#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338888.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_4338888
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Metalloporphyrin-based inclusion materials: exploiting ligating
 topologies and hydrogen-bonding backbones in generating new
 supramolecular architectures.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7351
_journal_page_last               7361
_journal_paper_doi               10.1021/ic0702163
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C63.5 H50 N6 O Zn'
_chemical_formula_weight         978.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 109.5620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5279(11)
_cell_length_b                   11.8843(7)
_cell_length_c                   23.8153(15)
_cell_measurement_temperature    100(2)
_cell_volume                     4941.2(5)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14456
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.092(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         5946
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                5452
_reflns_number_total             5946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702163-file005.cif
_cod_data_source_block           kkb447cm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C63.50 H50 N6 O Zn'
_cod_database_code               4338888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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 0.450642(16) 0.46772(3) 0.231760(12) 0.01248(8) Uani 1 1 d .
N1 N 0.34194(13) 0.50789(19) 0.17510(10) 0.0138(5) Uani 1 1 d .
C2 C 0.27593(15) 0.4942(2) 0.18849(12) 0.0143(6) Uani 1 1 d .
C3 C 0.21394(16) 0.5567(2) 0.14654(12) 0.0169(6) Uani 1 1 d .
H3 H 0.1627 0.5619 0.1463 0.020 Uiso 1 1 calc R
C4 C 0.24315(16) 0.6062(2) 0.10793(13) 0.0174(6) Uani 1 1 d .
H4 H 0.2160 0.6526 0.0752 0.021 Uiso 1 1 calc R
C5 C 0.32334(16) 0.5757(2) 0.12536(12) 0.0150(6) Uani 1 1 d .
C6 C 0.37459(16) 0.6134(2) 0.09759(12) 0.0146(6) Uani 1 1 d .
C7 C 0.34078(16) 0.6764(2) 0.04020(12) 0.0164(6) Uani 1 1 d .
C8 C 0.28735(17) 0.6246(3) -0.00876(13) 0.0208(6) Uani 1 1 d .
H8 H 0.2730 0.5487 -0.0057 0.025 Uiso 1 1 calc R
C9 C 0.2549(2) 0.6823(3) -0.06189(14) 0.0258(7) Uani 1 1 d .
H9 H 0.2184 0.6463 -0.0949 0.031 Uiso 1 1 calc R
C10 C 0.27614(19) 0.7929(3) -0.06664(14) 0.0270(7) Uani 1 1 d .
H10 H 0.2538 0.8326 -0.1030 0.032 Uiso 1 1 calc R
C11 C 0.32944(19) 0.8458(3) -0.01895(14) 0.0265(7) Uani 1 1 d .
H11 H 0.3443 0.9212 -0.0226 0.032 Uiso 1 1 calc R
C12 C 0.36131(18) 0.7875(3) 0.03476(14) 0.0223(7) Uani 1 1 d .
H12 H 0.3973 0.8241 0.0678 0.027 Uiso 1 1 calc R
C13 C 0.45391(17) 0.5946(2) 0.11821(12) 0.0160(6) Uani 1 1 d .
C14 C 0.50571(17) 0.6256(3) 0.08678(13) 0.0194(6) Uani 1 1 d .
H14 H 0.4926 0.6653 0.0501 0.023 Uiso 1 1 calc R
C15 C 0.57603(17) 0.5877(3) 0.11919(13) 0.0194(6) Uani 1 1 d .
H15 H 0.6217 0.5960 0.1098 0.023 Uiso 1 1 calc R
C16 C 0.56838(16) 0.5319(2) 0.17087(12) 0.0143(6) Uani 1 1 d .
N17 N 0.49403(13) 0.5388(2) 0.16998(10) 0.0145(5) Uani 1 1 d .
C18 C 0.62794(14) 0.4737(3) 0.21340(11) 0.0148(5) Uani 1 1 d .
C19 C 0.70488(14) 0.4759(3) 0.20538(11) 0.0154(5) Uani 1 1 d .
C20 C 0.72261(17) 0.3975(3) 0.16810(14) 0.0204(6) Uani 1 1 d .
H20 H 0.6867 0.3403 0.1494 0.025 Uiso 1 1 calc R
C21 C 0.79235(18) 0.4027(3) 0.15818(14) 0.0239(7) Uani 1 1 d .
H21 H 0.8038 0.3494 0.1326 0.029 Uiso 1 1 calc R
C22 C 0.84521(16) 0.4856(3) 0.18561(13) 0.0221(7) Uani 1 1 d .
