#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053198.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_7053198
loop_
_publ_author_name
'Marets, N.'
'Bulach, V.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: chiral 1- and 2-D zinc coordination networks based
 on chiral porphyrins bearing pyridyl and ethynylpyridyl appended units
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3549
_journal_paper_doi               10.1039/c3nj00591g
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C54 H42 N6 O2 Zn'
_chemical_formula_weight         872.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.639(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9454(3)
_cell_length_b                   17.1422(6)
_cell_length_c                   11.7118(4)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.23
_cell_volume                     2166.44(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50660
_diffrn_reflns_theta_full        30.20
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         12469
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0622P)²+0.7292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                9771
_reflns_number_total             12469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00591g.txt
_cod_data_source_block           compound(S,S)-2-Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7053198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.24714(3) 0.11164(4) 0.24449(3) 0.02022(7) Uani 1 1 d .
N1 N 0.3522(2) 0.01561(17) 0.3077(2) 0.0204(6) Uani 1 1 d .
N2 N 0.1959(2) 0.05636(17) 0.0874(2) 0.0193(5) Uani 1 1 d .
N3 N 0.1398(2) 0.20667(16) 0.1812(2) 0.0197(5) Uani 1 1 d .
N4 N 0.2979(2) 0.16722(17) 0.4014(2) 0.0213(6) Uani 1 1 d .
C1 C 0.4131(3) 0.0057(2) 0.4189(3) 0.0222(7) Uani 1 1 d .
C2 C 0.4638(3) -0.0727(2) 0.4308(3) 0.0301(8) Uani 1 1 d .
H2 H 0.5090 -0.0953 0.4992 0.036 Uiso 1 1 calc R
C3 C 0.4347(3) -0.1075(2) 0.3270(3) 0.0278(7) Uani 1 1 d .
H3 H 0.4571 -0.1588 0.3079 0.033 Uiso 1 1 calc R
C4 C 0.3636(3) -0.0527(2) 0.2501(3) 0.0204(6) Uani 1 1 d .
C5 C 0.3120(3) -0.0666(2) 0.1337(3) 0.0226(7) Uani 1 1 d .
C6 C 0.2335(3) -0.0163(2) 0.0584(3) 0.0201(6) Uani 1 1 d .
C7 C 0.1843(3) -0.0321(2) -0.0621(3) 0.0249(7) Uani 1 1 d .
H7 H 0.1947 -0.0786 -0.1035 0.030 Uiso 1 1 calc R
C8 C 0.1205(3) 0.0323(2) -0.1043(3) 0.0237(7) Uani 1 1 d .
H8 H 0.0778 0.0393 -0.1812 0.028 Uiso 1 1 calc R
C9 C 0.1292(3) 0.0880(2) -0.0119(3) 0.0221(7) Uani 1 1 d .
C10 C 0.0754(3) 0.1630(2) -0.0212(3) 0.0235(7) Uani 1 1 d .
C11 C 0.0785(3) 0.2174(2) 0.0707(3) 0.0220(7) Uani 1 1 d .
C12 C 0.0203(3) 0.2941(2) 0.0608(3) 0.0282(7) Uani 1 1 d .
H12 H -0.0270 0.3164 -0.0067 0.034 Uiso 1 1 calc R
C13 C 0.0469(3) 0.3275(2) 0.1674(3) 0.0290(7) Uani 1 1 d .
H13 H 0.0200 0.3772 0.1894 0.035 Uiso 1 1 calc R
C14 C 0.1241(3) 0.2728(2) 0.2407(3) 0.0232(7) Uani 1 1 d .
C15 C 0.1789(3) 0.2887(2) 0.3572(3) 0.0211(6) Uani 1 1 d .
C16 C 0.2626(3) 0.2398(2) 0.4302(3) 0.0212(6) Uani 1 1 d .
C17 C 0.3183(3) 0.2582(2) 0.5477(3) 0.0249(7) Uani 1 1 d .
