#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117296.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_4117296
loop_
_publ_author_name
'Zhenjie Zhang'
'Linping Zhang'
'Lukasz Wojtas'
'Patrick Nugent'
'Mohamed Eddaoudi'
'Michael J. Zaworotko'
_publ_section_title
;
 Templated Synthesis, Postsynthetic Metal Exchange, and Properties of a
 Porphyrin-Encapsulating Metal-Organic Material
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              924
_journal_page_last               927
_journal_paper_doi               10.1021/ja209643b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C108 H78 Cl5 Mn7 N8 O35'
_chemical_formula_weight         2609.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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            2
_cell_length_a                   28.5050(17)
_cell_length_b                   28.5050(17)
_cell_length_c                   10.3718(7)
_cell_measurement_temperature    100(2)
_cell_volume                     8427.5(9)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega 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  0.1051
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40436
_diffrn_reflns_theta_full        66.47
_diffrn_reflns_theta_max         66.47
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    5.344
_exptl_absorpt_correction_T_max  0.8561
_exptl_absorpt_correction_T_min  0.4145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_description       plate
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0685
_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)+(0.1312P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                5340
_reflns_number_total             7289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209643b_si_004.cif
_cod_data_source_block           zzmnp11_5_0m
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4117296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, y-1/2, -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
Mn1 Mn 0.5000 0.5000 0.0000 0.0115(2) Uani 1 2 d S
Mn2 Mn 0.50938(2) 0.59829(2) 0.23276(6) 0.0160(2) Uani 1 1 d .
Mn3 Mn 0.2500 0.2500 0.36363(17) 0.0302(4) Uani 1 4 d S
Cl1 Cl 0.54370(4) 0.51944(4) 0.20893(11) 0.0338(3) Uani 1 1 d .
O1 O 0.48432(11) 0.43251(10) 0.0833(3) 0.0279(7) Uani 1 1 d .
O3 O 0.43531(11) 0.52486(11) 0.0777(3) 0.0300(8) Uani 1 1 d .
O4 O 0.43590(11) 0.58145(12) 0.2247(3) 0.0328(8) Uani 1 1 d .
O5 O 0.48793(14) 0.66003(11) 0.3668(3) 0.0348(9) Uani 1 1 d D
O6 O 0.50811(11) 0.59205(10) 0.4482(3) 0.0258(7) Uani 1 1 d .
O7 O 0.50380(13) 0.62825(11) 0.0482(3) 0.0339(8) Uani 1 1 d .
O8 O 0.2500 0.2500 0.1491(10) 0.072(3) Uani 1 4 d S
O9 O 0.2500 0.2500 0.5781(8) 0.064(2) Uani 1 4 d S
N3 N 0.31976(14) 0.26130(14) 0.3656(5) 0.0375(11) Uani 1 1 d .
N4 N 0.46473(15) 0.09123(13) 0.4264(5) 0.0372(11) Uani 1 1 d .
C1 C 0.49345(15) 0.39024(14) 0.0601(4) 0.0216(10) Uani 1 1 d .
C2 C 0.50172(15) 0.35868(15) 0.1747(4) 0.0208(9) Uani 1 1 d .
C3 C 0.50888(15) 0.31094(15) 0.1559(4) 0.0217(9) Uani 1 1 d .
H3 H 0.5088 0.2987 0.0707 0.026 Uiso 1 1 calc R
C4 C 0.51614(15) 0.28055(15) 0.2595(4) 0.0217(10) Uani 1 1 d .
C5 C 0.52447(16) 0.22998(15) 0.2355(4) 0.0232(10) Uani 1 1 d .
C6 C 0.33988(15) 0.51080(17) 0.1096(5) 0.0276(11) Uani 1 1 d .
H6 H 0.3551 0.4952 0.0403 0.033 Uiso 1 1 calc R
C7 C 0.29541(15) 0.55564(17) 0.3115(4) 0.0266(10) Uani 1 1 d .
H7 H 0.2803 0.5709 0.3815 0.032 Uiso 1 1 calc R
C8 C 0.51592(15) 0.29881(14) 0.3830(4) 0.0201(9) Uani 1 1 d .
