#------------------------------------------------------------------------------
#$Date: 2018-08-16 13:56:18 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/26/7112668.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_7112668
loop_
_publ_author_name
'Zou, Li-Fei'
'Zhao, Lang'
'Guo, Yun-Nan'
'Yu, Gui-Miao'
'Guo, Yang'
'Tang, Jinkui'
'Li, Yun-Hui'
_publ_section_title
;
 A dodecanuclear heterometallic dysprosium--cobalt wheel exhibiting
 single-molecule magnet behaviour
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   30
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              8659
_journal_page_last               8661
_journal_paper_doi               10.1039/c1cc12405f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C114 H138 Co4 Dy10 N22 O62 S10'
_chemical_formula_weight         4989.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.646(1)
_cell_angle_beta                 105.043(1)
_cell_angle_gamma                92.992(1)
_cell_formula_units_Z            1
_cell_length_a                   17.1089(17)
_cell_length_b                   17.1317(9)
_cell_length_c                   18.7454(9)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.38
_cell_volume                     4697.2(6)
_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      191(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24174
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_T_max  0.5547
_exptl_absorpt_correction_T_min  0.4695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.019
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         16536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0456
_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)+(0.0838P)²+31.0528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                12791
_reflns_number_total             16536
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7106694
_cod_data_source_file            c1cc12405f.txt
_cod_data_source_block           1
_cod_original_cell_volume        4697.1(6)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7112668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy 0.76084(2) 0.39182(3) 0.89984(3) 0.02236(12) Uani 1 1 d .
Dy2 Dy 0.76610(3) 0.45580(3) 0.73206(3) 0.02507(12) Uani 1 1 d .
Dy3 Dy 0.81260(3) 0.23275(3) 0.71339(3) 0.02573(12) Uani 1 1 d .
Dy4 Dy 0.90264(3) 0.33627(3) 0.59774(3) 0.02494(12) Uani 1 1 d .
Dy5 Dy 1.15010(2) 0.43349(3) 0.70750(3) 0.02388(12) Uani 1 1 d .
Co1 Co 1.29329(7) 0.55431(8) 0.90221(7) 0.0241(3) Uani 1 1 d .
Co2 Co 0.53950(12) 0.88087(14) 0.68753(14) 0.0716(6) Uani 1 1 d .
S1 S 1.55214(16) 0.6415(2) 0.87030(19) 0.0460(7) Uani 1 1 d .
S2 S 0.5740(3) 0.5939(3) 0.5910(3) 0.0771(12) Uani 1 1 d .
S3 S 0.7870(3) 1.0693(3) 0.8750(3) 0.0809(12) Uani 1 1 d .
S4 S 0.6864(3) 0.9211(3) 0.5272(3) 0.0929(15) Uani 1 1 d .
S5 S 0.2755(2) 0.9410(2) 0.6737(2) 0.0687(10) Uani 1 1 d .
N1 N 0.6849(5) 0.2878(5) 0.9331(5) 0.0267(18) Uani 1 1 d .
N2 N 0.7060(5) 0.3136(5) 1.0189(5) 0.0301(19) Uani 1 1 d .
N3 N 0.6337(5) 0.4407(5) 0.9286(4) 0.0243(17) Uani 1 1 d .
N4 N 0.6477(4) 0.4938(6) 1.0149(5) 0.0269(18) Uani 1 1 d .
N5 N 1.2753(5) 0.4562(6) 0.6687(5) 0.038(2) Uani 1 1 d .
N6 N 1.4011(5) 0.5827(6) 0.8807(5) 0.035(2) Uani 1 1 d .
N7 N 0.5475(8) 0.7611(10) 0.6735(10) 0.091(5) Uani 1 1 d .
N8 N 0.6286(10) 0.9629(10) 0.7898(12) 0.115(6) Uani 1 1 d .
N9 N 0.5767(10) 0.8904(9) 0.6022(10) 0.090(4) Uani 1 1 d .
N10 N 0.4294(8) 0.9007(9) 0.6836(10) 0.083(4) Uani 1 1 d .
