#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:22:44 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557250.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_1557250
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            'C97.5 H111 Mn3 N12 O19.5'
_chemical_formula_weight         1927.80
_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                 92.10(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.307(3)
_cell_length_b                   31.637(6)
_cell_length_c                   13.006(3)
_cell_measurement_reflns_used    92993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.717
_cell_measurement_theta_min      1.567
_cell_volume                     5061(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 0.974
_diffrn_measured_fraction_theta_max 0.819
_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  0.0939
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            92993
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         31.717
_diffrn_reflns_theta_min         1.567
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       plate
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The structure contains solvent accessible voids that contain acetone. 
To account for the removed electron density, 7.5 acetone molecules (32e)
per asymmetric unit were added to the formula.
;
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         14274
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1364P)²+0.0709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9235
_reflns_number_total             14274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0fd00012d2.cif
_cod_data_source_block           MnMOF-1(acetone)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557244--1557251.cif.
;
_cod_original_cell_volume        5060.6(18)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C97.50 H111 Mn3 N12 O19.50'
_cod_database_code               1557250
_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.
;
_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 0.03222(15) Uani 1 2 d S . P . .
Mn2 Mn 0.20606(3) 0.42689(2) 1.08626(3) 0.02897(12) Uani 1 1 d . . . . .
C1A C 0.2788(2) 0.34048(9) 0.21400(19) 0.0344(6) Uani 1 1 d . . . . .
H1A1 H 0.2208 0.3360 0.1604 0.041 Uiso 1 1 calc R U . . .
H1A2 H 0.2958 0.3129 0.2467 0.041 Uiso 1 1 calc R U . . .
N11A N 0.24122(19) 0.36962(8) 0.29054(15) 0.0348(5) Uani 1 1 d D . . . .
N12A N 0.19403(19) 0.40659(7) 0.25751(15) 0.0352(5) Uani 1 1 d D . . . .
C13A C 0.1698(2) 0.42767(9) 0.34232(18) 0.0381(6) Uani 1 1 d D . . . .
C14A C 0.2008(2) 0.40396(10) 0.43070(18) 0.0396(6) Uani 1 1 d D . . . .
C15A C 0.2469(2) 0.36731(10) 0.39489(18) 0.0400(6) Uani 1 1 d D . . . .
C16A C 0.1168(3) 0.46968(11) 0.3356(2) 0.0527(9) Uani 1 1 d D . . . .
H16A H 0.0972 0.4760 0.2636 0.079 Uiso 1 1 calc R U . . .
H16B H 0.1671 0.4913 0.3629 0.079 Uiso 1 1 calc R U . . .
H16C H 0.0511 0.4695 0.3760 0.079 Uiso 1 1 calc R U . . .
C17A C 0.2924(3) 0.32956(13) 0.4509(2) 0.0623(10) Uani 1 1 d D . . . .
H17A H 0.2674 0.3037 0.4158 0.093 Uiso 1 1 calc R U . . .
H17B H 0.2675 0.3295 0.5217 0.093 Uiso 1 1 calc R U . . .
H17C H 0.3720 0.3307 0.4520 0.093 Uiso 1 1 calc R U . . .
N21A N 0.37560(17) 0.35698(7) 0.16675(15) 0.0314(4) Uani 1 1 d . . . . .
N22A N 0.36134(18) 0.39102(8) 0.10339(17) 0.0366(5) Uani 1 1 d . . . . .
C23A C 0.4611(2) 0.40382(11) 0.0814(3) 0.0462(7) Uani 1 1 d . . . . .
C24A C 0.5400(2) 0.37752(10) 0.1314(2) 0.0415(6) Uani 1 1 d . . . . .
C25A C 0.4824(2) 0.34816(9) 0.1857(2) 0.0351(6) Uani 1 1 d . . . . .
C26A C 0.5211(3) 0.31328(10) 0.2555(2) 0.0463(7) Uani 1 1 d . . . . .
H26A H 0.5989 0.3169 0.2719 0.069 Uiso 1 1 calc R U . . .
H26B H 0.5090 0.2860 0.2212 0.069 Uiso 1 1 calc R U . . .
H26C H 0.4809 0.3141 0.3191 0.069 Uiso 1 1 calc R U . . .
C27A C 0.4764(3) 0.44057(13) 0.0121(4) 0.0661(11) Uani 1 1 d . . . . .
H27A H 0.4240 0.4389 -0.0464 0.099 Uiso 1 1 calc R U . . .
H27B H 0.5505 0.4402 -0.0131 0.099 Uiso 1 1 calc R U . . .
H27C H 0.4649 0.4668 0.0501 0.099 Uiso 1 1 calc R U . . .
C31A C 0.1905(3) 0.41586(11) 0.54013(19) 0.0430(7) Uani 1 1 d . . . . .