H8 H 0.5209 0.2787 0.4546 0.024 Uiso 1 1 calc R
C9 C 0.50842(15) 0.34677(14) 0.4032(4) 0.0193(9) Uani 1 1 d .
C10 C 0.50257(15) 0.37675(14) 0.2993(4) 0.0194(9) Uani 1 1 d .
H10 H 0.4992 0.4095 0.3130 0.023 Uiso 1 1 calc R
C11 C 0.49549(15) 0.63344(15) 0.4619(4) 0.0228(10) Uani 1 1 d .
C12 C 0.41619(14) 0.55028(15) 0.1612(4) 0.0203(9) Uani 1 1 d .
C14 C 0.36476(15) 0.54225(16) 0.1849(4) 0.0224(9) Uani 1 1 d .
C15 C 0.34195(16) 0.56473(17) 0.2874(5) 0.0276(10) Uani 1 1 d .
H15 H 0.3586 0.5862 0.3402 0.033 Uiso 1 1 calc R
C16 C 0.35436(18) 0.22813(19) 0.3698(6) 0.0418(14) Uani 1 1 d .
C17 C 0.34743(18) 0.17991(18) 0.3703(6) 0.0378(13) Uani 1 1 d .
C18 C 0.30390(18) 0.15799(19) 0.3671(6) 0.0403(13) Uani 1 1 d .
C19 C 0.39908(19) 0.2503(2) 0.3715(7) 0.0500(16) Uani 1 1 d .
H19 H 0.4288 0.2352 0.3727 0.060 Uiso 1 1 calc R
C20 C 0.29666(18) 0.10865(18) 0.3712(7) 0.0497(17) Uani 1 1 d .
H20 H 0.3205 0.0853 0.3732 0.060 Uiso 1 1 calc R
C21 C 0.38961(17) 0.14942(17) 0.3876(6) 0.0369(13) Uani 1 1 d .
C22 C 0.4131(2) 0.1487(2) 0.5068(6) 0.0486(16) Uani 1 1 d .
H22 H 0.4031 0.1687 0.5747 0.058 Uiso 1 1 calc R
C23 C 0.4503(2) 0.1194(2) 0.5248(6) 0.0494(16) Uani 1 1 d .
H23 H 0.4660 0.1185 0.6055 0.059 Uiso 1 1 calc R
C25 C 0.44391(19) 0.0925(2) 0.3116(7) 0.0442(14) Uani 1 1 d .
H25 H 0.4555 0.0734 0.2436 0.053 Uiso 1 1 calc R
C26 C 0.40633(18) 0.1206(2) 0.2901(7) 0.0476(15) Uani 1 1 d .
H26 H 0.3914 0.1206 0.2082 0.057 Uiso 1 1 calc R
C27 C 0.50451(19) 0.05976(18) 0.4491(6) 0.0442(15) Uani 1 1 d .
H27A H 0.5048 0.0351 0.3834 0.066 Uiso 1 1 calc R
H27B H 0.5016 0.0455 0.5347 0.066 Uiso 1 1 calc R
H27C H 0.5338 0.0776 0.4445 0.066 Uiso 1 1 calc R
C30 C 0.50200(16) 0.20694(15) 0.1348(5) 0.0264(10) Uani 1 1 d .
H30 H 0.4803 0.2236 0.0825 0.032 Uiso 1 1 calc R
O42 O 0.58086(17) 0.6279(2) 0.2418(5) 0.0726(15) Uani 1 1 d .
