#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:53:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179311 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/08/4320825.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_4320825
loop_
_publ_author_name
'Sheyi Wang'
'Michael S. Wemple'
'Jae Yoo'
'Kirsten Folting'
'John C. Huffman'
'Karl S. Hagen'
'David N. Hendrickson'
'George Christou'
_publ_section_title
;
 Tetranuclear Manganese Carboxylate Complexes with a Trigonal Pyramidal
 Metal Topology via Controlled Potential Electrolysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1501
_journal_page_last               1513
_journal_paper_doi               10.1021/ic991068m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C82 H52 Mn4 N2 O18'
_chemical_formula_weight         1573.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.1 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 102.791(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.743(6)
_cell_length_b                   15.536(8)
_cell_length_c                   30.006(13)
_cell_measurement_reflns_used    66
_cell_measurement_theta_max      12.42
_cell_measurement_theta_min      4.16
_cell_volume                     6702(5)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_measured_fraction_theta_full 0
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_number            10006
_diffrn_reflns_theta_full        0
_exptl_absorpt_coefficient_mu    0.8162
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3208
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.5917E-7
_refine_ls_extinction_expression
;

Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)

;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   0.8451
_refine_ls_matrix_type           full
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                4946
_reflns_number_total             8732
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_data_source_file            ic991068m_2.cif
_cod_data_source_block           '[Mn4O2(O2CPh)6(py)(dbm)2]'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4320825
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-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_disorder_group
_atom_site_disorder_assembly
Mn1 Mn 0.28368(7) 0.06542(7) 0.29800(3) 0.0229(4) Uani 1 0 .
Mn2 Mn 0.23854(7) 0.97981(7) 0.39239(3) 0.0251(4) Uani 1 0 .
Mn3 Mn 0.19018(7) 0.76840(7) 0.39185(4) 0.0249(4) Uani 1 0 .
Mn4 Mn 0.34832(7) 0.87190(7) 0.35008(4) 0.0263(4) Uani 1 0 .
O5 O 0.3078(3) 0.9877(3) 0.34776(15) 0.0245(19) Uani 1 0 .
O6 O 0.2696(3) 0.8624(3) 0.39178(15) 0.027(2) Uani 1 0 .
O7 O 0.2560(3) 0.1452(3) 0.24781(15) 0.028(2) Uani 1 0 .
C8 C 0.3113(4) 0.1694(4) 0.2223(2) 0.022(3) Uani 1 0 .
C9 C 0.4056(4) 0.1519(4) 0.2320(2) 0.023(3) Uani 1 0 .
C10 C 0.4544(5) 0.1190(4) 0.2742(2) 0.026(3) Uani 1 0 .
O11 O 0.4145(3) 0.0944(3) 0.30637(15) 0.025(2) Uani 1 0 .
C12 C 0.2659(5) 0.2176(4) 0.1801(2) 0.023(3) Uani 1 0 .
C13 C 0.1698(5) 0.2246(5) 0.1686(3) 0.034(3) Uani 1 0 .
C14 C 0.1266(5) 0.2681(5) 0.1293(3) 0.041(4) Uani 1 0 .
C15 C 0.1783(6) 0.3073(5) 0.1026(3) 0.043(4) Uani 1 0 .
C16 C 0.2741(6) 0.3024(5) 0.1138(3) 0.047(4) Uani 1 0 .
C17 C 0.3178(5) 0.2584(5) 0.1527(3) 0.043(4) Uani 1 0 .
C18 C 0.5574(5) 0.1145(4) 0.2839(2) 0.026(3) Uani 1 0 .
C19 C 0.6022(5) 0.0567(5) 0.3173(2) 0.033(3) Uani 1 0 .
C20 C 0.6980(5) 0.0517(6) 0.3279(3) 0.047(4) Uani 1 0 .
C21 C 0.7502(5) 0.1039(5) 0.3062(3) 0.038(4) Uani 1 0 .
C22 C 0.7068(5) 0.1597(5) 0.2731(3) 0.038(4) Uani 1 0 .
C23 C 0.6105(5) 0.1654(4) 0.2620(2) 0.030(3) Uani 1 0 .
O24 O 0.2527(3) 0.7477(3) 0.45499(15) 0.032(2) Uani 1 0 .
C25 C 0.2209(5) -0.2941(4) 0.4849(2) 0.028(3) Uani 1 0 .
C26 C 0.1398(5) 0.6560(5) 0.4754(2) 0.030(3) Uani 1 0 .
C27 C 0.0871(5) -0.3573(4) 0.4312(2) 0.026(3) Uani 1 0 .
O28 O 0.1065(3) 0.6759(3) 0.39513(15) 0.029(2) Uani 1 0 .
C29 C 0.2776(5) -0.2852(4) 0.5328(2) 0.031(3) Uani 1 0 .
C30 C 0.3726(5) -0.2732(5) 0.5388(3) 0.043(4) Uani 1 0 .
C31 C 0.4276(6) 0.7378(5) 0.5827(3) 0.052(4) Uani 1 0 .
C32 C 0.3867(6) 0.7364(6) 0.6196(3) 0.054(4) Uani 1 0 .
C33 C 0.2914(6) -0.2731(6) 0.6139(3) 0.052(4) Uani 1 0 .
C34 C 0.2378(5) -0.2868(5) 0.5699(3) 0.040(4) Uani 1 0 .
C35 C 0.0014(5) 0.5881(4) 0.4222(2) 0.026(3) Uani 1 0 .
C36 C 0.9503(5) 0.5730(5) 0.4549(2) 0.032(3) Uani 1 0 .
