#------------------------------------------------------------------------------
#$Date: 2021-06-15 04:02:23 +0300 (Tue, 15 Jun 2021) $
#$Revision: 266448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/34/1563418.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_1563418
loop_
_publ_author_name
'Sasano, Yoshifumi'
'Maeda, Hiromitsu'
'Tanaka, Hiroki'
'Haketa, Yohei'
'Kobayashi, Yoichi'
'Ishibashi, Yukihide'
'Asahi, Tsuyoshi'
'Morimoto, Tatsuki'
'Yasuda, Nobuhiro'
'Sato, Ryuma'
'Shigeta, Yasuteru'
_publ_section_title
;
 Ion-pairing π-electronic systems: ordered arrangement and
 noncovalent interactions of negatively charged porphyrins
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02260A
_journal_year                    2021
_chemical_formula_moiety         'C38 H10 F15 N4 O Zn, C16 H36 N, C2.5 H3.5'
_chemical_formula_sum            'C56.5 H49.5 Cl F15 N5 O Zn'
_chemical_formula_weight         1200.33
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-30 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                92.310(2)
_cell_angle_beta                 94.162(2)
_cell_angle_gamma                101.368(2)
_cell_formula_units_Z            4
_cell_length_a                   15.303(3)
_cell_length_b                   16.985(3)
_cell_length_c                   20.280(4)
_cell_measurement_reflns_used    44052
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.140
_cell_measurement_theta_min      1.111
_cell_volume                     5146.1(17)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7829
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44052
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        28.017
_diffrn_reflns_theta_max         28.140
_diffrn_reflns_theta_min         1.111
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2454
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.216
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.0087(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         18560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1250P)²+24.8810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11664
_reflns_number_total             18560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02260a2.cif
_cod_data_source_block           171217_ys_5-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5146.2(17)
_cod_original_formula_sum        'C56.50 H49.50 Cl F15 N5 O Zn'
_cod_database_code               1563418
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0466(4) 0.4676(4) 0.5626(3) 0.0237(14) Uani 1 1 d . . . . .
C2 C 0.0340(4) 0.4410(4) 0.5758(3) 0.0238(14) Uani 1 1 d . . . . .
C3 C 0.0421(5) 0.3601(4) 0.5799(3) 0.0252(15) Uani 1 1 d . . . . .
H1 H -0.0055 0.3144 0.5753 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1296(5) 0.3595(4) 0.5916(3) 0.0302(16) Uani 1 1 d . . . . .
H2 H 0.1556 0.3137 0.5979 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1756(4) 0.4411(4) 0.5927(3) 0.0259(15) Uani 1 1 d . . . . .
C6 C 0.2683(4) 0.4674(4) 0.5974(3) 0.0252(15) Uani 1 1 d . . . . .
C7 C 0.3152(5) 0.5433(4) 0.5930(3) 0.0250(15) Uani 1 1 d . . . . .
C8 C 0.4106(4) 0.5689(5) 0.6000(3) 0.0298(16) Uani 1 1 d . . . . .
H3 H 0.4529 0.5356 0.6081 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4291(5) 0.6482(4) 0.5931(4) 0.0316(16) Uani 1 1 d . . . . .
H4 H 0.4869 0.6817 0.5945 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3459(5) 0.6732(4) 0.5830(3) 0.0286(16) Uani 1 1 d . . . . .
C11 C 0.3356(5) 0.7522(4) 0.5746(3) 0.0260(15) Uani 1 1 d . . . . .
C12 C 0.2568(5) 0.7793(4) 0.5693(4) 0.0276(15) Uani 1 1 d . . . . .
C13 C 0.2477(5) 0.8604(4) 0.5638(4) 0.0346(17) Uani 1 1 d . . . . .
H5 H 0.2945 0.9058 0.5613 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1591(5) 0.8602(5) 0.5629(4) 0.0330(17) Uani 1 1 d . . . . .
H6 H 0.1326 0.9062 0.5599 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1131(5) 0.7813(4) 0.5670(4) 0.0275(15) Uani 1 1 d . . . . .
C16 C 0.0232(5) 0.7563(4) 0.5704(3) 0.0272(15) Uani 1 1 d . . . . .
C17 C -0.0249(4) 0.6783(4) 0.5745(3) 0.0254(15) Uani 1 1 d . . . . .
C18 C -0.1187(5) 0.6535(4) 0.5709(3) 0.0286(16) Uani 1 1 d . . . . .
H7 H -0.1607 0.6879 0.5712 0.034 Uiso 1 1 calc R U . . .
C19 C -0.1383(5) 0.5720(4) 0.5668(3) 0.0289(16) Uani 1 1 d . . . . .
H8 H -0.1961 0.5383 0.5621 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0564(4) 0.5480(4) 0.5708(3) 0.0229(14) Uani 1 1 d . . . . .
C21 C 0.3231(4) 0.4048(4) 0.6074(3) 0.0268(15) Uani 1 1 d . . . . .
C22 C 0.3502(5) 0.3641(4) 0.5551(3) 0.0311(16) Uani 1 1 d . . . . .
C23 C 0.4013(5) 0.3084(5) 0.5629(4) 0.0329(17) Uani 1 1 d . . . . .
C24 C 0.4290(5) 0.2916(4) 0.6256(4) 0.0330(17) Uani 1 1 d . . . . .
C25 C 0.4050(5) 0.3298(4) 0.6790(4) 0.0308(16) Uani 1 1 d . . . . .
C26 C 0.3495(4) 0.3843(4) 0.6688(3) 0.0273(15) Uani 1 1 d . . . . .
C27 C 0.4200(4) 0.8142(4) 0.5772(3) 0.0269(15) Uani 1 1 d . . . . .
C28 C 0.4487(5) 0.8506(5) 0.5216(4) 0.0362(18) Uani 1 1 d . . . . .
C29 C 0.5253(5) 0.9078(5) 0.5225(4) 0.0377(18) Uani 1 1 d . . . . .
C30 C 0.5755(5) 0.9291(5) 0.5807(5) 0.043(2) Uani 1 1 d . . . . .
C31 C 0.5504(5) 0.8949(5) 0.6367(4) 0.0352(18) Uani 1 1 d . . . . .
C32 C 0.4731(5) 0.8385(4) 0.6347(4) 0.0317(16) Uani 1 1 d . . . . .
C33 C -0.0321(4) 0.8191(4) 0.5626(3) 0.0259(15) Uani 1 1 d . . . . .
C34 C -0.0392(5) 0.8556(5) 0.5042(4) 0.0333(17) Uani 1 1 d . . . . .
C35 C -0.0905(5) 0.9134(5) 0.4944(4) 0.0392(19) Uani 1 1 d . . . . .
C36 C -0.1375(5) 0.9338(5) 0.5448(4) 0.0380(19) Uani 1 1 d . . . . .
C37 C -0.1320(5) 0.8990(4) 0.6028(4) 0.0334(17) Uani 1 1 d . . . . .
C38 C -0.0802(5) 0.8433(4) 0.6111(3) 0.0293(16) Uani 1 1 d . . . . .
C39 C 1.0281(4) 0.5498(4) 0.9387(3) 0.0250(15) Uani 1 1 d . . . . .
C40 C 0.9350(5) 0.5318(4) 0.9256(3) 0.0274(15) Uani 1 1 d . . . . .
C41 C 0.8802(4) 0.5894(4) 0.9252(3) 0.0248(14) Uani 1 1 d . . . . .
H9 H 0.8996 0.6458 0.9333 0.030 Uiso 1 1 calc R U . . .
C42 C 0.7945(4) 0.5494(4) 0.9111(3) 0.0273(15) Uani 1 1 d . . . . .
H10 H 0.7427 0.5722 0.9057 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7979(5) 0.4668(4) 0.9060(3) 0.0260(15) Uani 1 1 d . . . . .
C44 C 0.7243(4) 0.4034(4) 0.9019(3) 0.0215(14) Uani 1 1 d . . . . .
C45 C 0.7228(4) 0.3234(4) 0.9079(4) 0.0272(15) Uani 1 1 d . . . . .
C46 C 0.6453(5) 0.2604(4) 0.9052(4) 0.0344(17) Uani 1 1 d . . . . .
H11 H 0.5849 0.2661 0.8975 0.041 Uiso 1 1 calc R U . . .
C47 C 0.6733(4) 0.1926(4) 0.9155(4) 0.0279(15) Uani 1 1 d . . . . .
H12 H 0.6361 0.1411 0.9179 0.034 Uiso 1 1 calc R U . . .
C48 C 0.7686(5) 0.2100(4) 0.9225(4) 0.0284(16) Uani 1 1 d . . . . .
C49 C 0.8238(4) 0.1569(4) 0.9286(4) 0.0268(15) Uani 1 1 d . . . . .
C50 C 0.9155(4) 0.1720(4) 0.9272(3) 0.0245(14) Uani 1 1 d . . . . .
C51 C 0.9707(5) 0.1138(4) 0.9227(3) 0.0286(15) Uani 1 1 d . . . . .
H13 H 0.9517 0.0574 0.9252 0.034 Uiso 1 1 calc R U . . .
C52 C 1.0535(4) 0.1524(4) 0.9142(3) 0.0265(15) Uani 1 1 d . . . . .
H14 H 1.1037 0.1286 0.9079 0.032 Uiso 1 1 calc R U . . .
C53 C 1.0522(4) 0.2361(4) 0.9165(3) 0.0236(14) Uani 1 1 d . . . . .
C54 C 1.1242(4) 0.2973(4) 0.9117(3) 0.0267(15) Uani 1 1 d . . . . .
C55 C 1.1266(4) 0.3798(4) 0.9170(3) 0.0211(14) Uani 1 1 d . . . . .
C56 C 1.2028(4) 0.4414(4) 0.9187(3) 0.0265(15) Uani 1 1 d . . . . .
H15 H 1.2621 0.4345 0.9138 0.032 Uiso 1 1 calc R U . . .
C57 C 1.1768(4) 0.5128(4) 0.9287(3) 0.0225(14) Uani 1 1 d . . . . .
H16 H 1.2141 0.5648 0.9332 0.027 Uiso 1 1 calc R U . . .
C58 C 1.0837(4) 0.4936(4) 0.9309(3) 0.0217(14) Uani 1 1 d . . . . .
C59 C 0.6352(4) 0.4259(4) 0.8889(3) 0.0273(15) Uani 1 1 d . . . . .
C60 C 0.6100(4) 0.4549(4) 0.8294(3) 0.0273(15) Uani 1 1 d . . . . .
C61 C 0.5291(4) 0.4758(4) 0.8172(3) 0.0246(15) Uani 1 1 d . . . . .
C62 C 0.4712(4) 0.4677(4) 0.8642(3) 0.0266(15) Uani 1 1 d . . . . .
C63 C 0.4912(4) 0.4405(4) 0.9235(3) 0.0263(15) Uani 1 1 d . . . . .
C64 C 0.5744(4) 0.4209(4) 0.9354(3) 0.0234(14) Uani 1 1 d . . . . .
C65 C 0.7797(4) 0.0707(4) 0.9342(3) 0.0248(14) Uani 1 1 d . . . . .
C66 C 0.7446(5) 0.0208(4) 0.8817(3) 0.0330(17) Uani 1 1 d . . . . .
C67 C 0.7056(5) -0.0580(4) 0.8863(4) 0.0348(17) Uani 1 1 d . . . . .
