#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/37/7103725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103725
loop_
_publ_author_name
'Niklas, Nicole'
'Hampel, Frank'
'Alsfasser, Ralf'
_publ_section_title
;
 Dipicolylglycyl-phenylalanine zinc(II): a metallopeptide with a built-in
 conformational switch and its homochiral helical coordination polymer
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   13
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1586
_journal_page_last               1587
_journal_paper_doi               10.1039/b303172a
_journal_year                    2003
_chemical_formula_moiety         '(C24 H23 F3 N4 O6 S Zn)6 . 17(H2O)'
_chemical_formula_sum            'C24 H28.67 F3 N4 O8.83 S Zn'
_chemical_formula_weight         668.68
_chemical_name_common
;Poly-(dipicolylglycyl-S-phenylalanine-zinc(ii)
trifluormethanesulfonate)
;
_chemical_name_systematic
;
Poly-(dipicolylglycyl-S-phenylalanine-
zinc(II) trifluormethanesulfonate)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.80380(10)
_cell_length_b                   26.81710(10)
_cell_length_c                   21.90260(10)
_cell_measurement_reflns_used    20106
_cell_measurement_temperature    173(2)
_cell_volume                     8689.72(8)
_computing_cell_refinement       DENZO-SMN'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38859
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_correction_T_min  0.7222
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   (Scalepack)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.098
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.725
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2236
_refine_ls_number_reflns         38859
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.784
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          2.974
_refine_ls_shift/su_mean         0.120
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                32346
_reflns_number_total             38859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303172a.txt
_cod_data_source_block           ann09_2
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7103725
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Zn1 Zn 1.00192(4) 1.41468(3) 1.03454(3) 0.03393(16) Uani 1 1 d . . .
Zn2 Zn 1.34231(4) 1.32905(2) 1.02890(3) 0.02979(14) Uani 1 1 d . . .
Zn3 Zn 1.68466(4) 1.37228(3) 0.93025(3) 0.03381(16) Uani 1 1 d . . .
Zn4 Zn 1.00015(5) 1.17011(3) 0.54699(3) 0.04198(19) Uani 1 1 d . . .
Zn5 Zn 0.66790(5) 1.14594(3) 0.43095(3) 0.03778(17) Uani 1 1 d . . .
Zn6 Zn 0.32795(5) 1.07968(3) 0.51635(4) 0.04134(18) Uani 1 1 d . . .
N11 N 1.1027(4) 1.4369(2) 1.0952(2) 0.0411(12) Uani 1 1 d . . .
C12 C 1.0983(6) 1.4307(4) 1.1552(4) 0.060(2) Uani 1 1 d . . .
H12A H 1.0473 1.4139 1.1705 0.071 Uiso 1 1 calc R . .
C13 C 1.1648(7) 1.4476(5) 1.1968(4) 0.089(4) Uani 1 1 d . . .
H13A H 1.1612 1.4426 1.2396 0.107 Uiso 1 1 calc R . .
C14 C 1.2395(7) 1.4732(5) 1.1704(4) 0.084(3) Uani 1 1 d . . .
H14A H 1.2879 1.4853 1.1959 0.101 Uiso 1 1 calc R . .
C15 C 1.2409(5) 1.4802(4) 1.1096(4) 0.062(2) Uani 1 1 d . . .
H15A H 1.2886 1.4986 1.0925 0.074 Uiso 1 1 calc R . .
C16 C 1.1727(5) 1.4603(3) 1.0720(3) 0.0410(14) Uani 1 1 d . . .
C17 C 1.1758(4) 1.4637(3) 1.0028(3) 0.0399(14) Uani 1 1 d . . .
H17A H 1.2095 1.4939 0.9912 0.048 Uiso 1 1 calc R . .
H17B H 1.2075 1.4342 0.9867 0.048 Uiso 1 1 calc R . .
N21 N 0.9107(4) 1.4699(2) 1.0151(3) 0.0415(12) Uani 1 1 d . . .
C22 C 0.8226(5) 1.4680(3) 1.0286(3) 0.0493(17) Uani 1 1 d . . .
H22A H 0.7986 1.4381 1.0446 0.059 Uiso 1 1 calc R . .
C23 C 0.7665(5) 1.5085(4) 1.0196(4) 0.059(2) Uani 1 1 d . . .
H23A H 0.7048 1.5061 1.0298 0.070 Uiso 1 1 calc R . .
C24 C 0.7982(5) 1.5511(3) 0.9968(4) 0.057(2) Uani 1 1 d . . .
H24A H 0.7595 1.5792 0.9922 0.068 Uiso 1 1 calc R . .
C25 C 0.8895(5) 1.5543(3) 0.9795(3) 0.0487(16) Uani 1 1 d . . .
H25A H 0.9132 1.5832 0.9608 0.058 Uiso 1 1 calc R . .
C26 C 0.9419(4) 1.5123(3) 0.9917(3) 0.0379(13) Uani 1 1 d . . .
C27 C 1.0425(4) 1.5159(3) 0.9811(3) 0.0411(14) Uani 1 1 d . . .
H27A H 1.0522 1.5345 0.9428 0.049 Uiso 1 1 calc R . .
H27B H 1.0726 1.5345 1.0151 0.049 Uiso 1 1 calc R . .
N31 N 1.0832(3) 1.4658(2) 0.9768(2) 0.0357(11) Uani 1 1 d . . .
C32 C 1.0753(5) 1.4444(2) 0.9151(3) 0.0388(14) Uani 1 1 d . . .
H32A H 1.1247 1.4568 0.8898 0.047 Uiso 1 1 calc R . .
H32B H 1.0168 1.4538 0.8950 0.047 Uiso 1 1 calc R . .
C33 C 1.0817(4) 1.3876(2) 0.9224(3) 0.0312(12) Uani 1 1 d . . .
O34 O 1.0487(3) 1.36755(16) 0.96810(18) 0.0347(9) Uani 1 1 d . . .
N35 N 1.1203(3) 1.36163(18) 0.8803(2) 0.0294(10) Uani 1 1 d . . .
H35A H 1.1363 1.3766 0.8466 0.035 Uiso 1 1 calc R . .
C36 C 1.1374(4) 1.3089(2) 0.8878(3) 0.0314(12) Uani 1 1 d . . .
H36A H 1.0802 1.2932 0.9011 0.038 Uiso 1 1 calc R . .
C37 C 1.2107(4) 1.2984(2) 0.9377(3) 0.0353(13) Uani 1 1 d . . .
O38 O 1.2236(4) 1.2556(2) 0.9545(3) 0.0722(19) Uani 1 1 d . . .
O39 O 1.2547(3) 1.33577(18) 0.9590(2) 0.0394(10) Uani 1 1 d . . .
C40 C 1.1611(4) 1.2847(3) 0.8266(3) 0.0382(14) Uani 1 1 d . . .
H40A H 1.2157 1.3010 0.8111 0.046 Uiso 1 1 calc R . .
H40B H 1.1756 1.2491 0.8337 0.046 Uiso 1 1 calc R . .
C41 C 1.0862(4) 1.2884(2) 0.7788(3) 0.0332(12) Uani 1 1 d . . .
C42 C 1.0088(5) 1.2581(3) 0.7831(3) 0.0429(15) Uani 1 1 d . . .
H42A H 1.0037 1.2360 0.8166 0.052 Uiso 1 1 calc R . .
C43 C 0.9410(5) 1.2605(3) 0.7390(3) 0.0485(17) Uani 1 1 d . . .
H43A H 0.8882 1.2408 0.7427 0.058 Uiso 1 1 calc R . .
C44 C 0.9493(6) 1.2917(4) 0.6890(3) 0.060(2) Uani 1 1 d . . .
H44A H 0.9027 1.2928 0.6581 0.072 Uiso 1 1 calc R . .
C45 C 1.0233(6) 1.3207(3) 0.6839(3) 0.0548(19) Uani 1 1 d . . .
H45A H 1.0269 1.3426 0.6500 0.066 Uiso 1 1 calc R . .
C46 C 1.0937(5) 1.3193(3) 0.7268(3) 0.0436(15) Uani 1 1 d . . .
H46A H 1.1465 1.3387 0.7214 0.052 Uiso 1 1 calc R . .
N51 N 1.2600(4) 1.3199(2) 1.1023(2) 0.0385(11) Uani 1 1 d . . .
C52 C 1.1694(4) 1.3132(3) 1.0964(3) 0.0440(15) Uani 1 1 d . . .
H52A H 1.1414 1.3144 1.0567 0.053 Uiso 1 1 calc R . .
C53 C 1.1168(6) 1.3048(4) 1.1455(4) 0.064(2) Uani 1 1 d . . .
H53A H 1.0538 1.2990 1.1398 0.077 Uiso 1 1 calc R . .
C54 C 1.1555(7) 1.3049(5) 1.2015(5) 0.083(3) Uani 1 1 d . . .
H54A H 1.1202 1.2991 1.2362 0.099 Uiso 1 1 calc R . .
C55 C 1.2482(6) 1.3135(5) 1.2085(4) 0.080(3) Uani 1 1 d . . .
H55A H 1.2760 1.3154 1.2482 0.096 Uiso 1 1 calc R . .
C56 C 1.2992(5) 1.3192(3) 1.1579(3) 0.0492(17) Uani 1 1 d . . .
C57 C 1.4002(5) 1.3214(3) 1.1642(3) 0.0464(17) Uani 1 1 d . . .
H57A H 1.4252 1.2872 1.1669 0.056 Uiso 1 1 calc R . .
H57B H 1.4184 1.3395 1.2021 0.056 Uiso 1 1 calc R . .
N61 N 1.4383(3) 1.2753(2) 1.0221(2) 0.0387(12) Uani 1 1 d . . .
