#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117275.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_4117275
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            'C110 H176 Co8 N6 Nd2 O42 P4'
_chemical_formula_weight         3138.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.7980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5791(12)
_cell_length_b                   31.645(2)
_cell_length_c                   26.1091(19)
_cell_measurement_temperature    100(2)
_cell_volume                     13536.9(16)
_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      100(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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.7707
_exptl_absorpt_correction_T_min  0.4612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             6440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         11908
_refine_ls_number_restraints     1163
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0636P)²+156.6331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                9698
_reflns_number_total             11908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_008.cif
_cod_data_source_block           condm
_cod_original_cell_volume        13536.7(17)
_cod_database_code               4117275
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Nd1 Nd -0.10326(2) 0.067128(12) 0.696889(15) 0.02201(13) Uani 1 1 d U . .
Co1 Co -0.05120(7) 0.11613(3) 0.57857(4) 0.0276(3) Uani 1 1 d U . .
Co2 Co 0.10811(7) 0.16948(3) 0.62812(4) 0.0260(2) Uani 1 1 d U B .
Co3 Co 0.08237(6) 0.22675(3) 0.72631(4) 0.0252(2) Uani 1 1 d U . .
Co4 Co 0.23218(7) 0.14931(3) 0.73786(5) 0.0330(3) Uani 1 1 d U . .
P1 P 0.06770(12) 0.07108(6) 0.65519(7) 0.0237(4) Uani 1 1 d U . .
P2 P -0.08054(12) 0.17933(6) 0.66159(8) 0.0249(4) Uani 1 1 d U B .
O1 O 0.1210(3) 0.16747(15) 0.70907(18) 0.0227(10) Uani 1 1 d U . .
H1A H 0.0816 0.1463 0.7191 0.027 Uiso 1 1 calc R . .
O2 O 0.1156(3) 0.10420(15) 0.6321(2) 0.0283(11) Uani 1 1 d U . .
O3 O 0.0546(3) 0.07872(15) 0.71179(18) 0.0214(10) Uani 1 1 d U . .
O4 O -0.0206(3) 0.06704(15) 0.62500(18) 0.0252(10) Uani 1 1 d U . .
O5 O -0.0203(3) 0.16518(16) 0.62552(19) 0.0260(11) Uani 1 1 d U . .
O6 O -0.1132(3) 0.14068(16) 0.68563(19) 0.0268(11) Uani 1 1 d U . .
O7 O -0.0413(3) 0.21078(15) 0.70175(19) 0.0262(11) Uani 1 1 d U . .
O8 O -0.0058(4) 0.12534(18) 0.5158(2) 0.0390(14) Uani 1 1 d U . .
O9 O 0.0905(4) 0.17096(18) 0.5486(2) 0.0388(13) Uani 1 1 d U . .
O10 O 0.2301(4) 0.17833(18) 0.6218(2) 0.0385(13) Uani 1 1 d U . .
O11 O 0.3045(4) 0.1430(2) 0.6862(3) 0.0504(16) Uani 1 1 d U . .
O12 O 0.2877(4) 0.19354(19) 0.7812(3) 0.0497(16) Uani 1 1 d U . .
O13 O 0.2011(3) 0.24537(17) 0.7537(2) 0.0359(13) Uani 1 1 d U . .
O14 O 0.0578(4) 0.28959(16) 0.7332(2) 0.0363(13) Uani 1 1 d U . .
O15 O 0.1040(3) 0.23503(16) 0.6460(2) 0.0320(12) Uani 1 1 d U . .
O16 O 0.1497(5) 0.3017(2) 0.6519(3) 0.075(2) Uani 1 1 d U . .
H16A H 0.1251 0.3020 0.6778 0.112 Uiso 1 1 calc R B .
O17 O -0.1699(3) 0.11298(18) 0.5565(2) 0.0346(12) Uani 1 1 d U . .
O18 O -0.1996(3) 0.06954(17) 0.6182(2) 0.0329(12) Uani 1 1 d U . .
O19 O -0.0467(4) -0.00211(16) 0.7146(2) 0.0349(12) Uani 1 1 d U . .
O20 O -0.2188(3) 0.02414(17) 0.7187(2) 0.0339(12) Uani 1 1 d U . .
O21 O -0.2318(3) 0.09135(17) 0.7316(2) 0.0300(11) Uani 1 1 d U . .
C1 C 0.1170(5) 0.0205(2) 0.6520(3) 0.0307(17) Uani 1 1 d U . .
H1B H 0.1707 0.0211 0.6747 0.037 Uiso 1 1 calc R . .
H1C H 0.0834 -0.0016 0.6652 0.037 Uiso 1 1 calc R . .
C2 C 0.1295(6) 0.0094(3) 0.5973(3) 0.0425(18) Uani 1 1 d U . .
C3 C 0.1930(6) 0.0260(3) 0.5755(4) 0.049(2) Uani 1 1 d U . .
H3A H 0.2306 0.0445 0.5954 0.059 Uiso 1 1 calc R . .
C4 C 0.2034(8) 0.0162(3) 0.5252(4) 0.060(2) Uani 1 1 d U . .
H4A H 0.2474 0.0282 0.5109 0.072 Uiso 1 1 calc R . .
C5 C 0.1512(9) -0.0103(4) 0.4965(5) 0.080(3) Uani 1 1 d U . .
H5A H 0.1589 -0.0173 0.4622 0.095 Uiso 1 1 calc R . .
C6 C 0.0875(10) -0.0271(4) 0.5169(5) 0.094(3) Uani 1 1 d U . .
H6A H 0.0499 -0.0455 0.4968 0.112 Uiso 1 1 calc R . .
C7 C 0.0780(9) -0.0167(4) 0.5686(4) 0.079(3) Uani 1 1 d U . .
H7A H 0.0339 -0.0286 0.5830 0.094 Uiso 1 1 calc R . .
C8 C -0.1626(5) 0.2062(3) 0.6207(3) 0.0399(18) Uani 1 1 d U . .
H8A H -0.1919 0.1860 0.5955 0.048 Uiso 1 1 calc R A 1
H8B H -0.2018 0.2176 0.6422 0.048 Uiso 1 1 calc R A 1
C9 C -0.1264(11) 0.2437(4) 0.5906(6) 0.053(3) Uani 0.533(8) 1 d PGU B 1
C10 C -0.1121(10) 0.2376(4) 0.5400(6) 0.061(3) Uani 0.533(8) 1 d PGU B 1
H10A H -0.1257 0.2114 0.5231 0.073 Uiso 0.533(8) 1 calc PR B 1
C11 C -0.0779(10) 0.2698(5) 0.5142(5) 0.066(3) Uani 0.533(8) 1 d PGU B 1
H11A H -0.0681 0.2656 0.4797 0.079 Uiso 0.533(8) 1 calc PR B 1
C12 C -0.0579(10) 0.3081(4) 0.5390(6) 0.068(3) Uani 0.533(8) 1 d PGU B 1
H12A H -0.0345 0.3301 0.5213 0.082 Uiso 0.533(8) 1 calc PR B 1
C13 C -0.0723(10) 0.3143(4) 0.5895(6) 0.065(3) Uani 0.533(8) 1 d PGU B 1
H13A H -0.0587 0.3404 0.6064 0.078 Uiso 0.533(8) 1 calc PR B 1
C14 C -0.1065(12) 0.2820(5) 0.6153(5) 0.060(3) Uani 0.533(8) 1 d PGU B 1
H14A H -0.1163 0.2862 0.6499 0.072 Uiso 0.533(8) 1 calc PR B 1
C9' C -0.1340(13) 0.2353(6) 0.5848(6) 0.052(3) Uani 0.467(8) 1 d PGU B 2
C10' C -0.1448(11) 0.2237(5) 0.5328(7) 0.059(3) Uani 0.467(8) 1 d PGU B 2
H10B H -0.1720 0.1981 0.5220 0.070 Uiso 0.467(8) 1 calc PR B 2
C11' C -0.1157(12) 0.2496(5) 0.4968(5) 0.066(3) Uani 0.467(8) 1 d PGU B 2
H11B H -0.1231 0.2417 0.4612 0.079 Uiso 0.467(8) 1 calc PR B 2
C12' C -0.0758(11) 0.2871(5) 0.5126(6) 0.067(3) Uani 0.467(8) 1 d PGU B 2
H12B H -0.0560 0.3048 0.4879 0.081 Uiso 0.467(8) 1 calc PR B 2
C13' C -0.0651(11) 0.2987(5) 0.5646(7) 0.065(3) Uani 0.467(8) 1 d PGU B 2
H13B H -0.0378 0.3243 0.5754 0.078 Uiso 0.467(8) 1 calc PR B 2
C14' C -0.0942(13) 0.2728(6) 0.6007(5) 0.059(3) Uani 0.467(8) 1 d PGU B 2
H14B H -0.0868 0.2807 0.6362 0.071 Uiso 0.467(8) 1 calc PR B 2
C15 C 0.0551(5) 0.1501(2) 0.5128(3) 0.0401(17) Uani 1 1 d DU B .