H17 H 0.3097 0.3055 0.5879 0.030 Uiso 1 1 calc R
C18 C 0.3852(3) 0.1948(2) 0.5894(3) 0.0268(7) Uani 1 1 d .
H18 H 0.4325 0.1892 0.6647 0.032 Uiso 1 1 calc R
C19 C 0.3711(3) 0.13723(19) 0.4975(3) 0.0193(7) Uani 1 1 d .
C20 C 0.4225(3) 0.0606(2) 0.5087(3) 0.0218(7) Uani 1 1 d .
C21 C 0.3485(3) -0.1375(2) 0.0816(3) 0.0249(7) Uani 1 1 d .
C22 C 0.3852(3) -0.1910(2) 0.0340(3) 0.0285(7) Uani 1 1 d .
C23 C 0.5504(3) 0.2583(2) 0.0342(3) 0.0256(7) Uani 1 1 d .
C24 C 0.5338(3) 0.1789(2) 0.0153(3) 0.0342(8) Uani 1 1 d .
H24 H 0.5699 0.1533 -0.0429 0.041 Uiso 1 1 calc R
C25 C 0.4633(3) 0.1372(2) 0.0829(3) 0.0325(9) Uani 1 1 d .
H25 H 0.4529 0.0828 0.0692 0.039 Uiso 1 1 calc R
N5 N 0.4099(2) 0.16899(18) 0.1654(2) 0.0241(6) Uani 1 1 d .
C26 C 0.4306(3) 0.2457(2) 0.1863(3) 0.0270(7) Uani 1 1 d .
H26 H 0.3964 0.2690 0.2474 0.032 Uiso 1 1 calc R
C27 C 0.4988(3) 0.2920(2) 0.1240(3) 0.0275(7) Uani 1 1 d .
H27 H 0.5104 0.3459 0.1416 0.033 Uiso 1 1 calc R
C28 C 0.0170(3) 0.1883(2) -0.1396(3) 0.0233(7) Uani 1 1 d .
C29 C -0.1081(3) 0.2054(2) -0.1716(3) 0.0323(8) Uani 1 1 d .
H29 H -0.1605 0.2027 -0.1147 0.039 Uiso 1 1 calc R
C30 C -0.1589(3) 0.2262(3) -0.2834(3) 0.0352(9) Uani 1 1 d .
H30 H -0.2451 0.2368 -0.3025 0.042 Uiso 1 1 calc R
C31 C -0.0838(3) 0.2317(2) -0.3682(3) 0.0261(7) Uani 1 1 d .
C32 C 0.0429(3) 0.2160(2) -0.3371(3) 0.0272(7) Uani 1 1 d .
H32 H 0.0957 0.2203 -0.3935 0.033 Uiso 1 1 calc R
C33 C 0.0913(3) 0.1945(2) -0.2263(3) 0.0252(7) Uani 1 1 d .
H33 H 0.1774 0.1835 -0.2073 0.030 Uiso 1 1 calc R
O1 O -0.1202(2) 0.2515(2) -0.48096(19) 0.0377(7) Uani 1 1 d .
C34 C -0.2470(3) 0.2782(2) -0.5196(3) 0.0354(8) Uani 1 1 d .
H34 H -0.2744 0.3104 -0.4573 0.042 Uiso 1 1 calc R
C35 C -0.3351(4) 0.2105(3) -0.5490(4) 0.0602(13) Uani 1 1 d .
H35A H -0.3354 0.1791 -0.4781 0.072 Uiso 1 1 calc R
H35B H -0.4198 0.2315 -0.5729 0.072 Uiso 1 1 calc R
C36 C -0.3064(4) 0.1585(3) -0.6413(5) 0.0762(15) Uani 1 1 d .