C32A C 0.0953(3) 0.43293(11) 0.5754(2) 0.0474(8) Uani 1 1 d . . . . .
H32A H 0.0351 0.4373 0.5288 0.057 Uiso 1 1 calc R U . . .
C33A C 0.0869(3) 0.44381(11) 0.6784(2) 0.0452(7) Uani 1 1 d . . . . .
H33A H 0.0220 0.4565 0.7010 0.054 Uiso 1 1 calc R U . . .
C34A C 0.1719(2) 0.43642(10) 0.74806(18) 0.0379(6) Uani 1 1 d . . . . .
C35A C 0.2676(3) 0.41939(11) 0.7136(2) 0.0452(7) Uani 1 1 d . . . . .
H35A H 0.3267 0.4141 0.7608 0.054 Uiso 1 1 calc R U . . .
C36A C 0.2770(3) 0.41002(12) 0.6105(2) 0.0480(8) Uani 1 1 d . . . . .
H36A H 0.3439 0.3994 0.5873 0.058 Uiso 1 1 calc R U . . .
C37A C 0.1585(2) 0.44671(9) 0.85951(18) 0.0363(6) Uani 1 1 d . . . . .
O38A O 0.08691(19) 0.47330(7) 0.87926(14) 0.0478(5) Uani 1 1 d . . . . .
O39A O 0.21961(17) 0.42780(7) 0.92488(13) 0.0416(5) Uani 1 1 d . . . . .
C41A C 0.6587(2) 0.38259(11) 0.1274(3) 0.0503(8) Uani 1 1 d . . . . .
C42A C 0.7274(3) 0.34864(11) 0.1022(3) 0.0592(9) Uani 1 1 d . . . . .
H42A H 0.6976 0.3212 0.0914 0.071 Uiso 1 1 calc R U . . .
C43A C 0.8367(3) 0.35507(11) 0.0931(3) 0.0610(10) Uani 1 1 d . . . . .
H43A H 0.8821 0.3318 0.0776 0.073 Uiso 1 1 calc R U . . .
C44A C 0.8823(2) 0.39497(11) 0.1062(3) 0.0492(8) Uani 1 1 d . . . . .
C45A C 0.8164(2) 0.42814(11) 0.1372(3) 0.0490(8) Uani 1 1 d . . . . .
H45A H 0.8475 0.4550 0.1520 0.059 Uiso 1 1 calc R U . . .
C46A C 0.7059(3) 0.42192(11) 0.1465(3) 0.0519(8) Uani 1 1 d . . . . .
H46A H 0.6615 0.4449 0.1663 0.062 Uiso 1 1 calc R U . . .
C47A C 0.9992(2) 0.40324(11) 0.0894(2) 0.0409(6) Uani 1 1 d . . . . .
O48A O 1.06378(16) 0.37320(7) 0.07492(17) 0.0465(5) Uani 1 1 d . . . . .
O49A O 1.03253(15) 0.44146(7) 0.09150(13) 0.0371(4) Uani 1 1 d . . . . .
C1B C 0.5864(5) 0.7500 1.4139(5) 0.0665(16) Uani 0.494(3) 2 d S T P A 1
H1B1 H 0.6635 0.7500 1.4387 0.080 Uiso 0.494(3) 2 calc R U P A 1
H1B2 H 0.5377 0.7500 1.4728 0.080 Uiso 0.494(3) 2 calc R U P A 1
N11B N 0.5621(5) 0.71716(17) 1.3419(5) 0.0577(17) Uani 0.494(3) 1 d D U P A 1
N12B N 0.6205(5) 0.71503(18) 1.2541(5) 0.0597(17) Uani 0.494(3) 1 d D U P A 1
C13B C 0.5746(9) 0.6828(3) 1.2014(7) 0.065(3) Uani 0.494(3) 1 d D U P A 1
C14B C 0.4916(5) 0.66317(19) 1.2604(5) 0.0466(16) Uani 0.494(3) 1 d D U P A 1
C15B C 0.4827(16) 0.6867(6) 1.3487(12) 0.050(4) Uani 0.494(3) 1 d D U P A 1
C16B C 0.6197(7) 0.6686(2) 1.1042(7) 0.071(2) Uani 0.494(3) 1 d D U P A 1
H16D H 0.6416 0.6389 1.1104 0.107 Uiso 0.494(3) 1 calc R U P A 1
H16E H 0.6831 0.6859 1.0888 0.107 Uiso 0.494(3) 1 calc R U P A 1
H16F H 0.5644 0.6715 1.0485 0.107 Uiso 0.494(3) 1 calc R U P A 1
C17B C 0.4001(13) 0.6824(4) 1.4314(9) 0.085(5) Uani 0.494(3) 1 d D U P A 1
H17D H 0.4380 0.6801 1.4988 0.128 Uiso 0.494(3) 1 calc R U P A 1
H17E H 0.3563 0.6569 1.4184 0.128 Uiso 0.494(3) 1 calc R U P A 1
H17F H 0.3527 0.7072 1.4305 0.128 Uiso 0.494(3) 1 calc R U P A 1
C21B C 0.4246(4) 0.62614(18) 1.2267(4) 0.0396(13) Uani 0.494(3) 1 d D . P A 1