C37 C 0.8661(5) 0.5290(5) 0.4426(2) 0.033(3) Uani 1 0 .
C38 C 0.8352(5) 0.4994(5) 0.3988(3) 0.040(4) Uani 1 0 .
C39 C 0.8867(5) 0.5124(5) 0.3665(3) 0.040(4) Uani 1 0 .
C40 C 0.9698(5) 0.5567(5) 0.3781(2) 0.035(3) Uani 1 0 .
O41 O 0.3200(3) 0.9629(3) 0.25488(16) 0.030(2) Uani 1 0 .
C42 C 0.3934(4) -0.0796(4) 0.2656(2) 0.022(3) Uani 1 0 .
O43 O 0.4228(3) -0.1147(3) 0.30529(16) 0.029(2) Uani 1 0 .
C44 C 0.4527(4) 0.9119(4) 0.2326(2) 0.025(3) Uani 1 0 .
C45 C 0.4298(5) -0.0463(5) 0.1911(3) 0.035(3) Uani 1 0 .
C46 C 0.4875(5) 0.9505(5) 0.1609(3) 0.041(4) Uani 1 0 .
C47 C 0.5678(5) 0.9020(6) 0.1712(3) 0.046(4) Uani 1 0 .
C48 C 0.5916(5) -0.1418(5) 0.2123(3) 0.045(4) Uani 1 0 .
C49 C 0.5351(5) -0.1356(5) 0.2430(3) 0.036(4) Uani 1 0 .
O50 O 0.0973(3) -0.1483(3) 0.42093(16) 0.0313 Uani 1 0 .
C51 C 0.1256(5) 0.9083(4) 0.4501(2) 0.028(3) Uani 1 0 .
O52 O 0.1839(3) 0.9669(3) 0.44522(15) 0.0275(18) Uani 1 0 .
C53 C 0.0933(4) 0.9089(5) 0.4939(2) 0.026(3) Uani 1 0 .
C54 C 0.0322(5) -0.1551(5) 0.5019(3) 0.035(3) Uani 1 0 .
C55 C 0.0013(5) 0.8431(5) 0.5421(3) 0.033(3) Uani 1 0 .
C56 C 0.0310(5) 0.9056(5) 0.5749(2) 0.037(3) Uani 1 0 .
C57 C 0.0924(5) -0.0315(5) 0.5679(2) 0.035(3) Uani 1 0 .
C58 C 0.1230(5) 0.9694(5) 0.5274(2) 0.030(3) Uani 1 0 .
O59 O 0.1519(3) 0.0392(3) 0.28168(15) 0.0274(18) Uani 1 0 .
C60 C 0.0938(5) 0.0117(4) 0.3042(2) 0.027(3) Uani 1 0 .
O61 O 0.1123(3) 0.9960(3) 0.34614(15) 0.031(2) Uani 1 0 .
C62 C 0.9966(4) 0.9983(4) 0.2780(2) 0.022(3) Uani 1 0 .
C63 C 0.9372(5) 0.9439(5) 0.2949(3) 0.034(3) Uani 1 0 .
C64 C 0.8478(5) 0.9315(5) 0.2702(3) 0.041(3) Uani 1 0 .
C65 C 0.8155(5) 0.9745(5) 0.2296(3) 0.039(3) Uani 1 0 .
C66 C 0.8730(5) 0.0293(6) 0.2128(3) 0.044(3) Uani 1 0 .
C67 C -0.0346(5) 0.0408(5) 0.2366(2) 0.034(3) Uani 1 0 .
O68 O 0.2669(3) 0.1664(3) 0.34522(16) 0.0297(19) Uani 1 0 .
C69 C 0.2591(4) 0.1669(5) 0.3860(2) 0.026(3) Uani 1 0 .
O70 O 0.2576(3) 0.0991(3) 0.41140(15) 0.0299(19) Uani 1 0 .
C71 C 0.2445(4) 0.2502(4) 0.4079(2) 0.024(3) Uani 1 0 .
C72 C 0.2301(5) 0.2538(5) 0.4519(2) 0.031(3) Uani 1 0 .
C73 C 0.2076(5) 0.3304(5) 0.4702(3) 0.041(3) Uani 1 0 .
C74 C 0.2008(6) 0.4045(5) 0.4446(3) 0.043(3) Uani 1 0 .
C75 C 0.2159(5) 0.4024(5) 0.4005(3) 0.039(3) Uani 1 0 .
C76 C 0.2380(5) 0.3262(5) 0.3821(2) 0.030(3) Uani 1 0 .
O77 O 0.1222(3) -0.2162(3) 0.32950(15) 0.0270(18) Uani 1 0 .
C78 C 0.1572(5) -0.1997(4) 0.2952(2) 0.027(3) Uani 1 0 .
O79 O 0.2402(3) 0.8204(3) 0.29692(15) 0.0274(18) Uani 1 0 .
C80 C 0.0939(5) 0.7927(4) 0.2488(2) 0.025(3) Uani 1 0 .
C81 C 0.0057(5) 0.7586(5) 0.2446(2) 0.034(3) Uani 1 0 .
C82 C -0.0501(5) -0.2549(5) 0.2004(3) 0.040(3) Uani 1 0 .
C83 C 0.9836(5) 0.7669(5) 0.1628(2) 0.039(3) Uani 1 0 .
C84 C 0.0702(5) 0.8038(5) 0.1672(2) 0.040(3) Uani 1 0 .
C85 C 0.1251(5) -0.1829(5) 0.2106(2) 0.029(3) Uani 1 0 .
O86 O 0.2902(3) 0.6785(3) 0.37484(17) 0.035(2) Uani 1 0 .
