#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:50:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180237 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/23/7112312.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_7112312
loop_
_publ_author_name
'Dang, Dong-Bin'
'An, Bing'
'Bai, Yan'
'Zheng, Guang-Shui'
'Niu, Jing-Yang'
_publ_section_title
;
 Three-dimensional homochiral manganese-lanthanide frameworks based on
 chiral camphorates with multi-coordination modes.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2243
_journal_page_last               2245
_journal_paper_doi               10.1039/c3cc37680j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C40 H51 Mn N2 Nd O12'
_chemical_formula_weight         951.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.590(4)
_cell_length_b                   13.054(4)
_cell_length_c                   24.189(8)
_cell_measurement_temperature    296(2)
_cell_volume                     3975(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21282
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  0.8117
_exptl_absorpt_correction_T_min  0.6164
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.037(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7401
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0356
_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)+(0.0321P)²+0.9457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                6586
_reflns_number_total             7401
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108917
_cod_data_source_file            c3cc37680j.txt
_cod_data_source_block           ddb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7112312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Nd1 Nd 0.258729(19) 0.603625(18) 0.150059(10) 0.02333(8) Uani 1 1 d .
Mn1 Mn 0.37776(7) 0.48223(6) 0.02339(4) 0.0311(2) Uani 1 1 d .
O1 O -0.1029(4) 0.9944(4) 0.32416(18) 0.0651(15) Uani 1 1 d .
O2 O -0.2056(4) 1.0342(5) 0.25720(18) 0.0821(19) Uani 1 1 d .
O3 O 0.2257(4) 0.7622(4) 0.1998(2) 0.0821(15) Uani 1 1 d U
O4 O 0.1186(4) 0.7325(4) 0.1361(2) 0.0731(16) Uani 1 1 d .
O5 O 0.7077(3) 0.9530(3) -0.05970(14) 0.0316(9) Uani 1 1 d .
O6 O 0.7290(3) 1.0162(3) 0.02260(15) 0.0467(10) Uani 1 1 d .
O7 O 0.4132(3) 0.6361(3) 0.00519(17) 0.0415(10) Uani 1 1 d .
O8 O 0.3888(3) 0.6805(3) 0.09178(16) 0.0418(10) Uani 1 1 d .
O9 O 0.3504(3) 0.3420(3) 0.07019(15) 0.0386(10) Uani 1 1 d .
O10 O 0.3604(3) 0.4501(3) 0.13861(18) 0.0456(11) Uani 1 1 d .
O11 O 0.6255(4) 0.0765(3) 0.20135(16) 0.0574(13) Uani 1 1 d .
H11A H 0.6818 0.0607 0.2162 0.086 Uiso 1 1 calc R
O12 O 0.5889(3) 0.1284(3) 0.28628(15) 0.0372(10) Uani 1 1 d .
C1 C -0.1164(5) 1.0068(4) 0.2742(2) 0.0401(14) Uani 1 1 d .
C2 C -0.0272(5) 0.9944(5) 0.2331(3) 0.0463(16) Uani 1 1 d .
H2A H -0.0389 1.0446 0.2036 0.056 Uiso 1 1 calc R
C3 C 0.0825(6) 1.0161(7) 0.2579(4) 0.092(3) Uani 1 1 d U
H3A H 0.1006 1.0879 0.2536 0.111 Uiso 1 1 calc R
H3B H 0.0832 0.9995 0.2970 0.111 Uiso 1 1 calc R
C4 C 0.1589(6) 0.9514(6) 0.2278(4) 0.076(3) Uani 1 1 d .
H4A H 0.1918 0.9030 0.2529 0.091 Uiso 1 1 calc R
H4B H 0.2142 0.9936 0.2117 0.091 Uiso 1 1 calc R
C5 C 0.0996(4) 0.8937(5) 0.1821(2) 0.0407(13) Uani 1 1 d .
C6 C -0.0163(4) 0.8878(5) 0.2054(2) 0.0335(12) Uani 1 1 d .
C7 C 0.1483(6) 0.7879(6) 0.1731(3) 0.0725(16) Uani 1 1 d U
C8 C 0.1082(7) 0.9515(5) 0.1277(3) 0.087(3) Uani 1 1 d .
