# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Atsuhiro Osuka'
_publ_contact_author_address     
;
Department of Chemistry
Kyoto University
Graduate School of Science
kyoto
Kyoto
606-8502
JAPAN
;

_publ_contact_author_email       OSUKA@KUCHEM.KYOTO-U.AC.JP

_publ_section_title              
;
Enlarged pai-electronic network of a meso-meso
beta-beta, beta-beta triply linked dibenzoporphyrin dimer that exhibits
a large two-photon cross section
;
loop_
_publ_author_name
'Atsuhiro Osuka'
'Yasuhide Inokuma'
'Deok Yun Kim'
'Dongho Kim'
'Soo Bum Noh'
'Noboru Ono'
'Hidemitsu Uno'

data_mmben21
_database_code_depnum_ccdc_archive 'CCDC 268706'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C126 H112 N10 Zn2, C8.19 H11.81 N1.09, C5 H5 N1'
_chemical_formula_sum            'C139.19 H128.81 N12.09 Zn2'
_chemical_formula_weight         2098.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1012(10)
_cell_length_b                   17.6792(12)
_cell_length_c                   22.9949(16)
_cell_angle_alpha                80.4080(10)
_cell_angle_beta                 83.6550(10)
_cell_angle_gamma                77.2430(10)
_cell_volume                     5886.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7139
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.16

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2214
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_T_max  0.8735
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35517
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         28.19
_reflns_number_total             24853
_reflns_number_gt                20080
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1161P)^2^+8.2926P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24853
_refine_ls_number_parameters     1370
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2052
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5994(2) 0.59682(17) 0.28874(12) 0.0212(6) Uani 1 1 d . . .
C2 C 0.5264(2) 0.65670(17) 0.26470(13) 0.0224(6) Uani 1 1 d . . .
H2 H 0.5314 0.6965 0.2319 0.027 Uiso 1 1 calc R . .
C3 C 0.4493(2) 0.64567(16) 0.29763(13) 0.0219(6) Uani 1 1 d . . .
H3 H 0.3896 0.6759 0.2922 0.026 Uiso 1 1 calc R . .
C4 C 0.4747(2) 0.57915(16) 0.34279(12) 0.0207(5) Uani 1 1 d . . .
C5 C 0.41317(19) 0.54870(16) 0.38593(13) 0.0208(5) Uani 1 1 d . . .
C6 C 0.43499(19) 0.48516(17) 0.43069(12) 0.0209(6) Uani 1 1 d . . .
C7 C 0.3702(2) 0.45660(17) 0.47633(13) 0.0223(6) Uani 1 1 d . . .
C8 C 0.2802(2) 0.48890(18) 0.49469(13) 0.0249(6) Uani 1 1 d . . .
H4 H 0.2513 0.5396 0.4771 0.030 Uiso 1 1 calc R . .
C9 C 0.2343(2) 0.4459(2) 0.53866(14) 0.0291(7) Uani 1 1 d . . .
H5 H 0.1736 0.4674 0.5520 0.035 Uiso 1 1 calc R . .
C10 C 0.2769(2) 0.3709(2) 0.56359(15) 0.0340(7) Uani 1 1 d . . .
H6 H 0.2433 0.3409 0.5923 0.041 Uiso 1 1 calc R . .
C11 C 0.3665(2) 0.3393(2) 0.54756(15) 0.0323(7) Uani 1 1 d . . .
H7 H 0.3947 0.2885 0.5655 0.039 Uiso 1 1 calc R . .
C12 C 0.4155(2) 0.38342(18) 0.50419(13) 0.0241(6) Uani 1 1 d . . .
C13 C 0.5098(2) 0.37224(17) 0.47784(12) 0.0221(6) Uani 1 1 d . . .
C14 C 0.5801(2) 0.30684(17) 0.49221(12) 0.0212(6) Uani 1 1 d . . .
C15 C 0.6737(2) 0.29869(17) 0.47352(12) 0.0215(6) Uani 1 1 d . . .
C16 C 0.7473(2) 0.23425(17) 0.49601(13) 0.0236(6) Uani 1 1 d . . .
C17 C 0.7492(2) 0.16414(18) 0.53571(13) 0.0268(6) Uani 1 1 d . . .
H8 H 0.6942 0.1494 0.5529 0.032 Uiso 1 1 calc R . .
C18 C 0.8328(2) 0.11696(19) 0.54921(14) 0.0302(7) Uani 1 1 d . . .
H9 H 0.8348 0.0696 0.5760 0.036 Uiso 1 1 calc R . .
C19 C 0.9141(2) 0.13786(19) 0.52421(14) 0.0304(7) Uani 1 1 d . . .
H10 H 0.9706 0.1047 0.5343 0.036 Uiso 1 1 calc R . .
C20 C 0.9133(2) 0.20613(18) 0.48493(14) 0.0268(6) Uani 1 1 d . . .
H11 H 0.9688 0.2200 0.4679 0.032 Uiso 1 1 calc R . .
C21 C 0.8295(2) 0.25475(17) 0.47058(13) 0.0233(6) Uani 1 1 d . . .
C22 C 0.8042(2) 0.32877(17) 0.43078(13) 0.0220(6) Uani 1 1 d . . .
C23 C 0.8638(2) 0.36738(17) 0.39249(13) 0.0226(6) Uani 1 1 d . . .
C24 C 0.8399(2) 0.43274(17) 0.34870(13) 0.0230(6) Uani 1 1 d . . .
C25 C 0.9048(2) 0.46656(19) 0.30748(14) 0.0281(6) Uani 1 1 d . . .
H12 H 0.9692 0.4499 0.3058 0.034 Uiso 1 1 calc R . .
C26 C 0.8565(2) 0.52673(19) 0.27153(14) 0.0288(7) Uani 1 1 d . . .
H13 H 0.8805 0.5597 0.2396 0.035 Uiso 1 1 calc R . .
C27 C 0.7627(2) 0.53095(17) 0.29099(13) 0.0219(6) Uani 1 1 d . . .
C28 C 0.6901(2) 0.58741(17) 0.26646(12) 0.0219(6) Uani 1 1 d . . .
C29 C 0.7131(2) 0.64179(17) 0.21208(12) 0.0215(6) Uani 1 1 d . . .
C30 C 0.7109(2) 0.61744(17) 0.15739(13) 0.0248(6) Uani 1 1 d . . .
C31 C 0.6920(3) 0.5435(2) 0.15003(15) 0.0335(7) Uani 1 1 d . . .
H14 H 0.6815 0.5024 0.1806 0.040 Uiso 1 1 calc R . .
C32 C 0.6924(3) 0.5438(2) 0.09104(15) 0.0378(8) Uani 1 1 d . . .
H15 H 0.6829 0.5026 0.0722 0.045 Uiso 1 1 calc R . .
C33 C 0.7100(2) 0.61846(19) 0.06224(14) 0.0306(7) Uani 1 1 d . . .
C34 C 0.7062(2) 0.6447(2) 0.00127(14) 0.0315(7) Uani 1 1 d . . .
C35 C 0.7147(2) 0.7183(2) -0.02790(14) 0.0309(7) Uani 1 1 d . . .
C36 C 0.6918(3) 0.7515(2) -0.08851(15) 0.0352(7) Uani 1 1 d . . .
C37 C 0.6559(3) 0.7229(3) -0.13253(17) 0.0490(10) Uani 1 1 d . . .
H16 H 0.6445 0.6713 -0.1261 0.059 Uiso 1 1 calc R . .
C38 C 0.6376(4) 0.7715(3) -0.1850(2) 0.0664(15) Uani 1 1 d . . .
H17 H 0.6154 0.7524 -0.2156 0.080 Uiso 1 1 calc R . .
C39 C 0.6510(4) 0.8478(3) -0.1942(2) 0.0694(16) Uani 1 1 d . . .
H18 H 0.6360 0.8805 -0.2305 0.083 Uiso 1 1 calc R . .
C40 C 0.6856(3) 0.8771(3) -0.15175(18) 0.0506(11) Uani 1 1 d . . .
H19 H 0.6949 0.9294 -0.1586 0.061 Uiso 1 1 calc R . .
C41 C 0.7070(3) 0.8284(2) -0.09814(15) 0.0358(8) Uani 1 1 d . . .
C42 C 0.7423(2) 0.83962(19) -0.04381(14) 0.0292(7) Uani 1 1 d . . .
C43 C 0.7741(2) 0.90566(19) -0.03567(14) 0.0279(6) Uani 1 1 d . . .
C44 C 0.8014(2) 0.92179(18) 0.01667(14) 0.0264(6) Uani 1 1 d . . .
C45 C 0.8440(2) 0.98753(19) 0.02157(15) 0.0294(7) Uani 1 1 d . . .
C46 C 0.8766(3) 1.0452(2) -0.01979(15) 0.0347(7) Uani 1 1 d . . .
H20 H 0.8689 1.0491 -0.0607 0.042 Uiso 1 1 calc R . .
C47 C 0.9200(3) 1.0959(2) 0.00011(16) 0.0388(8) Uani 1 1 d . . .
H21 H 0.9410 1.1357 -0.0273 0.047 Uiso 1 1 calc R . .
C48 C 0.9335(3) 1.0894(2) 0.06008(16) 0.0377(8) Uani 1 1 d . . .
H22 H 0.9651 1.1239 0.0727 0.045 Uiso 1 1 calc R . .
C49 C 0.9014(2) 1.0336(2) 0.10109(16) 0.0342(7) Uani 1 1 d . . .
H23 H 0.9104 1.0296 0.1418 0.041 Uiso 1 1 calc R . .
C50 C 0.8554(2) 0.98293(18) 0.08178(14) 0.0280(6) Uani 1 1 d . . .
C51 C 0.8175(2) 0.91579(17) 0.11234(13) 0.0252(6) Uani 1 1 d . . .
C52 C 0.8056(2) 0.89385(17) 0.17365(13) 0.0244(6) Uani 1 1 d . . .
C53 C 0.7755(2) 0.82624(18) 0.20218(13) 0.0242(6) Uani 1 1 d . . .
C54 C 0.7565(2) 0.80840(18) 0.26525(13) 0.0260(6) Uani 1 1 d . . .
H24 H 0.7616 0.8397 0.2941 0.031 Uiso 1 1 calc R . .
C55 C 0.7303(2) 0.73876(18) 0.27561(13) 0.0250(6) Uani 1 1 d . . .
H25 H 0.7133 0.7120 0.3131 0.030 Uiso 1 1 calc R . .
C56 C 0.7328(2) 0.71287(17) 0.21951(13) 0.0227(6) Uani 1 1 d . . .
C57 C 0.9639(2) 0.33776(17) 0.39561(13) 0.0245(6) Uani 1 1 d . . .
C58 C 1.0134(2) 0.28843(19) 0.35702(15) 0.0296(7) Uani 1 1 d . . .
H34 H 0.9834 0.2745 0.3274 0.036 Uiso 1 1 calc R . .
C59 C 1.1062(2) 0.2592(2) 0.36123(16) 0.0333(7) Uani 1 1 d . . .
H35 H 1.1387 0.2252 0.3346 0.040 Uiso 1 1 calc R . .
C60 C 1.1521(2) 0.27879(19) 0.40361(17) 0.0326(7) Uani 1 1 d . . .
C61 C 1.1024(2) 0.3302(2) 0.44120(16) 0.0319(7) Uani 1 1 d . . .
H36 H 1.1327 0.3456 0.4700 0.038 Uiso 1 1 calc R . .
C62 C 1.0099(2) 0.35923(18) 0.43735(14) 0.0282(6) Uani 1 1 d . . .