N11 N 0.3233(7) 0.6742(10) 0.6232(9) 0.079(4) Uani 1 1 d .
O1 O 0.7175(4) 0.2533(4) 0.7848(4) 0.0294(15) Uani 1 1 d .
O2 O 0.6640(4) 0.1727(5) 0.6228(4) 0.0334(16) Uani 1 1 d .
O3 O 1.2149(4) 0.5727(4) 0.8094(4) 0.0262(14) Uani 1 1 d .
O4 O 1.1416(4) 0.5588(5) 0.6640(4) 0.0300(15) Uani 1 1 d .
O5 O 0.6785(4) 0.4144(5) 0.7892(4) 0.0316(16) Uani 1 1 d .
O6 O 0.6286(4) 0.3618(5) 0.6277(4) 0.0339(17) Uani 1 1 d .
O7 O 1.2590(4) 0.4276(4) 0.8100(4) 0.0281(15) Uani 1 1 d .
O8 O 1.2078(4) 0.2868(4) 0.6707(4) 0.0346(16) Uani 1 1 d .
O9 O 0.8234(4) 0.5794(4) 0.8572(4) 0.0334(16) Uani 1 1 d .
O10 O 0.7927(4) 0.5432(5) 0.9478(4) 0.0340(16) Uani 1 1 d .
O11 O 0.8487(4) 0.4427(5) 0.5636(4) 0.0330(16) Uani 1 1 d .
O12 O 0.7604(4) 0.4972(5) 0.6323(4) 0.0383(17) Uani 1 1 d .
O13 O 0.9032(4) 0.2388(4) 0.8311(4) 0.0316(16) Uani 1 1 d .
O14 O 0.8671(4) 0.3273(4) 0.9400(4) 0.0318(15) Uani 1 1 d .
O15 O 0.8970(4) 0.1853(5) 0.5346(4) 0.0364(17) Uani 1 1 d .
O16 O 0.8270(5) 0.1305(5) 0.5928(5) 0.0445(19) Uani 1 1 d .
O17 O 1.0125(4) 0.4721(4) 0.6875(4) 0.0277(15) Uani 1 1 d .
O18 O 0.9059(4) 0.4687(4) 0.7303(4) 0.0264(14) Uani 1 1 d .
O19 O 1.0419(4) 0.3100(4) 0.6660(4) 0.0284(15) Uani 1 1 d .
O20 O 0.9397(4) 0.2944(4) 0.7118(4) 0.0273(15) Uani 1 1 d .
O21 O 1.1038(4) 0.4532(4) 0.8211(4) 0.0290(15) Uani 1 1 d .
O22 O 0.8085(4) 0.4645(4) 1.0521(4) 0.0244(14) Uani 1 1 d .
O23 O 1.1061(4) 0.3609(4) 0.5652(4) 0.0304(15) Uani 1 1 d .
O24 O 0.9701(4) 0.3259(5) 0.5050(4) 0.0327(16) Uani 1 1 d .
O25 O 0.8327(3) 0.3861(4) 0.8095(3) 0.0226(13) Uani 1 1 d .
H25 H 0.8924 0.4133 0.8393 0.027 Uiso 1 1 calc .
O26 O 0.7867(4) 0.3174(4) 0.6400(4) 0.0270(14) Uani 1 1 d .
H26 H 0.7364 0.2867 0.5901 0.032 Uiso 1 1 calc .
O27 O 0.6651(4) 0.5524(5) 0.7399(5) 0.0426(18) Uani 1 1 d .
O28 O 0.7844(4) 0.2655(5) 0.4725(4) 0.0384(17) Uani 1 1 d .
O29 O 0.7831(5) 0.0919(5) 0.7076(5) 0.0417(18) Uani 1 1 d .
H29A H 0.7444 0.0592 0.6639 0.063 Uiso 1 1 calc R
O30 O 0.5470(6) 0.9010(6) 0.8202(6) 0.069(3) Uani 1 1 d .
O31 O 0.511(2) 0.0891(17) 0.9532(15) 0.283(16) Uani 1 1 d .
