#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019972.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_7019972
loop_
_publ_author_name
'Xie, Qi-Wei'
'Cui, Ai-Li'
'Tao, Jun'
'Kou, Hui-Zhong'
_publ_section_title
;
 Syntheses, structure, and magnetic properties of hexanuclear
 Mn(III)(2)M(III)(4) (M = Y, Gd, Tb, Dy) complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10589
_journal_page_last               10595
_journal_paper_doi               10.1039/c2dt30785e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C54 H90 Mn2 N12 O24 Y4'
_chemical_formula_weight         1756.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.582(2)
_cell_angle_beta                 111.507(2)
_cell_angle_gamma                93.569(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7841(10)
_cell_length_b                   12.0352(12)
_cell_length_c                   14.532(3)
_cell_measurement_reflns_used    4168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.99
_cell_volume                     1857.5(5)
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       '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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17671
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.496
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.0768
_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)+(0.1165P)²+7.5357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.2833
_reflns_number_gt                4168
_reflns_number_total             8281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30785e.txt
_cod_data_source_block           1
_cod_original_cell_volume        1857.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 1.13346(13) 0.86655(13) 0.41491(12) 0.0526(4) Uani 1 1 d .
Y1 Y 0.87693(8) 0.86650(8) 0.46115(7) 0.0468(3) Uani 1 1 d .
Y2 Y 0.94237(9) 0.99007(9) 0.26057(8) 0.0541(3) Uani 1 1 d .
C1 C 0.8683(9) 0.7600(9) 0.6550(8) 0.055(2) Uani 1 1 d .
C2 C 0.9353(10) 0.6887(9) 0.7116(8) 0.062(3) Uani 1 1 d .
H2A H 1.0195 0.6943 0.7261 0.075 Uiso 1 1 calc R
C3 C 0.8842(12) 0.6116(9) 0.7466(9) 0.072(3) Uani 1 1 d .
C4 C 0.7546(12) 0.6005(10) 0.7193(10) 0.076(3) Uani 1 1 d .
C5 C 0.6872(11) 0.6677(10) 0.6595(9) 0.074(3) Uani 1 1 d .
H5A H 0.6020 0.6582 0.6404 0.088 Uiso 1 1 calc R
C6 C 0.7410(9) 0.7489(9) 0.6267(9) 0.062(3) Uani 1 1 d .
C7 C 0.9594(14) 0.5416(11) 0.8172(10) 0.094(4) Uani 1 1 d .
H7A H 1.0450 0.5589 0.8291 0.141 Uiso 1 1 calc R
H7B H 0.9314 0.4613 0.7862 0.141 Uiso 1 1 calc R
H7C H 0.9493 0.5604 0.8809 0.141 Uiso 1 1 calc R
C8 C 0.6869(15) 0.5156(13) 0.7562(12) 0.108(5) Uani 1 1 d .
H8A H 0.6001 0.5194 0.7291 0.162 Uiso 1 1 calc R
H8B H 0.7181 0.5357 0.8293 0.162 Uiso 1 1 calc R
H8C H 0.7007 0.4391 0.7331 0.162 Uiso 1 1 calc R
C9 C 0.6654(9) 0.8223(10) 0.5637(7) 0.057(2) Uani 1 1 d .
H9A H 0.7006 0.9021 0.5961 0.068 Uiso 1 1 calc R
H9B H 0.5827 0.8120 0.5629 0.068 Uiso 1 1 calc R
C10 C 0.5720(8) 0.8689(9) 0.3975(9) 0.061(3) Uani 1 1 d .
H10A H 0.4924 0.8556 0.4019 0.074 Uiso 1 1 calc R
H10B H 0.5601 0.8460 0.3263 0.074 Uiso 1 1 calc R
C11 C 0.6238(9) 0.9967(10) 0.4388(9) 0.066(3) Uani 1 1 d .
