# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_C97H85N5Zn
_database_code_depnum_ccdc_archive 'CCDC 1434349'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C79 H67 N5 Zn, 3(C6 H6)'
_chemical_formula_sum            'C97 H85 N5 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         1386.06

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8075(4)
_cell_length_b                   20.3411(7)
_cell_length_c                   27.8465(9)
_cell_angle_alpha                81.213(3)
_cell_angle_beta                 86.010(3)
_cell_angle_gamma                75.367(3)
_cell_volume                     7474.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.069
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928

_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'IuS microsource'
_diffrn_source_type              ?

_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer optics'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            80677
_diffrn_reflns_av_R_equivalents  0.1733
_diffrn_reflns_av_unetI/netI     0.2156
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         69.36
_diffrn_reflns_theta_full        55.00
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33

_refine_special_details          
;
;

_reflns_number_total             24937
_reflns_number_gt                10989
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.2144
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.011
_refine_ls_number_reflns         24937
_refine_ls_number_parameters     1919
_refine_ls_number_restraints     282
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2011.6.0.0'
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7595(4) 0.3607(3) 0.2580(2) 0.0242(15) Uani d . . . 1.0 . .
C C2 0.7344(4) 0.4338(3) 0.2500(3) 0.0300(17) Uani d . . . 1.0 . .
H H2 0.754 0.462 0.2226 0.036 Uiso calc U . R 1.0 . .
C C3 0.6767(4) 0.4557(3) 0.2892(3) 0.0298(17) Uani d . . . 1.0 . .
H H3 0.6471 0.502 0.2935 0.036 Uiso calc U . R 1.0 . .
C C4 0.6692(4) 0.3973(3) 0.3219(3) 0.0281(17) Uani d . . . 1.0 . .
C C5 0.6241(4) 0.3975(3) 0.3692(3) 0.0242(16) Uani d . . . 1.0 . .
C C6 0.6242(4) 0.3408(3) 0.4043(2) 0.0241(15) Uani d . . . 1.0 . .
C C7 0.5986(4) 0.3428(3) 0.4542(2) 0.0258(16) Uani d . . . 1.0 . .
H H7 0.5764 0.3831 0.4693 0.031 Uiso calc U . R 1.0 . .
C C8 0.6109(4) 0.2775(3) 0.4767(3) 0.0281(16) Uani d . . . 1.0 . .
H H8 0.5999 0.2635 0.5104 0.034 Uiso calc U . R 1.0 . .
C C9 0.6441(4) 0.2334(3) 0.4399(3) 0.0251(16) Uani d . . . 1.0 . .
C C10 0.6649(4) 0.1586(3) 0.4470(2) 0.0206(14) Uani d . . . 1.0 . .
C C11 0.6149(4) 0.1212(3) 0.4831(2) 0.0250(16) Uani d . . . 1.0 . .
C C12 0.5264(4) 0.1547(3) 0.5087(2) 0.0256(16) Uani d . . . 1.0 . .
H H12 0.4999 0.2027 0.5001 0.031 Uiso calc U . R 1.0 . .
C C13 0.4795(4) 0.1202(3) 0.5447(2) 0.0278(16) Uani d . . . 1.0 . .
H H13 0.4226 0.1453 0.561 0.033 Uiso calc U . R 1.0 . .
C C14 0.5118(4) 0.0480(3) 0.5593(2) 0.0245(15) Uani d . . . 1.0 . .
C C15 0.4650(5) 0.0123(3) 0.5951(2) 0.0317(17) Uani d . . . 1.0 . .
H H15 0.4095 0.0368 0.6126 0.038 Uiso calc U . R 1.0 . .
C C16 0.4953(5) -0.0579(3) 0.6066(3) 0.0330(17) Uani d . . . 1.0 . .
H H16 0.4616 -0.0813 0.6319 0.04 Uiso calc U . R 1.0 . .
C C17 0.5758(5) -0.0943(3) 0.5808(3) 0.0324(17) Uani d . . . 1.0 . .
H H17 0.5966 -0.1428 0.5885 0.039 Uiso calc U . R 1.0 . .
C C18 0.6266(4) -0.0607(3) 0.5438(3) 0.0278(16) Uani d . . . 1.0 . .
C C19 0.5943(4) 0.0121(3) 0.5321(2) 0.0252(15) Uani d . . . 1.0 . .
C C20 0.7078(4) -0.0968(3) 0.5157(3) 0.0294(16) Uani d . . . 1.0 . .
H H20 0.7288 -0.1454 0.5222 0.035 Uiso calc U . R 1.0 . .
C C21 0.7548(4) -0.0627(3) 0.4800(2) 0.0272(16) Uani d . . . 1.0 . .
H H21 0.8088 -0.0881 0.4622 0.033 Uiso calc U . R 1.0 . .
C C22 0.7266(4) 0.0098(3) 0.4681(2) 0.0263(16) Uani d . . . 1.0 . .
C C23 0.6451(4) 0.0474(3) 0.4945(2) 0.0243(15) Uani d . . . 1.0 . .
C C24 0.7738(4) 0.0461(3) 0.4302(3) 0.0279(17) Uani d . . . 1.0 . .
C C25 0.7422(4) 0.1192(3) 0.4184(2) 0.0250(16) Uani d . . . 1.0 . .
C C26 0.8596(4) 0.0854(3) 0.3657(2) 0.0245(16) Uani d . . . 1.0 . .
C C27 0.8496(4) 0.0264(3) 0.3962(2) 0.0264(16) Uani d . . . 1.0 . .
H H27 0.8877 -0.0191 0.3941 0.032 Uiso calc U . R 1.0 . .
C C28 0.9217(4) 0.0873(3) 0.3229(3) 0.0256(16) Uani d . . . 1.0 . .
C C29 0.9201(4) 0.1440(3) 0.2877(3) 0.0254(16) Uani d . . . 1.0 . .
C C30 0.9806(4) 0.1443(3) 0.2441(2) 0.0279(17) Uani d . . . 1.0 . .
H H30 1.0326 0.1071 0.2355 0.033 Uiso calc U . R 1.0 . .
C C31 0.9513(4) 0.2073(3) 0.2166(3) 0.0256(16) Uani d . . . 1.0 . .
C C32 0.9840(4) 0.2364(3) 0.1713(3) 0.0325(18) Uani d . . . 1.0 . .
C C33 1.0667(5) 0.2005(3) 0.1440(3) 0.0338(17) Uani d . . . 1.0 . .
H H33 1.1002 0.155 0.1567 0.041 Uiso calc U . R 1.0 . .
C C34 1.0986(5) 0.2288(4) 0.1011(3) 0.0409(19) Uani d . . . 1.0 . .
H H34 1.1545 0.2036 0.0842 0.049 Uiso calc U . R 1.0 . .
C C35 1.0493(5) 0.2964(4) 0.0808(3) 0.0374(18) Uani d . . . 1.0 . .
C C36 1.0812(6) 0.3293(4) 0.0363(3) 0.046(2) Uani d . . . 1.0 . .
H H36 1.1391 0.3064 0.0195 0.055 Uiso calc U . R 1.0 . .
C C37 1.0300(6) 0.3937(4) 0.0170(3) 0.051(2) Uani d . . . 1.0 . .
H H37 1.0542 0.4152 -0.0125 0.062 Uiso calc U . R 1.0 . .
C C38 0.9433(6) 0.4279(4) 0.0396(3) 0.046(2) Uani d . . . 1.0 . .
H H38 0.9073 0.4719 0.0252 0.055 Uiso calc U . R 1.0 . .
C C39 0.9095(5) 0.3972(3) 0.0837(3) 0.0369(18) Uani d . . . 1.0 . .
C C40 0.9615(5) 0.3324(3) 0.1053(3) 0.0322(17) Uani d . . . 1.0 . .
C C41 0.8157(5) 0.4275(3) 0.1068(3) 0.0390(19) Uani d . . . 1.0 . .
H H41 0.773 0.468 0.0908 0.047 Uiso calc U . R 1.0 . .
C C42 0.7877(5) 0.3996(3) 0.1507(3) 0.0354(18) Uani d . . . 1.0 . .
H H42 0.7251 0.4211 0.1645 0.043 Uiso calc U . R 1.0 . .
C C43 0.8464(5) 0.3396(3) 0.1776(3) 0.0308(17) Uani d . . . 1.0 . .
C C44 0.9306(5) 0.3019(3) 0.1513(3) 0.0292(16) Uani d . . . 1.0 . .
C C45 0.8226(4) 0.3153(3) 0.2266(3) 0.0274(16) Uani d . . . 1.0 . .
C C46 0.8713(4) 0.2468(3) 0.2449(3) 0.0263(16) Uani d . . . 1.0 . .
C C47 0.9942(4) 0.0221(3) 0.3128(2) 0.0254(16) Uani d . . . 1.0 . .
C C48 1.0742(4) -0.0104(3) 0.3430(2) 0.0242(15) Uani d . . . 1.0 . .
H H48 1.0783 0.0058 0.3728 0.029 Uiso calc U . R 1.0 . .
C C49 1.1480(4) -0.0659(3) 0.3301(2) 0.0250(15) Uani d . . . 1.0 . .
C C50 1.1390(4) -0.0886(3) 0.2857(2) 0.0292(16) Uani d . . . 1.0 . .
H H50 1.1898 -0.1257 0.276 0.035 Uiso calc U . R 1.0 . .
C C51 1.0599(4) -0.0593(3) 0.2557(3) 0.0283(16) Uani d . . . 1.0 . .
C C52 0.9865(4) -0.0044(3) 0.2700(2) 0.0272(16) Uani d . . . 1.0 . .
H H52 0.93 0.0154 0.2504 0.033 Uiso calc U . R 1.0 . .
C C53 1.2392(4) -0.1008(3) 0.3606(3) 0.0343(18) Uani d . . . 1.0 . .
C C54 1.2345(6) -0.0730(4) 0.4085(3) 0.064(3) Uani d . . . 1.0 . .
H H54A 1.2387 -0.025 0.4021 0.095 Uiso calc U . R 1.0 . .
H H54B 1.2906 -0.1002 0.4283 0.095 Uiso calc U . R 1.0 . .
H H54C 1.1712 -0.0757 0.4259 0.095 Uiso calc U . R 1.0 . .
C C55 1.2496(5) -0.1781(3) 0.3723(3) 0.0416(19) Uani d . . . 1.0 . .
H H55A 1.2617 -0.1986 0.3421 0.062 Uiso calc U . R 1.0 . .
H H55B 1.1878 -0.1867 0.3886 0.062 Uiso calc U . R 1.0 . .
H H55C 1.306 -0.1987 0.3938 0.062 Uiso calc U . R 1.0 . .
C C56 1.3334(5) -0.0883(4) 0.3318(4) 0.076(3) Uani d . . . 1.0 . .
H H56A 1.3382 -0.1059 0.3007 0.114 Uiso calc U . R 1.0 . .
H H56B 1.3929 -0.1119 0.3505 0.114 Uiso calc U . R 1.0 . .
H H56C 1.3294 -0.0389 0.3259 0.114 Uiso calc U . R 1.0 . .
C C57 1.0518(5) -0.0822(3) 0.2065(3) 0.0365(18) Uani d . . . 1.0 . .
C C58 1.1344(5) -0.1455(3) 0.1973(3) 0.054(2) Uani d . . . 1.0 . .
H H58A 1.1235 -0.1597 0.1665 0.08 Uiso calc U . R 1.0 . .
H H58B 1.133 -0.1829 0.2239 0.08 Uiso calc U . R 1.0 . .
H H58C 1.1997 -0.1343 0.1958 0.08 Uiso calc U . R 1.0 . .
C C59 1.0590(5) -0.0240(4) 0.1660(3) 0.049(2) Uani d . . . 1.0 . .
H H59A 1.047 -0.0366 0.1348 0.074 Uiso calc U . R 1.0 . .
H H59B 1.1259 -0.0155 0.1651 0.074 Uiso calc U . R 1.0 . .
H H59C 1.0086 0.0177 0.1721 0.074 Uiso calc U . R 1.0 . .
