#------------------------------------------------------------------------------
#$Date: 2020-12-06 16:31:52 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060070.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_7060070
loop_
_publ_author_name
'Kim, Hyojin'
'Eom, Sunhwi'
'Park, Sora'
'Kang, Dong Won'
'Wang, Mengmeng'
'Kim, Youngseo'
'Park, Sungnam'
'Shi, Wei'
'Hong, Chang Seop'
_publ_section_title
;
 Structure, photoluminescence, and magnetic properties of a Mn(ii)-based
 metal--organic framework
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18694
_journal_page_last               18702
_journal_paper_doi               10.1039/D0NJ04193A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C78 H54 Mn3 N2 O15'
_chemical_formula_weight         1424.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-08 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.168(2)
_cell_length_b                   37.606(8)
_cell_length_c                   38.894(8)
_cell_measurement_reflns_used    175622
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.535
_cell_measurement_theta_min      0.4011
_cell_volume                     14792(5)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL3000
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.747
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            105288
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.266
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'bending magnet beamline'
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL3000-Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.639
_exptl_crystal_description       rod
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         2.281
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         31549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0716
_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)+(0.1606P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20004
_reflns_number_total             31549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04193a2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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 7060070.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060070
_shelx_shelxl_version_number     2017/1
_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   0.961
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-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_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 1.16730(3) 0.41740(2) 0.24381(2) 0.04731(12) Uani 1 1 d . . . . .
O1 O 1.06810(16) 0.46337(5) 0.25455(5) 0.0545(5) Uani 1 1 d . . . . .
O2 O 0.86977(18) 0.43907(5) 0.24991(5) 0.0607(5) Uani 1 1 d . . . . .
C1 C 0.9516(2) 0.46151(7) 0.26306(7) 0.0501(6) Uani 1 1 d . . . . .
C2 C 0.9132(2) 0.48742(8) 0.28934(7) 0.0542(7) Uani 1 1 d . . . . .
C3 C 1.0058(2) 0.51065(7) 0.30532(7) 0.0529(6) Uani 1 1 d . . . . .
H3 H 1.093900 0.510075 0.299276 0.064 Uiso 1 1 calc R U . . .
C4 C 0.9728(2) 0.53457(8) 0.32978(7) 0.0540(7) Uani 1 1 d . . . . .
H4 H 1.038738 0.549941 0.340620 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8447(2) 0.53653(9) 0.33879(8) 0.0630(8) Uani 1 1 d . . . . .
C6 C 0.7533(3) 0.51394(14) 0.32225(13) 0.125(2) Uani 1 1 d . . . . .
H6 H 0.664455 0.515000 0.327727 0.150 Uiso 1 1 calc R U . . .
C7 C 0.7861(3) 0.48948(13) 0.29768(12) 0.1122(18) Uani 1 1 d . . . . .
H7 H 0.720156 0.474205 0.286694 0.135 Uiso 1 1 calc R U . . .
C8 C 0.8055(2) 0.56268(9) 0.36453(8) 0.0622(8) Uani 1 1 d . . . . .
C9 C 0.8895(2) 0.57156(7) 0.39375(7) 0.0490(6) Uani 1 1 d . . . . .
H13A H 0.972775 0.560038 0.397876 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8546(2) 0.59657(7) 0.41670(7) 0.0482(6) Uani 1 1 d . . . . .
H12 H 0.914017 0.602091 0.436461 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7344(2) 0.61393(7) 0.41159(7) 0.0479(6) Uani 1 1 d . . . . .
C12 C 0.6506(3) 0.60583(12) 0.38322(10) 0.0973(15) Uani 1 1 d . . . . .
H10 H 0.567889 0.617625 0.379108 0.117 Uiso 1 1 calc R U . . .
C13 C 0.6868(3) 0.57996(14) 0.35998(12) 0.120(2) Uani 1 1 d . . . . .
H9 H 0.626617 0.574261 0.340404 0.144 Uiso 1 1 calc R U . . .
N1 N 0.6976(2) 0.64192(6) 0.43375(5) 0.0491(5) Uani 1 1 d . . . . .
C14 C 0.6520(2) 0.67354(7) 0.41720(7) 0.0467(6) Uani 1 1 d . . . . .
C15 C 0.7182(3) 0.68839(10) 0.39188(9) 0.0759(10) Uani 1 1 d . . . . .
