#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:36:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/81/4348101.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_4348101
loop_
_publ_author_name
'Jentzen, Walter'
'Shelnutt, John A.'
'Scheidt, W. Robert'
_publ_section_title
;
 Metalloporphines: Dimers and Trimers.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6294
_journal_page_last               6299
_journal_paper_doi               10.1021/acs.inorgchem.6b00956
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C20 H12 N4 Zn'
_chemical_formula_sum            'C20 H12 N4 Zn'
_chemical_formula_weight         373.71
_chemical_name_common            zinc(II)porphine
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.853(9)
_cell_angle_beta                 93.007(4)
_cell_angle_gamma                97.742(5)
_cell_formula_units_Z            5
_cell_length_a                   10.0359(10)
_cell_length_b                   12.5467(8)
_cell_length_c                   14.8377(7)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.36
_cell_volume                     1818.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17939
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.802
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8759
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIfABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0467P)²+1.5375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7648
_reflns_number_total             9195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00956_si_002.cif
_cod_data_source_block           ZnP-1
_cod_database_code               4348101
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.849
_exptl_absorpt_special_details
; Diffraction data were measured with an Enraf-Nonius FAST area detector to 59.6  
 deg in 2 theta.  With the hardware and software supplied for the
 diffractometer, the data collection process  provides substantial redundancy 
 but not necessarily completion up to the limiting resolution.  At a resolution
 of 0.83 Å (52 deg in 2 theta) essentially full coverage of data 
were met. Successful and suitable refinement of the structure supports this. 
  
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.0000 0.0000 0.0000 0.00963(8) Uani 1 2 d S . P
N11 N 0.13998(19) -0.03796(15) -0.09100(13) 0.0114(4) Uani 1 1 d . . .
N12 N 0.14534(18) 0.10087(15) 0.08542(13) 0.0108(4) Uani 1 1 d . . .
C1A1 C 0.2766(2) -0.00596(18) -0.07732(16) 0.0115(4) Uani 1 1 d . . .
C1A2 C 0.1187(2) -0.11525(18) -0.16985(16) 0.0124(4) Uani 1 1 d . . .
C1A3 C 0.1285(2) 0.16553(18) 0.16718(16) 0.0119(4) Uani 1 1 d . . .
C1A4 C 0.2804(2) 0.11761(18) 0.07305(16) 0.0114(4) Uani 1 1 d . . .
C1B1 C 0.3426(2) -0.06197(19) -0.15097(16) 0.0146(4) Uani 1 1 d . . .
H1B1 H 0.4368 -0.0533 -0.1581 0.017 Uiso 1 1 calc R U .
C1B2 C 0.2452(2) -0.12968(19) -0.20846(16) 0.0148(4) Uani 1 1 d . . .
H1B2 H 0.2580 -0.1773 -0.2634 0.018 Uiso 1 1 calc R U .
C1B3 C 0.2566(2) 0.22494(19) 0.20717(17) 0.0154(5) Uani 1 1 d . . .
H1B3 H 0.2723 0.2756 0.2634 0.019 Uiso 1 1 calc R U .
C1B4 C 0.3506(2) 0.19494(19) 0.14963(17) 0.0146(4) Uani 1 1 d . . .
H1B4 H 0.4448 0.2200 0.1580 0.018 Uiso 1 1 calc R U .
C1M1 C -0.0061(2) -0.17249(19) -0.20594(16) 0.0138(4) Uani 1 1 d . . .
H1M1 H -0.0080 -0.2212 -0.2627 0.017 Uiso 1 1 calc R U .
C1M2 C 0.3410(2) 0.06779(18) -0.00165(16) 0.0118(4) Uani 1 1 d . . .
H1M2 H 0.4361 0.0858 -0.0011 0.014 Uiso 1 1 calc R U .
Zn2 Zn 0.08101(2) 0.15359(2) -0.17572(2) 0.01014(7) Uani 1 1 d . . .
N21 N 0.22204(19) 0.26364(15) -0.09163(13) 0.0108(4) Uani 1 1 d . . .
N22 N -0.06414(19) 0.19998(15) -0.09218(13) 0.0111(4) Uani 1 1 d . . .
