#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052697.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_7052697
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Magnetic properties and stability of negatively charged doubly bonded
 C1202− dimers
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1829
_journal_paper_doi               10.1039/c1nj20074g
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety
'(C120), 2(C7 H15 N2), 2(C48 H36 N4 O4 Zn1), 2.15 (C6 H4 CL2), 1.85(C7 H5 N)'
_chemical_formula_sum            'C255.85 H119.85 Cl4.3 N13.85 O8 Zn2'
_chemical_formula_weight         3798.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.963(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8523(12)
_cell_length_b                   24.2553(11)
_cell_length_c                   25.6268(13)
_cell_measurement_reflns_used    22844
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2822
_cell_measurement_theta_min      2.5595
_cell_volume                     8453.3(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
1 omega 31.00 89.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 75.0000 120.0000 0.0000 0.0000 58

2 omega -64.00 -11.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 -45.0000 240.0000 0.0000 0.0000 53

3 omega -66.00 -10.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 -75.0000 0.0000 0.0000 0.0000 56

4 omega -23.00 34.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 75.0000 120.0000 0.0000 0.0000 57

5 omega 4.00 43.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 -75.0000 240.0000 0.0000 0.0000 39

6 omega 8.00 37.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 -45.0000 240.0000 0.0000 0.0000 29

7 omega -13.00 32.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 -75.0000 0.0000 0.0000 0.0000 45

;
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Ruby (Gemini Mo)'
_diffrn_orient_matrix_UB_11      0.0496823744
_diffrn_orient_matrix_UB_12      -0.0093479487
_diffrn_orient_matrix_UB_13      0.0055465548
_diffrn_orient_matrix_UB_21      0.0028289577
_diffrn_orient_matrix_UB_22      0.0040613465
_diffrn_orient_matrix_UB_23      -0.0271373555
_diffrn_orient_matrix_UB_31      0.0161078917
_diffrn_orient_matrix_UB_32      0.0276740060
_diffrn_orient_matrix_UB_33      0.0059213682
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63243
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.8818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3898
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1739
_refine_ls_number_reflns         17592
_refine_ls_number_restraints     1667
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+35.7296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                12132
_reflns_number_total             17592
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1nj20074g.txt
_cod_data_source_block           pi-dimer_no2_at_120K
_cod_database_code               7052697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.44077(4) 0.189644(19) 0.223844(19) 0.02588(13) Uani 1 1 d U . .
N101 N 0.3969(3) 0.20764(14) 0.14496(13) 0.0271(7) Uani 1 1 d U A .
N102 N 0.5032(3) 0.11649(14) 0.20345(13) 0.0268(7) Uani 1 1 d U A .
N103 N 0.4491(3) 0.15831(14) 0.29914(13) 0.0271(7) Uani 1 1 d U A .
N104 N 0.3489(3) 0.25197(13) 0.24074(13) 0.0250(6) Uani 1 1 d U A .
O101 O 0.0969(3) 0.45459(17) 0.01428(17) 0.0682(12) Uani 1 1 d U . .
O102 O 0.4947(3) 0.07182(16) -0.10311(14) 0.0524(10) Uani 1 1 d U A .
O103 O 0.6804(3) -0.13040(14) 0.38771(15) 0.0497(9) Uani 1 1 d U . .
O104 O 0.2050(3) 0.27245(16) 0.52165(14) 0.0534(9) Uani 1 1 d U A .
C101 C 0.3463(3) 0.25358(17) 0.12311(16) 0.0275(8) Uani 1 1 d U . .
C102 C 0.3476(3) 0.25610(18) 0.06704(17) 0.0319(9) Uani 1 1 d U A .
H102 H 0.3197 0.2842 0.0431 0.038 Uiso 1 1 calc R . .
C103 C 0.3957(3) 0.21131(19) 0.05520(17) 0.0330(9) Uani 1 1 d U . .
H103 H 0.4070 0.2014 0.0210 0.040 Uiso 1 1 calc R A .
C104 C 0.4269(3) 0.18102(17) 0.10359(16) 0.0264(8) Uani 1 1 d U A .
C105 C 0.4762(3) 0.12992(17) 0.10676(17) 0.0277(8) Uani 1 1 d U . .
C106 C 0.5082(3) 0.09978(17) 0.15304(16) 0.0256(8) Uani 1 1 d U A .
C107 C 0.5478(3) 0.04507(17) 0.15420(18) 0.0289(8) Uani 1 1 d U . .
H107 H 0.5601 0.0245 0.1246 0.035 Uiso 1 1 calc R A .
C108 C 0.5640(3) 0.02851(18) 0.20502(18) 0.0305(9) Uani 1 1 d U A .
H108 H 0.5897 -0.0062 0.2181 0.037 Uiso 1 1 calc R . .
C109 C 0.5354(3) 0.07313(17) 0.23651(17) 0.0260(8) Uani 1 1 d U . .
C110 C 0.5351(3) 0.07052(17) 0.29060(17) 0.0284(8) Uani 1 1 d U A .
C111 C 0.4944(3) 0.11065(17) 0.31921(17) 0.0286(8) Uani 1 1 d U . .
C112 C 0.4879(4) 0.10555(19) 0.37478(17) 0.0350(10) Uani 1 1 d U A .
H112 H 0.5154 0.0770 0.3984 0.042 Uiso 1 1 calc R . .
C113 C 0.4357(4) 0.14883(19) 0.38643(17) 0.0351(10) Uani 1 1 d U . .
H113 H 0.4187 0.1564 0.4199 0.042 Uiso 1 1 calc R A .
C114 C 0.4098(3) 0.18184(17) 0.33913(16) 0.0278(8) Uani 1 1 d U A .
C115 C 0.3488(3) 0.22855(17) 0.33412(16) 0.0275(8) Uani 1 1 d U . .
C116 C 0.3183(3) 0.25950(16) 0.28802(16) 0.0255(8) Uani 1 1 d U A .
C117 C 0.2452(3) 0.30220(16) 0.28238(17) 0.0286(8) Uani 1 1 d U . .
H117 H 0.2130 0.3156 0.3095 0.034 Uiso 1 1 calc R A .
C118 C 0.2305(3) 0.31983(17) 0.23160(17) 0.0294(8) Uani 1 1 d U A .
H118 H 0.1860 0.3478 0.2162 0.035 Uiso 1 1 calc R . .
C119 C 0.2949(3) 0.28837(16) 0.20498(16) 0.0265(8) Uani 1 1 d U . .
C120 C 0.2966(3) 0.29109(17) 0.15109(16) 0.0263(8) Uani 1 1 d U A .
C121 C 0.2405(3) 0.33522(17) 0.11820(16) 0.0280(8) Uani 1 1 d U . .
C122 C 0.1613(3) 0.32257(19) 0.07656(18) 0.0352(10) Uani 1 1 d U A .
H122 H 0.1393 0.2855 0.0715 0.042 Uiso 1 1 calc R . .
C123 C 0.1154(4) 0.3630(2) 0.0433(2) 0.0415(10) Uani 1 1 d U . .
H123 H 0.0635 0.3535 0.0148 0.050 Uiso 1 1 calc R A .
C124 C 0.1449(4) 0.4179(2) 0.0510(2) 0.0473(12) Uani 1 1 d U A .
C125 C 0.2182(4) 0.4311(2) 0.0927(2) 0.0475(13) Uani 1 1 d U . .
H125 H 0.2370 0.4685 0.0992 0.057 Uiso 1 1 calc R A .
C126 C 0.2655(4) 0.38988(18) 0.12573(18) 0.0390(11) Uani 1 1 d U A .
H126 H 0.3167 0.3998 0.1544 0.047 Uiso 1 1 calc R . .
C127 C 0.4897(3) 0.10706(17) 0.05471(17) 0.0298(8) Uani 1 1 d U A .
C128 C 0.4137(4) 0.07874(19) 0.02192(19) 0.0385(10) Uani 1 1 d U . .
H128 H 0.3570 0.0683 0.0354 0.046 Uiso 1 1 calc R A .
C129 C 0.4196(4) 0.0657(2) -0.0295(2) 0.0432(12) Uani 1 1 d U A .
H129 H 0.3675 0.0461 -0.0512 0.052 Uiso 1 1 calc R . .
C130 C 0.5013(4) 0.08090(19) -0.04984(19) 0.0374(10) Uani 1 1 d U . .
C131 C 0.5793(4) 0.1054(2) -0.01691(19) 0.0378(10) Uani 1 1 d U A .
H131 H 0.6375 0.1138 -0.0298 0.045 Uiso 1 1 calc R . .
C132 C 0.5733(3) 0.1178(2) 0.03475(18) 0.0364(10) Uani 1 1 d U . .
H132 H 0.6282 0.1343 0.0572 0.044 Uiso 1 1 calc R A .
C133 C 0.5734(3) 0.01821(18) 0.31865(18) 0.0318(9) Uani 1 1 d U . .
C134 C 0.5091(4) -0.01896(19) 0.3353(2) 0.0374(10) Uani 1 1 d U A .
H134 H 0.4411 -0.0101 0.3303 0.045 Uiso 1 1 calc R . .
C135 C 0.5419(4) -0.0687(2) 0.3591(2) 0.0408(11) Uani 1 1 d U . .