C87 C 0.3757(5) 0.6929(5) 0.3791(2) 0.029(3) Uani 1 0 .
O88 O 0.4090(3) -0.2395(3) 0.36589(16) 0.0321(19) Uani 1 0 .
C89 C 0.4437(5) 0.6290(5) 0.4049(2) 0.034(3) Uani 1 0 .
C90 C 0.4130(6) -0.4474(5) 0.4206(3) 0.048(4) Uani 1 0 .
C91 C 0.4751(7) -0.5056(6) 0.4448(3) 0.058(4) Uani 1 0 .
C92 C 0.5703(7) 0.5125(6) 0.4523(3) 0.062(4) Uani 1 0 .
C93 C 0.6005(6) -0.4117(6) 0.4376(3) 0.055(4) Uani 1 0 .
C94 C 0.5386(5) -0.3536(5) 0.4131(3) 0.038(3) Uani 1 0 .
N95 N 0.4653(4) 0.9222(4) 0.4138(2) 0.037(3) Uani 1 0 .
C96 C 0.4953(6) 0.8707(5) 0.4503(3) 0.045(3) Uani 1 0 .
C97 C 0.5698(6) 0.8898(6) 0.4848(3) 0.052(4) Uani 1 0 .
C98 C 0.6164(5) -0.0348(6) 0.4812(3) 0.053(4) Uani 1 0 .
C99 C 0.5852(5) 0.0204(6) 0.4458(3) 0.047(3) Uani 1 0 .
C100 C 0.5082(5) 0.9971(5) 0.4123(3) 0.047(3) Uani 1 0 .
H1 H 0.4409 0.1647 0.2092 0.0354 Uiso 1 0 .
H2 H 0.1317 0.1979 0.1881 0.046 Uiso 1 0 .
H3 H 0.0586 0.2726 0.121 0.055 Uiso 1 0 .
H4 H 0.1474 0.3379 0.0751 0.0548 Uiso 1 0 .
H5 H 0.3106 0.3303 0.0942 0.0616 Uiso 1 0 .
H6 H 0.3847 0.2552 0.161 0.0539 Uiso 1 0 .
H7 H 0.5649 0.0197 0.3325 0.0457 Uiso 1 0 .
H8 H 0.7298 0.0113 0.351 0.0574 Uiso 1 0 .
H9 H 0.8177 0.1021 0.3147 0.0524 Uiso 1 0 .
H10 H 0.744 0.1956 0.2565 0.0515 Uiso 1 0 .
H11 H 0.5794 0.2061 0.2392 0.0441 Uiso 1 0 .
H12 H 0.1187 0.6306 0.5006 0.0454 Uiso 1 0 .
H13 H 0.4004 0.7277 0.5118 0.0562 Uiso 1 0 .
H14 H 0.4945 -0.2552 0.5871 0.0631 Uiso 1 0 .
H15 H 0.4257 -0.2557 0.65 0.0669 Uiso 1 0 .
H16 H 0.2633 -0.2703 0.6404 0.0645 Uiso 1 0 .
H17 H 0.1711 -0.2986 0.5653 0.0525 Uiso 1 0 .
H18 H 0.9738 0.5925 0.4864 0.0451 Uiso 1 0 .
H19 H 0.8277 0.5195 0.4646 0.0482 Uiso 1 0 .
H20 H 0.7767 0.4674 0.3905 0.0542 Uiso 1 0 .
H21 H 0.865 0.492 0.3353 0.0555 Uiso 1 0 .
H22 H 0.0079 -0.4339 0.3559 0.0481 Uiso 1 0 .
H23 H 0.3717 0.9857 0.1839 0.0493 Uiso 1 0 .
H24 H 0.4718 -0.0162 0.1321 0.0508 Uiso 1 0 .
H25 H 0.608 -0.1021 0.1496 0.0578 Uiso 1 0 .
H26 H 0.6478 -0.1769 0.2192 0.0562 Uiso 1 0 .
H27 H 0.5524 -0.1645 0.2725 0.0473 Uiso 1 0 .
H28 H 0.0093 -0.1981 0.4782 0.0493 Uiso 1 0 .
H29 H -0.0403 -0.2018 0.5471 0.0456 Uiso 1 0 .
H30 H 0.009 -0.0952 0.603 0.0507 Uiso 1 0 .
H31 H 0.1143 0.0112 0.5911 0.0501 Uiso 1 0 .
H32 H 0.1657 0.0139 0.5221 0.0428 Uiso 1 0 .
H33 H 0.9597 0.9151 0.324 0.0481 Uiso 1 0 .
H34 H -0.1938 -0.1074 0.2818 0.0544 Uiso 1 0 .
H35 H -0.2477 -0.0336 0.2131 0.0523 Uiso 1 0 .
H36 H -0.1508 0.0605 0.1843 0.0556 Uiso 1 0 .
H37 H 0.0083 0.0772 0.2246 0.0455 Uiso 1 0 .
H38 H 0.2354 0.2021 0.4702 0.042 Uiso 1 0 .
H39 H 0.1964 0.3308 0.5008 0.0512 Uiso 1 0 .
H40 H 0.1856 0.4582 0.4582 0.0546 Uiso 1 0 .
H41 H 0.2111 0.4552 0.3829 0.055 Uiso 1 0 .
H42 H 0.2482 0.3246 0.3509 0.0435 Uiso 1 0 .
H43 H 0.9833 0.744 0.2716 0.0492 Uiso 1 0 .
H44 H 0.8884 0.7197 0.197 0.0539 Uiso 1 0 .
H45 H 0.9452 0.756 0.1323 0.051 Uiso 1 0 .