H36A H -0.3058 0.1888 -0.7121 0.114 Uiso 1 1 calc R
H36B H -0.3695 0.1175 -0.6561 0.114 Uiso 1 1 calc R
H36C H -0.2248 0.1347 -0.6168 0.114 Uiso 1 1 calc R
C37 C -0.2351(4) 0.3311(3) -0.6252(3) 0.0520(10) Uani 1 1 d .
H37A H -0.1801 0.3750 -0.5996 0.078 Uiso 1 1 calc R
H37B H -0.3172 0.3509 -0.6594 0.078 Uiso 1 1 calc R
H37C H -0.2007 0.3007 -0.6832 0.078 Uiso 1 1 calc R
C38 C 0.1400(3) 0.3578(2) 0.4098(3) 0.0238(7) Uani 1 1 d .
C39 C -0.1010(3) -0.0890(3) 0.5395(3) 0.0300(8) Uani 1 1 d .
C40 C -0.0423(3) -0.0377(2) 0.4680(3) 0.0257(7) Uani 1 1 d .
C41 C -0.0206(4) 0.0407(2) 0.4907(3) 0.0353(9) Uani 1 1 d .
H41 H -0.0476 0.0649 0.5551 0.042 Uiso 1 1 calc R
C42 C 0.0416(3) 0.0836(2) 0.4174(3) 0.0355(9) Uani 1 1 d .
H42 H 0.0542 0.1377 0.4325 0.043 Uiso 1 1 calc R
N6 N 0.0846(2) 0.05302(18) 0.3269(2) 0.0254(6) Uani 1 1 d .
C43 C 0.0620(3) -0.0220(2) 0.3050(3) 0.0269(7) Uani 1 1 d .
H43 H 0.0907 -0.0446 0.2403 0.032 Uiso 1 1 calc R
C44 C -0.0009(3) -0.0690(2) 0.3708(3) 0.0295(8) Uani 1 1 d .
H44 H -0.0160 -0.1221 0.3504 0.035 Uiso 1 1 calc R
C45 C 0.4820(3) 0.0374(2) 0.6270(3) 0.0238(7) Uani 1 1 d .
C46 C 0.4115(3) 0.0302(2) 0.7146(3) 0.0292(8) Uani 1 1 d .
H46 H 0.3249 0.0400 0.6977 0.035 Uiso 1 1 calc R
C47 C 0.4641(3) 0.0091(2) 0.8251(3) 0.0316(8) Uani 1 1 d .
H47 H 0.4138 0.0048 0.8835 0.038 Uiso 1 1 calc R
C48 C 0.5911(3) -0.0059(2) 0.8523(3) 0.0327(8) Uani 1 1 d .
C49 C 0.6630(3) -0.0017(3) 0.7670(3) 0.0409(10) Uani 1 1 d .
H49 H 0.7487 -0.0140 0.7838 0.049 Uiso 1 1 calc R
C50 C 0.6088(3) 0.0209(3) 0.6545(3) 0.0372(9) Uani 1 1 d .
H50 H 0.6591 0.0251 0.5961 0.045 Uiso 1 1 calc R
O2 O 0.6296(2) -0.02796(19) 0.9658(2) 0.0406(7) Uani 1 1 d .
C51 C 0.7573(5) -0.0474(4) 1.0051(5) 0.0825(10) Uani 1 1 d .
H51 H 0.7895 -0.0752 0.9412 0.099 Uiso 1 1 calc R
C52 C 0.7599(5) -0.1033(4) 1.1059(4) 0.0825(10) Uani 1 1 d .
H52A H 0.8464 -0.1193 1.1348 0.099 Uiso 1 1 calc R
H52B H 0.7118 -0.1507 1.0791 0.099 Uiso 1 1 calc R
C53 C 0.7053(4) -0.0656(4) 1.2041(4) 0.0825(10) Uani 1 1 d .
