(3) 1 d D U P D 2
C158 C 0.4658(11) 0.0080(11) 0.2657(10) 0.043(2) Uani 0.34(3) 1 d D U P D 2
H230 H 0.4540 0.0500 0.2376 0.052 Uiso 0.34(3) 1 calc R U P D 2
H231 H 0.4745 -0.0219 0.2410 0.052 Uiso 0.34(3) 1 calc R U P D 2
C159 C 0.4001(12) -0.0191(10) 0.3348(11) 0.048(3) Uani 0.34(3) 1 d D U P D 2
H232 H 0.3602 -0.0329 0.3281 0.058 Uiso 0.34(3) 1 calc R U P D 2
H233 H 0.3823 0.0150 0.3545 0.058 Uiso 0.34(3) 1 calc R U P D 2
C160 C 0.4204(14) -0.0775(9) 0.3855(11) 0.057(4) Uani 0.34(3) 1 d D U P D 2
H234 H 0.3794 -0.0896 0.4322 0.068 Uiso 0.34(3) 1 calc R U P D 2
H235 H 0.4266 -0.1149 0.3711 0.068 Uiso 0.34(3) 1 calc R U P D 2
C161 C 0.4878(15) -0.0658(11) 0.3900(8) 0.054(4) Uani 0.34(3) 1 d D U P D 2
H236 H 0.4987 -0.1064 0.4211 0.065 Uiso 0.34(3) 1 calc R U P D 2
H237 H 0.4795 -0.0327 0.4107 0.065 Uiso 0.34(3) 1 calc R U P D 2
C162 C 0.5528(12) -0.0432(9) 0.3204(7) 0.046(3) Uani 0.34(3) 1 d D U P D 2
H238 H 0.5648 -0.0780 0.3016 0.056 Uiso 0.34(3) 1 calc R U P D 2
H239 H 0.5957 -0.0336 0.3258 0.056 Uiso 0.34(3) 1 calc R U P D 2
C163 C 0.6032(2) 0.03140(19) 0.1946(2) 0.0384(8) Uani 1 1 d D U . . .
O27 O 0.64700(17) -0.00844(14) 0.17868(15) 0.0457(7) Uani 1 1 d . U . . .
N22 N 0.60008(19) 0.08856(15) 0.14617(17) 0.0361(7) Uani 1 1 d . U . . .
H240 H 0.5699 0.1169 0.1598 0.043 Uiso 1 1 calc R U . . .
C164 C 0.6451(2) 0.10465(19) 0.0722(2) 0.0363(8) Uani 1 1 d . U . . .
C165 C 0.6290(2) 0.17277(19) 0.0326(2) 0.0386(9) Uani 1 1 d . U . . .
H241 H 0.6380 0.2037 0.0501 0.046 Uiso 1 1 calc R U . . .
H242 H 0.6631 0.1859 -0.0170 0.046 Uiso 1 1 calc R U . . .
C166 C 0.5505(3) 0.1768(2) 0.0398(2) 0.0424(9) Uani 1 1 d . U . . .
H243 H 0.5165 0.1710 0.0882 0.051 Uiso 1 1 calc R U . . .
H244 H 0.5447 0.2202 0.0092 0.051 Uiso 1 1 calc R U . . .
N23 N 0.5315(2) 0.12714(18) 0.0217(2) 0.0454(8) Uani 1 1 d . U . . .
C167 C 0.5465(3) 0.0611(2) 0.0579(3) 0.0481(10) Uani 1 1 d . U . . .
H245 H 0.5359 0.0312 0.0402 0.058 Uiso 1 1 calc R U . . .
H246 H 0.5139 0.0472 0.1079 0.058 Uiso 1 1 calc R U . . .
C168 C 0.6255(2) 0.0570(2) 0.0477(2) 0.0407(9) Uani 1 1 d . U . . .
H247 H 0.6581 0.0671 -0.0019 0.049 Uiso 1 1 calc R U . . .
H248 H 0.6334 0.0122 0.0741 0.049 Uiso 1 1 calc R U . . .
C169 C 0.7271(2) 0.10434(19) 0.0549(2) 0.0361(8) Uani 1 1 d . U . . .
O28 O 0.77071(17) 0.08980(16) 0.00644(16) 0.0493(7) Uani 1 1 d . U . . .
N24 N 0.74627(19) 0.12557(15) 0.09287(16) 0.0362(7) Uani 1 1 d . U . . .
H249 H 0.7105 0.1335 0.1275 0.043 Uiso 1 1 calc R U . . .
C170 C 0.8209(2) 0.1367(2) 0.0822(2) 0.0375(8) Uani 1 1 d D U . . .
C171 C 0.8167(2) 0.1780(2) 0.1237(2) 0.0416(9) Uani 1 1 d . U . . .
H250 H 0.7824 0.1557 0.1727 0.050 Uiso 1 1 calc R U . . .
H251 H 0.8656 0.1823 0.1218 0.050 Uiso 1 1 calc R U . . .
C172 C 0.7912(2) 0.2455(2) 0.0955(2) 0.0433(9) Uani 1 1 d . U . . .
H252 H 0.7399 0.2416 0.1029 0.052 Uiso 1 1 calc R U . . .
H253 H 0.7929 0.2715 0.1212 0.052 Uiso 1 1 calc R U . . .
C173 C 0.8389(2) 0.2805(2) 0.0184(2) 0.0464(10) Uani 1 1 d . U . . .
H254 H 0.8177 0.3218 0.0009 0.056 Uiso 1 1 calc R U . . .
H255 H 0.8884 0.2908 0.0117 0.056 Uiso 1 1 calc R U . . .
C174 C 0.8449(3) 0.2395(2) -0.0228(2) 0.0476(10) Uani 1 1 d . U . . .
H256 H 0.8790 0.2623 -0.0718 0.057 Uiso 1 1 calc R U . . .
H257 H 0.7964 0.2337 -0.0209 0.057 Uiso 1 1 calc R U . . .
C175 C 0.8723(2) 0.1735(2) 0.0057(2) 0.0456(10) Uani 1 1 d . U . . .
H258 H 0.9219 0.1791 0.0014 0.055 Uiso 1 1 calc R U . . .
H259 H 0.8754 0.1477 -0.0219 0.055 Uiso 1 1 calc R U . . .
C176 C 0.8582(11) 0.0746(8) 0.1070(14) 0.046(3) Uani 0.49(4) 1 d D U P E 1
O29 O 0.9238(11) 0.0767(12) 0.0923(13) 0.058(4) Uani 0.49(4) 1 d D U P E 1
N25 N 0.8132(11) 0.0218(9) 0.1490(12) 0.046(3) Uani 0.49(4) 1 d D U P E 1
H260 H 0.7695 0.0213 0.1501 0.056 Uiso 0.49(4) 1 calc R U P E 1
C177 C 0.8348(10) -0.0352(8) 0.1932(8) 0.052(2) Uani 0.49(4) 1 d D U P E 1
C178 C 0.7758(14) -0.0895(12) 0.2291(13) 0.059(4) Uani 0.49(4) 1 d D U P E 1
H261 H 0.7901 -0.1279 0.2588 0.089 Uiso 0.49(4) 1 calc R U P E 1
H262 H 0.7297 -0.0756 0.2573 0.089 Uiso 0.49(4) 1 calc R U P E 1
H263 H 0.7695 -0.1000 0.1943 0.089 Uiso 0.49(4) 1 calc R U P E 1
C179 C 0.8461(16) -0.0175(11) 0.2458(12) 0.069(4) Uani 0.49(4) 1 d D U P E 1
H264 H 0.8607 -0.0556 0.2757 0.104 Uiso 0.49(4) 1 calc R U P E 1
H265 H 0.8846 0.0175 0.2214 0.104 Uiso 0.49(4) 1 calc R U P E 1
H266 H 0.8005 -0.0031 0.2740 0.104 Uiso 0.49(4) 1 calc R U P E 1
C180 C 0.9056(9) -0.0596(12) 0.1503(11) 0.060(2) Uani 0.49(4) 1 d D U P E 1
O30 O 0.9544(10) -0.0784(12) 0.1684(12) 0.074(4) Uani 0.49(4) 1 d D U P E 1
O31 O 0.9029(11) -0.0613(13) 0.0940(10) 0.063(3) Uani 0.49(4) 1 d D U P E 1
C181 C 0.9686(13) -0.0861(13) 0.0529(13) 0.078(6) Uani 0.49(4) 1 d D U P E 1
H267 H 0.9643 -0.0865 0.0124 0.117 Uiso 0.49(4) 1 calc R U P E 1
H268 H 1.0114 -0.0581 0.0375 0.117 Uiso 0.49(4) 1 calc R U P E 1
H269 H 0.9742 -0.1303 0.0811 0.117 Uiso 0.49(4) 1 calc R U P E 1
C182 C 0.8494(10) 0.0720(7) 0.1171(13) 0.041(3) Uani 0.51(4) 1 d D U P E 2
O32 O 0.9123(10) 0.0714(11) 0.1130(11) 0.050(3) Uani 0.51(4) 1 d D U P E 2
N26 N 0.8054(11) 0.0180(8) 0.1538(11) 0.040(2) Uani 0.51(4) 1 d D U P E 2
H270 H 0.7644 0.0176 0.1497 0.048 Uiso 0.51(4) 1 calc R U P E 2
C183 C 0.8223(9) -0.0405(7) 0.2003(8) 0.0462(19) Uani 0.51(4) 1 d D U P E 2
C184 C 0.7693(13) -0.0953(10) 0.2219(12) 0.045(3) Uani 0.51(4) 1 d D U P E 2
H271 H 0.7799 -0.1350 0.2532 0.068 Uiso 0.51(4) 1 calc R U P E 2
H272 H 0.7192 -0.0842 0.2456 0.068 Uiso 0.51(4) 1 calc R U P E 2
H273 H 0.7743 -0.1021 0.1808 0.068 Uiso 0.51(4) 1 calc R U P E 2
C185 C 0.8167(13) -0.0294(8) 0.2637(9) 0.051(3) Uani 0.51(4) 1 d D U P E 2
H274 H 0.8281 -0.0690 0.2946 0.077 Uiso 0.51(4) 1 calc R U P E 2
H275 H 0.8514 0.0063 0.2487 0.077 Uiso 0.51(4) 1 calc R U P E 2
H276 H 0.7669 -0.0185 0.2884 0.077 Uiso 0.51(4) 1 calc R U P E 2
C186 C 0.8998(10) -0.0594(11) 0.1643(10) 0.058(2) Uani 0.51(4) 1 d D U P E 2
O33 O 0.9410(10) -0.0815(12) 0.1918(11) 0.076(4) Uani 0.51(4) 1 d D U P E 2
O34 O 0.9157(10) -0.0578(13) 0.1011(9) 0.062(3) Uani 0.51(4) 1 d D U P E 2
C187 C 0.9854(12) -0.0826(14) 0.0683(13) 0.083(6) Uani 0.51(4) 1 d D U P E 2
H277 H 0.9924 -0.0796 0.0225 0.125 Uiso 0.51(4) 1 calc R U P E 2
H278 H 1.0249 -0.0570 0.0633 0.125 Uiso 0.51(4) 1 calc R U P E 2
H279 H 0.9860 -0.1280 0.0970 0.125 Uiso 0.51(4) 1 calc R U P E 2
C188 C 0.2328(3) 0.1613(2) 0.1487(2) 0.0477(8) Uani 0.803(8) 1 d D U P F 1
O35 O 0.21836(18) 0.20897(17) 0.10772(17) 0.0533(7) Uani 0.803(8) 1 d D U P F 1
C189 C 0.2093(5) 0.0940(3) 0.1587(4) 0.0532(16) Uani 0.803(8) 1 d D U P F 1
H280 H 0.1752 0.0989 0.1373 0.064 Uiso 0.803(8) 1 calc R U P F 1
H281 H 0.1829 0.0684 0.2089 0.064 Uiso 0.803(8) 1 calc R U P F 1
C190 C 0.2743(3) 0.0568(3) 0.1268(3) 0.0532(13) Uani 0.803(8) 1 d D U P F 1
H282 H 0.2939 0.0338 0.1614 0.064 Uiso 0.803(8) 1 calc R U P F 1
H283 H 0.2557 0.0235 0.1182 0.064 Uiso 0.803(8) 1 calc R U P F 1
C191 C 0.3362(3) 0.0959(3) 0.0608(3) 0.0509(13) Uani 0.803(8) 1 d D U P F 1
H284 H 0.3553 0.1296 0.0686 0.061 Uiso 0.803(8) 1 calc R U P F 1
H285 H 0.3177 0.1183 0.0252 0.061 Uiso 0.803(8) 1 calc R U P F 1
C192 C 0.3993(4) 0.0547(3) 0.0333(4) 0.0545(14) Uani 0.803(8) 1 d D U P F 1
H286 H 0.4144 0.0293 0.0707 0.065 Uiso 0.803(8) 1 calc R U P F 1
H287 H 0.3807 0.0235 0.0222 0.065 Uiso 0.803(8) 1 calc R U P F 1
C193 C 0.4654(4) 0.0922(3) -0.0295(4) 0.0519(13) Uani 0.803(8) 1 d D U P F 1
H288 H 0.4528 0.1132 -0.0694 0.062 Uiso 0.803(8) 1 calc R U P F 1
H289 H 0.5044 0.0623 -0.0413 0.062 Uiso 0.803(8) 1 calc R U P F 1
C194 C 0.4927(3) 0.1432(2) -0.0157(3) 0.0508(9) Uani 0.803(8) 1 d D U P F 1
O36 O 0.4795(2) 0.20045(18) -0.0407(2) 0.0673(10) Uani 0.803(8) 1 d D U P F 1
C195 C 0.2328(3) 0.1613(2) 0.1487(2) 0.0477(8) Uani 0.197(8) 1 d D U P F 2
O37 O 0.21836(18) 0.20897(17) 0.10772(17) 0.0533(7) Uani 0.197(8) 1 d D U P F 2
C196 C 0.219(2) 0.0909(10) 0.1616(13) 0.054(2) Uani 0.197(8) 1 d D U P F 2
H290 H 0.2469 0.0632 0.1872 0.065 Uiso 0.197(8) 1 calc R U P F 2
H291 H 0.1666 0.0780 0.1911 0.065 Uiso 0.197(8) 1 calc R U P F 2
C197 C 0.2413(11) 0.0789(12) 0.0959(12) 0.054(2) Uani 0.197(8) 1 d D U P F 2
H292 H 0.2352 0.0315 0.1096 0.065 Uiso 0.197(8) 1 calc R U P F 2
H293 H 0.2047 0.0986 0.0777 0.065 Uiso 0.197(8) 1 calc R U P F 2
C198 C 0.3145(12) 0.1005(12) 0.0363(13) 0.058(3) Uani 0.197(8) 1 d D U P F 2
H294 H 0.3253 0.1463 0.0264 0.070 Uiso 0.197(8) 1 calc R U P F 2
H295 H 0.3118 0.0990 -0.0048 0.070 Uiso 0.197(8) 1 calc R U P F 2
C199 C 0.3792(12) 0.0612(14) 0.0455(17) 0.058(3) Uani 0.197(8) 1 d D U P F 2
H296 H 0.3782 0.0585 0.0897 0.069 Uiso 0.197(8) 1 calc R U P F 2
H297 H 0.3707 0.0165 0.0503 0.069 Uiso 0.197(8) 1 calc R U P F 2
C200 C 0.4540(13) 0.0859(12) -0.0101(17) 0.053(2) Uani 0.197(8) 1 d D U P F 2
H298 H 0.4515 0.0972 -0.0549 0.063 Uiso 0.197(8) 1 calc R U P F 2
H299 H 0.4859 0.0492 -0.0056 0.063 Uiso 0.197(8) 1 calc R U P F 2
C201 C 0.4927(3) 0.1432(2) -0.0157(3) 0.0508(9) Uani 0.197(8) 1 d D U P F 2
O38 O 0.4795(2) 0.20045(18) -0.0407(2) 0.0673(10) Uani 0.197(8) 1 d D U P F 2
Cl1 Cl 0.3576(2) 0.5517(3) 0.4223(2) 0.0967(12) Uani 0.502(2) 1 d D U P G 1
Cl2 Cl 0.3770(3) 0.5770(2) 0.2811(2) 0.1133(13) Uani 0.502(2) 1 d D U P G 1
C202 C 0.3164(7) 0.5698(9) 0.3650(6) 0.097(3) Uani 0.502(2) 1 d D U P G 1
H300 H 0.2781 0.5352 0.3836 0.117 Uiso 0.502(2) 1 calc R U P G 1
H301 H 0.2920 0.6110 0.3632 0.117 Uiso 0.502(2) 1 calc R U P G 1
Cl3 Cl 0.3458(17) 0.5645(19) 0.4017(14) 0.132(6) Uani 0.098(2) 1 d D U P H 2
Cl4 Cl 0.267(2) 0.5568(18) 0.3214(17) 0.160(8) Uani 0.098(2) 1 d D U P H 2
C203 C 0.326(5) 0.604(3) 0.329(3) 0.129(7) Uani 0.098(2) 1 d D U P H 2
H302 H 0.3728 0.6150 0.2861 0.154 Uiso 0.098(2) 1 calc R U P H 2
H303 H 0.3036 0.6449 0.3309 0.154 Uiso 0.098(2) 1 calc R U P H 2
Cl5 Cl 0.7543(6) 0.8903(6) 0.0559(7) 0.099(3) Uani 0.192(2) 1 d D U P I 3
Cl6 Cl 0.8941(7) 0.9502(5) -0.0606(6) 0.104(3) Uani 0.192(2) 1 d D U P I 3
C204 C 0.804(2) 0.9647(13) -0.007(4) 0.127(7) Uani 0.192(2) 1 d D U P I 3
H304 H 0.8069 0.9924 0.0166 0.152 Uiso 0.192(2) 1 calc R U P I 3
H305 H 0.7778 0.9879 -0.0360 0.152 Uiso 0.192(2) 1 calc R U P I 3
Cl7 Cl 0.9566(9) 0.9287(8) -0.1385(9) 0.088(4) Uani 0.108(2) 1 d D U P J 4
Cl8 Cl 0.8787(17) 0.9718(13) -0.0205(13) 0.132(6) Uani 0.108(2) 1 d D U P J 4
C205 C 0.951(4) 0.990(3) -0.105(3) 0.118(9) Uani 0.108(2) 1 d D U P J 4
H306 H 0.9436 1.0321 -0.1372 0.141 Uiso 0.108(2) 1 calc R U P J 4
H307 H 0.9983 0.9949 -0.1040 0.141 Uiso 0.108(2) 1 calc R U P J 4
Cl9 Cl 0.1227(6) 0.5943(6) 0.3819(6) 0.138(3) Uani 0.3 1 d D U P K 1
Cl10 Cl 0.2037(10) 0.7182(7) 0.3567(7) 0.184(4) Uani 0.3 1 d D U P K 1
C206 C 0.1247(16) 0.6689(15) 0.391(2) 0.152(6) Uani 0.3 1 d D U P K 1
H308 H 0.0914 0.6964 0.3720 0.183 Uiso 0.3 1 calc R U P K 1
H309 H 0.1014 0.6594 0.4413 0.183 Uiso 0.3 1 calc R U P K 1
N27 N 0.4190(7) 0.9206(5) 0.1888(6) 0.144(4) Uani 0.9 1 d D U P . .