H135 H 0.4970 -0.0933 0.3706 0.049 Uiso 1 1 calc R A .
C136 C 0.6405(4) -0.08195(19) 0.36583(19) 0.0389(10) Uani 1 1 d U A .
C137 C 0.7059(4) -0.0454(2) 0.3498(2) 0.0415(11) Uani 1 1 d U . .
H137 H 0.7738 -0.0544 0.3548 0.050 Uiso 1 1 calc R A .
C138 C 0.6726(4) 0.0041(2) 0.32651(19) 0.0387(10) Uani 1 1 d U A .
H138 H 0.7180 0.0289 0.3157 0.046 Uiso 1 1 calc R . .
C139 C 0.3055(3) 0.24226(18) 0.38175(16) 0.0302(9) Uani 1 1 d U A .
C140 C 0.2364(4) 0.2081(2) 0.3965(2) 0.0497(14) Uani 1 1 d U . .
H140 H 0.2132 0.1773 0.3748 0.060 Uiso 1 1 calc R A .
C141 C 0.1994(4) 0.2175(2) 0.4426(2) 0.0500(14) Uani 1 1 d U A .
H141 H 0.1509 0.1937 0.4518 0.060 Uiso 1 1 calc R . .
C142 C 0.2333(4) 0.2611(2) 0.47455(17) 0.0383(10) Uani 1 1 d U . .
C143 C 0.3010(4) 0.2962(2) 0.4597(2) 0.0482(13) Uani 1 1 d U A .
H143 H 0.3237 0.3272 0.4813 0.058 Uiso 1 1 calc R . .
C144 C 0.3360(4) 0.2869(2) 0.41404(19) 0.0402(11) Uani 1 1 d U . .
H144 H 0.3825 0.3118 0.4043 0.048 Uiso 1 1 calc R A .
C145 C 0.1319(6) 0.5104(3) 0.0192(4) 0.113(3) Uani 1 1 d U . .
H14A H 0.0928 0.5330 -0.0087 0.170 Uiso 1 1 calc R . .
H14B H 0.2010 0.5113 0.0157 0.170 Uiso 1 1 calc R . .
H14C H 0.1257 0.5249 0.0541 0.170 Uiso 1 1 calc R . .
C146 C 0.5747(4) 0.0894(3) -0.1260(2) 0.0597(16) Uani 1 1 d U . .
H14D H 0.5620 0.0802 -0.1639 0.090 Uiso 1 1 calc R A .
H14E H 0.6349 0.0709 -0.1082 0.090 Uiso 1 1 calc R . .
H14F H 0.5827 0.1294 -0.1217 0.090 Uiso 1 1 calc R . .
C147 C 0.6158(5) -0.1689(2) 0.4052(3) 0.0608(17) Uani 1 1 d U . .
H14G H 0.6530 -0.2016 0.4196 0.091 Uiso 1 1 calc R . .
H14H H 0.5644 -0.1796 0.3751 0.091 Uiso 1 1 calc R . .
H14I H 0.5855 -0.1519 0.4328 0.091 Uiso 1 1 calc R . .
C148 C 0.1296(5) 0.2397(3) 0.5360(2) 0.0619(16) Uani 1 1 d U . .
H14J H 0.1166 0.2521 0.5704 0.093 Uiso 1 1 calc R A .
H14K H 0.1504 0.2010 0.5386 0.093 Uiso 1 1 calc R . .
H14L H 0.0697 0.2434 0.5089 0.093 Uiso 1 1 calc R . .
N201 N 0.5826(3) 0.23954(14) 0.23384(13) 0.0270(6) Uani 0.831(6) 1 d PDU A 1
N202 N 0.7451(3) 0.29255(17) 0.24379(16) 0.0424(8) Uani 0.831(6) 1 d PDU A 1
C201 C 0.6158(5) 0.2419(3) 0.1827(2) 0.0404(14) Uani 0.831(6) 1 d PDU A 1
H20A H 0.5656 0.2612 0.1563 0.049 Uiso 0.831(6) 1 calc PR A 1
H20B H 0.6221 0.2039 0.1696 0.049 Uiso 0.831(6) 1 calc PR A 1
C202 C 0.6627(4) 0.2102(2) 0.2710(3) 0.0406(13) Uani 0.831(6) 1 d PDU A 1
H20C H 0.6741 0.1736 0.2560 0.049 Uiso 0.831(6) 1 calc PR A 1
H20D H 0.6420 0.2042 0.3055 0.049 Uiso 0.831(6) 1 calc PR A 1
C203 C 0.5733(5) 0.2947(2) 0.2536(3) 0.0439(15) Uani 0.831(6) 1 d PDU A 1
H20E H 0.5572 0.2926 0.2896 0.053 Uiso 0.831(6) 1 calc PR A 1
H20F H 0.5186 0.3138 0.2301 0.053 Uiso 0.831(6) 1 calc PR A 1
C204 C 0.7144(4) 0.2715(2) 0.1869(2) 0.0350(11) Uani 0.831(6) 1 d PDU A 1
H20G H 0.7646 0.2459 0.1782 0.042 Uiso 0.831(6) 1 calc PR A 1
H20H H 0.7078 0.3028 0.1616 0.042 Uiso 0.831(6) 1 calc PR A 1
C205 C 0.7583(4) 0.2432(2) 0.2800(2) 0.0368(11) Uani 0.831(6) 1 d PDU A 1
H20I H 0.7751 0.2554 0.3175 0.044 Uiso 0.831(6) 1 calc PR A 1
H20J H 0.8126 0.2199 0.2724 0.044 Uiso 0.831(6) 1 calc PR A 1
C206 C 0.6687(4) 0.3281(2) 0.2562(3) 0.0411(13) Uani 0.831(6) 1 d PDU A 1
H20K H 0.6570 0.3589 0.2305 0.049 Uiso 0.831(6) 1 calc PR A 1
H20L H 0.6896 0.3438 0.2922 0.049 Uiso 0.831(6) 1 calc PR A 1
C207 C 0.8411(4) 0.3237(3) 0.2492(2) 0.0608(15) Uani 0.831(6) 1 d PDU A 1
H20M H 0.8920 0.2991 0.2406 0.091 Uiso 0.831(6) 1 calc PR A 1
H20N H 0.8609 0.3371 0.2857 0.091 Uiso 0.831(6) 1 calc PR A 1
H20O H 0.8326 0.3551 0.2246 0.091 Uiso 0.831(6) 1 calc PR A 1
N211 N 0.5826(3) 0.23954(14) 0.23384(13) 0.0270(6) Uani 0.169(6) 1 d PDU A 2
N212 N 0.7451(3) 0.29255(17) 0.24379(16) 0.0424(8) Uani 0.169(6) 1 d PDU A 2
C211 C 0.5689(16) 0.2863(10) 0.1950(11) 0.058(10) Uani 0.169(6) 1 d PDU A 2
H21A H 0.5110 0.3085 0.1994 0.070 Uiso 0.169(6) 1 calc PR A 2
H21B H 0.5569 0.2716 0.1582 0.070 Uiso 0.169(6) 1 calc PR A 2
C212 C 0.6636(14) 0.2056(8) 0.2236(17) 0.075(12) Uani 0.169(6) 1 d PDU A 2
H21C H 0.6450 0.1888 0.1879 0.090 Uiso 0.169(6) 1 calc PR A 2
H21D H 0.6748 0.1752 0.2499 0.090 Uiso 0.169(6) 1 calc PR A 2
C213 C 0.603(2) 0.2652(15) 0.2866(8) 0.078(12) Uani 0.169(6) 1 d PDU A 2
H21E H 0.6053 0.2366 0.3144 0.094 Uiso 0.169(6) 1 calc PR A 2
H21F H 0.5499 0.2916 0.2900 0.094 Uiso 0.169(6) 1 calc PR A 2
C214 C 0.6615(14) 0.3230(10) 0.2042(12) 0.069(11) Uani 0.169(6) 1 d PDU A 2
H21G H 0.6468 0.3590 0.2192 0.083 Uiso 0.169(6) 1 calc PR A 2
H21H H 0.6829 0.3299 0.1700 0.083 Uiso 0.169(6) 1 calc PR A 2
C215 C 0.7581(16) 0.2373(8) 0.2264(18) 0.110(18) Uani 0.169(6) 1 d PDU A 2
H21I H 0.8116 0.2190 0.2516 0.133 Uiso 0.169(6) 1 calc PR A 2
H21J H 0.7766 0.2380 0.1910 0.133 Uiso 0.169(6) 1 calc PR A 2
C216 C 0.7033(19) 0.2957(15) 0.2936(8) 0.092(15) Uani 0.169(6) 1 d PDU A 2
H21K H 0.6942 0.3348 0.3026 0.110 Uiso 0.169(6) 1 calc PR A 2
H21L H 0.7500 0.2788 0.3234 0.110 Uiso 0.169(6) 1 calc PR A 2
C217 C 0.8411(4) 0.3237(3) 0.2492(2) 0.0608(15) Uani 0.169(6) 1 d PDU A 2
H21M H 0.8322 0.3614 0.2612 0.091 Uiso 0.169(6) 1 calc PR A 2
H21N H 0.8617 0.3248 0.2146 0.091 Uiso 0.169(6) 1 calc PR A 2
H21O H 0.8916 0.3051 0.2751 0.091 Uiso 0.169(6) 1 calc PR A 2
C301 C -0.0452(4) 0.0225(2) 0.02491(18) 0.0391(8) Uani 1 1 d U . .
