#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:12:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178805 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105956.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_4105956
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 Cl F10 Fe N10 O8 Zn3, 36(C3 H7 N O)'
_chemical_formula_sum            'C198 H292 Cl F10 Fe N46 O54 Zn3'
_chemical_formula_weight         4658.19
_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                   16.614(3)
_cell_length_b                   16.640(3)
_cell_length_c                   22.194(5)
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.04
_cell_measurement_theta_min      2.66
_cell_volume                     6136(2)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1142
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16650
_diffrn_reflns_theta_full        50.36
_diffrn_reflns_theta_max         50.36
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.7138
_exptl_absorpt_correction_T_min  0.3872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             2457
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0856
_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)+(0.1247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2249
_reflns_number_gt                1670
_reflns_number_total             3567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111042f_si_003.cif
_cod_data_source_block           n0194_0m
_cod_original_cell_volume        6135.5(19)
_cod_database_code               4105956
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 0.43536(7) 0.0591(6) Uani 1 4 d SU
Fe1 Fe 0.5000 1.0000 0.5000 0.1460(18) Uani 1 8 d SU
F1 F 0.2975(17) 0.4058(18) 0.0000 0.321(8) Uani 0.50 2 d SPDU
F2 F 0.4331(16) 0.2882(17) 0.0000 0.318(8) Uani 0.50 2 d SPDU
F3 F 0.4305(18) 0.1511(18) 0.0000 0.347(9) Uani 0.50 2 d SPDU
F4 F 0.2406(18) 0.0723(17) 0.0000 0.306(8) Uani 0.50 2 d SPDU
F5 F 0.1108(19) 0.1837(15) 0.0000 0.312(8) Uani 0.50 2 d SPDU
Cl1 Cl 0.5000 1.0000 0.3847(6) 0.158(3) Uani 0.50 4 d SPU
O1 O 0.0821(2) 0.5845(2) 0.4526(2) 0.0938(15) Uani 1 1 d U
N1 N 0.5000 0.8802(4) 0.5000 0.110(3) Uani 1 4 d SU
N2 N 0.3776(5) 1.0000 0.5000 0.111(3) Uani 1 4 d SU
C1 C 0.1103(5) 0.6093(5) 0.5000 0.073(2) Uani 1 2 d SU
C2 C 0.1691(4) 0.6693(4) 0.5000 0.081(2) Uani 1 2 d SU
C3 C 0.2001(3) 0.7010(3) 0.4449(4) 0.096(2) Uani 1 1 d U
H3A H 0.1824 0.6792 0.4076 0.116 Uiso 1 1 calc R
C4 C 0.2551(4) 0.7624(4) 0.4451(4) 0.116(2) Uani 1 1 d U
H4A H 0.2709 0.7873 0.4084 0.140 Uiso 1 1 calc R
C5 C 0.2876(5) 0.7878(5) 0.5000 0.101(3) Uani 1 2 d SU
C6 C 0.3574(4) 0.8547(4) 0.5000 0.103(2) Uani 1 2 d SU
C7 C 0.3249(4) 0.9373(4) 0.5000 0.100(2) Uani 1 2 d SU
C8 C 0.2510(4) 0.9617(4) 0.5000 0.099(3) Uani 1 2 d SU
H8A H 0.2046 0.9282 0.5000 0.119 Uiso 1 2 calc SR
