#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:34:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346220.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_4346220
loop_
_publ_author_name
'Liu, Bo'
'Wu, Wei-Ping'
'Hou, Lei'
'Li, Zhi-Sen'
'Wang, Yao-Yu'
_publ_section_title
;
 Two nanocage-based metal-organic frameworks with mixed-cluster SBUs and
 CO2 sorption selectivity.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8937
_journal_page_last               8942
_journal_paper_doi               10.1021/acs.inorgchem.5b00987
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C142 H91 Cl3 Mn13 N10 O62.5'
_chemical_formula_weight         3757.82
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/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            4
_cell_length_a                   26.318(8)
_cell_length_b                   26.318(8)
_cell_length_c                   30.474(9)
_cell_measurement_temperature    296(2)
_cell_volume                     21107(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56622
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7556
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.492
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         10570
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0687
_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)+(0.1392P)²+38.5228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2177
_reflns_number_gt                8487
_reflns_number_total             10570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00987_si_003.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_sum        'C142 H91 Cl3 Mn13 N10 O62.50'
_cod_database_code               4346220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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 1.19484(3) 0.49223(3) 1.0000 0.0383(2) Uani 1 2 d S
Mn2 Mn 1.07394(3) 0.50074(4) 1.0000 0.0403(2) Uani 1 2 d S
Mn3 Mn 0.656054(19) 0.332716(19) 0.797627(17) 0.02316(16) Uani 1 1 d .
Mn4 Mn 0.7500 0.2500 0.7500 0.02064(19) Uani 1 2 d S
Mn5 Mn 0.5000 0.5000 0.66685(4) 0.0275(3) Uani 1 4 d S
Mn6 Mn 0.5000 0.5000 0.56274(4) 0.0274(3) Uani 1 4 d S
Mn7 Mn 0.5000 0.5000 0.83448(4) 0.0280(3) Uani 1 4 d S
N1 N 0.98706(13) 0.35678(16) 0.82852(13) 0.0465(9) Uani 1 1 d .
N2 N 0.6212(2) 0.28770(18) 0.5000 0.0381(11) Uani 1 2 d S
N3 N 0.6852(2) 0.46130(18) 0.71162(16) 0.0658(12) Uani 1 1 d .
Cl2 Cl 0.5000 0.5000 0.74614(7) 0.0557(6) Uani 1 4 d S
Cl1 Cl 1.28456(11) 0.48208(18) 1.0000 0.1481(16) Uani 1 2 d S
O1 O 1.16634(17) 0.44253(16) 0.95034(12) 0.0715(11) Uani 1 1 d .
O2 O 1.08269(17) 0.44262(18) 0.95064(15) 0.0829(13) Uani 1 1 d .
O3 O 1.26189(10) 0.36249(12) 0.82861(9) 0.0408(7) Uani 1 1 d .
O4 O 1.21793(11) 0.31328(11) 0.78279(11) 0.0434(7) Uani 1 1 d .
O5 O 0.90045(15) 0.44677(15) 0.95004(12) 0.0638(10) Uani 1 1 d .
O6 O 0.81604(14) 0.44964(14) 0.95154(11) 0.0590(9) Uani 1 1 d .
O7 O 0.74548(10) 0.32324(10) 0.78720(9) 0.0348(6) Uani 1 1 d .
O8 O 0.71293(10) 0.35373(13) 0.84807(10) 0.0453(7) Uani 1 1 d .
O9 O 0.70229(12) 0.27530(12) 0.69757(9) 0.0436(7) Uani 1 1 d .
O10 O 0.63752(11) 0.31163(12) 0.73327(8) 0.0419(7) Uani 1 1 d .
O11 O 0.54785(12) 0.43965(11) 0.64808(11) 0.0490(8) Uani 1 1 d .
O12 O 0.53170(12) 0.42735(11) 0.57732(11) 0.0477(8) Uani 1 1 d .
O13 O 0.58783(10) 0.36476(10) 0.82305(10) 0.0394(7) Uani 1 1 d .
O14 O 0.52935(10) 0.42313(10) 0.83603(11) 0.0408(7) Uani 1 1 d .
O15 O 0.67292(13) 0.41038(12) 0.77002(12) 0.0532(8) Uani 1 1 d .
