#------------------------------------------------------------------------------
#$Date: 2016-03-13 15:30:24 +0200 (Sun, 13 Mar 2016) $
#$Revision: 178182 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/28/1542825.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_1542825
loop_
_publ_author_name
'Bajpai, Alankriti'
'Mukhopadhyay, Arindam'
'Krishna, Manchugondanahalli Shivakumar'
'Govardhan, Savitha'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 A fluorescent paramagnetic Mn metal--organic framework based on
 semi-rigid pyrene tetracarboxylic acid: sensing of solvent polarity and
 explosive nitroaromatics
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first              552
_journal_page_last               562
_journal_paper_doi               10.1107/S2052252515012506
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C59  H53  Mn2 N O15, 2(C3 H7 N O)'
_chemical_formula_sum            'C65 H67 Mn2 N3 O17'
_chemical_formula_weight         1272.10
_chemical_name_systematic
;
1,3,6,8-tetrakis(2,6-dimethyl-4-(?-carboxy)methoxyphenyl)pyrene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-14 # Formatted by IUCr publCIF system
;
_cell_angle_alpha                90
_cell_angle_beta                 104.1470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6786(11)
_cell_length_b                   22.7703(13)
_cell_length_c                   14.8344(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6445.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.083
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         16040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.1062
_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)+(0.1728P)²+6.0889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2780
_refine_ls_wR_factor_ref         0.3136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8829
_reflns_number_total             16040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ed5005.cif
_cod_data_source_block           Mn-L
_cod_database_code               1542825
_publcif_datablock.id            {7943f7c8-d163-4e8e-acd2-fc55003122f7}
_shelx_shelxl_version_number     2014/7
_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.
;
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mn1 Mn 0.03055(3) 0.56962(3) 0.53378(5) 0.0190(2) Uani 1 1 d . .
Mn2 Mn 0.05714(4) 0.56069(5) 0.78814(6) 0.0442(3) Uani 1 1 d . .
O1 O 0.03715(16) 0.47835(14) 0.5864(2) 0.0215(7) Uani 1 1 d . .
O2 O 0.09472(19) 0.48328(17) 0.7361(3) 0.0340(9) Uani 1 1 d . .
O3 O 0.17863(18) 0.39166(16) 0.7226(3) 0.0393(11) Uani 1 1 d . .
O4 O 0.87964(17) 0.45045(16) 0.5164(3) 0.0302(8) Uani 1 1 d . .
O5 O 0.8917(2) 0.3930(3) 0.6413(3) 0.0616(15) Uani 1 1 d . .
O6 O 0.78568(19) 0.4509(2) 0.6907(3) 0.0383(10) Uani 1 1 d . .
O7 O 0.93947(17) 0.90900(16) 1.0817(3) 0.0288(8) Uani 1 1 d . .
O8 O 0.9524(2) 0.9356(3) 1.2273(3) 0.0655(16) Uani 1 1 d . .
O9 O 0.09510(18) 0.89191(17) 1.1597(3) 0.0336(9) Uani 1 1 d . .
O10 O 0.1579(3) 0.8933(2) 1.3032(3) 0.0550(13) Uani 1 1 d . .
O11 O 0.19978(18) 0.83328(17) 1.1058(3) 0.0327(9) Uani 1 1 d . .
O12 O 0.02186(18) 0.65268(16) 0.4568(3) 0.0321(9) Uani 1 1 d . .
O13 O 0.0774(4) 0.5311(5) 0.9227(5) 0.138(2) Uani 1 1 d . .
O16 O 0.80262(18) 0.89089(19) 1.0637(3) 0.0369(10) Uani 1 1 d . .
N3 N 0.1440(5) 0.4561(6) 1.0228(6) 0.138(2) Uani 1 1 d . .
C1 C 0.0822(2) 0.4597(2) 0.6582(4) 0.0252(11) Uani 1 1 d . .
C2 C 0.1223(3) 0.4054(2) 0.6429(4) 0.0376(14) Uani 1 1 d . .
H2A H 0.0903 0.3723 0.6297 0.045 Uiso 1 1 calc R U
H2B H 0.1415 0.4114 0.5893 0.045 Uiso 1 1 calc R U
C3 C 0.2367(2) 0.4261(2) 0.7374(4) 0.0226(10) Uani 1 1 d . .
C4 C 0.2908(2) 0.4105(2) 0.8133(4) 0.0224(10) Uani 1 1 d . .
H4 H 0.2850 0.3788 0.8503 0.027 Uiso 1 1 calc R U
C5 C 0.3532(2) 0.4418(2) 0.8344(3) 0.0179(9) Uani 1 1 d . .
C6 C 0.3611(2) 0.48931(19) 0.7777(3) 0.0148(9) Uani 1 1 d . .
C7 C 0.3071(2) 0.5042(2) 0.7022(3) 0.0187(10) Uani 1 1 d . .
C8 C 0.2446(2) 0.4734(2) 0.6815(3) 0.0229(11) Uani 1 1 d . .
H8 H 0.2084 0.4841 0.6311 0.028 Uiso 1 1 calc R U
C9 C 0.3156(3) 0.5536(3) 0.6372(4) 0.0327(13) Uani 1 1 d . .