C302 C -0.0495(4) 0.0838(2) 0.03704(18) 0.0414(9) Uani 1 1 d U . .
C303 C -0.1336(4) 0.0958(2) 0.06051(19) 0.0446(9) Uani 1 1 d U . .
C304 C -0.1771(4) 0.0436(2) 0.07228(19) 0.0446(9) Uani 1 1 d U . .
C305 C -0.1209(4) -0.0001(2) 0.05599(19) 0.0406(9) Uani 1 1 d U . .
C306 C 0.0565(4) -0.00506(19) 0.03650(18) 0.0379(8) Uani 1 1 d U . .
C307 C 0.0715(4) -0.05047(19) 0.07708(19) 0.0376(8) Uani 1 1 d U . .
C308 C 0.1664(4) -0.0456(2) 0.1103(2) 0.0413(9) Uani 1 1 d U . .
C309 C 0.2095(4) 0.0054(2) 0.0990(2) 0.0423(9) Uani 1 1 d U . .
C310 C 0.1425(4) 0.0331(2) 0.05809(19) 0.0404(9) Uani 1 1 d U . .
C311 C 0.0326(4) 0.1155(2) 0.04933(18) 0.0433(9) Uani 1 1 d U . .
C312 C 0.1314(4) 0.0891(2) 0.06024(18) 0.0412(9) Uani 1 1 d U . .
C313 C 0.1922(4) 0.1206(2) 0.1027(2) 0.0450(9) Uani 1 1 d U . .
C314 C 0.1343(4) 0.1647(2) 0.1171(2) 0.0481(9) Uani 1 1 d U . .
C315 C 0.0364(4) 0.16189(19) 0.0854(2) 0.0460(9) Uani 1 1 d U . .
C316 C -0.1343(4) 0.1406(2) 0.0945(2) 0.0493(9) Uani 1 1 d U . .
C317 C -0.0458(5) 0.1747(2) 0.1073(2) 0.0522(9) Uani 1 1 d U . .
C318 C -0.0325(5) 0.1911(2) 0.1630(2) 0.0549(10) Uani 1 1 d U . .
C319 C -0.1145(5) 0.1663(2) 0.1848(2) 0.0546(10) Uani 1 1 d U . .
C320 C -0.1762(4) 0.1356(2) 0.1427(2) 0.0530(10) Uani 1 1 d U . .
C321 C -0.2179(4) 0.0390(3) 0.1178(2) 0.0486(10) Uani 1 1 d U . .
C322 C -0.2175(4) 0.0856(3) 0.1531(2) 0.0492(9) Uani 1 1 d U . .
C323 C -0.2007(4) 0.0646(2) 0.2075(2) 0.0478(9) Uani 1 1 d U . .
C324 C -0.1889(4) 0.0061(2) 0.2053(2) 0.0454(9) Uani 1 1 d U . .
C325 C -0.2011(4) -0.0100(2) 0.1494(2) 0.0473(9) Uani 1 1 d U . .
C326 C -0.1025(4) -0.0466(2) 0.08698(19) 0.0404(8) Uani 1 1 d U . .
C327 C -0.1432(4) -0.0519(2) 0.1345(2) 0.0451(9) Uani 1 1 d U . .
C328 C -0.0736(4) -0.0795(2) 0.1738(2) 0.0438(9) Uani 1 1 d U . .
C329 C 0.0117(4) -0.09199(19) 0.1520(2) 0.0431(9) Uani 1 1 d U . .
C330 C -0.0046(4) -0.07173(18) 0.09787(19) 0.0395(8) Uani 1 1 d U . .
C331 C 0.1117(4) 0.0760(2) 0.31062(18) 0.0430(9) Uani 1 1 d U . .
C332 C 0.1209(4) 0.0163(2) 0.30779(18) 0.0417(9) Uani 1 1 d U . .
C333 C 0.2061(4) 0.0042(2) 0.28488(19) 0.0423(9) Uani 1 1 d U . .
C334 C 0.2505(4) 0.0550(2) 0.27356(19) 0.0447(9) Uani 1 1 d U . .
C335 C 0.1919(4) 0.0996(2) 0.28903(18) 0.0446(9) Uani 1 1 d U . .
C336 C 0.0215(4) 0.1007(2) 0.30120(18) 0.0453(9) Uani 1 1 d U . .
C337 C 0.0028(5) 0.1500(2) 0.2690(2) 0.0500(9) Uani 1 1 d U . .
C338 C -0.0969(5) 0.1459(2) 0.2371(2) 0.0535(10) Uani 1 1 d U . .
C339 C -0.1416(4) 0.0947(2) 0.2491(2) 0.0508(9) Uani 1 1 d U . .
C340 C -0.0694(4) 0.0658(2) 0.2887(2) 0.0465(9) Uani 1 1 d U . .
C341 C 0.0381(4) -0.0157(2) 0.29583(18) 0.0414(9) Uani 1 1 d U . .
C342 C -0.0586(4) 0.0096(2) 0.28648(19) 0.0436(9) Uani 1 1 d U . .
C343 C -0.1206(4) -0.0216(2) 0.2435(2) 0.0436(9) Uani 1 1 d U . .
C344 C -0.0617(4) -0.0646(2) 0.2274(2) 0.0414(8) Uani 1 1 d U . .
C345 C 0.0359(4) -0.0612(2) 0.25995(19) 0.0415(9) Uani 1 1 d U . .
C346 C 0.2042(4) -0.0406(2) 0.25051(19) 0.0423(9) Uani 1 1 d U . .
C347 C 0.1164(4) -0.07352(19) 0.2378(2) 0.0407(8) Uani 1 1 d U . .
C348 C 0.1044(4) -0.08943(18) 0.1828(2) 0.0419(9) Uani 1 1 d U . .
C349 C 0.1835(4) -0.0659(2) 0.1618(2) 0.0439(9) Uani 1 1 d U . .
C350 C 0.2453(4) -0.0354(2) 0.2035(2) 0.0432(9) Uani 1 1 d U . .
C351 C 0.2894(4) 0.0601(2) 0.2282(2) 0.0455(9) Uani 1 1 d U . .
C352 C 0.2874(4) 0.0139(2) 0.1927(2) 0.0451(9) Uani 1 1 d U . .
C353 C 0.2701(4) 0.0352(2) 0.1393(2) 0.0454(10) Uani 1 1 d U . .
C354 C 0.2596(4) 0.0931(2) 0.1403(2) 0.0450(9) Uani 1 1 d U . .
C355 C 0.2721(4) 0.1093(2) 0.1960(2) 0.0481(9) Uani 1 1 d U . .
C356 C 0.1766(4) 0.1472(2) 0.2587(2) 0.0482(9) Uani 1 1 d U . .
C357 C 0.2171(4) 0.1514(2) 0.2105(2) 0.0489(9) Uani 1 1 d U . .
C358 C 0.1469(5) 0.1809(2) 0.1713(2) 0.0515(9) Uani 1 1 d U . .
C359 C 0.0626(5) 0.1940(2) 0.1940(2) 0.0543(9) Uani 1 1 d U . .
C360 C 0.0812(5) 0.1733(2) 0.2487(2) 0.0535(10) Uani 1 1 d U . .