C62 C 1.4285(5) 1.2338(3) 0.9892(4) 0.0530(18) Uani 1 1 d . . .
H62A H 1.3760 1.2301 0.9633 0.064 Uiso 1 1 calc R . .
C63 C 1.4930(6) 1.1952(3) 0.9912(6) 0.081(3) Uani 1 1 d . . .
H63A H 1.4843 1.1666 0.9661 0.098 Uiso 1 1 calc R . .
C64 C 1.5650(6) 1.1986(3) 1.0274(6) 0.080(3) Uani 1 1 d . . .
H64A H 1.6082 1.1724 1.0293 0.096 Uiso 1 1 calc R . .
C65 C 1.5773(5) 1.2418(3) 1.0635(4) 0.0523(18) Uani 1 1 d . . .
H65A H 1.6286 1.2449 1.0905 0.063 Uiso 1 1 calc R . .
C66 C 1.5138(4) 1.2797(3) 1.0592(3) 0.0389(14) Uani 1 1 d . . .
C67 C 1.5261(4) 1.3289(3) 1.0929(3) 0.0409(14) Uani 1 1 d . . .
H67A H 1.5647 1.3238 1.1302 0.049 Uiso 1 1 calc R . .
H67B H 1.5563 1.3533 1.0665 0.049 Uiso 1 1 calc R . .
N71 N 1.4379(3) 1.3480(2) 1.1093(2) 0.0363(11) Uani 1 1 d . . .
C72 C 1.4376(5) 1.4019(3) 1.1137(3) 0.0478(17) Uani 1 1 d . . .
H72A H 1.4931 1.4137 1.1357 0.057 Uiso 1 1 calc R . .
H72B H 1.3846 1.4134 1.1361 0.057 Uiso 1 1 calc R . .
C73 C 1.4335(4) 1.4221(2) 1.0490(3) 0.0383(14) Uani 1 1 d . . .
O74 O 1.3874(3) 1.39950(16) 1.0084(2) 0.0385(10) Uani 1 1 d . . .
N74 N 1.4784(4) 1.4622(2) 1.0374(3) 0.0401(12) Uani 1 1 d . . .
H74A H 1.5021 1.4795 1.0680 0.048 Uiso 1 1 calc R . .
C76 C 1.4909(5) 1.4795(3) 0.9757(4) 0.0509(18) Uani 1 1 d . . .
H76A H 1.4339 1.4715 0.9518 0.061 Uiso 1 1 calc R . .
C77 C 1.5672(5) 1.4533(3) 0.9436(4) 0.0486(17) Uani 1 1 d . . .
O78 O 1.5851(4) 1.4655(3) 0.8924(3) 0.083(2) Uani 1 1 d . . .
O79 O 1.6065(3) 1.41761(17) 0.9745(2) 0.0392(9) Uani 1 1 d . . .
C80 C 1.5016(6) 1.5371(3) 0.9740(6) 0.076(3) Uani 1 1 d . . .
H80A H 1.5057 1.5480 0.9310 0.092 Uiso 1 1 calc R . .
H80B H 1.5587 1.5465 0.9959 0.092 Uiso 1 1 calc R . .
C81 C 1.4104(7) 1.5684(4) 1.0076(5) 0.081(3) Uani 1 1 d . . .
C82 C 1.4132(8) 1.5795(4) 1.0645(6) 0.082(3) Uani 1 1 d . . .
H82A H 1.4641 1.5717 1.0904 0.098 Uiso 1 1 calc R . .
C83 C 1.3352(13) 1.6043(5) 1.0871(8) 0.119(6) Uani 1 1 d . . .
H83A H 1.3246 1.6150 1.1275 0.142 Uiso 1 1 calc R . .
C84 C 1.2794(15) 1.6086(6) 1.0352(17) 0.235(19) Uani 1 1 d . . .
H84A H 1.2330 1.6305 1.0477 0.282 Uiso 1 1 calc R . .
C85 C 1.2568(8) 1.5990(4) 0.9796(8) 0.092(4) Uani 1 1 d . . .
H85A H 1.2015 1.6074 0.9588 0.110 Uiso 1 1 calc R . .
C86 C 1.3453(10) 1.5683(5) 0.9505(16) 0.249(17) Uani 1 1 d . . .
H86A H 1.3529 1.5550 0.9108 0.299 Uiso 1 1 calc R . .
N91 N 1.7864(4) 1.4057(2) 0.8821(2) 0.0419(12) Uani 1 1 d . . .
C92 C 1.7832(5) 1.4531(3) 0.8622(3) 0.0469(16) Uani 1 1 d . . .
H92A H 1.7395 1.4752 0.8778 0.056 Uiso 1 1 calc R . .
C93 C 1.8435(6) 1.4705(3) 0.8188(4) 0.059(2) Uani 1 1 d . . .
H93A H 1.8423 1.5044 0.8063 0.071 Uiso 1 1 calc R . .
C94 C 1.9035(5) 1.4380(3) 0.7952(3) 0.0541(19) Uani 1 1 d . . .
H94A H 1.9433 1.4487 0.7647 0.065 Uiso 1 1 calc R . .
C95 C 1.9061(5) 1.3894(3) 0.8156(3) 0.0509(18) Uani 1 1 d . . .
H95A H 1.9465 1.3661 0.7985 0.061 Uiso 1 1 calc R . .
C96 C 1.8493(4) 1.3747(3) 0.8615(3) 0.0428(15) Uani 1 1 d . . .
C97 C 1.8579(4) 1.3231(3) 0.8901(3) 0.0415(14) Uani 1 1 d . . .
H97A H 1.8885 1.3001 0.8621 0.050 Uiso 1 1 calc R . .
H97B H 1.8942 1.3249 0.9289 0.050 Uiso 1 1 calc R . .
N101 N 1.5887(4) 1.3284(2) 0.8837(2) 0.0431(12) Uani 1 1 d . . .
C102 C 1.4995(5) 1.3377(3) 0.8864(3) 0.0508(18) Uani 1 1 d . . .
H10A H 1.4805 1.3656 0.9094 0.061 Uiso 1 1 calc R . .
C103 C 1.4351(5) 1.3087(5) 0.8578(4) 0.073(3) Uani 1 1 d . . .
H10B H 1.3725 1.3161 0.8599 0.088 Uiso 1 1 calc R . .
C104 C 1.4664(7) 1.2672(5) 0.8245(5) 0.086(3) Uani 1 1 d . . .
H10C H 1.4245 1.2449 0.8052 0.103 Uiso 1 1 calc R . .
C105 C 1.5579(6) 1.2594(5) 0.8206(5) 0.077(3) Uani 1 1 d . . .
H10D H 1.5799 1.2330 0.7963 0.092 Uiso 1 1 calc R . .
C106 C 1.6171(5) 1.2902(3) 0.8522(3) 0.0444(15) Uani 1 1 d . . .
C107 C 1.7176(5) 1.2842(3) 0.8470(3) 0.0447(15) Uani 1 1 d . . .
H10E H 1.7326 1.2485 0.8425 0.054 Uiso 1 1 calc R . .
H10F H 1.7376 1.3020 0.8102 0.054 Uiso 1 1 calc R . .
C111 C 1.8853(4) 1.3577(3) 1.1100(3) 0.0395(14) Uani 1 1 d . . .
C112 C 1.7671(5) 1.2705(3) 0.9553(3) 0.0432(15) Uani 1 1 d . . .
H11A H 1.8208 1.2486 0.9545 0.052 Uiso 1 1 calc R . .
H11B H 1.7123 1.2493 0.9541 0.052 Uiso 1 1 calc R . .
C113 C 1.7703(4) 1.3017(3) 1.0122(3) 0.0375(14) Uani 1 1 d . . .
O114 O 1.7302(3) 1.34316(17) 1.01261(19) 0.0385(10) Uani 1 1 d . . .
N115 N 1.8121(3) 1.2837(2) 1.0616(2) 0.0346(11) Uani 1 1 d . . .
H11C H 1.8354 1.2535 1.0613 0.042 Uiso 1 1 calc R . .
C116 C 1.8194(4) 1.3141(2) 1.1165(3) 0.0342(13) Uani 1 1 d . . .
H11D H 1.7583 1.3285 1.1234 0.041 Uiso 1 1 calc R . .
O118 O 1.8879(4) 1.3904(2) 1.1505(3) 0.0613(15) Uani 1 1 d . . .
O119 O 1.9323(3) 1.35739(19) 1.0631(2) 0.0446(11) Uani 1 1 d . . .
C120 C 1.8442(4) 1.2802(3) 1.1712(3) 0.0426(15) Uani 1 1 d . . .
H12B H 1.8950 1.2582 1.1604 0.051 Uiso 1 1 calc R . .
H12C H 1.8648 1.3010 1.2063 0.051 Uiso 1 1 calc R . .
N121 N 1.7654(3) 1.3046(2) 0.9018(2) 0.0345(11) Uani 1 1 d . . .
C121 C 1.7647(4) 1.2480(3) 1.1902(3) 0.0441(16) Uani 1 1 d . . .
C122 C 1.6932(5) 1.2694(4) 1.2205(3) 0.057(2) Uani 1 1 d . . .
H12D H 1.6935 1.3039 1.2305 0.069 Uiso 1 1 calc R . .
C123 C 1.6223(6) 1.2394(5) 1.2357(4) 0.073(3) Uani 1 1 d . . .
H12E H 1.5730 1.2539 1.2558 0.087 Uiso 1 1 calc R . .
C124 C 1.6194(9) 1.1907(7) 1.2233(6) 0.114(6) Uani 1 1 d . . .
H12F H 1.5696 1.1709 1.2350 0.137 Uiso 1 1 calc R . .
C125 C 1.6878(11) 1.1703(5) 1.1943(8) 0.116(6) Uani 1 1 d . . .