N23 N -0.06538(19) 0.06028(15) -0.26808(13) 0.0116(4) Uani 1 1 d . . .
N24 N 0.22223(19) 0.11948(16) -0.26494(13) 0.0116(4) Uani 1 1 d . . .
C2A1 C 0.3581(2) 0.28104(18) -0.10200(16) 0.0118(4) Uani 1 1 d . . .
C2A2 C 0.2018(2) 0.32917(18) -0.01141(16) 0.0124(4) Uani 1 1 d . . .
C2A3 C -0.0455(2) 0.27673(19) -0.01244(16) 0.0125(4) Uani 1 1 d . . .
C2A4 C -0.2003(2) 0.16438(18) -0.10656(16) 0.0115(4) Uani 1 1 d . . .
C2A5 C -0.2003(2) 0.04162(18) -0.25646(16) 0.0125(4) Uani 1 1 d . . .
C2A6 C -0.0450(2) -0.00364(19) -0.34905(16) 0.0129(4) Uani 1 1 d . . .
C2A7 C 0.2028(2) 0.04790(19) -0.34640(16) 0.0138(4) Uani 1 1 d . . .
C2A8 C 0.3576(2) 0.15739(18) -0.25150(16) 0.0124(4) Uani 1 1 d . . .
C2B1 C 0.4254(2) 0.36016(19) -0.02537(17) 0.0160(5) Uani 1 1 d . . .
H2B1 H 0.5194 0.3858 -0.0156 0.019 Uiso 1 1 calc R U .
C2B2 C 0.3288(2) 0.39077(19) 0.02991(17) 0.0159(5) Uani 1 1 d . . .
H2B2 H 0.3421 0.4429 0.0853 0.019 Uiso 1 1 calc R U .
C2B3 C -0.1733(2) 0.2876(2) 0.02452(17) 0.0158(5) Uani 1 1 d . . .
H2B3 H -0.1883 0.3347 0.0791 0.019 Uiso 1 1 calc R U .
C2B4 C -0.2687(2) 0.21815(19) -0.03278(17) 0.0145(4) Uani 1 1 d . . .
H2B4 H -0.3628 0.2070 -0.0257 0.017 Uiso 1 1 calc R U .
C2B5 C -0.2677(2) -0.03701(19) -0.33368(17) 0.0153(4) Uani 1 1 d . . .
H2B5 H -0.3614 -0.0640 -0.3427 0.018 Uiso 1 1 calc R U .
C2B6 C -0.1718(3) -0.06500(19) -0.39087(17) 0.0163(5) Uani 1 1 d . . .
H2B6 H -0.1854 -0.1152 -0.4474 0.020 Uiso 1 1 calc R U .
C2B7 C 0.3304(2) 0.0406(2) -0.38626(17) 0.0172(5) Uani 1 1 d . . .
H2B7 H 0.3448 -0.0031 -0.4429 0.021 Uiso 1 1 calc R U .
C2B8 C 0.4253(2) 0.1079(2) -0.32735(16) 0.0167(5) Uani 1 1 d . . .
H2B8 H 0.5193 0.1202 -0.3347 0.020 Uiso 1 1 calc R U .
C2M1 C 0.0773(2) 0.33568(19) 0.02477(16) 0.0132(4) Uani 1 1 d . . .
H2M1 H 0.0766 0.3856 0.0806 0.016 Uiso 1 1 calc R U .
C2M2 C -0.2626(2) 0.09055(19) -0.18213(16) 0.0132(4) Uani 1 1 d . . .
H2M2 H -0.3576 0.0715 -0.1832 0.016 Uiso 1 1 calc R U .
C2M3 C 0.0792(2) -0.00931(19) -0.38565(16) 0.0148(4) Uani 1 1 d . . .
H2M3 H 0.0796 -0.0567 -0.4428 0.018 Uiso 1 1 calc R U .
C2M4 C 0.4204(2) 0.23184(19) -0.17639(16) 0.0136(4) Uani 1 1 d . . .
H2M4 H 0.5153 0.2511 -0.1757 0.016 Uiso 1 1 calc R U .