C71 C 0.4353(10) 0.4243(5) 0.0126(3) 0.042(3) Uani 0.44(2) 1 d PGDU B 1
H71 H 0.3818 0.4221 0.0309 0.051 Uiso 0.44(2) 1 calc PR B 1
C72 C 0.4206(11) 0.4451(4) -0.0388(4) 0.054(4) Uani 0.44(2) 1 d PGDU B 1
H72 H 0.3571 0.4572 -0.0557 0.065 Uiso 0.44(2) 1 calc PR B 1
C73 C 0.4989(13) 0.4482(5) -0.0655(3) 0.058(5) Uani 0.44(2) 1 d PGDU B 1
H73 H 0.4888 0.4625 -0.1007 0.070 Uiso 0.44(2) 1 calc PR B 1
C74 C 0.5918(11) 0.4305(5) -0.0408(4) 0.058(4) Uani 0.44(2) 1 d PGDU B 1
H74 H 0.6453 0.4327 -0.0591 0.070 Uiso 0.44(2) 1 calc PR B 1
C75 C 0.6065(9) 0.4097(5) 0.0106(4) 0.045(3) Uani 0.44(2) 1 d PGDU B 1
H75 H 0.6700 0.3977 0.0275 0.054 Uiso 0.44(2) 1 calc PR B 1
C76 C 0.5283(9) 0.4066(5) 0.0373(3) 0.040(3) Uani 0.44(2) 1 d PGDU B 1
C77 C 0.5432(14) 0.3872(12) 0.0913(7) 0.039(4) Uani 0.44(2) 1 d PDU B 1
N71 N 0.555(3) 0.372(2) 0.1342(8) 0.044(5) Uani 0.44(2) 1 d PDU B 1
C41 C 0.4522(14) 0.5051(7) 0.0648(7) 0.083(7) Uani 0.243(6) 1 d PGDU C 2
H41 H 0.4990 0.5166 0.0949 0.100 Uiso 0.243(6) 1 calc PR C 2
C42 C 0.4004(18) 0.5442(7) 0.0309(9) 0.097(9) Uani 0.243(6) 1 d PGDU C 2
H42 H 0.4118 0.5823 0.0378 0.117 Uiso 0.243(6) 1 calc PR C 2
C43 C 0.3319(16) 0.5274(9) -0.0131(8) 0.093(8) Uani 0.243(6) 1 d PGDU C 2
H43 H 0.2964 0.5541 -0.0364 0.112 Uiso 0.243(6) 1 calc PR C 2
C44 C 0.3152(14) 0.4715(10) -0.0232(7) 0.094(8) Uani 0.243(6) 1 d PGDU C 2
H44 H 0.2683 0.4601 -0.0533 0.113 Uiso 0.243(6) 1 calc PR C 2
C45 C 0.3670(15) 0.4325(7) 0.0107(8) 0.094(8) Uani 0.243(6) 1 d PGDU C 2
H45 H 0.3556 0.3943 0.0038 0.112 Uiso 0.243(6) 1 calc PR C 2
C46 C 0.4355(14) 0.4493(7) 0.0547(7) 0.075(6) Uani 0.243(6) 1 d PGDU C 2
C47 C 0.491(2) 0.4093(10) 0.0897(10) 0.073(7) Uani 0.243(6) 1 d PDU C 2
N41 N 0.537(4) 0.377(2) 0.1150(19) 0.103(14) Uani 0.243(6) 1 d PDU C 2
C01 C 0.397(2) 0.4122(14) 0.0133(9) 0.059(7) Uani 0.24(2) 1 d PGDU D 3
H01 H 0.3495 0.4019 0.0339 0.071 Uiso 0.24(2) 1 calc PR D 3
C02 C 0.366(3) 0.4356(14) -0.0367(10) 0.074(8) Uani 0.24(2) 1 d PGDU D 3
H02 H 0.2982 0.4411 -0.0502 0.088 Uiso 0.24(2) 1 calc PR D 3
C03 C 0.435(3) 0.4507(13) -0.0668(9) 0.084(10) Uani 0.24(2) 1 d PGDU D 3
H03 H 0.4146 0.4667 -0.1010 0.101 Uiso 0.24(2) 1 calc PR D 3
C04 C 0.535(3) 0.4426(14) -0.0471(10) 0.075(9) Uani 0.24(2) 1 d PGDU D 3
H04 H 0.5822 0.4530 -0.0677 0.089 Uiso 0.24(2) 1 calc PR D 3
C05 C 0.565(2) 0.4192(14) 0.0029(10) 0.068(8) Uani 0.24(2) 1 d PGDU D 3
H05 H 0.6334 0.4137 0.0164 0.081 Uiso 0.24(2) 1 calc PR D 3
C06 C 0.496(2) 0.4041(12) 0.0331(8) 0.048(6) Uani 0.24(2) 1 d PGDU D 3
C07 C 0.527(3) 0.384(3) 0.0866(15) 0.053(9) Uani 0.24(2) 1 d PDU D 3
N01 N 0.558(6) 0.369(5) 0.1286(19) 0.060(12) Uani 0.24(2) 1 d PDU D 3
Cl9 Cl 0.6545(15) 0.4168(13) 0.0141(12) 0.084(9) Uani 0.077(5) 1 d PDU E 4
Cl10 Cl 0.507(2) 0.381(3) 0.0853(15) 0.087(11) Uani 0.077(5) 1 d PDU E 4
C31 C 0.5285(16) 0.424(3) -0.0093(15) 0.057(11) Uani 0.077(5) 1 d PGDU E 4
C32 C 0.4625(16) 0.407(2) 0.0222(16) 0.067(12) Uani 0.077(5) 1 d PGDU E 4
C33 C 0.3621(16) 0.414(3) 0.004(2) 0.071(9) Uani 0.077(5) 1 d PGDU E 4
H33 H 0.3170 0.4028 0.0260 0.085 Uiso 0.077(5) 1 calc PR E 4
C34 C 0.3277(19) 0.438(3) -0.045(2) 0.071(12) Uani 0.077(5) 1 d PGDU E 4
H34 H 0.2591 0.4435 -0.0568 0.085 Uiso 0.077(5) 1 calc PR E 4
C35 C 0.394(3) 0.455(3) -0.0762(18) 0.069(12) Uani 0.077(5) 1 d PGDU E 4
H35 H 0.3701 0.4718 -0.1098 0.083 Uiso 0.077(5) 1 calc PR E 4
C36 C 0.494(2) 0.448(3) -0.0585(17) 0.062(10) Uani 0.077(5) 1 d PGDU E 4
H36 H 0.5391 0.4594 -0.0800 0.074 Uiso 0.077(5) 1 calc PR E 4
Cl1 Cl 0.3364(4) 0.3302(2) -0.10436(19) 0.0795(17) Uani 0.508(11) 1 d PDU F 1
Cl2 Cl 0.4159(4) 0.2100(3) -0.09326(14) 0.0667(18) Uani 0.508(11) 1 d PDU F 1
C11 C 0.2639(5) 0.2776(3) -0.08606(15) 0.041(2) Uani 0.508(11) 1 d PGDU F 1
C12 C 0.2990(5) 0.2238(3) -0.0816(2) 0.043(2) Uani 0.508(11) 1 d PGDU F 1
C13 C 0.2410(7) 0.1818(2) -0.0672(3) 0.049(2) Uani 0.508(11) 1 d PGDU F 1
H13 H 0.2650 0.1450 -0.0642 0.059 Uiso 0.508(11) 1 calc PR F 1
C14 C 0.1479(7) 0.1935(3) -0.0574(3) 0.062(3) Uani 0.508(11) 1 d PGDU F 1
H14 H 0.1083 0.1648 -0.0476 0.075 Uiso 0.508(11) 1 calc PR F 1
C15 C 0.1128(5) 0.2473(4) -0.0619(3) 0.049(2) Uani 0.508(11) 1 d PGDU F 1
H15 H 0.0491 0.2554 -0.0552 0.058 Uiso 0.508(11) 1 calc PR F 1
C16 C 0.1707(5) 0.2894(3) -0.0762(2) 0.051(2) Uani 0.508(11) 1 d PGDU F 1
H16 H 0.1467 0.3262 -0.0793 0.062 Uiso 0.508(11) 1 calc PR F 1
Cl3 Cl 0.3391(18) 0.3465(8) -0.1111(7) 0.151(9) Uani 0.193(12) 1 d PDU G 2
Cl4 Cl 0.4482(14) 0.2339(11) -0.1013(7) 0.112(6) Uani 0.193(12) 1 d PDU G 2
C21 C 0.2834(14) 0.2884(8) -0.0899(6) 0.078(6) Uani 0.193(12) 1 d PGDU G 2
C22 C 0.3308(14) 0.2377(8) -0.0873(6) 0.090(7) Uani 0.193(12) 1 d PGDU G 2
C23 C 0.2840(19) 0.1906(8) -0.0737(6) 0.099(8) Uani 0.193(12) 1 d PGDU G 2
H23 H 0.3163 0.1559 -0.0720 0.119 Uiso 0.193(12) 1 calc PR G 2
C24 C 0.1898(19) 0.1942(11) -0.0626(6) 0.102(9) Uani 0.193(12) 1 d PGDU G 2
H24 H 0.1578 0.1621 -0.0533 0.122 Uiso 0.193(12) 1 calc PR G 2
C25 C 0.1424(15) 0.2449(13) -0.0651(6) 0.081(6) Uani 0.193(12) 1 d PGDU G 2
H25 H 0.0780 0.2474 -0.0575 0.097 Uiso 0.193(12) 1 calc PR G 2
C26 C 0.1892(14) 0.2920(11) -0.0788(6) 0.085(7) Uani 0.193(12) 1 d PGDU G 2
H26 H 0.1568 0.3267 -0.0805 0.101 Uiso 0.193(12) 1 calc PR G 2
Cl5 Cl 0.2345(19) 0.3545(8) -0.0944(8) 0.153(9) Uani 0.131(6) 1 d PDU H 3
Cl6 Cl 0.4088(15) 0.2759(13) -0.1016(8) 0.184(11) Uani 0.131(6) 1 d PDU H 3
C51 C 0.2245(15) 0.2843(8) -0.0819(6) 0.122(11) Uani 0.131(6) 1 d PGDU H 3
C52 C 0.3021(17) 0.2491(9) -0.0855(6) 0.114(9) Uani 0.131(6) 1 d PGDU H 3
C53 C 0.295(2) 0.1932(8) -0.0751(7) 0.116(9) Uani 0.131(6) 1 d PGDU H 3
H53 H 0.3477 0.1692 -0.0776 0.140 Uiso 0.131(6) 1 calc PR H 3
C54 C 0.210(3) 0.1725(9) -0.0611(7) 0.106(11) Uani 0.131(6) 1 d PGDU H 3