H37 H 0.9777 0.3941 0.4634 0.034 Uiso 1 1 calc R . .
C63 C 0.5523(2) 0.23780(17) 0.53120(14) 0.0246(6) Uani 1 1 d . . .
C64 C 0.5325(2) 0.17819(19) 0.50538(16) 0.0326(7) Uani 1 1 d . . .
H30 H 0.5375 0.1812 0.4635 0.039 Uiso 1 1 calc R . .
C65 C 0.5056(3) 0.1142(2) 0.54093(19) 0.0410(9) Uani 1 1 d . . .
H31 H 0.4934 0.0735 0.5227 0.049 Uiso 1 1 calc R . .
C66 C 0.4960(2) 0.1081(2) 0.60187(19) 0.0419(9) Uani 1 1 d . A .
C67 C 0.5163(2) 0.1678(2) 0.62710(16) 0.0345(8) Uani 1 1 d . . .
H32 H 0.5110 0.1648 0.6689 0.041 Uiso 1 1 calc R . .
C68 C 0.5442(2) 0.23160(19) 0.59235(14) 0.0268(6) Uani 1 1 d . . .
H33 H 0.5580 0.2715 0.6107 0.032 Uiso 1 1 calc R . .
C69 C 0.31407(19) 0.58197(16) 0.37814(12) 0.0211(6) Uani 1 1 d . . .
C70 C 0.2643(2) 0.53881(18) 0.35417(14) 0.0260(6) Uani 1 1 d . . .
H29 H 0.2943 0.4901 0.3421 0.031 Uiso 1 1 calc R . .
C71 C 0.1728(2) 0.56502(18) 0.34752(14) 0.0262(6) Uani 1 1 d . . .
H28 H 0.1408 0.5341 0.3310 0.031 Uiso 1 1 calc R . .
C72 C 0.12560(19) 0.63653(17) 0.36464(13) 0.0218(6) Uani 1 1 d . . .
C73 C 0.1757(2) 0.67950(16) 0.38842(13) 0.0215(6) Uani 1 1 d . . .
H27 H 0.1457 0.7278 0.4010 0.026 Uiso 1 1 calc R . .
C74 C 0.2686(2) 0.65364(16) 0.39422(12) 0.0210(5) Uani 1 1 d . . .
H26 H 0.3012 0.6853 0.4093 0.025 Uiso 1 1 calc R . .
C75 C 0.6859(3) 0.5878(2) -0.03489(14) 0.0338(7) Uani 1 1 d . . .
C76 C 0.5978(3) 0.5750(2) -0.03418(16) 0.0415(9) Uani 1 1 d . . .
H38 H 0.5512 0.5979 -0.0073 0.050 Uiso 1 1 calc R . .
C77 C 0.5777(3) 0.5291(2) -0.07242(16) 0.0417(9) Uani 1 1 d . . .
H39 H 0.5175 0.5208 -0.0712 0.050 Uiso 1 1 calc R . .
C78 C 0.6442(3) 0.4951(2) -0.11251(15) 0.0349(8) Uani 1 1 d . . .
C79 C 0.7319(3) 0.5051(2) -0.11091(17) 0.0406(8) Uani 1 1 d . . .
H40 H 0.7791 0.4806 -0.1367 0.049 Uiso 1 1 calc R . .
C80 C 0.7529(3) 0.5509(2) -0.07200(16) 0.0410(8) Uani 1 1 d . . .
H41 H 0.8140 0.5564 -0.0714 0.049 Uiso 1 1 calc R . .
C81 C 0.7776(2) 0.96640(19) -0.08901(14) 0.0292(7) Uani 1 1 d . . .
C82 C 0.8468(2) 0.9561(2) -0.13354(14) 0.0317(7) Uani 1 1 d . . .
H42 H 0.8941 0.9106 -0.1294 0.038 Uiso 1 1 calc R . .
C83 C 0.8483(2) 1.0111(2) -0.18408(15) 0.0321(7) Uani 1 1 d . . .
H43 H 0.8968 1.0029 -0.2139 0.038 Uiso 1 1 calc R . .
C84 C 0.7797(2) 1.07802(19) -0.19164(14) 0.0285(6) Uani 1 1 d . . .
C85 C 0.7109(2) 1.0887(2) -0.14627(15) 0.0332(7) Uani 1 1 d . . .
H44 H 0.6639 1.1344 -0.1502 0.040 Uiso 1 1 calc R . .
C86 C 0.7098(2) 1.0341(2) -0.09544(15) 0.0332(7) Uani 1 1 d . . .
H45 H 0.6625 1.0429 -0.0649 0.040 Uiso 1 1 calc R . .
C87 C 0.8212(2) 0.94718(18) 0.21402(14) 0.0276(6) Uani 1 1 d . . .
C88 C 0.7667(2) 1.02122(19) 0.21487(15) 0.0321(7) Uani 1 1 d . . .
H46 H 0.7198 1.0394 0.1885 0.039 Uiso 1 1 calc R . .
C89 C 0.7801(3) 1.0693(2) 0.25399(16) 0.0378(8) Uani 1 1 d . . .
H47 H 0.7429 1.1204 0.2532 0.045 Uiso 1 1 calc R . .
C90 C 0.8466(3) 1.0442(2) 0.29400(16) 0.0385(8) Uani 1 1 d . . .
C91 C 0.9001(3) 0.9700(2) 0.29325(16) 0.0384(8) Uani 1 1 d . . .
H48 H 0.9460 0.9514 0.3204 0.046 Uiso 1 1 calc R . .
C92 C 0.8885(2) 0.9222(2) 0.25386(15) 0.0334(7) Uani 1 1 d . . .
H49 H 0.9269 0.8718 0.2541 0.040 Uiso 1 1 calc R . .
C93 C 1.2534(2) 0.2457(2) 0.4113(2) 0.0470(10) Uani 1 1 d . . .
C94 C 1.2968(3) 0.1933(3) 0.3643(3) 0.0730(17) Uani 1 1 d . . .
H50D H 1.2662 0.1491 0.3679 0.110 Uiso 1 1 calc R . .
H52E H 1.3615 0.1735 0.3702 0.110 Uiso 1 1 calc R . .
H51F H 1.2902 0.2240 0.3248 0.110 Uiso 1 1 calc R . .
C95 C 1.3042(3) 0.3134(2) 0.4034(2) 0.0476(10) Uani 1 1 d . . .
H53A H 1.3008 0.3409 0.3627 0.071 Uiso 1 1 calc R . .
H55B H 1.3681 0.2926 0.4113 0.071 Uiso 1 1 calc R . .
H54C H 1.2761 0.3501 0.4310 0.071 Uiso 1 1 calc R . .
C96 C 1.2642(3) 0.1994(3) 0.4735(3) 0.0702(16) Uani 1 1 d . . .
H57A H 1.2411 0.2347 0.5029 0.105 Uiso 1 1 calc R . .
H56B H 1.3288 0.1765 0.4782 0.105 Uiso 1 1 calc R . .
H58C H 1.2297 0.1575 0.4791 0.105 Uiso 1 1 calc R . .
C97 C 0.4623(3) 0.0384(2) 0.6396(2) 0.0572(12) Uani 1 1 d . . .
C98 C 0.4547(4) 0.0458(3) 0.7095(3) 0.0512(16) Uani 0.742(7) 1 d PU A 1
H98A H 0.4136 0.0952 0.7165 0.077 Uiso 0.742(7) 1 calc PR A 1
H98B H 0.5151 0.0448 0.7217 0.077 Uiso 0.742(7) 1 calc PR A 1
H98C H 0.4307 0.0018 0.7325 0.077 Uiso 0.742(7) 1 calc PR A 1
C99 C 0.5259(6) -0.0347(3) 0.6310(4) 0.078(3) Uani 0.742(7) 1 d PU A 1
H99A H 0.5043 -0.0787 0.6559 0.116 Uiso 0.742(7) 1 calc PR A 1
H99B H 0.5862 -0.0327 0.6420 0.116 Uiso 0.742(7) 1 calc PR A 1
H99C H 0.5300 -0.0420 0.5894 0.116 Uiso 0.742(7) 1 calc PR A 1
C100 C 0.3627(5) 0.0428(5) 0.6252(4) 0.0611(19) Uani 0.742(7) 1 d PU A 1
H10A H 0.3369 0.0029 0.6524 0.092 Uiso 0.742(7) 1 calc PR A 1
H10B H 0.3627 0.0332 0.5844 0.092 Uiso 0.742(7) 1 calc PR A 1
H10C H 0.3260 0.0949 0.6297 0.092 Uiso 0.742(7) 1 calc PR A 1
C101 C 0.0236(2) 0.66302(18) 0.35655(14) 0.0249(6) Uani 1 1 d . . .
C102 C -0.0268(2) 0.6002(2) 0.38986(15) 0.0315(7) Uani 1 1 d . . .
H69A H -0.0224 0.5964 0.4325 0.047 Uiso 1 1 calc R . .
H68B H 0.0009 0.5494 0.3771 0.047 Uiso 1 1 calc R . .
H70C H -0.0910 0.6146 0.3812 0.047 Uiso 1 1 calc R . .
C103 C -0.0183(2) 0.7399(2) 0.38039(17) 0.0338(7) Uani 1 1 d . . .
H71A H -0.0091 0.7336 0.4226 0.051 Uiso 1 1 calc R . .
H72B H -0.0836 0.7537 0.3749 0.051 Uiso 1 1 calc R . .
H73C H 0.0110 0.7817 0.3589 0.051 Uiso 1 1 calc R . .
C104 C 0.0089(2) 0.6741(2) 0.29031(15) 0.0334(7) Uani 1 1 d . . .
H74A H -0.0565 0.6875 0.2850 0.050 Uiso 1 1 calc R . .
H76B H 0.0362 0.6254 0.2744 0.050 Uiso 1 1 calc R . .
H75C H 0.0376 0.7165 0.2693 0.050 Uiso 1 1 calc R . .
C105 C 0.6178(3) 0.4507(2) -0.15762(16) 0.0375(8) Uani 1 1 d . . .
C106 C 0.5746(4) 0.3827(3) -0.12544(19) 0.0536(11) Uani 1 1 d . . .
H79A H 0.5583 0.3545 -0.1546 0.080 Uiso 1 1 calc R . .
H78B H 0.5197 0.4034 -0.1013 0.080 Uiso 1 1 calc R . .
H77C H 0.6182 0.3467 -0.0999 0.080 Uiso 1 1 calc R . .
C107 C 0.5490(3) 0.5077(2) -0.19688(18) 0.0479(10) Uani 1 1 d . . .
H82D H 0.5773 0.5501 -0.2185 0.072 Uiso 1 1 calc R . .
H80E H 0.4956 0.5299 -0.1721 0.072 Uiso 1 1 calc R . .
H81F H 0.5301 0.4797 -0.2251 0.072 Uiso 1 1 calc R . .
C108 C 0.7001(3) 0.4175(3) -0.19752(19) 0.0516(11) Uani 1 1 d . . .
H84G H 0.7289 0.4602 -0.2179 0.077 Uiso 1 1 calc R . .
H83H H 0.6802 0.3916 -0.2268 0.077 Uiso 1 1 calc R . .
H85I H 0.7441 0.3794 -0.1735 0.077 Uiso 1 1 calc R . .
C109 C 0.7764(2) 1.1396(2) -0.24716(14) 0.0316(7) Uani 1 1 d . . .
C110 C 0.6903(3) 1.1439(2) -0.27809(17) 0.0419(9) Uani 1 1 d . . .
H86A H 0.6883 1.1831 -0.3137 0.063 Uiso 1 1 calc R . .
H87B H 0.6364 1.1587 -0.2512 0.063 Uiso 1 1 calc R . .
