#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307599.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_4307599
loop_
_publ_author_name
'Guillem Aromí'
'Patrick Gamez'
'J. Krzystek'
'Huub Kooijman'
'Anthony L. Spek'
'Elizabeth J. MacLean'
'Simon J. Teat'
'Harriott Nowell'
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       h.kooijman@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. H. Kooijman'
_publ_contact_author_phone       '+31 30 2532533'
_publ_section_title
;
Novel Linear Transition Metal Clusters of a Heptadentate Bis-β-diketone
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2519
_journal_page_last               2529
_journal_paper_doi               10.1021/ic062075v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C64 H64 Mn4 N4 O22, 0.14(H2 O), 0.14(H2 O)'
_chemical_formula_sum            'C64 H64.56 Mn4 N4 O22.28'
_chemical_formula_weight         1466.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8846(11)
_cell_length_b                   15.8321(11)
_cell_length_c                   14.0294(10)
_cell_measurement_reflns_used    7364
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      50.26
_cell_measurement_theta_min      5.30
_cell_volume                     3236.9(4)
_computing_cell_refinement       'Bruker SAINT v7.12a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.12a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with wide frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6711
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37740
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.4458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                7410
_reflns_number_total             9794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062075vsi20061030_124021_6.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4307599
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.01070(13) 0.32877(13) 0.78794(16) 0.0385(4) Uani 1 1 d . . .
C2 C 1.08563(15) 0.29883(14) 0.87338(18) 0.0478(5) Uani 1 1 d . . .
C3 C 1.08780(15) 0.30693(14) 0.97166(18) 0.0496(6) Uani 1 1 d . . .
C4 C 1.01749(16) 0.34561(17) 0.98812(18) 0.0542(6) Uani 1 1 d . . .
C5 C 0.94531(15) 0.37882(15) 0.90446(16) 0.0466(5) Uani 1 1 d . . .
C6 C 0.93987(13) 0.37155(12) 0.80358(15) 0.0336(4) Uani 1 1 d . . .
C7 C 0.86185(12) 0.40705(12) 0.71396(14) 0.0309(4) Uani 1 1 d . . .
C8 C 0.81287(12) 0.47687(12) 0.72747(14) 0.0310(4) Uani 1 1 d . . .
C9 C 0.74331(11) 0.51929(11) 0.64763(13) 0.0271(3) Uani 1 1 d . . .
C10 C 0.70175(11) 0.59422(11) 0.67638(13) 0.0264(3) Uani 1 1 d . . .
C11 C 0.75547(12) 0.65790(12) 0.73889(14) 0.0322(4) Uani 1 1 d . . .
C12 C 0.71510(12) 0.72645(12) 0.76586(14) 0.0345(4) Uani 1 1 d . . .
C13 C 0.62085(12) 0.73180(11) 0.72923(14) 0.0302(4) Uani 1 1 d . . .
C14 C 0.56309(11) 0.66941(10) 0.66433(12) 0.0255(3) Uani 1 1 d . . .
C15 C 0.60466(11) 0.59770(10) 0.64050(12) 0.0244(3) Uani 1 1 d . . .
C16 C 0.46161(11) 0.68156(10) 0.61910(12) 0.0255(3) Uani 1 1 d . . .
C17 C 0.42950(12) 0.76480(11) 0.61173(13) 0.0281(3) Uani 1 1 d . . .
C18 C 0.33807(12) 0.79055(11) 0.57123(13) 0.0276(3) Uani 1 1 d . . .
C19 C 0.31571(12) 0.88196(10) 0.56273(13) 0.0284(3) Uani 1 1 d . . .
C20 C 0.38000(14) 0.94232(12) 0.62081(15) 0.0344(4) Uani 1 1 d . . .
C21 C 0.35965(15) 1.02741(12) 0.61095(17) 0.0403(5) Uani 1 1 d . . .
C22 C 0.27413(16) 1.05438(12) 0.54197(17) 0.0429(5) Uani 1 1 d . . .
C23 C 0.20891(15) 0.99667(12) 0.48427(17) 0.0394(4) Uani 1 1 d . . .