H9A H 0.2702 0.5665 0.6027 0.049 Uiso 1 1 calc R U
H9B H 0.3419 0.5398 0.5948 0.049 Uiso 1 1 calc R U
H9C H 0.3399 0.5858 0.6728 0.049 Uiso 1 1 calc R U
C10 C 0.4116(2) 0.4227(2) 0.9142(3) 0.0235(10) Uani 1 1 d . .
H10A H 0.4331 0.4565 0.9480 0.035 Uiso 1 1 calc R U
H10B H 0.4459 0.4014 0.8910 0.035 Uiso 1 1 calc R U
H10C H 0.3932 0.3977 0.9548 0.035 Uiso 1 1 calc R U
C11 C 0.4262(2) 0.52635(19) 0.7996(3) 0.0159(9) Uani 1 1 d . .
C12 C 0.4857(2) 0.5082(2) 0.7746(3) 0.0191(10) Uani 1 1 d . .
H12 H 0.4851 0.4720 0.7455 0.023 Uiso 1 1 calc R U
C13 C 0.5467(2) 0.5412(2) 0.7904(3) 0.0184(10) Uani 1 1 d . .
C14 C 0.5483(2) 0.5967(2) 0.8332(3) 0.0189(10) Uani 1 1 d . .
C15 C 0.4881(2) 0.61630(19) 0.8612(3) 0.0138(9) Uani 1 1 d . .
C16 C 0.4266(2) 0.58052(19) 0.8442(3) 0.0137(9) Uani 1 1 d . .
C17 C 0.3669(2) 0.6016(2) 0.8744(3) 0.0170(9) Uani 1 1 d . .
H17 H 0.3265 0.5787 0.8635 0.020 Uiso 1 1 calc R U
C18 C 0.3679(2) 0.6541(2) 0.9186(3) 0.0185(10) Uani 1 1 d . .
H18 H 0.3284 0.6663 0.9374 0.022 Uiso 1 1 calc R U
C19 C 0.4288(2) 0.69103(19) 0.9367(3) 0.0158(9) Uani 1 1 d . .
C20 C 0.4887(2) 0.6716(2) 0.9081(3) 0.0155(9) Uani 1 1 d . .
C21 C 0.5506(2) 0.7069(2) 0.9257(3) 0.0162(9) Uani 1 1 d . .
C22 C 0.6097(2) 0.6860(2) 0.8952(3) 0.0200(10) Uani 1 1 d . .
H22 H 0.6502 0.7087 0.9061 0.024 Uiso 1 1 calc R U
C23 C 0.6083(2) 0.6339(2) 0.8507(3) 0.0193(10) Uani 1 1 d . .
H23 H 0.6475 0.6221 0.8310 0.023 Uiso 1 1 calc R U
C24 C 0.5515(2) 0.7604(2) 0.9743(3) 0.0178(9) Uani 1 1 d . .
C25 C 0.4920(2) 0.7780(2) 1.0009(3) 0.0216(10) Uani 1 1 d . .
H25 H 0.4931 0.8136 1.0318 0.026 Uiso 1 1 calc R U
C26 C 0.4306(2) 0.7449(2) 0.9840(3) 0.0203(10) Uani 1 1 d . .
C27 C 0.3117(4) 0.8052(4) 0.8563(5) 0.058(2) Uani 1 1 d . .
H27A H 0.2653 0.8163 0.8231 0.088 Uiso 1 1 calc R U
H27B H 0.3251 0.7698 0.8302 0.088 Uiso 1 1 calc R U
H27C H 0.3440 0.8361 0.8515 0.088 Uiso 1 1 calc R U
C28 C 0.3694(2) 0.7671(2) 1.0176(3) 0.0208(10) Uani 1 1 d . .
C29 C 0.3695(3) 0.7611(3) 1.1099(4) 0.0357(13) Uani 1 1 d . .
C30 C 0.4298(4) 0.7319(4) 1.1770(5) 0.065(2) Uani 1 1 d . .
H30A H 0.4233 0.7349 1.2390 0.097 Uiso 1 1 calc R U
H30B H 0.4728 0.7508 1.1742 0.097 Uiso 1 1 calc R U
H30C H 0.4317 0.6912 1.1607 0.097 Uiso 1 1 calc R U
C31 C 0.3134(3) 0.7833(3) 1.1420(4) 0.0376(14) Uani 1 1 d . .
H31 H 0.3139 0.7808 1.2047 0.045 Uiso 1 1 calc R U
C32 C 0.2570(3) 0.8092(2) 1.0801(4) 0.0280(12) Uani 1 1 d . .
C33 C 0.2575(3) 0.8153(2) 0.9896(4) 0.0321(13) Uani 1 1 d . .
H33 H 0.2198 0.8333 0.9488 0.038 Uiso 1 1 calc R U
C34 C 0.3131(3) 0.7952(2) 0.9570(4) 0.0318(12) Uani 1 1 d . .
C35 C 0.2050(3) 0.8375(3) 1.2015(4) 0.0365(14) Uani 1 1 d . .
H35A H 0.2507 0.8528 1.2325 0.044 Uiso 1 1 calc R U
H35B H 0.2002 0.7988 1.2265 0.044 Uiso 1 1 calc R U
C36 C 0.1482(3) 0.8779(2) 1.2202(4) 0.0336(13) Uani 1 1 d . .