H8A H 0.1809 0.9520 0.1157 0.131 Uiso 1 1 calc R
H8B H 0.0841 1.0206 0.1328 0.131 Uiso 1 1 calc R
H8C H 0.0651 0.9183 0.1003 0.131 Uiso 1 1 calc R
C9 C -0.1005(6) 0.8727(7) 0.1613(3) 0.080(3) Uani 1 1 d .
H9A H -0.0931 0.8058 0.1453 0.119 Uiso 1 1 calc R
H9B H -0.0922 0.9238 0.1331 0.119 Uiso 1 1 calc R
H9C H -0.1697 0.8790 0.1777 0.119 Uiso 1 1 calc R
C10 C -0.0276(6) 0.8024(5) 0.2461(3) 0.067(2) Uani 1 1 d .
H10A H -0.0216 0.7380 0.2272 0.101 Uiso 1 1 calc R
H10B H -0.0958 0.8068 0.2637 0.101 Uiso 1 1 calc R
H10C H 0.0273 0.8076 0.2735 0.101 Uiso 1 1 calc R
C11 C 0.6717(4) 0.9727(4) -0.0126(2) 0.0296(12) Uani 1 1 d .
C12 C 0.5600(4) 0.9430(4) 0.0025(2) 0.0335(13) Uani 1 1 d .
H12A H 0.5320 0.9975 0.0263 0.040 Uiso 1 1 calc R
C13 C 0.4838(5) 0.9316(5) -0.0454(3) 0.0532(18) Uani 1 1 d .
H13A H 0.5226 0.9221 -0.0797 0.064 Uiso 1 1 calc R
H13B H 0.4398 0.9923 -0.0489 0.064 Uiso 1 1 calc R
C14 C 0.4151(5) 0.8381(5) -0.0334(2) 0.0416(15) Uani 1 1 d .
H14A H 0.4369 0.7805 -0.0560 0.050 Uiso 1 1 calc R
H14B H 0.3409 0.8528 -0.0408 0.050 Uiso 1 1 calc R
C15 C 0.4319(4) 0.8146(4) 0.0280(2) 0.0294(12) Uani 1 1 d .
C16 C 0.5520(4) 0.8418(4) 0.0358(2) 0.0292(12) Uani 1 1 d .
C17 C 0.4095(4) 0.7017(4) 0.0431(2) 0.0326(13) Uani 1 1 d .
C18 C 0.3588(5) 0.8824(5) 0.0627(3) 0.0501(17) Uani 1 1 d .
H18A H 0.2862 0.8630 0.0565 0.075 Uiso 1 1 calc R
H18B H 0.3685 0.9528 0.0524 0.075 Uiso 1 1 calc R
H18C H 0.3757 0.8741 0.1012 0.075 Uiso 1 1 calc R
C19 C 0.6247(4) 0.7614(4) 0.0099(2) 0.0414(15) Uani 1 1 d .
H19A H 0.6975 0.7807 0.0157 0.062 Uiso 1 1 calc R
H19B H 0.6107 0.7571 -0.0291 0.062 Uiso 1 1 calc R
H19C H 0.6117 0.6961 0.0268 0.062 Uiso 1 1 calc R
C20 C 0.5843(5) 0.8551(5) 0.0967(2) 0.0516(17) Uani 1 1 d .
H20A H 0.6585 0.8718 0.0988 0.077 Uiso 1 1 calc R
H20B H 0.5713 0.7925 0.1164 0.077 Uiso 1 1 calc R
H20C H 0.5434 0.9094 0.1129 0.077 Uiso 1 1 calc R
C21 C 0.3549(4) 0.3600(4) 0.1199(2) 0.0307(13) Uani 1 1 d .
C22 C 0.3562(4) 0.2726(4) 0.1616(2) 0.0328(13) Uani 1 1 d .
H22A H 0.2990 0.2860 0.1881 0.039 Uiso 1 1 calc R
C23 C 0.3354(6) 0.1683(5) 0.1370(3) 0.065(2) Uani 1 1 d .
H23A H 0.3472 0.1690 0.0974 0.079 Uiso 1 1 calc R
H23B H 0.2629 0.1467 0.1441 0.079 Uiso 1 1 calc R
C24 C 0.4162(5) 0.0960(5) 0.1664(3) 0.0543(17) Uani 1 1 d .
H24A H 0.3817 0.0327 0.1772 0.065 Uiso 1 1 calc R
H24B H 0.4745 0.0796 0.1417 0.065 Uiso 1 1 calc R
C25 C 0.4575(5) 0.1529(4) 0.2174(2) 0.0370(14) Uani 1 1 d .