C16 C 0.0799(5) 0.1527(2) 0.4590(3) 0.051(2) Uani 1 1 d DU . .
C17 C 0.1677(7) 0.1699(5) 0.4637(6) 0.065(5) Uani 0.533(8) 1 d PDU B 1
H17A H 0.2023 0.1555 0.4923 0.098 Uiso 0.533(8) 1 calc PR B 1
H17B H 0.1677 0.2003 0.4706 0.098 Uiso 0.533(8) 1 calc PR B 1
H17C H 0.1891 0.1647 0.4313 0.098 Uiso 0.533(8) 1 calc PR B 1
C18 C 0.0811(10) 0.1098(4) 0.4339(5) 0.042(4) Uani 0.533(8) 1 d PDU B 1
H18A H 0.1287 0.0939 0.4505 0.062 Uiso 0.533(8) 1 calc PR B 1
H18B H 0.0840 0.1132 0.3969 0.062 Uiso 0.533(8) 1 calc PR B 1
H18C H 0.0312 0.0944 0.4380 0.062 Uiso 0.533(8) 1 calc PR B 1
C19 C 0.0265(11) 0.1822(5) 0.4237(5) 0.072(5) Uani 0.533(8) 1 d PDU B 1
H19A H 0.0560 0.2086 0.4201 0.108 Uiso 0.533(8) 1 calc PR B 1
H19B H -0.0232 0.1883 0.4385 0.108 Uiso 0.533(8) 1 calc PR B 1
H19C H 0.0119 0.1691 0.3896 0.108 Uiso 0.533(8) 1 calc PR B 1
C17' C 0.1354(12) 0.1904(5) 0.4561(8) 0.083(6) Uani 0.467(8) 1 d PDU B 2
H17D H 0.1874 0.1855 0.4788 0.125 Uiso 0.467(8) 1 calc PR B 2
H17E H 0.1094 0.2158 0.4675 0.125 Uiso 0.467(8) 1 calc PR B 2
H17F H 0.1453 0.1941 0.4204 0.125 Uiso 0.467(8) 1 calc PR B 2
C18' C 0.1183(11) 0.1108(5) 0.4471(7) 0.049(5) Uani 0.467(8) 1 d PDU B 2
H18D H 0.1679 0.1060 0.4721 0.073 Uiso 0.467(8) 1 calc PR B 2
H18E H 0.1322 0.1115 0.4120 0.073 Uiso 0.467(8) 1 calc PR B 2
H18F H 0.0795 0.0878 0.4497 0.073 Uiso 0.467(8) 1 calc PR B 2
C19' C -0.0018(10) 0.1588(6) 0.4207(6) 0.066(5) Uani 0.467(8) 1 d PDU B 2
H19D H -0.0257 0.1863 0.4270 0.099 Uiso 0.467(8) 1 calc PR B 2
H19E H -0.0401 0.1363 0.4263 0.099 Uiso 0.467(8) 1 calc PR B 2
H19F H 0.0092 0.1575 0.3849 0.099 Uiso 0.467(8) 1 calc PR B 2
C20 C 0.2944(6) 0.1612(3) 0.6418(4) 0.0489(19) Uani 1 1 d U B .
C21 C 0.3671(7) 0.1617(4) 0.6125(5) 0.071(3) Uani 1 1 d U . .
C22 C 0.3675(8) 0.2011(4) 0.5812(6) 0.089(4) Uani 1 1 d U B .
H22A H 0.3190 0.2017 0.5545 0.133 Uiso 1 1 calc R . .
H22B H 0.4166 0.2017 0.5646 0.133 Uiso 1 1 calc R . .
H22C H 0.3671 0.2258 0.6038 0.133 Uiso 1 1 calc R . .
C23 C 0.4480(8) 0.1614(6) 0.6533(6) 0.116(5) Uani 1 1 d U B .
H23A H 0.4954 0.1610 0.6351 0.175 Uiso 1 1 calc R . .
H23B H 0.4487 0.1362 0.6752 0.175 Uiso 1 1 calc R . .
H23C H 0.4499 0.1867 0.6750 0.175 Uiso 1 1 calc R . .
C24 C 0.3631(11) 0.1234(5) 0.5821(7) 0.119(5) Uani 1 1 d U B .
H24A H 0.3137 0.1238 0.5562 0.179 Uiso 1 1 calc R . .
H24B H 0.3618 0.0989 0.6049 0.179 Uiso 1 1 calc R . .
H24C H 0.4113 0.1216 0.5646 0.179 Uiso 1 1 calc R . .
C25 C 0.2689(5) 0.2327(2) 0.7746(3) 0.0441(18) Uani 1 1 d DU B .
C26 C 0.3357(5) 0.2651(2) 0.7924(3) 0.062(2) Uani 1 1 d DU . .
C27 C 0.2991(9) 0.3089(3) 0.7883(8) 0.071(5) Uani 0.533(8) 1 d PDU B 1
H27A H 0.2811 0.3158 0.7518 0.106 Uiso 0.533(8) 1 calc PR B 1
H27B H 0.3402 0.3294 0.8034 0.106 Uiso 0.533(8) 1 calc PR B 1
H27C H 0.2523 0.3098 0.8071 0.106 Uiso 0.533(8) 1 calc PR B 1
C28 C 0.3687(11) 0.2565(6) 0.8487(5) 0.085(5) Uani 0.533(8) 1 d PDU B 1
H28A H 0.3860 0.2269 0.8528 0.127 Uiso 0.533(8) 1 calc PR B 1
H28B H 0.3261 0.2621 0.8700 0.127 Uiso 0.533(8) 1 calc PR B 1
H28C H 0.4156 0.2750 0.8599 0.127 Uiso 0.533(8) 1 calc PR B 1
C29 C 0.4022(8) 0.2616(6) 0.7604(7) 0.078(5) Uani 0.533(8) 1 d PDU B 1
H29A H 0.3803 0.2673 0.7241 0.117 Uiso 0.533(8) 1 calc PR B 1
H29B H 0.4252 0.2330 0.7636 0.117 Uiso 0.533(8) 1 calc PR B 1
H29C H 0.4451 0.2822 0.7725 0.117 Uiso 0.533(8) 1 calc PR B 1
C27' C 0.3006(12) 0.3007(5) 0.8219(8) 0.073(5) Uani 0.467(8) 1 d PDU B 2
H27D H 0.2803 0.2890 0.8522 0.109 Uiso 0.467(8) 1 calc PR B 2
H27E H 0.2556 0.3143 0.7991 0.109 Uiso 0.467(8) 1 calc PR B 2
H27F H 0.3434 0.3215 0.8331 0.109 Uiso 0.467(8) 1 calc PR B 2
C28' C 0.4076(10) 0.2435(6) 0.8260(8) 0.081(6) Uani 0.467(8) 1 d PDU B 2
H28D H 0.3901 0.2329 0.8578 0.122 Uiso 0.467(8) 1 calc PR B 2
H28E H 0.4520 0.2639 0.8349 0.122 Uiso 0.467(8) 1 calc PR B 2
H28F H 0.4268 0.2199 0.8068 0.122 Uiso 0.467(8) 1 calc PR B 2
C29' C 0.3646(12) 0.2833(6) 0.7431(7) 0.078(5) Uani 0.467(8) 1 d PDU B 2
H29D H 0.4077 0.3042 0.7532 0.118 Uiso 0.467(8) 1 calc PR B 2
H29E H 0.3185 0.2969 0.7212 0.118 Uiso 0.467(8) 1 calc PR B 2
H29F H 0.3858 0.2604 0.7238 0.118 Uiso 0.467(8) 1 calc PR B 2
C30 C 0.0000 0.3085(3) 0.7500 0.041(2) Uani 1 2 d SDU . .