H11A H 0.5786 1.0389 0.3903 0.079 Uiso 1 1 calc R
H11B H 0.6133 1.0250 0.5021 0.079 Uiso 1 1 calc R
C12 C 0.6054(9) 0.6772(9) 0.4055(9) 0.062(3) Uani 1 1 d .
H12A H 0.5565 0.6712 0.3341 0.074 Uiso 1 1 calc R
H12B H 0.5510 0.6510 0.4357 0.074 Uiso 1 1 calc R
C13 C 0.7033(9) 0.5999(9) 0.4137(9) 0.062(3) Uani 1 1 d .
H13A H 0.7377 0.5903 0.4828 0.074 Uiso 1 1 calc R
H13B H 0.6649 0.5250 0.3688 0.074 Uiso 1 1 calc R
C14 C 0.9115(9) 0.5896(9) 0.4366(9) 0.065(3) Uani 1 1 d .
H14A H 0.8954 0.5083 0.4043 0.078 Uiso 1 1 calc R
H14B H 0.9252 0.5978 0.5078 0.078 Uiso 1 1 calc R
C15 C 1.0292(10) 0.6452(9) 0.4287(10) 0.069(3) Uani 1 1 d .
H15A H 1.1017 0.6195 0.4724 0.083 Uiso 1 1 calc R
H15B H 1.0239 0.6231 0.3591 0.083 Uiso 1 1 calc R
C16 C 0.7755(10) 0.6156(9) 0.2759(8) 0.064(3) Uani 1 1 d .
H16A H 0.7532 0.5331 0.2498 0.077 Uiso 1 1 calc R
H16B H 0.8501 0.6376 0.2661 0.077 Uiso 1 1 calc R
C17 C 0.6718(9) 0.6731(9) 0.2117(8) 0.062(3) Uani 1 1 d .
C18 C 0.5576(12) 0.6137(12) 0.1466(9) 0.083(4) Uani 1 1 d .
H18A H 0.5404 0.5362 0.1434 0.100 Uiso 1 1 calc R
C19 C 0.4666(12) 0.6658(13) 0.0853(10) 0.087(4) Uani 1 1 d .
C20 C 0.4948(11) 0.7812(13) 0.0901(10) 0.086(4) Uani 1 1 d .
C21 C 0.6086(10) 0.8395(11) 0.1566(9) 0.076(3) Uani 1 1 d .
H21A H 0.6256 0.9173 0.1607 0.091 Uiso 1 1 calc R
C22 C 0.7005(9) 0.7878(10) 0.2189(7) 0.058(3) Uani 1 1 d .
C23 C 0.3396(12) 0.5981(16) 0.0170(12) 0.125(6) Uani 1 1 d .
H23A H 0.2878 0.6479 -0.0172 0.188 Uiso 1 1 calc R
H23B H 0.3035 0.5674 0.0577 0.188 Uiso 1 1 calc R
H23C H 0.3476 0.5365 -0.0326 0.188 Uiso 1 1 calc R
C24 C 0.3991(15) 0.8450(17) 0.0236(14) 0.144(8) Uani 1 1 d .
H24A H 0.3243 0.7929 -0.0171 0.217 Uiso 1 1 calc R
H24B H 0.4316 0.8741 -0.0200 0.217 Uiso 1 1 calc R
H24C H 0.3823 0.9076 0.0669 0.217 Uiso 1 1 calc R
C25 C 0.8750(18) 0.7304(14) 0.0859(14) 0.130(7) Uani 1 1 d .
H25A H 0.8376 0.6939 0.0144 0.196 Uiso 1 1 calc R
H25B H 0.8349 0.6947 0.1216 0.196 Uiso 1 1 calc R
H25C H 0.9609 0.7225 0.1114 0.196 Uiso 1 1 calc R
C26 C 0.7534(19) 1.199(2) 0.2978(16) 0.205(14) Uani 1 1 d .