H46 H 0.0925 0.8213 0.1405 0.0499 Uiso 1 0 .
H47 H 0.1869 0.8443 0.215 0.0416 Uiso 1 0 .
H48 H 0.3453 0.5413 0.4152 0.0644 Uiso 1 0 .
H49 H 0.4556 -0.5599 0.4564 0.0703 Uiso 1 0 .
H50 H 0.6154 -0.5294 0.4674 0.0714 Uiso 1 0 .
H51 H 0.6679 -0.3999 0.4453 0.0666 Uiso 1 0 .
H52 H 0.561 -0.3001 0.401 0.0499 Uiso 1 0 .
H53 H 0.4625 -0.1831 0.4522 0.0573 Uiso 1 0 .
H54 H 0.5918 -0.1464 0.5109 0.0639 Uiso 1 0 .
H55 H 0.672 0.979 0.5038 0.0631 Uiso 1 0 .
H56 H 0.616 0.0752 0.4447 0.0605 Uiso 1 0 .
H57 H 0.4846 0.0362 0.3864 0.0565 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mn1 O7 178.45(19) 1_545 . . no
O5 Mn1 O11 92.20(18) 1_545 . . no
O5 Mn1 O41 88.51(19) 1_545 . 1_545 no
O5 Mn1 O59 93.90(19) 1_545 . . no
O5 Mn1 O68 88.57(19) 1_545 . . no
O7 Mn1 O11 89.10(18) . . . no
O7 Mn1 O41 92.47(19) . . 1_545 no
O7 Mn1 O59 84.85(19) . . . no
O7 Mn1 O68 90.60(19) . . . no
O11 Mn1 O41 83.07(18) . . 1_545 no
O11 Mn1 O59 172.91(19) . . . no
O11 Mn1 O68 90.09(19) . . . no
O41 Mn1 O59 93.46(19) 1_545 . . no
O41 Mn1 O68 172.46(18) 1_545 . . no
O59 Mn1 O68 93.67(19) . . . no
Mn4 Mn2 O5 41.70(14) . . . no
Mn4 Mn2 O6 41.78(14) . . . no
Mn4 Mn2 O52 133.58(15) . . . no
Mn4 Mn2 O61 106.85(13) . . . no
Mn4 Mn2 O70 129.77(15) . . 1_565 no
O5 Mn2 O6 83.3(2) . . . no
O5 Mn2 O52 171.3(2) . . . no
O5 Mn2 O61 93.69(18) . . . no
O5 Mn2 O70 94.7(2) . . 1_565 no
O6 Mn2 O52 93.1(2) . . . no
O6 Mn2 O61 107.14(19) . . . no
O6 Mn2 O70 155.32(19) . . 1_565 no
O52 Mn2 O61 94.94(19) . . . no
O52 Mn2 O70 85.31(19) . . 1_565 no
O61 Mn2 O70 97.53(19) . . 1_565 no
O6 Mn3 O24 88.19(19) . . . no
O6 Mn3 O28 176.3(2) . . . no
O6 Mn3 O50 89.18(19) . . 1_565 no
O6 Mn3 O77 95.34(19) . . 1_565 no
O6 Mn3 O86 92.55(19) . . . no
O24 Mn3 O28 89.86(19) . . . no
O24 Mn3 O50 85.03(19) . . 1_565 no
O24 Mn3 O77 176.4(2) . . 1_565 no
O24 Mn3 O86 85.6(2) . . . no
O28 Mn3 O50 87.50(19) . . 1_565 no
O28 Mn3 O77 86.58(19) . . 1_565 no
O28 Mn3 O86 90.45(19) . . . no
O50 Mn3 O77 94.38(18) 1_565 . 1_565 no
O50 Mn3 O86 170.36(18) 1_565 . . no
O77 Mn3 O86 94.90(19) 1_565 . . no
Mn2 Mn4 O5 40.82(14) . . . no
Mn2 Mn4 O6 41.51(14) . . . no
Mn2 Mn4 O43 136.26(15) . . 1_565 no
Mn2 Mn4 O79 98.64(13) . . . no
Mn2 Mn4 O88 133.90(15) . . 1_565 no
Mn2 Mn4 N95 80.27(16) . . . no
O5 Mn4 O6 82.2(2) . . . no
O5 Mn4 O43 95.5(2) . . 1_565 no
O5 Mn4 O79 98.64(18) . . . no
O5 Mn4 O88 166.7(2) . . 1_565 no
O5 Mn4 N95 83.4(2) . . . no
O6 Mn4 O43 176.6(2) . . 1_565 no
O6 Mn4 O79 89.94(18) . . . no
O6 Mn4 O88 94.9(2) . . 1_565 no
O6 Mn4 N95 86.3(2) . . . no
O43 Mn4 O79 88.06(18) 1_565 . . no
O43 Mn4 O88 88.0(2) 1_565 . 1_565 no
O43 Mn4 N95 95.8(2) 1_565 . . no
O79 Mn4 O88 94.32(19) . . 1_565 no
O79 Mn4 N95 175.47(19) . . . no
O88 Mn4 N95 83.4(2) 1_565 . . no
Mn1 O5 Mn2 125.0(2) 1_565 . . no
Mn1 O5 Mn4 129.7(2) 1_565 . . no
Mn2 O5 Mn4 97.5(2) . . . no
Mn2 O6 Mn3 127.1(2) . . . no
Mn2 O6 Mn4 96.7(2) . . . no
Mn3 O6 Mn4 122.5(3) . . . no
Mn1 O7 C8 126.8(4) . . . no
Mn1 O11 C10 125.0(4) . . . no
Mn3 O24 C25 126.9(4) . . 1_565 no
Mn3 O28 C27 127.6(4) . . 1_565 no
Mn1 O41 C42 122.9(4) 1_565 . 1_565 no
Mn4 O43 C42 124.1(4) 1_545 . . no
Mn3 O50 C51 123.5(4) 1_545 . 1_545 no
Mn2 O52 C51 125.3(4) . . . no