C31 C -0.0028(7) 0.3566(3) 0.7437(4) 0.056(3) Uani 0.50 1 d PDU . .
C32 C 0.0814(10) 0.3746(4) 0.7644(8) 0.062(4) Uani 0.50 1 d PDU . .
H32A H 0.1357 0.3621 0.7737 0.094 Uiso 0.50 1 calc PR . .
H32B H 0.0414 0.3580 0.7797 0.094 Uiso 0.50 1 calc PR . .
H32C H 0.0821 0.4037 0.7776 0.094 Uiso 0.50 1 calc PR . .
C55 C -0.0663(12) 0.3749(4) 0.7741(7) 0.061(4) Uani 0.50 1 d PDU . .
H55A H -0.1110 0.3629 0.7900 0.092 Uiso 0.50 1 calc PR . .
H55B H -0.0562 0.4041 0.7861 0.092 Uiso 0.50 1 calc PR . .
H55C H -0.0168 0.3581 0.7840 0.092 Uiso 0.50 1 calc PR . .
C33 C -0.0256(13) 0.3676(5) 0.6863(5) 0.064(4) Uani 0.50 1 d PDU . .
H33A H -0.0807 0.3595 0.6721 0.096 Uiso 0.50 1 d PR . .
H33B H -0.0199 0.3976 0.6833 0.096 Uiso 0.50 1 d PR . .
H33C H 0.0123 0.3537 0.6675 0.096 Uiso 0.50 1 d PR . .
C34 C 0.1521(6) 0.2647(3) 0.5716(4) 0.066(2) Uani 1 1 d DU . .
C35 C 0.2292(11) 0.2893(8) 0.5655(8) 0.126(6) Uani 0.533(8) 1 d PDU B 1
H35A H 0.2540 0.3004 0.5993 0.189 Uiso 0.533(8) 1 calc PR B 1
H35B H 0.2151 0.3127 0.5413 0.189 Uiso 0.533(8) 1 calc PR B 1
H35C H 0.2679 0.2704 0.5520 0.189 Uiso 0.533(8) 1 calc PR B 1
C36 C 0.1650(16) 0.2197(5) 0.5537(8) 0.124(6) Uani 0.533(8) 1 d PDU B 1
H36A H 0.2225 0.2119 0.5631 0.187 Uiso 0.533(8) 1 calc PR B 1
H36B H 0.1494 0.2179 0.5160 0.187 Uiso 0.533(8) 1 calc PR B 1
H36C H 0.1311 0.2002 0.5705 0.187 Uiso 0.533(8) 1 calc PR B 1
C37 C 0.0834(12) 0.2836(7) 0.5330(6) 0.127(6) Uani 0.533(8) 1 d PDU B 1
H37A H 0.0904 0.3143 0.5315 0.191 Uiso 0.533(8) 1 calc PR B 1
H37B H 0.0308 0.2772 0.5441 0.191 Uiso 0.533(8) 1 calc PR B 1
H37C H 0.0846 0.2714 0.4986 0.191 Uiso 0.533(8) 1 calc PR B 1
C35' C 0.1582(16) 0.3097(5) 0.5510(7) 0.120(6) Uani 0.467(8) 1 d PDU B 2
H35D H 0.2031 0.3246 0.5723 0.180 Uiso 0.467(8) 1 d PR B 2
H35E H 0.1107 0.3090 0.5691 0.180 Uiso 0.467(8) 1 d PR B 2
H35F H 0.1439 0.3244 0.5178 0.180 Uiso 0.467(8) 1 d PR B 2
C36' C 0.2332(11) 0.2414(8) 0.5709(9) 0.119(6) Uani 0.467(8) 1 d PDU B 2
H36D H 0.2606 0.2670 0.5859 0.179 Uiso 0.467(8) 1 d PR B 2
H36E H 0.2691 0.2266 0.5503 0.179 Uiso 0.467(8) 1 d PR B 2
H36F H 0.2209 0.2229 0.5988 0.179 Uiso 0.467(8) 1 d PR B 2
C37' C 0.0833(14) 0.2408(7) 0.5375(6) 0.093(4) Uani 0.467(8) 1 d PDU B 2
H37D H 0.0752 0.2374 0.5736 0.140 Uiso 0.467(8) 1 d PR B 2
H37E H 0.0983 0.2135 0.5238 0.140 Uiso 0.467(8) 1 d PR B 2
H37F H 0.0326 0.2510 0.5168 0.140 Uiso 0.467(8) 1 d PR B 2
C38 C 0.0000 -0.0204(3) 0.7500 0.041(2) Uani 1 2 d SDU . .
C39 C 0.0000 -0.0683(3) 0.7500 0.064(3) Uani 1 2 d SDU . .
C40 C 0.0894(7) -0.0818(4) 0.7490(9) 0.085(5) Uani 0.50 1 d PDU . .
H40A H 0.1314 -0.0721 0.7763 0.128 Uiso 0.50 1 d PR . .
H40B H 0.0942 -0.1118 0.7452 0.128 Uiso 0.50 1 d PR . .
H40C H 0.0957 -0.0682 0.7170 0.128 Uiso 0.50 1 d PR . .
C41 C -0.0503(12) -0.0860(4) 0.7030(6) 0.081(5) Uani 0.50 1 d PDU . .
H41A H -0.1024 -0.0790 0.7128 0.121 Uiso 0.50 1 d PR . .
H41B H -0.0453 -0.0724 0.6707 0.121 Uiso 0.50 1 d PR . .
H41C H -0.0468 -0.1160 0.6989 0.121 Uiso 0.50 1 d PR . .
C42 C -0.0240(14) -0.0854(4) 0.7986(5) 0.064(4) Uani 0.50 1 d PDU . .
H42A H -0.0777 -0.0780 0.8054 0.097 Uiso 0.50 1 d PR . .
H42B H -0.0178 -0.1155 0.7996 0.097 Uiso 0.50 1 d PR . .
H42C H 0.0168 -0.0729 0.8245 0.097 Uiso 0.50 1 d PR . .
C43 C -0.2198(5) 0.0920(3) 0.5781(3) 0.0338(16) Uani 1 1 d U . .
C44 C -0.3095(6) 0.0954(3) 0.5558(3) 0.0437(19) Uani 1 1 d U . .
C45 C -0.3213(7) 0.1031(4) 0.4972(4) 0.065(3) Uani 1 1 d U . .