C68 C 0.6998(5) -0.0888(4) 0.9470(4) 0.0308(16) Uani 1 1 d . . . . .
C69 C 0.7333(5) -0.0410(4) 1.0013(4) 0.0332(17) Uani 1 1 d . . . . .
C70 C 0.7725(5) 0.0370(4) 0.9947(4) 0.0301(16) Uani 1 1 d . . . . .
C71 C 1.2076(4) 0.2720(4) 0.8943(3) 0.0244(14) Uani 1 1 d . . . . .
C72 C 1.2149(4) 0.2394(4) 0.8333(3) 0.0289(16) Uani 1 1 d . . . . .
C73 C 1.2907(5) 0.2138(5) 0.8157(4) 0.0341(17) Uani 1 1 d . . . . .
C74 C 1.3621(5) 0.2225(4) 0.8605(4) 0.0311(16) Uani 1 1 d . . . . .
C75 C 1.3587(4) 0.2564(4) 0.9218(4) 0.0300(16) Uani 1 1 d . . . . .
C76 C 1.2827(5) 0.2793(4) 0.9391(3) 0.0270(15) Uani 1 1 d . . . . .
C77 C 0.1461(5) 0.7957(4) 0.7429(4) 0.0360(18) Uani 1 1 d . . . . .
H41 H 0.1007 0.8295 0.7359 0.043 Uiso 1 1 calc R U . . .
H42 H 0.1561 0.7731 0.6990 0.043 Uiso 1 1 calc R U . . .
C78 C 0.2329(6) 0.8490(5) 0.7721(5) 0.049(2) Uani 1 1 d . . . . .
H43 H 0.2269 0.8634 0.8191 0.058 Uiso 1 1 calc R U . . .
H44 H 0.2815 0.8183 0.7708 0.058 Uiso 1 1 calc R U . . .
C79 C 0.2577(8) 0.9234(6) 0.7368(5) 0.066(3) Uani 1 1 d . . . . .
H45 H 0.3118 0.9553 0.7621 0.079 Uiso 1 1 calc R U . A 3
H46 H 0.2772 0.9067 0.6938 0.079 Uiso 1 1 calc R U . A 3
C80A C 0.2023(13) 0.9769(12) 0.7227(11) 0.069(7) Uiso 0.57(3) 1 d . . P B 3
H80A H 0.1486 0.9488 0.6958 0.103 Uiso 0.57(3) 1 calc R U P B 3
H80B H 0.2340 1.0207 0.6981 0.103 Uiso 0.57(3) 1 calc R U P B 3
H80C H 0.1851 0.9989 0.7641 0.103 Uiso 0.57(3) 1 calc R U P B 3
C80B C 0.1978(19) 0.9810(17) 0.7770(15) 0.073(10) Uiso 0.43(3) 1 d . . P B 4
H80D H 0.1407 0.9794 0.7512 0.110 Uiso 0.43(3) 1 calc R U P B 4
H80E H 0.2314 1.0366 0.7822 0.110 Uiso 0.43(3) 1 calc R U P B 4
H80F H 0.1866 0.9604 0.8207 0.110 Uiso 0.43(3) 1 calc R U P B 4
C81 C 0.0795(5) 0.7585(5) 0.8482(3) 0.0293(16) Uani 1 1 d . . . . .
H47 H 0.0672 0.7132 0.8775 0.035 Uiso 1 1 calc R U . . .
H48 H 0.1295 0.7991 0.8704 0.035 Uiso 1 1 calc R U . . .
C82 C -0.0024(5) 0.7956(5) 0.8406(4) 0.0344(17) Uani 1 1 d . . . . .
H49 H 0.0071 0.8386 0.8088 0.041 Uiso 1 1 calc R U . . .
H50 H -0.0547 0.7542 0.8231 0.041 Uiso 1 1 calc R U . . .
C83 C -0.0200(5) 0.8303(5) 0.9067(4) 0.0333(17) Uani 1 1 d . . . . .
H51 H -0.0215 0.7889 0.9398 0.040 Uiso 1 1 calc R U . . .
H52 H 0.0295 0.8759 0.9215 0.040 Uiso 1 1 calc R U . . .
C84 C -0.1071(6) 0.8591(6) 0.9034(4) 0.048(2) Uani 1 1 d . . . . .
H65 H -0.1082 0.8962 0.8677 0.072 Uiso 1 1 calc R U . . .
H66 H -0.1129 0.8869 0.9457 0.072 Uiso 1 1 calc R U . . .
H67 H -0.1569 0.8129 0.8947 0.072 Uiso 1 1 calc R U . . .
C85 C 0.0322(5) 0.6763(4) 0.7428(3) 0.0304(16) Uani 1 1 d . . . . .
H53 H 0.0546 0.6554 0.7024 0.036 Uiso 1 1 calc R U . . .
H54 H -0.0109 0.7101 0.7287 0.036 Uiso 1 1 calc R U . . .
C86 C -0.0161(5) 0.6063(4) 0.7782(3) 0.0294(16) Uani 1 1 d . . . . .
H55 H 0.0232 0.5668 0.7842 0.035 Uiso 1 1 calc R U . . .
H56 H -0.0280 0.6258 0.8227 0.035 Uiso 1 1 calc R U . . .
C87 C -0.1023(6) 0.5653(5) 0.7420(4) 0.0372(18) Uani 1 1 d . . . . .
H57 H -0.1259 0.5159 0.7647 0.045 Uiso 1 1 calc R U . . .
H58 H -0.0903 0.5485 0.6968 0.045 Uiso 1 1 calc R U . . .
C88 C -0.1740(5) 0.6152(5) 0.7365(4) 0.0403(19) Uani 1 1 d . . . . .
H68 H -0.1848 0.6343 0.7808 0.061 Uiso 1 1 calc R U . . .
H69 H -0.2294 0.5822 0.7151 0.061 Uiso 1 1 calc R U . . .
H70 H -0.1542 0.6614 0.7099 0.061 Uiso 1 1 calc R U . . .
C89 C 0.1794(5) 0.6807(5) 0.8033(4) 0.0349(18) Uani 1 1 d . . . . .
H59 H 0.1526 0.6365 0.8304 0.042 Uiso 1 1 calc R U . . .
H60 H 0.2280 0.7163 0.8315 0.042 Uiso 1 1 calc R U . . .
C90 C 0.2200(7) 0.6449(6) 0.7460(5) 0.058(3) Uani 1 1 d . . . . .
H61 H 0.1735 0.6044 0.7201 0.069 Uiso 1 1 calc R U . . .
H62 H 0.2430 0.6877 0.7163 0.069 Uiso 1 1 calc R U . . .
C91 C 0.2955(7) 0.6056(6) 0.7711(5) 0.059(3) Uani 1 1 d . . . . .
H63 H 0.3162 0.5778 0.7332 0.071 Uiso 1 1 calc R U . . .
H64 H 0.2722 0.5643 0.8019 0.071 Uiso 1 1 calc R U . . .
C92 C 0.3752(7) 0.6634(7) 0.8064(8) 0.088(4) Uani 1 1 d . . . . .
H71 H 0.3940 0.7086 0.7786 0.132 Uiso 1 1 calc R U . . .
H72 H 0.4246 0.6352 0.8147 0.132 Uiso 1 1 calc R U . . .
H73 H 0.3583 0.6836 0.8486 0.132 Uiso 1 1 calc R U . . .
C93 C 0.7595(5) 0.2974(5) 0.6423(4) 0.0359(18) Uani 1 1 d . . . . .
H17 H 0.8124 0.3227 0.6198 0.043 Uiso 1 1 calc R U . . .
H18 H 0.7229 0.2554 0.6110 0.043 Uiso 1 1 calc R U . . .
C94 C 0.7060(5) 0.3596(5) 0.6558(4) 0.0308(16) Uani 1 1 d . . . . .
H19 H 0.7447 0.4071 0.6800 0.037 Uiso 1 1 calc R U . . .
H20 H 0.6576 0.3379 0.6839 0.037 Uiso 1 1 calc R U . . .
C95 C 0.6650(5) 0.3852(5) 0.5904(4) 0.0354(17) Uani 1 1 d . . . . .
H21 H 0.7131 0.4020 0.5607 0.043 Uiso 1 1 calc R U . . .
H22 H 0.6223 0.3387 0.5682 0.043 Uiso 1 1 calc R U . . .
C96 C 0.6179(5) 0.4526(5) 0.6017(4) 0.0373(18) Uani 1 1 d . . . . .
H74 H 0.5736 0.4378 0.6340 0.056 Uiso 1 1 calc R U . . .
H75 H 0.5876 0.4636 0.5599 0.056 Uiso 1 1 calc R U . . .
H76 H 0.6613 0.5008 0.6187 0.056 Uiso 1 1 calc R U . . .
C97 C 0.7163(5) 0.2176(4) 0.7396(4) 0.0311(16) Uani 1 1 d . . . . .
H23 H 0.6881 0.2601 0.7586 0.037 Uiso 1 1 calc R U . . .
H24 H 0.7423 0.1918 0.7771 0.037 Uiso 1 1 calc R U . . .
C98 C 0.6435(5) 0.1550(5) 0.7023(4) 0.0363(18) Uani 1 1 d . . . . .
H25 H 0.6673 0.1066 0.6907 0.044 Uiso 1 1 calc R U . . .
H26 H 0.6225 0.1766 0.6607 0.044 Uiso 1 1 calc R U . . .
C99 C 0.5664(6) 0.1329(6) 0.7452(4) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.5881 0.1103 0.7861 0.063 Uiso 1 1 calc R U . . .
H28 H 0.5454 0.1824 0.7583 0.063 Uiso 1 1 calc R U . . .
C100 C 0.4886(6) 0.0728(5) 0.7114(4) 0.045(2) Uani 1 1 d . . . . .
H77 H 0.4697 0.0929 0.6691 0.067 Uiso 1 1 calc R U . . .
H78 H 0.4388 0.0652 0.7397 0.067 Uiso 1 1 calc R U . . .
H79 H 0.5069 0.0214 0.7032 0.067 Uiso 1 1 calc R U . . .
C101 C 0.8410(6) 0.1959(6) 0.6746(4) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.7985 0.1566 0.6445 0.057 Uiso 1 1 calc R U . . .
H30 H 0.8877 0.2238 0.6476 0.057 Uiso 1 1 calc R U . . .
C102 C 0.8845(6) 0.1503(5) 0.7243(4) 0.045(2) Uani 1 1 d . . . . .
H31 H 0.9210 0.1885 0.7585 0.054 Uiso 1 1 calc R U . . .
H32 H 0.8379 0.1141 0.7463 0.054 Uiso 1 1 calc R U . . .
C103 C 0.9422(7) 0.1022(6) 0.6921(5) 0.056(3) Uani 1 1 d . . . . .
H33 H 0.9926 0.1391 0.6746 0.068 Uiso 1 1 calc R U . . .
H34 H 0.9071 0.0693 0.6541 0.068 Uiso 1 1 calc R U . . .
C104 C 0.9792(7) 0.0471(6) 0.7388(5) 0.059(3) Uani 1 1 d . . . . .
H80 H 1.0187 0.0796 0.7743 0.089 Uiso 1 1 calc R U . . .
H81 H 1.0131 0.0140 0.7144 0.089 Uiso 1 1 calc R U . . .
H82 H 0.9297 0.0122 0.7580 0.089 Uiso 1 1 calc R U . . .
C105 C 0.8496(5) 0.3168(5) 0.7496(4) 0.0412(19) Uani 1 1 d . . . . .