C207 C 0.3662(8) 0.9061(4) 0.2281(6) 0.142(4) Uani 0.9 1 d D U P . .
C208 C 0.2929(9) 0.8857(8) 0.2826(8) 0.206(7) Uani 0.9 1 d D U P . .
H310 H 0.2619 0.8763 0.2641 0.310 Uiso 0.9 1 calc R U P . .
H311 H 0.2728 0.9205 0.3001 0.310 Uiso 0.9 1 calc R U P . .
H312 H 0.2945 0.8467 0.3204 0.310 Uiso 0.9 1 calc R U P . .
N28 N -0.1420(4) 0.7453(3) 0.5929(4) 0.0899(19) Uani 0.85 1 d D U P L 1
C209 C -0.0875(4) 0.7729(3) 0.5550(3) 0.0743(17) Uani 0.85 1 d D U P L 1
C210 C -0.0177(4) 0.8084(3) 0.5066(4) 0.0708(16) Uani 0.85 1 d D U P L 1
H313 H -0.0199 0.8353 0.4626 0.106 Uiso 0.85 1 calc R U P L 1
H314 H 0.0205 0.7778 0.4987 0.106 Uiso 0.85 1 calc R U P L 1
H315 H -0.0066 0.8362 0.5257 0.106 Uiso 0.85 1 calc R U P L 1
N29 N 0.120(2) 0.853(3) 0.322(2) 0.120(11) Uani 0.15 1 d D U P M 3
C211 C 0.0857(17) 0.8479(16) 0.3748(18) 0.098(9) Uani 0.15 1 d D U P M 3
C212 C 0.040(2) 0.841(3) 0.4445(19) 0.099(10) Uani 0.15 1 d D U P M 3
H316 H 0.0204 0.7960 0.4721 0.148 Uiso 0.15 1 calc R U P M 3
H317 H -0.0011 0.8694 0.4455 0.148 Uiso 0.15 1 calc R U P M 3
H318 H 0.0679 0.8535 0.4638 0.148 Uiso 0.15 1 calc R U P M 3
N30 N -0.0341(11) 0.9337(10) 0.3581(10) 0.158(6) Uani 0.5 1 d D U P N 1
C213 C -0.0021(8) 0.9566(7) 0.3034(10) 0.127(6) Uani 0.5 1 d D U P N 1
C214 C 0.0400(9) 0.9870(7) 0.2309(9) 0.106(4) Uani 0.5 1 d D U P N 1
H319 H 0.0919 0.9806 0.2200 0.158 Uiso 0.5 1 calc R U P N 1
H320 H 0.0324 1.0335 0.2162 0.158 Uiso 0.5 1 calc R U P N 1
H321 H 0.0248 0.9679 0.2066 0.158 Uiso 0.5 1 calc R U P N 1
N31 N 0.0920(15) 0.8925(14) 0.3142(13) 0.123(7) Uani 0.3 1 d D U P O 2
C215 C 0.0495(14) 0.9229(11) 0.3075(10) 0.108(5) Uani 0.3 1 d D U P O 2
C216 C -0.0070(19) 0.9635(17) 0.299(2) 0.127(9) Uani 0.3 1 d D U P O 2
H322 H -0.0125 0.9959 0.3190 0.191 Uiso 0.3 1 calc R U P O 2
H323 H -0.0531 0.9371 0.3215 0.191 Uiso 0.3 1 calc R U P O 2
H324 H 0.0054 0.9854 0.2490 0.191 Uiso 0.3 1 calc R U P O 2
N32 N 0.1900(19) 0.9717(14) 0.3797(18) 0.169(10) Uani 0.3 1 d D U P P 1
C217 C 0.1494(15) 0.9849(11) 0.4207(15) 0.152(9) Uani 0.3 1 d D U P P 1
C218 C 0.0958(18) 1.0028(18) 0.4747(17) 0.136(9) Uani 0.3 1 d D U P P 1
H325 H 0.1067 1.0478 0.4660 0.204 Uiso 0.3 1 calc R U P P 1
H326 H 0.0962 0.9742 0.5190 0.204 Uiso 0.3 1 calc R U P P 1
H327 H 0.0475 0.9988 0.4764 0.204 Uiso 0.3 1 calc R U P P 1
N33 N 0.1919(16) 0.9700(14) 0.3279(14) 0.164(10) Uani 0.3 1 d D U P Q 2
C219 C 0.1490(12) 0.9745(9) 0.3734(13) 0.142(8) Uani 0.3 1 d D U P Q 2
C220 C 0.0921(18) 0.9802(16) 0.4338(17) 0.154(10) Uani 0.3 1 d D U P Q 2
H328 H 0.0928 0.9446 0.4748 0.231 Uiso 0.3 1 calc R U P Q 2
H329 H 0.0450 0.9781 0.4325 0.231 Uiso 0.3 1 calc R U P Q 2
H330 H 0.0993 1.0218 0.4359 0.231 Uiso 0.3 1 calc R U P Q 2
N34 N 0.1199(11) 0.8330(12) 0.1672(12) 0.115(5) Uani 0.4 1 d D U P R 1
C221 C 0.1088(8) 0.7795(12) 0.1907(9) 0.117(6) Uani 0.4 1 d D U P R 1
C222 C 0.0945(15) 0.7106(12) 0.2208(14) 0.123(7) Uani 0.4 1 d D U P R 1
H331 H 0.0735 0.6974 0.1961 0.185 Uiso 0.4 1 calc R U P R 1
H332 H 0.0600 0.6976 0.2697 0.185 Uiso 0.4 1 calc R U P R 1
H333 H 0.1403 0.6894 0.2171 0.185 Uiso 0.4 1 calc R U P R 1
N35 N 0.1181(11) 0.8675(10) 0.1566(10) 0.117(6) Uani 0.4 1 d D U P S 2
C223 C 0.1655(12) 0.8701(8) 0.1645(8) 0.139(6) Uani 0.4 1 d D U P S 2
C224 C 0.2281(15) 0.8733(14) 0.1745(14) 0.142(7) Uani 0.4 1 d D U P S 2
H334 H 0.2550 0.8343 0.1728 0.213 Uiso 0.4 1 calc R U P S 2
H335 H 0.2136 0.8761 0.2197 0.213 Uiso 0.4 1 calc R U P S 2
H336 H 0.2595 0.9118 0.1379 0.213 Uiso 0.4 1 calc R U P S 2
N36 N 0.1214(18) 0.7443(17) 0.2059(17) 0.111(7) Uani 0.2 1 d D U P T 4
C225 C 0.1525(13) 0.7887(16) 0.1868(13) 0.124(7) Uani 0.2 1 d D U P T 4
C226 C 0.194(2) 0.8480(17) 0.161(2) 0.114(7) Uani 0.2 1 d D U P T 4
H337 H 0.2074 0.8704 0.1118 0.171 Uiso 0.2 1 calc R U P T 4
H338 H 0.2386 0.8384 0.1690 0.171 Uiso 0.2 1 calc R U P T 4
H339 H 0.1648 0.8757 0.1862 0.171 Uiso 0.2 1 calc R U P T 4
N37 N 0.0744(12) 0.6736(12) 0.2337(11) 0.097(5) Uani 0.3 1 d D U P U 5
C227 C 0.1204(12) 0.6495(10) 0.2159(9) 0.112(6) Uani 0.3 1 d D U P U 5
C228 C 0.1843(16) 0.6161(16) 0.1912(18) 0.129(8) Uani 0.3 1 d D U P U 5
H340 H 0.1848 0.6050 0.1539 0.193 Uiso 0.3 1 calc R U P U 5
H341 H 0.1841 0.5763 0.2291 0.193 Uiso 0.3 1 calc R U P U 5
H342 H 0.2280 0.6440 0.1734 0.193 Uiso 0.3 1 calc R U P U 5
N38 N 0.3270(14) 0.8673(12) 0.1501(10) 0.169(8) Uani 0.4 1 d D U P V 1
C229 C 0.3285(9) 0.8148(12) 0.1585(7) 0.164(8) Uani 0.4 1 d D U P V 1
C230 C 0.3303(17) 0.7471(13) 0.1693(12) 0.148(7) Uani 0.4 1 d D U P V 1
H343 H 0.3792 0.7382 0.1402 0.221 Uiso 0.4 1 calc R U P V 1
H344 H 0.2943 0.7357 0.1570 0.221 Uiso 0.4 1 calc R U P V 1
H345 H 0.3187 0.7213 0.2181 0.221 Uiso 0.4 1 calc R U P V 1
N39 N 0.3667(19) 0.7590(18) 0.2340(18) 0.195(12) Uani 0.3 1 d D U P W 3
C231 C 0.3207(15) 0.7363(12) 0.2828(15) 0.164(11) Uani 0.3 1 d D U P W 3
C232 C 0.2599(14) 0.7062(12) 0.3470(14) 0.087(5) Uani 0.3 1 d D U P W 3
H346 H 0.2188 0.6991 0.3384 0.131 Uiso 0.3 1 calc R U P W 3
H347 H 0.2457 0.7343 0.3737 0.131 Uiso 0.3 1 calc R U P W 3
H348 H 0.2731 0.6645 0.3731 0.131 Uiso 0.3 1 calc R U P W 3
N40 N 0.3896(15) 0.7628(13) 0.1772(12) 0.160(7) Uani 0.4 1 d D U P X 5
C233 C 0.3838(10) 0.7264(11) 0.1593(9) 0.156(7) Uani 0.4 1 d D U P X 5
C234 C 0.3763(16) 0.6787(14) 0.1356(16) 0.144(7) Uani 0.4 1 d D U P X 5
H349 H 0.3283 0.6806 0.1348 0.216 Uiso 0.4 1 calc R U P X 5
H350 H 0.3806 0.6356 0.1669 0.216 Uiso 0.4 1 calc R U P X 5
H351 H 0.4148 0.6870 0.0888 0.216 Uiso 0.4 1 calc R U P X 5
N41 N 0.283(2) 0.719(2) 0.167(2) 0.140(10) Uani 0.2 1 d D U P Y 2
C235 C 0.3282(19) 0.6943(16) 0.1417(15) 0.139(9) Uani 0.2 1 d D U P Y 2
C236 C 0.388(2) 0.661(2) 0.108(2) 0.104(8) Uani 0.2 1 d D U P Y 2
H352 H 0.3837 0.6156 0.1385 0.156 Uiso 0.2 1 calc R U P Y 2
H353 H 0.4344 0.6815 0.0979 0.156 Uiso 0.2 1 calc R U P Y 2
H354 H 0.3882 0.6641 0.0647 0.156 Uiso 0.2 1 calc R U P Y 2
N42 N 0.1322(11) 0.7574(10) 0.3654(9) 0.126(5) Uani 0.4 1 d D U P Z 2
C237 C 0.1334(7) 0.7108(11) 0.3685(6) 0.111(5) Uani 0.4 1 d D U P Z 2
C238 C 0.1343(11) 0.6443(11) 0.3734(9) 0.093(4) Uani 0.4 1 d D U P Z 2
H355 H 0.1079 0.6157 0.4219 0.140 Uiso 0.4 1 calc R U P Z 2
H356 H 0.1850 0.6322 0.3555 0.140 Uiso 0.4 1 calc R U P Z 2
H357 H 0.1108 0.6399 0.3460 0.140 Uiso 0.4 1 calc R U P Z 2
N43 N 0.1573(14) 0.5766(13) 0.3565(15) 0.160(8) Uani 0.4 1 d D U P A 3
C239 C 0.1563(9) 0.5851(9) 0.3087(15) 0.178(9) Uani 0.4 1 d D U P A 3
C240 C 0.1549(17) 0.5967(17) 0.2438(16) 0.165(8) Uani 0.4 1 d D U P A 3
H358 H 0.1448 0.6420 0.2237 0.248 Uiso 0.4 1 calc R U P A 3
H359 H 0.1167 0.5680 0.2513 0.248 Uiso 0.4 1 calc R U P A 3
H360 H 0.2025 0.5879 0.2122 0.248 Uiso 0.4 1 calc R U P A 3
N44 N 0.7807(5) 0.8522(5) 0.0796(4) 0.092(2) Uani 0.7 1 d D U P B 1
C241 C 0.8007(5) 0.9001(5) 0.0416(5) 0.099(3) Uani 0.7 1 d D U P B 1
C242 C 0.8268(9) 0.9628(6) -0.0082(9) 0.124(5) Uani 0.7 1 d D U P B 1
H361 H 0.8594 0.9601 -0.0531 0.186 Uiso 0.7 1 calc R U P B 1
H362 H 0.8537 0.9839 0.0059 0.186 Uiso 0.7 1 calc R U P B 1
H363 H 0.7854 0.9883 -0.0123 0.186 Uiso 0.7 1 calc R U P B 1


_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 C1 1.334(5) . ?
N1 C16 1.469(5) . ?
N1 H1 0.8800 . ?
C1 O1 1.218(5) . ?
C1 O3 1.358(6) . ?
C1 O2 1.358(6) . ?
O2 C2 1.443(9) . ?
C2 C3 1.440(13) . ?
C2 H2 0.9900 . ?
C2 H3 0.9900 . ?
C3 C8 1.393(14) . ?
C3 C4 1.394(13) . ?
C4 C5 1.391(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.35(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.428(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(16) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
O3 C9 1.422(14) . ?
C9 C10 1.433(16) . ?
C9 H9 0.9900 . ?
C9 H10 0.9900 . ?
C10 C15 1.364(18) . ?
C10 C11 1.404(16) . ?
C11 C12 1.387(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.35(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.42(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.531(5) . ?
C16 C17 1.535(6) . ?
C16 C22 1.546(6) . ?
C17 C18 1.520(6) . ?
C17 H16 0.9900 . ?
C17 H17 0.9900 . ?
C18 C19 1.531(6) . ?
C18 H18 0.9900 . ?
C18 H19 0.9900 . ?
C19 C20 1.524(7) . ?
C19 H20 0.9900 . ?
C19 H21 0.9900 . ?
C20 C21 1.532(6) . ?
C20 H22 0.9900 . ?
C20 H23 0.9900 . ?
C21 H24 0.9900 . ?
C21 H25 0.9900 . ?
C22 O4 1.242(5) . ?
C22 N2 1.337(5) . ?
N2 C23 1.461(6) . ?
N2 H26 0.8800 . ?
C23 C24 1.545(6) . ?
C23 C28 1.549(6) . ?
C23 C29 1.551(5) . ?
C24 C25 1.506(7) . ?
C24 H27 0.9900 . ?
C24 H28 0.9900 . ?
C25 C26 1.539(7) . ?
C25 H29 0.9900 . ?
C25 H30 0.9900 . ?
C26 C27 1.505(7) . ?
C26 H31 0.9900 . ?
C26 H32 0.9900 . ?
C27 C28 1.518(7) . ?
C27 H33 0.9900 . ?
C27 H34 0.9900 . ?
C28 H35 0.9900 . ?
C28 H36 0.9900 . ?
C29 O5 1.233(5) . ?
C29 N3 1.343(5) . ?
N3 C30 1.465(5) . ?
N3 H37 0.8800 . ?
C30 C31 1.533(6) . ?
C30 C34 1.544(5) . ?
C30 C35 1.547(6) . ?
C31 C32 1.533(6) . ?
C31 H38 0.9900 . ?
C31 H39 0.9900 . ?
C32 N4 1.469(5) . ?
C32 H40 0.9900 . ?
C32 H41 0.9900 . ?
N4 C75 1.367(5) . ?
N4 C33 1.460(6) . ?
C33 C34 1.530(5) . ?
C33 H42 0.9900 . ?
C33 H43 0.9900 . ?
C34 H44 0.9900 . ?
C34 H45 0.9900 . ?
C35 O6 1.236(5) . ?
C35 N5 1.349(5) . ?
N5 C36 1.469(5) . ?
N5 H46 0.8800 . ?
C36 C41 1.534(5) . ?
C36 C42 1.539(5) . ?
C36 C37 1.544(6) . ?
C37 C38 1.519(6) . ?
C37 H47 0.9900 . ?
C37 H48 0.9900 . ?
C38 C39 1.529(6) . ?
C38 H49 0.9900 . ?
C38 H50 0.9900 . ?
C39 C40 1.527(6) . ?
C39 H51 0.9900 . ?
C39 H52 0.9900 . ?
C40 C41 1.524(6) . ?
C40 H53 0.9900 . ?
C40 H54 0.9900 . ?
C41 H55 0.9900 . ?
C41 H56 0.9900 . ?
C42 O7 1.225(5) . ?
C42 N6 1.353(5) . ?
N6 C43 1.466(5) . ?
N6 H57 0.8800 . ?
C43 C49 1.535(6) . ?
C43 C44 1.538(5) . ?
C43 C48 1.549(6) . ?
C44 C45 1.530(6) . ?
C44 H58 0.9900 . ?
C44 H59 0.9900 . ?
C45 C46 1.526(6) . ?
C45 H60 0.9900 . ?
C45 H61 0.9900 . ?
C46 C47 1.521(6) . ?
C46 H62 0.9900 . ?
C46 H63 0.9900 . ?
C47 C48 1.533(6) . ?
C47 H64 0.9900 . ?
C47 H65 0.9900 . ?
C48 H66 0.9900 . ?
C48 H67 0.9900 . ?
C49 O8 1.240(5) . ?
C49 N7 1.345(5) . ?
N7 C50 1.460(5) . ?
N7 H68 0.8800 . ?
C50 C55 1.534(5) . ?
C50 C51 1.537(6) . ?
C50 C56 1.546(6) . ?
C51 C52 1.516(6) . ?
C51 H69 0.9900 . ?
C51 H70 0.9900 . ?
C52 C53 1.533(6) . ?
C52 H71 0.9900 . ?
C52 H72 0.9900 . ?
C53 C54 1.534(7) . ?
C53 H73 0.9900 . ?
C53 H74 0.9900 . ?
C54 C55 1.511(7) . ?
C54 H75 0.9900 . ?
C54 H76 0.9900 . ?
C55 H77 0.9900 . ?
C55 H78 0.9900 . ?
C56 O9 1.235(5) . ?
C56 N8 1.345(5) . ?
N8 C57 1.471(5) . ?
N8 H79 0.8800 . ?
C57 C58 1.537(6) . ?
C57 C62 1.538(6) . ?
C57 C61 1.542(6) . ?
C58 C59 1.512(6) . ?
C58 H80 0.9900 . ?
C58 H81 0.9900 . ?
C59 N9 1.471(5) . ?
C59 H82 0.9900 . ?
C59 H83 0.9900 . ?
N9 C87 1.337(17) . ?
