#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/35/7153545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7153545
loop_
_publ_author_name
'Shen, Zhen'
'Uno, Hidemitsu'
'Shimizu, Yusuke'
'Ono, Noboru'
_publ_section_title
;
 Controlling conformations and physical properties of
 meso-tetrakis(phenylethynyl)porphyrins by ring fusion: synthesis,
 properties and structural characterizations
;
_journal_issue                   23
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              3442
_journal_page_last               3447
_journal_paper_doi               10.1039/b412688b
_journal_volume                  2
_journal_year                    2004
_chemical_formula_moiety         'C73 H41 N5 Zn, C1 H1 Cl3 '
_chemical_formula_sum            'C74 H42 Cl3 N5 Zn'
_chemical_formula_weight         1172.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.816(9)
_cell_angle_beta                 111.014(10)
_cell_angle_gamma                109.678(8)
_cell_formula_units_Z            2
_cell_length_a                   12.6459(5)
_cell_length_b                   15.6657(8)
_cell_length_c                   16.2904(10)
_cell_measurement_reflns_used    10868
_cell_measurement_temperature    203.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2783.2(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9616
_diffrn_measured_fraction_theta_max 0.9616
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55452
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1204.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.63
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12299
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0044Fo² + 1.0000s(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                9795
_reflns_number_total             12299
_reflns_threshold_expression     F²>2.0s(F²)
_cod_data_source_file            b412688bsup1.cif
_cod_data_source_block           '__Zn-2'
_cod_original_formula_sum        'C74 H42 Cl3 N5 Zn '
_cod_database_code               7153545
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn(1) Zn 0.83007(2) 0.44314(2) 0.61326(2) 0.02470(8) Uani 1.00 1 d .
Cl(1) Cl 0.47080(12) 0.27796(11) 0.75904(9) 0.0927(4) Uani 1.00 1 d .
Cl(2) Cl 0.3070(2) 0.3110(1) 0.60063(11) 0.1075(7) Uani 0.85 1 d P
Cl(3) Cl 0.2522(2) 0.1282(2) 0.63792(13) 0.1055(6) Uani 0.85 1 d P
Cl(4) Cl 0.3912(13) 0.3304(8) 0.5933(9) 0.11780(10) Uiso 0.15 1 d P
Cl(5) Cl 0.2226(11) 0.1729(9) 0.6307(10) 0.11780(10) Uiso 0.15 1 d P
N(1) N 0.9305(2) 0.5545(1) 0.5713(1) 0.0263(5) Uani 1.00 1 d .
N(2) N 0.7301(2) 0.3772(1) 0.4801(1) 0.0262(5) Uani 1.00 1 d .
N(3) N 0.7607(2) 0.31672(13) 0.6515(1) 0.0264(5) Uani 1.00 1 d .
N(4) N 0.9667(2) 0.4914(1) 0.7429(1) 0.0263(5) Uani 1.00 1 d .
N(5) N 0.7126(2) 0.5021(2) 0.6371(2) 0.0329(6) Uani 1.00 1 d .
C(1) C 1.0176(2) 0.6351(2) 0.6272(2) 0.0273(6) Uani 1.00 1 d .
C(2) C 1.0596(2) 0.7013(2) 0.5742(2) 0.0296(6) Uani 1.00 1 d .
C(3) C 1.1525(3) 0.7893(2) 0.5976(2) 0.0387(7) Uani 1.00 1 d .
C(4) C 1.1753(3) 0.8316(2) 0.5302(2) 0.0427(8) Uani 1.00 1 d .
C(5) C 1.1108(3) 0.7869(2) 0.4410(2) 0.0399(8) Uani 1.00 1 d .
C(6) C 1.0217(3) 0.6994(2) 0.4174(2) 0.0343(7) Uani 1.00 1 d .
C(7) C 0.9944(2) 0.6568(2) 0.4848(2) 0.0283(6) Uani 1.00 1 d .
C(8) C 0.9108(2) 0.5651(2) 0.4841(2) 0.0269(6) Uani 1.00 1 d .
C(9) C 0.8213(2) 0.4991(2) 0.4076(2) 0.0274(6) Uani 1.00 1 d .
C(10) C 0.7435(2) 0.4090(2) 0.4057(2) 0.0255(6) Uani 1.00 1 d .
C(11) C 0.6572(2) 0.3408(2) 0.3259(2) 0.0291(6) Uani 1.00 1 d .
C(12) C 0.6412(3) 0.3332(2) 0.2351(2) 0.0360(7) Uani 1.00 1 d .
C(13) C 0.5483(3) 0.2568(2) 0.1751(2) 0.0478(8) Uani 1.00 1 d .
C(14) C 0.4717(3) 0.1885(2) 0.2016(2) 0.0529(9) Uani 1.00 1 d .
C(15) C 0.4882(3) 0.1928(2) 0.2903(2) 0.0426(7) Uani 1.00 1 d .
C(16) C 0.5829(2) 0.2699(2) 0.3535(2) 0.0305(6) Uani 1.00 1 d .
C(17) C 0.6312(2) 0.2952(2) 0.4504(2) 0.0277(6) Uani 1.00 1 d .
C(18) C 0.5866(2) 0.2418(2) 0.5070(2) 0.0278(6) Uani 1.00 1 d .
C(19) C 0.6530(2) 0.2467(2) 0.5985(2) 0.0280(6) Uani 1.00 1 d .
C(20) C 0.6234(2) 0.1749(2) 0.6492(2) 0.0316(6) Uani 1.00 1 d .
C(21) C 0.5262(3) 0.0888(2) 0.6269(2) 0.0417(8) Uani 1.00 1 d .
C(22) C 0.5246(3) 0.0355(2) 0.6914(2) 0.0492(9) Uani 1.00 1 d .
C(23) C 0.6164(3) 0.0673(2) 0.7774(2) 0.0569(10) Uani 1.00 1 d .
C(24) C 0.7142(3) 0.1504(2) 0.7999(2) 0.0428(8) Uani 1.00 1 d .
C(25) C 0.7191(2) 0.2047(2) 0.7346(2) 0.0312(6) Uani 1.00 1 d .
C(26) C 0.8042(2) 0.2944(2) 0.7337(2) 0.0269(6) Uani 1.00 1 d .
C(27) C 0.9123(2) 0.3517(2) 0.8071(2) 0.0283(6) Uani 1.00 1 d .
C(28) C 0.9829(2) 0.4458(2) 0.8130(2) 0.0287(6) Uani 1.00 1 d .
C(29) C 1.0779(2) 0.5090(2) 0.8949(2) 0.0314(6) Uani 1.00 1 d .
C(30) C 1.1280(3) 0.5008(2) 0.9848(2) 0.0427(8) Uani 1.00 1 d .
C(31) C 1.2188(3) 0.5767(2) 1.0468(2) 0.0485(8) Uani 1.00 1 d .
C(32) C 1.2631(3) 0.6600(2) 1.0217(2) 0.0497(8) Uani 1.00 1 d .
C(33) C 1.2137(3) 0.6711(2) 0.9349(2) 0.0438(8) Uani 1.00 1 d .
C(34) C 1.1188(3) 0.5951(2) 0.8702(2) 0.0316(6) Uani 1.00 1 d .
C(35) C 1.0472(2) 0.5815(2) 0.7749(2) 0.0278(6) Uani 1.00 1 d .