O1W O 1.0000 0.5000 1.0000 0.122(4) Uani 1 4 d SU
O2W O 0.5000 0.5000 0.9075(2) 0.0646(19) Uani 1 4 d S
H2W H 0.4819 0.4755 0.9168 0.097 Uiso 0.50 1 d PR
O3W O 0.5000 0.5000 0.5000 0.101(5) Uani 1 8 d S
C1 C 1.1248(2) 0.43046(19) 0.93465(17) 0.0546(12) Uani 1 1 d .
C2 C 1.12465(17) 0.40117(18) 0.89180(15) 0.0454(10) Uani 1 1 d .
C3 C 1.17048(15) 0.38770(17) 0.87325(14) 0.0392(9) Uani 1 1 d .
H3 H 1.2008 0.3970 0.8867 0.047 Uiso 1 1 calc R
C4 C 1.17129(14) 0.36008(16) 0.83412(13) 0.0360(9) Uani 1 1 d .
C5 C 1.12597(15) 0.34641(17) 0.81378(14) 0.0399(9) Uani 1 1 d .
H5 H 1.1270 0.3270 0.7883 0.048 Uiso 1 1 calc R
C6 C 1.07922(16) 0.36105(19) 0.83074(16) 0.0479(11) Uani 1 1 d .
C7 C 1.07903(17) 0.3879(2) 0.87072(16) 0.0505(11) Uani 1 1 d .
H7 H 1.0482 0.3970 0.8834 0.061 Uiso 1 1 calc R
C8 C 1.22125(14) 0.34440(14) 0.81411(13) 0.0313(8) Uani 1 1 d .
C9 C 1.03051(18) 0.3465(2) 0.80806(17) 0.0587(13) Uani 1 1 d .
C10 C 1.0307(2) 0.3249(4) 0.7662(2) 0.108(3) Uani 1 1 d .
H10 H 1.0610 0.3207 0.7509 0.130 Uiso 1 1 calc R
C11 C 0.9856(3) 0.3099(5) 0.7478(2) 0.131(4) Uani 1 1 d .
H11 H 0.9854 0.2929 0.7210 0.158 Uiso 1 1 calc R
C12 C 0.9405(2) 0.3202(4) 0.7693(2) 0.105(3) Uani 1 1 d .
H12 H 0.9095 0.3111 0.7568 0.126 Uiso 1 1 calc R
C13 C 0.94216(16) 0.3442(2) 0.80958(17) 0.0543(13) Uani 1 1 d .
C14 C 0.89446(15) 0.35820(17) 0.83410(14) 0.0401(9) Uani 1 1 d .
C15 C 0.84701(14) 0.34388(16) 0.81861(14) 0.0360(8) Uani 1 1 d .
H15 H 0.8446 0.3246 0.7931 0.043 Uiso 1 1 calc R
C16 C 0.80274(14) 0.35807(14) 0.84095(13) 0.0313(8) Uani 1 1 d .
C17 C 0.80693(15) 0.38728(15) 0.87879(13) 0.0341(8) Uani 1 1 d .
H17 H 0.7777 0.3968 0.8938 0.041 Uiso 1 1 calc R
C18 C 0.85419(15) 0.40244(15) 0.89456(13) 0.0351(8) Uani 1 1 d .
C19 C 0.89766(15) 0.38779(17) 0.87251(15) 0.0423(10) Uani 1 1 d .
H19 H 0.9293 0.3975 0.8831 0.051 Uiso 1 1 calc R
C20 C 0.85741(19) 0.43501(16) 0.93547(15) 0.0454(10) Uani 1 1 d .
C21 C 0.75091(14) 0.34339(14) 0.82433(13) 0.0310(8) Uani 1 1 d .
C22 C 0.66019(15) 0.29716(14) 0.69896(12) 0.0315(8) Uani 1 1 d .
C23 C 0.63462(15) 0.30946(14) 0.65613(12) 0.0315(8) Uani 1 1 d .
C24 C 0.64264(16) 0.27996(15) 0.61851(12) 0.0372(9) Uani 1 1 d .
H24 H 0.6634 0.2514 0.6199 0.045 Uiso 1 1 calc R
C25 C 0.61952(16) 0.29326(15) 0.57888(12) 0.0357(9) Uani 1 1 d .
C26 C 0.59007(16) 0.33718(15) 0.57682(12) 0.0370(9) Uani 1 1 d .
H26 H 0.5752 0.3467 0.5504 0.044 Uiso 1 1 calc R
C27 C 0.58267(15) 0.36711(14) 0.61435(12) 0.0320(8) Uani 1 1 d .