C37 C 0.6165(2) 0.7960(2) 1.0001(3) 0.0224(10) Uani 1 1 d . .
C38 C 0.6349(2) 0.8343(2) 0.9359(3) 0.0227(10) Uani 1 1 d . .
C39 C 0.6971(3) 0.8655(2) 0.9610(4) 0.0279(11) Uani 1 1 d . .
H39 H 0.7095 0.8906 0.9182 0.033 Uiso 1 1 calc R U
C40 C 0.7413(3) 0.8598(2) 1.0495(4) 0.0295(12) Uani 1 1 d . .
C41 C 0.7227(3) 0.8235(2) 1.1139(4) 0.0291(12) Uani 1 1 d . .
H41 H 0.7518 0.8204 1.1734 0.035 Uiso 1 1 calc R U
C43 C 0.6605(3) 0.7912(2) 1.0902(4) 0.0257(11) Uani 1 1 d . .
C44 C 0.6418(3) 0.7522(3) 1.1624(4) 0.0328(13) Uani 1 1 d . .
H44A H 0.6830 0.7447 1.2110 0.049 Uiso 1 1 calc R U
H44B H 0.6233 0.7158 1.1343 0.049 Uiso 1 1 calc R U
H44C H 0.6073 0.7714 1.1879 0.049 Uiso 1 1 calc R U
C45 C 0.5871(3) 0.8428(2) 0.8415(4) 0.0314(12) Uani 1 1 d . .
H45A H 0.6049 0.8737 0.8097 0.047 Uiso 1 1 calc R U
H45B H 0.5411 0.8531 0.8477 0.047 Uiso 1 1 calc R U
H45C H 0.5846 0.8071 0.8065 0.047 Uiso 1 1 calc R U
C46 C 0.8460(3) 0.8926(3) 1.1545(4) 0.0421(16) Uani 1 1 d . .
H46A H 0.8489 0.8537 1.1819 0.050 Uiso 1 1 calc R U
H46B H 0.8259 0.9189 1.1925 0.050 Uiso 1 1 calc R U
C47 C 0.9197(3) 0.9140(3) 1.1527(4) 0.0354(14) Uani 1 1 d . .
C48 C 0.6094(2) 0.5182(2) 0.7618(3) 0.0207(10) Uani 1 1 d . .
C49 C 0.6194(2) 0.5307(2) 0.6738(3) 0.0240(11) Uani 1 1 d . .
C50 C 0.6783(2) 0.5082(2) 0.6480(3) 0.0264(11) Uani 1 1 d . .
H50 H 0.6852 0.5166 0.5896 0.032 Uiso 1 1 calc R U
C51 C 0.7260(3) 0.4736(2) 0.7089(4) 0.0279(12) Uani 1 1 d . .
C52 C 0.7154(3) 0.4612(3) 0.7947(4) 0.0427(16) Uani 1 1 d . .
H52 H 0.7474 0.4374 0.8350 0.051 Uiso 1 1 calc R U
C53 C 0.6581(3) 0.4831(3) 0.8230(4) 0.0383(14) Uani 1 1 d . .
C54 C 0.6485(4) 0.4685(4) 0.9176(5) 0.076(3) Uani 1 1 d . .
H54A H 0.6881 0.4464 0.9514 0.114 Uiso 1 1 calc R U
H54B H 0.6066 0.4457 0.9114 0.114 Uiso 1 1 calc R U
H54C H 0.6446 0.5042 0.9505 0.114 Uiso 1 1 calc R U
C55 C 0.5676(3) 0.5671(3) 0.6071(4) 0.0438(16) Uani 1 1 d . .
H55A H 0.5820 0.5709 0.5501 0.066 Uiso 1 1 calc R U
H55B H 0.5649 0.6054 0.6333 0.066 Uiso 1 1 calc R U
H55C H 0.5224 0.5487 0.5950 0.066 Uiso 1 1 calc R U
C56 C 0.7959(3) 0.4618(3) 0.6010(4) 0.0335(13) Uani 1 1 d . .
H56A H 0.7983 0.5038 0.5918 0.040 Uiso 1 1 calc R U
H56B H 0.7560 0.4467 0.5547 0.040 Uiso 1 1 calc R U
C57 C 0.8628(2) 0.4331(3) 0.5873(4) 0.0305(12) Uani 1 1 d . .
C58 C 0.1320(6) 0.4848(7) 0.9423(7) 0.138(2) Uani 1 1 d . .
H58 H 0.1576 0.4760 0.8990 0.166 Uiso 1 1 calc R U
C59 C 0.1997(6) 0.4173(7) 1.0464(7) 0.138(2) Uani 1 1 d . .
H59A H 0.2067 0.4060 1.1103 0.207 Uiso 1 1 calc R U
H59B H 0.2414 0.4360 1.0376 0.207 Uiso 1 1 calc R U
H59C H 0.1898 0.3831 1.0076 0.207 Uiso 1 1 calc R U
C60 C 0.1080(6) 0.4645(7) 1.0924(7) 0.138(2) Uani 1 1 d . .
H60A H 0.0691 0.4379 1.0829 0.207 Uiso 1 1 calc R U
H60B H 0.0912 0.5042 1.0899 0.207 Uiso 1 1 calc R U
H60C H 0.1392 0.4573 1.1521 0.207 Uiso 1 1 calc R U
O15 O 0.0629(3) 0.7525(3) 0.5593(6) 0.0956(13) Uani 1 1 d . .
