#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:14:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179915 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/10/7021043.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_7021043
loop_
_publ_author_name
'Liu, Jinying'
'Ma, Chengbing'
'Chen, Hui'
'Hu, Mingqiang'
'Wen, Huimin'
'Cui, Honghua'
'Chen, Changneng'
_publ_section_title
;
 The first heterometallic examples of 3d-4f heptanuclear
 [Mn(II)(3)Ln(III)(4)] complexes with planar disc-like cores and diverse
 magnetic properties.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3787
_journal_page_last               3790
_journal_paper_doi               10.1039/c3dt32985b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C72 H138 Mn3 N2 Nd4 O33'
_chemical_formula_sum            'C72 H138 Mn3 N2 Nd4 O33'
_chemical_formula_weight         2301.62
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
SHELXL-97

The two tert-butyl groups were each disordered into two positions
with occupancies of 71/29,52/48, respectively,
and the temperature factors of all atoms were restrained by using
the command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid plot.
The bond lengths and bond angles of those two tert-butyl groups
were restrained by using DFIX.
All the hydrogens were added geometrically. The terminal H2O ligand
were confirmed by the charge consideration and bond-valence-sum (BVS) calculations,
but O6 atoms lies in a special location (O(6)on threefold axis),
and may involve in some form of disorde,we failed to added the hydrogens on them,
and these six hydrogens were calculated in the reported formula.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.9410(6)
_cell_length_b                   17.9410(6)
_cell_length_c                   57.790(5)
_cell_measurement_reflns_used    1886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.1960
_cell_volume                     16109.3(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            32266
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2004)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6942
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_platon_squeeze_details
;
;
_refine_diff_density_max         2.256
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0453
_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)+(0.0863P)²+101.3595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                2816
_reflns_number_total             3150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32985b.txt
_cod_data_source_block           1
_cod_original_cell_volume        16109.2(17)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7021043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
N1 N 0.6667 0.3333 0.03646(11) 0.0402(14) Uani 1 3 d S . .
Mn1 Mn 0.86928(6) 0.3333 0.0833 0.0402(3) Uani 1 2 d S . .
Nd1 Nd 0.6667 0.11314(2) 0.0833 0.04483(19) Uani 1 2 d S . .
Nd2 Nd 0.6667 0.3333 0.0833 0.03033(19) Uani 1 6 d S . .
O1 O 0.7258(3) 0.0934(3) 0.04679(8) 0.0805(13) Uani 1 1 d . . .
O2 O 0.8008(2) 0.2268(2) 0.05804(6) 0.0507(8) Uani 1 1 d . . .
O3 O 0.5364(2) -0.0035(2) 0.06712(7) 0.0649(10) Uani 1 1 d . . .
O4 O 0.4242(2) 0.0162(2) 0.06458(7) 0.0590(9) Uani 1 1 d . . .
O5 O 0.81043(17) 0.40840(19) 0.06620(6) 0.0380(8) Uani 1 1 d . . .
O6 O 0.6667 -0.0360(6) 0.0833 0.135(3) Uani 1 2 d SU . .
C1 C 0.8243(3) 0.4130(3) 0.04149(10) 0.0440(12) Uani 1 1 d . . .
H1B H 0.8343 0.3669 0.0367 0.065(17) Uiso 1 1 calc R . .
H1C H 0.8752 0.4672 0.0377 0.078 Uiso 1 1 calc R . .
C2 C 0.7487(4) 0.4057(4) 0.02864(9) 0.0624(14) Uani 1 1 d . . .
H2A H 0.7473 0.4587 0.0306 0.075 Uiso 1 1 calc R . .
H2B H 0.7558 0.3989 0.0123 0.075 Uiso 1 1 calc R . .
C3 C 0.7934(4) 0.1646(4) 0.04566(10) 0.0577(13) Uani 1 1 d . A .
C4 C 0.8650(3) 0.1778(3) 0.02922(8) 0.0772(15) Uani 1 1 d DU . .