C(36) C 1.0622(2) 0.6498(2) 0.7212(2) 0.0297(6) Uani 1.00 1 d .
C(37) C 0.7970(2) 0.5292(2) 0.3234(2) 0.0309(6) Uani 1.00 1 d .
C(38) C 0.7712(3) 0.5581(2) 0.2556(2) 0.0354(7) Uani 1.00 1 d .
C(39) C 0.7423(3) 0.5972(2) 0.1764(2) 0.0401(8) Uani 1.00 1 d .
C(40) C 0.6739(3) 0.5419(3) 0.0916(2) 0.0550(10) Uani 1.00 1 d .
C(41) C 0.6480(4) 0.5819(3) 0.0169(3) 0.0687(12) Uani 1.00 1 d .
C(42) C 0.6888(4) 0.6750(3) 0.0242(3) 0.0697(13) Uani 1.00 1 d .
C(43) C 0.7585(4) 0.7314(3) 0.1087(3) 0.0731(13) Uani 1.00 1 d .
C(44) C 0.7849(4) 0.6930(3) 0.1842(3) 0.0570(10) Uani 1.00 1 d .
C(45) C 0.4608(2) 0.1782(2) 0.4659(2) 0.0332(7) Uani 1.00 1 d .
C(46) C 0.3543(3) 0.1330(2) 0.4310(2) 0.0379(7) Uani 1.00 1 d .
C(47) C 0.2258(3) 0.0767(2) 0.3817(2) 0.0381(7) Uani 1.00 1 d .
C(48) C 0.1355(3) 0.1070(3) 0.3849(2) 0.0568(10) Uani 1.00 1 d .
C(49) C 0.0139(3) 0.0555(3) 0.3331(3) 0.0696(12) Uani 1.00 1 d .
C(50) C -0.0199(3) -0.0277(3) 0.2782(3) 0.0654(11) Uani 1.00 1 d .
C(51) C 0.0684(3) -0.0586(2) 0.2747(2) 0.0570(9) Uani 1.00 1 d .
C(52) C 0.1921(3) -0.0073(2) 0.3274(2) 0.0444(8) Uani 1.00 1 d .
C(53) C 0.9554(3) 0.3104(2) 0.8823(2) 0.0349(7) Uani 1.00 1 d .
C(54) C 0.9938(3) 0.2737(2) 0.9426(2) 0.0396(7) Uani 1.00 1 d .
C(55) C 1.0396(3) 0.2332(2) 1.0175(2) 0.0403(7) Uani 1.00 1 d .
C(56) C 1.0704(3) 0.2770(3) 1.1039(2) 0.0518(9) Uani 1.00 1 d .
C(57) C 1.1154(4) 0.2377(3) 1.1758(2) 0.0628(11) Uani 1.00 1 d .
C(58) C 1.1304(4) 0.1565(3) 1.1635(3) 0.0665(12) Uani 1.00 1 d .
C(59) C 1.1012(4) 0.1129(3) 1.0794(3) 0.0666(13) Uani 1.00 1 d .
C(60) C 1.0548(4) 0.1505(2) 1.0055(2) 0.0553(10) Uani 1.00 1 d .
C(61) C 1.1310(3) 0.7435(2) 0.7683(2) 0.0354(7) Uani 1.00 1 d .
C(62) C 1.1832(3) 0.8226(2) 0.8081(2) 0.0414(8) Uani 1.00 1 d .
C(63) C 1.2551(4) 0.9166(2) 0.8575(3) 0.0468(7) Uiso 0.50 1 d G
C(64) C 1.3571(4) 0.9671(3) 0.8408(3) 0.0468(7) Uiso 0.50 1 d G
C(65) C 1.4243(4) 1.0598(3) 0.8820(3) 0.0468(7) Uiso 0.50 1 d G
C(66) C 1.3896(4) 1.1021(2) 0.9398(3) 0.0468(7) Uiso 0.50 1 d G
C(67) C 1.2876(4) 1.0516(3) 0.9564(3) 0.0468(7) Uiso 0.50 1 d G
C(68) C 1.2204(4) 0.9588(3) 0.9153(3) 0.0468(7) Uiso 0.50 1 d G
C(69) C 0.6799(5) 0.4842(3) 0.7051(3) 0.073(2) Uani 1.00 1 d .
C(70) C 0.6116(6) 0.5243(4) 0.7298(4) 0.095(2) Uani 1.00 1 d .
C(71) C 0.5791(5) 0.5863(4) 0.6853(4) 0.089(2) Uani 1.00 1 d .
C(72) C 0.6085(5) 0.6044(4) 0.6122(4) 0.096(2) Uani 1.00 1 d .
C(73) C 0.6772(4) 0.5620(3) 0.5919(3) 0.0627(12) Uani 1.00 1 d .
C(74) C 0.3677(4) 0.2318(3) 0.6461(3) 0.073(1) Uani 1.00 1 d .
C(75) C 1.2421(6) 0.9106(4) 0.8519(5) 0.0459(10) Uiso 0.35 1 d G
C(76) C 1.3196(7) 0.9800(5) 0.8238(4) 0.0459(10) Uiso 0.35 1 d G
C(77) C 1.3764(7) 1.0715(4) 0.8733(4) 0.0459(10) Uiso 0.35 1 d G
C(78) C 1.3556(6) 1.0937(3) 0.9509(4) 0.0459(10) Uiso 0.35 1 d G
C(79) C 1.2780(6) 1.0244(4) 0.9790(4) 0.0459(10) Uiso 0.35 1 d G
C(80) C 1.2213(6) 0.9328(4) 0.9295(5) 0.0459(10) Uiso 0.35 1 d G
C(81) C 1.262(1) 0.9164(9) 0.8572(10) 0.053(2) Uiso 0.15 1 d G
C(82) C 1.319(2) 0.9359(9) 0.9506(10) 0.053(2) Uiso 0.15 1 d G
C(83) C 1.407(1) 1.0238(10) 0.9952(7) 0.053(2) Uiso 0.15 1 d G
C(84) C 1.437(1) 1.0921(8) 0.9464(10) 0.053(2) Uiso 0.15 1 d G
C(85) C 1.380(2) 1.0725(10) 0.8529(9) 0.053(2) Uiso 0.15 1 d G
C(86) C 1.292(2) 0.9847(12) 0.8083(7) 0.053(2) Uiso 0.15 1 d G
H(1) H 1.1979 0.8185 0.6573 0.045 Uiso 1.00 1 c R
H(2) H 1.2347 0.8909 0.5446 0.049 Uiso 1.00 1 c R
H(3) H 1.1281 0.8166 0.3966 0.050 Uiso 1.00 1 c R
H(4) H 0.9804 0.6692 0.3578 0.041 Uiso 1.00 1 c R
H(5) H 0.6920 0.3787 0.2165 0.043 Uiso 1.00 1 c R
H(6) H 0.5364 0.2507 0.1151 0.053 Uiso 1.00 1 c R
H(7) H 0.4079 0.1388 0.1588 0.053 Uiso 1.00 1 c R
H(8) H 0.4378 0.1458 0.3078 0.045 Uiso 1.00 1 c R
H(9) H 0.4641 0.0683 0.5696 0.047 Uiso 1.00 1 c R
H(10) H 0.4619 -0.0222 0.6774 0.054 Uiso 1.00 1 c R
H(11) H 0.6117 0.0316 0.8209 0.063 Uiso 1.00 1 c R
H(12) H 0.7757 0.1700 0.8574 0.049 Uiso 1.00 1 c R