C C60 0.9499(5) -0.0999(4) 0.2045(3) 0.052(2) Uani d . . . 1.0 . .
H H60A 0.8957 -0.0594 0.2089 0.079 Uiso calc U . R 1.0 . .
H H60B 0.9449 -0.1373 0.2305 0.079 Uiso calc U . R 1.0 . .
H H60C 0.9445 -0.1141 0.173 0.079 Uiso calc U . R 1.0 . .
C C61 0.5732(4) 0.4665(3) 0.3832(2) 0.0249(15) Uani d . . . 1.0 . .
C C62 0.4725(4) 0.4795(3) 0.3973(2) 0.0298(17) Uani d . . . 1.0 . .
H H62 0.4383 0.4442 0.3986 0.036 Uiso calc U . R 1.0 . .
C C63 0.4201(4) 0.5433(3) 0.4097(2) 0.0259(15) Uani d . . . 1.0 . .
C C64 0.4729(4) 0.5933(3) 0.4067(2) 0.0302(17) Uani d . . . 1.0 . .
H H64 0.4386 0.637 0.415 0.036 Uiso calc U . R 1.0 . .
C C65 0.5735(4) 0.5830(3) 0.3924(2) 0.0283(16) Uani d . . . 1.0 . .
C C66 0.6225(4) 0.5178(3) 0.3816(2) 0.0266(16) Uani d . . . 1.0 . .
H H66 0.6918 0.5086 0.3728 0.032 Uiso calc U . R 1.0 . .
C C67 0.3107(4) 0.5538(3) 0.4263(3) 0.0326(18) Uani d . . . 1.0 . .
C C68 0.2511(5) 0.5318(3) 0.3892(3) 0.048(2) Uani d . . . 1.0 . .
H H68A 0.2559 0.5592 0.3574 0.071 Uiso calc U . R 1.0 . .
H H68B 0.1807 0.539 0.4002 0.071 Uiso calc U . R 1.0 . .
H H68C 0.279 0.4831 0.3865 0.071 Uiso calc U . R 1.0 . .
C C69 0.3047(5) 0.5089(3) 0.4750(3) 0.046(2) Uani d . . . 1.0 . .
H H69A 0.3351 0.4608 0.4714 0.069 Uiso calc U . R 1.0 . .
H H69B 0.2343 0.5141 0.4857 0.069 Uiso calc U . R 1.0 . .
H H69C 0.3406 0.523 0.4992 0.069 Uiso calc U . R 1.0 . .
C C70 0.2602(5) 0.6281(3) 0.4322(3) 0.043(2) Uani d . . . 1.0 . .
H H70A 0.2658 0.6576 0.4014 0.064 Uiso calc U . R 1.0 . .
H H70B 0.293 0.6422 0.4576 0.064 Uiso calc U . R 1.0 . .
H H70C 0.1893 0.6321 0.4414 0.064 Uiso calc U . R 1.0 . .
C C71 0.6288(5) 0.6405(3) 0.3850(3) 0.0312(17) Uani d . . . 1.0 . .
C C72 0.6546(6) 0.6561(4) 0.3299(3) 0.059(2) Uani d . . . 1.0 . .
H H72A 0.6998 0.6153 0.3189 0.088 Uiso calc U . R 1.0 . .
H H72B 0.6872 0.6943 0.3243 0.088 Uiso calc U . R 1.0 . .
H H72C 0.5929 0.6686 0.3116 0.088 Uiso calc U . R 1.0 . .
C C73 0.7273(5) 0.6170(3) 0.4113(3) 0.046(2) Uani d . . . 1.0 . .
H H73A 0.7671 0.5745 0.4004 0.07 Uiso calc U . R 1.0 . .
H H73B 0.7136 0.6088 0.4465 0.07 Uiso calc U . R 1.0 . .
H H73C 0.7646 0.6526 0.4041 0.07 Uiso calc U . R 1.0 . .
C C74 0.5677(5) 0.7065(3) 0.4015(3) 0.060(3) Uani d . . . 1.0 . .
H H74A 0.6064 0.7414 0.3954 0.09 Uiso calc U . R 1.0 . .
H H74B 0.5513 0.6983 0.4364 0.09 Uiso calc U . R 1.0 . .
H H74C 0.5057 0.7226 0.3835 0.09 Uiso calc U . R 1.0 . .
C C75 0.5297(4) 0.2195(3) 0.3175(2) 0.0275(16) Uani d . . . 1.0 . .
H H75 0.5107 0.2492 0.3415 0.033 Uiso calc U . R 1.0 . .
C C76 0.4568(5) 0.1959(3) 0.2992(2) 0.0310(17) Uani d . . . 1.0 . .
H H76 0.3891 0.2085 0.3106 0.037 Uiso calc U . R 1.0 . .
C C77 0.4848(5) 0.1531(3) 0.2636(3) 0.0376(19) Uani d . . . 1.0 . .
H H77 0.4368 0.1352 0.2504 0.045 Uiso calc U . R 1.0 . .
C C78 0.5840(5) 0.1371(3) 0.2479(3) 0.040(2) Uani d . . . 1.0 . .
H H78 0.6049 0.1082 0.2234 0.048 Uiso calc U . R 1.0 . .
C C79 0.6524(5) 0.1630(3) 0.2678(3) 0.0331(18) Uani d . . . 1.0 . .
H H79 0.7201 0.1525 0.2562 0.04 Uiso calc U . R 1.0 . .
C C80 0.3440(4) 0.2777(3) 0.0664(3) 0.0309(17) Uani d . . . 1.0 . .
C C81 0.3757(5) 0.2272(3) 0.0337(3) 0.0360(18) Uani d . . . 1.0 . .
H H81 0.3907 0.2366 -0.0001 0.043 Uiso calc U . R 1.0 . .
C C82 0.3805(5) 0.1648(3) 0.0589(3) 0.0369(19) Uani d . . . 1.0 . .
H H82 0.3995 0.1223 0.0464 0.044 Uiso calc U . R 1.0 . .
C C83 0.3515(4) 0.1743(3) 0.1086(3) 0.0332(18) Uani d . . . 1.0 . .
C C84 0.3432(4) 0.1232(3) 0.1464(3) 0.0290(17) Uani d . . . 1.0 . .
C C85 0.2953(4) 0.1319(3) 0.1916(3) 0.0283(17) Uani d . . . 1.0 . .
C C86 0.2741(4) 0.0782(3) 0.2252(3) 0.0309(17) Uani d . . . 1.0 . .
H H86 0.2948 0.0307 0.2222 0.037 Uiso calc U . R 1.0 . .
C C87 0.2188(4) 0.1058(3) 0.2627(3) 0.0304(17) Uani d . . . 1.0 . .
H H87 0.1925 0.0817 0.2904 0.036 Uiso calc U . R 1.0 . .
C C88 0.2081(4) 0.1783(3) 0.2525(2) 0.0245(15) Uani d . . . 1.0 . .
C C89 0.1462(4) 0.2294(3) 0.2805(2) 0.0239(16) Uani d . . . 1.0 . .
C C90 0.1152(4) 0.2110(3) 0.3292(2) 0.0254(15) Uani d . . . 1.0 . .
C C91 0.1637(5) 0.1491(3) 0.3592(3) 0.0293(16) Uani d . . . 1.0 . .
H H91 0.2255 0.1225 0.3478 0.035 Uiso calc U . R 1.0 . .
C C92 0.1250(5) 0.1269(3) 0.4029(3) 0.0384(19) Uani d . . . 1.0 . .
H H92 0.1573 0.084 0.4205 0.046 Uiso calc U . R 1.0 . .
C C93 0.0341(5) 0.1686(4) 0.4229(3) 0.0392(19) Uani d . . . 1.0 . .
C C94 -0.0071(6) 0.1434(4) 0.4678(3) 0.050(2) Uani d . . . 1.0 . .
H H94 0.0208 0.0986 0.484 0.06 Uiso calc U . R 1.0 . .
C C95 -0.0913(6) 0.1876(5) 0.4875(3) 0.052(2) Uani d . . . 1.0 . .
H H95 -0.1227 0.1711 0.5167 0.063 Uiso calc U . R 1.0 . .
C C96 -0.1287(5) 0.2524(4) 0.4661(3) 0.049(2) Uani d . . . 1.0 . .
H H96 -0.1831 0.2814 0.4814 0.058 Uiso calc U . R 1.0 . .
C C97 -0.0877(5) 0.2781(4) 0.4209(3) 0.0370(18) Uani d . . . 1.0 . .
C C98 -0.0066(5) 0.2336(4) 0.3990(3) 0.0348(18) Uani d . . . 1.0 . .
C C99 -0.1257(5) 0.3444(4) 0.3980(3) 0.039(2) Uani d . . . 1.0 . .
H H99 -0.1774 0.3748 0.4138 0.047 Uiso calc U . R 1.0 . .
C C100 -0.0900(4) 0.3664(3) 0.3532(3) 0.0338(18) Uani d . . . 1.0 . .
H H100 -0.1179 0.4115 0.3376 0.041 Uiso calc U . R 1.0 . .
C C101 -0.0107(4) 0.3218(3) 0.3295(3) 0.0279(17) Uani d . . . 1.0 . .
C C102 0.0316(5) 0.2566(3) 0.3524(3) 0.0335(18) Uani d . . . 1.0 . .
C C103 0.0272(4) 0.3446(3) 0.2823(2) 0.0230(15) Uani d . . . 1.0 . .
C C104 0.1050(4) 0.2971(3) 0.2588(3) 0.0245(16) Uani d . . . 1.0 . .
C C105 0.0049(4) 0.4047(3) 0.2515(2) 0.0276(17) Uani d . . . 1.0 . .
H H105 -0.0451 0.4446 0.2572 0.033 Uiso calc U . R 1.0 . .
C C106 0.0686(4) 0.3976(3) 0.2097(2) 0.0229(15) Uani d . . . 1.0 . .
C C107 0.0757(4) 0.4495(3) 0.1717(3) 0.0274(16) Uani d . . . 1.0 . .
C C108 0.1408(5) 0.4426(3) 0.1307(3) 0.0342(18) Uani d . . . 1.0 . .
C C109 0.1572(5) 0.4971(3) 0.0957(3) 0.0363(19) Uani d . . . 1.0 . .
H H109 0.1225 0.5441 0.0941 0.044 Uiso calc U . R 1.0 . .
C C110 0.2334(5) 0.4694(4) 0.0641(3) 0.0349(18) Uani d . . . 1.0 . .
C C111 0.2860(5) 0.4984(3) 0.0245(3) 0.0323(17) Uani d . . . 1.0 . .
C C112 0.2668(5) 0.5690(4) 0.0092(3) 0.0421(19) Uani d . . . 1.0 . .
H H112 0.2146 0.5988 0.0251 0.051 Uiso calc U . R 1.0 . .
C C113 0.3212(5) 0.5966(4) -0.0284(3) 0.0416(19) Uani d . . . 1.0 . .
H H113 0.3063 0.6448 -0.0381 0.05 Uiso calc U . R 1.0 . .
C C114 0.4002(5) 0.5523(4) -0.0527(3) 0.0379(18) Uani d . . . 1.0 . .
C C115 0.4572(5) 0.5804(4) -0.0908(3) 0.044(2) Uani d . . . 1.0 . .
H H115 0.4419 0.6285 -0.1011 0.052 Uiso calc U . R 1.0 . .
C C116 0.5355(5) 0.5371(4) -0.1133(3) 0.047(2) Uani d . . . 1.0 . .
H H116 0.5729 0.5559 -0.1393 0.057 Uiso calc U . R 1.0 . .
C C117 0.5596(5) 0.4678(4) -0.0984(3) 0.0376(18) Uani d . . . 1.0 . .
H H117 0.6148 0.4391 -0.1135 0.045 Uiso calc U . R 1.0 . .
C C118 0.5031(5) 0.4389(3) -0.0609(3) 0.0359(18) Uani d . . . 1.0 . .
C C119 0.4217(5) 0.4823(3) -0.0376(3) 0.0352(18) Uani d . . . 1.0 . .
C C120 0.5288(5) 0.3676(3) -0.0417(3) 0.0391(19) Uani d . . . 1.0 . .