Zn3 Zn 0.05135(3) 0.58771(2) 0.60324(2) 0.01007(7) Uani 1 1 d . . .
N31 N 0.17947(18) 0.68314(15) 0.53785(13) 0.0103(4) Uani 1 1 d . . .
N32 N -0.10701(19) 0.61644(16) 0.52270(13) 0.0120(4) Uani 1 1 d . . .
N33 N -0.08117(19) 0.50979(15) 0.67876(13) 0.0116(4) Uani 1 1 d . . .
N34 N 0.20682(19) 0.56944(15) 0.68851(13) 0.0114(4) Uani 1 1 d . . .
C3A1 C 0.3174(2) 0.70639(18) 0.55446(16) 0.0120(4) Uani 1 1 d . . .
C3A2 C 0.1471(2) 0.73203(18) 0.46606(16) 0.0117(4) Uani 1 1 d . . .
C3A3 C -0.1009(2) 0.67832(18) 0.45438(15) 0.0118(4) Uani 1 1 d . . .
C3A4 C -0.2420(2) 0.58636(18) 0.53223(16) 0.0119(4) Uani 1 1 d . . .
C3A5 C -0.2185(2) 0.49101(18) 0.66443(16) 0.0127(4) Uani 1 1 d . . .
C3A6 C -0.0488(2) 0.46112(18) 0.75086(16) 0.0134(4) Uani 1 1 d . . .
C3A7 C 0.2001(2) 0.51127(18) 0.75890(16) 0.0131(4) Uani 1 1 d . . .
C3A8 C 0.3412(2) 0.60716(18) 0.68395(16) 0.0131(4) Uani 1 1 d . . .
C3B1 C 0.3722(2) 0.77165(19) 0.49080(17) 0.0157(5) Uani 1 1 d . . .
H3B1 H 0.4647 0.7986 0.4877 0.019 Uiso 1 1 calc R U .
C3B2 C 0.2670(2) 0.78764(19) 0.43578(17) 0.0149(4) Uani 1 1 d . . .
H3B2 H 0.2715 0.8277 0.3869 0.018 Uiso 1 1 calc R U .
C3B3 C -0.2353(2) 0.68438(19) 0.41856(16) 0.0144(4) Uani 1 1 d . . .
H3B3 H -0.2587 0.7207 0.3702 0.017 Uiso 1 1 calc R U .
C3B4 C -0.3218(2) 0.62861(18) 0.46675(16) 0.0140(4) Uani 1 1 d . . .
H3B4 H -0.4175 0.6191 0.4589 0.017 Uiso 1 1 calc R U .
C3B5 C -0.2744(2) 0.42835(19) 0.72996(17) 0.0162(5) Uani 1 1 d . . .
H3B5 H -0.3673 0.4045 0.7347 0.019 Uiso 1 1 calc R U .
C3B6 C -0.1695(3) 0.40977(19) 0.78353(17) 0.0172(5) Uani 1 1 d . . .
H3B6 H -0.1746 0.3706 0.8329 0.021 Uiso 1 1 calc R U .
C3B7 C 0.3342(2) 0.5124(2) 0.79991(17) 0.0165(5) Uani 1 1 d . . .
H3B7 H 0.3573 0.4782 0.8498 0.020 Uiso 1 1 calc R U .
C3B8 C 0.4205(2) 0.57114(19) 0.75380(17) 0.0157(5) Uani 1 1 d . . .
H3B8 H 0.5158 0.5860 0.7652 0.019 Uiso 1 1 calc R U .
C3M1 C 0.0172(2) 0.73003(18) 0.42713(16) 0.0124(4) Uani 1 1 d . . .
H3M1 H 0.0087 0.7676 0.3772 0.015 Uiso 1 1 calc R U .
C3M2 C -0.2929(2) 0.52731(19) 0.59666(16) 0.0139(4) Uani 1 1 d . . .
H3M2 H -0.3883 0.5097 0.5945 0.017 Uiso 1 1 calc R U .
C3M3 C 0.0819(2) 0.46143(19) 0.78780(16) 0.0141(4) Uani 1 1 d . . .
