#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:14:50 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/67/4346777.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_4346777
loop_
_publ_author_name
'Escriche-Tur, Luis'
'Jover, Jesús'
'Font-Bardia, Mercè'
'Aullón, Gabriel'
'Corbella, Montserrat'
_publ_section_title
;
 Magnetic Behavior of Heterometallic Wheels Having a [Mn(IV)6M2O9](10+)
 Core with M = Ca(2+) and Sr(2+).
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11596
_journal_page_last               11605
_journal_paper_doi               10.1021/acs.inorgchem.5b02131
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C165 H199.98 Ca2 Mn6 O39, 10(C2 H3 N)'
_chemical_formula_sum            'C185 H230 Ca2 Mn6 N10 O39'
_chemical_formula_weight         3627.59
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.5284(13)
_cell_length_b                   19.5284(13)
_cell_length_c                   28.677(2)
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.20
_cell_volume                     9471.0(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            228289
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'solid plates'
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0545
_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)+(0.0636P)²+24.1672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                4589
_reflns_number_total             5757
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5b02131_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9471.2(11)
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4346777
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'y, -x+y, z+1/2'
'-x+y, -x, z'
'x-y, x, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'-y, x-y, -z-1/2'
'x-y, x, -z'
'-x+y, -x, -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
C1W C 0.1351(6) 0.2422(6) 0.2500 0.128(5) Uani 1 2 d S
C2W C 0.0575(8) 0.1706(7) 0.2500 0.092(3) Uani 1 2 d S
N1W N -0.0093(7) 0.1125(6) 0.2500 0.100(3) Uani 1 2 d S
C4W C -0.0359(5) 0.1237(6) 0.3693(3) 0.120(3) Uani 1 1 d .
C3W C -0.1086(6) 0.0589(7) 0.3503(3) 0.192(7) Uani 1 1 d .
N2W N 0.0202(5) 0.1710(8) 0.3842(4) 0.255(8) Uani 1 1 d .
C5W C 0.0000 0.0000 0.4746(4) 0.073(3) Uani 1 3 d S
N3W N 0.0000 0.0000 0.4349(9) 0.143(10) Uani 0.50 3 d SP
Mn1 Mn 0.21702(4) 0.49224(4) 0.2500 0.01902(18) Uani 1 2 d S
Mn2 Mn 0.15704(4) 0.59141(4) 0.2500 0.01886(18) Uani 1 2 d S
Ca1 Ca 0.3333 0.6667 0.31374(4) 0.0235(3) Uani 1 3 d S
O1 O 0.19293(12) 0.54682(12) 0.29311(7) 0.0197(5) Uani 1 1 d .
O2 O 0.31971(17) 0.57288(17) 0.2500 0.0207(6) Uani 1 2 d S
O3 O 0.10392(18) 0.40862(18) 0.2500 0.0254(7) Uani 1 2 d S
O4 O 0.05326(18) 0.49055(18) 0.2500 0.0234(7) Uani 1 2 d S
O5 O 0.36923(12) 0.48394(12) 0.29783(8) 0.0234(5) Uani 1 1 d .
O6 O 0.23596(13) 0.43252(13) 0.29830(8) 0.0252(5) Uani 1 1 d .
O7 O 0.42216(14) 0.75625(14) 0.37456(8) 0.0317(6) Uani 1 1 d .
O8 O 0.39261(15) 0.85321(14) 0.38090(8) 0.0328(6) Uani 1 1 d .
