#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:12:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178805 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105957.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_4105957
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 H32 F10 Mn N10 O8 Pd Zn2, 31(C3 H7 N O)'
_chemical_formula_sum            'C183 H249 F10 Mn N41 O39 Pd Zn2'
_chemical_formula_weight         4129.31
_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                   16.5671(5)
_cell_length_b                   16.5864(5)
_cell_length_c                   22.1775(10)
_cell_measurement_reflns_used    4054
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.04
_cell_measurement_theta_min      2.67
_cell_volume                     6094.1(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19980
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         3.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       plate
_exptl_crystal_F_000             2167
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1111P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                2179
_reflns_number_total             3608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111042f_si_004.cif
_cod_data_source_block           n0221
_cod_database_code               4105957
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 0.43450(6) 0.0541(4) Uani 1 4 d SU
Pd1 Pd 0.5000 1.0000 0.5000 0.0972(6) Uani 1 8 d SU
O1 O 0.0837(2) 0.5838(2) 0.45210(18) 0.1124(14) Uani 1 1 d U
N1 N 0.5000 0.8802(3) 0.5000 0.097(3) Uani 1 4 d SU
N2 N 0.3803(3) 1.0000 0.5000 0.090(3) Uani 1 4 d SU
C1 C 0.1075(4) 0.6069(4) 0.5000 0.075(2) Uani 1 2 d SU
C2 C 0.1734(3) 0.6742(3) 0.5000 0.083(2) Uani 1 2 d SU
C3 C 0.2008(3) 0.7018(3) 0.4450(3) 0.110(2) Uani 1 1 d U
H3A H 0.1811 0.6821 0.4076 0.133 Uiso 1 1 calc R
C4 C 0.2606(3) 0.7620(3) 0.4493(3) 0.122(2) Uani 1 1 d U
H4A H 0.2814 0.7842 0.4130 0.147 Uiso 1 1 calc R
C5 C 0.2887(3) 0.7887(3) 0.5000 0.091(3) Uani 1 2 d SU
C6 C 0.3542(3) 0.8548(3) 0.5000 0.115(3) Uani 1 2 d SU
C7 C 0.3307(3) 0.9333(3) 0.5000 0.098(3) Uani 1 2 d SU
C8 C 0.2443(3) 0.9591(3) 0.5000 0.121(3) Uani 1 2 d SU
C9 C 0.4326(3) 0.8316(3) 0.5000 0.119(3) Uani 1 2 d SU
C10 C 0.4601(3) 0.7447(3) 0.5000 0.119(3) Uani 1 2 d SU
Mn1 Mn 0.0000 0.5000 0.0000 0.250(3) Uani 1 8 d SDU
N3 N 0.0000 0.5000 0.3553(5) 0.098(3) Uani 1 4 d SDU
N4 N 0.0611(8) 0.4382(9) 0.0662(3) 0.306(8) Uani 0.50 1 d PDU
C11 C -0.0429(6) 0.5430(6) 0.3174(5) 0.129(4) Uani 0.50 1 d PDU