H3M3 H 0.0910 0.4238 0.8377 0.017 Uiso 1 1 calc R U .
C3M4 C 0.3915(2) 0.67076(18) 0.62230(16) 0.0133(4) Uani 1 1 d . . .
H3M4 H 0.4864 0.6922 0.6269 0.016 Uiso 1 1 calc R U .
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'
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
N12 Zn1 N12 180.0 2 .
N12 Zn1 N11 89.93(8) 2 .
N12 Zn1 N11 90.07(8) . .
N12 Zn1 N11 90.07(8) 2 2
N12 Zn1 N11 89.93(8) . 2
N11 Zn1 N11 180.0 . 2
C1A1 N11 C1A2 106.30(18) . .
C1A1 N11 Zn1 126.44(15) . .
C1A2 N11 Zn1 126.34(15) . .
C1A4 N12 C1A3 106.40(18) . .
C1A4 N12 Zn1 126.67(15) . .
C1A3 N12 Zn1 126.93(15) . .
N11 C1A1 C1M2 124.6(2) . .
N11 C1A1 C1B1 109.9(2) . .
C1M2 C1A1 C1B1 125.5(2) . .
N11 C1A2 C1M1 124.9(2) . .
N11 C1A2 C1B2 110.0(2) . .
C1M1 C1A2 C1B2 125.1(2) . .
N12 C1A3 C1M1 125.1(2) . 2
N12 C1A3 C1B3 109.86(19) . .
C1M1 C1A3 C1B3 125.0(2) 2 .
N12 C1A4 C1M2 125.3(2) . .
N12 C1A4 C1B4 109.75(19) . .
C1M2 C1A4 C1B4 125.0(2) . .
C1B2 C1B1 C1A1 107.2(2) . .
C1B2 C1B1 H1B1 126.4 . .
C1A1 C1B1 H1B1 126.4 . .
C1B1 C1B2 C1A2 106.6(2) . .
C1B1 C1B2 H1B2 126.7 . .
C1A2 C1B2 H1B2 126.7 . .
C1B4 C1B3 C1A3 107.1(2) . .
C1B4 C1B3 H1B3 126.5 . .
C1A3 C1B3 H1B3 126.5 . .
C1B3 C1B4 C1A4 106.9(2) . .
C1B3 C1B4 H1B4 126.5 . .
C1A4 C1B4 H1B4 126.5 . .
C1A2 C1M1 C1A3 126.4(2) . 2
C1A2 C1M1 H1M1 116.8 . .
C1A3 C1M1 H1M1 116.8 2 .
C1A4 C1M2 C1A1 126.6(2) . .
C1A4 C1M2 H1M2 116.7 . .
C1A1 C1M2 H1M2 116.7 . .
N24 Zn2 N21 90.13(8) . .
N24 Zn2 N22 174.51(8) . .
N21 Zn2 N22 89.52(8) . .
N24 Zn2 N23 89.91(8) . .
N21 Zn2 N23 172.41(8) . .
N22 Zn2 N23 89.71(8) . .
C2A2 N21 C2A1 106.56(19) . .
C2A2 N21 Zn2 127.08(15) . .
C2A1 N21 Zn2 126.24(15) . .
C2A4 N22 C2A3 106.49(18) . .
C2A4 N22 Zn2 126.68(15) . .
C2A3 N22 Zn2 126.77(15) . .
C2A6 N23 C2A5 107.04(19) . .
C2A6 N23 Zn2 126.21(15) . .
C2A5 N23 Zn2 126.47(16) . .
C2A7 N24 C2A8 106.75(19) . .
C2A7 N24 Zn2 126.69(16) . .
C2A8 N24 Zn2 126.38(15) . .
N21 C2A1 C2M4 124.9(2) . .
N21 C2A1 C2B1 109.7(2) . .
C2M4 C2A1 C2B1 125.4(2) . .
N21 C2A2 C2M1 125.0(2) . .
N21 C2A2 C2B2 109.8(2) . .
C2M1 C2A2 C2B2 125.2(2) . .
N22 C2A3 C2M1 125.0(2) . .