H22 H 0.8927 0.4894 0.1786 0.027 Uiso 1 1 calc R
C23 C 0.82899(18) 0.5622(3) 0.22298(15) 0.0251(7) Uani 1 1 d .
H23 H 0.8654 0.6187 0.2418 0.030 Uiso 1 1 calc R
C24 C 0.75927(17) 0.5573(3) 0.23327(14) 0.0202(6) Uani 1 1 d .
H24 H 0.7487 0.6099 0.2596 0.024 Uiso 1 1 calc R
C25 C 0.62043(16) 0.4068(2) 0.25992(13) 0.0153(6) Uani 1 1 d .
C26 C 0.68090(17) 0.3392(2) 0.29909(13) 0.0179(6) Uani 1 1 d .
H26 H 0.7321 0.3345 0.2992 0.022 Uiso 1 1 calc R
C27 C 0.65117(16) 0.2840(2) 0.33546(13) 0.0170(6) Uani 1 1 d .
H27 H 0.6776 0.2327 0.3660 0.020 Uiso 1 1 calc R
C28 C 0.57186(16) 0.3167(2) 0.31977(12) 0.0151(6) Uani 1 1 d .
N29 N 0.55459(13) 0.3925(2) 0.27343(10) 0.0143(5) Uani 1 1 d .
C30 C 0.52017(16) 0.2740(2) 0.34592(12) 0.0145(6) Uani 1 1 d .
C31 C 0.55053(16) 0.1980(2) 0.39862(13) 0.0156(6) Uani 1 1 d .
C32 C 0.60769(17) 0.2351(3) 0.45008(13) 0.0185(6) Uani 1 1 d .
H32 H 0.6283 0.3086 0.4510 0.022 Uiso 1 1 calc R
C33 C 0.63488(18) 0.1663(3) 0.49987(14) 0.0232(7) Uani 1 1 d .
H33 H 0.6738 0.1927 0.5346 0.028 Uiso 1 1 calc R
C34 C 0.60516(18) 0.0593(3) 0.49877(15) 0.0263(7) Uani 1 1 d .
H34 H 0.6236 0.0124 0.5329 0.032 Uiso 1 1 calc R
C35 C 0.54846(18) 0.0202(3) 0.44802(14) 0.0231(7) Uani 1 1 d .
H35 H 0.5283 -0.0535 0.4474 0.028 Uiso 1 1 calc R
C36 C 0.52136(17) 0.0893(2) 0.39817(14) 0.0181(6) Uani 1 1 d .
H36 H 0.4827 0.0624 0.3635 0.022 Uiso 1 1 calc R
C37 C 0.44080(16) 0.2977(2) 0.32651(12) 0.0148(6) Uani 1 1 d .
C38 C 0.38899(16) 0.2627(2) 0.35705(13) 0.0177(6) Uani 1 1 d .
H38 H 0.4013 0.2175 0.3919 0.021 Uiso 1 1 calc R
C39 C 0.31958(16) 0.3066(2) 0.32634(13) 0.0164(6) Uani 1 1 d .
H39 H 0.2739 0.2982 0.3357 0.020 Uiso 1 1 calc R
C40 C 0.32789(16) 0.3684(2) 0.27705(12) 0.0145(6) Uani 1 1 d .
N41 N 0.40274(13) 0.36175(19) 0.27797(10) 0.0135(5) Uani 1 1 d .
C42 C 0.26876(16) 0.4295(2) 0.23536(12) 0.0142(6) Uani 1 1 d .
C43 C 0.19205(16) 0.4236(3) 0.24315(12) 0.0155(6) Uani 1 1 d .
C44 C 0.16952(17) 0.5062(3) 0.27471(14) 0.0216(7) Uani 1 1 d .
H44 H 0.2018 0.5694 0.2893 0.026 Uiso 1 1 calc R
C45 C 0.10036(19) 0.4981(3) 0.28546(15) 0.0257(7) Uani 1 1 d .
H45 H 0.0855 0.5558 0.3070 0.031 Uiso 1 1 calc R
C46 C 0.05315(17) 0.4058(3) 0.26479(14) 0.0234(7) Uani 1 1 d .
H46 H 0.0065 0.3991 0.2729 0.028 Uiso 1 1 calc R
C47 C 0.07441(18) 0.3235(3) 0.23227(15) 0.0255(7) Uani 1 1 d .