H H120 0.5857 0.3385 -0.0553 0.047 Uiso calc U . R 1.0 . .
C C121 0.4758(5) 0.3399(3) -0.0052(3) 0.0343(17) Uani d . . . 1.0 . .
H H121 0.4969 0.2923 0.0063 0.041 Uiso calc U . R 1.0 . .
C C122 0.3872(5) 0.3810(3) 0.0171(3) 0.0325(17) Uani d . . . 1.0 . .
C C123 0.3652(5) 0.4531(3) 0.0016(3) 0.0329(17) Uani d . . . 1.0 . .
C C124 0.3326(4) 0.3510(3) 0.0549(2) 0.0263(15) Uani d . . . 1.0 . .
C C125 0.2591(5) 0.3971(3) 0.0799(3) 0.0330(17) Uani d . . . 1.0 . .
C C126 0.3903(5) 0.0494(3) 0.1398(3) 0.0373(19) Uani d . . . 1.0 . .
C C127 0.3586(5) 0.0183(3) 0.1046(3) 0.042(2) Uani d . . . 1.0 . .
H H127 0.3057 0.0436 0.0841 0.05 Uiso calc U . R 1.0 . .
C C128 0.4050(6) -0.0512(4) 0.0993(3) 0.052(2) Uani d . . . 1.0 . .
C C129 0.4816(6) -0.0855(4) 0.1309(3) 0.065(3) Uani d . . . 1.0 . .
H H129 0.513 -0.1321 0.1282 0.077 Uiso calc U . R 1.0 . .
C C130 0.5143(5) -0.0555(4) 0.1657(3) 0.059(3) Uani d . . . 1.0 . .
C C131 0.4687(5) 0.0125(3) 0.1691(3) 0.047(2) Uani d . . . 1.0 . .
H H131 0.4917 0.0346 0.1921 0.056 Uiso calc U . R 1.0 . .
C C132 0.3703(6) -0.0819(4) 0.0595(3) 0.061(3) Uani d . . . 1.0 . .
C C133 0.2604(6) -0.0804(5) 0.0672(3) 0.079(3) Uani d . . . 1.0 . .
H H13A 0.2206 -0.0328 0.062 0.118 Uiso calc U . R 1.0 . .
H H13B 0.248 -0.1012 0.1004 0.118 Uiso calc U . R 1.0 . .
H H13C 0.2411 -0.1063 0.044 0.118 Uiso calc U . R 1.0 . .
C C134 0.3854(8) -0.0419(5) 0.0094(3) 0.096(4) Uani d . . . 1.0 . .
H H13D 0.3611 -0.0622 -0.0156 0.144 Uiso calc U . R 1.0 . .
H H13E 0.4568 -0.0441 0.0032 0.144 Uiso calc U . R 1.0 . .
H H13F 0.348 0.0061 0.0086 0.144 Uiso calc U . R 1.0 . .
C C135 0.4293(6) -0.1577(4) 0.0588(4) 0.092(4) Uani d . . . 1.0 . .
H H13G 0.4082 -0.1753 0.0315 0.138 Uiso calc U . R 1.0 . .
H H13H 0.4157 -0.1854 0.0893 0.138 Uiso calc U . R 1.0 . .
H H13I 0.5012 -0.1601 0.0552 0.138 Uiso calc U . R 1.0 . .
C C136 0.5972(6) -0.0977(4) 0.1996(4) 0.067(3) Uani d . . . 1.0 . .
C C137 0.6938(6) -0.1185(4) 0.1686(4) 0.088(3) Uani d U . . 1.0 . .
H H13J 0.6806 -0.1416 0.1422 0.132 Uiso calc U . R 1.0 . .
H H13K 0.7459 -0.1498 0.189 0.132 Uiso calc U . R 1.0 . .
H H13L 0.7165 -0.0774 0.1548 0.132 Uiso calc U . R 1.0 . .
C C138 0.5674(7) -0.1623(5) 0.2249(4) 0.087(3) Uani d U . . 1.0 . .
H H13M 0.5529 -0.188 0.2004 0.131 Uiso calc U . R 1.0 . .
H H13N 0.5077 -0.1491 0.2458 0.131 Uiso calc U . R 1.0 . .
H H13O 0.6226 -0.191 0.2447 0.131 Uiso calc U . R 1.0 . .
C C139 0.6172(8) -0.0590(5) 0.2391(4) 0.103(4) Uani d U . . 1.0 . .
H H13P 0.6348 -0.0166 0.2241 0.154 Uiso calc U . R 1.0 . .
H H13Q 0.6727 -0.0878 0.2587 0.154 Uiso calc U . R 1.0 . .
H H13R 0.557 -0.0478 0.2601 0.154 Uiso calc U . R 1.0 . .
C C140 0.0125(4) 0.5185(3) 0.1787(2) 0.0289(16) Uani d . . . 1.0 . .
C C141 0.0340(5) 0.5503(3) 0.2154(3) 0.0370(19) Uani d . . . 1.0 . .
H H141 0.0921 0.5294 0.2337 0.044 Uiso calc U . R 1.0 . .
C C142 -0.0270(6) 0.6123(3) 0.2266(3) 0.045(2) Uani d . . . 1.0 . .
C C143 -0.1106(5) 0.6414(3) 0.1992(3) 0.045(2) Uani d . . . 1.0 . .
H H143 -0.1534 0.6835 0.2064 0.054 Uiso calc U . R 1.0 . .
C C144 -0.1343(5) 0.6112(3) 0.1613(3) 0.0355(18) Uani d . . . 1.0 . .
C C145 -0.0717(4) 0.5497(3) 0.1512(3) 0.0371(19) Uani d . . . 1.0 . .
H H145 -0.0862 0.5287 0.1252 0.044 Uiso calc U . R 1.0 . .
C C146 -0.0030(6) 0.6440(4) 0.2699(3) 0.052(2) Uani d . . . 1.0 . .
C C147 0.1021(7) 0.6563(4) 0.2620(3) 0.078(3) Uani d . . . 1.0 . .
H H14A 0.1056 0.6867 0.2314 0.117 Uiso calc U . R 1.0 . .
H H14B 0.1512 0.6124 0.2607 0.117 Uiso calc U . R 1.0 . .
H H14C 0.1167 0.6778 0.289 0.117 Uiso calc U . R 1.0 . .
C C148 -0.0078(7) 0.5955(4) 0.3167(3) 0.074(3) Uani d . . . 1.0 . .
H H14D 0.0389 0.551 0.314 0.11 Uiso calc U . R 1.0 . .
H H14E -0.076 0.5894 0.3224 0.11 Uiso calc U . R 1.0 . .
H H14F 0.0106 0.6149 0.3439 0.11 Uiso calc U . R 1.0 . .
C C149 -0.0777(8) 0.7124(4) 0.2756(4) 0.094(4) Uani d . . . 1.0 . .
H H14G -0.0761 0.7449 0.246 0.141 Uiso calc U . R 1.0 . .
H H14H -0.0597 0.7309 0.3033 0.141 Uiso calc U . R 1.0 . .
H H14I -0.1453 0.705 0.2813 0.141 Uiso calc U . R 1.0 . .
C C150 -0.2299(5) 0.6445(4) 0.1326(3) 0.055(2) Uani d . . . 1.0 . .
C C151 -0.3135(9) 0.6008(8) 0.1522(5) 0.069(4) Uani d . P D 0.586(7) A 1
H H15A -0.3761 0.6216 0.1352 0.103 Uiso calc U P R 0.586(7) A 1
H H15B -0.326 0.6014 0.1872 0.103 Uiso calc U P R 0.586(7) A 1
H H15C -0.2884 0.5532 0.1459 0.103 Uiso calc U P R 0.586(7) A 1
C C152 -0.2738(13) 0.7159(7) 0.1325(7) 0.084(6) Uani d . P D 0.586(7) A 1
H H15D -0.2861 0.7257 0.166 0.126 Uiso calc U P R 0.586(7) A 1
H H15E -0.3373 0.7287 0.1157 0.126 Uiso calc U P R 0.586(7) A 1
H H15F -0.2281 0.7424 0.1157 0.126 Uiso calc U P R 0.586(7) A 1
C C153 -0.2168(10) 0.6320(7) 0.0777(5) 0.050(4) Uani d . P D 0.586(7) A 1
H H15G -0.2813 0.6497 0.0619 0.076 Uiso calc U P R 0.586(7) A 1
H H15H -0.1932 0.5827 0.0762 0.076 Uiso calc U P R 0.586(7) A 1
H H15J -0.1679 0.6558 0.061 0.076 Uiso calc U P R 0.586(7) A 1
C C1' -0.3127(13) 0.6694(12) 0.1731(7) 0.069(4) Uani d . P D 0.414(7) A 2
H H1'A -0.2942 0.7046 0.1884 0.103 Uiso calc U P R 0.414(7) A 2
H H1'B -0.317 0.6303 0.1978 0.103 Uiso calc U P R 0.414(7) A 2
H H1'C -0.3777 0.6886 0.158 0.103 Uiso calc U P R 0.414(7) A 2
C C2' -0.2098(17) 0.7150(10) 0.1044(9) 0.084(6) Uani d . P D 0.414(7) A 2
H H2'A -0.1537 0.7048 0.0809 0.126 Uiso calc U P R 0.414(7) A 2
H H2'B -0.1935 0.7416 0.1279 0.126 Uiso calc U P R 0.414(7) A 2
H H2'C -0.2699 0.7416 0.0872 0.126 Uiso calc U P R 0.414(7) A 2
C C3' -0.2616(15) 0.6098(10) 0.1011(8) 0.050(4) Uani d . P D 0.414(7) A 2
H H3'1 -0.2657 0.5645 0.1177 0.076 Uiso calc U P R 0.414(7) A 2
H H3'2 -0.2141 0.6045 0.0733 0.076 Uiso calc U P R 0.414(7) A 2
H H3'3 -0.3279 0.6356 0.0896 0.076 Uiso calc U P R 0.414(7) A 2
C C154 0.4586(4) 0.3014(3) 0.1890(2) 0.0264(16) Uani d . . . 1.0 . .
H H154 0.4781 0.2669 0.1683 0.032 Uiso calc U . R 1.0 . .
C C155 0.5315(5) 0.3256(3) 0.2066(3) 0.0320(17) Uani d . . . 1.0 . .
H H155 0.5999 0.3076 0.1983 0.038 Uiso calc U . R 1.0 . .
C C156 0.5057(5) 0.3755(3) 0.2362(3) 0.0350(18) Uani d . . . 1.0 . .
H H156 0.5552 0.3933 0.2482 0.042 Uiso calc U . R 1.0 . .
C C157 0.4055(5) 0.3993(3) 0.2479(3) 0.0354(18) Uani d . . . 1.0 . .
H H157 0.3846 0.4335 0.2687 0.042 Uiso calc U . R 1.0 . .
C C158 0.3364(4) 0.3730(3) 0.2291(2) 0.0301(17) Uani d . . . 1.0 . .
H H158 0.2675 0.3899 0.2372 0.036 Uiso calc U . R 1.0 . .
C C159 0.1889(6) 0.8571(4) 0.8638(4) 0.089(3) Uani d U . D 1.0 . .
H H159 0.1257 0.8619 0.8503 0.107 Uiso calc U . R 1.0 . .
C C160 0.2454(5) 0.7923(4) 0.8824(3) 0.071(3) Uani d U . D 1.0 . .
H H160 0.2197 0.7531 0.883 0.086 Uiso calc U . R 1.0 . .
C C161 0.3398(5) 0.7854(3) 0.9003(3) 0.060(2) Uani d U . D 1.0 . .
H H161 0.3785 0.7411 0.9126 0.072 Uiso calc U . R 1.0 . .
C C162 0.3782(5) 0.8425(3) 0.9004(3) 0.057(2) Uani d U . D 1.0 . .
H H162 0.4431 0.8373 0.9121 0.068 Uiso calc U . R 1.0 . .
C C163 0.3199(5) 0.9072(4) 0.8830(3) 0.071(3) Uani d U . D 1.0 . .
H H163 0.3447 0.9466 0.8834 0.086 Uiso calc U . R 1.0 . .
