#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/35/7153544.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_7153544
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         'C78 H60 N4 O2 Zn '
_chemical_formula_sum            'C78 H60 N4 O2 Zn'
_chemical_formula_weight         1150.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.893(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.864(8)
_cell_length_b                   11.647(2)
_cell_length_c                   18.709(5)
_cell_measurement_reflns_used    6770
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     5944(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  'SHELXL-97 and PLATON SQUEEZE'
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9834
_diffrn_measured_fraction_theta_max 0.9834
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29851
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[s²(Fo²)+(0.1857P)²+3.2778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2950
_refine_ls_wR_factor_ref         0.3209
_reflns_number_gt                3899
_reflns_number_total             6725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412688bsup1.cif
_cod_data_source_block           '__Zn-1/2MeOH'
_cod_original_cell_volume        5944(3)
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      c_1_2/c_1
_cod_original_formula_sum        'C78 H60 N4 O2 Zn '
_cod_database_code               7153544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.50491(6) 0.50161(16) 0.52118(6) 0.0473(5) Uani 0.50 1 d PU
N1 N 0.43048(12) 0.5473(3) 0.4795(2) 0.0509(8) Uani 1 1 d U
N2 N 0.52645(12) 0.6565(3) 0.5520(2) 0.0512(8) Uani 1 1 d U
C1 C 0.39040(16) 0.4778(4) 0.4518(3) 0.0549(11) Uani 1 1 d U
C2 C 0.35138(16) 0.5349(4) 0.4610(3) 0.0617(12) Uani 1 1 d U
C3 C 0.29997(18) 0.5122(4) 0.4475(3) 0.0671(13) Uani 1 1 d U
H1 H 0.2875 0.4342 0.4250 0.081 Uiso 1 1 calc R
C4 C 0.30071(19) 0.5344(5) 0.5281(3) 0.0692(13) Uani 1 1 d U
H2 H 0.2894 0.4795 0.5532 0.083 Uiso 1 1 calc R
C5 C 0.3184(2) 0.6370(5) 0.5612(4) 0.0900(17) Uani 1 1 d U
H3 H 0.3209 0.6607 0.6115 0.108 Uiso 1 1 calc R
C6 C 0.3342(2) 0.7117(5) 0.5114(5) 0.0940(19) Uani 1 1 d U
H4 H 0.3479 0.7875 0.5372 0.113 Uiso 1 1 calc R
C7 C 0.36965(18) 0.6414(4) 0.4922(4) 0.0689(13) Uani 1 1 d U
C8 C 0.41883(17) 0.6490(4) 0.5046(3) 0.0604(11) Uani 1 1 d U
C9 C 0.44958(16) 0.7433(4) 0.5366(3) 0.0552(11) Uani 1 1 d U
C10 C 0.50102(16) 0.7448(3) 0.5650(3) 0.0537(10) Uani 1 1 d U
C11 C 0.53404(16) 0.8341(4) 0.6115(3) 0.0526(10) Uani 1 1 d U
C12 C 0.53241(19) 0.9486(5) 0.6502(3) 0.0701(13) Uani 1 1 d U
H5 H 0.4984 0.9732 0.6365 0.084 Uiso 1 1 calc R
C13 C 0.5652(3) 0.9293(7) 0.7415(4) 0.104(2) Uani 1 1 d U