Mn1 O59 C60 133.6(4) . . . no
Mn2 O61 C60 131.2(4) . . 1_565 no
Mn1 O68 C69 133.8(5) . . . no
Mn2 O70 C69 128.3(4) 1_545 . . no
Mn3 O77 C78 126.2(4) 1_545 . . no
Mn4 O79 C78 133.0(4) . . 1_565 no
Mn3 O86 C87 125.3(4) . . . no
Mn4 O88 C87 128.7(4) 1_545 . 1_545 no
Mn4 N95 C96 120.1(5) . . . no
Mn4 N95 C100 121.3(5) . . . no
C96 N95 C100 118.2(7) . . . no
O7 C8 C9 123.7(6) . . . no
O7 C8 C12 115.1(6) . . . no
C9 C8 C12 121.2(6) . . . no
C8 C9 C10 123.4(6) . . . no
O11 C10 C9 123.6(6) . . . no
O11 C10 C18 117.0(6) . . . no
C9 C10 C18 119.4(6) . . . no
C8 C12 C13 119.5(6) . . . no
C8 C12 C17 121.7(6) . . . no
C13 C12 C17 118.8(6) . . . no
C12 C13 C14 120.1(7) . . . no
C13 C14 C15 120.4(7) . . . no
C14 C15 C16 120.4(7) . . . no
C15 C16 C17 119.6(7) . . . no
C12 C17 C16 120.6(7) . . . no
C10 C18 C19 118.2(6) . . . no
C10 C18 C23 122.9(6) . . . no
C19 C18 C23 118.9(6) . . . no
C18 C19 C20 119.9(7) . . . no
C19 C20 C21 120.6(7) . . . no
C20 C21 C22 119.8(7) . . . no
C21 C22 C23 120.2(7) . . . no
C18 C23 C22 120.6(7) . . . no
O24 C25 C26 124.6(6) 1_545 . 1_545 no
O24 C25 C29 114.4(6) 1_545 . . no
C26 C25 C29 121.0(6) 1_545 . . no
C25 C26 C27 123.1(6) 1_565 . 1_565 no
O28 C27 C26 124.0(7) 1_545 . 1_545 no
O28 C27 C35 114.2(6) 1_545 . 1_545 no
C26 C27 C35 121.8(6) 1_545 . 1_545 no
C25 C29 C30 118.0(7) . . . no
C25 C29 C34 121.9(7) . . . no
C30 C29 C34 120.1(7) . . . no
C29 C30 C31 119.9(8) . . 1_545 no
C30 C31 C32 119.5(8) 1_565 . . no
C31 C32 C33 121.1(7) . . 1_565 no
C32 C33 C34 118.7(8) 1_545 . . no
C29 C34 C33 120.7(7) . . . no
C27 C35 C36 122.6(6) 1_565 . 1_455 no
C27 C35 C40 117.6(6) 1_565 . 1_455 no
C36 C35 C40 119.7(7) 1_455 . 1_455 no
C35 C36 C37 119.2(7) 1_655 . . no
C36 C37 C38 120.4(7) . . . no
C37 C38 C39 120.7(7) . . . no
C38 C39 C40 119.7(7) . . . no
C35 C40 C39 120.4(7) 1_655 . . no
O41 C42 O43 123.8(6) 1_545 . . no
O41 C42 C44 119.0(6) 1_545 . 1_545 no
O43 C42 C44 117.1(6) . . 1_545 no
C42 C44 C45 120.3(6) 1_565 . 1_565 no
C42 C44 C49 121.1(6) 1_565 . 1_565 no
C45 C44 C49 118.6(7) 1_565 . 1_565 no
C44 C45 C46 121.0(7) 1_545 . 1_545 no
C45 C46 C47 119.8(7) 1_565 . . no
C46 C47 C48 120.2(7) . . 1_565 no
C47 C48 C49 119.4(7) 1_545 . . no
C44 C49 C48 121.0(7) 1_545 . . no
O50 C51 O52 123.3(7) 1_565 . . no
O50 C51 C53 120.0(6) 1_565 . . no
O52 C51 C53 116.7(6) . . . no
C51 C53 C54 119.3(7) . . 1_565 no
C51 C53 C58 122.3(6) . . . no
C54 C53 C58 118.4(6) 1_565 . . no
C53 C54 C55 120.9(7) 1_545 . 1_545 no
C54 C55 C56 119.5(7) 1_565 . . no
C55 C56 C57 120.3(7) . . 1_565 no
C56 C57 C58 119.5(7) 1_545 . 1_545 no
C53 C58 C57 121.4(7) . . 1_565 no
O59 C60 O61 125.1(6) . . 1_545 no
O59 C60 C62 116.7(6) . . 1_445 no
O61 C60 C62 118.2(6) 1_545 . 1_445 no
C60 C62 C63 120.3(6) 1_665 . . no
C60 C62 C67 119.6(6) 1_665 . 1_665 no
C63 C62 C67 120.1(6) . . 1_665 no
C62 C63 C64 119.7(7) . . . no
C63 C64 C65 120.6(7) . . . no
C64 C65 C66 120.3(7) . . 1_565 no
C65 C66 C67 120.0(7) 1_545 . 1_655 no
C62 C67 C66 119.2(7) 1_445 . 1_455 no
O68 C69 O70 125.6(6) . . . no
O68 C69 C71 119.3(6) . . . no
O70 C69 C71 115.0(6) . . . no
C69 C71 C72 121.6(6) . . . no
C69 C71 C76 119.1(6) . . . no
C72 C71 C76 119.1(6) . . . no
