#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:22:44 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557245.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_1557245
loop_
_publ_author_name
'Peralta, Ricardo A.'
'Huxley, Michael T.'
'Young, Rosemary J.'
'Linder-Patton, Oliver M'
'Evans, Jack D.'
'Doonan, Christian J.'
'Sumby, Christopher J.'
_publ_section_title
;
 MOF matrix isolation: cooperative conformational mobility enables
 reliable single crystal transformations.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              84
_journal_page_last               99
_journal_paper_doi               10.1039/d0fd00012d
_journal_volume                  225
_journal_year                    2021
_chemical_formula_sum            'C84 H84 Cl18 Mn3 N12 O12'
_chemical_formula_weight         2256.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.313(3)
_cell_length_b                   31.877(6)
_cell_length_c                   12.954(3)
_cell_measurement_reflns_used    92980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.867
_cell_measurement_theta_min      1.278
_cell_volume                     5078(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            92980
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         31.867
_diffrn_reflns_theta_min         1.278
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             2298
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
The structure contains solvent accessible voids that contain dichloromethane.
To account for the removed electron density, 7 dichloromethane molecules (42e)
per asymmetric unit were added to the formula. One dichloromethane was
located in the differrence map and refined giving a total of 8.
;
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         14475
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1909P)²+0.1109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2925
_refine_ls_wR_factor_ref         0.3127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8660
_reflns_number_total             14475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0fd00012d2.cif
_cod_data_source_block           MnMOF-1(DCM)
_cod_depositor_comments
'Adding full bibliography for 1557244--1557251.cif.'
_cod_original_cell_volume        5077.8(18)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1557245
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.532
_shelx_estimated_absorpt_t_max   0.915
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.5000 1.0000 0.0380(2) Uani 1 2 d S . P . .
Mn2 Mn 0.20491(5) 0.42827(2) 1.08992(4) 0.03725(18) Uani 1 1 d . . . . .
C1A C 0.2786(3) 0.34211(13) 0.2150(3) 0.0419(8) Uani 1 1 d . . . . .
H1A1 H 0.2204 0.3383 0.1603 0.050 Uiso 1 1 calc R U . . .
H1A2 H 0.2948 0.3144 0.2468 0.050 Uiso 1 1 calc R U . . .
N11A N 0.2422(3) 0.37023(11) 0.2917(2) 0.0449(8) Uani 1 1 d D . . . .
N12A N 0.1978(3) 0.40755(11) 0.2595(2) 0.0453(8) Uani 1 1 d D . . . .
C13A C 0.1697(4) 0.42710(14) 0.3453(3) 0.0474(9) Uani 1 1 d D . . . .
C14A C 0.1977(4) 0.40247(14) 0.4329(3) 0.0475(10) Uani 1 1 d D . . . .
C15A C 0.2448(4) 0.36659(15) 0.3955(3) 0.0503(10) Uani 1 1 d D . . . .
C16A C 0.1169(6) 0.4695(2) 0.3410(3) 0.078(2) Uani 1 1 d D . . . .
H16A H 0.0398 0.4667 0.3549 0.117 Uiso 1 1 calc R U . . .
H16B H 0.1238 0.4817 0.2721 0.117 Uiso 1 1 calc R U . . .
H16C H 0.1527 0.4878 0.3930 0.117 Uiso 1 1 calc R U . . .
C17A C 0.2860(5) 0.32840(19) 0.4516(4) 0.0701(16) Uani 1 1 d D . . . .
H17A H 0.2716 0.3036 0.4084 0.105 Uiso 1 1 calc R U . . .
H17B H 0.2490 0.3255 0.5164 0.105 Uiso 1 1 calc R U . . .
H17C H 0.3645 0.3311 0.4669 0.105 Uiso 1 1 calc R U . . .
N21A N 0.3778(3) 0.35871(10) 0.1686(2) 0.0398(7) Uani 1 1 d . . . . .
N22A N 0.3613(3) 0.39322(12) 0.1070(3) 0.0452(8) Uani 1 1 d . . . . .
C23A C 0.4616(3) 0.40550(15) 0.0850(4) 0.0500(10) Uani 1 1 d . . . . .
C24A C 0.5397(3) 0.37906(14) 0.1324(4) 0.0468(9) Uani 1 1 d . . . . .
C25A C 0.4831(3) 0.34935(13) 0.1867(3) 0.0415(8) Uani 1 1 d . . . . .
C26A C 0.5211(4) 0.31385(16) 0.2534(4) 0.0577(12) Uani 1 1 d . . . . .
H26A H 0.6008 0.3133 0.2581 0.087 Uiso 1 1 calc R U . . .
H26B H 0.4938 0.2874 0.2235 0.087 Uiso 1 1 calc R U . . .
H26C H 0.4940 0.3174 0.3227 0.087 Uiso 1 1 calc R U . . .
C27A C 0.4757(5) 0.4436(2) 0.0198(5) 0.0755(17) Uani 1 1 d . . . . .
H27A H 0.4140 0.4461 -0.0306 0.113 Uiso 1 1 calc R U . . .