H11A H -0.0775 0.5792 0.3383 0.155 Uiso 0.50 1 calc PR
C12 C -0.0519(7) 0.5504(7) 0.2574(5) 0.158(5) Uani 0.50 1 d PDU
H12A H -0.0895 0.5862 0.2393 0.190 Uiso 0.50 1 calc PR
C13 C 0.0000 0.5000 0.2239(5) 0.162(6) Uani 1 4 d SDU
C14 C 0.0000 0.5000 0.1555(6) 0.235(7) Uani 1 4 d SDU
C15 C 0.0554(10) 0.4485(10) 0.1258(3) 0.294(8) Uani 0.50 1 d PDU
C16 C 0.1082(13) 0.3925(14) 0.1564(5) 0.349(10) Uani 0.50 1 d PDU
H16A H 0.1103 0.3825 0.1985 0.419 Uiso 0.50 1 calc PR
C17 C 0.1541(12) 0.3568(13) 0.1133(5) 0.369(11) Uani 0.50 1 d PDU
H17A H 0.1938 0.3162 0.1189 0.442 Uiso 0.50 1 calc PR
C18 C 0.1298(11) 0.3939(14) 0.0571(5) 0.368(10) Uani 0.50 1 d PDU
C19 C 0.129(2) 0.3597(19) 0.0000 0.368(12) Uani 0.50 2 d SPDU
C20 C 0.204(4) 0.306(5) 0.0000 0.409(12) Uani 0.50 2 d SPDU
C21 C 0.279(6) 0.331(2) 0.0000 0.478(15) Uani 0.50 2 d SPDU
C22 C 0.339(3) 0.282(7) 0.0000 0.531(16) Uani 0.50 2 d SPDU
C23 C 0.326(6) 0.205(6) 0.0000 0.559(17) Uani 0.50 2 d SPDU
C24 C 0.252(8) 0.179(2) 0.0000 0.518(16) Uani 0.50 2 d SPDU
C25 C 0.192(4) 0.229(7) 0.0000 0.475(15) Uani 0.50 2 d SPDU
F1 F 0.300(2) 0.420(2) 0.0000 0.548(17) Uani 0.50 2 d SPDU
F2 F 0.4301(18) 0.300(3) 0.0000 0.612(19) Uani 0.50 2 d SPDU
F3 F 0.398(2) 0.146(3) 0.0000 0.59(2) Uani 0.50 2 d SPDU
F4 F 0.244(2) 0.0862(18) 0.0000 0.566(17) Uani 0.50 2 d SPDU
F5 F 0.110(2) 0.185(2) 0.0000 0.511(14) 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'
Mn Mn -0.5299 2.8052 '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'
Pd Pd 0.1215 3.9337 '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 101.24(12) . .
N3 Zn1 O1 101.24(12) . 7_565
O1 Zn1 O1 88.0(2) . 7_565
N3 Zn1 O1 101.24(12) . 2_565
O1 Zn1 O1 157.5(2) . 2_565
O1 Zn1 O1 87.7(2) 7_565 2_565
N3 Zn1 O1 101.24(12) . 8
O1 Zn1 O1 87.7(2) . 8
O1 Zn1 O1 157.5(2) 7_565 8
O1 Zn1 O1 88.0(2) 2_565 8
N3 Zn1 Zn1 180.000(1) . 5_566
O1 Zn1 Zn1 78.76(12) . 5_566
O1 Zn1 Zn1 78.76(12) 7_565 5_566
O1 Zn1 Zn1 78.76(12) 2_565 5_566
O1 Zn1 Zn1 78.76(12) 8 5_566
N2 Pd1 N2 180.0 . 5_676
N2 Pd1 N1 90.000(1) . .
N2 Pd1 N1 90.000(1) 5_676 .
N2 Pd1 N1 90.000(1) . 5_676
N2 Pd1 N1 90.000(1) 5_676 5_676
N1 Pd1 N1 180.000(1) . 5_676
C1 O1 Zn1 128.6(4) . .
C9 N1 C9 108.3(6) 3_656 .
C9 N1 Pd1 125.8(3) 3_656 .
C9 N1 Pd1 125.8(3) . .
C7 N2 C7 106.8(6) . 7_575
C7 N2 Pd1 126.6(3) . .
C7 N2 Pd1 126.6(3) 7_575 .
O1 C1 O1 125.3(7) . 6_556
O1 C1 C2 117.3(3) . .
O1 C1 C2 117.3(3) 6_556 .
C3 C2 C3 124.2(6) 6_556 .
C3 C2 C1 117.9(3) 6_556 .
C3 C2 C1 117.9(3) . .
C2 C3 C4 114.0(5) . .
C2 C3 H3A 123.0 . .