C71 C72 C73 121.0(7) . . . no
C72 C73 C74 119.4(7) . . . no
C73 C74 C75 120.5(7) . . . no
C74 C75 C76 120.2(7) . . . no
C71 C76 C75 119.8(6) . . . no
O77 C78 O79 125.7(6) . . 1_545 no
O77 C78 C80 117.1(6) . . 1_545 no
O79 C78 C80 117.3(6) 1_545 . 1_545 no
C78 C80 C81 119.5(6) 1_565 . . no
C78 C80 C85 119.8(6) 1_565 . 1_565 no
C81 C80 C85 120.6(6) . . 1_565 no
C80 C81 C82 118.8(7) . . 1_565 no
C81 C82 C83 119.6(7) 1_545 . 1_445 no
C82 C83 C84 121.3(7) 1_665 . 1_655 no
C83 C84 C85 119.1(7) 1_455 . 1_565 no
C80 C85 C84 120.4(7) 1_545 . 1_545 no
O86 C87 O88 124.5(7) . . 1_565 no
O86 C87 C89 118.4(6) . . . no
O88 C87 C89 116.9(6) 1_565 . . no
C87 C89 C90 120.6(7) . . 1_565 no
C87 C89 C94 119.6(7) . . 1_565 no
C90 C89 C94 119.8(7) 1_565 . 1_565 no
C89 C90 C91 120.8(8) 1_545 . . no
C90 C91 C92 118.7(8) . . 1_545 no
C91 C92 C93 120.5(8) 1_565 . 1_565 no
C92 C93 C94 120.9(8) 1_545 . . no
C89 C94 C93 119.3(8) 1_545 . . no
N95 C96 C97 123.6(8) . . . no
C96 C97 C98 117.2(8) . . 1_565 no
C97 C98 C99 120.6(7) 1_545 . . no
C98 C99 C100 118.7(8) . . 1_545 no
N95 C100 C99 121.5(7) . . 1_565 no
C8 C9 H1 119.0(6) . . . no
C10 C9 H1 117.6(6) . . . no
C12 C13 H2 120.3(7) . . . no
C14 C13 H2 119.6(7) . . . no
C13 C14 H3 120.2(8) . . . no
C15 C14 H3 119.4(7) . . . no
C14 C15 H4 120.0(8) . . . no
C16 C15 H4 119.5(8) . . . no
C15 C16 H5 119.8(8) . . . no
C17 C16 H5 120.6(8) . . . no
C12 C17 H6 119.2(7) . . . no
C16 C17 H6 120.3(8) . . . no
C18 C19 H7 119.2(7) . . . no
C20 C19 H7 120.9(7) . . . no
C19 C20 H8 120.4(8) . . . no
C21 C20 H8 119.0(7) . . . no
C20 C21 H9 120.4(8) . . . no
C22 C21 H9 119.8(8) . . . no
C21 C22 H10 120.1(7) . . . no
C23 C22 H10 119.7(8) . . . no
C18 C23 H11 118.9(7) . . . no
C22 C23 H11 120.6(7) . . . no
C25 C26 H12 118.4(7) 1_565 . . no
C27 C26 H12 118.5(7) 1_565 . . no
C29 C30 H13 119.2(7) . . 1_545 no
C31 C30 H13 121.0(8) 1_545 . 1_545 no
C30 C31 H14 120.0(9) 1_565 . 1_565 no
C32 C31 H14 120.5(8) . . 1_565 no
C31 C32 H15 118.6(9) . . 1_565 no
C33 C32 H15 120.2(9) 1_565 . 1_565 no
C32 C33 H16 119.8(8) 1_545 . . no
C34 C33 H16 121.6(8) . . . no
C29 C34 H17 119.2(7) . . . no
C33 C34 H17 120.1(8) . . . no
C35 C36 H18 120.0(7) 1_655 . . no
C37 C36 H18 120.7(7) . . . no
C36 C37 H19 120.9(7) . . . no
C38 C37 H19 118.8(7) . . . no
C37 C38 H20 120.0(8) . . . no
C39 C38 H20 119.4(8) . . . no
C38 C39 H21 121.2(8) . . . no
C40 C39 H21 119.1(7) . . . no
C35 C40 H22 118.5(7) 1_655 . 1_665 no
C39 C40 H22 121.1(7) . . 1_665 no
C44 C45 H23 118.2(7) 1_545 . 1_545 no
C46 C45 H23 120.8(8) 1_545 . 1_545 no
C45 C46 H24 119.8(7) 1_565 . 1_565 no
C47 C46 H24 120.3(7) . . 1_565 no
C46 C47 H25 120.5(8) . . 1_565 no
C48 C47 H25 119.3(8) 1_565 . 1_565 no
C47 C48 H26 119.9(8) 1_545 . . no
C49 C48 H26 120.8(8) . . . no
C44 C49 H27 119.1(7) 1_545 . . no
C48 C49 H27 119.9(8) . . . no
C53 C54 H28 119.5(7) 1_545 . . no
C55 C54 H28 119.5(7) 1_545 . . no
C54 C55 H29 119.6(8) 1_565 . 1_565 no
C56 C55 H29 120.8(7) . . 1_565 no
C55 C56 H30 119.6(7) . . 1_565 no
C57 C56 H30 120.1(8) 1_565 . 1_565 no
C56 C57 H31 120.2(7) 1_545 . . no
C58 C57 H31 120.2(7) 1_545 . . no
C53 C58 H32 118.7(7) . . 1_565 no
C57 C58 H32 119.9(7) 1_565 . 1_565 no