H12G H 1.6868 1.1355 1.1862 0.139 Uiso 1 1 calc R . .
C126 C 1.7626(6) 1.1993(3) 1.1750(4) 0.062(2) Uani 1 1 d . . .
H12H H 1.8092 1.1847 1.1523 0.074 Uiso 1 1 calc R . .
N131 N 1.0996(4) 1.1824(2) 0.6138(3) 0.0408(12) Uani 1 1 d . . .
C132 C 1.0920(5) 1.1701(3) 0.6724(4) 0.0509(17) Uani 1 1 d . . .
H13B H 1.0391 1.1534 0.6849 0.061 Uiso 1 1 calc R . .
C133 C 1.1595(5) 1.1811(3) 0.7150(4) 0.0553(19) Uani 1 1 d . . .
H13C H 1.1561 1.1697 0.7559 0.066 Uiso 1 1 calc R . .
C134 C 1.2323(5) 1.2092(4) 0.6975(4) 0.067(3) Uani 1 1 d . . .
H13D H 1.2769 1.2198 0.7269 0.081 Uiso 1 1 calc R . .
C135 C 1.2395(5) 1.2213(3) 0.6381(4) 0.057(2) Uani 1 1 d . . .
H13E H 1.2911 1.2390 0.6253 0.068 Uiso 1 1 calc R . .
C136 C 1.1730(5) 1.2084(3) 0.5961(3) 0.0453(16) Uani 1 1 d . . .
C137 C 1.1782(5) 1.2183(3) 0.5283(4) 0.0541(18) Uani 1 1 d . . .
H13F H 1.2154 1.2483 0.5216 0.065 Uiso 1 1 calc R . .
H13G H 1.2072 1.1896 0.5082 0.065 Uiso 1 1 calc R . .
N141 N 0.9115(4) 1.2299(3) 0.5369(3) 0.0522(16) Uani 1 1 d . . .
C142 C 0.8221(5) 1.2259(4) 0.5463(4) 0.060(2) Uani 1 1 d . . .
H14B H 0.7970 1.1942 0.5551 0.072 Uiso 1 1 calc R . .
C143 C 0.7654(6) 1.2683(5) 0.5432(4) 0.069(3) Uani 1 1 d . . .
H14C H 0.7028 1.2659 0.5510 0.082 Uiso 1 1 calc R . .
C144 C 0.8037(7) 1.3123(5) 0.5288(4) 0.075(3) Uani 1 1 d . . .
H14D H 0.7671 1.3413 0.5266 0.090 Uiso 1 1 calc R . .
C145 C 0.8962(7) 1.3164(4) 0.5170(4) 0.073(3) Uani 1 1 d . . .
H14E H 0.9228 1.3474 0.5067 0.088 Uiso 1 1 calc R . .
C146 C 0.9477(5) 1.2719(4) 0.5214(3) 0.055(2) Uani 1 1 d . . .
C147 C 1.0471(6) 1.2751(4) 0.5165(4) 0.065(2) Uani 1 1 d . . .
H14F H 1.0618 1.2996 0.4845 0.078 Uiso 1 1 calc R . .
H14G H 1.0744 1.2871 0.5558 0.078 Uiso 1 1 calc R . .
N151 N 1.0862(4) 1.2259(3) 0.5013(3) 0.0551(16) Uani 1 1 d . . .
C152 C 1.0798(7) 1.2135(3) 0.4361(4) 0.061(2) Uani 1 1 d . . .
H15B H 1.1323 1.2274 0.4151 0.074 Uiso 1 1 calc R . .
H15C H 1.0239 1.2278 0.4172 0.074 Uiso 1 1 calc R . .
C153 C 1.0787(5) 1.1577(3) 0.4302(3) 0.0495(19) Uani 1 1 d . . .
O154 O 1.0444(3) 1.1322(2) 0.4708(2) 0.0530(13) Uani 1 1 d . . .
N155 N 1.1097(4) 1.1366(3) 0.3805(3) 0.0528(16) Uani 1 1 d . . .
H15D H 1.1247 1.1558 0.3499 0.063 Uiso 1 1 calc R . .
C156 C 1.1196(5) 1.0842(3) 0.3747(3) 0.0499(18) Uani 1 1 d . . .
H15E H 1.0599 1.0684 0.3824 0.060 Uiso 1 1 calc R . .
C157 C 1.1907(5) 1.0633(3) 0.4236(3) 0.0455(16) Uani 1 1 d . . .
O158 O 1.1917(4) 1.0184(3) 0.4331(3) 0.0701(17) Uani 1 1 d . . .
O159 O 1.2440(3) 1.0954(2) 0.4478(3) 0.0508(12) Uani 1 1 d . . .
C160 C 1.1474(5) 1.0688(4) 0.3114(3) 0.061(2) Uani 1 1 d . . .
H16A H 1.1641 1.0330 0.3117 0.073 Uiso 1 1 calc R . .
H16B H 1.2012 1.0882 0.3001 0.073 Uiso 1 1 calc R . .
C161 C 1.0692(6) 1.0777(4) 0.2628(3) 0.068(3) Uani 1 1 d . . .
C162 C 1.0715(10) 1.1059(6) 0.2174(5) 0.107(5) Uani 1 1 d . . .
H16C H 1.1258 1.1235 0.2103 0.128 Uiso 1 1 calc R . .
C163 C 0.9902(16) 1.1133(5) 0.1723(5) 0.113(6) Uani 1 1 d . . .
H16D H 0.9899 1.1370 0.1401 0.135 Uiso 1 1 calc R . .
C164 C 0.9249(13) 1.0852(9) 0.1817(8) 0.126(7) Uani 1 1 d . . .
H16G H 0.8737 1.0878 0.1544 0.152 Uiso 1 1 calc R . .
C165 C 0.9211(9) 1.0544(7) 0.2235(8) 0.115(6) Uani 1 1 d . . .
H16E H 0.8693 1.0338 0.2263 0.138 Uiso 1 1 calc R . .
C166 C 0.9901(6) 1.0497(5) 0.2653(4) 0.081(3) Uani 1 1 d . . .
H16F H 0.9844 1.0264 0.2976 0.097 Uiso 1 1 calc R . .
N171 N 0.5721(4) 1.1096(2) 0.3768(3) 0.0450(13) Uani 1 1 d . . .
C172 C 0.4839(5) 1.1155(3) 0.3784(3) 0.0537(18) Uani 1 1 d . . .
H17C H 0.4615 1.1394 0.4061 0.064 Uiso 1 1 calc R . .
C173 C 0.4229(7) 1.0897(4) 0.3429(5) 0.075(3) Uani 1 1 d . . .
H17D H 0.3597 1.0941 0.3466 0.090 Uiso 1 1 calc R . .
C174 C 0.4574(8) 1.0563(4) 0.3007(5) 0.086(3) Uani 1 1 d . . .
H17E H 0.4177 1.0386 0.2733 0.103 Uiso 1 1 calc R . .
C175 C 0.5492(8) 1.0491(4) 0.2992(5) 0.079(3) Uani 1 1 d . . .
H17F H 0.5722 1.0246 0.2726 0.095 Uiso 1 1 calc R . .
C176 C 0.6080(6) 1.0763(3) 0.3349(3) 0.060(2) Uani 1 1 d . . .
C177 C 0.7059(6) 1.0737(3) 0.3325(3) 0.055(2) Uani 1 1 d . . .
H17G H 0.7238 1.0397 0.3201 0.066 Uiso 1 1 calc R . .
H17H H 0.7268 1.0974 0.3014 0.066 Uiso 1 1 calc R . .
N181 N 0.7664(4) 1.1861(2) 0.3896(2) 0.0426(13) Uani 1 1 d . . .
C182 C 0.7641(5) 1.2355(3) 0.3802(3) 0.0509(18) Uani 1 1 d . . .
H18A H 0.7157 1.2540 0.3963 0.061 Uiso 1 1 calc R . .
C183 C 0.8280(6) 1.2608(4) 0.3486(4) 0.067(2) Uani 1 1 d . . .
H18B H 0.8266 1.2961 0.3450 0.080 Uiso 1 1 calc R . .
C184 C 0.8948(6) 1.2326(5) 0.3220(4) 0.079(3) Uani 1 1 d . . .
H18C H 0.9378 1.2484 0.2973 0.095 Uiso 1 1 calc R . .
C185 C 0.8987(6) 1.1827(5) 0.3313(4) 0.076(3) Uani 1 1 d . . .
H18D H 0.9445 1.1633 0.3135 0.091 Uiso 1 1 calc R . .
C186 C 0.8353(5) 1.1603(4) 0.3670(3) 0.055(2) Uani 1 1 d . . .
C187 C 0.8414(5) 1.1071(3) 0.3848(4) 0.057(2) Uani 1 1 d . . .
H18E H 0.8767 1.1041 0.4239 0.068 Uiso 1 1 calc R . .
H18F H 0.8735 1.0883 0.3533 0.068 Uiso 1 1 calc R . .
N191 N 0.7497(4) 1.0856(2) 0.3917(3) 0.0470(14) Uani 1 1 d . . .
C192 C 0.7492(6) 1.0436(3) 0.4363(3) 0.0545(19) Uani 1 1 d . . .
H19A H 0.8015 1.0213 0.4304 0.065 Uiso 1 1 calc R . .
H19B H 0.6930 1.0238 0.4307 0.065 Uiso 1 1 calc R . .
C193 C 0.7544(5) 1.0661(3) 0.4986(3) 0.0467(16) Uani 1 1 d . . .
O194 O 0.7137(3) 1.1073(2) 0.5073(2) 0.0485(11) Uani 1 1 d . . .
N195 N 0.7967(5) 1.0428(3) 0.5439(3) 0.0585(18) Uani 1 1 d . . .