H27B H 0.5432 0.4411 -0.0168 0.113 Uiso 1 1 calc R U . . .
H27C H 0.4794 0.4686 0.0640 0.113 Uiso 1 1 calc R U . . .
C31A C 0.1845(4) 0.41360(16) 0.5435(3) 0.0491(10) Uani 1 1 d . . . . .
C32A C 0.0895(4) 0.43052(18) 0.5759(3) 0.0590(13) Uani 1 1 d . . . . .
H32A H 0.0296 0.4347 0.5278 0.071 Uiso 1 1 calc R U . . .
C33A C 0.0808(4) 0.44154(17) 0.6783(3) 0.0559(12) Uani 1 1 d . . . . .
H33A H 0.0152 0.4536 0.6999 0.067 Uiso 1 1 calc R U . . .
C34A C 0.1669(4) 0.43513(15) 0.7498(3) 0.0486(10) Uani 1 1 d . . . . .
C35A C 0.2613(4) 0.41770(17) 0.7196(3) 0.0554(11) Uani 1 1 d . . . . .
H35A H 0.3193 0.4124 0.7691 0.066 Uiso 1 1 calc R U . . .
C36A C 0.2726(4) 0.40766(17) 0.6151(3) 0.0533(11) Uani 1 1 d . . . . .
H36A H 0.3395 0.3969 0.5930 0.064 Uiso 1 1 calc R U . . .
C37A C 0.1524(4) 0.44666(15) 0.8620(3) 0.0478(9) Uani 1 1 d . . . . .
O38A O 0.0804(3) 0.47228(12) 0.8795(2) 0.0651(10) Uani 1 1 d . . . . .
O39A O 0.2161(3) 0.42937(11) 0.9286(2) 0.0570(8) Uani 1 1 d . . . . .
C41A C 0.6596(3) 0.38386(15) 0.1280(4) 0.0527(11) Uani 1 1 d . . . . .
C42A C 0.7251(4) 0.35100(18) 0.0966(6) 0.0757(18) Uani 1 1 d . . . . .
H42A H 0.6941 0.3241 0.0836 0.091 Uiso 1 1 calc R U . . .
C43A C 0.8358(5) 0.35737(18) 0.0844(6) 0.083(2) Uani 1 1 d . . . . .
H43A H 0.8797 0.3352 0.0605 0.099 Uiso 1 1 calc R U . . .
C44A C 0.8815(3) 0.39650(16) 0.1074(4) 0.0525(10) Uani 1 1 d . . . . .
C45A C 0.8166(4) 0.42900(15) 0.1411(4) 0.0535(10) Uani 1 1 d . . . . .
H45A H 0.8473 0.4559 0.1552 0.064 Uiso 1 1 calc R U . . .
C46A C 0.7057(4) 0.42198(16) 0.1541(4) 0.0577(11) Uani 1 1 d . . . . .
H46A H 0.6623 0.4436 0.1811 0.069 Uiso 1 1 calc R U . . .
C47A C 0.9962(3) 0.40445(15) 0.0909(3) 0.0466(9) Uani 1 1 d . . . . .
O48A O 1.0631(2) 0.37459(11) 0.0770(3) 0.0560(8) Uani 1 1 d . . . . .
O49A O 1.0320(2) 0.44241(10) 0.0931(2) 0.0436(6) Uani 1 1 d . . . . .
C1B C 0.5865(9) 0.7500 1.4106(7) 0.082(3) Uani 0.428(6) 2 d S T P A 1
H1B1 H 0.5391 0.7500 1.4700 0.098 Uiso 0.428(6) 2 calc R U P A 1
H1B2 H 0.6639 0.7500 1.4354 0.098 Uiso 0.428(6) 2 calc R U P A 1
N11B N 0.5610(10) 0.7165(3) 1.3388(8) 0.066(3) Uani 0.428(6) 1 d D U P A 1
N12B N 0.6208(9) 0.7134(3) 1.2531(9) 0.070(3) Uani 0.428(6) 1 d D U P A 1
C13B C 0.5773(18) 0.6791(5) 1.2081(13) 0.080(6) Uani 0.428(6) 1 d D U P A 1
C14B C 0.4899(10) 0.6626(3) 1.2601(7) 0.061(3) Uani 0.428(6) 1 d D U P A 1
C15B C 0.4943(16) 0.6844(6) 1.3516(11) 0.058(5) Uani 0.428(6) 1 d D U P A 1
C16B C 0.6151(12) 0.6653(4) 1.1072(9) 0.072(4) Uani 0.428(6) 1 d D U P A 1
H16D H 0.5621 0.6738 1.0522 0.107 Uiso 0.428(6) 1 calc R U P A 1
H16E H 0.6228 0.6347 1.1070 0.107 Uiso 0.428(6) 1 calc R U P A 1
H16F H 0.6856 0.6783 1.0956 0.107 Uiso 0.428(6) 1 calc R U P A 1
C17B C 0.4119(16) 0.6834(7) 1.4304(12) 0.081(7) Uani 0.428(6) 1 d D U P A 1
H17D H 0.3575 0.7052 1.4154 0.122 Uiso 0.428(6) 1 calc R U P A 1
H17E H 0.4473 0.6883 1.4989 0.122 Uiso 0.428(6) 1 calc R U P A 1