N9 C81 1.342(6) . ?
N9 C60 1.458(5) . ?
C60 C61 1.522(6) . ?
C60 H84 0.9900 . ?
C60 H85 0.9900 . ?
C61 H86 0.9900 . ?
C61 H87 0.9900 . ?
C62 O10 1.229(5) . ?
C62 N10 1.343(6) . ?
N10 C63 1.467(6) . ?
N10 H88 0.8800 . ?
C63 C64 1.529(7) . ?
C63 C68 1.538(7) . ?
C63 C69 1.542(7) . ?
C64 C65 1.516(9) . ?
C64 H89 0.9900 . ?
C64 H90 0.9900 . ?
C65 C66 1.530(9) . ?
C65 H91 0.9900 . ?
C65 H92 0.9900 . ?
C66 C67 1.532(8) . ?
C66 H93 0.9900 . ?
C66 H94 0.9900 . ?
C67 C68 1.526(8) . ?
C67 H95 0.9900 . ?
C67 H96 0.9900 . ?
C68 H97 0.9900 . ?
C68 H98 0.9900 . ?
C69 O11 1.237(6) . ?
C69 N11 1.329(7) . ?
N11 C70 1.472(7) . ?
N11 H99 0.8800 . ?
C70 C73 1.515(8) . ?
C70 C72 1.522(8) . ?
C70 C71 1.541(9) . ?
C71 H100 0.9800 . ?
C71 H101 0.9800 . ?
C71 H102 0.9800 . ?
C72 H103 0.9800 . ?
C72 H104 0.9800 . ?
C72 H105 0.9800 . ?
C73 O12 1.219(7) . ?
C73 O13 1.306(7) . ?
O13 C74 1.445(7) . ?
C74 H106 0.9800 . ?
C74 H107 0.9800 . ?
C74 H108 0.9800 . ?
C75 O14 1.244(5) . ?
C75 C82 1.491(19) . ?
C75 C76 1.496(7) . ?
C76 C77 1.525(10) . ?
C76 H109 0.9900 . ?
C76 H110 0.9900 . ?
C77 C78 1.532(7) . ?
C77 H111 0.9900 . ?
C77 H112 0.9900 . ?
C78 C79 1.512(8) . ?
C78 H113 0.9900 . ?
C78 H114 0.9900 . ?
C79 C80 1.525(7) . ?
C79 H115 0.9900 . ?
C79 H116 0.9900 . ?
C80 C81 1.521(7) . ?
C80 H117 0.9900 . ?
C80 H118 0.9900 . ?
C81 O15 1.239(7) . ?
C82 C83 1.52(2) . ?
C82 H119 0.9900 . ?
C82 H120 0.9900 . ?
C83 C84 1.514(19) . ?
C83 H121 0.9900 . ?
C83 H122 0.9900 . ?
C84 C85 1.507(19) . ?
C84 H123 0.9900 . ?
C84 H124 0.9900 . ?
C85 C86 1.515(19) . ?
C85 H125 0.9900 . ?
C85 H126 0.9900 . ?
C86 C87 1.515(18) . ?
C86 H127 0.9900 . ?
C86 H128 0.9900 . ?
C87 O16 1.241(18) . ?
N12 C88 1.339(9) . ?
N12 C96 1.475(9) . ?
N12 H129 0.8800 . ?
C88 O17 1.225(9) . ?
C88 O18 1.361(9) . ?
O18 C89 1.436(10) . ?
C89 C90 1.484(14) . ?
C89 H130 0.9900 . ?
C89 H131 0.9900 . ?
C90 C91 1.365(15) . ?
C90 C95 1.396(13) . ?
C91 C92 1.405(17) . ?
C91 H132 0.9500 . ?
C92 C93 1.315(19) . ?
C92 H133 0.9500 . ?
C93 C94 1.43(2) . ?
C93 H134 0.9500 . ?
C94 C95 1.438(16) . ?
C94 H135 0.9500 . ?
C95 H136 0.9500 . ?
C96 C97 1.542(10) . ?
C96 C101 1.545(9) . ?
C96 C102 1.547(9) . ?
C97 C98 1.534(11) . ?
C97 H137 0.9900 . ?
C97 H138 0.9900 . ?
C98 C99 1.541(10) . ?
C98 H139 0.9900 . ?
C98 H140 0.9900 . ?
C99 C100 1.524(12) . ?
C99 H141 0.9900 . ?
C99 H142 0.9900 . ?
C100 C101 1.515(11) . ?
C100 H143 0.9900 . ?
C100 H144 0.9900 . ?
C101 H145 0.9900 . ?
C101 H146 0.9900 . ?
C102 O19 1.227(9) . ?
C102 N13 1.343(10) . ?
N13 C103 1.453(10) . ?
N13 H147 0.8800 . ?
C103 C104 1.527(11) . ?
C103 C130 1.536(13) . ?
C103 C108 1.550(12) . ?
C104 C105 1.517(13) . ?
C104 H148 0.9900 . ?
C104 H149 0.9900 . ?
C105 C106 1.518(18) . ?
C105 H150 0.9900 . ?
C105 H151 0.9900 . ?
C106 C107 1.504(17) . ?
C106 H152 0.9900 . ?
C106 H153 0.9900 . ?
C107 C108 1.500(12) . ?
C107 H154 0.9900 . ?
C107 H155 0.9900 . ?
C108 H156 0.9900 . ?
C108 H157 0.9900 . ?
N14 C109 1.340(14) . ?
N14 C117 1.482(13) . ?
N14 H158 0.8800 . ?
C109 O20 1.221(14) . ?
C109 O21 1.357(14) . ?
O21 C110 1.449(14) . ?
C110 C111 1.484(16) . ?
C110 H159 0.9900 . ?
C110 H160 0.9900 . ?
C111 C116 1.386(17) . ?
C111 C112 1.389(19) . ?
C112 C113 1.41(2) . ?
C112 H161 0.9500 . ?
C113 C114 1.32(2) . ?
C113 H162 0.9500 . ?
C114 C115 1.41(2) . ?
C114 H163 0.9500 . ?
C115 C116 1.453(19) . ?
C115 H164 0.9500 . ?
C116 H165 0.9500 . ?
C117 C123 1.532(13) . ?
C117 C118 1.546(14) . ?
C117 C122 1.550(13) . ?
C118 C119 1.533(14) . ?
C118 H166 0.9900 . ?
C118 H167 0.9900 . ?
C119 C120 1.541(13) . ?
C119 H168 0.9900 . ?
C119 H169 0.9900 . ?
C120 C121 1.511(16) . ?
C120 H170 0.9900 . ?
C120 H171 0.9900 . ?
C121 C122 1.522(14) . ?
C121 H172 0.9900 . ?
C121 H173 0.9900 . ?
C122 H174 0.9900 . ?
C122 H175 0.9900 . ?
C123 O22 1.232(12) . ?
C123 N15 1.338(13) . ?
N15 C124 1.456(14) . ?
N15 H176 0.8800 . ?
C124 C129 1.528(15) . ?
C124 C125 1.532(14) . ?
C124 C130 1.62(2) . ?
C125 C126 1.507(17) . ?
C125 H177 0.9900 . ?
C125 H178 0.9900 . ?
C126 C127 1.51(2) . ?
C126 H179 0.9900 . ?
C126 H180 0.9900 . ?
C127 C128 1.51(2) . ?
C127 H181 0.9900 . ?
C127 H182 0.9900 . ?
C128 C129 1.486(16) . ?
C128 H183 0.9900 . ?
C128 H184 0.9900 . ?
C129 H185 0.9900 . ?
C129 H186 0.9900 . ?
C130 O23 1.228(6) . ?
C130 N16 1.345(6) . ?
N16 C131 1.463(5) . ?
N16 H187 0.8800 . ?
C131 C135 1.533(6) . ?
C131 C132 1.535(7) . ?
C131 C136 1.536(6) . ?
C132 C133 1.523(6) . ?
C132 H188 0.9900 . ?
C132 H189 0.9900 . ?
C133 N17 1.455(5) . ?
C133 H190 0.9900 . ?
C133 H191 0.9900 . ?
N17 C195 1.356(6) . ?
N17 C188 1.356(6) . ?
N17 C134 1.464(6) . ?
C134 C135 1.522(6) . ?
C134 H192 0.9900 . ?
C134 H193 0.9900 . ?
C135 H194 0.9900 . ?
C135 H195 0.9900 . ?
C136 O24 1.225(5) . ?
C136 N18 1.362(5) . ?
N18 C137 1.454(6) . ?
N18 H196 0.8800 . ?
C137 C142 1.539(6) . ?
C137 C143 1.548(6) . ?
C137 C138 1.550(5) . ?
C138 C139 1.529(6) . ?
C138 H197 0.9900 . ?
C138 H198 0.9900 . ?
C139 C140 1.527(7) . ?
C139 H199 0.9900 . ?
C139 H200 0.9900 . ?
C140 C141 1.522(6) . ?
C140 H201 0.9900 . ?
C140 H202 0.9900 . ?
C141 C142 1.526(6) . ?
C141 H203 0.9900 . ?
C141 H204 0.9900 . ?
C142 H205 0.9900 . ?
C142 H206 0.9900 . ?
C143 O25 1.232(5) . ?
C143 N19 1.337(5) . ?
N19 C144 1.463(6) . ?
N19 H207 0.8800 . ?
C144 C145 1.529(6) . ?
C144 C150 1.544(6) . ?
C144 C149 1.548(7) . ?
C145 C146 1.508(8) . ?
C145 H208 0.9900 . ?
C145 H209 0.9900 . ?
C146 C147 1.497(10) . ?
C146 H210 0.9900 . ?
C146 H211 0.9900 . ?
C147 C148 1.534(9) . ?
C147 H212 0.9900 . ?
C147 H213 0.9900 . ?
C148 C149 1.508(7) . ?
C148 H214 0.9900 . ?
C148 H215 0.9900 . ?
C149 H216 0.9900 . ?
C149 H217 0.9900 . ?
C150 O26 1.234(5) . ?
C150 N21 1.333(6) . ?
C150 N20 1.333(6) . ?
N20 C151 1.477(9) . ?
N20 H218 0.8800 . ?
C151 C163 1.499(11) . ?
C151 C152 1.533(9) . ?
C151 C156 1.543(9) . ?
C152 C153 1.518(10) . ?
C152 H219 0.9900 . ?
C152 H220 0.9900 . ?
C153 C154 1.555(12) . ?
C153 H221 0.9900 . ?
C153 H222 0.9900 . ?
C154 C155 1.491(12) . ?
C154 H223 0.9900 . ?
C154 H224 0.9900 . ?
C155 C156 1.510(10) . ?
C155 H225 0.9900 . ?
C155 H226 0.9900 . ?
C156 H227 0.9900 . ?
C156 H228 0.9900 . ?
N21 C157 1.482(14) . ?
N21 H229 0.8800 . ?
C157 C158 1.523(15) . ?
C157 C162 1.544(14) . ?
C157 C163 1.61(2) . ?
C158 C159 1.515(14) . ?
C158 H230 0.9900 . ?
C158 H231 0.9900 . ?
C159 C160 1.542(17) . ?
C159 H232 0.9900 . ?
C159 H233 0.9900 . ?
C160 C161 1.478(18) . ?
C160 H234 0.9900 . ?
C160 H235 0.9900 . ?
C161 C162 1.508(15) . ?
C161 H236 0.9900 . ?
C161 H237 0.9900 . ?
C162 H238 0.9900 . ?
C162 H239 0.9900 . ?
C163 O27 1.229(5) . ?
C163 N22 1.355(5) . ?
N22 C164 1.460(5) . ?
N22 H240 0.8800 . ?
C164 C165 1.531(6) . ?
C164 C169 1.538(6) . ?
C164 C168 1.541(5) . ?
C165 C166 1.529(6) . ?
C165 H241 0.9900 . ?
C165 H242 0.9900 . ?
C166 N23 1.466(5) . ?
C166 H243 0.9900 . ?
C166 H244 0.9900 . ?
N23 C201 1.338(6) . ?
N23 C194 1.338(6) . ?
N23 C167 1.465(6) . ?
C167 C168 1.518(6) . ?
C167 H245 0.9900 . ?
C167 H246 0.9900 . ?
C168 H247 0.9900 . ?
C168 H248 0.9900 . ?
C169 O28 1.223(5) . ?
C169 N24 1.344(5) . ?
N24 C170 1.463(5) . ?
N24 H249 0.8800 . ?
C170 C176 1.539(12) . ?
C170 C175 1.539(6) . ?
C170 C171 1.540(5) . ?
C170 C182 1.551(11) . ?
C171 C172 1.528(6) . ?
C171 H250 0.9900 . ?
C171 H251 0.9900 . ?
C172 C173 1.525(6) . ?
C172 H252 0.9900 . ?
C172 H253 0.9900 . ?
C173 C174 1.516(6) . ?
C173 H254 0.9900 . ?
C173 H255 0.9900 . ?
C174 C175 1.521(7) . ?
C174 H256 0.9900 . ?
C174 H257 0.9900 . ?
C175 H258 0.9900 . ?
C175 H259 0.9900 . ?
C176 O29 1.227(12) . ?
C176 N25 1.330(12) . ?
N25 C177 1.458(11) . ?
N25 H260 0.8800 . ?
C177 C178 1.516(13) . ?
C177 C179 1.523(13) . ?
C177 C180 1.533(12) . ?
C178 H261 0.9800 . ?
C178 H262 0.9800 . ?
C178 H263 0.9800 . ?
C179 H264 0.9800 . ?
C179 H265 0.9800 . ?
C179 H266 0.9800 . ?
C180 O30 1.214(12) . ?
C180 O31 1.340(13) . ?
O31 C181 1.459(12) . ?
C181 H267 0.9800 . ?
C181 H268 0.9800 . ?
C181 H269 0.9800 . ?
C182 O32 1.243(12) . ?
C182 N26 1.335(11) . ?
N26 C183 1.458(10) . ?
N26 H270 0.8800 . ?
C183 C184 1.509(12) . ?
C183 C186 1.529(12) . ?
C183 C185 1.532(11) . ?
C184 H271 0.9800 . ?
C184 H272 0.9800 . ?
C184 H273 0.9800 . ?
C185 H274 0.9800 . ?
C185 H275 0.9800 . ?
C185 H276 0.9800 . ?
C186 O33 1.216(11) . ?
C186 O34 1.339(11) . ?
O34 C187 1.451(13) . ?
C187 H277 0.9800 . ?
C187 H278 0.9800 . ?
C187 H279 0.9800 . ?
C188 O35 1.232(6) . ?
C188 C189 1.533(7) . ?
C189 C190 1.536(10) . ?
C189 H280 0.9900 . ?
C189 H281 0.9900 . ?
C190 C191 1.495(9) . ?
C190 H282 0.9900 . ?
C190 H283 0.9900 . ?
C191 C192 1.540(8) . ?
C191 H284 0.9900 . ?
C191 H285 0.9900 . ?
C192 C193 1.499(10) . ?
C192 H286 0.9900 . ?
C192 H287 0.9900 . ?
C193 C194 1.514(7) . ?
C193 H288 0.9900 . ?
C193 H289 0.9900 . ?
C194 O36 1.239(6) . ?
C195 O37 1.232(6) . ?
C195 C196 1.521(16) . ?
C196 C197 1.51(2) . ?
C196 H290 0.9900 . ?
C196 H291 0.9900 . ?
C197 C198 1.489(19) . ?
C197 H292 0.9900 . ?
C197 H293 0.9900 . ?
C198 C199 1.54(2) . ?
C198 H294 0.9900 . ?
C198 H295 0.9900 . ?
C199 C200 1.490(19) . ?
C199 H296 0.9900 . ?
C199 H297 0.9900 . ?
C200 C201 1.515(16) . ?
C200 H298 0.9900 . ?
C200 H299 0.9900 . ?
C201 O38 1.239(6) . ?
Cl1 C202 1.760(12) . ?
Cl2 C202 1.742(13) . ?
C202 H300 0.9900 . ?
C202 H301 0.9900 . ?
Cl3 C203 1.78(2) . ?
Cl4 C203 1.78(2) . ?
C203 H302 0.9900 . ?
C203 H303 0.9900 . ?
Cl5 C204 1.77(2) . ?
Cl6 C204 1.79(2) . ?
C204 H304 0.9900 . ?
C204 H305 0.9900 . ?
Cl7 C205 1.79(2) . ?
Cl8 C205 1.79(2) . ?
C205 H306 0.9900 . ?
C205 H307 0.9900 . ?
Cl9 C206 1.767(19) . ?
Cl10 C206 1.749(19) . ?
C206 H308 0.9900 . ?
C206 H309 0.9900 . ?
N27 C207 1.043(12) . ?
C207 C208 1.450(13) . ?
C208 H310 0.9800 . ?
C208 H311 0.9800 . ?
C208 H312 0.9800 . ?
N28 C209 1.129(9) . ?
C209 C210 1.447(10) . ?
C210 H313 0.9800 . ?
C210 H314 0.9800 . ?
C210 H315 0.9800 . ?
N29 C211 1.074(15) . ?
C211 C212 1.425(16) . ?
C212 H316 0.9800 . ?
C212 H317 0.9800 . ?
C212 H318 0.9800 . ?
N30 C213 1.071(15) . ?
C213 C214 1.419(15) . ?
C214 H319 0.9800 . ?
C214 H320 0.9800 . ?
C214 H321 0.9800 . ?
N31 C215 1.066(15) . ?
C215 C216 1.419(16) . ?
C216 H322 0.9800 . ?
C216 H323 0.9800 . ?
C216 H324 0.9800 . ?
N32 C217 1.071(15) . ?
C217 C218 1.416(16) . ?
C218 H325 0.9800 . ?
C218 H326 0.9800 . ?
C218 H327 0.9800 . ?
N33 C219 1.069(15) . ?
C219 C220 1.415(16) . ?
C220 H328 0.9800 . ?
C220 H329 0.9800 . ?
C220 H330 0.9800 . ?
N34 C221 1.113(14) . ?
C221 C222 1.431(15) . ?
C222 H331 0.9800 . ?
C222 H332 0.9800 . ?
C222 H333 0.9800 . ?
N35 C223 1.069(15) . ?
C223 C224 1.405(15) . ?
C224 H334 0.9800 . ?
C224 H335 0.9800 . ?
C224 H336 0.9800 . ?
N36 C225 1.071(15) . ?
C225 C226 1.432(16) . ?
C226 H337 0.9800 . ?
C226 H338 0.9800 . ?
C226 H339 0.9800 . ?
N37 C227 1.029(15) . ?
C227 C228 1.428(16) . ?
C228 H340 0.9800 . ?
C228 H341 0.9800 . ?
C228 H342 0.9800 . ?
N38 C229 1.113(15) . ?
C229 C230 1.435(15) . ?
C230 H343 0.9800 . ?
C230 H344 0.9800 . ?
C230 H345 0.9800 . ?
N39 C231 1.075(15) . ?
C231 C232 1.419(16) . ?