C4 C3 H3A 123.0 . .
C5 C4 C3 123.6(6) . .
C5 C4 H4A 118.2 . .
C3 C4 H4A 118.2 . .
C4 C5 C4 120.5(7) . 6_556
C4 C5 C6 119.7(3) . .
C4 C5 C6 119.7(3) 6_556 .
C9 C6 C7 123.2(5) . .
C9 C6 C5 118.2(5) . .
C7 C6 C5 118.6(5) . .
C6 C7 N2 126.7(5) . .
C6 C7 C8 123.3(5) . .
N2 C7 C8 110.0(4) . .
C8 C8 C7 106.6(3) 7_575 .
C6 C9 N1 127.6(5) . .
C6 C9 C10 124.1(5) . .
N1 C9 C10 108.3(5) . .
C10 C10 C9 107.5(3) 3_656 .
N4 Mn1 N4 180.0(7) 7_565 3
N4 Mn1 N4 121.0(9) 7_565 6
N4 Mn1 N4 59.0(9) 3 6
N4 Mn1 N4 91.1(5) 7_565 4_565
N4 Mn1 N4 88.9(5) 3 4_565
N4 Mn1 N4 59.8(9) 6 4_565
N4 Mn1 N4 59.8(9) 7_565 .
N4 Mn1 N4 120.2(9) 3 .
N4 Mn1 N4 91.1(5) 6 .
N4 Mn1 N4 121.0(9) 4_565 .
N4 Mn1 N4 88.9(5) 7_565 8
N4 Mn1 N4 91.1(5) 3 8
N4 Mn1 N4 120.2(9) 6 8
N4 Mn1 N4 180.0(7) 4_565 8
N4 Mn1 N4 59.0(9) . 8
N4 Mn1 N4 120.2(9) 7_565 5_565
N4 Mn1 N4 59.8(9) 3 5_565
N4 Mn1 N4 88.9(5) 6 5_565
N4 Mn1 N4 59.0(9) 4_565 5_565
N4 Mn1 N4 180.0(3) . 5_565
N4 Mn1 N4 121.0(9) 8 5_565
N4 Mn1 N4 59.0(9) 7_565 2_565
N4 Mn1 N4 121.0(9) 3 2_565
N4 Mn1 N4 180.0(7) 6 2_565
N4 Mn1 N4 120.2(9) 4_565 2_565
N4 Mn1 N4 88.9(5) . 2_565
N4 Mn1 N4 59.8(9) 8 2_565
N4 Mn1 N4 91.1(5) 5_565 2_565
C11 N3 C11 65.7(10) 7_565 2_565
C11 N3 C11 65.9(10) 7_565 .
C11 N3 C11 100.4(14) 2_565 .
C11 N3 C11 100.4(14) 7_565 8
C11 N3 C11 65.9(10) 2_565 8
C11 N3 C11 65.7(10) . 8
C11 N3 Zn1 129.8(7) 7_565 .
C11 N3 Zn1 129.8(7) 2_565 .
C11 N3 Zn1 129.8(7) . .
C11 N3 Zn1 129.8(7) 8 .
C15 N4 C18 105.8(7) . .
C15 N4 Mn1 127.5(7) . .
C18 N4 Mn1 124.9(7) . .
N3 C11 C12 138.0(13) . .
N3 C11 C11 39.8(7) . 2_565
C12 C11 C11 98.2(7) . 2_565
N3 C11 H11A 111.0 . .
C12 C11 H11A 111.0 . .
C11 C11 H11A 150.8 2_565 .
C11 C12 C13 113.6(13) . .
C11 C12 H12A 123.2 . .
C13 C12 H12A 123.2 . .
C12 C13 C12 72.7(10) 8 2_565
C12 C13 C12 116.3(14) 8 7_565
C12 C13 C12 75.0(11) 2_565 7_565
C12 C13 C12 75.0(11) 8 .