C42 C 0.5934(6) 0.6727(6) 0.273(2) 0.095(6) Uani 0.50 1 d P
H42A H 0.5843 0.6939 0.2030 0.142 Uiso 0.50 1 calc PR
H42B H 0.6275 0.6742 0.2852 0.142 Uiso 0.50 1 calc PR
H42C H 0.5776 0.6820 0.3527 0.142 Uiso 0.50 1 calc PR
O43 O 0.4017(5) 0.6937(7) 0.3063(19) 0.168(7) Uiso 0.50 1 d PDU
H43D H 0.4299 0.6882 0.3251 0.253 Uiso 0.50 1 d PRD
C43 C 0.3920(9) 0.6796(9) 0.175(2) 0.122(8) Uiso 0.50 1 d PDU
H43A H 0.3670 0.6994 0.1395 0.183 Uiso 0.50 1 calc PR
H43B H 0.3820 0.6468 0.1735 0.183 Uiso 0.50 1 calc PR
H43C H 0.4204 0.6833 0.1225 0.183 Uiso 0.50 1 calc PR
O52 O 0.7228(4) 0.6642(4) 0.2793(11) 0.049(3) Uiso 0.38 1 d P
Cl3 Cl 0.6346(4) 0.7693(4) 0.0966(11) 0.024(2) Uiso 0.10 1 d P
Cl3A Cl 0.6384(6) 0.7946(7) 0.0791(17) 0.011(3) Uiso 0.05 1 d P
Cl3B Cl 0.6484(7) 0.7654(7) 0.173(2) 0.022(4) Uiso 0.05 1 d P
Cl3C Cl 0.6091(8) 0.7822(7) 0.112(2) 0.024(4) Uiso 0.05 1 d P
O51 O 0.5977(7) 0.8397(7) 0.079(2) 0.070(5) Uiso 0.25 1 d P
O53 O 0.5714(10) 0.8274(10) 0.158(3) 0.039(7) Uiso 0.13 1 d P
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'
Cl Cl 0.3639 0.7018 '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'
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
O3 Mn1 O3 180.00(16) . 5_665
O3 Mn1 O1 88.04(13) . .
O3 Mn1 O1 91.96(13) 5_665 .
O3 Mn1 O1 91.96(13) . 5_665
O3 Mn1 O1 88.04(13) 5_665 5_665
O1 Mn1 O1 180.00(17) . 5_665
O3 Mn1 Cl1 91.66(9) . .
O3 Mn1 Cl1 88.34(9) 5_665 .
O1 Mn1 Cl1 87.42(9) . .
O1 Mn1 Cl1 92.58(9) 5_665 .
O3 Mn1 Cl1 88.34(9) . 5_665
O3 Mn1 Cl1 91.66(9) 5_665 5_665
O1 Mn1 Cl1 92.58(9) . 5_665
O1 Mn1 Cl1 87.42(9) 5_665 5_665
Cl1 Mn1 Cl1 180.00(5) . 5_665
O7 Mn2 O4 88.94(15) . .
O7 Mn2 O42 87.31(17) . .
O4 Mn2 O42 170.40(19) . .
O7 Mn2 O6 159.83(12) . .
O4 Mn2 O6 90.30(13) . .
O42 Mn2 O6 90.18(15) . .
O7 Mn2 O5 102.54(12) . .
O4 Mn2 O5 86.33(13) . .
O42 Mn2 O5 85.86(18) . .
O6 Mn2 O5 57.30(11) . .
O7 Mn2 Cl1 108.02(10) . .
O4 Mn2 Cl1 100.32(10) . .
O42 Mn2 Cl1 89.24(17) . .
O6 Mn2 Cl1 91.95(8) . .
O5 Mn2 Cl1 148.77(9) . .
O7 Mn2 C11 131.44(14) . .
O4 Mn2 C11 88.47(13) . .
O42 Mn2 C11 87.40(16) . .
O6 Mn2 C11 28.39(13) . .
O5 Mn2 C11 28.91(13) . .
Cl1 Mn2 C11 120.13(11) . .
N3 Mn3 N3 89.994(4) 2 4
N3 Mn3 N3 89.994(4) 2 .
N3 Mn3 N3 178.9(3) 4 .
N3 Mn3 N3 178.9(3) 2 3
N3 Mn3 N3 89.994(4) 4 3
N3 Mn3 N3 89.994(3) . 3
N3 Mn3 O8 90.57(15) 2 .
N3 Mn3 O8 90.57(15) 4 .
N3 Mn3 O8 90.57(15) . .
N3 Mn3 O8 90.57(15) 3 .