C5 C 0.8384(6) 0.1004(5) 0.01332(18) 0.101(3) Uani 0.710(14) 1 d PDU A 1
H5A H 0.7933 0.0942 0.0032 0.152 Uiso 0.710(14) 1 calc PR A 1
H5B H 0.8181 0.0492 0.0225 0.152 Uiso 0.710(14) 1 calc PR A 1
H5C H 0.8871 0.1090 0.0043 0.152 Uiso 0.710(14) 1 calc PR A 1
C6 C 0.8902(7) 0.2581(5) 0.01458(17) 0.093(3) Uani 0.710(14) 1 d PDU A 1
H6A H 0.8441 0.2471 0.0042 0.139 Uiso 0.710(14) 1 calc PR A 1
H6B H 0.9412 0.2722 0.0059 0.139 Uiso 0.710(14) 1 calc PR A 1
H6C H 0.9012 0.3054 0.0245 0.139 Uiso 0.710(14) 1 calc PR A 1
C7 C 0.9416(5) 0.1922(8) 0.04409(15) 0.085(3) Uani 0.710(14) 1 d PDU A 1
H7A H 0.9939 0.2366 0.0373 0.128 Uiso 0.710(14) 1 calc PR A 1
H7B H 0.9436 0.1398 0.0449 0.128 Uiso 0.710(14) 1 calc PR A 1
H7C H 0.9354 0.2093 0.0594 0.128 Uiso 0.710(14) 1 calc PR A 1
C5' C 0.8503(14) 0.0869(6) 0.0257(5) 0.091(4) Uani 0.290(14) 1 d PDU A 2
H5'A H 0.8054 0.0571 0.0145 0.136 Uiso 0.290(14) 1 calc PR A 2
H5'B H 0.8338 0.0563 0.0401 0.136 Uiso 0.290(14) 1 calc PR A 2
H5'C H 0.9024 0.0903 0.0202 0.136 Uiso 0.290(14) 1 calc PR A 2
C6' C 0.8604(15) 0.2155(16) 0.0059(2) 0.100(4) Uani 0.290(14) 1 d PDU A 2
H6'A H 0.8027 0.1841 0.0000 0.150 Uiso 0.290(14) 1 calc PR A 2
H6'B H 0.8989 0.2113 -0.0048 0.150 Uiso 0.290(14) 1 calc PR A 2
H6'C H 0.8766 0.2749 0.0078 0.150 Uiso 0.290(14) 1 calc PR A 2
C7' C 0.9534(7) 0.2347(13) 0.0402(4) 0.080(4) Uani 0.290(14) 1 d PDU A 2
H7'A H 0.9628 0.2033 0.0521 0.120 Uiso 0.290(14) 1 calc PR A 2
H7'B H 0.9558 0.2851 0.0467 0.120 Uiso 0.290(14) 1 calc PR A 2
H7'C H 0.9972 0.2516 0.0285 0.120 Uiso 0.290(14) 1 calc PR A 2
C8 C 0.4617(4) -0.0252(3) 0.06080(10) 0.0601(13) Uani 1 1 d . B .
C9 C 0.4128(4) -0.1090(4) 0.04682(12) 0.1094(17) Uani 1 1 d DU . .
