#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:31:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179451 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334813.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_4334813
loop_
_publ_author_name
'Ayuk M. Ako'
'Boris Burger'
'Yanhua Lan'
'Valeriu Mereacre'
'Rodolphe Clérac'
'Gernot Buth'
'Silvia Gómez-Coca'
'Eliseo Ruiz'
'Christopher E. Anson'
'Annie K. Powell'
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       annie.powell@kit.edu
_publ_contact_author_phone       '+49 721 608 42135'
_publ_section_title
;
 Magnetic Interactions Mediated by Diamagnetic Cations in [Mn18M] (M=
 Sr2+, Y3+, Cd2+, and Lu3+) Coordination Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5764
_journal_page_last               5774
_journal_paper_doi               10.1021/ic3025588
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'(C120 H138 Mn18 N30 O44 Y), (N O3)3, 11(C H4 O)'
_chemical_formula_sum            'C131 H182 Mn18 N33 O64 Y'
_chemical_formula_weight         4320.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            3
_cell_length_a                   20.9556(10)
_cell_length_b                   20.9556(10)
_cell_length_c                   34.328(2)
_cell_measurement_reflns_used    7606
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.32
_cell_volume                     13055.1(12)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            16928
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       block
_exptl_crystal_F_000             6600
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5333
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0604
_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)+(0.0902P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                3190
_reflns_number_total             5333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025588_si_002_2.cif
_cod_data_source_block           458
_cod_original_cell_volume        13055.2(12)
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               4334813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Y1 Y 0.6667 0.3333 0.3333 0.0290(3) Uani 1 6 d S . .
Mn2 Mn 0.76658(5) 0.36310(5) 0.24891(2) 0.0301(2) Uani 1 1 d . . .
Mn3 Mn 0.70162(5) 0.26870(5) 0.17082(2) 0.0319(2) Uani 1 1 d . . .
Mn4 Mn 0.87199(5) 0.40211(5) 0.17084(2) 0.0350(3) Uani 1 1 d . . .
O1 O 0.6667 0.3333 0.26192(17) 0.0279(14) Uani 1 3 d S . .
O2 O 0.7558(2) 0.36397(19) 0.19376(10) 0.0318(9) Uani 1 1 d . . .
O3 O 0.8612(2) 0.3790(2) 0.23698(10) 0.0346(9) Uani 1 1 d . . .
C1 C 0.9060(3) 0.3731(3) 0.26311(17) 0.0358(14) Uani 1 1 d . . .
C2 C 0.9069(3) 0.3922(3) 0.30196(17) 0.0375(14) Uani 1 1 d . . .
C3 C 0.9573(3) 0.3885(4) 0.32751(17) 0.0433(15) Uani 1 1 d . . .
H3A H 0.9577 0.4010 0.3541 0.052 Uiso 1 1 calc R . .
C4 C 1.0063(4) 0.3670(4) 0.31485(19) 0.0510(17) Uani 1 1 d . . .
C5 C 1.0013(3) 0.3445(4) 0.27625(19) 0.0483(17) Uani 1 1 d . . .
H5A H 1.0334 0.3278 0.2674 0.058 Uiso 1 1 calc R . .
C6 C 0.9515(3) 0.3456(3) 0.25058(16) 0.0393(14) Uani 1 1 d . . .
C7 C 0.8555(3) 0.4184(3) 0.31607(17) 0.0383(14) Uani 1 1 d . . .
H7A H 0.8558 0.4192 0.3449 0.046 Uiso 1 1 calc R . .
H7B H 0.8739 0.4694 0.3068 0.046 Uiso 1 1 calc R . .
O4 O 0.78181(19) 0.3730(2) 0.30283(11) 0.0326(9) Uani 1 1 d . . .
C8 C 0.9440(4) 0.3162(4) 0.20965(17) 0.0429(15) Uani 1 1 d D . .
H8A H 0.9796 0.2987 0.2060 0.051 Uiso 1 1 calc R . .
H8B H 0.8938 0.2735 0.2062 0.051 Uiso 1 1 calc R . .
O5 O 0.9570(2) 0.3706(3) 0.18056(12) 0.0441(11) Uani 1 1 d . . .
H5 H 1.003(3) 0.397(3) 0.1783(17) 0.053 Uiso 1 1 d D . .
C9 C 1.0630(4) 0.3672(5) 0.3424(2) 0.072(2) Uani 1 1 d . . .
H9A H 1.0702 0.3998 0.3645 0.108 Uiso 1 1 calc R . .
H9B H 1.1098 0.3849 0.3286 0.108 Uiso 1 1 calc R . .