H45A H -0.2995 0.0790 0.4801 0.097 Uiso 1 1 calc R . .
H45B H -0.2923 0.1288 0.4900 0.097 Uiso 1 1 calc R . .
H45C H -0.3796 0.1063 0.4841 0.097 Uiso 1 1 calc R . .
C46 C -0.3552(6) 0.0554(3) 0.5668(4) 0.057(3) Uani 1 1 d U . .
H46A H -0.3335 0.0312 0.5498 0.086 Uiso 1 1 calc R . .
H46B H -0.4134 0.0587 0.5534 0.086 Uiso 1 1 calc R . .
H46C H -0.3482 0.0504 0.6043 0.086 Uiso 1 1 calc R . .
C47 C -0.3437(6) 0.1332(3) 0.5828(4) 0.052(2) Uani 1 1 d U . .
H47A H -0.3366 0.1281 0.6202 0.078 Uiso 1 1 calc R . .
H47B H -0.4019 0.1365 0.5695 0.078 Uiso 1 1 calc R . .
H47C H -0.3144 0.1589 0.5759 0.078 Uiso 1 1 calc R . .
C48 C -0.2628(5) 0.0539(3) 0.7282(3) 0.0309(15) Uani 1 1 d U . .
C49 C -0.3508(5) 0.0467(3) 0.7366(3) 0.0360(17) Uani 1 1 d U . .
C50 C -0.3827(6) 0.0052(3) 0.7097(4) 0.051(2) Uani 1 1 d U . .
H50A H -0.3474 -0.0183 0.7235 0.076 Uiso 1 1 calc R . .
H50B H -0.3823 0.0076 0.6723 0.076 Uiso 1 1 calc R . .
H50C H -0.4385 -0.0001 0.7161 0.076 Uiso 1 1 calc R . .
C51 C -0.4045(5) 0.0835(3) 0.7153(4) 0.045(2) Uani 1 1 d U . .
H51A H -0.3845 0.1095 0.7332 0.068 Uiso 1 1 calc R . .
H51B H -0.4607 0.0782 0.7208 0.068 Uiso 1 1 calc R . .
H51C H -0.4029 0.0864 0.6781 0.068 Uiso 1 1 calc R . .
C52 C -0.3492(6) 0.0425(3) 0.7953(3) 0.044(2) Uani 1 1 d U . .
H52A H -0.3306 0.0692 0.8122 0.066 Uiso 1 1 calc R . .
H52B H -0.3117 0.0197 0.8086 0.066 Uiso 1 1 calc R . .
H52C H -0.4041 0.0359 0.8024 0.066 Uiso 1 1 calc R . .
C59 C 0.1338(6) 0.2661(3) 0.6264(3) 0.050(2) Uani 1 1 d DU B .
C53S C -0.2655(8) -0.0810(3) 0.6229(5) 0.078(4) Uani 1 1 d DU . .
C54S C -0.2888(9) -0.1154(3) 0.6252(6) 0.094(4) Uani 1 1 d U . .
H54A H -0.3443 -0.1150 0.6337 0.140 Uiso 1 1 calc R . .
H54B H -0.2528 -0.1308 0.6521 0.140 Uiso 1 1 calc R . .
H54C H -0.2889 -0.1293 0.5917 0.140 Uiso 1 1 calc R . .
C55S C -0.4965(15) -0.0314(8) 0.5617(10) 0.158(8) Uani 1 1 d U . .
C56S C -0.5616(11) -0.0081(7) 0.5802(8) 0.159(7) Uani 1 1 d U . .
H56A H -0.5653 -0.0167 0.6159 0.238 Uiso 1 1 calc R . .
H56B H -0.6134 -0.0141 0.5579 0.238 Uiso 1 1 calc R . .
H56C H -0.5501 0.0222 0.5794 0.238 Uiso 1 1 calc R . .
N3S N 0.2986(16) -0.0663(7) 0.6457(8) 0.234(15) Uani 1 1 d D . .
N1S N -0.2414(9) -0.0412(3) 0.6169(5) 0.111(5) Uani 1 1 d D . .
N2S N -0.4411(13) -0.0486(7) 0.5386(10) 0.203(10) Uani 1 1 d . . .
C57S C 0.2508(14) -0.0868(7) 0.6245(7) 0.137(7) Uani 1 1 d DU . .
C58S C 0.1818(14) -0.1114(7) 0.5962(7) 0.161(8) Uani 1 1 d DU . .
H58A H 0.1981 -0.1410 0.5938 0.241 Uiso 1 1 calc R . .
H58B H 0.1668 -0.0998 0.5613 0.241 Uiso 1 1 calc R . .
H58C H 0.1349 -0.1096 0.6149 0.241 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'
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'
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'
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
O6 Nd1 O19 161.19(19) . .
O6 Nd1 O18 80.62(18) . .
O19 Nd1 O18 112.5(2) . .
O6 Nd1 O3 88.83(17) . 2_556
O19 Nd1 O3 83.55(18) . 2_556
O18 Nd1 O3 155.96(17) . 2_556
O6 Nd1 O20 121.97(18) . .
O19 Nd1 O20 75.41(18) . .
O18 Nd1 O20 77.18(19) . .
O3 Nd1 O20 90.57(17) 2_556 .
O6 Nd1 O4 86.72(16) . .
O19 Nd1 O4 84.26(17) . .
O18 Nd1 O4 74.10(18) . .
O3 Nd1 O4 127.10(16) 2_556 .
O20 Nd1 O4 134.82(17) . .
O6 Nd1 O21 72.61(17) . .
O19 Nd1 O21 121.83(17) . .
O18 Nd1 O21 79.20(18) . .
O3 Nd1 O21 77.05(17) 2_556 .
O20 Nd1 O21 50.95(17) . .
O4 Nd1 O21 148.53(17) . .
O6 Nd1 O3 85.92(16) . .
O19 Nd1 O3 75.32(17) . .
O18 Nd1 O3 130.00(17) . .
O3 Nd1 O3 69.97(17) 2_556 .
O20 Nd1 O3 146.35(17) . .
O4 Nd1 O3 57.14(16) . .
O21 Nd1 O3 140.82(16) . .
O6 Nd1 C48 97.4(2) . .
O19 Nd1 C48 99.2(2) . .
O18 Nd1 C48 74.4(2) . .
O3 Nd1 C48 85.7(2) 2_556 .
O20 Nd1 C48 25.0(2) . .
O4 Nd1 C48 147.1(2) . .
O21 Nd1 C48 26.21(19) . .
O3 Nd1 C48 155.44(19) . .
O6 Nd1 P1 88.12(13) . .
O19 Nd1 P1 76.13(13) . .
O18 Nd1 P1 102.48(14) . .
O3 Nd1 P1 98.65(12) 2_556 .
O20 Nd1 P1 148.82(13) . .
O4 Nd1 P1 28.57(12) . .
O21 Nd1 P1 160.23(12) . .
O3 Nd1 P1 28.74(11) . .
C48 Nd1 P1 173.09(16) . .
O6 Nd1 Nd1 96.94(13) . 2_556
O19 Nd1 Nd1 66.75(14) . 2_556
O18 Nd1 Nd1 164.61(13) . 2_556
O3 Nd1 Nd1 37.84(11) 2_556 2_556
O20 Nd1 Nd1 116.26(14) . 2_556
O4 Nd1 Nd1 90.63(12) . 2_556
O21 Nd1 Nd1 114.76(12) . 2_556
O3 Nd1 Nd1 34.70(10) . 2_556
C48 Nd1 Nd1 120.96(16) . 2_556
P1 Nd1 Nd1 62.17(4) . 2_556
O8 Co1 O17 105.2(3) . .