H19C H 0.8203 1.0132 0.5377 0.070 Uiso 1 1 calc R . .
C196 C 0.8051(6) 1.0657(3) 0.6050(4) 0.057(2) Uani 1 1 d . . .
H19D H 0.7460 1.0824 0.6121 0.068 Uiso 1 1 calc R . .
C197 C 0.8768(4) 1.1072(3) 0.6048(3) 0.0463(16) Uani 1 1 d . . .
O198 O 0.8840(4) 1.1334(3) 0.6514(3) 0.075(2) Uani 1 1 d . . .
O199 O 0.9218(3) 1.1127(2) 0.5593(2) 0.0517(12) Uani 1 1 d . . .
C200 C 0.8199(8) 1.0282(5) 0.6563(5) 0.080(3) Uani 1 1 d . . .
H20A H 0.8407 1.0460 0.6939 0.096 Uiso 1 1 calc R . .
H20B H 0.8678 1.0045 0.6453 0.096 Uiso 1 1 calc R . .
C201 C 0.7293(6) 0.9979(4) 0.6697(4) 0.067(2) Uani 1 1 d . . .
C202 C 0.6623(7) 1.0209(5) 0.7003(4) 0.074(3) Uani 1 1 d . . .
H20C H 0.6703 1.0549 0.7114 0.089 Uiso 1 1 calc R . .
C203 C 0.5843(8) 0.9976(6) 0.7157(5) 0.096(4) Uani 1 1 d . . .
H20D H 0.5386 1.0139 0.7376 0.115 Uiso 1 1 calc R . .
C204 C 0.5766(13) 0.9428(8) 0.6947(8) 0.136(7) Uani 1 1 d . . .
H20F H 0.5238 0.9237 0.7012 0.164 Uiso 1 1 calc R . .
C205 C 0.6506(10) 0.9227(6) 0.6656(7) 0.102(4) Uani 1 1 d . . .
H20G H 0.6497 0.8885 0.6540 0.123 Uiso 1 1 calc R . .
C206 C 0.7229(10) 0.9505(6) 0.6538(5) 0.091(3) Uani 1 1 d . . .
H20H H 0.7715 0.9356 0.6333 0.110 Uiso 1 1 calc R . .
N212 N 0.4209(4) 1.0258(2) 0.4962(3) 0.0434(13) Uani 1 1 d . . .
C212 C 0.4053(6) 0.9877(3) 0.4567(4) 0.058(2) Uani 1 1 d . . .
H21A H 0.3488 0.9858 0.4349 0.069 Uiso 1 1 calc R . .
C213 C 0.4711(7) 0.9510(4) 0.4474(5) 0.073(3) Uani 1 1 d . . .
H21B H 0.4610 0.9253 0.4182 0.088 Uiso 1 1 calc R . .
C214 C 0.5507(6) 0.9534(3) 0.4818(5) 0.064(2) Uani 1 1 d . . .
H21C H 0.5964 0.9290 0.4769 0.077 Uiso 1 1 calc R . .
C215 C 0.5634(5) 0.9912(3) 0.5232(3) 0.0446(16) Uani 1 1 d . . .
H21D H 0.6170 0.9922 0.5483 0.054 Uiso 1 1 calc R . .
C216 C 0.4999(4) 1.0276(3) 0.5288(3) 0.0406(14) Uani 1 1 d . . .
C217 C 0.5116(4) 1.0705(3) 0.5726(3) 0.0448(15) Uani 1 1 d . . .
H21E H 0.5512 1.0600 0.6076 0.054 Uiso 1 1 calc R . .
H21F H 0.5415 1.0984 0.5518 0.054 Uiso 1 1 calc R . .
N221 N 0.2456(4) 1.0628(3) 0.5873(3) 0.0580(17) Uani 1 1 d . . .
C222 C 0.1534(6) 1.0598(5) 0.5839(5) 0.079(3) Uani 1 1 d . . .
H22B H 0.1220 1.0656 0.5459 0.095 Uiso 1 1 calc R . .
C223 C 0.1055(7) 1.0486(5) 0.6347(6) 0.093(4) Uani 1 1 d . . .
H22C H 0.0413 1.0484 0.6320 0.112 Uiso 1 1 calc R . .
C224 C 0.1490(7) 1.0375(5) 0.6894(6) 0.088(3) Uani 1 1 d . . .
H22D H 0.1160 1.0263 0.7232 0.105 Uiso 1 1 calc R . .
C225 C 0.2417(8) 1.0430(4) 0.6945(5) 0.079(3) Uani 1 1 d . . .
H22E H 0.2730 1.0392 0.7328 0.095 Uiso 1 1 calc R . .
C226 C 0.2896(6) 1.0546(3) 0.6408(3) 0.0530(18) Uani 1 1 d . . .
C227 C 0.3896(6) 1.0555(3) 0.6425(3) 0.0536(18) Uani 1 1 d . . .
H22F H 0.4120 1.0675 0.6830 0.064 Uiso 1 1 calc R . .
H22G H 0.4127 1.0212 0.6369 0.064 Uiso 1 1 calc R . .
N231 N 0.4244(4) 1.0876(2) 0.5952(3) 0.0435(12) Uani 1 1 d . . .
C232 C 0.4273(5) 1.1403(3) 0.6118(3) 0.0474(16) Uani 1 1 d . . .
H23B H 0.4851 1.1482 0.6339 0.057 Uiso 1 1 calc R . .
H23C H 0.3770 1.1485 0.6386 0.057 Uiso 1 1 calc R . .
C233 C 0.4189(5) 1.1698(3) 0.5533(3) 0.0426(15) Uani 1 1 d . . .
O234 O 0.3768(3) 1.15193(18) 0.5084(2) 0.0449(11) Uani 1 1 d . . .
N235 N 0.4577(4) 1.2143(2) 0.5527(3) 0.0423(12) Uani 1 1 d . . .
H23D H 0.4779 1.2275 0.5873 0.051 Uiso 1 1 calc R . .
C236 C 0.4676(4) 1.2415(2) 0.4964(3) 0.0370(13) Uani 1 1 d . . .
H23E H 0.4094 1.2387 0.4721 0.044 Uiso 1 1 calc R . .
C237 C 0.5418(4) 1.2192(3) 0.4584(4) 0.0449(16) Uani 1 1 d . . .
O238 O 0.5481(4) 1.2341(2) 0.4046(2) 0.0553(13) Uani 1 1 d . . .
O239 O 0.5902(3) 1.18543(19) 0.4838(2) 0.0479(12) Uani 1 1 d . . .
C240 C 0.4841(5) 1.2971(2) 0.5098(4) 0.0445(15) Uani 1 1 d . . .
H24B H 0.5355 1.3004 0.5397 0.053 Uiso 1 1 calc R . .
H24C H 0.5007 1.3141 0.4717 0.053 Uiso 1 1 calc R . .
C241 C 0.4039(4) 1.3216(2) 0.5342(3) 0.0418(15) Uani 1 1 d . . .
C242 C 0.3312(6) 1.3357(3) 0.4961(4) 0.0574(19) Uani 1 1 d . . .
H24D H 0.3332 1.3287 0.4537 0.069 Uiso 1 1 calc R . .
C243 C 0.2566(6) 1.3594(4) 0.5177(7) 0.083(3) Uani 1 1 d . . .
H24E H 0.2069 1.3678 0.4910 0.099 Uiso 1 1 calc R . .
C244 C 0.2555(8) 1.3707(4) 0.5794(6) 0.084(3) Uani 1 1 d . . .
H24F H 0.2055 1.3885 0.5945 0.101 Uiso 1 1 calc R . .
C245 C 0.3235(9) 1.3570(4) 0.6186(6) 0.083(3) Uani 1 1 d . . .
H24G H 0.3195 1.3625 0.6613 0.100 Uiso 1 1 calc R . .
C246 C 0.4000(7) 1.3345(3) 0.5950(4) 0.060(2) Uani 1 1 d . . .
H24H H 0.4508 1.3280 0.6216 0.072 Uiso 1 1 calc R . .
O300 O 1.2265(7) 0.8810(6) 0.3259(6) 0.162(6) Uani 1 1 d . . .
S300 S 1.31034(13) 0.85967(8) 0.32892(9) 0.0540(4) Uani 1 1 d . . .
F300 F 1.391(2) 0.9389(7) 0.3036(4) 0.467(6) Uani 1 1 d . . .
C300 C 1.3818(9) 0.8964(6) 0.2831(4) 0.105(5) Uani 1 1 d . . .
O301 O 1.3025(9) 0.8137(4) 0.2992(5) 0.129(4) Uani 1 1 d . . .
F301 F 1.3486(6) 0.8993(3) 0.2258(3) 0.116(3) Uani 1 1 d . . .
O302 O 1.3568(5) 0.8573(4) 0.3862(3) 0.108(3) Uani 1 1 d . . .
F302 F 1.4599(5) 0.8816(7) 0.2823(6) 0.226(10) Uani 1 1 d . . .
O310 O 1.6068(9) 0.7069(5) 0.8570(8) 0.176(6) Uani 1 1 d . . .
S310 S 1.66847(19) 0.67915(13) 0.82515(17) 0.0887(9) Uani 1 1 d . . .
F310 F 1.5582(5) 0.6068(4) 0.8385(4) 0.120(3) Uani 1 1 d . . .
C310 C 1.6428(10) 0.6191(7) 0.8500(9) 0.126(6) Uani 1 1 d . . .
O311 O 1.7609(7) 0.6880(5) 0.8370(8) 0.169(7) Uani 1 1 d . . .
F311 F 1.6617(12) 0.6121(7) 0.9066(6) 0.225(8) Uani 1 1 d . . .
O312 O 1.6590(13) 0.6839(8) 0.7721(8) 0.217(9) Uani 1 1 d . . .