C232 H346 0.9800 . ?
C232 H347 0.9800 . ?
C232 H348 0.9800 . ?
N40 C233 1.081(15) . ?
C233 C234 1.422(16) . ?
C234 H349 0.9800 . ?
C234 H350 0.9800 . ?
C234 H351 0.9800 . ?
N41 C235 1.085(15) . ?
C235 C236 1.435(16) . ?
C236 H352 0.9800 . ?
C236 H353 0.9800 . ?
C236 H354 0.9800 . ?
N42 C237 1.016(14) . ?
C237 C238 1.447(15) . ?
C238 H355 0.9800 . ?
C238 H356 0.9800 . ?
C238 H357 0.9800 . ?
N43 C239 1.055(15) . ?
C239 C240 1.432(16) . ?
C240 H358 0.9800 . ?
C240 H359 0.9800 . ?
C240 H360 0.9800 . ?
N44 C241 1.073(11) . ?
C241 C242 1.406(13) . ?
C242 H361 0.9800 . ?
C242 H362 0.9800 . ?
C242 H363 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
C1 N1 C16 121.6(4) . . ?
C1 N1 H1 119.2 . . ?
C16 N1 H1 119.2 . . ?
O1 C1 N1 125.6(4) . . ?
O1 C1 O3 123.8(4) . . ?
N1 C1 O3 110.6(4) . . ?
O1 C1 O2 123.8(4) . . ?
N1 C1 O2 110.6(4) . . ?
C1 O2 C2 113.7(10) . . ?
C3 C2 O2 109.5(9) . . ?
C3 C2 H2 109.8 . . ?
O2 C2 H2 109.8 . . ?
C3 C2 H3 109.8 . . ?
O2 C2 H3 109.8 . . ?
H2 C2 H3 108.2 . . ?
C8 C3 C4 115.9(10) . . ?
C8 C3 C2 120.3(11) . . ?
C4 C3 C2 123.7(11) . . ?
C5 C4 C3 122.8(12) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C6 C5 C4 120.6(14) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 118.0(13) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C8 C7 C6 120.7(12) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 121.8(12) . . ?
C7 C8 H8 119.1 . . ?
C3 C8 H8 119.1 . . ?
C1 O3 C9 119.3(17) . . ?
O3 C9 C10 115.8(13) . . ?
O3 C9 H9 108.3 . . ?
C10 C9 H9 108.3 . . ?
O3 C9 H10 108.3 . . ?
C10 C9 H10 108.3 . . ?
H9 C9 H10 107.4 . . ?
C15 C10 C11 115.3(13) . . ?
C15 C10 C9 128.4(15) . . ?
C11 C10 C9 116.3(15) . . ?
C12 C11 C10 122.3(15) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C13 C12 C11 119.9(14) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.2(16) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 117.1(16) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C10 C15 C14 125.1(16) . . ?
C10 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
N1 C16 C21 108.0(3) . . ?
N1 C16 C17 110.1(4) . . ?
C21 C16 C17 109.4(3) . . ?
N1 C16 C22 107.7(3) . . ?
C21 C16 C22 109.4(3) . . ?
C17 C16 C22 112.1(3) . . ?
C18 C17 C16 114.8(4) . . ?
C18 C17 H16 108.6 . . ?
C16 C17 H16 108.6 . . ?
C18 C17 H17 108.6 . . ?
C16 C17 H17 108.6 . . ?
H16 C17 H17 107.6 . . ?
C17 C18 C19 111.8(4) . . ?
C17 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C17 C18 H19 109.3 . . ?
C19 C18 H19 109.3 . . ?
H18 C18 H19 107.9 . . ?
C20 C19 C18 111.1(4) . . ?
C20 C19 H20 109.4 . . ?
C18 C19 H20 109.4 . . ?
C20 C19 H21 109.4 . . ?
C18 C19 H21 109.4 . . ?
H20 C19 H21 108.0 . . ?
C19 C20 C21 111.1(4) . . ?
C19 C20 H22 109.4 . . ?
C21 C20 H22 109.4 . . ?
C19 C20 H23 109.4 . . ?
C21 C20 H23 109.4 . . ?
H22 C20 H23 108.0 . . ?
C16 C21 C20 111.2(3) . . ?
C16 C21 H24 109.4 . . ?
C20 C21 H24 109.4 . . ?
C16 C21 H25 109.4 . . ?
C20 C21 H25 109.4 . . ?
H24 C21 H25 108.0 . . ?
O4 C22 N2 121.6(4) . . ?
O4 C22 C16 121.7(4) . . ?
N2 C22 C16 116.7(3) . . ?
C22 N2 C23 123.6(3) . . ?
C22 N2 H26 118.2 . . ?
C23 N2 H26 118.2 . . ?
N2 C23 C24 107.8(3) . . ?
N2 C23 C28 110.8(3) . . ?
C24 C23 C28 108.7(4) . . ?
N2 C23 C29 108.4(3) . . ?
C24 C23 C29 109.5(3) . . ?
C28 C23 C29 111.6(3) . . ?
C25 C24 C23 111.8(4) . . ?
C25 C24 H27 109.3 . . ?
C23 C24 H27 109.3 . . ?
C25 C24 H28 109.3 . . ?
C23 C24 H28 109.3 . . ?
H27 C24 H28 107.9 . . ?
C24 C25 C26 110.9(4) . . ?
C24 C25 H29 109.5 . . ?
C26 C25 H29 109.5 . . ?
C24 C25 H30 109.5 . . ?
C26 C25 H30 109.5 . . ?
H29 C25 H30 108.0 . . ?
C27 C26 C25 111.0(4) . . ?
C27 C26 H31 109.4 . . ?
C25 C26 H31 109.4 . . ?
C27 C26 H32 109.4 . . ?
C25 C26 H32 109.4 . . ?
H31 C26 H32 108.0 . . ?
C26 C27 C28 112.5(4) . . ?
C26 C27 H33 109.1 . . ?
C28 C27 H33 109.1 . . ?
C26 C27 H34 109.1 . . ?
C28 C27 H34 109.1 . . ?
H33 C27 H34 107.8 . . ?
C27 C28 C23 114.3(3) . . ?
C27 C28 H35 108.7 . . ?
C23 C28 H35 108.7 . . ?
C27 C28 H36 108.7 . . ?
C23 C28 H36 108.7 . . ?
H35 C28 H36 107.6 . . ?
O5 C29 N3 121.8(3) . . ?
O5 C29 C23 122.6(3) . . ?
N3 C29 C23 115.4(3) . . ?
C29 N3 C30 122.7(3) . . ?
C29 N3 H37 118.6 . . ?
C30 N3 H37 118.6 . . ?
N3 C30 C31 110.3(3) . . ?
N3 C30 C34 108.1(3) . . ?
C31 C30 C34 107.8(3) . . ?
N3 C30 C35 109.8(3) . . ?
C31 C30 C35 111.7(3) . . ?
C34 C30 C35 109.1(3) . . ?
C30 C31 C32 114.3(3) . . ?
C30 C31 H38 108.7 . . ?
C32 C31 H38 108.7 . . ?
C30 C31 H39 108.7 . . ?
C32 C31 H39 108.7 . . ?
H38 C31 H39 107.6 . . ?
N4 C32 C31 111.6(3) . . ?
N4 C32 H40 109.3 . . ?
C31 C32 H40 109.3 . . ?
N4 C32 H41 109.3 . . ?
C31 C32 H41 109.3 . . ?
H40 C32 H41 108.0 . . ?
C75 N4 C33 118.8(3) . . ?
C75 N4 C32 125.7(3) . . ?
C33 N4 C32 113.5(3) . . ?
N4 C33 C34 110.5(4) . . ?
N4 C33 H42 109.6 . . ?
C34 C33 H42 109.6 . . ?
N4 C33 H43 109.6 . . ?
C34 C33 H43 109.6 . . ?
H42 C33 H43 108.1 . . ?
C33 C34 C30 111.2(3) . . ?
C33 C34 H44 109.4 . . ?
C30 C34 H44 109.4 . . ?
C33 C34 H45 109.4 . . ?
C30 C34 H45 109.4 . . ?
H44 C34 H45 108.0 . . ?
O6 C35 N5 122.5(4) . . ?
O6 C35 C30 122.4(3) . . ?
N5 C35 C30 115.0(3) . . ?
C35 N5 C36 121.6(3) . . ?
C35 N5 H46 119.2 . . ?
C36 N5 H46 119.2 . . ?
N5 C36 C41 111.1(3) . . ?
N5 C36 C42 109.6(3) . . ?
C41 C36 C42 110.1(3) . . ?
N5 C36 C37 108.6(3) . . ?
C41 C36 C37 109.5(3) . . ?
C42 C36 C37 108.0(3) . . ?
C38 C37 C36 113.8(3) . . ?
C38 C37 H47 108.8 . . ?
C36 C37 H47 108.8 . . ?
C38 C37 H48 108.8 . . ?
C36 C37 H48 108.8 . . ?
H47 C37 H48 107.7 . . ?
C37 C38 C39 111.2(4) . . ?
C37 C38 H49 109.4 . . ?
C39 C38 H49 109.4 . . ?
C37 C38 H50 109.4 . . ?
C39 C38 H50 109.4 . . ?
H49 C38 H50 108.0 . . ?
C40 C39 C38 109.4(4) . . ?
C40 C39 H51 109.8 . . ?
C38 C39 H51 109.8 . . ?
C40 C39 H52 109.8 . . ?
C38 C39 H52 109.8 . . ?
H51 C39 H52 108.2 . . ?
C41 C40 C39 111.3(3) . . ?
C41 C40 H53 109.4 . . ?
C39 C40 H53 109.4 . . ?
C41 C40 H54 109.4 . . ?
C39 C40 H54 109.4 . . ?
H53 C40 H54 108.0 . . ?
C40 C41 C36 112.2(3) . . ?
C40 C41 H55 109.2 . . ?
C36 C41 H55 109.2 . . ?
C40 C41 H56 109.2 . . ?
C36 C41 H56 109.2 . . ?
H55 C41 H56 107.9 . . ?
O7 C42 N6 122.6(3) . . ?
O7 C42 C36 122.2(3) . . ?
N6 C42 C36 115.1(3) . . ?
C42 N6 C43 120.9(3) . . ?
C42 N6 H57 119.5 . . ?
C43 N6 H57 119.5 . . ?
N6 C43 C49 108.6(3) . . ?
N6 C43 C44 109.1(3) . . ?
C49 C43 C44 108.7(3) . . ?
N6 C43 C48 111.1(3) . . ?
C49 C43 C48 110.8(3) . . ?
C44 C43 C48 108.4(3) . . ?
C45 C44 C43 113.3(3) . . ?
C45 C44 H58 108.9 . . ?
C43 C44 H58 108.9 . . ?
C45 C44 H59 108.9 . . ?
C43 C44 H59 108.9 . . ?
H58 C44 H59 107.7 . . ?
C46 C45 C44 111.9(4) . . ?
C46 C45 H60 109.2 . . ?
C44 C45 H60 109.2 . . ?
C46 C45 H61 109.2 . . ?
C44 C45 H61 109.2 . . ?
H60 C45 H61 107.9 . . ?
C47 C46 C45 110.8(3) . . ?
C47 C46 H62 109.5 . . ?
C45 C46 H62 109.5 . . ?
C47 C46 H63 109.5 . . ?
C45 C46 H63 109.5 . . ?
H62 C46 H63 108.1 . . ?
C46 C47 C48 111.0(4) . . ?
C46 C47 H64 109.4 . . ?
C48 C47 H64 109.4 . . ?
C46 C47 H65 109.4 . . ?
C48 C47 H65 109.4 . . ?
H64 C47 H65 108.0 . . ?
C47 C48 C43 111.8(3) . . ?
C47 C48 H66 109.3 . . ?
C43 C48 H66 109.3 . . ?
C47 C48 H67 109.3 . . ?
C43 C48 H67 109.3 . . ?
H66 C48 H67 107.9 . . ?
O8 C49 N7 121.9(4) . . ?
O8 C49 C43 122.0(3) . . ?
N7 C49 C43 116.0(3) . . ?
C49 N7 C50 121.2(3) . . ?
C49 N7 H68 119.4 . . ?
C50 N7 H68 119.4 . . ?
N7 C50 C55 110.7(3) . . ?
N7 C50 C51 109.9(3) . . ?
C55 C50 C51 110.0(3) . . ?
N7 C50 C56 109.6(3) . . ?
C55 C50 C56 110.7(3) . . ?
C51 C50 C56 106.0(3) . . ?
C52 C51 C50 113.5(3) . . ?
C52 C51 H69 108.9 . . ?
C50 C51 H69 108.9 . . ?
C52 C51 H70 108.9 . . ?
C50 C51 H70 108.9 . . ?
H69 C51 H70 107.7 . . ?
C51 C52 C53 112.5(4) . . ?
C51 C52 H71 109.1 . . ?
C53 C52 H71 109.1 . . ?
C51 C52 H72 109.1 . . ?
C53 C52 H72 109.1 . . ?
H71 C52 H72 107.8 . . ?
C52 C53 C54 110.0(4) . . ?
C52 C53 H73 109.7 . . ?
C54 C53 H73 109.7 . . ?
C52 C53 H74 109.7 . . ?
C54 C53 H74 109.7 . . ?
H73 C53 H74 108.2 . . ?
C55 C54 C53 110.3(4) . . ?
C55 C54 H75 109.6 . . ?
C53 C54 H75 109.6 . . ?
C55 C54 H76 109.6 . . ?
C53 C54 H76 109.6 . . ?
H75 C54 H76 108.1 . . ?
C54 C55 C50 110.8(4) . . ?
C54 C55 H77 109.5 . . ?
C50 C55 H77 109.5 . . ?
C54 C55 H78 109.5 . . ?
C50 C55 H78 109.5 . . ?
H77 C55 H78 108.1 . . ?
O9 C56 N8 122.8(4) . . ?
O9 C56 C50 121.7(3) . . ?
N8 C56 C50 115.3(3) . . ?
C56 N8 C57 121.2(3) . . ?
C56 N8 H79 119.4 . . ?
C57 N8 H79 119.4 . . ?
N8 C57 C58 109.0(3) . . ?
N8 C57 C62 110.6(3) . . ?
C58 C57 C62 108.1(3) . . ?
N8 C57 C61 110.3(3) . . ?
C58 C57 C61 108.3(3) . . ?
C62 C57 C61 110.5(3) . . ?
C59 C58 C57 113.1(4) . . ?
C59 C58 H80 109.0 . . ?
C57 C58 H80 109.0 . . ?
C59 C58 H81 109.0 . . ?
C57 C58 H81 109.0 . . ?
H80 C58 H81 107.8 . . ?
N9 C59 C58 111.6(3) . . ?
N9 C59 H82 109.3 . . ?
C58 C59 H82 109.3 . . ?
N9 C59 H83 109.3 . . ?
C58 C59 H83 109.3 . . ?
H82 C59 H83 108.0 . . ?
C87 N9 C60 121.0(15) . . ?
C81 N9 C60 129.2(4) . . ?
C87 N9 C59 125.8(16) . . ?
C81 N9 C59 118.6(4) . . ?
C60 N9 C59 112.1(3) . . ?
N9 C60 C61 110.5(4) . . ?
N9 C60 H84 109.6 . . ?
C61 C60 H84 109.6 . . ?
N9 C60 H85 109.6 . . ?
C61 C60 H85 109.6 . . ?
H84 C60 H85 108.1 . . ?
C60 C61 C57 111.7(3) . . ?
C60 C61 H86 109.3 . . ?
C57 C61 H86 109.3 . . ?
C60 C61 H87 109.3 . . ?
C57 C61 H87 109.3 . . ?
H86 C61 H87 107.9 . . ?
O10 C62 N10 124.1(4) . . ?
O10 C62 C57 120.4(4) . . ?
N10 C62 C57 115.3(4) . . ?
C62 N10 C63 125.9(4) . . ?
C62 N10 H88 117.1 . . ?
C63 N10 H88 117.1 . . ?
N10 C63 C64 111.9(4) . . ?
N10 C63 C68 106.8(4) . . ?
C64 C63 C68 109.2(4) . . ?
N10 C63 C69 112.3(4) . . ?
C64 C63 C69 111.6(4) . . ?
C68 C63 C69 104.6(4) . . ?
C65 C64 C63 112.1(5) . . ?
C65 C64 H89 109.2 . . ?
C63 C64 H89 109.2 . . ?
C65 C64 H90 109.2 . . ?
C63 C64 H90 109.2 . . ?
H89 C64 H90 107.9 . . ?
C64 C65 C66 111.2(5) . . ?
C64 C65 H91 109.4 . . ?
C66 C65 H91 109.4 . . ?
C64 C65 H92 109.4 . . ?
C66 C65 H92 109.4 . . ?
H91 C65 H92 108.0 . . ?
C65 C66 C67 110.2(5) . . ?
C65 C66 H93 109.6 . . ?
C67 C66 H93 109.6 . . ?
C65 C66 H94 109.6 . . ?
C67 C66 H94 109.6 . . ?
H93 C66 H94 108.1 . . ?
C68 C67 C66 110.1(5) . . ?
C68 C67 H95 109.6 . . ?
C66 C67 H95 109.6 . . ?
C68 C67 H96 109.6 . . ?
C66 C67 H96 109.6 . . ?
H95 C67 H96 108.2 . . ?
C67 C68 C63 112.9(4) . . ?
C67 C68 H97 109.0 . . ?
C63 C68 H97 109.0 . . ?
C67 C68 H98 109.0 . . ?
C63 C68 H98 109.0 . . ?
H97 C68 H98 107.8 . . ?
O11 C69 N11 121.7(5) . . ?
O11 C69 C63 120.8(5) . . ?
N11 C69 C63 117.3(4) . . ?
C69 N11 C70 122.4(4) . . ?
C69 N11 H99 118.8 . . ?
C70 N11 H99 118.8 . . ?
N11 C70 C73 110.7(4) . . ?
N11 C70 C72 108.0(4) . . ?
C73 C70 C72 107.8(5) . . ?
N11 C70 C71 111.3(5) . . ?
C73 C70 C71 107.9(5) . . ?
C72 C70 C71 111.0(5) . . ?
C70 C71 H100 109.5 . . ?
C70 C71 H101 109.5 . . ?
H100 C71 H101 109.5 . . ?
C70 C71 H102 109.5 . . ?
H100 C71 H102 109.5 . . ?
H101 C71 H102 109.5 . . ?
C70 C72 H103 109.5 . . ?
C70 C72 H104 109.5 . . ?
H103 C72 H104 109.5 . . ?
C70 C72 H105 109.5 . . ?
H103 C72 H105 109.5 . . ?
H104 C72 H105 109.5 . . ?
O12 C73 O13 122.8(6) . . ?
O12 C73 C70 123.2(6) . . ?
O13 C73 C70 113.8(5) . . ?
C73 O13 C74 116.1(5) . . ?
O13 C74 H106 109.5 . . ?
