#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:14:50 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/67/4346778.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_4346778
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 Mn6 O39 Sr2, 10(C2 H3 N)'
_chemical_formula_sum            'C185 H230 Mn6 N10 O39 Sr2'
_chemical_formula_weight         3722.67
_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                   19.6062(6)
_cell_length_b                   19.6062(6)
_cell_length_c                   28.9147(10)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.40
_cell_volume                     9625.8(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84790
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.483
_refine_diff_density_min         -2.704
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1098P)²+44.5689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2184
_reflns_number_gt                4961
_reflns_number_total             6722
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5b02131_si_002.cif
_cod_data_source_block           compound_2
_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_sg_symbol_H-M      P63/m
_cod_database_code               4346778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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
C5W C 0.0000 0.0000 0.0249(6) 0.062(4) Uani 1 3 d S
N3W N 0.0000 0.0000 0.0599(13) 0.102(10) Uani 0.50 3 d SP
C3W C 0.1122(11) 0.1733(17) 0.1491(5) 0.231(13) Uani 1 1 d .
C4W C 0.0354(9) 0.1666(9) 0.1307(5) 0.122(4) Uani 1 1 d .
N2W N -0.0199(7) 0.1580(11) 0.1153(6) 0.235(11) Uani 1 1 d .
C1W C 0.2425(9) 0.1371(8) 0.2500 0.126(8) Uani 1 2 d S
C2W C 0.1741(10) 0.0588(12) 0.2500 0.088(5) Uani 1 2 d S
N1W N 0.1141(9) -0.0102(12) 0.2500 0.115(5) Uani 1 2 d S
Mn1 Mn 0.49289(5) 0.21647(5) 0.2500 0.0127(2) Uani 1 2 d S
Mn2 Mn 0.59217(5) 0.15702(5) 0.2500 0.0125(2) Uani 1 2 d S
Sr1 Sr 0.6667 0.3333 0.18424(3) 0.0316(3) Uani 1 3 d S
O1 O 0.54661(17) 0.19131(17) 0.20736(10) 0.0148(6) Uani 1 1 d .
O2 O 0.5703(2) 0.3188(2) 0.2500 0.0138(9) Uani 1 2 d S
O3 O 0.4101(2) 0.1038(2) 0.2500 0.0167(9) Uani 1 2 d S
O4 O 0.4918(3) 0.0536(3) 0.2500 0.0172(9) Uani 1 2 d S
O5 O 0.48319(18) 0.36790(18) 0.20267(10) 0.0174(6) Uani 1 1 d .
O6 O 0.43302(18) 0.23500(18) 0.20197(11) 0.0189(7) Uani 1 1 d .
C1 C 0.4243(4) 0.0475(4) 0.2500 0.0190(13) Uani 1 2 d S
C2 C 0.3546(4) -0.0340(4) 0.2500 0.0325(7) Uani 1 2 d S
C3 C 0.2792(4) -0.0460(4) 0.2500 0.0325(7) Uani 1 2 d S
H3 H 0.2718 -0.0027 0.2500 0.039 Uiso 1 2 calc SR
C4 C 0.2141(4) -0.1208(4) 0.2500 0.0325(7) Uani 1 2 d S
H4 H 0.1642 -0.1263 0.2500 0.039 Uiso 1 2 calc SR
C5 C 0.2206(4) -0.1869(4) 0.2500 0.0325(7) Uani 1 2 d S
C6 C 0.2971(4) -0.1747(4) 0.2500 0.0325(7) Uani 1 2 d S
H6 H 0.3042 -0.2182 0.2500 0.039 Uiso 1 2 calc SR
C7 C 0.3628(4) -0.0999(4) 0.2500 0.0325(7) Uani 1 2 d S
H7 H 0.4129 -0.0940 0.2500 0.039 Uiso 1 2 calc SR
C8 C 0.1497(4) -0.2705(4) 0.2500 0.0310(17) Uani 1 2 d SD
C9 C 0.0700(6) -0.2726(6) 0.2500 0.064(3) Uani 1 2 d SD
H9A H 0.0284(7) -0.3267(10) 0.2500 0.097 Uiso 1 2 d SD
H9B H 0.0666(11) -0.2474(18) 0.2222(10) 0.097 Uiso 1 1 d D
C10 C 0.1521(4) -0.3148(4) 0.2070(2) 0.0474(17) Uani 1 1 d .