F312 F 1.6914(7) 0.5853(5) 0.8167(8) 0.196(6) Uani 1 1 d . . .
O416 O 0.1889(11) 1.1648(6) 0.9729(9) 0.183(6) Uani 1 1 d . . .
O417 O -0.0454(8) 1.3754(5) 0.2777(6) 0.148(5) Uani 1 1 d . . .
O323 O 1.0481(7) 0.6247(3) 1.0517(3) 0.096(3) Uani 1 1 d D . .
S320 S 1.0244(2) 0.63924(12) 1.11512(13) 0.0889(8) Uani 1 1 d D . .
F323 F 1.1282(10) 0.5686(8) 1.1463(5) 0.198(4) Uani 1 1 d D . .
C320 C 1.0383(10) 0.5770(5) 1.1573(5) 0.209(16) Uani 1 1 d D . .
O321 O 1.1008(3) 0.6546(5) 1.1233(5) 0.189(8) Uani 1 1 d D . .
F321 F 0.9573(9) 0.5580(7) 1.1369(5) 0.198(4) Uani 1 1 d D . .
O322 O 0.9336(5) 0.6565(4) 1.1266(4) 0.103(3) Uani 1 1 d D . .
F322 F 1.0136(10) 0.5941(7) 1.2136(5) 0.198(4) Uani 1 1 d D . .
O330 O 0.4928(7) 1.1444(5) 0.8363(7) 0.153(5) Uani 1 1 d . . .
S330 S 0.4178(3) 1.12186(13) 0.80537(17) 0.1056(12) Uani 1 1 d . . .
C330 C 0.3300(10) 1.1254(5) 0.8590(5) 0.089(3) Uani 1 1 d . . .
F330 F 0.2552(7) 1.1053(4) 0.8387(4) 0.136(3) Uani 1 1 d . . .
O331 O 0.4235(7) 1.0681(3) 0.7996(5) 0.108(3) Uani 1 1 d . . .
F331 F 0.3516(6) 1.1109(3) 0.9136(3) 0.106(2) Uani 1 1 d . . .
O332 O 0.3923(15) 1.1460(4) 0.7518(4) 0.198(9) Uani 1 1 d . . .
F332 F 0.3106(9) 1.1776(3) 0.8663(5) 0.157(4) Uani 1 1 d . . .
S360 S 0.75083(17) 0.93886(19) 1.23592(10) 0.1178(16) Uani 1 1 d D . .
C360 C 0.6701(8) 0.9665(6) 1.1807(5) 0.31(2) Uani 1 1 d D . .
O361 O 0.7443(5) 0.9552(2) 1.2957(2) 0.0663(16) Uani 1 1 d D . .
F361 F 0.6778(7) 0.9349(5) 1.1308(5) 0.157(2) Uani 1 1 d D . .
O362 O 0.8369(4) 0.9318(2) 1.2121(3) 0.0593(14) Uani 1 1 d D . .
F362 F 0.5880(7) 0.9522(5) 1.2037(5) 0.157(2) Uani 1 1 d D . .
O363 O 0.6974(9) 0.8791(2) 1.2312(4) 0.118(4) Uani 1 1 d D . .
F363 F 0.7141(7) 1.0117(5) 1.1910(5) 0.157(2) Uani 1 1 d D . .
O370 O -0.2164(9) 1.3893(6) 0.3415(12) 0.233(11) Uani 1 1 d . . .
S370 S -0.2930(2) 1.41921(14) 0.35962(18) 0.0985(9) Uani 1 1 d . . .
F370 F -0.3862(12) 1.3381(4) 0.3461(7) 0.211(7) Uani 1 1 d . . .
C370 C -0.3723(8) 1.3760(6) 0.3845(7) 0.100(4) Uani 1 1 d . . .
O371 O -0.3384(8) 1.4378(5) 0.3070(5) 0.127(4) Uani 1 1 d . . .
F371 F -0.3362(6) 1.3455(5) 0.4268(6) 0.152(4) Uani 1 1 d . . .
O372 O -0.2777(12) 1.4492(6) 0.4085(5) 0.167(6) Uani 1 1 d . . .
F372 F -0.4405(7) 1.3925(4) 0.4034(5) 0.154(4) Uani 1 1 d . . .
O400 O 0.7812(7) 1.1446(6) 0.7531(4) 0.138(4) Uani 1 1 d . . .
O401 O 1.8824(7) 0.6929(4) 0.9423(8) 0.172(7) Uani 1 1 d . . .
O402 O 0.2839(9) 0.9222(6) 0.8146(5) 0.170(7) Uani 1 1 d . . .
O403 O -0.0932(7) 0.9636(4) 0.5076(5) 0.111(3) Uani 1 1 d . . .
O404 O 0.5739(10) 1.2361(3) 0.6529(5) 0.148(5) Uani 1 1 d . . .
O405 O 1.0938(5) 0.9455(3) 0.3647(4) 0.085(2) Uani 1 1 d . . .
O406 O 0.3944(5) 0.9918(3) 0.8719(4) 0.089(2) Uani 1 1 d . . .
O407 O 0.9137(5) 0.9616(3) 1.3807(3) 0.088(2) Uani 1 1 d . . .
O408 O 1.9328(4) 1.2005(3) 1.0439(3) 0.0675(16) Uani 1 1 d . . .
O409 O 0.0438(4) 1.3615(2) 0.3704(2) 0.0599(16) Uani 1 1 d . . .
O410 O 0.2425(13) 1.2822(6) 0.3621(5) 0.177(6) Uani 1 1 d . . .
O411 O 0.6071(9) 1.1555(5) 0.7255(6) 0.147(4) Uani 1 1 d . . .
O412 O 0.1389(10) 1.2091(5) 0.2915(5) 0.157(6) Uani 1 1 d . . .
O413 O -0.5938(7) 1.2694(4) 0.3296(6) 0.121(3) Uani 1 1 d . . .
O414 O 0.8799(18) 1.4506(8) 0.4831(7) 0.244(10) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
O119 Zn1 N21 106.4(2) 1_455 . ?
O119 Zn1 N11 113.5(2) 1_455 . ?
N21 Zn1 N11 112.7(2) . . ?
O119 Zn1 O34 86.51(19) 1_455 . ?
N21 Zn1 O34 122.2(2) . . ?
N11 Zn1 O34 112.30(19) . . ?
O119 Zn1 N31 162.8(2) 1_455 . ?
N21 Zn1 N31 78.6(2) . . ?
N11 Zn1 N31 78.2(2) . . ?
O34 Zn1 N31 77.10(18) . . ?
O39 Zn2 N61 116.6(2) . . ?
O39 Zn2 O74 87.52(18) . . ?
N61 Zn2 O74 113.7(2) . . ?
O39 Zn2 N51 103.0(2) . . ?
N61 Zn2 N51 113.9(2) . . ?
O74 Zn2 N51 118.9(2) . . ?
O39 Zn2 N71 161.8(2) . . ?
N61 Zn2 N71 78.4(2) . . ?
O74 Zn2 N71 76.48(19) . . ?
N51 Zn2 N71 77.99(19) . . ?
O79 Zn3 O114 89.01(17) . . ?
O79 Zn3 N91 115.9(2) . . ?
O114 Zn3 N91 112.9(2) . . ?
O79 Zn3 N101 100.8(2) . . ?
O114 Zn3 N101 114.3(2) . . ?
N91 Zn3 N101 119.4(2) . . ?
O79 Zn3 N121 163.19(19) . . ?
O114 Zn3 N121 77.18(17) . . ?
N91 Zn3 N121 78.8(2) . . ?
N101 Zn3 N121 76.8(2) . . ?
O199 Zn4 N131 116.2(2) . . ?
O199 Zn4 N141 104.3(3) . . ?
N131 Zn4 N141 112.6(2) . . ?
O199 Zn4 O154 86.0(2) . . ?
N131 Zn4 O154 114.1(2) . . ?
N141 Zn4 O154 120.5(2) . . ?
O199 Zn4 N151 160.9(2) . . ?
N131 Zn4 N151 78.8(3) . . ?
N141 Zn4 N151 78.6(3) . . ?
O154 Zn4 N151 76.5(2) . . ?
O239 Zn5 N181 114.6(2) . . ?
O239 Zn5 O194 88.6(2) . . ?
N181 Zn5 O194 113.9(2) . . ?
O239 Zn5 N171 100.9(2) . . ?
N181 Zn5 N171 118.7(2) . . ?
O194 Zn5 N171 115.4(2) . . ?
O239 Zn5 N191 163.8(2) . . ?
N181 Zn5 N191 78.8(3) . . ?
O194 Zn5 N191 77.2(2) . . ?
N171 Zn5 N191 78.8(2) . . ?
O159 Zn6 N212 113.5(2) 1_455 . ?
O159 Zn6 N221 104.4(3) 1_455 . ?
N212 Zn6 N221 115.3(3) . . ?
O159 Zn6 O234 87.0(2) 1_455 . ?
N212 Zn6 O234 113.6(2) . . ?
N221 Zn6 O234 119.0(3) . . ?
O159 Zn6 N231 162.0(2) 1_455 . ?
N212 Zn6 N231 79.4(2) . . ?
N221 Zn6 N231 79.3(3) . . ?
O234 Zn6 N231 76.0(2) . . ?
C12 N11 C16 120.4(6) . . ?
C12 N11 Zn1 122.9(5) . . ?
C16 N11 Zn1 116.7(5) . . ?
N11 C12 C13 123.1(9) . . ?
C12 C13 C14 115.3(9) . . ?
C15 C14 C13 120.1(8) . . ?
C14 C15 C16 120.0(9) . . ?
N11 C16 C15 121.0(7) . . ?
N11 C16 C17 117.5(6) . . ?
C15 C16 C17 121.5(7) . . ?