H6 H 0.5545 0.9426 0.7809 0.124 Uiso 1 1 calc R
C14 C 0.6117(3) 0.8908(7) 0.7606(4) 0.118(3) Uani 1 1 d U
H7 H 0.6362 0.8742 0.8141 0.142 Uiso 1 1 calc R
C15 C 0.61926(19) 0.8780(6) 0.6848(4) 0.0865(18) Uani 1 1 d U
H8 H 0.6529 0.8511 0.6979 0.104 Uiso 1 1 calc R
C16 C 0.58012(17) 0.7995(4) 0.6291(3) 0.0592(11) Uani 1 1 d U
C17 C 0.57528(15) 0.6920(4) 0.5892(3) 0.0496(9) Uani 1 1 d U
C18 C 0.61330(16) 0.6304(4) 0.5851(3) 0.0550(11) Uani 1 1 d U
C19 C 0.2880(2) 0.7226(6) 0.4277(5) 0.104(2) Uani 1 1 d U
H9 H 0.2625 0.7664 0.4340 0.125 Uiso 1 1 calc R
H10 H 0.2966 0.7662 0.3907 0.125 Uiso 1 1 calc R
C20 C 0.26825(19) 0.6115(6) 0.3920(4) 0.0862(16) Uani 1 1 d U
H11 H 0.2674 0.6056 0.3386 0.103 Uiso 1 1 calc R
H12 H 0.2342 0.6044 0.3837 0.103 Uiso 1 1 calc R
C21 C 0.42751(17) 0.8482(4) 0.5442(3) 0.0586(11) Uani 1 1 d U
C22 C 0.40860(18) 0.9377(4) 0.5460(3) 0.0606(12) Uani 1 1 d U
C23 C 0.38825(19) 1.0434(4) 0.5557(3) 0.0638(13) Uani 1 1 d U
C24 C 0.4155(3) 1.1448(5) 0.5729(4) 0.0828(16) Uani 1 1 d U
H13 H 0.4466 1.1444 0.5740 0.099 Uiso 1 1 calc R
C25 C 0.3979(3) 1.2450(5) 0.5880(4) 0.099(2) Uani 1 1 d U
H14 H 0.4168 1.3134 0.6006 0.119 Uiso 1 1 calc R
C26 C 0.3524(3) 1.2454(6) 0.5848(4) 0.103(2) Uani 1 1 d U
H15 H 0.3406 1.3142 0.5968 0.124 Uiso 1 1 calc R
C27 C 0.3232(3) 1.1467(6) 0.5644(4) 0.101(2) Uani 1 1 d U
H16 H 0.2913 1.1497 0.5600 0.122 Uiso 1 1 calc R
C28 C 0.3412(2) 1.0433(5) 0.5504(3) 0.0784(15) Uani 1 1 d U
H17 H 0.3222 0.9751 0.5376 0.094 Uiso 1 1 calc R
C29 C 0.6071(2) 0.9970(5) 0.6447(4) 0.0918(18) Uani 1 1 d U
H18 H 0.6313 1.0534 0.6815 0.110 Uiso 1 1 calc R
H19 H 0.6102 0.9944 0.5944 0.110 Uiso 1 1 calc R
C30 C 0.5591(2) 1.0348(5) 0.6259(4) 0.0746(14) Uani 1 1 d U
H20 H 0.5403 1.0490 0.5670 0.090 Uiso 1 1 calc R
H21 H 0.5614 1.1083 0.6541 0.090 Uiso 1 1 calc R
C31 C 0.65980(17) 0.6863(4) 0.6178(3) 0.0570(11) Uani 1 1 d U
C32 C 0.69853(18) 0.7351(4) 0.6454(3) 0.0631(12) Uani 1 1 d U
C33 C 0.74354(19) 0.7971(5) 0.6808(3) 0.0688(13) Uani 1 1 d U
C34 C 0.7877(2) 0.7357(5) 0.7236(4) 0.0826(17) Uani 1 1 d U
H22 H 0.7875 0.6544 0.7272 0.099 Uiso 1 1 calc R
C35 C 0.8320(2) 0.7971(6) 0.7610(4) 0.0866(17) Uani 1 1 d U
H23 H 0.8618 0.7567 0.7912 0.104 Uiso 1 1 calc R
C36 C 0.8328(2) 0.9152(6) 0.7545(4) 0.0824(16) Uani 1 1 d U
H24 H 0.8630 0.9557 0.7798 0.099 Uiso 1 1 calc R
C37 C 0.7877(3) 0.9760(5) 0.7092(4) 0.0805(15) Uani 1 1 d U
H25 H 0.7877 1.0572 0.7042 0.097 Uiso 1 1 calc R
C38 C 0.7444(2) 0.9156(5) 0.6731(3) 0.0721(13) Uani 1 1 d U
H26 H 0.7146 0.9557 0.6422 0.086 Uiso 1 1 calc R
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Zn1 N1 93.47(16) . 5_666
N2 Zn1 N1 92.20(16) . .
