#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:12:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178805 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105955.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_4105955
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 Al Cl F10 N10 O8 Zn3, 34(C3 H7 N O)'
_chemical_formula_sum            'C192 H278 Al F10 N44 O42 Zn3'
_chemical_formula_weight         4287.67
_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                   16.5843(6)
_cell_length_b                   16.5990(8)
_cell_length_c                   22.2252(12)
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.37
_cell_measurement_theta_min      2.66
_cell_volume                     6118.2(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21095
_diffrn_reflns_theta_full        50.11
_diffrn_reflns_theta_max         50.11
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.8183
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       plate
_exptl_crystal_F_000             2267
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0713
_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)+(0.1352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                2396
_reflns_number_total             3558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111042f_si_002.cif
_cod_data_source_block           n0170a_0m
_cod_database_code               4105955
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 0.43483(4) 0.0540(4) Uani 1 4 d SU
Al1 Al 0.5000 1.0000 0.5000 0.0933(14) Uani 1 8 d SU
F1 F 0.3010(15) 0.3994(19) 0.0000 0.414(9) Uani 0.50 2 d SPDU
F2 F 0.4220(16) 0.3141(18) 0.0000 0.436(9) Uani 0.50 2 d SPDU
F3 F 0.4005(17) 0.1465(18) 0.0000 0.434(9) Uani 0.50 2 d SPDU
F4 F 0.2471(17) 0.089(2) 0.0000 0.438(9) Uani 0.50 2 d SPDU
F5 F 0.1217(16) 0.1769(17) 0.0000 0.427(9) Uani 0.50 2 d SPDU
O2 O 0.5000 1.0000 0.4121(3) 0.0980(17) Uani 1 4 d SU
O1 O 0.08511(17) 0.58394(16) 0.45117(14) 0.0975(10) Uani 1 1 d U
N1 N 0.5000 0.8806(3) 0.5000 0.093(2) Uani 1 4 d SU
N2 N 0.3803(3) 1.0000 0.5000 0.098(2) Uani 1 4 d SU
C1 C 0.1088(3) 0.6076(3) 0.5000 0.0707(15) Uani 1 2 d SU
C2 C 0.1709(3) 0.6719(3) 0.5000 0.0755(15) Uani 1 2 d SU
C3 C 0.2011(3) 0.7020(3) 0.4463(2) 0.0994(14) Uani 1 1 d U
H3A H 0.1811 0.6807 0.4095 0.119 Uiso 1 1 calc R
C4 C 0.2590(3) 0.7617(3) 0.4443(3) 0.1121(16) Uani 1 1 d U
H4A H 0.2778 0.7829 0.4072 0.135 Uiso 1 1 calc R
C5 C 0.2890(3) 0.7897(3) 0.5000 0.0906(17) Uani 1 2 d SU
C6 C 0.3542(3) 0.8545(3) 0.5000 0.1003(17) Uani 1 2 d SU
C7 C 0.3288(3) 0.9335(3) 0.5000 0.1044(19) Uani 1 2 d SU
C8 C 0.2472(3) 0.9579(3) 0.5000 0.119(2) Uani 1 2 d SU