H47 H 0.0419 0.2606 0.2175 0.031 Uiso 1 1 calc R
C48 C 0.14343(17) 0.3326(3) 0.22126(14) 0.0212(6) Uani 1 1 d .
H48 H 0.1575 0.2762 0.1986 0.025 Uiso 1 1 calc R
N49 N 0.44770(13) 0.6080(2) 0.29086(10) 0.0143(5) Uani 1 1 d .
C50 C 0.47019(16) 0.5861(2) 0.34887(12) 0.0153(6) Uani 1 1 d .
H50 H 0.4972 0.5180 0.3626 0.018 Uiso 1 1 calc R
C51 C 0.45660(16) 0.6566(2) 0.39067(12) 0.0148(6) Uani 1 1 d .
C52 C 0.41937(17) 0.7580(2) 0.37126(13) 0.0168(6) Uani 1 1 d .
H52 H 0.4096 0.8091 0.3985 0.020 Uiso 1 1 calc R
C53 C 0.39683(16) 0.7827(3) 0.31078(13) 0.0176(6) Uani 1 1 d .
H53 H 0.3716 0.8516 0.2961 0.021 Uiso 1 1 calc R
C54 C 0.41141(17) 0.7058(2) 0.27205(13) 0.0168(6) Uani 1 1 d .
H54 H 0.3951 0.7229 0.2307 0.020 Uiso 1 1 calc R
N55 N 0.47839(14) 0.6173(2) 0.44971(10) 0.0186(5) Uani 1 1 d .
H55 H 0.4781 0.5439 0.4548 0.022 Uiso 1 1 calc R
C56 C 0.5000 0.6825(3) 0.5000 0.0159(8) Uani 1 2 d S
O57 O 0.5000 0.7851(2) 0.5000 0.0181(6) Uani 1 2 d S
C58 C 0.7172(3) 0.5182(5) 0.5568(2) 0.0633(15) Uani 1 1 d .
H58A H 0.7726 0.5254 0.5770 0.095 Uiso 1 1 calc R
H58B H 0.7040 0.4387 0.5485 0.095 Uiso 1 1 calc R
H58C H 0.6900 0.5485 0.5823 0.095 Uiso 1 1 calc R
C59 C 0.69417(19) 0.5833(3) 0.49866(17) 0.0334(8) Uani 1 1 d .
C60 C 0.6763(2) 0.6952(4) 0.4973(2) 0.0410(10) Uani 1 1 d .
H60 H 0.6773 0.7321 0.5330 0.049 Uiso 1 1 calc R
C61 C 0.6566(2) 0.7548(4) 0.4446(3) 0.0550(13) Uani 1 1 d .
H61 H 0.6433 0.8321 0.4441 0.066 Uiso 1 1 calc R
C62 C 0.6562(2) 0.7030(5) 0.3928(2) 0.0534(13) Uani 1 1 d .
H62 H 0.6434 0.7445 0.3566 0.064 Uiso 1 1 calc R
C63 C 0.6743(2) 0.5923(4) 0.39373(18) 0.0455(11) Uani 1 1 d .
H63 H 0.6738 0.5559 0.3581 0.055 Uiso 1 1 calc R
C64 C 0.6935(2) 0.5325(3) 0.44640(18) 0.0365(9) Uani 1 1 d .
H64 H 0.7064 0.4551 0.4467 0.044 Uiso 1 1 calc R
C65 C 0.3908(2) 0.3355(3) 0.0052(2) 0.0469(11) Uani 1 1 d .
H65A H 0.3354 0.3303 -0.0029 0.070 Uiso 1 1 calc R
H65B H 0.4017 0.3250 -0.0319 0.070 Uiso 1 1 calc R
H65C H 0.4091 0.4096 0.0220 0.070 Uiso 1 1 calc R
C66 C 0.4306(2) 0.2461(3) 0.04884(16) 0.0303(8) Uani 1 1 d .
C67 C 0.4632(3) 0.2691(4) 0.10923(19) 0.0512(12) Uani 1 1 d .
H67 H 0.4605 0.3435 0.1231 0.061 Uiso 1 1 calc R
C68 C 0.4997(3) 0.1864(4) 0.14992(18) 0.0489(11) Uani 1 1 d .
H68 H 0.5203 0.2040 0.1911 0.059 Uiso 1 1 calc R
C69 C 0.5059(2) 0.0797(3) 0.13075(17) 0.0346(8) Uani 1 1 d .