C10 C 0.4215(9) -0.0820(8) 0.02140(14) 0.1101(17) Uani 0.524(8) 1 d PDU B 1
H10A H 0.4199 -0.0295 0.0202 0.165 Uiso 0.524(8) 1 calc PR B 1
H10B H 0.3749 -0.1263 0.0127 0.165 Uiso 0.524(8) 1 calc PR B 1
H10C H 0.4752 -0.0733 0.0154 0.165 Uiso 0.524(8) 1 calc PR B 1
C11 C 0.4443(8) -0.1735(7) 0.0500(2) 0.1099(17) Uani 0.524(8) 1 d PDU B 1
H11A H 0.4785 -0.1706 0.0369 0.165 Uiso 0.524(8) 1 calc PR B 1
H11B H 0.3956 -0.2305 0.0512 0.165 Uiso 0.524(8) 1 calc PR B 1
H11C H 0.4784 -0.1597 0.0638 0.165 Uiso 0.524(8) 1 calc PR B 1
C12 C 0.3184(5) -0.1506(8) 0.0542(2) 0.1099(17) Uani 0.524(8) 1 d PDU B 1
H12A H 0.2915 -0.1234 0.0461 0.165 Uiso 0.524(8) 1 calc PR B 1
H12B H 0.3152 -0.1438 0.0705 0.165 Uiso 0.524(8) 1 calc PR B 1
H12C H 0.2892 -0.2108 0.0504 0.165 Uiso 0.524(8) 1 calc PR B 1
C10' C 0.4760(7) -0.1040(9) 0.0283(2) 0.1101(17) Uani 0.476(8) 1 d PDU B 2
H10D H 0.4838 -0.0615 0.0169 0.165 Uiso 0.476(8) 1 calc PR B 2
H10E H 0.4535 -0.1591 0.0209 0.165 Uiso 0.476(8) 1 calc PR B 2
H10F H 0.5303 -0.0884 0.0353 0.165 Uiso 0.476(8) 1 calc PR B 2
C11' C 0.3961(10) -0.1806(7) 0.0640(2) 0.1098(18) Uani 0.476(8) 1 d PDU B 2
H11D H 0.4486 -0.1814 0.0667 0.165 Uiso 0.476(8) 1 calc PR B 2
H11E H 0.3535 -0.2351 0.0578 0.165 Uiso 0.476(8) 1 calc PR B 2
H11F H 0.3759 -0.1703 0.0784 0.165 Uiso 0.476(8) 1 calc PR B 2
C12' C 0.3281(6) -0.1282(9) 0.0354(3) 0.1099(17) Uani 0.476(8) 1 d PDU B 2
H12D H 0.3383 -0.0821 0.0251 0.165 Uiso 0.476(8) 1 calc PR B 2
H12E H 0.2878 -0.1334 0.0472 0.165 Uiso 0.476(8) 1 calc PR B 2
H12F H 0.3050 -0.1811 0.0269 0.165 Uiso 0.476(8) 1 calc PR 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'
Nd Nd -0.1943 3.0179 '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
C2 N1 C2 110.9(3) 3_665 .
C2 N1 C2 110.9(3) 3_665 2_655
C2 N1 C2 110.9(3) . 2_655
C2 N1 Nd2 108.0(3) 3_665 .
C2 N1 Nd2 108.0(3) . .
C2 N1 Nd2 108.0(3) 2_655 .
O4 Mn1 O4 97.8(2) 2_655 18_654
O4 Mn1 O2 98.75(14) 2_655 .
O4 Mn1 O2 90.50(14) 18_654 .
O4 Mn1 O2 90.50(14) 2_655 17_554
O4 Mn1 O2 98.76(14) 18_654 17_554
O2 Mn1 O2 165.93(18) . 17_554
O4 Mn1 O5 89.62(13) 2_655 .
O4 Mn1 O5 172.34(13) 18_654 .
O2 Mn1 O5 90.14(12) . .
O2 Mn1 O5 79.29(13) 17_554 .
O4 Mn1 O5 172.33(13) 2_655 17_554
O4 Mn1 O5 89.62(13) 18_654 17_554
O2 Mn1 O5 79.29(13) . 17_554
O2 Mn1 O5 90.14(12) 17_554 17_554
O5 Mn1 O5 83.00(15) . 17_554
O4 Mn1 Nd2 131.08(11) 2_655 .
O4 Mn1 Nd2 131.09(11) 18_654 .
O2 Mn1 Nd2 82.97(9) . .
O2 Mn1 Nd2 82.97(9) 17_554 .
O5 Mn1 Nd2 41.50(7) . .
O5 Mn1 Nd2 41.50(7) 17_554 .