H(13) H 1.1000 0.4446 1.0021 0.047 Uiso 1.00 1 c R
H(14) H 1.2511 0.5720 1.1067 0.052 Uiso 1.00 1 c R
H(15) H 1.3277 0.7095 1.0644 0.051 Uiso 1.00 1 c R
H(16) H 1.2426 0.7280 0.9192 0.048 Uiso 1.00 1 c R
H(17) H 0.6455 0.4779 0.0851 0.065 Uiso 1.00 1 c R
H(18) H 0.6016 0.5442 -0.0396 0.081 Uiso 1.00 1 c R
H(19) H 0.6704 0.7009 -0.0267 0.088 Uiso 1.00 1 c R
H(20) H 0.7875 0.7953 0.1142 0.084 Uiso 1.00 1 c R
H(21) H 0.8311 0.7310 0.2405 0.066 Uiso 1.00 1 c R
H(22) H 0.1574 0.1623 0.4223 0.065 Uiso 1.00 1 c R
H(23) H -0.0457 0.0767 0.3349 0.081 Uiso 1.00 1 c R
H(24) H -0.1022 -0.0626 0.2438 0.066 Uiso 1.00 1 c R
H(25) H 0.0456 -0.1141 0.2371 0.058 Uiso 1.00 1 c R
H(26) H 0.2515 -0.0291 0.3261 0.049 Uiso 1.00 1 c R
H(27) H 1.0606 0.3324 1.1131 0.063 Uiso 1.00 1 c R
H(28) H 1.1359 0.2670 1.2334 0.072 Uiso 1.00 1 c R
H(29) H 1.1606 0.1308 1.2127 0.081 Uiso 1.00 1 c R
H(30) H 1.1122 0.0578 1.0714 0.087 Uiso 1.00 1 c R
H(31) H 1.0340 0.1202 0.9481 0.068 Uiso 1.00 1 c R
H(32) H 1.3807(6) 0.9383(4) 0.8015(4) 0.0468(7) Uiso 0.50 1 d G
H(33) H 1.4938(5) 1.0942(4) 0.8706(5) 0.0468(7) Uiso 0.50 1 d G
H(34) H 1.4354(6) 1.1652(3) 0.9678(5) 0.0468(7) Uiso 0.50 1 d G
H(35) H 1.2640(6) 1.0803(4) 0.9958(4) 0.0468(7) Uiso 0.50 1 d G
H(36) H 1.1509(5) 0.9244(4) 0.9266(5) 0.0468(7) Uiso 0.50 1 d G
H(37) H 0.7045 0.4423 0.7379 0.118 Uiso 1.00 1 c R
H(38) H 0.5885 0.5083 0.7768 0.151 Uiso 1.00 1 c R
H(39) H 0.5373 0.6172 0.7030 0.134 Uiso 1.00 1 c R
H(40) H 0.5822 0.6445 0.5776 0.143 Uiso 1.00 1 c R
H(41) H 0.6998 0.5760 0.5443 0.088 Uiso 1.00 1 c R
H(42) H 0.4130 0.2194 0.6122 0.097 Uiso 1.00 1 c R
H(43) H 1.3338(10) 0.9649(7) 0.7710(5) 0.0459(10) Uiso 0.35 1 d G
H(44) H 1.4291(9) 1.1187(5) 0.8542(6) 0.0459(10) Uiso 0.35 1 d G
H(45) H 1.3942(9) 1.1560(4) 0.9846(6) 0.0459(10) Uiso 0.35 1 d G
H(46) H 1.2639(9) 1.0395(6) 1.0318(5) 0.0459(10) Uiso 0.35 1 d G
H(47) H 1.1685(8) 0.8857(5) 0.9486(7) 0.0459(10) Uiso 0.35 1 d G
H(48) H 1.298(2) 0.8894(11) 0.9839(13) 0.053(2) Uiso 0.15 1 d G
H(49) H 1.446(2) 1.037(1) 1.0588(7) 0.053(2) Uiso 0.15 1 d G
H(50) H 1.497(2) 1.1519(9) 0.9767(13) 0.053(2) Uiso 0.15 1 d G
H(51) H 1.401(2) 1.1190(13) 0.8197(13) 0.053(2) Uiso 0.15 1 d G
H(52) H 1.253(2) 0.971(2) 0.7447(7) 0.053(2) Uiso 0.15 1 d G
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.284 1.430
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, 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
N(2) Zn(1) N(1) 88.82(8)
N(3) Zn(1) N(1) 165.2(1)
N(4) Zn(1) N(1) 89.51(8)
N(5) Zn(1) N(1) 97.9(1)
Zn(1) N(1) C(1) 124.3(2)
Zn(1) N(1) C(8) 126.9(1)
N(3) Zn(1) N(2) 89.01(8)
N(4) Zn(1) N(2) 162.5(1)
N(5) Zn(1) N(2) 101.85(9)
Zn(1) N(2) C(10) 127.7(1)
Zn(1) N(2) C(17) 124.8(2)
N(4) Zn(1) N(3) 88.19(8)
N(5) Zn(1) N(3) 96.9(1)
Zn(1) N(3) C(19) 123.4(2)
Zn(1) N(3) C(26) 127.4(1)
N(5) Zn(1) N(4) 95.6(1)
Zn(1) N(4) C(28) 128.0(1)
Zn(1) N(4) C(35) 123.6(2)
Zn(1) N(5) C(69) 119.3(3)
Zn(1) N(5) C(73) 123.3(3)
Cl(1) C(74) Cl(2) 110.2(3)
Cl(1) C(74) Cl(3) 110.5(3)
Cl(1) C(74) Cl(4) 103.3(4)
Cl(1) C(74) Cl(5) 115.0(6)
Cl(2) C(74) Cl(3) 111.0(3)
Cl(4) C(74) Cl(5) 115.0(8)
C(8) N(1) C(1) 108.3(2)
N(1) C(1) C(36) 124.6(2)
N(1) C(1) C(2) 109.6(2)
N(1) C(8) C(9) 124.9(2)
N(1) C(8) C(7) 109.0(2)
N(2) C(10) C(9) 124.2(2)
C(17) N(2) C(10) 107.4(2)
N(2) C(10) C(11) 109.9(2)
N(2) C(17) C(18) 124.4(2)
N(2) C(17) C(16) 110.1(2)
N(3) C(19) C(18) 124.9(2)
C(26) N(3) C(19) 108.7(2)
N(3) C(19) C(20) 109.5(2)
N(3) C(26) C(27) 124.9(2)
N(3) C(26) C(25) 109.3(2)
N(4) C(28) C(27) 124.5(2)
C(35) N(4) C(28) 107.8(2)
N(4) C(28) C(29) 110.1(2)
N(4) C(35) C(36) 124.6(2)
N(4) C(35) C(34) 109.9(2)
C(73) N(5) C(69) 117.2(4)
N(5) C(69) C(70) 123.5(5)
N(5) C(73) C(72) 122.7(5)
C(36) C(1) C(2) 125.8(2)
C(1) C(2) C(7) 106.4(2)
C(1) C(2) C(3) 132.9(2)
C(1) C(36) C(35) 126.9(2)
C(1) C(36) C(61) 116.8(2)
C(7) C(2) C(3) 120.4(3)
C(2) C(3) C(4) 118.6(2)
C(2) C(7) C(8) 106.6(2)
C(2) C(7) C(6) 120.3(2)
C(3) C(4) C(5) 120.9(3)