H8A H 0.2012 0.9238 0.5000 0.143 Uiso 1 2 calc SR
C9 C 0.4341(3) 0.8290(3) 0.5000 0.1014(18) Uani 1 2 d SU
C10 C 0.4565(3) 0.7468(3) 0.5000 0.117(2) Uani 1 2 d SU
H10A H 0.4217 0.7013 0.5000 0.140 Uiso 1 2 calc SR
Zn2 Zn 0.0000 0.5000 0.0000 0.272(2) Uani 1 8 d SU
N3 N 0.0000 0.5000 0.3475(3) 0.109(2) Uani 1 4 d SDU
N4 N 0.0593(10) 0.4403(10) 0.0639(6) 0.270(4) Uani 0.50 1 d PDU
C11 C 0.0471(6) 0.5519(6) 0.3124(5) 0.141(3) Uani 0.50 1 d PDU
H11A H 0.0801 0.5905 0.3321 0.169 Uiso 0.50 1 calc PR
C12 C 0.0475(6) 0.5492(6) 0.2533(5) 0.160(3) Uani 0.50 1 d PDU
H12A H 0.0833 0.5840 0.2323 0.192 Uiso 0.50 1 calc PR
C13 C 0.0000 0.5000 0.2210(6) 0.177(4) Uani 1 4 d SDU
C14 C 0.0000 0.5000 0.1566(7) 0.216(4) Uani 1 4 d SDU
C15 C 0.0351(8) 0.4438(11) 0.1253(6) 0.251(4) Uani 0.50 1 d PDU
C16 C 0.0475(10) 0.3613(12) 0.1547(7) 0.273(5) Uani 0.50 1 d PDU
H16A H 0.0363 0.3456 0.1949 0.327 Uiso 0.50 1 calc PR
C17 C 0.0803(13) 0.3131(15) 0.1067(8) 0.285(5) Uani 0.50 1 d PDU
H17A H 0.0893 0.2567 0.1086 0.342 Uiso 0.50 1 calc PR
C18 C 0.0987(16) 0.3667(16) 0.0519(9) 0.285(5) Uani 0.50 1 d PDU
C19 C 0.128(2) 0.356(2) 0.0000 0.284(6) Uani 0.50 2 d SPU
C20 C 0.213(4) 0.291(5) 0.0000 0.415(8) Uani 0.50 2 d SPGDU
C21 C 0.290(6) 0.324(2) 0.0000(8) 0.420(8) Uani 0.50 2 d SPGDU
C22 C 0.357(3) 0.274(6) 0.0000(13) 0.424(8) Uani 0.50 2 d SPGDU
C23 C 0.348(4) 0.191(5) 0.0000(15) 0.427(8) Uani 0.50 2 d SPGDU
C24 C 0.271(6) 0.1576(19) 0.0000(14) 0.424(7) Uani 0.50 2 d SPGDU
C25 C 0.204(3) 0.207(5) 0.0000(8) 0.420(7) 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'
Al Al 0.2130 0.2455 '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
N3 Zn1 O1 100.38(9) . .
N3 Zn1 O1 100.38(9) . 7_565
O1 Zn1 O1 87.43(18) . 7_565
N3 Zn1 O1 100.38(9) . 2_565
O1 Zn1 O1 159.24(18) . 2_565
O1 Zn1 O1 88.85(17) 7_565 2_565
N3 Zn1 O1 100.38(9) . 8
O1 Zn1 O1 88.85(17) . 8
O1 Zn1 O1 159.24(18) 7_565 8
O1 Zn1 O1 87.43(18) 2_565 8
N3 Zn1 Zn1 180.000(1) . 5_566
O1 Zn1 Zn1 79.62(9) . 5_566
O1 Zn1 Zn1 79.62(9) 7_565 5_566
O1 Zn1 Zn1 79.62(9) 2_565 5_566
O1 Zn1 Zn1 79.62(9) 8 5_566
O2 Al1 O2 180.000(1) 5_676 .
O2 Al1 N1 90.000(1) 5_676 .
O2 Al1 N1 90.000(1) . .
O2 Al1 N1 90.000(1) 5_676 5_676
O2 Al1 N1 90.0 . 5_676
N1 Al1 N1 180.000(1) . 5_676
O2 Al1 N2 90.000(1) 5_676 5_676
O2 Al1 N2 90.000(1) . 5_676
N1 Al1 N2 90.000(1) . 5_676
N1 Al1 N2 90.000(1) 5_676 5_676
O2 Al1 N2 90.000(1) 5_676 .
O2 Al1 N2 90.000(1) . .
N1 Al1 N2 90.000(1) . .
N1 Al1 N2 90.000(1) 5_676 .
N2 Al1 N2 180.000(1) 5_676 .
C1 O1 Zn1 127.5(3) . .
C9 N1 C9 103.8(5) . 3_656
C9 N1 Al1 128.1(2) . .
C9 N1 Al1 128.1(2) 3_656 .
C7 N2 C7 104.6(5) . 7_575
C7 N2 Al1 127.7(2) . .
C7 N2 Al1 127.7(2) 7_575 .