C62 C63 H33 119.3(7) . . . no
C64 C63 H33 120.9(7) . . . no
C63 C64 H34 119.8(8) . . 1_665 no
C65 C64 H34 119.5(7) . . 1_665 no
C64 C65 H35 119.7(8) . . 1_665 no
C66 C65 H35 120.0(8) 1_565 . 1_665 no
C65 C66 H36 119.8(7) 1_545 . 1_655 no
C67 C66 H36 120.2(8) 1_655 . 1_655 no
C62 C67 H37 119.4(6) 1_445 . . no
C66 C67 H37 121.4(7) 1_455 . . no
C71 C72 H38 119.8(7) . . . no
C73 C72 H38 119.2(7) . . . no
C72 C73 H39 119.2(8) . . . no
C74 C73 H39 121.3(8) . . . no
C73 C74 H40 118.3(8) . . . no
C75 C74 H40 121.2(8) . . . no
C74 C75 H41 119.5(8) . . . no
C76 C75 H41 120.3(7) . . . no
C71 C76 H42 120.0(7) . . . no
C75 C76 H42 120.2(7) . . . no
C80 C81 H43 120.2(7) . . 1_455 no
C82 C81 H43 121.0(7) 1_565 . 1_455 no
C81 C82 H44 119.6(8) 1_545 . 1_445 no
C83 C82 H44 120.8(8) 1_445 . 1_445 no
C82 C83 H45 119.1(7) 1_665 . . no
C84 C83 H45 119.6(7) 1_655 . . no
C83 C84 H46 120.8(7) 1_455 . . no
C85 C84 H46 120.0(7) 1_565 . . no
C80 C85 H47 118.3(7) 1_545 . 1_545 no
C84 C85 H47 121.2(7) 1_545 . 1_545 no
C89 C90 H48 119.3(8) 1_545 . 1_545 no
C91 C90 H48 119.9(8) . . 1_545 no
C90 C91 H49 122.8(10) . . . no
C92 C91 H49 118.5(9) 1_545 . . no
C91 C92 H50 120.0(10) 1_565 . 1_565 no
C93 C92 H50 119.5(10) 1_565 . 1_565 no
C92 C93 H51 117.9(9) 1_545 . . no
C94 C93 H51 121.2(9) . . . no
C89 C94 H52 120.0(7) 1_545 . . no
C93 C94 H52 120.6(8) . . . no
N95 C96 H53 118.6(7) . . 1_565 no
C97 C96 H53 117.8(7) . . 1_565 no
C96 C97 H54 124.2(9) . . 1_565 no
C98 C97 H54 118.6(8) 1_565 . 1_565 no
C97 C98 H55 119.8(9) 1_545 . 1_545 no
C99 C98 H55 119.5(9) . . 1_545 no
C98 C99 H56 120.0(8) . . . no
C100 C99 H56 121.2(8) 1_545 . . no
N95 C100 H57 118.5(7) . . 1_565 no
C99 C100 H57 119.9(7) 1_565 . 1_565 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O5 1.892(4) . 1_545 no
C15 C16 1.380(11) . . no
Mn1 O7 1.923(5) . . no
C16 C17 1.382(10) . . no
Mn1 O11 1.942(4) . . no
C18 C19 1.397(9) . . no
Mn1 O41 2.193(5) . 1_545 no
C18 C23 1.377(9) . . no
Mn1 O59 1.939(4) . . no
C19 C20 1.379(10) . . no
Mn1 O68 2.165(5) . . no
C20 C21 1.377(11) . . no
Mn2 Mn4 2.8197(17) . . no
C21 C22 1.366(10) . . no
Mn2 O5 1.859(5) . . no
C22 C23 1.388(10) . . no
Mn2 O6 1.882(5) . . no
C25 C26 1.401(9) . 1_545 no
Mn2 O52 1.941(5) . . no
C25 C29 1.502(9) . . no
Mn2 O61 2.076(5) . . no
C26 C27 1.395(9) . 1_565 no
Mn2 O70 1.941(5) . 1_565 no
C27 C35 1.495(9) . 1_545 no
Mn3 O6 1.872(5) . . no
C29 C30 1.384(10) . . no
Mn3 O24 1.941(5) . . no
C29 C34 1.368(10) . . no
Mn3 O28 1.911(5) . . no
C30 C31 1.397(10) . 1_545 no
Mn3 O50 2.200(5) . 1_565 no
C31 C32 1.372(12) . . no
Mn3 O77 1.932(5) . 1_565 no
C32 C33 1.384(11) . 1_565 no
Mn3 O86 2.172(5) . . no
C33 C34 1.397(10) . . no
Mn4 O5 1.892(5) . . no
C35 C36 1.383(9) . 1_455 no
Mn4 O6 1.891(5) . . no
C35 C40 1.390(9) . 1_455 no
Mn4 O43 1.926(5) . 1_565 no
C36 C37 1.394(10) . . no
Mn4 O79 2.145(4) . . no
C37 C38 1.371(10) . . no
Mn4 O88 1.957(5) . 1_565 no
C38 C39 1.370(10) . . no
Mn4 N95 2.404(6) . . no
C39 C40 1.381(10) . . no
O7 C8 1.293(7) . . no
C42 C44 1.466(9) . 1_545 no
O11 C10 1.294(7) . . no
C44 C45 1.377(10) . 1_565 no
O24 C25 1.277(8) . 1_565 no
C44 C49 1.396(9) . 1_565 no
O28 C27 1.287(7) . 1_565 no