C(4) C(5) C(6) 121.0(3)
C(5) C(6) C(7) 118.7(3)
C(6) C(7) C(8) 133.0(2)
C(7) C(8) C(9) 126.1(2)
C(8) C(9) C(10) 126.8(2)
C(8) C(9) C(37) 116.8(2)
C(9) C(10) C(11) 125.6(2)
C(37) C(9) C(10) 116.1(2)
C(9) C(37) C(38) 174.1(4)
C(10) C(11) C(16) 106.4(2)
C(10) C(11) C(12) 133.2(2)
C(16) C(11) C(12) 120.3(2)
C(11) C(12) C(13) 118.0(3)
C(11) C(16) C(17) 106.0(2)
C(11) C(16) C(15) 120.1(3)
C(12) C(13) C(14) 121.8(3)
C(13) C(14) C(15) 121.3(2)
C(14) C(15) C(16) 118.4(3)
C(15) C(16) C(17) 133.8(3)
C(16) C(17) C(18) 125.5(2)
C(17) C(18) C(19) 126.0(2)
C(17) C(18) C(45) 115.7(2)
C(18) C(19) C(20) 125.5(2)
C(45) C(18) C(19) 118.3(3)
C(18) C(45) C(46) 173.7(3)
C(19) C(20) C(25) 106.3(2)
C(19) C(20) C(21) 132.9(2)
C(25) C(20) C(21) 120.8(3)
C(20) C(21) C(22) 118.7(2)
C(20) C(25) C(26) 106.2(2)
C(20) C(25) C(24) 119.5(2)
C(21) C(22) C(23) 120.3(3)
C(22) C(23) C(24) 121.8(3)
C(23) C(24) C(25) 118.8(3)
C(24) C(25) C(26) 134.3(2)
C(25) C(26) C(27) 125.8(2)
C(26) C(27) C(28) 126.3(2)
C(26) C(27) C(53) 116.8(2)
C(27) C(28) C(29) 125.4(2)
C(53) C(27) C(28) 116.9(2)
C(27) C(53) C(54) 176.5(4)
C(28) C(29) C(34) 105.8(2)
C(28) C(29) C(30) 134.4(3)
C(34) C(29) C(30) 119.8(2)
C(29) C(30) C(31) 119.1(3)
C(29) C(34) C(35) 106.3(2)
C(29) C(34) C(33) 119.7(2)
C(30) C(31) C(32) 121.1(3)
C(31) C(32) C(33) 121.3(2)
C(32) C(33) C(34) 119.0(3)
C(33) C(34) C(35) 133.9(3)
C(34) C(35) C(36) 125.3(2)
C(35) C(36) C(61) 116.3(2)
C(36) C(61) C(62) 176.5(4)
C(37) C(38) C(39) 177.3(3)
C(38) C(39) C(40) 121.6(3)
C(38) C(39) C(44) 119.5(3)
C(44) C(39) C(40) 118.8(3)
C(39) C(40) C(41) 120.1(4)
C(39) C(44) C(43) 120.1(3)
C(40) C(41) C(42) 121.3(4)
C(41) C(42) C(43) 119.3(4)
C(42) C(43) C(44) 120.3(4)
C(45) C(46) C(47) 175.3(4)
C(46) C(47) C(48) 121.1(3)
C(46) C(47) C(52) 119.4(3)
C(52) C(47) C(48) 119.4(3)
C(47) C(48) C(49) 120.5(4)
C(47) C(52) C(51) 119.5(4)
C(48) C(49) C(50) 120.3(5)
C(49) C(50) C(51) 119.9(3)
C(50) C(51) C(52) 120.4(3)
C(53) C(54) C(55) 177.2(4)
C(54) C(55) C(56) 120.1(3)
C(54) C(55) C(60) 120.8(3)
C(60) C(55) C(56) 119.1(3)
C(55) C(56) C(57) 119.6(4)
C(55) C(60) C(59) 119.9(4)
C(56) C(57) C(58) 121.0(4)
C(57) C(58) C(59) 120.2(4)
C(58) C(59) C(60) 120.2(5)
C(61) C(62) C(63) 175.4(4)
C(62) C(63) C(64) 117.8(5)
C(62) C(63) C(68) 122.1(4)
C(62) C(75) C(76) 123.2(7)
C(62) C(75) C(80) 116.4(6)
C(62) C(81) C(82) 121(1)
C(62) C(81) C(86) 118(1)
C(68) C(63) C(64) 120.0(3)
C(63) C(64) C(65) 120.0(5)
C(63) C(68) C(67) 120.0(5)
C(64) C(65) C(66) 120.0(5)
C(65) C(66) C(67) 120.0(3)
C(66) C(67) C(68) 120.0(5)
C(69) C(70) C(71) 118.9(7)
C(70) C(71) C(72) 119.0(7)
C(71) C(72) C(73) 118.6(6)
C(80) C(75) C(76) 120.4(5)
C(75) C(76) C(77) 119.3(7)
C(76) C(77) C(78) 120.3(6)
C(77) C(78) C(79) 120.4(5)
C(78) C(79) C(80) 119.3(7)
C(86) C(81) C(82) 120(1)
C(81) C(82) C(83) 119(1)
C(81) C(86) C(85) 120(1)
C(82) C(83) C(84) 120(1)
C(83) C(84) C(85) 120(1)
C(84) C(85) C(86) 119(1)
Cl(1) C(74) H(42) 108.3630
Cl(2) C(74) H(42) 108.3614
Cl(3) C(74) H(42) 108.3679
N(5) C(69) H(37) 118.2443
N(5) C(73) H(41) 118.6624
C(2) C(3) H(1) 120.6909
H(1) C(3) C(4) 120.6835
C(3) C(4) H(2) 119.5320
H(2) C(4) C(5) 119.5345
C(4) C(5) H(3) 119.5060
C(5) C(6) H(4) 120.6340
H(3) C(5) C(6) 119.5029
H(4) C(6) C(7) 120.6265
C(11) C(12) H(5) 121.0109
H(5) C(12) C(13) 121.0040
C(12) C(13) H(6) 119.1102
H(6) C(13) C(14) 119.1092
C(13) C(14) H(7) 119.3603
C(14) C(15) H(8) 120.8058
H(7) C(14) C(15) 119.3502
H(8) C(15) C(16) 120.8015
C(20) C(21) H(9) 120.6388
H(9) C(21) C(22) 120.6377
C(21) C(22) H(10) 119.8332
H(10) C(22) C(23) 119.8234
C(22) C(23) H(11) 119.1276
C(23) C(24) H(12) 120.6181
H(11) C(23) C(24) 119.1206
H(12) C(24) C(25) 120.6126
C(29) C(30) H(13) 120.4561
H(13) C(30) C(31) 120.4587
C(30) C(31) H(14) 119.4664
H(14) C(31) C(32) 119.4673
C(31) C(32) H(15) 119.3754
C(32) C(33) H(16) 120.5210
H(15) C(32) C(33) 119.3632
H(16) C(33) C(34) 120.5149
C(39) C(40) H(17) 119.9698
C(39) C(44) H(21) 119.9232