H10A H 0.1075 -0.3672 0.2071 0.071 Uiso 1 1 calc R
H10B H 0.1997 -0.3174 0.2072 0.071 Uiso 1 1 calc R
H10C H 0.1507 -0.2876 0.1797 0.071 Uiso 1 1 calc R
C11 C 0.4393(3) 0.2987(3) 0.18651(16) 0.0178(9) Uani 1 1 d .
C12 C 0.3906(3) 0.2929(3) 0.14583(16) 0.0177(9) Uani 1 1 d .
C13 C 0.3881(3) 0.3588(3) 0.13098(17) 0.0227(10) Uani 1 1 d .
H13 H 0.4162 0.4061 0.1470 0.027 Uiso 1 1 calc R
C14 C 0.3442(3) 0.3551(3) 0.09237(18) 0.0247(10) Uani 1 1 d .
H14 H 0.3429 0.3999 0.0831 0.030 Uiso 1 1 calc R
C15 C 0.3020(3) 0.2858(3) 0.06728(17) 0.0213(10) Uani 1 1 d .
C16 C 0.3039(3) 0.2199(3) 0.0833(2) 0.0322(12) Uani 1 1 d .
H16 H 0.2756 0.1725 0.0675 0.039 Uiso 1 1 calc R
C17 C 0.3467(3) 0.2226(3) 0.12223(19) 0.0303(12) Uani 1 1 d .
H17 H 0.3460 0.1773 0.1325 0.036 Uiso 1 1 calc R
C18 C 0.2582(3) 0.2821(3) 0.02280(17) 0.0247(11) Uani 1 1 d .
C19 C 0.3031(4) 0.2730(4) -0.0172(2) 0.0411(15) Uani 1 1 d .
H19A H 0.2769 0.2705 -0.0457 0.062 Uiso 1 1 calc R
H19B H 0.3052 0.2255 -0.0133 0.062 Uiso 1 1 calc R
H19C H 0.3556 0.3173 -0.0179 0.062 Uiso 1 1 calc R
C20 C 0.2530(3) 0.3560(3) 0.0147(2) 0.0337(12) Uani 1 1 d .
H20A H 0.2248 0.3628 0.0398 0.051 Uiso 1 1 calc R
H20B H 0.2258 0.3510 -0.0138 0.051 Uiso 1 1 calc R
H20C H 0.3051 0.4008 0.0130 0.051 Uiso 1 1 calc R
C21 C 0.1746(3) 0.2110(3) 0.0234(2) 0.0363(13) Uani 1 1 d .
H21A H 0.1457 0.2162 0.0487 0.054 Uiso 1 1 calc R
H21B H 0.1771 0.1637 0.0272 0.054 Uiso 1 1 calc R
H21C H 0.1487 0.2087 -0.0052 0.054 Uiso 1 1 calc R
O7 O 0.7613(2) 0.4273(2) 0.12213(12) 0.0257(8) Uani 1 1 d .
O8 O 0.8555(2) 0.3950(2) 0.11766(11) 0.0257(8) Uani 1 1 d .
H8 H 0.8451 0.3848 0.1452 0.039 Uiso 0.83 1 calc PR
C22 C 0.8109(3) 0.4218(3) 0.10011(17) 0.0226(10) Uani 1 1 d .
C23 C 0.8254(3) 0.4425(3) 0.05021(17) 0.0208(10) Uani 1 1 d .
C24 C 0.8845(3) 0.4391(3) 0.02558(18) 0.0283(11) Uani 1 1 d .
H24 H 0.9169 0.4239 0.0404 0.034 Uiso 1 1 calc R
C25 C 0.8955(3) 0.4585(3) -0.02085(18) 0.0296(12) Uani 1 1 d .
H25 H 0.9361 0.4568 -0.0365 0.035 Uiso 1 1 calc R
C26 C 0.8481(3) 0.4802(3) -0.04480(16) 0.0226(10) Uani 1 1 d .
C27 C 0.7879(3) 0.4817(3) -0.01961(18) 0.0278(11) Uani 1 1 d .
H27 H 0.7541 0.4948 -0.0346 0.033 Uiso 1 1 calc R
C28 C 0.7775(3) 0.4642(3) 0.02695(18) 0.0287(11) Uani 1 1 d .