C28 C 0.60472(14) 0.35276(15) 0.65353(12) 0.0321(8) Uani 1 1 d .
H28 H 0.5995 0.3724 0.6785 0.039 Uiso 1 1 calc R
C29 C 0.55178(15) 0.41546(15) 0.61293(14) 0.0365(9) Uani 1 1 d .
C30 C 0.62760(17) 0.26248(16) 0.53810(13) 0.0394(9) Uani 1 1 d .
C31 C 0.6415(2) 0.21163(17) 0.53914(14) 0.0549(13) Uani 1 1 d .
H31 H 0.6461 0.1950 0.5658 0.066 Uiso 1 1 calc R
C32 C 0.6485(4) 0.1862(2) 0.5000 0.060(2) Uani 1 2 d S
H32 H 0.6577 0.1521 0.5000 0.072 Uiso 1 2 calc SR
C33 C 0.56829(14) 0.40715(14) 0.81682(15) 0.0372(9) Uani 1 1 d .
H33 H 0.5837 0.4285 0.7964 0.045 Uiso 1 1 calc R
C34 C 0.69094(19) 0.41841(18) 0.73365(19) 0.0539(12) Uani 1 1 d .
H34 H 0.7099 0.3927 0.7207 0.065 Uiso 1 1 calc R
C35 C 0.6553(3) 0.5026(3) 0.7303(3) 0.103(3) Uani 1 1 d .
H35A H 0.6405 0.5223 0.7070 0.154 Uiso 1 1 calc R
H35B H 0.6769 0.5240 0.7478 0.154 Uiso 1 1 calc R
H35C H 0.6288 0.4888 0.7483 0.154 Uiso 1 1 calc R
C36 C 0.7051(4) 0.4680(4) 0.6678(3) 0.129(4) Uani 1 1 d .
H36A H 0.7280 0.4964 0.6674 0.193 Uiso 1 1 calc R
H36B H 0.6776 0.4742 0.6478 0.193 Uiso 1 1 calc R
H36C H 0.7229 0.4378 0.6590 0.193 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 Mn1 O1 90.2(2) . 10_557
O1 Mn1 O6 84.39(17) . 2_765
O1 Mn1 O6 151.33(17) 10_557 2_765
O1 Mn1 O6 151.33(17) . 9_767
O1 Mn1 O6 84.39(17) 10_557 9_767
O6 Mn1 O6 87.0(2) 2_765 9_767
O1 Mn1 Cl1 106.26(15) . .
O1 Mn1 Cl1 106.26(15) 10_557 .
O6 Mn1 Cl1 102.28(13) 2_765 .
O6 Mn1 Cl1 102.28(13) 9_767 .
O1 Mn1 Mn2 72.11(12) . .
O1 Mn1 Mn2 72.11(12) 10_557 .
O6 Mn1 Mn2 79.45(10) 2_765 .
O6 Mn1 Mn2 79.45(10) 9_767 .
Cl1 Mn1 Mn2 177.57(12) . .
O1W Mn2 O2 95.71(13) . .
O1W Mn2 O2 95.71(13) . 10_557
O2 Mn2 O2 88.4(3) . 10_557
O1W Mn2 O5 108.53(11) . 9_767
O2 Mn2 O5 155.52(18) . 9_767
O2 Mn2 O5 85.92(18) 10_557 9_767
O1W Mn2 O5 108.53(11) . 2_765
O2 Mn2 O5 85.92(18) . 2_765
O2 Mn2 O5 155.52(18) 10_557 2_765
O5 Mn2 O5 89.5(2) 9_767 2_765
O1W Mn2 Mn1 175.40(5) . .
O2 Mn2 Mn1 81.02(13) . .
O2 Mn2 Mn1 81.02(13) 10_557 .
O5 Mn2 Mn1 74.58(11) 9_767 .
O5 Mn2 Mn1 74.58(11) 2_765 .
O10 Mn3 O13 104.42(12) . .
O10 Mn3 O3 97.41(12) . 3_645
O13 Mn3 O3 89.55(11) . 3_645
O10 Mn3 O8 150.75(11) . .
O13 Mn3 O8 102.62(12) . .
O3 Mn3 O8 93.74(13) 3_645 .
O10 Mn3 O15 86.36(13) . .
O13 Mn3 O15 86.72(11) . .
O3 Mn3 O15 175.26(12) 3_645 .
O8 Mn3 O15 84.24(14) . .
O10 Mn3 O7 94.43(10) . .