H54 H 0.2045 0.1343 -0.0540 0.127 Uiso 0.131(6) 1 calc PR H 3
C55 C 0.132(2) 0.2077(13) -0.0575(7) 0.096(9) Uani 0.131(6) 1 d PGDU H 3
H55 H 0.0738 0.1935 -0.0479 0.115 Uiso 0.131(6) 1 calc PR H 3
C56 C 0.1394(16) 0.2636(12) -0.0679(6) 0.098(8) Uani 0.131(6) 1 d PGDU H 3
H56 H 0.0864 0.2877 -0.0654 0.117 Uiso 0.131(6) 1 calc PR H 3
Cl11 Cl 0.1877(12) 0.3305(7) -0.0822(6) 0.096(7) Uani 0.120(6) 1 d PDU I 4
Cl12 Cl 0.1640(15) 0.2052(8) -0.0621(7) 0.114(8) Uani 0.120(6) 1 d PDU I 4
C81 C 0.2816(11) 0.2849(6) -0.0894(6) 0.060(7) Uani 0.120(6) 1 d PGDU I 4
C82 C 0.2721(13) 0.2291(6) -0.0789(6) 0.071(8) Uani 0.120(6) 1 d PGDU I 4
C83 C 0.3485(16) 0.1930(7) -0.0823(6) 0.074(9) Uani 0.120(6) 1 d PGDU I 4
H83 H 0.3421 0.1549 -0.0752 0.089 Uiso 0.120(6) 1 calc PR I 4
C84 C 0.4345(14) 0.2126(11) -0.0962(6) 0.069(11) Uani 0.120(6) 1 d PGDU I 4
H84 H 0.4868 0.1880 -0.0985 0.083 Uiso 0.120(6) 1 calc PR I 4
C85 C 0.4440(11) 0.2684(12) -0.1067(6) 0.057(9) Uani 0.120(6) 1 d PGDU I 4
H85 H 0.5027 0.2818 -0.1161 0.068 Uiso 0.120(6) 1 calc PR I 4
C86 C 0.3675(12) 0.3045(9) -0.1033(6) 0.072(9) Uani 0.120(6) 1 d PGDU I 4
H86 H 0.3740 0.3426 -0.1104 0.087 Uiso 0.120(6) 1 calc PR I 4
Cl7 Cl 0.430(4) 0.310(2) -0.1122(10) 0.142(16) Uani 0.048(5) 1 d PDU J 5
Cl8 Cl 0.411(4) 0.186(2) -0.0888(11) 0.126(16) Uani 0.048(5) 1 d PDU J 5
C61 C 0.323(3) 0.285(2) -0.0948(8) 0.096(13) Uani 0.048(5) 1 d PGDU J 5
C62 C 0.315(3) 0.230(2) -0.0840(8) 0.079(9) Uani 0.048(5) 1 d PGDU J 5
C63 C 0.229(4) 0.209(3) -0.0697(8) 0.081(12) Uani 0.048(5) 1 d PGDU J 5
H63 H 0.2235 0.1714 -0.0624 0.097 Uiso 0.048(5) 1 calc PR J 5
C64 C 0.152(3) 0.245(4) -0.0663(9) 0.082(9) Uani 0.048(5) 1 d PGDU J 5
H64 H 0.0938 0.2315 -0.0566 0.098 Uiso 0.048(5) 1 calc PR J 5
C65 C 0.160(3) 0.301(4) -0.0771(10) 0.081(9) Uani 0.048(5) 1 d PGDU J 5
H65 H 0.1078 0.3253 -0.0748 0.097 Uiso 0.048(5) 1 calc PR J 5
C66 C 0.246(4) 0.321(3) -0.0913(9) 0.097(13) Uani 0.048(5) 1 d PGDU J 5
H66 H 0.2515 0.3591 -0.0987 0.116 Uiso 0.048(5) 1 calc PRDU J 5
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'
Cl Cl 0.1484 0.1585 '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_3
N101 Zn1 N103 163.71(14) .
N101 Zn1 N104 88.41(14) .
N103 Zn1 N104 90.04(13) .
N101 Zn1 N102 89.61(14) .
N103 Zn1 N102 88.21(13) .
N104 Zn1 N102 166.78(13) .
N101 Zn1 N201 94.89(13) .
N103 Zn1 N201 101.39(13) .
N104 Zn1 N201 98.01(13) .
N102 Zn1 N201 95.18(13) .
C104 N101 C101 105.8(3) .
C104 N101 Zn1 126.0(3) .
C101 N101 Zn1 127.4(3) .
C106 N102 C109 106.7(3) .
C106 N102 Zn1 125.9(3) .
C109 N102 Zn1 126.9(3) .
C111 N103 C114 106.8(3) .
C111 N103 Zn1 127.2(3) .
C114 N103 Zn1 126.0(3) .
C116 N104 C119 106.3(3) .
C116 N104 Zn1 126.0(3) .
C119 N104 Zn1 127.0(3) .
C124 O101 C145 116.0(5) .
C130 O102 C146 117.1(4) .
C136 O103 C147 117.5(4) .
C142 O104 C148 117.8(4) .
N101 C101 C120 125.0(4) .
N101 C101 C102 109.7(4) .
C120 C101 C102 125.3(4) .
C103 C102 C101 107.0(4) .
C103 C102 H102 126.5 .
C101 C102 H102 126.5 .
C102 C103 C104 107.5(4) .
C102 C103 H103 126.3 .
C104 C103 H103 126.3 .
N101 C104 C105 125.7(4) .
N101 C104 C103 109.9(4) .
C105 C104 C103 124.3(4) .
C106 C105 C104 125.7(4) .
C106 C105 C127 119.6(4) .
C104 C105 C127 114.7(4) .
N102 C106 C105 125.7(4) .
N102 C106 C107 110.0(4) .
C105 C106 C107 124.2(4) .
C108 C107 C106 106.9(4) .
C108 C107 H107 126.6 .
C106 C107 H107 126.6 .
C107 C108 C109 107.7(4) .
C107 C108 H108 126.1 .
C109 C108 H108 126.1 .
N102 C109 C110 126.1(4) .
N102 C109 C108 108.7(4) .
C110 C109 C108 125.1(4) .
C109 C110 C111 124.7(4) .
C109 C110 C133 116.6(4) .
C111 C110 C133 118.5(4) .
N103 C111 C110 126.3(4) .
N103 C111 C112 109.4(4) .
C110 C111 C112 124.2(4) .
C113 C112 C111 106.8(4) .
C113 C112 H112 126.6 .
C111 C112 H112 126.6 .
C112 C113 C114 107.8(4) .
C112 C113 H113 126.1 .
C114 C113 H113 126.1 .
N103 C114 C115 125.7(4) .
N103 C114 C113 109.1(4) .
C115 C114 C113 125.1(4) .
C116 C115 C114 126.2(4) .
C116 C115 C139 117.9(4) .
C114 C115 C139 115.6(4) .
N104 C116 C115 125.6(4) .
N104 C116 C117 109.8(4) .
C115 C116 C117 124.6(4) .
C118 C117 C116 107.4(4) .
C118 C117 H117 126.3 .
C116 C117 H117 126.3 .
C117 C118 C119 107.2(4) .
C117 C118 H118 126.4 .
C119 C118 H118 126.4 .
N104 C119 C120 125.4(4) .
N104 C119 C118 109.3(4) .
C120 C119 C118 125.2(4) .
C119 C120 C101 125.2(4) .
C119 C120 C121 119.5(4) .
C101 C120 C121 115.3(4) .
C126 C121 C122 117.0(4) .
C126 C121 C120 121.6(4) .
C122 C121 C120 121.3(4) .
C123 C122 C121 121.0(4) .
C123 C122 H122 119.5 .
C121 C122 H122 119.5 .
C122 C123 C124 120.3(5) .
C122 C123 H123 119.8 .
C124 C123 H123 119.8 .
C125 C124 O101 125.3(5) .
C125 C124 C123 119.2(5) .
O101 C124 C123 115.5(5) .
C124 C125 C126 120.2(5) .
C124 C125 H125 119.9 .
C126 C125 H125 119.9 .
C121 C126 C125 122.0(4) .
C121 C126 H126 119.0 .
C125 C126 H126 119.0 .
C132 C127 C128 117.4(4) .
C132 C127 C105 121.3(4) .
C128 C127 C105 120.9(4) .
C129 C128 C127 121.0(5) .
C129 C128 H128 119.5 .
C127 C128 H128 119.5 .
C128 C129 C130 120.2(5) .
C128 C129 H129 119.9 .
C130 C129 H129 119.9 .
O102 C130 C131 125.3(4) .
O102 C130 C129 115.4(4) .
C131 C130 C129 119.2(4) .
C130 C131 C132 120.1(5) .
C130 C131 H131 120.0 .
C132 C131 H131 120.0 .
C131 C132 C127 121.7(4) .
C131 C132 H132 119.1 .
C127 C132 H132 119.1 .
C134 C133 C138 117.9(4) .
C134 C133 C110 120.3(4) .
C138 C133 C110 121.7(4) .
C135 C134 C133 121.5(5) .
C135 C134 H134 119.3 .
C133 C134 H134 119.3 .
C136 C135 C134 119.4(5) .
C136 C135 H135 120.3 .
C134 C135 H135 120.3 .
O103 C136 C135 124.3(4) .
O103 C136 C137 115.7(4) .
C135 C136 C137 120.0(4) .
C138 C137 C136 120.1(5) .
C138 C137 H137 120.0 .
C136 C137 H137 120.0 .
C137 C138 C133 121.1(5) .
C137 C138 H138 119.5 .
C133 C138 H138 119.5 .
C140 C139 C144 117.3(4) .