C22B C 0.3481(6) 0.6311(2) 1.1461(6) 0.057(2) Uani 0.494(3) 1 d . . P A 1
H22B H 0.3407 0.6577 1.1128 0.068 Uiso 0.494(3) 1 calc R U P A 1
C23B C 0.2826(6) 0.5976(2) 1.1138(5) 0.0500(17) Uani 0.494(3) 1 d . . P A 1
H23B H 0.2287 0.6020 1.0607 0.060 Uiso 0.494(3) 1 calc R U P A 1
C24B C 0.2944(9) 0.5579(4) 1.1574(6) 0.0363(13) Uani 0.494(3) 1 d D . P A 1
C25B C 0.3717(18) 0.5562(9) 1.238(2) 0.039(2) Uani 0.494(3) 1 d D . P A 1
H25B H 0.3805 0.5297 1.2710 0.047 Uiso 0.494(3) 1 calc R U P A 1
C26B C 0.4360(11) 0.5879(4) 1.2740(12) 0.036(2) Uani 0.494(3) 1 d D . P A 1
H1 H 0.4868 0.5836 1.3298 0.044 Uiso 0.494(3) 1 calc R U P A 1
C27B C 0.2262(2) 0.52072(10) 1.1220(2) 0.0398(6) Uani 1 1 d . . . . .
O28B O 0.27035(16) 0.48519(7) 1.13130(15) 0.0390(4) Uani 1 1 d . . . . .
O29B O 0.13778(19) 0.52805(8) 1.07418(17) 0.0526(6) Uani 1 1 d . . . . .
N11C N 0.5063(6) 0.71494(18) 1.4057(5) 0.0580(17) Uani 0.506(3) 1 d D U P A 2
N12C N 0.4231(6) 0.71403(19) 1.4740(5) 0.072(2) Uani 0.506(3) 1 d D U P A 2
C13C C 0.3583(12) 0.6816(5) 1.4441(12) 0.091(5) Uani 0.506(3) 1 d D U P A 2
C14C C 0.4038(6) 0.6611(2) 1.3584(5) 0.0577(19) Uani 0.506(3) 1 d D U P A 2
C15C C 0.4956(15) 0.6830(6) 1.3347(14) 0.049(3) Uani 0.506(3) 1 d D U P A 2
C16C C 0.2613(9) 0.6704(3) 1.4993(8) 0.096(3) Uani 0.506(3) 1 d D U P A 2
H16G H 0.1964 0.6765 1.4558 0.144 Uiso 0.506(3) 1 calc R U P A 2
H16H H 0.2591 0.6871 1.5627 0.144 Uiso 0.506(3) 1 calc R U P A 2
H16I H 0.2632 0.6403 1.5163 0.144 Uiso 0.506(3) 1 calc R U P A 2
C17C C 0.5759(9) 0.6778(3) 1.2503(9) 0.071(3) Uani 0.506(3) 1 d D U P A 2
H17G H 0.5473 0.6574 1.1995 0.106 Uiso 0.506(3) 1 calc R U P A 2
H17H H 0.6454 0.6675 1.2799 0.106 Uiso 0.506(3) 1 calc R U P A 2
H17I H 0.5872 0.7051 1.2167 0.106 Uiso 0.506(3) 1 calc R U P A 2
C21C C 0.3571(6) 0.6246(2) 1.3012(4) 0.0513(17) Uani 0.506(3) 1 d D . P A 2
C22C C 0.2493(7) 0.6265(2) 1.2554(8) 0.079(3) Uani 0.506(3) 1 d . . P A 2
H22C H 0.2057 0.6508 1.2654 0.095 Uiso 0.506(3) 1 calc R U P A 2
C23C C 0.2089(6) 0.5937(2) 1.1977(7) 0.065(2) Uani 0.506(3) 1 d . . P A 2
H23C H 0.1393 0.5962 1.1641 0.078 Uiso 0.506(3) 1 calc R U P A 2
C24C C 0.2702(9) 0.5558(4) 1.1873(6) 0.0363(13) Uani 0.506(3) 1 d D . P A 2
C25C C 0.3705(17) 0.5502(9) 1.2368(19) 0.039(2) Uani 0.506(3) 1 d D . P A 2
H25C H 0.4099 0.5245 1.2340 0.047 Uiso 0.506(3) 1 calc R U P A 2
C26C C 0.4099(13) 0.5860(5) 1.2919(15) 0.044(3) Uani 0.506(3) 1 d D . P A 2
H2 H 0.4793 0.5833 1.3259 0.053 Uiso 0.506(3) 1 calc R U P A 2
C1C C 0.5864(5) 0.7500 1.4139(5) 0.0665(16) Uani 0.506(3) 2 d S T P A 2
H1C1 H 0.6277 0.7500 1.4807 0.080 Uiso 0.506(3) 2 calc R U P A 2
H1C2 H 0.6372 0.7500 1.3566 0.080 Uiso 0.506(3) 2 calc R U P A 2
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'
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 95.03(10) . .
