#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:13:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178941 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/70/4117089.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_4117089
loop_
_publ_author_name
'Marinella Mazzanti'
'Jean-Claude Marchon'
'Maoyu Shang'
'W. Robert Scheidt'
'Songling Jia'
'John A. Shelnutt'
_publ_section_title
;
 A Pyridine-Sensitive Venus Flytrap Porphyrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12400
_journal_page_last               12401
_journal_paper_doi               10.1021/ja972947f
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C71.03 H58.06 Cl2.05 N8 O17 Zn'
_chemical_formula_weight         1433.65
_chemical_name_systematic
;
Zn(T-m-NPCP)(EtOH).1.02CH2Cl2
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.6870(10)
_cell_length_b                   13.8720(10)
_cell_length_c                   12.3320(10)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3538.9(4)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26031
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        'no measurable decay'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment
'idealized with riding model, Aramatic C-H = 0.95 \%A, Aliphatic C-H = 0.99 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9262
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_obs          0.0669
_refine_ls_shift/esd_max         -0.058
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1304P)²+1.6093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2004
_refine_ls_wR_factor_obs         0.1866
_reflns_number_observed          7953
_reflns_number_total             9263
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja972947f_2.cif
_cod_data_source_block           sd:Zn(EtOH)tmnpcp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1304P)^2^+1.6093P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1304P)^2^+1.6093P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4117089
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn 0.98736(3) 0.99839(10) 0.57311(4) 0.0201(2) Uani 0.50 d P .
O1 O 0.8808(2) 1.0200(3) 0.5642(4) 0.0312(9) Uani 0.50 d P .
C51A C 0.8443(3) 1.0440(6) 0.6662(6) 0.053(2) Uiso 0.331(12) d P 1
C52A C 0.8272(5) 0.9622(8) 0.7279(9) 0.033(3) Uiso 0.331(12) d P 1
C51B C 0.8328(4) 0.9846(6) 0.6564(7) 0.044(2) Uiso 0.169(12) d P 2
C52B C 0.8140(10) 1.0746(15) 0.7178(18) 0.035(5) Uiso 0.169(12) d P 2
N1 N 1.0000 1.0000 0.7370(3) 0.0282(7) Uani 1 d S .
N2 N 0.97203(11) 0.8610(2) 0.5723(2) 0.0240(4) Uani 1 d . .
N3 N 1.0000 1.0000 0.4097(2) 0.0219(6) Uani 1 d S .
C(A1) C 0.9953(2) 0.9205(2) 0.8026(2) 0.0283(5) Uani 1 d . .
C(A2) C 0.96859(13) 0.8013(2) 0.6604(2) 0.0247(5) Uani 1 d . .
C(A3) C 0.94529(12) 0.8125(2) 0.4863(2) 0.0242(5) Uani 1 d . .
C(A4) C 0.97104(12) 0.9335(2) 0.3444(2) 0.0249(5) Uani 1 d . .
C(B1) C 0.9973(2) 0.9514(2) 0.9147(2) 0.0326(6) Uani 1 d . .
H(B1) H 0.9953(2) 0.9110(2) 0.9767(2) 0.039 Uiso 1 calc R .
C(B2) C 0.94059(13) 0.7103(2) 0.6280(2) 0.0277(6) Uani 1 d . .
H(B2) H 0.93429(13) 0.6553(2) 0.6727(2) 0.033 Uiso 1 calc R .
C(B3) C 0.92491(13) 0.7184(2) 0.5207(2) 0.0280(6) Uani 1 d . .
H(B3) H 0.90442(13) 0.6709(2) 0.4772(2) 0.034 Uiso 1 calc R .
C(B4) C 0.98158(13) 0.9598(3) 0.2321(2) 0.0292(6) Uani 1 d . .
H(B4) H 0.96559(13) 0.9268(3) 0.1701(2) 0.035 Uiso 1 calc R .