H28 H 0.7378 0.4670 0.0429 0.034 Uiso 1 1 calc R
C29 C 0.8579(3) 0.4978(3) -0.09671(17) 0.0280(11) Uani 1 1 d .
C30 C 0.8341(3) 0.5589(4) -0.11046(19) 0.0342(12) Uani 1 1 d .
H30A H 0.8672 0.6076 -0.0947 0.051 Uiso 1 1 calc R
H30B H 0.7802 0.5398 -0.1020 0.051 Uiso 1 1 calc R
H30C H 0.8401 0.5675 -0.1433 0.051 Uiso 1 1 calc R
C31 C 0.9442(4) 0.5313(4) -0.1124(2) 0.0427(15) Uani 1 1 d .
H31A H 0.9773 0.5798 -0.0964 0.064 Uiso 1 1 calc R
H31B H 0.9479 0.5408 -0.1451 0.064 Uiso 1 1 calc R
H31C H 0.9609 0.4940 -0.1054 0.064 Uiso 1 1 calc R
C32 C 0.8050(5) 0.4207(4) -0.1222(2) 0.0522(18) Uani 1 1 d .
H32A H 0.8099 0.4300 -0.1549 0.078 Uiso 1 1 calc R
H32B H 0.7513 0.4008 -0.1131 0.078 Uiso 1 1 calc R
H32C H 0.8207 0.3829 -0.1145 0.078 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'
Mn Mn 0.3368 0.7283 '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'
Sr Sr -1.5307 3.2498 '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'
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
N3W C5W C5W 180.000(1) . 7
N2W C4W C3W 175(2) . .
N1W C2W C1W 179.8(15) . .
O2 Mn1 O1 91.27(14) . 10_556
O2 Mn1 O1 91.27(14) . .
O1 Mn1 O1 84.05(18) 10_556 .
O2 Mn1 O6 92.42(13) . 10_556
O1 Mn1 O6 92.91(13) 10_556 10_556
O1 Mn1 O6 175.27(14) . 10_556
O2 Mn1 O6 92.42(13) . .
O1 Mn1 O6 175.27(14) 10_556 .
O1 Mn1 O6 92.91(13) . .
O6 Mn1 O6 89.89(19) 10_556 .
O2 Mn1 O3 178.70(19) . .
O1 Mn1 O3 87.76(13) 10_556 .
O1 Mn1 O3 87.76(13) . .
O6 Mn1 O3 88.50(13) 10_556 .
O6 Mn1 O3 88.50(13) . .
O2 Mn1 Mn2 95.27(14) . .
O1 Mn1 Mn2 42.15(9) 10_556 .
O1 Mn1 Mn2 42.15(9) . .
O6 Mn1 Mn2 134.40(10) 10_556 .
O6 Mn1 Mn2 134.40(10) . .
O3 Mn1 Mn2 83.43(13) . .
O2 Mn1 Sr1 44.36(9) . 8_666
O1 Mn1 Sr1 47.41(9) 10_556 8_666
O1 Mn1 Sr1 92.21(10) . 8_666
O6 Mn1 Sr1 88.37(9) 10_556 8_666
O6 Mn1 Sr1 136.57(10) . 8_666
O3 Mn1 Sr1 134.79(8) . 8_666
Mn2 Mn1 Sr1 67.45(2) . 8_666
O2 Mn1 Sr1 44.36(9) . .
O1 Mn1 Sr1 92.21(10) 10_556 .
O1 Mn1 Sr1 47.41(9) . .
O6 Mn1 Sr1 136.57(10) 10_556 .
O6 Mn1 Sr1 88.37(9) . .
O3 Mn1 Sr1 134.79(8) . .
Mn2 Mn1 Sr1 67.45(2) . .
Sr1 Mn1 Sr1 64.58(3) 8_666 .
O2 Mn2 O1 91.27(14) 3_655 10_556
O2 Mn2 O1 91.27(14) 3_655 .
O1 Mn2 O1 84.37(19) 10_556 .
O2 Mn2 O5 92.62(13) 3_655 12_656
O1 Mn2 O5 93.06(13) 10_556 12_656
O1 Mn2 O5 175.39(14) . 12_656
O2 Mn2 O5 92.62(13) 3_655 3_655
O1 Mn2 O5 175.39(14) 10_556 3_655
O1 Mn2 O5 93.06(13) . 3_655
O5 Mn2 O5 89.25(19) 12_656 3_655
O2 Mn2 O4 178.55(18) 3_655 .