H9C H 1.0455 0.3171 0.3520 0.108 Uiso 1 1 calc R . .
O6 O 0.6483(2) 0.1805(2) 0.14236(11) 0.0370(9) Uani 1 1 d . . .
C10 C 0.6720(3) 0.1755(3) 0.10618(16) 0.0382(14) Uani 1 1 d . . .
C11 C 0.7460(4) 0.1991(3) 0.10015(17) 0.0412(15) Uani 1 1 d . . .
C12 C 0.7694(4) 0.1953(4) 0.06258(18) 0.0494(17) Uani 1 1 d . . .
H12A H 0.8203 0.2126 0.0583 0.059 Uiso 1 1 calc R . .
C13 C 0.7214(4) 0.1673(5) 0.0311(2) 0.065(2) Uani 1 1 d . . .
C14 C 0.6482(4) 0.1446(4) 0.0385(2) 0.062(2) Uani 1 1 d . . .
H14A H 0.6140 0.1253 0.0176 0.074 Uiso 1 1 calc R . .
C15 C 0.6223(4) 0.1490(4) 0.07555(19) 0.0464(16) Uani 1 1 d . . .
C16 C 0.7999(3) 0.2311(3) 0.13298(17) 0.0383(14) Uani 1 1 d . . .
H16A H 0.7909 0.1917 0.1518 0.046 Uiso 1 1 calc R . .
H16B H 0.8505 0.2515 0.1227 0.046 Uiso 1 1 calc R . .
O7 O 0.7938(2) 0.2884(2) 0.15261(11) 0.0363(10) Uani 1 1 d . . .
C17 C 0.5447(4) 0.1309(4) 0.08039(18) 0.0542(19) Uani 1 1 d . . .
H17A H 0.5440 0.1772 0.0848 0.065 Uiso 1 1 calc R . .
H17B H 0.5179 0.1089 0.0558 0.065 Uiso 1 1 calc R . .
O8 O 0.5060(3) 0.0809(3) 0.11190(14) 0.0527(13) Uani 1 1 d . . .
H8 H 0.503(4) 0.042(4) 0.105(2) 0.063 Uiso 1 1 d . . .
C18 C 0.7486(5) 0.1614(6) -0.0090(2) 0.105(4) Uani 1 1 d . . .
H18A H 0.7950 0.2066 -0.0147 0.157 Uiso 1 1 calc R . .
H18B H 0.7117 0.1543 -0.0286 0.157 Uiso 1 1 calc R . .
H18C H 0.7568 0.1192 -0.0095 0.157 Uiso 1 1 calc R . .
N11 N 0.6667 0.3333 0.1289(2) 0.0343(19) Uani 1 3 d S . .
N12 N 0.6667 0.3333 0.0944(3) 0.040(2) Uani 1 3 d S . .
N13 N 0.6667 0.3333 0.0607(3) 0.070(3) Uani 1 3 d S . .
N21 N 0.7089(3) 0.2342(3) 0.23747(14) 0.0387(12) Uani 1 1 d . . .
N22 N 0.7307(3) 0.1920(3) 0.24005(14) 0.0414(12) Uani 1 1 d . . .
N23 N 0.7524(4) 0.1508(4) 0.24166(17) 0.071(2) Uani 1 1 d . . .
N1 N 0.9515(3) 0.5166(3) 0.19210(16) 0.0544(15) Uani 1 1 d . . .
C19 C 0.9817(4) 0.5707(4) 0.2086(2) 0.0584(19) Uani 1 1 d . . .
C20 C 1.0228(5) 0.6395(5) 0.2290(2) 0.085(3) Uani 1 1 d . . .
H20A H 1.0756 0.6577 0.2261 0.128 Uiso 1 1 calc R . .
H20B H 1.0097 0.6321 0.2567 0.128 Uiso 1 1 calc R . .
H20C H 1.0110 0.6757 0.2182 0.128 Uiso 1 1 calc R . .
O31 O 1.1042(4) 0.4644(6) 0.1868(3) 0.157(4) Uani 1 1 d D . .
C31A C 1.1206(16) 0.5225(15) 0.2151(8) 0.138(10) Uiso 0.50 1 d PD . .
C31B C 1.136(3) 0.5460(14) 0.1885(18) 0.32(3) Uiso 0.50 1 d PD . .