O8 Co1 O4 122.7(2) . .
O17 Co1 O4 106.8(2) . .
O8 Co1 O5 107.9(2) . .
O17 Co1 O5 111.8(2) . .
O4 Co1 O5 102.5(2) . .
O9 Co2 O2 94.1(2) . .
O9 Co2 O10 84.6(2) . .
O2 Co2 O10 95.0(2) . .
O9 Co2 O1 177.7(2) . .
O2 Co2 O1 85.59(19) . .
O10 Co2 O1 97.7(2) . .
O9 Co2 O5 89.0(2) . .
O2 Co2 O5 89.4(2) . .
O10 Co2 O5 172.4(2) . .
O1 Co2 O5 88.73(19) . .
O9 Co2 O15 101.2(2) . .
O2 Co2 O15 164.7(2) . .
O10 Co2 O15 87.2(2) . .
O1 Co2 O15 79.1(2) . .
O5 Co2 O15 90.2(2) . .
O14 Co3 O1 168.8(2) . .
O14 Co3 O13 83.4(2) . .
O1 Co3 O13 91.3(2) . .
O14 Co3 O7 93.6(2) . .
O1 Co3 O7 92.1(2) . .
O13 Co3 O7 176.2(2) . .
O14 Co3 O7 93.3(2) . 2_556
O1 Co3 O7 97.34(19) . 2_556
O13 Co3 O7 100.1(2) . 2_556
O7 Co3 O7 77.7(2) . 2_556
O14 Co3 O15 91.9(2) . .
O1 Co3 O15 78.34(19) . .
O13 Co3 O15 90.6(2) . .
O7 Co3 O15 91.8(2) . .
O7 Co3 O15 168.6(2) 2_556 .
O12 Co4 O11 100.9(3) . .
O12 Co4 O1 110.2(2) . .
O11 Co4 O1 113.9(2) . .
O12 Co4 O21 117.3(3) . 2_556
O11 Co4 O21 102.8(2) . 2_556
O1 Co4 O21 111.1(2) . 2_556
O2 P1 O3 115.9(3) . .
O2 P1 O4 111.6(3) . .
O3 P1 O4 103.8(3) . .
O2 P1 C1 109.3(3) . .
O3 P1 C1 108.3(3) . .
O4 P1 C1 107.5(4) . .
O2 P1 Nd1 136.0(2) . .
O3 P1 Nd1 54.40(19) . .
O4 P1 Nd1 49.80(18) . .
C1 P1 Nd1 114.4(3) . .
O6 P2 O7 112.7(3) . .
O6 P2 O5 109.0(3) . .
O7 P2 O5 111.3(3) . .
O6 P2 C8 110.0(4) . .
O7 P2 C8 107.7(4) . .
O5 P2 C8 106.0(4) . .
Co4 O1 Co3 119.3(2) . .
Co4 O1 Co2 109.9(2) . .
Co3 O1 Co2 101.9(2) . .
Co4 O1 H1A 108.4 . .
Co3 O1 H1A 108.4 . .
Co2 O1 H1A 108.4 . .
P1 O2 Co2 133.4(3) . .
P1 O3 Nd1 147.4(3) . 2_556
P1 O3 Nd1 96.9(2) . .
Nd1 O3 Nd1 107.46(17) 2_556 .
P1 O4 Co1 112.1(3) . .
P1 O4 Nd1 101.6(2) . .
Co1 O4 Nd1 109.9(2) . .
P2 O5 Co1 118.2(3) . .
P2 O5 Co2 134.6(3) . .
Co1 O5 Co2 103.4(2) . .
P2 O6 Nd1 146.2(3) . .
P2 O7 Co3 131.3(3) . .
P2 O7 Co3 126.6(3) . 2_556
Co3 O7 Co3 95.8(2) . 2_556
C15 O8 Co1 123.7(5) . .
C15 O9 C37' 115.1(6) . .
C15 O9 Co2 137.9(5) . .
C37' O9 Co2 98.7(5) . .
C15 O9 H37E 102.4 . .
C37' O9 H37E 20.9 . .
Co2 O9 H37E 116.5 . .
C20 O10 Co2 134.0(5) . .
C20 O11 Co4 124.9(6) . .
C25 O12 Co4 122.3(6) . .
C25 O13 Co3 144.1(5) . .
C30 O14 Co3 131.6(5) . .
C59 O15 Co2 130.6(5) . .
C59 O15 Co3 128.3(5) . .
Co2 O15 Co3 96.2(2) . .
C59 O16 H16A 109.5 . .
C43 O17 Co1 126.3(5) . .
C43 O18 Nd1 141.4(5) . .
C38 O19 Nd1 138.0(5) . .
C48 O20 Nd1 97.3(5) . .
C48 O21 Co4 147.7(5) . 2_556
C48 O21 Nd1 92.6(4) . .
Co4 O21 Nd1 118.0(2) 2_556 .
C2 C1 P1 112.2(6) . .
C2 C1 H1B 109.2 . .
P1 C1 H1B 109.2 . .
C2 C1 H1C 109.2 . .
P1 C1 H1C 109.2 . .
H1B C1 H1C 107.9 . .
C7 C2 C3 118.0(9) . .
C7 C2 C1 120.4(9) . .
C3 C2 C1 121.6(9) . .
C2 C3 C4 121.3(11) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C5 C4 C3 120.3(11) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 119.8(10) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C5 C6 C7 119.1(12) . .
C5 C6 H6A 120.5 . .
C7 C6 H6A 120.5 . .
C2 C7 C6 121.5(11) . .
C2 C7 H7A 119.2 . .
C6 C7 H7A 119.2 . .
C9' C8 C9 10.9(12) . .
C9' C8 P2 113.1(10) . .
C9 C8 P2 109.7(9) . .
C9' C8 H8A 99.0 . .
C9 C8 H8A 109.7 . .
P2 C8 H8A 109.7 . .
C9' C8 H8B 116.4 . .
C9 C8 H8B 109.7 . .
P2 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C10 C9 C14 120.0 . .
C10 C9 C8 119.8(10) . .
C14 C9 C8 120.1(10) . .
C11 C10 C9 120.0 . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 H14A 120.0 . .
C9 C14 H14A 120.0 . .
C10' C9' C14' 120.0 . .
C10' C9' C8 117.3(12) . .
C14' C9' C8 122.6(12) . .
C9' C10' C11' 120.0 . .
C9' C10' H10B 120.0 . .
C11' C10' H10B 120.0 . .
C10' C11' C12' 120.0 . .
C10' C11' H11B 120.0 . .
C12' C11' H11B 120.0 . .
C13' C12' C11' 120.0 . .
C13' C12' H12B 120.0 . .
C11' C12' H12B 120.0 . .
C14' C13' C12' 120.0 . .
C14' C13' H13B 120.0 . .
C12' C13' H13B 120.0 . .
C13' C14' C9' 120.0 . .
C13' C14' H14B 120.0 . .
C9' C14' H14B 120.0 . .
O9 C15 O8 124.8(7) . .
O9 C15 C16 120.8(6) . .
O8 C15 C16 114.4(6) . .
C19 C16 C18 109.9(7) . .
C19 C16 C17' 77.7(9) . .
C18 C16 C17' 129.7(9) . .
C19 C16 C15 112.4(7) . .
C18 C16 C15 112.0(7) . .
C17' C16 C15 109.8(8) . .
C19 C16 C18' 130.0(9) . .
C18 C16 C18' 25.1(8) . .
C17' C16 C18' 113.5(8) . .
C15 C16 C18' 108.7(8) . .
C19 C16 C17 107.0(7) . .
C18 C16 C17 106.1(7) . .
C17' C16 C17 32.1(9) . .
