#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117279.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_4117279
loop_
_publ_author_name
'Yan-Zhen Zheng'
'Marco Evangelisti'
'Floriana Tuna'
'Richard E. P. Winpenny'
_publ_section_title
;
 Co-Ln Mixed-Metal Phosphonate Grids and Cages as Molecular Magnetic
 Refrigerants
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1057
_journal_page_last               1065
_journal_paper_doi               10.1021/ja208367k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C66 H116 Co4 N4 Nd2 O26 P2'
_chemical_formula_weight         1967.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 116.9110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.4188(10)
_cell_length_b                   17.1961(10)
_cell_length_c                   14.1214(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4638.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13199
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  0.6185
_exptl_absorpt_correction_T_min  0.4822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.545
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0499
_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)+(0.0737P)²+22.0584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                4179
_reflns_number_total             4720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_012.cif
_cod_data_source_block           condm
_cod_database_code               4117279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 0.371272(18) 0.5000 0.29601(3) 0.02715(15) Uani 1 2 d S
Co1 Co 0.5000 0.36181(6) 0.5000 0.0313(2) Uani 1 2 d S
Co2 Co 0.17050(6) 0.5000 0.08197(9) 0.0408(3) Uani 1 2 d S
P1 P 0.43606(9) 0.5000 0.55509(14) 0.0267(4) Uani 1 2 d S
O1 O 0.42058(17) 0.4297(2) 0.4794(3) 0.0305(8) Uani 1 1 d .
O2 O 0.4739(2) 0.2923(3) 0.3765(3) 0.0485(11) Uani 1 1 d .
O3 O 0.4003(2) 0.3742(2) 0.2574(3) 0.0442(10) Uani 1 1 d .
O4 O 0.2766(2) 0.4158(3) 0.2723(3) 0.0468(10) Uani 1 1 d .
O5 O 0.1683(2) 0.4051(3) 0.1536(4) 0.0571(12) Uani 1 1 d .
O6 O 0.3158(3) 0.5000 0.1041(4) 0.0480(15) Uani 1 2 d S
O7 O 0.2075(3) 0.5000 -0.0189(5) 0.0521(16) Uani 1 2 d S
O8 O 0.5087(3) 0.5000 0.6454(4) 0.0363(12) Uani 1 2 d S
N1 N 0.0707(3) 0.5000 -0.0356(6) 0.0423(15) Uani 1 2 d SU
C1 C 0.3765(4) 0.5000 0.6120(7) 0.0376(17) Uani 1 2 d SU
C2 C 0.3891(4) 0.5717(4) 0.6806(6) 0.0546(16) Uani 1 1 d U
H2A H 0.3574 0.5717 0.7116 0.082 Uiso 1 1 calc R
H2B H 0.3815 0.6174 0.6378 0.082 Uiso 1 1 calc R
H2C H 0.4365 0.5714 0.7360 0.082 Uiso 1 1 calc R
C3 C 0.3023(4) 0.5000 0.5190(9) 0.071(3) Uani 1 2 d SU
H3A H 0.2703 0.5000 0.5495 0.106 Uiso 1 2 d SR
H3B H 0.2946 0.5456 0.4758 0.106 Uiso 0.50 1 d PR
C4 C 0.4315(3) 0.3123(4) 0.2807(5) 0.0462(14) Uani 1 1 d U
C5 C 0.4189(4) 0.2566(5) 0.1884(6) 0.075(2) Uani 1 1 d U
C7 C 0.4381(7) 0.1749(7) 0.2306(10) 0.144(4) Uani 1 1 d U
H7A H 0.4287 0.1399 0.1728 0.216 Uiso 1 1 calc R
H7B H 0.4108 0.1600 0.2660 0.216 Uiso 1 1 calc R
H7C H 0.4869 0.1728 0.2799 0.216 Uiso 1 1 calc R
C8 C 0.4594(6) 0.2876(8) 0.1338(9) 0.121(3) Uani 1 1 d U