N22 C2A3 C2B3 109.5(2) . .
C2M1 C2A3 C2B3 125.5(2) . .
N22 C2A4 C2M2 125.0(2) . .
N22 C2A4 C2B4 109.6(2) . .
C2M2 C2A4 C2B4 125.3(2) . .
N23 C2A5 C2M2 125.2(2) . .
N23 C2A5 C2B5 109.3(2) . .
C2M2 C2A5 C2B5 125.5(2) . .
N23 C2A6 C2M3 125.2(2) . .
N23 C2A6 C2B6 109.8(2) . .
C2M3 C2A6 C2B6 125.0(2) . .
N24 C2A7 C2M3 125.4(2) . .
N24 C2A7 C2B7 109.7(2) . .
C2M3 C2A7 C2B7 124.9(2) . .
N24 C2A8 C2M4 125.5(2) . .
N24 C2A8 C2B8 109.5(2) . .
C2M4 C2A8 C2B8 125.0(2) . .
C2B2 C2B1 C2A1 106.9(2) . .
C2B2 C2B1 H2B1 126.6 . .
C2A1 C2B1 H2B1 126.6 . .
C2B1 C2B2 C2A2 107.0(2) . .
C2B1 C2B2 H2B2 126.5 . .
C2A2 C2B2 H2B2 126.5 . .
C2B4 C2B3 C2A3 107.4(2) . .
C2B4 C2B3 H2B3 126.3 . .
C2A3 C2B3 H2B3 126.3 . .
C2B3 C2B4 C2A4 107.0(2) . .
C2B3 C2B4 H2B4 126.5 . .
C2A4 C2B4 H2B4 126.5 . .
C2B6 C2B5 C2A5 107.1(2) . .
C2B6 C2B5 H2B5 126.4 . .
C2A5 C2B5 H2B5 126.4 . .
C2B5 C2B6 C2A6 106.7(2) . .
C2B5 C2B6 H2B6 126.7 . .
C2A6 C2B6 H2B6 126.7 . .
C2B8 C2B7 C2A7 106.7(2) . .
C2B8 C2B7 H2B7 126.7 . .
C2A7 C2B7 H2B7 126.7 . .
C2B7 C2B8 C2A8 107.3(2) . .
C2B7 C2B8 H2B8 126.3 . .
C2A8 C2B8 H2B8 126.3 . .
C2A3 C2M1 C2A2 126.5(2) . .
C2A3 C2M1 H2M1 116.7 . .
C2A2 C2M1 H2M1 116.7 . .
C2A4 C2M2 C2A5 126.7(2) . .
C2A4 C2M2 H2M2 116.7 . .
C2A5 C2M2 H2M2 116.7 . .
C2A7 C2M3 C2A6 126.1(2) . .
C2A7 C2M3 H2M3 116.9 . .
C2A6 C2M3 H2M3 116.9 . .
C2A8 C2M4 C2A1 126.5(2) . .
C2A8 C2M4 H2M4 116.8 . .
C2A1 C2M4 H2M4 116.8 . .
N34 Zn3 N31 90.15(8) . .
N34 Zn3 N33 90.23(8) . .
N31 Zn3 N33 172.84(7) . .
N34 Zn3 N32 175.98(8) . .
N31 Zn3 N32 89.37(8) . .
N33 Zn3 N32 89.75(8) . .
C3A2 N31 C3A1 106.30(19) . .
C3A2 N31 Zn3 127.06(15) . .
C3A1 N31 Zn3 126.57(15) . .
C3A3 N32 C3A4 106.28(18) . .
C3A3 N32 Zn3 127.03(15) . .
C3A4 N32 Zn3 126.42(16) . .
C3A6 N33 C3A5 106.59(19) . .
C3A6 N33 Zn3 126.32(16) . .
C3A5 N33 Zn3 127.01(16) . .
C3A7 N34 C3A8 106.54(19) . .
C3A7 N34 Zn3 126.61(15) . .
C3A8 N34 Zn3 126.75(16) . .
N31 C3A1 C3M4 124.6(2) . .
N31 C3A1 C3B1 109.7(2) . .