C12 C13 C12 116.3(14) 2_565 .
C12 C13 C12 72.7(10) 7_565 .
C12 C13 C14 121.8(7) 8 .
C12 C13 C14 121.8(7) 2_565 .
C12 C13 C14 121.8(7) 7_565 .
C12 C13 C14 121.8(7) . .
C15 C14 C15 124.5(11) 8 7_565
C15 C14 C15 80.8(16) 8 .
C15 C14 C15 74.1(16) 7_565 .
C15 C14 C15 74.1(16) 8 2_565
C15 C14 C15 80.8(16) 7_565 2_565
C15 C14 C15 124.5(11) . 2_565
C15 C14 C13 117.7(6) 8 .
C15 C14 C13 117.7(6) 7_565 .
C15 C14 C13 117.7(6) . .
C15 C14 C13 117.7(6) 2_565 .
N4 C15 C14 125.6(9) . .
N4 C15 C16 109.9(8) . .
C14 C15 C16 124.2(8) . .
N4 C15 C15 97.3(9) . 7_565
C14 C15 C15 52.9(8) . 7_565
C16 C15 C15 130.0(14) . 7_565
N4 C15 C15 94.0(9) . 8
C14 C15 C15 49.6(8) . 8
C16 C15 C15 127.2(14) . 8
C15 C15 C15 90.000(2) 7_565 8
C17 C16 C15 106.8(8) . .
C17 C16 H16A 126.6 . .
C15 C16 H16A 126.6 . .
C16 C17 C18 105.4(8) . .
C16 C17 H17A 127.3 . .
C18 C17 H17A 127.3 . .
N4 C18 C19 110.1(18) . .
N4 C18 C17 109.5(9) . .
C19 C18 C17 128.0(14) . .
C18 C19 C18 132(2) . 6
C18 C19 C20 103(2) . .
C18 C19 C20 103(2) 6 .
C21 C20 C25 116.7(18) . .
C21 C20 C19 127(10) . .
C25 C20 C19 117(10) . .
C22 C21 C20 122.9(18) . .
C22 C21 F1 116(10) . .
C20 C21 F1 121(10) . .
C21 C22 C23 119.5(18) . .
C21 C22 F2 129(10) . .
C23 C22 F2 111(10) . .
C24 C23 C22 119.1(18) . .
C24 C23 F3 121(10) . .
C22 C23 F3 119(10) . .
C25 C24 C23 120.6(17) . .
C25 C24 F4 125(10) . .
C23 C24 F4 114(10) . .
C24 C25 C20 121.2(17) . .
C24 C25 F5 112(10) . .
C20 C25 F5 127(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.757(11) .
Zn1 O1 2.002(3) .
Zn1 O1 2.002(3) 7_565
Zn1 O1 2.002(3) 2_565
Zn1 O1 2.002(3) 8
Zn1 Zn1 2.905(2) 5_566
Pd1 N2 1.982(5) .
Pd1 N2 1.982(5) 5_676
Pd1 N1 1.987(6) .
Pd1 N1 1.987(6) 5_676
O1 C1 1.196(4) .
N1 C9 1.378(6) 3_656
N1 C9 1.378(6) .
N2 C7 1.378(6) .
N2 C7 1.378(6) 7_575
C1 O1 1.196(4) 6_556
C1 C2 1.562(8) .
C2 C3 1.379(5) 6_556
C2 C3 1.379(5) .
C3 C4 1.410(6) .
C3 H3A 0.9500 .
C4 C5 1.295(5) .
C4 H4A 0.9500 .
C5 C4 1.295(5) 6_556
C5 C6 1.543(8) .
C6 C9 1.354(7) .
C6 C7 1.360(7) .
C7 C8 1.494(7) .
C8 C8 1.357(11) 7_575
C9 C10 1.512(7) .