H8A H 0.4532 0.2539 0.0760 0.182 Uiso 1 1 calc R
H8B H 0.5081 0.2901 0.1834 0.182 Uiso 1 1 calc R
H8C H 0.4428 0.3387 0.1070 0.182 Uiso 1 1 calc R
C9 C 0.3439(4) 0.2555(5) 0.1083(6) 0.072(2) Uani 1 1 d U
H9A H 0.3374 0.2186 0.0536 0.108 Uiso 1 1 calc R
H9B H 0.3304 0.3063 0.0775 0.108 Uiso 1 1 calc R
H9C H 0.3156 0.2410 0.1421 0.108 Uiso 1 1 calc R
C6 C 0.2216(3) 0.3814(3) 0.2350(4) 0.0318(11) Uani 1 1 d U
C10 C 0.2134(4) 0.3074(4) 0.2856(5) 0.0488(14) Uani 1 1 d U
C12 C 0.2840(5) 0.2719(5) 0.3581(7) 0.083(2) Uani 1 1 d U
H12A H 0.3083 0.2589 0.3173 0.125 Uiso 1 1 calc R
H12B H 0.2771 0.2257 0.3905 0.125 Uiso 1 1 calc R
H12C H 0.3113 0.3086 0.4123 0.125 Uiso 1 1 calc R
C13 C 0.1688(5) 0.2517(4) 0.1959(7) 0.080(2) Uani 1 1 d U
H13A H 0.1937 0.2377 0.1564 0.120 Uiso 1 1 calc R
H13B H 0.1255 0.2766 0.1495 0.120 Uiso 1 1 calc R
H13C H 0.1591 0.2056 0.2255 0.120 Uiso 1 1 calc R
C14 C 0.1757(5) 0.3265(5) 0.3517(6) 0.069(2) Uani 1 1 d U
H14A H 0.2041 0.3610 0.4084 0.104 Uiso 1 1 calc R
H14B H 0.1674 0.2794 0.3808 0.104 Uiso 1 1 calc R
H14C H 0.1318 0.3511 0.3075 0.104 Uiso 1 1 calc R
C20 C 0.2716(4) 0.5000 0.0094(7) 0.0400(17) Uani 1 2 d SDU
C21 C 0.2898(4) 0.5000 -0.0840(7) 0.060(2) Uani 1 2 d SDU
C22 C 0.3662(6) 0.5276(6) -0.0420(11) 0.070(3) Uani 0.50 1 d PDU
H22A H 0.3781 0.5462 -0.0959 0.105 Uiso 0.50 1 calc PR
H22B H 0.4000 0.5462 0.0261 0.105 Uiso 0.50 1 calc PR
H22C H 0.3205 0.5462 -0.0562 0.105 Uiso 0.50 1 calc PR
C23 C 0.2787(7) 0.4199(6) -0.1329(9) 0.067(3) Uani 0.50 1 d PDU
H23A H 0.3018 0.4142 -0.1769 0.101 Uiso 0.50 1 calc PR
H23B H 0.2731 0.3698 -0.1078 0.101 Uiso 0.50 1 calc PR
H23C H 0.3062 0.4526 -0.0734 0.101 Uiso 0.50 1 calc PR
C24 C 0.2419(7) 0.5612(7) -0.1659(9) 0.068(3) Uani 0.50 1 d PDU
H24A H 0.2343 0.5531 -0.2376 0.101 Uiso 0.50 1 calc PR
H24B H 0.2063 0.5952 -0.1658 0.101 Uiso 0.50 1 calc PR
H24C H 0.2399 0.5122 -0.1348 0.101 Uiso 0.50 1 calc PR
C11 C 0.0201(5) 0.5000 -0.1099(7) 0.0474(19) Uani 1 2 d SU
C25 C -0.0491(5) 0.5000 -0.1984(9) 0.078(3) Uani 1 2 d SU
H25A H -0.0486 0.5000 -0.2661 0.117 Uiso 1 2 d SR
H25B H -0.0729 0.4544 -0.1924 0.117 Uiso 0.50 1 d PR
C1S C 0.4222(18) 0.065(2) 0.503(3) 0.48(2) Uiso 0.50 1 d PDU
C2S C 0.4295(16) 0.131(2) 0.456(3) 0.40(3) Uiso 0.50 1 d PDU
H2SA H 0.4571 0.1677 0.5098 0.596 Uiso 0.50 1 d PRD
H2SB H 0.4520 0.1193 0.4125 0.596 Uiso 0.50 1 d PRD
H2SC H 0.3838 0.1518 0.4132 0.596 Uiso 0.50 1 d PRD
N1S N 0.4174(19) 0.0000 0.546(3) 0.49(2) Uiso 1 2 d SDU
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'
Co Co 0.3494 0.9721 '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'
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'
P P 0.1023 0.0942 '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 O3 73.70(11) 5_666 6_565
O8 Nd1 O3 73.70(11) 5_666 .
O3 Nd1 O3 130.6(2) 6_565 .
O8 Nd1 O4 141.65(11) 5_666 .
O3 Nd1 O4 144.27(15) 6_565 .
O3 Nd1 O4 73.15(15) . .
O8 Nd1 O4 141.65(11) 5_666 6_565
O3 Nd1 O4 73.15(15) 6_565 6_565
O3 Nd1 O4 144.27(15) . 6_565
O4 Nd1 O4 74.6(2) . 6_565
O8 Nd1 O6 107.66(19) 5_666 .
O3 Nd1 O6 77.88(12) 6_565 .
O3 Nd1 O6 77.88(12) . .