N3 Mn3 O9 89.43(15) 2 .
N3 Mn3 O9 89.43(15) 4 .
N3 Mn3 O9 89.43(15) . .
N3 Mn3 O9 89.43(15) 3 .
O8 Mn3 O9 180.000(2) . .
Mn2 Cl1 Mn1 95.12(4) . .
C1 O1 Mn1 137.4(3) . .
C12 O3 Mn1 145.9(3) . .
C12 O4 Mn2 128.4(3) . .
C11 O5 Mn2 88.1(3) . .
C11 O6 Mn2 92.4(3) . .
C1 O7 Mn2 130.2(3) 5_665 .
C16 N3 C18 106.2(4) . 2
C16 N3 Mn3 127.0(4) . .
C18 N3 Mn3 126.8(3) 2 .
C25 N4 C23 121.4(5) . .
C25 N4 C27 120.4(5) . .
C23 N4 C27 118.3(5) . .
O7 C1 O1 126.3(4) 5_665 .
O7 C1 C2 116.7(4) 5_665 .
O1 C1 C2 117.0(4) . .
C3 C2 C10 119.4(4) . .
C3 C2 C1 119.7(4) . .
C10 C2 C1 120.9(4) . .
C2 C3 C4 121.4(4) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C8 C4 C3 118.6(4) . .
C8 C4 C5 121.5(4) . .
C3 C4 C5 119.9(4) . .
C30 C5 C7 118.3(4) . 3
C30 C5 C4 120.8(4) . .
C7 C5 C4 120.9(4) 3 .
C30 C6 C14 120.4(4) 2 .
C30 C6 H6 119.8 2 .
C14 C6 H6 119.8 . .
C15 C7 C5 121.3(4) . 2
C15 C7 H7 119.4 . .
C5 C7 H7 119.4 2 .
C4 C8 C9 120.5(4) . .
C4 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 120.3(4) . .
C10 C9 C11 118.7(4) . 5_666
C8 C9 C11 120.9(4) . 5_666
C9 C10 C2 119.8(4) . .
C9 C10 H10 120.1 . .
C2 C10 H10 120.1 . .
O6 C11 O5 122.1(4) . .
O6 C11 C9 118.7(4) . 5_666
O5 C11 C9 119.1(4) . 5_666
O6 C11 Mn2 59.2(2) . .
O5 C11 Mn2 62.9(2) . .
C9 C11 Mn2 175.4(3) 5_666 .
O4 C12 O3 125.7(4) . .
O4 C12 C14 117.6(4) . .
O3 C12 C14 116.6(4) . .
C6 C14 C15 119.1(4) . .
C6 C14 C12 120.4(4) . .
C15 C14 C12 120.4(4) . .
C7 C15 C14 120.0(4) . .
C7 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
N3 C16 C17 125.6(5) . .
N3 C16 C19 109.8(5) . .
C17 C16 C19 124.6(5) . .
C16 C17 C18 124.9(5) . .
C16 C17 C21 117.5(5) . .
C18 C17 C21 117.4(4) . .
N3 C18 C17 125.7(5) 3 .
N3 C18 C20 109.3(4) 3 .
C17 C18 C20 125.0(5) . .
C20 C19 C16 106.9(5) 2 .
C20 C19 H19 126.5 2 .
C16 C19 H19 126.5 . .
C19 C20 C18 107.8(5) 3 .
C19 C20 H20 126.1 3 .
C18 C20 H20 126.1 . .
C26 C21 C22 118.0(5) . .
C26 C21 C17 122.2(6) . .
C22 C21 C17 119.8(5) . .
C23 C22 C21 119.9(6) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
N4 C23 C22 119.6(6) . .
N4 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
N4 C25 C26 120.9(5) . .
N4 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C21 120.1(6) . .
C25 C26 H26 119.9 . .
C21 C26 H26 119.9 . .
N4 C27 H27A 109.5 . .
N4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C6 C30 C5 120.9(4) 3 .
C6 C30 H30 119.5 3 .
C5 C30 H30 119.5 . .
C42 O42 Mn2 127.6(8) . .