N41 N 0.446(3) -0.090(2) 0.0858(14) 0.240(18) Uiso 0.50 1 d PDU A 1
O41 O 0.4966(6) -0.0546(6) 0.1084(4) 0.063(3) Uani 0.50 1 d PDU A 1
O42 O 0.403(2) -0.1579(19) 0.0874(10) 0.36(2) Uiso 0.50 1 d PDU A 1
O43 O 0.4462(16) -0.0612(16) 0.0533(8) 0.241(12) Uiso 0.50 1 d PDU A 1
O44 O 0.464(2) -0.079(2) 0.0810(13) 0.220(13) Uiso 0.50 1 d PDU B 2
C44A C 0.434(5) -0.145(4) 0.054(3) 0.25(2) Uiso 0.25 1 d PDU B 2
C44B C 0.481(5) -0.052(5) 0.1217(16) 0.17(3) Uiso 0.25 1 d PDU B 2
O51A O 0.4494(17) -0.2192(16) 0.0188(8) 0.097(9) Uiso 0.22 1 d P C -1
C51A C 0.405(2) -0.289(2) 0.0360(10) 0.066(9) Uiso 0.22 1 d P C -1
O51B O 0.328(7) -0.351(3) 0.0287(9) 0.062(15) Uiso 0.11 1 d P D -2
C51B C 0.385(5) -0.231(4) 0.047(2) 0.08(2) Uiso 0.11 1 d P B -2
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'
Y Y -2.7962 3.5667 '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 Y1 O4 101.93(11) 16_655 18_545
O4 Y1 O4 78.08(11) 16_655 2_655
O4 Y1 O4 78.08(11) 18_545 2_655
O4 Y1 O4 78.08(11) 16_655 3_665
O4 Y1 O4 180.0 18_545 3_665
O4 Y1 O4 101.92(11) 2_655 3_665
O4 Y1 O4 180.0 16_655 .
O4 Y1 O4 78.08(11) 18_545 .
O4 Y1 O4 101.92(11) 2_655 .
O4 Y1 O4 101.92(11) 3_665 .
O4 Y1 O4 101.92(11) 16_655 17
O4 Y1 O4 101.92(11) 18_545 17
O4 Y1 O4 179.997(1) 2_655 17
O4 Y1 O4 78.08(11) 3_665 17
O4 Y1 O4 78.08(11) . 17
O4 Y1 O1 116.25(9) 16_655 .
O4 Y1 O1 116.25(9) 18_545 .
O4 Y1 O1 63.75(9) 2_655 .
O4 Y1 O1 63.75(9) 3_665 .
O4 Y1 O1 63.75(9) . .
O4 Y1 O1 116.25(9) 17 .
O4 Y1 O1 63.75(9) 16_655 16_655
O4 Y1 O1 63.75(9) 18_545 16_655
O4 Y1 O1 116.25(9) 2_655 16_655
O4 Y1 O1 116.25(9) 3_665 16_655
O4 Y1 O1 116.25(9) . 16_655
O4 Y1 O1 63.75(9) 17 16_655
O1 Y1 O1 180.0 . 16_655
O4 Mn2 O3 95.12(16) . .
O4 Mn2 O2 174.00(16) . .
O3 Mn2 O2 84.36(15) . .
O4 Mn2 O1 84.5(2) . .
O3 Mn2 O1 172.33(13) . .
O2 Mn2 O1 96.8(2) . .
O4 Mn2 N21 104.54(16) . .
O3 Mn2 N21 93.31(17) . .
O2 Mn2 N21 81.46(16) . .
O1 Mn2 N21 79.41(13) . .
O4 Mn2 N21 97.99(17) . 2_655
O3 Mn2 N21 108.30(17) . 2_655
O2 Mn2 N21 76.57(16) . 2_655
O1 Mn2 N21 79.32(13) . 2_655
N21 Mn2 N21 147.2(2) . 2_655
O7 Mn3 O6 94.81(17) . .
O7 Mn3 O2 84.16(16) . .
O6 Mn3 O2 172.90(16) . .
O7 Mn3 O2 174.67(17) . 3_665
O6 Mn3 O2 85.71(16) . 3_665
O2 Mn3 O2 96.0(2) . 3_665
O7 Mn3 N11 104.80(16) . .
O6 Mn3 N11 92.60(17) . .
O2 Mn3 N11 80.90(15) . .
O2 Mn3 N11 80.46(15) 3_665 .
O7 Mn3 N21 99.74(17) . .
O6 Mn3 N21 106.93(17) . .
O2 Mn3 N21 80.16(16) . .
O2 Mn3 N21 75.06(16) 3_665 .
N11 Mn3 N21 147.1(2) . .
O8 Mn4 O7 89.17(18) 2_655 .
O8 Mn4 O5 82.17(17) 2_655 .
O7 Mn4 O5 89.71(16) . .
O8 Mn4 N1 93.0(2) 2_655 .