H88C H 0.6909 1.0925 -0.2891 0.063 Uiso 1 1 calc R . .
C111 C 0.8588(3) 1.1191(2) -0.29106(16) 0.0419(9) Uani 1 1 d . . .
H90A H 0.9147 1.1175 -0.2726 0.063 Uiso 1 1 calc R . .
H91B H 0.8540 1.1589 -0.3264 0.063 Uiso 1 1 calc R . .
H89C H 0.8603 1.0677 -0.3023 0.063 Uiso 1 1 calc R . .
C112 C 0.7757(3) 1.2195(2) -0.22974(17) 0.0427(9) Uani 1 1 d . . .
H92A H 0.8289 1.2157 -0.2078 0.064 Uiso 1 1 calc R . .
H94B H 0.7200 1.2358 -0.2048 0.064 Uiso 1 1 calc R . .
H93C H 0.7777 1.2582 -0.2655 0.064 Uiso 1 1 calc R . .
C113 C 0.8612(3) 1.0927(3) 0.3414(2) 0.0518(11) Uani 1 1 d . . .
C114 C 0.8084(5) 1.1754(3) 0.3307(3) 0.0805(18) Uani 1 1 d . . .
H96J H 0.8231 1.1989 0.2901 0.121 Uiso 1 1 calc R . .
H97K H 0.8244 1.2058 0.3585 0.121 Uiso 1 1 calc R . .
H95L H 0.7431 1.1757 0.3366 0.121 Uiso 1 1 calc R . .
C115 C 0.9621(4) 1.0928(3) 0.3424(3) 0.0659(14) Uani 1 1 d . . .
H98G H 0.9850 1.1166 0.3037 0.099 Uiso 1 1 calc R . .
H160 H 0.9962 1.0388 0.3514 0.099 Uiso 1 1 calc R . .
H99I H 0.9699 1.1230 0.3729 0.099 Uiso 1 1 calc R . .
C116 C 0.8298(4) 1.0524(4) 0.4023(2) 0.0745(16) Uani 1 1 d . . .
H101 H 0.8425 1.0797 0.4333 0.112 Uiso 1 1 calc R . .
H102 H 0.8626 0.9977 0.4085 0.112 Uiso 1 1 calc R . .
H103 H 0.7642 1.0543 0.4041 0.112 Uiso 1 1 calc R . .
C117 C 0.5436(3) 0.3333(2) 0.32574(16) 0.0380(8) Uani 1 1 d . . .
H124 H 0.5028 0.3404 0.3599 0.046 Uiso 1 1 calc R . .
C118 C 0.5280(3) 0.2854(3) 0.28771(19) 0.0479(10) Uani 1 1 d . . .
H105 H 0.4778 0.2600 0.2959 0.057 Uiso 1 1 calc R . .
C119 C 0.5859(3) 0.2754(3) 0.2382(2) 0.0546(11) Uani 1 1 d . . .
H106 H 0.5762 0.2431 0.2113 0.066 Uiso 1 1 calc R . .
C120 C 0.6585(3) 0.3128(3) 0.22782(18) 0.0497(10) Uani 1 1 d . . .
H107 H 0.6997 0.3069 0.1937 0.060 Uiso 1 1 calc R . .
C121 C 0.6699(3) 0.3592(2) 0.26842(16) 0.0359(7) Uani 1 1 d . . .
H108 H 0.7202 0.3845 0.2616 0.043 Uiso 1 1 calc R . .
C122 C 0.9694(3) 0.7023(3) 0.1210(2) 0.0561(11) Uani 1 1 d . . .
H109 H 0.9393 0.7055 0.1593 0.067 Uiso 1 1 calc R . .
C123 C 1.0622(3) 0.6816(4) 0.1164(3) 0.0739(16) Uani 1 1 d . . .
H110 H 1.0952 0.6710 0.1507 0.089 Uiso 1 1 calc R . .
C124 C 1.1067(3) 0.6764(3) 0.0618(3) 0.0666(14) Uani 1 1 d . . .
H111 H 1.1711 0.6608 0.0575 0.080 Uiso 1 1 calc R . .
C125 C 1.0571(3) 0.6941(3) 0.0134(2) 0.0665(14) Uani 1 1 d . . .
H112 H 1.0864 0.6923 -0.0252 0.080 Uiso 1 1 calc R . .
C126 C 0.9629(3) 0.7148(3) 0.02168(19) 0.0499(10) Uani 1 1 d . . .
H113 H 0.9286 0.7269 -0.0121 0.060 Uiso 1 1 calc R . .
C148 C 0.5438(3) -0.0110(3) 0.67712(19) 0.047(4) Uani 0.258(7) 1 d PRU A 2
H14A H 0.5544 0.0192 0.7068 0.070 Uiso 0.258(7) 1 calc PR A 2
H14B H 0.5991 -0.0223 0.6507 0.070 Uiso 0.258(7) 1 calc PR A 2
H14C H 0.5281 -0.0604 0.6969 0.070 Uiso 0.258(7) 1 calc PR A 2
C149 C 0.4704(11) -0.0354(7) 0.5904(7) 0.039(4) Uani 0.258(7) 1 d PU A 2
H14D H 0.4593 -0.0845 0.6138 0.058 Uiso 0.258(7) 1 calc PR A 2
H14E H 0.5314 -0.0446 0.5699 0.058 Uiso 0.258(7) 1 calc PR A 2
H14F H 0.4248 -0.0163 0.5612 0.058 Uiso 0.258(7) 1 calc PR A 2
C150 C 0.3812(12) 0.0521(11) 0.6570(10) 0.052(4) Uani 0.258(7) 1 d PU A 2
H15A H 0.3637 0.0033 0.6764 0.077 Uiso 0.258(7) 1 calc PR A 2
H15B H 0.3446 0.0742 0.6232 0.077 Uiso 0.258(7) 1 calc PR A 2
H15C H 0.3707 0.0897 0.6852 0.077 Uiso 0.258(7) 1 calc PR A 2
C3S C 0.5242(3) 0.8037(3) 0.08435(19) 0.092(4) Uani 0.547(5) 1 d PG B 3
H1S H 0.5122 0.7604 0.0692 0.110 Uiso 0.547(5) 1 calc PR B 3
C2S C 0.5422(3) 0.8688(3) 0.04574(18) 0.125(7) Uani 0.547(5) 1 d PG B 3
H2S H 0.5427 0.8700 0.0043 0.150 Uiso 0.547(5) 1 calc PR B 3
C1S C 0.5597(3) 0.9322(3) 0.06783(19) 0.099(4) Uani 0.547(5) 1 d PGU B 3
H3S H 0.5721 0.9767 0.0414 0.118 Uiso 0.547(5) 1 calc PR B 3
N1S N 0.5591(3) 0.9305(3) 0.12852(19) 0.110(3) Uani 0.547(5) 1 d PGU B 3
C5S C 0.5410(3) 0.8654(3) 0.16713(19) 0.087(3) Uani 0.547(5) 1 d PGU B 3
H5S H 0.5406 0.8642 0.2086 0.104 Uiso 0.547(5) 1 calc PR B 3
C4S C 0.5236(3) 0.8020(3) 0.14504(19) 0.068(2) Uani 0.547(5) 1 d PGU B 3
H6S H 0.5112 0.7575 0.1714 0.082 Uiso 0.547(5) 1 calc PR B 3
N2S N 0.7108(7) 1.1888(5) 0.0342(3) 0.256(7) Uiso 0.547(5) 1 d PGU B 3
C10S C 0.7195(8) 1.2652(5) 0.0351(3) 0.223(7) Uiso 0.547(5) 1 d PGU B 3
H8S H 0.7758 1.2804 0.0220 0.268 Uiso 0.547(5) 1 calc PR B 3
C9S C 0.6459(9) 1.3194(5) 0.0553(3) 0.222(7) Uiso 0.547(5) 1 d PGU B 3
H9S H 0.6519 1.3716 0.0560 0.267 Uiso 0.547(5) 1 calc PR B 3
C8S C 0.5636(9) 1.2971(4) 0.0746(3) 0.259(7) Uiso 0.547(5) 1 d PGU B 3
H10S H 0.5133 1.3342 0.0884 0.311 Uiso 0.547(5) 1 calc PR B 3
C7S C 0.5549(7) 1.2207(4) 0.0736(3) 0.268(8) Uiso 0.547(5) 1 d PGU B 3
H11S H 0.4986 1.2055 0.0867 0.321 Uiso 0.547(5) 1 calc PR B 3
C6S C 0.6284(6) 1.1665(4) 0.0534(3) 0.235(7) Uiso 0.547(5) 1 d PGU B 3
H12S H 0.6225 1.1143 0.0528 0.282 Uiso 0.547(5) 1 calc PR B 3
C15S C 0.0823(5) 0.6214(4) 0.84305(19) 0.248(6) Uiso 1 1 d GU . .
H13S H 0.1301 0.5770 0.8506 0.298 Uiso 1 1 calc R . .
C14S C 0.1001(5) 0.6964(5) 0.83571(18) 0.234(6) Uiso 1 1 d GU . .
H14S H 0.1602 0.7032 0.8383 0.281 Uiso 1 1 calc R . .
C13S C 0.0301(5) 0.7615(4) 0.82460(19) 0.216(5) Uiso 1 1 d GU . .
H15S H 0.0423 0.8128 0.8196 0.259 Uiso 1 1 calc R . .
C12S C -0.0578(5) 0.7516(5) 0.8208(2) 0.195(5) Uiso 1 1 d GU . .
H16S H -0.1056 0.7961 0.8132 0.234 Uiso 1 1 calc R . .
C11S C -0.0756(5) 0.6766(5) 0.8282(2) 0.234(6) Uiso 1 1 d GU . .
H17S H -0.1357 0.6699 0.8256 0.281 Uiso 1 1 calc R . .
N3S N -0.0056(5) 0.6115(5) 0.8393(2) 0.265(5) Uiso 1 1 d GU . .
C1T C 0.6988(11) 1.3370(8) 0.0540(8) 0.102(5) Uiso 0.453(5) 1 d PDU B 4
H1T1 H 0.6545 1.3523 0.0239 0.152 Uiso 0.453(5) 1 calc PR B 4
H1T2 H 0.7568 1.3506 0.0373 0.152 Uiso 0.453(5) 1 calc PR B 4
H1T3 H 0.6757 1.3647 0.0879 0.152 Uiso 0.453(5) 1 calc PR B 4
C2T C 0.7134(12) 1.2483(10) 0.0743(16) 0.218(7) Uiso 0.453(5) 1 d PDU B 4
H2T1 H 0.7663 1.2213 0.0509 0.261 Uiso 0.453(5) 1 calc PR B 4
H2T2 H 0.7269 1.2367 0.1164 0.261 Uiso 0.453(5) 1 calc PR B 4
C3T C 0.6289(13) 1.2172(9) 0.0669(14) 0.229(6) Uiso 0.453(5) 1 d PDU B 4
H3T1 H 0.5768 1.2419 0.0922 0.275 Uiso 0.453(5) 1 calc PR B 4
H3T2 H 0.6132 1.2316 0.0252 0.275 Uiso 0.453(5) 1 calc PR B 4
C4T C 0.6454(11) 1.1279(9) 0.0837(15) 0.215(7) Uiso 0.453(5) 1 d PDU B 4
H4T1 H 0.6903 1.1110 0.1140 0.258 Uiso 0.453(5) 1 calc PR B 4
H4T2 H 0.6710 1.1027 0.0484 0.258 Uiso 0.453(5) 1 calc PR B 4
C5T C 0.5568(14) 1.1013(11) 0.1080(11) 0.167(7) Uiso 0.453(5) 1 d PDU B 4
H5T1 H 0.5444 1.1078 0.1503 0.200 Uiso 0.453(5) 1 calc PR B 4
H5T2 H 0.5056 1.1346 0.0863 0.200 Uiso 0.453(5) 1 calc PR B 4
C6T C 0.5628(13) 1.0153(10) 0.1018(9) 0.120(5) Uiso 0.453(5) 1 d PDU B 4
H6T1 H 0.5232 1.0125 0.0715 0.180 Uiso 0.453(5) 1 calc PR B 4
H6T2 H 0.5433 0.9870 0.1397 0.180 Uiso 0.453(5) 1 calc PR B 4
H6T3 H 0.6259 0.9914 0.0900 0.180 Uiso 0.453(5) 1 calc PR B 4
N1 N 0.56653(16) 0.55057(14) 0.33681(11) 0.0215(5) Uani 1 1 d . . .