H32 H 0.798193 0.677734 0.386485 0.091 Uiso 1 1 calc R U . . .
C16 C 0.6723(3) 0.71844(10) 0.37386(8) 0.0729(10) Uani 1 1 d . . . . .
H31 H 0.722444 0.728332 0.356916 0.087 Uiso 1 1 calc R U . . .
C17 C 0.5536(2) 0.73434(8) 0.38025(7) 0.0529(6) Uani 1 1 d . . . . .
C18 C 0.4875(2) 0.71937(8) 0.40635(7) 0.0554(7) Uani 1 1 d . . . . .
H29 H 0.407264 0.729968 0.411702 0.067 Uiso 1 1 calc R U . . .
C19 C 0.5335(2) 0.69005(7) 0.42454(7) 0.0532(6) Uani 1 1 d . . . . .
H28 H 0.485454 0.680735 0.442198 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4984(2) 0.76427(8) 0.35925(7) 0.0532(7) Uani 1 1 d . . . . .
C21 C 0.5788(2) 0.79003(8) 0.34602(8) 0.0618(8) Uani 1 1 d . . . . .
H38 H 0.671983 0.788706 0.351390 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5255(2) 0.81727(8) 0.32535(7) 0.0590(7) Uani 1 1 d . . . . .
H37 H 0.582778 0.834445 0.316968 0.071 Uiso 1 1 calc R U . . .
C23 C 0.3899(2) 0.82026(7) 0.31645(7) 0.0482(6) Uani 1 1 d . . . . .
C24 C 0.3084(2) 0.79435(8) 0.32921(8) 0.0608(8) Uani 1 1 d . . . . .
H35 H 0.215583 0.795420 0.323123 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3607(2) 0.76728(8) 0.35050(8) 0.0579(7) Uani 1 1 d . . . . .
H34 H 0.303131 0.750478 0.359353 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3303(2) 0.84827(7) 0.29283(6) 0.0473(6) Uani 1 1 d . . . . .
O3 O 0.20833(16) 0.84712(5) 0.28362(5) 0.0533(5) Uani 1 1 d . . . . .
O4 O 0.40860(16) 0.87268(5) 0.28411(5) 0.0537(5) Uani 1 1 d . . . . .
C27 C 0.7247(2) 0.64022(7) 0.46993(6) 0.0436(5) Uani 1 1 d . . . . .
C28 C 0.7550(3) 0.67060(7) 0.48933(7) 0.0501(6) Uani 1 1 d . . . . .
H15 H 0.759930 0.692887 0.478030 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7784(3) 0.66879(7) 0.52513(7) 0.0506(6) Uani 1 1 d . . . . .
H16 H 0.799335 0.689965 0.537857 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7719(2) 0.63685(7) 0.54282(6) 0.0422(5) Uani 1 1 d . . . . .
C31 C 0.7429(2) 0.60659(7) 0.52298(7) 0.0471(6) Uani 1 1 d . . . . .
H18 H 0.738479 0.584288 0.534279 0.057 Uiso 1 1 calc R U . . .
C32 C 0.7201(2) 0.60789(7) 0.48724(6) 0.0449(5) Uani 1 1 d . . . . .
H19 H 0.701176 0.586622 0.474486 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7916(2) 0.63557(7) 0.58106(6) 0.0441(5) Uani 1 1 d . . . . .
C34 C 0.7624(2) 0.66452(8) 0.60143(7) 0.0529(6) Uani 1 1 d . . . . .
H21 H 0.732997 0.686094 0.590469 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7751(3) 0.66264(8) 0.63693(7) 0.0529(6) Uani 1 1 d . . . . .
H22 H 0.755039 0.682912 0.650001 0.063 Uiso 1 1 calc R U . . .
C36 C 0.8166(2) 0.63166(7) 0.65388(7) 0.0487(6) Uani 1 1 d . . . . .
C37 C 0.8495(2) 0.60229(7) 0.63436(6) 0.0471(6) Uani 1 1 d . . . . .
H24 H 0.880564 0.581039 0.645656 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8368(2) 0.60421(7) 0.59852(6) 0.0465(6) Uani 1 1 d . . . . .
H25 H 0.858839 0.584092 0.585501 0.056 Uiso 1 1 calc R U . . .