H53A H 0.7425 -0.0140 1.2211 0.124 Uiso 1 1 calc R
H53B H 0.7228 -0.0984 1.2734 0.124 Uiso 1 1 calc R
H53C H 0.6154 -0.0601 1.1809 0.124 Uiso 1 1 calc R
C54 C 0.8301(5) 0.0237(4) 1.0329(5) 0.0825(10) Uani 1 1 d .
H54A H 0.8247 0.0561 0.9633 0.124 Uiso 1 1 calc R
H54B H 0.9169 0.0098 1.0605 0.124 Uiso 1 1 calc R
H54C H 0.7976 0.0527 1.0933 0.124 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
N4 Zn1 N2 179.80(15) . .
N4 Zn1 N3 90.43(11) . .
N2 Zn1 N3 89.37(10) . .
N4 Zn1 N1 89.89(10) . .
N2 Zn1 N1 90.30(11) . .
N3 Zn1 N1 179.17(13) . .
N4 Zn1 N5 92.79(10) . .
N2 Zn1 N5 87.22(10) . .
N3 Zn1 N5 87.25(10) . .
N1 Zn1 N5 93.50(10) . .
N4 Zn1 N6 86.68(10) . .
N2 Zn1 N6 93.31(10) . .
N3 Zn1 N6 93.41(10) . .
N1 Zn1 N6 85.84(10) . .
N5 Zn1 N6 179.16(11) . .
C4 N1 C1 107.0(3) . .
C4 N1 Zn1 126.5(2) . .
C1 N1 Zn1 126.2(2) . .
C6 N2 C9 106.7(2) . .
C6 N2 Zn1 126.1(2) . .
C9 N2 Zn1 126.8(2) . .
C14 N3 C11 106.8(3) . .
C14 N3 Zn1 125.9(2) . .
C11 N3 Zn1 127.1(2) . .
C16 N4 C19 106.9(3) . .
C16 N4 Zn1 126.7(2) . .
C19 N4 Zn1 126.4(2) . .
N1 C1 C20 126.4(3) . .
N1 C1 C2 108.8(3) . .
C20 C1 C2 124.8(3) . .
C3 C2 C1 107.1(3) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 107.4(3) . .
C2 C3 H3 126.3 . .
C4 C3 H3 126.3 . .
N1 C4 C5 124.6(3) . .
N1 C4 C3 109.6(3) . .
C5 C4 C3 125.8(3) . .
C4 C5 C6 127.1(3) . .
C4 C5 C21 117.2(3) . .
C6 C5 C21 115.5(3) . .
N2 C6 C5 125.1(3) . .
N2 C6 C7 109.4(3) . .
C5 C6 C7 125.4(3) . .
C8 C7 C6 106.7(3) . .
C8 C7 H7 126.6 . .
C6 C7 H7 126.6 . .
C7 C8 C9 107.6(3) . .
C7 C8 H8 126.2 . .
C9 C8 H8 126.2 . .
N2 C9 C10 125.4(3) . .
N2 C9 C8 109.5(3) . .
C10 C9 C8 125.0(3) . .
C9 C10 C11 125.7(3) . .
C9 C10 C28 116.5(3) . .
C11 C10 C28 117.7(3) . .
N3 C11 C10 125.1(3) . .
N3 C11 C12 109.6(3) . .
C10 C11 C12 125.3(3) . .
C13 C12 C11 106.5(3) . .
C13 C12 H12 126.8 . .
C11 C12 H12 126.8 . .
C12 C13 C14 106.6(3) . .
C12 C13 H13 126.7 . .
C14 C13 H13 126.7 . .
N3 C14 C15 125.8(3) . .
N3 C14 C13 110.5(3) . .
C15 C14 C13 123.7(3) . .
C16 C15 C14 126.2(3) . .
C16 C15 C38 116.0(3) . .
C14 C15 C38 117.6(3) . .
N4 C16 C15 124.9(3) . .
N4 C16 C17 110.1(3) . .
C15 C16 C17 124.9(3) . .
C18 C17 C16 106.6(3) . .