O38A Mn1 O29B 84.97(10) 3_567 .
O38A Mn1 O29B 84.97(10) . 3_567
O38A Mn1 O29B 95.03(10) 3_567 3_567
O29B Mn1 O29B 180.0 . 3_567
O38A Mn1 O49A 88.78(8) . 1_456
O38A Mn1 O49A 91.22(8) 3_567 1_456
O29B Mn1 O49A 88.84(8) . 1_456
O29B Mn1 O49A 91.15(8) 3_567 1_456
O38A Mn1 O49A 91.22(8) . 3_666
O38A Mn1 O49A 88.78(8) 3_567 3_666
O29B Mn1 O49A 91.16(8) . 3_666
O29B Mn1 O49A 88.85(8) 3_567 3_666
O49A Mn1 O49A 180.0 1_456 3_666
O28B Mn2 O39A 102.97(8) . .
O28B Mn2 O49A 99.55(8) . 1_456
O39A Mn2 O49A 98.10(8) . 1_456
O28B Mn2 N22A 96.16(9) . 1_556
O39A Mn2 N22A 90.44(8) . 1_556
O49A Mn2 N22A 159.92(9) 1_456 1_556
O28B Mn2 N12A 90.69(8) . 1_556
O39A Mn2 N12A 164.75(9) . 1_556
O49A Mn2 N12A 86.10(8) 1_456 1_556
N22A Mn2 N12A 81.26(8) 1_556 1_556
O28B Mn2 O48A 153.88(8) . 1_456
O39A Mn2 O48A 91.84(8) . 1_456
O49A Mn2 O48A 56.60(8) 1_456 1_456
N22A Mn2 O48A 105.22(9) 1_556 1_456
N12A Mn2 O48A 78.17(8) 1_556 1_456
N11A C1A N21A 110.5(2) . .
N11A C1A H1A1 109.6 . .
N21A C1A H1A1 109.6 . .
N11A C1A H1A2 109.6 . .
N21A C1A H1A2 109.6 . .
H1A1 C1A H1A2 108.1 . .
C15A N11A N12A 111.4(2) . .
C15A N11A C1A 130.4(2) . .
N12A N11A C1A 118.17(19) . .
C13A N12A N11A 105.8(2) . .
C13A N12A Mn2 132.71(19) . 1_554
N11A N12A Mn2 119.68(15) . 1_554
N12A C13A C14A 110.3(2) . .
N12A C13A C16A 120.8(2) . .
C14A C13A C16A 129.0(2) . .
C15A C14A C13A 105.9(2) . .
C15A C14A C31A 126.0(2) . .
C13A C14A C31A 128.1(3) . .
N11A C15A C14A 106.6(2) . .
N11A C15A C17A 122.3(3) . .
C14A C15A C17A 131.1(2) . .
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 112.0(2) . .
C25A N21A C1A 130.6(2) . .
N22A N21A C1A 116.7(2) . .
C23A N22A N21A 105.7(2) . .
C23A N22A Mn2 128.1(2) . 1_554
N21A N22A Mn2 123.64(16) . 1_554
N22A C23A C24A 110.1(3) . .
N22A C23A C27A 120.4(3) . .
C24A C23A C27A 129.5(3) . .
C25A C24A C23A 105.9(2) . .
C25A C24A C41A 128.3(3) . .
C23A C24A C41A 125.7(3) . .
N21A C25A C24A 106.3(2) . .
N21A C25A C26A 123.2(3) . .
C24A C25A C26A 130.5(3) . .
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 118.1(2) . .
C32A C31A C14A 121.4(2) . .
C36A C31A C14A 120.6(2) . .
C31A C32A C33A 120.6(3) . .
C31A C32A H32A 119.7 . .
C33A C32A H32A 119.7 . .
C34A C33A C32A 120.6(3) . .
C34A C33A H33A 119.7 . .
C32A C33A H33A 119.7 . .
C33A C34A C35A 119.2(2) . .
C33A C34A C37A 119.4(2) . .