C3M4 C3A1 C3B1 125.7(2) . .
N31 C3A2 C3M1 125.5(2) . .
N31 C3A2 C3B2 110.3(2) . .
C3M1 C3A2 C3B2 124.2(2) . .
N32 C3A3 C3M1 124.7(2) . .
N32 C3A3 C3B3 109.7(2) . .
C3M1 C3A3 C3B3 125.5(2) . .
N32 C3A4 C3M2 125.1(2) . .
N32 C3A4 C3B4 109.6(2) . .
C3M2 C3A4 C3B4 125.3(2) . .
N33 C3A5 C3M2 125.0(2) . .
N33 C3A5 C3B5 109.6(2) . .
C3M2 C3A5 C3B5 125.4(2) . .
N33 C3A6 C3M3 125.0(2) . .
N33 C3A6 C3B6 110.1(2) . .
C3M3 C3A6 C3B6 124.9(2) . .
N34 C3A7 C3M3 125.1(2) . .
N34 C3A7 C3B7 109.7(2) . .
C3M3 C3A7 C3B7 125.2(2) . .
N34 C3A8 C3M4 125.0(2) . .
N34 C3A8 C3B8 109.4(2) . .
C3M4 C3A8 C3B8 125.6(2) . .
C3B2 C3B1 C3A1 107.1(2) . .
C3B2 C3B1 H3B1 126.4 . .
C3A1 C3B1 H3B1 126.4 . .
C3B1 C3B2 C3A2 106.6(2) . .
C3B1 C3B2 H3B2 126.7 . .
C3A2 C3B2 H3B2 126.7 . .
C3B4 C3B3 C3A3 107.1(2) . .
C3B4 C3B3 H3B3 126.4 . .
C3A3 C3B3 H3B3 126.4 . .
C3B3 C3B4 C3A4 107.3(2) . .
C3B3 C3B4 H3B4 126.4 . .
C3A4 C3B4 H3B4 126.4 . .
C3B6 C3B5 C3A5 107.2(2) . .
C3B6 C3B5 H3B5 126.4 . .
C3A5 C3B5 H3B5 126.4 . .
C3B5 C3B6 C3A6 106.5(2) . .
C3B5 C3B6 H3B6 126.7 . .
C3A6 C3B6 H3B6 126.7 . .
C3B8 C3B7 C3A7 107.0(2) . .
C3B8 C3B7 H3B7 126.5 . .
C3A7 C3B7 H3B7 126.5 . .
C3B7 C3B8 C3A8 107.4(2) . .
C3B7 C3B8 H3B8 126.3 . .
C3A8 C3B8 H3B8 126.3 . .
C3A3 C3M1 C3A2 126.1(2) . .
C3A3 C3M1 H3M1 116.9 . .
C3A2 C3M1 H3M1 116.9 . .
C3A4 C3M2 C3A5 126.6(2) . .
C3A4 C3M2 H3M2 116.7 . .
C3A5 C3M2 H3M2 116.7 . .
C3A7 C3M3 C3A6 126.4(2) . .
C3A7 C3M3 H3M3 116.8 . .
C3A6 C3M3 H3M3 116.8 . .
C3A8 C3M4 C3A1 126.7(2) . .
C3A8 C3M4 H3M4 116.6 . .
C3A1 C3M4 H3M4 116.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N12 2.0237(19) 2
Zn1 N12 2.0237(19) .
Zn1 N11 2.0452(18) .
Zn1 N11 2.0452(18) 2
N11 C1A1 1.370(3) .
N11 C1A2 1.373(3) .
N12 C1A4 1.370(3) .
N12 C1A3 1.371(3) .
C1A1 C1M2 1.394(3) .
C1A1 C1B1 1.437(3) .
C1A2 C1M1 1.388(3) .
C1A2 C1B2 1.440(3) .
C1A3 C1M1 1.391(3) 2
C1A3 C1B3 1.439(3) .
C1A4 C1M2 1.388(3) .
C1A4 C1B4 1.443(3) .
C1B1 C1B2 1.359(3) .
C1B1 H1B1 0.9500 .
C1B2 H1B2 0.9500 .