N1 N 0.1476(4) 0.8184(4) 0.5600(7) 0.0956(13) Uani 1 1 d . .
C61 C 0.1114(5) 0.7750(4) 0.5295(9) 0.0956(13) Uani 1 1 d . .
H61 H 0.1213 0.7568 0.4780 0.115 Uiso 1 1 calc R U
C62 C 0.2017(5) 0.8430(4) 0.5164(8) 0.0956(13) Uani 1 1 d . .
H62A H 0.2445 0.8488 0.5632 0.143 Uiso 1 1 calc R U
H62B H 0.1858 0.8799 0.4876 0.143 Uiso 1 1 calc R U
H62C H 0.2099 0.8161 0.4703 0.143 Uiso 1 1 calc R U
C63 C 0.1331(5) 0.8513(4) 0.6394(8) 0.0956(13) Uani 1 1 d . .
H63A H 0.1734 0.8498 0.6911 0.143 Uiso 1 1 calc R U
H63B H 0.0938 0.8338 0.6571 0.143 Uiso 1 1 calc R U
H63C H 0.1225 0.8914 0.6217 0.143 Uiso 1 1 calc R U
O14 O -0.0939(5) 0.7981(5) 0.3171(10) 0.195(4) Uani 1 1 d . .
N2 N -0.1361(7) 0.7553(6) 0.4373(12) 0.195(4) Uani 1 1 d . .
C64 C -0.2043(8) 0.7440(7) 0.3676(13) 0.195(4) Uani 1 1 d . .
H64A H -0.1955 0.7235 0.3151 0.293 Uiso 1 1 calc R U
H64B H -0.2269 0.7807 0.3475 0.293 Uiso 1 1 calc R U
H64C H -0.2341 0.7206 0.3958 0.293 Uiso 1 1 calc R U
C66 C -0.1135(8) 0.7343(7) 0.5383(13) 0.195(4) Uani 1 1 d . .
H66A H -0.0752 0.7580 0.5717 0.293 Uiso 1 1 calc R U
H66B H -0.0989 0.6940 0.5398 0.293 Uiso 1 1 calc R U
H66C H -0.1522 0.7377 0.5668 0.293 Uiso 1 1 calc R U
O17 O 0.0321(5) 0.6472(6) 0.8435(10) 0.234(8) Uani 1 1 d . .
C67 C -0.0881(9) 0.7776(8) 0.3907(15) 0.195(4) Uani 1 1 d . .
H67 H -0.0419 0.7757 0.4255 0.234 Uiso 1 1 calc R U
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'
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'
H H 0.0000 0.0000 '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
O4 Mn1 O7 178.78(15) 3_666 4_475
O4 Mn1 O9 91.52(14) 3_666 4_575
O7 Mn1 O9 89.06(14) 4_475 4_575
O4 Mn1 O12 88.21(14) 3_666 .
O7 Mn1 O12 90.68(14) 4_475 .
O9 Mn1 O12 93.15(15) 4_575 .
O4 Mn1 O1 86.52(13) 3_666 .
O7 Mn1 O1 94.49(13) 4_475 .
O9 Mn1 O1 95.97(14) 4_575 .
O12 Mn1 O1 169.58(14) . .
O4 Mn1 O1 90.01(13) 3_666 3_566
O7 Mn1 O1 89.53(13) 4_475 3_566
O9 Mn1 O1 173.78(14) 4_575 3_566
O12 Mn1 O1 92.93(13) . 3_566
O1 Mn1 O1 78.10(13) . 3_566
O8 Mn2 O13 112.2(3) 4_475 .
O8 Mn2 O2 106.1(2) 4_475 .
O13 Mn2 O2 94.5(3) . .
O8 Mn2 O10 144.2(2) 4_475 4_575
O13 Mn2 O10 95.9(2) . 4_575
O2 Mn2 O10 92.66(17) . 4_575
O8 Mn2 O17 80.5(3) 4_475 .
O13 Mn2 O17 86.6(5) . .
O2 Mn2 O17 172.2(3) . .
O10 Mn2 O17 79.5(3) 4_575 .
O8 Mn2 O9 96.00(16) 4_475 4_575
O13 Mn2 O9 151.0(2) . 4_575
O2 Mn2 O9 83.34(14) . 4_575
O10 Mn2 O9 55.53(14) 4_575 4_575
O17 Mn2 O9 91.9(5) . 4_575
C1 O1 Mn1 125.0(3) . .
C1 O1 Mn1 131.2(3) . 3_566
Mn1 O1 Mn1 101.89(13) . 3_566
C1 O2 Mn2 133.5(3) . .
C3 O3 C2 117.1(4) . .
C57 O4 Mn1 130.1(4) . 3_666
C51 O6 C56 116.4(4) . .
C47 O7 Mn1 137.7(4) . 4_676
C47 O8 Mn2 131.3(4) . 4_676
C36 O9 Mn1 159.7(4) . 4_576
C36 O9 Mn2 85.1(3) . 4_576
Mn1 O9 Mn2 105.37(15) 4_576 4_576
C36 O10 Mn2 96.7(4) . 4_576
C32 O11 C35 116.3(4) . .