O1 C1 O1 125.8(5) . 6_556
O1 C1 C2 117.1(3) . .
O1 C1 C2 117.1(3) 6_556 .
C3 C2 C3 118.8(5) 6_556 .
C3 C2 C1 120.6(3) 6_556 .
C3 C2 C1 120.6(3) . .
C4 C3 C2 122.4(5) . .
C4 C3 H3A 118.8 . .
C2 C3 H3A 118.8 . .
C3 C4 C5 116.9(5) . .
C3 C4 H4A 121.5 . .
C5 C4 H4A 121.5 . .
C4 C5 C4 122.4(5) . 6_556
C4 C5 C6 118.8(3) . .
C4 C5 C6 118.8(3) 6_556 .
C7 C6 C9 125.5(4) . .
C7 C6 C5 117.1(4) . .
C9 C6 C5 117.5(4) . .
C6 C7 N2 124.5(4) . .
C6 C7 C8 124.5(4) . .
N2 C7 C8 111.0(4) . .
C8 C8 C7 106.7(3) 7_575 .
C8 C8 H8A 126.7 7_575 .
C7 C8 H8A 126.7 . .
N1 C9 C6 124.2(4) . .
N1 C9 C10 112.9(4) . .
C6 C9 C10 122.9(4) . .
C9 C10 C10 105.2(3) . 3_656
C9 C10 H10A 127.4 . .
C10 C10 H10A 127.4 3_656 .
N4 Zn2 N4 180.0(10) 3 7_565
N4 Zn2 N4 59.2(9) 3 6
N4 Zn2 N4 120.8(9) 7_565 6
N4 Zn2 N4 91.0(9) 3 8
N4 Zn2 N4 89.0(9) 7_565 8
N4 Zn2 N4 120.3(9) 6 8
N4 Zn2 N4 120.3(9) 3 .
N4 Zn2 N4 59.7(9) 7_565 .
N4 Zn2 N4 91.0(9) 6 .
N4 Zn2 N4 59.2(9) 8 .
N4 Zn2 N4 120.8(9) 3 2_565
N4 Zn2 N4 59.2(9) 7_565 2_565
N4 Zn2 N4 180.0(5) 6 2_565
N4 Zn2 N4 59.7(9) 8 2_565
N4 Zn2 N4 89.0(9) . 2_565
N4 Zn2 N4 59.7(9) 3 5_565
N4 Zn2 N4 120.3(9) 7_565 5_565
N4 Zn2 N4 89.0(9) 6 5_565
N4 Zn2 N4 120.8(9) 8 5_565
N4 Zn2 N4 180.0(5) . 5_565
N4 Zn2 N4 91.0(9) 2_565 5_565
N4 Zn2 N4 89.0(9) 3 4_565
N4 Zn2 N4 91.0(9) 7_565 4_565
N4 Zn2 N4 59.7(9) 6 4_565
N4 Zn2 N4 180.0(10) 8 4_565
N4 Zn2 N4 120.8(9) . 4_565
N4 Zn2 N4 120.3(9) 2_565 4_565
N4 Zn2 N4 59.2(9) 5_565 4_565
C11 N3 C11 67.9(8) 2_565 7_565
C11 N3 C11 112.4(11) 2_565 .
C11 N3 C11 76.0(9) 7_565 .
C11 N3 C11 76.0(9) 2_565 8
C11 N3 C11 112.4(11) 7_565 8
C11 N3 C11 67.9(8) . 8
C11 N3 Zn1 123.8(5) 2_565 .
C11 N3 Zn1 123.8(5) 7_565 .
C11 N3 Zn1 123.8(5) . .
C11 N3 Zn1 123.8(5) 8 .
C18 N4 C15 110.3(16) . .
C18 N4 Zn2 121.7(12) . .
C15 N4 Zn2 121.6(12) . .
C12 C11 N3 122.6(10) . .
C12 C11 H11A 118.7 . .
N3 C11 H11A 118.7 . .
C11 C12 C13 123.5(13) . .
C11 C12 H12A 118.3 . .
C13 C12 H12A 118.3 . .