H26A H 0.6899 1.2082 0.3241 0.308 Uiso 1 1 calc R
H26B H 0.7215 1.2018 0.2275 0.308 Uiso 1 1 calc R
H26C H 0.8218 1.2589 0.3362 0.308 Uiso 1 1 calc R
C27 C 1.1836(15) 0.8684(15) 0.2258(11) 0.110(5) Uani 1 1 d .
H27A H 1.2491 0.8303 0.2616 0.165 Uiso 1 1 calc R
H27B H 1.2179 0.9370 0.2155 0.165 Uiso 1 1 calc R
H27C H 1.1327 0.8184 0.1610 0.165 Uiso 1 1 calc R
N1 N 1.2560(9) 0.7647(9) 0.4053(8) 0.075(3) Uani 1 1 d .
N2 N 1.3080(9) 0.7158(9) 0.4671(9) 0.080(3) Uani 1 1 d .
N3 N 1.3609(11) 0.6644(14) 0.5253(13) 0.130(6) Uani 1 1 d .
N4 N 0.8042(6) 0.6430(7) 0.3878(6) 0.0508(19) Uani 1 1 d .
N5 N 0.6570(7) 0.7974(7) 0.4559(6) 0.0535(19) Uani 1 1 d .
N6 N 0.9420(11) 1.1097(10) 0.1060(8) 0.081(3) Uani 1 1 d .
O1 O 0.9268(5) 0.8404(5) 0.6253(5) 0.0498(15) Uani 1 1 d .
O2 O 0.8081(6) 0.8492(6) 0.2851(5) 0.0559(17) Uani 1 1 d .
O3 O 0.7514(6) 1.0150(6) 0.4561(5) 0.0564(17) Uani 1 1 d .
O4 O 1.0379(5) 0.7654(5) 0.4596(5) 0.0495(15) Uani 1 1 d .
O5 O 1.0175(5) 0.9643(5) 0.4176(4) 0.0440(14) Uani 1 1 d .
O6 O 0.7947(8) 1.0869(7) 0.3064(7) 0.073(2) Uani 1 1 d .
O7 O 0.8622(9) 0.8520(7) 0.1012(7) 0.090(3) Uani 1 1 d .
O8 O 1.1099(7) 0.8976(7) 0.2851(6) 0.068(2) Uani 1 1 d .
O9 O 0.8527(8) 1.1012(8) 0.1366(6) 0.083(2) Uani 1 1 d .
O10 O 1.0329(8) 1.0606(7) 0.1485(6) 0.074(2) Uani 1 1 d .
O11 O 0.9403(10) 1.1631(9) 0.0437(7) 0.105(3) Uani 1 1 d .
O1W O 0.7772(14) 0.8937(14) -0.0786(10) 0.093(6) Uani 0.65(3) 1 d P
O1W' O 0.662(4) 0.871(3) -0.140(2) 0.111(15) Uani 0.35(3) 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'
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
O5 Mn1 O8 85.2(3) . .
O5 Mn1 O4 85.2(3) . .
O8 Mn1 O4 133.3(3) . .
O5 Mn1 N1 177.0(3) . .
O8 Mn1 N1 91.8(4) . .
O4 Mn1 N1 97.1(3) . .
O5 Mn1 O3 84.2(3) . 2_776
O8 Mn1 O3 118.1(3) . 2_776
O4 Mn1 O3 106.2(3) . 2_776
N1 Mn1 O3 97.0(4) . 2_776
O5 Mn1 Y2 42.01(18) . .
O8 Mn1 Y2 44.1(2) . .
O4 Mn1 Y2 107.75(18) . .
N1 Mn1 Y2 135.1(3) . .
O3 Mn1 Y2 110.56(19) 2_776 .
O5 Mn1 Y1 42.17(17) . .
O8 Mn1 Y1 112.3(2) . .
O4 Mn1 Y1 43.06(18) . .
N1 Mn1 Y1 139.9(3) . .