C(M1) C 0.98473(14) 0.8262(2) 0.7675(2) 0.0274(6) Uani 1 d . .
C(M2) C 0.94041(12) 0.8491(2) 0.3806(2) 0.0234(5) Uani 1 d . .
C11 C 0.98287(14) 0.7475(2) 0.8505(2) 0.0286(6) Uani 1 d . .
H11 H 0.93867(14) 0.7353(2) 0.8804(2) 0.034 Uiso 1 calc R .
C12 C 1.0362(2) 0.7242(3) 0.9289(3) 0.0351(7) Uani 1 d . .
C13 C 1.0154(2) 0.6857(3) 1.0384(3) 0.0507(10) Uani 1 d . .
H13A H 1.0536(2) 0.6730(3) 1.0830(3) 0.076 Uiso 1 calc R .
H13B H 0.9910(2) 0.6258(3) 1.0283(3) 0.076 Uiso 1 calc R .
H13C H 0.9879(2) 0.7335(3) 1.0746(3) 0.076 Uiso 1 calc R .
C14 C 1.0994(2) 0.7790(3) 0.9321(3) 0.0461(9) Uani 1 d . .
H14A H 1.1271(2) 0.7521(3) 0.9890(3) 0.069 Uiso 1 calc R .
H14B H 1.0908(2) 0.8471(3) 0.9476(3) 0.069 Uiso 1 calc R .
H14C H 1.1211(2) 0.7733(3) 0.8618(3) 0.069 Uiso 1 calc R .
C15 C 1.02286(15) 0.6552(2) 0.8348(2) 0.0305(6) Uani 1 d . .
H15 H 1.00060(15) 0.5937(2) 0.8546(2) 0.037 Uiso 1 calc R .
C16 C 1.06813(14) 0.6491(2) 0.7430(3) 0.0287(6) Uani 1 d . .
O2 O 1.10254(12) 0.7101(2) 0.7061(2) 0.0368(5) Uani 1 d . .
O3 O 1.06466(12) 0.5579(2) 0.6980(2) 0.0361(5) Uani 1 d . .
C17 C 1.0997(2) 0.5455(2) 0.6023(3) 0.0339(7) Uani 1 d . .
C18 C 1.0694(2) 0.5651(3) 0.5059(3) 0.0389(7) Uani 1 d . .
H18 H 1.0270(2) 0.5912(3) 0.5037(3) 0.047 Uiso 1 calc R .
C19 C 1.1036(2) 0.5447(3) 0.4117(3) 0.0423(8) Uani 1 d . .
N4 N 1.0717(2) 0.5643(3) 0.3083(3) 0.0623(11) Uani 1 d . .
O4 O 1.0196(2) 0.6063(3) 0.3090(3) 0.0649(10) Uani 1 d . .
O5 O 1.0993(3) 0.5369(4) 0.2253(3) 0.103(2) Uani 1 d . .
C20 C 1.1658(2) 0.5089(3) 0.4124(4) 0.0456(9) Uani 1 d . .
H20 H 1.1881(2) 0.4960(3) 0.3466(4) 0.055 Uiso 1 calc R .
C21 C 1.1947(2) 0.4924(3) 0.5109(4) 0.0439(8) Uani 1 d . .
H21 H 1.2377(2) 0.4686(3) 0.5132(4) 0.053 Uiso 1 calc R .
C22 C 1.1621(2) 0.5099(3) 0.6069(3) 0.0394(7) Uani 1 d . .
H22 H 1.1822(2) 0.4976(3) 0.6748(3) 0.047 Uiso 1 calc R .
C31 C 0.90469(14) 0.7912(2) 0.2976(2) 0.0267(5) Uani 1 d . .
H31 H 0.93200(14) 0.7417(2) 0.2603(2) 0.032 Uiso 1 calc R .
C32 C 0.85183(15) 0.8320(3) 0.2271(2) 0.0309(6) Uani 1 d . .