C12 C13 C12 115.4(16) . 2_565
C12 C13 C12 75.0(10) . 7_565
C12 C13 C12 71.9(10) 2_565 7_565
C12 C13 C12 71.9(10) . 8
C12 C13 C12 75.0(10) 2_565 8
C12 C13 C12 115.4(16) 7_565 8
C12 C13 C14 122.3(8) . .
C12 C13 C14 122.3(8) 2_565 .
C12 C13 C14 122.3(8) 7_565 .
C12 C13 C14 122.3(8) 8 .
C15 C14 C15 53.2(10) 8 .
C15 C14 C15 115.5(19) 8 7_565
C15 C14 C15 91.7(17) . 7_565
C15 C14 C15 91.7(17) 8 2_565
C15 C14 C15 115.5(19) . 2_565
C15 C14 C15 53.2(10) 7_565 2_565
C15 C14 C13 122.2(10) 8 .
C15 C14 C13 122.2(10) . .
C15 C14 C13 122.2(10) 7_565 .
C15 C14 C13 122.2(10) 2_565 .
C15 C15 C14 63.4(5) 8 .
C15 C15 N4 106.3(8) 8 .
C14 C15 N4 131.8(18) . .
C15 C15 C16 97.7(8) 8 .
C14 C15 C16 118.4(13) . .
N4 C15 C16 109.5(15) . .
C15 C15 C15 90.000(3) 8 7_565
C14 C15 C15 44.2(9) . 7_565
N4 C15 C15 92.3(10) . 7_565
C16 C15 C15 153.5(8) . 7_565
C17 C16 C15 103.5(16) . .
C17 C16 H16A 128.3 . .
C15 C16 H16A 128.3 . .
C16 C17 C18 110(2) . .
C16 C17 H17A 125.0 . .
C18 C17 H17A 125.0 . .
C19 C18 N4 118(3) . .
C19 C18 C17 136(3) . .
N4 C18 C17 105.0(18) . .
C18 C19 C18 131(4) 6 .
C18 C19 C20 113(2) 6 .
C18 C19 C20 113(2) . .
C21 C20 C25 120.0 . .
C21 C20 C19 119(7) . .
C25 C20 C19 121(7) . .
F1 C21 C20 122(8) . .
F1 C21 C22 118(8) . .
C20 C21 C22 120.0 . .
F2 C22 C23 128(8) . .
F2 C22 C21 112(8) . .
C23 C22 C21 120.0 . .
F3 C23 C22 124(9) . .
F3 C23 C24 116(9) . .
C22 C23 C24 120.0 . .
F4 C24 C25 107(9) . .
F4 C24 C23 133(9) . .
C25 C24 C23 120.0 . .
C24 C25 C20 120.0 . .
C24 C25 F5 123(8) . .
C20 C25 F5 117(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.941(8) .
Zn1 O1 2.016(2) .
Zn1 O1 2.016(2) 7_565
Zn1 O1 2.016(2) 2_565
Zn1 O1 2.016(2) 8
Zn1 Zn1 2.8970(19) 5_566
Al1 O2 1.953(7) 5_676
Al1 O2 1.953(7) .
Al1 N1 1.981(5) .
Al1 N1 1.981(5) 5_676
Al1 N2 1.985(5) 5_676
Al1 N2 1.985(5) .
F1 C21 1.27(4) .
F2 C22 1.26(4) .
F3 C23 1.14(3) .
F4 C24 1.20(5) .
F5 C25 1.45(3) .
O1 C1 1.219(3) .
N1 C9 1.389(5) .
N1 C9 1.389(5) 3_656
N2 C7 1.396(5) .
N2 C7 1.396(5) 7_575
C1 O1 1.219(3) 6_556
C1 C2 1.484(7) .
C2 C3 1.386(5) 6_556
C2 C3 1.386(5) .
C3 C4 1.381(5) .
C3 H3A 0.9500 .
C4 C5 1.413(5) .
C4 H4A 0.9500 .
C5 C4 1.413(5) 6_556
C5 C6 1.525(7) .
C6 C7 1.377(6) .
C6 C9 1.392(6) .
C7 C8 1.413(6) .