N31 C17 C16 109.2(5) . . ?
C26 N21 C22 117.7(6) . . ?
C26 N21 Zn1 117.6(4) . . ?
C22 N21 Zn1 124.5(5) . . ?
N21 C22 C23 121.6(8) . . ?
C24 C23 C22 120.6(7) . . ?
C23 C24 C25 120.0(7) . . ?
C26 C25 C24 115.6(7) . . ?
N21 C26 C25 124.5(6) . . ?
N21 C26 C27 117.7(6) . . ?
C25 C26 C27 117.7(6) . . ?
N31 C27 C26 111.0(5) . . ?
C32 N31 C17 112.7(5) . . ?
C32 N31 C27 113.3(5) . . ?
C17 N31 C27 112.9(5) . . ?
C32 N31 Zn1 104.6(4) . . ?
C17 N31 Zn1 105.6(4) . . ?
C27 N31 Zn1 106.9(4) . . ?
N31 C32 C33 106.9(5) . . ?
O34 C33 N35 122.0(6) . . ?
O34 C33 C32 119.0(5) . . ?
N35 C33 C32 118.9(5) . . ?
C33 O34 Zn1 116.8(4) . . ?
C33 N35 C36 121.5(5) . . ?
N35 C36 C37 112.2(5) . . ?
N35 C36 C40 111.0(5) . . ?
C37 C36 C40 111.4(5) . . ?
O38 C37 O39 124.0(6) . . ?
O38 C37 C36 119.1(6) . . ?
O39 C37 C36 116.9(5) . . ?
C37 O39 Zn2 121.5(4) . . ?
C41 C40 C36 113.1(5) . . ?
C42 C41 C46 118.5(6) . . ?
C42 C41 C40 119.9(6) . . ?
C46 C41 C40 121.5(6) . . ?
C43 C42 C41 120.3(7) . . ?
C42 C43 C44 120.0(7) . . ?
C45 C44 C43 120.4(7) . . ?
C44 C45 C46 121.7(8) . . ?
C45 C46 C41 119.0(7) . . ?
C56 N51 C52 119.0(6) . . ?
C56 N51 Zn2 117.6(4) . . ?
C52 N51 Zn2 123.4(5) . . ?
N51 C52 C53 122.3(7) . . ?
C54 C53 C52 119.0(8) . . ?
C53 C54 C55 119.3(8) . . ?
C56 C55 C54 119.8(8) . . ?
N51 C56 C55 120.4(7) . . ?
N51 C56 C57 119.0(6) . . ?
C55 C56 C57 120.5(7) . . ?
C56 C57 N71 109.9(5) . . ?
C62 N61 C66 117.8(6) . . ?
C62 N61 Zn2 124.7(5) . . ?
C66 N61 Zn2 117.1(5) . . ?
N61 C62 C63 122.4(7) . . ?
C64 C63 C62 120.4(9) . . ?
C63 C64 C65 118.8(7) . . ?
C66 C65 C64 119.5(7) . . ?
N61 C66 C65 121.1(7) . . ?
N61 C66 C67 116.6(6) . . ?
C65 C66 C67 122.3(6) . . ?
N71 C67 C66 109.4(5) . . ?
C72 N71 C67 111.8(5) . . ?
C72 N71 C57 114.5(6) . . ?
C67 N71 C57 112.8(5) . . ?
C72 N71 Zn2 105.7(4) . . ?
C67 N71 Zn2 105.5(4) . . ?
C57 N71 Zn2 105.8(4) . . ?
N71 C72 C73 107.2(5) . . ?
O74 C73 N74 122.1(7) . . ?
O74 C73 C72 119.4(6) . . ?
N74 C73 C72 118.5(6) . . ?
C73 O74 Zn2 117.5(4) . . ?
C73 N74 C76 122.2(6) . . ?
N74 C76 C77 113.8(6) . . ?
N74 C76 C80 111.0(8) . . ?
C77 C76 C80 111.7(7) . . ?
O78 C77 O79 125.1(8) . . ?
O78 C77 C76 119.6(7) . . ?
O79 C77 C76 115.3(6) . . ?
C77 O79 Zn3 117.5(5) . . ?
C76 C80 C81 112.4(7) . . ?
C82 C81 C86 141.5(17) . . ?
C82 C81 C80 121.0(9) . . ?
C86 C81 C80 97.2(14) . . ?
C81 C82 C83 116.4(14) . . ?
C84 C83 C82 102.7(18) . . ?
C85 C84 C83 153(3) . . ?
C84 C85 C86 106.1(19) . . ?
C81 C86 C85 99(2) . . ?
C92 N91 C96 119.7(6) . . ?
C92 N91 Zn3 123.7(5) . . ?
C96 N91 Zn3 115.5(5) . . ?
N91 C92 C93 121.1(8) . . ?
C94 C93 C92 118.9(8) . . ?
C93 C94 C95 119.6(7) . . ?
C96 C95 C94 119.4(8) . . ?
N91 C96 C95 121.0(7) . . ?
N91 C96 C97 118.3(6) . . ?
C95 C96 C97 120.7(7) . . ?
N121 C97 C96 108.0(5) . . ?
C106 N101 C102 119.9(6) . . ?
C106 N101 Zn3 118.2(5) . . ?
C102 N101 Zn3 121.8(5) . . ?
N101 C102 C103 123.0(8) . . ?
C102 C103 C104 116.6(8) . . ?
C105 C104 C103 119.4(9) . . ?
C104 C105 C106 119.3(10) . . ?
N101 C106 C105 121.6(8) . . ?
N101 C106 C107 117.3(6) . . ?
C105 C106 C107 120.8(7) . . ?
N121 C107 C106 110.2(5) . . ?
O118 C111 O119 125.3(6) . . ?
O118 C111 C116 118.4(6) . . ?
O119 C111 C116 116.2(6) . . ?
N121 C112 C113 108.1(5) . . ?
O114 C113 N115 121.6(6) . . ?
O114 C113 C112 119.8(6) . . ?
N115 C113 C112 118.5(6) . . ?
C113 O114 Zn3 117.9(4) . . ?
C113 N115 C116 119.5(6) . . ?
N115 C116 C120 108.7(5) . . ?
N115 C116 C111 112.4(5) . . ?
C120 C116 C111 112.8(5) . . ?
C111 O119 Zn1 124.5(5) . 1_655 ?
C121 C120 C116 112.4(5) . . ?
C107 N121 C112 114.0(5) . . ?
C107 N121 C97 113.7(5) . . ?
C112 N121 C97 110.6(5) . . ?
C107 N121 Zn3 106.1(4) . . ?
C112 N121 Zn3 105.6(4) . . ?
C97 N121 Zn3 106.1(4) . . ?
C126 C121 C122 120.4(7) . . ?
C126 C121 C120 119.4(7) . . ?
C122 C121 C120 120.1(7) . . ?
C123 C122 C121 118.2(10) . . ?
C124 C123 C122 123.0(11) . . ?
C125 C124 C123 118.6(10) . . ?
C124 C125 C126 122.0(14) . . ?
C121 C126 C125 117.7(12) . . ?
C132 N131 C136 119.8(6) . . ?
C132 N131 Zn4 124.0(5) . . ?
C136 N131 Zn4 115.9(5) . . ?
N131 C132 C133 121.0(7) . . ?
C132 C133 C134 118.9(8) . . ?
C135 C134 C133 119.4(7) . . ?
C134 C135 C136 120.5(8) . . ?
N131 C136 C135 120.2(7) . . ?
N131 C136 C137 116.0(7) . . ?
C135 C136 C137 123.7(7) . . ?
N151 C137 C136 109.7(6) . . ?
C146 N141 C142 121.6(8) . . ?
C146 N141 Zn4 115.7(5) . . ?
C142 N141 Zn4 122.7(7) . . ?
N141 C142 C143 120.8(10) . . ?
C144 C143 C142 117.3(9) . . ?
C143 C144 C145 122.1(9) . . ?
C144 C145 C146 116.4(11) . . ?
N141 C146 C145 121.5(8) . . ?
N141 C146 C147 119.3(7) . . ?
C145 C146 C147 118.6(9) . . ?
N151 C147 C146 111.1(8) . . ?
C147 N151 C152 114.1(7) . . ?
C147 N151 C137 113.2(7) . . ?
C152 N151 C137 112.5(6) . . ?
C147 N151 Zn4 105.3(5) . . ?
C152 N151 Zn4 105.5(6) . . ?
C137 N151 Zn4 105.1(5) . . ?
N151 C152 C153 108.1(7) . . ?
O154 C153 N155 120.9(8) . . ?
O154 C153 C152 119.3(7) . . ?
N155 C153 C152 119.7(7) . . ?
C153 O154 Zn4 116.9(5) . . ?
C153 N155 C156 122.6(7) . . ?
N155 C156 C160 112.5(7) . . ?
N155 C156 C157 111.1(6) . . ?
C160 C156 C157 109.2(6) . . ?
O158 C157 O159 126.4(7) . . ?
O158 C157 C156 117.9(7) . . ?
O159 C157 C156 115.6(7) . . ?
C157 O159 Zn6 122.7(5) . 1_655 ?
C156 C160 C161 111.2(5) . . ?
C162 C161 C166 113.8(11) . . ?
C162 C161 C160 126.4(12) . . ?
C166 C161 C160 119.6(9) . . ?
C161 C162 C163 123.0(15) . . ?
C164 C163 C162 114.1(13) . . ?
C163 C164 C165 125.4(18) . . ?
C164 C165 C166 120.8(19) . . ?
C165 C166 C161 122.5(14) . . ?
C172 N171 C176 119.6(7) . . ?
C172 N171 Zn5 126.2(5) . . ?
C176 N171 Zn5 114.2(5) . . ?
N171 C172 C173 124.2(9) . . ?