C26 C 0.4617(5) 0.2651(5) 0.1956(3) 0.0492(17) Uani 1 1 d .
C27 C 0.5629(5) 0.1179(4) 0.2377(2) 0.0346(13) Uani 1 1 d .
C28 C 0.3737(5) 0.1423(6) 0.2644(3) 0.066(2) Uani 1 1 d .
H28A H 0.3717 0.0726 0.2770 0.099 Uiso 1 1 calc R
H28B H 0.3050 0.1614 0.2506 0.099 Uiso 1 1 calc R
H28C H 0.3926 0.1865 0.2946 0.099 Uiso 1 1 calc R
C29 C 0.4620(8) 0.3441(6) 0.2433(3) 0.090(3) Uani 1 1 d .
H29A H 0.5271 0.3384 0.2637 0.135 Uiso 1 1 calc R
H29B H 0.4030 0.3311 0.2674 0.135 Uiso 1 1 calc R
H29C H 0.4560 0.4120 0.2283 0.135 Uiso 1 1 calc R
C30 C 0.5571(5) 0.2829(6) 0.1607(3) 0.072(3) Uani 1 1 d .
H30A H 0.6199 0.2778 0.1831 0.109 Uiso 1 1 calc R
H30B H 0.5534 0.3500 0.1446 0.109 Uiso 1 1 calc R
H30C H 0.5598 0.2325 0.1319 0.109 Uiso 1 1 calc R
N1 N 0.4486(5) 0.3814(4) -0.0414(3) 0.0611(17) Uani 1 1 d .
N2 N 0.5512(4) 0.4612(4) 0.0441(3) 0.0558(16) Uani 1 1 d .
C31 C 0.3931(8) 0.3441(6) -0.0840(3) 0.076(3) Uani 1 1 d .
H31A H 0.3272 0.3730 -0.0916 0.092 Uiso 1 1 calc R
C32 C 0.4277(9) 0.2659(7) -0.1169(4) 0.096(3) Uani 1 1 d U
H32A H 0.3890 0.2439 -0.1474 0.116 Uiso 1 1 calc R
C33 C 0.5197(10) 0.2229(8) -0.1029(5) 0.102(3) Uani 1 1 d U
H33A H 0.5426 0.1668 -0.1234 0.122 Uiso 1 1 calc R
C34 C 0.5811(8) 0.2548(7) -0.0616(4) 0.095(3) Uani 1 1 d U
H34A H 0.6453 0.2227 -0.0537 0.114 Uiso 1 1 calc R
C35 C 0.5446(8) 0.3413(5) -0.0293(4) 0.077(3) Uani 1 1 d .
C36 C 0.6024(5) 0.3896(7) 0.0153(4) 0.072(2) Uani 1 1 d .
C37 C 0.7081(7) 0.3649(8) 0.0269(5) 0.099(3) Uani 1 1 d U
H37A H 0.7445 0.3152 0.0069 0.119 Uiso 1 1 calc R
C38 C 0.7543(7) 0.4166(8) 0.0683(5) 0.102(3) Uani 1 1 d U
H38A H 0.8242 0.4003 0.0770 0.123 Uiso 1 1 calc R
C39 C 0.7057(7) 0.4919(7) 0.0987(4) 0.091(3) Uani 1 1 d U
H39A H 0.7400 0.5270 0.1270 0.110 Uiso 1 1 calc R
C40 C 0.6011(6) 0.5113(6) 0.0838(4) 0.072(2) Uani 1 1 d .
H40A H 0.5642 0.5621 0.1027 0.086 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'
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
O8 Nd1 O10 85.23(14) . .
O8 Nd1 O5 76.95(12) . 4_465
O10 Nd1 O5 77.26(13) . 4_465
O8 Nd1 O3 92.97(18) . .
O10 Nd1 O3 149.51(15) . .
O5 Nd1 O3 131.99(14) 4_465 .
O8 Nd1 O4 97.09(17) . .
O10 Nd1 O4 159.99(15) . .
O5 Nd1 O4 83.88(14) 4_465 .
O3 Nd1 O4 50.45(15) . .