C24 C 0.22887(13) 0.91061(12) 0.49459(15) 0.0333(4) Uani 1 1 d . . .
C25 C 0.46378(16) 0.81348(13) 0.37923(18) 0.0473(5) Uani 1 1 d . . .
C26 C 0.30408(15) 0.76062(15) 0.30201(18) 0.0496(6) Uani 1 1 d . . .
C27 C 0.43237(13) 0.66410(12) 0.36662(14) 0.0328(4) Uani 1 1 d . . .
C28 C 0.66265(14) 0.51066(12) 0.28156(15) 0.0342(4) Uani 1 1 d . . .
C29 C 0.6617(2) 0.53610(15) 0.17769(18) 0.0566(7) Uani 1 1 d . . .
C30 C 0.90351(13) 0.37862(12) 0.38478(17) 0.0384(4) Uani 1 1 d . . .
C31 C 0.99966(19) 0.41242(18) 0.2938(2) 0.0636(7) Uani 1 1 d . . .
C32 C 1.06360(15) 0.41072(17) 0.4874(2) 0.0593(7) Uani 1 1 d . . .
H1A H 0.9609 0.3301 0.6466 0.084 Uiso 1 1 calc R . .
H2A H 1.1354 0.2727 0.8635 0.057 Uiso 1 1 calc R . .
H3A H 1.1388 0.2854 1.0292 0.060 Uiso 1 1 calc R . .
H4A H 1.0186 0.3495 1.0562 0.065 Uiso 1 1 calc R . .
H5A H 0.8978 0.4076 0.9162 0.056 Uiso 1 1 calc R . .
H7A H 0.1782 0.8071 0.4525 0.065 Uiso 1 1 calc R . .
H8A H 0.8284 0.4966 0.7963 0.037 Uiso 1 1 calc R . .
H11A H 0.8204 0.6546 0.7635 0.039 Uiso 1 1 calc R . .
H12A H 0.7523 0.7696 0.8095 0.041 Uiso 1 1 calc R . .
H13A H 0.5941 0.7790 0.7484 0.036 Uiso 1 1 calc R . .
H17A H 0.4746 0.8080 0.6369 0.034 Uiso 1 1 calc R . .
H20A H 0.4389 0.9243 0.6680 0.041 Uiso 1 1 calc R . .
H21A H 0.4041 1.0674 0.6513 0.048 Uiso 1 1 calc R . .
H22A H 0.2604 1.1130 0.5344 0.051 Uiso 1 1 calc R . .
H23A H 0.1503 1.0155 0.4374 0.047 Uiso 1 1 calc R . .
H25A H 0.5272 0.7930 0.4108 0.071 Uiso 1 1 calc R . .
H25B H 0.4513 0.8493 0.4290 0.071 Uiso 1 1 calc R . .
H25C H 0.4550 0.8463 0.3168 0.071 Uiso 1 1 calc R . .
H26A H 0.2694 0.7076 0.2864 0.074 Uiso 1 1 calc R . .
H26B H 0.2911 0.7918 0.2374 0.074 Uiso 1 1 calc R . .
H26C H 0.2859 0.7948 0.3489 0.074 Uiso 1 1 calc R . .
H27A H 0.3886 0.6197 0.3473 0.039 Uiso 1 1 calc R . .
H29A H 0.5996 0.5538 0.1318 0.085 Uiso 1 1 calc R . .
H29B H 0.6803 0.4880 0.1467 0.085 Uiso 1 1 calc R . .
H29C H 0.7044 0.5831 0.1871 0.085 Uiso 1 1 calc R . .
H30A H 0.8556 0.3719 0.3179 0.046 Uiso 1 1 calc R . .
H31A H 0.9445 0.3953 0.2340 0.095 Uiso 1 1 calc R . .
H31B H 1.0522 0.3792 0.2953 0.095 Uiso 1 1 calc R . .
H31C H 1.0115 0.4726 0.2882 0.095 Uiso 1 1 calc R . .
H32A H 1.0478 0.3910 0.5445 0.089 Uiso 1 1 calc R . .
H32B H 1.0788 0.4710 0.4965 0.089 Uiso 1 1 calc R . .