C1B3 C1B4 1.353(3) .
C1B3 H1B3 0.9500 .
C1B4 H1B4 0.9500 .
C1M1 C1A3 1.391(3) 2
C1M1 H1M1 0.9500 .
C1M2 H1M2 0.9500 .
Zn2 N24 2.0274(18) .
Zn2 N21 2.0408(19) .
Zn2 N22 2.0416(19) .
Zn2 N23 2.0454(19) .
N21 C2A2 1.367(3) .
N21 C2A1 1.374(3) .
N22 C2A4 1.373(3) .
N22 C2A3 1.379(3) .
N23 C2A6 1.367(3) .
N23 C2A5 1.368(3) .
N24 C2A7 1.365(3) .
N24 C2A8 1.370(3) .
C2A1 C2M4 1.390(3) .
C2A1 C2B1 1.445(3) .
C2A2 C2M1 1.393(3) .
C2A2 C2B2 1.445(3) .
C2A3 C2M1 1.383(3) .
C2A3 C2B3 1.435(3) .
C2A4 C2M2 1.386(3) .
C2A4 C2B4 1.440(3) .
C2A5 C2M2 1.388(3) .
C2A5 C2B5 1.448(3) .
C2A6 C2M3 1.391(3) .
C2A6 C2B6 1.444(3) .
C2A7 C2M3 1.391(3) .
C2A7 C2B7 1.446(3) .
C2A8 C2M4 1.387(3) .
C2A8 C2B8 1.438(3) .
C2B1 C2B2 1.355(3) .
C2B1 H2B1 0.9500 .
C2B2 H2B2 0.9500 .
C2B3 C2B4 1.354(3) .
C2B3 H2B3 0.9500 .
C2B4 H2B4 0.9500 .
C2B5 C2B6 1.358(3) .
C2B5 H2B5 0.9500 .
C2B6 H2B6 0.9500 .
C2B7 C2B8 1.352(4) .
C2B7 H2B7 0.9500 .
C2B8 H2B8 0.9500 .
C2M1 H2M1 0.9500 .
C2M2 H2M2 0.9500 .
C2M3 H2M3 0.9500 .
C2M4 H2M4 0.9500 .
Zn3 N34 2.0189(19) .
Zn3 N31 2.0351(19) .
Zn3 N33 2.0400(19) .
Zn3 N32 2.0461(19) .
N31 C3A2 1.363(3) .
N31 C3A1 1.376(3) .
N32 C3A3 1.377(3) .
N32 C3A4 1.378(3) .
N33 C3A6 1.365(3) .
N33 C3A5 1.366(3) .
N34 C3A7 1.372(3) .
N34 C3A8 1.376(3) .
C3A1 C3M4 1.389(3) .
C3A1 C3B1 1.436(3) .
C3A2 C3M1 1.393(3) .
C3A2 C3B2 1.440(3) .
C3A3 C3M1 1.386(3) .
C3A3 C3B3 1.440(3) .
C3A4 C3M2 1.384(3) .
C3A4 C3B4 1.441(3) .
C3A5 C3M2 1.395(3) .
C3A5 C3B5 1.441(3) .
C3A6 C3M3 1.395(3) .
C3A6 C3B6 1.441(3) .
C3A7 C3M3 1.388(3) .
C3A7 C3B7 1.445(3) .
C3A8 C3M4 1.385(3) .
C3A8 C3B8 1.443(3) .
C3B1 C3B2 1.358(3) .
C3B1 H3B1 0.9500 .
C3B2 H3B2 0.9500 .
C3B3 C3B4 1.352(3) .
C3B3 H3B3 0.9500 .
C3B4 H3B4 0.9500 .
C3B5 C3B6 1.354(4) .
C3B5 H3B5 0.9500 .
C3B6 H3B6 0.9500 .
C3B7 C3B8 1.351(4) .
C3B7 H3B7 0.9500 .
C3B8 H3B8 0.9500 .
C3M1 H3M1 0.9500 .
C3M2 H3M2 0.9500 .
C3M3 H3M3 0.9500 .
C3M4 H3M4 0.9500 .