C9 C 0.4341(4) 0.8316(4) 0.5000 0.102(2) Uani 1 2 d SU
C10 C 0.4559(4) 0.7446(4) 0.5000 0.107(3) Uani 1 2 d SU
H10A H 0.4207 0.6996 0.5000 0.128 Uiso 1 2 calc SR
Zn2 Zn 0.0000 0.5000 0.0000 0.248(3) Uani 1 8 d SDU
N3 N 0.0000 0.5000 0.3474(6) 0.142(4) Uani 1 4 d SDU
N4 N 0.0649(12) 0.4504(11) 0.0768(9) 0.253(5) Uani 0.50 1 d PDU
C11 C 0.0566(10) 0.5388(8) 0.3089(8) 0.156(4) Uani 0.50 1 d PDU
H11A H 0.0993 0.5640 0.3303 0.187 Uiso 0.50 1 calc PR
C12 C 0.0630(12) 0.5478(9) 0.2471(9) 0.171(5) Uani 0.50 1 d PDU
H12A H 0.1014 0.5793 0.2260 0.205 Uiso 0.50 1 calc PR
C13 C 0.0000 0.5000 0.2213(11) 0.183(5) Uani 1 4 d SDU
C14 C 0.0000 0.5000 0.1523(11) 0.204(5) Uani 1 4 d SDU
C15 C 0.0557(12) 0.4469(12) 0.1322(11) 0.235(5) Uani 0.50 1 d PDU
C16 C 0.1110(18) 0.3858(16) 0.1555(12) 0.255(6) Uani 0.50 1 d PDU
H16A H 0.1250 0.3786 0.1966 0.306 Uiso 0.50 1 calc PR
C17 C 0.1395(17) 0.3404(17) 0.1082(12) 0.265(6) Uani 0.50 1 d PDU
H17A H 0.1584 0.2865 0.1092 0.318 Uiso 0.50 1 calc PR
C18 C 0.1341(18) 0.3937(18) 0.05585(2) 0.270(5) Uani 0.50 1 d PDU
C19 C 0.143(3) 0.353(2) 0.0000 0.279(6) Uani 0.50 2 d SPDU
C20 C 0.215(3) 0.290(3) 0.0000 0.301(6) Uani 0.50 2 d SPGDU
C21 C 0.295(4) 0.3147(19) 0.0000(8) 0.311(6) Uani 0.50 2 d SPGDU
C22 C 0.356(2) 0.258(4) 0.0000(12) 0.316(6) Uani 0.50 2 d SPGDU
C23 C 0.337(3) 0.176(3) 0.0000(14) 0.319(6) Uani 0.50 2 d SPGDU
C24 C 0.257(4) 0.1520(18) 0.0000(13) 0.312(6) Uani 0.50 2 d SPGDU
C25 C 0.196(2) 0.209(4) 0.0000(8) 0.309(6) Uani 0.50 2 d SPGDU
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'
Fe Fe -1.1336 3.1974 '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'
Cl Cl 0.3639 0.7018 '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
N3 Zn1 O1 101.08(16) . 2_565
N3 Zn1 O1 101.08(16) . .
O1 Zn1 O1 157.8(3) 2_565 .
N3 Zn1 O1 101.08(16) . 7_565
O1 Zn1 O1 86.2(2) 2_565 7_565
O1 Zn1 O1 89.6(2) . 7_565
N3 Zn1 O1 101.08(16) . 8
O1 Zn1 O1 89.6(2) 2_565 8
O1 Zn1 O1 86.2(2) . 8
O1 Zn1 O1 157.8(3) 7_565 8
N3 Zn1 Zn1 180.000(1) . 5_566
O1 Zn1 Zn1 78.92(16) 2_565 5_566
O1 Zn1 Zn1 78.92(16) . 5_566
O1 Zn1 Zn1 78.92(16) 7_565 5_566
O1 Zn1 Zn1 78.92(16) 8 5_566
N1 Fe1 N1 180.000(4) 5_676 .
N1 Fe1 N2 90.000(1) 5_676 .
N1 Fe1 N2 90.000(2) . .
N1 Fe1 N2 90.000(2) 5_676 5_676
N1 Fe1 N2 90.000(1) . 5_676
N2 Fe1 N2 180.000(1) . 5_676
N1 Fe1 Cl1 90.000(1) 5_676 5_676
N1 Fe1 Cl1 90.000(1) . 5_676
N2 Fe1 Cl1 90.000(1) . 5_676
N2 Fe1 Cl1 90.000(1) 5_676 5_676
N1 Fe1 Cl1 90.000(1) 5_676 .
N1 Fe1 Cl1 90.000(1) . .
N2 Fe1 Cl1 90.000(1) . .
N2 Fe1 Cl1 90.000(1) 5_676 .
Cl1 Fe1 Cl1 180.000(4) 5_676 .
C1 O1 Zn1 131.7(6) . .
C9 N1 C9 107.1(7) . 3_656
C9 N1 Fe1 126.5(4) . .
C9 N1 Fe1 126.5(4) 3_656 .
C7 N2 C7 99.9(8) . 7_575
C7 N2 Fe1 130.1(4) . .
C7 N2 Fe1 130.1(4) 7_575 .
O1 C1 O1 118.5(9) . 6_556
O1 C1 C2 120.6(5) . .
O1 C1 C2 120.6(5) 6_556 .
C1 C2 C3 121.1(4) . 6_556
C1 C2 C3 121.1(4) . .