C C164 0.2255(6) 0.9147(4) 0.8649(4) 0.096(3) Uani d U . D 1.0 . .
H H164 0.1861 0.9591 0.8534 0.115 Uiso calc U . R 1.0 . .
C C165 0.5763(6) 0.3448(4) 0.8124(3) 0.063(2) Uani d . . D 1.0 . .
H H165 0.5621 0.3478 0.8459 0.075 Uiso calc U . R 1.0 . .
C C166 0.6171(6) 0.2824(4) 0.7973(3) 0.067(3) Uani d . . D 1.0 . .
H H166 0.6319 0.242 0.8204 0.08 Uiso calc U . R 1.0 . .
C C167 0.6365(6) 0.2787(4) 0.7488(3) 0.066(3) Uani d . . D 1.0 . .
H H167 0.6639 0.2352 0.7384 0.08 Uiso calc U . R 1.0 . .
C C168 0.6168(6) 0.3367(4) 0.7148(3) 0.066(3) Uani d . . D 1.0 . .
H H168 0.6318 0.3334 0.6813 0.079 Uiso calc U . R 1.0 . .
C C169 0.5751(6) 0.3999(4) 0.7298(3) 0.063(3) Uani d . . D 1.0 . .
H H169 0.5601 0.4403 0.7068 0.076 Uiso calc U . R 1.0 . .
C C170 0.5559(7) 0.4032(5) 0.7787(4) 0.076(3) Uani d . . D 1.0 . .
H H170 0.528 0.4465 0.7893 0.091 Uiso calc U . R 1.0 . .
C C171 0.6793(5) 0.6708(3) 0.6294(3) 0.0424(19) Uani d . . D 1.0 . .
H H171 0.6417 0.6704 0.6593 0.051 Uiso calc U . R 1.0 . .
C C172 0.6300(5) 0.6875(3) 0.5868(2) 0.0349(18) Uani d . . D 1.0 . .
H H172 0.5588 0.7 0.5871 0.042 Uiso calc U . R 1.0 . .
C C173 0.6834(5) 0.6861(4) 0.5440(3) 0.054(2) Uani d . . D 1.0 . .
H H173 0.6501 0.6965 0.514 0.065 Uiso calc U . R 1.0 . .
C C174 0.7872(5) 0.6694(4) 0.5445(3) 0.062(2) Uani d . . D 1.0 . .
H H174 0.8246 0.6685 0.5145 0.075 Uiso calc U . R 1.0 . .
C C175 0.8374(5) 0.6540(4) 0.5877(3) 0.047(2) Uani d . . D 1.0 . .
H H175 0.9085 0.6435 0.5878 0.057 Uiso calc U . R 1.0 . .
C C176 0.7813(5) 0.6546(4) 0.6300(3) 0.050(2) Uani d . . D 1.0 . .
H H176 0.8137 0.6435 0.6603 0.061 Uiso calc U . R 1.0 . .
C C177 0.8038(5) 0.7850(4) 0.4187(3) 0.053(2) Uani d . . D 1.0 . .
H H177 0.7564 0.7658 0.4387 0.064 Uiso calc U . R 1.0 . .
C C178 0.7753(5) 0.8278(4) 0.3760(3) 0.047(2) Uani d . . D 1.0 . .
H H178 0.7082 0.8371 0.3659 0.056 Uiso calc U . R 1.0 . .
C C179 0.8434(5) 0.8570(4) 0.3481(3) 0.052(2) Uani d . . D 1.0 . .
H H179 0.8228 0.8878 0.3193 0.063 Uiso calc U . R 1.0 . .
C C180 0.9404(6) 0.8422(4) 0.3614(3) 0.054(2) Uani d . . D 1.0 . .
H H180 0.9876 0.8618 0.3416 0.065 Uiso calc U . R 1.0 . .
C C181 0.9699(6) 0.7985(4) 0.4036(3) 0.063(3) Uani d . . D 1.0 . .
H H181 1.0375 0.788 0.413 0.075 Uiso calc U . R 1.0 . .
C C182 0.9010(6) 0.7705(4) 0.4317(3) 0.065(3) Uani d . . D 1.0 . .
H H182 0.9214 0.7404 0.4608 0.078 Uiso calc U . R 1.0 . .
C C183 1.0183(6) 0.5610(6) 0.5095(4) 0.072(3) Uani d . . . 1.0 . .
H H183 1.0312 0.6028 0.5153 0.087 Uiso calc U . R 1.0 . .
C C184 0.9878(6) 0.5548(5) 0.4634(4) 0.069(3) Uani d . . . 1.0 . .
H H184 0.979 0.5931 0.4384 0.083 Uiso calc U . R 1.0 . .
C C185 0.9706(6) 0.4941(6) 0.4539(4) 0.075(3) Uani d . . . 1.0 . .
H H185 0.9514 0.4903 0.4226 0.09 Uiso calc U . R 1.0 . .
C C186 0.0835(8) 0.6939(5) 0.1055(4) 0.099(4) Uani d . . D 1.0 . .
H H186 0.0459 0.6732 0.1306 0.118 Uiso calc U . R 1.0 . .
C C187 0.0503(8) 0.7101(6) 0.0585(5) 0.102(4) Uani d . . D 1.0 . .
H H187 -0.0082 0.6979 0.0508 0.123 Uiso calc U . R 1.0 . .
C C188 0.1016(9) 0.7443(6) 0.0223(4) 0.100(4) Uani d . . D 1.0 . .
H H188 0.0757 0.7581 -0.0094 0.12 Uiso calc U . R 1.0 . .
C C189 0.1888(8) 0.7578(5) 0.0324(4) 0.085(3) Uani d . . D 1.0 . .
H H189 0.2263 0.7788 0.0075 0.103 Uiso calc U . R 1.0 . .
C C190 0.2224(7) 0.7404(4) 0.0798(4) 0.076(3) Uani d . . D 1.0 . .
H H190 0.2819 0.7513 0.0876 0.091 Uiso calc U . R 1.0 . .
C C191 0.1700(7) 0.7076(4) 0.1154(3) 0.071(3) Uani d . . D 1.0 . .
H H191 0.1949 0.6946 0.1473 0.086 Uiso calc U . R 1.0 . .
C C192 -0.043(2) 0.9507(12) 0.0319(9) 0.208(13) Uani d U P D 0.5 . .
H H192 -0.0144 0.9815 0.0452 0.249 Uiso calc U P R 0.5 . .
C C193 -0.0084(14) 0.9306(10) -0.0119(8) 0.121(8) Uani d U P D 0.5 . .
H H193 0.049 0.9412 -0.029 0.145 Uiso calc U P R 0.5 . .
C C194 -0.0667(16) 0.8926(10) -0.0288(7) 0.129(8) Uani d U P D 0.5 . .
H H194 -0.0451 0.8759 -0.0587 0.155 Uiso calc U P R 0.5 . .
C C195 -0.1527(15) 0.8766(10) -0.0069(8) 0.112(7) Uani d U P D 0.5 . .
H H195 -0.1933 0.8567 -0.0236 0.134 Uiso calc U P R 0.5 . .
C C196 -0.177(2) 0.8905(15) 0.0402(9) 0.207(13) Uani d U P D 0.5 . .
H H196 -0.2301 0.8764 0.0594 0.248 Uiso calc U P R 0.5 . .
C C197 -0.118(2) 0.9267(16) 0.0563(9) 0.243(15) Uani d U P D 0.5 . .
H H197 -0.1305 0.9361 0.0888 0.292 Uiso calc U P R 0.5 . .
N N1 0.7206(4) 0.3390(2) 0.3017(2) 0.0244(13) Uani d . . . 1.0 . .
N N2 0.6546(3) 0.2720(2) 0.3968(2) 0.0228(12) Uani d . . . 1.0 . .
N N3 0.7931(4) 0.1440(2) 0.37974(19) 0.0254(13) Uani d . . . 1.0 . .
N N4 0.8548(3) 0.2085(2) 0.2872(2) 0.0228(12) Uani d . . . 1.0 . .
N N5 0.6263(3) 0.2026(2) 0.30297(19) 0.0243(13) Uani d . . . 1.0 . .
N N6 0.3282(4) 0.2442(3) 0.11083(19) 0.0252(13) Uani d . . . 1.0 . .
N N7 0.2538(3) 0.1946(2) 0.2089(2) 0.0254(13) Uani d . . . 1.0 . .
N N8 0.1286(3) 0.3303(2) 0.2149(2) 0.0224(13) Uani d . . . 1.0 . .
N N9 0.2036(4) 0.3811(3) 0.1205(2) 0.0294(14) Uani d . . . 1.0 . .
N N10 0.3620(3) 0.3246(2) 0.19987(19) 0.0228(12) Uani d . . . 1.0 . .
Zn Zn1 0.73758(6) 0.23694(4) 0.33608(3) 0.0252(2) Uani d . . . 1.0 . .
Zn Zn2 0.24753(6) 0.29095(4) 0.16876(3) 0.0263(2) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.353(8) ?
C1 C2 . 1.424(8) ?
C1 C45 . 1.454(8) ?
C2 C3 . 1.369(8) ?
C2 H2 . 0.95 ?
C3 C4 . 1.403(9) ?
C3 H3 . 0.95 ?
C4 N1 . 1.398(7) ?
C4 C5 . 1.416(9) ?
C5 C6 . 1.393(8) ?
C5 C61 . 1.499(7) ?
C6 N2 . 1.400(6) ?
C6 C7 . 1.412(8) ?
C7 C8 . 1.354(8) ?
C7 H7 . 0.95 ?
C8 C9 . 1.442(8) ?
C8 H8 . 0.95 ?
C9 N2 . 1.349(8) ?
C9 C10 . 1.460(7) ?
C10 C11 . 1.416(8) ?
C10 C25 . 1.434(8) ?
C11 C12 . 1.439(8) ?
C11 C23 . 1.443(7) ?
C12 C13 . 1.357(8) ?
C12 H12 . 0.95 ?
C13 C14 . 1.426(8) ?
C13 H13 . 0.95 ?
C14 C15 . 1.365(8) ?
C14 C19 . 1.427(8) ?
C15 C16 . 1.376(8) ?
C15 H15 . 0.95 ?
C16 C17 . 1.391(8) ?
C16 H16 . 0.95 ?
C17 C18 . 1.396(9) ?
C17 H17 . 0.95 ?
C18 C19 . 1.426(8) ?
C18 C20 . 1.430(8) ?
C19 C23 . 1.423(8) ?
C20 C21 . 1.348(8) ?
C20 H20 . 0.95 ?
C21 C22 . 1.420(8) ?
C21 H21 . 0.95 ?
C22 C24 . 1.412(9) ?
C22 C23 . 1.418(8) ?
C24 C27 . 1.385(8) ?
C24 C25 . 1.432(8) ?
C25 N3 . 1.348(8) ?
C26 C27 . 1.393(8) ?
C26 N3 . 1.398(7) ?
C26 C28 . 1.419(8) ?
C27 H27 . 0.95 ?
C28 C29 . 1.392(8) ?
C28 C47 . 1.499(7) ?
C29 N4 . 1.390(7) ?
C29 C30 . 1.425(8) ?
C30 C31 . 1.368(8) ?
C30 H30 . 0.95 ?
C31 C32 . 1.405(9) ?
C31 C46 . 1.452(8) ?
C32 C44 . 1.400(8) ?
C32 C33 . 1.430(9) ?
C33 C34 . 1.341(9) ?
C33 H33 . 0.95 ?
C34 C35 . 1.419(9) ?
C34 H34 . 0.95 ?
C35 C36 . 1.415(10) ?
C35 C40 . 1.435(9) ?
C36 C37 . 1.368(9) ?
C36 H36 . 0.95 ?
C37 C38 . 1.386(10) ?
C37 H37 . 0.95 ?
C38 C39 . 1.395(10) ?
C38 H38 . 0.95 ?
C39 C40 . 1.399(9) ?
C39 C41 . 1.441(10) ?
C40 C44 . 1.422(9) ?
C41 C42 . 1.339(9) ?
C41 H41 . 0.95 ?