O4 Nd1 O6 83.54(16) . .
O4 Nd1 O6 83.54(16) 6_565 .
O8 Nd1 O1 76.14(13) 5_666 6_565
O3 Nd1 O1 77.07(13) 6_565 6_565
O3 Nd1 O1 128.16(13) . 6_565
O4 Nd1 O1 110.88(13) . 6_565
O4 Nd1 O1 78.15(12) 6_565 6_565
O6 Nd1 O1 152.34(8) . 6_565
O8 Nd1 O1 76.14(13) 5_666 .
O3 Nd1 O1 128.16(13) 6_565 .
O3 Nd1 O1 77.07(13) . .
O4 Nd1 O1 78.15(12) . .
O4 Nd1 O1 110.88(13) 6_565 .
O6 Nd1 O1 152.34(8) . .
O1 Nd1 O1 55.19(16) 6_565 .
O8 Nd1 P1 76.14(13) 5_666 .
O3 Nd1 P1 103.51(10) 6_565 .
O3 Nd1 P1 103.51(10) . .
O4 Nd1 P1 93.44(11) . .
O4 Nd1 P1 93.44(11) 6_565 .
O6 Nd1 P1 176.20(15) . .
O1 Nd1 P1 27.65(8) 6_565 .
O1 Nd1 P1 27.65(8) . .
O1 Co1 O1 107.4(2) 2_656 .
O1 Co1 O2 111.65(16) 2_656 .
O1 Co1 O2 110.34(15) . .
O1 Co1 O2 110.34(15) 2_656 2_656
O1 Co1 O2 111.65(16) . 2_656
O2 Co1 O2 105.5(3) . 2_656
O7 Co2 O5 120.35(16) . .
O7 Co2 O5 120.35(16) . 6_565
O5 Co2 O5 115.3(3) . 6_565
O7 Co2 N1 91.7(3) . .
O5 Co2 N1 99.30(17) . .
O5 Co2 N1 99.30(17) 6_565 .
O8 P1 O1 113.76(18) . 6_565
O8 P1 O1 113.76(17) . .
O1 P1 O1 102.8(3) 6_565 .
O8 P1 C1 107.1(3) . .
O1 P1 C1 109.7(2) 6_565 .
O1 P1 C1 109.7(2) . .
O8 P1 Nd1 134.6(2) . .
O1 P1 Nd1 51.53(14) 6_565 .
O1 P1 Nd1 51.53(14) . .
C1 P1 Nd1 118.3(3) . .
P1 O1 Co1 117.4(2) . .
P1 O1 Nd1 100.82(18) . .
Co1 O1 Nd1 110.79(14) . .
C4 O2 Co1 123.2(4) . .
C4 O3 Nd1 154.0(4) . .
C6 O4 Nd1 163.4(4) . .
C6 O5 Co2 121.4(4) . .
C20 O6 Nd1 163.2(6) . .
C20 O7 Co2 121.8(5) . .
P1 O8 Nd1 149.3(3) . 5_666
C11 N1 Co2 169.9(8) . .
C2 C1 C2 109.0(7) . 6_565
C2 C1 C3 111.3(5) . .
C2 C1 C3 111.3(5) 6_565 .
C2 C1 P1 109.3(4) . .
C2 C1 P1 109.3(4) 6_565 .
C3 C1 P1 106.7(6) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 106.7 . .
C1 C3 H3B 110.8 . .
H3A C3 H3B 109.5 . .
O3 C4 O2 123.8(6) . .
O3 C4 C5 116.8(6) . .
O2 C4 C5 119.4(6) . .
C9 C5 C8 106.9(8) . .
C9 C5 C7 107.2(9) . .
C8 C5 C7 114.7(10) . .
C9 C5 C4 111.5(6) . .
C8 C5 C4 107.1(8) . .
C7 C5 C4 109.5(8) . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
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 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O4 C6 O5 122.8(5) . .
O4 C6 C10 120.4(5) . .
O5 C6 C10 116.8(5) . .
C6 C10 C12 111.4(6) . .
C6 C10 C14 108.4(5) . .
C12 C10 C14 108.5(6) . .
C6 C10 C13 107.4(5) . .
C12 C10 C13 111.4(7) . .
C14 C10 C13 109.6(6) . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O6 C20 O7 122.6(7) . .
O6 C20 C21 124.1(7) . .
O7 C20 C21 113.3(7) . .
C23 C21 C23 131.5(11) 6_565 .
C23 C21 C20 110.1(6) 6_565 .
C23 C21 C20 110.1(6) . .
C23 C21 C22 112.2(6) 6_565 6_565
C23 C21 C22 79.4(7) . 6_565
C20 C21 C22 107.9(6) . 6_565
C23 C21 C22 79.4(7) 6_565 .
C23 C21 C22 112.2(6) . .