C172 C173 C174 117.0(9) . . ?
C173 C174 C175 119.3(8) . . ?
C176 C175 C174 121.7(10) . . ?
N171 C176 C175 117.9(9) . . ?
N171 C176 C177 117.1(7) . . ?
C175 C176 C177 125.0(8) . . ?
N191 C177 C176 111.7(6) . . ?
C186 N181 C182 117.9(7) . . ?
C186 N181 Zn5 117.0(6) . . ?
C182 N181 Zn5 124.9(5) . . ?
C183 C182 N181 123.5(8) . . ?
C182 C183 C184 117.2(10) . . ?
C183 C184 C185 120.1(8) . . ?
C186 C185 C184 119.2(9) . . ?
N181 C186 C185 121.7(9) . . ?
N181 C186 C187 116.1(7) . . ?
C185 C186 C187 122.1(8) . . ?
C186 C187 N191 110.6(6) . . ?
C177 N191 C192 113.8(7) . . ?
C177 N191 C187 111.8(6) . . ?
C192 N191 C187 112.7(6) . . ?
C177 N191 Zn5 105.8(4) . . ?
C192 N191 Zn5 106.4(4) . . ?
C187 N191 Zn5 105.6(5) . . ?
N191 C192 C193 106.9(6) . . ?
O194 C193 N195 120.9(7) . . ?
O194 C193 C192 118.6(6) . . ?
N195 C193 C192 120.4(7) . . ?
C193 O194 Zn5 117.1(4) . . ?
C193 N195 C196 120.8(7) . . ?
N195 C196 C200 113.8(8) . . ?
N195 C196 C197 109.6(6) . . ?
C200 C196 C197 113.5(7) . . ?
O198 C197 O199 124.6(7) . . ?
O198 C197 C196 116.6(7) . . ?
O199 C197 C196 118.8(7) . . ?
C197 O199 Zn4 123.3(5) . . ?
C196 C200 C201 111.8(7) . . ?
C206 C201 C202 121.2(11) . . ?
C206 C201 C200 119.5(11) . . ?
C202 C201 C200 119.2(10) . . ?
C203 C202 C201 123.4(12) . . ?
C202 C203 C204 114.6(14) . . ?
C205 C204 C203 116.9(14) . . ?
C206 C205 C204 121.3(16) . . ?
C201 C206 C205 122.5(14) . . ?
C216 N212 C212 119.3(6) . . ?
C216 N212 Zn6 115.9(5) . . ?
C212 N212 Zn6 124.6(5) . . ?
N212 C212 C213 121.2(7) . . ?
C214 C213 C212 118.2(8) . . ?
C215 C214 C213 119.3(8) . . ?
C214 C215 C216 120.8(6) . . ?
N212 C216 C215 121.0(6) . . ?
N212 C216 C217 116.3(6) . . ?
C215 C216 C217 122.7(6) . . ?
N231 C217 C216 111.8(5) . . ?
C226 N221 C222 119.5(8) . . ?
C226 N221 Zn6 114.5(5) . . ?
C222 N221 Zn6 126.0(6) . . ?
N221 C222 C223 120.7(10) . . ?
C224 C223 C222 121.0(10) . . ?
C223 C224 C225 118.8(9) . . ?
C224 C225 C226 118.6(10) . . ?
N221 C226 C225 121.1(8) . . ?
N221 C226 C227 118.3(7) . . ?
C225 C226 C227 120.6(8) . . ?
N231 C227 C226 111.8(6) . . ?
C232 N231 C227 113.8(6) . . ?
C232 N231 C217 111.6(6) . . ?
C227 N231 C217 113.0(6) . . ?
C232 N231 Zn6 107.5(4) . . ?
C227 N231 Zn6 105.3(4) . . ?
C217 N231 Zn6 104.9(4) . . ?
N231 C232 C233 107.3(6) . . ?
O234 C233 N235 123.1(7) . . ?
O234 C233 C232 119.6(6) . . ?
N235 C233 C232 117.3(6) . . ?
C233 O234 Zn6 117.4(5) . . ?
C233 N235 C236 121.4(6) . . ?
N235 C236 C240 110.4(5) . . ?
N235 C236 C237 111.4(6) . . ?
C240 C236 C237 111.9(5) . . ?
O238 C237 O239 125.4(6) . . ?
O238 C237 C236 118.0(7) . . ?
O239 C237 C236 116.5(7) . . ?
C237 O239 Zn5 117.2(5) . . ?
C241 C240 C236 112.2(6) . . ?
C246 C241 C242 117.0(7) . . ?
C246 C241 C240 121.6(7) . . ?
C242 C241 C240 121.2(7) . . ?
C243 C242 C241 122.3(9) . . ?
C244 C243 C242 118.3(10) . . ?
C243 C244 C245 121.8(9) . . ?
C244 C245 C246 118.5(10) . . ?
C241 C246 C245 121.8(10) . . ?
O300 S300 O301 106.6(10) . . ?
O300 S300 O302 118.5(8) . . ?
O301 S300 O302 113.8(7) . . ?
O300 S300 C300 107.4(8) . . ?
O301 S300 C300 105.5(8) . . ?
O302 S300 C300 104.2(4) . . ?
F302 C300 F300 102(2) . . ?
F302 C300 F301 108.7(13) . . ?
F300 C300 F301 108.7(15) . . ?
F302 C300 S300 114.2(11) . . ?
F300 C300 S300 111.6(13) . . ?
F301 C300 S300 110.9(9) . . ?
O312 S310 O310 112.5(14) . . ?
O312 S310 O311 104.3(11) . . ?
O310 S310 O311 118.2(9) . . ?
O312 S310 C310 113.0(11) . . ?
O310 S310 C310 100.6(9) . . ?
O311 S310 C310 108.6(8) . . ?
F311 C310 F310 109.0(18) . . ?
F311 C310 F312 108.6(15) . . ?
F310 C310 F312 104.3(14) . . ?
F311 C310 S310 113.3(14) . . ?
F310 C310 S310 112.8(11) . . ?
F312 C310 S310 108.4(14) . . ?
S320 O323 O321 39.5(3) . . ?
O321 S320 O322 137.0(8) . . ?
O321 S320 O323 88.8(7) . . ?
O322 S320 O323 119.5(6) . . ?
O321 S320 C320 98.1(6) . . ?
O322 S320 C320 106.1(7) . . ?
O323 S320 C320 101.3(5) . . ?
F323 C320 F321 136.6(15) . . ?
F323 C320 F322 119.9(12) . . ?
F321 C320 F322 99.1(12) . . ?
F323 C320 S320 98.4(10) . . ?
F321 C320 S320 95.2(12) . . ?
F322 C320 S320 96.6(12) . . ?
S320 O321 O323 51.8(6) . . ?
O332 S330 O330 113.1(11) . . ?
O332 S330 O331 114.1(7) . . ?
O330 S330 O331 114.7(8) . . ?
O332 S330 C330 110.5(9) . . ?
O330 S330 C330 103.9(7) . . ?
O331 S330 C330 99.0(6) . . ?
F331 C330 F330 112.0(11) . . ?
F331 C330 F332 103.5(10) . . ?
F330 C330 F332 105.7(13) . . ?
F331 C330 S330 115.7(10) . . ?
F330 C330 S330 112.7(9) . . ?
F332 C330 S330 106.1(8) . . ?
O361 S360 O362 119.1(4) . . ?
O361 S360 C360 115.5(5) . . ?
O362 S360 C360 112.9(5) . . ?
O361 S360 O363 107.0(4) . . ?
O362 S360 O363 105.3(5) . . ?
C360 S360 O363 92.7(6) . . ?
O361 S360 F363 96.6(4) . . ?
O362 S360 F363 99.4(4) . . ?
C360 S360 F363 38.2(4) . . ?
O363 S360 F363 130.8(5) . . ?
F361 C360 F362 102.4(10) . . ?
F361 C360 F363 127.3(12) . . ?
F362 C360 F363 126.5(11) . . ?
F361 C360 S360 101.7(10) . . ?
F362 C360 S360 102.1(10) . . ?
F363 C360 S360 87.5(8) . . ?
C360 F363 S360 54.3(7) . . ?
O372 S370 O371 120.0(8) . . ?
O372 S370 O370 115.7(13) . . ?
O371 S370 O370 109.1(11) . . ?
O372 S370 C370 104.0(8) . . ?
O371 S370 C370 100.6(7) . . ?
O370 S370 C370 104.9(8) . . ?
F372 C370 F370 113.0(14) . . ?
F372 C370 F371 108.2(15) . . ?
F370 C370 F371 91.1(13) . . ?
F372 C370 S370 116.6(13) . . ?
F370 C370 S370 113.5(12) . . ?
F371 C370 S370 111.5(8) . . ?
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
Zn1 O119 1.965(5) 1_455 ?
Zn1 N21 2.038(6) . ?
Zn1 N11 2.052(5) . ?
Zn1 O34 2.066(4) . ?
Zn1 N31 2.245(6) . ?
Zn2 O39 1.979(4) . ?
Zn2 N61 2.033(5) . ?
Zn2 O74 2.059(4) . ?
Zn2 N51 2.067(5) . ?
Zn2 N71 2.277(5) . ?
Zn3 O79 1.959(5) . ?
Zn3 O114 2.057(4) . ?
Zn3 N91 2.073(6) . ?
Zn3 N101 2.082(6) . ?
Zn3 N121 2.272(5) . ?
Zn4 O199 1.952(6) . ?
Zn4 N131 2.065(5) . ?
Zn4 N141 2.079(7) . ?
Zn4 O154 2.080(5) . ?
Zn4 N151 2.225(7) . ?
Zn5 O239 1.969(4) . ?
Zn5 N181 2.050(6) . ?
Zn5 O194 2.062(5) . ?
