#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:12:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178805 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105959.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_4105959
loop_
_publ_author_name
'Omar K. Farha'
'Abraham M. Shultz'
'Amy A. Sarjeant'
'SonBinh T. Nguyen'
'Joseph T. Hupp'
_publ_section_title
;
 Active-Site-Accessible, Porphyrinic Metal-Organic Framework Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5652
_journal_page_last               5655
_journal_paper_doi               10.1021/ja111042f
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C90 H40 F10 N10 O9 Zn4, 28(C3 H7 N O)'
_chemical_formula_sum            'C174 H236 F10 N38 O37 Zn4'
_chemical_formula_weight         3903.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   16.598(2)
_cell_length_b                   16.643(2)
_cell_length_c                   22.494(3)
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.37
_cell_measurement_theta_min      2.65
_cell_volume                     6213.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19866
_diffrn_reflns_theta_full        51.64
_diffrn_reflns_theta_max         51.64
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Bruker)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       plate
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.265
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     369
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.1218
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3041
_refine_ls_wR_factor_ref         0.3289
_reflns_number_gt                2292
_reflns_number_total             3508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111042f_si_006.cif
_cod_data_source_block           n0115b
_cod_original_cell_volume        6213.6(14)
_cod_database_code               4105959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'-x, -y, -z'
'x, y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.0000 0.5000 0.43470(7) 0.0282(7) Uani 1 4 d SU
Zn2 Zn 0.5000 1.0000 0.5000 0.1040(15) Uani 1 8 d SU
O1 O 0.0825(3) 0.5848(3) 0.4509(3) 0.0732(17) Uani 1 1 d U
O2 O 0.5000 1.0000 0.3909(13) 0.084(4) Uani 0.50 4 d SPU
N1 N 0.5000 0.8860(7) 0.5000 0.070(3) Uani 1 4 d SU
N2 N 0.3794(7) 1.0000 0.5000 0.074(3) Uani 1 4 d SU
C1 C 0.1062(6) 0.6067(6) 0.5000 0.057(2) Uani 1 2 d SU
C2 C 0.1714(6) 0.6726(6) 0.5000 0.058(2) Uani 1 2 d SU
C3 C 0.2026(5) 0.7010(4) 0.4483(4) 0.065(2) Uani 1 1 d U
H3A H 0.1841 0.6800 0.4114 0.078 Uiso 1 1 calc R
C4 C 0.2592(5) 0.7584(4) 0.4490(4) 0.066(2) Uani 1 1 d U
H4A H 0.2794 0.7777 0.4122 0.080 Uiso 1 1 calc R
C5 C 0.2888(5) 0.7902(5) 0.5000 0.045(2) Uani 1 2 d SU
C6 C 0.3527(5) 0.8503(5) 0.5000 0.056(2) Uani 1 2 d SU
C7 C 0.3290(5) 0.9343(5) 0.5000 0.060(2) Uani 1 2 d SU
C8 C 0.2482(6) 0.9595(5) 0.5000 0.070(3) Uani 1 2 d SU