C15 C16 C17 109.2(7) . .
C18' C16 C17 84.5(8) . .
C19 C16 C19' 33.1(8) . .
C18 C16 C19' 84.3(8) . .
C17' C16 C19' 110.3(8) . .
C15 C16 C19' 105.4(7) . .
C18' C16 C19' 108.9(7) . .
C17 C16 C19' 136.3(9) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 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 C17' H17D 109.5 . .
C16 C17' H17E 109.5 . .
H17D C17' H17E 109.5 . .
C16 C17' H17F 109.5 . .
H17D C17' H17F 109.5 . .
H17E C17' H17F 109.5 . .
C16 C18' H18D 109.5 . .
C16 C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C16 C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C16 C19' H19D 109.5 . .
C16 C19' H19E 109.5 . .
H19D C19' H19E 109.5 . .
C16 C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
O10 C20 O11 124.2(8) . .
O10 C20 C21 118.7(9) . .
O11 C20 C21 117.1(9) . .
C24 C21 C22 113.8(13) . .
C24 C21 C20 107.1(10) . .
C22 C21 C20 110.7(9) . .
C24 C21 C23 109.1(13) . .
C22 C21 C23 107.6(11) . .
C20 C21 C23 108.4(10) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O13 C25 O12 123.8(7) . .
O13 C25 C26 118.9(6) . .
O12 C25 C26 117.3(6) . .
C29 C26 C27 110.7(7) . .
C29 C26 C28 110.0(7) . .
C27 C26 C28 108.4(6) . .
C29 C26 C25 110.2(6) . .
C27 C26 C25 109.2(6) . .
C28 C26 C25 108.2(6) . .
C29 C26 C27' 135.3(10) . .
C27 C26 C27' 34.9(9) . .
C28 C26 C27' 75.6(9) . .
C25 C26 C27' 109.5(8) . .
C29 C26 C28' 73.0(9) . .
C27 C26 C28' 136.1(10) . .
C28 C26 C28' 39.4(9) . .
C25 C26 C28' 109.8(8) . .
C27' C26 C28' 111.4(8) . .
C29 C26 C29' 38.0(9) . .
C27 C26 C29' 76.8(9) . .
C28 C26 C29' 139.6(10) . .
C25 C26 C29' 107.4(8) . .
C27' C26 C29' 109.5(8) . .
C28' C26 C29' 109.2(8) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 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 C27' H27D 109.5 . .
C26 C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
C26 C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
C26 C28' H28D 109.5 . .
C26 C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C26 C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C26 C29' H29D 109.5 . .
C26 C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C26 C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
O14 C30 O14 123.4(9) 2_556 .
O14 C30 C31 116.4(6) 2_556 2_556
O14 C30 C31 119.8(6) . 2_556
O14 C30 C31 119.8(6) 2_556 .
O14 C30 C31 116.4(6) . .
C31 C30 C31 12.3(8) 2_556 .
C31 C31 C32 105(4) 2_556 2_556
C31 C31 C55 102(4) 2_556 2_556
C32 C31 C55 123.9(11) 2_556 2_556
C31 C31 C55 66(4) 2_556 .
C32 C31 C55 39.4(9) 2_556 .
C55 C31 C55 131.8(15) 2_556 .
C31 C31 C33 166.7(9) 2_556 .
C32 C31 C33 71.1(10) 2_556 .
C55 C31 C33 71.2(10) 2_556 .
C55 C31 C33 109.6(7) . .
C31 C31 C32 63(4) 2_556 .
C32 C31 C32 132.4(16) 2_556 .
C55 C31 C32 39.3(10) 2_556 .
C55 C31 C32 109.8(7) . .
C33 C31 C32 109.6(7) . .
C31 C31 C30 83.8(4) 2_556 .
C32 C31 C30 115.6(13) 2_556 .
C55 C31 C30 115.4(13) 2_556 .
C55 C31 C30 109.5(7) . .
C33 C31 C30 109.4(7) . .
C32 C31 C30 108.9(7) . .
C31 C31 C33 11.0(8) 2_556 2_556
C32 C31 C33 99.2(11) 2_556 2_556
C55 C31 C33 98.6(11) 2_556 2_556
C55 C31 C33 60.3(8) . 2_556
C33 C31 C33 155.8(13) . 2_556
C32 C31 C33 60.0(8) . 2_556
C30 C31 C33 94.7(9) . 2_556
C55 C32 C31 76.6(13) 2_556 2_556
C55 C32 C31 64.6(12) 2_556 .
C31 C32 C31 12.0(8) 2_556 .
C55 C32 C33 133(2) 2_556 2_556
C31 C32 C33 57.6(9) 2_556 2_556
C31 C32 C33 69.4(7) . 2_556
C55 C32 H32A 109.5 2_556 .
C31 C32 H32A 131.7 2_556 .
C31 C32 H32A 133.6 . .
C33 C32 H32A 110.0 2_556 .
C55 C32 H32B 109.5 2_556 .
C31 C32 H32B 34.2 2_556 .
C31 C32 H32B 45.8 . .
C33 C32 H32B 31.3 2_556 .
H32A C32 H32B 109.5 . .
C55 C32 H32C 109.5 2_556 .
C31 C32 H32C 113.1 2_556 .
C31 C32 H32C 115.8 . .
C33 C32 H32C 80.5 2_556 .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C32 C55 C31 76.1(12) 2_556 2_556
C32 C55 C31 63.9(12) 2_556 .
C31 C55 C31 12.1(8) 2_556 .
C32 C55 C33 132(2) 2_556 2_556
C31 C55 C33 57.3(9) 2_556 2_556
C31 C55 C33 69.1(7) . 2_556
C32 C55 H55A 109.5 2_556 .
C31 C55 H55A 132.7 2_556 .
C31 C55 H55A 134.3 . .
C33 C55 H55A 110.5 2_556 .
C32 C55 H55B 109.5 2_556 .
C31 C55 H55B 112.4 2_556 .
C31 C55 H55B 115.2 . .
C33 C55 H55B 81.0 2_556 .
H55A C55 H55B 109.5 . .
C32 C55 H55C 109.5 2_556 .
C31 C55 H55C 35.1 2_556 .
C31 C55 H55C 46.7 . .
C33 C55 H55C 30.6 2_556 .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C31 C33 C32 51.2(7) . 2_556
C31 C33 C55 51.6(7) . 2_556
C32 C33 C55 93.5(11) 2_556 2_556
C31 C33 C31 2.35(18) . 2_556
C32 C33 C31 50.6(6) 2_556 2_556
C55 C33 C31 50.5(6) 2_556 2_556
C31 C33 H33A 113.1 . .
C32 C33 H33A 74.6 2_556 .
C55 C33 H33A 164.5 2_556 .
C31 C33 H33A 114.2 2_556 .
C31 C33 H33B 107.1 . .
C32 C33 H33B 90.2 2_556 .
C55 C33 H33B 80.0 2_556 .
C31 C33 H33B 104.7 2_556 .
H33A C33 H33B 109.4 . .
C31 C33 H33C 108.3 . .
C32 C33 H33C 156.2 2_556 .
C55 C33 H33C 77.4 2_556 .
C31 C33 H33C 109.4 2_556 .
H33A C33 H33C 109.6 . .
H33B C33 H33C 109.3 . .
C37 C34 C35 106.6(7) . .
C37 C34 C36 106.9(8) . .
C35 C34 C36 106.6(7) . .
C37 C34 C59 112.1(7) . .
C35 C34 C59 112.2(7) . .
C36 C34 C59 112.1(7) . .
C37 C34 C35' 59.0(10) . .
C35 C34 C35' 52.2(10) . .
C36 C34 C35' 137.9(11) . .
C59 C34 C35' 109.9(7) . .