C18 C17 H17 126.7 . .
C16 C17 H17 126.7 . .
C17 C18 C19 107.2(3) . .
C17 C18 H18 126.4 . .
C19 C18 H18 126.4 . .
N4 C19 C20 126.1(3) . .
N4 C19 C18 109.2(3) . .
C20 C19 C18 124.6(3) . .
C1 C20 C19 124.8(3) . .
C1 C20 C45 119.1(3) . .
C19 C20 C45 116.0(3) . .
C22 C21 C5 173.7(4) . .
C21 C22 C23 165.6(4) . 2_645
C24 C23 C27 117.9(3) . .
C24 C23 C22 124.5(3) . 2_655
C27 C23 C22 117.6(3) . 2_655
C23 C24 C25 118.9(3) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
N5 C25 C24 123.9(4) . .
N5 C25 H25 118.1 . .
C24 C25 H25 118.1 . .
C25 N5 C26 116.8(3) . .
C25 N5 Zn1 124.7(2) . .
C26 N5 Zn1 116.8(2) . .
N5 C26 C27 123.7(3) . .
N5 C26 H26 118.2 . .
C27 C26 H26 118.2 . .
C26 C27 C23 118.8(3) . .
C26 C27 H27 120.6 . .
C23 C27 H27 120.6 . .
C29 C28 C33 116.9(3) . .
C29 C28 C10 124.2(3) . .
C33 C28 C10 118.9(3) . .
C30 C29 C28 122.2(3) . .
C30 C29 H29 118.9 . .
C28 C29 H29 118.9 . .
C29 C30 C31 120.1(3) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
O1 C31 C30 126.7(3) . .
O1 C31 C32 114.7(3) . .
C30 C31 C32 118.6(3) . .
C33 C32 C31 120.5(3) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C28 121.7(3) . .
C32 C33 H33 119.1 . .
C28 C33 H33 119.1 . .
C31 O1 C34 119.3(3) . .
O1 C34 C35 111.6(3) . .
O1 C34 C37 103.2(3) . .
C35 C34 C37 113.7(3) . .
O1 C34 H34 109.4 . .
C35 C34 H34 109.4 . .
C37 C34 H34 109.4 . .
C36 C35 C34 115.1(4) . .
C36 C35 H35A 108.5 . .
C34 C35 H35A 108.5 . .
C36 C35 H35B 108.5 . .
C34 C35 H35B 108.5 . .
H35A C35 H35B 107.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C15 173.4(4) 2_556 .
C38 C39 C40 168.4(4) 2_546 .
C41 C40 C44 117.3(3) . .
C41 C40 C39 124.1(3) . .
C44 C40 C39 118.5(4) . .
C40 C41 C42 118.7(3) . .
C40 C41 H41 120.6 . .
C42 C41 H41 120.6 . .
N6 C42 C41 123.8(4) . .
N6 C42 H42 118.1 . .
C41 C42 H42 118.1 . .
C43 N6 C42 117.0(3) . .
C43 N6 Zn1 117.3(2) . .
C42 N6 Zn1 122.8(2) . .
N6 C43 C44 123.6(3) . .
N6 C43 H43 118.2 . .
C44 C43 H43 118.2 . .
C43 C44 C40 119.5(4) . .
C43 C44 H44 120.3 . .
C40 C44 H44 120.3 . .
C46 C45 C50 117.7(3) . .
C46 C45 C20 120.1(3) . .
C50 C45 C20 122.2(3) . .
C47 C46 C45 121.5(3) . .
C47 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
C46 C47 C48 120.5(3) . .
C46 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C49 C48 O2 126.6(3) . .
C49 C48 C47 119.6(3) . .
O2 C48 C47 113.7(3) . .
C48 C49 C50 119.5(3) . .
C48 C49 H49 120.2 . .
C50 C49 H49 120.2 . .
C45 C50 C49 121.2(3) . .