H8 H 0.2021 0.9257 0.5000 0.084 Uiso 1 2 calc SR
C9 C 0.4317(5) 0.8269(5) 0.5000 0.061(2) Uani 1 2 d SU
C10 C 0.4587(6) 0.7475(6) 0.5000 0.069(3) Uani 1 2 d SU
H10 H 0.4253 0.7011 0.5000 0.083 Uiso 1 2 calc SR
Zn3 Zn 0.0000 0.5000 0.0000 0.368(6) Uani 1 8 d SDU
N3 N 0.0000 0.5000 0.3436(7) 0.179(6) Uani 1 4 d SDU
N4 N 0.0515(19) 0.4380(19) 0.0682(5) 0.334(7) Uani 0.50 1 d PDU
C11 C -0.0577(13) 0.5370(17) 0.3141(10) 0.230(7) Uani 0.50 1 d PDU
H11A H -0.1106 0.5426 0.3296 0.276 Uiso 0.50 1 calc PR
C12 C -0.0369(19) 0.5662(14) 0.2604(10) 0.252(7) Uani 0.50 1 d PDU
H12A H -0.0452 0.6184 0.2445 0.303 Uiso 0.50 1 calc PR
C13 C 0.0000 0.5000 0.2346(16) 0.293(7) Uani 1 4 d SDU
C14 C 0.0000 0.5000 0.1675(15) 0.307(7) Uani 1 4 d SDU
C15 C 0.038(2) 0.448(2) 0.1270(5) 0.331(7) Uani 0.50 1 d PDU
C16 C 0.097(3) 0.404(3) 0.1600(8) 0.337(7) Uani 0.50 1 d PDU
H16A H 0.1049 0.4058 0.2019 0.405 Uiso 0.50 1 calc PR
C17 C 0.140(3) 0.361(3) 0.1204(9) 0.339(7) Uani 0.50 1 d PDU
H17A H 0.1827 0.3246 0.1296 0.407 Uiso 0.50 1 calc PR
C18 C 0.111(3) 0.380(3) 0.0609(6) 0.337(7) Uani 0.50 1 d PDU
C19 C 0.121(4) 0.364(4) 0.0000 0.317(7) Uani 0.50 2 d SPDU
C20 C 0.186(2) 0.3004(19) 0.0000 0.325(7) Uani 0.50 2 d SPDU
C21 C 0.2636(16) 0.334(2) 0.0000 0.332(8) Uani 0.50 2 d SPDU
C22 C 0.3319(19) 0.2832(16) 0.0000 0.333(8) Uani 0.50 2 d SPDU
C23 C 0.3227(18) 0.1992(16) 0.0000 0.336(8) Uani 0.50 2 d SPDU
C24 C 0.2450(14) 0.166(2) 0.0000 0.336(8) Uani 0.50 2 d SPDU
C25 C 0.177(2) 0.2158(18) 0.0000 0.336(8) Uani 0.50 2 d SPDU
F1 F 0.2733(19) 0.413(2) 0.0000 0.341(10) Uani 0.50 2 d SPDU
F2 F 0.406(2) 0.3159(18) 0.0000 0.340(10) Uani 0.50 2 d SPDU
F3 F 0.3877(18) 0.1514(18) 0.0000 0.342(10) Uani 0.50 2 d SPDU
F4 F 0.2361(18) 0.086(2) 0.0000 0.341(10) Uani 0.50 2 d SPDU
F5 F 0.103(2) 0.184(2) 0.0000 0.357(10) Uani 0.50 2 d SPDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 O1 159.0(3) . 2_565
O1 Zn1 O1 86.4(3) . 8
O1 Zn1 O1 89.7(3) 2_565 8
O1 Zn1 O1 89.7(3) . 7_565
O1 Zn1 O1 86.5(3) 2_565 7_565
O1 Zn1 O1 159.0(3) 8 7_565
O1 Zn1 N3 100.51(17) . .
O1 Zn1 N3 100.51(17) 2_565 .
O1 Zn1 N3 100.51(17) 8 .
O1 Zn1 N3 100.51(17) 7_565 .
O1 Zn1 Zn1 79.49(17) . 5_566
O1 Zn1 Zn1 79.49(17) 2_565 5_566
O1 Zn1 Zn1 79.49(17) 8 5_566
O1 Zn1 Zn1 79.49(17) 7_565 5_566
N3 Zn1 Zn1 180.000(1) . 5_566
N1 Zn2 N1 180.000(2) 5_676 .
N1 Zn2 N2 90.000(2) 5_676 .
N1 Zn2 N2 90.000(3) . .
N1 Zn2 N2 90.000(3) 5_676 5_676
N1 Zn2 N2 90.000(2) . 5_676
N2 Zn2 N2 180.000(1) . 5_676
N1 Zn2 O2 90.000(1) 5_676 .
N1 Zn2 O2 90.000(1) . .
N2 Zn2 O2 90.000(3) . .
N2 Zn2 O2 90.000(3) 5_676 .
N1 Zn2 O2 90.000(1) 5_676 5_676
N1 Zn2 O2 90.000(1) . 5_676
N2 Zn2 O2 90.000(3) . 5_676
N2 Zn2 O2 90.000(3) 5_676 5_676
O2 Zn2 O2 180.000(3) . 5_676
C1 O1 Zn1 126.4(6) . .
C9 N1 C9 98.1(9) . 3_656
C9 N1 Zn2 130.9(5) . .
C9 N1 Zn2 130.9(5) 3_656 .