O42 C42 H42A 109.5 . .
O42 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O42 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C43 O43 H43D 110.5 . .
O43 C43 H43A 109.5 . .
O43 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O43 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.134(3) .
Mn1 O3 2.134(3) 5_665
Mn1 O1 2.156(3) .
Mn1 O1 2.156(3) 5_665
Mn1 Cl1 2.5602(11) .
Mn1 Cl1 2.5602(11) 5_665
Mn2 O7 2.102(3) .
Mn2 O4 2.151(3) .
Mn2 O42 2.208(4) .
Mn2 O6 2.242(3) .
Mn2 O5 2.325(3) .
Mn2 Cl1 2.4637(13) .
Mn2 C11 2.609(4) .
Mn3 N3 2.015(4) 2
Mn3 N3 2.015(4) 4
Mn3 N3 2.015(4) .
Mn3 N3 2.015(4) 3
Mn3 O8 2.225(10) .
Mn3 O9 2.225(9) .
O1 C1 1.256(5) .
O3 C12 1.254(5) .
O4 C12 1.240(5) .
O5 C11 1.262(6) .
O6 C11 1.242(5) .
O7 C1 1.244(6) 5_665
N3 C16 1.367(7) .
N3 C18 1.370(7) 2
N4 C25 1.331(8) .
N4 C23 1.362(7) .
N4 C27 1.465(6) .
C1 O7 1.244(6) 5_665
C1 C2 1.509(6) .
C2 C3 1.390(6) .
C2 C10 1.391(6) .
C3 C4 1.395(6) .
C3 H3 0.9500 .
C4 C8 1.383(6) .
C4 C5 1.482(6) .
C5 C30 1.390(6) .
C5 C7 1.391(7) 3
C6 C30 1.383(6) 2
C6 C14 1.384(6) .
C6 H6 0.9500 .
C7 C15 1.375(6) .
C7 C5 1.391(7) 2
C7 H7 0.9500 .
C8 C9 1.399(6) .
C8 H8 0.9500 .
C9 C10 1.386(6) .
C9 C11 1.513(6) 5_666
C10 H10 0.9500 .
C11 C9 1.513(6) 5_666
C12 C14 1.504(6) .
C14 C15 1.401(6) .
C15 H15 0.9500 .
C16 C17 1.389(7) .
C16 C19 1.423(8) .
C17 C18 1.390(7) .
C17 C21 1.494(7) .
C18 N3 1.370(7) 3
C18 C20 1.422(7) .
C19 C20 1.339(8) 2
C19 H19 0.9500 .
C20 C19 1.339(8) 3
C20 H20 0.9500 .
C21 C26 1.387(8) .
C21 C22 1.406(9) .
C22 C23 1.364(8) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C25 C26 1.357(8) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C30 C6 1.383(6) 3
C30 H30 0.9500 .
O42 C42 1.363(18) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O43 C43 1.448(16) .
O43 H43D 0.8400 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
O52 Cl3B 1.24(2) 2_655
O52 Cl3 2.086(16) 2_655
Cl3 Cl3A 0.749(17) .
Cl3 Cl3C 0.83(2) .
Cl3 Cl3B 0.89(2) .
Cl3 O52 2.086(16) 3_565
Cl3A Cl3C 0.97(3) .
Cl3A Cl3B 1.31(3) .
Cl3A O51 1.73(3) .
Cl3B O52 1.24(2) 3_565
Cl3B Cl3C 1.38(3) .
Cl3C O51 1.70(3) .
Cl3C O53 1.75(4) .
O51 O53 1.16(3) .
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
O7 Mn2 Cl1 Mn1 -37.91(12) . .
O4 Mn2 Cl1 Mn1 54.35(10) . .
O42 Mn2 Cl1 Mn1 -124.84(13) . .
O6 Mn2 Cl1 Mn1 145.01(9) . .
O5 Mn2 Cl1 Mn1 154.42(19) . .
C11 Mn2 Cl1 Mn1 148.61(11) . .
O3 Mn1 Cl1 Mn2 -46.40(9) . .