O13 C74 H107 109.5 . . ?
H106 C74 H107 109.5 . . ?
O13 C74 H108 109.5 . . ?
H106 C74 H108 109.5 . . ?
H107 C74 H108 109.5 . . ?
O14 C75 N4 120.4(4) . . ?
O14 C75 C82 119(4) . . ?
N4 C75 C82 121(5) . . ?
O14 C75 C76 118.6(9) . . ?
N4 C75 C76 121.0(10) . . ?
C75 C76 C77 110.3(6) . . ?
C75 C76 H109 109.6 . . ?
C77 C76 H109 109.6 . . ?
C75 C76 H110 109.6 . . ?
C77 C76 H110 109.6 . . ?
H109 C76 H110 108.1 . . ?
C76 C77 C78 110.7(9) . . ?
C76 C77 H111 109.5 . . ?
C78 C77 H111 109.5 . . ?
C76 C77 H112 109.5 . . ?
C78 C77 H112 109.5 . . ?
H111 C77 H112 108.1 . . ?
C79 C78 C77 113.4(4) . . ?
C79 C78 H113 108.9 . . ?
C77 C78 H113 108.9 . . ?
C79 C78 H114 108.9 . . ?
C77 C78 H114 108.9 . . ?
H113 C78 H114 107.7 . . ?
C78 C79 C80 114.7(5) . . ?
C78 C79 H115 108.6 . . ?
C80 C79 H115 108.6 . . ?
C78 C79 H116 108.6 . . ?
C80 C79 H116 108.6 . . ?
H115 C79 H116 107.6 . . ?
C81 C80 C79 110.3(5) . . ?
C81 C80 H117 109.6 . . ?
C79 C80 H117 109.6 . . ?
C81 C80 H118 109.6 . . ?
C79 C80 H118 109.6 . . ?
H117 C80 H118 108.1 . . ?
O15 C81 N9 121.7(7) . . ?
O15 C81 C80 117.8(5) . . ?
N9 C81 C80 120.4(5) . . ?
C75 C82 C83 116(2) . . ?
C75 C82 H119 108.4 . . ?
C83 C82 H119 108.4 . . ?
C75 C82 H120 108.4 . . ?
C83 C82 H120 108.4 . . ?
H119 C82 H120 107.5 . . ?
C84 C83 C82 113(3) . . ?
C84 C83 H121 108.9 . . ?
C82 C83 H121 108.9 . . ?
C84 C83 H122 108.9 . . ?
C82 C83 H122 108.9 . . ?
H121 C83 H122 107.7 . . ?
C85 C84 C83 115(2) . . ?
C85 C84 H123 108.4 . . ?
C83 C84 H123 108.4 . . ?
C85 C84 H124 108.4 . . ?
C83 C84 H124 108.4 . . ?
H123 C84 H124 107.5 . . ?
C84 C85 C86 117(2) . . ?
C84 C85 H125 108.0 . . ?
C86 C85 H125 108.0 . . ?
C84 C85 H126 108.0 . . ?
C86 C85 H126 108.0 . . ?
H125 C85 H126 107.3 . . ?
C85 C86 C87 113(2) . . ?
C85 C86 H127 109.0 . . ?
C87 C86 H127 109.0 . . ?
C85 C86 H128 109.0 . . ?
C87 C86 H128 109.0 . . ?
H127 C86 H128 107.8 . . ?
O16 C87 N9 116(3) . . ?
O16 C87 C86 121(2) . . ?
N9 C87 C86 122(2) . . ?
C88 N12 C96 120.5(9) . . ?
C88 N12 H129 119.7 . . ?
C96 N12 H129 119.7 . . ?
O17 C88 N12 125.5(11) . . ?
O17 C88 O18 122.3(11) . . ?
N12 C88 O18 111.7(9) . . ?
C88 O18 C89 115.8(10) . . ?
O18 C89 C90 112.8(10) . . ?
O18 C89 H130 109.0 . . ?
C90 C89 H130 109.0 . . ?
O18 C89 H131 109.0 . . ?
C90 C89 H131 109.0 . . ?
H130 C89 H131 107.8 . . ?
C91 C90 C95 117.4(11) . . ?
C91 C90 C89 124.5(10) . . ?
C95 C90 C89 117.8(11) . . ?
C90 C91 C92 124.4(12) . . ?
C90 C91 H132 117.8 . . ?
C92 C91 H132 117.8 . . ?
C93 C92 C91 117.5(15) . . ?
C93 C92 H133 121.2 . . ?
C91 C92 H133 121.2 . . ?
C92 C93 C94 123.5(15) . . ?
C92 C93 H134 118.3 . . ?
C94 C93 H134 118.3 . . ?
C93 C94 C95 116.2(13) . . ?
C93 C94 H135 121.9 . . ?
C95 C94 H135 121.9 . . ?
C90 C95 C94 120.7(13) . . ?
C90 C95 H136 119.6 . . ?
C94 C95 H136 119.6 . . ?
N12 C96 C97 110.1(8) . . ?
N12 C96 C101 108.0(7) . . ?
C97 C96 C101 109.5(6) . . ?
N12 C96 C102 107.8(7) . . ?
C97 C96 C102 112.2(7) . . ?
C101 C96 C102 109.2(8) . . ?
C98 C97 C96 113.9(8) . . ?
C98 C97 H137 108.8 . . ?
C96 C97 H137 108.8 . . ?
C98 C97 H138 108.8 . . ?
C96 C97 H138 108.8 . . ?
H137 C97 H138 107.7 . . ?
C97 C98 C99 111.4(7) . . ?
C97 C98 H139 109.4 . . ?
C99 C98 H139 109.4 . . ?
C97 C98 H140 109.4 . . ?
C99 C98 H140 109.4 . . ?
H139 C98 H140 108.0 . . ?
C100 C99 C98 110.3(7) . . ?
C100 C99 H141 109.6 . . ?
C98 C99 H141 109.6 . . ?
C100 C99 H142 109.6 . . ?
C98 C99 H142 109.6 . . ?
H141 C99 H142 108.1 . . ?
C101 C100 C99 112.4(8) . . ?
C101 C100 H143 109.1 . . ?
C99 C100 H143 109.1 . . ?
C101 C100 H144 109.1 . . ?
C99 C100 H144 109.1 . . ?
H143 C100 H144 107.8 . . ?
C100 C101 C96 111.2(7) . . ?
C100 C101 H145 109.4 . . ?
C96 C101 H145 109.4 . . ?
C100 C101 H146 109.4 . . ?
C96 C101 H146 109.4 . . ?
H145 C101 H146 108.0 . . ?
O19 C102 N13 121.7(9) . . ?
O19 C102 C96 122.8(9) . . ?
N13 C102 C96 115.5(7) . . ?
C102 N13 C103 122.7(9) . . ?
C102 N13 H147 118.7 . . ?
C103 N13 H147 118.7 . . ?
N13 C103 C104 110.8(10) . . ?
N13 C103 C130 106.6(9) . . ?
C104 C103 C130 111.7(8) . . ?
N13 C103 C108 107.0(8) . . ?
C104 C103 C108 109.1(8) . . ?
C130 C103 C108 111.5(8) . . ?
C105 C104 C103 114.2(9) . . ?
C105 C104 H148 108.7 . . ?
C103 C104 H148 108.7 . . ?
C105 C104 H149 108.7 . . ?
C103 C104 H149 108.7 . . ?
H148 C104 H149 107.6 . . ?
C104 C105 C106 112.3(9) . . ?
C104 C105 H150 109.2 . . ?
C106 C105 H150 109.2 . . ?
C104 C105 H151 109.2 . . ?
C106 C105 H151 109.2 . . ?
H150 C105 H151 107.9 . . ?
C107 C106 C105 111.3(9) . . ?
C107 C106 H152 109.4 . . ?
C105 C106 H152 109.4 . . ?
C107 C106 H153 109.4 . . ?
C105 C106 H153 109.4 . . ?
H152 C106 H153 108.0 . . ?
C108 C107 C106 112.0(10) . . ?
C108 C107 H154 109.2 . . ?
C106 C107 H154 109.2 . . ?
C108 C107 H155 109.2 . . ?
C106 C107 H155 109.2 . . ?
H154 C107 H155 107.9 . . ?
C107 C108 C103 110.9(9) . . ?
C107 C108 H156 109.5 . . ?
C103 C108 H156 109.5 . . ?
C107 C108 H157 109.5 . . ?
C103 C108 H157 109.5 . . ?
H156 C108 H157 108.0 . . ?
C109 N14 C117 121.4(14) . . ?
C109 N14 H158 119.3 . . ?
C117 N14 H158 119.3 . . ?
O20 C109 N14 125.5(19) . . ?
O20 C109 O21 123.1(18) . . ?
N14 C109 O21 109.7(15) . . ?
C109 O21 C110 115.2(17) . . ?
O21 C110 C111 113.6(16) . . ?
O21 C110 H159 108.9 . . ?
C111 C110 H159 108.9 . . ?
O21 C110 H160 108.9 . . ?
C111 C110 H160 108.9 . . ?
H159 C110 H160 107.7 . . ?
C116 C111 C112 117.5(15) . . ?
C116 C111 C110 119.6(18) . . ?
C112 C111 C110 122.6(18) . . ?
C111 C112 C113 121.5(16) . . ?
C111 C112 H161 119.2 . . ?
C113 C112 H161 119.2 . . ?
C114 C113 C112 118.4(19) . . ?
C114 C113 H162 120.8 . . ?
C112 C113 H162 120.8 . . ?
C113 C114 C115 125.5(19) . . ?
C113 C114 H163 117.3 . . ?
C115 C114 H163 117.3 . . ?
C114 C115 C116 113.6(17) . . ?
C114 C115 H164 123.2 . . ?
C116 C115 H164 123.2 . . ?
C111 C116 C115 122.5(17) . . ?
C111 C116 H165 118.8 . . ?
C115 C116 H165 118.8 . . ?
N14 C117 C123 109.1(11) . . ?
N14 C117 C118 108.1(12) . . ?
C123 C117 C118 113.5(11) . . ?
N14 C117 C122 107.2(11) . . ?
C123 C117 C122 109.7(12) . . ?
C118 C117 C122 109.0(10) . . ?
C119 C118 C117 114.0(11) . . ?
C119 C118 H166 108.8 . . ?
C117 C118 H166 108.8 . . ?
C119 C118 H167 108.8 . . ?
C117 C118 H167 108.8 . . ?
H166 C118 H167 107.7 . . ?
C118 C119 C120 111.6(11) . . ?
C118 C119 H168 109.3 . . ?
C120 C119 H168 109.3 . . ?
C118 C119 H169 109.3 . . ?
C120 C119 H169 109.3 . . ?
H168 C119 H169 108.0 . . ?
C121 C120 C119 111.1(10) . . ?
C121 C120 H170 109.4 . . ?
C119 C120 H170 109.4 . . ?
C121 C120 H171 109.4 . . ?
C119 C120 H171 109.4 . . ?
H170 C120 H171 108.0 . . ?
C120 C121 C122 111.8(12) . . ?
C120 C121 H172 109.3 . . ?
C122 C121 H172 109.3 . . ?
C120 C121 H173 109.3 . . ?
C122 C121 H173 109.3 . . ?
H172 C121 H173 107.9 . . ?
C121 C122 C117 111.0(11) . . ?
C121 C122 H174 109.4 . . ?
C117 C122 H174 109.4 . . ?
C121 C122 H175 109.4 . . ?
C117 C122 H175 109.4 . . ?
H174 C122 H175 108.0 . . ?
O22 C123 N15 121.3(13) . . ?
O22 C123 C117 121.8(13) . . ?
N15 C123 C117 116.9(11) . . ?
C123 N15 C124 122.5(12) . . ?
C123 N15 H176 118.8 . . ?
C124 N15 H176 118.8 . . ?
N15 C124 C129 109.5(11) . . ?
N15 C124 C125 111.7(14) . . ?
C129 C124 C125 108.3(11) . . ?
N15 C124 C130 109.4(13) . . ?
C129 C124 C130 103.6(12) . . ?
C125 C124 C130 114.0(12) . . ?
C126 C125 C124 115.4(13) . . ?
C126 C125 H177 108.4 . . ?
C124 C125 H177 108.4 . . ?
C126 C125 H178 108.4 . . ?
C124 C125 H178 108.4 . . ?
H177 C125 H178 107.5 . . ?
C125 C126 C127 112.0(12) . . ?
C125 C126 H179 109.2 . . ?
C127 C126 H179 109.2 . . ?
C125 C126 H180 109.2 . . ?
C127 C126 H180 109.2 . . ?
H179 C126 H180 107.9 . . ?
C128 C127 C126 110.6(12) . . ?
C128 C127 H181 109.5 . . ?
C126 C127 H181 109.5 . . ?
C128 C127 H182 109.5 . . ?
C126 C127 H182 109.5 . . ?
H181 C127 H182 108.1 . . ?
C129 C128 C127 112.9(15) . . ?
C129 C128 H183 109.0 . . ?
C127 C128 H183 109.0 . . ?
C129 C128 H184 109.0 . . ?
C127 C128 H184 109.0 . . ?
H183 C128 H184 107.8 . . ?
C128 C129 C124 113.3(12) . . ?
C128 C129 H185 108.9 . . ?
C124 C129 H185 108.9 . . ?
C128 C129 H186 108.9 . . ?
C124 C129 H186 108.9 . . ?
H185 C129 H186 107.7 . . ?
O23 C130 N16 122.8(4) . . ?
O23 C130 C103 123.6(6) . . ?
N16 C130 C103 113.1(5) . . ?
O23 C130 C124 120.3(6) . . ?
N16 C130 C124 116.7(6) . . ?
C130 N16 C131 121.5(4) . . ?
C130 N16 H187 119.3 . . ?
C131 N16 H187 119.3 . . ?
N16 C131 C135 110.0(4) . . ?
N16 C131 C132 108.6(3) . . ?
C135 C131 C132 107.5(4) . . ?
N16 C131 C136 109.9(3) . . ?
C135 C131 C136 111.9(3) . . ?
C132 C131 C136 108.9(4) . . ?
C133 C132 C131 111.8(3) . . ?
C133 C132 H188 109.3 . . ?
C131 C132 H188 109.3 . . ?
C133 C132 H189 109.3 . . ?
C131 C132 H189 109.3 . . ?
H188 C132 H189 107.9 . . ?
N17 C133 C132 111.3(4) . . ?
N17 C133 H190 109.4 . . ?
C132 C133 H190 109.4 . . ?
N17 C133 H191 109.4 . . ?
C132 C133 H191 109.4 . . ?
H190 C133 H191 108.0 . . ?
C195 N17 C133 118.9(4) . . ?
C188 N17 C133 118.9(4) . . ?
C195 N17 C134 124.7(4) . . ?
C188 N17 C134 124.7(4) . . ?
C133 N17 C134 114.4(3) . . ?
N17 C134 C135 112.2(4) . . ?
N17 C134 H192 109.2 . . ?
C135 C134 H192 109.2 . . ?
N17 C134 H193 109.2 . . ?
C135 C134 H193 109.2 . . ?
H192 C134 H193 107.9 . . ?
C134 C135 C131 115.2(4) . . ?
C134 C135 H194 108.5 . . ?
C131 C135 H194 108.5 . . ?
C134 C135 H195 108.5 . . ?
C131 C135 H195 108.5 . . ?
H194 C135 H195 107.5 . . ?
O24 C136 N18 121.8(4) . . ?
O24 C136 C131 123.8(4) . . ?
N18 C136 C131 114.4(3) . . ?
C136 N18 C137 122.0(3) . . ?
C136 N18 H196 119.0 . . ?
C137 N18 H196 119.0 . . ?
N18 C137 C142 111.2(3) . . ?
N18 C137 C143 109.6(3) . . ?
C142 C137 C143 110.3(3) . . ?
N18 C137 C138 109.3(3) . . ?
C142 C137 C138 108.3(3) . . ?
C143 C137 C138 108.0(3) . . ?
C139 C138 C137 112.9(3) . . ?
C139 C138 H197 109.0 . . ?
C137 C138 H197 109.0 . . ?
C139 C138 H198 109.0 . . ?
C137 C138 H198 109.0 . . ?
H197 C138 H198 107.8 . . ?
C140 C139 C138 111.5(3) . . ?
C140 C139 H199 109.3 . . ?
C138 C139 H199 109.3 . . ?
C140 C139 H200 109.3 . . ?
C138 C139 H200 109.3 . . ?
H199 C139 H200 108.0 . . ?
C141 C140 C139 110.2(4) . . ?
C141 C140 H201 109.6 . . ?
C139 C140 H201 109.6 . . ?
C141 C140 H202 109.6 . . ?
C139 C140 H202 109.6 . . ?
H201 C140 H202 108.1 . . ?
C140 C141 C142 111.5(4) . . ?
C140 C141 H203 109.3 . . ?
C142 C141 H203 109.3 . . ?
C140 C141 H204 109.3 . . ?
C142 C141 H204 109.3 . . ?
H203 C141 H204 108.0 . . ?
C141 C142 C137 112.4(3) . . ?
C141 C142 H205 109.1 . . ?
C137 C142 H205 109.1 . . ?
C141 C142 H206 109.1 . . ?
C137 C142 H206 109.1 . . ?
H205 C142 H206 107.9 . . ?
O25 C143 N19 122.8(4) . . ?
O25 C143 C137 121.9(4) . . ?
N19 C143 C137 115.3(3) . . ?
C143 N19 C144 122.9(3) . . ?
C143 N19 H207 118.6 . . ?
C144 N19 H207 118.6 . . ?
N19 C144 C145 108.3(4) . . ?
N19 C144 C150 108.9(3) . . ?
C145 C144 C150 109.0(4) . . ?
N19 C144 C149 109.8(4) . . ?
C145 C144 C149 109.5(4) . . ?
C150 C144 C149 111.3(4) . . ?
C146 C145 C144 111.1(4) . . ?
C146 C145 H208 109.4 . . ?
C144 C145 H208 109.4 . . ?
C146 C145 H209 109.4 . . ?
C144 C145 H209 109.4 . . ?
H208 C145 H209 108.0 . . ?
C147 C146 C145 111.8(5) . . ?
C147 C146 H210 109.2 . . ?
C145 C146 H210 109.2 . . ?
C147 C146 H211 109.2 . . ?
C145 C146 H211 109.2 . . ?
H210 C146 H211 107.9 . . ?
C146 C147 C148 110.3(4) . . ?
C146 C147 H212 109.6 . . ?
C148 C147 H212 109.6 . . ?
C146 C147 H213 109.6 . . ?
C148 C147 H213 109.6 . . ?
H212 C147 H213 108.1 . . ?
C149 C148 C147 112.0(5) . . ?
C149 C148 H214 109.2 . . ?
C147 C148 H214 109.2 . . ?
C149 C148 H215 109.2 . . ?
C147 C148 H215 109.2 . . ?
H214 C148 H215 107.9 . . ?
C148 C149 C144 114.3(5) . . ?