C7 N2 C7 105.2(10) . 7_575
C7 N2 Zn2 127.4(5) . .
C7 N2 Zn2 127.4(5) 7_575 .
O1 C1 O1 128.2(10) 6_556 .
O1 C1 C2 115.9(5) 6_556 .
O1 C1 C2 115.9(5) . .
C3 C2 C3 117.9(10) . 6_556
C3 C2 C1 121.0(5) . .
C3 C2 C1 121.0(5) 6_556 .
C4 C3 C2 120.3(8) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 122.9(8) . .
C3 C4 H4A 118.6 . .
C5 C4 H4A 118.6 . .
C4 C5 C4 115.6(9) 6_556 .
C4 C5 C6 122.1(4) 6_556 .
C4 C5 C6 122.1(4) . .
C9 C6 C7 122.2(8) . .
C9 C6 C5 120.1(8) . .
C7 C6 C5 117.6(7) . .
N2 C7 C8 110.0(8) . .
N2 C7 C6 126.9(8) . .
C8 C7 C6 123.1(8) . .
C8 C8 C7 107.4(5) 7_575 .
C8 C8 H8 126.3 7_575 .
C7 C8 H8 126.3 . .
C6 C9 C10 125.2(9) . .
C6 C9 N1 122.5(8) . .
C10 C9 N1 112.3(8) . .
C10 C10 C9 108.7(5) 3_656 .
C10 C10 H10 125.7 3_656 .
C9 C10 H10 125.7 . .
N4 Zn3 N4 180.0(15) 7_565 3
N4 Zn3 N4 130(2) 7_565 6
N4 Zn3 N4 50(2) 3 6
N4 Zn3 N4 50(2) 7_565 2_565
N4 Zn3 N4 130(2) 3 2_565
N4 Zn3 N4 180.0(15) 6 2_565
N4 Zn3 N4 119(2) 7_565 5_565
N4 Zn3 N4 61(2) 3 5_565
N4 Zn3 N4 82.3(9) 6 5_565
N4 Zn3 N4 97.7(9) 2_565 5_565
N4 Zn3 N4 82.3(9) 7_565 8
N4 Zn3 N4 97.7(9) 3 8
N4 Zn3 N4 119(2) 6 8
N4 Zn3 N4 61(2) 2_565 8
N4 Zn3 N4 130(2) 5_565 8
N4 Zn3 N4 97.7(9) 7_565 4_565
N4 Zn3 N4 82.3(9) 3 4_565
N4 Zn3 N4 61(2) 6 4_565
N4 Zn3 N4 119(2) 2_565 4_565
N4 Zn3 N4 50(2) 5_565 4_565
N4 Zn3 N4 180.0(15) 8 4_565
N4 Zn3 N4 61(2) 7_565 .
N4 Zn3 N4 119(2) 3 .
N4 Zn3 N4 97.7(9) 6 .
N4 Zn3 N4 82.3(9) 2_565 .
N4 Zn3 N4 179.997(2) 5_565 .
N4 Zn3 N4 50(2) 8 .
N4 Zn3 N4 130(2) 4_565 .
C11 N3 C11 93(2) 2_565 7_565
C11 N3 C11 120(2) 2_565 .
C11 N3 C11 56(3) 7_565 .
C11 N3 C11 56(3) 2_565 8
C11 N3 C11 120(2) 7_565 8
C11 N3 C11 93(2) . 8
C11 N3 Zn1 120.2(12) 2_565 .
C11 N3 Zn1 120.2(12) 7_565 .
C11 N3 Zn1 120.2(12) . .
C11 N3 Zn1 120.2(13) 8 .
C15 N4 C18 108.8(10) . .
C15 N4 N4 80(2) . 8
C18 N4 N4 135(4) . 8
C15 N4 Zn3 127.0(10) . .
C18 N4 Zn3 124.1(9) . .
N4 N4 Zn3 65.2(10) 8 .
N3 C11 C12 116(2) . .
N3 C11 H11A 122.1 . .
C12 C11 H11A 122.1 . .
C11 C12 C13 102(3) . .
C11 C12 H12A 129.2 . .
C13 C12 H12A 129.2 . .
C12 C13 C12 105(3) 2_565 8
C12 C13 C12 52(3) 2_565 7_565
C12 C13 C12 130(4) 8 7_565
C12 C13 C12 130(4) 2_565 .