C39 C 0.8177(2) 0.62864(8) 0.69256(7) 0.0497(6) Uani 1 1 d . . . . .
O5 O 0.75774(17) 0.65200(5) 0.70756(5) 0.0540(5) Uani 1 1 d . . . . .
O6 O 0.87721(17) 0.60221(6) 0.70694(5) 0.0556(5) Uani 1 1 d . . . . .
Mn2 Mn 0.72590(4) 0.40025(2) 0.25375(2) 0.04972(12) Uani 1 1 d . . . . .
O7 O 0.72429(18) 0.39368(6) 0.30718(5) 0.0577(5) Uani 1 1 d . . . . .
O8 O 0.52748(17) 0.36853(6) 0.31126(5) 0.0670(6) Uani 1 1 d . . . . .
C40 C 0.6355(2) 0.38050(8) 0.32421(7) 0.0525(6) Uani 1 1 d . . . . .
C41 C 0.6633(2) 0.37937(7) 0.36251(7) 0.0492(6) Uani 1 1 d . . . . .
C42 C 0.5606(2) 0.37142(8) 0.38264(7) 0.0579(7) Uani 1 1 d . . . . .
H42 H 0.474077 0.367037 0.371773 0.069 Uiso 1 1 calc R U . . .
C43 C 0.5844(2) 0.36995(8) 0.41784(7) 0.0572(7) Uani 1 1 d . . . . .
H43 H 0.513027 0.365132 0.431082 0.069 Uiso 1 1 calc R U . . .
C44 C 0.7101(2) 0.37531(7) 0.43489(6) 0.0480(6) Uani 1 1 d . . . . .
C45 C 0.8120(2) 0.38330(8) 0.41452(7) 0.0539(7) Uani 1 1 d . . . . .
H45 H 0.898903 0.387355 0.425265 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7875(2) 0.38533(8) 0.37908(7) 0.0538(7) Uani 1 1 d . . . . .
H46 H 0.857983 0.390980 0.365788 0.065 Uiso 1 1 calc R U . . .
C47 C 0.7350(2) 0.37293(7) 0.47296(6) 0.0465(6) Uani 1 1 d . . . . .
C48 C 0.6375(2) 0.38286(7) 0.49443(6) 0.0480(6) Uani 1 1 d . . . . .
H48 H 0.554645 0.391320 0.484060 0.058 Uiso 1 1 calc R U . . .
C49 C 0.6584(2) 0.38071(7) 0.52977(6) 0.0452(6) Uani 1 1 d . . . . .
H49 H 0.590479 0.387666 0.543395 0.054 Uiso 1 1 calc R U . . .
C50 C 0.7792(2) 0.36832(6) 0.54589(6) 0.0421(5) Uani 1 1 d . . . . .
C51 C 0.8767(2) 0.35811(7) 0.52508(6) 0.0441(5) Uani 1 1 d . . . . .
H51 H 0.959105 0.349485 0.535537 0.053 Uiso 1 1 calc R U . . .
C52 C 0.8547(2) 0.36042(7) 0.48946(7) 0.0478(6) Uani 1 1 d . . . . .
H52 H 0.922587 0.353326 0.475879 0.057 Uiso 1 1 calc R U . . .
N2 N 0.80141(18) 0.36622(5) 0.58236(5) 0.0437(5) Uani 1 1 d . . . . .
C53 C 0.8634(2) 0.33554(7) 0.59780(6) 0.0426(5) Uani 1 1 d . . . . .
C54 C 0.8413(2) 0.30216(7) 0.58276(6) 0.0455(6) Uani 1 1 d . . . . .
H71 H 0.788561 0.300191 0.561202 0.055 Uiso 1 1 calc R U . . .
C55 C 0.8950(2) 0.27179(7) 0.59879(6) 0.0449(5) Uani 1 1 d . . . . .
H70 H 0.881649 0.249432 0.587588 0.054 Uiso 1 1 calc R U . . .
C56 C 0.9684(2) 0.27352(7) 0.63105(6) 0.0445(6) Uani 1 1 d . . . . .
C57 C 0.9927(2) 0.30724(7) 0.64548(7) 0.0498(6) Uani 1 1 d . . . . .
H68 H 1.044599 0.309287 0.667157 0.060 Uiso 1 1 calc R U . . .