C42 C43 . 1.419(9) ?
C42 H42 . 0.95 ?
C43 C45 . 1.423(9) ?
C43 C44 . 1.441(9) ?
C45 C46 . 1.418(8) ?
C46 N4 . 1.348(8) ?
C47 C48 . 1.398(8) ?
C47 C52 . 1.401(8) ?
C48 C49 . 1.391(7) ?
C48 H48 . 0.95 ?
C49 C50 . 1.408(8) ?
C49 C53 . 1.524(8) ?
C50 C51 . 1.375(8) ?
C50 H50 . 0.95 ?
C51 C52 . 1.393(7) ?
C51 C57 . 1.533(8) ?
C52 H52 . 0.95 ?
C53 C54 . 1.518(9) ?
C53 C55 . 1.528(8) ?
C53 C56 . 1.537(9) ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 C59 . 1.522(9) ?
C57 C58 . 1.530(8) ?
C57 C60 . 1.544(9) ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 C66 . 1.376(7) ?
C61 C62 . 1.389(8) ?
C62 C63 . 1.398(7) ?
C62 H62 . 0.95 ?
C63 C64 . 1.382(7) ?
C63 C67 . 1.521(8) ?
C64 C65 . 1.390(8) ?
C64 H64 . 0.95 ?
C65 C66 . 1.395(7) ?
C65 C71 . 1.533(8) ?
C66 H66 . 0.95 ?
C67 C70 . 1.524(8) ?
C67 C69 . 1.524(9) ?
C67 C68 . 1.547(8) ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 C74 . 1.513(8) ?
C71 C73 . 1.522(8) ?
C71 C72 . 1.555(10) ?
C72 H72A . 0.98 ?
C72 H72B . 0.98 ?
C72 H72C . 0.98 ?
C73 H73A . 0.98 ?
C73 H73B . 0.98 ?
C73 H73C . 0.98 ?
C74 H74A . 0.98 ?
C74 H74B . 0.98 ?
C74 H74C . 0.98 ?
C75 N5 . 1.339(7) ?
C75 C76 . 1.376(7) ?
C75 H75 . 0.95 ?
C76 C77 . 1.388(8) ?
C76 H76 . 0.95 ?
C77 C78 . 1.381(9) ?
C77 H77 . 0.95 ?
C78 C79 . 1.376(7) ?
C78 H78 . 0.95 ?
C79 N5 . 1.334(7) ?
C79 H79 . 0.95 ?
C80 N6 . 1.349(8) ?
C80 C81 . 1.442(8) ?
C80 C124 . 1.447(8) ?
C81 C82 . 1.342(9) ?
C81 H81 . 0.95 ?
C82 C83 . 1.441(9) ?
C82 H82 . 0.95 ?
C83 C84 . 1.383(9) ?
C83 N6 . 1.387(7) ?
C84 C85 . 1.394(9) ?
C84 C126 . 1.512(8) ?
C85 N7 . 1.402(7) ?
C85 C86 . 1.402(9) ?
C86 C87 . 1.358(8) ?
C86 H86 . 0.95 ?
C87 C88 . 1.431(8) ?
C87 H87 . 0.95 ?
C88 N7 . 1.365(8) ?
C88 C89 . 1.456(8) ?
C89 C104 . 1.409(8) ?
C89 C90 . 1.418(9) ?
C90 C91 . 1.436(8) ?
C90 C102 . 1.464(8) ?
C91 C92 . 1.355(9) ?
C91 H91 . 0.95 ?
C92 C93 . 1.454(9) ?
C92 H92 . 0.95 ?
C93 C98 . 1.384(9) ?
C93 C94 . 1.414(10) ?
C94 C95 . 1.413(10) ?
C94 H94 . 0.95 ?
C95 C96 . 1.349(10) ?
C95 H95 . 0.95 ?
C96 C97 . 1.424(10) ?
C96 H96 . 0.95 ?
C97 C99 . 1.387(9) ?
C97 C98 . 1.417(9) ?
C98 C102 . 1.423(9) ?
C99 C100 . 1.363(9) ?
C99 H99 . 0.95 ?
C100 C101 . 1.427(8) ?
C100 H100 . 0.95 ?
C101 C102 . 1.382(9) ?
C101 C103 . 1.435(9) ?
C103 C105 . 1.360(8) ?
C103 C104 . 1.443(7) ?
C104 N8 . 1.365(8) ?
C105 C106 . 1.412(8) ?
C105 H105 . 0.95 ?
C106 C107 . 1.393(8) ?
C106 N8 . 1.403(7) ?
C107 C108 . 1.404(9) ?
C107 C140 . 1.487(8) ?
C108 N9 . 1.388(7) ?
C108 C109 . 1.414(9) ?
C109 C110 . 1.386(9) ?
C109 H109 . 0.95 ?
C110 C111 . 1.414(9) ?
C110 C125 . 1.431(9) ?
C111 C112 . 1.395(8) ?
C111 C123 . 1.423(8) ?
C112 C113 . 1.378(9) ?
C112 H112 . 0.95 ?
C113 C114 . 1.431(9) ?
C113 H113 . 0.95 ?
C114 C119 . 1.383(9) ?
C114 C115 . 1.414(9) ?
C115 C116 . 1.387(9) ?
C115 H115 . 0.95 ?
C116 C117 . 1.369(9) ?
C116 H116 . 0.95 ?
C117 C118 . 1.406(9) ?
C117 H117 . 0.95 ?
C118 C119 . 1.427(9) ?
C118 C120 . 1.428(9) ?
C119 C123 . 1.439(9) ?
C120 C121 . 1.348(9) ?
C120 H120 . 0.95 ?
C121 C122 . 1.455(8) ?
C121 H121 . 0.95 ?
C122 C124 . 1.406(9) ?
C122 C123 . 1.424(8) ?
C124 C125 . 1.420(8) ?
C125 N9 . 1.364(8) ?
C126 C131 . 1.388(9) ?
C126 C127 . 1.394(8) ?
C127 C128 . 1.422(9) ?
C127 H127 . 0.95 ?
C128 C129 . 1.396(11) ?
C128 C132 . 1.511(10) ?
C129 C130 . 1.378(10) ?
C129 H129 . 0.95 ?
C130 C131 . 1.381(8) ?
C130 C136 . 1.531(11) ?
C131 H131 . 0.95 ?
C132 C133 . 1.511(10) ?
C132 C134 . 1.533(12) ?
C132 C135 . 1.554(10) ?
C133 H13A . 0.98 ?
C133 H13B . 0.98 ?
C133 H13C . 0.98 ?
C134 H13D . 0.98 ?
C134 H13E . 0.98 ?
C134 H13F . 0.98 ?
C135 H13G . 0.98 ?
C135 H13H . 0.98 ?
C135 H13I . 0.98 ?
C136 C139 . 1.525(11) ?
C136 C138 . 1.530(11) ?
C136 C137 . 1.540(11) ?
C137 H13J . 0.98 ?
C137 H13K . 0.98 ?
C137 H13L . 0.98 ?
C138 H13M . 0.98 ?
C138 H13N . 0.98 ?
C138 H13O . 0.98 ?
C139 H13P . 0.98 ?
C139 H13Q . 0.98 ?
C139 H13R . 0.98 ?
C140 C141 . 1.376(8) ?
C140 C145 . 1.395(8) ?
C141 C142 . 1.395(8) ?
C141 H141 . 0.95 ?
C142 C143 . 1.379(9) ?
C142 C146 . 1.541(9) ?
C143 C144 . 1.395(9) ?
C143 H143 . 0.95 ?
C144 C145 . 1.385(8) ?
C144 C150 . 1.541(9) ?
C145 H145 . 0.95 ?
C146 C148 . 1.519(11) ?
C146 C147 . 1.529(11) ?
C146 C149 . 1.531(10) ?
C147 H14A . 0.98 ?
C147 H14B . 0.98 ?
C147 H14C . 0.98 ?
C148 H14D . 0.98 ?
C148 H14E . 0.98 ?
C148 H14F . 0.98 ?
C149 H14G . 0.98 ?
C149 H14H . 0.98 ?
C149 H14I . 0.98 ?
C150 C3' . 1.363(17) ?
C150 C152 . 1.424(13) ?
C150 C153 . 1.577(15) ?
C150 C1' . 1.593(18) ?
C150 C2' . 1.60(2) ?
C150 C151 . 1.645(15) ?
C151 H15A . 0.98 ?
C151 H15B . 0.98 ?
C151 H15C . 0.98 ?
C152 H15D . 0.98 ?
C152 H15E . 0.98 ?
C152 H15F . 0.98 ?
C153 H15G . 0.98 ?
C153 H15H . 0.98 ?
C153 H15J . 0.98 ?
C1' H1'A . 0.98 ?
C1' H1'B . 0.98 ?
C1' H1'C . 0.98 ?
C2' H2'A . 0.98 ?
C2' H2'B . 0.98 ?
C2' H2'C . 0.98 ?
C3' H3'1 . 0.98 ?
C3' H3'2 . 0.98 ?
C3' H3'3 . 0.98 ?
C154 N10 . 1.329(7) ?
C154 C155 . 1.375(7) ?
C154 H154 . 0.95 ?
C155 C156 . 1.366(8) ?
C155 H155 . 0.95 ?
C156 C157 . 1.379(8) ?
C156 H156 . 0.95 ?
C157 C158 . 1.374(7) ?
C157 H157 . 0.95 ?
C158 N10 . 1.336(7) ?
C158 H158 . 0.95 ?
C159 C160 . 1.3935(10) ?
C159 C164 . 1.3936(10) ?
C159 H159 . 0.95 ?
C160 C161 . 1.3934(10) ?
C160 H160 . 0.95 ?
C161 C162 . 1.3932(10) ?
C161 H161 . 0.95 ?
C162 C163 . 1.3934(10) ?
C162 H162 . 0.95 ?
C163 C164 . 1.3935(10) ?
C163 H163 . 0.95 ?
C164 H164 . 0.95 ?
C165 C166 . 1.367(8) ?
C165 C170 . 1.379(9) ?
C165 H165 . 0.95 ?
C166 C167 . 1.368(9) ?
C166 H166 . 0.95 ?
C167 C168 . 1.377(9) ?
C167 H167 . 0.95 ?
C168 C169 . 1.384(9) ?
C168 H168 . 0.95 ?
C169 C170 . 1.376(9) ?
C169 H169 . 0.95 ?
C170 H170 . 0.95 ?
C171 C172 . 1.364(8) ?
C171 C176 . 1.365(8) ?
C171 H171 . 0.95 ?
C172 C173 . 1.358(8) ?
C172 H172 . 0.95 ?
C173 C174 . 1.387(8) ?
C173 H173 . 0.95 ?
C174 C175 . 1.385(8) ?
C174 H174 . 0.95 ?
C175 C176 . 1.365(8) ?
C175 H175 . 0.95 ?
C176 H176 . 0.95 ?
C177 C182 . 1.362(8) ?
C177 C178 . 1.379(9) ?
C177 H177 . 0.95 ?
C178 C179 . 1.372(8) ?
C178 H178 . 0.95 ?
C179 C180 . 1.360(8) ?
C179 H179 . 0.95 ?
C180 C181 . 1.378(9) ?
C180 H180 . 0.95 ?
C181 C182 . 1.371(9) ?
C181 H181 . 0.95 ?
C182 H182 . 0.95 ?
C183 C185 2_766 1.380(12) ?
C183 C184 . 1.411(12) ?
C183 H183 . 0.95 ?
C184 C185 . 1.381(12) ?
C184 H184 . 0.95 ?
C185 C183 2_766 1.380(12) ?
C185 H185 . 0.95 ?
C186 C191 . 1.348(9) ?
C186 C187 . 1.382(11) ?
C186 H186 . 0.95 ?
C187 C188 . 1.391(11) ?
C187 H187 . 0.95 ?
C188 C189 . 1.357(10) ?
C188 H188 . 0.95 ?
C189 C190 . 1.394(10) ?
C189 H189 . 0.95 ?
C190 C191 . 1.375(9) ?
C190 H190 . 0.95 ?
C191 H191 . 0.95 ?