O1 Mn2 O4 87.66(13) 10_556 .
O1 Mn2 O4 87.66(13) . .
O5 Mn2 O4 88.41(13) 12_656 .
O5 Mn2 O4 88.41(13) 3_655 .
O2 Mn2 Mn1 95.30(13) 3_655 .
O1 Mn2 Mn1 42.31(9) 10_556 .
O1 Mn2 Mn1 42.31(9) . .
O5 Mn2 Mn1 134.67(9) 12_656 .
O5 Mn2 Mn1 134.67(9) 3_655 .
O4 Mn2 Mn1 83.25(13) . .
O2 Mn2 Sr1 44.33(8) 3_655 8_666
O1 Mn2 Sr1 47.44(9) 10_556 8_666
O1 Mn2 Sr1 92.39(10) . 8_666
O5 Mn2 Sr1 88.67(9) 12_656 8_666
O5 Mn2 Sr1 136.70(10) 3_655 8_666
O4 Mn2 Sr1 134.73(8) . 8_666
Mn1 Mn2 Sr1 67.54(2) . 8_666
O2 Mn2 Sr1 44.33(8) 3_655 .
O1 Mn2 Sr1 92.39(10) 10_556 .
O1 Mn2 Sr1 47.44(9) . .
O5 Mn2 Sr1 136.70(10) 12_656 .
O5 Mn2 Sr1 88.67(9) 3_655 .
O4 Mn2 Sr1 134.73(8) . .
Mn1 Mn2 Sr1 67.54(2) . .
Sr1 Mn2 Sr1 64.63(3) 8_666 .
O7 Sr1 O7 76.80(12) 5_665 .
O7 Sr1 O7 76.80(12) 5_665 3_655
O7 Sr1 O7 76.80(12) . 3_655
O7 Sr1 O2 91.60(10) 5_665 3_655
O7 Sr1 O2 133.69(11) . 3_655
O7 Sr1 O2 144.44(12) 3_655 3_655
O7 Sr1 O2 144.44(11) 5_665 8_666
O7 Sr1 O2 91.60(10) . 8_666
O7 Sr1 O2 133.69(11) 3_655 8_666
O2 Sr1 O2 72.19(11) 3_655 8_666
O7 Sr1 O2 133.69(11) 5_665 .
O7 Sr1 O2 144.44(11) . .
O7 Sr1 O2 91.60(10) 3_655 .
O2 Sr1 O2 72.19(11) 3_655 .
O2 Sr1 O2 72.19(10) 8_666 .
O7 Sr1 O1 85.41(10) 5_665 3_655
O7 Sr1 O1 74.97(10) . 3_655
O7 Sr1 O1 149.38(10) 3_655 3_655
O2 Sr1 O1 59.34(11) 3_655 3_655
O2 Sr1 O1 59.04(11) 8_666 3_655
O2 Sr1 O1 118.42(10) . 3_655
O7 Sr1 O1 74.97(10) 5_665 .
O7 Sr1 O1 149.38(10) . .
O7 Sr1 O1 85.41(10) 3_655 .
O2 Sr1 O1 59.04(11) 3_655 .
O2 Sr1 O1 118.42(10) 8_666 .
O2 Sr1 O1 59.34(11) . .
O1 Sr1 O1 114.00(5) 3_655 .
O7 Sr1 O1 149.38(10) 5_665 5_665
O7 Sr1 O1 85.41(10) . 5_665
O7 Sr1 O1 74.97(10) 3_655 5_665
O2 Sr1 O1 118.42(10) 3_655 5_665
O2 Sr1 O1 59.34(11) 8_666 5_665
O2 Sr1 O1 59.04(11) . 5_665
O1 Sr1 O1 114.00(5) 3_655 5_665
O1 Sr1 O1 114.00(5) . 5_665
O7 Sr1 Mn2 115.46(8) 5_665 3_655
O7 Sr1 Mn2 79.70(8) . 3_655
O7 Sr1 Mn2 150.05(8) 3_655 3_655
O2 Sr1 Mn2 65.09(9) 3_655 3_655
O2 Sr1 Mn2 29.02(9) 8_666 3_655
O2 Sr1 Mn2 96.89(7) . 3_655
O1 Sr1 Mn2 30.30(6) 3_655 3_655
O1 Sr1 Mn2 123.50(7) . 3_655
O1 Sr1 Mn2 84.93(7) 5_665 3_655
O7 Sr1 Mn2 79.70(8) 5_665 .