H69 H 0.5325 0.0234 0.1582 0.042 Uiso 1 1 calc R
C70 C 0.4732(2) 0.0547(3) 0.07138(17) 0.0341(8) Uani 1 1 d .
H70 H 0.4761 -0.0198 0.0579 0.041 Uiso 1 1 calc R
C71 C 0.4360(2) 0.1369(3) 0.03086(16) 0.0332(8) Uani 1 1 d .
H71 H 0.4138 0.1179 -0.0101 0.040 Uiso 1 1 calc R
O2 O 0.5000 0.3885(3) 0.5000 0.0267(7) Uani 1 2 d S
H2W H 0.535(2) 0.350(3) 0.4942(18) 0.032(11) Uiso 1 1 d .
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
N29 Zn1 N41 88.73(9) . .
N29 Zn1 N1 165.07(9) . .
N41 Zn1 N1 89.43(9) . .
N29 Zn1 N17 89.79(9) . 1
N41 Zn1 N17 164.89(9) . 1
N1 Zn1 N17 88.13(9) . 1
N29 Zn1 N17 89.79(9) . .
N41 Zn1 N17 164.89(9) . .
N1 Zn1 N17 88.13(9) . .
N17 Zn1 N17 0.00(7) 1 .
N29 Zn1 N49 103.97(9) . .
N41 Zn1 N49 90.81(9) . .
N1 Zn1 N49 90.87(9) . .
N17 Zn1 N49 104.12(9) 1 .
N17 Zn1 N49 104.12(9) . .
C2 N1 C5 106.5(2) . .
C2 N1 Zn1 124.69(18) . .
C5 N1 Zn1 127.17(19) . .
N1 C2 C42 125.5(2) . .
N1 C2 C3 109.9(2) . .
C42 C2 C3 124.5(3) . .
C4 C3 C2 106.7(3) . .
C4 C3 H3 126.7 . .
C2 C3 H3 126.7 . .
C3 C4 C5 107.6(3) . .
C3 C4 H4 126.2 . .
C5 C4 H4 126.2 . .
N1 C5 C6 125.4(3) . .
N1 C5 C4 109.3(2) . .
C6 C5 C4 125.2(3) . .
C5 C6 C13 125.5(3) . .
C5 C6 C7 116.6(2) . .
C13 C6 C7 117.9(3) . .
C12 C7 C8 118.7(3) . .
C12 C7 C6 121.0(3) . .
C8 C7 C6 120.3(3) . .
C9 C8 C7 120.9(3) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 119.7(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 120.6(3) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 119.5(3) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C7 C12 C11 120.6(3) . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
N17 C13 C6 125.3(3) 1 .
N17 C13 C6 125.3(3) . .
N17 C13 C14 109.4(2) 1 .
N17 C13 C14 109.4(2) . .
C6 C13 C14 125.2(3) . .
C15 C14 C13 107.4(3) . .
C15 C14 H14 126.3 . .
C13 C14 H14 126.3 . .
C14 C15 C16 106.8(3) . .
C14 C15 H15 126.6 . .
C16 C15 H15 126.6 . .
N17 C16 C18 125.6(2) 1 .
N17 C16 C18 125.6(2) . .
N17 C16 C15 110.1(2) 1 .
N17 C16 C15 110.1(2) . .
C18 C16 C15 124.2(3) . .
C16 N17 C13 106.3(2) . .
C16 N17 Zn1 126.11(18) . .
C13 N17 Zn1 127.48(19) . .
C16 C18 C25 125.8(2) . .
C16 C18 C19 116.7(2) . .
C25 C18 C19 117.3(3) . .
C24 C19 C20 118.6(3) . .
C24 C19 C18 121.2(3) . .
C20 C19 C18 120.2(3) . .
C21 C20 C19 120.5(3) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C22 C21 C20 120.0(3) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C23 C22 C21 120.1(3) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 120.1(3) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C19 C24 C23 120.7(3) . .
C19 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
N29 C25 C18 125.7(3) . .
N29 C25 C26 109.8(2) . .
C18 C25 C26 124.4(3) . .
C27 C26 C25 107.0(3) . .
C27 C26 H26 126.5 . .
C25 C26 H26 126.5 . .
C26 C27 C28 107.7(3) . .
C26 C27 H27 126.2 . .
C28 C27 H27 126.2 . .
N29 C28 C30 125.7(3) . .
N29 C28 C27 109.1(2) . .
C30 C28 C27 125.2(3) . .
C25 N29 C28 106.4(2) . .