C10 C10 1.324(11) 3_656
Mn1 N4 2.056(6) 7_565
Mn1 N4 2.056(6) 3
Mn1 N4 2.056(6) 6
Mn1 N4 2.056(6) 4_565
Mn1 N4 2.056(6) .
Mn1 N4 2.056(6) 8
Mn1 N4 2.056(6) 5_565
Mn1 N4 2.056(6) 2_565
N3 C11 1.311(7) 7_565
N3 C11 1.311(7) 2_565
N3 C11 1.311(7) .
N3 C11 1.311(7) 8
N4 C15 1.336(8) .
N4 C18 1.371(9) .
C11 C12 1.344(8) .
C11 C11 2.01(2) 2_565
C11 H11A 0.9500 .
C12 C13 1.411(8) .
C12 H12A 0.9500 .
C13 C12 1.411(8) 8
C13 C12 1.411(8) 2_565
C13 C12 1.411(8) 7_565
C13 C14 1.516(9) .
C14 C15 1.417(8) 8
C14 C15 1.417(8) 7_565
C14 C15 1.417(8) .
C14 C15 1.417(8) 2_565
C15 C16 1.445(9) .
C15 C15 1.71(3) 7_565
C15 C15 1.84(3) 8
C16 C17 1.357(9) .
C16 H16A 0.9500 .
C17 C18 1.446(9) .
C17 H17A 0.9500 .
C18 C19 1.388(10) .
C19 C18 1.388(10) 6
C19 C20 1.531(10) .
C20 C21 1.303(19) .
C20 C25 1.305(19) .
C21 C22 1.281(19) .
C21 F1 1.53(2) .
C22 C23 1.299(19) .
C22 F2 1.54(2) .
C23 C24 1.297(19) .
C23 F3 1.53(2) .
C24 C25 1.293(19) .
C24 F4 1.54(2) .
C25 F5 1.54(2) .
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 -179.4(5) . .
O1 Zn1 O1 C1 -78.4(6) 7_565 .
O1 Zn1 O1 C1 0.6(5) 2_565 .
O1 Zn1 O1 C1 79.6(6) 8 .
Zn1 Zn1 O1 C1 0.6(5) 5_566 .
N2 Pd1 N1 C9 180.0 . 3_656
N2 Pd1 N1 C9 0.0 5_676 3_656
N1 Pd1 N1 C9 180(100) 5_676 3_656
N2 Pd1 N1 C9 0.0 . .
N2 Pd1 N1 C9 180.0 5_676 .
N1 Pd1 N1 C9 0(100) 5_676 .
N2 Pd1 N2 C7 0(100) 5_676 .
N1 Pd1 N2 C7 0.0 . .
N1 Pd1 N2 C7 180.0 5_676 .
N2 Pd1 N2 C7 0.0 5_676 7_575
N1 Pd1 N2 C7 180.0 . 7_575
N1 Pd1 N2 C7 0.0 5_676 7_575
Zn1 O1 C1 O1 -1.3(12) . 6_556
Zn1 O1 C1 C2 -179.5(3) . .
O1 C1 C2 C3 179.4(6) . 6_556
O1 C1 C2 C3 1.0(8) 6_556 6_556
O1 C1 C2 C3 -1.0(8) . .
O1 C1 C2 C3 -179.4(6) 6_556 .
C3 C2 C3 C4 0.1(10) 6_556 .
C1 C2 C3 C4 -179.5(5) . .
C2 C3 C4 C5 0.9(9) . .
C3 C4 C5 C4 -1.9(12) . 6_556
C3 C4 C5 C6 179.9(5) . .
C4 C5 C6 C9 -90.9(6) . .
C4 C5 C6 C9 90.9(6) 6_556 .
C4 C5 C6 C7 89.1(6) . .
C4 C5 C6 C7 -89.1(6) 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 .
Pd1 N2 C7 C6 0.0 . .
C7 N2 C7 C8 0.0 7_575 .
Pd1 N2 C7 C8 180.0 . .