H(17) C(40) C(41) 119.9780
C(40) C(41) H(18) 119.3286
H(18) C(41) C(42) 119.3330
C(41) C(42) H(19) 120.3398
C(42) C(43) H(20) 119.8440
H(19) C(42) C(43) 120.3367
C(43) C(44) H(21) 119.9278
H(20) C(43) C(44) 119.8449
C(47) C(48) H(22) 119.7667
C(47) C(52) H(26) 120.2676
H(22) C(48) C(49) 119.7694
C(48) C(49) H(23) 119.8523
H(23) C(49) C(50) 119.8581
C(49) C(50) H(24) 120.0579
C(50) C(51) H(25) 119.7927
H(24) C(50) C(51) 120.0575
C(51) C(52) H(26) 120.2561
H(25) C(51) C(52) 119.7970
C(55) C(56) H(27) 120.1716
C(55) C(60) H(31) 120.0321
H(27) C(56) C(57) 120.1788
C(56) C(57) H(28) 119.5056
H(28) C(57) C(58) 119.5104
C(57) C(58) H(29) 119.9111
C(58) C(59) H(30) 119.9120
H(29) C(58) C(59) 119.9085
C(59) C(60) H(31) 120.0285
H(30) C(59) C(60) 119.9174
C(63) C(64) H(32) 120.0(5)
C(63) C(68) H(36) 120.0(6)
H(32) C(64) C(65) 120.0(6)
C(64) C(65) H(33) 120.0(7)
H(33) C(65) C(66) 120.0(5)
C(65) C(66) H(34) 120.0(7)
C(66) C(67) H(35) 120.0(5)
H(34) C(66) C(67) 120.0(7)
C(67) C(68) H(36) 120.0(7)
H(35) C(67) C(68) 120.0(6)
H(37) C(69) C(70) 118.2565
C(69) C(70) H(38) 120.5695
H(38) C(70) C(71) 120.5673
C(70) C(71) H(39) 120.5028
C(71) C(72) H(40) 120.6898
H(39) C(71) C(72) 120.4925
C(72) C(73) H(41) 118.6721
H(40) C(72) C(73) 120.6759
C(75) C(76) H(43) 120.4(8)
C(75) C(80) H(47) 120.4(8)
H(43) C(76) C(77) 120.3(9)
C(76) C(77) H(44) 119(1)
H(44) C(77) C(78) 120.4(8)
C(77) C(78) H(45) 120.3(9)
C(78) C(79) H(46) 120.4(7)
H(45) C(78) C(79) 119(1)
C(79) C(80) H(47) 119(1)
H(46) C(79) C(80) 120.3(8)
C(81) C(82) H(48) 120(1)
C(81) C(86) H(52) 120(2)
H(48) C(82) C(83) 120(1)
C(82) C(83) H(49) 119(1)
H(49) C(83) C(84) 120(1)
C(83) C(84) H(50) 120(1)
C(84) C(85) H(51) 120(1)
H(50) C(84) C(85) 119(1)
C(85) C(86) H(52) 120(2)
H(51) C(85) C(86) 120(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn(1) N(1) 2.091(2)
Zn(1) N(2) 2.075(2)
Zn(1) N(3) 2.103(2)
Zn(1) N(4) 2.089(2)
Zn(1) N(5) 2.125(3)
Cl(1) C(74) 1.767(4)
Cl(2) C(74) 1.732(6)
Cl(3) C(74) 1.740(5)
Cl(4) C(74) 1.79(1)
Cl(5) C(74) 1.67(1)
N(1) C(1) 1.366(3)
N(1) C(8) 1.379(4)
N(2) C(10) 1.377(4)
N(2) C(17) 1.368(3)
N(3) C(19) 1.364(2)
N(3) C(26) 1.366(3)
N(4) C(28) 1.367(4)
N(4) C(35) 1.372(3)
N(5) C(69) 1.324(7)
N(5) C(73) 1.318(5)
C(1) C(2) 1.466(4)
C(1) C(36) 1.405(4)
C(2) C(3) 1.401(3)
C(2) C(7) 1.393(3)
C(3) C(4) 1.378(5)
C(4) C(5) 1.390(4)
C(5) C(6) 1.376(4)
C(6) C(7) 1.400(4)
C(7) C(8) 1.467(3)
C(8) C(9) 1.406(3)
C(9) C(10) 1.414(3)
C(9) C(37) 1.434(4)
C(10) C(11) 1.444(3)
C(11) C(12) 1.412(4)
C(11) C(16) 1.403(4)
C(12) C(13) 1.372(3)
C(13) C(14) 1.384(5)
C(14) C(15) 1.377(5)
C(15) C(16) 1.405(3)
C(16) C(17) 1.452(4)
C(17) C(18) 1.413(4)
C(18) C(19) 1.407(3)
C(18) C(45) 1.440(3)
C(19) C(20) 1.455(4)
C(20) C(21) 1.406(3)
C(20) C(25) 1.402(3)
C(21) C(22) 1.376(5)
C(22) C(23) 1.390(4)
C(23) C(24) 1.379(4)
C(24) C(25) 1.400(4)
C(25) C(26) 1.459(3)
C(26) C(27) 1.414(3)
C(27) C(28) 1.420(3)
C(27) C(53) 1.432(4)
C(28) C(29) 1.458(3)
C(29) C(30) 1.404(4)
C(29) C(34) 1.407(4)
C(30) C(31) 1.373(3)
C(31) C(32) 1.381(5)
C(32) C(33) 1.373(4)
C(33) C(34) 1.406(3)
C(34) C(35) 1.451(3)
C(35) C(36) 1.421(4)
C(36) C(61) 1.432(3)
C(37) C(38) 1.192(4)
C(38) C(39) 1.438(4)
C(39) C(40) 1.388(4)
C(39) C(44) 1.396(5)
C(40) C(41) 1.381(6)
C(41) C(42) 1.357(7)
C(42) C(43) 1.392(6)
C(43) C(44) 1.378(6)
C(45) C(46) 1.187(4)
C(46) C(47) 1.446(3)
C(47) C(48) 1.391(6)
C(47) C(52) 1.392(4)
C(48) C(49) 1.376(4)
C(49) C(50) 1.384(7)
C(50) C(51) 1.376(7)
C(51) C(52) 1.398(4)
C(53) C(54) 1.197(4)
C(54) C(55) 1.430(4)
C(55) C(56) 1.390(5)
C(55) C(60) 1.387(6)
C(56) C(57) 1.380(6)
C(57) C(58) 1.363(7)
C(58) C(59) 1.361(6)
C(59) C(60) 1.393(6)
C(61) C(62) 1.206(4)
C(62) C(63) 1.449(4)
C(62) C(75) 1.341(6)
C(62) C(81) 1.45(1)
C(63) C(64) 1.396(8)
C(63) C(68) 1.395(8)
C(64) C(65) 1.395(5)
C(65) C(66) 1.396(8)
C(66) C(67) 1.395(7)
C(67) C(68) 1.395(6)
C(69) C(70) 1.38(1)
C(70) C(71) 1.327(9)
C(71) C(72) 1.38(1)
C(72) C(73) 1.37(1)