C8 C8 1.397(10) 7_575
C8 H8A 0.9500 .
C9 C10 1.414(6) .
C10 C10 1.444(10) 3_656
C10 H10A 0.9500 .
Zn2 N4 1.991(15) 3
Zn2 N4 1.991(15) 7_565
Zn2 N4 1.991(15) 6
Zn2 N4 1.991(15) 8
Zn2 N4 1.991(15) .
Zn2 N4 1.991(15) 2_565
Zn2 N4 1.991(15) 5_565
Zn2 N4 1.991(15) 4_565
N3 C11 1.400(10) 2_565
N3 C11 1.400(10) 7_565
N3 C11 1.400(10) .
N3 C11 1.400(10) 8
N4 C18 1.41(2) .
N4 C15 1.425(18) .
C11 C12 1.315(15) .
C11 H11A 0.9500 .
C12 C13 1.343(11) .
C12 H12A 0.9500 .
C13 C12 1.343(11) 2_565
C13 C12 1.343(11) 7_565
C13 C12 1.343(11) 8
C13 C14 1.432(19) .
C14 C15 1.301(15) 8
C14 C15 1.301(15) .
C14 C15 1.301(15) 7_565
C14 C15 1.301(15) 2_565
C15 C15 1.17(2) 8
C15 C16 1.53(2) .
C15 C15 1.87(4) 7_565
C16 C17 1.44(2) .
C16 H16A 0.9500 .
C17 C18 1.54(3) .
C17 H17A 0.9500 .
C18 C19 1.27(2) .
C19 C18 1.27(2) 6
C19 C20 1.77(4) .
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 179.7(4) . .
O1 Zn1 O1 C1 -80.2(4) 7_565 .
O1 Zn1 O1 C1 -0.3(4) 2_565 .
O1 Zn1 O1 C1 79.4(4) 8 .
Zn1 Zn1 O1 C1 -0.3(4) 5_566 .
O2 Al1 N1 C9 90.0 5_676 .
O2 Al1 N1 C9 -90.0 . .
N1 Al1 N1 C9 0(100) 5_676 .
N2 Al1 N1 C9 180.0 5_676 .
N2 Al1 N1 C9 0.0 . .
O2 Al1 N1 C9 -90.0 5_676 3_656
O2 Al1 N1 C9 90.0 . 3_656
N1 Al1 N1 C9 180(100) 5_676 3_656
N2 Al1 N1 C9 0.0 5_676 3_656
N2 Al1 N1 C9 180.0 . 3_656
O2 Al1 N2 C7 -90.0 5_676 .
O2 Al1 N2 C7 90.0 . .
N1 Al1 N2 C7 0.0 . .
N1 Al1 N2 C7 180.0 5_676 .
N2 Al1 N2 C7 0(100) 5_676 .
O2 Al1 N2 C7 90.0 5_676 7_575
O2 Al1 N2 C7 -90.0 . 7_575
N1 Al1 N2 C7 180.0 . 7_575
N1 Al1 N2 C7 0.0 5_676 7_575
N2 Al1 N2 C7 0.0 5_676 7_575
Zn1 O1 C1 O1 0.6(8) . 6_556
Zn1 O1 C1 C2 -178.4(3) . .
O1 C1 C2 C3 -179.9(4) . 6_556
O1 C1 C2 C3 1.1(7) 6_556 6_556
O1 C1 C2 C3 -1.1(7) . .
O1 C1 C2 C3 179.9(4) 6_556 .
C3 C2 C3 C4 -1.1(9) 6_556 .
C1 C2 C3 C4 -179.9(4) . .
C2 C3 C4 C5 2.1(7) . .
C3 C4 C5 C4 -3.1(8) . 6_556
C3 C4 C5 C6 178.9(4) . .
C4 C5 C6 C7 89.0(4) . .
C4 C5 C6 C7 -89.0(4) 6_556 .
C4 C5 C6 C9 -91.0(4) . .
C4 C5 C6 C9 91.0(4) 6_556 .
C9 C6 C7 N2 0.0 . .
C5 C6 C7 N2 180.0 . .
C9 C6 C7 C8 180.0 . .