C20 C21 C22 107.9(6) . .
C22 C21 C22 35.9(8) 6_565 .
C23 C21 C24 111.3(7) 6_565 6_565
C23 C21 C24 29.5(7) . 6_565
C20 C21 C24 107.5(6) . 6_565
C22 C21 C24 107.8(6) 6_565 6_565
C22 C21 C24 136.2(8) . 6_565
C23 C21 C24 29.5(7) 6_565 .
C23 C21 C24 111.3(7) . .
C20 C21 C24 107.5(6) . .
C22 C21 C24 136.2(8) 6_565 .
C22 C21 C24 107.8(6) . .
C24 C21 C24 85.1(9) 6_565 .
C22 C22 C21 72.1(4) 6_565 .
C22 C22 C23 117.6(4) 6_565 6_565
C21 C22 C23 49.6(4) . 6_565
C22 C22 H22A 109.5 6_565 .
C21 C22 H22A 114.4 . .
C23 C22 H22A 81.1 6_565 .
C22 C22 H22B 109.5 6_565 .
C21 C22 H22B 132.5 . .
C23 C22 H22B 124.8 6_565 .
H22A C22 H22B 109.5 . .
C22 C22 H22C 109.5 6_565 .
C21 C22 H22C 38.6 . .
C23 C22 H22C 28.7 6_565 .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C21 78.6(8) 6_565 .
C24 C23 C22 127.6(11) 6_565 6_565
C21 C23 C22 51.0(5) . 6_565
C24 C23 H23A 109.5 6_565 .
C21 C23 H23A 111.6 . .
C22 C23 H23A 81.3 6_565 .
C24 C23 H23B 109.5 6_565 .
C21 C23 H23B 132.1 . .
C22 C23 H23B 114.6 6_565 .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 6_565 .
C21 C23 H23C 32.7 . .
C22 C23 H23C 28.9 6_565 .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C23 C24 C21 72.0(6) 6_565 .
C23 C24 H24A 109.5 6_565 .
C21 C24 H24A 115.2 . .
C23 C24 H24B 109.5 6_565 .
C21 C24 H24B 131.8 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 6_565 .
C21 C24 H24C 38.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C11 C25 173.6(10) . .
C11 C25 H25A 113.2 . .
C11 C25 H25B 107.6 . .
H25A C25 H25B 109.5 . .
N1S C1S C2S 177(3) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 110.4 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 108.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C1S N1S C1S 119(4) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O8 2.317(5) 5_666
Nd1 O3 2.381(4) 6_565
Nd1 O3 2.381(4) .
Nd1 O4 2.389(4) .
Nd1 O4 2.389(4) 6_565
Nd1 O6 2.417(6) .
Nd1 O1 2.609(4) 6_565
Nd1 O1 2.609(4) .
Nd1 P1 3.2734(18) .
Co1 O1 1.973(3) 2_656
Co1 O1 1.973(3) .
Co1 O2 1.975(4) .
Co1 O2 1.975(4) 2_656
Co2 O7 1.919(6) .
Co2 O5 1.931(5) .
Co2 O5 1.931(5) 6_565
Co2 N1 2.028(7) .
P1 O8 1.501(5) .
P1 O1 1.547(4) 6_565
P1 O1 1.547(4) .
P1 C1 1.790(7) .
O2 C4 1.290(7) .
O3 C4 1.220(7) .
O4 C6 1.205(6) .
O5 C6 1.267(7) .
O6 C20 1.240(10) .
O7 C20 1.244(9) .
O8 Nd1 2.317(5) 5_666
N1 C11 1.117(10) .
C1 C2 1.515(8) .
C1 C2 1.515(8) 6_565
C1 C3 1.538(12) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C4 C5 1.540(9) .
C5 C9 1.488(10) .
C5 C8 1.494(14) .
C5 C7 1.508(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 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C6 C10 1.508(8) .
C10 C12 1.518(10) .
C10 C14 1.521(9) .
C10 C13 1.531(9) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C20 C21 1.535(12) .
C21 C23 1.510(10) 6_565
C21 C23 1.510(10) .
C21 C22 1.542(10) 6_565
C21 C22 1.542(10) .
C21 C24 1.557(10) 6_565
C21 C24 1.557(10) .
C22 C22 0.95(2) 6_565
C22 C23 1.949(18) 6_565
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 0.782(18) 6_565
C23 C22 1.949(18) 6_565
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C23 0.782(18) 6_565
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C11 C25 1.443(13) .
C25 H25A 0.9601 .
C25 H25B 0.9601 .
C1S N1S 1.29(4) .
C1S C2S 1.36(4) .
C2S H2SA 0.9601 .
C2S H2SB 0.9602 .
C2S H2SC 0.9600 .
N1S C1S 1.29(4) 6