H17F H 0.3763 0.6559 1.4294 0.122 Uiso 0.428(6) 1 calc R U P A 1
C21B C 0.4239(7) 0.6265(3) 1.2274(6) 0.047(2) Uani 0.428(6) 1 d D . P A 1
C22 C 0.3412(10) 0.6314(4) 1.1487(11) 0.063(3) Uani 0.428(6) 1 d . . P A 1
H22B H 0.3288 0.6580 1.1167 0.076 Uiso 0.428(6) 1 calc R U P A 1
C23B C 0.2789(16) 0.5973(4) 1.1190(14) 0.100(8) Uani 0.428(6) 1 d . . P A 1
H23B H 0.2237 0.6015 1.0661 0.120 Uiso 0.428(6) 1 calc R U P A 1
C24B C 0.289(3) 0.5602(11) 1.1572(18) 0.048(3) Uani 0.428(6) 1 d D . P A 1
C25B C 0.374(3) 0.5564(13) 1.228(4) 0.0579(19) Uani 0.428(6) 1 d D . P A 1
H25B H 0.3927 0.5288 1.2503 0.070 Uiso 0.428(6) 1 calc R U P A 1
C26B C 0.4325(14) 0.5883(3) 1.2709(15) 0.040(3) Uani 0.428(6) 1 d D . P A 1
H1 H 0.4793 0.5838 1.3305 0.048 Uiso 0.428(6) 1 calc R U P A 1
C27B C 0.2264(4) 0.52090(14) 1.1223(3) 0.0466(9) Uani 1 1 d . . . . .
O28B O 0.2717(3) 0.48578(10) 1.1352(2) 0.0541(8) Uani 1 1 d . . . . .
O29B O 0.1403(3) 0.52704(12) 1.0706(3) 0.0659(10) Uani 1 1 d . . . . .
N11C N 0.5029(10) 0.7154(3) 1.4034(9) 0.098(4) Uani 0.572(6) 1 d D U P A 2
N12C N 0.4237(10) 0.7123(3) 1.4735(9) 0.096(3) Uani 0.572(6) 1 d D U P A 2
C13C C 0.3613(11) 0.6805(5) 1.4407(11) 0.084(5) Uani 0.572(6) 1 d D U P A 2
C14C C 0.3982(10) 0.6630(3) 1.3506(9) 0.095(4) Uani 0.572(6) 1 d D U P A 2
C15C C 0.4883(15) 0.6869(5) 1.3276(11) 0.092(7) Uani 0.572(6) 1 d D U P A 2
C16C C 0.2669(12) 0.6678(6) 1.4999(13) 0.119(5) Uani 0.572(6) 1 d D U P A 2
H16G H 0.2575 0.6878 1.5562 0.179 Uiso 0.572(6) 1 calc R U P A 2
H16H H 0.2795 0.6397 1.5287 0.179 Uiso 0.572(6) 1 calc R U P A 2
H16I H 0.2011 0.6675 1.4539 0.179 Uiso 0.572(6) 1 calc R U P A 2
C17C C 0.5646(17) 0.6827(7) 1.2430(15) 0.107(7) Uani 0.572(6) 1 d D U P A 2
H17G H 0.6336 0.6710 1.2707 0.160 Uiso 0.572(6) 1 calc R U P A 2
H17H H 0.5775 0.7104 1.2131 0.160 Uiso 0.572(6) 1 calc R U P A 2
H17I H 0.5329 0.6641 1.1894 0.160 Uiso 0.572(6) 1 calc R U P A 2
C21C C 0.3522(8) 0.6262(3) 1.2917(7) 0.066(3) Uani 0.572(6) 1 d D . P A 2
C22C C 0.2540(13) 0.6269(4) 1.2455(12) 0.122(7) Uani 0.572(6) 1 d . . P A 2
H22C H 0.2138 0.6522 1.2491 0.146 Uiso 0.572(6) 1 calc R U P A 2
C23C C 0.2048(11) 0.5938(3) 1.1924(11) 0.081(3) Uani 0.572(6) 1 d . . P A 2
H23C H 0.1318 0.5951 1.1651 0.097 Uiso 0.572(6) 1 calc R U P A 2
C24C C 0.274(2) 0.5557(8) 1.1809(12) 0.048(3) Uani 0.572(6) 1 d D . P A 2
C25C C 0.373(3) 0.5533(10) 1.232(3) 0.0579(19) Uani 0.572(6) 1 d D . P A 2
H25C H 0.4154 0.5282 1.2332 0.070 Uiso 0.572(6) 1 calc R U P A 2
C26C C 0.4114(18) 0.5908(6) 1.2848(17) 0.105(9) Uani 0.572(6) 1 d D . P A 2
H2 H 0.4827 0.5905 1.3166 0.127 Uiso 0.572(6) 1 calc R U P A 2
C1C C 0.5865(9) 0.7500 1.4106(7) 0.082(3) Uani 0.572(6) 2 d S T P A 2
H1C1 H 0.6299 0.7500 1.4770 0.098 Uiso 0.572(6) 2 calc R U P A 2
H1C2 H 0.6350 0.7500 1.3519 0.098 Uiso 0.572(6) 2 calc R U P A 2
Cl62 Cl 0.57322(19) 0.49195(6) 1.36910(17) 0.0986(6) Uani 1 1 d . . . . .