O8 Nd1 O12 77.35(13) . 3_655
O10 Nd1 O12 76.55(13) . 3_655
O5 Nd1 O12 144.48(12) 4_465 3_655
O3 Nd1 O12 73.38(15) . 3_655
O4 Nd1 O12 123.40(14) . 3_655
O8 Nd1 O1 157.77(14) . 3_545
O10 Nd1 O1 88.33(16) . 3_545
O5 Nd1 O1 80.88(13) 4_465 3_545
O3 Nd1 O1 103.2(2) . 3_545
O4 Nd1 O1 82.06(19) . 3_545
O12 Nd1 O1 121.69(14) 3_655 3_545
O8 Nd1 O2 149.77(13) . 3_545
O10 Nd1 O2 86.76(19) . 3_545
O5 Nd1 O2 129.26(14) 4_465 3_545
O3 Nd1 O2 79.6(2) . 3_545
O4 Nd1 O2 100.3(2) . 3_545
O12 Nd1 O2 72.44(13) 3_655 3_545
O1 Nd1 O2 50.44(14) 3_545 3_545
O8 Nd1 C7 95.5(2) . .
O10 Nd1 C7 174.67(18) . .
O5 Nd1 C7 108.05(17) 4_465 .
O3 Nd1 C7 25.27(18) . .
O4 Nd1 C7 25.18(17) . .
O12 Nd1 C7 98.44(17) 3_655 .
O1 Nd1 C7 92.9(2) 3_545 .
O2 Nd1 C7 90.0(2) 3_545 .
O8 Nd1 C1 175.36(16) . 3_545
O10 Nd1 C1 92.23(16) . 3_545
O5 Nd1 C1 106.31(15) 4_465 3_545
O3 Nd1 C1 87.24(19) . 3_545
O4 Nd1 C1 86.63(18) . 3_545
O12 Nd1 C1 98.29(15) 3_655 3_545
O1 Nd1 C1 25.48(15) 3_545 3_545
O2 Nd1 C1 25.86(15) 3_545 3_545
C7 Nd1 C1 86.7(2) . 3_545
O7 Mn1 O6 93.84(16) . 4_465
O7 Mn1 O9 160.71(16) . .
O6 Mn1 O9 97.89(15) 4_465 .
O7 Mn1 N1 109.32(18) . .
O6 Mn1 N1 89.4(2) 4_465 .
O9 Mn1 N1 86.15(17) . .
O7 Mn1 N2 87.55(18) . .
O6 Mn1 N2 161.1(2) 4_465 .
O9 Mn1 N2 86.30(17) . .
N1 Mn1 N2 72.4(3) . .
O7 Mn1 O5 86.07(14) . 4_465
O6 Mn1 O5 55.37(13) 4_465 4_465
O9 Mn1 O5 88.05(14) . 4_465
N1 Mn1 O5 143.1(2) . 4_465
N2 Mn1 O5 143.48(19) . 4_465
C1 O1 Nd1 93.6(3) . 3
C1 O2 Nd1 92.8(4) . 3
C7 O3 Nd1 96.2(4) . .
C7 O4 Nd1 94.9(4) . .
C11 O5 Nd1 172.0(3) . 4_565
C11 O5 Mn1 85.4(3) . 4_565
Nd1 O5 Mn1 101.43(12) 4_565 4_565
C11 O6 Mn1 98.8(3) . 4_565
C17 O7 Mn1 119.4(4) . .
C17 O8 Nd1 143.3(4) . .
C21 O9 Mn1 109.9(3) . .
C21 O10 Nd1 142.4(4) . .
C27 O11 H11A 109.5 . .
C27 O12 Nd1 141.8(4) . 3_645
O1 C1 O2 119.0(6) . .
O1 C1 C2 122.0(6) . .
O2 C1 C2 119.0(5) . .
O1 C1 Nd1 61.0(3) . 3
O2 C1 Nd1 61.3(3) . 3
C2 C1 Nd1 159.5(4) . 3
C1 C2 C3 113.2(6) . .
C1 C2 C6 116.5(5) . .
C3 C2 C6 104.8(5) . .
C1 C2 H2A 107.3 . .
C3 C2 H2A 107.3 . .
C6 C2 H2A 107.3 . .
C4 C3 C2 106.8(6) . .
C4 C3 H3A 110.4 . .
C2 C3 H3A 110.4 . .
C4 C3 H3B 110.4 . .
C2 C3 H3B 110.4 . .
H3A C3 H3B 108.6 . .
C3 C4 C5 108.7(6) . .
C3 C4 H4A 109.9 . .
C5 C4 H4A 109.9 . .
C3 C4 H4B 109.9 . .