C25 N29 Zn1 126.63(19) . .
C28 N29 Zn1 126.94(19) . .
C28 C30 C37 125.0(3) . .
C28 C30 C31 118.1(2) . .
C37 C30 C31 116.9(2) . .
C32 C31 C36 118.4(3) . .
C32 C31 C30 120.5(3) . .
C36 C31 C30 121.0(3) . .
C33 C32 C31 121.0(3) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C34 C33 C32 119.8(3) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 120.3(3) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C36 119.7(3) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C35 C36 C31 120.7(3) . .
C35 C36 H36 119.7 . .
C31 C36 H36 119.7 . .
N41 C37 C30 125.0(3) . .
N41 C37 C38 110.2(2) . .
C30 C37 C38 124.8(3) . .
C39 C38 C37 106.7(3) . .
C39 C38 H38 126.6 . .
C37 C38 H38 126.6 . .
C38 C39 C40 107.2(3) . .
C38 C39 H39 126.4 . .
C40 C39 H39 126.4 . .
N41 C40 C42 125.5(3) . .
N41 C40 C39 109.9(2) . .
C42 C40 C39 124.6(3) . .
C37 N41 C40 106.0(2) . .
C37 N41 Zn1 126.88(19) . .
C40 N41 Zn1 124.51(19) . .
C2 C42 C40 125.9(3) . .
C2 C42 C43 118.2(2) . .
C40 C42 C43 115.8(2) . .
C44 C43 C48 118.7(3) . .
C44 C43 C42 120.4(3) . .
C48 C43 C42 120.8(3) . .
C43 C44 C45 121.0(3) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C46 C45 C44 120.0(3) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C47 C46 C45 119.6(3) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C46 C47 C48 120.1(3) . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C43 C48 C47 120.6(3) . .
C43 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
C50 N49 C54 117.7(3) . .
C50 N49 Zn1 116.83(19) . .
C54 N49 Zn1 124.12(19) . .
N49 C50 C51 124.0(3) . .
N49 C50 H50 118.0 . .
C51 C50 H50 118.0 . .
C50 C51 C52 118.4(3) . .
C50 C51 N55 117.1(2) . .
C52 C51 N55 124.4(3) . .
C51 C52 C53 118.1(3) . .
C51 C52 H52 121.0 . .
C53 C52 H52 121.0 . .
C54 C53 C52 119.5(3) . .
C54 C53 H53 120.3 . .
C52 C53 H53 120.3 . .
N49 C54 C53 122.4(3) . .
N49 C54 H54 118.8 . .
C53 C54 H54 118.8 . .
C56 N55 C51 126.0(2) . .
C56 N55 H55 117.0 . .
C51 N55 H55 117.0 . .
O57 C56 N55 124.51(17) . .
O57 C56 N55 124.51(17) . 2_656
N55 C56 N55 111.0(3) . 2_656
C59 C58 H58A 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C59 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 C64 118.4(4) . .
C60 C59 C58 120.6(4) . .
C64 C59 C58 120.9(4) . .
C59 C60 C61 120.6(4) . .
C59 C60 H60 119.7 . .
C61 C60 H60 119.7 . .
C62 C61 C60 120.5(4) . .
C62 C61 H61 119.8 . .
C60 C61 H61 119.8 . .
C63 C62 C61 119.4(4) . .
C63 C62 H62 120.3 . .
C61 C62 H62 120.3 . .
C62 C63 C64 120.1(4) . .
C62 C63 H63 119.9 . .
C64 C63 H63 119.9 . .
C59 C64 C63 121.0(4) . .
C59 C64 H64 119.5 . .
C63 C64 H64 119.5 . .
C66 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C66 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C71 C66 C67 117.1(3) . .
C71 C66 C65 121.5(3) . .
C67 C66 C65 121.4(4) . .
C68 C67 C66 121.7(4) . .
C68 C67 H67 119.2 . .
C66 C67 H67 119.2 . .
C69 C68 C67 120.0(4) . .
C69 C68 H68 120.0 . .
C67 C68 H68 120.0 . .
C68 C69 C70 119.2(4) . .
C68 C69 H69 120.4 . .
C70 C69 H69 120.4 . .
C69 C70 C71 120.7(3) . .
C69 C70 H70 119.6 . .
C71 C70 H70 119.6 . .
C66 C71 C70 121.2(3) . .
C66 C71 H71 119.4 . .
C70 C71 H71 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N29 2.053(2) .