C5 C6 C7 C8 0.0 . .
C7 N2 C7 C6 180.0 7_575 .
Al1 N2 C7 C6 0.0 . .
C7 N2 C7 C8 0.0 7_575 .
Al1 N2 C7 C8 180.0 . .
C6 C7 C8 C8 180.0 . 7_575
N2 C7 C8 C8 0.0 . 7_575
C9 N1 C9 C6 180.0 3_656 .
Al1 N1 C9 C6 0.0 . .
C9 N1 C9 C10 0.0 3_656 .
Al1 N1 C9 C10 180.0 . .
C7 C6 C9 N1 0.0 . .
C5 C6 C9 N1 180.0 . .
C7 C6 C9 C10 180.0 . .
C5 C6 C9 C10 0.0 . .
N1 C9 C10 C10 0.0 . 3_656
C6 C9 C10 C10 180.0 . 3_656
O1 Zn1 N3 C11 176.8(5) . 2_565
O1 Zn1 N3 C11 87.6(5) 7_565 2_565
O1 Zn1 N3 C11 -3.2(5) 2_565 2_565
O1 Zn1 N3 C11 -92.4(5) 8 2_565
Zn1 Zn1 N3 C11 -138(100) 5_566 2_565
O1 Zn1 N3 C11 92.4(5) . 7_565
O1 Zn1 N3 C11 3.2(5) 7_565 7_565
O1 Zn1 N3 C11 -87.6(5) 2_565 7_565
O1 Zn1 N3 C11 -176.8(5) 8 7_565
Zn1 Zn1 N3 C11 138(100) 5_566 7_565
O1 Zn1 N3 C11 -3.2(5) . .
O1 Zn1 N3 C11 -92.4(5) 7_565 .
O1 Zn1 N3 C11 176.8(5) 2_565 .
O1 Zn1 N3 C11 87.6(5) 8 .
Zn1 Zn1 N3 C11 42(100) 5_566 .
O1 Zn1 N3 C11 -87.6(5) . 8
O1 Zn1 N3 C11 -176.8(5) 7_565 8
O1 Zn1 N3 C11 92.4(5) 2_565 8
O1 Zn1 N3 C11 3.2(5) 8 8
Zn1 Zn1 N3 C11 -42(100) 5_566 8
N4 Zn2 N4 C18 35.0(16) 3 .
N4 Zn2 N4 C18 -145.0(16) 7_565 .
N4 Zn2 N4 C18 -19(2) 6 .
N4 Zn2 N4 C18 106.0(17) 8 .
N4 Zn2 N4 C18 161(2) 2_565 .
N4 Zn2 N4 C18 -159(100) 5_565 .
N4 Zn2 N4 C18 -74.0(17) 4_565 .
N4 Zn2 N4 C15 -114.1(14) 3 .
N4 Zn2 N4 C15 65.9(14) 7_565 .
N4 Zn2 N4 C15 -168.4(9) 6 .
N4 Zn2 N4 C15 -43.1(14) 8 .
N4 Zn2 N4 C15 11.6(9) 2_565 .
N4 Zn2 N4 C15 51(100) 5_565 .
N4 Zn2 N4 C15 136.9(14) 4_565 .
C11 N3 C11 C12 -1.8(6) 2_565 .
C11 N3 C11 C12 56.7(10) 7_565 .
C11 N3 C11 C12 -65.0(10) 8 .
Zn1 N3 C11 C12 178.2(6) . .
N3 C11 C12 C13 3.7(13) . .
C11 C12 C13 C12 -1.8(7) . 2_565
C11 C12 C13 C12 -62.9(11) . 7_565
C11 C12 C13 C12 60.9(11) . 8
C11 C12 C13 C14 178.2(7) . .
C12 C13 C14 C15 168.0(8) . 8
C12 C13 C14 C15 -12.0(8) 2_565 8
C12 C13 C14 C15 75.9(8) 7_565 8
C12 C13 C14 C15 -104.1(8) 8 8
C12 C13 C14 C15 104.1(8) . .
C12 C13 C14 C15 -75.9(8) 2_565 .
C12 C13 C14 C15 12.0(8) 7_565 .