H32C H 1.1166 0.3789 0.4876 0.089 Uiso 1 1 calc R . .
Mn1 Mn 0.747717(17) 0.391875(16) 0.47167(2) 0.02596(7) Uani 1 1 d . . .
Mn2 Mn 0.570151(17) 0.516710(16) 0.437200(19) 0.02398(7) Uani 1 1 d . . .
N1 N 0.98590(11) 0.39774(11) 0.38909(15) 0.0410(4) Uani 1 1 d . . .
N2 N 0.40156(11) 0.74232(10) 0.35137(13) 0.0354(3) Uani 1 1 d . . .
O1 O 1.01190(10) 0.31621(11) 0.69276(12) 0.0561(4) Uani 1 1 d . . .
O2 O 0.84422(9) 0.37265(9) 0.62665(10) 0.0377(3) Uani 1 1 d . . .
O3 O 0.71308(8) 0.49840(8) 0.55079(9) 0.0283(3) Uani 1 1 d . . .
O4 O 0.55764(8) 0.53335(7) 0.58561(9) 0.0263(2) Uani 1 1 d . . .
O5 O 0.40748(8) 0.61858(7) 0.58595(10) 0.0284(3) Uani 1 1 d . . .
O6 O 0.26908(8) 0.73969(8) 0.53714(11) 0.0343(3) Uani 1 1 d . . .
O7 O 0.16154(9) 0.85720(9) 0.43558(11) 0.0433(3) Uani 1 1 d . . .
O8 O 0.51464(9) 0.64471(8) 0.40445(10) 0.0362(3) Uani 1 1 d . . .
O9 O 0.60325(9) 0.54258(8) 0.30796(10) 0.0369(3) Uani 1 1 d . . .
O10 O 0.72334(9) 0.45914(9) 0.33488(11) 0.0385(3) Uani 1 1 d . . .
O11 O 0.88398(9) 0.36888(10) 0.46074(11) 0.0431(3) Uani 1 1 d . . .
O1S O 1.2977(10) 0.2206(9) 1.0103(11) 0.073(6) Uiso 0.142(6) 1 d P . .
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
O4 Mn2 O9 120.05(5) 3_666 . ?
O4 Mn2 O8 91.92(5) 3_666 . ?
O9 Mn2 O8 81.81(5) . . ?
O4 Mn2 O4 74.90(5) 3_666 . ?
O9 Mn2 O4 160.01(5) . . ?
O8 Mn2 O4 84.63(5) . . ?
O4 Mn2 O3 135.96(5) 3_666 . ?
O9 Mn2 O3 96.24(5) . . ?
O8 Mn2 O3 119.04(5) . . ?
O4 Mn2 O3 77.63(4) . . ?
O4 Mn2 O5 79.22(4) 3_666 3_666 ?
O9 Mn2 O5 87.28(5) . 3_666 ?
O8 Mn2 O5 160.14(5) . 3_666 ?
O4 Mn2 O5 109.68(5) . 3_666 ?
O3 Mn2 O5 78.50(4) . 3_666 ?
O10 Mn1 O6 118.61(6) . 3_666 ?
O10 Mn1 O2 143.73(6) . . ?
O6 Mn1 O2 86.62(5) 3_666 . ?
O10 Mn1 O3 94.60(5) . . ?
O6 Mn1 O3 137.53(5) 3_666 . ?
O2 Mn1 O3 79.48(5) . . ?
O10 Mn1 O11 81.51(5) . . ?
O6 Mn1 O11 86.50(5) 3_666 . ?
O2 Mn1 O11 74.09(5) . . ?
O3 Mn1 O11 126.50(5) . . ?
O10 Mn1 O5 86.11(5) . 3_666 ?
O6 Mn1 O5 79.18(4) 3_666 3_666 ?
O2 Mn1 O5 126.28(5) . 3_666 ?
O3 Mn1 O5 77.43(4) . 3_666 ?
O11 Mn1 O5 153.68(5) . 3_666 ?
C9 O3 Mn1 131.50(11) . . ?
C9 O3 Mn2 124.73(10) . . ?
Mn1 O3 Mn2 97.33(5) . . ?
C16 O5 Mn2 133.14(11) . 3_666 ?