C3 C2 C3 117.9(8) 6_556 .
C4 C3 C2 120.9(8) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C3 C4 C5 119.0(8) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C4 C5 C4 121.2(8) . 6_556
C4 C5 C6 119.2(4) . .
C4 C5 C6 119.2(4) 6_556 .
C9 C6 C7 128.3(7) . .
C9 C6 C5 119.4(6) . .
C7 C6 C5 112.3(6) . .
C8 C7 N2 111.8(6) . .
C8 C7 C6 129.8(7) . .
N2 C7 C6 118.5(6) . .
C8 C8 C7 108.3(4) 7_575 .
C8 C8 H8A 125.9 7_575 .
C7 C8 H8A 125.9 . .
C6 C9 N1 126.7(6) . .
C6 C9 C10 120.9(6) . .
N1 C9 C10 112.4(6) . .
C10 C10 C9 104.1(4) 3_656 .
C10 C10 H10A 128.0 3_656 .
C9 C10 H10A 128.0 . .
N4 Zn2 N4 180.0(10) 3 7_565
N4 Zn2 N4 59.3(11) 3 6
N4 Zn2 N4 120.7(11) 7_565 6
N4 Zn2 N4 135.5(10) 3 .
N4 Zn2 N4 44.5(10) 7_565 .
N4 Zn2 N4 102.9(11) 6 .
N4 Zn2 N4 102.9(11) 3 8
N4 Zn2 N4 77.1(11) 7_565 8
N4 Zn2 N4 135.5(10) 6 8
N4 Zn2 N4 59.3(11) . 8
N4 Zn2 N4 44.5(10) 3 5_565
N4 Zn2 N4 135.5(10) 7_565 5_565
N4 Zn2 N4 77.1(11) 6 5_565
N4 Zn2 N4 180.0(9) . 5_565
N4 Zn2 N4 120.7(11) 8 5_565
N4 Zn2 N4 120.7(11) 3 2_565
N4 Zn2 N4 59.3(11) 7_565 2_565
N4 Zn2 N4 180.000(2) 6 2_565
N4 Zn2 N4 77.1(11) . 2_565
N4 Zn2 N4 44.5(10) 8 2_565
N4 Zn2 N4 102.9(11) 5_565 2_565
N4 Zn2 N4 77.1(11) 3 4_565
N4 Zn2 N4 102.9(11) 7_565 4_565
N4 Zn2 N4 44.5(10) 6 4_565
N4 Zn2 N4 120.7(11) . 4_565
N4 Zn2 N4 180.0(10) 8 4_565
N4 Zn2 N4 59.3(11) 5_565 4_565
N4 Zn2 N4 135.5(10) 2_565 4_565
C11 N3 C11 53.9(11) 2_565 8
C11 N3 C11 106.3(18) 2_565 .
C11 N3 C11 82.6(15) 8 .
C11 N3 C11 82.6(15) 2_565 7_565
C11 N3 C11 106.3(18) 8 7_565
C11 N3 C11 53.9(11) . 7_565
C11 N3 Zn1 126.8(9) 2_565 .
C11 N3 Zn1 126.8(9) 8 .
C11 N3 Zn1 126.8(9) . .
C11 N3 Zn1 126.8(9) 7_565 .
C15 N4 C18 111.0(16) . .
C15 N4 N4 92.7(13) . 7_565
C18 N4 N4 127.2(13) . 7_565
C15 N4 Zn2 137.1(19) . .
C18 N4 Zn2 111.1(12) . .
N4 N4 Zn2 67.7(5) 7_565 .
C12 C11 N3 133.9(18) . .
C12 C11 C12 52.5(11) . 7_565
N3 C11 C12 96.9(11) . 7_565
C12 C11 H11A 113.1 . .
N3 C11 H11A 113.1 . .
C12 C11 H11A 128.6 7_565 .
C11 C12 C13 106(2) . .
C11 C12 C11 40.1(9) . 7_565
C13 C12 C11 80.5(15) . 7_565
C11 C12 H12A 126.9 . .
C13 C12 H12A 126.9 . .
C11 C12 H12A 140.8 7_565 .
C12 C13 C12 133(3) . 2_565
C12 C13 C12 67.4(14) . 7_565
C12 C13 C12 93.8(17) 2_565 7_565
C12 C13 C12 93.8(17) . 8
C12 C13 C12 67.4(14) 2_565 8
C12 C13 C12 133(3) 7_565 8
C12 C13 C14 113.5(14) . .