C6 C7 C8 C8 180.0 . 7_575
N2 C7 C8 C8 0.0 . 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 .
Pd1 N1 C9 C6 0.0 . .
C9 N1 C9 C10 0.0 3_656 .
Pd1 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 180.0(6) . 7_565
O1 Zn1 N3 C11 89.9(6) 7_565 7_565
O1 Zn1 N3 C11 0.0(6) 2_565 7_565
O1 Zn1 N3 C11 -90.1(6) 8 7_565
Zn1 Zn1 N3 C11 -135(100) 5_566 7_565
O1 Zn1 N3 C11 90.1(6) . 2_565
O1 Zn1 N3 C11 0.0(6) 7_565 2_565
O1 Zn1 N3 C11 -89.9(6) 2_565 2_565
O1 Zn1 N3 C11 -180.0(6) 8 2_565
Zn1 Zn1 N3 C11 135(100) 5_566 2_565
O1 Zn1 N3 C11 -89.9(6) . .
O1 Zn1 N3 C11 -180.0(6) 7_565 .
O1 Zn1 N3 C11 90.1(6) 2_565 .
O1 Zn1 N3 C11 0.0(6) 8 .
Zn1 Zn1 N3 C11 -45(100) 5_566 .
O1 Zn1 N3 C11 0.0(6) . 8
O1 Zn1 N3 C11 -90.1(6) 7_565 8
O1 Zn1 N3 C11 180.0(6) 2_565 8
O1 Zn1 N3 C11 89.9(6) 8 8
Zn1 Zn1 N3 C11 45(100) 5_566 8
N4 Mn1 N4 C15 51.3(19) 7_565 .
N4 Mn1 N4 C15 -128.7(19) 3 .
N4 Mn1 N4 C15 177.1(14) 6 .
N4 Mn1 N4 C15 122.3(19) 4_565 .
N4 Mn1 N4 C15 -57.7(19) 8 .
N4 Mn1 N4 C15 -85(100) 5_565 .
N4 Mn1 N4 C15 -2.9(14) 2_565 .
N4 Mn1 N4 C18 -111(2) 7_565 .
N4 Mn1 N4 C18 69(2) 3 .
N4 Mn1 N4 C18 15(3) 6 .
N4 Mn1 N4 C18 -40(2) 4_565 .
N4 Mn1 N4 C18 140(2) 8 .
N4 Mn1 N4 C18 113(100) 5_565 .
N4 Mn1 N4 C18 -165(3) 2_565 .
C11 N3 C11 C12 -56.2(15) 7_565 .
C11 N3 C11 C12 1.1(11) 2_565 .
C11 N3 C11 C12 58.6(15) 8 .
Zn1 N3 C11 C12 -178.9(11) . .
C11 N3 C11 C11 -57.3(6) 7_565 2_565
C11 N3 C11 C11 57.4(6) 8 2_565
Zn1 N3 C11 C11 180.000(4) . 2_565
N3 C11 C12 C13 -2.0(19) . .
C11 C11 C12 C13 -1.2(12) 2_565 .
C11 C12 C13 C12 -60.8(11) . 8
C11 C12 C13 C12 0.7(7) . 2_565
C11 C12 C13 C12 63.5(11) . 7_565
C11 C12 C13 C14 -179.3(7) . .
C12 C13 C14 C15 -178.7(11) 8 8
C12 C13 C14 C15 92.9(11) 2_565 8
C12 C13 C14 C15 1.3(11) 7_565 8
C12 C13 C14 C15 -87.1(11) . 8
C12 C13 C14 C15 1.3(11) 8 7_565
C12 C13 C14 C15 -87.1(11) 2_565 7_565
C12 C13 C14 C15 -178.7(11) 7_565 7_565
C12 C13 C14 C15 92.9(11) . 7_565
C12 C13 C14 C15 87.1(11) 8 .