C58 O13 Mn2 112.5(7) . .
C40 O16 C46 117.7(4) . .
C58 N3 C59 119.7(12) . .
C58 N3 C60 125.7(14) . .
C59 N3 C60 114.4(10) . .
O2 C1 O1 124.7(5) . .
O2 C1 C2 120.0(5) . .
O1 C1 C2 115.3(5) . .
O3 C2 C1 112.2(5) . .
O3 C2 H2A 109.2 . .
C1 C2 H2A 109.2 . .
O3 C2 H2B 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
O3 C3 C8 124.2(4) . .
O3 C3 C4 115.5(4) . .
C8 C3 C4 120.3(4) . .
C5 C4 C3 120.7(4) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 118.9(4) . .
C4 C5 C10 119.6(4) . .
C6 C5 C10 121.5(4) . .
C7 C6 C5 119.9(4) . .
C7 C6 C11 118.9(4) . .
C5 C6 C11 121.2(4) . .
C8 C7 C6 121.3(4) . .
C8 C7 C9 117.7(4) . .
C6 C7 C9 120.9(4) . .
C7 C8 C3 118.9(4) . .
C7 C8 H8 120.6 . .
C3 C8 H8 120.6 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C16 119.0(4) . .
C12 C11 C6 120.7(4) . .
C16 C11 C6 120.3(4) . .
C11 C12 C13 123.4(4) . .
C11 C12 H12 118.3 . .
C13 C12 H12 118.3 . .
C12 C13 C14 119.0(4) . .
C12 C13 C48 120.1(4) . .
C14 C13 C48 120.9(4) . .
C13 C14 C15 119.1(4) . .
C13 C14 C23 122.7(4) . .
C15 C14 C23 118.2(4) . .
C14 C15 C16 120.0(4) . .
C14 C15 C20 120.5(4) . .
C16 C15 C20 119.5(4) . .
C11 C16 C15 119.6(4) . .
C11 C16 C17 122.0(4) . .
C15 C16 C17 118.4(4) . .
C18 C17 C16 121.7(4) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C17 C18 C19 121.2(4) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C26 C19 C20 119.9(4) . .
C26 C19 C18 121.4(4) . .
C20 C19 C18 118.6(4) . .
C19 C20 C21 120.3(4) . .
C19 C20 C15 120.6(4) . .
C21 C20 C15 119.1(4) . .
C24 C21 C20 118.7(4) . .
C24 C21 C22 122.6(4) . .
C20 C21 C22 118.7(4) . .
C23 C22 C21 121.6(4) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C14 121.8(4) . .
C22 C23 H23 119.1 . .
C14 C23 H23 119.1 . .
C25 C24 C21 119.3(4) . .
C25 C24 C37 120.4(4) . .
C21 C24 C37 120.3(4) . .
C24 C25 C26 123.4(4) . .
C24 C25 H25 118.3 . .
C26 C25 H25 118.3 . .
C25 C26 C19 118.3(4) . .
C25 C26 C28 119.3(4) . .
C19 C26 C28 122.4(4) . .
C34 C27 H27A 109.5 . .
C34 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C34 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C34 119.6(5) . .
C29 C28 C26 119.5(5) . .
C34 C28 C26 120.9(5) . .
C28 C29 C31 119.5(5) . .
C28 C29 C30 120.7(5) . .
C31 C29 C30 119.7(6) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C29 119.9(5) . .
C32 C31 H31 120.0 . .
C29 C31 H31 120.0 . .
C33 C32 O11 115.9(5) . .
C33 C32 C31 120.1(5) . .
O11 C32 C31 123.9(5) . .
C32 C33 C34 120.9(5) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C33 C34 C28 119.9(5) . .
C33 C34 C27 118.3(5) . .
C28 C34 C27 121.8(5) . .
O11 C35 C36 110.5(4) . .
O11 C35 H35A 109.5 . .
C36 C35 H35A 109.5 . .
O11 C35 H35B 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
O9 C36 O10 122.6(5) . .
O9 C36 C35 123.3(5) . .
O10 C36 C35 114.0(5) . .
C38 C37 C43 119.5(4) . .
C38 C37 C24 120.9(4) . .
C43 C37 C24 119.6(4) . .
C39 C38 C37 119.6(5) . .
C39 C38 C45 119.8(5) . .
C37 C38 C45 120.6(4) . .
C38 C39 C40 120.9(5) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
O16 C40 C41 125.2(5) . .
O16 C40 C39 114.8(5) . .
C41 C40 C39 119.9(4) . .
C40 C41 C43 120.4(5) . .
C40 C41 H41 119.8 . .
C43 C41 H41 119.8 . .
C41 C43 C37 119.7(5) . .
C41 C43 C44 118.8(5) . .
C37 C43 C44 121.5(4) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C38 C45 H45A 109.5 . .
C38 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C38 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O16 C46 C47 110.2(5) . .
O16 C46 H46A 109.6 . .
C47 C46 H46A 109.6 . .
O16 C46 H46B 109.6 . .
C47 C46 H46B 109.6 . .
H46A C46 H46B 108.1 . .
O7 C47 O8 127.4(5) . .
O7 C47 C46 119.3(5) . .
O8 C47 C46 113.3(5) . .
C49 C48 C53 119.5(4) . .