C35A C34A C37A 121.5(2) . .
C36A C35A C34A 120.0(3) . .
C36A C35A H35A 120.0 . .
C34A C35A H35A 120.0 . .
C35A C36A C31A 121.4(3) . .
C35A C36A H36A 119.3 . .
C31A C36A H36A 119.3 . .
O38A C37A O39A 125.8(2) . .
O38A C37A C34A 116.6(2) . .
O39A C37A C34A 117.6(2) . .
C37A O38A Mn1 143.34(18) . .
C37A O39A Mn2 127.44(17) . .
C46A C41A C42A 118.1(3) . .
C46A C41A C24A 119.9(3) . .
C42A C41A C24A 121.9(3) . .
C43A C42A C41A 120.3(3) . .
C43A C42A H42A 119.8 . .
C41A C42A H42A 119.8 . .
C42A C43A C44A 121.2(3) . .
C42A C43A H43A 119.4 . .
C44A C43A H43A 119.4 . .
C43A C44A C45A 118.9(3) . .
C43A C44A C47A 122.1(3) . .
C45A C44A C47A 119.1(3) . .
C46A C45A C44A 120.1(3) . .
C46A C45A H45A 119.9 . .
C44A C45A H45A 119.9 . .
C45A C46A C41A 121.1(3) . .
C45A C46A H46A 119.5 . .
C41A C46A H46A 119.5 . .
O48A C47A O49A 121.0(3) . .
O48A C47A C44A 120.6(3) . .
O49A C47A C44A 118.4(3) . .
C47A O48A Mn2 85.47(18) . 1_654
C47A O49A Mn2 96.49(17) . 1_654
C47A O49A Mn1 136.38(18) . 1_654
Mn2 O49A Mn1 108.34(8) 1_654 1_654
N11B C1B N11B 93.8(6) . 4_575
N11B C1B H1B1 113.0 . .
N11B C1B H1B1 113.0 4_575 .
N11B C1B H1B2 113.0 . .
N11B C1B H1B2 113.0 4_575 .
H1B1 C1B H1B2 110.4 . .
N12B N11B C15B 114.4(7) . .
N12B N11B C1B 118.6(6) . .
C15B N11B C1B 126.9(9) . .
C13B N12B N11B 103.8(7) . .
N12B C13B C14B 110.5(8) . .
N12B C13B C16B 120.4(9) . .
C14B C13B C16B 128.6(8) . .
C15B C14B C13B 106.9(7) . .
C15B C14B C21B 127.7(7) . .
C13B C14B C21B 125.3(6) . .
N11B C15B C14B 104.3(10) . .
N11B C15B C17B 127.4(11) . .
C14B C15B C17B 128.3(10) . .
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 C22B 119.7(9) . .
C26B C21B C14B 121.3(9) . .
C22B C21B C14B 119.0(5) . .
C23B C22B C21B 120.8(6) . .
C23B C22B H22B 119.6 . .
C21B C22B H22B 119.6 . .
C24B C23B C22B 121.2(7) . .
C24B C23B H23B 119.4 . .
C22B C23B H23B 119.4 . .
C23B C24B C25B 113.7(16) . .
C23B C24B C27B 122.3(8) . .
C25B C24B C27B 124.0(14) . .
C26B C25B C24B 128(2) . .
C26B C25B H25B 116.1 . .
C24B C25B H25B 116.1 . .
C25B C26B C21B 116.8(18) . .
C25B C26B H1 121.6 . .
C21B C26B H1 121.6 . .
O28B C27B O29B 125.4(3) . .
O28B C27B C24C 117.8(5) . .
O29B C27B C24C 115.9(5) . .
O28B C27B C24B 115.8(5) . .
O29B C27B C24B 118.0(5) . .
C27B O28B Mn2 127.48(19) . .
C27B O29B Mn1 144.5(2) . .
C15C N11C N12C 111.3(7) . .
C15C N11C C1C 130.2(8) . .
N12C N11C C1C 118.4(6) . .
C13C N12C N11C 106.0(7) . .
N12C C13C C14C 109.1(9) . .
N12C C13C C16C 121.9(11) . .
C14C C13C C16C 129.0(11) . .
C15C C14C C13C 107.3(8) . .
C15C C14C C21C 126.3(7) . .
C13C C14C C21C 126.3(8) . .
N11C C15C C14C 106.3(10) . .
N11C C15C C17C 121.3(9) . .
C14C C15C C17C 132.3(9) . .
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 . .
C26C C21C C22C 115.4(10) . .
C26C C21C C14C 123.7(10) . .
C22C C21C C14C 120.9(6) . .
C23C C22C C21C 120.6(7) . .
C23C C22C H22C 119.7 . .
C21C C22C H22C 119.7 . .
C22C C23C C24C 120.6(8) . .