C148 C149 H216 108.7 . . ?
C144 C149 H216 108.7 . . ?
C148 C149 H217 108.7 . . ?
C144 C149 H217 108.7 . . ?
H216 C149 H217 107.6 . . ?
O26 C150 N21 122.2(4) . . ?
O26 C150 N20 122.2(4) . . ?
O26 C150 C144 122.2(4) . . ?
N21 C150 C144 115.4(4) . . ?
N20 C150 C144 115.4(4) . . ?
C150 N20 C151 118.4(5) . . ?
C150 N20 H218 120.8 . . ?
C151 N20 H218 120.8 . . ?
N20 C151 C163 110.8(6) . . ?
N20 C151 C152 106.9(7) . . ?
C163 C151 C152 106.5(7) . . ?
N20 C151 C156 110.1(7) . . ?
C163 C151 C156 111.6(6) . . ?
C152 C151 C156 110.8(6) . . ?
C153 C152 C151 112.9(7) . . ?
C153 C152 H219 109.0 . . ?
C151 C152 H219 109.0 . . ?
C153 C152 H220 109.0 . . ?
C151 C152 H220 109.0 . . ?
H219 C152 H220 107.8 . . ?
C152 C153 C154 110.4(7) . . ?
C152 C153 H221 109.6 . . ?
C154 C153 H221 109.6 . . ?
C152 C153 H222 109.6 . . ?
C154 C153 H222 109.6 . . ?
H221 C153 H222 108.1 . . ?
C155 C154 C153 110.0(7) . . ?
C155 C154 H223 109.7 . . ?
C153 C154 H223 109.7 . . ?
C155 C154 H224 109.7 . . ?
C153 C154 H224 109.7 . . ?
H223 C154 H224 108.2 . . ?
C154 C155 C156 113.7(7) . . ?
C154 C155 H225 108.8 . . ?
C156 C155 H225 108.8 . . ?
C154 C155 H226 108.8 . . ?
C156 C155 H226 108.8 . . ?
H225 C155 H226 107.7 . . ?
C155 C156 C151 111.3(7) . . ?
C155 C156 H227 109.4 . . ?
C151 C156 H227 109.4 . . ?
C155 C156 H228 109.4 . . ?
C151 C156 H228 109.4 . . ?
H227 C156 H228 108.0 . . ?
C150 N21 C157 128.0(9) . . ?
C150 N21 H229 116.0 . . ?
C157 N21 H229 116.0 . . ?
N21 C157 C158 113.5(14) . . ?
N21 C157 C162 111.7(14) . . ?
C158 C157 C162 111.4(12) . . ?
N21 C157 C163 104.8(10) . . ?
C158 C157 C163 108.7(13) . . ?
C162 C157 C163 106.4(11) . . ?
C159 C158 C157 115.4(13) . . ?
C159 C158 H230 108.4 . . ?
C157 C158 H230 108.4 . . ?
C159 C158 H231 108.4 . . ?
C157 C158 H231 108.4 . . ?
H230 C158 H231 107.5 . . ?
C158 C159 C160 110.4(13) . . ?
C158 C159 H232 109.6 . . ?
C160 C159 H232 109.6 . . ?
C158 C159 H233 109.6 . . ?
C160 C159 H233 109.6 . . ?
H232 C159 H233 108.1 . . ?
C161 C160 C159 114.3(13) . . ?
C161 C160 H234 108.7 . . ?
C159 C160 H234 108.7 . . ?
C161 C160 H235 108.7 . . ?
C159 C160 H235 108.7 . . ?
H234 C160 H235 107.6 . . ?
C160 C161 C162 112.7(14) . . ?
C160 C161 H236 109.1 . . ?
C162 C161 H236 109.1 . . ?
C160 C161 H237 109.1 . . ?
C162 C161 H237 109.1 . . ?
H236 C161 H237 107.8 . . ?
C161 C162 C157 110.5(13) . . ?
C161 C162 H238 109.6 . . ?
C157 C162 H238 109.6 . . ?
C161 C162 H239 109.6 . . ?
C157 C162 H239 109.6 . . ?
H238 C162 H239 108.1 . . ?
O27 C163 N22 121.5(4) . . ?
O27 C163 C151 121.0(5) . . ?
N22 C163 C151 117.5(5) . . ?
O27 C163 C157 125.3(7) . . ?
N22 C163 C157 112.5(7) . . ?
C163 N22 C164 122.2(3) . . ?
C163 N22 H240 118.9 . . ?
C164 N22 H240 118.9 . . ?
N22 C164 C165 108.6(3) . . ?
N22 C164 C169 111.7(3) . . ?
C165 C164 C169 108.3(3) . . ?
N22 C164 C168 110.4(3) . . ?
C165 C164 C168 107.9(3) . . ?
C169 C164 C168 110.0(3) . . ?
C166 C165 C164 112.7(4) . . ?
C166 C165 H241 109.1 . . ?
C164 C165 H241 109.1 . . ?
C166 C165 H242 109.1 . . ?
C164 C165 H242 109.1 . . ?
H241 C165 H242 107.8 . . ?
N23 C166 C165 111.5(3) . . ?
N23 C166 H243 109.3 . . ?
C165 C166 H243 109.3 . . ?
N23 C166 H244 109.3 . . ?
C165 C166 H244 109.3 . . ?
H243 C166 H244 108.0 . . ?
C201 N23 C167 125.7(4) . . ?
C194 N23 C167 125.7(4) . . ?
C201 N23 C166 119.0(4) . . ?
C194 N23 C166 119.0(4) . . ?
C167 N23 C166 114.4(3) . . ?
N23 C167 C168 111.4(4) . . ?
N23 C167 H245 109.3 . . ?
C168 C167 H245 109.3 . . ?
N23 C167 H246 109.3 . . ?
C168 C167 H246 109.3 . . ?
H245 C167 H246 108.0 . . ?
C167 C168 C164 111.0(3) . . ?
C167 C168 H247 109.4 . . ?
C164 C168 H247 109.4 . . ?
C167 C168 H248 109.4 . . ?
C164 C168 H248 109.4 . . ?
H247 C168 H248 108.0 . . ?
O28 C169 N24 124.1(4) . . ?
O28 C169 C164 120.5(3) . . ?
N24 C169 C164 115.2(3) . . ?
C169 N24 C170 126.2(3) . . ?
C169 N24 H249 116.9 . . ?
C170 N24 H249 116.9 . . ?
N24 C170 C176 114.4(10) . . ?
N24 C170 C175 113.0(3) . . ?
C176 C170 C175 106.0(10) . . ?
N24 C170 C171 107.2(3) . . ?
C176 C170 C171 107.7(13) . . ?
C175 C170 C171 108.3(3) . . ?
N24 C170 C182 109.8(8) . . ?
C175 C170 C182 114.0(9) . . ?
C171 C170 C182 103.9(11) . . ?
C172 C171 C170 111.9(3) . . ?
C172 C171 H250 109.2 . . ?
C170 C171 H250 109.2 . . ?
C172 C171 H251 109.2 . . ?
C170 C171 H251 109.2 . . ?
H250 C171 H251 107.9 . . ?
C173 C172 C171 111.6(3) . . ?
C173 C172 H252 109.3 . . ?
C171 C172 H252 109.3 . . ?
C173 C172 H253 109.3 . . ?
C171 C172 H253 109.3 . . ?
H252 C172 H253 108.0 . . ?
C174 C173 C172 111.6(4) . . ?
C174 C173 H254 109.3 . . ?
C172 C173 H254 109.3 . . ?
C174 C173 H255 109.3 . . ?
C172 C173 H255 109.3 . . ?
H254 C173 H255 108.0 . . ?
C173 C174 C175 111.1(4) . . ?
C173 C174 H256 109.4 . . ?
C175 C174 H256 109.4 . . ?
C173 C174 H257 109.4 . . ?
C175 C174 H257 109.4 . . ?
H256 C174 H257 108.0 . . ?
C174 C175 C170 110.9(3) . . ?
C174 C175 H258 109.4 . . ?
C170 C175 H258 109.4 . . ?
C174 C175 H259 109.4 . . ?
C170 C175 H259 109.4 . . ?
H258 C175 H259 108.0 . . ?
O29 C176 N25 124.5(13) . . ?
O29 C176 C170 120.5(18) . . ?
N25 C176 C170 114.8(14) . . ?
C176 N25 C177 121.4(12) . . ?
C176 N25 H260 119.3 . . ?
C177 N25 H260 119.3 . . ?
N25 C177 C178 109.2(12) . . ?
N25 C177 C179 108.9(13) . . ?
C178 C177 C179 110.9(11) . . ?
N25 C177 C180 111.0(12) . . ?
C178 C177 C180 107.3(12) . . ?
C179 C177 C180 109.6(10) . . ?
C177 C178 H261 109.5 . . ?
C177 C178 H262 109.5 . . ?
H261 C178 H262 109.5 . . ?
C177 C178 H263 109.5 . . ?
H261 C178 H263 109.5 . . ?
H262 C178 H263 109.5 . . ?
C177 C179 H264 109.5 . . ?
C177 C179 H265 109.5 . . ?
H264 C179 H265 109.5 . . ?
C177 C179 H266 109.5 . . ?
H264 C179 H266 109.5 . . ?
H265 C179 H266 109.5 . . ?
O30 C180 O31 125.9(12) . . ?
O30 C180 C177 123.3(12) . . ?
O31 C180 C177 110.7(11) . . ?
C180 O31 C181 112.2(12) . . ?
O31 C181 H267 109.5 . . ?
O31 C181 H268 109.5 . . ?
H267 C181 H268 109.5 . . ?
O31 C181 H269 109.5 . . ?
H267 C181 H269 109.5 . . ?
H268 C181 H269 109.5 . . ?
O32 C182 N26 120.4(12) . . ?
O32 C182 C170 119.4(16) . . ?
N26 C182 C170 120.1(12) . . ?
C182 N26 C183 122.8(11) . . ?
C182 N26 H270 118.6 . . ?
C183 N26 H270 118.6 . . ?
N26 C183 C184 108.4(11) . . ?
N26 C183 C186 111.2(11) . . ?
C184 C183 C186 108.3(11) . . ?
N26 C183 C185 110.2(11) . . ?
C184 C183 C185 110.7(9) . . ?
C186 C183 C185 108.0(9) . . ?
C183 C184 H271 109.5 . . ?
C183 C184 H272 109.5 . . ?
H271 C184 H272 109.5 . . ?
C183 C184 H273 109.5 . . ?
H271 C184 H273 109.5 . . ?
H272 C184 H273 109.5 . . ?
C183 C185 H274 109.5 . . ?
C183 C185 H275 109.5 . . ?
H274 C185 H275 109.5 . . ?
C183 C185 H276 109.5 . . ?
H274 C185 H276 109.5 . . ?
H275 C185 H276 109.5 . . ?
O33 C186 O34 121.4(11) . . ?
O33 C186 C183 124.8(11) . . ?
O34 C186 C183 113.2(10) . . ?
C186 O34 C187 115.0(11) . . ?
O34 C187 H277 109.5 . . ?
O34 C187 H278 109.5 . . ?
H277 C187 H278 109.5 . . ?
O34 C187 H279 109.5 . . ?
H277 C187 H279 109.5 . . ?
H278 C187 H279 109.5 . . ?
O35 C188 N17 121.9(4) . . ?
O35 C188 C189 117.8(5) . . ?
N17 C188 C189 120.3(5) . . ?
C188 C189 C190 112.6(6) . . ?
C188 C189 H280 109.1 . . ?
C190 C189 H280 109.1 . . ?
C188 C189 H281 109.1 . . ?
C190 C189 H281 109.1 . . ?
H280 C189 H281 107.8 . . ?
C191 C190 C189 116.8(5) . . ?
C191 C190 H282 108.1 . . ?
C189 C190 H282 108.1 . . ?
C191 C190 H283 108.1 . . ?
C189 C190 H283 108.1 . . ?
H282 C190 H283 107.3 . . ?
C190 C191 C192 113.1(5) . . ?
C190 C191 H284 109.0 . . ?
C192 C191 H284 109.0 . . ?
C190 C191 H285 109.0 . . ?
C192 C191 H285 109.0 . . ?
H284 C191 H285 107.8 . . ?
C193 C192 C191 115.3(6) . . ?
C193 C192 H286 108.5 . . ?
C191 C192 H286 108.5 . . ?
C193 C192 H287 108.5 . . ?
C191 C192 H287 108.5 . . ?
H286 C192 H287 107.5 . . ?
C192 C193 C194 109.9(5) . . ?
C192 C193 H288 109.7 . . ?
C194 C193 H288 109.7 . . ?
C192 C193 H289 109.7 . . ?
C194 C193 H289 109.7 . . ?
H288 C193 H289 108.2 . . ?
O36 C194 N23 120.4(4) . . ?
O36 C194 C193 118.8(5) . . ?
N23 C194 C193 120.8(5) . . ?
O37 C195 N17 121.9(4) . . ?
O37 C195 C196 125.6(17) . . ?
N17 C195 C196 112.4(18) . . ?
C197 C196 C195 113.2(17) . . ?
C197 C196 H290 108.9 . . ?
C195 C196 H290 108.9 . . ?
C197 C196 H291 108.9 . . ?
C195 C196 H291 108.9 . . ?
H290 C196 H291 107.8 . . ?
C198 C197 C196 123(2) . . ?
C198 C197 H292 106.6 . . ?
C196 C197 H292 106.6 . . ?
C198 C197 H293 106.6 . . ?
C196 C197 H293 106.6 . . ?
H292 C197 H293 106.6 . . ?
C197 C198 C199 116.4(19) . . ?
C197 C198 H294 108.2 . . ?
C199 C198 H294 108.2 . . ?
C197 C198 H295 108.2 . . ?
C199 C198 H295 108.2 . . ?
H294 C198 H295 107.4 . . ?
C200 C199 C198 117(2) . . ?
C200 C199 H296 108.0 . . ?
C198 C199 H296 108.0 . . ?
C200 C199 H297 108.0 . . ?
C198 C199 H297 108.0 . . ?
H296 C199 H297 107.2 . . ?
C199 C200 C201 121(2) . . ?
C199 C200 H298 107.1 . . ?
C201 C200 H298 107.1 . . ?
C199 C200 H299 107.1 . . ?
C201 C200 H299 107.1 . . ?
H298 C200 H299 106.8 . . ?
O38 C201 N23 120.4(4) . . ?
O38 C201 C200 124.0(14) . . ?
N23 C201 C200 114.1(15) . . ?
Cl2 C202 Cl1 114.1(8) . . ?
Cl2 C202 H300 108.7 . . ?
Cl1 C202 H300 108.7 . . ?
Cl2 C202 H301 108.7 . . ?
Cl1 C202 H301 108.7 . . ?
H300 C202 H301 107.6 . . ?
Cl3 C203 Cl4 114.2(18) . . ?
Cl3 C203 H302 108.7 . . ?
Cl4 C203 H302 108.7 . . ?
Cl3 C203 H303 108.7 . . ?
Cl4 C203 H303 108.7 . . ?
H302 C203 H303 107.6 . . ?
Cl5 C204 Cl6 110.4(15) . . ?
Cl5 C204 H304 109.6 . . ?
Cl6 C204 H304 109.6 . . ?
Cl5 C204 H305 109.6 . . ?
Cl6 C204 H305 109.6 . . ?
H304 C204 H305 108.1 . . ?
Cl7 C205 Cl8 112.0(17) . . ?
Cl7 C205 H306 109.2 . . ?
Cl8 C205 H306 109.2 . . ?
Cl7 C205 H307 109.2 . . ?
Cl8 C205 H307 109.2 . . ?
H306 C205 H307 107.9 . . ?
Cl10 C206 Cl9 124.9(18) . . ?
Cl10 C206 H308 106.1 . . ?
Cl9 C206 H308 106.1 . . ?
Cl10 C206 H309 106.1 . . ?
Cl9 C206 H309 106.1 . . ?
H308 C206 H309 106.3 . . ?
N27 C207 C208 179.6(6) . . ?
C207 C208 H310 109.5 . . ?
C207 C208 H311 109.5 . . ?
H310 C208 H311 109.5 . . ?
C207 C208 H312 109.5 . . ?
H310 C208 H312 109.5 . . ?
H311 C208 H312 109.5 . . ?
N28 C209 C210 179.9(6) . . ?
C209 C210 H313 109.5 . . ?
C209 C210 H314 109.5 . . ?
H313 C210 H314 109.5 . . ?
C209 C210 H315 109.5 . . ?
H313 C210 H315 109.5 . . ?
H314 C210 H315 109.5 . . ?
N29 C211 C212 179.9(9) . . ?
C211 C212 H316 109.5 . . ?
C211 C212 H317 109.5 . . ?
H316 C212 H317 109.5 . . ?
C211 C212 H318 109.5 . . ?
H316 C212 H318 109.5 . . ?
H317 C212 H318 109.5 . . ?
N30 C213 C214 179.8(9) . . ?
C213 C214 H319 109.5 . . ?
C213 C214 H320 109.5 . . ?
H319 C214 H320 109.5 . . ?
C213 C214 H321 109.5 . . ?
H319 C214 H321 109.5 . . ?
H320 C214 H321 109.5 . . ?
N31 C215 C216 179.8(7) . . ?
C215 C216 H322 109.5 . . ?
C215 C216 H323 109.5 . . ?
H322 C216 H323 109.5 . . ?
C215 C216 H324 109.5 . . ?
H322 C216 H324 109.5 . . ?
H323 C216 H324 109.5 . . ?
N32 C217 C218 179.6(11) . . ?
C217 C218 H325 109.5 . . ?
C217 C218 H326 109.5 . . ?
H325 C218 H326 109.5 . . ?
C217 C218 H327 109.5 . . ?
H325 C218 H327 109.5 . . ?
H326 C218 H327 109.5 . . ?
N33 C219 C220 179.8(7) . . ?
C219 C220 H328 109.5 . . ?
C219 C220 H329 109.5 . . ?
H328 C220 H329 109.5 . . ?
C219 C220 H330 109.5 . . ?
H328 C220 H330 109.5 . . ?
H329 C220 H330 109.5 . . ?
N34 C221 C222 179.9(6) . . ?
C221 C222 H331 109.5 . . ?
C221 C222 H332 109.5 . . ?
H331 C222 H332 109.5 . . ?
C221 C222 H333 109.5 . . ?
H331 C222 H333 109.5 . . ?
H332 C222 H333 109.5 . . ?
N35 C223 C224 179.5(7) . . ?
C223 C224 H334 109.5 . . ?
C223 C224 H335 109.5 . . ?
H334 C224 H335 109.5 . . ?
C223 C224 H336 109.5 . . ?
H334 C224 H336 109.5 . . ?
H335 C224 H336 109.5 . . ?
N36 C225 C226 179.9(8) . . ?
C225 C226 H337 109.5 . . ?
C225 C226 H338 109.5 . . ?
H337 C226 H338 109.5 . . ?
C225 C226 H339 109.5 . . ?