C12 C13 C12 52(3) 8 .
C12 C13 C12 105(3) 7_565 .
C12 C13 C14 114.8(19) 2_565 .
C12 C13 C14 114.8(19) 8 .
C12 C13 C14 114.8(19) 7_565 .
C12 C13 C14 114.8(19) . .
C15 C14 C15 53(3) . 8
C15 C14 C15 99(3) . 2_565
C15 C14 C15 76(4) 8 2_565
C15 C14 C15 76(4) . 7_565
C15 C14 C15 99(3) 8 7_565
C15 C14 C15 53(3) 2_565 7_565
C15 C14 C13 130.5(14) . .
C15 C14 C13 130.5(14) 8 .
C15 C14 C13 130.5(14) 2_565 .
C15 C14 C13 130.5(14) 7_565 .
C15 C15 N4 100(2) 8 .
C15 C15 C14 63.6(16) 8 .
N4 C15 C14 142(2) . .
C15 C15 C16 134(3) 8 .
N4 C15 C16 109.0(11) . .
C14 C15 C16 106.5(17) . .
C15 C15 C15 90.001(4) 8 7_565
N4 C15 C15 97(2) . 7_565
C14 C15 C15 51.9(19) . 7_565
C16 C15 C15 120(3) . 7_565
C17 C16 C15 107.2(11) . .
C17 C16 H16A 126.4 . .
C15 C16 H16A 126.4 . .
C16 C17 C18 107.8(10) . .
C16 C17 H17A 126.1 . .
C18 C17 H17A 126.1 . .
N4 C18 C19 109.5(18) . .
N4 C18 C17 106.5(10) . .
C19 C18 C17 144(2) . .
C18 C19 C18 154(4) . 6
C18 C19 C20 102.7(15) . .
C18 C19 C20 102.7(15) 6 .
C21 C20 C25 119.0(16) . .
C21 C20 C19 112(4) . .
C25 C20 C19 129(4) . .
F1 C21 C20 120.0(12) . .
F1 C21 C22 119.7(11) . .
C20 C21 C22 120.3(13) . .
F2 C22 C23 120.2(11) . .
F2 C22 C21 119.4(11) . .
C23 C22 C21 120.3(11) . .
F3 C23 C22 120.2(11) . .
F3 C23 C24 120.1(11) . .
C22 C23 C24 119.7(11) . .
F4 C24 C23 119.8(11) . .
F4 C24 C25 120.0(11) . .
C23 C24 C25 120.1(11) . .
F5 C25 C24 120.2(11) . .
F5 C25 C20 119.3(12) . .
C24 C25 C20 120.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.001(5) .
Zn1 O1 2.001(5) 2_565
Zn1 O1 2.001(5) 8
Zn1 O1 2.001(5) 7_565
Zn1 N3 2.050(17) .
Zn1 Zn1 2.938(3) 5_566
Zn2 N1 1.898(11) 5_676
Zn2 N1 1.898(11) .
Zn2 N2 2.002(11) .
Zn2 N2 2.002(11) 5_676
Zn2 O2 2.45(3) .
Zn2 O2 2.45(3) 5_676
O1 C1 1.227(6) .
N1 C9 1.500(12) .
N1 C9 1.500(12) 3_656
N2 C7 1.377(11) .
N2 C7 1.377(11) 7_575
C1 O1 1.227(6) 6_556
C1 C2 1.541(14) .
C2 C3 1.357(8) .
C2 C3 1.357(8) 6_556
C3 C4 1.341(10) .
C3 H3A 0.9500 .
C4 C5 1.355(8) .
C4 H4A 0.9500 .
C5 C4 1.355(8) 6_556
C5 C6 1.458(12) .
C6 C9 1.368(12) .
C6 C7 1.452(12) .
C7 C8 1.406(13) .
C8 C8 1.349(18) 7_575
C8 H8 0.9500 .
C9 C10 1.396(12) .
C10 C10 1.371(19) 3_656
C10 H10 0.9500 .
Zn3 N4 2.036(9) 7_565
Zn3 N4 2.036(9) 3
Zn3 N4 2.036(9) 6
Zn3 N4 2.036(9) 2_565
Zn3 N4 2.036(9) 5_565
Zn3 N4 2.036(9) 8
Zn3 N4 2.036(9) 4_565
Zn3 N4 2.036(9) .