O3 Nd1 O3 135.00(18) . 18_654
O3 Nd1 O5 77.85(11) . 3_665
O3 Nd1 O5 145.88(11) 18_654 3_665
O3 Nd1 O5 145.88(11) . 17_554
O3 Nd1 O5 77.85(11) 18_654 17_554
O5 Nd1 O5 72.44(14) 3_665 17_554
O3 Nd1 O1 80.95(14) . .
O3 Nd1 O1 83.26(16) 18_654 .
O5 Nd1 O1 96.13(15) 3_665 .
O5 Nd1 O1 118.17(12) 17_554 .
O3 Nd1 O1 83.27(16) . 18_654
O3 Nd1 O1 80.95(14) 18_654 18_654
O5 Nd1 O1 118.17(12) 3_665 18_654
O5 Nd1 O1 96.13(15) 17_554 18_654
O1 Nd1 O1 138.0(2) . 18_654
O3 Nd1 O6 67.50(9) . .
O3 Nd1 O6 67.50(9) 18_654 .
O5 Nd1 O6 143.78(7) 3_665 .
O5 Nd1 O6 143.78(7) 17_554 .
O1 Nd1 O6 68.98(11) . .
O1 Nd1 O6 68.97(11) 18_654 .
O3 Nd1 O2 124.05(12) . .
O3 Nd1 O2 71.26(12) 18_654 .
O5 Nd1 O2 82.31(10) 3_665 .
O5 Nd1 O2 68.32(11) 17_554 .
O1 Nd1 O2 49.86(12) . .
O1 Nd1 O2 150.28(13) 18_654 .
O6 Nd1 O2 108.17(7) . .
O3 Nd1 O2 71.26(12) . 18_654
O3 Nd1 O2 124.05(12) 18_654 18_654
O5 Nd1 O2 68.32(11) 3_665 18_654
O5 Nd1 O2 82.31(10) 17_554 18_654
O1 Nd1 O2 150.28(13) . 18_654
O1 Nd1 O2 49.86(12) 18_654 18_654
O6 Nd1 O2 108.17(7) . 18_654
O2 Nd1 O2 143.66(14) . 18_654
O3 Nd1 C3 104.24(14) . .
O3 Nd1 C3 72.45(15) 18_654 .
O5 Nd1 C3 92.93(14) 3_665 .
O5 Nd1 C3 93.78(13) 17_554 .
O1 Nd1 C3 24.73(14) . .
O1 Nd1 C3 148.90(15) 18_654 .
O6 Nd1 C3 85.84(11) . .
O2 Nd1 C3 25.67(13) . .
O2 Nd1 C3 161.18(14) 18_654 .
O3 Nd1 C3 72.45(15) . 18_654
O3 Nd1 C3 104.24(14) 18_654 18_654
O5 Nd1 C3 93.79(13) 3_665 18_654
O5 Nd1 C3 92.93(14) 17_554 18_654
O1 Nd1 C3 148.90(15) . 18_654
O1 Nd1 C3 24.73(14) 18_654 18_654
O6 Nd1 C3 85.84(11) . 18_654
O2 Nd1 C3 161.19(14) . 18_654
O2 Nd1 C3 25.67(13) 18_654 18_654
C3 Nd1 C3 171.7(2) . 18_654
O3 Nd1 Nd2 112.50(9) . .
O3 Nd1 Nd2 112.50(9) 18_654 .
O5 Nd1 Nd2 36.22(7) 3_665 .
O5 Nd1 Nd2 36.22(7) 17_554 .
O1 Nd1 Nd2 111.02(11) . .
O1 Nd1 Nd2 111.03(11) 18_654 .
O6 Nd1 Nd2 180.0 . .
O2 Nd1 Nd2 71.83(7) . .
O2 Nd1 Nd2 71.83(7) 18_654 .
C3 Nd1 Nd2 94.16(11) . .
C3 Nd1 Nd2 94.16(11) 18_654 .