C140 C139 C115 120.0(4) .
C144 C139 C115 122.6(4) .
C139 C140 C141 121.5(5) .
C139 C140 H140 119.2 .
C141 C140 H140 119.2 .
C142 C141 C140 119.7(5) .
C142 C141 H141 120.1 .
C140 C141 H141 120.1 .
C141 C142 O104 124.2(5) .
C141 C142 C143 119.3(4) .
O104 C142 C143 116.5(4) .
C144 C143 C142 120.4(5) .
C144 C143 H143 119.8 .
C142 C143 H143 119.8 .
C143 C144 C139 121.7(5) .
C143 C144 H144 119.2 .
C139 C144 H144 119.2 .
O101 C145 H14A 109.5 .
O101 C145 H14B 109.5 .
H14A C145 H14B 109.5 .
O101 C145 H14C 109.5 .
H14A C145 H14C 109.5 .
H14B C145 H14C 109.5 .
O102 C146 H14D 109.5 .
O102 C146 H14E 109.5 .
H14D C146 H14E 109.5 .
O102 C146 H14F 109.5 .
H14D C146 H14F 109.5 .
H14E C146 H14F 109.5 .
O103 C147 H14G 109.5 .
O103 C147 H14H 109.5 .
H14G C147 H14H 109.5 .
O103 C147 H14I 109.5 .
H14G C147 H14I 109.5 .
H14H C147 H14I 109.5 .
O104 C148 H14J 109.5 .
O104 C148 H14K 109.5 .
H14J C148 H14K 109.5 .
O104 C148 H14L 109.5 .
H14J C148 H14L 109.5 .
H14K C148 H14L 109.5 .
C203 N201 C201 109.9(4) .
C203 N201 C202 108.8(4) .
C201 N201 C202 105.4(4) .
C203 N201 Zn1 113.5(3) .
C201 N201 Zn1 109.2(3) .
C202 N201 Zn1 109.7(3) .
C206 N202 C205 110.2(4) .
C206 N202 C207 110.5(4) .
C205 N202 C207 109.9(4) .
C206 N202 C204 109.0(4) .
C205 N202 C204 107.7(4) .
C207 N202 C204 109.5(4) .
N201 C201 C204 112.5(4) .
N201 C201 H20A 109.1 .
C204 C201 H20A 109.1 .
N201 C201 H20B 109.1 .
C204 C201 H20B 109.1 .
H20A C201 H20B 107.8 .
N201 C202 C205 111.2(4) .
N201 C202 H20C 109.4 .
C205 C202 H20C 109.4 .
N201 C202 H20D 109.4 .
C205 C202 H20D 109.4 .
H20C C202 H20D 108.0 .
N201 C203 C206 111.7(5) .
N201 C203 H20E 109.3 .
C206 C203 H20E 109.3 .
N201 C203 H20F 109.3 .
C206 C203 H20F 109.3 .
H20E C203 H20F 107.9 .
N202 C204 C201 107.9(4) .
N202 C204 H20G 110.1 .
C201 C204 H20G 110.1 .
N202 C204 H20H 110.1 .
C201 C204 H20H 110.1 .
H20G C204 H20H 108.4 .
N202 C205 C202 109.0(4) .
N202 C205 H20I 109.9 .
C202 C205 H20I 109.9 .
N202 C205 H20J 109.9 .
C202 C205 H20J 109.9 .
H20I C205 H20J 108.3 .
N202 C206 C203 109.5(4) .
N202 C206 H20K 109.8 .
C203 C206 H20K 109.8 .
N202 C206 H20L 109.8 .
C203 C206 H20L 109.8 .
H20K C206 H20L 108.2 .
N202 C207 H20M 109.5 .
N202 C207 H20N 109.5 .
H20M C207 H20N 109.5 .
N202 C207 H20O 109.5 .
H20M C207 H20O 109.5 .
H20N C207 H20O 109.5 .
C214 C211 H21A 109.7 .
C214 C211 H21B 109.7 .
H21A C211 H21B 108.2 .
C215 C212 H21C 108.9 .
C215 C212 H21D 108.9 .
H21C C212 H21D 107.7 .
C216 C213 H21E 110.0 .
C216 C213 H21F 110.0 .
H21E C213 H21F 108.4 .
C211 C214 H21G 110.0 .
C211 C214 H21H 110.0 .
H21G C214 H21H 108.4 .
C212 C215 H21I 109.8 .
C212 C215 H21J 109.8 .
H21I C215 H21J 108.2 .
C213 C216 H21K 109.4 .
C213 C216 H21L 109.4 .
H21K C216 H21L 108.0 .
C302 C301 C305 100.8(4) .
C302 C301 C306 117.1(4) .
C305 C301 C306 115.8(4) .
C302 C301 C306 117.2(4) 3
C305 C301 C306 117.6(4) 3
C306 C301 C306 89.4(4) 3
C311 C302 C303 119.8(5) .
C311 C302 C301 122.4(5) .
C303 C302 C301 110.4(5) .
C316 C303 C302 121.4(5) .
C316 C303 C304 119.7(5) .
C302 C303 C304 108.1(5) .
C321 C304 C305 121.1(5) .
C321 C304 C303 119.4(5) .
C305 C304 C303 108.4(5) .
C326 C305 C304 119.6(5) .
C326 C305 C301 121.5(5) .
C304 C305 C301 110.5(4) .
C307 C306 C310 101.4(4) .
C307 C306 C301 117.0(4) .
C310 C306 C301 115.4(4) .
C307 C306 C301 117.3(4) 3
C310 C306 C301 116.0(4) 3
C301 C306 C301 90.6(4) 3
C330 C307 C308 119.2(5) .
C330 C307 C306 122.0(5) .
C308 C307 C306 110.1(4) .
C349 C308 C309 119.9(5) .
C349 C308 C307 120.6(5) .
C309 C308 C307 108.8(4) .
C353 C309 C308 120.8(5) .
C353 C309 C310 120.9(5) .
C308 C309 C310 108.6(4) .
C312 C310 C309 119.9(5) .
C312 C310 C306 122.0(5) .
C309 C310 C306 109.5(4) .
C302 C311 C315 120.9(5) .
C302 C311 C312 119.9(4) .
C315 C311 C312 107.1(5) .
C310 C312 C313 119.8(5) .
C310 C312 C311 121.8(5) .
C313 C312 C311 107.1(5) .
C354 C313 C314 121.4(5) .
C354 C313 C312 119.0(5) .
C314 C313 C312 108.2(5) .
C358 C314 C313 119.3(5) .
C358 C314 C315 119.4(5) .
C313 C314 C315 109.5(5) .
C317 C315 C314 120.9(5) .
C317 C315 C311 119.7(5) .
C314 C315 C311 108.1(5) .
C303 C316 C317 118.4(5) .
C303 C316 C320 120.9(5) .
C317 C316 C320 107.9(5) .
C315 C317 C318 119.5(6) .
C315 C317 C316 119.7(5) .
C318 C317 C316 108.5(5) .
C359 C318 C317 119.8(6) .
C359 C318 C319 120.7(5) .
C317 C318 C319 107.2(5) .
C338 C319 C320 119.9(6) .
C338 C319 C318 119.6(6) .
C320 C319 C318 108.3(5) .
C322 C320 C319 120.9(5) .
C322 C320 C316 118.5(5) .
C319 C320 C316 108.2(5) .
C304 C321 C325 119.4(5) .
C304 C321 C322 120.5(5) .
C325 C321 C322 108.4(5) .
C320 C322 C321 121.0(5) .
C320 C322 C323 119.4(5) .
C321 C322 C323 107.8(5) .
C339 C323 C324 119.1(5) .
C339 C323 C322 120.2(5) .
C324 C323 C322 107.9(5) .
C343 C324 C323 121.1(5) .
C343 C324 C325 119.6(5) .
C323 C324 C325 108.1(5) .
C327 C325 C321 119.4(5) .
C327 C325 C324 119.9(5) .
C321 C325 C324 107.9(5) .
C305 C326 C327 120.1(5) .
C305 C326 C330 121.0(5) .
C327 C326 C330 107.4(4) .
C325 C327 C328 119.9(5) .
C325 C327 C326 120.3(5) .
C328 C327 C326 108.5(5) .
C344 C328 C327 120.7(5) .
C344 C328 C329 119.0(5) .
C327 C328 C329 108.9(5) .
C348 C329 C328 121.1(5) .
C348 C329 C330 119.5(5) .
C328 C329 C330 108.2(5) .
C307 C330 C329 120.7(5) .
C307 C330 C326 121.5(4) .
C329 C330 C326 107.0(4) .
C336 C331 C335 120.2(5) .
C336 C331 C332 120.8(5) .
C335 C331 C332 107.0(5) .
C341 C332 C333 120.5(5) .
C341 C332 C331 119.8(5) .
C333 C332 C331 108.0(5) .
C346 C333 C334 119.9(5) .
C346 C333 C332 119.7(5) .
C334 C333 C332 108.9(5) .
C351 C334 C333 120.1(5) .
C351 C334 C335 119.5(5) .
C333 C334 C335 107.5(5) .
C356 C335 C331 119.8(5) .
C356 C335 C334 120.1(5) .
C331 C335 C334 108.6(5) .
C331 C336 C337 121.4(5) .
C331 C336 C340 119.6(5) .