C12 C13 C14 113.5(14) 2_565 .
C12 C13 C14 113.5(14) 7_565 .
C12 C13 C14 113.5(14) 8 .
C15 C14 C15 142(3) 8 7_565
C15 C14 C15 86.2(14) 8 .
C15 C14 C15 81.4(16) 7_565 .
C15 C14 C15 81.4(16) 8 2_565
C15 C14 C15 86.2(14) 7_565 2_565
C15 C14 C15 142(3) . 2_565
C15 C14 C13 109.1(17) 8 .
C15 C14 C13 109.1(17) 7_565 .
C15 C14 C13 109.1(17) . .
C15 C14 C13 109.1(17) 2_565 .
N4 C15 C14 112(3) . .
N4 C15 C16 108(2) . .
C14 C15 C16 140(3) . .
N4 C15 C15 87.3(13) . 7_565
C14 C15 C15 49.3(8) . 7_565
C16 C15 C15 134.0(10) . 7_565
N4 C15 C15 97.1(14) . 8
C14 C15 C15 46.9(7) . 8
C16 C15 C15 128.9(12) . 8
C15 C15 C15 90.000(1) 7_565 8
C17 C16 C15 109(2) . .
C17 C16 H16A 125.4 . .
C15 C16 H16A 125.4 . .
C16 C17 C18 105(2) . .
C16 C17 H17A 127.7 . .
C18 C17 H17A 127.7 . .
C19 C18 C17 114(3) . .
C19 C18 N4 128(2) . .
C17 C18 N4 100.1(16) . .
C18 C19 C18 122(3) . 6
C18 C19 C20 113(2) . .
C18 C19 C20 113(2) 6 .
C21 C20 C25 120.0 . .
C21 C20 C19 122(5) . .
C25 C20 C19 118(5) . .
C20 C21 C22 120.0 . .
C20 C21 F1 108(5) . .
C22 C21 F1 132(5) . .
F2 C22 C23 125(6) . .
F2 C22 C21 115(6) . .
C23 C22 C21 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 F3 92(5) . .
C24 C23 F3 148(5) . .
F4 C24 C25 121(6) . .
F4 C24 C23 119(6) . .
C25 C24 C23 120.0 . .
C24 C25 C20 120.0 . .
C24 C25 F5 120(5) . .
C20 C25 F5 120(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.952(14) .
Zn1 O1 1.996(3) 2_565
Zn1 O1 1.996(3) .
Zn1 O1 1.996(3) 7_565
Zn1 O1 1.996(3) 8
Zn1 Zn1 2.869(3) 5_566
Fe1 N1 1.993(7) 5_676
Fe1 N1 1.993(7) .
Fe1 N2 2.033(8) .
Fe1 N2 2.033(8) 5_676
Fe1 Cl1 2.558(13) 5_676
Fe1 Cl1 2.558(13) .
F1 C21 1.52(4) .
F2 C22 1.37(4) .
F3 C23 1.60(5) .
F4 C24 1.36(3) .
F5 C25 1.48(4) .
O1 C1 1.223(5) .
N1 C9 1.362(8) .
N1 C9 1.362(8) 3_656
N2 C7 1.363(8) .
N2 C7 1.363(8) 7_575
C1 O1 1.223(5) 6_556
C1 C2 1.397(12) .
C2 C3 1.428(7) 6_556
C2 C3 1.428(7) .
C3 C4 1.370(7) .
C3 H3A 0.9500 .
C4 C5 1.400(8) .
C4 H4A 0.9500 .
C5 C4 1.400(8) 6_556
C5 C6 1.607(10) .
C6 C9 1.330(9) .
C6 C7 1.477(9) .
C7 C8 1.293(9) .
C8 C8 1.275(13) 7_575
C8 H8A 0.9500 .
C9 C10 1.493(9) .
C10 C10 1.466(14) 3_656
C10 H10A 0.9500 .
Zn2 N4 2.180(18) 3
Zn2 N4 2.180(18) 7_565
Zn2 N4 2.180(18) 6
Zn2 N4 2.180(18) .
Zn2 N4 2.180(18) 8
Zn2 N4 2.180(18) 5_565
Zn2 N4 2.180(18) 2_565
Zn2 N4 2.180(18) 4_565
N3 C11 1.426(15) 2_565
N3 C11 1.426(15) 8
N3 C11 1.426(15) .