C45 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
C48 O2 C51 119.8(3) . .
O2 C51 C54 110.1(6) . .
O2 C51 C52 106.6(4) . .
C54 C51 C52 114.5(5) . .
O2 C51 H51 108.5 . .
C54 C51 H51 108.5 . .
C52 C51 H51 108.5 . .
C51 C52 C53 111.1(5) . .
C51 C52 H52A 109.4 . .
C53 C52 H52A 109.4 . .
C51 C52 H52B 109.4 . .
C53 C52 H52B 109.4 . .
H52A C52 H52B 108.0 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.062(3) .
Zn1 N2 2.062(2) .
Zn1 N3 2.071(3) .
Zn1 N1 2.072(3) .
Zn1 N5 2.356(3) .
Zn1 N6 2.383(3) .
N1 C4 1.368(4) .
N1 C1 1.371(4) .
N2 C6 1.372(4) .
N2 C9 1.377(4) .
N3 C14 1.356(4) .
N3 C11 1.367(4) .
N4 C16 1.362(4) .
N4 C19 1.368(4) .
C1 C20 1.402(5) .
C1 C2 1.453(5) .
C2 C3 1.344(5) .
C2 H2 0.9500 .
C3 C4 1.436(5) .
C3 H3 0.9500 .
C4 C5 1.406(4) .
C5 C6 1.417(5) .
C5 C21 1.446(5) .
C6 C7 1.450(4) .
C7 C8 1.355(5) .
C7 H7 0.9500 .
C8 C9 1.435(5) .
C8 H8 0.9500 .
C9 C10 1.410(5) .
C10 C11 1.420(5) .
C10 C28 1.491(4) .
C11 C12 1.458(5) .
C12 C13 1.360(5) .
C12 H12 0.9500 .
C13 C14 1.445(4) .
C13 H13 0.9500 .
C14 C15 1.423(4) .
C15 C16 1.418(5) .
C15 C38 1.431(5) .
C16 C17 1.444(4) .
C17 C18 1.354(5) .
C17 H17 0.9500 .
C18 C19 1.450(5) .
C18 H18 0.9500 .
C19 C20 1.426(5) .
C20 C45 1.483(4) .
C21 C22 1.178(5) .
C22 C23 1.442(5) 2_645
C23 C24 1.386(5) .
C23 C27 1.399(5) .
C23 C22 1.442(5) 2_655
C24 C25 1.391(5) .
C24 H24 0.9500 .
C25 N5 1.328(4) .
C25 H25 0.9500 .
N5 C26 1.349(5) .
C26 C27 1.380(5) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.389(4) .
C28 C33 1.408(4) .
C29 C30 1.381(5) .
C29 H29 0.9500 .
C30 C31 1.395(5) .
C30 H30 0.9500 .
C31 O1 1.357(4) .
C31 C32 1.400(5) .
C32 C33 1.368(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
O1 C34 1.459(4) .
C34 C35 1.511(6) .
C34 C37 1.557(5) .
C34 H34 1.0000 .
C35 C36 1.475(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.204(5) 2_556
C39 C38 1.205(5) 2_546
C39 C40 1.438(5) .
C40 C41 1.384(5) .
C40 C44 1.400(5) .
C41 C42 1.392(5) .
C41 H41 0.9500 .
C42 N6 1.336(4) .
C42 H42 0.9500 .
N6 C43 1.327(5) .
C43 C44 1.376(5) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.389(4) .
C45 C50 1.399(5) .
C46 C47 1.374(4) .
C46 H46 0.9500 .
C47 C48 1.397(5) .
C47 H47 0.9500 .
C48 C49 1.374(5) .
C48 O2 1.378(4) .
C49 C50 1.405(5) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O2 C51 1.435(6) .
C51 C54 1.461(9) .
C51 C52 1.518(7) .
C51 H51 1.0000 .
C52 C53 1.526(8) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