C337 C336 C340 107.0(5) .
C360 C337 C336 118.3(5) .
C360 C337 C338 122.0(5) .
C336 C337 C338 108.0(5) .
C319 C338 C339 120.1(6) .
C319 C338 C337 118.8(6) .
C339 C338 C337 109.5(5) .
C323 C339 C338 119.4(5) .
C323 C339 C340 119.8(5) .
C338 C339 C340 107.2(5) .
C342 C340 C339 120.8(5) .
C342 C340 C336 118.3(5) .
C339 C340 C336 108.3(5) .
C332 C341 C345 119.6(5) .
C332 C341 C342 120.2(5) .
C345 C341 C342 108.3(5) .
C340 C342 C341 121.2(5) .
C340 C342 C343 119.3(5) .
C341 C342 C343 107.1(4) .
C324 C343 C344 119.7(5) .
C324 C343 C342 119.9(5) .
C344 C343 C342 107.9(5) .
C328 C344 C343 120.2(5) .
C328 C344 C345 120.2(5) .
C343 C344 C345 108.3(4) .
C347 C345 C341 120.8(5) .
C347 C345 C344 119.4(5) .
C341 C345 C344 108.4(5) .
C333 C346 C350 120.0(5) .
C333 C346 C347 119.3(5) .
C350 C346 C347 108.2(4) .
C345 C347 C348 120.6(5) .
C345 C347 C346 120.1(5) .
C348 C347 C346 107.9(5) .
C329 C348 C349 120.1(5) .
C329 C348 C347 119.7(5) .
C349 C348 C347 107.9(5) .
C308 C349 C348 119.8(5) .
C308 C349 C350 119.6(5) .
C348 C349 C350 108.5(5) .
C352 C350 C346 119.7(5) .
C352 C350 C349 120.6(5) .
C346 C350 C349 107.6(5) .
C334 C351 C352 120.0(5) .
C334 C351 C355 120.5(5) .
C352 C351 C355 107.5(5) .
C350 C352 C353 120.1(5) .
C350 C352 C351 120.3(5) .
C353 C352 C351 107.5(5) .
C309 C353 C354 118.5(5) .
C309 C353 C352 118.9(5) .
C354 C353 C352 109.8(5) .
C313 C354 C353 121.8(5) .
C313 C354 C355 119.5(5) .
C353 C354 C355 107.0(5) .
C357 C355 C351 120.1(5) .
C357 C355 C354 119.9(5) .
C351 C355 C354 108.2(5) .
C335 C356 C360 120.1(5) .
C335 C356 C357 119.5(5) .
C360 C356 C357 107.9(5) .
C355 C357 C358 121.0(5) .
C355 C357 C356 120.3(5) .
C358 C357 C356 107.9(5) .
C314 C358 C359 119.9(5) .
C314 C358 C357 118.9(5) .
C359 C358 C357 108.6(5) .
C318 C359 C358 120.5(5) .
C318 C359 C360 119.9(6) .
C358 C359 C360 107.7(5) .
C337 C360 C356 120.3(5) .
C337 C360 C359 118.9(6) .
C356 C360 C359 107.9(5) .
C72 C71 C76 120.0 .
C72 C71 H71 120.0 .
C76 C71 H71 120.0 .
C73 C72 C71 120.0 .
C73 C72 H72 120.0 .
C71 C72 H72 120.0 .
C72 C73 C74 120.0 .
C72 C73 H73 120.0 .
C74 C73 H73 120.0 .
C75 C74 C73 120.0 .
C75 C74 H74 120.0 .
C73 C74 H74 120.0 .
C74 C75 C76 120.0 .
C74 C75 H75 120.0 .
C76 C75 H75 120.0 .
C75 C76 C71 120.0 .
C75 C76 C77 120.6(8) .
C71 C76 C77 119.4(8) .
N71 C77 C76 179(4) .
C42 C41 C46 120.0 .
C42 C41 H41 120.0 .
C46 C41 H41 120.0 .
C41 C42 C43 120.0 .
C41 C42 H42 120.0 .
C43 C42 H42 120.0 .
C42 C43 C44 120.0 .
C42 C43 H43 120.0 .
C44 C43 H43 120.0 .
C45 C44 C43 120.0 .
C45 C44 H44 120.0 .
C43 C44 H44 120.0 .
C46 C45 C44 120.0 .
C46 C45 H45 120.0 .
C44 C45 H45 120.0 .
C45 C46 C41 120.0 .
C45 C46 C47 120.6(8) .
C41 C46 C47 119.4(8) .
N41 C47 C46 176(4) .
C02 C01 C06 120.0 .
C02 C01 H01 120.0 .
C06 C01 H01 120.0 .
C01 C02 C03 120.0 .
C01 C02 H02 120.0 .
C03 C02 H02 120.0 .
C02 C03 C04 120.0 .
C02 C03 H03 120.0 .
C04 C03 H03 120.0 .
C05 C04 C03 120.0 .
C05 C04 H04 120.0 .
C03 C04 H04 120.0 .
C06 C05 C04 120.0 .
C06 C05 H05 120.0 .
C04 C05 H05 120.0 .
C05 C06 C01 120.0 .
C05 C06 C07 120.5(8) .
C01 C06 C07 119.3(8) .
N01 C07 C06 175(4) .
C32 C31 C36 120.0 .
C32 C31 Cl9 119.9(5) .
C36 C31 Cl9 120.1(5) .
C31 C32 C33 120.0 .
C31 C32 Cl10 119.3(5) .
C33 C32 Cl10 120.5(5) .
C34 C33 C32 120.0 .
C34 C33 H33 120.0 .
C32 C33 H33 120.0 .
C33 C34 C35 120.0 .
C33 C34 H34 120.0 .
C35 C34 H34 120.0 .
C34 C35 C36 120.0 .
C34 C35 H35 120.0 .
C36 C35 H35 120.0 .
C35 C36 C31 120.0 .
C35 C36 H36 120.0 .
C31 C36 H36 120.0 .
C12 C11 C16 120.0 .
C12 C11 Cl1 119.9(4) .
C16 C11 Cl1 120.1(4) .
C13 C12 C11 120.0 .
C13 C12 Cl2 120.6(5) .
C11 C12 Cl2 119.4(5) .
C14 C13 C12 120.0 .
C14 C13 H13 120.0 .
C12 C13 H13 120.0 .
C15 C14 C13 120.0 .
C15 C14 H14 120.0 .
C13 C14 H14 120.0 .
C14 C15 C16 120.0 .
C14 C15 H15 120.0 .
C16 C15 H15 120.0 .
C15 C16 C11 120.0 .
C15 C16 H16 120.0 .
C11 C16 H16 120.0 .
C22 C21 C26 120.0 .
C22 C21 Cl3 119.8(4) .
C26 C21 Cl3 120.1(4) .
C21 C22 C23 120.0 .
C21 C22 Cl4 119.4(5) .
C23 C22 Cl4 120.6(5) .
C24 C23 C22 120.0 .
C24 C23 H23 120.0 .
C22 C23 H23 120.0 .
C23 C24 C25 120.0 .
C23 C24 H24 120.0 .
C25 C24 H24 120.0 .
C26 C25 C24 120.0 .
C26 C25 H25 120.0 .
C24 C25 H25 120.0 .
C25 C26 C21 120.0 .
C25 C26 H26 120.0 .
C21 C26 H26 120.0 .
C52 C51 C56 120.0 .
C52 C51 Cl5 119.9(4) .
C56 C51 Cl5 120.1(4) .
C53 C52 C51 120.0 .
C53 C52 Cl6 120.6(5) .
C51 C52 Cl6 119.4(5) .
C54 C53 C52 120.0 .
C54 C53 H53 120.0 .
C52 C53 H53 120.0 .
C55 C54 C53 120.0 .
C55 C54 H54 120.0 .
C53 C54 H54 120.0 .
C54 C55 C56 120.0 .
C54 C55 H55 120.0 .
C56 C55 H55 120.0 .
C55 C56 C51 120.0 .
C55 C56 H56 120.0 .
C51 C56 H56 120.0 .
C82 C81 C86 120.0 .
C82 C81 Cl11 119.8(4) .
C86 C81 Cl11 120.1(4) .
C81 C82 C83 120.0 .
C81 C82 Cl12 119.4(5) .
C83 C82 Cl12 120.6(5) .
C82 C83 C84 120.0 .
C82 C83 H83 120.0 .
C84 C83 H83 120.0 .
C83 C84 C85 120.0 .
C83 C84 H84 120.0 .
C85 C84 H84 120.0 .
C86 C85 C84 120.0 .
C86 C85 H85 120.0 .
C84 C85 H85 120.0 .
C85 C86 C81 120.0 .
C85 C86 H86 120.0 .
C81 C86 H86 120.0 .
C62 C61 C66 120.0 .
C62 C61 Cl7 119.9(4) .
C66 C61 Cl7 120.1(4) .
C63 C62 C61 120.0 .
C63 C62 Cl8 120.6(5) .
C61 C62 Cl8 119.4(5) .
C64 C63 C62 120.0 .
C64 C63 H63 120.0 .
C62 C63 H63 120.0 .
C63 C64 C65 120.0 .
C63 C64 H64 120.0 .
C65 C64 H64 120.0 .
C66 C65 C64 120.0 .