C61 C 0.4657(7) 0.4512(3) 1.3703(6) 0.105(3) Uani 1 1 d . . . . .
H61A H 0.4041 0.4619 1.4089 0.126 Uiso 1 1 calc R U . . .
H61B H 0.4385 0.4455 1.2985 0.126 Uiso 1 1 calc R U . . .
Cl60 Cl 0.5099(2) 0.40737(7) 1.42367(17) 0.1036(6) Uani 1 1 d . . . . .
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
O38A Mn1 O38A 180.0 3_567 .
O38A Mn1 O29B 84.91(17) 3_567 .
O38A Mn1 O29B 95.09(17) . .
O38A Mn1 O29B 95.09(17) 3_567 3_567
O38A Mn1 O29B 84.91(17) . 3_567
O29B Mn1 O29B 180.0 . 3_567
O38A Mn1 O49A 91.23(12) 3_567 1_456
O38A Mn1 O49A 88.77(12) . 1_456
O29B Mn1 O49A 89.06(13) . 1_456
O29B Mn1 O49A 90.95(13) 3_567 1_456
O38A Mn1 O49A 88.77(12) 3_567 3_666
O38A Mn1 O49A 91.23(12) . 3_666
O29B Mn1 O49A 90.94(13) . 3_666
O29B Mn1 O49A 89.05(13) 3_567 3_666
O49A Mn1 O49A 180.0 1_456 3_666
O28B Mn2 O39A 102.75(14) . .
O28B Mn2 O49A 100.65(13) . 1_456
O39A Mn2 O49A 97.42(12) . 1_456
O28B Mn2 N22A 94.97(15) . 1_556
O39A Mn2 N22A 90.39(13) . 1_556
O49A Mn2 N22A 160.49(13) 1_456 1_556
O28B Mn2 N12A 90.99(13) . 1_556
O39A Mn2 N12A 164.20(14) . 1_556
O49A Mn2 N12A 87.51(12) 1_456 1_556
N22A Mn2 N12A 80.56(13) 1_556 1_556
O28B Mn2 O48A 155.01(13) . 1_456
O39A Mn2 O48A 91.54(14) . 1_456
O49A Mn2 O48A 56.69(11) 1_456 1_456
N22A Mn2 O48A 105.46(13) 1_556 1_456
N12A Mn2 O48A 78.60(13) 1_556 1_456
N11A C1A N21A 110.6(3) . .
N11A C1A H1A1 109.5 . .
N21A C1A H1A1 109.5 . .
N11A C1A H1A2 109.5 . .
N21A C1A H1A2 109.5 . .
H1A1 C1A H1A2 108.1 . .
C15A N11A N12A 111.6(3) . .
C15A N11A C1A 130.4(4) . .
N12A N11A C1A 118.0(3) . .
C13A N12A N11A 105.6(3) . .
C13A N12A Mn2 133.3(3) . 1_554
N11A N12A Mn2 120.6(2) . 1_554
N12A C13A C14A 110.4(4) . .
N12A C13A C16A 121.3(3) . .
C14A C13A C16A 128.3(4) . .
C15A C14A C13A 105.6(3) . .
C15A C14A C31A 127.0(4) . .
C13A C14A C31A 127.3(4) . .
N11A C15A C14A 106.9(4) . .
N11A C15A C17A 123.1(4) . .
C14A C15A C17A 130.0(4) . .
C13A C16A H16A 109.5 . .
C13A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C13A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C15A C17A H17A 109.5 . .
C15A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C15A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C25A N21A N22A 113.2(3) . .
C25A N21A C1A 131.2(3) . .
N22A N21A C1A 115.0(3) . .
C23A N22A N21A 104.4(3) . .
C23A N22A Mn2 129.3(3) . 1_554
N21A N22A Mn2 124.3(3) . 1_554
N22A C23A C24A 110.6(4) . .
N22A C23A C27A 119.6(4) . .
C24A C23A C27A 129.8(4) . .
C25A C24A C23A 106.4(4) . .
C25A C24A C41A 127.9(4) . .
C23A C24A C41A 125.7(4) . .
N21A C25A C24A 105.4(3) . .
N21A C25A C26A 123.0(4) . .
C24A C25A C26A 131.5(4) . .
C25A C26A H26A 109.5 . .
C25A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C25A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C23A C27A H27A 109.5 . .
C23A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C23A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C32A C31A C36A 119.5(4) . .
C32A C31A C14A 121.6(4) . .
C36A C31A C14A 118.9(4) . .
C31A C32A C33A 120.2(4) . .
C31A C32A H32A 119.9 . .
C33A C32A H32A 119.9 . .
C32A C33A C34A 120.7(4) . .