C22C C23C H23C 119.7 . .
C24C C23C H23C 119.7 . .
C25C C24C C23C 121.9(15) . .
C25C C24C C27B 118.1(14) . .
C23C C24C C27B 119.9(8) . .
C24C C25C C26C 115(2) . .
C24C C25C H25C 122.6 . .
C26C C25C H25C 122.6 . .
C21C C26C C25C 126.4(19) . .
C21C C26C H2 116.8 . .
C25C C26C H2 116.8 . .
N11C C1C N11C 96.6(6) 4_575 .
N11C C1C H1C1 112.4 4_575 .
N11C C1C H1C1 112.4 . .
N11C C1C H1C2 112.4 4_575 .
N11C C1C H1C2 112.4 . .
H1C1 C1C H1C2 110.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O38A 2.1087(19) .
Mn1 O38A 2.1088(19) 3_567
Mn1 O29B 2.115(2) .
Mn1 O29B 2.115(2) 3_567
Mn1 O49A 2.230(2) 1_456
Mn1 O49A 2.230(2) 3_666
Mn2 O28B 2.083(2) .
Mn2 O39A 2.1118(18) .
Mn2 O49A 2.188(2) 1_456
Mn2 N22A 2.227(2) 1_556
Mn2 N12A 2.328(2) 1_556
Mn2 O48A 2.440(2) 1_456
C1A N11A 1.445(3) .
C1A N21A 1.457(3) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
N11A C15A 1.358(3) .
N11A N12A 1.368(3) .
N12A C13A 1.332(3) .
N12A Mn2 2.328(2) 1_554
C13A C14A 1.413(3) .
C13A C16A 1.482(4) .
C14A C15A 1.379(4) .
C14A C31A 1.482(3) .
C15A C17A 1.497(4) .
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 1.357(3) .
N21A N22A 1.363(3) .
N22A C23A 1.334(4) .
N22A Mn2 2.227(2) 1_554
C23A C24A 1.418(4) .
C23A C27A 1.487(4) .
C24A C25A 1.379(4) .
C24A C41A 1.473(4) .
C25A C26A 1.496(4) .
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 1.384(4) .
C31A C36A 1.390(4) .
C32A C33A 1.390(4) .
C32A H32A 0.9500 .
C33A C34A 1.379(4) .
C33A H33A 0.9500 .
C34A C35A 1.384(4) .
C34A C37A 1.501(3) .
C35A C36A 1.382(4) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C37A O38A 1.252(3) .
C37A O39A 1.265(3) .
C41A C46A 1.392(5) .
C41A C42A 1.413(5) .
C42A C43A 1.370(5) .
C42A H42A 0.9500 .
C43A C44A 1.389(5) .
C43A H43A 0.9500 .
C44A C45A 1.394(4) .
C44A C47A 1.486(4) .
C45A C46A 1.385(4) .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
C47A O48A 1.258(4) .
C47A O49A 1.277(4) .
O48A Mn2 2.440(2) 1_654
O49A Mn2 2.188(2) 1_654
O49A Mn1 2.230(2) 1_654
C1B N11B 1.423(6) .
C1B N11B 1.423(6) 4_575
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
N11B N12B 1.374(9) .
N11B C15B 1.377(12) .
N12B C13B 1.341(10) .
C13B C14B 1.440(12) .
C13B C16B 1.471(12) .
C14B C15B 1.378(13) .
C14B C21B 1.489(8) .
C15B C17B 1.512(15) .
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 1.364(12) .
C21B C22B 1.391(8) .
C22B C23B 1.387(9) .
C22B H22B 0.9500 .
C23B C24B 1.384(13) .
C23B H23B 0.9500 .
C24B C25B 1.388(15) .
C24B C27B 1.508(12) .
C25B C26B 1.350(19) .
C25B H25B 0.9500 .
C26B H1 0.9500 .
C27B O28B 1.253(4) .
C27B O29B 1.255(3) .
C27B C24C 1.487(12) .
N11C C15C 1.370(11) .
N11C N12C 1.380(9) .
N11C C1C 1.486(7) .
N12C C13C 1.349(14) .
C13C C14C 1.422(14) .
C13C C16C 1.458(13) .
C14C C15C 1.371(12) .
C14C C21C 1.479(8) .
C15C C17C 1.514(15) .
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 C26C 1.392(14) .
C21C C22C 1.435(10) .
C22C C23C 1.363(10) .
C22C H22C 0.9500 .
C23C C24C 1.427(14) .
C23C H23C 0.9500 .
C24C C25C 1.383(15) .
C25C C26C 1.41(2) .
C25C H25C 0.9500 .
C26C H2 0.9500 .
C1C N11C 1.486(7) 4_575
C1C H1C1 0.9900 .