C192 C197 . 1.348(14) ?
C192 C193 . 1.361(14) ?
C192 H192 . 0.95 ?
C193 C194 . 1.394(14) ?
C193 H193 . 0.95 ?
C194 C195 . 1.386(14) ?
C194 H194 . 0.95 ?
C195 C196 . 1.384(14) ?
C195 H195 . 0.95 ?
C196 C197 . 1.373(15) ?
C196 H196 . 0.95 ?
C197 H197 . 0.95 ?
N1 Zn1 . 2.111(5) ?
N2 Zn1 . 2.090(5) ?
N3 Zn1 . 2.082(5) ?
N4 Zn1 . 2.066(5) ?
N5 Zn1 . 2.153(4) ?
N6 Zn2 . 2.105(5) ?
N7 Zn2 . 2.087(5) ?
N8 Zn2 . 2.084(4) ?
N9 Zn2 . 2.082(6) ?
N10 Zn2 . 2.152(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 109.2(5) ?
N1 C1 C45 . . 124.1(6) ?
C2 C1 C45 . . 126.5(6) ?
C3 C2 C1 . . 107.2(6) ?
C3 C2 H2 . . 126.4 ?
C1 C2 H2 . . 126.4 ?
C2 C3 C4 . . 107.6(5) ?
C2 C3 H3 . . 126.2 ?
C4 C3 H3 . . 126.2 ?
N1 C4 C3 . . 108.6(6) ?
N1 C4 C5 . . 125.5(6) ?
C3 C4 C5 . . 125.7(5) ?
C6 C5 C4 . . 127.1(5) ?
C6 C5 C61 . . 116.7(6) ?
C4 C5 C61 . . 116.2(6) ?
C5 C6 N2 . . 125.9(6) ?
C5 C6 C7 . . 125.7(5) ?
N2 C6 C7 . . 108.3(6) ?
C8 C7 C6 . . 108.3(5) ?
C8 C7 H7 . . 125.9 ?
C6 C7 H7 . . 125.9 ?
C7 C8 C9 . . 106.8(6) ?
C7 C8 H8 . . 126.6 ?
C9 C8 H8 . . 126.6 ?
N2 C9 C8 . . 109.3(5) ?
N2 C9 C10 . . 124.2(6) ?
C8 C9 C10 . . 126.5(6) ?
C11 C10 C25 . . 116.6(5) ?
C11 C10 C9 . . 122.9(5) ?
C25 C10 C9 . . 120.4(6) ?
C10 C11 C12 . . 121.3(5) ?
C10 C11 C23 . . 122.6(5) ?
C12 C11 C23 . . 116.0(6) ?
C13 C12 C11 . . 122.2(6) ?
C13 C12 H12 . . 118.9 ?
C11 C12 H12 . . 118.9 ?
C12 C13 C14 . . 123.1(6) ?
C12 C13 H13 . . 118.5 ?
C14 C13 H13 . . 118.5 ?
C15 C14 C13 . . 123.9(6) ?
C15 C14 C19 . . 119.7(6) ?
C13 C14 C19 . . 116.2(6) ?
C14 C15 C16 . . 122.3(6) ?
C14 C15 H15 . . 118.8 ?
C16 C15 H15 . . 118.8 ?
C15 C16 C17 . . 119.3(7) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C16 C17 C18 . . 121.1(6) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
C17 C18 C19 . . 119.1(6) ?
C17 C18 C20 . . 122.4(6) ?
C19 C18 C20 . . 118.4(6) ?
C23 C19 C18 . . 120.1(6) ?
C23 C19 C14 . . 121.5(6) ?
C18 C19 C14 . . 118.5(6) ?
C21 C20 C18 . . 120.8(6) ?
C21 C20 H20 . . 119.6 ?
C18 C20 H20 . . 119.6 ?
C20 C21 C22 . . 122.4(6) ?
C20 C21 H21 . . 118.8 ?
C22 C21 H21 . . 118.8 ?
C24 C22 C23 . . 118.4(6) ?
C24 C22 C21 . . 123.0(6) ?
C23 C22 C21 . . 118.5(6) ?
C22 C23 C19 . . 119.8(6) ?
C22 C23 C11 . . 119.6(6) ?
C19 C23 C11 . . 120.6(5) ?
C27 C24 C22 . . 133.8(6) ?
C27 C24 C25 . . 104.5(6) ?
C22 C24 C25 . . 121.7(6) ?
N3 C25 C24 . . 112.9(5) ?
N3 C25 C10 . . 126.4(6) ?
C24 C25 C10 . . 120.7(6) ?
C27 C26 N3 . . 111.3(6) ?
C27 C26 C28 . . 125.7(5) ?
N3 C26 C28 . . 122.8(6) ?
C24 C27 C26 . . 107.5(5) ?
C24 C27 H27 . . 126.3 ?
C26 C27 H27 . . 126.3 ?
C29 C28 C26 . . 126.3(5) ?
C29 C28 C47 . . 115.3(6) ?
C26 C28 C47 . . 118.3(6) ?
N4 C29 C28 . . 126.0(6) ?
N4 C29 C30 . . 108.2(6) ?
C28 C29 C30 . . 125.6(5) ?
C31 C30 C29 . . 108.5(5) ?
C31 C30 H30 . . 125.7 ?
C29 C30 H30 . . 125.7 ?
C30 C31 C32 . . 133.4(6) ?
C30 C31 C46 . . 105.5(6) ?
C32 C31 C46 . . 121.0(6) ?
C44 C32 C31 . . 118.5(6) ?
C44 C32 C33 . . 118.9(7) ?
C31 C32 C33 . . 122.4(6) ?
C34 C33 C32 . . 122.3(7) ?
C34 C33 H33 . . 118.8 ?
C32 C33 H33 . . 118.8 ?
C33 C34 C35 . . 120.2(7) ?
C33 C34 H34 . . 119.9 ?
C35 C34 H34 . . 119.9 ?
C36 C35 C34 . . 122.6(7) ?
C36 C35 C40 . . 118.0(7) ?
C34 C35 C40 . . 119.3(7) ?
C37 C36 C35 . . 121.2(8) ?
C37 C36 H36 . . 119.4 ?
C35 C36 H36 . . 119.4 ?
C36 C37 C38 . . 121.1(8) ?
C36 C37 H37 . . 119.4 ?
C38 C37 H37 . . 119.4 ?
C37 C38 C39 . . 119.5(7) ?
C37 C38 H38 . . 120.2 ?
C39 C38 H38 . . 120.2 ?
C38 C39 C40 . . 121.1(7) ?
C38 C39 C41 . . 122.0(7) ?
C40 C39 C41 . . 116.7(7) ?
C39 C40 C44 . . 121.7(7) ?
C39 C40 C35 . . 119.1(7) ?
C44 C40 C35 . . 119.2(6) ?
C42 C41 C39 . . 121.0(7) ?
C42 C41 H41 . . 119.5 ?
C39 C41 H41 . . 119.5 ?
C41 C42 C43 . . 123.7(7) ?
C41 C42 H42 . . 118.1 ?
C43 C42 H42 . . 118.1 ?
C42 C43 C45 . . 123.3(6) ?
C42 C43 C44 . . 115.6(7) ?
C45 C43 C44 . . 121.1(6) ?
C32 C44 C40 . . 119.8(6) ?
C32 C44 C43 . . 120.6(7) ?
C40 C44 C43 . . 119.5(6) ?
C46 C45 C43 . . 117.1(6) ?
C46 C45 C1 . . 121.1(7) ?
C43 C45 C1 . . 121.4(6) ?
N4 C46 C45 . . 129.6(6) ?
N4 C46 C31 . . 110.1(5) ?
C45 C46 C31 . . 120.4(7) ?
C48 C47 C52 . . 118.7(5) ?
C48 C47 C28 . . 121.7(5) ?
C52 C47 C28 . . 119.3(5) ?
C49 C48 C47 . . 121.3(6) ?
C49 C48 H48 . . 119.4 ?
C47 C48 H48 . . 119.4 ?
C48 C49 C50 . . 117.6(6) ?
C48 C49 C53 . . 123.2(6) ?
C50 C49 C53 . . 119.2(5) ?
C51 C50 C49 . . 122.8(6) ?
C51 C50 H50 . . 118.6 ?
C49 C50 H50 . . 118.6 ?
C50 C51 C52 . . 118.1(6) ?
C50 C51 C57 . . 122.9(5) ?
C52 C51 C57 . . 118.9(5) ?
C51 C52 C47 . . 121.3(6) ?
C51 C52 H52 . . 119.3 ?
C47 C52 H52 . . 119.3 ?
C54 C53 C49 . . 112.4(5) ?
C54 C53 C55 . . 107.6(6) ?
C49 C53 C55 . . 111.3(5) ?
C54 C53 C56 . . 107.9(6) ?
C49 C53 C56 . . 108.7(6) ?
C55 C53 C56 . . 108.8(6) ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C53 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C53 C55 H55A . . 109.5 ?
C53 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C53 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C53 C56 H56A . . 109.5 ?
C53 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C53 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C59 C57 C58 . . 108.3(6) ?
C59 C57 C51 . . 109.2(5) ?
C58 C57 C51 . . 112.7(6) ?
C59 C57 C60 . . 109.1(6) ?
C58 C57 C60 . . 108.0(5) ?
C51 C57 C60 . . 109.4(6) ?
C57 C58 H58A . . 109.5 ?
C57 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C57 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C57 C59 H59A . . 109.5 ?
C57 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C57 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C57 C60 H60A . . 109.5 ?
C57 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C57 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C66 C61 C62 . . 119.0(5) ?
C66 C61 C5 . . 122.1(5) ?
C62 C61 C5 . . 118.9(5) ?
C61 C62 C63 . . 121.7(5) ?
C61 C62 H62 . . 119.2 ?
C63 C62 H62 . . 119.2 ?
C64 C63 C62 . . 116.9(5) ?
C64 C63 C67 . . 123.8(5) ?
C62 C63 C67 . . 119.2(5) ?
C63 C64 C65 . . 123.6(5) ?
C63 C64 H64 . . 118.2 ?
C65 C64 H64 . . 118.2 ?
C64 C65 C66 . . 116.9(5) ?
C64 C65 C71 . . 123.1(5) ?
C66 C65 C71 . . 119.9(5) ?
C61 C66 C65 . . 121.9(6) ?
C61 C66 H66 . . 119.1 ?
C65 C66 H66 . . 119.1 ?
C63 C67 C70 . . 113.1(5) ?
C63 C67 C69 . . 108.6(6) ?
C70 C67 C69 . . 108.8(6) ?
C63 C67 C68 . . 110.1(5) ?
C70 C67 C68 . . 107.7(5) ?
C69 C67 C68 . . 108.4(6) ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C67 C70 H70A . . 109.5 ?
C67 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C67 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C74 C71 C73 . . 109.6(5) ?
C74 C71 C65 . . 113.3(5) ?
C73 C71 C65 . . 110.2(5) ?
C74 C71 C72 . . 107.8(6) ?
C73 C71 C72 . . 107.4(6) ?
C65 C71 C72 . . 108.4(5) ?
C71 C72 H72A . . 109.5 ?
C71 C72 H72B . . 109.5 ?
H72A C72 H72B . . 109.5 ?
C71 C72 H72C . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 109.5 ?
C71 C73 H73A . . 109.5 ?
C71 C73 H73B . . 109.5 ?
H73A C73 H73B . . 109.5 ?
C71 C73 H73C . . 109.5 ?
H73A C73 H73C . . 109.5 ?
H73B C73 H73C . . 109.5 ?
C71 C74 H74A . . 109.5 ?
C71 C74 H74B . . 109.5 ?
H74A C74 H74B . . 109.5 ?
C71 C74 H74C . . 109.5 ?
H74A C74 H74C . . 109.5 ?
H74B C74 H74C . . 109.5 ?
N5 C75 C76 . . 123.2(6) ?
N5 C75 H75 . . 118.4 ?
C76 C75 H75 . . 118.4 ?
C75 C76 C77 . . 118.2(6) ?
C75 C76 H76 . . 120.9 ?
C77 C76 H76 . . 120.9 ?