N2 N 0.51890(17) 0.43507(14) 0.43519(10) 0.0213(5) Uani 1 1 d . . .
N3 N 0.71060(17) 0.35256(14) 0.43474(11) 0.0219(5) Uani 1 1 d . . .
N4 N 0.75386(17) 0.47266(14) 0.33791(11) 0.0220(5) Uani 1 1 d . . .
N5 N 0.61340(18) 0.36983(15) 0.31661(12) 0.0277(5) Uani 1 1 d . . .
N6 N 0.74273(19) 0.77393(16) -0.00257(12) 0.0277(5) Uani 1 1 d . . .
N7 N 0.72294(18) 0.66161(15) 0.10329(11) 0.0258(5) Uani 1 1 d . . .
N8 N 0.76032(17) 0.76714(14) 0.17516(11) 0.0228(5) Uani 1 1 d . . .
N9 N 0.79017(18) 0.87927(15) 0.07109(11) 0.0256(5) Uani 1 1 d . . .
N10 N 0.9185(2) 0.71841(17) 0.07482(13) 0.0343(6) Uani 1 1 d . . .
Zn1 Zn 0.63476(2) 0.444614(19) 0.378771(14) 0.02055(10) Uani 1 1 d . . .
Zn2 Zn 0.77322(3) 0.76286(2) 0.085578(15) 0.02554(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0242(14) 0.0228(14) 0.0178(13) -0.0044(10) -0.0028(11) -0.0060(11)
C2 0.0256(15) 0.0215(13) 0.0196(13) -0.0016(10) -0.0040(11) -0.0037(11)
C3 0.0232(14) 0.0209(13) 0.0211(14) -0.0025(11) -0.0041(11) -0.0026(11)
C4 0.0218(14) 0.0216(13) 0.0190(13) -0.0056(10) -0.0019(10) -0.0032(11)
C5 0.0197(14) 0.0205(13) 0.0224(14) -0.0044(11) -0.0029(11) -0.0029(10)
C6 0.0195(14) 0.0225(13) 0.0210(13) -0.0043(11) -0.0015(10) -0.0037(11)
C7 0.0226(14) 0.0240(14) 0.0207(14) -0.0030(11) -0.0030(11) -0.0054(11)
C8 0.0234(15) 0.0265(15) 0.0235(14) -0.0038(11) 0.0005(11) -0.0032(11)
C9 0.0232(15) 0.0366(17) 0.0255(15) -0.0029(13) 0.0009(12) -0.0043(13)
C10 0.0271(17) 0.0420(19) 0.0285(16) 0.0085(14) 0.0006(13) -0.0090(14)
C11 0.0246(16) 0.0347(17) 0.0323(17) 0.0090(13) -0.0035(13) -0.0049(13)
C12 0.0212(14) 0.0283(15) 0.0228(14) -0.0012(11) -0.0041(11) -0.0057(11)
C13 0.0225(14) 0.0257(14) 0.0195(13) -0.0028(11) -0.0031(11) -0.0074(11)
C14 0.0225(14) 0.0239(14) 0.0177(13) -0.0011(10) -0.0046(10) -0.0060(11)
C15 0.0230(14) 0.0233(14) 0.0188(13) -0.0048(10) -0.0060(11) -0.0025(11)
C16 0.0263(15) 0.0241(14) 0.0208(14) -0.0069(11) -0.0069(11) -0.0008(11)
C17 0.0307(16) 0.0264(15) 0.0216(14) -0.0030(11) -0.0040(12) -0.0017(12)
C18 0.0354(18) 0.0255(15) 0.0255(15) -0.0025(12) -0.0067(13) 0.0038(13)
C19 0.0300(17) 0.0299(16) 0.0276(16) -0.0056(12) -0.0083(13) 0.0056(13)
C20 0.0246(15) 0.0284(15) 0.0270(15) -0.0068(12) -0.0064(12) -0.0003(12)
C21 0.0274(15) 0.0228(14) 0.0203(14) -0.0071(11) -0.0066(11) -0.0013(11)
C22 0.0212(14) 0.0236(14) 0.0223(14) -0.0072(11) -0.0068(11) -0.0014(11)
C23 0.0204(14) 0.0254(14) 0.0238(14) -0.0075(11) -0.0065(11) -0.0031(11)
C24 0.0208(14) 0.0257(14) 0.0247(14) -0.0067(11) -0.0042(11) -0.0061(11)
C25 0.0200(15) 0.0325(16) 0.0325(16) -0.0042(13) -0.0040(12) -0.0065(12)
C26 0.0265(16) 0.0316(16) 0.0297(16) -0.0016(13) -0.0033(12) -0.0102(13)
C27 0.0237(14) 0.0238(14) 0.0204(13) -0.0046(11) -0.0024(11) -0.0080(11)
C28 0.0273(15) 0.0225(14) 0.0177(13) -0.0017(10) -0.0033(11) -0.0093(11)
C29 0.0228(14) 0.0231(14) 0.0190(13) -0.0016(11) -0.0028(11) -0.0058(11)
C30 0.0278(15) 0.0251(14) 0.0229(14) -0.0036(11) -0.0032(11) -0.0079(12)
C31 0.048(2) 0.0298(16) 0.0277(16) -0.0036(13) -0.0063(14) -0.0179(15)
C32 0.059(2) 0.0324(17) 0.0291(17) -0.0073(14) -0.0069(16) -0.0200(16)
C33 0.0403(19) 0.0315(16) 0.0244(15) -0.0071(12) -0.0030(13) -0.0144(14)
C34 0.0423(19) 0.0320(16) 0.0258(16) -0.0090(13) -0.0042(13) -0.0153(14)
C35 0.0341(17) 0.0392(18) 0.0228(15) -0.0093(13) -0.0038(13) -0.0105(14)
C36 0.043(2) 0.0403(19) 0.0265(16) -0.0029(14) -0.0082(14) -0.0159(15)
C37 0.072(3) 0.052(2) 0.0325(19) -0.0017(17) -0.0189(19) -0.030(2)
C38 0.106(4) 0.066(3) 0.042(2) 0.004(2) -0.039(3) -0.044(3)
C39 0.113(4) 0.063(3) 0.044(2) 0.020(2) -0.048(3) -0.043(3)
C40 0.072(3) 0.045(2) 0.042(2) 0.0076(17) -0.030(2) -0.025(2)
C41 0.042(2) 0.0399(19) 0.0290(17) -0.0021(14) -0.0111(14) -0.0142(15)
C42 0.0322(17) 0.0337(17) 0.0224(15) -0.0027(12) -0.0062(12) -0.0073(13)
C43 0.0320(17) 0.0283(15) 0.0236(15) -0.0014(12) -0.0035(12) -0.0076(13)
C44 0.0275(16) 0.0268(15) 0.0251(15) -0.0036(12) -0.0029(12) -0.0054(12)
C45 0.0312(17) 0.0281(16) 0.0299(16) -0.0053(12) -0.0036(13) -0.0067(13)
C46 0.0404(19) 0.0366(18) 0.0287(17) -0.0027(14) -0.0013(14) -0.0134(15)
C47 0.046(2) 0.0378(19) 0.0356(19) -0.0006(15) -0.0005(15) -0.0205(16)
C48 0.043(2) 0.0362(18) 0.0390(19) -0.0060(15) -0.0038(15) -0.0193(16)
C49 0.0403(19) 0.0341(17) 0.0318(17) -0.0082(14) -0.0024(14) -0.0131(15)
C50 0.0300(16) 0.0272(15) 0.0272(15) -0.0049(12) -0.0013(12) -0.0069(12)
C51 0.0274(15) 0.0235(14) 0.0251(15) -0.0040(11) -0.0032(12) -0.0055(12)
C52 0.0294(16) 0.0221(14) 0.0236(14) -0.0070(11) -0.0045(12) -0.0058(12)
C53 0.0264(15) 0.0250(14) 0.0219(14) -0.0068(11) -0.0027(11) -0.0043(11)
C54 0.0322(16) 0.0249(14) 0.0218(14) -0.0065(11) -0.0040(12) -0.0044(12)
C55 0.0295(16) 0.0261(15) 0.0189(14) -0.0031(11) -0.0038(11) -0.0038(12)
C56 0.0225(14) 0.0246(14) 0.0212(14) -0.0039(11) -0.0038(11) -0.0040(11)
C57 0.0226(15) 0.0241(14) 0.0272(15) -0.0039(11) -0.0061(11) -0.0035(11)
C58 0.0264(16) 0.0326(16) 0.0328(17) -0.0114(13) -0.0070(13) -0.0054(13)
C59 0.0248(16) 0.0311(17) 0.044(2) -0.0133(14) -0.0007(14) -0.0014(13)
C60 0.0210(15) 0.0251(15) 0.051(2) -0.0030(14) -0.0083(14) -0.0018(12)
C61 0.0249(16) 0.0338(17) 0.0402(18) -0.0066(14) -0.0138(13) -0.0067(13)
C62 0.0263(16) 0.0280(15) 0.0319(16) -0.0084(12) -0.0067(12) -0.0035(12)
C63 0.0205(14) 0.0239(14) 0.0292(15) 0.0001(12) -0.0076(11) -0.0042(11)
C64 0.0322(17) 0.0289(16) 0.0383(18) -0.0043(13) -0.0098(14) -0.0069(13)
C65 0.038(2) 0.0260(17) 0.061(2) 0.0005(16) -0.0157(17) -0.0111(14)
C66 0.0266(17) 0.0306(18) 0.064(3) 0.0161(16) -0.0134(16) -0.0078(14)
C67 0.0216(15) 0.0441(19) 0.0333(17) 0.0127(14) -0.0063(13) -0.0084(14)
C68 0.0215(15) 0.0314(16) 0.0264(15) 0.0023(12) -0.0064(11) -0.0058(12)
C69 0.0208(14) 0.0220(13) 0.0190(13) 0.0001(10) -0.0013(10) -0.0036(11)
C70 0.0263(15) 0.0235(14) 0.0275(15) -0.0071(12) -0.0029(12) -0.0009(12)
C71 0.0254(15) 0.0292(15) 0.0262(15) -0.0076(12) -0.0029(12) -0.0072(12)
C72 0.0188(14) 0.0247(14) 0.0203(13) 0.0006(11) -0.0012(10) -0.0041(11)
C73 0.0214(14) 0.0194(13) 0.0226(14) -0.0024(10) -0.0009(11) -0.0023(10)
C74 0.0225(14) 0.0218(13) 0.0197(13) -0.0033(10) -0.0017(10) -0.0064(11)
C75 0.051(2) 0.0336(17) 0.0220(15) -0.0062(13) -0.0060(14) -0.0172(15)
C76 0.055(2) 0.050(2) 0.0280(17) -0.0163(15) 0.0064(16) -0.0254(18)
C77 0.052(2) 0.053(2) 0.0298(18) -0.0129(16) 0.0009(16) -0.0278(18)
C78 0.052(2) 0.0323(17) 0.0251(16) -0.0073(13) -0.0091(14) -0.0132(15)
C79 0.047(2) 0.043(2) 0.0352(19) -0.0171(16) -0.0075(16) -0.0043(16)