H337 C226 H339 109.5 . . ?
H338 C226 H339 109.5 . . ?
N37 C227 C228 179.9(6) . . ?
C227 C228 H340 109.5 . . ?
C227 C228 H341 109.5 . . ?
H340 C228 H341 109.5 . . ?
C227 C228 H342 109.5 . . ?
H340 C228 H342 109.5 . . ?
H341 C228 H342 109.5 . . ?
N38 C229 C230 180.0(8) . . ?
C229 C230 H343 109.5 . . ?
C229 C230 H344 109.5 . . ?
H343 C230 H344 109.5 . . ?
C229 C230 H345 109.5 . . ?
H343 C230 H345 109.5 . . ?
H344 C230 H345 109.5 . . ?
N39 C231 C232 179.7(7) . . ?
C231 C232 H346 109.5 . . ?
C231 C232 H347 109.5 . . ?
H346 C232 H347 109.5 . . ?
C231 C232 H348 109.5 . . ?
H346 C232 H348 109.5 . . ?
H347 C232 H348 109.5 . . ?
N40 C233 C234 179.8(5) . . ?
C233 C234 H349 109.5 . . ?
C233 C234 H350 109.5 . . ?
H349 C234 H350 109.5 . . ?
C233 C234 H351 109.5 . . ?
H349 C234 H351 109.5 . . ?
H350 C234 H351 109.5 . . ?
N41 C235 C236 179.8(7) . . ?
C235 C236 H352 109.5 . . ?
C235 C236 H353 109.5 . . ?
H352 C236 H353 109.5 . . ?
C235 C236 H354 109.5 . . ?
H352 C236 H354 109.5 . . ?
H353 C236 H354 109.5 . . ?
N42 C237 C238 179.4(8) . . ?
C237 C238 H355 109.5 . . ?
C237 C238 H356 109.5 . . ?
H355 C238 H356 109.5 . . ?
C237 C238 H357 109.5 . . ?
H355 C238 H357 109.5 . . ?
H356 C238 H357 109.5 . . ?
N43 C239 C240 180.0(5) . . ?
C239 C240 H358 109.5 . . ?
C239 C240 H359 109.5 . . ?
H358 C240 H359 109.5 . . ?
C239 C240 H360 109.5 . . ?
H358 C240 H360 109.5 . . ?
H359 C240 H360 109.5 . . ?
N44 C241 C242 179.8(6) . . ?
C241 C242 H361 109.5 . . ?
C241 C242 H362 109.5 . . ?
H361 C242 H362 109.5 . . ?
C241 C242 H363 109.5 . . ?
H361 C242 H363 109.5 . . ?
H362 C242 H363 109.5 . . ?

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
C16 N1 C1 O1 11.4(8) . . . . ?
C16 N1 C1 O3 -169.1(4) . . . . ?
C16 N1 C1 O2 -169.1(4) . . . . ?
O1 C1 O2 C2 -1.6(10) . . . . ?
N1 C1 O2 C2 179.0(8) . . . . ?
C1 O2 C2 C3 -74.4(18) . . . . ?
O2 C2 C3 C8 -28(2) . . . . ?
O2 C2 C3 C4 149.0(14) . . . . ?
C8 C3 C4 C5 -0.4(18) . . . . ?
C2 C3 C4 C5 -177.4(15) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C3 0.9(19) . . . . ?
C4 C3 C8 C7 -1.1(18) . . . . ?
C2 C3 C8 C7 176.1(15) . . . . ?
O1 C1 O3 C9 5.4(13) . . . . ?
N1 C1 O3 C9 -174.1(11) . . . . ?
C1 O3 C9 C10 -64(3) . . . . ?
O3 C9 C10 C15 -31(5) . . . . ?
O3 C9 C10 C11 150(2) . . . . ?
C15 C10 C11 C12 -1(3) . . . . ?
C9 C10 C11 C12 178(2) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C11 C12 C13 C14 3(3) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C11 C10 C15 C14 3(3) . . . . ?
C9 C10 C15 C14 -176(3) . . . . ?
C13 C14 C15 C10 -2(3) . . . . ?
C1 N1 C16 C21 -169.9(4) . . . . ?
C1 N1 C16 C17 70.7(5) . . . . ?
C1 N1 C16 C22 -51.8(5) . . . . ?
N1 C16 C17 C18 170.8(3) . . . . ?
C21 C16 C17 C18 52.2(5) . . . . ?
C22 C16 C17 C18 -69.3(4) . . . . ?
C16 C17 C18 C19 -50.9(5) . . . . ?
C17 C18 C19 C20 51.8(5) . . . . ?
C18 C19 C20 C21 -56.6(5) . . . . ?
N1 C16 C21 C20 -175.2(4) . . . . ?
C17 C16 C21 C20 -55.3(5) . . . . ?
C22 C16 C21 C20 67.8(5) . . . . ?
C19 C20 C21 C16 59.2(5) . . . . ?
N1 C16 C22 O4 127.8(4) . . . . ?
C21 C16 C22 O4 -115.0(4) . . . . ?
C17 C16 C22 O4 6.5(5) . . . . ?
N1 C16 C22 N2 -53.0(4) . . . . ?
C21 C16 C22 N2 64.2(4) . . . . ?
C17 C16 C22 N2 -174.3(3) . . . . ?
O4 C22 N2 C23 3.6(5) . . . . ?
C16 C22 N2 C23 -175.6(3) . . . . ?
C22 N2 C23 C24 -165.2(3) . . . . ?
C22 N2 C23 C28 76.0(4) . . . . ?
C22 N2 C23 C29 -46.7(5) . . . . ?
N2 C23 C24 C25 -175.3(3) . . . . ?
C28 C23 C24 C25 -55.2(4) . . . . ?
C29 C23 C24 C25 66.9(4) . . . . ?
C23 C24 C25 C26 59.3(5) . . . . ?
C24 C25 C26 C27 -56.9(5) . . . . ?
C25 C26 C27 C28 52.4(5) . . . . ?
C26 C27 C28 C23 -51.3(5) . . . . ?
N2 C23 C28 C27 169.5(4) . . . . ?
C24 C23 C28 C27 51.2(5) . . . . ?
C29 C23 C28 C27 -69.6(5) . . . . ?
N2 C23 C29 O5 127.5(4) . . . . ?
C24 C23 C29 O5 -115.1(4) . . . . ?
C28 C23 C29 O5 5.3(5) . . . . ?
N2 C23 C29 N3 -56.0(4) . . . . ?
C24 C23 C29 N3 61.4(5) . . . . ?
C28 C23 C29 N3 -178.3(3) . . . . ?
O5 C29 N3 C30 0.1(6) . . . . ?
C23 C29 N3 C30 -176.4(3) . . . . ?
C29 N3 C30 C31 74.1(5) . . . . ?
C29 N3 C30 C34 -168.4(4) . . . . ?
C29 N3 C30 C35 -49.5(5) . . . . ?
N3 C30 C31 C32 169.1(3) . . . . ?
C34 C30 C31 C32 51.4(4) . . . . ?
C35 C30 C31 C32 -68.5(4) . . . . ?
C30 C31 C32 N4 -50.5(5) . . . . ?
C31 C32 N4 C75 -143.3(4) . . . . ?
C31 C32 N4 C33 52.9(5) . . . . ?
C75 N4 C33 C34 137.0(4) . . . . ?
C32 N4 C33 C34 -58.0(4) . . . . ?
N4 C33 C34 C30 59.5(4) . . . . ?
N3 C30 C34 C33 -174.4(3) . . . . ?
C31 C30 C34 C33 -55.3(4) . . . . ?
C35 C30 C34 C33 66.2(4) . . . . ?
N3 C30 C35 O6 126.2(3) . . . . ?
C31 C30 C35 O6 3.5(5) . . . . ?
C34 C30 C35 O6 -115.6(4) . . . . ?
N3 C30 C35 N5 -57.2(4) . . . . ?
C31 C30 C35 N5 -179.8(3) . . . . ?
C34 C30 C35 N5 61.1(4) . . . . ?
O6 C35 N5 C36 2.5(5) . . . . ?
C30 C35 N5 C36 -174.2(3) . . . . ?
C35 N5 C36 C41 67.6(4) . . . . ?
C35 N5 C36 C42 -54.2(4) . . . . ?
C35 N5 C36 C37 -171.9(3) . . . . ?
N5 C36 C37 C38 -69.7(4) . . . . ?
C41 C36 C37 C38 51.8(5) . . . . ?
C42 C36 C37 C38 171.6(3) . . . . ?
C36 C37 C38 C39 -54.7(5) . . . . ?
C37 C38 C39 C40 56.5(5) . . . . ?
C38 C39 C40 C41 -58.5(5) . . . . ?
C39 C40 C41 C36 57.9(5) . . . . ?
N5 C36 C41 C40 67.1(4) . . . . ?
C42 C36 C41 C40 -171.3(3) . . . . ?
C37 C36 C41 C40 -52.8(5) . . . . ?
N5 C36 C42 O7 131.0(4) . . . . ?
C41 C36 C42 O7 8.5(5) . . . . ?
C37 C36 C42 O7 -110.9(4) . . . . ?
N5 C36 C42 N6 -52.0(4) . . . . ?
C41 C36 C42 N6 -174.5(3) . . . . ?
C37 C36 C42 N6 66.1(4) . . . . ?
O7 C42 N6 C43 4.6(6) . . . . ?
C36 C42 N6 C43 -172.4(3) . . . . ?
C42 N6 C43 C49 -55.7(5) . . . . ?
C42 N6 C43 C44 -174.1(3) . . . . ?
C42 N6 C43 C48 66.5(4) . . . . ?
N6 C43 C44 C45 -67.1(4) . . . . ?
C49 C43 C44 C45 174.6(3) . . . . ?
C48 C43 C44 C45 54.0(4) . . . . ?
C43 C44 C45 C46 -54.3(4) . . . . ?
C44 C45 C46 C47 54.1(5) . . . . ?
C45 C46 C47 C48 -56.3(5) . . . . ?
C46 C47 C48 C43 58.5(4) . . . . ?
N6 C43 C48 C47 63.9(4) . . . . ?
C49 C43 C48 C47 -175.2(3) . . . . ?
C44 C43 C48 C47 -56.0(4) . . . . ?
N6 C43 C49 O8 134.7(4) . . . . ?
C44 C43 C49 O8 -106.7(4) . . . . ?
C48 C43 C49 O8 12.4(5) . . . . ?
N6 C43 C49 N7 -48.1(4) . . . . ?
C44 C43 C49 N7 70.5(4) . . . . ?
C48 C43 C49 N7 -170.4(3) . . . . ?
O8 C49 N7 C50 5.6(5) . . . . ?
C43 C49 N7 C50 -171.6(3) . . . . ?
C49 N7 C50 C55 63.8(5) . . . . ?
C49 N7 C50 C51 -174.6(3) . . . . ?
C49 N7 C50 C56 -58.5(4) . . . . ?
N7 C50 C51 C52 -70.6(4) . . . . ?
C55 C50 C51 C52 51.5(5) . . . . ?
C56 C50 C51 C52 171.1(3) . . . . ?
C50 C51 C52 C53 -50.6(5) . . . . ?
C51 C52 C53 C54 53.0(5) . . . . ?
C52 C53 C54 C55 -58.5(5) . . . . ?
C53 C54 C55 C50 61.3(5) . . . . ?
N7 C50 C55 C54 64.9(5) . . . . ?
C51 C50 C55 C54 -56.7(5) . . . . ?
C56 C50 C55 C54 -173.4(4) . . . . ?
N7 C50 C56 O9 141.8(4) . . . . ?
C55 C50 C56 O9 19.5(5) . . . . ?
C51 C50 C56 O9 -99.7(4) . . . . ?
N7 C50 C56 N8 -43.7(4) . . . . ?
C55 C50 C56 N8 -166.1(3) . . . . ?
C51 C50 C56 N8 74.8(4) . . . . ?
O9 C56 N8 C57 2.7(6) . . . . ?
C50 C56 N8 C57 -171.7(3) . . . . ?
C56 N8 C57 C58 -175.5(3) . . . . ?
C56 N8 C57 C62 -56.8(5) . . . . ?
C56 N8 C57 C61 65.8(4) . . . . ?
N8 C57 C58 C59 -68.7(4) . . . . ?
C62 C57 C58 C59 171.0(3) . . . . ?
C61 C57 C58 C59 51.3(4) . . . . ?
C57 C58 C59 N9 -53.5(4) . . . . ?
C58 C59 N9 C87 -135(3) . . . . ?
C58 C59 N9 C81 -121.3(5) . . . . ?
C58 C59 N9 C60 56.8(4) . . . . ?
C87 N9 C60 C61 132(3) . . . . ?
C81 N9 C60 C61 118.8(6) . . . . ?
C59 N9 C60 C61 -59.0(4) . . . . ?
N9 C60 C61 C57 58.2(4) . . . . ?
N8 C57 C61 C60 65.8(4) . . . . ?
C58 C57 C61 C60 -53.4(4) . . . . ?
C62 C57 C61 C60 -171.6(3) . . . . ?
N8 C57 C62 O10 146.8(4) . . . . ?
C58 C57 C62 O10 -94.0(5) . . . . ?
C61 C57 C62 O10 24.3(5) . . . . ?
N8 C57 C62 N10 -37.8(5) . . . . ?
C58 C57 C62 N10 81.4(4) . . . . ?
C61 C57 C62 N10 -160.3(4) . . . . ?
O10 C62 N10 C63 3.7(7) . . . . ?
C57 C62 N10 C63 -171.5(4) . . . . ?
C62 N10 C63 C64 51.2(6) . . . . ?
C62 N10 C63 C68 170.6(4) . . . . ?
C62 N10 C63 C69 -75.2(5) . . . . ?
N10 C63 C64 C65 63.4(6) . . . . ?
C68 C63 C64 C65 -54.7(6) . . . . ?
C69 C63 C64 C65 -169.8(4) . . . . ?
C63 C64 C65 C66 57.3(6) . . . . ?
C64 C65 C66 C67 -57.3(7) . . . . ?
C65 C66 C67 C68 56.4(6) . . . . ?
C66 C67 C68 C63 -56.5(6) . . . . ?
N10 C63 C68 C67 -66.3(5) . . . . ?
C64 C63 C68 C67 54.9(5) . . . . ?
C69 C63 C68 C67 174.4(4) . . . . ?
N10 C63 C69 O11 163.1(4) . . . . ?
C64 C63 C69 O11 36.5(6) . . . . ?
C68 C63 C69 O11 -81.4(6) . . . . ?
N10 C63 C69 N11 -23.4(6) . . . . ?
C64 C63 C69 N11 -150.0(5) . . . . ?
C68 C63 C69 N11 92.1(5) . . . . ?
O11 C69 N11 C70 10.5(8) . . . . ?
C63 C69 N11 C70 -162.9(4) . . . . ?
C69 N11 C70 C73 47.9(7) . . . . ?
C69 N11 C70 C72 165.8(5) . . . . ?
C69 N11 C70 C71 -72.1(7) . . . . ?
N11 C70 C73 O12 -149.0(6) . . . . ?
C72 C70 C73 O12 93.0(7) . . . . ?
C71 C70 C73 O12 -27.0(8) . . . . ?
N11 C70 C73 O13 36.1(7) . . . . ?
C72 C70 C73 O13 -81.9(6) . . . . ?
C71 C70 C73 O13 158.1(5) . . . . ?
O12 C73 O13 C74 6.1(9) . . . . ?
C70 C73 O13 C74 -179.0(5) . . . . ?
C33 N4 C75 O14 -2.7(6) . . . . ?
C32 N4 C75 O14 -165.7(4) . . . . ?
C33 N4 C75 C82 174.1(12) . . . . ?
C32 N4 C75 C82 11.1(13) . . . . ?
C33 N4 C75 C76 177.7(4) . . . . ?
C32 N4 C75 C76 14.7(7) . . . . ?
O14 C75 C76 C77 65.0(14) . . . . ?
N4 C75 C76 C77 -115.4(12) . . . . ?
C75 C76 C77 C78 66.7(15) . . . . ?
C76 C77 C78 C79 -170.2(7) . . . . ?
C77 C78 C79 C80 -179.4(6) . . . . ?
C78 C79 C80 C81 -53.5(9) . . . . ?
C60 N9 C81 O15 -176.9(6) . . . . ?
C59 N9 C81 O15 0.8(10) . . . . ?
C60 N9 C81 C80 6.2(10) . . . . ?
C59 N9 C81 C80 -176.1(5) . . . . ?
C79 C80 C81 O15 -66.2(9) . . . . ?
C79 C80 C81 N9 110.8(7) . . . . ?
O14 C75 C82 C83 97(7) . . . . ?
N4 C75 C82 C83 -79(7) . . . . ?
C75 C82 C83 C84 -54(8) . . . . ?
C82 C83 C84 C85 -178(4) . . . . ?
C83 C84 C85 C86 -63(4) . . . . ?
C84 C85 C86 C87 -56(5) . . . . ?
C60 N9 C87 O16 177(3) . . . . ?
C59 N9 C87 O16 10(6) . . . . ?
C60 N9 C87 C86 0(6) . . . . ?
C59 N9 C87 C86 -167(3) . . . . ?
C85 C86 C87 O16 -27(6) . . . . ?
C85 C86 C87 N9 150(4) . . . . ?
C96 N12 C88 O17 17(4) . . . . ?
C96 N12 C88 O18 -171.7(16) . . . . ?
O17 C88 O18 C89 -5(4) . . . . ?
N12 C88 O18 C89 -176.8(18) . . . . ?
C88 O18 C89 C90 -75(2) . . . . ?
O18 C89 C90 C91 -10(2) . . . . ?
O18 C89 C90 C95 175.9(12) . . . . ?
C95 C90 C91 C92 -1.7(18) . . . . ?
C89 C90 C91 C92 -175.7(14) . . . . ?
C90 C91 C92 C93 4(2) . . . . ?
C91 C92 C93 C94 -6(2) . . . . ?
C92 C93 C94 C95 6(2) . . . . ?
C91 C90 C95 C94 0.8(18) . . . . ?
C89 C90 C95 C94 175.2(14) . . . . ?
C93 C94 C95 C90 -3(2) . . . . ?
C88 N12 C96 C97 66.7(19) . . . . ?
C88 N12 C96 C101 -173.8(18) . . . . ?
C88 N12 C96 C102 -55.9(19) . . . . ?
N12 C96 C97 C98 171.4(8) . . . . ?
C101 C96 C97 C98 52.9(9) . . . . ?
C102 C96 C97 C98 -68.5(11) . . . . ?
C96 C97 C98 C99 -52.8(10) . . . . ?
C97 C98 C99 C100 52.9(11) . . . . ?
C98 C99 C100 C101 -56.9(11) . . . . ?
C99 C100 C101 C96 58.5(10) . . . . ?
N12 C96 C101 C100 -174.6(9) . . . . ?
C97 C96 C101 C100 -54.7(10) . . . . ?