C66 C65 H65 120.0 .
C64 C65 H65 120.0 .
C65 C66 C61 120.0 .
C65 C66 H66 120.0 .
C61 C66 H66 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.044(3) .
Zn1 N103 2.057(3) .
Zn1 N104 2.074(3) .
Zn1 N102 2.084(3) .
Zn1 N201 2.280(4) .
N101 C104 1.371(5) .
N101 C101 1.378(5) .
N102 C106 1.368(5) .
N102 C109 1.371(5) .
N103 C111 1.368(5) .
N103 C114 1.373(5) .
N104 C116 1.370(5) .
N104 C119 1.385(5) .
O101 C124 1.372(6) .
O101 C145 1.435(8) .
O102 C130 1.368(6) .
O102 C146 1.415(6) .
O103 C136 1.372(6) .
O103 C147 1.422(6) .
O104 C142 1.366(5) .
O104 C148 1.415(7) .
C101 C120 1.415(6) .
C101 C102 1.442(6) .
C102 C103 1.339(6) .
C102 H102 0.9500 .
C103 C104 1.436(6) .
C103 H103 0.9500 .
C104 C105 1.409(6) .
C105 C106 1.392(6) .
C105 C127 1.489(6) .
C106 C107 1.434(6) .
C107 C108 1.340(6) .
C107 H107 0.9500 .
C108 C109 1.450(6) .
C108 H108 0.9500 .
C109 C110 1.388(6) .
C110 C111 1.400(6) .
C110 C133 1.504(6) .
C111 C112 1.449(6) .
C112 C113 1.340(7) .
C112 H112 0.9500 .
C113 C114 1.440(6) .
C113 H113 0.9500 .
C114 C115 1.405(6) .
C115 C116 1.396(6) .
C115 C139 1.496(6) .
C116 C117 1.436(6) .
C117 C118 1.348(6) .
C117 H117 0.9500 .
C118 C119 1.440(6) .
C118 H118 0.9500 .
C119 C120 1.387(6) .
C120 C121 1.487(6) .
C121 C126 1.374(6) .
C121 C122 1.412(6) .
C122 C123 1.373(7) .
C122 H122 0.9500 .
C123 C124 1.397(7) .
C123 H123 0.9500 .
C124 C125 1.364(7) .
C125 C126 1.390(7) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C127 C132 1.377(6) .
C127 C128 1.396(6) .
C128 C129 1.373(6) .
C128 H128 0.9500 .
C129 C130 1.383(7) .
C129 H129 0.9500 .
C130 C131 1.374(7) .
C131 C132 1.376(6) .
C131 H131 0.9500 .
C132 H132 0.9500 .
C133 C134 1.390(6) .
C133 C138 1.393(6) .
C134 C135 1.387(6) .
C134 H134 0.9500 .
C135 C136 1.381(7) .
C135 H135 0.9500 .
C136 C137 1.386(7) .
C137 C138 1.379(7) .
C137 H137 0.9500 .
C138 H138 0.9500 .
C139 C140 1.373(6) .
C139 C144 1.380(6) .
C140 C141 1.392(7) .
C140 H140 0.9500 .
C141 C142 1.365(7) .
C141 H141 0.9500 .
C142 C143 1.373(7) .
C143 C144 1.368(7) .
C143 H143 0.9500 .
C144 H144 0.9500 .
C145 H14A 0.9800 .
C145 H14B 0.9800 .
C145 H14C 0.9800 .
C146 H14D 0.9800 .
C146 H14E 0.9800 .
C146 H14F 0.9800 .
C147 H14G 0.9800 .
C147 H14H 0.9800 .
C147 H14I 0.9800 .
C148 H14J 0.9800 .
C148 H14K 0.9800 .
C148 H14L 0.9800 .
N201 C203 1.444(6) .
N201 C201 1.472(6) .
N201 C202 1.499(6) .
N202 C206 1.447(7) .
N202 C205 1.504(7) .
N202 C207 1.512(7) .
N202 C204 1.528(7) .
C201 C204 1.529(8) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 C205 1.527(8) .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C206 1.541(8) .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 H20G 0.9900 .
C204 H20H 0.9900 .
C205 H20I 0.9900 .
C205 H20J 0.9900 .
C206 H20K 0.9900 .
C206 H20L 0.9900 .
C207 H20M 0.9800 .
C207 H20N 0.9800 .
C207 H20O 0.9800 .
C211 C214 1.542(18) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 C215 1.508(18) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
C213 C216 1.556(18) .
C213 H21E 0.9900 .
C213 H21F 0.9900 .
C214 H21G 0.9900 .
C214 H21H 0.9900 .
C215 H21I 0.9900 .
C215 H21J 0.9900 .
C216 H21K 0.9900 .
C216 H21L 0.9900 .
C301 C302 1.523(7) .
C301 C305 1.535(7) .
C301 C306 1.537(7) .
C301 C306 1.608(6) 3
C302 C311 1.359(7) .
C302 C303 1.439(8) .
C303 C316 1.393(7) .
C303 C304 1.458(8) .
C304 C321 1.395(7) .
C304 C305 1.424(7) .
C305 C326 1.375(7) .
C306 C307 1.502(7) .
C306 C310 1.527(7) .
C306 C301 1.608(6) 3
C307 C330 1.369(7) .
C307 C308 1.430(7) .
C308 C349 1.385(7) .
C308 C309 1.429(7) .
C309 C353 1.401(7) .
C309 C310 1.429(7) .
C310 C312 1.368(7) .
C311 C315 1.450(7) .
C311 C312 1.489(8) .
C312 C313 1.460(7) .
C313 C354 1.380(8) .
C313 C314 1.426(8) .
C314 C358 1.422(7) .
C314 C315 1.444(8) .
C315 C317 1.397(8) .
C316 C317 1.464(8) .
C316 C320 1.467(8) .
C317 C318 1.460(8) .
C318 C359 1.404(9) .
C318 C319 1.484(9) .
C319 C338 1.405(8) .
C319 C320 1.449(8) .
C320 C322 1.388(8) .
C321 C325 1.433(8) .
C321 C322 1.445(8) .
C322 C323 1.461(8) .
C323 C339 1.417(8) .
C323 C324 1.431(8) .
C324 C343 1.397(7) .
C324 C325 1.463(7) .
C325 C327 1.392(8) .
C326 C327 1.442(7) .
C326 C330 1.465(7) .
C327 C328 1.422(7) .
C328 C344 1.401(7) .
C328 C329 1.431(8) .
C329 C348 1.375(7) .
C329 C330 1.449(7) .
C331 C336 1.364(7) .
C331 C335 1.449(7) .
C331 C332 1.457(7) .
C332 C341 1.372(7) .
C332 C333 1.444(7) .
C333 C346 1.395(7) .
C333 C334 1.430(7) .
C334 C351 1.378(7) .
C334 C335 1.453(8) .
C335 C356 1.386(7) .
C336 C337 1.448(7) .
C336 C340 1.500(8) .
C337 C360 1.409(8) .
C337 C338 1.469(8) .
C338 C339 1.448(8) .
C339 C340 1.460(8) .
C340 C342 1.373(7) .
C341 C345 1.433(7) .
C341 C342 1.452(7) .
C342 C343 1.471(7) .
C343 C344 1.432(7) .
C344 C345 1.449(7) .
C345 C347 1.377(7) .
C346 C350 1.433(7) .
C346 C347 1.440(7) .
C347 C348 1.439(7) .
C348 C349 1.428(7) .
C349 C350 1.440(7) .
C350 C352 1.381(7) .
C351 C352 1.440(8) .
C351 C355 1.445(8) .
C352 C353 1.439(7) .
C353 C354 1.413(8) .
C354 C355 1.457(7) .
C355 C357 1.367(8) .
C356 C360 1.443(8) .
C356 C357 1.454(7) .
C357 C358 1.448(8) .
C358 C359 1.436(8) .
C359 C360 1.466(8) .
C71 C72 1.3900 .
C71 C76 1.3900 .
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 C75 1.3900 .
C74 H74 0.9500 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 C77 1.437(12) .
C77 N71 1.140(17) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.437(12) .
C47 N41 1.140(18) .
C01 C02 1.3900 .
C01 C06 1.3900 .
C01 H01 0.9500 .
C02 C03 1.3900 .
C02 H02 0.9500 .
C03 C04 1.3900 .
C03 H03 0.9500 .
C04 C05 1.3900 .
C04 H04 0.9500 .
C05 C06 1.3900 .
C05 H05 0.9500 .
C06 C07 1.438(12) .
C07 N01 1.140(18) .
Cl9 C31 1.742(6) .
Cl10 C32 1.735(6) .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 H36 0.9500 .
Cl1 C11 1.742(6) .
Cl2 C12 1.734(6) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 H16 0.9500 .
Cl3 C21 1.743(6) .
Cl4 C22 1.734(6) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 H26 0.9500 .
Cl5 C51 1.742(6) .
Cl6 C52 1.734(6) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 H56 0.9500 .
Cl11 C81 1.742(6) .
Cl12 C82 1.734(6) .
C81 C82 1.3900 .
C81 C86 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 C86 1.3900 .
C85 H85 0.9500 .
C86 H86 0.9500 .
Cl7 C61 1.742(6) .
Cl8 C62 1.734(6) .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 H66 0.9500 .