Zn5 N171 2.061(6) . ?
Zn5 N191 2.213(5) . ?
Zn6 O159 1.960(5) 1_455 ?
Zn6 N212 2.053(6) . ?
Zn6 N221 2.059(7) . ?
Zn6 O234 2.078(5) . ?
Zn6 N231 2.211(6) . ?
N11 C12 1.329(10) . ?
N11 C16 1.328(9) . ?
C12 C13 1.393(12) . ?
C13 C14 1.441(17) . ?
C14 C15 1.345(14) . ?
C15 C16 1.386(11) . ?
C16 C17 1.520(10) . ?
C17 N31 1.467(8) . ?
N21 C26 1.338(9) . ?
N21 C22 1.349(9) . ?
C22 C23 1.375(12) . ?
C23 C24 1.339(13) . ?
C24 C25 1.420(11) . ?
C25 C26 1.387(10) . ?
C26 C27 1.519(9) . ?
C27 N31 1.475(9) . ?
N31 C32 1.470(8) . ?
C32 C33 1.534(9) . ?
C33 O34 1.251(7) . ?
C33 N35 1.303(8) . ?
N35 C36 1.445(8) . ?
C36 C37 1.539(8) . ?
C36 C40 1.541(8) . ?
C37 O38 1.216(9) . ?
C37 O39 1.275(8) . ?
C40 C41 1.500(8) . ?
C41 C42 1.410(9) . ?
C41 C46 1.417(9) . ?
C42 C43 1.369(10) . ?
C43 C44 1.389(12) . ?
C44 C45 1.350(13) . ?
C45 C46 1.378(10) . ?
N51 C56 1.330(9) . ?
N51 C52 1.354(8) . ?
C52 C53 1.369(11) . ?
C53 C54 1.334(15) . ?
C54 C55 1.396(14) . ?
C55 C56 1.371(11) . ?
C56 C57 1.499(10) . ?
C57 N71 1.519(8) . ?
N61 C62 1.332(10) . ?
N61 C66 1.363(8) . ?
C62 C63 1.407(11) . ?
C63 C64 1.309(15) . ?
C64 C65 1.412(14) . ?
C65 C66 1.386(10) . ?
C66 C67 1.518(10) . ?
C67 N71 1.460(8) . ?
N71 C72 1.448(10) . ?
C72 C73 1.516(11) . ?
C73 O74 1.257(8) . ?
C73 N74 1.293(9) . ?
N74 C76 1.446(10) . ?
C76 C77 1.523(12) . ?
C76 C80 1.553(10) . ?
C77 O78 1.208(10) . ?
C77 O79 1.297(9) . ?
C80 C81 1.773(17) . ?
C81 C82 1.281(16) . ?
C81 C86 1.55(2) . ?
C82 C83 1.435(18) . ?
C83 C84 1.39(3) . ?
C84 C85 1.28(3) . ?
C85 C86 1.69(3) . ?
N91 C92 1.343(10) . ?
N91 C96 1.338(10) . ?
C92 C93 1.407(11) . ?
C93 C94 1.360(13) . ?
C94 C95 1.380(12) . ?
C95 C96 1.390(9) . ?
C96 C97 1.523(11) . ?
C97 N121 1.486(8) . ?
N101 C106 1.313(9) . ?
N101 C102 1.347(9) . ?
C102 C103 1.364(11) . ?
C103 C104 1.418(16) . ?
C104 C105 1.377(14) . ?
C105 C106 1.374(11) . ?
C106 C107 1.505(10) . ?
C107 N121 1.477(8) . ?
C111 O118 1.248(9) . ?
C111 O119 1.261(8) . ?
C111 C116 1.531(9) . ?
C112 N121 1.486(9) . ?
C112 C113 1.500(10) . ?
C113 O114 1.260(8) . ?
C113 N115 1.320(8) . ?
N115 C116 1.453(8) . ?
C116 C120 1.539(8) . ?
O119 Zn1 1.965(5) 1_655 ?
C120 C121 1.529(9) . ?
C121 C126 1.348(13) . ?
C121 C122 1.394(12) . ?
C122 C123 1.374(13) . ?
C123 C124 1.33(2) . ?
C124 C125 1.33(2) . ?
C125 C126 1.428(15) . ?
N131 C132 1.334(10) . ?
N131 C136 1.358(9) . ?
C132 C133 1.377(11) . ?
C133 C134 1.379(13) . ?
C134 C135 1.349(14) . ?
C135 C136 1.367(11) . ?
C136 C137 1.514(11) . ?
C137 N151 1.480(10) . ?
N141 C146 1.298(12) . ?
N141 C142 1.351(10) . ?
C142 C143 1.414(13) . ?
C143 C144 1.352(16) . ?
C144 C145 1.407(15) . ?
C145 C146 1.417(12) . ?
C146 C147 1.482(12) . ?
C147 N151 1.484(11) . ?
N151 C152 1.467(11) . ?
C152 C153 1.500(13) . ?
C153 O154 1.245(9) . ?
C153 N155 1.323(9) . ?
N155 C156 1.420(11) . ?
C156 C160 1.518(11) . ?
C156 C157 1.577(9) . ?
C157 O158 1.223(10) . ?
C157 O159 1.271(9) . ?
O159 Zn6 1.960(5) 1_655 ?
C160 C161 1.563(11) . ?
C161 C162 1.251(16) . ?
C161 C166 1.394(16) . ?
C162 C163 1.54(2) . ?
C163 C164 1.25(2) . ?
C164 C165 1.24(3) . ?
C165 C166 1.353(15) . ?
N171 C172 1.317(10) . ?
N171 C176 1.399(10) . ?
C172 C173 1.361(12) . ?
C173 C174 1.396(17) . ?
C174 C175 1.374(17) . ?
C175 C176 1.361(12) . ?
C176 C177 1.453(12) . ?
C177 N191 1.464(9) . ?
N181 C186 1.341(9) . ?
N181 C182 1.340(11) . ?
C182 C183 1.371(12) . ?
C183 C184 1.388(15) . ?
C184 C185 1.356(18) . ?
C185 C186 1.379(13) . ?
C186 C187 1.480(13) . ?
C187 N191 1.489(11) . ?
N191 C192 1.492(11) . ?
C192 C193 1.491(11) . ?
C193 O194 1.276(9) . ?
C193 N195 1.312(9) . ?
N195 C196 1.472(11) . ?
C196 C200 1.519(13) . ?
C196 C197 1.540(11) . ?
C197 O198 1.241(9) . ?
C197 O199 1.228(9) . ?
C200 C201 1.604(15) . ?
C201 C206 1.320(18) . ?
C201 C202 1.364(16) . ?
C202 C203 1.366(15) . ?
C203 C204 1.54(3) . ?
C204 C205 1.40(2) . ?
C205 C206 1.34(2) . ?
N212 C216 1.349(8) . ?
N212 C212 1.353(10) . ?
C212 C213 1.405(12) . ?
C213 C214 1.378(12) . ?
C214 C215 1.369(11) . ?
C215 C216 1.362(9) . ?
C216 C217 1.503(10) . ?
C217 N231 1.472(9) . ?
N221 C226 1.338(11) . ?
N221 C222 1.367(11) . ?
C222 C223 1.375(15) . ?
C223 C224 1.372(18) . ?
C224 C225 1.380(16) . ?
C225 C226 1.428(12) . ?
C226 C227 1.481(12) . ?
C227 N231 1.455(10) . ?
N231 C232 1.460(10) . ?
C232 C233 1.506(11) . ?
C233 O234 1.243(9) . ?
C233 N235 1.322(9) . ?
N235 C236 1.446(9) . ?
C236 C240 1.535(9) . ?
C236 C237 1.524(8) . ?
C237 O238 1.251(10) . ?
C237 O239 1.271(9) . ?
C240 C241 1.475(9) . ?
C241 C246 1.379(11) . ?
C241 C242 1.391(11) . ?
C242 C243 1.372(13) . ?
C243 C244 1.386(18) . ?
C244 C245 1.351(18) . ?
C245 C246 1.398(13) . ?
O300 S300 1.365(9) . ?
S300 O301 1.397(10) . ?
S300 O302 1.411(7) . ?
S300 C300 1.780(12) . ?
F300 C300 1.23(2) . ?
C300 F302 1.223(18) . ?
C300 F301 1.335(10) . ?
O310 S310 1.386(9) . ?
S310 O312 1.171(16) . ?
S310 O311 1.403(10) . ?
S310 C310 1.75(2) . ?
F310 C310 1.311(17) . ?
C310 F311 1.27(2) . ?
C310 F312 1.38(2) . ?
O323 S320 1.496(7) . ?
O323 O321 1.904(16) . ?
S320 O321 1.210(9) . ?
S320 O322 1.453(7) . ?
S320 C320 1.915(14) . ?
F323 C320 1.379(13) . ?
C320 F321 1.362(13) . ?
C320 F322 1.377(13) . ?
O330 S330 1.415(13) . ?
S330 O332 1.381(12) . ?
S330 O331 1.451(10) . ?
S330 C330 1.785(13) . ?
C330 F331 1.287(14) . ?
C330 F330 1.296(16) . ?
C330 F332 1.439(16) . ?
S360 O361 1.388(6) . ?
S360 O362 1.406(6) . ?
S360 C360 1.826(15) . ?
S360 O363 1.788(8) . ?
S360 F363 2.246(15) . ?
C360 F361 1.392(12) . ?
C360 F362 1.386(12) . ?
C360 F363 1.392(13) . ?
O370 S370 1.455(15) . ?
S370 O372 1.353(14) . ?
S370 O371 1.405(11) . ?
S370 C370 1.751(16) . ?
F370 C370 1.329(17) . ?
C370 F372 1.190(15) . ?
C370 F371 1.332(18) . ?