C1C H1C2 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 -106.4(3) . .
N21A C1A N11A N12A 71.7(3) . .
C15A N11A N12A C13A 0.0(3) . .
C1A N11A N12A C13A -178.4(2) . .
C15A N11A N12A Mn2 166.69(19) . 1_554
C1A N11A N12A Mn2 -11.7(3) . 1_554
N11A N12A C13A C14A -0.5(3) . .
Mn2 N12A C13A C14A -164.8(2) 1_554 .
N11A N12A C13A C16A -179.9(3) . .
Mn2 N12A C13A C16A 15.9(5) 1_554 .
N12A C13A C14A C15A 0.9(4) . .
C16A C13A C14A C15A -179.8(3) . .
N12A C13A C14A C31A 178.8(3) . .
C16A C13A C14A C31A -1.9(6) . .
N12A N11A C15A C14A 0.6(3) . .
C1A N11A C15A C14A 178.7(3) . .
N12A N11A C15A C17A 178.3(3) . .
C1A N11A C15A C17A -3.5(5) . .
C13A C14A C15A N11A -0.9(4) . .
C31A C14A C15A N11A -178.9(3) . .
C13A C14A C15A C17A -178.3(4) . .
C31A C14A C15A C17A 3.7(6) . .
N11A C1A N21A C25A 99.0(3) . .
N11A C1A N21A N22A -70.3(3) . .
C25A N21A N22A C23A 0.4(3) . .
C1A N21A N22A C23A 171.6(2) . .
C25A N21A N22A Mn2 -162.73(18) . 1_554
C1A N21A N22A Mn2 8.5(3) . 1_554
N21A N22A C23A C24A 0.1(3) . .
Mn2 N22A C23A C24A 162.2(2) 1_554 .
N21A N22A C23A C27A 179.3(3) . .
Mn2 N22A C23A C27A -18.6(5) 1_554 .
N22A C23A C24A C25A -0.5(4) . .
C27A C23A C24A C25A -179.7(4) . .
N22A C23A C24A C41A -178.3(3) . .
C27A C23A C24A C41A 2.5(6) . .
N22A N21A C25A C24A -0.7(3) . .
C1A N21A C25A C24A -170.4(3) . .
N22A N21A C25A C26A 178.0(3) . .
C1A N21A C25A C26A 8.3(4) . .
C23A C24A C25A N21A 0.7(3) . .
C41A C24A C25A N21A 178.4(3) . .
C23A C24A C25A C26A -177.9(3) . .
C41A C24A C25A C26A -0.1(6) . .
C15A C14A C31A C32A -136.1(4) . .
C13A C14A C31A C32A 46.3(5) . .
C15A C14A C31A C36A 43.7(5) . .
C13A C14A C31A C36A -133.8(4) . .
C36A C31A C32A C33A -0.1(5) . .
C14A C31A C32A C33A 179.8(3) . .
C31A C32A C33A C34A -2.3(6) . .
C32A C33A C34A C35A 2.3(5) . .
C32A C33A C34A C37A -177.3(3) . .
C33A C34A C35A C36A 0.0(5) . .
C37A C34A C35A C36A 179.6(3) . .
C34A C35A C36A C31A -2.4(6) . .
C32A C31A C36A C35A 2.4(6) . .
C14A C31A C36A C35A -177.4(3) . .
C33A C34A C37A O38A -22.3(4) . .
C35A C34A C37A O38A 158.2(3) . .
C33A C34A C37A O39A 157.4(3) . .
C35A C34A C37A O39A -22.2(5) . .
O39A C37A O38A Mn1 -10.6(6) . .
C34A C37A O38A Mn1 169.0(3) . .
O38A C37A O39A Mn2 10.5(5) . .
C34A C37A O39A Mn2 -169.1(2) . .
C25A C24A C41A C46A -128.1(4) . .
C23A C24A C41A C46A 49.2(5) . .
C25A C24A C41A C42A 53.4(5) . .
C23A C24A C41A C42A -129.3(4) . .
C46A C41A C42A C43A -2.5(6) . .
C24A C41A C42A C43A 176.0(4) . .
C41A C42A C43A C44A -1.4(7) . .
C42A C43A C44A C45A 5.2(6) . .
C42A C43A C44A C47A -175.6(4) . .
C43A C44A C45A C46A -5.2(6) . .
C47A C44A C45A C46A 175.6(3) . .
C44A C45A C46A C41A 1.3(6) . .
C42A C41A C46A C45A 2.5(6) . .
C24A C41A C46A C45A -176.1(3) . .
C43A C44A C47A O48A -8.8(5) . .
C45A C44A C47A O48A 170.4(3) . .
C43A C44A C47A O49A 172.2(3) . .
C45A C44A C47A O49A -8.6(5) . .