C58 C 0.9431(2) 0.33760(7) 0.62895(6) 0.0458(6) Uani 1 1 d . . . . .
H67 H 0.963770 0.360194 0.639019 0.055 Uiso 1 1 calc R U . . .
C59 C 1.0149(2) 0.24063(7) 0.64995(6) 0.0463(6) Uani 1 1 d . . . . .
C60 C 1.0358(2) 0.20907(7) 0.63309(7) 0.0502(6) Uani 1 1 d . . . . .
H77 H 1.025369 0.208360 0.608544 0.060 Uiso 1 1 calc R U . . .
C61 C 1.0719(2) 0.17849(8) 0.65159(7) 0.0516(6) Uani 1 1 d . . . . .
H76 H 1.087124 0.157158 0.639526 0.062 Uiso 1 1 calc R U . . .
C62 C 1.0861(2) 0.17855(7) 0.68743(7) 0.0488(6) Uani 1 1 d . . . . .
C63 C 1.0691(3) 0.20991(8) 0.70433(7) 0.0534(6) Uani 1 1 d . . . . .
H74 H 1.080605 0.210564 0.728873 0.064 Uiso 1 1 calc R U . . .
C64 C 1.0352(3) 0.24083(8) 0.68584(7) 0.0546(6) Uani 1 1 d . . . . .
H73 H 1.025675 0.262456 0.697967 0.065 Uiso 1 1 calc R U . . .
C65 C 1.1224(2) 0.14616(8) 0.70799(7) 0.0519(6) Uani 1 1 d . . . . .
O11 O 1.09115(15) 0.14497(5) 0.73903(4) 0.0501(4) Uani 1 1 d . . . . .
O12 O 1.18462(19) 0.12107(6) 0.69632(5) 0.0613(5) Uani 1 1 d . . . . .
C66 C 0.7569(2) 0.39346(7) 0.60331(6) 0.0427(5) Uani 1 1 d . . . . .
C67 C 0.7127(2) 0.38606(7) 0.63585(7) 0.0483(6) Uani 1 1 d . . . . .
H54 H 0.708090 0.362126 0.643437 0.058 Uiso 1 1 calc R U . . .
C68 C 0.6766(2) 0.41293(7) 0.65644(7) 0.0472(6) Uani 1 1 d . . . . .
H55 H 0.650101 0.407193 0.678493 0.057 Uiso 1 1 calc R U . . .
C69 C 0.6771(2) 0.44879(7) 0.64628(6) 0.0439(5) Uani 1 1 d . . . . .
C70 C 0.7160(2) 0.45579(7) 0.61326(6) 0.0447(5) Uani 1 1 d . . . . .
H57 H 0.715219 0.479602 0.605082 0.054 Uiso 1 1 calc R U . . .
C71 C 0.7554(2) 0.42875(7) 0.59241(6) 0.0434(5) Uani 1 1 d . . . . .
H58 H 0.781897 0.434378 0.570333 0.052 Uiso 1 1 calc R U . . .
C72 C 0.6433(2) 0.47805(7) 0.66933(6) 0.0445(6) Uani 1 1 d . . . . .
C73 C 0.5883(3) 0.47086(8) 0.70014(7) 0.0533(6) Uani 1 1 d . . . . .
H60 H 0.574110 0.446947 0.706707 0.064 Uiso 1 1 calc R U . . .
C74 C 0.5541(3) 0.49889(8) 0.72134(7) 0.0544(7) Uani 1 1 d . . . . .
H62 H 0.512027 0.493632 0.741429 0.065 Uiso 1 1 calc R U . . .
C75 C 0.5801(2) 0.53383(7) 0.71375(7) 0.0467(6) Uani 1 1 d . . . . .
C76 C 0.6383(3) 0.54106(8) 0.68371(7) 0.0577(7) Uani 1 1 d . . . . .
H64 H 0.658067 0.564883 0.677977 0.069 Uiso 1 1 calc R U . . .
C77 C 0.6675(3) 0.51325(8) 0.66199(7) 0.0570(7) Uani 1 1 d . . . . .
H61 H 0.705611 0.518748 0.641335 0.068 Uiso 1 1 calc R U . . .
C78 C 0.5442(2) 0.56308(7) 0.73589(7) 0.0497(6) Uani 1 1 d . . . . .
O9 O 0.62560(16) 0.58898(5) 0.74079(5) 0.0531(4) Uani 1 1 d . . . . .