C1 C 0.6446(6) 0.1992(6) 0.7496(6) 0.028(2) Uani 1 1 d .
C2 C 0.6118(6) 0.1549(6) 0.6617(6) 0.029(2) Uani 1 1 d .
C3 C 0.5354(6) 0.1019(7) 0.6216(6) 0.037(2) Uani 1 1 d .
H3 H 0.5133 0.0758 0.5626 0.044 Uiso 1 1 calc R
C4 C 0.4903(6) 0.0864(7) 0.6678(7) 0.041(3) Uani 1 1 d .
H4 H 0.4377 0.0488 0.6399 0.049 Uiso 1 1 calc R
C5 C 0.5208(6) 0.1248(7) 0.7526(6) 0.037(3) Uani 1 1 d .
H5 H 0.4900 0.1122 0.7832 0.045 Uiso 1 1 calc R
C6 C 0.5982(6) 0.1832(7) 0.7957(6) 0.031(2) Uani 1 1 d .
C7 C 0.6345(7) 0.1306(8) 0.5333(6) 0.045(3) Uani 1 1 d .
H7A H 0.6169 0.0672 0.5120 0.068 Uiso 1 1 calc R
H7B H 0.6787 0.1407 0.5122 0.068 Uiso 1 1 calc R
H7C H 0.5876 0.1553 0.5147 0.068 Uiso 1 1 calc R
C8 C 0.6260(6) 0.2200(6) 0.8839(6) 0.029(2) Uani 1 1 d .
H8 H 0.5996 0.1930 0.9086 0.035 Uiso 1 1 calc R
C9 C 0.7273(6) 0.2553(7) 1.0407(6) 0.034(2) Uani 1 1 d .
H9 H 0.7223 0.1979 0.9972 0.041 Uiso 1 1 calc R
C10 C 0.7585(7) 0.2674(7) 1.1253(7) 0.041(3) Uani 1 1 d .
C11 C 0.7669(10) 0.1943(8) 1.1378(8) 0.065(4) Uani 1 1 d .
H11 H 0.7480 0.1375 1.0908 0.078 Uiso 1 1 calc R
C12 C 1.1984(11) 0.8001(11) 0.7849(9) 0.082(5) Uani 1 1 d .
H12 H 1.1949 0.8518 0.7782 0.099 Uiso 1 1 calc R
C13 C 1.1682(7) 0.7156(8) 0.7157(7) 0.049(3) Uani 1 1 d .
H13 H 1.1447 0.7100 0.6615 0.059 Uiso 1 1 calc R
C14 C 1.1726(6) 0.6432(7) 0.7264(6) 0.033(2) Uani 1 1 d .
C15 C 1.2117(6) 0.6481(7) 0.8047(6) 0.033(2) Uani 1 1 d .
C16 C 1.0816(7) 0.5514(8) 0.5912(7) 0.043(3) Uani 1 1 d .
H16A H 1.0373 0.5820 0.6070 0.064 Uiso 1 1 calc R
H16B H 1.0587 0.4890 0.5524 0.064 Uiso 1 1 calc R
H16C H 1.1077 0.5781 0.5643 0.064 Uiso 1 1 calc R
C17 C 0.5971(5) 0.3819(7) 0.7489(6) 0.028(2) Uani 1 1 d .
C18 C 0.5697(5) 0.3506(7) 0.6628(6) 0.030(2) Uani 1 1 d .
C19 C 0.4879(6) 0.3083(7) 0.6162(7) 0.038(3) Uani 1 1 d .
H19 H 0.4707 0.2834 0.5571 0.045 Uiso 1 1 calc R
C20 C 0.4329(6) 0.3031(8) 0.6561(7) 0.041(3) Uani 1 1 d .
H20 H 0.3775 0.2735 0.6249 0.049 Uiso 1 1 calc R
C21 C 0.4579(6) 0.3407(7) 0.7414(7) 0.039(3) Uani 1 1 d .
H21 H 0.4188 0.3396 0.7690 0.046 Uiso 1 1 calc R
C22 C 0.5397(5) 0.3805(7) 0.7882(6) 0.030(2) Uani 1 1 d .