N1 Zn1 N1 160.71(6) 5_666 .
N2 Zn1 N2 162.40(8) . 5_666
N1 Zn1 N2 84.97(15) 5_666 5_666
N1 Zn1 N2 84.06(15) . 5_666
C1 N1 C8 107.6(3) . .
C1 N1 Zn1 122.6(3) . 5_666
C8 N1 Zn1 129.7(3) . 5_666
C1 N1 Zn1 128.8(3) . .
C8 N1 Zn1 120.0(3) . .
C10 N2 C17 105.1(4) . .
C10 N2 Zn1 127.4(3) . .
C17 N2 Zn1 124.8(3) . .
C10 N2 Zn1 127.2(3) . 5_666
C17 N2 Zn1 127.5(2) . 5_666
N1 C1 C18 124.4(3) . 5_666
N1 C1 C2 109.9(4) . .
C18 C1 C2 125.6(5) 5_666 .
C7 C2 C1 105.3(4) . .
C7 C2 C3 114.8(4) . .
C1 C2 C3 139.9(5) . .
C2 C3 C4 106.1(5) . .
C2 C3 C20 105.5(4) . .
C4 C3 C20 104.4(4) . .
C2 C3 H1 113.4 . .
C4 C3 H1 113.4 . .
C20 C3 H1 113.4 . .
C5 C4 C3 115.0(6) . .
C5 C4 H2 122.5 . .
C3 C4 H2 122.5 . .
C4 C5 C6 114.1(6) . .
C4 C5 H3 122.9 . .
C6 C5 H3 122.9 . .
C5 C6 C7 107.8(4) . .
C5 C6 C19 105.1(5) . .
C7 C6 C19 103.1(5) . .
C5 C6 H4 113.3 . .
C7 C6 H4 113.3 . .
C19 C6 H4 113.3 . .
C2 C7 C8 108.6(4) . .
C2 C7 C6 112.6(4) . .
C8 C7 C6 138.4(5) . .
N1 C8 C9 126.1(4) . .
N1 C8 C7 108.5(4) . .
C9 C8 C7 125.4(4) . .
C8 C9 C10 126.2(4) . .
C8 C9 C21 117.0(4) . .
C10 C9 C21 116.8(4) . .
N2 C10 C9 123.5(4) . .
N2 C10 C11 110.2(4) . .
C9 C10 C11 126.2(4) . .
C16 C11 C10 107.4(4) . .
C16 C11 C12 113.9(4) . .
C10 C11 C12 138.5(4) . .
C30 C12 C11 107.2(4) . .
C30 C12 C13 105.4(5) . .
C11 C12 C13 104.4(4) . .
C30 C12 H5 113.1 . .
C11 C12 H5 113.1 . .
C13 C12 H5 113.1 . .
C14 C13 C12 113.4(5) . .
C14 C13 H6 123.3 . .
C12 C13 H6 123.3 . .
C13 C14 C15 112.2(5) . .
C13 C14 H7 123.9 . .
C15 C14 H7 123.9 . .
C16 C15 C29 106.2(4) . .
C16 C15 C14 106.3(6) . .
C29 C15 C14 104.6(5) . .
C16 C15 H8 113.0 . .
C29 C15 H8 113.0 . .
C14 C15 H8 113.0 . .
C11 C16 C17 106.9(4) . .
C11 C16 C15 113.8(4) . .
C17 C16 C15 139.3(4) . .
N2 C17 C18 123.7(4) . .
N2 C17 C16 110.2(3) . .
C18 C17 C16 126.1(4) . .
C17 C18 C1 127.0(4) . 5_666
C17 C18 C31 116.1(4) . .
C1 C18 C31 116.8(3) 5_666 .
C20 C19 C6 112.4(5) . .
C20 C19 H9 109.1 . .
C6 C19 H9 109.1 . .
C20 C19 H10 109.1 . .