C33 C 0.8285(2) 0.9343(3) 0.2384(3) 0.0375(7) Uani 1 d . .
H33A H 0.7942(2) 0.9465(3) 0.1855(3) 0.056 Uiso 1 calc R .
H33B H 0.8646(2) 0.9786(3) 0.2253(3) 0.056 Uiso 1 calc R .
H33C H 0.8117(2) 0.9443(3) 0.3119(3) 0.056 Uiso 1 calc R .
C34 C 0.8473(2) 0.7937(4) 0.1122(3) 0.0453(9) Uani 1 d . .
H34A H 0.8631(2) 0.7271(4) 0.1102(3) 0.068 Uiso 1 calc R .
H34B H 0.8737(2) 0.8337(4) 0.0640(3) 0.068 Uiso 1 calc R .
H34C H 0.8022(2) 0.7954(4) 0.0881(3) 0.068 Uiso 1 calc R .
C35 C 0.83420(14) 0.7593(2) 0.3152(2) 0.0284(6) Uani 1 d . .
H35 H 0.82361(14) 0.6931(2) 0.2885(2) 0.034 Uiso 1 calc R .
C36 C 0.79865(13) 0.7899(2) 0.4126(2) 0.0273(6) Uani 1 d . .
O6 O 0.80416(11) 0.8626(2) 0.4634(2) 0.0324(5) Uani 1 d . .
O7 O 0.75549(10) 0.7191(2) 0.4398(2) 0.0325(5) Uani 1 d . .
C37 C 0.72243(14) 0.7256(3) 0.5383(3) 0.0321(6) Uani 1 d . .
C38 C 0.75667(15) 0.7326(3) 0.6344(3) 0.0403(8) Uani 1 d . .
H38 H 0.80238(15) 0.7391(3) 0.6350(3) 0.048 Uiso 1 calc R .
C39 C 0.7215(2) 0.7298(4) 0.7287(3) 0.0470(10) Uani 1 d . .
N5 N 0.7563(2) 0.7392(6) 0.8305(3) 0.097(2) Uani 1 d . .
O8 O 0.8148(2) 0.7385(6) 0.8287(3) 0.119(3) Uani 1 d . .
O9A O 0.7238(4) 0.7868(9) 0.9086(6) 0.069(2) Uani 0.50 d P .
O9B O 0.7288(4) 0.7129(12) 0.9167(6) 0.087(3) Uani 0.50 d P .
C40 C 0.6550(2) 0.7184(4) 0.7320(3) 0.0449(9) Uani 1 d . .
H40 H 0.6325(2) 0.7158(4) 0.7991(3) 0.054 Uiso 1 calc R .
C41 C 0.6230(2) 0.7112(3) 0.6357(4) 0.0436(9) Uani 1 d . .
H41 H 0.5773(2) 0.7037(3) 0.6358(4) 0.052 Uiso 1 calc R .
C42 C 0.6559(2) 0.7147(3) 0.5370(3) 0.0381(7) Uani 1 d . .
H42 H 0.6332(2) 0.7098(3) 0.4704(3) 0.046 Uiso 1 calc R .
C61 C 0.8422(8) 0.9943(17) 0.8002(6) 0.205(43) Uiso 0.155(5) d PD .
Cl1 Cl 0.7690(5) 1.0457(8) 0.8518(10) 0.080(3) Uiso 0.155(5) d PD .
Cl2A Cl 0.8443(3) 1.0440(6) 0.6662(6) 0.053(2) Uiso 0.078(3) d PD 3
Cl2B Cl 0.8328(4) 0.9846(6) 0.6564(7) 0.044(2) Uiso 0.078(3) d PD 3
C62 C 0.6983(5) 0.9905(9) 0.9852(10) 0.080(4) Uiso 0.357(5) d PD .