C32A C33A H33A 119.7 . .
C34A C33A H33A 119.7 . .
C35A C34A C33A 120.1(4) . .
C35A C34A C37A 121.1(4) . .
C33A C34A C37A 118.7(4) . .
C34A C35A C36A 119.8(4) . .
C34A C35A H35A 120.1 . .
C36A C35A H35A 120.1 . .
C31A C36A C35A 119.6(4) . .
C31A C36A H36A 120.2 . .
C35A C36A H36A 120.2 . .
O38A C37A O39A 126.1(4) . .
O38A C37A C34A 117.2(4) . .
O39A C37A C34A 116.7(4) . .
C37A O38A Mn1 142.2(3) . .
C37A O39A Mn2 128.1(3) . .
C46A C41A C42A 119.8(4) . .
C46A C41A C24A 118.6(4) . .
C42A C41A C24A 121.5(4) . .
C41A C42A C43A 120.4(5) . .
C41A C42A H42A 119.8 . .
C43A C42A H42A 119.8 . .
C44A C43A C42A 119.4(5) . .
C44A C43A H43A 120.3 . .
C42A C43A H43A 120.3 . .
C45A C44A C43A 120.1(4) . .
C45A C44A C47A 119.5(4) . .
C43A C44A C47A 120.4(4) . .
C44A C45A C46A 119.8(4) . .
C44A C45A H45A 120.1 . .
C46A C45A H45A 120.1 . .
C41A C46A C45A 120.2(4) . .
C41A C46A H46A 119.9 . .
C45A C46A H46A 119.9 . .
O48A C47A O49A 118.8(4) . .
O48A C47A C44A 121.7(4) . .
O49A C47A C44A 119.5(4) . .
C47A O48A Mn2 86.1(3) . 1_654
C47A O49A Mn2 98.0(3) . 1_654
C47A O49A Mn1 135.6(3) . 1_654
Mn2 O49A Mn1 107.89(12) 1_654 1_654
N11B C1B N11B 95.6(9) 4_575 .
N11B C1B H1B1 112.6 4_575 .
N11B C1B H1B1 112.6 . .
N11B C1B H1B2 112.6 4_575 .
N11B C1B H1B2 112.6 . .
H1B1 C1B H1B2 110.1 . .
C15B N11B N12B 114.0(10) . .
C15B N11B C1B 127.3(11) . .
N12B N11B C1B 118.0(10) . .
C13B N12B N11B 101.1(10) . .
N12B C13B C14B 113.4(11) . .
N12B C13B C16B 119.4(12) . .
C14B C13B C16B 126.9(12) . .
C15B C14B C13B 103.2(10) . .
C15B C14B C21B 130.3(9) . .
C13B C14B C21B 125.9(8) . .
N11B C15B C14B 106.3(11) . .
N11B C15B C17B 123.7(14) . .
C14B C15B C17B 126.0(12) . .
C13B C16B H16D 109.5 . .
C13B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C13B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C15B C17B H17D 109.5 . .
C15B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C15B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C26B C21B C22 116.3(10) . .
C26B C21B C14B 124.2(9) . .
C22 C21B C14B 119.4(9) . .
C23B C22 C21B 118.9(11) . .
C23B C22 H22B 120.5 . .
C21B C22 H22B 120.5 . .
C24B C23B C22 125.3(19) . .
C24B C23B H23B 117.4 . .
C22 C23B H23B 117.4 . .
C23B C24B C25B 114(4) . .
C23B C24B C27B 127(3) . .
C25B C24B C27B 119(2) . .
C26B C25B C24B 126(4) . .
C26B C25B H25B 117.0 . .
C24B C25B H25B 117.0 . .
C21B C26B C25B 119(3) . .
C21B C26B H1 120.6 . .
C25B C26B H1 120.6 . .
O29B C27B O28B 125.0(4) . .
O29B C27B C24C 118.3(11) . .
O28B C27B C24C 116.5(11) . .
O29B C27B C24B 115.9(14) . .
O28B C27B C24B 118.4(15) . .
C27B O28B Mn2 125.5(3) . .
C27B O29B Mn1 146.4(3) . .
C15C N11C N12C 111.3(10) . .
C15C N11C C1C 127.2(13) . .
N12C N11C C1C 121.2(9) . .
C13C N12C N11C 105.1(10) . .
N12C C13C C14C 111.5(11) . .
N12C C13C C16C 119.9(13) . .
C14C C13C C16C 128.6(12) . .
C15C C14C C13C 105.0(10) . .
C15C C14C C21C 127.3(10) . .
C13C C14C C21C 127.7(10) . .
N11C C15C C14C 107.0(12) . .
N11C C15C C17C 122.2(14) . .
C14C C15C C17C 130.6(13) . .
C13C C16C H16G 109.5 . .
C13C C16C H16H 109.5 . .
H16G C16C H16H 109.5 . .
C13C C16C H16I 109.5 . .
H16G C16C H16I 109.5 . .
H16H C16C H16I 109.5 . .
C15C C17C H17G 109.5 . .
C15C C17C H17H 109.5 . .
H17G C17C H17H 109.5 . .