C6 C19 H10 109.1 . .
H9 C19 H10 107.9 . .
C19 C20 C3 110.9(5) . .
C19 C20 H11 109.5 . .
C3 C20 H11 109.5 . .
C19 C20 H12 109.5 . .
C3 C20 H12 109.5 . .
H11 C20 H12 108.0 . .
C22 C21 C9 176.1(5) . .
C21 C22 C23 174.9(5) . .
C24 C23 C28 120.4(5) . .
C24 C23 C22 120.2(5) . .
C28 C23 C22 119.3(6) . .
C25 C24 C23 120.8(6) . .
C25 C24 H13 119.6 . .
C23 C24 H13 119.6 . .
C24 C25 C26 119.3(7) . .
C24 C25 H14 120.4 . .
C26 C25 H14 120.4 . .
C25 C26 C27 121.5(5) . .
C25 C26 H15 119.3 . .
C27 C26 H15 119.2 . .
C26 C27 C28 119.8(7) . .
C26 C27 H16 120.1 . .
C28 C27 H16 120.1 . .
C27 C28 C23 118.2(7) . .
C27 C28 H17 120.9 . .
C23 C28 H17 120.9 . .
C30 C29 C15 112.8(5) . .
C30 C29 H18 109.0 . .
C15 C29 H18 109.0 . .
C30 C29 H19 109.0 . .
C15 C29 H19 109.0 . .
H18 C29 H19 107.8 . .
C29 C30 C12 112.0(5) . .
C29 C30 H20 109.2 . .
C12 C30 H20 109.2 . .
C29 C30 H21 109.2 . .
C12 C30 H21 109.2 . .
H20 C30 H21 107.9 . .
C32 C31 C18 178.9(4) . .
C31 C32 C33 176.7(5) . .
C38 C33 C34 120.1(5) . .
C38 C33 C32 121.2(5) . .
C34 C33 C32 118.7(5) . .
C35 C34 C33 118.8(6) . .
C35 C34 H22 120.6 . .
C33 C34 H22 120.6 . .
C36 C35 C34 121.1(6) . .
C36 C35 H23 119.5 . .
C34 C35 H23 119.5 . .
C35 C36 C37 119.4(5) . .
C35 C36 H24 120.3 . .
C37 C36 H24 120.3 . .
C38 C37 C36 119.3(6) . .
C38 C37 H25 120.3 . .
C36 C37 H25 120.3 . .
C37 C38 C33 121.2(6) . .
C37 C38 H26 119.4 . .
C33 C38 H26 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 1.916(4) .
Zn1 N1 2.079(3) 5_666
Zn1 N1 2.119(4) .
Zn1 N2 2.227(4) 5_666
N1 C1 1.361(6) .
N1 C8 1.383(5) .
N2 C10 1.383(5) .
N2 C17 1.395(6) .
C1 C18 1.416(7) 5_666
C1 C2 1.454(5) .
C2 C7 1.375(7) .
C2 C3 1.508(7) .
C3 C4 1.521(8) .
C3 C20 1.556(8) .
C3 H1 1.0000 .
C4 C5 1.339(8) .
C4 H2 0.9500 .
C5 C6 1.512(9) .
C5 H3 0.9500 .
C6 C7 1.538(6) .
C6 C19 1.552(10) .
C6 H4 1.0000 .
C7 C8 1.427(6) .
C8 C9 1.391(7) .
C9 C10 1.419(6) .
C9 C21 1.437(5) .
C10 C11 1.430(7) .
C11 C16 1.362(6) .
C11 C12 1.530(6) .
C12 C30 1.499(8) .
C12 C13 1.542(8) .
C12 H5 1.0000 .
C13 C14 1.382(8) .
C13 H6 0.9500 .
C14 C15 1.549(9) .
C14 H7 0.9500 .
C15 C16 1.484(8) .
C15 C29 1.537(9) .
C15 H8 1.0000 .
C16 C17 1.430(6) .
C17 C18 1.408(5) .
C18 C31 1.427(7) .
C19 C20 1.453(10) .