O7 Mn4 N1 177.55(17) . .
O5 Mn4 N1 89.52(19) . .
O8 Mn4 O2 132.54(16) 2_655 .
O7 Mn4 O2 68.51(13) . .
O5 Mn4 O2 135.93(15) . .
N1 Mn4 O2 110.60(19) . .
O8 Mn4 O3 159.73(16) 2_655 .
O7 Mn4 O3 96.35(14) . .
O5 Mn4 O3 78.38(14) . .
N1 Mn4 O3 81.22(17) . .
O2 Mn4 O3 67.22(13) . .
O8 Mn4 O6 77.29(15) 2_655 2_655
O7 Mn4 O6 101.63(14) . 2_655
O5 Mn4 O6 156.28(15) . 2_655
N1 Mn4 O6 79.93(17) . 2_655
O2 Mn4 O6 67.77(13) . 2_655
O3 Mn4 O6 120.24(13) . 2_655
Mn2 O1 Mn2 114.73(13) 2_655 3_665
Mn2 O1 Mn2 114.73(13) 2_655 .
Mn2 O1 Mn2 114.73(13) 3_665 .
Mn2 O1 Y1 103.49(17) 2_655 .
Mn2 O1 Y1 103.49(17) 3_665 .
Mn2 O1 Y1 103.49(17) . .
Mn3 O2 Mn2 114.30(18) . .
Mn3 O2 Mn3 111.99(18) . 2_655
Mn2 O2 Mn3 119.34(19) . 2_655
Mn3 O2 Mn4 101.32(16) . .
Mn2 O2 Mn4 103.53(16) . .
Mn3 O2 Mn4 103.50(15) 2_655 .
C1 O3 Mn2 124.0(3) . .
C1 O3 Mn4 132.3(3) . .
Mn2 O3 Mn4 103.62(16) . .
O3 C1 C2 121.4(5) . .
O3 C1 C6 118.7(5) . .
C2 C1 C6 119.9(5) . .
C1 C2 C3 119.1(5) . .
C1 C2 C7 120.1(5) . .
C3 C2 C7 120.8(5) . .
C4 C3 C2 121.6(6) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C5 117.9(6) . .
C3 C4 C9 120.7(6) . .
C5 C4 C9 121.4(6) . .
C6 C5 C4 122.2(6) . .
C6 C5 H5A 118.9 . .
C4 C5 H5A 118.9 . .
C5 C6 C1 119.1(5) . .
C5 C6 C8 120.9(6) . .
C1 C6 C8 120.0(5) . .
O4 C7 C2 112.7(4) . .
O4 C7 H7A 109.0 . .
C2 C7 H7A 109.0 . .
O4 C7 H7B 109.0 . .
C2 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C7 O4 Mn2 117.2(3) . .
C7 O4 Y1 131.9(3) . .
Mn2 O4 Y1 108.12(16) . .
O5 C8 C6 112.5(5) . .
O5 C8 H8A 109.1 . .
C6 C8 H8A 109.1 . .
O5 C8 H8B 109.1 . .
C6 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C8 O5 Mn4 118.7(3) . .
C8 O5 H5 107(4) . .
Mn4 O5 H5 128(4) . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C10 O6 Mn3 119.2(3) . .
C10 O6 Mn4 132.9(3) . 3_665
Mn3 O6 Mn4 102.23(16) . 3_665
O6 C10 C15 119.6(6) . .
O6 C10 C11 119.6(5) . .
C15 C10 C11 120.8(5) . .
C10 C11 C12 118.7(6) . .
C10 C11 C16 120.4(5) . .
C12 C11 C16 120.8(6) . .
C13 C12 C11 122.7(6) . .
C13 C12 H12A 118.6 . .
C11 C12 H12A 118.6 . .
C14 C13 C12 116.5(6) . .
C14 C13 C18 122.5(7) . .
C12 C13 C18 121.0(7) . .
C13 C14 C15 122.9(6) . .
C13 C14 H14A 118.6 . .
C15 C14 H14A 118.6 . .
C10 C15 C14 118.5(6) . .
C10 C15 C17 121.7(6) . .
C14 C15 C17 119.7(6) . .
O7 C16 C11 111.4(5) . .
O7 C16 H16A 109.4 . .
C11 C16 H16A 109.4 . .
O7 C16 H16B 109.4 . .
C11 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C16 O7 Mn3 119.1(3) . .
C16 O7 Mn4 135.1(3) . .
Mn3 O7 Mn4 105.77(17) . .
O8 C17 C15 114.6(6) . .
O8 C17 H17A 108.6 . .