O7 Sr1 Mn2 150.05(8) . .
O7 Sr1 Mn2 115.46(8) 3_655 .
O2 Sr1 Mn2 29.02(9) 3_655 .
O2 Sr1 Mn2 96.89(7) 8_666 .
O2 Sr1 Mn2 65.09(9) . .
O1 Sr1 Mn2 84.93(7) 3_655 .
O1 Sr1 Mn2 30.30(6) . .
O1 Sr1 Mn2 123.50(7) 5_665 .
Mn2 Sr1 Mn2 94.09(2) 3_655 .
O7 Sr1 Mn2 150.05(8) 5_665 8_666
O7 Sr1 Mn2 115.46(8) . 8_666
O7 Sr1 Mn2 79.70(8) 3_655 8_666
O2 Sr1 Mn2 96.89(7) 3_655 8_666
O2 Sr1 Mn2 65.09(9) 8_666 8_666
O2 Sr1 Mn2 29.02(9) . 8_666
O1 Sr1 Mn2 123.50(7) 3_655 8_666
O1 Sr1 Mn2 84.93(7) . 8_666
O1 Sr1 Mn2 30.30(6) 5_665 8_666
Mn2 Sr1 Mn2 94.09(2) 3_655 8_666
Mn2 Sr1 Mn2 94.09(2) . 8_666
Mn2 O1 Mn1 95.54(14) . .
Mn2 O1 Sr1 102.27(12) . .
Mn1 O1 Sr1 102.21(13) . .
Mn2 O2 Mn1 130.6(2) 8_666 .
Mn2 O2 Sr1 106.65(13) 8_666 8_666
Mn1 O2 Sr1 106.40(13) . 8_666
Mn2 O2 Sr1 106.65(13) 8_666 .
Mn1 O2 Sr1 106.40(13) . .
Sr1 O2 Sr1 94.28(13) 8_666 .
C1 O3 Mn1 123.8(4) . .
C1 O4 Mn2 123.2(4) . .
C11 O5 Mn2 131.7(3) . 8_666
C11 O6 Mn1 131.0(3) . .
O3 C1 O4 126.3(6) . .
O3 C1 C2 116.7(6) . .
O4 C1 C2 117.0(6) . .
C3 C2 C7 117.2(7) . .
C3 C2 C1 120.9(7) . .
C7 C2 C1 121.9(7) . .
C2 C3 C4 121.6(7) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 122.3(7) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 116.1(7) . .
C4 C5 C8 123.4(7) . .
C6 C5 C8 120.5(7) . .
C7 C6 C5 122.1(7) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C2 C7 C6 120.6(7) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C5 C8 C10 109.8(4) . 10_556
C5 C8 C10 109.8(4) . .
C10 C8 C10 108.6(7) 10_556 .
C5 C8 C9 113.2(7) . .
C10 C8 C9 107.7(5) 10_556 .
C10 C8 C9 107.7(5) . .
C8 C9 H9A 108.5(14) . .
C8 C9 H9B 108.3(14) . .
H9A C9 H9B 109.2(15) . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O6 C11 O5 126.6(4) . .
O6 C11 C12 117.5(4) . .
O5 C11 C12 115.9(4) . .
C13 C12 C17 118.8(4) . .
C13 C12 C11 119.7(4) . .
C17 C12 C11 121.4(4) . .
C12 C13 C14 120.6(4) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C15 121.4(4) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 117.1(4) . .
C16 C15 C18 120.8(4) . .
C14 C15 C18 122.0(4) . .
C17 C16 C15 122.0(5) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C12 C17 C16 120.0(5) . .
C12 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 C20 108.3(5) . .
C19 C18 C15 107.5(4) . .
C20 C18 C15 112.9(4) . .
C19 C18 C21 108.8(5) . .
C20 C18 C21 108.6(4) . .
C15 C18 C21 110.7(4) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 O7 Sr1 128.7(3) . .
C22 O8 H8 109.5 . .