C12 C13 C14 C15 -168.0(8) 8 .
C12 C13 C14 C15 -12.0(8) . 7_565
C12 C13 C14 C15 168.0(8) 2_565 7_565
C12 C13 C14 C15 -104.1(8) 7_565 7_565
C12 C13 C14 C15 75.9(8) 8 7_565
C12 C13 C14 C15 -75.9(8) . 2_565
C12 C13 C14 C15 104.1(8) 2_565 2_565
C12 C13 C14 C15 -168.0(8) 7_565 2_565
C12 C13 C14 C15 12.0(8) 8 2_565
C15 C14 C15 C15 -121.1(12) 7_565 8
C15 C14 C15 C15 -71.6(7) 2_565 8
C13 C14 C15 C15 108.4(7) . 8
C15 C14 C15 N4 88.5(14) 8 .
C15 C14 C15 N4 -32.5(17) 7_565 .
C15 C14 C15 N4 16.9(11) 2_565 .
C13 C14 C15 N4 -163.1(11) . .
C15 C14 C15 C16 -84.3(12) 8 .
C15 C14 C15 C16 154.7(9) 7_565 .
C15 C14 C15 C16 -155.9(12) 2_565 .
C13 C14 C15 C16 24.1(12) . .
C15 C14 C15 C15 121.1(12) 8 7_565
C15 C14 C15 C15 49.5(8) 2_565 7_565
C13 C14 C15 C15 -130.5(8) . 7_565
C18 N4 C15 C15 -114.0(15) . 8
Zn2 N4 C15 C15 38.3(12) . 8
C18 N4 C15 C14 177.4(14) . .
Zn2 N4 C15 C14 -30.4(19) . .
C18 N4 C15 C16 -9(2) . .
Zn2 N4 C15 C16 142.9(12) . .
C18 N4 C15 C15 155.3(15) . 7_565
Zn2 N4 C15 C15 -52.4(10) . 7_565
C15 C15 C16 C17 111.1(12) 8 .
C14 C15 C16 C17 174.9(12) . .
N4 C15 C16 C17 0.6(17) . .
C15 C15 C16 C17 -143.2(15) 7_565 .
C15 C16 C17 C18 8(2) . .
C15 N4 C18 C19 -176(2) . .
Zn2 N4 C18 C19 32(3) . .
C15 N4 C18 C17 13(2) . .
Zn2 N4 C18 C17 -138.8(14) . .
C16 C17 C18 C19 179(3) . .
C16 C17 C18 N4 -13(2) . .
N4 C18 C19 C18 -48(6) . 6
C17 C18 C19 C18 119(5) . 6
N4 C18 C19 C20 151(4) . .
C17 C18 C19 C20 -42(6) . .
C18 C19 C20 C21 98(3) 6 .
C18 C19 C20 C21 -98(3) . .
C18 C19 C20 C25 -82(3) 6 .
C18 C19 C20 C25 82(3) . .
C25 C20 C21 F1 180.0(17) . .
C19 C20 C21 F1 0.0(18) . .
C25 C20 C21 C22 0.0 . .
C19 C20 C21 C22 180.0(8) . .
F1 C21 C22 F2 0.0(15) . .
C20 C21 C22 F2 180(2) . .
F1 C21 C22 C23 180.0(16) . .
C20 C21 C22 C23 0.0 . .
F2 C22 C23 F3 0(2) . .
C21 C22 C23 F3 180(3) . .
F2 C22 C23 C24 180(3) . .
C21 C22 C23 C24 0.0 . .
F3 C23 C24 F4 0(2) . .
C22 C23 C24 F4 180(3) . .
F3 C23 C24 C25 180(3) . .
C22 C23 C24 C25 0.0 . .
F4 C24 C25 C20 180(2) . .
C23 C24 C25 C20 0.0 . .
F4 C24 C25 F5 0.0(15) . .
C23 C24 C25 F5 180.0(15) . .
C21 C20 C25 C24 0.0 . .
C19 C20 C25 C24 180.0(8) . .
C21 C20 C25 F5 180.0(14) . .
C19 C20 C25 F5 0.0(17) . .