O3 Mn1 Y1 98.62(18) 2_776 .
Y2 Mn1 Y1 71.24(4) . .
O5 Mn1 Y1 41.15(18) . 2_776
O8 Mn1 Y1 98.2(2) . 2_776
O4 Mn1 Y1 103.9(2) . 2_776
N1 Mn1 Y1 139.5(3) . 2_776
O3 Mn1 Y1 44.04(18) 2_776 2_776
Y2 Mn1 Y1 69.77(4) . 2_776
Y1 Mn1 Y1 70.43(4) . 2_776
O5 Y1 O4 68.0(2) . .
O5 Y1 O1 121.7(2) . .
O4 Y1 O1 85.2(2) . .
O5 Y1 O5 67.1(2) . 2_776
O4 Y1 O5 101.5(2) . 2_776
O1 Y1 O5 69.4(2) . 2_776
O5 Y1 O2 67.7(2) . .
O4 Y1 O2 91.2(2) . .
O1 Y1 O2 167.1(2) . .
O5 Y1 O2 123.5(2) 2_776 .
O5 Y1 O3 94.5(2) . .
O4 Y1 O3 162.3(2) . .
O1 Y1 O3 103.0(2) . .
O5 Y1 O3 67.8(2) 2_776 .
O2 Y1 O3 83.9(2) . .
O5 Y1 N5 156.2(2) . .
O4 Y1 N5 130.6(2) . .
O1 Y1 N5 78.6(2) . .
O5 Y1 N5 115.2(2) 2_776 .
O2 Y1 N5 94.5(2) . .
O3 Y1 N5 66.9(2) . .
O5 Y1 N4 121.6(2) . .
O4 Y1 N4 67.1(2) . .
O1 Y1 N4 89.3(2) . .
O5 Y1 N4 157.0(2) 2_776 .
O2 Y1 N4 78.0(2) . .
O3 Y1 N4 127.8(2) . .
N5 Y1 N4 66.3(2) . .
O5 Y1 Mn1 32.73(15) . .
O4 Y1 Mn1 35.28(14) . .
O1 Y1 Mn1 107.31(15) . .
O5 Y1 Mn1 83.92(15) 2_776 .
O2 Y1 Mn1 75.80(16) . .
O3 Y1 Mn1 127.20(17) . .
N5 Y1 Mn1 160.63(19) . .
N4 Y1 Mn1 94.97(16) . .
O5 Y1 Mn1 82.84(15) . 2_776
O4 Y1 Mn1 133.10(16) . 2_776
O1 Y1 Mn1 79.86(16) . 2_776
O5 Y1 Mn1 31.74(15) 2_776 2_776
O2 Y1 Mn1 111.21(18) . 2_776
O3 Y1 Mn1 36.72(17) . 2_776
N5 Y1 Mn1 89.50(18) . 2_776
N4 Y1 Mn1 155.13(16) . 2_776
Mn1 Y1 Mn1 109.57(4) . 2_776
O5 Y1 Y2 90.23(15) . 2_776
O4 Y1 Y2 89.97(17) . 2_776
O1 Y1 Y2 37.07(15) . 2_776
O5 Y1 Y2 32.86(14) 2_776 2_776
O2 Y1 Y2 155.53(17) . 2_776
O3 Y1 Y2 87.55(17) . 2_776
N5 Y1 Y2 103.14(18) . 2_776
N4 Y1 Y2 124.58(17) . 2_776
Mn1 Y1 Y2 91.50(4) . 2_776
Mn1 Y1 Y2 53.03(3) 2_776 2_776
O5 Y1 Y2 31.93(14) . .
O4 Y1 Y2 83.96(15) . .
O1 Y1 Y2 153.41(15) . .
O5 Y1 Y2 89.14(14) 2_776 .
O2 Y1 Y2 37.35(16) . .
O3 Y1 Y2 81.86(16) . .