C23 C 0.5999(6) 0.3476(9) 0.5422(6) 0.049(3) Uani 1 1 d .
H23A H 0.5673 0.2879 0.5062 0.073 Uiso 1 1 calc R
H23B H 0.6474 0.3544 0.5239 0.073 Uiso 1 1 calc R
H23C H 0.5658 0.3908 0.5388 0.073 Uiso 1 1 calc R
C24 C 0.5603(5) 0.4262(7) 0.8798(6) 0.031(2) Uani 1 1 d .
H24 H 0.5177 0.4454 0.9035 0.037 Uiso 1 1 calc R
C25 C 0.6414(6) 0.5739(7) 1.0358(6) 0.031(2) Uani 1 1 d .
H25A H 0.6188 0.5872 0.9913 0.037 Uiso 1 1 calc R
C26 C 1.3358(6) 0.3533(7) 0.8818(6) 0.032(2) Uani 1 1 d .
C27 C 1.3585(7) 0.2735(8) 0.8748(7) 0.043(3) Uani 1 1 d .
H27 H 1.3911 0.2711 0.9230 0.051 Uiso 1 1 calc R
C28 C 1.3342(8) 0.1983(8) 0.7990(8) 0.050(3) Uani 1 1 d .
H28 H 1.3519 0.1452 0.7947 0.060 Uiso 1 1 calc R
C29 C 1.2827(6) 0.2007(7) 0.7278(7) 0.039(3) Uani 1 1 d .
H29 H 1.2648 0.1488 0.6758 0.047 Uiso 1 1 calc R
C30 C 1.2587(6) 0.2769(7) 0.7338(6) 0.030(2) Uani 1 1 d .
C31 C 1.2846(5) 0.3569(7) 0.8104(6) 0.027(2) Uani 1 1 d .
C32 C 1.1749(9) 0.2077(8) 0.5942(7) 0.059(4) Uani 1 1 d .
H32A H 1.2202 0.1811 0.5762 0.088 Uiso 1 1 calc R
H32B H 1.1412 0.2213 0.5516 0.088 Uiso 1 1 calc R
H32C H 1.1408 0.1663 0.6021 0.088 Uiso 1 1 calc R
C33 C 0.8063(6) 0.5976(6) 0.9235(6) 0.029(2) Uani 1 1 d .
C34 C 0.8000(8) 0.6919(7) 0.9768(7) 0.046(3) Uani 1 1 d .
H34A H 0.7419 0.6967 0.9686 0.070 Uiso 1 1 calc R
H34B H 0.8265 0.7311 0.9606 0.070 Uiso 1 1 calc R
H34C H 0.8277 0.7090 1.0356 0.070 Uiso 1 1 calc R
C35 C 0.7996(6) 0.4933(7) 0.5822(6) 0.034(2) Uani 1 1 d .
C36 C 0.7875(9) 0.5547(9) 0.5450(9) 0.060(4) Uani 1 1 d .
H36A H 0.8306 0.6078 0.5787 0.090 Uiso 1 1 calc R
H36B H 0.7333 0.5711 0.5436 0.090 Uiso 1 1 calc R
H36C H 0.7907 0.5255 0.4881 0.090 Uiso 1 1 calc R
C37 C 0.9091(6) 0.2732(7) 0.9073(7) 0.034(2) Uani 1 1 d .
C38 C 0.9698(8) 0.2487(9) 0.9624(7) 0.058(4) Uani 1 1 d .
H38A H 1.0123 0.3005 1.0034 0.087 Uiso 1 1 calc R
H38B H 0.9954 0.2025 0.9290 0.087 Uiso 1 1 calc R
H38C H 0.9418 0.2267 0.9915 0.087 Uiso 1 1 calc R
C39 C 0.8670(6) 0.1219(7) 0.5426(6) 0.035(2) Uani 1 1 d .
C40 C 0.8768(9) 0.0301(8) 0.4889(8) 0.056(3) Uani 1 1 d .