O13 Mn3 O7 157.03(11) . .
O3 Mn3 O7 101.07(11) 3_645 .
O8 Mn3 O7 56.81(10) . .
O15 Mn3 O7 81.43(11) . .
O4 Mn4 O4 180.00(17) 15_566 3_645
O4 Mn4 O9 90.85(13) 15_566 13_656
O4 Mn4 O9 89.15(13) 3_645 13_656
O4 Mn4 O9 89.15(13) 15_566 .
O4 Mn4 O9 90.85(13) 3_645 .
O9 Mn4 O9 180.000(1) 13_656 .
O4 Mn4 O7 86.42(11) 15_566 .
O4 Mn4 O7 93.58(11) 3_645 .
O9 Mn4 O7 85.47(11) 13_656 .
O9 Mn4 O7 94.53(11) . .
O4 Mn4 O7 93.58(11) 15_566 13_656
O4 Mn4 O7 86.42(11) 3_645 13_656
O9 Mn4 O7 94.53(11) 13_656 13_656
O9 Mn4 O7 85.47(11) . 13_656
O7 Mn4 O7 180.000(1) . 13_656
O11 Mn5 O11 85.77(5) 2_665 3_655
O11 Mn5 O11 85.77(5) 2_665 4_565
O11 Mn5 O11 148.5(2) 3_655 4_565
O11 Mn5 O11 148.5(2) 2_665 .
O11 Mn5 O11 85.77(5) 3_655 .
O11 Mn5 O11 85.77(5) 4_565 .
O11 Mn5 Cl2 105.76(10) 2_665 .
O11 Mn5 Cl2 105.76(10) 3_655 .
O11 Mn5 Cl2 105.76(10) 4_565 .
O11 Mn5 Cl2 105.76(10) . .
O11 Mn5 Mn6 74.24(10) 2_665 .
O11 Mn5 Mn6 74.24(10) 3_655 .
O11 Mn5 Mn6 74.24(10) 4_565 .
O11 Mn5 Mn6 74.24(10) . .
Cl2 Mn5 Mn6 180.0 . .
O3W Mn6 O12 102.02(9) . 2_665
O3W Mn6 O12 102.02(9) . 3_655
O12 Mn6 O12 87.51(4) 2_665 3_655
O3W Mn6 O12 102.02(9) . .
O12 Mn6 O12 155.95(19) 2_665 .
O12 Mn6 O12 87.51(4) 3_655 .
O3W Mn6 O12 102.02(9) . 4_565
O12 Mn6 O12 87.51(4) 2_665 4_565
O12 Mn6 O12 155.95(19) 3_655 4_565
O12 Mn6 O12 87.51(4) . 4_565
O3W Mn6 Mn5 180.0 . .
O12 Mn6 Mn5 77.98(9) 2_665 .
O12 Mn6 Mn5 77.98(9) 3_655 .
O12 Mn6 Mn5 77.98(9) . .
O12 Mn6 Mn5 77.98(9) 4_565 .
O14 Mn7 O14 89.973(5) 3_655 2_665
O14 Mn7 O14 177.50(19) 3_655 4_565
O14 Mn7 O14 89.973(5) 2_665 4_565
O14 Mn7 O14 89.973(5) 3_655 .
O14 Mn7 O14 177.50(19) 2_665 .
O14 Mn7 O14 89.973(5) 4_565 .
O14 Mn7 O2W 88.75(9) 3_655 .
O14 Mn7 O2W 88.75(9) 2_665 .
O14 Mn7 O2W 88.75(9) 4_565 .
O14 Mn7 O2W 88.75(9) . .
O14 Mn7 Cl2 91.25(9) 3_655 .
O14 Mn7 Cl2 91.25(9) 2_665 .
O14 Mn7 Cl2 91.25(9) 4_565 .
O14 Mn7 Cl2 91.25(9) . .
O2W Mn7 Cl2 180.000(1) . .
C9 N1 C13 120.0(4) . .
C30 N2 C30 118.9(5) 10_556 .
C34 N3 C36 122.1(6) . .
C34 N3 C35 120.0(5) . .
C36 N3 C35 117.7(6) . .
Mn5 Cl2 Mn7 180.0 . .
C1 O1 Mn1 138.0(4) . .
C1 O2 Mn2 123.1(4) . .
C8 O3 Mn3 120.0(2) . 4_665
C8 O4 Mn4 147.2(3) . 4_665
C20 O5 Mn2 133.4(4) . 9_767
C20 O6 Mn1 127.1(3) . 9_767
C21 O7 Mn4 144.3(2) . .