O3 Mn1 Cl1 Mn2 133.60(9) 5_665 .
O1 Mn1 Cl1 Mn2 -134.36(9) . .
O1 Mn1 Cl1 Mn2 45.64(9) 5_665 .
O3 Mn1 O1 C1 151.7(5) . .
O3 Mn1 O1 C1 -28.3(5) 5_665 .
Cl1 Mn1 O1 C1 -116.6(4) . .
Cl1 Mn1 O1 C1 63.4(4) 5_665 .
O1 Mn1 O3 C12 108.5(6) . .
O1 Mn1 O3 C12 -71.5(6) 5_665 .
Cl1 Mn1 O3 C12 21.1(6) . .
Cl1 Mn1 O3 C12 -158.9(6) 5_665 .
O7 Mn2 O4 C12 74.0(4) . .
O6 Mn2 O4 C12 -126.1(4) . .
O5 Mn2 O4 C12 176.7(4) . .
Cl1 Mn2 O4 C12 -34.1(4) . .
C11 Mn2 O4 C12 -154.5(4) . .
O7 Mn2 O5 C11 -178.4(3) . .
O4 Mn2 O5 C11 93.5(3) . .
O42 Mn2 O5 C11 -92.1(3) . .
O6 Mn2 O5 C11 0.8(2) . .
Cl1 Mn2 O5 C11 -10.4(4) . .
O7 Mn2 O6 C11 1.5(5) . .
O4 Mn2 O6 C11 -86.2(3) . .
O42 Mn2 O6 C11 84.2(3) . .
O5 Mn2 O6 C11 -0.8(3) . .
Cl1 Mn2 O6 C11 173.4(3) . .
O4 Mn2 O7 C1 -85.8(4) . 5_665
O42 Mn2 O7 C1 103.1(4) . 5_665
O6 Mn2 O7 C1 -173.8(4) . 5_665
O5 Mn2 O7 C1 -171.8(4) . 5_665
Cl1 Mn2 O7 C1 14.7(4) . 5_665
C11 Mn2 O7 C1 -172.8(4) . 5_665
O8 Mn3 N3 C16 -91.9(5) . .
O9 Mn3 N3 C16 88.1(5) . .
O8 Mn3 N3 C18 90.4(5) . 2
O9 Mn3 N3 C18 -89.6(5) . 2
Mn1 O1 C1 O7 -37.3(7) . 5_665
Mn1 O1 C1 C2 142.9(3) . .
O7 C1 C2 C3 -4.1(6) 5_665 .
O1 C1 C2 C3 175.7(4) . .
O7 C1 C2 C10 175.6(4) 5_665 .
O1 C1 C2 C10 -4.7(6) . .
C10 C2 C3 C4 1.1(7) . .
C1 C2 C3 C4 -179.3(4) . .
C2 C3 C4 C8 0.3(7) . .
C2 C3 C4 C5 -178.9(4) . .
C8 C4 C5 C30 145.6(5) . .
C3 C4 C5 C30 -35.2(7) . .
C8 C4 C5 C7 -35.7(7) . 3
C3 C4 C5 C7 143.5(5) . 3
C3 C4 C8 C9 0.2(6) . .
C5 C4 C8 C9 179.4(4) . .
C4 C8 C9 C10 -2.0(7) . .
C4 C8 C9 C11 175.4(4) . 5_666
C8 C9 C10 C2 3.4(6) . .
C11 C9 C10 C2 -174.1(4) 5_666 .
C3 C2 C10 C9 -2.9(6) . .
C1 C2 C10 C9 177.5(4) . .
Mn2 O6 C11 O5 1.4(5) . .
Mn2 O6 C11 C9 -175.3(3) . 5_666
Mn2 O5 C11 O6 -1.4(4) . .
Mn2 O5 C11 C9 175.3(4) . 5_666
O7 Mn2 C11 O6 -179.3(2) . .
O4 Mn2 C11 O6 93.5(3) . .
O42 Mn2 C11 O6 -95.2(3) . .
O5 Mn2 C11 O6 178.6(4) . .