H8 H 0.3807 0.8425 0.3534 0.049 Uiso 0.83 1 calc PR
C1 C 0.0477(3) 0.4235(3) 0.2500 0.0186(9) Uani 1 2 d S
C2 C -0.0347(3) 0.3528(3) 0.2500 0.0361(5) Uani 1 2 d S
C3 C -0.0464(3) 0.2769(3) 0.2500 0.0361(5) Uani 1 2 d S
H3 H -0.0027 0.2697 0.2500 0.043 Uiso 1 2 calc SR
C4 C -0.1212(3) 0.2115(3) 0.2500 0.0361(5) Uani 1 2 d S
H4 H -0.1270 0.1613 0.2500 0.043 Uiso 1 2 calc SR
C5 C -0.1876(3) 0.2192(3) 0.2500 0.0361(5) Uani 1 2 d S
C6 C -0.1761(3) 0.2952(3) 0.2500 0.0361(5) Uani 1 2 d S
H6 H -0.2198 0.3021 0.2500 0.043 Uiso 1 2 calc SR
C7 C -0.1013(3) 0.3608(3) 0.2500 0.0361(5) Uani 1 2 d S
H7 H -0.0956 0.4111 0.2500 0.043 Uiso 1 2 calc SR
C8 C -0.2720(3) 0.1472(3) 0.2500 0.0354(12) Uani 1 2 d SD
C9 C -0.2738(4) 0.0684(4) 0.2500 0.0578(18) Uani 1 2 d SD
H9A H -0.3280(9) 0.0256(6) 0.2500 0.087 Uiso 1 2 d SD
H9B H -0.2486(15) 0.0641(10) 0.2780(9) 0.087 Uiso 1 1 d D
C10 C -0.3166(2) 0.1495(3) 0.29318(15) 0.0498(11) Uani 1 1 d .
H10A H -0.3160 0.1989 0.2941 0.075 Uiso 1 1 calc R
H10B H -0.2914 0.1444 0.3207 0.075 Uiso 1 1 calc R
H10C H -0.3702 0.1068 0.2919 0.075 Uiso 1 1 calc R
C11 C 0.30002(19) 0.43932(19) 0.31387(11) 0.0236(7) Uani 1 1 d .
C12 C 0.29431(19) 0.38994(19) 0.35464(11) 0.0237(7) Uani 1 1 d .
C13 C 0.3610(2) 0.3901(2) 0.37104(12) 0.0283(7) Uani 1 1 d .
H13 H 0.4091 0.4202 0.3559 0.034 Uiso 1 1 calc R
C14 C 0.3568(2) 0.3458(2) 0.40984(12) 0.0314(8) Uani 1 1 d .
H14 H 0.4021 0.3460 0.4200 0.038 Uiso 1 1 calc R
C15 C 0.2867(2) 0.3014(2) 0.43365(12) 0.0281(7) Uani 1 1 d .
C16 C 0.2196(2) 0.3007(2) 0.41655(13) 0.0350(8) Uani 1 1 d .
H16 H 0.1715 0.2706 0.4317 0.042 Uiso 1 1 calc R
C17 C 0.2230(2) 0.3441(2) 0.37744(13) 0.0349(8) Uani 1 1 d .
H17 H 0.1774 0.3424 0.3665 0.042 Uiso 1 1 calc R
C18 C 0.2819(2) 0.2574(2) 0.47907(13) 0.0320(8) Uani 1 1 d .
C19 C 0.2702(3) 0.3014(3) 0.51943(14) 0.0463(10) Uani 1 1 d .
H19A H 0.2669 0.2747 0.5482 0.070 Uiso 1 1 calc R
H19B H 0.2222 0.3028 0.5148 0.070 Uiso 1 1 calc R
H19C H 0.3141 0.3545 0.5208 0.070 Uiso 1 1 calc R
C20 C 0.3575(2) 0.2544(2) 0.48828(14) 0.0395(9) Uani 1 1 d .
H20A H 0.3520 0.2264 0.5168 0.059 Uiso 1 1 calc R
H20B H 0.4015 0.3072 0.4908 0.059 Uiso 1 1 calc R
H20C H 0.3665 0.2276 0.4630 0.059 Uiso 1 1 calc R
C21 C 0.2118(2) 0.1729(2) 0.47746(15) 0.0418(9) Uani 1 1 d .
H21A H 0.2096 0.1462 0.5060 0.063 Uiso 1 1 calc R
H21B H 0.2181 0.1452 0.4517 0.063 Uiso 1 1 calc R
H21C H 0.1637 0.1743 0.4737 0.063 Uiso 1 1 calc R
C22 C 0.4186(2) 0.8071(2) 0.39774(12) 0.0272(7) Uani 1 1 d .
C23 C 0.4419(2) 0.8222(2) 0.44762(12) 0.0296(8) Uani 1 1 d .
C24 C 0.4411(2) 0.8832(2) 0.47214(12) 0.0347(8) Uani 1 1 d .
H24 H 0.4270 0.9165 0.4570 0.042 Uiso 1 1 calc R
C25 C 0.4612(2) 0.8945(2) 0.51909(13) 0.0358(8) Uani 1 1 d .