H40A H 0.9007 0.0305 0.4469 0.084 Uiso 1 1 calc R
H40B H 0.8228 -0.0093 0.4612 0.084 Uiso 1 1 calc R
H40C H 0.9134 0.0091 0.5237 0.084 Uiso 1 1 calc R
C41 C 0.9729(5) 0.5108(6) 0.7370(6) 0.025(2) Uani 1 1 d .
C42 C 1.0013(6) 0.6042(7) 0.7994(7) 0.037(3) Uani 1 1 d .
H42A H 1.0584 0.6130 0.8332 0.056 Uiso 1 1 calc R
H42B H 0.9662 0.6206 0.8356 0.056 Uiso 1 1 calc R
H42C H 0.9980 0.6410 0.7712 0.056 Uiso 1 1 calc R
C43 C 1.0133(6) 0.2858(6) 0.7106(6) 0.028(2) Uani 1 1 d .
C44 C 1.0621(7) 0.2441(8) 0.7585(8) 0.045(3) Uani 1 1 d .
H44A H 1.0608 0.1825 0.7204 0.068 Uiso 1 1 calc R
H44B H 1.0383 0.2464 0.8014 0.068 Uiso 1 1 calc R
H44C H 1.1193 0.2761 0.7849 0.068 Uiso 1 1 calc R
C45 C 1.1220(5) 0.4896(6) 0.8982(6) 0.027(2) Uani 1 1 d .
C46 C 1.0538(6) 0.4770(7) 0.9324(6) 0.033(2) Uani 1 1 d .
H46A H 1.0153 0.5162 0.9280 0.049 Uiso 1 1 calc R
H46B H 1.0778 0.4910 0.9910 0.049 Uiso 1 1 calc R
H46C H 1.0245 0.4156 0.9003 0.049 Uiso 1 1 calc R
C47 C 1.0419(7) 0.3189(7) 0.5033(7) 0.037(2) Uani 1 1 d .
C48 C 1.0508(8) 0.2543(10) 0.4211(7) 0.063(4) Uani 1 1 d .
H48A H 1.0156 0.1972 0.4007 0.094 Uiso 1 1 calc R
H48B H 1.1084 0.2471 0.4290 0.094 Uiso 1 1 calc R
H48C H 1.0342 0.2767 0.3805 0.094 Uiso 1 1 calc R
C49 C 1.3350(7) 0.4756(8) 0.6588(7) 0.043(3) Uani 1 1 d .
C50 C 1.4098(8) 0.4991(10) 0.6418(9) 0.066(4) Uani 1 1 d .
H50A H 1.4029 0.4644 0.5823 0.099 Uiso 1 1 calc R
H50B H 1.4573 0.4865 0.6746 0.099 Uiso 1 1 calc R
H50C H 1.4188 0.5621 0.6571 0.099 Uiso 1 1 calc R
C51 C 1.4638(7) 0.6071(7) 0.8756(6) 0.036(2) Uani 1 1 d .
C52 C 0.5591(8) 0.6879(13) 0.6369(11) 0.071(5) Uani 1 1 d .
C53 C 0.6958(11) 1.0072(11) 0.8272(13) 0.091(6) Uani 1 1 d .
C54 C 0.6247(9) 0.9017(9) 0.5691(10) 0.064(4) Uani 1 1 d .
C55 C 0.3644(10) 0.9174(9) 0.6819(10) 0.065(4) Uani 1 1 d .
C56 C 0.3588(10) 0.7091(13) 0.6925(11) 0.082(5) Uani 1 1 d .
C57 C 0.4067(13) 0.7559(18) 0.7812(11) 0.136(10) Uani 1 1 d .
H57A H 0.4637 0.7466 0.7883 0.203 Uiso 1 1 calc R
H57B H 0.3824 0.7333 0.8120 0.203 Uiso 1 1 calc R
H57C H 0.4061 0.8191 0.8025 0.203 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'
Dy Dy -0.1892 4.4098 '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'
S S 0.1246 0.1234 '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
O14 Dy1 O25 79.9(2) . .
O14 Dy1 O1 82.1(2) . .