C45 C46 1.376(10) . 1_545 no
O41 C42 1.247(7) . 1_565 no
C46 C47 1.380(10) . . no
O43 C42 1.293(7) . . no
C47 C48 1.386(11) . 1_565 no
O50 C51 1.246(8) . 1_545 no
C48 C49 1.375(10) . . no
O52 C51 1.282(8) . . no
C51 C53 1.494(9) . . no
O59 C60 1.275(8) . . no
C53 C54 1.397(9) . 1_565 no
O61 C60 1.252(7) . 1_565 no
C53 C58 1.373(10) . . no
O68 C69 1.254(8) . . no
C54 C55 1.382(10) . 1_545 no
O70 C69 1.304(8) . . no
C55 C56 1.383(10) . . no
O77 C78 1.274(7) . . no
C56 C57 1.378(10) . 1_565 no
O79 C78 1.253(7) . 1_565 no
C57 C58 1.387(9) . 1_545 no
O86 C87 1.259(8) . . no
C60 C62 1.488(9) . 1_445 no
O88 C87 1.261(8) . 1_545 no
C62 C63 1.390(9) . . no
N95 C96 1.348(9) . . no
C62 C67 1.392(9) . 1_665 no
N95 C100 1.330(9) . . no
C63 C64 1.375(10) . . no
C8 C9 1.383(9) . . no
C64 C65 1.379(10) . . no
C8 C12 1.495(9) . . no
C65 C66 1.373(10) . 1_565 no
C9 C10 1.408(9) . . no
C66 C67 1.402(10) . 1_655 no
C10 C18 1.484(9) . . no
C69 C71 1.488(9) . . no
C12 C13 1.386(9) . . no
C71 C72 1.386(9) . . no
C12 C17 1.395(10) . . no
C71 C76 1.403(9) . . no
C13 C14 1.385(10) . . no
C72 C73 1.382(10) . . no
C14 C15 1.364(11) . . no
C73 C74 1.376(10) . . no
C74 C75 1.389(10) . . no
C75 C76 1.376(10) . . no
C78 C80 1.500(9) . 1_545 no
C80 C81 1.384(9) . . no
C80 C85 1.378(9) . 1_565 no
C81 C82 1.413(10) . 1_565 no
C82 C83 1.372(10) . 1_445 no
C83 C84 1.380(10) . 1_655 no
C84 C85 1.387(9) . 1_565 no
C87 C89 1.499(10) . . no
C89 C90 1.388(10) . 1_565 no
C89 C94 1.392(10) . 1_565 no
C90 C91 1.374(11) . . no
C91 C92 1.400(12) . 1_545 no
C92 C93 1.367(12) . 1_565 no
C93 C94 1.374(10) . . no
C96 C97 1.365(10) . . no
C97 C98 1.374(12) . 1_565 no
C98 C99 1.365(11) . . no
C99 C100 1.387(10) . 1_545 no
C9 H1 0.966(6) . . no
C93 H51 0.987(8) . . no
C13 H2 0.988(7) . . no
C94 H52 0.993(8) . . no
C14 H3 0.981(8) . . no
C96 H53 0.975(8) . 1_565 no
C15 H4 0.975(7) . . no
C97 H54 0.959(8) . 1_565 no
C16 H5 0.982(8) . . no
C98 H55 0.965(8) . 1_545 no
C17 H6 0.964(7) . . no
C99 H56 0.969(8) . . no
C19 H7 0.976(7) . . no
C100 H57 0.988(8) . 1_565 no
C20 H8 0.976(8) . . no
C21 H9 0.971(7) . . no
C22 H10 0.990(7) . . no
C23 H11 0.969(7) . . no
C26 H12 0.963(7) . . no
C30 H13 0.986(8) . 1_545 no
C31 H14 0.972(8) . 1_565 no
C32 H15 0.972(8) . 1_565 no
C33 H16 0.978(8) . . no
C34 H17 0.980(8) . . no
C36 H18 0.979(7) . . no
C37 H19 0.971(7) . . no
C38 H20 0.979(7) . . no
C39 H21 0.975(7) . . no
C40 H22 0.973(7) . 1_665 no
C45 H23 0.973(7) . 1_545 no
C46 H24 0.988(8) . 1_565 no
C47 H25 0.971(7) . 1_565 no
C48 H26 0.975(8) . . no
C49 H27 0.976(7) . . no
C54 H28 0.980(7) . . no
C55 H29 0.962(7) . 1_565 no
C56 H30 0.967(7) . 1_565 no
C57 H31 0.964(7) . . no
C58 H32 0.972(7) . 1_565 no
C63 H33 0.973(7) . . no
C64 H34 0.978(7) . 1_665 no
C65 H35 0.963(7) . 1_665 no
C66 H36 0.978(8) . 1_655 no
C67 H37 0.975(7) . . no
C72 H38 0.965(7) . . no
C73 H39 0.968(7) . . no
C74 H40 0.977(7) . . no
C75 H41 0.969(7) . . no
C76 H42 0.980(7) . . no
C81 H43 0.966(7) . 1_455 no
C82 H44 0.972(7) . 1_445 no
C83 H45 0.978(7) . . no
C84 H46 0.970(8) . . no
C85 H47 0.987(7) . 1_545 no
C90 H48 0.990(9) . 1_545 no
C91 H49 0.980(9) . . no
C92 H50 0.968(9) . 1_565 no