C15 C17 H17A 108.6 . .
O8 C17 H17B 108.6 . .
C15 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
C17 O8 Mn4 116.4(4) . 3_665
C17 O8 H8 104(5) . .
Mn4 O8 H8 127(5) 3_665 .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N12 N11 Mn3 128.12(16) . 3_665
N12 N11 Mn3 128.12(16) . 2_655
Mn3 N11 Mn3 85.9(2) 3_665 2_655
N12 N11 Mn3 128.12(16) . .
Mn3 N11 Mn3 85.9(2) 3_665 .
Mn3 N11 Mn3 85.9(2) 2_655 .
N13 N12 N11 180.000(1) . .
N22 N21 Mn2 132.0(4) . .
N22 N21 Mn2 137.1(4) . 3_665
Mn2 N21 Mn2 85.41(16) . 3_665
N22 N21 Mn3 113.4(4) . .
Mn2 N21 Mn3 83.65(16) . .
Mn2 N21 Mn3 87.05(17) 3_665 .
N23 N22 N21 178.4(6) . .
C19 N1 Mn4 166.4(6) . .
N1 C19 C20 177.7(9) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O41 N41 O42 126(4) . .
O41 N41 O43 118(3) . .
O42 N41 O43 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O4 2.367(4) 16_655
Y1 O4 2.367(4) 18_545
Y1 O4 2.367(4) 2_655
Y1 O4 2.367(4) 3_665
Y1 O4 2.367(4) .
Y1 O4 2.367(4) 17
Y1 O1 2.452(6) .
Y1 O1 2.452(6) 16_655
Mn2 O4 1.872(4) .
Mn2 O3 1.883(4) .
Mn2 O2 1.908(4) .
Mn2 O1 1.9148(16) .
Mn2 N21 2.376(5) .
Mn2 N21 2.379(5) 2_655
Mn3 O7 1.869(4) .
Mn3 O6 1.885(4) .
Mn3 O2 1.905(4) .
Mn3 O2 1.927(4) 3_665
Mn3 N11 2.331(5) .
Mn3 N21 2.427(5) .
Mn4 O8 2.197(5) 2_655
Mn4 O7 2.202(4) .
Mn4 O5 2.212(4) .
Mn4 N1 2.252(6) .
Mn4 O2 2.289(4) .
Mn4 O3 2.309(4) .
Mn4 O6 2.360(4) 2_655
O1 Mn2 1.9147(16) 2_655
O1 Mn2 1.9147(16) 3_665
O2 Mn3 1.927(4) 2_655
O3 C1 1.350(6) .
C1 C2 1.390(8) .
C1 C6 1.404(8) .
C2 C3 1.404(8) .
C2 C7 1.514(8) .
C3 C4 1.381(9) .
C3 H3A 0.9500 .
C4 C5 1.393(9) .
C4 C9 1.517(9) .
C5 C6 1.376(8) .
C5 H5A 0.9500 .
C6 C8 1.510(8) .
C7 O4 1.424(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O5 1.436(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
O5 H5 0.83(5) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O6 C10 1.361(6) .
O6 Mn4 2.361(4) 3_665
C10 C15 1.385(8) .
C10 C11 1.387(8) .
C11 C12 1.397(8) .
C11 C16 1.496(8) .
C12 C13 1.392(9) .
C12 H12A 0.9500 .
C13 C14 1.383(10) .
C13 C18 1.519(10) .
C14 C15 1.403(9) .
C14 H14A 0.9500 .
C15 C17 1.483(9) .
C16 O7 1.437(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 O8 1.441(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
O8 Mn4 2.197(5) 3_665
O8 H8 0.82(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
N11 N12 1.185(11) .
N11 Mn3 2.331(5) 3_665
N11 Mn3 2.331(5) 2_655
N12 N13 1.157(12) .
N21 N22 1.185(7) .
N21 Mn2 2.379(5) 3_665
N22 N23 1.162(7) .
N1 C19 1.135(8) .
C19 C20 1.439(11) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
O31 C31A 1.457(17) .
O31 C31B 1.50(2) .
C31A C31B 1.01(6) .
N41 O41 1.22(2) .
N41 O42 1.245(14) .
N41 O43 1.27(5) .
O44 C44B 1.48(2) .
O44 C44A 1.51(2) .
O51A C51A 1.42(4) .
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
O5 H5 O31 0.83(5) 1.90(6) 2.714(9) 165(6)
O8 H8 O41 0.82(7) 1.97(7) 2.748(12) 159(7)
O8 H8 O44 0.82(7) 2.38(8) 3.18(5) 167(7)