C16 O5 Mn1 131.58(11) . 3_666 ?
Mn2 O5 Mn1 95.28(4) 3_666 3_666 ?
C15 O4 Mn2 132.56(10) . 3_666 ?
C15 O4 Mn2 113.92(10) . . ?
Mn2 O4 Mn2 105.10(5) 3_666 . ?
C18 O6 Mn1 135.38(11) . 3_666 ?
C28 O9 Mn2 130.48(12) . . ?
C27 O8 Mn2 126.10(12) . . ?
O5 C16 C17 122.31(15) . . ?
O5 C16 C14 120.75(15) . . ?
C17 C16 C14 116.91(15) . . ?
C28 O10 Mn1 133.99(12) . . ?
O3 C9 C8 124.50(16) . . ?
O3 C9 C10 118.02(15) . . ?
C8 C9 C10 117.48(15) . . ?
C13 C14 C15 117.99(15) . . ?
C13 C14 C16 120.04(15) . . ?
C15 C14 C16 121.91(15) . . ?
C7 O2 Mn1 136.06(12) . . ?
C20 C19 C24 117.86(16) . . ?
C20 C19 C18 121.56(16) . . ?
C24 C19 C18 120.57(16) . . ?
C30 O11 Mn1 128.03(14) . . ?
C11 C10 C15 120.32(16) . . ?
C11 C10 C9 121.57(15) . . ?
C15 C10 C9 118.08(14) . . ?
O4 C15 C14 123.27(15) . . ?
O4 C15 C10 117.45(14) . . ?
C14 C15 C10 119.28(15) . . ?
O6 C18 C17 124.26(16) . . ?
O6 C18 C19 116.01(15) . . ?
C17 C18 C19 119.70(15) . . ?
C5 C6 C1 118.10(18) . . ?
C5 C6 C7 121.73(18) . . ?
C1 C6 C7 120.17(17) . . ?
C9 C8 C7 125.06(16) . . ?
C9 C8 H8A 117.5 . . ?
C7 C8 H8A 117.5 . . ?
C18 C17 C16 126.49(16) . . ?
C18 C17 H17A 116.8 . . ?
C16 C17 H17A 116.8 . . ?
O2 C7 C8 123.16(16) . . ?
O2 C7 C6 116.52(16) . . ?
C8 C7 C6 120.30(17) . . ?
C24 O7 H7A 109.5 . . ?
C27 N2 C25 121.24(17) . . ?
C27 N2 C26 121.46(18) . . ?
C25 N2 C26 117.25(17) . . ?
O8 C27 N2 124.30(18) . . ?
O8 C27 H27A 117.9 . . ?
N2 C27 H27A 117.9 . . ?
C30 N1 C32 121.8(2) . . ?
C30 N1 C31 120.2(2) . . ?
C32 N1 C31 117.88(19) . . ?
C12 C13 C14 121.97(16) . . ?
C12 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
O9 C28 O10 125.22(17) . . ?
O9 C28 C29 117.40(18) . . ?
O10 C28 C29 117.37(18) . . ?
C1 O1 H1A 109.5 . . ?
C10 C11 C12 120.45(16) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C20 C21 C22 119.78(19) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
O7 C24 C23 117.04(18) . . ?
O7 C24 C19 122.44(16) . . ?
C23 C24 C19 120.52(18) . . ?
C21 C20 C19 121.40(19) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
O11 C30 N1 125.1(2) . . ?
O11 C30 H30A 117.5 . . ?
N1 C30 H30A 117.5 . . ?
C13 C12 C11 119.85(17) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C22 C23 C24 120.06(19) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
O1 C1 C2 117.04(19) . . ?
O1 C1 C6 123.40(17) . . ?
C2 C1 C6 119.5(2) . . ?
C23 C22 C21 120.37(18) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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
Mn2 O4 2.0819(12) 3_666 ?
Mn2 O9 2.1190(13) . ?
Mn2 O8 2.1847(13) . ?
Mn2 O4 2.1847(12) . ?
Mn2 O3 2.2134(12) . ?
Mn2 O5 2.2160(12) 3_666 ?