O10 O 0.43636(16) 0.56183(5) 0.74929(5) 0.0547(5) Uani 1 1 d . . . . .
Mn3 Mn 0.41392(3) 0.35271(2) 0.26476(2) 0.04718(12) Uani 1 1 d . . . . .
O13 O 1.2296(2) 0.44258(7) 0.19781(6) 0.0828(7) Uani 1 1 d . . . . .
O14 O 0.88432(19) 0.35976(6) 0.25552(6) 0.0695(6) Uani 1 1 d . . . . .
O15 O 0.4411(2) 0.29674(6) 0.27708(7) 0.0853(7) 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'
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
_geom_angle_publ_flag
O1 Mn1 O4 127.77(7) . 2_645 ?
O1 Mn1 O9 121.57(7) . 3_766 ?
O4 Mn1 O9 110.61(7) 2_645 3_766 ?
O1 Mn1 O6 87.38(8) . 3_766 ?
O4 Mn1 O6 94.92(8) 2_645 3_766 ?
O9 Mn1 O6 90.24(8) 3_766 3_766 ?
O1 Mn1 O13 89.56(9) . . ?
O4 Mn1 O13 92.64(9) 2_645 . ?
O9 Mn1 O13 85.24(9) 3_766 . ?
O6 Mn1 O13 172.18(9) 3_766 . ?
C1 O1 Mn1 119.80(17) . . ?
C1 O2 Mn2 151.89(19) . . ?
O2 C1 O1 122.0(2) . . ?
O2 C1 C2 120.6(2) . . ?
O1 C1 C2 117.5(2) . . ?
C7 C2 C3 118.3(3) . . ?
C7 C2 C1 121.3(2) . . ?
C3 C2 C1 120.4(2) . . ?
C4 C3 C2 121.4(2) . . ?
C3 C4 C5 120.8(2) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 C8 120.6(3) . . ?
C4 C5 C8 122.1(2) . . ?
C5 C6 C7 122.2(3) . . ?
C2 C7 C6 120.0(3) . . ?
C13 C8 C9 116.8(3) . . ?
C13 C8 C5 121.5(3) . . ?
C9 C8 C5 121.6(2) . . ?
C10 C9 C8 121.3(2) . . ?
C9 C10 C11 121.1(2) . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 N1 118.2(2) . . ?
C10 C11 N1 122.8(2) . . ?
C11 C12 C13 119.7(3) . . ?
C8 C13 C12 122.2(3) . . ?
C27 N1 C14 121.1(2) . . ?
C27 N1 C11 122.1(2) . . ?
C14 N1 C11 116.1(2) . . ?
C15 C14 N1 120.7(2) . . ?
C15 C14 C19 117.4(2) . . ?
N1 C14 C19 121.8(2) . . ?
C14 C15 C16 122.2(3) . . ?
C15 C16 C17 120.8(3) . . ?
C16 C17 C18 116.7(2) . . ?
C16 C17 C20 121.2(2) . . ?
C18 C17 C20 122.0(2) . . ?
C19 C18 C17 122.6(2) . . ?
C18 C19 C14 120.3(2) . . ?
C21 C20 C25 117.3(2) . . ?
C21 C20 C17 122.1(2) . . ?
C25 C20 C17 120.5(2) . . ?
C22 C21 C20 121.3(2) . . ?
C21 C22 C23 121.7(2) . . ?
C22 C23 C24 117.5(2) . . ?
C22 C23 C26 122.8(2) . . ?
C24 C23 C26 119.6(2) . . ?
C25 C24 C23 121.2(2) . . ?
C24 C25 C20 120.9(2) . . ?
O3 C26 O4 124.8(2) . . ?
O3 C26 C23 118.7(2) . . ?
O4 C26 C23 116.5(2) . . ?
C26 O3 Mn3 135.14(16) . 2 ?
C26 O4 Mn1 120.24(15) . 2_655 ?
C28 C27 C32 118.3(2) . . ?
C28 C27 N1 121.1(2) . . ?
C32 C27 N1 120.6(2) . . ?
C27 C28 C29 120.7(2) . . ?
C30 C29 C28 121.8(2) . . ?
C31 C30 C29 116.8(2) . . ?
C31 C30 C33 122.0(2) . . ?