Cl3 Cl 0.7607(2) 1.0793(4) 0.9894(5) 0.089(2) Uiso 0.357(5) d PD .
Cl4A Cl 0.6364(5) 1.0241(10) 1.0794(9) 0.084(5) Uiso 0.178(2) d PD .
Cl4B Cl 0.6452(4) 1.0131(7) 1.0966(6) 0.056(2) Uiso 0.178(2) d PD .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'
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 Zn N3 91.53(8) . .
N2 Zn N1 92.14(8) . .
N3 Zn N1 165.18(3) . .
N2 Zn N2 166.14(5) . 2_775
N3 Zn N2 86.22(7) . 2_775
N1 Zn N2 86.79(7) . 2_775
N2 Zn O1 88.28(14) . .
N3 Zn O1 94.41(13) . .
N1 Zn O1 100.05(13) . .
N2 Zn O1 105.53(14) 2_775 .
C51A O1 Zn 119.1(4) . .
C51B O1 Zn 122.8(4) . .
C52A C51A O1 113.4(7) . .
C52B C51B O1 105.3(9) . .
C(A1) N1 C(A1) 107.7(3) . 2_775
C(A1) N1 Zn 124.5(2) . .
C(A1) N1 Zn 127.1(2) 2_775 .
C(A2) N2 C(A3) 107.2(2) . .
C(A2) N2 Zn 126.9(2) . .
C(A3) N2 Zn 123.6(2) . .
C(A2) N2 Zn 124.9(2) . 2_775
C(A3) N2 Zn 127.8(2) . 2_775
C(A4) N3 C(A4) 107.6(3) 2_775 .
C(A4) N3 Zn 130.5(2) 2_775 .
C(A4) N3 Zn 121.4(2) . .
N1 C(A1) C(M1) 125.6(2) . .
N1 C(A1) C(B1) 108.8(3) . .
C(M1) C(A1) C(B1) 125.3(3) . .
N2 C(A2) C(M1) 125.9(3) . .
N2 C(A2) C(B2) 109.2(2) . .
C(M1) C(A2) C(B2) 124.7(3) . .
N2 C(A3) C(M2) 124.8(3) . .
N2 C(A3) C(B3) 109.6(2) . .
C(M2) C(A3) C(B3) 125.6(3) . .
N3 C(A4) C(M2) 125.1(3) . .
N3 C(A4) C(B4) 109.1(3) . .
C(M2) C(A4) C(B4) 125.6(3) . .
C(B1) C(B1) C(A1) 107.3(2) 2_775 .
C(B1) C(B1) H(B1) 126.339(3) 2_775 .
C(A1) C(B1) H(B1) 126.3(2) . .
C(B3) C(B2) C(A2) 106.9(3) . .
C(B3) C(B2) H(B2) 126.6(2) . .
C(A2) C(B2) H(B2) 126.6(2) . .
C(B2) C(B3) C(A3) 107.0(3) . .
C(B2) C(B3) H(B3) 126.5(2) . .
C(A3) C(B3) H(B3) 126.5(2) . .
C(B4) C(B4) C(A4) 107.0(2) 2_775 .
C(B4) C(B4) H(B4) 126.481(6) 2_775 .
C(A4) C(B4) H(B4) 126.5(2) . .
C(A1) C(M1) C(A2) 124.0(3) . .
C(A1) C(M1) C11 118.4(3) . .
C(A2) C(M1) C11 117.2(3) . .
C(A3) C(M2) C(A4) 124.3(3) . .
C(A3) C(M2) C31 118.5(3) . .
C(A4) C(M2) C31 116.9(2) . .
C(M1) C11 C12 125.3(3) . .
C(M1) C11 C15 120.5(3) . .
C12 C11 C15 60.4(2) . .
C(M1) C11 H11 113.5(2) . .
C12 C11 H11 113.5(2) . .
C15 C11 H11 113.5(2) . .
C11 C12 C14 122.9(3) . .