H25 H 0.4609 0.9360 0.5348 0.043 Uiso 1 1 calc R
C26 C 0.4816(2) 0.8458(2) 0.54312(12) 0.0305(8) Uani 1 1 d .
C27 C 0.4806(2) 0.7843(2) 0.51797(13) 0.0365(9) Uani 1 1 d .
H27 H 0.4924 0.7495 0.5333 0.044 Uiso 1 1 calc R
C28 C 0.4629(2) 0.7734(2) 0.47142(13) 0.0345(8) Uani 1 1 d .
H28 H 0.4648 0.7329 0.4556 0.041 Uiso 1 1 calc R
C29 C 0.4995(2) 0.8561(2) 0.59569(13) 0.0353(8) Uani 1 1 d .
C30 C 0.4215(3) 0.8036(3) 0.62130(16) 0.0578(13) Uani 1 1 d .
H30A H 0.3834 0.8187 0.6126 0.087 Uiso 1 1 calc R
H30B H 0.4303 0.8099 0.6544 0.087 Uiso 1 1 calc R
H30C H 0.4019 0.7493 0.6130 0.087 Uiso 1 1 calc R
C31 C 0.5329(3) 0.9423(3) 0.61159(15) 0.0516(11) Uani 1 1 d .
H31A H 0.4965 0.9599 0.6033 0.077 Uiso 1 1 calc R
H31B H 0.5828 0.9753 0.5966 0.077 Uiso 1 1 calc R
H31C H 0.5401 0.9456 0.6448 0.077 Uiso 1 1 calc R
C32 C 0.5594(2) 0.8313(2) 0.60991(13) 0.0381(9) Uani 1 1 d .
H32A H 0.5686 0.8386 0.6429 0.057 Uiso 1 1 calc R
H32B H 0.6081 0.8631 0.5935 0.057 Uiso 1 1 calc R
H32C H 0.5389 0.7766 0.6022 0.057 Uiso 1 1 calc R
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'
Ca Ca 0.2262 0.3064 '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'
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'
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
N1W C2W C1W 177.1(10) . .
N2W C4W C3W 177.4(15) . .
N3W C5W C5W 180.000(6) . 7_556
O2 Mn1 O1 89.37(10) . .
O2 Mn1 O1 89.37(10) . 8_556
O1 Mn1 O1 84.39(13) . 8_556
O2 Mn1 O6 93.47(9) . 8_556
O1 Mn1 O6 175.99(10) . 8_556
O1 Mn1 O6 92.80(9) 8_556 8_556
O2 Mn1 O6 93.47(9) . .
O1 Mn1 O6 92.80(9) . .
O1 Mn1 O6 175.99(10) 8_556 .
O6 Mn1 O6 89.86(13) 8_556 .
O2 Mn1 O3 177.21(13) . .
O1 Mn1 O3 88.56(9) . .
O1 Mn1 O3 88.56(9) 8_556 .
O6 Mn1 O3 88.50(9) 8_556 .
O6 Mn1 O3 88.50(9) . .
O2 Mn1 Mn2 93.67(10) . .
O1 Mn1 Mn2 42.39(6) . .
O1 Mn1 Mn2 42.39(6) 8_556 .
O6 Mn1 Mn2 134.43(7) 8_556 .
O6 Mn1 Mn2 134.43(7) . .
O3 Mn1 Mn2 83.54(9) . .
O2 Mn1 Ca1 42.83(6) . .
O1 Mn1 Ca1 47.01(7) . .
O1 Mn1 Ca1 90.94(7) 8_556 .
O6 Mn1 Ca1 136.10(7) 8_556 .
O6 Mn1 Ca1 89.22(7) . .
O3 Mn1 Ca1 135.33(6) . .
Mn2 Mn1 Ca1 67.024(17) . .
O2 Mn1 Ca1 42.83(6) . 8_556
O1 Mn1 Ca1 90.94(7) . 8_556
O1 Mn1 Ca1 47.01(7) 8_556 8_556
O6 Mn1 Ca1 89.22(7) 8_556 8_556
O6 Mn1 Ca1 136.10(7) . 8_556
O3 Mn1 Ca1 135.33(6) . 8_556
Mn2 Mn1 Ca1 67.024(17) . 8_556
Ca1 Mn1 Ca1 62.63(3) . 8_556
O2 Mn2 O1 89.76(10) 5_565 8_556
O2 Mn2 O1 89.76(10) 5_565 .