C29 C30 C33 121.1(2) . . ?
C32 C31 C30 122.1(2) . . ?
C31 C32 C27 120.3(2) . . ?
C34 C33 C38 117.1(2) . . ?
C34 C33 C30 122.0(2) . . ?
C38 C33 C30 120.9(2) . . ?
C35 C34 C33 121.8(3) . . ?
C34 C35 C36 120.9(2) . . ?
C35 C36 C37 119.0(2) . . ?
C35 C36 C39 120.6(2) . . ?
C37 C36 C39 120.3(3) . . ?
C38 C37 C36 120.0(2) . . ?
C37 C38 C33 121.2(2) . . ?
O5 C39 O6 125.6(2) . . ?
O5 C39 C36 117.4(3) . . ?
O6 C39 C36 117.0(2) . . ?
C39 O5 Mn3 129.59(17) . 3_666 ?
C39 O6 Mn1 122.01(16) . 3_766 ?
O2 Mn2 O7 103.41(8) . . ?
O2 Mn2 O10 94.06(8) . 3_666 ?
O7 Mn2 O10 92.71(8) . 3_666 ?
O2 Mn2 O14 88.29(8) . . ?
O7 Mn2 O14 88.20(9) . . ?
O10 Mn2 O14 177.21(8) 3_666 . ?
O2 Mn2 O11 159.56(7) . 4_565 ?
O7 Mn2 O11 95.58(7) . 4_565 ?
O10 Mn2 O11 92.52(7) 3_666 4_565 ?
O14 Mn2 O11 84.77(8) . 4_565 ?
O2 Mn2 O12 103.09(8) . 4_565 ?
O7 Mn2 O12 151.23(8) . 4_565 ?
O10 Mn2 O12 96.40(8) 3_666 4_565 ?
O14 Mn2 O12 81.58(8) . 4_565 ?
O11 Mn2 O12 56.89(7) 4_565 4_565 ?
O2 Mn2 C65 130.58(8) . 4_565 ?
O7 Mn2 C65 123.27(9) . 4_565 ?
O10 Mn2 C65 98.64(8) 3_666 4_565 ?
O14 Mn2 C65 78.67(9) . 4_565 ?
O11 Mn2 C65 29.04(7) 4_565 4_565 ?
O12 Mn2 C65 28.26(8) 4_565 4_565 ?
C40 O7 Mn2 129.84(16) . . ?
C40 O8 Mn3 145.48(18) . . ?
O8 C40 O7 125.0(2) . . ?
O8 C40 C41 117.6(2) . . ?
O7 C40 C41 117.4(2) . . ?
C46 C41 C42 118.3(2) . . ?
C46 C41 C40 122.3(2) . . ?
C42 C41 C40 119.3(2) . . ?
C43 C42 C41 120.2(2) . . ?
C42 C43 C44 122.0(2) . . ?
C43 C44 C45 117.2(2) . . ?
C43 C44 C47 121.4(2) . . ?
C45 C44 C47 121.3(2) . . ?
C46 C45 C44 120.7(2) . . ?
C41 C46 C45 121.4(2) . . ?
C52 C47 C48 116.7(2) . . ?
C52 C47 C44 122.0(2) . . ?
C48 C47 C44 121.3(2) . . ?
C49 C48 C47 122.1(2) . . ?
C48 C49 C50 120.4(2) . . ?
C51 C50 C49 118.3(2) . . ?
C51 C50 N2 121.1(2) . . ?
C49 C50 N2 120.6(2) . . ?
C52 C51 C50 120.8(2) . . ?
C51 C52 C47 121.6(2) . . ?
C66 N2 C50 120.69(19) . . ?
C66 N2 C53 120.1(2) . . ?
C50 N2 C53 119.2(2) . . ?
C58 C53 C54 118.1(2) . . ?
C58 C53 N2 121.2(2) . . ?
C54 C53 N2 120.7(2) . . ?
C55 C54 C53 121.0(2) . . ?
C54 C55 C56 121.0(2) . . ?
C55 C56 C57 117.4(2) . . ?
C55 C56 C59 121.2(2) . . ?
C57 C56 C59 121.4(2) . . ?
C58 C57 C56 121.5(2) . . ?
C57 C58 C53 120.8(2) . . ?
C60 C59 C64 117.8(2) . . ?