H35 H 0.8642 0.2883 0.7893 0.049 Uiso 1 1 calc R U . . .
H36 H 0.8148 0.3570 0.7635 0.049 Uiso 1 1 calc R U . . .
C106 C 0.9364(5) 0.3612(7) 0.7258(5) 0.064(3) Uani 1 1 d . . . . .
H37 H 0.9324 0.3513 0.6771 0.077 Uiso 1 1 calc R U . C 1
H38 H 0.9388 0.4194 0.7344 0.077 Uiso 1 1 calc R U . C 1
C17A C 1.0214(10) 0.3445(10) 0.7518(8) 0.021(5) Uiso 0.40(2) 1 d . . P D 1
H39A H 1.0373 0.3009 0.7241 0.025 Uiso 0.40(2) 1 calc R U P D 1
H40A H 1.0166 0.3265 0.7975 0.025 Uiso 0.40(2) 1 calc R U P D 1
C17B C 1.0031(8) 0.3892(8) 0.7725(6) 0.029(4) Uiso 0.60(2) 1 d . . P D 2
H39B H 1.0075 0.3452 0.8024 0.035 Uiso 0.60(2) 1 calc R U P D 2
H40B H 0.9851 0.4327 0.7991 0.035 Uiso 0.60(2) 1 calc R U P D 2
C108 C 1.0951(6) 0.4212(6) 0.7520(4) 0.051(2) Uani 1 1 d . . . . .
H87 H 1.1517 0.4062 0.7425 0.076 Uiso 1 1 calc R U . D 1
H88 H 1.1021 0.4498 0.7956 0.076 Uiso 1 1 calc R U . D 1
H89 H 1.0781 0.4561 0.7181 0.076 Uiso 1 1 calc R U . D 1
C109 C 0.6199(6) 0.6814(6) 0.7472(4) 0.047(2) Uani 1 1 d . . . . .
H83 H 0.6342 0.6306 0.7297 0.057 Uiso 1 1 calc R U . . .
H84 H 0.5575 0.6826 0.7313 0.057 Uiso 1 1 calc R U . . .
C110 C 0.6811(6) 0.7505(5) 0.7228(4) 0.0419(19) Uani 1 1 d . . . . .
H85 H 0.7430 0.7518 0.7415 0.050 Uiso 1 1 calc R U . . .
H86 H 0.6638 0.8012 0.7374 0.050 Uiso 1 1 calc R U . . .
N1 N 0.1171(4) 0.4904(3) 0.5846(2) 0.0230(12) Uani 1 1 d . . . . .
N2 N 0.2758(4) 0.6090(3) 0.5828(3) 0.0261(13) Uani 1 1 d . . . . .
N3 N 0.1729(4) 0.7306(4) 0.5707(3) 0.0280(13) Uani 1 1 d . . . . .
N4 N 0.0128(4) 0.6126(3) 0.5773(3) 0.0261(13) Uani 1 1 d . . . . .
N5 N 0.8839(4) 0.4571(3) 0.9144(3) 0.0238(12) Uani 1 1 d . . . . .
N6 N 0.7978(4) 0.2916(4) 0.9178(3) 0.0297(14) Uani 1 1 d . . . . .
N7 N 0.9674(4) 0.2464(3) 0.9245(3) 0.0269(13) Uani 1 1 d . . . . .
N8 N 1.0534(4) 0.4120(4) 0.9229(3) 0.0274(13) Uani 1 1 d . . . . .
N9 N 0.1093(4) 0.7279(4) 0.7841(3) 0.0301(14) Uani 1 1 d . . . . .
N10 N 0.7914(4) 0.2572(4) 0.7010(3) 0.0318(14) Uani 1 1 d . . . . .
O1 O -0.1187(3) 0.4137(3) 0.5441(2) 0.0266(10) Uani 1 1 d . . . . .
O2 O 1.0656(3) 0.6234(3) 0.9574(2) 0.0253(10) Uani 1 1 d . . . . .
F1 F 0.3267(3) 0.3810(3) 0.4928(2) 0.0391(11) Uani 1 1 d . . . . .
F2 F 0.4254(3) 0.2701(3) 0.5106(2) 0.0472(12) Uani 1 1 d . . . . .
F3 F 0.4817(3) 0.2382(3) 0.6334(2) 0.0452(12) Uani 1 1 d . . . . .
F4 F 0.4331(3) 0.3149(3) 0.7397(2) 0.0385(10) Uani 1 1 d . . . . .
F5 F 0.3256(3) 0.4193(3) 0.72307(19) 0.0343(10) Uani 1 1 d . . . . .
F6 F 0.4009(3) 0.8305(3) 0.4635(2) 0.0418(11) Uani 1 1 d . . . . .
F7 F 0.5505(3) 0.9410(3) 0.4672(3) 0.0513(13) Uani 1 1 d . . . . .
F8 F 0.6496(3) 0.9870(3) 0.5829(3) 0.0578(14) Uani 1 1 d . . . . .
F9 F 0.5991(3) 0.9163(3) 0.6939(3) 0.0543(14) Uani 1 1 d . . . . .
F10 F 0.4498(3) 0.8066(3) 0.6910(2) 0.0450(11) Uani 1 1 d . . . . .
F11 F 0.0041(3) 0.8362(3) 0.4528(2) 0.0393(11) Uani 1 1 d . . . . .
F12 F -0.0940(3) 0.9468(3) 0.4361(2) 0.0522(13) Uani 1 1 d . . . . .
F13 F -0.1864(3) 0.9891(3) 0.5353(3) 0.0580(15) Uani 1 1 d . . . . .
F14 F -0.1785(3) 0.9190(3) 0.6519(2) 0.0485(12) Uani 1 1 d . . . . .
F15 F -0.0763(3) 0.8124(3) 0.6711(2) 0.0362(10) Uani 1 1 d . . . . .
F16 F 0.6653(3) 0.4608(3) 0.78066(19) 0.0330(10) Uani 1 1 d . . . . .
F17 F 0.5077(3) 0.5010(3) 0.7578(2) 0.0391(11) Uani 1 1 d . . . . .
F18 F 0.3912(3) 0.4877(3) 0.8524(2) 0.0365(10) Uani 1 1 d . . . . .
F19 F 0.4349(2) 0.4350(3) 0.9705(2) 0.0323(9) Uani 1 1 d . . . . .
F20 F 0.5940(3) 0.3971(3) 0.9957(2) 0.0362(10) Uani 1 1 d . . . . .
F21 F 0.7473(4) 0.0483(3) 0.8212(2) 0.0598(15) Uani 1 1 d . . . . .
F22 F 0.6736(4) -0.1035(3) 0.8327(2) 0.0661(17) Uani 1 1 d . . . . .
F23 F 0.6628(3) -0.1651(3) 0.9519(2) 0.0463(12) Uani 1 1 d . . . . .
F24 F 0.7293(4) -0.0709(3) 1.0613(2) 0.0617(15) Uani 1 1 d . . . . .
F25 F 0.8034(4) 0.0819(3) 1.0507(2) 0.0565(14) Uani 1 1 d . . . . .
F26 F 1.1466(3) 0.2304(3) 0.7870(2) 0.0412(11) Uani 1 1 d . . . . .
F27 F 1.2930(3) 0.1816(3) 0.7550(2) 0.0446(12) Uani 1 1 d . . . . .
F28 F 1.4351(3) 0.1974(3) 0.8442(2) 0.0431(11) Uani 1 1 d . . . . .
F29 F 1.4294(3) 0.2646(3) 0.9651(2) 0.0351(10) Uani 1 1 d . . . . .
F30 F 1.2811(3) 0.3102(3) 1.00050(19) 0.0331(10) Uani 1 1 d . . . . .
Zn1 Zn 0.14369(5) 0.60785(5) 0.55894(4) 0.0255(2) Uani 1 1 d . . . . .
Zn2 Zn 0.92642(5) 0.35361(5) 0.93997(4) 0.0247(2) Uani 1 1 d . . . . .
Cl1 Cl 0.63035(17) 0.68521(14) 0.83491(11) 0.0540(6) Uani 1 1 d . . . . .
Cl2 Cl 0.67630(13) 0.74234(14) 0.63611(10) 0.0451(5) Uani 1 1 d . . . . .
C201 C 0.5429(13) 0.1083(10) 0.1333(7) 0.143(7) Uiso 1 1 d G . . . .
H20A H 0.5911 0.1452 0.1145 0.215 Uiso 1 1 calc R U . . .
H20B H 0.5598 0.1025 0.1801 0.215 Uiso 1 1 calc R U . . .
H20C H 0.4880 0.1298 0.1292 0.215 Uiso 1 1 calc R U . . .
C202 C 0.5284(15) 0.0328(8) 0.0989(8) 0.172(9) Uiso 1 1 d G . . . .
H20D H 0.4744 -0.0021 0.1137 0.207 Uiso 1 1 calc R U . . .
H20E H 0.5800 0.0070 0.1092 0.207 Uiso 1 1 calc R U . . .
C203 C 0.5153(14) 0.0415(11) 0.0203(7) 0.152(7) Uiso 1 1 d G . . . .
H20F H 0.4701 0.0750 0.0112 0.183 Uiso 1 1 calc R U . . .
H20G H 0.5724 0.0699 0.0050 0.183 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0041 0.0020 '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'
F F 0.0215 0.0127 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0078 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0135 0.0075 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2181 1.7016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1723 0.1934 '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
O1 C1 C2 118.1(6) . . ?
O1 C1 C20 117.2(6) . . ?
C2 C1 C20 124.7(6) . . ?
N1 C2 C1 124.7(6) . . ?
N1 C2 C3 110.0(6) . . ?
C1 C2 C3 125.3(6) . . ?
C4 C3 C2 107.3(6) . . ?
C4 C3 H1 126.4 . . ?
C2 C3 H1 126.4 . . ?
C3 C4 C5 106.5(6) . . ?
C3 C4 H2 126.8 . . ?
C5 C4 H2 126.8 . . ?
N1 C5 C6 123.7(6) . . ?
N1 C5 C4 110.6(6) . . ?
C6 C5 C4 125.7(6) . . ?
C7 C6 C5 128.0(6) . . ?
C7 C6 C21 115.5(6) . . ?
C5 C6 C21 116.5(6) . . ?
C6 C7 N2 123.7(6) . . ?
C6 C7 C8 126.7(6) . . ?
N2 C7 C8 109.6(6) . . ?
C9 C8 C7 107.4(6) . . ?
C9 C8 H3 126.3 . . ?
C7 C8 H3 126.3 . . ?
C8 C9 C10 107.1(7) . . ?
C8 C9 H4 126.4 . . ?
C10 C9 H4 126.4 . . ?
N2 C10 C11 123.8(6) . . ?
N2 C10 C9 110.9(6) . . ?
C11 C10 C9 125.3(7) . . ?
C12 C11 C10 126.9(7) . . ?
C12 C11 C27 116.9(6) . . ?
C10 C11 C27 116.0(6) . . ?
C11 C12 N3 124.4(6) . . ?
C11 C12 C13 126.2(7) . . ?
N3 C12 C13 109.4(6) . . ?
C14 C13 C12 106.5(7) . . ?
C14 C13 H5 126.8 . . ?
C12 C13 H5 126.8 . . ?
C13 C14 C15 108.7(7) . . ?
C13 C14 H6 125.7 . . ?
C15 C14 H6 125.7 . . ?