N3 C11 1.426(15) 7_565
N4 C15 1.24(2) .
N4 C18 1.56(2) .
N4 N4 1.65(4) 7_565
C11 C12 1.38(2) .
C11 C12 1.99(2) 7_565
C11 H11A 0.9500 .
C12 C13 1.434(17) .
C12 C11 1.99(2) 7_565
C12 H12A 0.9500 .
C13 C12 1.434(17) 2_565
C13 C12 1.434(17) 7_565
C13 C12 1.434(17) 8
C13 C14 1.53(3) .
C14 C15 1.35(2) 8
C14 C15 1.35(2) 7_565
C14 C15 1.35(2) .
C14 C15 1.35(2) 2_565
C15 C16 1.46(3) .
C15 C15 1.77(4) 7_565
C15 C15 1.85(4) 8
C16 C17 1.38(3) .
C16 H16A 0.9500 .
C17 C18 1.46(3) .
C17 H17A 0.9500 .
C18 C19 1.42(2) .
C19 C18 1.42(2) 6
C19 C20 1.60(3) .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
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
N3 Zn1 O1 C1 -176.9(6) . .
O1 Zn1 O1 C1 3.1(6) 2_565 .
O1 Zn1 O1 C1 -75.7(7) 7_565 .
O1 Zn1 O1 C1 82.5(7) 8 .
Zn1 Zn1 O1 C1 3.1(6) 5_566 .
N1 Fe1 N1 C9 0(100) 5_676 .
N2 Fe1 N1 C9 0.0 . .
N2 Fe1 N1 C9 180.0 5_676 .
Cl1 Fe1 N1 C9 90.0 5_676 .
Cl1 Fe1 N1 C9 -90.0 . .
N1 Fe1 N1 C9 180(100) 5_676 3_656
N2 Fe1 N1 C9 180.0 . 3_656
N2 Fe1 N1 C9 0.0 5_676 3_656
Cl1 Fe1 N1 C9 -90.0 5_676 3_656
Cl1 Fe1 N1 C9 90.0 . 3_656
N1 Fe1 N2 C7 180.0 5_676 .
N1 Fe1 N2 C7 0.0 . .
N2 Fe1 N2 C7 0(100) 5_676 .
Cl1 Fe1 N2 C7 -90.0 5_676 .
Cl1 Fe1 N2 C7 90.0 . .
N1 Fe1 N2 C7 0.0 5_676 7_575
N1 Fe1 N2 C7 180.0 . 7_575
N2 Fe1 N2 C7 0.0 5_676 7_575
Cl1 Fe1 N2 C7 90.0 5_676 7_575
Cl1 Fe1 N2 C7 -90.0 . 7_575
Zn1 O1 C1 O1 -6.0(12) . 6_556
Zn1 O1 C1 C2 179.0(4) . .
O1 C1 C2 C3 177.5(6) . 6_556
O1 C1 C2 C3 2.6(11) 6_556 6_556
O1 C1 C2 C3 -2.6(11) . .
O1 C1 C2 C3 -177.5(6) 6_556 .
C1 C2 C3 C4 177.0(6) . .
C3 C2 C3 C4 -3.0(11) 6_556 .
C2 C3 C4 C5 7.2(10) . .
C3 C4 C5 C4 -11.5(13) . 6_556
C3 C4 C5 C6 175.0(6) . .
C4 C5 C6 C9 -93.2(7) . .
C4 C5 C6 C9 93.2(7) 6_556 .
C4 C5 C6 C7 86.8(7) . .
C4 C5 C6 C7 -86.8(7) 6_556 .
C7 N2 C7 C8 0.0 7_575 .
Fe1 N2 C7 C8 180.0 . .
C7 N2 C7 C6 180.0 7_575 .
Fe1 N2 C7 C6 0.0 . .
C9 C6 C7 C8 180.0 . .
C5 C6 C7 C8 0.0 . .
C9 C6 C7 N2 0.0 . .
C5 C6 C7 N2 180.0 . .
N2 C7 C8 C8 0.0 . 7_575
C6 C7 C8 C8 180.0 . 7_575
C7 C6 C9 N1 0.0 . .
C5 C6 C9 N1 180.0 . .
C7 C6 C9 C10 180.0 . .
C5 C6 C9 C10 0.0 . .
C9 N1 C9 C6 180.0 3_656 .
Fe1 N1 C9 C6 0.0 . .
C9 N1 C9 C10 0.0 3_656 .