C11 C12 C13 116.1(3) . .
C14 C12 C13 113.6(3) . .
C11 C12 C15 60.9(2) . .
C14 C12 C15 119.4(3) . .
C13 C12 C15 113.8(3) . .
C12 C13 H13A 109.5(2) . .
C12 C13 H13B 109.5(2) . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5(2) . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5(2) . .
C12 C14 H14B 109.5(2) . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5(2) . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C12 120.3(3) . .
C16 C15 C11 119.2(3) . .
C12 C15 C11 58.7(2) . .
C16 C15 H15 115.6(2) . .
C12 C15 H15 115.6(2) . .
C11 C15 H15 115.6(2) . .
O2 C16 O3 121.7(3) . .
O2 C16 C15 129.1(3) . .
O3 C16 C15 109.2(3) . .
C16 O3 C17 115.1(2) . .
C18 C17 C22 122.2(3) . .
C18 C17 O3 118.2(3) . .
C22 C17 O3 119.5(3) . .
C17 C18 C19 116.9(3) . .
C17 C18 H18 121.6(2) . .
C19 C18 H18 121.6(2) . .
C20 C19 C18 122.9(4) . .
C20 C19 N4 119.7(4) . .
C18 C19 N4 117.5(4) . .
O4 N4 O5 124.1(5) . .
O4 N4 C19 118.7(4) . .
O5 N4 C19 117.2(4) . .
C21 C20 C19 118.2(4) . .
C21 C20 H20 120.9(2) . .
C19 C20 H20 120.9(3) . .
C20 C21 C22 121.0(4) . .
C20 C21 H21 119.5(2) . .
C22 C21 H21 119.5(2) . .
C17 C22 C21 118.8(4) . .
C17 C22 H22 120.6(2) . .
C21 C22 H22 120.6(2) . .
C(M2) C31 C32 123.4(3) . .
C(M2) C31 C35 121.7(2) . .
C32 C31 C35 60.1(2) . .
C(M2) C31 H31 113.8(2) . .
C32 C31 H31 113.8(2) . .
C35 C31 H31 113.8(2) . .
C33 C32 C31 122.2(3) . .
C33 C32 C34 113.4(3) . .
C31 C32 C34 116.8(3) . .
C33 C32 C35 118.7(3) . .
C31 C32 C35 61.0(2) . .
C34 C32 C35 114.8(3) . .
C32 C33 H33A 109.5(2) . .
C32 C33 H33B 109.5(2) . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5(2) . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5(2) . .
C32 C34 H34B 109.5(2) . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5(2) . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C32 120.6(3) . .
C36 C35 C31 120.4(2) . .
C32 C35 C31 58.9(2) . .
C36 C35 H35 115.1(2) . .
C32 C35 H35 115.1(2) . .
C31 C35 H35 115.1(2) . .
O6 C36 O7 122.7(3) . .
O6 C36 C35 128.7(3) . .
O7 C36 C35 108.6(3) . .
C36 O7 C37 119.1(3) . .
C38 C37 C42 121.8(3) . .
C38 C37 O7 119.9(3) . .
C42 C37 O7 118.0(3) . .
C39 C38 C37 116.9(3) . .
C39 C38 H38 121.6(2) . .
C37 C38 H38 121.6(2) . .
C38 C39 C40 123.7(4) . .
C38 C39 N5 117.9(3) . .
C40 C39 N5 118.4(4) . .
O8 N5 O9B 117.6(6) . .
O8 N5 O9A 121.0(6) . .
O9B N5 O9A 46.6(6) . .
O8 N5 C39 118.6(4) . .
O9B N5 C39 118.7(5) . .
O9A N5 C39 114.5(5) . .
C41 C40 C39 117.8(4) . .
C41 C40 H40 121.1(2) . .
C39 C40 H40 121.1(2) . .
C40 C41 C42 121.3(3) . .