C49 C48 C13 120.6(4) . .
C53 C48 C13 119.9(4) . .
C48 C49 C50 119.7(4) . .
C48 C49 C55 120.3(4) . .
C50 C49 C55 120.0(5) . .
C51 C50 C49 120.3(4) . .
C51 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C52 C51 O6 116.0(5) . .
C52 C51 C50 119.6(4) . .
O6 C51 C50 124.4(5) . .
C51 C52 C53 121.7(5) . .
C51 C52 H52 119.1 . .
C53 C52 H52 119.1 . .
C52 C53 C48 119.2(5) . .
C52 C53 C54 120.1(5) . .
C48 C53 C54 120.7(5) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C49 C55 H55A 109.5 . .
C49 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C49 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O6 C56 C57 112.1(5) . .
O6 C56 H56A 109.2 . .
C57 C56 H56A 109.2 . .
O6 C56 H56B 109.2 . .
C57 C56 H56B 109.2 . .
H56A C56 H56B 107.9 . .
O4 C57 O5 126.8(5) . .
O4 C57 C56 113.2(5) . .
O5 C57 C56 119.7(5) . .
N3 C58 O13 119.0(12) . .
N3 C58 H58 120.5 . .
O13 C58 H58 120.5 . .
N3 C59 H59A 109.5 . .
N3 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N3 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N3 C60 H60A 109.5 . .
N3 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N3 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C61 N1 C63 119.2(9) . .
C61 N1 C62 123.5(10) . .
C63 N1 C62 117.1(8) . .
N1 C61 O15 128.1(12) . .
N1 C61 H61 116.0 . .
O15 C61 H61 116.0 . .
N1 C62 H62A 109.5 . .
N1 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N1 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N1 C63 H63A 109.5 . .
N1 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N1 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C67 N2 C64 108.7(15) . .
C67 N2 C66 121.9(14) . .
C64 N2 C66 128.1(12) . .
N2 C64 H64A 109.5 . .
N2 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N2 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N2 C66 H66A 109.5 . .
N2 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N2 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O14 C67 N2 133.3(17) . .
O14 C67 H67 113.3 . .
N2 C67 H67 113.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.128(3) 3_666
Mn1 O7 2.140(3) 4_475
Mn1 O9 2.171(4) 4_575
Mn1 O12 2.194(4) .
Mn1 O1 2.212(3) .
Mn1 O1 2.232(3) 3_566
Mn2 O8 2.040(4) 4_475
Mn2 O13 2.052(7) .
Mn2 O2 2.128(4) .
Mn2 O10 2.205(5) 4_575
Mn2 O17 2.235(9) .
Mn2 O9 2.459(4) 4_575
O1 C1 1.281(6) .
O1 Mn1 2.232(3) 3_566
O2 C1 1.243(6) .
O3 C3 1.359(6) .
O3 C2 1.444(6) .
O4 C57 1.241(6) .
O4 Mn1 2.128(3) 3_666
O5 C57 1.255(7) .
O6 C51 1.370(6) .
O6 C56 1.415(6) .
O7 C47 1.213(6) .
O7 Mn1 2.140(3) 4_676
O8 C47 1.238(7) .
O8 Mn2 2.040(4) 4_676
O9 C36 1.242(7) .
O9 Mn1 2.170(4) 4_576
O9 Mn2 2.459(4) 4_576
O10 C36 1.249(7) .
O10 Mn2 2.205(5) 4_576
O11 C32 1.386(6) .
O11 C35 1.401(6) .
O13 C58 1.483(17) .
O16 C40 1.370(6) .
O16 C46 1.409(7) .
N3 C58 1.331(14) .
N3 C59 1.385(17) .
N3 C60 1.400(14) .
C1 C2 1.513(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.391(7) .
C3 C4 1.393(7) .
C4 C5 1.388(6) .
C4 H4 0.9300 .
C5 C6 1.402(6) .
C5 C10 1.499(6) .
C6 C7 1.385(6) .
C6 C11 1.501(6) .
C7 C8 1.385(7) .
C7 C9 1.517(7) .
C8 H8 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.377(6) .
C11 C16 1.399(6) .
C12 C13 1.386(6) .
C12 H12 0.9300 .
C13 C14 1.410(7) .
C13 C48 1.494(6) .
C14 C15 1.420(6) .
C14 C23 1.425(6) .
C15 C16 1.429(6) .
C15 C20 1.438(6) .
C16 C17 1.438(6) .
C17 C18 1.363(6) .
C17 H17 0.9300 .
C18 C19 1.434(6) .
C18 H18 0.9300 .
C19 C26 1.409(6) .
C19 C20 1.418(6) .
C20 C21 1.428(6) .
C21 C24 1.415(7) .
C21 C22 1.429(6) .
C22 C23 1.354(7) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.382(6) .
C24 C37 1.483(6) .
C25 C26 1.394(6) .
C25 H25 0.9300 .
C26 C28 1.499(6) .
C27 C34 1.504(9) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.376(8) .
C28 C34 1.398(7) .
C29 C31 1.399(8) .
C29 C30 1.506(9) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.387(8) .
C31 H31 0.9300 .
C32 C33 1.352(8) .
C33 C34 1.380(7) .
C33 H33 0.9300 .
C35 C36 1.522(8) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C37 C38 1.402(7) .