N5 Y1 Y2 126.17(17) . .
N4 Y1 Y2 108.57(17) . .
Mn1 Y1 Y2 53.05(3) . .
Mn1 Y1 Y2 90.03(4) 2_776 .
Y2 Y1 Y2 118.69(3) 2_776 .
O5 Y2 O8 69.5(2) . .
O5 Y2 O6 87.1(3) . .
O8 Y2 O6 156.5(3) . .
O5 Y2 O1 70.4(2) . 2_776
O8 Y2 O1 89.6(3) . 2_776
O6 Y2 O1 80.5(3) . 2_776
O5 Y2 O7 129.7(3) . .
O8 Y2 O7 82.6(3) . .
O6 Y2 O7 115.5(3) . .
O1 Y2 O7 152.4(3) 2_776 .
O5 Y2 O2 68.0(2) . .
O8 Y2 O2 99.0(2) . .
O6 Y2 O2 72.7(3) . .
O1 Y2 O2 130.9(2) 2_776 .
O7 Y2 O2 76.6(3) . .
O5 Y2 O9 153.2(3) . .
O8 Y2 O9 129.4(3) . .
O6 Y2 O9 72.1(3) . .
O1 Y2 O9 89.3(3) 2_776 .
O7 Y2 O9 75.8(3) . .
O2 Y2 O9 118.9(3) . .
O5 Y2 O10 135.0(2) . .
O8 Y2 O10 78.1(3) . .
O6 Y2 O10 120.1(3) . .
O1 Y2 O10 79.2(2) 2_776 .
O7 Y2 O10 73.3(3) . .
O2 Y2 O10 149.9(3) . .
O9 Y2 O10 52.1(3) . .
O5 Y2 N6 152.8(3) . .
O8 Y2 N6 103.7(3) . .
O6 Y2 N6 96.3(3) . .
O1 Y2 N6 83.5(3) 2_776 .
O7 Y2 N6 72.8(3) . .
O2 Y2 N6 138.8(3) . .
O9 Y2 N6 26.1(3) . .
O10 Y2 N6 25.9(3) . .
O5 Y2 Mn1 34.22(16) . .
O8 Y2 Mn1 36.01(17) . .
O6 Y2 Mn1 121.0(2) . .
O1 Y2 Mn1 82.84(15) 2_776 .
O7 Y2 Mn1 104.8(2) . .
O2 Y2 Mn1 77.17(15) . .
O9 Y2 Mn1 163.0(2) . .
O10 Y2 Mn1 111.4(2) . .
N6 Y2 Mn1 137.2(2) . .
O5 Y2 Y1 34.78(15) . 2_776
O8 Y2 Y1 81.8(2) . 2_776
O6 Y2 Y1 77.7(2) . 2_776
O1 Y2 Y1 36.16(14) 2_776 2_776
O7 Y2 Y1 162.0(2) . 2_776
O2 Y2 Y1 97.16(16) . 2_776
O9 Y2 Y1 121.3(2) . 2_776
O10 Y2 Y1 111.9(2) . 2_776
N6 Y2 Y1 119.7(2) . 2_776
Mn1 Y2 Y1 57.19(4) . 2_776
O5 Y2 Y1 33.49(14) . .
O8 Y2 Y1 89.69(17) . .
O6 Y2 Y1 70.55(19) . .
O1 Y2 Y1 96.47(14) 2_776 .
O7 Y2 Y1 109.8(2) . .
O2 Y2 Y1 36.05(15) . .
O9 Y2 Y1 140.6(2) . .
O10 Y2 Y1 167.05(19) . .
N6 Y2 Y1 166.6(2) . .
Mn1 Y2 Y1 55.72(3) . .
Y1 Y2 Y1 61.31(3) 2_776 .
O1 C1 C2 120.4(9) . .
O1 C1 C6 119.8(9) . .
C2 C1 C6 119.7(9) . .
C3 C2 C1 123.2(10) . .