C78 C77 C76 . . 118.5(6) ?
C78 C77 H77 . . 120.8 ?
C76 C77 H77 . . 120.8 ?
C79 C78 C77 . . 119.8(6) ?
C79 C78 H78 . . 120.1 ?
C77 C78 H78 . . 120.1 ?
N5 C79 C78 . . 121.9(6) ?
N5 C79 H79 . . 119.1 ?
C78 C79 H79 . . 119.1 ?
N6 C80 C81 . . 107.7(6) ?
N6 C80 C124 . . 125.2(6) ?
C81 C80 C124 . . 127.1(7) ?
C82 C81 C80 . . 108.6(7) ?
C82 C81 H81 . . 125.7 ?
C80 C81 H81 . . 125.7 ?
C81 C82 C83 . . 107.1(6) ?
C81 C82 H82 . . 126.4 ?
C83 C82 H82 . . 126.4 ?
C84 C83 N6 . . 126.3(6) ?
C84 C83 C82 . . 126.1(6) ?
N6 C83 C82 . . 107.5(6) ?
C83 C84 C85 . . 126.9(6) ?
C83 C84 C126 . . 118.6(6) ?
C85 C84 C126 . . 114.6(6) ?
C84 C85 N7 . . 126.3(6) ?
C84 C85 C86 . . 124.0(5) ?
N7 C85 C86 . . 109.5(6) ?
C87 C86 C85 . . 108.1(5) ?
C87 C86 H86 . . 126.0 ?
C85 C86 H86 . . 126.0 ?
C86 C87 C88 . . 106.6(6) ?
C86 C87 H87 . . 126.7 ?
C88 C87 H87 . . 126.7 ?
N7 C88 C87 . . 110.2(5) ?
N7 C88 C89 . . 123.5(6) ?
C87 C88 C89 . . 125.8(6) ?
C104 C89 C90 . . 116.8(6) ?
C104 C89 C88 . . 121.5(6) ?
C90 C89 C88 . . 121.2(6) ?
C89 C90 C91 . . 123.3(6) ?
C89 C90 C102 . . 120.7(6) ?
C91 C90 C102 . . 116.0(6) ?
C92 C91 C90 . . 122.8(6) ?
C92 C91 H91 . . 118.6 ?
C90 C91 H91 . . 118.6 ?
C91 C92 C93 . . 120.1(7) ?
C91 C92 H92 . . 120.0 ?
C93 C92 H92 . . 120.0 ?
C98 C93 C94 . . 121.6(7) ?
C98 C93 C92 . . 119.1(7) ?
C94 C93 C92 . . 119.2(7) ?
C95 C94 C93 . . 117.2(8) ?
C95 C94 H94 . . 121.4 ?
C93 C94 H94 . . 121.4 ?
C96 C95 C94 . . 122.1(8) ?
C96 C95 H95 . . 118.9 ?
C94 C95 H95 . . 118.9 ?
C95 C96 C97 . . 120.9(7) ?
C95 C96 H96 . . 119.5 ?
C97 C96 H96 . . 119.5 ?
C99 C97 C98 . . 120.0(7) ?
C99 C97 C96 . . 121.9(7) ?
C98 C97 C96 . . 118.1(7) ?
C93 C98 C97 . . 119.9(7) ?
C93 C98 C102 . . 120.9(7) ?
C97 C98 C102 . . 119.2(7) ?
C100 C99 C97 . . 121.0(7) ?
C100 C99 H99 . . 119.5 ?
C97 C99 H99 . . 119.5 ?
C99 C100 C101 . . 120.2(7) ?
C99 C100 H100 . . 119.9 ?
C101 C100 H100 . . 119.9 ?
C102 C101 C100 . . 120.1(7) ?
C102 C101 C103 . . 119.4(6) ?
C100 C101 C103 . . 120.5(6) ?
C101 C102 C98 . . 119.5(6) ?
C101 C102 C90 . . 120.7(7) ?
C98 C102 C90 . . 119.8(7) ?
C105 C103 C101 . . 133.7(6) ?
C105 C103 C104 . . 107.6(6) ?
C101 C103 C104 . . 118.8(6) ?
N8 C104 C89 . . 129.2(6) ?
N8 C104 C103 . . 108.0(6) ?
C89 C104 C103 . . 122.8(6) ?
C103 C105 C106 . . 108.4(5) ?
C103 C105 H105 . . 125.8 ?
C106 C105 H105 . . 125.8 ?
C107 C106 N8 . . 125.8(6) ?
C107 C106 C105 . . 126.2(5) ?
N8 C106 C105 . . 107.8(6) ?
C106 C107 C108 . . 126.0(6) ?
C106 C107 C140 . . 114.6(6) ?
C108 C107 C140 . . 119.3(6) ?
N9 C108 C107 . . 124.5(7) ?
N9 C108 C109 . . 109.9(6) ?
C107 C108 C109 . . 125.5(6) ?
C110 C109 C108 . . 107.3(6) ?
C110 C109 H109 . . 126.3 ?
C108 C109 H109 . . 126.3 ?
C109 C110 C111 . . 133.4(7) ?
C109 C110 C125 . . 105.9(6) ?
C111 C110 C125 . . 120.7(6) ?
C112 C111 C110 . . 122.7(6) ?
C112 C111 C123 . . 119.8(7) ?
C110 C111 C123 . . 117.5(6) ?
C113 C112 C111 . . 122.0(7) ?
C113 C112 H112 . . 119.0 ?
C111 C112 H112 . . 119.0 ?
C112 C113 C114 . . 119.7(7) ?
C112 C113 H113 . . 120.2 ?
C114 C113 H113 . . 120.2 ?
C119 C114 C115 . . 120.7(7) ?
C119 C114 C113 . . 119.3(7) ?
C115 C114 C113 . . 119.9(7) ?
C116 C115 C114 . . 119.5(7) ?
C116 C115 H115 . . 120.2 ?
C114 C115 H115 . . 120.2 ?
C117 C116 C115 . . 121.0(8) ?
C117 C116 H116 . . 119.5 ?
C115 C116 H116 . . 119.5 ?
C116 C117 C118 . . 120.3(7) ?
C116 C117 H117 . . 119.9 ?
C118 C117 H117 . . 119.9 ?
C117 C118 C119 . . 119.7(7) ?
C117 C118 C120 . . 122.6(6) ?
C119 C118 C120 . . 117.5(7) ?
C114 C119 C118 . . 118.8(7) ?
C114 C119 C123 . . 121.3(6) ?
C118 C119 C123 . . 119.8(6) ?
C121 C120 C118 . . 122.8(7) ?
C121 C120 H120 . . 118.6 ?
C118 C120 H120 . . 118.6 ?
C120 C121 C122 . . 121.8(7) ?
C120 C121 H121 . . 119.1 ?
C122 C121 H121 . . 119.1 ?
C124 C122 C123 . . 122.5(6) ?
C124 C122 C121 . . 120.9(6) ?
C123 C122 C121 . . 116.3(6) ?
C111 C123 C122 . . 120.8(7) ?
C111 C123 C119 . . 117.9(6) ?
C122 C123 C119 . . 121.3(6) ?
C122 C124 C125 . . 116.2(6) ?
C122 C124 C80 . . 123.2(6) ?
C125 C124 C80 . . 120.5(6) ?
N9 C125 C124 . . 127.2(6) ?
N9 C125 C110 . . 110.7(6) ?
C124 C125 C110 . . 122.1(7) ?
C131 C126 C127 . . 119.5(6) ?
C131 C126 C84 . . 118.6(5) ?
C127 C126 C84 . . 121.9(6) ?
C126 C127 C128 . . 120.3(7) ?
C126 C127 H127 . . 119.9 ?
C128 C127 H127 . . 119.9 ?
C129 C128 C127 . . 116.9(7) ?
C129 C128 C132 . . 124.8(7) ?
C127 C128 C132 . . 118.3(8) ?
C130 C129 C128 . . 123.7(7) ?
C130 C129 H129 . . 118.2 ?
C128 C129 H129 . . 118.2 ?
C129 C130 C131 . . 117.7(8) ?
C129 C130 C136 . . 120.0(7) ?
C131 C130 C136 . . 122.3(7) ?
C130 C131 C126 . . 121.9(6) ?
C130 C131 H131 . . 119.0 ?
C126 C131 H131 . . 119.0 ?
C128 C132 C133 . . 110.3(6) ?
C128 C132 C134 . . 111.1(7) ?
C133 C132 C134 . . 108.4(8) ?
C128 C132 C135 . . 111.3(8) ?
C133 C132 C135 . . 108.0(6) ?
C134 C132 C135 . . 107.7(7) ?
C132 C133 H13A . . 109.5 ?
C132 C133 H13B . . 109.5 ?
H13A C133 H13B . . 109.5 ?
C132 C133 H13C . . 109.5 ?
H13A C133 H13C . . 109.5 ?
H13B C133 H13C . . 109.5 ?
C132 C134 H13D . . 109.5 ?
C132 C134 H13E . . 109.5 ?
H13D C134 H13E . . 109.5 ?
C132 C134 H13F . . 109.5 ?
H13D C134 H13F . . 109.5 ?
H13E C134 H13F . . 109.5 ?
C132 C135 H13G . . 109.5 ?
C132 C135 H13H . . 109.5 ?
H13G C135 H13H . . 109.5 ?
C132 C135 H13I . . 109.5 ?
H13G C135 H13I . . 109.5 ?
H13H C135 H13I . . 109.5 ?
C139 C136 C138 . . 107.4(9) ?
C139 C136 C130 . . 113.3(6) ?
C138 C136 C130 . . 109.5(7) ?
C139 C136 C137 . . 109.1(8) ?
C138 C136 C137 . . 109.4(6) ?
C130 C136 C137 . . 108.2(8) ?
C136 C137 H13J . . 109.5 ?
C136 C137 H13K . . 109.5 ?
H13J C137 H13K . . 109.5 ?
C136 C137 H13L . . 109.5 ?
H13J C137 H13L . . 109.5 ?
H13K C137 H13L . . 109.5 ?
C136 C138 H13M . . 109.5 ?
C136 C138 H13N . . 109.5 ?
H13M C138 H13N . . 109.5 ?
C136 C138 H13O . . 109.5 ?
H13M C138 H13O . . 109.5 ?
H13N C138 H13O . . 109.5 ?
C136 C139 H13P . . 109.5 ?
C136 C139 H13Q . . 109.5 ?
H13P C139 H13Q . . 109.5 ?
C136 C139 H13R . . 109.5 ?
H13P C139 H13R . . 109.5 ?
H13Q C139 H13R . . 109.5 ?
C141 C140 C145 . . 119.2(6) ?
C141 C140 C107 . . 119.0(6) ?
C145 C140 C107 . . 121.7(5) ?
C140 C141 C142 . . 122.0(6) ?
C140 C141 H141 . . 119.0 ?
C142 C141 H141 . . 119.0 ?
C143 C142 C141 . . 117.4(6) ?
C143 C142 C146 . . 122.4(6) ?
C141 C142 C146 . . 120.1(7) ?
C142 C143 C144 . . 122.3(6) ?
C142 C143 H143 . . 118.8 ?
C144 C143 H143 . . 118.8 ?
C145 C144 C143 . . 118.5(6) ?
C145 C144 C150 . . 120.9(6) ?
C143 C144 C150 . . 120.5(6) ?
C144 C145 C140 . . 120.5(6) ?
C144 C145 H145 . . 119.7 ?
C140 C145 H145 . . 119.7 ?
C148 C146 C147 . . 109.6(8) ?
C148 C146 C149 . . 107.5(7) ?
C147 C146 C149 . . 108.7(7) ?
C148 C146 C142 . . 109.7(6) ?
C147 C146 C142 . . 109.3(6) ?
C149 C146 C142 . . 112.0(7) ?
C146 C147 H14A . . 109.5 ?
C146 C147 H14B . . 109.5 ?
H14A C147 H14B . . 109.5 ?
C146 C147 H14C . . 109.5 ?
H14A C147 H14C . . 109.5 ?
H14B C147 H14C . . 109.5 ?
C146 C148 H14D . . 109.5 ?