C15C C17C H17I 109.5 . .
H17G C17C H17I 109.5 . .
H17H C17C H17I 109.5 . .
C22C C21C C26C 117.9(14) . .
C22C C21C C14C 122.2(10) . .
C26C C21C C14C 119.9(13) . .
C21C C22C C23C 125.5(12) . .
C21C C22C H22C 117.3 . .
C23C C22C H22C 117.3 . .
C22C C23C C24C 115.6(14) . .
C22C C23C H23C 122.2 . .
C24C C23C H23C 122.2 . .
C25C C24C C27B 123(2) . .
C25C C24C C23C 120(2) . .
C27B C24C C23C 117.1(18) . .
C24C C25C C26C 116(3) . .
C24C C25C H25C 121.8 . .
C26C C25C H25C 121.8 . .
C21C C26C C25C 124(2) . .
C21C C26C H2 117.9 . .
C25C C26C H2 117.9 . .
N11C C1C N11C 94.1(10) 4_575 .
N11C C1C H1C1 112.9 4_575 .
N11C C1C H1C1 112.9 . .
N11C C1C H1C2 112.9 4_575 .
N11C C1C H1C2 112.9 . .
H1C1 C1C H1C2 110.3 . .
Cl60 C61 Cl62 112.2(4) . .
Cl60 C61 H61A 109.2 . .
Cl62 C61 H61A 109.2 . .
Cl60 C61 H61B 109.2 . .
Cl62 C61 H61B 109.2 . .
H61A C61 H61B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O38A 2.088(3) 3_567
Mn1 O38A 2.088(3) .
Mn1 O29B 2.098(3) .
Mn1 O29B 2.098(3) 3_567
Mn1 O49A 2.221(3) 1_456
Mn1 O49A 2.221(3) 3_666
Mn2 O28B 2.082(3) .
Mn2 O39A 2.102(3) .
Mn2 O49A 2.179(3) 1_456
Mn2 N22A 2.227(3) 1_556
Mn2 N12A 2.299(3) 1_556
Mn2 O48A 2.445(3) 1_456
C1A N11A 1.427(5) .
C1A N21A 1.486(5) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
N11A C15A 1.348(5) .
N11A N12A 1.366(5) .
N12A C13A 1.335(5) .
N12A Mn2 2.299(3) 1_554
C13A C14A 1.409(5) .
C13A C16A 1.499(6) .
C14A C15A 1.381(6) .
C14A C31A 1.492(5) .
C15A C17A 1.494(6) .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
N21A C25A 1.339(5) .
N21A N22A 1.368(5) .
N22A C23A 1.340(5) .
N22A Mn2 2.227(3) 1_554
C23A C24A 1.397(6) .
C23A C27A 1.495(7) .
C24A C25A 1.388(6) .
C24A C41A 1.489(6) .
C25A C26A 1.485(6) .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C31A C32A 1.373(6) .
C31A C36A 1.404(6) .
C32A C33A 1.381(6) .
C32A H32A 0.9500 .
C33A C34A 1.387(6) .
C33A H33A 0.9500 .
C34A C35A 1.364(6) .
C34A C37A 1.518(5) .
C35A C36A 1.406(6) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C37A O38A 1.234(6) .
C37A O39A 1.263(5) .
C41A C46A 1.376(7) .
C41A C42A 1.394(7) .
C42A C43A 1.396(7) .
C42A H42A 0.9500 .
C43A C44A 1.394(7) .
C43A H43A 0.9500 .
C44A C45A 1.392(7) .
C44A C47A 1.462(6) .
C45A C46A 1.402(7) .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
C47A O48A 1.277(6) .
C47A O49A 1.287(5) .
O48A Mn2 2.445(3) 1_654
O49A Mn2 2.179(3) 1_654
O49A Mn1 2.221(3) 1_654
C1B N11B 1.439(11) 4_575
C1B N11B 1.439(11) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
N11B C15B 1.328(13) .
N11B N12B 1.367(13) .
N12B C13B 1.339(14) .
C13B C14B 1.400(16) .
C13B C16B 1.476(15) .
C14B C15B 1.373(14) .
C14B C21B 1.460(11) .
C15B C17B 1.476(17) .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C21B C26B 1.343(13) .
C21B C22 1.413(14) .
C22 C23B 1.374(18) .
C22 H22B 0.9500 .
C23B C24B 1.29(4) .
C23B H23B 0.9500 .
C24B C25B 1.358(18) .
C24B C27B 1.53(4) .
C25B C26B 1.35(2) .
C25B H25B 0.9500 .
C26B H1 0.9500 .
C27B O29B 1.241(5) .
C27B O28B 1.258(6) .
C27B C24C 1.45(3) .
N11C C15C 1.343(13) .
N11C N12C 1.370(13) .
N11C C1C 1.509(12) .
N12C C13C 1.330(13) .
C13C C14C 1.390(14) .
C13C C16C 1.482(15) .
C14C C15C 1.390(14) .
C14C C21C 1.495(12) .
C15C C17C 1.485(17) .
C16C H16G 0.9800 .
C16C H16H 0.9800 .