O7 C22 O8 123.6(4) . .
O7 C22 C23 122.5(5) . .
O8 C22 C23 113.9(4) . .
C28 C23 C24 118.4(5) . .
C28 C23 C22 119.3(4) . .
C24 C23 C22 122.3(5) . .
C25 C24 C23 120.2(5) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 122.2(5) . .
C24 C25 H25 118.9 . .
C26 C25 H25 118.9 . .
C25 C26 C27 116.6(4) . .
C25 C26 C29 122.2(4) . .
C27 C26 C29 121.1(4) . .
C28 C27 C26 121.6(5) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C27 C28 C23 120.8(5) . .
C27 C28 H28 119.6 . .
C23 C28 H28 119.6 . .
C32 C29 C26 107.6(5) . .
C32 C29 C30 109.0(5) . .
C26 C29 C30 112.2(4) . .
C32 C29 C31 109.6(5) . .
C26 C29 C31 111.7(4) . .
C30 C29 C31 106.7(5) . .
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 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5W N3W 1.01(3) .
C5W C5W 1.44(4) 7
C3W C4W 1.54(2) .
C4W N2W 1.105(16) .
C1W C2W 1.45(2) .
C2W N1W 1.27(2) .
Mn1 O2 1.812(4) .
Mn1 O1 1.842(3) 10_556
Mn1 O1 1.842(3) .
Mn1 O6 1.966(3) 10_556
Mn1 O6 1.966(3) .
Mn1 O3 1.982(4) .
Mn1 Mn2 2.7234(13) .
Mn1 Sr1 3.5591(9) 8_666
Mn1 Sr1 3.5591(9) .
Mn2 O2 1.801(4) 3_655
Mn2 O1 1.836(3) 10_556
Mn2 O1 1.836(3) .
Mn2 O5 1.948(3) 12_656
Mn2 O5 1.948(3) 3_655
Mn2 O4 1.998(4) .
Mn2 Sr1 3.5566(9) 8_666
Mn2 Sr1 3.5566(9) .
Sr1 O7 2.577(3) 5_665
Sr1 O7 2.577(3) .
Sr1 O7 2.577(3) 3_655
Sr1 O2 2.594(3) 3_655
Sr1 O2 2.594(3) 8_666
Sr1 O2 2.594(3) .
Sr1 O1 2.681(3) 3_655
Sr1 O1 2.681(3) .
Sr1 O1 2.681(3) 5_665
Sr1 Mn2 3.5566(9) 3_655
Sr1 Mn2 3.5566(9) 8_666
O2 Mn2 1.801(4) 8_666
O2 Sr1 2.594(3) 8_666
O3 C1 1.267(8) .
O4 C1 1.269(8) .
O5 C11 1.278(5) .
O5 Mn2 1.948(3) 8_666
O6 C11 1.273(6) .
C1 C2 1.495(9) .
C2 C3 1.376(11) .
C2 C7 1.379(10) .
C3 C4 1.381(10) .
C3 H3 0.9300 .
C4 C5 1.363(10) .
C4 H4 0.9300 .
C5 C6 1.395(10) .
C5 C8 1.531(10) .
C6 C7 1.386(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C10 1.531(8) 10_556
C8 C10 1.531(8) .
C8 C9 1.543(13) .
C9 H9A 0.962(10) .
C9 H9B 0.962(10) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.483(6) .
C12 C13 1.385(6) .
C12 C17 1.386(7) .
C13 C14 1.390(7) .
C13 H13 0.9300 .
C14 C15 1.390(7) .
C14 H14 0.9300 .
C15 C16 1.390(7) .
C15 C18 1.529(6) .
C16 C17 1.390(7) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.517(7) .
C18 C20 1.520(7) .
C18 C21 1.530(7) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
O7 C22 1.212(6) .
O8 C22 1.327(6) .
O8 H8 0.8200 .
C22 C23 1.487(7) .
C23 C28 1.384(7) .
C23 C24 1.390(7) .
C24 C25 1.382(7) .
C24 H24 0.9300 .
C25 C26 1.385(7) .
C25 H25 0.9300 .
C26 C27 1.400(7) .
C26 C29 1.531(7) .
C27 C28 1.379(7) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C32 1.528(8) .
C29 C30 1.538(7) .
C29 C31 1.546(8) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