Cl1 Mn2 C11 O6 -7.6(3) . .
O7 Mn2 C11 O5 2.1(4) . .
O4 Mn2 C11 O5 -85.2(3) . .
O42 Mn2 C11 O5 86.2(3) . .
O6 Mn2 C11 O5 -178.6(4) . .
Cl1 Mn2 C11 O5 173.8(2) . .
Mn2 O4 C12 O3 -7.6(7) . .
Mn2 O4 C12 C14 173.0(3) . .
Mn1 O3 C12 O4 16.1(9) . .
Mn1 O3 C12 C14 -164.4(4) . .
C30 C6 C14 C15 0.5(7) 2 .
C30 C6 C14 C12 177.4(4) 2 .
O4 C12 C14 C6 174.5(4) . .
O3 C12 C14 C6 -5.0(7) . .
O4 C12 C14 C15 -8.7(7) . .
O3 C12 C14 C15 171.8(4) . .
C5 C7 C15 C14 -0.3(8) 2 .
C6 C14 C15 C7 -0.4(7) . .
C12 C14 C15 C7 -177.3(4) . .
C18 N3 C16 C17 179.8(6) 2 .
Mn3 N3 C16 C17 1.7(9) . .
C18 N3 C16 C19 -1.1(7) 2 .
Mn3 N3 C16 C19 -179.2(4) . .
N3 C16 C17 C18 -0.2(11) . .
C19 C16 C17 C18 -179.2(6) . .
N3 C16 C17 C21 -174.4(6) . .
C19 C16 C17 C21 6.6(10) . .
C16 C17 C18 N3 -1.4(11) . 3
C21 C17 C18 N3 172.8(6) . 3
C16 C17 C18 C20 -178.2(6) . .
C21 C17 C18 C20 -4.0(10) . .
N3 C16 C19 C20 1.3(8) . 2
C17 C16 C19 C20 -179.6(6) . 2
N3 C18 C20 C19 0.3(8) 3 3
C17 C18 C20 C19 177.5(6) . 3
C16 C17 C21 C26 -112.6(6) . .
C18 C17 C21 C26 72.8(7) . .
C16 C17 C21 C22 68.7(7) . .
C18 C17 C21 C22 -105.9(7) . .
C26 C21 C22 C23 -1.8(9) . .
C17 C21 C22 C23 177.0(5) . .
C25 N4 C23 C22 1.5(9) . .
C27 N4 C23 C22 -179.4(5) . .
C21 C22 C23 N4 0.7(9) . .
C23 N4 C25 C26 -2.6(8) . .
C27 N4 C25 C26 178.4(5) . .
N4 C25 C26 C21 1.4(9) . .
C22 C21 C26 C25 0.8(8) . .
C17 C21 C26 C25 -178.0(5) . .
C7 C5 C30 C6 -0.8(7) 3 3
C4 C5 C30 C6 177.9(4) . 3
O7 Mn2 O42 C42 81.6(12) . .
O6 Mn2 O42 C42 -78.4(12) . .
O5 Mn2 O42 C42 -21.2(12) . .
Cl1 Mn2 O42 C42 -170.4(12) . .
C11 Mn2 O42 C42 -50.2(12) . .
Cl3B Cl3 Cl3A Cl3C -103(3) . .
O52 Cl3 Cl3A Cl3C -97.2(18) 3_565 .
Cl3C Cl3 Cl3A Cl3B 103(3) . .
O52 Cl3 Cl3A Cl3B 5.5(16) 3_565 .
Cl3C Cl3 Cl3A O51 -4(3) . .
Cl3B Cl3 Cl3A O51 -107(3) . .
O52 Cl3 Cl3A O51 -101(2) 3_565 .
Cl3A Cl3 Cl3B O52 24(7) . 3_565
Cl3C Cl3 Cl3B O52 -55(6) . 3_565
Cl3C Cl3 Cl3B Cl3A -79(2) . .
O52 Cl3 Cl3B Cl3A -24(7) 3_565 .
Cl3A Cl3 Cl3B Cl3C 79(2) . .
O52 Cl3 Cl3B Cl3C 55(6) 3_565 .