C16 C15 N3 123.6(6) . . ?
C16 C15 C14 126.7(6) . . ?
N3 C15 C14 109.6(6) . . ?
C15 C16 C17 128.3(6) . . ?
C15 C16 C33 116.2(6) . . ?
C17 C16 C33 115.2(6) . . ?
N4 C17 C16 123.9(6) . . ?
N4 C17 C18 109.1(6) . . ?
C16 C17 C18 126.8(6) . . ?
C19 C18 C17 107.9(6) . . ?
C19 C18 H7 126.1 . . ?
C17 C18 H7 126.1 . . ?
C18 C19 C20 105.8(7) . . ?
C18 C19 H8 127.1 . . ?
C20 C19 H8 127.1 . . ?
N4 C20 C19 111.2(6) . . ?
N4 C20 C1 124.4(6) . . ?
C19 C20 C1 124.1(7) . . ?
C26 C21 C22 115.9(6) . . ?
C26 C21 C6 122.0(6) . . ?
C22 C21 C6 122.0(6) . . ?
F1 C22 C23 117.5(6) . . ?
F1 C22 C21 119.4(6) . . ?
C23 C22 C21 123.1(6) . . ?
F2 C23 C22 121.0(7) . . ?
F2 C23 C24 119.9(6) . . ?
C22 C23 C24 119.1(7) . . ?
F3 C24 C25 120.2(7) . . ?
F3 C24 C23 119.2(7) . . ?
C25 C24 C23 120.6(6) . . ?
F4 C25 C24 120.7(6) . . ?
F4 C25 C26 120.8(6) . . ?
C24 C25 C26 118.5(6) . . ?
F5 C26 C21 120.8(6) . . ?
F5 C26 C25 116.4(6) . . ?
C21 C26 C25 122.7(7) . . ?
C28 C27 C32 115.9(7) . . ?
C28 C27 C11 121.4(6) . . ?
C32 C27 C11 122.7(6) . . ?
F6 C28 C27 119.8(7) . . ?
F6 C28 C29 117.6(7) . . ?
C27 C28 C29 122.7(7) . . ?
F7 C29 C30 120.7(7) . . ?
F7 C29 C28 120.4(7) . . ?
C30 C29 C28 118.9(8) . . ?
C31 C30 F8 119.6(8) . . ?
C31 C30 C29 120.7(8) . . ?
F8 C30 C29 119.7(8) . . ?
F9 C31 C30 120.7(7) . . ?
F9 C31 C32 119.9(7) . . ?
C30 C31 C32 119.4(7) . . ?
F10 C32 C31 117.8(7) . . ?
F10 C32 C27 119.8(7) . . ?
C31 C32 C27 122.4(7) . . ?
C34 C33 C38 115.2(6) . . ?
C34 C33 C16 120.9(6) . . ?
C38 C33 C16 123.9(6) . . ?
F11 C34 C33 120.5(6) . . ?
F11 C34 C35 116.6(7) . . ?
C33 C34 C35 122.9(7) . . ?
F12 C35 C36 121.6(7) . . ?
F12 C35 C34 119.7(7) . . ?
C36 C35 C34 118.7(7) . . ?
F13 C36 C37 121.7(7) . . ?
F13 C36 C35 118.5(7) . . ?
C37 C36 C35 119.8(7) . . ?
F14 C37 C36 119.5(6) . . ?
F14 C37 C38 120.3(7) . . ?
C36 C37 C38 120.1(7) . . ?
F15 C38 C37 116.7(6) . . ?
F15 C38 C33 120.0(6) . . ?
C37 C38 C33 123.3(7) . . ?
O2 C39 C40 117.7(6) . . ?
O2 C39 C58 118.1(6) . . ?
C40 C39 C58 124.1(7) . . ?
N5 C40 C39 125.6(6) . . ?
N5 C40 C41 109.9(6) . . ?
C39 C40 C41 124.5(7) . . ?
C42 C41 C40 107.3(6) . . ?
C42 C41 H9 126.3 . . ?
C40 C41 H9 126.3 . . ?
C41 C42 C43 106.1(6) . . ?
C41 C42 H10 127.0 . . ?
C43 C42 H10 127.0 . . ?
N5 C43 C44 123.6(6) . . ?
N5 C43 C42 110.3(6) . . ?
C44 C43 C42 125.6(6) . . ?
C45 C44 C43 128.5(6) . . ?
C45 C44 C59 115.8(6) . . ?
C43 C44 C59 115.7(6) . . ?
C44 C45 N6 123.9(6) . . ?
C44 C45 C46 126.6(6) . . ?
N6 C45 C46 109.5(6) . . ?
C47 C46 C45 107.2(6) . . ?
C47 C46 H11 126.4 . . ?
C45 C46 H11 126.4 . . ?
C46 C47 C48 108.5(6) . . ?
C46 C47 H12 125.8 . . ?
C48 C47 H12 125.8 . . ?
C49 C48 N6 124.0(6) . . ?
C49 C48 C47 127.5(7) . . ?
N6 C48 C47 108.4(6) . . ?
C48 C49 C50 127.8(7) . . ?
C48 C49 C65 116.3(6) . . ?
C50 C49 C65 115.8(6) . . ?
N7 C50 C49 124.4(6) . . ?
N7 C50 C51 108.6(6) . . ?
C49 C50 C51 126.8(6) . . ?
C52 C51 C50 108.1(6) . . ?
C52 C51 H13 125.9 . . ?
C50 C51 H13 125.9 . . ?
C51 C52 C53 106.8(6) . . ?
C51 C52 H14 126.6 . . ?
C53 C52 H14 126.6 . . ?
N7 C53 C54 124.6(6) . . ?
N7 C53 C52 109.4(6) . . ?
C54 C53 C52 126.0(6) . . ?
C53 C54 C55 127.7(6) . . ?
C53 C54 C71 115.4(6) . . ?
C55 C54 C71 116.7(6) . . ?
N8 C55 C54 123.6(6) . . ?
N8 C55 C56 109.7(6) . . ?
C54 C55 C56 126.7(6) . . ?
C57 C56 C55 108.0(6) . . ?
C57 C56 H15 126.0 . . ?
C55 C56 H15 126.0 . . ?
C56 C57 C58 105.8(6) . . ?
C56 C57 H16 127.1 . . ?
C58 C57 H16 127.1 . . ?
N8 C58 C57 110.4(6) . . ?
N8 C58 C39 124.3(6) . . ?
C57 C58 C39 125.3(6) . . ?
C64 C59 C60 115.7(6) . . ?
C64 C59 C44 122.5(6) . . ?
C60 C59 C44 121.8(6) . . ?
F16 C60 C61 118.1(6) . . ?
F16 C60 C59 119.6(6) . . ?
C61 C60 C59 122.2(6) . . ?
F17 C61 C62 121.3(6) . . ?
F17 C61 C60 119.2(6) . . ?
C62 C61 C60 119.4(6) . . ?
F18 C62 C61 119.7(6) . . ?
F18 C62 C63 118.6(6) . . ?
C61 C62 C63 121.7(6) . . ?
F19 C63 C62 121.5(6) . . ?
F19 C63 C64 120.4(6) . . ?
C62 C63 C64 118.1(6) . . ?
F20 C64 C59 120.3(6) . . ?
F20 C64 C63 116.8(6) . . ?
C59 C64 C63 122.9(6) . . ?
C66 C65 C70 115.1(6) . . ?
C66 C65 C49 123.3(6) . . ?
C70 C65 C49 121.6(6) . . ?
F21 C66 C65 119.4(6) . . ?
F21 C66 C67 116.9(7) . . ?
C65 C66 C67 123.7(7) . . ?
F22 C67 C68 120.4(7) . . ?
F22 C67 C66 120.4(7) . . ?
C68 C67 C66 119.3(7) . . ?
F23 C68 C69 120.9(7) . . ?
F23 C68 C67 119.7(7) . . ?
C69 C68 C67 119.3(7) . . ?
F24 C69 C68 119.9(7) . . ?
F24 C69 C70 120.3(7) . . ?
C68 C69 C70 119.8(7) . . ?
F25 C70 C69 117.0(6) . . ?
F25 C70 C65 120.2(6) . . ?
C69 C70 C65 122.8(7) . . ?
C72 C71 C76 115.7(6) . . ?
C72 C71 C54 121.5(6) . . ?
C76 C71 C54 122.7(6) . . ?
F26 C72 C71 120.0(6) . . ?
F26 C72 C73 116.8(6) . . ?
C71 C72 C73 123.1(6) . . ?
F27 C73 C74 120.8(6) . . ?
F27 C73 C72 120.0(7) . . ?
C74 C73 C72 119.2(7) . . ?
F28 C74 C73 119.6(7) . . ?
F28 C74 C75 120.6(7) . . ?
C73 C74 C75 119.8(7) . . ?
F29 C75 C74 119.1(6) . . ?
F29 C75 C76 120.5(7) . . ?
C74 C75 C76 120.4(6) . . ?
F30 C76 C75 118.5(6) . . ?
F30 C76 C71 119.7(6) . . ?
C75 C76 C71 121.7(6) . . ?
N9 C77 C78 114.8(6) . . ?
N9 C77 H41 108.6 . . ?
C78 C77 H41 108.6 . . ?
N9 C77 H42 108.6 . . ?
C78 C77 H42 108.6 . . ?
H41 C77 H42 107.5 . . ?
C79 C78 C77 113.0(7) . . ?
C79 C78 H43 109.0 . . ?
C77 C78 H43 109.0 . . ?
C79 C78 H44 109.0 . . ?
C77 C78 H44 109.0 . . ?
H43 C78 H44 107.8 . . ?
C80A C79 C78 125.2(13) . . ?
C78 C79 C80B 98.7(13) . . ?
C80A C79 H45 106.0 . . ?
C78 C79 H45 106.0 . . ?
C80A C79 H46 106.0 . . ?
C78 C79 H46 106.0 . . ?
H45 C79 H46 106.3 . . ?
C79 C80A H80A 109.5 . . ?
C79 C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C79 C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C79 C80B H80D 109.5 . . ?
C79 C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C79 C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C82 C81 N9 115.1(6) . . ?
C82 C81 H47 108.5 . . ?
N9 C81 H47 108.5 . . ?
C82 C81 H48 108.5 . . ?
N9 C81 H48 108.5 . . ?
H47 C81 H48 107.5 . . ?
C83 C82 C81 109.8(6) . . ?
C83 C82 H49 109.7 . . ?
C81 C82 H49 109.7 . . ?
C83 C82 H50 109.7 . . ?
C81 C82 H50 109.7 . . ?
H49 C82 H50 108.2 . . ?
C84 C83 C82 111.8(6) . . ?
C84 C83 H51 109.3 . . ?
C82 C83 H51 109.3 . . ?
C84 C83 H52 109.3 . . ?
C82 C83 H52 109.3 . . ?
H51 C83 H52 107.9 . . ?
C83 C84 H65 109.5 . . ?
C83 C84 H66 109.5 . . ?
H65 C84 H66 109.5 . . ?
C83 C84 H67 109.5 . . ?
H65 C84 H67 109.5 . . ?
H66 C84 H67 109.5 . . ?
N9 C85 C86 113.7(5) . . ?
N9 C85 H53 108.8 . . ?
C86 C85 H53 108.8 . . ?
N9 C85 H54 108.8 . . ?
C86 C85 H54 108.8 . . ?
H53 C85 H54 107.7 . . ?
C87 C86 C85 113.0(6) . . ?