Mn1 O10 2.0917(13) . ?
Mn1 O6 2.0972(13) 3_666 ?
Mn1 O2 2.1255(13) . ?
Mn1 O3 2.2058(12) . ?
Mn1 O11 2.2594(14) . ?
Mn1 O5 2.2743(12) 3_666 ?
O3 C9 1.291(2) . ?
O5 C16 1.277(2) . ?
O5 Mn2 2.2160(12) 3_666 ?
O5 Mn1 2.2743(12) 3_666 ?
O4 C15 1.3157(19) . ?
O4 Mn2 2.0819(12) 3_666 ?
O6 C18 1.289(2) . ?
O6 Mn1 2.0972(13) 3_666 ?
O9 C28 1.249(2) . ?
O8 C27 1.238(2) . ?
C16 C17 1.402(2) . ?
C16 C14 1.491(2) . ?
O10 C28 1.257(2) . ?
C9 C8 1.393(2) . ?
C9 C10 1.489(2) . ?
C14 C13 1.408(2) . ?
C14 C15 1.419(2) . ?
O2 C7 1.266(2) . ?
C19 C20 1.399(2) . ?
C19 C24 1.405(3) . ?
C19 C18 1.484(2) . ?
O11 C30 1.232(2) . ?
C10 C11 1.385(2) . ?
C10 C15 1.420(2) . ?
C18 C17 1.393(2) . ?
C6 C5 1.388(3) . ?
C6 C1 1.403(3) . ?
C6 C7 1.481(2) . ?
C8 C7 1.407(3) . ?
C8 H8A 0.9500 . ?
C17 H17A 0.9500 . ?
O7 C24 1.356(2) . ?
O7 H7A 0.8400 . ?
N2 C27 1.317(2) . ?
N2 C25 1.446(3) . ?
N2 C26 1.452(3) . ?
C27 H27A 0.9500 . ?
N1 C30 1.321(2) . ?
N1 C32 1.454(3) . ?
N1 C31 1.456(3) . ?
C13 C12 1.379(2) . ?
C13 H13A 0.9500 . ?
C28 C29 1.506(3) . ?
O1 C1 1.358(3) . ?
O1 H1A 0.8400 . ?
C11 C12 1.388(3) . ?
C11 H11A 0.9500 . ?
C21 C20 1.379(3) . ?
C21 C22 1.385(3) . ?
C21 H21A 0.9500 . ?
C24 C23 1.393(3) . ?
C20 H20A 0.9500 . ?
C30 H30A 0.9500 . ?
C12 H12A 0.9500 . ?
C23 C22 1.377(3) . ?
C23 H23A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C5 C4 1.378(3) . ?
C5 H5A 0.9500 . ?
C1 C2 1.394(3) . ?
C22 H22A 0.9500 . ?
C2 C3 1.371(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(3) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O6 0.84 1.81 2.5441(18) 145.3 .
O1 H1A O2 0.84 1.89 2.6051(19) 142.8 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Mn1 O3 C9 -148.64(14) . . . . ?
O6 Mn1 O3 C9 68.29(16) 3_666 . . . ?
O2 Mn1 O3 C9 -4.76(14) . . . . ?
O11 Mn1 O3 C9 -65.80(16) . . . . ?
O5 Mn1 O3 C9 126.39(15) 3_666 . . . ?
O10 Mn1 O3 Mn2 59.63(5) . . . . ?
O6 Mn1 O3 Mn2 -83.44(8) 3_666 . . . ?
O2 Mn1 O3 Mn2 -156.50(6) . . . . ?
O11 Mn1 O3 Mn2 142.47(5) . . . . ?
O5 Mn1 O3 Mn2 -25.34(4) 3_666 . . . ?
O4 Mn2 O3 C9 -67.50(15) 3_666 . . . ?
O9 Mn2 O3 C9 145.58(13) . . . . ?
O8 Mn2 O3 C9 61.50(14) . . . . ?
O4 Mn2 O3 C9 -15.12(13) . . . . ?
O5 Mn2 O3 C9 -128.49(13) 3_666 . . . ?
O4 Mn2 O3 Mn1 86.93(7) 3_666 . . . ?