O25 Dy1 O1 72.0(2) . .
O14 Dy1 O10 116.1(2) . .
O25 Dy1 O10 83.4(2) . .
O1 Dy1 O10 146.6(2) . .
O14 Dy1 O5 145.6(2) . .
O25 Dy1 O5 69.2(2) . .
O1 Dy1 O5 74.4(2) . .
O10 Dy1 O5 75.9(2) . .
O14 Dy1 O22 73.1(2) . .
O25 Dy1 O22 128.9(2) . .
O1 Dy1 O22 142.0(2) . .
O10 Dy1 O22 71.4(2) . .
O5 Dy1 O22 138.9(2) . .
O14 Dy1 N3 142.4(2) . .
O25 Dy1 N3 137.6(2) . .
O1 Dy1 N3 105.7(2) . .
O10 Dy1 N3 77.5(2) . .
O5 Dy1 N3 69.5(2) . .
O22 Dy1 N3 79.6(2) . .
O14 Dy1 N1 80.0(2) . .
O25 Dy1 N1 139.2(2) . .
O1 Dy1 N1 70.2(2) . .
O10 Dy1 N1 137.5(2) . .
O5 Dy1 N1 113.9(2) . .
O22 Dy1 N1 77.3(2) . .
N3 Dy1 N1 69.0(3) . .
O12 Dy2 O9 106.7(3) . .
O12 Dy2 O5 139.1(2) . .
O9 Dy2 O5 88.7(2) . .
O12 Dy2 O26 87.6(2) . .
O9 Dy2 O26 145.0(2) . .
O5 Dy2 O26 101.4(2) . .
O12 Dy2 O25 148.3(2) . .
O9 Dy2 O25 82.1(2) . .
O5 Dy2 O25 69.7(2) . .
O26 Dy2 O25 70.5(2) . .
O12 Dy2 O18 76.7(2) . .
O9 Dy2 O18 81.4(2) . .
O5 Dy2 O18 144.0(2) . .
O26 Dy2 O18 70.7(2) . .
O25 Dy2 O18 74.7(2) . .
O12 Dy2 O27 73.1(2) . .
O9 Dy2 O27 74.9(3) . .
O5 Dy2 O27 75.0(2) . .
O26 Dy2 O27 140.1(2) . .
O25 Dy2 O27 137.9(2) . .
O18 Dy2 O27 133.8(2) . .
O12 Dy2 O6 80.6(2) . .
O9 Dy2 O6 142.4(2) . .
O5 Dy2 O6 65.7(2) . .
O26 Dy2 O6 70.3(2) . .
O25 Dy2 O6 111.3(2) . .
O18 Dy2 O6 135.3(2) . .
O27 Dy2 O6 72.3(3) . .
O16 Dy3 O13 113.8(3) . .
O16 Dy3 O1 137.7(2) . .
O13 Dy3 O1 85.2(2) . .
O16 Dy3 O20 76.9(2) . .
O13 Dy3 O20 78.7(2) . .
O1 Dy3 O20 145.4(2) . .
O16 Dy3 O26 83.5(3) . .
O13 Dy3 O26 140.1(2) . .
O1 Dy3 O26 106.2(2) . .
O20 Dy3 O26 70.5(2) . .
O16 Dy3 O29 72.8(3) . .
O13 Dy3 O29 73.4(2) . .
O1 Dy3 O29 77.7(3) . .
O20 Dy3 O29 125.0(2) . .
O26 Dy3 O29 145.8(2) . .
O16 Dy3 O25 147.1(2) . .
O13 Dy3 O25 79.0(2) . .
O1 Dy3 O25 70.6(2) . .
O20 Dy3 O25 76.4(2) . .
O26 Dy3 O25 69.7(2) . .
O29 Dy3 O25 139.3(2) . .
O16 Dy3 O2 78.7(2) . .
O13 Dy3 O2 140.7(2) . .
O1 Dy3 O2 64.9(2) . .
O20 Dy3 O2 140.0(2) . .
O26 Dy3 O2 75.6(2) . .