C12 C13 C14 C15 -1.3(11) 2_565 .
C12 C13 C14 C15 -92.9(11) 7_565 .
C12 C13 C14 C15 178.7(11) . .
C12 C13 C14 C15 -92.9(11) 8 2_565
C12 C13 C14 C15 178.7(11) 2_565 2_565
C12 C13 C14 C15 87.1(11) 7_565 2_565
C12 C13 C14 C15 -1.3(11) . 2_565
C18 N4 C15 C14 171(2) . .
Mn1 N4 C15 C14 6(3) . .
C18 N4 C15 C16 -16(3) . .
Mn1 N4 C15 C16 179.6(17) . .
C18 N4 C15 C15 121.7(18) . 7_565
Mn1 N4 C15 C15 -43.0(15) . 7_565
C18 N4 C15 C15 -147.7(18) . 8
Mn1 N4 C15 C15 47.5(15) . 8
C15 C14 C15 N4 60(2) 8 .
C15 C14 C15 N4 -70(2) 7_565 .
C15 C14 C15 N4 -3.2(16) 2_565 .
C13 C14 C15 N4 176.8(16) . .
C15 C14 C15 C16 -112(2) 8 .
C15 C14 C15 C16 117(2) 7_565 .
C15 C14 C15 C16 -176(3) 2_565 .
C13 C14 C15 C16 4(3) . .
C15 C14 C15 C15 130.0(8) 8 7_565
C15 C14 C15 C15 66.6(8) 2_565 7_565
C13 C14 C15 C15 -113.4(8) . 7_565
C15 C14 C15 C15 -130.0(8) 7_565 8
C15 C14 C15 C15 -63.4(9) 2_565 8
C13 C14 C15 C15 116.6(9) . 8
N4 C15 C16 C17 9(3) . .
C14 C15 C16 C17 -177.5(19) . .
C15 C15 C16 C17 -109.9(19) 7_565 .
C15 C15 C16 C17 120.4(19) 8 .
C15 C16 C17 C18 2(3) . .
C15 N4 C18 C19 162.3(19) . .
Mn1 N4 C18 C19 -32(3) . .
C15 N4 C18 C17 17(3) . .
Mn1 N4 C18 C17 -178.0(15) . .
C16 C17 C18 N4 -11(3) . .
C16 C17 C18 C19 -149(3) . .
N4 C18 C19 C18 64(5) . 6
C17 C18 C19 C18 -158(2) . 6
N4 C18 C19 C20 -174(5) . .
C17 C18 C19 C20 -37(5) . .
C18 C19 C20 C21 -70(2) . .
C18 C19 C20 C21 70(2) 6 .
C18 C19 C20 C25 110(2) . .
C18 C19 C20 C25 -110(2) 6 .
C25 C20 C21 C22 0.0 . .
C19 C20 C21 C22 180.0 . .
C25 C20 C21 F1 180.0 . .
C19 C20 C21 F1 0.0 . .
C20 C21 C22 C23 0.0 . .
F1 C21 C22 C23 180.0 . .
C20 C21 C22 F2 180.0 . .
F1 C21 C22 F2 0.0 . .
C21 C22 C23 C24 0.0 . .
F2 C22 C23 C24 180.0 . .
C21 C22 C23 F3 180.0 . .
F2 C22 C23 F3 0.0 . .
C22 C23 C24 C25 0.0 . .
F3 C23 C24 C25 180.0 . .
C22 C23 C24 F4 180.0 . .
F3 C23 C24 F4 0.0 . .
C23 C24 C25 C20 0.0 . .
F4 C24 C25 C20 180.0 . .
C23 C24 C25 F5 180.0 . .
F4 C24 C25 F5 0.0 . .
C21 C20 C25 C24 0.0 . .
C19 C20 C25 C24 180.0 . .
C21 C20 C25 F5 180.0 . .
C19 C20 C25 F5 0.0 . .