O1 Mn2 O1 84.38(13) 8_556 .
O2 Mn2 O5 93.61(9) 5_565 12_566
O1 Mn2 O5 92.91(9) 8_556 12_566
O1 Mn2 O5 175.67(10) . 12_566
O2 Mn2 O5 93.61(9) 5_565 5_565
O1 Mn2 O5 175.67(10) 8_556 5_565
O1 Mn2 O5 92.91(9) . 5_565
O5 Mn2 O5 89.58(13) 12_566 5_565
O2 Mn2 O4 177.52(13) 5_565 .
O1 Mn2 O4 88.40(9) 8_556 .
O1 Mn2 O4 88.40(9) . .
O5 Mn2 O4 88.15(9) 12_566 .
O5 Mn2 O4 88.15(9) 5_565 .
O2 Mn2 Mn1 94.20(10) 5_565 .
O1 Mn2 Mn1 42.39(6) 8_556 .
O1 Mn2 Mn1 42.39(6) . .
O5 Mn2 Mn1 134.46(7) 12_566 .
O5 Mn2 Mn1 134.46(7) 5_565 .
O4 Mn2 Mn1 83.32(9) . .
O2 Mn2 Ca1 42.95(6) 5_565 .
O1 Mn2 Ca1 91.26(7) 8_556 .
O1 Mn2 Ca1 47.30(7) . .
O5 Mn2 Ca1 136.34(7) 12_566 .
O5 Mn2 Ca1 89.37(7) 5_565 .
O4 Mn2 Ca1 135.42(6) . .
Mn1 Mn2 Ca1 67.422(17) . .
O2 Mn2 Ca1 42.95(6) 5_565 8_556
O1 Mn2 Ca1 47.30(7) 8_556 8_556
O1 Mn2 Ca1 91.26(7) . 8_556
O5 Mn2 Ca1 89.37(7) 12_566 8_556
O5 Mn2 Ca1 136.34(7) 5_565 8_556
O4 Mn2 Ca1 135.42(6) . 8_556
Mn1 Mn2 Ca1 67.422(17) . 8_556
Ca1 Mn2 Ca1 62.84(3) . 8_556
O7 Ca1 O7 75.47(9) 3_665 .
O7 Ca1 O7 75.47(9) 3_665 5_565
O7 Ca1 O7 75.47(9) . 5_565
O7 Ca1 O2 92.16(7) 3_665 5_565
O7 Ca1 O2 134.11(8) . 5_565
O7 Ca1 O2 144.56(9) 5_565 5_565
O7 Ca1 O2 144.56(8) 3_665 3_665
O7 Ca1 O2 92.16(8) . 3_665
O7 Ca1 O2 134.11(9) 5_565 3_665
O2 Ca1 O2 72.65(8) 5_565 3_665
O7 Ca1 O2 134.11(9) 3_665 .
O7 Ca1 O2 144.56(8) . .
O7 Ca1 O2 92.16(7) 5_565 .
O2 Ca1 O2 72.65(8) 5_565 .
O2 Ca1 O2 72.65(8) 3_665 .
O7 Ca1 O1 84.46(7) 3_665 5_565
O7 Ca1 O1 74.52(7) . 5_565
O7 Ca1 O1 147.20(8) 5_565 5_565
O2 Ca1 O1 60.23(8) 5_565 5_565
O2 Ca1 O1 60.14(8) 3_665 5_565
O2 Ca1 O1 120.17(8) . 5_565
O7 Ca1 O1 74.52(7) 3_665 .
O7 Ca1 O1 147.20(8) . .
O7 Ca1 O1 84.46(7) 5_565 .
O2 Ca1 O1 60.14(8) 5_565 .
O2 Ca1 O1 120.17(8) 3_665 .
O2 Ca1 O1 60.23(8) . .
O1 Ca1 O1 115.10(4) 5_565 .
O7 Ca1 O1 147.20(8) 3_665 3_665
O7 Ca1 O1 84.46(7) . 3_665
O7 Ca1 O1 74.52(7) 5_565 3_665
O2 Ca1 O1 120.17(8) 5_565 3_665
O2 Ca1 O1 60.23(8) 3_665 3_665
O2 Ca1 O1 60.14(8) . 3_665
O1 Ca1 O1 115.10(4) 5_565 3_665
O1 Ca1 O1 115.10(4) . 3_665
O7 Ca1 Mn2 79.70(6) 3_665 .