C3 C2 H2A 118.4 . .
C1 C2 H2A 118.4 . .
C2 C3 C4 117.4(10) . .
C2 C3 C7 123.2(12) . .
C4 C3 C7 119.3(11) . .
C5 C4 C3 119.4(10) . .
C5 C4 C8 119.0(12) . .
C3 C4 C8 121.6(11) . .
C4 C5 C6 122.6(11) . .
C4 C5 H5A 118.7 . .
C6 C5 H5A 118.7 . .
C5 C6 C1 117.5(10) . .
C5 C6 C9 121.2(9) . .
C1 C6 C9 121.3(9) . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 N5 114.3(8) . .
C6 C9 H9A 108.7 . .
N5 C9 H9A 108.7 . .
C6 C9 H9B 108.7 . .
N5 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
N5 C10 C11 111.3(8) . .
N5 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
N5 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
O3 C11 C10 110.5(8) . .
O3 C11 H11A 109.6 . .
C10 C11 H11A 109.6 . .
O3 C11 H11B 109.6 . .
C10 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N5 C12 C13 112.9(8) . .
N5 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
N5 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
N4 C13 C12 113.9(8) . .
N4 C13 H13A 108.8 . .
C12 C13 H13A 108.8 . .
N4 C13 H13B 108.8 . .
C12 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
N4 C14 C15 111.3(8) . .
N4 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
N4 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
O4 C15 C14 108.0(8) . .
O4 C15 H15A 110.1 . .
C14 C15 H15A 110.1 . .
O4 C15 H15B 110.1 . .
C14 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
N4 C16 C17 116.0(9) . .
N4 C16 H16A 108.3 . .
C17 C16 H16A 108.3 . .
N4 C16 H16B 108.3 . .
C17 C16 H16B 108.3 . .
H16A C16 H16B 107.4 . .
C22 C17 C18 120.7(11) . .
C22 C17 C16 116.4(9) . .
C18 C17 C16 122.8(10) . .
C17 C18 C19 122.2(12) . .
C17 C18 H18A 118.9 . .
C19 C18 H18A 118.9 . .
C20 C19 C18 118.0(11) . .
C20 C19 C23 121.4(13) . .
C18 C19 C23 120.6(14) . .
C21 C20 C19 119.0(12) . .
C21 C20 C24 119.9(13) . .
C19 C20 C24 121.1(12) . .
C20 C21 C22 123.3(12) . .
C20 C21 H21A 118.3 . .
C22 C21 H21A 118.3 . .
O2 C22 C17 122.1(9) . .
O2 C22 C21 121.0(10) . .
C17 C22 C21 116.8(10) . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O7 C25 H25A 109.5 . .
O7 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O7 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O6 C26 H26A 109.5 . .
O6 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O6 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O8 C27 H27A 109.5 . .
O8 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O8 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N2 N1 Mn1 125.3(9) . .
N3 N2 N1 177.2(16) . .
C14 N4 C13 107.6(7) . .
C14 N4 C16 108.0(8) . .
C13 N4 C16 113.7(8) . .
C14 N4 Y1 105.4(5) . .
C13 N4 Y1 113.3(6) . .
C16 N4 Y1 108.4(6) . .
C12 N5 C10 107.3(8) . .
C12 N5 C9 109.9(8) . .
C10 N5 C9 110.1(8) . .
C12 N5 Y1 116.3(6) . .
C10 N5 Y1 105.7(5) . .
C9 N5 Y1 107.5(5) . .
O11 N6 O10 122.8(11) . .
O11 N6 O9 122.1(12) . .
O10 N6 O9 115.0(9) . .
O11 N6 Y2 177.3(10) . .
O10 N6 Y2 59.0(5) . .
O9 N6 Y2 56.0(5) . .
C1 O1 Y1 127.4(6) . .