C16C H16I 0.9800 .
C17C H17G 0.9800 .
C17C H17H 0.9800 .
C17C H17I 0.9800 .
C21C C22C 1.322(15) .
C21C C26C 1.350(16) .
C22C C23C 1.382(18) .
C22C H22C 0.9500 .
C23C C24C 1.50(3) .
C23C H23C 0.9500 .
C24C C25C 1.364(15) .
C25C C26C 1.44(3) .
C25C H25C 0.9500 .
C26C H2 0.9500 .
C1C N11C 1.509(12) 4_575
C1C H1C1 0.9900 .
C1C H1C2 0.9900 .
Cl62 C61 1.855(9) .
C61 Cl60 1.640(10) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
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
N21A C1A N11A C15A -108.7(5) . .
N21A C1A N11A N12A 70.5(5) . .
C15A N11A N12A C13A -1.6(5) . .
C1A N11A N12A C13A 179.1(4) . .
C15A N11A N12A Mn2 170.6(3) . 1_554
C1A N11A N12A Mn2 -8.8(5) . 1_554
N11A N12A C13A C14A 0.9(5) . .
Mn2 N12A C13A C14A -169.8(3) 1_554 .
N11A N12A C13A C16A -179.6(5) . .
Mn2 N12A C13A C16A 9.7(8) 1_554 .
N12A C13A C14A C15A 0.0(6) . .
C16A C13A C14A C15A -179.5(6) . .
N12A C13A C14A C31A 177.3(5) . .
C16A C13A C14A C31A -2.2(9) . .
N12A N11A C15A C14A 1.6(5) . .
C1A N11A C15A C14A -179.2(4) . .
N12A N11A C15A C17A 178.1(5) . .
C1A N11A C15A C17A -2.7(8) . .
C13A C14A C15A N11A -0.9(6) . .
C31A C14A C15A N11A -178.2(5) . .
C13A C14A C15A C17A -177.1(6) . .
C31A C14A C15A C17A 5.6(9) . .
N11A C1A N21A C25A 100.0(5) . .
N11A C1A N21A N22A -70.0(4) . .
C25A N21A N22A C23A 0.7(5) . .
C1A N21A N22A C23A 172.5(4) . .
C25A N21A N22A Mn2 -164.3(3) . 1_554
C1A N21A N22A Mn2 7.5(4) . 1_554
N21A N22A C23A C24A -0.1(5) . .
Mn2 N22A C23A C24A 163.9(3) 1_554 .
N21A N22A C23A C27A -178.6(5) . .
Mn2 N22A C23A C27A -14.7(7) 1_554 .
N22A C23A C24A C25A -0.5(6) . .
C27A C23A C24A C25A 177.9(6) . .
N22A C23A C24A C41A -177.9(4) . .
C27A C23A C24A C41A 0.4(9) . .
N22A N21A C25A C24A -1.0(5) . .
C1A N21A C25A C24A -171.2(4) . .
N22A N21A C25A C26A 178.6(4) . .
C1A N21A C25A C26A 8.4(7) . .
C23A C24A C25A N21A 0.9(5) . .
C41A C24A C25A N21A 178.2(4) . .
C23A C24A C25A C26A -178.6(5) . .
C41A C24A C25A C26A -1.3(8) . .
C15A C14A C31A C32A -136.9(6) . .
C13A C14A C31A C32A 46.4(8) . .
C15A C14A C31A C36A 45.0(8) . .
C13A C14A C31A C36A -131.8(5) . .
C36A C31A C32A C33A -0.1(8) . .
C14A C31A C32A C33A -178.2(5) . .
C31A C32A C33A C34A -1.0(9) . .
C32A C33A C34A C35A -0.1(8) . .
C32A C33A C34A C37A -178.4(5) . .
C33A C34A C35A C36A 2.3(8) . .
C37A C34A C35A C36A -179.5(5) . .
C32A C31A C36A C35A 2.3(8) . .
C14A C31A C36A C35A -179.6(5) . .
C34A C35A C36A C31A -3.4(8) . .
C35A C34A C37A O38A 160.2(5) . .
C33A C34A C37A O38A -21.6(7) . .
C35A C34A C37A O39A -19.1(7) . .
C33A C34A C37A O39A 159.1(5) . .
O39A C37A O38A Mn1 -8.1(10) . .
C34A C37A O38A Mn1 172.7(4) . .
O38A C37A O39A Mn2 12.9(8) . .
C34A C37A O39A Mn2 -167.9(3) . .
C25A C24A C41A C46A -124.7(6) . .
C23A C24A C41A C46A 52.1(7) . .
C25A C24A C41A C42A 56.3(8) . .
C23A C24A C41A C42A -126.9(6) . .
C46A C41A C42A C43A -4.7(10) . .
C24A C41A C42A C43A 174.3(6) . .
C41A C42A C43A C44A 2.4(12) . .
C42A C43A C44A C45A -0.8(10) . .
C42A C43A C44A C47A -177.4(6) . .
C43A C44A C45A C46A 1.5(9) . .
C47A C44A C45A C46A 178.1(5) . .