Fe1 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 11.4(7) 2_565 2_565
O1 Zn1 N3 C11 -168.6(7) . 2_565
O1 Zn1 N3 C11 99.7(7) 7_565 2_565
O1 Zn1 N3 C11 -80.3(7) 8 2_565
Zn1 Zn1 N3 C11 -124(100) 5_566 2_565
O1 Zn1 N3 C11 80.3(7) 2_565 8
O1 Zn1 N3 C11 -99.7(7) . 8
O1 Zn1 N3 C11 168.6(7) 7_565 8
O1 Zn1 N3 C11 -11.4(7) 8 8
Zn1 Zn1 N3 C11 -56(100) 5_566 8
O1 Zn1 N3 C11 -168.6(7) 2_565 .
O1 Zn1 N3 C11 11.4(7) . .
O1 Zn1 N3 C11 -80.3(7) 7_565 .
O1 Zn1 N3 C11 99.7(7) 8 .
Zn1 Zn1 N3 C11 56(100) 5_566 .
O1 Zn1 N3 C11 -99.7(7) 2_565 7_565
O1 Zn1 N3 C11 80.3(7) . 7_565
O1 Zn1 N3 C11 -11.4(7) 7_565 7_565
O1 Zn1 N3 C11 168.6(7) 8 7_565
Zn1 Zn1 N3 C11 124(100) 5_566 7_565
N4 Zn2 N4 C15 -111(2) 3 .
N4 Zn2 N4 C15 69(2) 7_565 .
N4 Zn2 N4 C15 -170.6(16) 6 .
N4 Zn2 N4 C15 -35(2) 8 .
N4 Zn2 N4 C15 -89(100) 5_565 .
N4 Zn2 N4 C15 9.4(16) 2_565 .
N4 Zn2 N4 C15 145(2) 4_565 .
N4 Zn2 N4 C18 57.1(15) 3 .
N4 Zn2 N4 C18 -122.9(15) 7_565 .
N4 Zn2 N4 C18 -2(2) 6 .
N4 Zn2 N4 C18 133.6(15) 8 .
N4 Zn2 N4 C18 79(100) 5_565 .
N4 Zn2 N4 C18 178(2) 2_565 .
N4 Zn2 N4 C18 -46.4(15) 4_565 .
N4 Zn2 N4 N4 180.0 3 7_565
N4 Zn2 N4 N4 120.9(8) 6 7_565
N4 Zn2 N4 N4 -103.5(4) 8 7_565
N4 Zn2 N4 N4 -158(100) 5_565 7_565
N4 Zn2 N4 N4 -59.1(8) 2_565 7_565
N4 Zn2 N4 N4 76.5(4) 4_565 7_565
C11 N3 C11 C12 3.6(11) 2_565 .
C11 N3 C11 C12 -45.2(18) 8 .
C11 N3 C11 C12 71.3(16) 7_565 .
Zn1 N3 C11 C12 -176.4(11) . .
C11 N3 C11 C12 -39.1(7) 2_565 7_565
C11 N3 C11 C12 -88.0(9) 8 7_565
C11 N3 C11 C12 28.5(11) 7_565 7_565
Zn1 N3 C11 C12 140.9(7) . 7_565
N3 C11 C12 C13 -5.9(19) . .
C12 C11 C12 C13 52.2(9) 7_565 .
N3 C11 C12 C11 -58.1(13) . 7_565
C12 C11 C12 C11 0.000(7) 7_565 7_565
C11 C12 C13 C12 2.4(8) . 2_565
C11 C12 C13 C12 33.5(5) 7_565 2_565
C11 C12 C13 C12 -70.7(14) . 7_565
C11 C12 C13 C12 -39.6(12) 7_565 7_565
C11 C12 C13 C12 64.6(17) . 8
C11 C12 C13 C12 95.7(14) 7_565 8
C11 C12 C13 C14 -177.6(8) . .
C11 C12 C13 C14 -146.5(5) 7_565 .
C12 C13 C14 C15 173.5(9) . 8
C12 C13 C14 C15 -6.5(9) 2_565 8
C12 C13 C14 C15 99.1(9) 7_565 8
C12 C13 C14 C15 -80.9(9) 8 8
C12 C13 C14 C15 -6.5(9) . 7_565
C12 C13 C14 C15 173.5(9) 2_565 7_565
C12 C13 C14 C15 -80.9(9) 7_565 7_565
C12 C13 C14 C15 99.1(9) 8 7_565
C12 C13 C14 C15 80.9(9) . .