N3 C11 1.317(10) 2_565
N3 C11 1.318(10) 7_565
N3 C11 1.318(10) .
N3 C11 1.318(10) 8
N4 C15 1.354(10) .
N4 C18 1.383(10) .
N4 N4 1.71(6) 8
C11 C12 1.346(11) .
C11 H11A 0.9500 .
C12 C13 1.388(11) .
C12 H12A 0.9500 .
C13 C12 1.388(11) 2_565
C13 C12 1.388(11) 8
C13 C12 1.388(11) 7_565
C13 C14 1.509(11) .
C14 C15 1.402(10) .
C14 C15 1.402(10) 8
C14 C15 1.402(10) 2_565
C14 C15 1.402(10) 7_565
C15 C15 1.25(7) 8
C15 C16 1.434(10) .
C15 C15 1.73(8) 7_565
C16 C17 1.353(11) .
C16 H16A 0.9500 .
C17 C18 1.463(10) .
C17 H17A 0.9500 .
C18 C19 1.406(10) .
C19 C18 1.406(10) 6
C19 C20 1.509(11) .
C20 C21 1.41(3) .
C20 C25 1.42(3) .
C21 F1 1.337(10) .
C21 C22 1.41(3) .
C22 F2 1.340(10) .
C22 C23 1.41(3) .
C23 F3 1.339(10) .
C23 C24 1.41(3) .
C24 F4 1.341(10) .
C24 C25 1.41(3) .
C25 F5 1.338(10) .
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
O1 Zn1 O1 C1 1.6(8) 2_565 .
O1 Zn1 O1 C1 81.6(8) 8 .
O1 Zn1 O1 C1 -77.8(8) 7_565 .
N3 Zn1 O1 C1 -178.4(8) . .
Zn1 Zn1 O1 C1 1.6(8) 5_566 .
N1 Zn2 N1 C9 180(100) 5_676 .
N2 Zn2 N1 C9 0.0 . .
N2 Zn2 N1 C9 180.0 5_676 .
O2 Zn2 N1 C9 -90.0 . .
O2 Zn2 N1 C9 90.0 5_676 .
N1 Zn2 N1 C9 0.0 5_676 3_656
N2 Zn2 N1 C9 180.0 . 3_656
N2 Zn2 N1 C9 0.0 5_676 3_656
O2 Zn2 N1 C9 90.0 . 3_656
O2 Zn2 N1 C9 -90.0 5_676 3_656
N1 Zn2 N2 C7 180.0 5_676 .
N1 Zn2 N2 C7 0.0 . .
N2 Zn2 N2 C7 0(100) 5_676 .
O2 Zn2 N2 C7 90.0 . .
O2 Zn2 N2 C7 -90.0 5_676 .
N1 Zn2 N2 C7 0.0 5_676 7_575
N1 Zn2 N2 C7 180.0 . 7_575
N2 Zn2 N2 C7 0.0 5_676 7_575
O2 Zn2 N2 C7 -90.0 . 7_575
O2 Zn2 N2 C7 90.0 5_676 7_575
Zn1 O1 C1 O1 -3.6(17) . 6_556
Zn1 O1 C1 C2 179.1(5) . .
O1 C1 C2 C3 179.4(9) 6_556 .
O1 C1 C2 C3 -3.0(14) . .
O1 C1 C2 C3 3.0(14) 6_556 6_556
O1 C1 C2 C3 -179.4(9) . 6_556
C3 C2 C3 C4 -3.6(15) 6_556 .
C1 C2 C3 C4 179.9(8) . .
C2 C3 C4 C5 0.9(13) . .
C3 C4 C5 C4 1.8(14) . 6_556
C3 C4 C5 C6 177.5(8) . .
C4 C5 C6 C9 87.7(7) 6_556 .
C4 C5 C6 C9 -87.7(7) . .
C4 C5 C6 C7 -92.3(7) 6_556 .
C4 C5 C6 C7 92.3(7) . .
C7 N2 C7 C8 0.0 7_575 .
Zn2 N2 C7 C8 180.0 . .
C7 N2 C7 C6 180.0 7_575 .
Zn2 N2 C7 C6 0.0 . .
C9 C6 C7 N2 0.0 . .