C(75) C(76) 1.42(1)
C(75) C(80) 1.43(1)
C(76) C(77) 1.414(9)
C(77) C(78) 1.43(1)
C(78) C(79) 1.415(9)
C(79) C(80) 1.414(8)
C(81) C(82) 1.40(2)
C(81) C(86) 1.40(2)
C(82) C(83) 1.40(2)
C(83) C(84) 1.40(2)
C(84) C(85) 1.40(2)
C(85) C(86) 1.40(2)
C(3) H(1) 0.9300
C(4) H(2) 0.9300
C(5) H(3) 0.9300
C(6) H(4) 0.9300
C(12) H(5) 0.9301
C(13) H(6) 0.9300
C(14) H(7) 0.9300
C(15) H(8) 0.9300
C(21) H(9) 0.9300
C(22) H(10) 0.9300
C(23) H(11) 0.9300
C(24) H(12) 0.9300
C(30) H(13) 0.9299
C(31) H(14) 0.9300
C(32) H(15) 0.9300
C(33) H(16) 0.9299
C(40) H(17) 0.9300
C(41) H(18) 0.9300
C(42) H(19) 0.9300
C(43) H(20) 0.9300
C(44) H(21) 0.9300
C(48) H(22) 0.9300
C(49) H(23) 0.9300
C(50) H(24) 0.9300
C(51) H(25) 0.9300
C(52) H(26) 0.9300
C(56) H(27) 0.9300
C(57) H(28) 0.9300
C(58) H(29) 0.9300
C(59) H(30) 0.9300
C(60) H(31) 0.9300
C(64) H(32) 0.95(1)
C(65) H(33) 0.951(8)
C(66) H(34) 0.950(5)
C(67) H(35) 0.95(1)
C(68) H(36) 0.951(8)
C(69) H(37) 0.9300
C(70) H(38) 0.9300
C(71) H(39) 0.9301
C(72) H(40) 0.9301
C(73) H(41) 0.9300
C(74) H(42) 0.9800
C(76) H(43) 0.97(1)
C(77) H(44) 0.96(1)
C(78) H(45) 0.963(7)
C(79) H(46) 0.97(1)
C(80) H(47) 0.96(1)
C(82) H(48) 0.95(3)
C(83) H(49) 0.95(2)
C(84) H(50) 0.95(2)
C(85) H(51) 0.95(3)
C(86) H(52) 0.95(2)
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
N(2) Zn(1) N(1) C(1) 175.6(2)
N(2) Zn(1) N(1) C(8) 4.7(3)
N(3) Zn(1) N(1) C(1) -102.8(3)
N(3) Zn(1) N(1) C(8) 86.3(3)
N(4) Zn(1) N(1) C(1) -21.8(2)
N(4) Zn(1) N(1) C(8) 167.3(3)
N(5) Zn(1) N(1) C(1) 73.8(2)
N(5) Zn(1) N(1) C(8) -97.1(3)
N(1) Zn(1) N(2) C(10) 0.4(2)
N(1) Zn(1) N(2) C(17) -174.5(2)
N(3) Zn(1) N(2) C(10) -165.0(3)
N(3) Zn(1) N(2) C(17) 20.1(2)
N(4) Zn(1) N(2) C(10) -84.2(3)
N(4) Zn(1) N(2) C(17) 100.9(3)
N(5) Zn(1) N(2) C(10) 98.2(2)
N(5) Zn(1) N(2) C(17) -76.7(2)
N(1) Zn(1) N(3) C(19) -106.2(3)
N(1) Zn(1) N(3) C(26) 82.3(4)
N(2) Zn(1) N(3) C(19) -24.6(3)
N(2) Zn(1) N(3) C(26) 163.9(3)
N(4) Zn(1) N(3) C(19) 172.6(3)
N(4) Zn(1) N(3) C(26) 1.1(3)
N(5) Zn(1) N(3) C(19) 77.2(3)
N(5) Zn(1) N(3) C(26) -94.3(3)
N(1) Zn(1) N(4) C(28) -166.5(3)
N(1) Zn(1) N(4) C(35) 22.9(3)
N(2) Zn(1) N(4) C(28) -82.0(4)
N(2) Zn(1) N(4) C(35) 107.4(3)
N(3) Zn(1) N(4) C(28) -1.1(3)
N(3) Zn(1) N(4) C(35) -171.7(3)
N(5) Zn(1) N(4) C(28) 95.6(3)
N(5) Zn(1) N(4) C(35) -75.0(3)
N(1) Zn(1) N(5) C(69) -143.8(2)
N(1) Zn(1) N(5) C(73) 30.7(2)
N(2) Zn(1) N(5) C(69) 125.8(2)
N(2) Zn(1) N(5) C(73) -59.7(2)
N(3) Zn(1) N(5) C(69) 35.3(2)
N(3) Zn(1) N(5) C(73) -150.2(2)
N(4) Zn(1) N(5) C(69) -53.5(2)
N(4) Zn(1) N(5) C(73) 121.0(2)
Zn(1) N(1) C(1) C(2) -173.9(2)
Zn(1) N(1) C(1) C(36) 8.3(5)
C(8) N(1) C(1) C(2) -1.5(3)
C(8) N(1) C(1) C(36) -179.4(3)
Zn(1) N(1) C(8) C(7) 174.7(2)
Zn(1) N(1) C(8) C(9) -3.1(5)
C(1) N(1) C(8) C(7) 2.6(3)
C(1) N(1) C(8) C(9) -175.2(3)
Zn(1) N(2) C(10) C(9) -7.5(4)
Zn(1) N(2) C(10) C(11) 178.8(2)
C(17) N(2) C(10) C(9) 168.1(3)
C(17) N(2) C(10) C(11) -5.6(3)
Zn(1) N(2) C(17) C(16) 179.4(2)
Zn(1) N(2) C(17) C(18) -3.0(4)
C(10) N(2) C(17) C(16) 3.6(3)
C(10) N(2) C(17) C(18) -178.8(3)
Zn(1) N(3) C(19) C(18) 12.7(5)
Zn(1) N(3) C(19) C(20) -172.2(2)
C(26) N(3) C(19) C(18) -174.4(3)
C(26) N(3) C(19) C(20) 0.7(4)
Zn(1) N(3) C(26) C(25) 172.1(2)
Zn(1) N(3) C(26) C(27) -5.5(5)
C(19) N(3) C(26) C(25) -0.5(4)
C(19) N(3) C(26) C(27) -178.0(3)
Zn(1) N(4) C(28) C(27) 5.5(5)
Zn(1) N(4) C(28) C(29) -171.5(2)
C(35) N(4) C(28) C(27) 177.3(3)
C(35) N(4) C(28) C(29) 0.3(4)
Zn(1) N(4) C(35) C(34) 172.1(2)
Zn(1) N(4) C(35) C(36) -10.9(5)
C(28) N(4) C(35) C(34) -0.1(3)
C(28) N(4) C(35) C(36) 176.9(3)
Zn(1) N(5) C(69) C(70) 175.2(3)
C(73) N(5) C(69) C(70) 0.3(5)
Zn(1) N(5) C(73) C(72) -175.2(3)
C(69) N(5) C(73) C(72) -0.6(4)
N(1) C(1) C(2) C(3) -174.0(4)
N(1) C(1) C(2) C(7) -0.2(3)
C(36) C(1) C(2) C(3) 3.8(6)
C(36) C(1) C(2) C(7) 177.6(3)
N(1) C(1) C(36) C(35) 14.6(5)
N(1) C(1) C(36) C(61) -165.9(3)
C(2) C(1) C(36) C(35) -162.8(3)
C(2) C(1) C(36) C(61) 16.7(5)
C(1) C(2) C(3) C(4) 175.0(4)