C37 C34 C36' 138.5(11) . .
C35 C34 C36' 59.6(10) . .
C36 C34 C36' 52.0(10) . .
C59 C34 C36' 109.2(9) . .
C35' C34 C36' 109.6(8) . .
C37 C34 C37' 52.8(10) . .
C35 C34 C37' 138.7(11) . .
C36 C34 C37' 59.2(10) . .
C59 C34 C37' 109.0(8) . .
C35' C34 C37' 109.7(8) . .
C36' C34 C37' 109.4(8) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C35 H35D 97.5 . .
H35A C35 H35D 69.5 . .
H35B C35 H35D 49.1 . .
H35C C35 H35D 151.0 . .
C34 C35 H36D 87.8 . .
H35A C35 H36D 69.8 . .
H35B C35 H36D 161.2 . .
H35C C35 H36D 55.8 . .
H35D C35 H36D 138.3 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C36 H36F 77.2 . .
H36A C36 H36F 46.0 . .
H36B C36 H36F 153.5 . .
H36C C36 H36F 91.2 . .
C34 C36 H37E 100.5 . .
H36A C36 H37E 147.2 . .
H36B C36 H37E 45.7 . .
H36C C36 H37E 71.1 . .
H36F C36 H37E 160.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C37 H35E 67.2 . .
H37A C37 H35E 50.9 . .
H37B C37 H35E 98.3 . .
H37C C37 H35E 151.0 . .
C34 C37 H37F 105.8 . .
H37A C37 H37F 144.4 . .
H37B C37 H37F 53.0 . .
H37C C37 H37F 61.0 . .
H35E C37 H37F 147.9 . .
C34 C35' H35D 109.5 . .
C34 C35' H35E 73.1 . .
H35D C35' H35E 109.5 . .
C34 C35' H35F 137.1 . .
H35D C35' H35F 109.5 . .
H35E C35' H35F 109.5 . .
C34 C36' H36D 87.2 . .
C34 C36' H36E 147.3 . .
H36D C36' H36E 109.5 . .
C34 C36' H36F 89.8 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
C34 C37' O9 113.1(11) . .
C34 C37' H37D 72.2 . .
O9 C37' H37D 77.1 . .
C34 C37' H37E 115.9 . .
O9 C37' H37E 33.3 . .
H37D C37' H37E 109.5 . .
C34 C37' H37F 131.0 . .
O9 C37' H37F 114.9 . .
H37D C37' H37F 109.5 . .
H37E C37' H37F 109.5 . .
O19 C38 O19 124.9(9) 2_556 .
O19 C38 C39 117.5(4) 2_556 .
O19 C38 C39 117.5(4) . .
C41 C39 C41 135.6(13) . 2_556
C41 C39 C42 112.2(7) . .
C41 C39 C42 49.3(7) 2_556 .
C41 C39 C42 49.3(7) . 2_556
C41 C39 C42 112.2(7) 2_556 2_556
C42 C39 C42 137.4(12) . 2_556
C41 C39 C38 112.2(6) . .
C41 C39 C38 112.2(6) 2_556 .
C42 C39 C38 111.3(6) . .
C42 C39 C38 111.3(6) 2_556 .
C41 C39 C40 59.3(7) . 2_556
C41 C39 C40 107.5(6) 2_556 2_556
C42 C39 C40 60.3(6) . 2_556
C42 C39 C40 107.1(6) 2_556 2_556
C38 C39 C40 106.1(6) . 2_556
C41 C39 C40 107.5(6) . .
C41 C39 C40 59.3(7) 2_556 .
C42 C39 C40 107.1(6) . .
C42 C39 C40 60.3(6) 2_556 .
C38 C39 C40 106.1(6) . .
C40 C39 C40 147.8(12) 2_556 .
C41 C40 C42 109.3(10) 2_556 2_556
C41 C40 C39 58.3(5) 2_556 .
C42 C40 C39 57.9(4) 2_556 .
C41 C40 H40A 76.5 2_556 .
C42 C40 H40A 165.2 2_556 .
C39 C40 H40A 118.9 . .
C41 C40 H40B 93.1 2_556 .
C42 C40 H40B 84.4 2_556 .
C39 C40 H40B 111.8 . .
H40A C40 H40B 109.3 . .
C41 C40 H40C 152.1 2_556 .
C42 C40 H40C 58.8 2_556 .
C39 C40 H40C 97.0 . .
H40A C40 H40C 109.7 . .
H40B C40 H40C 109.4 . .
C42 C41 C39 65.5(5) 2_556 .
C42 C41 C40 125.8(10) 2_556 2_556
C39 C41 C40 62.4(4) . 2_556
C42 C41 H41A 160.2 2_556 .
C39 C41 H41A 96.0 . .
C40 C41 H41A 40.4 2_556 .
C42 C41 H41B 75.1 2_556 .
C39 C41 H41B 116.3 . .
C40 C41 H41B 143.0 2_556 .
H41A C41 H41B 109.3 . .
C42 C41 H41C 86.3 2_556 .
C39 C41 H41C 115.5 . .
C40 C41 H41C 102.8 2_556 .
H41A C41 H41C 109.4 . .
H41B C41 H41C 109.3 . .
C41 C42 C39 65.2(5) 2_556 .
C41 C42 C40 124.1(10) 2_556 2_556
C39 C42 C40 61.8(4) . 2_556
C41 C42 H42A 164.3 2_556 .
C39 C42 H42A 116.4 . .
C40 C42 H42A 64.5 2_556 .
C41 C42 H42B 83.2 2_556 .
C39 C42 H42B 110.1 . .
C40 C42 H42B 98.9 2_556 .
H42A C42 H42B 109.4 . .
C41 C42 H42C 55.8 2_556 .
C39 C42 H42C 101.5 . .
C40 C42 H42C 151.2 2_556 .
H42A C42 H42C 109.8 . .
H42B C42 H42C 109.2 . .
O17 C43 O18 123.8(8) . .
O17 C43 C44 117.6(7) . .
O18 C43 C44 118.5(8) . .
C43 C44 C46 110.8(8) . .
C43 C44 C45 111.3(8) . .
C46 C44 C45 109.2(8) . .
C43 C44 C47 106.7(7) . .
C46 C44 C47 109.2(8) . .
C45 C44 C47 109.5(9) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O20 C48 O21 118.2(7) . .
O20 C48 C49 121.4(7) . .
O21 C48 C49 120.5(7) . .
O20 C48 Nd1 57.7(4) . .
O21 C48 Nd1 61.2(4) . .
C49 C48 Nd1 172.1(6) . .
C51 C49 C48 110.7(7) . .
C51 C49 C52 110.6(7) . .
C48 C49 C52 106.6(7) . .
C51 C49 C50 110.1(8) . .
C48 C49 C50 109.3(7) . .
C52 C49 C50 109.5(7) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O15 C59 O16 121.9(8) . .
O15 C59 C34 121.1(7) . .
O16 C59 C34 117.0(7) . .
C54S C53S N1S 176.0(19) . .
C53S C54S H54A 109.5 . .
C53S C54S H54B 109.5 . .
H54A C54S H54B 109.5 . .
C53S C54S H54C 109.5 . .
H54A C54S H54C 109.5 . .
H54B C54S H54C 109.5 . .
N2S C55S C56S 171(3) . .
C55S C56S H56A 109.5 . .
C55S C56S H56B 109.5 . .
H56A C56S H56B 109.5 . .
C55S C56S H56C 109.5 . .
H56A C56S H56C 109.5 . .
H56B C56S H56C 109.5 . .
N3S C57S C58S 175(3) . .
C57S C58S H58A 109.5 . .
C57S C58S H58B 109.5 . .
H58A C58S H58B 109.5 . .