C5 C6 C7 N2 180.0 . .
C9 C6 C7 C8 180.0 . .
C5 C6 C7 C8 0.0 . .
N2 C7 C8 C8 0.0 . 7_575
C6 C7 C8 C8 180.0 . 7_575
C7 C6 C9 C10 180.0 . .
C5 C6 C9 C10 0.0 . .
C7 C6 C9 N1 0.0 . .
C5 C6 C9 N1 180.0 . .
C9 N1 C9 C6 180.0 3_656 .
Zn2 N1 C9 C6 0.0 . .
C9 N1 C9 C10 0.0 3_656 .
Zn2 N1 C9 C10 180.0 . .
C6 C9 C10 C10 180.0 . 3_656
N1 C9 C10 C10 0.0 . 3_656
O1 Zn1 N3 C11 78.6(16) . 2_565
O1 Zn1 N3 C11 -101.4(16) 2_565 2_565
O1 Zn1 N3 C11 166.9(15) 8 2_565
O1 Zn1 N3 C11 -13.1(15) 7_565 2_565
Zn1 Zn1 N3 C11 123(100) 5_566 2_565
O1 Zn1 N3 C11 -166.9(15) . 7_565
O1 Zn1 N3 C11 13.1(15) 2_565 7_565
O1 Zn1 N3 C11 -78.6(16) 8 7_565
O1 Zn1 N3 C11 101.4(16) 7_565 7_565
Zn1 Zn1 N3 C11 -123(100) 5_566 7_565
O1 Zn1 N3 C11 -101.4(16) . .
O1 Zn1 N3 C11 78.6(16) 2_565 .
O1 Zn1 N3 C11 -13.1(15) 8 .
O1 Zn1 N3 C11 166.9(15) 7_565 .
Zn1 Zn1 N3 C11 -57(100) 5_566 .
O1 Zn1 N3 C11 13.1(15) . 8
O1 Zn1 N3 C11 -166.9(15) 2_565 8
O1 Zn1 N3 C11 101.4(16) 8 8
O1 Zn1 N3 C11 -78.6(16) 7_565 8
Zn1 Zn1 N3 C11 57(100) 5_566 8
N4 Zn3 N4 C15 52(5) 7_565 .
N4 Zn3 N4 C15 -128(5) 3 .
N4 Zn3 N4 C15 -176(3) 6 .
N4 Zn3 N4 C15 4(3) 2_565 .
N4 Zn3 N4 C15 -9(8) 5_565 .
N4 Zn3 N4 C15 -54(5) 8 .
N4 Zn3 N4 C15 126(5) 4_565 .
N4 Zn3 N4 C18 -125(5) 7_565 .
N4 Zn3 N4 C18 55(5) 3 .
N4 Zn3 N4 C18 7(6) 6 .
N4 Zn3 N4 C18 -173(6) 2_565 .
N4 Zn3 N4 C18 174(9) 5_565 .
N4 Zn3 N4 C18 129(5) 8 .
N4 Zn3 N4 C18 -51(5) 4_565 .
N4 Zn3 N4 N4 105.8(4) 7_565 8
N4 Zn3 N4 N4 -74.2(4) 3 8
N4 Zn3 N4 N4 -122.0(17) 6 8
N4 Zn3 N4 N4 58.0(17) 2_565 8
N4 Zn3 N4 N4 45(3) 5_565 8
N4 Zn3 N4 N4 180.0 4_565 8
C11 N3 C11 C12 -29.5(19) 2_565 .
C11 N3 C11 C12 -102(2) 7_565 .
C11 N3 C11 C12 22(4) 8 .
Zn1 N3 C11 C12 150.5(19) . .
N3 C11 C12 C13 50(3) . .
C11 C12 C13 C12 -24.1(16) . 2_565
C11 C12 C13 C12 -101(2) . 8
C11 C12 C13 C12 29(4) . 7_565
C11 C12 C13 C14 155.9(16) . .
C12 C13 C14 C15 -7(3) 2_565 .
C12 C13 C14 C15 115(3) 8 .
C12 C13 C14 C15 -65(3) 7_565 .
C12 C13 C14 C15 173(3) . .