Zn1 N41 2.059(2) .
Zn1 N1 2.070(2) .
Zn1 N17 2.077(2) 1
Zn1 N17 2.077(2) .
Zn1 N49 2.194(2) .
N1 C2 1.373(3) .
N1 C5 1.377(4) .
C2 C42 1.398(4) .
C2 C3 1.450(4) .
C3 C4 1.348(4) .
C3 H3 0.9500 .
C4 C5 1.448(4) .
C4 H4 0.9500 .
C5 C6 1.400(4) .
C6 C13 1.403(4) .
C6 C7 1.499(4) .
C7 C12 1.392(4) .
C7 C8 1.395(4) .
C8 C9 1.387(4) .
C8 H8 0.9500 .
C9 C10 1.387(5) .
C9 H9 0.9500 .
C10 C11 1.382(5) .
C10 H10 0.9500 .
C11 C12 1.400(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 N17 1.378(4) 1
C13 N17 1.378(4) .
C13 C14 1.449(4) .
C14 C15 1.350(4) .
C14 H14 0.9500 .
C15 C16 1.446(4) .
C15 H15 0.9500 .
C16 N17 1.373(4) 1
C16 N17 1.373(4) .
C16 C18 1.405(4) .
N17 N17 0.0000 1
C18 C25 1.408(4) .
C18 C19 1.500(3) .
C19 C24 1.394(4) .
C19 C20 1.400(4) .
C20 C21 1.391(4) .
C20 H20 0.9500 .
C21 C22 1.389(5) .
C21 H21 0.9500 .
C22 C23 1.375(5) .
C22 H22 0.9500 .
C23 C24 1.394(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 N29 1.372(4) .
C25 C26 1.439(4) .
C26 C27 1.343(4) .
C26 H26 0.9500 .
C27 C28 1.443(4) .
C27 H27 0.9500 .
C28 N29 1.377(3) .
C28 C30 1.401(4) .
C30 C37 1.414(4) .
C30 C31 1.495(4) .
C31 C32 1.396(4) .
C31 C36 1.399(4) .
C32 C33 1.388(4) .
C32 H32 0.9500 .
C33 C34 1.383(5) .
C33 H33 0.9500 .
C34 C35 1.390(5) .
C34 H34 0.9500 .
C35 C36 1.392(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 N41 1.366(4) .
C37 C38 1.446(4) .
C38 C39 1.353(4) .
C38 H38 0.9500 .
C39 C40 1.436(4) .
C39 H39 0.9500 .
C40 N41 1.382(4) .
C40 C42 1.409(4) .
C42 C43 1.495(4) .
C43 C44 1.383(4) .
C43 C48 1.392(4) .
C44 C45 1.392(4) .
C44 H44 0.9500 .
C45 C46 1.387(4) .
C45 H45 0.9500 .
C46 C47 1.384(5) .
C46 H46 0.9500 .
C47 C48 1.393(4) .
C47 H47 0.9500 .
C48 H48 0.9500 .
N49 C50 1.328(3) .
N49 C54 1.342(4) .
C50 C51 1.387(4) .
C50 H50 0.9500 .
C51 C52 1.389(4) .
C51 N55 1.406(3) .
C52 C53 1.390(4) .
C52 H52 0.9500 .
C53 C54 1.388(4) .
C53 H53 0.9500 .
C54 H54 0.9500 .
N55 C56 1.370(3) .
N55 H55 0.8800 .
C56 O57 1.218(5) .
C56 N55 1.370(3) 2_656
C58 C59 1.517(6) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.368(6) .
C59 C64 1.380(5) .
C60 C61 1.379(7) .
C60 H60 0.9500 .
C61 C62 1.378(7) .
C61 H61 0.9500 .
C62 C63 1.356(7) .
C62 H62 0.9500 .
C63 C64 1.381(6) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.496(5) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C71 1.380(5) .
C66 C67 1.388(5) .
C67 C68 1.387(6) .
C67 H67 0.9500 .
C68 C69 1.366(6) .
C68 H68 0.9500 .
C69 C70 1.371(5) .
C69 H69 0.9500 .
C70 C71 1.384(5) .
C70 H70 0.9500 .
C71 H71 0.9500 .
O2 H2W 0.84(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C67 H67 N17 0.95 2.56 3.483(5) 163.9 1
C35 H35 O57 0.95 2.44 3.300(4) 150.0 1_545
N55 H55 O2 0.88 2.11 2.944(4) 158.3 1