O9 Mn2 O3 Mn1 -59.98(5) . . . . ?
O8 Mn2 O3 Mn1 -144.06(5) . . . . ?
O4 Mn2 O3 Mn1 139.31(5) . . . . ?
O5 Mn2 O3 Mn1 25.95(5) 3_666 . . . ?
O4 Mn2 O4 C15 -152.39(13) 3_666 . . . ?
O9 Mn2 O4 C15 -11.5(2) . . . . ?
O8 Mn2 O4 C15 -58.93(11) . . . . ?
O3 Mn2 O4 C15 62.38(11) . . . . ?
O5 Mn2 O4 C15 135.21(10) 3_666 . . . ?
O4 Mn2 O4 Mn2 0.0 3_666 . . 3_666 ?
O9 Mn2 O4 Mn2 140.86(12) . . . 3_666 ?
O8 Mn2 O4 Mn2 93.45(6) . . . 3_666 ?
O3 Mn2 O4 Mn2 -145.23(6) . . . 3_666 ?
O5 Mn2 O4 Mn2 -72.41(6) 3_666 . . 3_666 ?
O4 Mn2 O9 C28 -115.23(17) 3_666 . . . ?
O8 Mn2 O9 C28 157.30(18) . . . . ?
O4 Mn2 O9 C28 109.5(2) . . . . ?
O3 Mn2 O9 C28 38.77(18) . . . . ?
O5 Mn2 O9 C28 -39.34(17) 3_666 . . . ?
O4 Mn2 O8 C27 -12.01(15) 3_666 . . . ?
O9 Mn2 O8 C27 108.08(15) . . . . ?
O4 Mn2 O8 C27 -86.65(15) . . . . ?
O3 Mn2 O8 C27 -159.30(14) . . . . ?
O5 Mn2 O8 C27 50.7(2) 3_666 . . . ?
Mn2 O5 C16 C17 169.85(12) 3_666 . . . ?
Mn1 O5 C16 C17 -9.5(2) 3_666 . . . ?
Mn2 O5 C16 C14 -7.9(2) 3_666 . . . ?
Mn1 O5 C16 C14 172.79(11) 3_666 . . . ?
O6 Mn1 O10 C28 111.09(18) 3_666 . . . ?
O2 Mn1 O10 C28 -119.86(18) . . . . ?
O3 Mn1 O10 C28 -41.38(19) . . . . ?
O11 Mn1 O10 C28 -167.64(19) . . . . ?
O5 Mn1 O10 C28 35.65(18) 3_666 . . . ?
Mn1 O3 C9 C8 3.3(3) . . . . ?
Mn2 O3 C9 C8 148.47(14) . . . . ?
Mn1 O3 C9 C10 -177.16(11) . . . . ?
Mn2 O3 C9 C10 -32.0(2) . . . . ?
O5 C16 C14 C13 -159.83(16) . . . . ?
C17 C16 C14 C13 22.3(2) . . . . ?
O5 C16 C14 C15 22.9(2) . . . . ?
C17 C16 C14 C15 -154.89(16) . . . . ?
O10 Mn1 O2 C7 86.8(2) . . . . ?
O6 Mn1 O2 C7 -136.27(18) 3_666 . . . ?
O3 Mn1 O2 C7 3.41(18) . . . . ?
O11 Mn1 O2 C7 136.41(19) . . . . ?
O5 Mn1 O2 C7 -62.3(2) 3_666 . . . ?
O10 Mn1 O11 C30 -16.31(17) . . . . ?
O6 Mn1 O11 C30 103.30(17) 3_666 . . . ?
O2 Mn1 O11 C30 -169.21(18) . . . . ?
O3 Mn1 O11 C30 -105.77(17) . . . . ?
O5 Mn1 O11 C30 46.5(2) 3_666 . . . ?
O3 C9 C10 C11 -130.09(18) . . . . ?
C8 C9 C10 C11 49.4(2) . . . . ?
O3 C9 C10 C15 51.9(2) . . . . ?
C8 C9 C10 C15 -128.60(17) . . . . ?
Mn2 O4 C15 C14 -27.3(2) 3_666 . . . ?