C80 0.045(2) 0.048(2) 0.0358(19) -0.0156(16) -0.0083(16) -0.0116(17)
C81 0.0334(17) 0.0314(16) 0.0247(15) -0.0018(12) -0.0085(13) -0.0092(13)
C82 0.0322(17) 0.0340(17) 0.0263(16) -0.0034(13) -0.0083(13) 0.0009(13)
C83 0.0292(17) 0.0398(18) 0.0265(16) -0.0049(13) -0.0027(13) -0.0053(14)
C84 0.0325(17) 0.0293(16) 0.0259(15) -0.0003(12) -0.0082(12) -0.0108(13)
C85 0.0292(17) 0.0315(17) 0.0353(18) -0.0011(13) -0.0031(13) -0.0012(13)
C86 0.0325(18) 0.0329(17) 0.0325(17) -0.0014(13) -0.0005(13) -0.0065(14)
C87 0.0367(17) 0.0256(15) 0.0235(15) -0.0058(12) -0.0010(12) -0.0121(13)
C88 0.0405(19) 0.0271(16) 0.0299(17) -0.0051(13) -0.0002(14) -0.0100(14)
C89 0.050(2) 0.0251(16) 0.0395(19) -0.0104(14) 0.0075(16) -0.0121(15)
C90 0.048(2) 0.0386(19) 0.0359(19) -0.0161(15) 0.0031(16) -0.0183(16)
C91 0.043(2) 0.043(2) 0.0355(19) -0.0135(15) -0.0077(15) -0.0158(16)
C92 0.0402(19) 0.0318(17) 0.0321(17) -0.0092(13) -0.0074(14) -0.0098(14)
C93 0.0224(17) 0.0344(19) 0.084(3) -0.0079(19) -0.0117(18) -0.0027(14)
C94 0.023(2) 0.058(3) 0.145(5) -0.050(3) -0.004(3) 0.0037(18)
C95 0.0265(18) 0.046(2) 0.075(3) -0.018(2) -0.0071(18) -0.0093(16)
C96 0.037(2) 0.051(3) 0.117(5) 0.021(3) -0.037(3) -0.008(2)
C97 0.043(2) 0.039(2) 0.085(3) 0.020(2) -0.006(2) -0.0199(18)
C98 0.038(3) 0.044(3) 0.061(4) 0.024(3) 0.000(2) -0.011(2)
C99 0.083(5) 0.024(3) 0.104(6) 0.013(3) 0.030(5) 0.001(3)
C100 0.051(4) 0.074(4) 0.072(5) -0.023(4) 0.012(4) -0.041(3)
C101 0.0185(14) 0.0286(15) 0.0267(15) -0.0017(12) -0.0043(11) -0.0039(11)
C102 0.0254(16) 0.0374(18) 0.0330(17) -0.0027(13) -0.0012(13) -0.0115(13)
C103 0.0221(16) 0.0345(17) 0.0435(19) -0.0076(14) -0.0038(13) -0.0009(13)
C104 0.0264(16) 0.0444(19) 0.0285(16) 0.0006(14) -0.0073(13) -0.0074(14)
C105 0.053(2) 0.0347(18) 0.0298(17) -0.0100(14) -0.0124(15) -0.0108(16)
C106 0.087(3) 0.044(2) 0.041(2) -0.0080(17) -0.018(2) -0.030(2)
C107 0.068(3) 0.041(2) 0.040(2) -0.0126(16) -0.0226(19) -0.0071(19)
C108 0.064(3) 0.051(2) 0.048(2) -0.0298(19) -0.013(2) -0.007(2)
C109 0.0340(18) 0.0341(17) 0.0271(16) 0.0017(13) -0.0086(13) -0.0096(14)
C110 0.048(2) 0.040(2) 0.0374(19) 0.0055(15) -0.0199(17) -0.0096(17)
C111 0.048(2) 0.047(2) 0.0282(18) 0.0048(15) -0.0016(15) -0.0119(17)
C112 0.060(3) 0.0370(19) 0.0335(19) 0.0030(15) -0.0065(17) -0.0185(17)
C113 0.062(3) 0.051(2) 0.052(2) -0.029(2) 0.002(2) -0.021(2)
C114 0.101(4) 0.060(3) 0.090(4) -0.044(3) -0.041(3) 0.004(3)
C115 0.074(3) 0.056(3) 0.082(4) -0.035(3) -0.023(3) -0.017(2)
C116 0.096(4) 0.092(4) 0.048(3) -0.036(3) -0.004(3) -0.028(3)
C117 0.0372(19) 0.047(2) 0.0351(18) -0.0098(15) -0.0076(15) -0.0141(16)
C118 0.048(2) 0.056(2) 0.051(2) -0.0190(19) -0.0116(18) -0.0216(19)
C119 0.062(3) 0.058(3) 0.054(3) -0.029(2) -0.018(2) -0.009(2)
C120 0.057(3) 0.057(3) 0.038(2) -0.0231(19) -0.0035(18) -0.007(2)
C121 0.0376(19) 0.0380(18) 0.0335(18) -0.0115(14) -0.0035(14) -0.0057(15)
C122 0.040(2) 0.075(3) 0.049(2) -0.013(2) -0.0082(18) 0.003(2)
C123 0.041(3) 0.109(5) 0.068(3) -0.015(3) -0.017(2) 0.002(3)
C124 0.034(2) 0.074(3) 0.084(4) 0.000(3) -0.001(2) -0.003(2)
C125 0.043(3) 0.076(3) 0.068(3) 0.006(3) 0.011(2) -0.005(2)
C126 0.040(2) 0.060(3) 0.042(2) 0.0011(19) 0.0024(17) -0.0048(19)
C148 0.064(8) 0.024(6) 0.051(8) 0.003(6) -0.009(7) -0.012(6)
C149 0.045(8) 0.010(5) 0.061(9) -0.010(5) 0.004(7) -0.006(5)
C150 0.042(9) 0.049(9) 0.067(11) -0.001(8) 0.011(8) -0.029(7)
C3S 0.042(5) 0.082(7) 0.115(10) 0.009(7) 0.030(6) 0.027(5)
C2S 0.052(6) 0.184(15) 0.082(8) 0.016(9) 0.029(6) 0.054(8)
C1S 0.067(5) 0.112(6) 0.104(6) 0.008(5) 0.001(5) -0.013(5)
N1S 0.083(4) 0.117(5) 0.121(5) -0.004(4) 0.000(4) -0.011(4)
C5S 0.064(4) 0.091(4) 0.093(5) 0.005(4) -0.003(4) -0.003(4)
C4S 0.053(4) 0.070(4) 0.065(4) 0.011(3) -0.001(3) 0.006(3)
N1 0.0199(12) 0.0238(12) 0.0205(12) -0.0021(9) -0.0007(9) -0.0049(9)
N2 0.0224(12) 0.0210(11) 0.0201(12) -0.0030(9) -0.0038(9) -0.0029(9)
N3 0.0223(12) 0.0225(12) 0.0214(12) -0.0048(9) -0.0049(9) -0.0030(9)
N4 0.0203(12) 0.0241(12) 0.0219(12) -0.0039(9) -0.0045(9) -0.0034(9)
N5 0.0284(14) 0.0282(13) 0.0262(13) -0.0036(10) -0.0079(10) -0.0027(11)
N6 0.0318(14) 0.0287(13) 0.0249(13) -0.0051(10) -0.0035(11) -0.0100(11)
N7 0.0320(14) 0.0275(13) 0.0208(12) -0.0036(10) -0.0034(10) -0.0114(11)
N8 0.0280(13) 0.0214(12) 0.0212(12) -0.0056(9) -0.0025(10) -0.0075(10)
N9 0.0295(14) 0.0269(13) 0.0212(12) -0.0036(10) -0.0051(10) -0.0056(10)
N10 0.0347(16) 0.0318(15) 0.0370(16) -0.0057(12) -0.0041(12) -0.0070(12)
Zn1 0.01881(17) 0.02222(17) 0.02014(17) -0.00170(12) -0.00342(12) -0.00334(12)
Zn2 0.0321(2) 0.02622(19) 0.02073(18) -0.00435(13) -0.00369(14) -0.00981(14)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.376(4) . ?
C1 C28 1.392(4) . ?
C1 C2 1.438(4) . ?
C2 C3 1.350(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.446(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.367(4) . ?
C4 C5 1.406(4) . ?
C5 C6 1.399(4) . ?
C5 C69 1.501(4) . ?
C6 N2 1.380(4) . ?
C6 C7 1.459(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.408(4) . ?
C8 C9 1.379(4) . ?
C8 H4 0.9500 . ?
C9 C10 1.398(5) . ?
C9 H5 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H6 0.9500 . ?
C11 C12 1.408(4) . ?
C11 H7 0.9500 . ?
C12 C13 1.469(4) . ?
C13 N2 1.375(4) . ?
C13 C14 1.408(4) . ?
C14 C15 1.414(4) . ?
C14 C63 1.500(4) . ?
C15 N3 1.361(4) . ?
C15 C16 1.473(4) . ?
C16 C21 1.408(4) . ?
C16 C17 1.408(4) . ?
C17 C18 1.385(4) . ?
C17 H8 0.9500 . ?
C18 C19 1.395(5) . ?
C18 H9 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H10 0.9500 . ?
C20 C21 1.402(4) . ?
C20 H11 0.9500 . ?
C21 C22 1.467(4) . ?
C22 N3 1.380(4) . ?
C22 C23 1.396(4) . ?
C23 C24 1.410(4) . ?
C23 C57 1.492(4) . ?
C24 N4 1.362(4) . ?
C24 C25 1.443(4) . ?
C25 C26 1.358(4) . ?
C25 H12 0.9500 . ?
C26 C27 1.427(4) . ?
C26 H13 0.9500 . ?
C27 N4 1.379(4) . ?
C27 C28 1.407(4) . ?
C28 C29 1.503(4) . ?
C29 C56 1.395(4) . ?
C29 C30 1.402(4) . ?
C30 N7 1.371(4) . ?
C30 C31 1.438(4) . ?
C31 C32 1.355(5) . ?
C31 H14 0.9500 . ?
C32 C33 1.442(5) . ?
C32 H15 0.9500 . ?
C33 N7 1.363(4) . ?
C33 C34 1.405(5) . ?
C34 C35 1.387(5) . ?
C34 C75 1.506(4) . ?
C35 N6 1.384(4) . ?
C35 C36 1.466(5) . ?
C36 C41 1.407(5) . ?
C36 C37 1.410(5) . ?
C37 C38 1.377(6) . ?
C37 H16 0.9500 . ?
C38 C39 1.386(7) . ?
C38 H17 0.9500 . ?
C39 C40 1.377(6) . ?
C39 H18 0.9500 . ?
C40 C41 1.406(5) . ?
C40 H19 0.9500 . ?
C41 C42 1.470(4) . ?
C42 N6 1.371(4) . ?
C42 C43 1.403(5) . ?
C43 C44 1.406(4) . ?
C43 C81 1.494(4) . ?
C44 N9 1.362(4) . ?
C44 C45 1.473(4) . ?
C45 C50 1.401(5) . ?
C45 C46 1.407(5) . ?
C46 C47 1.380(5) . ?
C46 H20 0.9500 . ?