C(7) C(2) C(3) C(4) 1.9(5)
C(1) C(2) C(7) C(6) -174.4(3)
C(1) C(2) C(7) C(8) 1.7(3)
C(3) C(2) C(7) C(6) 0.4(5)
C(3) C(2) C(7) C(8) 176.4(3)
C(2) C(3) C(4) C(5) -2.4(6)
C(3) C(4) C(5) C(6) 0.5(6)
C(4) C(5) C(6) C(7) 1.8(6)
C(5) C(6) C(7) C(2) -2.2(5)
C(5) C(6) C(7) C(8) -177.1(3)
C(2) C(7) C(8) N(1) -2.7(4)
C(2) C(7) C(8) C(9) 175.1(3)
C(6) C(7) C(8) N(1) 172.7(3)
C(6) C(7) C(8) C(9) -9.6(6)
N(1) C(8) C(9) C(10) -5.5(5)
N(1) C(8) C(9) C(37) 167.4(3)
C(7) C(8) C(9) C(10) 177.1(3)
C(7) C(8) C(9) C(37) -10.0(5)
C(8) C(9) C(10) N(2) 11.1(5)
C(8) C(9) C(10) C(11) -176.2(3)
C(37) C(9) C(10) N(2) -161.9(3)
C(37) C(9) C(10) C(11) 10.8(5)
N(2) C(10) C(11) C(12) -171.5(3)
N(2) C(10) C(11) C(16) 5.4(4)
C(9) C(10) C(11) C(12) 14.9(6)
C(9) C(10) C(11) C(16) -168.2(3)
C(10) C(11) C(12) C(13) 179.2(4)
C(16) C(11) C(12) C(13) 2.6(5)
C(10) C(11) C(16) C(15) 179.5(3)
C(10) C(11) C(16) C(17) -3.0(3)
C(12) C(11) C(16) C(15) -3.1(5)
C(12) C(11) C(16) C(17) 174.4(3)
C(11) C(12) C(13) C(14) 0.0(6)
C(12) C(13) C(14) C(15) -2.3(7)
C(13) C(14) C(15) C(16) 1.8(6)
C(14) C(15) C(16) C(11) 0.8(5)
C(14) C(15) C(16) C(17) -175.8(4)
C(11) C(16) C(17) N(2) -0.3(4)
C(11) C(16) C(17) C(18) -177.8(3)
C(15) C(16) C(17) N(2) 176.7(3)
C(15) C(16) C(17) C(18) -0.8(6)
N(2) C(17) C(18) C(19) -20.6(5)
N(2) C(17) C(18) C(45) 158.2(3)
C(16) C(17) C(18) C(19) 156.6(3)
C(16) C(17) C(18) C(45) -24.6(5)
C(17) C(18) C(19) N(3) 15.0(5)
C(17) C(18) C(19) C(20) -159.3(3)
C(45) C(18) C(19) N(3) -163.8(3)
C(45) C(18) C(19) C(20) 21.9(5)
N(3) C(19) C(20) C(21) -178.7(4)
N(3) C(19) C(20) C(25) -0.6(4)
C(18) C(19) C(20) C(21) -3.6(6)
C(18) C(19) C(20) C(25) 174.4(3)
C(19) C(20) C(21) C(22) 179.8(4)
C(25) C(20) C(21) C(22) 2.0(6)
C(19) C(20) C(25) C(24) 178.0(3)
C(19) C(20) C(25) C(26) 0.3(4)
C(21) C(20) C(25) C(24) -3.7(5)
C(21) C(20) C(25) C(26) 178.7(3)
C(20) C(21) C(22) C(23) 1.4(6)
C(21) C(22) C(23) C(24) -3.1(7)
C(22) C(23) C(24) C(25) 1.4(7)
C(23) C(24) C(25) C(20) 1.9(6)
C(23) C(24) C(25) C(26) 178.8(4)
C(20) C(25) C(26) N(3) 0.1(3)
C(20) C(25) C(26) C(27) 177.6(3)
C(24) C(25) C(26) N(3) -177.1(4)
C(24) C(25) C(26) C(27) 0.4(6)
N(3) C(26) C(27) C(28) 10.3(6)
N(3) C(26) C(27) C(53) -169.0(3)
C(25) C(26) C(27) C(28) -166.8(3)
C(25) C(26) C(27) C(53) 13.9(5)
C(26) C(27) C(28) N(4) -10.3(6)
C(26) C(27) C(28) C(29) 166.2(3)
C(53) C(27) C(28) N(4) 169.0(3)
C(53) C(27) C(28) C(29) -14.5(5)
N(4) C(28) C(29) C(30) 177.6(4)
N(4) C(28) C(29) C(34) -0.4(4)
C(27) C(28) C(29) C(30) 0.6(7)
C(27) C(28) C(29) C(34) -177.3(3)
C(28) C(29) C(30) C(31) -179.6(4)
C(34) C(29) C(30) C(31) -1.8(6)
C(28) C(29) C(34) C(33) -178.5(3)
C(28) C(29) C(34) C(35) 0.3(4)
C(30) C(29) C(34) C(33) 3.2(5)
C(30) C(29) C(34) C(35) -178.0(3)
C(29) C(30) C(31) C(32) -1.4(7)
C(30) C(31) C(32) C(33) 3.4(7)
C(31) C(32) C(33) C(34) -2.0(7)
C(32) C(33) C(34) C(29) -1.2(6)
C(32) C(33) C(34) C(35) -179.7(4)
C(29) C(34) C(35) N(4) -0.1(3)
C(29) C(34) C(35) C(36) -177.1(3)
C(33) C(34) C(35) N(4) 178.4(4)
C(33) C(34) C(35) C(36) 1.5(6)
N(4) C(35) C(36) C(1) -13.2(6)
N(4) C(35) C(36) C(61) 167.3(3)
C(34) C(35) C(36) C(1) 163.3(3)
C(34) C(35) C(36) C(61) -16.2(5)
C(38) C(39) C(40) C(41) -180.0(3)
C(44) C(39) C(40) C(41) -0.6(7)
C(38) C(39) C(44) C(43) 179.6(4)
C(40) C(39) C(44) C(43) 0.2(6)
C(39) C(40) C(41) C(42) 0.4(7)
C(40) C(41) C(42) C(43) 0.2(7)
C(41) C(42) C(43) C(44) -0.6(8)
C(42) C(43) C(44) C(39) 0.4(7)
C(46) C(47) C(48) C(49) 175.7(4)
C(52) C(47) C(48) C(49) -1.6(6)
C(46) C(47) C(52) C(51) -175.4(3)
C(48) C(47) C(52) C(51) 1.9(5)
C(47) C(48) C(49) C(50) 1.0(7)
C(48) C(49) C(50) C(51) -0.7(7)
C(49) C(50) C(51) C(52) 1.1(6)
C(50) C(51) C(52) C(47) -1.7(6)
C(54) C(55) C(56) C(57) -179.5(3)
C(60) C(55) C(56) C(57) 0.1(4)
C(54) C(55) C(60) C(59) 179.1(4)
C(56) C(55) C(60) C(59) -0.5(6)
C(55) C(56) C(57) C(58) 0.0(6)
C(56) C(57) C(58) C(59) 0.2(5)
C(57) C(58) C(59) C(60) -0.6(7)
C(58) C(59) C(60) C(55) 0.8(7)
C(62) C(63) C(64) C(65) 175.6(4)