C12 C13 C14 C15 -99.1(9) 2_565 .
C12 C13 C14 C15 6.5(9) 7_565 .
C12 C13 C14 C15 -173.5(9) 8 .
C12 C13 C14 C15 -99.1(9) . 2_565
C12 C13 C14 C15 80.9(9) 2_565 2_565
C12 C13 C14 C15 -173.5(9) 7_565 2_565
C12 C13 C14 C15 6.5(9) 8 2_565
C18 N4 C15 C14 175.4(15) . .
N4 N4 C15 C14 43.6(10) 7_565 .
Zn2 N4 C15 C14 -16(3) . .
C18 N4 C15 C16 -4(2) . .
N4 N4 C15 C16 -135.7(11) 7_565 .
Zn2 N4 C15 C16 164.8(18) . .
C18 N4 C15 C15 131.8(17) . 7_565
N4 N4 C15 C15 0.000(3) 7_565 7_565
Zn2 N4 C15 C15 -59.6(18) . 7_565
C18 N4 C15 C15 -138.5(17) . 8
N4 N4 C15 C15 89.67(16) 7_565 8
Zn2 N4 C15 C15 30(2) . 8
C15 C14 C15 N4 78(2) 8 .
C15 C14 C15 N4 -65(2) 7_565 .
C15 C14 C15 N4 7.4(12) 2_565 .
C13 C14 C15 N4 -172.6(12) . .
C15 C14 C15 C16 -103(2) 8 .
C15 C14 C15 C16 114(2) 7_565 .
C15 C14 C15 C16 -173.8(19) 2_565 .
C13 C14 C15 C16 6.2(19) . .
C15 C14 C15 C15 144(3) 8 7_565
C15 C14 C15 C15 72.6(14) 2_565 7_565
C13 C14 C15 C15 -107.4(14) . 7_565
C15 C14 C15 C15 -144(3) 7_565 8
C15 C14 C15 C15 -71.0(16) 2_565 8
C13 C14 C15 C15 109.0(16) . 8
N4 C15 C16 C17 -14(2) . .
C14 C15 C16 C17 166.9(19) . .
C15 C15 C16 C17 -118(2) 7_565 .
C15 C15 C16 C17 101(2) 8 .
C15 C16 C17 C18 26(3) . .
C16 C17 C18 C19 -166(3) . .
C16 C17 C18 N4 -26(3) . .
C15 N4 C18 C19 150(3) . .
N4 N4 C18 C19 -99(4) 7_565 .
Zn2 N4 C18 C19 -21(4) . .
C15 N4 C18 C17 19(3) . .
N4 N4 C18 C17 129.7(18) 7_565 .
Zn2 N4 C18 C17 -152.8(17) . .
C17 C18 C19 C18 176(3) . 6
N4 C18 C19 C18 50(7) . 6
C17 C18 C19 C20 -45(5) . .
N4 C18 C19 C20 -171(3) . .
C18 C19 C20 C21 -72(3) . .
C18 C19 C20 C21 72(3) 6 .
C18 C19 C20 C25 108(3) . .
C18 C19 C20 C25 -108(3) 6 .
C25 C20 C21 C22 0.0 . .
C19 C20 C21 C22 180.0(8) . .
C25 C20 C21 F1 180.0(12) . .
C19 C20 C21 F1 0.0(14) . .
C20 C21 C22 F2 180.0(19) . .
F1 C21 C22 F2 0.0(16) . .
C20 C21 C22 C23 0.0 . .
F1 C21 C22 C23 180.0(16) . .
F2 C22 C23 C24 180(2) . .
C21 C22 C23 C24 0.0 . .
F2 C22 C23 F3 0.0(13) . .
C21 C22 C23 F3 180.0(17) . .
C22 C23 C24 F4 180(2) . .
F3 C23 C24 F4 0(3) . .
C22 C23 C24 C25 0.0 . .
F3 C23 C24 C25 180(3) . .
F4 C24 C25 C20 180(2) . .
C23 C24 C25 C20 0.0 . .
F4 C24 C25 F5 0.0(16) . .
C23 C24 C25 F5 180.0(15) . .
C21 C20 C25 C24 0.0 . .
C19 C20 C25 C24 180.0(7) . .
C21 C20 C25 F5 180.0(15) . .
C19 C20 C25 F5 0.0(16) . .