C5 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
C8 C5 C7 107.3(5) . .
C8 C5 C4 110.2(6) . .
C7 C5 C4 110.6(6) . .
C8 C5 C6 113.8(5) . .
C7 C5 C6 112.4(6) . .
C4 C5 C6 102.6(5) . .
C10 C6 C9 107.4(6) . .
C10 C6 C2 112.1(5) . .
C9 C6 C2 111.0(5) . .
C10 C6 C5 111.3(5) . .
C9 C6 C5 113.8(5) . .
C2 C6 C5 101.2(5) . .
O4 C7 O3 118.4(6) . .
O4 C7 C5 121.5(6) . .
O3 C7 C5 119.7(6) . .
O4 C7 Nd1 59.9(3) . .
O3 C7 Nd1 58.5(3) . .
C5 C7 Nd1 173.3(6) . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 109.5 . .
C6 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O6 C11 O5 120.2(5) . .
O6 C11 C12 119.4(5) . .
O5 C11 C12 120.4(5) . .
C11 C12 C13 115.6(5) . .
C11 C12 C16 114.0(4) . .
C13 C12 C16 105.8(5) . .
C11 C12 H12A 107.0 . .
C13 C12 H12A 107.0 . .
C16 C12 H12A 107.0 . .
C12 C13 C14 107.0(5) . .
C12 C13 H13A 110.3 . .
C14 C13 H13A 110.3 . .
C12 C13 H13B 110.3 . .
C14 C13 H13B 110.3 . .
H13A C13 H13B 108.6 . .
C13 C14 C15 105.5(5) . .
C13 C14 H14A 110.6 . .
C15 C14 H14A 110.6 . .
C13 C14 H14B 110.6 . .
C15 C14 H14B 110.6 . .
H14A C14 H14B 108.8 . .
C18 C15 C14 109.5(5) . .
C18 C15 C17 108.2(4) . .
C14 C15 C17 113.3(5) . .
C18 C15 C16 112.6(5) . .
C14 C15 C16 101.8(4) . .
C17 C15 C16 111.4(4) . .
C19 C16 C20 108.2(5) . .
C19 C16 C12 109.5(4) . .
C20 C16 C12 112.5(5) . .
C19 C16 C15 112.0(4) . .
C20 C16 C15 113.4(4) . .
C12 C16 C15 101.2(4) . .
O8 C17 O7 123.4(5) . .
O8 C17 C15 118.5(5) . .
O7 C17 C15 118.1(5) . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O9 C21 O10 122.2(5) . .
O9 C21 C22 120.4(5) . .
O10 C21 C22 117.4(5) . .
C23 C22 C21 114.3(5) . .
C23 C22 C26 107.4(5) . .
C21 C22 C26 113.8(4) . .
C23 C22 H22A 106.9 . .
C21 C22 H22A 106.9 . .
C26 C22 H22A 106.9 . .
C22 C23 C24 104.6(5) . .
C22 C23 H23A 110.8 . .
C24 C23 H23A 110.8 . .
C22 C23 H23B 110.8 . .
C24 C23 H23B 110.8 . .
H23A C23 H23B 108.9 . .
C25 C24 C23 107.2(5) . .
C25 C24 H24A 110.3 . .
C23 C24 H24A 110.3 . .
C25 C24 H24B 110.3 . .
C23 C24 H24B 110.3 . .
H24A C24 H24B 108.5 . .
C27 C25 C24 114.8(5) . .
C27 C25 C26 111.7(5) . .
C24 C25 C26 101.3(5) . .
C27 C25 C28 109.7(5) . .
C24 C25 C28 108.4(5) . .
C26 C25 C28 110.7(5) . .
C30 C26 C29 108.5(6) . .
C30 C26 C25 111.5(6) . .
C29 C26 C25 112.0(6) . .
C30 C26 C22 112.2(5) . .
C29 C26 C22 110.6(6) . .
C25 C26 C22 101.9(5) . .
O12 C27 O11 122.2(5) . .
O12 C27 C25 121.3(5) . .
O11 C27 C25 116.6(5) . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C26 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C31 N1 C35 119.6(7) . .
C31 N1 Mn1 123.2(5) . .
C35 N1 Mn1 115.7(6) . .
C40 N2 C36 119.8(7) . .
C40 N2 Mn1 124.1(5) . .
C36 N2 Mn1 116.0(6) . .
N1 C31 C32 123.7(10) . .