C1 O1 Y2 123.7(6) . 2_776
Y1 O1 Y2 106.8(2) . 2_776
C22 O2 Y1 122.8(6) . .
C22 O2 Y2 129.3(6) . .
Y1 O2 Y2 106.6(3) . .
C11 O3 Mn1 117.7(6) . 2_776
C11 O3 Y1 124.1(6) . .
Mn1 O3 Y1 99.2(2) 2_776 .
C15 O4 Mn1 120.2(6) . .
C15 O4 Y1 126.2(6) . .
Mn1 O4 Y1 101.7(3) . .
Mn1 O5 Y2 103.8(3) . .
Mn1 O5 Y1 105.1(3) . .
Y2 O5 Y1 114.6(2) . .
Mn1 O5 Y1 107.1(3) . 2_776
Y2 O5 Y1 112.4(2) . 2_776
Y1 O5 Y1 112.9(2) . 2_776
C26 O6 Y2 133.5(9) . .
C25 O7 Y2 125.7(9) . .
C27 O8 Mn1 127.0(7) . .
C27 O8 Y2 133.1(7) . .
Mn1 O8 Y2 99.9(3) . .
N6 O9 Y2 97.8(6) . .
N6 O10 Y2 95.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 1.864(6) .
Mn1 O8 1.921(7) .
Mn1 O4 1.963(6) .
Mn1 N1 1.977(9) .
Mn1 O3 2.052(7) 2_776
Mn1 Y2 3.2192(17) .
Mn1 Y1 3.3286(16) .
Mn1 Y1 3.3865(18) 2_776
Y1 O5 2.314(6) .
Y1 O4 2.321(6) .
Y1 O1 2.330(6) .
Y1 O5 2.332(6) 2_776
Y1 O2 2.342(6) .
Y1 O3 2.385(6) .
Y1 N5 2.641(8) .
Y1 N4 2.645(8) .
Y1 Mn1 3.3865(18) 2_776
Y1 Y2 3.7806(15) 2_776
Y1 Y2 3.8143(13) .
Y2 O5 2.218(6) .
Y2 O8 2.275(7) .
Y2 O6 2.371(8) .
Y2 O1 2.380(6) 2_776
Y2 O7 2.382(9) .
Y2 O2 2.415(6) .
Y2 O9 2.429(8) .
Y2 O10 2.496(7) .
Y2 Y1 3.7806(15) 2_776
C1 O1 1.379(11) .
C1 C2 1.388(14) .
C1 C6 1.393(14) .
C2 C3 1.353(14) .
C2 H2A 0.9300 .
C3 C4 1.420(17) .
C3 C7 1.523(16) .
C4 C5 1.378(16) .
C4 C8 1.549(16) .
C5 C6 1.384(14) .
C5 H5A 0.9300 .
C6 C9 1.496(14) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N5 1.500(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N5 1.497(12) .
C10 C11 1.530(15) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O3 1.426(11) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N5 1.462(13) .
C12 C13 1.513(14) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N4 1.467(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N4 1.464(12) .
C14 C15 1.554(15) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O4 1.412(12) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N4 1.494(13) .
C16 C17 1.541(15) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C22 1.373(14) .
C17 C18 1.376(15) .
C18 C19 1.393(18) .
C18 H18A 0.9300 .
C19 C20 1.389(19) .
C19 C23 1.524(17) .
C20 C21 1.373(16) .
C20 C24 1.549(18) .
C21 C22 1.404(14) .
C21 H21A 0.9300 .
C22 O2 1.335(11) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 O7 1.462(18) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O6 1.47(3) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 O8 1.443(14) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
N1 N2 1.175(13) .
N2 N3 1.166(15) .
N6 O11 1.205(12) .
N6 O10 1.273(12) .
N6 O9 1.290(13) .
O1 Y2 2.380(6) 2_776
O3 Mn1 2.052(7) 2_776
O5 Y1 2.332(6) 2_776
O1W O1W' 1.29(4) .