C19 H9 0.9900 .
C19 H10 0.9900 .
C20 H11 0.9900 .
C20 H12 0.9900 .
C21 C22 1.203(6) .
C22 C23 1.432(6) .
C23 C24 1.398(9) .
C23 C28 1.408(8) .
C24 C25 1.373(8) .
C24 H13 0.9500 .
C25 C26 1.376(11) .
C25 H14 0.9500 .
C26 C27 1.399(11) .
C26 H15 0.9500 .
C27 C28 1.401(7) .
C27 H16 0.9500 .
C28 H17 0.9500 .
C29 C30 1.422(8) .
C29 H18 0.9900 .
C29 H19 0.9900 .
C30 H20 0.9900 .
C30 H21 0.9900 .
C31 C32 1.200(7) .
C32 C33 1.425(7) .
C33 C38 1.389(8) .
C33 C34 1.410(8) .
C34 C35 1.404(8) .
C34 H22 0.9500 .
C35 C36 1.383(9) .
C35 H23 0.9500 .
C36 C37 1.432(9) .
C36 H24 0.9500 .
C37 C38 1.375(9) .
C37 H25 0.9500 .
C38 H26 0.9500 .
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_4
N2 Zn1 N1 C1 -174.7(4) . .
N2 Zn1 N1 C8 -18.9(3) . .
N1 Zn1 N1 C8 -126.0(4) 5_666 .
N2 Zn1 N1 C8 178.4(3) 5_666 .
N1 Zn1 N2 C10 -179.8(4) 5_666 .
N1 Zn1 N2 C10 18.7(4) . .
N2 Zn1 N2 C10 95.9(5) 5_666 .
N1 Zn1 N2 C17 -20.8(3) 5_666 .
N1 Zn1 N2 C17 177.7(3) . .
N2 Zn1 N2 C17 -105.1(4) 5_666 .
C8 N1 C1 C18 174.7(4) . 5_666
Zn1 N1 C1 C18 -4.5(6) 5_666 5_666
Zn1 N1 C1 C18 -27.1(6) . 5_666
C8 N1 C1 C2 -1.5(5) . .
Zn1 N1 C1 C2 179.3(3) 5_666 .
Zn1 N1 C1 C2 156.7(3) . .
N1 C1 C2 C7 2.1(5) . .
C18 C1 C2 C7 -174.0(5) 5_666 .
N1 C1 C2 C3 -177.5(6) . .
C18 C1 C2 C3 6.4(9) 5_666 .
C7 C2 C3 C4 -54.7(6) . .
C1 C2 C3 C4 124.9(7) . .
C7 C2 C3 C20 55.6(6) . .
C1 C2 C3 C20 -124.8(7) . .
C2 C3 C4 C5 53.2(6) . .
C20 C3 C4 C5 -57.9(6) . .
C3 C4 C5 C6 0.3(7) . .
C4 C5 C6 C7 -52.7(7) . .
C4 C5 C6 C19 56.7(6) . .
C1 C2 C7 C8 -1.9(6) . .
C3 C2 C7 C8 177.8(4) . .
C1 C2 C7 C6 -176.2(5) . .
C3 C2 C7 C6 3.5(7) . .
C5 C6 C7 C2 50.3(7) . .
C19 C6 C7 C2 -60.6(6) . .
C5 C6 C7 C8 -121.5(7) . .
C19 C6 C7 C8 127.6(7) . .
C1 N1 C8 C9 -179.6(4) . .
Zn1 N1 C8 C9 -0.4(7) 5_666 .
Zn1 N1 C8 C9 19.9(6) . .
C1 N1 C8 C7 0.2(5) . .
Zn1 N1 C8 C7 179.4(3) 5_666 .
Zn1 N1 C8 C7 -160.2(3) . .
C2 C7 C8 N1 1.1(6) . .
C6 C7 C8 N1 173.2(7) . .
C2 C7 C8 C9 -179.0(5) . .
C6 C7 C8 C9 -7.0(10) . .
N1 C8 C9 C10 -14.2(8) . .
C7 C8 C9 C10 166.0(5) . .