C21 O7 Mn3 87.0(2) . .
Mn4 O7 Mn3 102.10(11) . .
C21 O8 Mn3 94.8(2) . .
C22 O9 Mn4 129.7(2) . .
C22 O10 Mn3 138.1(3) . .
C29 O11 Mn5 131.8(3) . .
C29 O12 Mn6 124.9(3) . .
C33 O13 Mn3 130.4(3) . .
C33 O14 Mn7 126.5(3) . .
C34 O15 Mn3 124.8(3) . .
Mn2 O1W Mn2 180.0 . 9_767
Mn7 O2W H2W 109.5 . .
Mn6 O3W Mn6 180.0 9_666 .
O1 C1 O2 124.6(5) . .
O1 C1 C2 117.8(4) . .
O2 C1 C2 117.5(5) . .
C3 C2 C7 119.7(4) . .
C3 C2 C1 118.8(4) . .
C7 C2 C1 121.5(4) . .
C2 C3 C4 119.8(4) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 120.1(4) . .
C5 C4 C8 119.8(3) . .
C3 C4 C8 120.1(3) . .
C6 C5 C4 121.5(4) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 117.7(4) . .
C5 C6 C9 120.9(4) . .
C7 C6 C9 121.4(4) . .
C2 C7 C6 121.1(4) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
O3 C8 O4 125.0(3) . .
O3 C8 C4 119.9(3) . .
O4 C8 C4 115.1(3) . .
N1 C9 C10 120.9(5) . .
N1 C9 C6 117.7(4) . .
C10 C9 C6 121.4(4) . .
C11 C10 C9 119.3(5) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C12 119.6(6) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 118.8(6) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
N1 C13 C12 121.2(4) . .
N1 C13 C14 117.1(4) . .
C12 C13 C14 121.7(4) . .
C15 C14 C19 119.1(4) . .
C15 C14 C13 121.0(4) . .
C19 C14 C13 119.8(4) . .
C14 C15 C16 120.7(4) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C17 C16 C15 119.0(4) . .
C17 C16 C21 119.5(3) . .
C15 C16 C21 121.5(3) . .
C16 C17 C18 121.1(4) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 119.5(4) . .
C19 C18 C20 120.8(4) . .
C17 C18 C20 119.7(4) . .
C18 C19 C14 120.6(4) . .
C18 C19 H19 119.7 . .
C14 C19 H19 119.7 . .
O6 C20 O5 124.7(4) . .
O6 C20 C18 116.5(4) . .
O5 C20 C18 118.7(4) . .
O7 C21 O8 121.1(3) . .
O7 C21 C16 120.9(3) . .
O8 C21 C16 118.0(3) . .
O9 C22 O10 125.9(3) . .
O9 C22 C23 117.8(3) . .
O10 C22 C23 116.3(3) . .
C28 C23 C24 119.6(3) . .
C28 C23 C22 118.7(3) . .
C24 C23 C22 121.6(3) . .
C25 C24 C23 120.2(3) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 C24 119.3(3) . .
C26 C25 C30 119.3(3) . .
C24 C25 C30 121.3(3) . .
C25 C26 C27 120.4(3) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 119.6(3) . .
C28 C27 C29 118.8(3) . .
C26 C27 C29 121.6(3) . .
C27 C28 C23 120.8(3) . .
C27 C28 H28 119.6 . .
C23 C28 H28 119.6 . .
O12 C29 O11 125.6(4) . .
O12 C29 C27 117.7(4) . .
O11 C29 C27 116.7(4) . .
N2 C30 C31 121.9(4) . .
N2 C30 C25 115.5(3) . .
C31 C30 C25 122.7(3) . .
C32 C31 C30 118.9(4) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C31 C32 C31 119.6(6) 10_556 .
C31 C32 H32 120.2 10_556 .
C31 C32 H32 120.2 . .
O13 C33 O14 124.6(4) . .
O13 C33 H33 117.7 . .
O14 C33 H33 117.7 . .
O15 C34 N3 124.3(5) . .
O15 C34 H34 117.9 . .
N3 C34 H34 117.9 . .
N3 C35 H35A 109.5 . .
N3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N3 C36 H36A 109.5 . .
N3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.136(4) .
Mn1 O1 2.136(4) 10_557
Mn1 O6 2.146(3) 2_765
Mn1 O6 2.146(3) 9_767
Mn1 Cl1 2.376(3) .