C60 C59 C56 122.3(2) . . ?
C64 C59 C56 119.8(2) . . ?
C59 C60 C61 120.8(3) . . ?
C60 C61 C62 121.0(3) . . ?
C63 C62 C61 118.6(2) . . ?
C63 C62 C65 119.0(2) . . ?
C61 C62 C65 122.3(3) . . ?
C62 C63 C64 120.6(3) . . ?
C59 C64 C63 121.2(3) . . ?
O12 C65 O11 120.1(2) . . ?
O12 C65 C62 122.2(2) . . ?
O11 C65 C62 117.7(2) . . ?
O12 C65 Mn2 64.05(14) . 4_666 ?
O11 C65 Mn2 57.35(13) . 4_666 ?
C62 C65 Mn2 165.7(2) . 4_666 ?
C65 O11 Mn3 137.61(16) . 4_666 ?
C65 O11 Mn2 93.61(16) . 4_666 ?
Mn3 O11 Mn2 115.79(7) 4_666 4_666 ?
C65 O12 Mn2 87.69(16) . 4_666 ?
C71 C66 N2 120.6(2) . . ?
C71 C66 C67 117.7(2) . . ?
N2 C66 C67 121.6(2) . . ?
C68 C67 C66 120.7(2) . . ?
C67 C68 C69 122.5(2) . . ?
C68 C69 C70 116.5(2) . . ?
C68 C69 C72 122.3(2) . . ?
C70 C69 C72 121.2(2) . . ?
C71 C70 C69 121.5(2) . . ?
C70 C71 C66 121.0(2) . . ?
C77 C72 C73 117.2(2) . . ?
C77 C72 C69 121.9(2) . . ?
C73 C72 C69 120.8(2) . . ?
C72 C73 C74 120.2(3) . . ?
C75 C74 C73 121.7(2) . . ?
C74 C75 C76 118.3(2) . . ?
C74 C75 C78 121.6(2) . . ?
C76 C75 C78 120.1(3) . . ?
C75 C76 C77 119.9(3) . . ?
C72 C77 C76 122.6(3) . . ?
O10 C78 O9 122.9(2) . . ?
O10 C78 C75 119.7(2) . . ?
O9 C78 C75 117.5(2) . . ?
C78 O9 Mn1 123.95(17) . 3_766 ?
C78 O9 Mn3 128.69(17) . 3_666 ?
Mn1 O9 Mn3 107.37(8) 3_766 3_666 ?
C78 O10 Mn2 129.74(18) . 3_666 ?
O8 Mn3 O5 89.68(7) . 3_666 ?
O8 Mn3 O11 88.70(7) . 4_565 ?
O5 Mn3 O11 176.61(8) 3_666 4_565 ?
O8 Mn3 O3 169.31(9) . 2_545 ?
O5 Mn3 O3 90.26(7) 3_666 2_545 ?
O11 Mn3 O3 91.88(7) 4_565 2_545 ?
O8 Mn3 O15 92.18(10) . . ?
O5 Mn3 O15 84.32(8) 3_666 . ?
O11 Mn3 O15 92.76(8) 4_565 . ?
O3 Mn3 O15 98.45(10) 2_545 . ?
O8 Mn3 O9 83.34(8) . 3_666 ?
O5 Mn3 O9 88.97(7) 3_666 3_666 ?
O11 Mn3 O9 93.80(7) 4_565 3_666 ?
O3 Mn3 O9 85.98(7) 2_545 3_666 ?
O15 Mn3 O9 171.96(8) . 3_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.0659(18) . ?
Mn1 O4 2.1046(18) 2_645 ?
Mn1 O9 2.1421(18) 3_766 ?
Mn1 O6 2.1444(19) 3_766 ?
Mn1 O13 2.176(2) . ?
O1 C1 1.265(3) . ?
O2 C1 1.256(3) . ?
O2 Mn2 2.0831(19) . ?
C1 C2 1.493(4) . ?
C2 C7 1.367(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.370(4) . ?
C5 C8 1.487(4) . ?
C6 C7 1.392(5) . ?
C8 C13 1.366(4) . ?
C8 C9 1.390(4) . ?
C9 C10 1.369(4) . ?
C10 C11 1.382(3) . ?
C11 C12 1.356(4) . ?
C11 N1 1.435(3) . ?
C12 C13 1.403(5) . ?