N1 C8 C9 C21 168.2(4) . .
C7 C8 C9 C21 -11.7(7) . .
C17 N2 C10 C9 179.9(4) . .
Zn1 N2 C10 C9 -17.9(6) . .
Zn1 N2 C10 C9 4.3(6) 5_666 .
C17 N2 C10 C11 -1.1(4) . .
Zn1 N2 C10 C11 161.2(3) . .
Zn1 N2 C10 C11 -176.6(3) 5_666 .
C8 C9 C10 N2 11.5(7) . .
C21 C9 C10 N2 -170.8(4) . .
C8 C9 C10 C11 -167.4(4) . .
C21 C9 C10 C11 10.3(6) . .
N2 C10 C11 C16 -1.7(5) . .
C9 C10 C11 C16 177.4(4) . .
N2 C10 C11 C12 -176.2(5) . .
C9 C10 C11 C12 2.9(8) . .
C16 C11 C12 C30 54.4(5) . .
C10 C11 C12 C30 -131.4(6) . .
C16 C11 C12 C13 -57.1(6) . .
C10 C11 C12 C13 117.2(6) . .
C30 C12 C13 C14 -58.5(8) . .
C11 C12 C13 C14 54.2(9) . .
C12 C13 C14 C15 0.6(11) . .
C13 C14 C15 C16 -56.2(9) . .
C13 C14 C15 C29 56.0(9) . .
C10 C11 C16 C17 3.6(5) . .
C12 C11 C16 C17 179.6(4) . .
C10 C11 C16 C15 -173.8(4) . .
C12 C11 C16 C15 2.3(6) . .
C29 C15 C16 C11 -56.4(6) . .
C14 C15 C16 C11 54.7(6) . .
C29 C15 C16 C17 127.5(6) . .
C14 C15 C16 C17 -121.4(6) . .
C10 N2 C17 C18 -175.1(4) . .
Zn1 N2 C17 C18 22.0(6) . .
Zn1 N2 C17 C18 0.4(6) 5_666 .
C10 N2 C17 C16 3.3(5) . .
Zn1 N2 C17 C16 -159.5(3) . .
Zn1 N2 C17 C16 178.9(3) 5_666 .
C11 C16 C17 N2 -4.4(5) . .
C15 C16 C17 N2 171.9(6) . .
C11 C16 C17 C18 174.0(4) . .
C15 C16 C17 C18 -9.7(9) . .
N2 C17 C18 C1 -4.0(7) . 5_666
C16 C17 C18 C1 177.8(4) . 5_666
N2 C17 C18 C31 172.3(4) . .
C16 C17 C18 C31 -5.9(6) . .
C5 C6 C19 C20 -54.7(6) . .
C7 C6 C19 C20 58.1(6) . .
C6 C19 C20 C3 -1.3(7) . .
C2 C3 C20 C19 -55.4(6) . .
C4 C3 C20 C19 56.2(6) . .
C28 C23 C24 C25 2.7(8) . .
C22 C23 C24 C25 -175.4(5) . .
C23 C24 C25 C26 -1.1(9) . .
C24 C25 C26 C27 -1.7(10) . .
C25 C26 C27 C28 3.0(10) . .
C26 C27 C28 C23 -1.4(9) . .
C24 C23 C28 C27 -1.4(8) . .
C22 C23 C28 C27 176.7(5) . .
C16 C15 C29 C30 55.3(6) . .
C14 C15 C29 C30 -56.9(6) . .
C15 C29 C30 C12 0.1(7) . .
C11 C12 C30 C29 -53.7(6) . .
C13 C12 C30 C29 57.1(6) . .
C38 C33 C34 C35 2.7(8) . .
C32 C33 C34 C35 -177.7(5) . .
C33 C34 C35 C36 -1.7(9) . .
C34 C35 C36 C37 0.3(9) . .
C35 C36 C37 C38 0.0(9) . .
C36 C37 C38 C33 1.1(8) . .
C34 C33 C38 C37 -2.5(8) . .
C32 C33 C38 C37 178.0(5) . .