C37 C43 1.407(7) .
C38 C39 1.386(7) .
C38 C45 1.497(7) .
C39 C40 1.392(8) .
C39 H39 0.9300 .
C40 C41 1.378(7) .
C41 C43 1.398(7) .
C41 H41 0.9300 .
C43 C44 1.503(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C47 1.537(7) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C48 C49 1.396(7) .
C48 C53 1.399(7) .
C49 C50 1.402(7) .
C49 C55 1.488(7) .
C50 C51 1.380(7) .
C50 H50 0.9300 .
C51 C52 1.367(7) .
C52 C53 1.389(7) .
C52 H52 0.9300 .
C53 C54 1.499(8) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 C57 1.528(7) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C58 H58 0.9300 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
O15 C61 1.254(11) .
N1 C61 1.239(11) .
N1 C63 1.481(13) .
N1 C62 1.483(12) .
C61 H61 0.9300 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
O14 C67 1.167(18) .
N2 C67 1.396(19) .
N2 C64 1.503(19) .
N2 C66 1.53(2) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67 0.9300 .
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
Mn2 O2 C1 O1 -3.0(8) .
Mn2 O2 C1 C2 176.1(4) .
Mn1 O1 C1 O2 51.0(6) .
Mn1 O1 C1 O2 -147.6(4) 3_566
Mn1 O1 C1 C2 -128.2(4) .
Mn1 O1 C1 C2 33.2(6) 3_566
C3 O3 C2 C1 -74.6(6) .
O2 C1 C2 O3 -7.3(7) .
O1 C1 C2 O3 171.9(4) .
C2 O3 C3 C8 0.7(8) .
C2 O3 C3 C4 -178.1(5) .
O3 C3 C4 C5 178.9(5) .
C8 C3 C4 C5 0.0(8) .
C3 C4 C5 C6 -0.2(7) .
C3 C4 C5 C10 -177.6(5) .
C4 C5 C6 C7 -0.1(7) .
C10 C5 C6 C7 177.2(4) .
C4 C5 C6 C11 177.3(4) .
C10 C5 C6 C11 -5.4(7) .
C5 C6 C7 C8 0.7(7) .
C11 C6 C7 C8 -176.7(4) .
C5 C6 C7 C9 -177.1(4) .
C11 C6 C7 C9 5.4(6) .
C6 C7 C8 C3 -0.9(7) .
C9 C7 C8 C3 177.0(5) .
O3 C3 C8 C7 -178.2(5) .
C4 C3 C8 C7 0.5(7) .
C7 C6 C11 C12 -101.0(5) .
C5 C6 C11 C12 81.6(6) .
C7 C6 C11 C16 77.7(5) .
C5 C6 C11 C16 -99.7(5) .
C16 C11 C12 C13 -0.6(7) .
C6 C11 C12 C13 178.1(4) .
C11 C12 C13 C14 -0.9(7) .
C11 C12 C13 C48 179.5(4) .
C12 C13 C14 C15 1.8(6) .
C48 C13 C14 C15 -178.6(4) .
C12 C13 C14 C23 -178.9(4) .
C48 C13 C14 C23 0.7(7) .
C13 C14 C15 C16 -1.3(6) .
C23 C14 C15 C16 179.4(4) .
C13 C14 C15 C20 177.8(4) .
C23 C14 C15 C20 -1.6(6) .
C12 C11 C16 C15 1.1(6) .
C6 C11 C16 C15 -177.5(4) .
C12 C11 C16 C17 -178.4(4) .
C6 C11 C16 C17 2.9(6) .
C14 C15 C16 C11 -0.2(6) .
C20 C15 C16 C11 -179.3(4) .
C14 C15 C16 C17 179.4(4) .
C20 C15 C16 C17 0.3(6) .
C11 C16 C17 C18 179.4(4) .
C15 C16 C17 C18 -0.2(7) .
C16 C17 C18 C19 0.2(7) .
C17 C18 C19 C26 -178.8(4) .
C17 C18 C19 C20 -0.3(7) .
C26 C19 C20 C21 -0.9(7) .
C18 C19 C20 C21 -179.4(4) .
C26 C19 C20 C15 178.9(4) .
C18 C19 C20 C15 0.4(6) .
C14 C15 C20 C19 -179.5(4) .
C16 C15 C20 C19 -0.4(6) .
C14 C15 C20 C21 0.3(6) .
C16 C15 C20 C21 179.4(4) .
C19 C20 C21 C24 1.7(6) .
C15 C20 C21 C24 -178.1(4) .
C19 C20 C21 C22 -179.6(4) .
C15 C20 C21 C22 0.6(6) .
C24 C21 C22 C23 178.4(4) .
C20 C21 C22 C23 -0.3(7) .
C21 C22 C23 C14 -1.1(7) .
C13 C14 C23 C22 -177.4(4) .
C15 C14 C23 C22 2.0(7) .
C20 C21 C24 C25 -1.9(7) .
C22 C21 C24 C25 179.5(4) .
C20 C21 C24 C37 175.4(4) .
C22 C21 C24 C37 -3.2(7) .
C21 C24 C25 C26 1.3(7) .
C37 C24 C25 C26 -176.0(5) .
C24 C25 C26 C19 -0.4(7) .
C24 C25 C26 C28 178.6(5) .