C57S C58S H58C 109.5 . .
H58A C58S H58C 109.5 . .
H58B C58S H58C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O6 2.349(5) .
Nd1 O19 2.400(5) .
Nd1 O18 2.402(5) .
Nd1 O3 2.425(5) 2_556
Nd1 O20 2.485(5) .
Nd1 O4 2.488(5) .
Nd1 O21 2.558(5) .
Nd1 O3 2.613(5) .
Nd1 C48 2.915(8) .
Nd1 P1 3.190(2) .
Nd1 Nd1 4.0633(8) 2_556
Co1 O8 1.928(5) .
Co1 O17 1.966(6) .
Co1 O4 1.988(5) .
Co1 O5 1.996(5) .
Co2 O9 2.051(6) .
Co2 O2 2.071(5) .
Co2 O10 2.074(6) .
Co2 O1 2.092(5) .
Co2 O5 2.124(5) .
Co2 O15 2.129(5) .
Co3 O14 2.044(5) .
Co3 O1 2.054(5) .
Co3 O13 2.074(6) .
Co3 O7 2.113(5) .
Co3 O7 2.154(5) 2_556
Co3 O15 2.196(5) .
Co4 O12 1.941(6) .
Co4 O11 1.947(6) .
Co4 O1 1.966(5) .
Co4 O21 2.000(5) 2_556
P1 O2 1.496(5) .
P1 O3 1.545(5) .
P1 O4 1.558(6) .
P1 C1 1.804(8) .
P2 O6 1.512(5) .
P2 O7 1.518(5) .
P2 O5 1.540(5) .
P2 C8 1.808(8) .
O1 H1A 1.0000 .
O3 Nd1 2.425(5) 2_556
O7 Co3 2.154(5) 2_556
O8 C15 1.290(10) .
O9 C15 1.220(9) .
O9 C37' 2.23(2) .
O9 H37E 1.5100 .
O10 C20 1.237(11) .
O11 C20 1.283(11) .
O12 C25 1.284(10) .
O13 C25 1.240(10) .
O14 C30 1.263(7) .
O15 C59 1.246(9) .
O16 C59 1.315(11) .
O16 H16A 0.8400 .
O17 C43 1.260(10) .
O18 C43 1.267(10) .
O19 C38 1.254(7) .
O20 C48 1.240(9) .
O21 C48 1.289(9) .
O21 Co4 2.000(5) 2_556
C1 C2 1.515(11) .
C1 H1B 0.9900 .
C1 H1C 0.9900 .
C2 C7 1.332(14) .
C2 C3 1.375(13) .
C3 C4 1.386(12) .
C3 H3A 0.9500 .
C4 C5 1.347(17) .
C4 H4A 0.9500 .
C5 C6 1.360(17) .
C5 H5A 0.9500 .
C6 C7 1.422(15) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9' 1.444(14) .
C8 C9 1.590(13) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C10 H10A 0.9500 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C9' C10' 1.3900 .
C9' C14' 1.3900 .
C10' C11' 1.3900 .
C10' H10B 0.9500 .
C11' C12' 1.3900 .
C11' H11B 0.9500 .
C12' C13' 1.3900 .
C12' H12B 0.9500 .
C13' C14' 1.3900 .
C13' H13B 0.9500 .
C14' H14B 0.9500 .
C15 C16 1.525(7) .
C16 C19 1.500(10) .
C16 C18 1.510(10) .
C16 C17' 1.513(9) .
C16 C18' 1.525(12) .
C16 C17 1.541(8) .
C16 C19' 1.566(12) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C17' H17D 0.9800 .
C17' H17E 0.9800 .
C17' H17F 0.9800 .
C18' H18D 0.9800 .
C18' H18E 0.9800 .
C18' H18F 0.9800 .
C19' H19D 0.9800 .
C19' H19E 0.9800 .
C19' H19F 0.9800 .
C20 C21 1.523(12) .
C21 C24 1.444(19) .
C21 C22 1.491(15) .
C21 C23 1.58(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.528(8) .
C26 C29 1.485(10) .
C26 C27 1.508(7) .
C26 C28 1.514(10) .
C26 C27' 1.527(9) .
C26 C28' 1.529(12) .
C26 C29' 1.551(12) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C27' H27D 0.9800 .
C27' H27E 0.9800 .
C27' H27F 0.9800 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
C29' H29D 0.9800 .
C29' H29E 0.9800 .
C29' H29F 0.9800 .
C30 O14 1.263(7) 2_556
C30 C31 1.529(9) 2_556
C30 C31 1.529(9) .
C31 C31 0.33(2) 2_556
C31 C32 1.41(2) 2_556
C31 C55 1.42(2) 2_556
C31 C55 1.528(7) .
C31 C33 1.528(7) .
C31 C32 1.529(7) .
C31 C33 1.85(2) 2_556
C32 C55 1.00(2) 2_556
C32 C31 1.41(2) 2_556
C32 C33 1.71(2) 2_556
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C55 C32 1.00(2) 2_556
C55 C31 1.42(2) 2_556
C55 C33 1.72(3) 2_556
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C33 C32 1.71(2) 2_556
C33 C55 1.72(3) 2_556
C33 C31 1.85(2) 2_556
C33 H33A 0.9666 .
C33 H33B 0.9574 .
C33 H33C 0.9607 .
C34 C37 1.523(10) .
C34 C35 1.524(10) .
C34 C36 1.524(10) .
C34 C59 1.507(8) .
C34 C35' 1.530(9) .
C34 C36' 1.536(12) .
C34 C37' 1.535(12) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35 H35D 1.2200 .
C35 H36D 0.9824 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36 H36F 1.3856 .
C36 H37E 1.2666 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C37 H35E 1.2680 .
C37 H37F 1.3579 .
C35' H35D 0.9800 .
C35' H35E 0.9800 .
C35' H35F 0.9800 .
C36' H36D 0.9800 .
C36' H36E 0.9800 .
C36' H36F 0.9800 .
C37' H37D 0.9800 .
C37' H37E 0.9800 .
C37' H37F 0.9800 .
C38 O19 1.254(7) 2_556
C38 C39 1.515(8) .
C39 C41 1.484(9) .
C39 C41 1.484(9) 2_556
C39 C42 1.488(9) .
C39 C42 1.488(9) 2_556
C39 C40 1.547(9) 2_556
C39 C40 1.547(9) .
C40 C41 1.501(18) 2_556
C40 C42 1.524(18) 2_556
C40 H40A 0.9667 .
C40 H40B 0.9577 .
C40 H40C 0.9613 .
C41 C42 1.239(19) 2_556
C41 C40 1.501(18) 2_556
C41 H41A 0.9634 .
C41 H41B 0.9614 .
C41 H41C 0.9578 .
C42 C41 1.239(19) 2_556
C42 C40 1.524(18) 2_556
C42 H42A 0.9639 .
C42 H42B 0.9572 .
C42 H42C 0.9659 .
C43 C44 1.516(12) .
C44 C46 1.526(14) .
C44 C45 1.530(13) .
C44 C47 1.540(13) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.526(11) .
C49 C51 1.517(12) .
C49 C52 1.534(12) .
C49 C50 1.545(12) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53S C54S 1.158(14) .
C53S N1S 1.339(12) .
C54S H54A 0.9800 .
C54S H54B 0.9800 .
C54S H54C 0.9800 .
C55S N2S 1.29(3) .
C55S C56S 1.45(3) .
C56S H56A 0.9800 .
C56S H56B 0.9800 .
C56S H56C 0.9800 .
N3S C57S 1.106(17) .
C57S C58S 1.484(17) .
C58S H58A 0.9800 .
C58S H58B 0.9800 .
C58S H58C 0.9800 .