C42A C41A C46A C45A 5.4(9) . .
C24A C41A C46A C45A -173.6(5) . .
C44A C45A C46A C41A -3.8(8) . .
C45A C44A C47A O48A 168.1(5) . .
C43A C44A C47A O48A -15.4(8) . .
C45A C44A C47A O49A -10.0(7) . .
C43A C44A C47A O49A 166.5(5) . .
O49A C47A O48A Mn2 6.4(4) . 1_654
C44A C47A O48A Mn2 -171.7(4) . 1_654
O48A C47A O49A Mn2 -7.3(4) . 1_654
C44A C47A O49A Mn2 170.9(4) . 1_654
O48A C47A O49A Mn1 118.6(4) . 1_654
C44A C47A O49A Mn1 -63.2(5) . 1_654
N11B C1B N11B C15B -127.0(15) 4_575 .
N11B C1B N11B N12B 62.4(14) 4_575 .
C15B N11B N12B C13B 6.4(19) . .
C1B N11B N12B C13B 178.2(13) . .
N11B N12B C13B C14B 3.1(19) . .
N11B N12B C13B C16B 176.6(17) . .
N12B C13B C14B C15B -11(2) . .
C16B C13B C14B C15B 176(2) . .
N12B C13B C14B C21B 177.5(14) . .
C16B C13B C14B C21B 5(3) . .
N12B N11B C15B C14B -13(2) . .
C1B N11B C15B C14B 175.8(11) . .
N12B N11B C15B C17B -171.9(18) . .
C1B N11B C15B C17B 17(3) . .
C13B C14B C15B N11B 14(2) . .
C21B C14B C15B N11B -175.1(12) . .
C13B C14B C15B C17B 172(2) . .
C21B C14B C15B C17B -17(3) . .
C15B C14B C21B C26B -65(2) . .
C13B C14B C21B C26B 104.4(18) . .
C15B C14B C21B C22 111.4(19) . .
C13B C14B C21B C22 -79.0(17) . .
C26B C21B C22 C23B -3(2) . .
C14B C21B C22 C23B -179.5(14) . .
C21B C22 C23B C24B 0(3) . .
C22 C23B C24B C25B -3(4) . .
C22 C23B C24B C27B -176(2) . .
C23B C24B C25B C26B 10(6) . .
C27B C24B C25B C26B -176(3) . .
C22 C21B C26B C25B 9(3) . .
C14B C21B C26B C25B -174(2) . .
C24B C25B C26B C21B -14(6) . .
C23B C24B C27B O29B -19(3) . .
C25B C24B C27B O29B 169(3) . .
C23B C24B C27B O28B 152(2) . .
C25B C24B C27B O28B -21(3) . .
O29B C27B O28B Mn2 -8.3(7) . .
C24C C27B O28B Mn2 165.4(7) . .
C24B C27B O28B Mn2 -177.9(9) . .
O28B C27B O29B Mn1 16.3(10) . .
C24C C27B O29B Mn1 -157.3(7) . .
C24B C27B O29B Mn1 -173.8(10) . .
C15C N11C N12C C13C 1.7(12) . .
C1C N11C N12C C13C 176.2(10) . .
N11C N12C C13C C14C -0.3(13) . .
N11C N12C C13C C16C 179.1(13) . .
N12C C13C C14C C15C -1.0(17) . .
C16C C13C C14C C15C 179.6(16) . .
N12C C13C C14C C21C 178.3(11) . .
C16C C13C C14C C21C -1(2) . .
N12C N11C C15C C14C -2.3(16) . .
C1C N11C C15C C14C -176.4(10) . .
N12C N11C C15C C17C -178.5(16) . .
C1C N11C C15C C17C 7(2) . .
C13C C14C C15C N11C 2.0(17) . .
C21C C14C C15C N11C -177.3(11) . .
C13C C14C C15C C17C 178(2) . .
C21C C14C C15C C17C -2(3) . .
C15C C14C C21C C22C -115.9(17) . .
C13C C14C C21C C22C 65.0(17) . .
C15C C14C C21C C26C 64.4(19) . .
C13C C14C C21C C26C -114.7(17) . .
C26C C21C C22C C23C 2(2) . .
C14C C21C C22C C23C -177.9(14) . .
C21C C22C C23C C24C -5(2) . .
O29B C27B C24C C25C -174(2) . .
O28B C27B C24C C25C 12(2) . .
O29B C27B C24C C23C 12.3(12) . .
O28B C27B C24C C23C -161.8(8) . .
C22C C23C C24C C25C 8(3) . .
C22C C23C C24C C27B -177.7(12) . .
C27B C24C C25C C26C 178.4(18) . .
C23C C24C C25C C26C -8(4) . .
C22C C21C C26C C25C -1(3) . .
C14C C21C C26C C25C 178(2) . .
C24C C25C C26C C21C 5(4) . .
C15C N11C C1C N11C 115.5(13) . 4_575
N12C N11C C1C N11C -58.1(11) . 4_575
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 -0.054 0.250 0.341 749 296 ' '
2 0.048 0.750 0.294 749 297 ' '