O29 Dy3 O2 75.8(2) . .
O25 Dy3 O2 111.3(2) . .
O24 Dy4 O15 80.9(3) . .
O24 Dy4 O11 82.4(2) . .
O15 Dy4 O11 138.7(2) . .
O24 Dy4 O26 155.6(2) . .
O15 Dy4 O26 90.5(2) . .
O11 Dy4 O26 89.4(2) . .
O24 Dy4 O28 82.6(2) . .
O15 Dy4 O28 70.2(2) . .
O11 Dy4 O28 70.3(2) . .
O26 Dy4 O28 73.0(2) . .
O24 Dy4 O20 128.8(2) . .
O15 Dy4 O20 73.6(2) . .
O11 Dy4 O20 142.9(2) . .
O26 Dy4 O20 68.9(2) . .
O28 Dy4 O20 126.3(2) . .
O24 Dy4 O17 80.6(2) . .
O15 Dy4 O17 136.7(2) . .
O11 Dy4 O17 76.2(2) . .
O26 Dy4 O17 119.8(2) . .
O28 Dy4 O17 144.2(2) . .
O20 Dy4 O17 88.5(2) . .
O24 Dy4 O18 129.0(2) . .
O15 Dy4 O18 144.8(2) . .
O11 Dy4 O18 71.5(2) . .
O26 Dy4 O18 68.5(2) . .
O28 Dy4 O18 125.0(2) . .
O20 Dy4 O18 72.5(2) . .
O17 Dy4 O18 51.43(19) . .
O24 Dy4 O19 79.1(2) . .
O15 Dy4 O19 73.3(2) . .
O11 Dy4 O19 139.1(2) . .
O26 Dy4 O19 120.4(2) . .
O28 Dy4 O19 141.2(2) . .
O20 Dy4 O19 51.4(2) . .
O17 Dy4 O19 65.0(2) . .
O18 Dy4 O19 92.8(2) . .
O24 Dy4 C43 103.4(3) . .
O15 Dy4 C43 69.5(3) . .
O11 Dy4 C43 151.6(2) . .
O26 Dy4 C43 94.7(2) . .
O28 Dy4 C43 137.6(3) . .
O20 Dy4 C43 25.9(2) . .
O17 Dy4 C43 77.3(2) . .
O18 Dy4 C43 83.9(2) . .
O19 Dy4 C43 25.7(2) . .
O23 Dy5 O3 136.7(2) . .
O23 Dy5 O7 133.7(2) . .
O3 Dy5 O7 69.4(2) . .
O23 Dy5 O21 140.2(2) . .
O3 Dy5 O21 75.3(2) . .
O7 Dy5 O21 71.9(2) . .
O23 Dy5 O19 73.3(2) . .
O3 Dy5 O19 144.5(2) . .
O7 Dy5 O19 105.3(2) . .
O21 Dy5 O19 69.9(2) . .
O23 Dy5 O17 83.0(2) . .
O3 Dy5 O17 93.9(2) . .
O7 Dy5 O17 140.7(2) . .
O21 Dy5 O17 69.5(2) . .
O19 Dy5 O17 67.6(2) . .
O23 Dy5 N5 75.8(3) . .
O3 Dy5 N5 77.9(3) . .
O7 Dy5 N5 75.6(3) . .
O21 Dy5 N5 143.3(2) . .
O19 Dy5 N5 136.4(3) . .
O17 Dy5 N5 137.2(3) . .
O23 Dy5 O4 75.7(2) . .
O3 Dy5 O4 63.4(2) . .
O7 Dy5 O4 126.3(2) . .
O21 Dy5 O4 116.6(2) . .
O19 Dy5 O4 127.9(2) . .
O17 Dy5 O4 67.9(2) . .
N5 Dy5 O4 71.0(3) . .
O23 Dy5 O8 75.9(2) . .
O3 Dy5 O8 127.9(2) . .
O7 Dy5 O8 61.7(2) . .
O21 Dy5 O8 103.9(2) . .
O19 Dy5 O8 69.0(2) . .
O17 Dy5 O8 135.6(2) . .