Cl3C Cl3A Cl3B Cl3 58(2) . .
O51 Cl3A Cl3B Cl3 107(3) . .
Cl3 Cl3A Cl3B O52 -169(3) . 3_565
Cl3C Cl3A Cl3B O52 -111(2) . 3_565
O51 Cl3A Cl3B O52 -62(3) . 3_565
Cl3 Cl3A Cl3B Cl3C -58(2) . .
O51 Cl3A Cl3B Cl3C 49(2) . .
Cl3B Cl3 Cl3C Cl3A 102(2) . .
O52 Cl3 Cl3C Cl3A 91.4(17) 3_565 .
Cl3A Cl3 Cl3C Cl3B -102(2) . .
O52 Cl3 Cl3C Cl3B -11.1(15) 3_565 .
Cl3A Cl3 Cl3C O51 4(3) . .
Cl3B Cl3 Cl3C O51 106(3) . .
O52 Cl3 Cl3C O51 95(2) 3_565 .
Cl3A Cl3 Cl3C O53 -33(6) . .
Cl3B Cl3 Cl3C O53 70(7) . .
O52 Cl3 Cl3C O53 59(6) 3_565 .
Cl3B Cl3A Cl3C Cl3 -42.1(17) . .
O51 Cl3A Cl3C Cl3 177(2) . .
Cl3 Cl3A Cl3C Cl3B 42.1(17) . .
O51 Cl3A Cl3C Cl3B -141.2(16) . .
Cl3 Cl3A Cl3C O51 -177(2) . .
Cl3B Cl3A Cl3C O51 141.2(16) . .
Cl3 Cl3A Cl3C O53 167(3) . .
Cl3B Cl3A Cl3C O53 125(2) . .
O51 Cl3A Cl3C O53 -16.7(17) . .
O52 Cl3B Cl3C Cl3 156(3) 3_565 .
Cl3A Cl3B Cl3C Cl3 54(2) . .
Cl3 Cl3B Cl3C Cl3A -54(2) . .
O52 Cl3B Cl3C Cl3A 102(3) 3_565 .
Cl3 Cl3B Cl3C O51 -102(3) . .
O52 Cl3B Cl3C O51 54(3) 3_565 .
Cl3A Cl3B Cl3C O51 -48(2) . .
Cl3 Cl3B Cl3C O53 -151(3) . .
O52 Cl3B Cl3C O53 5(4) 3_565 .
Cl3A Cl3B Cl3C O53 -98(3) . .
Cl3 Cl3C O51 O53 -158(3) . .
Cl3A Cl3C O51 O53 -155(3) . .
Cl3B Cl3C O51 O53 -111(3) . .
Cl3 Cl3C O51 Cl3A -3(2) . .
Cl3B Cl3C O51 Cl3A 44(2) . .
O53 Cl3C O51 Cl3A 155(3) . .
Cl3 Cl3A O51 O53 28(3) . .
Cl3C Cl3A O51 O53 24(2) . .
Cl3B Cl3A O51 O53 -25(3) . .
Cl3 Cl3A O51 Cl3C 4(2) . .
Cl3B Cl3A O51 Cl3C -49(2) . .
Cl3A O51 O53 Cl3C -13.5(13) . .
Cl3 Cl3C O53 O51 52(7) . .
Cl3A Cl3C O53 O51 26(3) . .
Cl3B Cl3C O53 O51 101(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.250 0.250 0.887 1238 482 ' '
2 0.250 0.750 0.176 1238 481 ' '
3 0.104 0.181 0.059 20 5 ' '
4 0.181 0.395 0.060 20 7 ' '
5 0.250 0.250 0.875 6 1 ' '
6 0.319 0.104 0.060 20 3 ' '
7 0.395 0.319 0.059 20 6 ' '
8 0.604 0.681 0.940 20 5 ' '
9 0.681 0.895 0.940 20 7 ' '
10 0.750 0.750 0.125 6 1 ' '
11 0.819 0.605 0.940 20 3 ' '
12 0.895 0.819 0.940 20 6 ' '