Mn1 Mn2 3.1896(16) .
Mn2 O1W 1.9462(11) .
Mn2 O2 2.157(4) .
Mn2 O2 2.157(4) 10_557
Mn2 O5 2.164(3) 9_767
Mn2 O5 2.164(3) 2_765
Mn3 O10 2.096(3) .
Mn3 O13 2.130(3) .
Mn3 O3 2.146(3) 3_645
Mn3 O8 2.216(3) .
Mn3 O15 2.255(3) .
Mn3 O7 2.388(3) .
Mn4 O4 2.118(3) 15_566
Mn4 O4 2.118(3) 3_645
Mn4 O9 2.138(3) 13_656
Mn4 O9 2.138(3) .
Mn4 O7 2.239(3) .
Mn4 O7 2.239(3) 13_656
Mn5 O11 2.106(3) 2_665
Mn5 O11 2.106(3) 3_655
Mn5 O11 2.106(3) 4_565
Mn5 O11 2.106(3) .
Mn5 Cl2 2.417(3) .
Mn5 Mn6 3.1724(18) .
Mn6 O3W 1.9120(12) .
Mn6 O12 2.133(3) 2_665
Mn6 O12 2.133(3) 3_655
Mn6 O12 2.133(3) .
Mn6 O12 2.133(3) 4_565
Mn7 O14 2.166(3) 3_655
Mn7 O14 2.166(3) 2_665
Mn7 O14 2.166(3) 4_565
Mn7 O14 2.166(3) .
Mn7 O2W 2.224(8) .
Mn7 Cl2 2.692(3) .
N1 C9 1.330(6) .
N1 C13 1.356(6) .
N2 C30 1.348(4) 10_556
N2 C30 1.348(4) .
N3 C34 1.322(6) .
N3 C36 1.446(9) .
N3 C35 1.458(9) .
O1 C1 1.235(7) .
O2 C1 1.253(6) .
O3 C8 1.251(5) .
O3 Mn3 2.146(3) 4_665
O4 C8 1.261(5) .
O4 Mn4 2.118(3) 4_665
O5 C20 1.255(6) .
O5 Mn2 2.164(3) 9_767
O6 C20 1.254(6) .
O6 Mn1 2.146(3) 9_767
O7 C21 1.258(5) .
O8 C21 1.263(5) .
O9 C22 1.249(5) .
O10 C22 1.262(5) .
O11 C29 1.250(5) .
O12 C29 1.247(5) .
O13 C33 1.243(5) .
O14 C33 1.253(5) .
O15 C34 1.224(6) .
O1W Mn2 1.9462(11) 9_767
O2W H2W 0.8500 .
O3W Mn6 1.9120(12) 9_666
C1 C2 1.516(6) .
C2 C3 1.379(6) .
C2 C7 1.406(7) .
C3 C4 1.397(6) .
C3 H3 0.9300 .
C4 C5 1.392(6) .
C4 C8 1.507(5) .
C5 C6 1.389(6) .
C5 H5 0.9300 .
C6 C7 1.409(7) .
C6 C9 1.506(7) .
C7 H7 0.9300 .
C9 C10 1.398(8) .
C10 C11 1.369(9) .
C10 H10 0.9300 .
C11 C12 1.384(9) .
C11 H11 0.9300 .
C12 C13 1.382(8) .
C12 H12 0.9300 .
C13 C14 1.507(6) .
C14 C15 1.387(6) .
C14 C19 1.408(6) .
C15 C16 1.400(5) .
C15 H15 0.9300 .
C16 C17 1.390(6) .
C16 C21 1.505(5) .
C17 C18 1.392(5) .
C17 H17 0.9300 .
C18 C19 1.382(6) .
C18 C20 1.515(6) .
C19 H19 0.9300 .
C22 C23 1.504(5) .
C23 C28 1.387(5) .
C23 C24 1.400(5) .
C24 C25 1.397(5) .
C24 H24 0.9300 .
C25 C26 1.393(5) .
C25 C30 1.499(5) .
C26 C27 1.402(5) .
C26 H26 0.9300 .
C27 C28 1.380(5) .
C27 C29 1.511(5) .
C28 H28 0.9300 .
C30 C31 1.388(6) .
C31 C32 1.380(5) .
C31 H31 0.9300 .
C32 C31 1.380(5) 10_556
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
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 0.378 -0.338 -0.025 8222 2013 ' '