C87 C86 H55 109.0 . . ?
C85 C86 H55 109.0 . . ?
C87 C86 H56 109.0 . . ?
C85 C86 H56 109.0 . . ?
H55 C86 H56 107.8 . . ?
C86 C87 C88 115.2(7) . . ?
C86 C87 H57 108.5 . . ?
C88 C87 H57 108.5 . . ?
C86 C87 H58 108.5 . . ?
C88 C87 H58 108.5 . . ?
H57 C87 H58 107.5 . . ?
C87 C88 H68 109.5 . . ?
C87 C88 H69 109.5 . . ?
H68 C88 H69 109.5 . . ?
C87 C88 H70 109.5 . . ?
H68 C88 H70 109.5 . . ?
H69 C88 H70 109.5 . . ?
N9 C89 C90 115.3(6) . . ?
N9 C89 H59 108.4 . . ?
C90 C89 H59 108.4 . . ?
N9 C89 H60 108.4 . . ?
C90 C89 H60 108.4 . . ?
H59 C89 H60 107.5 . . ?
C91 C90 C89 110.6(8) . . ?
C91 C90 H61 109.5 . . ?
C89 C90 H61 109.5 . . ?
C91 C90 H62 109.5 . . ?
C89 C90 H62 109.5 . . ?
H61 C90 H62 108.1 . . ?
C90 C91 C92 114.5(9) . . ?
C90 C91 H63 108.6 . . ?
C92 C91 H63 108.6 . . ?
C90 C91 H64 108.6 . . ?
C92 C91 H64 108.6 . . ?
H63 C91 H64 107.6 . . ?
C91 C92 H71 109.5 . . ?
C91 C92 H72 109.5 . . ?
H71 C92 H72 109.5 . . ?
C91 C92 H73 109.5 . . ?
H71 C92 H73 109.5 . . ?
H72 C92 H73 109.5 . . ?
C94 C93 N10 116.5(6) . . ?
C94 C93 H17 108.2 . . ?
N10 C93 H17 108.2 . . ?
C94 C93 H18 108.2 . . ?
N10 C93 H18 108.2 . . ?
H17 C93 H18 107.3 . . ?
C93 C94 C95 110.4(6) . . ?
C93 C94 H19 109.6 . . ?
C95 C94 H19 109.6 . . ?
C93 C94 H20 109.6 . . ?
C95 C94 H20 109.6 . . ?
H19 C94 H20 108.1 . . ?
C96 C95 C94 111.7(6) . . ?
C96 C95 H21 109.3 . . ?
C94 C95 H21 109.3 . . ?
C96 C95 H22 109.3 . . ?
C94 C95 H22 109.3 . . ?
H21 C95 H22 107.9 . . ?
C95 C96 H74 109.5 . . ?
C95 C96 H75 109.5 . . ?
H74 C96 H75 109.5 . . ?
C95 C96 H76 109.5 . . ?
H74 C96 H76 109.5 . . ?
H75 C96 H76 109.5 . . ?
N10 C97 C98 116.9(6) . . ?
N10 C97 H23 108.1 . . ?
C98 C97 H23 108.1 . . ?
N10 C97 H24 108.1 . . ?
C98 C97 H24 108.1 . . ?
H23 C97 H24 107.3 . . ?
C97 C98 C99 109.3(7) . . ?
C97 C98 H25 109.8 . . ?
C99 C98 H25 109.8 . . ?
C97 C98 H26 109.8 . . ?
C99 C98 H26 109.8 . . ?
H25 C98 H26 108.3 . . ?
C100 C99 C98 113.4(8) . . ?
C100 C99 H27 108.9 . . ?
C98 C99 H27 108.9 . . ?
C100 C99 H28 108.9 . . ?
C98 C99 H28 108.9 . . ?
H27 C99 H28 107.7 . . ?
C99 C100 H77 109.5 . . ?
C99 C100 H78 109.5 . . ?
H77 C100 H78 109.5 . . ?
C99 C100 H79 109.5 . . ?
H77 C100 H79 109.5 . . ?
H78 C100 H79 109.5 . . ?
C102 C101 N10 117.0(7) . . ?
C102 C101 H29 108.1 . . ?
N10 C101 H29 108.1 . . ?
C102 C101 H30 108.1 . . ?
N10 C101 H30 108.1 . . ?
H29 C101 H30 107.3 . . ?
C103 C102 C101 110.8(7) . . ?
C103 C102 H31 109.5 . . ?
C101 C102 H31 109.5 . . ?
C103 C102 H32 109.5 . . ?
C101 C102 H32 109.5 . . ?
H31 C102 H32 108.1 . . ?
C102 C103 C104 112.8(8) . . ?
C102 C103 H33 109.0 . . ?
C104 C103 H33 109.0 . . ?
C102 C103 H34 109.0 . . ?
C104 C103 H34 109.0 . . ?
H33 C103 H34 107.8 . . ?
C103 C104 H80 109.5 . . ?
C103 C104 H81 109.5 . . ?
H80 C104 H81 109.5 . . ?
C103 C104 H82 109.5 . . ?
H80 C104 H82 109.5 . . ?
H81 C104 H82 109.5 . . ?
N10 C105 C106 116.2(8) . . ?
N10 C105 H35 108.2 . . ?
C106 C105 H35 108.2 . . ?
N10 C105 H36 108.2 . . ?
C106 C105 H36 108.2 . . ?
H35 C105 H36 107.4 . . ?
C17B C106 C105 116.4(9) . . ?
C17A C106 C105 120.4(9) . . ?
C17A C106 H37 107.2 . . ?
C105 C106 H37 107.2 . . ?
C17A C106 H38 107.2 . . ?
C105 C106 H38 107.2 . . ?
H37 C106 H38 106.9 . . ?
C106 C17A C108 109.8(12) . . ?
C106 C17A H39A 109.7 . . ?
C108 C17A H39A 109.7 . . ?
C106 C17A H40A 109.7 . . ?
C108 C17A H40A 109.7 . . ?
H39A C17A H40A 108.2 . . ?
C106 C17B C108 119.1(10) . . ?
C106 C17B H39B 107.5 . . ?
C108 C17B H39B 107.5 . . ?
C106 C17B H40B 107.5 . . ?
C108 C17B H40B 107.5 . . ?
H39B C17B H40B 107.0 . . ?
C17A C108 H87 109.5 . . ?
C17A C108 H88 109.5 . . ?
H87 C108 H88 109.5 . . ?
C17A C108 H89 109.5 . . ?
H87 C108 H89 109.5 . . ?
H88 C108 H89 109.5 . . ?
C110 C109 Cl1 110.2(6) . . ?
C110 C109 H83 109.6 . . ?
Cl1 C109 H83 109.6 . . ?
C110 C109 H84 109.6 . . ?
Cl1 C109 H84 109.6 . . ?
H83 C109 H84 108.1 . . ?
C109 C110 Cl2 109.8(6) . . ?
C109 C110 H85 109.7 . . ?
Cl2 C110 H85 109.7 . . ?
C109 C110 H86 109.7 . . ?
Cl2 C110 H86 109.7 . . ?
H85 C110 H86 108.2 . . ?
C5 N1 C2 105.7(6) . . ?
C5 N1 Zn1 127.4(5) . . ?
C2 N1 Zn1 124.1(4) . . ?
C10 N2 C7 104.9(6) . . ?
C10 N2 Zn1 127.3(4) . . ?
C7 N2 Zn1 127.2(5) . . ?
C15 N3 C12 105.9(5) . . ?
C15 N3 Zn1 126.8(4) . . ?
C12 N3 Zn1 125.9(4) . . ?
C17 N4 C20 105.9(5) . . ?
C17 N4 Zn1 126.2(5) . . ?
C20 N4 Zn1 124.3(4) . . ?
C40 N5 C43 106.3(6) . . ?
C40 N5 Zn2 123.6(4) . . ?
C43 N5 Zn2 126.6(5) . . ?
C45 N6 C48 106.4(6) . . ?
C45 N6 Zn2 127.0(5) . . ?
C48 N6 Zn2 125.5(4) . . ?
C50 N7 C53 107.0(6) . . ?
C50 N7 Zn2 125.5(4) . . ?
C53 N7 Zn2 127.2(5) . . ?
C55 N8 C58 106.1(6) . . ?
C55 N8 Zn2 127.8(5) . . ?
C58 N8 Zn2 124.5(4) . . ?
C77 N9 C89 110.8(6) . . ?
C77 N9 C85 106.5(5) . . ?
C89 N9 C85 111.0(6) . . ?
C77 N9 C81 111.3(6) . . ?
C89 N9 C81 106.3(5) . . ?
C85 N9 C81 111.0(6) . . ?
C105 N10 C93 111.2(6) . . ?
C105 N10 C97 104.5(6) . . ?
C93 N10 C97 112.7(6) . . ?
C105 N10 C101 111.6(6) . . ?
C93 N10 C101 106.4(6) . . ?
C97 N10 C101 110.6(6) . . ?
C1 O1 Zn1 114.4(4) . 2_566 ?
C39 O2 Zn2 113.3(4) . 2_767 ?
N2 Zn1 N3 88.2(2) . . ?
N2 Zn1 N1 87.8(2) . . ?
N3 Zn1 N1 158.7(2) . . ?
N2 Zn1 N4 156.0(2) . . ?
N3 Zn1 N4 87.7(2) . . ?
N1 Zn1 N4 87.6(2) . . ?
N2 Zn1 O1 107.9(2) . 2_566 ?
N3 Zn1 O1 103.3(2) . 2_566 ?
N1 Zn1 O1 97.86(19) . 2_566 ?
N4 Zn1 O1 96.0(2) . 2_566 ?
N6 Zn2 N7 87.6(2) . . ?
N6 Zn2 N8 157.8(2) . . ?
N7 Zn2 N8 88.1(2) . . ?
N6 Zn2 N5 88.3(2) . . ?
N7 Zn2 N5 156.8(2) . . ?
N8 Zn2 N5 87.1(2) . . ?
N6 Zn2 O2 103.6(2) . 2_767 ?
N7 Zn2 O2 106.5(2) . 2_767 ?
N8 Zn2 O2 98.5(2) . 2_767 ?
N5 Zn2 O2 96.7(2) . 2_767 ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C201 C202 C203 111.0 . . ?
C201 C202 H20D 109.4 . . ?
C203 C202 H20D 109.4 . . ?
C201 C202 H20E 109.4 . . ?
C203 C202 H20E 109.4 . . ?
H20D C202 H20E 108.0 . . ?
C203 C203 C202 113(2) 2_655 . ?
C203 C203 H20F 108.9 2_655 . ?
C202 C203 H20F 108.9 . . ?
C203 C203 H20G 108.9 2_655 . ?
C202 C203 H20G 108.9 . . ?
H20F C203 H20G 107.7 . . ?
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 O1 1.308(8) . ?
C1 C2 1.408(9) . ?
C1 C20 1.408(10) . ?
C2 N1 1.373(9) . ?
C2 C3 1.409(9) . ?
C3 C4 1.345(10) . ?
C3 H1 0.9500 . ?
C4 C5 1.423(10) . ?
C4 H2 0.9500 . ?
C5 N1 1.347(8) . ?
C5 C6 1.395(9) . ?
C6 C7 1.355(10) . ?
C6 C21 1.491(9) . ?
C7 N2 1.385(8) . ?
C7 C8 1.434(10) . ?
C8 C9 1.336(10) . ?