C102 C96 C101 C100 68.5(10) . . . . ?
N12 C96 C102 O19 131(2) . . . . ?
C97 C96 C102 O19 10(2) . . . . ?
C101 C96 C102 O19 -112(2) . . . . ?
N12 C96 C102 N13 -50.2(16) . . . . ?
C97 C96 C102 N13 -171.6(13) . . . . ?
C101 C96 C102 N13 66.9(16) . . . . ?
O19 C102 N13 C103 4(3) . . . . ?
C96 C102 N13 C103 -174.5(13) . . . . ?
C102 N13 C103 C104 73.7(19) . . . . ?
C102 N13 C103 C130 -48.0(18) . . . . ?
C102 N13 C103 C108 -167.5(16) . . . . ?
N13 C103 C104 C105 169.4(9) . . . . ?
C130 C103 C104 C105 -71.9(10) . . . . ?
C108 C103 C104 C105 51.9(11) . . . . ?
C103 C104 C105 C106 -50.7(12) . . . . ?
C104 C105 C106 C107 51.2(12) . . . . ?
C105 C106 C107 C108 -56.4(12) . . . . ?
C106 C107 C108 C103 59.1(12) . . . . ?
N13 C103 C108 C107 -175.3(11) . . . . ?
C104 C103 C108 C107 -55.4(11) . . . . ?
C130 C103 C108 C107 68.5(11) . . . . ?
C117 N14 C109 O20 0(7) . . . . ?
C117 N14 C109 O21 -166(3) . . . . ?
O20 C109 O21 C110 15(6) . . . . ?
N14 C109 O21 C110 -179(3) . . . . ?
C109 O21 C110 C111 -99(4) . . . . ?
O21 C110 C111 C116 117(3) . . . . ?
O21 C110 C111 C112 -70(3) . . . . ?
C116 C111 C112 C113 -7(3) . . . . ?
C110 C111 C112 C113 179(2) . . . . ?
C111 C112 C113 C114 8(4) . . . . ?
C112 C113 C114 C115 -9(4) . . . . ?
C113 C114 C115 C116 8(4) . . . . ?
C112 C111 C116 C115 7(4) . . . . ?
C110 C111 C116 C115 -180(2) . . . . ?
C114 C115 C116 C111 -7(4) . . . . ?
C109 N14 C117 C123 -51(3) . . . . ?
C109 N14 C117 C118 73(3) . . . . ?
C109 N14 C117 C122 -170(3) . . . . ?
N14 C117 C118 C119 169.0(15) . . . . ?
C123 C117 C118 C119 -69.8(18) . . . . ?
C122 C117 C118 C119 52.8(17) . . . . ?
C117 C118 C119 C120 -51.5(18) . . . . ?
C118 C119 C120 C121 52.2(17) . . . . ?
C119 C120 C121 C122 -57.1(16) . . . . ?
C120 C121 C122 C117 59.7(16) . . . . ?
N14 C117 C122 C121 -172.5(13) . . . . ?
C123 C117 C122 C121 69.1(15) . . . . ?
C118 C117 C122 C121 -55.8(15) . . . . ?
N14 C117 C123 O22 130(3) . . . . ?
C118 C117 C123 O22 9(3) . . . . ?
C122 C117 C123 O22 -113(3) . . . . ?
N14 C117 C123 N15 -52(2) . . . . ?
C118 C117 C123 N15 -172.2(19) . . . . ?
C122 C117 C123 N15 66(2) . . . . ?
O22 C123 N15 C124 8(4) . . . . ?
C117 C123 N15 C124 -170.8(18) . . . . ?
C123 N15 C124 C129 -174(2) . . . . ?
C123 N15 C124 C125 67(3) . . . . ?
C123 N15 C124 C130 -61(2) . . . . ?
N15 C124 C125 C126 170.7(14) . . . . ?
C129 C124 C125 C126 50.1(18) . . . . ?
C130 C124 C125 C126 -64.6(15) . . . . ?
C124 C125 C126 C127 -51.6(18) . . . . ?
C125 C126 C127 C128 51.6(19) . . . . ?
C126 C127 C128 C129 -55(2) . . . . ?
C127 C128 C129 C124 57.0(19) . . . . ?
N15 C124 C129 C128 -174.1(17) . . . . ?
C125 C124 C129 C128 -52.0(18) . . . . ?
C130 C124 C129 C128 69.3(15) . . . . ?
N13 C103 C130 O23 132.0(8) . . . . ?
C104 C103 C130 O23 10.8(10) . . . . ?
C108 C103 C130 O23 -111.6(8) . . . . ?
N13 C103 C130 N16 -56.4(9) . . . . ?
C104 C103 C130 N16 -177.6(6) . . . . ?
C108 C103 C130 N16 60.0(8) . . . . ?
N15 C124 C130 O23 133.8(10) . . . . ?
C129 C124 C130 O23 -109.5(9) . . . . ?
C125 C124 C130 O23 8.0(13) . . . . ?
N15 C124 C130 N16 -40.9(12) . . . . ?
C129 C124 C130 N16 75.7(10) . . . . ?
C125 C124 C130 N16 -166.8(9) . . . . ?
O23 C130 N16 C131 1.6(7) . . . . ?
C103 C130 N16 C131 -170.2(5) . . . . ?
C124 C130 N16 C131 176.2(7) . . . . ?
C130 N16 C131 C135 68.7(5) . . . . ?
C130 N16 C131 C132 -173.9(4) . . . . ?
C130 N16 C131 C136 -54.9(5) . . . . ?
N16 C131 C132 C133 -173.5(4) . . . . ?
C135 C131 C132 C133 -54.5(5) . . . . ?
C136 C131 C132 C133 66.9(4) . . . . ?
C131 C132 C133 N17 58.3(5) . . . . ?
C132 C133 N17 C195 140.4(4) . . . . ?
C132 C133 N17 C188 140.4(4) . . . . ?
C132 C133 N17 C134 -55.2(5) . . . . ?
C195 N17 C134 C135 -146.8(4) . . . . ?
C188 N17 C134 C135 -146.8(4) . . . . ?
C133 N17 C134 C135 49.8(5) . . . . ?
N17 C134 C135 C131 -48.5(6) . . . . ?
N16 C131 C135 C134 168.6(4) . . . . ?
C132 C131 C135 C134 50.5(5) . . . . ?
C136 C131 C135 C134 -69.0(5) . . . . ?
N16 C131 C136 O24 128.7(4) . . . . ?
C135 C131 C136 O24 6.2(6) . . . . ?
C132 C131 C136 O24 -112.5(4) . . . . ?
N16 C131 C136 N18 -54.4(5) . . . . ?
C135 C131 C136 N18 -176.9(3) . . . . ?
C132 C131 C136 N18 64.4(4) . . . . ?
O24 C136 N18 C137 1.8(6) . . . . ?
C131 C136 N18 C137 -175.2(3) . . . . ?
C136 N18 C137 C142 67.6(5) . . . . ?
C136 N18 C137 C143 -54.7(4) . . . . ?
C136 N18 C137 C138 -172.9(3) . . . . ?
N18 C137 C138 C139 -67.2(4) . . . . ?
C142 C137 C138 C139 54.1(5) . . . . ?
C143 C137 C138 C139 173.6(3) . . . . ?
C137 C138 C139 C140 -55.6(5) . . . . ?
C138 C139 C140 C141 55.2(5) . . . . ?
C139 C140 C141 C142 -56.4(5) . . . . ?
C140 C141 C142 C137 57.9(5) . . . . ?
N18 C137 C142 C141 65.1(4) . . . . ?
C143 C137 C142 C141 -173.0(3) . . . . ?
C138 C137 C142 C141 -55.0(5) . . . . ?
N18 C137 C143 O25 133.8(4) . . . . ?
C142 C137 C143 O25 11.0(5) . . . . ?
C138 C137 C143 O25 -107.2(4) . . . . ?
N18 C137 C143 N19 -48.0(4) . . . . ?
C142 C137 C143 N19 -170.8(4) . . . . ?
C138 C137 C143 N19 71.0(5) . . . . ?
O25 C143 N19 C144 3.2(6) . . . . ?
C137 C143 N19 C144 -174.9(4) . . . . ?
C143 N19 C144 C145 -169.7(4) . . . . ?
C143 N19 C144 C150 -51.3(6) . . . . ?
C143 N19 C144 C149 70.8(5) . . . . ?
N19 C144 C145 C146 -174.0(4) . . . . ?
C150 C144 C145 C146 67.7(5) . . . . ?
C149 C144 C145 C146 -54.3(5) . . . . ?
C144 C145 C146 C147 60.4(6) . . . . ?
C145 C146 C147 C148 -58.4(6) . . . . ?
C146 C147 C148 C149 52.8(7) . . . . ?
C147 C148 C149 C144 -50.2(6) . . . . ?
N19 C144 C149 C148 169.3(4) . . . . ?
C145 C144 C149 C148 50.5(5) . . . . ?
C150 C144 C149 C148 -70.0(5) . . . . ?
N19 C144 C150 O26 130.0(4) . . . . ?
C145 C144 C150 O26 -112.1(5) . . . . ?
C149 C144 C150 O26 8.8(6) . . . . ?
N19 C144 C150 N21 -53.4(5) . . . . ?
C145 C144 C150 N21 64.6(5) . . . . ?
C149 C144 C150 N21 -174.6(4) . . . . ?
N19 C144 C150 N20 -53.4(5) . . . . ?
C145 C144 C150 N20 64.6(5) . . . . ?
C149 C144 C150 N20 -174.6(4) . . . . ?
O26 C150 N20 C151 5.0(7) . . . . ?
C144 C150 N20 C151 -171.7(5) . . . . ?
C150 N20 C151 C163 -58.2(8) . . . . ?
C150 N20 C151 C152 -173.9(6) . . . . ?
C150 N20 C151 C156 65.7(7) . . . . ?
N20 C151 C152 C153 -66.8(10) . . . . ?
C163 C151 C152 C153 174.8(8) . . . . ?
C156 C151 C152 C153 53.1(11) . . . . ?
C151 C152 C153 C154 -55.2(11) . . . . ?
C152 C153 C154 C155 55.8(10) . . . . ?
C153 C154 C155 C156 -56.8(10) . . . . ?
C154 C155 C156 C151 55.1(11) . . . . ?
N20 C151 C156 C155 66.7(9) . . . . ?
C163 C151 C156 C155 -169.9(7) . . . . ?
C152 C151 C156 C155 -51.4(11) . . . . ?
O26 C150 N21 C157 2.8(11) . . . . ?
C144 C150 N21 C157 -173.9(9) . . . . ?
C150 N21 C157 C158 -163.9(10) . . . . ?
C150 N21 C157 C162 69.3(15) . . . . ?
C150 N21 C157 C163 -45.5(14) . . . . ?
N21 C157 C158 C159 -76(2) . . . . ?
C162 C157 C158 C159 51(2) . . . . ?
C163 C157 C158 C159 167.4(15) . . . . ?
C157 C158 C159 C160 -47(2) . . . . ?
C158 C159 C160 C161 49(2) . . . . ?
C159 C160 C161 C162 -55(2) . . . . ?
C160 C161 C162 C157 56(2) . . . . ?
N21 C157 C162 C161 75.1(19) . . . . ?
C158 C157 C162 C161 -53(2) . . . . ?
C163 C157 C162 C161 -171.1(14) . . . . ?
N20 C151 C163 O27 142.9(5) . . . . ?
C152 C151 C163 O27 -101.3(7) . . . . ?
C156 C151 C163 O27 19.8(8) . . . . ?
N20 C151 C163 N22 -39.3(9) . . . . ?
C152 C151 C163 N22 76.6(7) . . . . ?
C156 C151 C163 N22 -162.3(6) . . . . ?
N21 C157 C163 O27 135.8(7) . . . . ?
C158 C157 C163 O27 -102.6(12) . . . . ?
C162 C157 C163 O27 17.4(14) . . . . ?
N21 C157 C163 N22 -54.3(13) . . . . ?
C158 C157 C163 N22 67.3(12) . . . . ?
C162 C157 C163 N22 -172.7(11) . . . . ?
O27 C163 N22 C164 3.8(6) . . . . ?
C151 C163 N22 C164 -174.1(5) . . . . ?
C157 C163 N22 C164 -166.6(7) . . . . ?
C163 N22 C164 C165 -179.0(3) . . . . ?
C163 N22 C164 C169 -59.7(5) . . . . ?
C163 N22 C164 C168 63.0(5) . . . . ?
N22 C164 C165 C166 -64.8(4) . . . . ?
C169 C164 C165 C166 173.8(3) . . . . ?
C168 C164 C165 C166 54.8(4) . . . . ?
C164 C165 C166 N23 -52.7(4) . . . . ?
C165 C166 N23 C201 -138.6(4) . . . . ?
C165 C166 N23 C194 -138.6(4) . . . . ?
C165 C166 N23 C167 51.9(5) . . . . ?
C201 N23 C167 C168 136.7(5) . . . . ?
C194 N23 C167 C168 136.7(5) . . . . ?
C166 N23 C167 C168 -54.6(5) . . . . ?
N23 C167 C168 C164 57.0(5) . . . . ?
N22 C164 C168 C167 61.8(4) . . . . ?
C165 C164 C168 C167 -56.6(5) . . . . ?
C169 C164 C168 C167 -174.5(4) . . . . ?
N22 C164 C169 O28 149.4(4) . . . . ?
C165 C164 C169 O28 -91.2(4) . . . . ?
C168 C164 C169 O28 26.5(5) . . . . ?
N22 C164 C169 N24 -35.5(5) . . . . ?
C165 C164 C169 N24 84.0(4) . . . . ?
C168 C164 C169 N24 -158.3(3) . . . . ?
O28 C169 N24 C170 1.9(6) . . . . ?
C164 C169 N24 C170 -173.1(3) . . . . ?
C169 N24 C170 C176 -76.2(14) . . . . ?
C169 N24 C170 C175 45.3(5) . . . . ?
C169 N24 C170 C171 164.5(4) . . . . ?
C169 N24 C170 C182 -83.2(12) . . . . ?
N24 C170 C171 C172 -65.2(4) . . . . ?
C176 C170 C171 C172 171.2(9) . . . . ?
C175 C170 C171 C172 57.0(5) . . . . ?
C182 C170 C171 C172 178.5(8) . . . . ?
C170 C171 C172 C173 -54.7(5) . . . . ?
C171 C172 C173 C174 52.9(5) . . . . ?
C172 C173 C174 C175 -55.0(5) . . . . ?
C173 C174 C175 C170 58.8(5) . . . . ?
N24 C170 C175 C174 59.8(4) . . . . ?
C176 C170 C175 C174 -174.1(13) . . . . ?
C171 C170 C175 C174 -58.8(4) . . . . ?
C182 C170 C175 C174 -173.9(11) . . . . ?
N24 C170 C176 O29 170(2) . . . . ?
C175 C170 C176 O29 45(3) . . . . ?
C171 C170 C176 O29 -71(3) . . . . ?
N24 C170 C176 N25 -16(3) . . . . ?
C175 C170 C176 N25 -141(2) . . . . ?
C171 C170 C176 N25 104(2) . . . . ?
O29 C176 N25 C177 13(4) . . . . ?
C170 C176 N25 C177 -161(2) . . . . ?
C176 N25 C177 C178 -174(2) . . . . ?
C176 N25 C177 C179 65(3) . . . . ?
C176 N25 C177 C180 -56(3) . . . . ?
N25 C177 C180 O30 139(2) . . . . ?
C178 C177 C180 O30 -102(3) . . . . ?
C179 C177 C180 O30 19(3) . . . . ?
N25 C177 C180 O31 -46(2) . . . . ?
C178 C177 C180 O31 74(2) . . . . ?
C179 C177 C180 O31 -166(2) . . . . ?
O30 C180 O31 C181 -3(4) . . . . ?
C177 C180 O31 C181 -178.4(18) . . . . ?
N24 C170 C182 O32 179.2(19) . . . . ?
C175 C170 C182 O32 51(3) . . . . ?
C171 C170 C182 O32 -66(2) . . . . ?
N24 C170 C182 N26 -4(3) . . . . ?
C175 C170 C182 N26 -131.6(19) . . . . ?
C171 C170 C182 N26 111(2) . . . . ?
O32 C182 N26 C183 11(4) . . . . ?
C170 C182 N26 C183 -165.8(18) . . . . ?
C182 N26 C183 C184 -169(2) . . . . ?
C182 N26 C183 C186 -50(2) . . . . ?
C182 N26 C183 C185 70(2) . . . . ?
N26 C183 C186 O33 142(2) . . . . ?
C184 C183 C186 O33 -99(2) . . . . ?
C185 C183 C186 O33 21(3) . . . . ?
N26 C183 C186 O34 -46(2) . . . . ?
C184 C183 C186 O34 73(2) . . . . ?
C185 C183 C186 O34 -167.5(19) . . . . ?
O33 C186 O34 C187 -1(4) . . . . ?
C183 C186 O34 C187 -173.1(19) . . . . ?
C133 N17 C188 O35 -3.7(7) . . . . ?
C134 N17 C188 O35 -166.5(4) . . . . ?
C133 N17 C188 C189 177.4(5) . . . . ?
C134 N17 C188 C189 14.7(7) . . . . ?
O35 C188 C189 C190 108.8(7) . . . . ?
N17 C188 C189 C190 -72.3(7) . . . . ?
C188 C189 C190 C191 -35.8(9) . . . . ?
C189 C190 C191 C192 179.1(6) . . . . ?
C190 C191 C192 C193 -175.1(5) . . . . ?
C191 C192 C193 C194 54.9(8) . . . . ?
C167 N23 C194 O36 175.5(5) . . . . ?
C166 N23 C194 O36 7.3(7) . . . . ?
C167 N23 C194 C193 -5.6(8) . . . . ?
C166 N23 C194 C193 -173.8(5) . . . . ?
C192 C193 C194 O36 -103.2(7) . . . . ?
C192 C193 C194 N23 77.9(7) . . . . ?
C133 N17 C195 O37 -3.7(7) . . . . ?
C134 N17 C195 O37 -166.5(4) . . . . ?
C133 N17 C195 C196 173.0(14) . . . . ?
C134 N17 C195 C196 10.2(15) . . . . ?
O37 C195 C196 C197 44(4) . . . . ?
N17 C195 C196 C197 -132(3) . . . . ?
C195 C196 C197 C198 51(4) . . . . ?
C196 C197 C198 C199 74(4) . . . . ?
C197 C198 C199 C200 -174(2) . . . . ?
C198 C199 C200 C201 77(4) . . . . ?
C167 N23 C201 O38 175.5(5) . . . . ?
C166 N23 C201 O38 7.3(7) . . . . ?
C167 N23 C201 C200 8.8(13) . . . . ?
C166 N23 C201 C200 -159.5(11) . . . . ?
C199 C200 C201 O38 -78(3) . . . . ?
C199 C200 C201 N23 88(3) . . . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.074


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitril/dichloromethane'