O5 Nd2 O5 104.70(10) 3_665 .
O5 Nd2 O5 73.12(16) 3_665 17_554
O5 Nd2 O5 77.51(15) . 17_554
O5 Nd2 O5 104.70(10) 3_665 2_655
O5 Nd2 O5 104.70(10) . 2_655
O5 Nd2 O5 177.32(15) 17_554 2_655
O5 Nd2 O5 177.31(15) 3_665 16_544
O5 Nd2 O5 73.12(16) . 16_544
O5 Nd2 O5 104.71(10) 17_554 16_544
O5 Nd2 O5 77.51(15) 2_655 16_544
O5 Nd2 O5 77.51(15) 3_665 18_654
O5 Nd2 O5 177.32(14) . 18_654
O5 Nd2 O5 104.71(10) 17_554 18_654
O5 Nd2 O5 73.12(16) 2_655 18_654
O5 Nd2 O5 104.71(10) 16_544 18_654
O5 Nd2 N1 66.10(8) 3_665 .
O5 Nd2 N1 66.10(8) . .
O5 Nd2 N1 113.89(8) 17_554 .
O5 Nd2 N1 66.10(8) 2_655 .
O5 Nd2 N1 113.90(8) 16_544 .
O5 Nd2 N1 113.90(8) 18_654 .
O5 Nd2 N1 113.90(8) 3_665 16_544
O5 Nd2 N1 113.90(8) . 16_544
O5 Nd2 N1 66.10(8) 17_554 16_544
O5 Nd2 N1 113.90(8) 2_655 16_544
O5 Nd2 N1 66.11(8) 16_544 16_544
O5 Nd2 N1 66.11(8) 18_654 16_544
N1 Nd2 N1 180.0 . 16_544
O5 Nd2 Mn1 88.66(7) 3_665 .
O5 Nd2 Mn1 38.76(7) . .
O5 Nd2 Mn1 38.75(7) 17_554 .
O5 Nd2 Mn1 143.44(8) 2_655 .
O5 Nd2 Mn1 88.66(7) 16_544 .
O5 Nd2 Mn1 143.44(8) 18_654 .
N1 Nd2 Mn1 90.0 . .
N1 Nd2 Mn1 90.0 16_544 .
O5 Nd2 Mn1 38.76(7) 3_665 3_665
O5 Nd2 Mn1 143.44(8) . 3_665
O5 Nd2 Mn1 88.66(7) 17_554 3_665
O5 Nd2 Mn1 88.66(7) 2_655 3_665
O5 Nd2 Mn1 143.44(8) 16_544 3_665
O5 Nd2 Mn1 38.75(7) 18_654 3_665
N1 Nd2 Mn1 90.0 . 3_665
N1 Nd2 Mn1 90.0 16_544 3_665
Mn1 Nd2 Mn1 120.0 . 3_665
O5 Nd2 Mn1 143.44(8) 3_665 2_655
O5 Nd2 Mn1 88.66(7) . 2_655
O5 Nd2 Mn1 143.44(8) 17_554 2_655
O5 Nd2 Mn1 38.76(7) 2_655 2_655
O5 Nd2 Mn1 38.76(7) 16_544 2_655
O5 Nd2 Mn1 88.66(7) 18_654 2_655
N1 Nd2 Mn1 90.0 . 2_655
N1 Nd2 Mn1 90.0 16_544 2_655
Mn1 Nd2 Mn1 120.0 . 2_655
Mn1 Nd2 Mn1 120.0 3_665 2_655
O5 Nd2 Nd1 36.56(8) 3_665 .
O5 Nd2 Nd1 91.34(7) . .
O5 Nd2 Nd1 36.56(8) 17_554 .
O5 Nd2 Nd1 141.24(7) 2_655 .
O5 Nd2 Nd1 141.24(7) 16_544 .
O5 Nd2 Nd1 91.34(7) 18_654 .
N1 Nd2 Nd1 90.0 . .