C12 C13 C14 C15 65(3) 2_565 8
C12 C13 C14 C15 -173(3) 8 8
C12 C13 C14 C15 7(3) 7_565 8
C12 C13 C14 C15 -115(3) . 8
C12 C13 C14 C15 173(3) 2_565 2_565
C12 C13 C14 C15 -65(3) 8 2_565
C12 C13 C14 C15 115(3) 7_565 2_565
C12 C13 C14 C15 -7(3) . 2_565
C12 C13 C14 C15 -115(3) 2_565 7_565
C12 C13 C14 C15 7(3) 8 7_565
C12 C13 C14 C15 -173(3) 7_565 7_565
C12 C13 C14 C15 65(3) . 7_565
C18 N4 C15 C15 -135(4) . 8
N4 N4 C15 C15 0.000(1) 8 8
Zn3 N4 C15 C15 48(4) . 8
C18 N4 C15 C14 166(6) . .
N4 N4 C15 C14 -59(6) 8 .
Zn3 N4 C15 C14 -11(9) . .
C18 N4 C15 C16 9(7) . .
N4 N4 C15 C16 143(4) 8 .
Zn3 N4 C15 C16 -168(3) . .
C18 N4 C15 C15 134(4) . 7_565
N4 N4 C15 C15 -91.2(2) 8 7_565
Zn3 N4 C15 C15 -43(4) . 7_565
C15 C14 C15 C15 -65(2) 2_565 8
C15 C14 C15 C15 -112.9(14) 7_565 8
C13 C14 C15 C15 115(2) . 8
C15 C14 C15 N4 71(7) 8 .
C15 C14 C15 N4 6(5) 2_565 .
C15 C14 C15 N4 -42(7) 7_565 .
C13 C14 C15 N4 -174(5) . .
C15 C14 C15 C16 -131(3) 8 .
C15 C14 C15 C16 164(5) 2_565 .
C15 C14 C15 C16 116(3) 7_565 .
C13 C14 C15 C16 -16(5) . .
C15 C14 C15 C15 112.9(14) 8 7_565
C15 C14 C15 C15 48(2) 2_565 7_565
C13 C14 C15 C15 -132(2) . 7_565
C15 C15 C16 C17 118(4) 8 .
N4 C15 C16 C17 -7(7) . .
C14 C15 C16 C17 -173(5) . .
C15 C15 C16 C17 -118(5) 7_565 .
C15 C16 C17 C18 3(8) . .
C15 N4 C18 C19 175(6) . .
N4 N4 C18 C19 80(7) 8 .
Zn3 N4 C18 C19 -8(9) . .
C15 N4 C18 C17 -7(7) . .
N4 N4 C18 C17 -102(5) 8 .
Zn3 N4 C18 C17 170(4) . .
C16 C17 C18 N4 2(8) . .
C16 C17 C18 C19 180(11) . .
N4 C18 C19 C18 14(27) . 6
C17 C18 C19 C18 -163(12) . 6
N4 C18 C19 C20 -179(5) . .
C17 C18 C19 C20 3(16) . .
C18 C19 C20 C21 -87(6) . .
C18 C19 C20 C21 87(6) 6 .
C18 C19 C20 C25 93(6) . .
C18 C19 C20 C25 -93(6) 6 .
C25 C20 C21 F1 180.0 . .
C19 C20 C21 F1 0.0 . .
C25 C20 C21 C22 0.0 . .
C19 C20 C21 C22 180.0 . .
F1 C21 C22 F2 0.0 . .
C20 C21 C22 F2 180.0 . .
F1 C21 C22 C23 180.0 . .
C20 C21 C22 C23 0.0 . .
F2 C22 C23 F3 0.0 . .
C21 C22 C23 F3 180.0 . .
F2 C22 C23 C24 180.0 . .
C21 C22 C23 C24 0.0 . .
F3 C23 C24 F4 0.0 . .
C22 C23 C24 F4 180.0 . .
F3 C23 C24 C25 180.0 . .
C22 C23 C24 C25 0.0 . .
F4 C24 C25 F5 0.0 . .
C23 C24 C25 F5 180.0 . .
F4 C24 C25 C20 180.0 . .
C23 C24 C25 C20 0.0 . .
C21 C20 C25 F5 180.0 . .
C19 C20 C25 F5 0.0 . .
C21 C20 C25 C24 0.0 . .
C19 C20 C25 C24 180.0 . .