C8 H3 0.9500 . ?
C9 C10 1.422(9) . ?
C9 H4 0.9500 . ?
C10 N2 1.370(9) . ?
C10 C11 1.397(10) . ?
C11 C12 1.373(9) . ?
C11 C27 1.492(9) . ?
C12 N3 1.386(9) . ?
C12 C13 1.419(10) . ?
C13 C14 1.354(10) . ?
C13 H5 0.9500 . ?
C14 C15 1.395(10) . ?
C14 H6 0.9500 . ?
C15 C16 1.365(10) . ?
C15 N3 1.374(8) . ?
C16 C17 1.392(10) . ?
C16 C33 1.494(9) . ?
C17 N4 1.354(8) . ?
C17 C18 1.409(10) . ?
C18 C19 1.355(10) . ?
C18 H7 0.9500 . ?
C19 C20 1.390(9) . ?
C19 H8 0.9500 . ?
C20 N4 1.361(9) . ?
C21 C26 1.361(9) . ?
C21 C22 1.375(10) . ?
C22 F1 1.345(8) . ?
C22 C23 1.349(9) . ?
C23 F2 1.333(8) . ?
C23 C24 1.371(10) . ?
C24 F3 1.335(8) . ?
C24 C25 1.350(11) . ?
C25 F4 1.325(8) . ?
C25 C26 1.387(9) . ?
C26 F5 1.337(8) . ?
C27 C28 1.366(10) . ?
C27 C32 1.373(10) . ?
C28 F6 1.335(9) . ?
C28 C29 1.366(11) . ?
C29 F7 1.325(9) . ?
C29 C30 1.357(12) . ?
C30 C31 1.341(12) . ?
C30 F8 1.343(9) . ?
C31 F9 1.330(9) . ?
C31 C32 1.365(11) . ?
C32 F10 1.324(8) . ?
C33 C34 1.366(10) . ?
C33 C38 1.367(10) . ?
C34 F11 1.339(8) . ?
C34 C35 1.384(10) . ?
C35 F12 1.334(9) . ?
C35 C36 1.363(11) . ?
C36 F13 1.323(8) . ?
C36 C37 1.342(11) . ?
C37 F14 1.336(8) . ?
C37 C38 1.357(10) . ?
C38 F15 1.347(8) . ?
C39 O2 1.299(8) . ?
C39 C40 1.401(9) . ?
C39 C58 1.408(9) . ?
C40 N5 1.354(9) . ?
C40 C41 1.408(9) . ?
C41 C42 1.357(10) . ?
C41 H9 0.9500 . ?
C42 C43 1.413(10) . ?
C42 H10 0.9500 . ?
C43 N5 1.358(8) . ?
C43 C44 1.391(9) . ?
C44 C45 1.366(10) . ?
C44 C59 1.496(9) . ?
C45 N6 1.366(8) . ?
C45 C46 1.429(10) . ?
C46 C47 1.324(10) . ?
C46 H11 0.9500 . ?
C47 C48 1.426(9) . ?
C47 H12 0.9500 . ?
C48 C49 1.354(9) . ?
C48 N6 1.379(9) . ?
C49 C50 1.379(9) . ?
C49 C65 1.499(9) . ?
C50 N7 1.360(9) . ?
C50 C51 1.424(9) . ?
C51 C52 1.334(10) . ?
C51 H13 0.9500 . ?
C52 C53 1.425(10) . ?
C52 H14 0.9500 . ?
C53 N7 1.363(8) . ?
C53 C54 1.370(10) . ?
C54 C55 1.394(10) . ?
C54 C71 1.487(9) . ?
C55 N8 1.351(8) . ?
C55 C56 1.402(9) . ?
C56 C57 1.360(10) . ?
C56 H15 0.9500 . ?
C57 C58 1.402(9) . ?
C57 H16 0.9500 . ?
C58 N8 1.371(9) . ?
C59 C64 1.364(9) . ?
C59 C60 1.381(10) . ?
C60 F16 1.340(8) . ?
C60 C61 1.363(9) . ?
C61 F17 1.335(7) . ?
C61 C62 1.342(9) . ?
C62 F18 1.341(7) . ?
C62 C63 1.342(9) . ?
C63 F19 1.323(8) . ?
C63 C64 1.385(9) . ?
C64 F20 1.335(7) . ?
C65 C66 1.344(10) . ?
C65 C70 1.378(10) . ?
C66 F21 1.330(8) . ?
C66 C67 1.363(10) . ?
C67 F22 1.314(8) . ?
C67 C68 1.358(10) . ?
C68 F23 1.319(8) . ?
C68 C69 1.348(10) . ?
C69 F24 1.338(8) . ?
C69 C70 1.357(10) . ?
C70 F25 1.342(8) . ?
C71 C72 1.356(10) . ?
C71 C76 1.394(10) . ?
C72 F26 1.333(8) . ?
C72 C73 1.381(10) . ?
C73 F27 1.332(8) . ?
C73 C74 1.352(11) . ?
C74 F28 1.329(8) . ?
C74 C75 1.357(10) . ?
C75 F29 1.325(8) . ?
C75 C76 1.362(10) . ?
C76 F30 1.336(8) . ?
C77 N9 1.494(9) . ?
C77 C78 1.517(12) . ?
C77 H41 0.9900 . ?
C77 H42 0.9900 . ?
C78 C79 1.476(12) . ?
C78 H43 0.9900 . ?
C78 H44 0.9900 . ?
C79 C80A 1.38(2) . ?
C79 C80B 1.69(3) . ?
C79 H45 0.9900 . ?
C79 H46 0.9900 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81 C82 1.510(10) . ?
C81 N9 1.514(9) . ?
C81 H47 0.9900 . ?
C81 H48 0.9900 . ?
C82 C83 1.506(10) . ?
C82 H49 0.9900 . ?
C82 H50 0.9900 . ?
C83 C84 1.506(10) . ?
C83 H51 0.9900 . ?
C83 H52 0.9900 . ?
C84 H65 0.9800 . ?
C84 H66 0.9800 . ?
C84 H67 0.9800 . ?
C85 N9 1.500(9) . ?
C85 C86 1.509(10) . ?
C85 H53 0.9900 . ?
C85 H54 0.9900 . ?
C86 C87 1.491(10) . ?
C86 H55 0.9900 . ?
C86 H56 0.9900 . ?
C87 C88 1.514(11) . ?
C87 H57 0.9900 . ?
C87 H58 0.9900 . ?
C88 H68 0.9800 . ?
C88 H69 0.9800 . ?
C88 H70 0.9800 . ?
C89 N9 1.499(9) . ?
C89 C90 1.519(11) . ?
C89 H59 0.9900 . ?
C89 H60 0.9900 . ?
C90 C91 1.511(12) . ?
C90 H61 0.9900 . ?
C90 H62 0.9900 . ?
C91 C92 1.518(16) . ?
C91 H63 0.9900 . ?
C91 H64 0.9900 . ?
C92 H71 0.9800 . ?
C92 H72 0.9800 . ?
C92 H73 0.9800 . ?
C93 C94 1.488(10) . ?
C93 N10 1.494(9) . ?
C93 H17 0.9900 . ?
C93 H18 0.9900 . ?
C94 C95 1.539(10) . ?
C94 H19 0.9900 . ?
C94 H20 0.9900 . ?
C95 C96 1.487(10) . ?
C95 H21 0.9900 . ?
C95 H22 0.9900 . ?
C96 H74 0.9800 . ?
C96 H75 0.9800 . ?
C96 H76 0.9800 . ?
C97 N10 1.502(9) . ?
C97 C98 1.513(11) . ?
C97 H23 0.9900 . ?
C97 H24 0.9900 . ?
C98 C99 1.514(11) . ?
C98 H25 0.9900 . ?
C98 H26 0.9900 . ?
C99 C100 1.508(12) . ?
C99 H27 0.9900 . ?
C99 H28 0.9900 . ?
C100 H77 0.9800 . ?
C100 H78 0.9800 . ?
C100 H79 0.9800 . ?
C101 C102 1.491(11) . ?
C101 N10 1.508(10) . ?
C101 H29 0.9900 . ?
C101 H30 0.9900 . ?
C102 C103 1.484(12) . ?
C102 H31 0.9900 . ?
C102 H32 0.9900 . ?
C103 C104 1.515(12) . ?
C103 H33 0.9900 . ?
C103 H34 0.9900 . ?
C104 H80 0.9800 . ?
C104 H81 0.9800 . ?
C104 H82 0.9800 . ?
C105 N10 1.493(10) . ?
C105 C106 1.514(11) . ?
C105 H35 0.9900 . ?
C105 H36 0.9900 . ?
C106 C17B 1.341(15) . ?
C106 C17A 1.453(17) . ?
C106 H37 0.9900 . ?
C106 H38 0.9900 . ?
C17A C108 1.544(18) . ?
C17A H39A 0.9900 . ?
C17A H40A 0.9900 . ?
C17B C108 1.501(14) . ?
C17B H39B 0.9900 . ?
C17B H40B 0.9900 . ?
C108 H87 0.9800 . ?
C108 H88 0.9800 . ?
C108 H89 0.9800 . ?
C109 C110 1.477(12) . ?
C109 Cl1 1.772(9) . ?
C109 H83 0.9900 . ?
C109 H84 0.9900 . ?
C110 Cl2 1.753(9) . ?
C110 H85 0.9900 . ?
C110 H86 0.9900 . ?
N1 Zn1 2.052(6) . ?
N2 Zn1 2.041(5) . ?
N3 Zn1 2.045(6) . ?
N4 Zn1 2.080(6) . ?
N5 Zn2 2.063(6) . ?
N6 Zn2 2.050(6) . ?
N7 Zn2 2.058(6) . ?
N8 Zn2 2.060(6) . ?
O1 Zn1 2.100(5) 2_566 ?
O2 Zn2 2.092(5) 2_767 ?
Zn1 O1 2.100(5) 2_566 ?
Zn2 O2 2.092(5) 2_767 ?
C201 C202 1.4032 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 C203 1.6080 . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C203 C203 1.57(3) 2_655 ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 N1 168.3(6) . . . . ?
C20 C1 C2 N1 -14.7(10) . . . . ?
O1 C1 C2 C3 -9.5(10) . . . . ?
C20 C1 C2 C3 167.4(6) . . . . ?
N1 C2 C3 C4 0.4(8) . . . . ?
C1 C2 C3 C4 178.5(6) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C3 C4 C5 N1 2.6(8) . . . . ?
C3 C4 C5 C6 -173.9(7) . . . . ?
N1 C5 C6 C7 -2.2(12) . . . . ?
C4 C5 C6 C7 173.9(7) . . . . ?
N1 C5 C6 C21 179.0(6) . . . . ?
C4 C5 C6 C21 -4.9(10) . . . . ?
C5 C6 C7 N2 0.3(12) . . . . ?
C21 C6 C7 N2 179.1(6) . . . . ?
C5 C6 C7 C8 178.0(7) . . . . ?
C21 C6 C7 C8 -3.1(10) . . . . ?
C6 C7 C8 C9 -179.1(7) . . . . ?
N2 C7 C8 C9 -1.1(8) . . . . ?
C7 C8 C9 C10 1.2(8) . . . . ?
C8 C9 C10 N2 -0.9(9) . . . . ?
C8 C9 C10 C11 179.0(7) . . . . ?
N2 C10 C11 C12 4.6(12) . . . . ?
C9 C10 C11 C12 -175.3(7) . . . . ?