O7 Ca1 Mn2 149.46(6) . .
O7 Ca1 Mn2 115.09(6) 5_565 .
O2 Ca1 Mn2 29.50(6) 5_565 .
O2 Ca1 Mn2 98.01(6) 3_665 .
O2 Ca1 Mn2 65.81(7) . .
O1 Ca1 Mn2 85.75(5) 5_565 .
O1 Ca1 Mn2 30.93(4) . .
O1 Ca1 Mn2 125.49(5) 3_665 .
O7 Ca1 Mn2 115.09(5) 3_665 5_565
O7 Ca1 Mn2 79.70(6) . 5_565
O7 Ca1 Mn2 149.46(6) 5_565 5_565
O2 Ca1 Mn2 65.81(7) 5_565 5_565
O2 Ca1 Mn2 29.50(6) 3_665 5_565
O2 Ca1 Mn2 98.01(6) . 5_565
O1 Ca1 Mn2 30.93(5) 5_565 5_565
O1 Ca1 Mn2 125.49(5) . 5_565
O1 Ca1 Mn2 85.75(5) 3_665 5_565
Mn2 Ca1 Mn2 95.30(2) . 5_565
O7 Ca1 Mn2 149.46(6) 3_665 3_665
O7 Ca1 Mn2 115.09(5) . 3_665
O7 Ca1 Mn2 79.70(6) 5_565 3_665
O2 Ca1 Mn2 98.01(6) 5_565 3_665
O2 Ca1 Mn2 65.81(7) 3_665 3_665
O2 Ca1 Mn2 29.50(6) . 3_665
O1 Ca1 Mn2 125.49(5) 5_565 3_665
O1 Ca1 Mn2 85.75(5) . 3_665
O1 Ca1 Mn2 30.93(5) 3_665 3_665
Mn2 Ca1 Mn2 95.30(2) . 3_665
Mn2 Ca1 Mn2 95.30(2) 5_565 3_665
Mn1 O1 Mn2 95.22(9) . .
Mn1 O1 Ca1 102.22(9) . .
Mn2 O1 Ca1 101.78(9) . .
Mn2 O2 Mn1 127.87(17) 3_665 .
Mn2 O2 Ca1 107.55(10) 3_665 .
Mn1 O2 Ca1 107.42(10) . .
Mn2 O2 Ca1 107.55(10) 3_665 8_556
Mn1 O2 Ca1 107.42(10) . 8_556
Ca1 O2 Ca1 93.68(10) . 8_556
C1 O3 Mn1 123.1(3) . .
C1 O4 Mn2 122.9(3) . .
C11 O5 Mn2 131.7(2) . 3_665
C11 O6 Mn1 130.9(2) . .
C22 O7 Ca1 130.9(2) . .
O4 C1 O3 127.1(4) . .
O4 C1 C2 116.7(4) . .
O3 C1 C2 116.2(4) . .
C3 C2 C7 117.4(5) . .
C3 C2 C1 120.6(5) . .
C7 C2 C1 122.0(5) . .
C4 C3 C2 121.5(5) . .
C3 C4 C5 121.3(5) . .
C4 C5 C6 117.3(5) . .
C4 C5 C8 122.4(5) . .
C6 C5 C8 120.3(5) . .
C7 C6 C5 121.7(5) . .
C6 C7 C2 120.8(5) . .
C9 C8 C10 107.8(3) . 8_556
C9 C8 C10 107.8(3) . .
C10 C8 C10 108.3(5) 8_556 .
C9 C8 C5 113.4(5) . .
C10 C8 C5 109.7(3) 8_556 .
C10 C8 C5 109.7(3) . .
O6 C11 O5 126.7(3) . .
O6 C11 C12 117.3(3) . .
O5 C11 C12 116.0(3) . .
C13 C12 C17 118.8(3) . .
C13 C12 C11 120.1(3) . .
C17 C12 C11 121.1(3) . .
C12 C13 C14 120.7(3) . .
C15 C14 C13 121.3(3) . .
C14 C15 C16 117.7(3) . .
C14 C15 C18 122.3(3) . .