C40 C41 H41 119.4(2) . .
C42 C41 H41 119.4(2) . .
C37 C42 C41 118.6(3) . .
C37 C42 H42 120.7(2) . .
C41 C42 H42 120.7(2) . .
Cl2B C61 Cl1 106.9(8) . .
Cl1 C61 Cl2A 101.3(7) . .
Cl3 C62 Cl4B 107.6(5) . .
Cl3 C62 Cl4A 108.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn Zn 0.5248(11) 2_775
Zn N2 1.932(3) .
Zn N3 2.032(3) .
Zn N1 2.038(3) .
Zn N2 2.124(3) 2_775
Zn O1 2.227(4) .
O1 C51A 1.505(9) .
O1 C51B 1.588(9) .
C51A C52A 1.411(13) .
C51B C52B 1.51(2) .
N1 C(A1) 1.371(3) .
N1 C(A1) 1.371(3) 2_775
N2 C(A2) 1.369(4) .
N2 C(A3) 1.372(4) .
N3 C(A4) 1.363(3) 2_775
N3 C(A4) 1.363(3) .
C(A1) C(M1) 1.395(4) .
C(A1) C(B1) 1.448(4) .
C(A2) C(M1) 1.405(4) .
C(A2) C(B2) 1.446(4) .
C(A3) C(M2) 1.402(4) .
C(A3) C(B3) 1.436(4) .
C(A4) C(M2) 1.404(4) .
C(A4) C(B4) 1.449(4) .
C(B1) C(B1) 1.352(7) 2_775
C(B1) H(B1) 0.95 .
C(B2) C(B3) 1.366(4) .
C(B2) H(B2) 0.95 .
C(B3) H(B3) 0.95 .
C(B4) C(B4) 1.350(6) 2_775
C(B4) H(B4) 0.95 .
C(M1) C11 1.498(4) .
C(M2) C31 1.496(4) .
C11 C12 1.503(4) .
C11 C15 1.536(4) .
C11 H11 1.00 .
C12 C14 1.511(5) .
C12 C13 1.514(5) .
C12 C15 1.530(5) .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 C16 1.472(4) .
C15 H15 1.00 .
C16 O2 1.196(4) .
C16 O3 1.383(4) .
O3 C17 1.395(4) .
C17 C18 1.370(5) .
C17 C22 1.384(5) .
C18 C19 1.390(5) .
C18 H18 0.95 .
C19 C20 1.379(6) .
C19 N4 1.461(6) .
N4 O4 1.225(5) .
N4 O5 1.233(5) .
C20 C21 1.372(6) .
C20 H20 0.95 .
C21 C22 1.384(5) .
C21 H21 0.95 .
C22 H22 0.95 .
C31 C32 1.507(4) .
C31 C35 1.539(4) .
C31 H31 1.00 .
C32 C33 1.505(5) .
C32 C34 1.517(5) .
C32 C35 1.526(5) .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 H34A 0.98 .
C34 H34B 0.98 .
C34 H34C 0.98 .
C35 C36 1.471(4) .
C35 H35 1.00 .
C36 O6 1.192(4) .
C36 O7 1.369(4) .
O7 C37 1.398(4) .
C37 C38 1.383(5) .
C37 C42 1.384(4) .
C38 C39 1.372(5) .
C38 H38 0.95 .
C39 C40 1.384(5) .
C39 N5 1.452(6) .
N5 O8 1.210(5) .
N5 O9B 1.260(10) .
N5 O9A 1.349(10) .
C40 C41 1.364(6) .
C40 H40 0.95 .
C41 C42 1.396(6) .
C41 H41 0.95 .
C42 H42 0.95 .
C61 Cl2B 1.789(3) .
C61 Cl1 1.789(3) .
C61 Cl2A 1.791(3) .
C62 Cl3 1.785(3) .
C62 Cl4B 1.786(3) .
C62 Cl4A 1.792(3) .