N2 C10 C11 C27 179.3(6) . . . . ?
C9 C10 C11 C27 -0.5(11) . . . . ?
C10 C11 C12 N3 -0.9(12) . . . . ?
C27 C11 C12 N3 -175.6(6) . . . . ?
C10 C11 C12 C13 176.9(7) . . . . ?
C27 C11 C12 C13 2.2(11) . . . . ?
C11 C12 C13 C14 -177.3(7) . . . . ?
N3 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C15 -0.6(9) . . . . ?
C13 C14 C15 C16 176.9(7) . . . . ?
C13 C14 C15 N3 0.1(9) . . . . ?
N3 C15 C16 C17 -3.7(12) . . . . ?
C14 C15 C16 C17 179.9(7) . . . . ?
N3 C15 C16 C33 -177.5(6) . . . . ?
C14 C15 C16 C33 6.2(11) . . . . ?
C15 C16 C17 N4 1.7(12) . . . . ?
C33 C16 C17 N4 175.5(6) . . . . ?
C15 C16 C17 C18 -172.7(7) . . . . ?
C33 C16 C17 C18 1.1(10) . . . . ?
N4 C17 C18 C19 -4.2(8) . . . . ?
C16 C17 C18 C19 170.8(7) . . . . ?
C17 C18 C19 C20 2.5(8) . . . . ?
C18 C19 C20 N4 0.0(8) . . . . ?
C18 C19 C20 C1 -174.1(6) . . . . ?
O1 C1 C20 N4 -166.7(6) . . . . ?
C2 C1 C20 N4 16.3(10) . . . . ?
O1 C1 C20 C19 6.5(10) . . . . ?
C2 C1 C20 C19 -170.5(7) . . . . ?
C7 C6 C21 C26 91.2(9) . . . . ?
C5 C6 C21 C26 -89.8(9) . . . . ?
C7 C6 C21 C22 -88.7(9) . . . . ?
C5 C6 C21 C22 90.3(9) . . . . ?
C26 C21 C22 F1 180.0(7) . . . . ?
C6 C21 C22 F1 -0.1(11) . . . . ?
C26 C21 C22 C23 -1.3(12) . . . . ?
C6 C21 C22 C23 178.6(7) . . . . ?
F1 C22 C23 F2 -1.8(12) . . . . ?
C21 C22 C23 F2 179.4(7) . . . . ?
F1 C22 C23 C24 177.9(7) . . . . ?
C21 C22 C23 C24 -0.9(13) . . . . ?
F2 C23 C24 F3 1.7(11) . . . . ?
C22 C23 C24 F3 -178.0(7) . . . . ?
F2 C23 C24 C25 -179.8(7) . . . . ?
C22 C23 C24 C25 0.5(12) . . . . ?
F3 C24 C25 F4 -0.1(12) . . . . ?
C23 C24 C25 F4 -178.6(7) . . . . ?
F3 C24 C25 C26 -179.5(7) . . . . ?
C23 C24 C25 C26 2.1(12) . . . . ?
C22 C21 C26 F5 -179.0(6) . . . . ?
C6 C21 C26 F5 1.1(11) . . . . ?
C22 C21 C26 C25 3.9(11) . . . . ?
C6 C21 C26 C25 -175.9(7) . . . . ?
F4 C25 C26 F5 -0.9(10) . . . . ?
C24 C25 C26 F5 178.4(7) . . . . ?
F4 C25 C26 C21 176.3(7) . . . . ?
C24 C25 C26 C21 -4.4(11) . . . . ?
C12 C11 C27 C28 -75.7(9) . . . . ?
C10 C11 C27 C28 109.0(8) . . . . ?
C12 C11 C27 C32 104.1(8) . . . . ?
C10 C11 C27 C32 -71.2(9) . . . . ?
C32 C27 C28 F6 180.0(6) . . . . ?
C11 C27 C28 F6 -0.2(11) . . . . ?
C32 C27 C28 C29 -0.2(11) . . . . ?
C11 C27 C28 C29 179.6(7) . . . . ?
F6 C28 C29 F7 -0.6(11) . . . . ?
C27 C28 C29 F7 179.6(7) . . . . ?
F6 C28 C29 C30 -179.5(7) . . . . ?
C27 C28 C29 C30 0.7(12) . . . . ?
F7 C29 C30 C31 -179.3(7) . . . . ?
C28 C29 C30 C31 -0.5(12) . . . . ?
F7 C29 C30 F8 3.1(11) . . . . ?
C28 C29 C30 F8 -178.0(7) . . . . ?
F8 C30 C31 F9 -1.7(11) . . . . ?
C29 C30 C31 F9 -179.3(7) . . . . ?
F8 C30 C31 C32 177.3(7) . . . . ?
C29 C30 C31 C32 -0.2(12) . . . . ?
F9 C31 C32 F10 -0.3(10) . . . . ?
C30 C31 C32 F10 -179.3(7) . . . . ?
F9 C31 C32 C27 179.8(7) . . . . ?
C30 C31 C32 C27 0.7(11) . . . . ?
C28 C27 C32 F10 179.6(6) . . . . ?
C11 C27 C32 F10 -0.3(10) . . . . ?
C28 C27 C32 C31 -0.5(11) . . . . ?
C11 C27 C32 C31 179.7(7) . . . . ?
C15 C16 C33 C34 65.2(9) . . . . ?
C17 C16 C33 C34 -109.4(8) . . . . ?
C15 C16 C33 C38 -116.2(8) . . . . ?
C17 C16 C33 C38 69.2(9) . . . . ?
C38 C33 C34 F11 -179.3(7) . . . . ?
C16 C33 C34 F11 -0.6(11) . . . . ?
C38 C33 C34 C35 0.5(11) . . . . ?
C16 C33 C34 C35 179.2(7) . . . . ?
F11 C34 C35 F12 -0.5(11) . . . . ?
C33 C34 C35 F12 179.7(7) . . . . ?
F11 C34 C35 C36 178.4(7) . . . . ?
C33 C34 C35 C36 -1.4(13) . . . . ?
F12 C35 C36 F13 -1.2(13) . . . . ?
C34 C35 C36 F13 179.9(8) . . . . ?
F12 C35 C36 C37 -179.8(8) . . . . ?
C34 C35 C36 C37 1.3(13) . . . . ?
F13 C36 C37 F14 1.7(12) . . . . ?
C35 C36 C37 F14 -179.8(8) . . . . ?
F13 C36 C37 C38 -179.0(8) . . . . ?
C35 C36 C37 C38 -0.4(13) . . . . ?
F14 C37 C38 F15 -2.1(11) . . . . ?
C36 C37 C38 F15 178.5(7) . . . . ?
F14 C37 C38 C33 178.9(7) . . . . ?
C36 C37 C38 C33 -0.5(12) . . . . ?
C34 C33 C38 F15 -178.5(6) . . . . ?
C16 C33 C38 F15 2.8(11) . . . . ?
C34 C33 C38 C37 0.4(11) . . . . ?
C16 C33 C38 C37 -178.2(7) . . . . ?
O2 C39 C40 N5 -170.5(6) . . . . ?
C58 C39 C40 N5 11.4(11) . . . . ?
O2 C39 C40 C41 6.4(10) . . . . ?
C58 C39 C40 C41 -171.6(6) . . . . ?
N5 C40 C41 C42 -2.2(8) . . . . ?
C39 C40 C41 C42 -179.6(6) . . . . ?
C40 C41 C42 C43 2.6(8) . . . . ?
C41 C42 C43 N5 -2.2(8) . . . . ?
C41 C42 C43 C44 169.8(6) . . . . ?
N5 C43 C44 C45 3.0(11) . . . . ?
C42 C43 C44 C45 -168.1(7) . . . . ?
N5 C43 C44 C59 -176.8(6) . . . . ?
C42 C43 C44 C59 12.1(10) . . . . ?
C43 C44 C45 N6 -1.7(12) . . . . ?
C59 C44 C45 N6 178.1(6) . . . . ?
C43 C44 C45 C46 178.0(7) . . . . ?
C59 C44 C45 C46 -2.3(11) . . . . ?
C44 C45 C46 C47 -177.8(7) . . . . ?
N6 C45 C46 C47 1.9(9) . . . . ?
C45 C46 C47 C48 -2.1(9) . . . . ?
C46 C47 C48 C49 -174.6(8) . . . . ?
C46 C47 C48 N6 1.7(9) . . . . ?
N6 C48 C49 C50 -4.4(12) . . . . ?
C47 C48 C49 C50 171.3(7) . . . . ?
N6 C48 C49 C65 178.9(6) . . . . ?
C47 C48 C49 C65 -5.4(11) . . . . ?
C48 C49 C50 N7 5.6(12) . . . . ?
C65 C49 C50 N7 -177.7(6) . . . . ?
C48 C49 C50 C51 -168.8(7) . . . . ?
C65 C49 C50 C51 8.0(11) . . . . ?
N7 C50 C51 C52 -2.9(8) . . . . ?
C49 C50 C51 C52 172.2(7) . . . . ?
C50 C51 C52 C53 2.7(8) . . . . ?
C51 C52 C53 N7 -1.6(8) . . . . ?
C51 C52 C53 C54 178.1(7) . . . . ?
N7 C53 C54 C55 3.2(12) . . . . ?
C52 C53 C54 C55 -176.5(7) . . . . ?
N7 C53 C54 C71 -172.3(6) . . . . ?
C52 C53 C54 C71 8.1(10) . . . . ?
C53 C54 C55 N8 -5.4(11) . . . . ?
C71 C54 C55 N8 170.0(6) . . . . ?
C53 C54 C55 C56 173.0(7) . . . . ?
C71 C54 C55 C56 -11.6(10) . . . . ?
N8 C55 C56 C57 2.6(8) . . . . ?
C54 C55 C56 C57 -176.0(6) . . . . ?
C55 C56 C57 C58 -1.8(7) . . . . ?
C56 C57 C58 N8 0.4(7) . . . . ?
C56 C57 C58 C39 -178.3(6) . . . . ?
O2 C39 C58 N8 168.0(6) . . . . ?
C40 C39 C58 N8 -14.0(10) . . . . ?
O2 C39 C58 C57 -13.5(10) . . . . ?
C40 C39 C58 C57 164.5(6) . . . . ?
C45 C44 C59 C64 69.4(9) . . . . ?
C43 C44 C59 C64 -110.8(8) . . . . ?
C45 C44 C59 C60 -112.2(8) . . . . ?
C43 C44 C59 C60 67.7(9) . . . . ?
C64 C59 C60 F16 -179.2(6) . . . . ?
C44 C59 C60 F16 2.3(10) . . . . ?
C64 C59 C60 C61 -1.2(11) . . . . ?
C44 C59 C60 C61 -179.8(7) . . . . ?
F16 C60 C61 F17 0.1(10) . . . . ?
C59 C60 C61 F17 -177.8(7) . . . . ?
F16 C60 C61 C62 177.6(6) . . . . ?
C59 C60 C61 C62 -0.4(11) . . . . ?
F17 C61 C62 F18 -2.2(11) . . . . ?
C60 C61 C62 F18 -179.6(6) . . . . ?
F17 C61 C62 C63 178.3(7) . . . . ?
C60 C61 C62 C63 0.9(11) . . . . ?
F18 C62 C63 F19 -1.6(11) . . . . ?
C61 C62 C63 F19 177.9(7) . . . . ?
F18 C62 C63 C64 -179.4(6) . . . . ?