C47 C48 1.398(5) . ?
C47 H21 0.9500 . ?
C48 C49 1.377(5) . ?
C48 H22 0.9500 . ?
C49 C50 1.399(5) . ?
C49 H23 0.9500 . ?
C50 C51 1.471(4) . ?
C51 N9 1.377(4) . ?
C51 C52 1.401(4) . ?
C52 C53 1.407(4) . ?
C52 C87 1.498(4) . ?
C53 N8 1.372(4) . ?
C53 C54 1.442(4) . ?
C54 C55 1.351(4) . ?
C54 H24 0.9500 . ?
C55 C56 1.433(4) . ?
C55 H25 0.9500 . ?
C56 N8 1.375(4) . ?
C57 C58 1.389(4) . ?
C57 C62 1.391(4) . ?
C58 C59 1.392(5) . ?
C58 H34 0.9500 . ?
C59 C60 1.385(5) . ?
C59 H35 0.9500 . ?
C60 C61 1.398(5) . ?
C60 C93 1.532(5) . ?
C61 C62 1.384(4) . ?
C61 H36 0.9500 . ?
C62 H37 0.9500 . ?
C63 C68 1.386(4) . ?
C63 C64 1.392(4) . ?
C64 C65 1.392(5) . ?
C64 H30 0.9500 . ?
C65 C66 1.381(6) . ?
C65 H31 0.9500 . ?
C66 C67 1.389(6) . ?
C66 C97 1.534(5) . ?
C67 C68 1.387(4) . ?
C67 H32 0.9500 . ?
C68 H33 0.9500 . ?
C69 C74 1.389(4) . ?
C69 C70 1.391(4) . ?
C70 C71 1.375(4) . ?
C70 H29 0.9500 . ?
C71 C72 1.402(4) . ?
C71 H28 0.9500 . ?
C72 C73 1.390(4) . ?
C72 C101 1.530(4) . ?
C73 C74 1.389(4) . ?
C73 H27 0.9500 . ?
C74 H26 0.9500 . ?
C75 C80 1.371(5) . ?
C75 C76 1.396(5) . ?
C76 C77 1.389(5) . ?
C76 H38 0.9500 . ?
C77 C78 1.391(5) . ?
C77 H39 0.9500 . ?
C78 C79 1.380(5) . ?
C78 C105 1.534(4) . ?
C79 C80 1.405(5) . ?
C79 H40 0.9500 . ?
C80 H41 0.9500 . ?
C81 C82 1.384(5) . ?
C81 C86 1.391(5) . ?
C82 C83 1.387(5) . ?
C82 H42 0.9500 . ?
C83 C84 1.391(5) . ?
C83 H43 0.9500 . ?
C84 C85 1.393(5) . ?
C84 C109 1.532(4) . ?
C85 C86 1.388(5) . ?
C85 H44 0.9500 . ?
C86 H45 0.9500 . ?
C87 C88 1.386(5) . ?
C87 C92 1.392(5) . ?
C88 C89 1.394(5) . ?
C88 H46 0.9500 . ?
C89 C90 1.388(6) . ?
C89 H47 0.9500 . ?
C90 C91 1.382(5) . ?
C90 C113 1.555(5) . ?
C91 C92 1.387(5) . ?
C91 H48 0.9500 . ?
C92 H49 0.9500 . ?
C93 C96 1.530(7) . ?
C93 C95 1.536(5) . ?
C93 C94 1.538(7) . ?
C94 H50D 0.9800 . ?
C94 H52E 0.9800 . ?
C94 H51F 0.9800 . ?
C95 H53A 0.9800 . ?
C95 H55B 0.9800 . ?
C95 H54C 0.9800 . ?
C96 H57A 0.9800 . ?
C96 H56B 0.9800 . ?
C96 H58C 0.9800 . ?
C97 C150 1.229(18) . ?
C97 C99 1.459(8) . ?
C97 C100 1.558(8) . ?
C97 C148 1.591(6) . ?
C97 C98 1.623(8) . ?
C97 C149 1.842(15) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C103 1.530(4) . ?
C101 C102 1.537(4) . ?
C101 C104 1.538(4) . ?
C102 H69A 0.9800 . ?
C102 H68B 0.9800 . ?
C102 H70C 0.9800 . ?
C103 H71A 0.9800 . ?
C103 H72B 0.9800 . ?
C103 H73C 0.9800 . ?
C104 H74A 0.9800 . ?
C104 H76B 0.9800 . ?
C104 H75C 0.9800 . ?
C105 C108 1.529(6) . ?
C105 C107 1.533(5) . ?
C105 C106 1.537(6) . ?
C106 H79A 0.9800 . ?
C106 H78B 0.9800 . ?
C106 H77C 0.9800 . ?
C107 H82D 0.9800 . ?
C107 H80E 0.9800 . ?
C107 H81F 0.9800 . ?
C108 H84G 0.9800 . ?
C108 H83H 0.9800 . ?
C108 H85I 0.9800 . ?
C109 C112 1.528(5) . ?
C109 C111 1.530(5) . ?
C109 C110 1.533(5) . ?
C110 H86A 0.9800 . ?
C110 H87B 0.9800 . ?
C110 H88C 0.9800 . ?
C111 H90A 0.9800 . ?
C111 H91B 0.9800 . ?
C111 H89C 0.9800 . ?
C112 H92A 0.9800 . ?
C112 H94B 0.9800 . ?
C112 H93C 0.9800 . ?
C113 C114 1.498(7) . ?
C113 C115 1.527(7) . ?
C113 C116 1.539(7) . ?
C114 H96J 0.9800 . ?
C114 H97K 0.9800 . ?
C114 H95L 0.9800 . ?
C115 H98G 0.9800 . ?
C115 H160 0.9800 . ?
C115 H99I 0.9800 . ?
C116 H101 0.9800 . ?
C116 H102 0.9800 . ?
C116 H103 0.9800 . ?
C117 N5 1.333(4) . ?
C117 C118 1.385(5) . ?
C117 H124 0.9500 . ?
C118 C119 1.368(6) . ?
C118 H105 0.9500 . ?
C119 C120 1.381(7) . ?
C119 H106 0.9500 . ?
C120 C121 1.388(5) . ?
C120 H107 0.9500 . ?
C121 N5 1.334(4) . ?
C121 H108 0.9500 . ?
C122 N10 1.336(5) . ?
C122 C123 1.364(6) . ?
C122 H109 0.9500 . ?
C123 C124 1.366(8) . ?
C123 H110 0.9500 . ?
C124 C125 1.364(8) . ?
C124 H111 0.9500 . ?
C125 C126 1.387(6) . ?
C125 H112 0.9500 . ?
C126 N10 1.331(5) . ?
C126 H113 0.9500 . ?
C148 H14A 0.9800 . ?
C148 H14B 0.9800 . ?
C148 H14C 0.9800 . ?
C149 H14D 0.9800 . ?
C149 H14E 0.9800 . ?
C149 H14F 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C3S C2S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H1S 0.9500 . ?
C2S C1S 1.3900 . ?
C2S H2S 0.9500 . ?
C1S N1S 1.3900 . ?
C1S H3S 0.9500 . ?
N1S C5S 1.3900 . ?
C5S C4S 1.3900 . ?
C5S H5S 0.9500 . ?
C4S H6S 0.9500 . ?
N2S C10S 1.3900 . ?
N2S C6S 1.3900 . ?
C10S C9S 1.3900 . ?
C10S H8S 0.9500 . ?
C9S C8S 1.3900 . ?
C9S H9S 0.9500 . ?
C8S C7S 1.3900 . ?
C8S H10S 0.9500 . ?
C7S C6S 1.3900 . ?
C7S H11S 0.9500 . ?
C6S H12S 0.9500 . ?
C15S C14S 1.3900 . ?
C15S N3S 1.3901 . ?
C15S H13S 0.9500 . ?
C14S C13S 1.3900 . ?
C14S H14S 0.9500 . ?
C13S C12S 1.3900 . ?
C13S H15S 0.9500 . ?
C12S C11S 1.3900 . ?
C12S H16S 0.9500 . ?
C11S N3S 1.3900 . ?
C11S H17S 0.9500 . ?
C1T C2T 1.533(12) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.533(13) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.532(12) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T C5T 1.533(12) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5T C6T 1.533(12) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 0.9800 . ?
N1 Zn1 2.066(2) . ?
N2 Zn1 2.080(2) . ?
N3 Zn1 2.103(2) . ?
N4 Zn1 2.056(2) . ?
N5 Zn1 2.194(3) . ?
N6 Zn2 2.096(3) . ?
N7 Zn2 2.058(3) . ?
N8 Zn2 2.060(2) . ?
N9 Zn2 2.097(3) . ?
N10 Zn2 2.163(3) . ?

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
N1 C1 C28 125.2(3) . . ?
N1 C1 C2 110.1(3) . . ?
C28 C1 C2 124.7(3) . . ?
C3 C2 C1 106.9(3) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.6(3) . . ?
N1 C4 C3 109.9(2) . . ?
C5 C4 C3 124.4(3) . . ?
C6 C5 C4 126.3(3) . . ?
C6 C5 C69 117.4(3) . . ?
C4 C5 C69 115.9(2) . . ?
N2 C6 C5 125.4(3) . . ?
N2 C6 C7 109.2(2) . . ?
C5 C6 C7 125.1(3) . . ?
C8 C7 C12 121.1(3) . . ?
C8 C7 C6 132.2(3) . . ?
C12 C7 C6 106.7(3) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H4 120.5 . . ?
C7 C8 H4 120.5 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H5 119.9 . . ?
C10 C9 H5 119.9 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H6 119.2 . . ?
C9 C10 H6 119.2 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H7 120.5 . . ?
C12 C11 H7 120.5 . . ?
C7 C12 C11 119.0(3) . . ?
C7 C12 C13 106.0(3) . . ?
C11 C12 C13 135.0(3) . . ?
N2 C13 C14 124.5(3) . . ?
N2 C13 C12 109.4(2) . . ?
C14 C13 C12 126.1(3) . . ?
C13 C14 C15 127.3(3) . . ?
C13 C14 C63 116.2(3) . . ?
C15 C14 C63 116.5(3) . . ?
N3 C15 C14 124.8(3) . . ?
N3 C15 C16 109.2(3) . . ?
C14 C15 C16 125.8(3) . . ?
C21 C16 C17 119.8(3) . . ?
C21 C16 C15 106.3(3) . . ?
C17 C16 C15 133.9(3) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H8 120.6 . . ?
C16 C17 H8 120.6 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H9 119.4 . . ?
C19 C18 H9 119.4 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H10 119.6 . . ?
C18 C19 H10 119.7 . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 H11 120.4 . . ?
C21 C20 H11 120.4 . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 C22 133.3(3) . . ?
C16 C21 C22 106.3(3) . . ?
N3 C22 C23 124.8(3) . . ?
N3 C22 C21 109.0(3) . . ?
C23 C22 C21 126.2(3) . . ?
C22 C23 C24 126.7(3) . . ?
C22 C23 C57 119.0(3) . . ?
C24 C23 C57 114.3(3) . . ?
N4 C24 C23 126.2(3) . . ?
N4 C24 C25 109.7(3) . . ?
C23 C24 C25 124.1(3) . . ?
C26 C25 C24 107.1(3) . . ?
C26 C25 H12 126.5 . . ?
C24 C25 H12 126.5 . . ?
C25 C26 C27 106.8(3) . . ?
C25 C26 H13 126.6 . . ?
C27 C26 H13 126.6 . . ?
N4 C27 C28 125.2(3) . . ?
N4 C27 C26 110.1(3) . . ?
C28 C27 C26 124.8(3) . . ?