C20 C19 C26 C25 0.2(7) .
C18 C19 C26 C25 178.6(4) .
C20 C19 C26 C28 -178.8(4) .
C18 C19 C26 C28 -0.4(7) .
C25 C26 C28 C29 -78.1(6) .
C19 C26 C28 C29 100.9(6) .
C25 C26 C28 C34 100.2(6) .
C19 C26 C28 C34 -80.8(6) .
C34 C28 C29 C31 -0.2(8) .
C26 C28 C29 C31 178.2(5) .
C34 C28 C29 C30 -179.1(6) .
C26 C28 C29 C30 -0.7(8) .
C28 C29 C31 C32 2.4(9) .
C30 C29 C31 C32 -178.7(6) .
C35 O11 C32 C33 -167.9(5) .
C35 O11 C32 C31 8.2(8) .
C29 C31 C32 C33 -2.9(9) .
C29 C31 C32 O11 -178.9(5) .
O11 C32 C33 C34 177.4(5) .
C31 C32 C33 C34 1.0(8) .
C32 C33 C34 C28 1.2(8) .
C32 C33 C34 C27 -177.9(6) .
C29 C28 C34 C33 -1.6(8) .
C26 C28 C34 C33 -179.9(5) .
C29 C28 C34 C27 177.4(6) .
C26 C28 C34 C27 -0.9(8) .
C32 O11 C35 C36 165.7(5) .
Mn1 O9 C36 O10 120.0(10) 4_576
Mn2 O9 C36 O10 -2.5(6) 4_576
Mn1 O9 C36 C35 -63.8(14) 4_576
Mn2 O9 C36 C35 173.7(5) 4_576
Mn2 O10 C36 O9 2.8(6) 4_576
Mn2 O10 C36 C35 -173.8(4) 4_576
O11 C35 C36 O9 17.3(8) .
O11 C35 C36 O10 -166.2(5) .
C25 C24 C37 C38 -100.2(6) .
C21 C24 C37 C38 82.6(6) .
C25 C24 C37 C43 79.9(6) .
C21 C24 C37 C43 -97.4(6) .
C43 C37 C38 C39 2.1(7) .
C24 C37 C38 C39 -177.9(5) .
C43 C37 C38 C45 -176.5(5) .
C24 C37 C38 C45 3.6(7) .
C37 C38 C39 C40 -0.8(8) .
C45 C38 C39 C40 177.8(5) .
C46 O16 C40 C41 -9.4(8) .
C46 O16 C40 C39 172.8(5) .
C38 C39 C40 O16 176.9(5) .
C38 C39 C40 C41 -1.0(8) .
O16 C40 C41 C43 -176.3(5) .
C39 C40 C41 C43 1.4(8) .
C40 C41 C43 C37 -0.1(8) .
C40 C41 C43 C44 -179.7(5) .
C38 C37 C43 C41 -1.6(7) .
C24 C37 C43 C41 178.3(5) .
C38 C37 C43 C44 177.9(5) .
C24 C37 C43 C44 -2.1(7) .
C40 O16 C46 C47 164.4(5) .
Mn1 O7 C47 O8 -0.7(12) 4_676
Mn1 O7 C47 C46 178.4(4) 4_676
Mn2 O8 C47 O7 -30.3(11) 4_676
Mn2 O8 C47 C46 150.5(5) 4_676
O16 C46 C47 O7 -22.7(9) .
O16 C46 C47 O8 156.6(6) .
C12 C13 C48 C49 90.8(6) .
C14 C13 C48 C49 -88.8(6) .
C12 C13 C48 C53 -88.3(6) .
C14 C13 C48 C53 92.1(6) .
C53 C48 C49 C50 -0.3(8) .
C13 C48 C49 C50 -179.4(5) .
C53 C48 C49 C55 179.0(6) .
C13 C48 C49 C55 -0.2(8) .
C48 C49 C50 C51 0.3(8) .
C55 C49 C50 C51 -178.9(5) .
C56 O6 C51 C52 177.9(6) .
C56 O6 C51 C50 -3.4(8) .
C49 C50 C51 C52 0.3(9) .
C49 C50 C51 O6 -178.4(5) .
O6 C51 C52 C53 177.9(6) .
C50 C51 C52 C53 -0.9(10) .
C51 C52 C53 C48 0.9(10) .
C51 C52 C53 C54 -179.9(7) .
C49 C48 C53 C52 -0.3(9) .
C13 C48 C53 C52 178.8(6) .
C49 C48 C53 C54 -179.5(7) .
C13 C48 C53 C54 -0.4(10) .
C51 O6 C56 C57 -178.5(5) .
Mn1 O4 C57 O5 -9.6(9) 3_666
Mn1 O4 C57 C56 176.0(3) 3_666
O6 C56 C57 O4 -167.8(5) .
O6 C56 C57 O5 17.4(8) .
C59 N3 C58 O13 -173.1(11) .
C60 N3 C58 O13 1(2) .
Mn2 O13 C58 N3 -171.2(9) .
C63 N1 C61 O15 -2.6(18) .
C62 N1 C61 O15 -177.1(10) .
C64 N2 C67 O14 16(3) .
C66 N2 C67 O14 -176(2) .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{7943f7c8-d163-4e8e-acd2-fc55003122f7} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