C(68) C(63) C(64) C(65) 0.0(7)
C(62) C(63) C(68) C(67) -175.4(4)
C(64) C(63) C(68) C(67) -0.0(7)
C(63) C(64) C(65) C(66) -0.0(7)
C(64) C(65) C(66) C(67) -0.0(7)
C(65) C(66) C(67) C(68) 0.0(7)
C(66) C(67) C(68) C(63) 0.0(7)
C(66) C(67) C(68) C(75) -4.1(8)
C(66) C(67) C(68) C(79) 127(1)
C(66) C(67) C(68) C(80) 104(1)
C(66) C(67) C(68) C(81) 1.7(9)
C(66) C(67) C(68) C(82) 58.0(9)
C(78) C(67) C(68) C(63) 1.5(9)
C(78) C(67) C(68) C(75) -2(1)
C(78) C(67) C(68) C(79) 129(1)
C(78) C(67) C(68) C(80) 106(1)
C(78) C(67) C(68) C(81) 3(1)
C(78) C(67) C(68) C(82) 59(1)
C(79) C(67) C(68) C(63) -127.9(9)
C(79) C(67) C(68) C(75) -132.0(9)
C(79) C(67) C(68) C(80) -23(1)
C(79) C(67) C(68) C(81) -126(1)
C(79) C(67) C(68) C(82) -69(1)
C(80) C(67) C(68) C(63) -104(1)
C(80) C(67) C(68) C(75) -109(1)
C(80) C(67) C(68) C(79) 23(1)
C(80) C(67) C(68) C(81) -103(1)
C(80) C(67) C(68) C(82) -46(1)
C(83) C(67) C(68) C(63) -55.8(5)
C(83) C(67) C(68) C(75) -59.9(6)
C(83) C(67) C(68) C(79) 72(1)
C(83) C(67) C(68) C(80) 49(1)
C(83) C(67) C(68) C(81) -54.1(8)
C(83) C(67) C(68) C(82) 2.2(9)
C(68) C(67) C(78) C(65) -2(1)
C(68) C(67) C(78) C(66) -7(2)
C(68) C(67) C(78) C(77) 19(1)
C(68) C(67) C(78) C(79) -89(1)
C(68) C(67) C(78) C(83) -65.3(8)
C(68) C(67) C(78) C(84) -40(1)
C(68) C(67) C(78) C(85) 23(1)
C(79) C(67) C(78) C(65) 86(1)
C(79) C(67) C(78) C(66) 81(2)
C(79) C(67) C(78) C(77) 108(1)
C(79) C(67) C(78) C(83) 23(1)
C(79) C(67) C(78) C(84) 48(2)
C(79) C(67) C(78) C(85) 112(1)
C(80) C(67) C(78) C(65) 14(1)
C(80) C(67) C(78) C(66) 9(2)
C(80) C(67) C(78) C(77) 36(1)
C(80) C(67) C(78) C(79) -72(1)
C(80) C(67) C(78) C(83) -48.3(8)
C(80) C(67) C(78) C(84) -23(1)
C(80) C(67) C(78) C(85) 39(1)
C(83) C(67) C(78) C(65) 62.9(5)
C(83) C(67) C(78) C(66) 57(2)
C(83) C(67) C(78) C(77) 84.6(7)
C(83) C(67) C(78) C(79) -23(1)
C(83) C(67) C(78) C(84) 24(1)
C(83) C(67) C(78) C(85) 88.2(9)
C(66) C(67) C(79) C(68) -105.3(9)
C(66) C(67) C(79) C(78) 13.7(8)
C(66) C(67) C(79) C(80) -98(1)
C(66) C(67) C(79) C(82) -55(1)
C(66) C(67) C(79) C(83) -9(1)
C(68) C(67) C(79) C(78) 118(1)
C(68) C(67) C(79) C(80) 6.6(5)
C(68) C(67) C(79) C(82) 50.1(6)
C(68) C(67) C(79) C(83) 95.8(8)
C(78) C(67) C(79) C(68) -118(1)
C(78) C(67) C(79) C(80) -112(1)
C(78) C(67) C(79) C(82) -68(1)
C(78) C(67) C(79) C(83) -23(1)
C(80) C(67) C(79) C(68) -6.6(4)
C(80) C(67) C(79) C(78) 112(1)
C(80) C(67) C(79) C(82) 43.4(7)
C(80) C(67) C(79) C(83) 89.2(9)
C(83) C(67) C(79) C(68) -95.8(6)
C(83) C(67) C(79) C(78) 23(1)
C(83) C(67) C(79) C(80) -89.2(9)
C(83) C(67) C(79) C(82) -45.8(6)
C(66) C(67) C(80) C(63) -26.5(6)
C(66) C(67) C(80) C(68) -82(1)
C(66) C(67) C(80) C(75) -31.3(7)
C(66) C(67) C(80) C(79) 123(1)
C(66) C(67) C(80) C(81) -24.0(8)
C(66) C(67) C(80) C(82) 37(1)
C(68) C(67) C(80) C(63) 56(1)
C(68) C(67) C(80) C(75) 51(1)
C(68) C(67) C(80) C(79) -153(2)
C(68) C(67) C(80) C(81) 58(1)
C(68) C(67) C(80) C(82) 119(2)
C(78) C(67) C(80) C(63) -28.3(8)
C(78) C(67) C(80) C(68) -84(1)
C(78) C(67) C(80) C(75) -33.1(9)
C(78) C(67) C(80) C(79) 122(1)
C(78) C(67) C(80) C(81) -25(1)
C(78) C(67) C(80) C(82) 35(1)
C(79) C(67) C(80) C(63) -150(1)
C(79) C(67) C(80) C(68) 153(2)
C(79) C(67) C(80) C(75) -155(1)
C(79) C(67) C(80) C(81) -147(1)
C(79) C(67) C(80) C(82) -86(1)
C(83) C(67) C(80) C(63) -73.2(4)
C(83) C(67) C(80) C(68) -129(1)
C(83) C(67) C(80) C(75) -78.0(5)
C(83) C(67) C(80) C(79) 77(1)
N(5) C(69) C(70) C(71) -2.1(7)
C(69) C(70) C(71) C(72) 4.0(7)
C(70) C(71) C(72) C(73) -4.2(7)
C(71) C(72) C(73) N(5) 2.6(6)
C(62) C(75) C(76) C(77) 178.9(7)
C(62) C(75) C(80) C(79) -179.0(7)
C(76) C(75) C(80) C(79) 0(1)
C(75) C(76) C(77) C(78) 0(1)
C(76) C(77) C(78) C(79) 0(1)
C(77) C(78) C(79) C(80) 0(1)
C(78) C(79) C(80) C(75) 0(1)
C(62) C(81) C(82) C(83) 171(1)
C(62) C(81) C(86) C(85) -171(1)
C(63) C(82) C(83) C(66) 21(2)
C(81) C(82) C(83) C(84) 0(2)
C(82) C(83) C(84) C(85) 0(2)
C(83) C(84) C(85) C(86) 0(3)
C(84) C(85) C(86) C(81) 0(3)