Mn2 O4 C15 C14 115.25(15) . . . . ?
Mn2 O4 C15 C10 153.09(12) 3_666 . . . ?
Mn2 O4 C15 C10 -64.33(16) . . . . ?
C13 C14 C15 O4 176.04(15) . . . . ?
C16 C14 C15 O4 -6.7(2) . . . . ?
C13 C14 C15 C10 -4.4(2) . . . . ?
C16 C14 C15 C10 172.89(15) . . . . ?
C11 C10 C15 O4 -176.77(16) . . . . ?
C9 C10 C15 O4 1.3(2) . . . . ?
C11 C10 C15 C14 3.6(2) . . . . ?
C9 C10 C15 C14 -178.29(15) . . . . ?
Mn1 O6 C18 C17 3.0(3) 3_666 . . . ?
Mn1 O6 C18 C19 -178.74(12) 3_666 . . . ?
C20 C19 C18 O6 162.19(16) . . . . ?
C24 C19 C18 O6 -18.5(2) . . . . ?
C20 C19 C18 C17 -19.5(3) . . . . ?
C24 C19 C18 C17 159.82(17) . . . . ?
O3 C9 C8 C7 2.0(3) . . . . ?
C10 C9 C8 C7 -177.55(16) . . . . ?
O6 C18 C17 C16 2.2(3) . . . . ?
C19 C18 C17 C16 -175.98(16) . . . . ?
O5 C16 C17 C18 1.4(3) . . . . ?
C14 C16 C17 C18 179.25(16) . . . . ?
Mn1 O2 C7 C8 -0.4(3) . . . . ?
Mn1 O2 C7 C6 -178.74(13) . . . . ?
C9 C8 C7 O2 -3.6(3) . . . . ?
C9 C8 C7 C6 174.72(17) . . . . ?
C5 C6 C7 O2 -154.62(19) . . . . ?
C1 C6 C7 O2 25.0(3) . . . . ?
C5 C6 C7 C8 27.0(3) . . . . ?
C1 C6 C7 C8 -153.36(18) . . . . ?
Mn2 O8 C27 N2 177.51(13) . . . . ?
C25 N2 C27 O8 -0.4(3) . . . . ?
C26 N2 C27 O8 177.00(18) . . . . ?
C15 C14 C13 C12 2.7(3) . . . . ?
C16 C14 C13 C12 -174.63(17) . . . . ?
Mn2 O9 C28 O10 -7.2(3) . . . . ?
Mn2 O9 C28 C29 173.02(15) . . . . ?
Mn1 O10 C28 O9 8.9(3) . . . . ?
Mn1 O10 C28 C29 -171.26(16) . . . . ?
C15 C10 C11 C12 -1.0(3) . . . . ?
C9 C10 C11 C12 -179.02(17) . . . . ?
C20 C19 C24 O7 -179.40(17) . . . . ?
C18 C19 C24 O7 1.3(3) . . . . ?
C20 C19 C24 C23 1.3(3) . . . . ?
C18 C19 C24 C23 -177.98(17) . . . . ?
C22 C21 C20 C19 -0.3(3) . . . . ?
C24 C19 C20 C21 -0.8(3) . . . . ?
C18 C19 C20 C21 178.51(17) . . . . ?
Mn1 O11 C30 N1 151.09(16) . . . . ?
C32 N1 C30 O11 -0.9(3) . . . . ?
C31 N1 C30 O11 -176.5(2) . . . . ?
C14 C13 C12 C11 -0.1(3) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
O7 C24 C23 C22 179.92(18) . . . . ?
C19 C24 C23 C22 -0.8(3) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C7 C6 C5 C4 179.7(2) . . . . ?
C5 C6 C1 O1 178.6(2) . . . . ?
C7 C6 C1 O1 -1.0(3) . . . . ?
C5 C6 C1 C2 -3.1(3) . . . . ?
C7 C6 C1 C2 177.28(19) . . . . ?
C24 C23 C22 C21 -0.4(3) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
O1 C1 C2 C3 -178.0(2) . . . . ?
C6 C1 C2 C3 3.6(3) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C6 C5 C4 C3 2.5(4) . . . . ?