N1 Nd2 Nd1 90.0 16_544 .
Mn1 Nd2 Nd1 60.0 . .
Mn1 Nd2 Nd1 60.0 3_665 .
Mn1 Nd2 Nd1 180.0 2_655 .
C3 O1 Nd1 99.5(3) . .
C3 O2 Mn1 153.1(4) . .
C3 O2 Nd1 88.8(3) . .
Mn1 O2 Nd1 101.26(12) . .
C8 O3 Nd1 143.8(3) . .
C8 O4 Mn1 130.6(4) . 3_665
C1 O5 Mn1 109.9(3) . .
C1 O5 Nd2 122.4(3) . .
Mn1 O5 Nd2 99.74(12) . .
C1 O5 Nd1 110.4(3) . 2_655
Mn1 O5 Nd1 105.60(13) . 2_655
Nd2 O5 Nd1 107.22(13) . 2_655
O5 C1 C2 111.3(4) . .
O5 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
O5 C1 H1C 109.4 . .
C2 C1 H1C 109.4 . .
H1B C1 H1C 108.0 . .
N1 C2 C1 113.0(4) . .
N1 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
N1 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
O1 C3 O2 119.3(5) . .
O1 C3 C4 120.4(5) . .
O2 C3 C4 120.3(5) . .
O1 C3 Nd1 55.8(3) . .
O2 C3 Nd1 65.6(3) . .
C4 C3 Nd1 166.6(4) . .
C3 C4 C7' 111.1(9) . .
C3 C4 C7 107.1(5) . .
C7' C4 C7 27.2(8) . .
C3 C4 C6' 113.1(9) . .
C7' C4 C6' 109.66(15) . .
C7 C4 C6' 131.6(9) . .
C3 C4 C5 112.3(5) . .
C7' C4 C5 127.1(10) . .
C7 C4 C5 109.66(15) . .
C6' C4 C5 79.1(8) . .
C3 C4 C5' 103.6(9) . .
C7' C4 C5' 109.56(15) . .
C7 C4 C5' 85.2(8) . .
C6' C4 C5' 109.61(15) . .
C5 C4 C5' 30.9(8) . .
C3 C4 C6 108.8(5) . .
C7' C4 C6 83.1(8) . .
C7 C4 C6 109.47(15) . .
C6' C4 C6 32.1(8) . .
C5 C4 C6 109.51(15) . .
C5' C4 C6 137.9(9) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C5' H5'A 109.5 . .
C4 C5' H5'B 109.5 . .
H5'A C5' H5'B 109.5 . .
C4 C5' H5'C 109.5 . .
H5'A C5' H5'C 109.5 . .
H5'B C5' H5'C 109.5 . .
C4 C6' H6'A 109.5 . .
C4 C6' H6'B 109.5 . .
H6'A C6' H6'B 109.5 . .
C4 C6' H6'C 109.5 . .
H6'A C6' H6'C 109.5 . .
H6'B C6' H6'C 109.5 . .
C4 C7' H7'A 109.5 . .
C4 C7' H7'B 109.5 . .
H7'A C7' H7'B 109.5 . .
C4 C7' H7'C 109.5 . .
H7'A C7' H7'C 109.5 . .
H7'B C7' H7'C 109.5 . .
O4 C8 O3 125.3(5) . .
O4 C8 C9 117.5(5) . .
O3 C8 C9 117.2(5) . .
C11 C9 C12' 125.6(8) . .
C11 C9 C11' 44.0(6) . .
C12' C9 C11' 109.60(15) . .
C11 C9 C10' 65.5(6) . .
C12' C9 C10' 109.59(15) . .
C11' C9 C10' 109.45(15) . .
C11 C9 C10 109.62(15) . .
C12' C9 C10 65.8(6) . .
C11' C9 C10 146.7(7) . .
C10' C9 C10 49.7(6) . .
C11 C9 C12 109.59(15) . .
C12' C9 C12 43.6(6) . .