C16 C15 C18 119.9(3) . .
C17 C16 C15 121.4(3) . .
C12 C17 C16 120.2(3) . .
C19 C18 C20 108.1(3) . .
C19 C18 C21 109.0(3) . .
C20 C18 C21 108.9(3) . .
C19 C18 C15 108.2(3) . .
C20 C18 C15 112.2(3) . .
C21 C18 C15 110.4(3) . .
O7 C22 O8 123.3(3) . .
O7 C22 C23 123.2(3) . .
O8 C22 C23 113.5(3) . .
C28 C23 C24 118.2(3) . .
C28 C23 C22 120.2(3) . .
C24 C23 C22 121.6(3) . .
C25 C24 C23 120.2(3) . .
C26 C25 C24 121.9(3) . .
C25 C26 C27 116.8(3) . .
C25 C26 C29 121.5(3) . .
C27 C26 C29 121.7(3) . .
C28 C27 C26 122.2(4) . .
C27 C28 C23 120.7(3) . .
C32 C29 C30 108.8(3) . .
C32 C29 C26 112.3(3) . .
C30 C29 C26 107.3(3) . .
C32 C29 C31 107.2(3) . .
C30 C29 C31 109.0(4) . .
C26 C29 C31 112.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1W C2W 1.460(16) .
C2W N1W 1.228(14) .
C4W N2W 1.106(10) .
C4W C3W 1.455(11) .
C5W N3W 1.14(2) .
C5W C5W 1.45(2) 7_556
Mn1 O2 1.829(3) .
Mn1 O1 1.840(2) .
Mn1 O1 1.840(2) 8_556
Mn1 O6 1.961(2) 8_556
Mn1 O6 1.961(2) .
Mn1 O3 1.985(3) .
Mn1 Mn2 2.7189(9) .
Mn1 Ca1 3.5166(8) .
Mn1 Ca1 3.5166(8) 8_556
Mn2 O2 1.811(3) 5_565
Mn2 O1 1.841(2) 8_556
Mn2 O1 1.841(2) .
Mn2 O5 1.947(2) 12_566
Mn2 O5 1.947(2) 5_565
Mn2 O4 1.999(3) .
Mn2 Ca1 3.5063(8) .
Mn2 Ca1 3.5063(8) 8_556
Ca1 O7 2.465(3) 3_665
Ca1 O7 2.465(3) .
Ca1 O7 2.465(3) 5_565
Ca1 O2 2.506(2) 5_565
Ca1 O2 2.506(2) 3_665
Ca1 O2 2.506(2) .
Ca1 O1 2.632(2) 5_565
Ca1 O1 2.632(2) .
Ca1 O1 2.632(2) 3_665
Ca1 Mn2 3.5063(8) 5_565
Ca1 Mn2 3.5063(8) 3_665
O2 Mn2 1.811(3) 3_665
O2 Ca1 2.506(2) 8_556
O3 C1 1.268(5) .
O4 C1 1.260(5) .
O5 C11 1.273(4) .
O5 Mn2 1.947(2) 3_665
O6 C11 1.271(4) .
O7 C22 1.225(4) .
O8 C22 1.327(4) .
C1 C2 1.508(7) .
C2 C3 1.384(7) .
C2 C7 1.386(7) .
C3 C4 1.378(7) .
C4 C5 1.378(7) .
C5 C6 1.385(7) .
C5 C8 1.541(7) .
C6 C7 1.379(7) .
C8 C9 1.520(9) .
C8 C10 1.528(5) 8_556
C8 C10 1.528(5) .
C11 C12 1.484(4) .
C12 C13 1.383(5) .
C12 C17 1.386(5) .
C13 C14 1.387(5) .
C14 C15 1.380(5) .
C15 C16 1.394(5) .
C15 C18 1.537(5) .
C16 C17 1.386(5) .
C18 C19 1.526(5) .
C18 C20 1.529(5) .
C18 C21 1.530(5) .
C22 C23 1.485(5) .
C23 C28 1.389(5) .
C23 C24 1.390(5) .
C24 C25 1.389(5) .
C25 C26 1.386(5) .
C26 C27 1.392(5) .
C26 C29 1.538(5) .
C27 C28 1.369(5) .
C29 C32 1.528(5) .
C29 C30 1.532(6) .
C29 C31 1.540(6) .