N1 C27 1.407(3) . ?
N1 C14 1.408(3) . ?
C14 C15 1.368(4) . ?
C14 C19 1.411(3) . ?
C15 C16 1.385(4) . ?
C16 C17 1.393(4) . ?
C17 C18 1.393(4) . ?
C17 C20 1.467(4) . ?
C18 C19 1.366(4) . ?
C20 C21 1.400(4) . ?
C20 C25 1.410(3) . ?
C21 C22 1.378(4) . ?
C22 C23 1.390(3) . ?
C23 C24 1.403(4) . ?
C23 C26 1.485(3) . ?
C24 C25 1.383(4) . ?
C26 O3 1.256(3) . ?
C26 O4 1.283(3) . ?
O3 Mn3 2.1548(18) 2 ?
C27 C28 1.386(4) . ?
C27 C32 1.393(4) . ?
C28 C29 1.390(4) . ?
C29 C30 1.389(4) . ?
C30 C31 1.389(4) . ?
C30 C33 1.481(4) . ?
C31 C32 1.386(4) . ?
C33 C34 1.396(4) . ?
C33 C38 1.414(4) . ?
C34 C35 1.375(4) . ?
C35 C36 1.383(4) . ?
C36 C37 1.400(4) . ?
C36 C39 1.508(4) . ?
C37 C38 1.389(4) . ?
C39 O5 1.248(3) . ?
C39 O6 1.264(3) . ?
O5 Mn3 2.1513(18) 3_666 ?
Mn2 O7 2.0946(19) . ?
Mn2 O10 2.1748(18) 3_666 ?
Mn2 O14 2.212(2) . ?
Mn2 O11 2.2214(18) 4_565 ?
Mn2 O12 2.3693(19) 4_565 ?
Mn2 C65 2.633(3) 4_565 ?
O7 C40 1.274(3) . ?
O8 C40 1.244(3) . ?
O8 Mn3 2.1270(19) . ?
C40 C41 1.488(4) . ?
C41 C46 1.375(3) . ?
C41 C42 1.401(4) . ?
C42 C43 1.367(4) . ?
C43 C44 1.392(3) . ?
C44 C45 1.400(4) . ?
C44 C47 1.479(4) . ?
C45 C46 1.377(4) . ?
C47 C52 1.397(3) . ?
C47 C48 1.411(3) . ?
C48 C49 1.371(4) . ?
C49 C50 1.399(3) . ?
C50 C51 1.397(3) . ?
C50 N2 1.415(3) . ?
C51 C52 1.383(4) . ?
N2 C66 1.412(3) . ?
N2 C53 1.418(3) . ?
C53 C58 1.388(3) . ?
C53 C54 1.393(4) . ?
C54 C55 1.386(3) . ?
C55 C56 1.393(4) . ?
C56 C57 1.398(4) . ?
C56 C59 1.490(3) . ?
C57 C58 1.380(4) . ?
C59 C60 1.383(4) . ?
C59 C64 1.390(4) . ?
C60 C61 1.386(4) . ?
C61 C62 1.387(4) . ?
C62 C63 1.370(4) . ?
C62 C65 1.483(4) . ?
C63 C64 1.392(4) . ?
C65 O12 1.248(3) . ?
C65 O11 1.281(3) . ?
O11 Mn3 2.1519(17) 4_666 ?
C66 C71 1.393(4) . ?
C66 C67 1.414(3) . ?
C67 C68 1.363(4) . ?
C68 C69 1.406(4) . ?
C69 C70 1.407(3) . ?
C69 C72 1.482(3) . ?
C70 C71 1.386(3) . ?
C72 C77 1.382(4) . ?
C72 C73 1.400(4) . ?
C73 C74 1.404(4) . ?
C74 C75 1.379(4) . ?
C75 C76 1.390(4) . ?
C75 C78 1.466(4) . ?
C76 C77 1.396(4) . ?
C78 O10 1.263(3) . ?
C78 O9 1.280(3) . ?
O9 Mn3 2.236(2) 3_666 ?
Mn3 O15 2.170(2) . ?
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
1 -0.007 0.000 0.000 528.8 41.1
2 0.870 0.000 0.500 4134.1 176.1
3 0.437 0.500 1.000 4134.6 176.1
4 -0.021 0.500 0.500 528.8 40.9