N1 C31 H31A 118.2 . .
C32 C31 H31A 118.2 . .
C33 C32 C31 116.4(11) . .
C33 C32 H32A 121.8 . .
C31 C32 H32A 121.8 . .
C34 C33 C32 124.3(10) . .
C34 C33 H33A 117.8 . .
C32 C33 H33A 117.8 . .
C33 C34 C35 117.7(10) . .
C33 C34 H34A 121.2 . .
C35 C34 H34A 121.2 . .
N1 C35 C36 116.4(7) . .
N1 C35 C34 118.0(10) . .
C36 C35 C34 125.6(9) . .
N2 C36 C37 121.2(10) . .
N2 C36 C35 116.8(7) . .
C37 C36 C35 121.9(9) . .
C38 C37 C36 116.5(10) . .
C38 C37 H37A 121.7 . .
C36 C37 H37A 121.7 . .
C37 C38 C39 124.6(9) . .
C37 C38 H38A 117.7 . .
C39 C38 H38A 117.7 . .
C38 C39 C40 114.4(9) . .
C38 C39 H39A 122.8 . .
C40 C39 H39A 122.8 . .
N2 C40 C39 123.3(9) . .
N2 C40 H40A 118.3 . .
C39 C40 H40A 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O8 2.382(4) .
Nd1 O10 2.395(4) .
Nd1 O5 2.395(3) 4_465
Nd1 O3 2.431(4) .
Nd1 O4 2.461(4) .
Nd1 O12 2.481(4) 3_655
Nd1 O1 2.504(4) 3_545
Nd1 O2 2.510(4) 3_545
Nd1 C7 2.834(7) .
Nd1 C1 2.858(6) 3_545
Mn1 O7 2.104(4) .
Mn1 O6 2.179(4) 4_465
Mn1 O9 2.180(4) .
Mn1 N1 2.233(6) .
Mn1 N2 2.257(6) .
Mn1 O5 2.464(4) 4_465
O1 C1 1.232(7) .
O1 Nd1 2.504(4) 3
O2 C1 1.248(7) .
O2 Nd1 2.510(4) 3
O3 C7 1.217(8) .
O4 C7 1.210(8) .
O5 C11 1.254(6) .
O5 Nd1 2.395(3) 4_565
O5 Mn1 2.464(4) 4_565
O6 C11 1.251(6) .
O6 Mn1 2.179(4) 4_565
O7 C17 1.255(7) .
O8 C17 1.238(6) .
O9 C21 1.227(6) .
O10 C21 1.261(6) .
O11 C27 1.298(7) .
O11 H11A 0.8200 .
O12 C27 1.228(6) .
O12 Nd1 2.481(4) 3_645
C1 C2 1.507(8) .
C1 Nd1 2.858(6) 3
C2 C3 1.532(10) .
C2 C6 1.551(8) .
C2 H2A 0.9800 .
C3 C4 1.473(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.532(9) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C8 1.520(9) .
C5 C7 1.526(8) .
C5 C6 1.566(7) .
C6 C10 1.493(9) .
C6 C9 1.517(8) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.504(7) .
C12 C13 1.513(8) .
C12 C16 1.550(7) .
C12 H12A 0.9800 .
C13 C14 1.523(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.530(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C18 1.530(7) .
C15 C17 1.544(7) .
C15 C16 1.564(7) .
C16 C19 1.526(7) .
C16 C20 1.539(8) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
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 C22 1.524(7) .
C22 C23 1.509(8) .
C22 C26 1.565(8) .
C22 H22A 0.9800 .
C23 C24 1.560(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.532(8) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C27 1.486(8) .
C25 C26 1.558(8) .
C25 C28 1.558(9) .
C26 C30 1.486(9) .
C26 C29 1.546(10) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
N1 C31 1.335(10) .
N1 C35 1.350(10) .
N2 C40 1.322(9) .
N2 C36 1.332(10) .
C31 C32 1.365(11) .
C31 H31A 0.9300 .
C32 C33 1.331(14) .
C32 H32A 0.9300 .
C33 C34 1.330(13) .
C33 H33A 0.9300 .
C34 C35 1.448(11) .
C34 H34A 0.9300 .
C35 C36 1.446(12) .
C36 C37 1.397(11) .
C37 C38 1.342(13) .
C37 H37A 0.9300 .
C38 C39 1.372(12) .
C38 H38A 0.9300 .
C39 C40 1.390(11) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