C1 C28 C27 125.2(3) . . ?
C1 C28 C29 117.9(3) . . ?
C27 C28 C29 117.0(3) . . ?
C56 C29 C30 125.0(3) . . ?
C56 C29 C28 118.1(3) . . ?
C30 C29 C28 116.8(3) . . ?
N7 C30 C29 125.1(3) . . ?
N7 C30 C31 110.2(3) . . ?
C29 C30 C31 124.7(3) . . ?
C32 C31 C30 106.6(3) . . ?
C32 C31 H14 126.7 . . ?
C30 C31 H14 126.7 . . ?
C31 C32 C33 106.9(3) . . ?
C31 C32 H15 126.5 . . ?
C33 C32 H15 126.5 . . ?
N7 C33 C34 125.5(3) . . ?
N7 C33 C32 110.0(3) . . ?
C34 C33 C32 124.2(3) . . ?
C35 C34 C33 126.6(3) . . ?
C35 C34 C75 117.5(3) . . ?
C33 C34 C75 115.8(3) . . ?
N6 C35 C34 124.5(3) . . ?
N6 C35 C36 109.0(3) . . ?
C34 C35 C36 126.5(3) . . ?
C41 C36 C37 120.3(3) . . ?
C41 C36 C35 106.6(3) . . ?
C37 C36 C35 133.1(3) . . ?
C38 C37 C36 118.5(4) . . ?
C38 C37 H16 120.8 . . ?
C36 C37 H16 120.8 . . ?
C37 C38 C39 121.4(4) . . ?
C37 C38 H17 119.3 . . ?
C39 C38 H17 119.3 . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H18 119.4 . . ?
C38 C39 H18 119.4 . . ?
C39 C40 C41 119.0(4) . . ?
C39 C40 H19 120.5 . . ?
C41 C40 H19 120.5 . . ?
C40 C41 C36 119.8(3) . . ?
C40 C41 C42 133.9(3) . . ?
C36 C41 C42 106.3(3) . . ?
N6 C42 C43 124.8(3) . . ?
N6 C42 C41 109.3(3) . . ?
C43 C42 C41 125.8(3) . . ?
C42 C43 C44 127.8(3) . . ?
C42 C43 C81 115.7(3) . . ?
C44 C43 C81 116.5(3) . . ?
N9 C44 C43 124.6(3) . . ?
N9 C44 C45 109.7(3) . . ?
C43 C44 C45 125.7(3) . . ?
C50 C45 C46 119.8(3) . . ?
C50 C45 C44 106.1(3) . . ?
C46 C45 C44 134.0(3) . . ?
C47 C46 C45 118.9(3) . . ?
C47 C46 H20 120.6 . . ?
C45 C46 H20 120.6 . . ?
C46 C47 C48 121.0(3) . . ?
C46 C47 H21 119.5 . . ?
C48 C47 H21 119.5 . . ?
C49 C48 C47 120.8(3) . . ?
C49 C48 H22 119.6 . . ?
C47 C48 H22 119.6 . . ?
C48 C49 C50 118.9(3) . . ?
C48 C49 H23 120.6 . . ?
C50 C49 H23 120.6 . . ?
C49 C50 C45 120.6(3) . . ?
C49 C50 C51 132.9(3) . . ?
C45 C50 C51 106.3(3) . . ?
N9 C51 C52 124.3(3) . . ?
N9 C51 C50 109.2(3) . . ?
C52 C51 C50 126.4(3) . . ?
C51 C52 C53 125.7(3) . . ?
C51 C52 C87 119.2(3) . . ?
C53 C52 C87 115.1(3) . . ?
N8 C53 C52 126.0(3) . . ?
N8 C53 C54 109.5(3) . . ?
C52 C53 C54 124.5(3) . . ?
C55 C54 C53 107.1(3) . . ?
C55 C54 H24 126.5 . . ?
C53 C54 H24 126.5 . . ?
C54 C55 C56 107.3(3) . . ?
C54 C55 H25 126.4 . . ?
C56 C55 H25 126.4 . . ?
N8 C56 C29 125.8(3) . . ?
N8 C56 C55 109.8(3) . . ?
C29 C56 C55 124.4(3) . . ?
C58 C57 C62 118.4(3) . . ?
C58 C57 C23 121.1(3) . . ?
C62 C57 C23 120.5(3) . . ?
C57 C58 C59 120.8(3) . . ?
C57 C58 H34 119.6 . . ?
C59 C58 H34 119.6 . . ?
C60 C59 C58 121.0(3) . . ?
C60 C59 H35 119.5 . . ?
C58 C59 H35 119.5 . . ?
C59 C60 C61 117.8(3) . . ?
C59 C60 C93 122.8(3) . . ?
C61 C60 C93 119.3(3) . . ?
C62 C61 C60 121.3(3) . . ?
C62 C61 H36 119.3 . . ?
C60 C61 H36 119.3 . . ?
C61 C62 C57 120.5(3) . . ?
C61 C62 H37 119.7 . . ?
C57 C62 H37 119.7 . . ?
C68 C63 C64 118.5(3) . . ?
C68 C63 C14 122.2(3) . . ?
C64 C63 C14 119.2(3) . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H30 120.0 . . ?
C63 C64 H30 120.0 . . ?
C66 C65 C64 121.9(3) . . ?
C66 C65 H31 119.0 . . ?
C64 C65 H31 119.0 . . ?
C65 C66 C67 117.6(3) . . ?
C65 C66 C97 120.6(4) . . ?
C67 C66 C97 121.8(4) . . ?
C68 C67 C66 121.2(3) . . ?
C68 C67 H32 119.4 . . ?
C66 C67 H32 119.4 . . ?
C63 C68 C67 120.8(3) . . ?
C63 C68 H33 119.6 . . ?
C67 C68 H33 119.6 . . ?
C74 C69 C70 117.8(3) . . ?
C74 C69 C5 123.5(3) . . ?
C70 C69 C5 118.7(3) . . ?
C71 C70 C69 121.5(3) . . ?
C71 C70 H29 119.2 . . ?
C69 C70 H29 119.2 . . ?
C70 C71 C72 121.3(3) . . ?
C70 C71 H28 119.4 . . ?
C72 C71 H28 119.4 . . ?
C73 C72 C71 116.9(3) . . ?
C73 C72 C101 123.7(3) . . ?
C71 C72 C101 119.3(3) . . ?
C74 C73 C72 121.8(3) . . ?
C74 C73 H27 119.1 . . ?
C72 C73 H27 119.1 . . ?
C69 C74 C73 120.7(3) . . ?
C69 C74 H26 119.7 . . ?
C73 C74 H26 119.7 . . ?
C80 C75 C76 118.5(3) . . ?
C80 C75 C34 120.4(3) . . ?
C76 C75 C34 121.0(3) . . ?
C77 C76 C75 120.5(4) . . ?
C77 C76 H38 119.7 . . ?
C75 C76 H38 119.7 . . ?
C76 C77 C78 121.2(4) . . ?
C76 C77 H39 119.4 . . ?
C78 C77 H39 119.4 . . ?
C79 C78 C77 117.7(3) . . ?
C79 C78 C105 122.6(3) . . ?
C77 C78 C105 119.7(3) . . ?
C78 C79 C80 121.4(4) . . ?
C78 C79 H40 119.3 . . ?
C80 C79 H40 119.3 . . ?
C75 C80 C79 120.5(4) . . ?
C75 C80 H41 119.8 . . ?
C79 C80 H41 119.8 . . ?
C82 C81 C86 118.6(3) . . ?
C82 C81 C43 121.1(3) . . ?
C86 C81 C43 120.3(3) . . ?
C81 C82 C83 121.1(3) . . ?
C81 C82 H42 119.4 . . ?
C83 C82 H42 119.4 . . ?
C82 C83 C84 120.8(3) . . ?
C82 C83 H43 119.6 . . ?
C84 C83 H43 119.6 . . ?
C83 C84 C85 117.8(3) . . ?
C83 C84 C109 123.1(3) . . ?
C85 C84 C109 119.1(3) . . ?
C86 C85 C84 121.4(3) . . ?
C86 C85 H44 119.3 . . ?
C84 C85 H44 119.3 . . ?
C85 C86 C81 120.2(3) . . ?
C85 C86 H45 119.9 . . ?
C81 C86 H45 119.9 . . ?
C88 C87 C92 118.0(3) . . ?
C88 C87 C52 121.3(3) . . ?
C92 C87 C52 120.7(3) . . ?
C87 C88 C89 120.7(3) . . ?
C87 C88 H46 119.6 . . ?
C89 C88 H46 119.6 . . ?
C90 C89 C88 121.3(3) . . ?
C90 C89 H47 119.3 . . ?
C88 C89 H47 119.3 . . ?
C91 C90 C89 117.6(3) . . ?
C91 C90 C113 118.3(4) . . ?
C89 C90 C113 124.0(4) . . ?
C90 C91 C92 121.5(4) . . ?
C90 C91 H48 119.2 . . ?
C92 C91 H48 119.2 . . ?
C91 C92 C87 120.8(3) . . ?
C91 C92 H49 119.6 . . ?
C87 C92 H49 119.6 . . ?
C96 C93 C60 109.1(4) . . ?
C96 C93 C95 109.4(4) . . ?
C60 C93 C95 109.4(3) . . ?
C96 C93 C94 110.5(4) . . ?
C60 C93 C94 111.5(4) . . ?
C95 C93 C94 106.9(4) . . ?
C93 C94 H50D 109.5 . . ?
C93 C94 H52E 109.5 . . ?
H50D C94 H52E 109.5 . . ?
C93 C94 H51F 109.5 . . ?
H50D C94 H51F 109.5 . . ?
H52E C94 H51F 109.5 . . ?
C93 C95 H53A 109.5 . . ?
C93 C95 H55B 109.5 . . ?
H53A C95 H55B 109.5 . . ?
C93 C95 H54C 109.5 . . ?
H53A C95 H54C 109.5 . . ?
H55B C95 H54C 109.5 . . ?
C93 C96 H57A 109.5 . . ?
C93 C96 H56B 109.5 . . ?
H57A C96 H56B 109.5 . . ?
C93 C96 H58C 109.5 . . ?
H57A C96 H58C 109.5 . . ?
H56B C96 H58C 109.5 . . ?
C150 C97 C99 131.7(10) . . ?
C150 C97 C66 114.8(9) . . ?
C99 C97 C66 110.2(4) . . ?
C150 C97 C100 33.5(11) . . ?
C99 C97 C100 115.1(6) . . ?
C66 C97 C100 107.9(4) . . ?
C150 C97 C148 126.3(11) . . ?
C99 C97 C148 49.3(5) . . ?
C66 C97 C148 107.4(3) . . ?
C100 C97 C148 144.7(4) . . ?
C150 C97 C98 71.8(12) . . ?
C99 C97 C98 107.5(5) . . ?
C66 C97 C98 111.1(4) . . ?
C100 C97 C98 104.8(5) . . ?
C148 C97 C98 62.8(3) . . ?
C150 C97 C149 103.6(12) . . ?
C99 C97 C149 45.6(6) . . ?
C66 C97 C149 106.3(6) . . ?
C100 C97 C149 74.5(6) . . ?
C148 C97 C149 94.5(6) . . ?
C98 C97 C149 140.5(6) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
C72 C101 C103 112.7(3) . . ?
C72 C101 C102 109.6(2) . . ?
C103 C101 C102 107.6(3) . . ?
C72 C101 C104 109.0(2) . . ?
C103 C101 C104 108.7(3) . . ?
C102 C101 C104 109.2(3) . . ?
C101 C102 H69A 109.5 . . ?
C101 C102 H68B 109.5 . . ?