O49A C47A O48A Mn2 6.6(3) . 1_654
C44A C47A O48A Mn2 -172.4(3) . 1_654
O48A C47A O49A Mn2 -7.4(3) . 1_654
C44A C47A O49A Mn2 171.7(2) . 1_654
O48A C47A O49A Mn1 118.0(3) . 1_654
C44A C47A O49A Mn1 -63.0(4) . 1_654
N11B C1B N11B N12B 59.9(8) 4_575 .
N11B C1B N11B C15B -118.5(14) 4_575 .
C15B N11B N12B C13B 1.7(14) . .
C1B N11B N12B C13B -176.8(6) . .
N11B N12B C13B C14B -3.6(9) . .
N11B N12B C13B C16B -176.0(8) . .
N12B C13B C14B C15B 4.3(15) . .
C16B C13B C14B C15B 176.0(14) . .
N12B C13B C14B C21B -179.3(6) . .
C16B C13B C14B C21B -7.6(14) . .
N12B N11B C15B C14B 1(2) . .
C1B N11B C15B C14B 179.3(8) . .
N12B N11B C15B C17B -175.5(17) . .
C1B N11B C15B C17B 3(3) . .
C13B C14B C15B N11B -3.0(18) . .
C21B C14B C15B N11B -179.3(8) . .
C13B C14B C15B C17B 173.3(19) . .
C21B C14B C15B C17B -3(3) . .
C15B C14B C21B C26B -72.5(16) . .
C13B C14B C21B C26B 111.8(10) . .
C15B C14B C21B C22B 106.7(15) . .
C13B C14B C21B C22B -68.9(9) . .
C26B C21B C22B C23B 0.5(12) . .
C14B C21B C22B C23B -178.7(6) . .
C21B C22B C23B C24B -2.8(12) . .
C22B C23B C24B C25B 3.3(17) . .
C22B C23B C24B C27B -178.5(7) . .
C23B C24B C25B C26B -2(3) . .
C27B C24B C25B C26B 179.9(19) . .
C24B C25B C26B C21B 0(3) . .
C22B C21B C26B C25B 1(2) . .
C14B C21B C26B C25B -179.9(15) . .
C23B C24B C27B O28B 150.1(7) . .
C25B C24B C27B O28B -31.9(16) . .
C23B C24B C27B O29B -20.7(9) . .
C25B C24B C27B O29B 157.4(15) . .
O29B C27B O28B Mn2 -7.3(4) . .
C24C C27B O28B Mn2 161.1(3) . .
C24B C27B O28B Mn2 -177.3(3) . .
O28B C27B O29B Mn1 9.6(6) . .
C24C C27B O29B Mn1 -159.0(4) . .
C24B C27B O29B Mn1 179.5(4) . .
C15C N11C N12C C13C -1.2(14) . .
C1C N11C N12C C13C 175.0(9) . .
N11C N12C C13C C14C 2.1(13) . .
N11C N12C C13C C16C 179.4(13) . .
N12C C13C C14C C15C -2.3(19) . .
C16C C13C C14C C15C -179.3(18) . .
N12C C13C C14C C21C -178.7(8) . .
C16C C13C C14C C21C 4(2) . .
N12C N11C C15C C14C 0(2) . .
C1C N11C C15C C14C -175.8(8) . .
N12C N11C C15C C17C 178.9(16) . .
C1C N11C C15C C17C 3(3) . .
C13C C14C C15C N11C 2(2) . .
C21C C14C C15C N11C 177.9(9) . .
C13C C14C C15C C17C -178(2) . .
C21C C14C C15C C17C -1(3) . .
C15C C14C C21C C26C 63.9(17) . .
C13C C14C C21C C26C -120.3(13) . .
C15C C14C C21C C22C -119.3(16) . .
C13C C14C C21C C22C 56.4(13) . .
C26C C21C C22C C23C -6.8(13) . .
C14C C21C C22C C23C 176.1(8) . .
C21C C22C C23C C24C 4.1(14) . .
C22C C23C C24C C25C 1.7(19) . .
C22C C23C C24C C27B -178.5(8) . .
O28B C27B C24C C25C 14.3(15) . .
O29B C27B C24C C25C -176.2(14) . .
O28B C27B C24C C23C -165.5(6) . .
O29B C27B C24C C23C 4.0(8) . .
C23C C24C C25C C26C -4(3) . .
C27B C24C C25C C26C 176.1(14) . .
C22C C21C C26C C25C 4(2) . .
C14C C21C C26C C25C -178.7(16) . .
C24C C25C C26C C21C 1(3) . .
C15C N11C C1C N11C 120.1(16) . 4_575
N12C N11C C1C N11C -55.2(7) . 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 -0.497 0.092 0.465 1884 488 ' '