C146 C148 H14E . . 109.5 ?
H14D C148 H14E . . 109.5 ?
C146 C148 H14F . . 109.5 ?
H14D C148 H14F . . 109.5 ?
H14E C148 H14F . . 109.5 ?
C146 C149 H14G . . 109.5 ?
C146 C149 H14H . . 109.5 ?
H14G C149 H14H . . 109.5 ?
C146 C149 H14I . . 109.5 ?
H14G C149 H14I . . 109.5 ?
H14H C149 H14I . . 109.5 ?
C3' C150 C144 . . 120.4(10) ?
C152 C150 C144 . . 118.7(9) ?
C152 C150 C153 . . 106.7(10) ?
C144 C150 C153 . . 112.5(7) ?
C3' C150 C1' . . 113.1(12) ?
C144 C150 C1' . . 104.1(9) ?
C3' C150 C2' . . 110.2(14) ?
C144 C150 C2' . . 104.1(10) ?
C1' C150 C2' . . 103.2(12) ?
C152 C150 C151 . . 109.5(10) ?
C144 C150 C151 . . 107.5(8) ?
C153 C150 C151 . . 100.4(8) ?
C150 C151 H15A . . 109.5 ?
C150 C151 H15B . . 109.5 ?
H15A C151 H15B . . 109.5 ?
C150 C151 H15C . . 109.5 ?
H15A C151 H15C . . 109.5 ?
H15B C151 H15C . . 109.5 ?
C150 C152 H15D . . 109.5 ?
C150 C152 H15E . . 109.5 ?
H15D C152 H15E . . 109.5 ?
C150 C152 H15F . . 109.5 ?
H15D C152 H15F . . 109.5 ?
H15E C152 H15F . . 109.5 ?
C150 C153 H15G . . 109.5 ?
C150 C153 H15H . . 109.5 ?
H15G C153 H15H . . 109.5 ?
C150 C153 H15J . . 109.5 ?
H15G C153 H15J . . 109.5 ?
H15H C153 H15J . . 109.5 ?
C150 C1' H1'A . . 109.5 ?
C150 C1' H1'B . . 109.5 ?
H1'A C1' H1'B . . 109.5 ?
C150 C1' H1'C . . 109.5 ?
H1'A C1' H1'C . . 109.5 ?
H1'B C1' H1'C . . 109.5 ?
C150 C2' H2'A . . 109.5 ?
C150 C2' H2'B . . 109.5 ?
H2'A C2' H2'B . . 109.5 ?
C150 C2' H2'C . . 109.5 ?
H2'A C2' H2'C . . 109.5 ?
H2'B C2' H2'C . . 109.5 ?
C150 C3' H3'1 . . 109.5 ?
C150 C3' H3'2 . . 109.5 ?
H3'1 C3' H3'2 . . 109.5 ?
C150 C3' H3'3 . . 109.5 ?
H3'1 C3' H3'3 . . 109.5 ?
H3'2 C3' H3'3 . . 109.5 ?
N10 C154 C155 . . 122.2(5) ?
N10 C154 H154 . . 118.9 ?
C155 C154 H154 . . 118.9 ?
C156 C155 C154 . . 120.2(6) ?
C156 C155 H155 . . 119.9 ?
C154 C155 H155 . . 119.9 ?
C155 C156 C157 . . 117.8(6) ?
C155 C156 H156 . . 121.1 ?
C157 C156 H156 . . 121.1 ?
C158 C157 C156 . . 119.2(6) ?
C158 C157 H157 . . 120.4 ?
C156 C157 H157 . . 120.4 ?
N10 C158 C157 . . 122.7(6) ?
N10 C158 H158 . . 118.6 ?
C157 C158 H158 . . 118.6 ?
C160 C159 C164 . . 119.7(7) ?
C160 C159 H159 . . 120.1 ?
C164 C159 H159 . . 120.1 ?
C161 C160 C159 . . 119.7(7) ?
C161 C160 H160 . . 120.1 ?
C159 C160 H160 . . 120.1 ?
C162 C161 C160 . . 121.0(6) ?
C162 C161 H161 . . 119.5 ?
C160 C161 H161 . . 119.5 ?
C161 C162 C163 . . 118.9(6) ?
C161 C162 H162 . . 120.6 ?
C163 C162 H162 . . 120.6 ?
C162 C163 C164 . . 120.6(7) ?
C162 C163 H163 . . 119.7 ?
C164 C163 H163 . . 119.7 ?
C163 C164 C159 . . 120.1(7) ?
C163 C164 H164 . . 120.0 ?
C159 C164 H164 . . 120.0 ?
C166 C165 C170 . . 119.8(8) ?
C166 C165 H165 . . 120.1 ?
C170 C165 H165 . . 120.1 ?
C165 C166 C167 . . 119.5(8) ?
C165 C166 H166 . . 120.2 ?
C167 C166 H166 . . 120.2 ?
C166 C167 C168 . . 121.3(8) ?
C166 C167 H167 . . 119.4 ?
C168 C167 H167 . . 119.4 ?
C167 C168 C169 . . 119.4(8) ?
C167 C168 H168 . . 120.3 ?
C169 C168 H168 . . 120.3 ?
C170 C169 C168 . . 119.0(8) ?
C170 C169 H169 . . 120.5 ?
C168 C169 H169 . . 120.5 ?
C169 C170 C165 . . 121.0(8) ?
C169 C170 H170 . . 119.5 ?
C165 C170 H170 . . 119.5 ?
C172 C171 C176 . . 121.4(7) ?
C172 C171 H171 . . 119.3 ?
C176 C171 H171 . . 119.3 ?
C173 C172 C171 . . 119.4(6) ?
C173 C172 H172 . . 120.3 ?
C171 C172 H172 . . 120.3 ?
C172 C173 C174 . . 119.3(7) ?
C172 C173 H173 . . 120.4 ?
C174 C173 H173 . . 120.4 ?
C175 C174 C173 . . 121.4(7) ?
C175 C174 H174 . . 119.3 ?
C173 C174 H174 . . 119.3 ?
C176 C175 C174 . . 117.7(6) ?
C176 C175 H175 . . 121.1 ?
C174 C175 H175 . . 121.1 ?
C171 C176 C175 . . 120.7(7) ?
C171 C176 H176 . . 119.7 ?
C175 C176 H176 . . 119.7 ?
C182 C177 C178 . . 119.1(8) ?
C182 C177 H177 . . 120.5 ?
C178 C177 H177 . . 120.5 ?
C179 C178 C177 . . 120.1(7) ?
C179 C178 H178 . . 119.9 ?
C177 C178 H178 . . 119.9 ?
C180 C179 C178 . . 120.4(8) ?
C180 C179 H179 . . 119.8 ?
C178 C179 H179 . . 119.8 ?
C179 C180 C181 . . 119.8(7) ?
C179 C180 H180 . . 120.1 ?
C181 C180 H180 . . 120.1 ?
C182 C181 C180 . . 119.5(7) ?
C182 C181 H181 . . 120.3 ?
C180 C181 H181 . . 120.3 ?
C177 C182 C181 . . 121.1(8) ?
C177 C182 H182 . . 119.5 ?
C181 C182 H182 . . 119.5 ?
C185 C183 C184 2_766 . 119.6(10) ?
C185 C183 H183 2_766 . 120.2 ?
C184 C183 H183 . . 120.2 ?
C185 C184 C183 . . 121.1(10) ?
C185 C184 H184 . . 119.5 ?
C183 C184 H184 . . 119.5 ?
C183 C185 C184 2_766 . 119.3(10) ?
C183 C185 H185 2_766 . 120.3 ?
C184 C185 H185 . . 120.3 ?
C191 C186 C187 . . 119.2(10) ?
C191 C186 H186 . . 120.4 ?
C187 C186 H186 . . 120.4 ?
C186 C187 C188 . . 120.7(10) ?
C186 C187 H187 . . 119.6 ?
C188 C187 H187 . . 119.6 ?
C189 C188 C187 . . 119.7(10) ?
C189 C188 H188 . . 120.1 ?
C187 C188 H188 . . 120.1 ?
C188 C189 C190 . . 119.1(10) ?
C188 C189 H189 . . 120.5 ?
C190 C189 H189 . . 120.5 ?
C191 C190 C189 . . 120.4(9) ?
C191 C190 H190 . . 119.8 ?
C189 C190 H190 . . 119.8 ?
C186 C191 C190 . . 120.7(9) ?
C186 C191 H191 . . 119.6 ?
C190 C191 H191 . . 119.6 ?
C197 C192 C193 . . 119.9(18) ?
C197 C192 H192 . . 120.1 ?
C193 C192 H192 . . 120.1 ?
C192 C193 C194 . . 112.4(16) ?
C192 C193 H193 . . 123.8 ?
C194 C193 H193 . . 123.8 ?
C195 C194 C193 . . 127.5(16) ?
C195 C194 H194 . . 116.3 ?
C193 C194 H194 . . 116.3 ?
C196 C195 C194 . . 117.7(16) ?
C196 C195 H195 . . 121.2 ?
C194 C195 H195 . . 121.2 ?
C197 C196 C195 . . 113.0(17) ?
C197 C196 H196 . . 123.5 ?
C195 C196 H196 . . 123.5 ?
C192 C197 C196 . . 128.(2) ?
C192 C197 H197 . . 115.8 ?
C196 C197 H197 . . 115.8 ?
C1 N1 C4 . . 107.3(5) ?
C1 N1 Zn1 . . 127.7(4) ?
C4 N1 Zn1 . . 124.9(5) ?
C9 N2 C6 . . 107.3(5) ?
C9 N2 Zn1 . . 125.8(4) ?
C6 N2 Zn1 . . 124.8(4) ?
C25 N3 C26 . . 103.8(5) ?
C25 N3 Zn1 . . 123.7(4) ?
C26 N3 Zn1 . . 127.2(4) ?
C46 N4 C29 . . 107.6(5) ?
C46 N4 Zn1 . . 124.9(4) ?
C29 N4 Zn1 . . 126.8(4) ?
C79 N5 C75 . . 118.4(5) ?
C79 N5 Zn1 . . 120.5(4) ?
C75 N5 Zn1 . . 121.1(4) ?
C80 N6 C83 . . 109.0(5) ?
C80 N6 Zn2 . . 124.8(4) ?
C83 N6 Zn2 . . 124.5(4) ?
C88 N7 C85 . . 105.5(5) ?
C88 N7 Zn2 . . 129.0(4) ?
C85 N7 Zn2 . . 124.8(5) ?
C104 N8 C106 . . 108.2(5) ?
C104 N8 Zn2 . . 124.9(4) ?
C106 N8 Zn2 . . 126.3(4) ?
C125 N9 C108 . . 106.2(6) ?
C125 N9 Zn2 . . 123.0(4) ?
C108 N9 Zn2 . . 126.9(5) ?
C154 N10 C158 . . 117.9(5) ?
C154 N10 Zn2 . . 122.1(4) ?
C158 N10 Zn2 . . 119.9(4) ?
N4 Zn1 N3 . . 88.1(2) ?
N4 Zn1 N2 . . 162.11(18) ?
N3 Zn1 N2 . . 88.0(2) ?
N4 Zn1 N1 . . 87.7(2) ?
N3 Zn1 N1 . . 161.23(17) ?
N2 Zn1 N1 . . 90.4(2) ?
N4 Zn1 N5 . . 98.02(18) ?
N3 Zn1 N5 . . 95.41(18) ?
N2 Zn1 N5 . . 99.72(18) ?
N1 Zn1 N5 . . 103.29(18) ?
N9 Zn2 N8 . . 88.0(2) ?
N9 Zn2 N7 . . 162.62(18) ?
N8 Zn2 N7 . . 87.6(2) ?
N9 Zn2 N6 . . 88.4(2) ?
N8 Zn2 N6 . . 160.78(18) ?
N7 Zn2 N6 . . 90.2(2) ?
N9 Zn2 N10 . . 94.14(19) ?
N8 Zn2 N10 . . 97.93(17) ?
N7 Zn2 N10 . . 103.11(18) ?
N6 Zn2 N10 . . 101.17(18) ?