H69A C102 H68B 109.5 . . ?
C101 C102 H70C 109.5 . . ?
H69A C102 H70C 109.5 . . ?
H68B C102 H70C 109.5 . . ?
C101 C103 H71A 109.5 . . ?
C101 C103 H72B 109.5 . . ?
H71A C103 H72B 109.5 . . ?
C101 C103 H73C 109.5 . . ?
H71A C103 H73C 109.5 . . ?
H72B C103 H73C 109.5 . . ?
C101 C104 H74A 109.5 . . ?
C101 C104 H76B 109.5 . . ?
H74A C104 H76B 109.5 . . ?
C101 C104 H75C 109.5 . . ?
H74A C104 H75C 109.5 . . ?
H76B C104 H75C 109.5 . . ?
C108 C105 C107 108.1(3) . . ?
C108 C105 C78 111.8(3) . . ?
C107 C105 C78 108.7(3) . . ?
C108 C105 C106 108.6(3) . . ?
C107 C105 C106 109.5(4) . . ?
C78 C105 C106 110.1(3) . . ?
C105 C106 H79A 109.5 . . ?
C105 C106 H78B 109.5 . . ?
H79A C106 H78B 109.5 . . ?
C105 C106 H77C 109.5 . . ?
H79A C106 H77C 109.5 . . ?
H78B C106 H77C 109.5 . . ?
C105 C107 H82D 109.5 . . ?
C105 C107 H80E 109.5 . . ?
H82D C107 H80E 109.5 . . ?
C105 C107 H81F 109.5 . . ?
H82D C107 H81F 109.5 . . ?
H80E C107 H81F 109.5 . . ?
C105 C108 H84G 109.5 . . ?
C105 C108 H83H 109.5 . . ?
H84G C108 H83H 109.5 . . ?
C105 C108 H85I 109.5 . . ?
H84G C108 H85I 109.5 . . ?
H83H C108 H85I 109.5 . . ?
C112 C109 C111 108.6(3) . . ?
C112 C109 C84 109.5(3) . . ?
C111 C109 C84 111.5(3) . . ?
C112 C109 C110 109.7(3) . . ?
C111 C109 C110 108.0(3) . . ?
C84 C109 C110 109.4(3) . . ?
C109 C110 H86A 109.5 . . ?
C109 C110 H87B 109.5 . . ?
H86A C110 H87B 109.5 . . ?
C109 C110 H88C 109.5 . . ?
H86A C110 H88C 109.5 . . ?
H87B C110 H88C 109.5 . . ?
C109 C111 H90A 109.5 . . ?
C109 C111 H91B 109.5 . . ?
H90A C111 H91B 109.5 . . ?
C109 C111 H89C 109.5 . . ?
H90A C111 H89C 109.5 . . ?
H91B C111 H89C 109.5 . . ?
C109 C112 H92A 109.5 . . ?
C109 C112 H94B 109.5 . . ?
H92A C112 H94B 109.5 . . ?
C109 C112 H93C 109.5 . . ?
H92A C112 H93C 109.5 . . ?
H94B C112 H93C 109.5 . . ?
C114 C113 C115 109.6(4) . . ?
C114 C113 C116 109.6(5) . . ?
C115 C113 C116 107.3(4) . . ?
C114 C113 C90 111.7(4) . . ?
C115 C113 C90 110.7(4) . . ?
C116 C113 C90 107.9(3) . . ?
C113 C114 H96J 109.5 . . ?
C113 C114 H97K 109.5 . . ?
H96J C114 H97K 109.5 . . ?
C113 C114 H95L 109.5 . . ?
H96J C114 H95L 109.5 . . ?
H97K C114 H95L 109.5 . . ?
C113 C115 H98G 109.5 . . ?
C113 C115 H160 109.5 . . ?
H98G C115 H160 109.5 . . ?
C113 C115 H99I 109.5 . . ?
H98G C115 H99I 109.5 . . ?
H160 C115 H99I 109.5 . . ?
C113 C116 H101 109.5 . . ?
C113 C116 H102 109.5 . . ?
H101 C116 H102 109.5 . . ?
C113 C116 H103 109.5 . . ?
H101 C116 H103 109.5 . . ?
H102 C116 H103 109.5 . . ?
N5 C117 C118 122.9(4) . . ?
N5 C117 H124 118.5 . . ?
C118 C117 H124 118.5 . . ?
C119 C118 C117 119.0(4) . . ?
C119 C118 H105 120.5 . . ?
C117 C118 H105 120.5 . . ?
C118 C119 C120 119.1(4) . . ?
C118 C119 H106 120.5 . . ?
C120 C119 H106 120.5 . . ?
C119 C120 C121 118.3(4) . . ?
C119 C120 H107 120.8 . . ?
C121 C120 H107 120.8 . . ?
N5 C121 C120 123.0(4) . . ?
N5 C121 H108 118.5 . . ?
C120 C121 H108 118.5 . . ?
N10 C122 C123 123.8(5) . . ?
N10 C122 H109 118.1 . . ?
C123 C122 H109 118.1 . . ?
C122 C123 C124 118.9(5) . . ?
C122 C123 H110 120.5 . . ?
C124 C123 H110 120.5 . . ?
C125 C124 C123 118.9(5) . . ?
C125 C124 H111 120.6 . . ?
C123 C124 H111 120.6 . . ?
C124 C125 C126 118.8(5) . . ?
C124 C125 H112 120.6 . . ?
C126 C125 H112 120.6 . . ?
N10 C126 C125 122.9(4) . . ?
N10 C126 H113 118.5 . . ?
C125 C126 H113 118.5 . . ?
C97 C148 H14A 109.5 . . ?
C97 C148 H14B 109.5 . . ?
H14A C148 H14B 109.5 . . ?
C97 C148 H14C 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C97 C149 H14D 109.5 . . ?
C97 C149 H14E 109.5 . . ?
H14D C149 H14E 109.5 . . ?
C97 C149 H14F 109.5 . . ?
H14D C149 H14F 109.5 . . ?
H14E C149 H14F 109.5 . . ?
C97 C150 H15A 109.5 . . ?
C97 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C97 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H1S 120.0 . . ?
C4S C3S H1S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C1S N1S 120.0 . . ?
C2S C1S H3S 120.0 . . ?
N1S C1S H3S 120.0 . . ?
C5S N1S C1S 120.0 . . ?
N1S C5S C4S 120.0 . . ?
N1S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H6S 120.0 . . ?
C3S C4S H6S 120.0 . . ?
C10S N2S C6S 120.0 . . ?
N2S C10S C9S 120.0 . . ?
N2S C10S H8S 120.0 . . ?
C9S C10S H8S 120.0 . . ?
C8S C9S C10S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C9S C8S C7S 120.0 . . ?
C9S C8S H10S 120.0 . . ?
C7S C8S H10S 120.0 . . ?
C8S C7S C6S 120.0 . . ?
C8S C7S H11S 120.0 . . ?
C6S C7S H11S 120.0 . . ?
N2S C6S C7S 120.0 . . ?
N2S C6S H12S 120.0 . . ?
C7S C6S H12S 120.0 . . ?
C14S C15S N3S 120.0 . . ?
C14S C15S H13S 120.0 . . ?
N3S C15S H13S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
C14S C13S C12S 120.0 . . ?
C14S C13S H15S 120.0 . . ?
C12S C13S H15S 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H16S 120.0 . . ?
C11S C12S H16S 120.0 . . ?
N3S C11S C12S 120.0 . . ?
N3S C11S H17S 120.0 . . ?
C12S C11S H17S 120.0 . . ?
C11S N3S C15S 120.0 . . ?
C3T C2T C1T 111.1(14) . . ?
C3T C2T H2T1 109.4 . . ?
C1T C2T H2T1 109.4 . . ?
C3T C2T H2T2 109.4 . . ?
C1T C2T H2T2 109.4 . . ?
H2T1 C2T H2T2 108.0 . . ?
C4T C3T C2T 111.2(14) . . ?
C4T C3T H3T1 109.4 . . ?
C2T C3T H3T1 109.4 . . ?
C4T C3T H3T2 109.4 . . ?
C2T C3T H3T2 109.4 . . ?
H3T1 C3T H3T2 108.0 . . ?
C3T C4T C5T 111.2(14) . . ?
C3T C4T H4T1 109.4 . . ?
C5T C4T H4T1 109.4 . . ?
C3T C4T H4T2 109.4 . . ?
C5T C4T H4T2 109.4 . . ?
H4T1 C4T H4T2 108.0 . . ?
C6T C5T C4T 111.2(14) . . ?
C6T C5T H5T1 109.4 . . ?
C4T C5T H5T1 109.4 . . ?
C6T C5T H5T2 109.4 . . ?
C4T C5T H5T2 109.4 . . ?
H5T1 C5T H5T2 108.0 . . ?
C4 N1 C1 106.0(2) . . ?
C4 N1 Zn1 125.71(19) . . ?
C1 N1 Zn1 126.79(19) . . ?
C13 N2 C6 108.4(2) . . ?
C13 N2 Zn1 125.44(19) . . ?
C6 N2 Zn1 125.60(19) . . ?
C15 N3 C22 109.1(2) . . ?
C15 N3 Zn1 124.1(2) . . ?
C22 N3 Zn1 125.8(2) . . ?
C24 N4 C27 106.4(2) . . ?
C24 N4 Zn1 126.4(2) . . ?
C27 N4 Zn1 127.05(19) . . ?
C117 N5 C121 117.7(3) . . ?
C117 N5 Zn1 121.2(2) . . ?
C121 N5 Zn1 121.2(2) . . ?
C42 N6 C35 108.7(3) . . ?
C42 N6 Zn2 125.3(2) . . ?
C35 N6 Zn2 125.9(2) . . ?
C33 N7 C30 106.2(3) . . ?
C33 N7 Zn2 125.7(2) . . ?
C30 N7 Zn2 127.3(2) . . ?
C53 N8 C56 106.4(2) . . ?
C53 N8 Zn2 126.4(2) . . ?
C56 N8 Zn2 127.16(19) . . ?
C44 N9 C51 108.5(3) . . ?
C44 N9 Zn2 124.4(2) . . ?
C51 N9 Zn2 124.7(2) . . ?
C126 N10 C122 116.6(4) . . ?
C126 N10 Zn2 121.9(3) . . ?
C122 N10 Zn2 120.9(3) . . ?
N4 Zn1 N1 87.90(10) . . ?
N4 Zn1 N2 165.13(10) . . ?
N1 Zn1 N2 89.73(9) . . ?
N4 Zn1 N3 89.72(10) . . ?
N1 Zn1 N3 166.99(10) . . ?
N2 Zn1 N3 89.30(10) . . ?
N4 Zn1 N5 97.83(10) . . ?
N1 Zn1 N5 98.04(10) . . ?
N2 Zn1 N5 97.04(10) . . ?
N3 Zn1 N5 94.96(9) . . ?
N7 Zn2 N8 88.32(10) . . ?
N7 Zn2 N6 88.80(10) . . ?
N8 Zn2 N6 162.00(11) . . ?
N7 Zn2 N9 165.68(11) . . ?
N8 Zn2 N9 88.63(10) . . ?
N6 Zn2 N9 89.79(10) . . ?
N7 Zn2 N10 102.41(11) . . ?
N8 Zn2 N10 98.96(11) . . ?
N6 Zn2 N10 99.01(11) . . ?
N9 Zn2 N10 91.88(11) . . ?

_diffrn_measured_fraction_theta_max 0.857
_diffrn_reflns_theta_full        28.19
_diffrn_measured_fraction_theta_full 0.857
_refine_diff_density_max         2.174
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.112