C61 C62 C63 C64 0.2(11) . . . . ?
C60 C59 C64 F20 -176.9(6) . . . . ?
C44 C59 C64 F20 1.7(11) . . . . ?
C60 C59 C64 C63 2.4(11) . . . . ?
C44 C59 C64 C63 -179.1(7) . . . . ?
F19 C63 C64 F20 -0.4(10) . . . . ?
C62 C63 C64 F20 177.4(6) . . . . ?
F19 C63 C64 C59 -179.7(6) . . . . ?
C62 C63 C64 C59 -1.9(11) . . . . ?
C48 C49 C65 C66 82.3(9) . . . . ?
C50 C49 C65 C66 -94.8(9) . . . . ?
C48 C49 C65 C70 -97.7(8) . . . . ?
C50 C49 C65 C70 85.2(9) . . . . ?
C70 C65 C66 F21 179.0(7) . . . . ?
C49 C65 C66 F21 -1.0(11) . . . . ?
C70 C65 C66 C67 -1.0(11) . . . . ?
C49 C65 C66 C67 179.0(7) . . . . ?
F21 C66 C67 F22 0.7(12) . . . . ?
C65 C66 C67 F22 -179.2(7) . . . . ?
F21 C66 C67 C68 -178.9(7) . . . . ?
C65 C66 C67 C68 1.2(13) . . . . ?
F22 C67 C68 F23 1.0(12) . . . . ?
C66 C67 C68 F23 -179.5(7) . . . . ?
F22 C67 C68 C69 179.9(7) . . . . ?
C66 C67 C68 C69 -0.6(12) . . . . ?
F23 C68 C69 F24 0.0(11) . . . . ?
C67 C68 C69 F24 -178.9(7) . . . . ?
F23 C68 C69 C70 178.8(7) . . . . ?
C67 C68 C69 C70 -0.1(12) . . . . ?
F24 C69 C70 F25 -2.1(11) . . . . ?
C68 C69 C70 F25 179.0(7) . . . . ?
F24 C69 C70 C65 179.1(7) . . . . ?
C68 C69 C70 C65 0.2(12) . . . . ?
C66 C65 C70 F25 -178.5(7) . . . . ?
C49 C65 C70 F25 1.5(10) . . . . ?
C66 C65 C70 C69 0.3(11) . . . . ?
C49 C65 C70 C69 -179.7(7) . . . . ?
C53 C54 C71 C72 69.4(9) . . . . ?
C55 C54 C71 C72 -106.6(8) . . . . ?
C53 C54 C71 C76 -110.2(8) . . . . ?
C55 C54 C71 C76 73.9(9) . . . . ?
C76 C71 C72 F26 -179.7(6) . . . . ?
C54 C71 C72 F26 0.8(11) . . . . ?
C76 C71 C72 C73 0.8(11) . . . . ?
C54 C71 C72 C73 -178.7(7) . . . . ?
F26 C72 C73 F27 -0.1(11) . . . . ?
C71 C72 C73 F27 179.4(7) . . . . ?
F26 C72 C73 C74 179.2(7) . . . . ?
C71 C72 C73 C74 -1.3(12) . . . . ?
F27 C73 C74 F28 -1.1(11) . . . . ?
C72 C73 C74 F28 179.5(7) . . . . ?
F27 C73 C74 C75 179.1(7) . . . . ?
C72 C73 C74 C75 -0.2(12) . . . . ?
F28 C74 C75 F29 0.3(11) . . . . ?
C73 C74 C75 F29 -179.9(7) . . . . ?
F28 C74 C75 C76 -177.6(7) . . . . ?
C73 C74 C75 C76 2.1(11) . . . . ?
F29 C75 C76 F30 0.1(10) . . . . ?
C74 C75 C76 F30 178.0(6) . . . . ?
F29 C75 C76 C71 179.5(6) . . . . ?
C74 C75 C76 C71 -2.6(11) . . . . ?
C72 C71 C76 F30 -179.5(6) . . . . ?
C54 C71 C76 F30 0.0(10) . . . . ?
C72 C71 C76 C75 1.1(11) . . . . ?
C54 C71 C76 C75 -179.4(7) . . . . ?
N9 C77 C78 C79 -169.0(8) . . . . ?
C77 C78 C79 C80A 51.6(17) . . . . ?
C77 C78 C79 C80B 85.5(13) . . . . ?
N9 C81 C82 C83 -174.8(6) . . . . ?
C81 C82 C83 C84 -173.1(7) . . . . ?
N9 C85 C86 C87 168.8(6) . . . . ?
C85 C86 C87 C88 -66.0(8) . . . . ?
N9 C89 C90 C91 174.6(8) . . . . ?
C89 C90 C91 C92 -64.5(12) . . . . ?
N10 C93 C94 C95 -170.6(6) . . . . ?
C93 C94 C95 C96 -174.9(7) . . . . ?
N10 C97 C98 C99 -169.9(7) . . . . ?
C97 C98 C99 C100 177.9(7) . . . . ?
N10 C101 C102 C103 -171.0(8) . . . . ?
C101 C102 C103 C104 -173.1(9) . . . . ?
N10 C105 C106 C17B -154.7(10) . . . . ?
N10 C105 C106 C17A -109.6(13) . . . . ?
C105 C106 C17A C108 -149.3(11) . . . . ?
C105 C106 C17B C108 169.7(10) . . . . ?
Cl1 C109 C110 Cl2 175.7(4) . . . . ?
C6 C5 N1 C2 174.3(6) . . . . ?
C4 C5 N1 C2 -2.3(7) . . . . ?
C6 C5 N1 Zn1 13.2(10) . . . . ?
C4 C5 N1 Zn1 -163.4(5) . . . . ?
C1 C2 N1 C5 -177.0(6) . . . . ?
C3 C2 N1 C5 1.2(7) . . . . ?
C1 C2 N1 Zn1 -15.1(9) . . . . ?
C3 C2 N1 Zn1 163.0(4) . . . . ?
C11 C10 N2 C7 -179.7(7) . . . . ?
C9 C10 N2 C7 0.2(8) . . . . ?
C11 C10 N2 Zn1 8.6(10) . . . . ?
C9 C10 N2 Zn1 -171.5(5) . . . . ?
C6 C7 N2 C10 178.6(6) . . . . ?
C8 C7 N2 C10 0.6(7) . . . . ?
C6 C7 N2 Zn1 -9.7(10) . . . . ?
C8 C7 N2 Zn1 172.3(5) . . . . ?
C16 C15 N3 C12 -176.5(7) . . . . ?
C14 C15 N3 C12 0.4(8) . . . . ?
C16 C15 N3 Zn1 16.3(10) . . . . ?
C14 C15 N3 Zn1 -166.8(5) . . . . ?
C11 C12 N3 C15 177.4(7) . . . . ?
C13 C12 N3 C15 -0.8(8) . . . . ?
C11 C12 N3 Zn1 -15.3(10) . . . . ?
C13 C12 N3 Zn1 166.6(5) . . . . ?
C16 C17 N4 C20 -171.1(6) . . . . ?
C18 C17 N4 C20 4.1(7) . . . . ?
C16 C17 N4 Zn1 -12.1(9) . . . . ?
C18 C17 N4 Zn1 163.1(4) . . . . ?
C19 C20 N4 C17 -2.5(7) . . . . ?
C1 C20 N4 C17 171.5(6) . . . . ?
C19 C20 N4 Zn1 -162.1(5) . . . . ?
C1 C20 N4 Zn1 11.9(9) . . . . ?
C39 C40 N5 C43 178.2(6) . . . . ?
C41 C40 N5 C43 0.8(7) . . . . ?
C39 C40 N5 Zn2 18.2(9) . . . . ?
C41 C40 N5 Zn2 -159.2(4) . . . . ?
C44 C43 N5 C40 -171.4(6) . . . . ?
C42 C43 N5 C40 0.9(7) . . . . ?
C44 C43 N5 Zn2 -12.2(9) . . . . ?
C42 C43 N5 Zn2 160.1(5) . . . . ?
C44 C45 N6 C48 178.9(7) . . . . ?
C46 C45 N6 C48 -0.8(8) . . . . ?
C44 C45 N6 Zn2 9.8(10) . . . . ?
C46 C45 N6 Zn2 -169.9(5) . . . . ?
C49 C48 N6 C45 176.0(7) . . . . ?
C47 C48 N6 C45 -0.4(8) . . . . ?
C49 C48 N6 Zn2 -14.8(10) . . . . ?
C47 C48 N6 Zn2 168.8(5) . . . . ?
C49 C50 N7 C53 -173.4(6) . . . . ?
C51 C50 N7 C53 1.8(7) . . . . ?
C49 C50 N7 Zn2 12.5(10) . . . . ?
C51 C50 N7 Zn2 -172.3(4) . . . . ?
C54 C53 N7 C50 -179.9(6) . . . . ?
C52 C53 N7 C50 -0.2(7) . . . . ?
C54 C53 N7 Zn2 -5.9(10) . . . . ?
C52 C53 N7 Zn2 173.8(4) . . . . ?
C54 C55 N8 C58 176.4(6) . . . . ?
C56 C55 N8 C58 -2.3(7) . . . . ?
C54 C55 N8 Zn2 10.3(9) . . . . ?
C56 C55 N8 Zn2 -168.4(4) . . . . ?
C57 C58 N8 C55 1.2(7) . . . . ?
C39 C58 N8 C55 179.9(6) . . . . ?
C57 C58 N8 Zn2 167.8(4) . . . . ?
C39 C58 N8 Zn2 -13.4(9) . . . . ?
C78 C77 N9 C89 -51.2(9) . . . . ?
C78 C77 N9 C85 -172.0(7) . . . . ?
C78 C77 N9 C81 66.8(8) . . . . ?
C90 C89 N9 C77 -58.2(9) . . . . ?
C90 C89 N9 C85 59.9(9) . . . . ?
C90 C89 N9 C81 -179.2(7) . . . . ?
C86 C85 N9 C77 -177.3(6) . . . . ?
C86 C85 N9 C89 62.0(8) . . . . ?
C86 C85 N9 C81 -56.0(8) . . . . ?
C82 C81 N9 C77 69.5(8) . . . . ?
C82 C81 N9 C89 -169.8(6) . . . . ?
C82 C81 N9 C85 -49.0(8) . . . . ?
C106 C105 N10 C93 -63.5(9) . . . . ?
C106 C105 N10 C97 174.7(7) . . . . ?
C106 C105 N10 C101 55.1(9) . . . . ?
C94 C93 N10 C105 -59.8(8) . . . . ?
C94 C93 N10 C97 57.1(9) . . . . ?
C94 C93 N10 C101 178.5(7) . . . . ?
C98 C97 N10 C105 178.0(6) . . . . ?
C98 C97 N10 C93 57.2(8) . . . . ?
C98 C97 N10 C101 -61.7(8) . . . . ?
C102 C101 N10 C105 55.1(10) . . . . ?
C102 C101 N10 C93 176.6(8) . . . . ?
C102 C101 N10 C97 -60.8(10) . . . . ?
C2 C1 O1 Zn1 -91.9(6) . . . 2_566 ?
C20 C1 O1 Zn1 91.0(6) . . . 2_566 ?
C40 C39 O2 Zn2 88.6(6) . . . 2_767 ?
C58 C39 O2 Zn2 -93.3(6) . . . 2_767 ?
C201 C202 C203 C203 -172(3) . . . 2_655 ?