C11' C9 C12 72.9(6) . .
C10' C9 C12 146.0(7) . .
C10 C9 C12 109.43(15) . .
C11 C9 C8 115.6(6) . .
C12' C9 C8 117.5(7) . .
C11' C9 C8 104.9(7) . .
C10' C9 C8 105.5(6) . .
C10 C9 C8 106.0(6) . .
C12 C9 C8 106.4(7) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C10' H10D 109.5 . .
C9 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C9 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
C9 C11' H11D 109.5 . .
C9 C11' H11E 109.5 . .
H11D C11' H11E 109.5 . .
C9 C11' H11F 109.5 . .
H11D C11' H11F 109.5 . .
H11E C11' H11F 109.5 . .
C9 C12' H12D 109.5 . .
C9 C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C9 C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.465(6) 3_665
N1 C2 1.465(6) .
N1 C2 1.465(6) 2_655
N1 Nd2 2.709(6) .
Mn1 O4 2.107(4) 2_655
Mn1 O4 2.107(4) 18_654
Mn1 O2 2.225(3) .
Mn1 O2 2.225(3) 17_554
Mn1 O5 2.309(3) .
Mn1 O5 2.309(3) 17_554
Mn1 Nd2 3.6351(11) .
Nd1 O3 2.414(4) .
Nd1 O3 2.414(4) 18_654
Nd1 O5 2.464(3) 3_665
Nd1 O5 2.463(3) 17_554
Nd1 O1 2.467(4) .
Nd1 O1 2.467(4) 18_654
Nd1 O6 2.676(10) .
Nd1 O2 2.680(3) .
Nd1 O2 2.680(3) 18_654
Nd1 C3 2.943(6) .
Nd1 C3 2.943(6) 18_654
Nd1 Nd2 3.9505(4) .
Nd2 O5 2.444(3) 3_665
Nd2 O5 2.444(3) .
Nd2 O5 2.444(3) 17_554
Nd2 O5 2.444(3) 2_655
Nd2 O5 2.444(3) 16_544
Nd2 O5 2.444(3) 18_654
Nd2 N1 2.709(6) 16_544
Nd2 Mn1 3.6351(11) 3_665
Nd2 Mn1 3.6351(11) 2_655
O1 C3 1.248(7) .
O2 C3 1.275(6) .
O3 C8 1.250(7) .
O4 C8 1.245(7) .
O4 Mn1 2.107(4) 3_665
O5 C1 1.445(7) .
O5 Nd1 2.464(3) 2_655
C1 C2 1.494(8) .
C1 H1B 0.9700 .
C1 H1C 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.518(7) .
C4 C7' 1.5298(10) .
C4 C7 1.5299(10) .
C4 C6' 1.5296(10) .
C4 C5 1.5297(10) .
C4 C5' 1.5301(10) .
C4 C6 1.5307(10) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C5' H5'A 0.9600 .
C5' H5'B 0.9600 .
C5' H5'C 0.9600 .
C6' H6'A 0.9600 .
C6' H6'B 0.9600 .
C6' H6'C 0.9600 .
C7' H7'A 0.9600 .
C7' H7'B 0.9600 .
C7' H7'C 0.9600 .
C8 C9 1.538(7) .
C9 C11 1.5294(10) .
C9 C12' 1.5295(10) .
C9 C11' 1.5304(10) .
C9 C10' 1.5303(10) .
C9 C10 1.5302(10) .
C9 C12 1.5305(10) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C10' H10D 0.9600 .
C10' H10E 0.9600 .
C10' H10F 0.9600 .
C11' H11D 0.9600 .
C11' H11E 0.9600 .
C11' H11F 0.9600 .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 344.4 5.4
2 0.000 0.000 0.500 344.4 4.3
3 0.333 0.667 0.167 342.7 4.0
4 0.333 0.667 0.667 342.7 5.0
5 0.667 0.333 0.333 342.2 5.0
6 0.667 0.333 0.833 342.3 4.0