N5 Dy5 O8 74.1(3) . .
O4 Dy5 O8 139.2(2) . .
O7 Co1 O3 80.3(3) . .
O7 Co1 N6 96.4(3) . .
O3 Co1 N6 96.8(3) . .
O7 Co1 N2 163.6(3) . 2_767
O3 Co1 N2 86.0(3) . 2_767
N6 Co1 N2 94.1(3) . 2_767
O7 Co1 N4 88.2(3) . 2_767
O3 Co1 N4 165.8(3) . 2_767
N6 Co1 N4 92.9(3) . 2_767
N2 Co1 N4 103.8(3) 2_767 2_767
O7 Co1 O22 90.7(2) . 2_767
O3 Co1 O22 91.3(2) . 2_767
N6 Co1 O22 170.1(3) . 2_767
N2 Co1 O22 80.6(3) 2_767 2_767
N4 Co1 O22 80.3(3) 2_767 2_767
N10 Co2 N9 114.7(7) . .
N10 Co2 N7 110.0(6) . .
N9 Co2 N7 106.2(7) . .
N10 Co2 N8 116.5(7) . .
N9 Co2 N8 101.7(7) . .
N7 Co2 N8 106.8(6) . .
N10 Co2 O30 82.4(5) . .
N9 Co2 O30 157.4(5) . .
N7 Co2 O30 79.5(6) . .
N8 Co2 O30 56.0(6) . .
C8 N1 N2 116.8(8) . .
C8 N1 Dy1 129.5(6) . .
N2 N1 Dy1 113.4(5) . .
C9 N2 N1 116.1(8) . .
C9 N2 Co1 126.8(7) . 2_767
N1 N2 Co1 117.0(6) . 2_767
C24 N3 N4 117.0(8) . .
C24 N3 Dy1 131.5(6) . .
N4 N3 Dy1 111.6(5) . .
C25 N4 N3 114.6(8) . .
C25 N4 Co1 125.1(7) . 2_767
N3 N4 Co1 118.1(6) . 2_767
C49 N5 Dy5 172.2(9) . .
C51 N6 Co1 173.1(9) . .
C52 N7 Co2 152.8(16) . .
C53 N8 Co2 153.8(19) . .
C54 N9 Co2 157.9(15) . .
C55 N10 Co2 176.1(13) . .
C1 O1 Dy3 120.3(5) . .
C1 O1 Dy1 130.0(6) . .
Dy3 O1 Dy1 108.0(2) . .
C2 O2 C7 116.2(7) . .
C2 O2 Dy3 114.3(5) . .
C7 O2 Dy3 126.3(6) . .
C15 O3 Co1 127.0(6) . .
C15 O3 Dy5 127.5(6) . .
Co1 O3 Dy5 104.9(3) . .
C14 O4 C16 115.0(8) . .
C14 O4 Dy5 116.7(5) . .
C16 O4 Dy5 123.6(6) . .
C17 O5 Dy2 123.1(6) . .
C17 O5 Dy1 126.2(6) . .
Dy2 O5 Dy1 107.4(2) . .
C18 O6 C23 117.5(7) . .
C18 O6 Dy2 114.7(5) . .
C23 O6 Dy2 124.0(6) . .
C31 O7 Co1 128.7(6) . .
C31 O7 Dy5 127.2(6) . .
Co1 O7 Dy5 103.7(3) . .
C30 O8 C32 115.0(9) . .
C30 O8 Dy5 118.2(6) . .
C32 O8 Dy5 124.9(7) . .
C33 O9 Dy2 126.4(6) . .
C33 O10 Dy1 141.0(6) . .
C35 O11 Dy4 138.0(6) . .
C35 O12 Dy2 138.9(7) . .
C37 O13 Dy3 135.4(6) . .
C37 O14 Dy1 138.6(7) . .
C39 O15 Dy4 135.0(7) . .
C39 O16 Dy3 140.8(7) . .
C41 O17 Dy5 133.3(6) . .
C41 O17 Dy4 94.9(5) . .
Dy5 O17 Dy4 110.8(3) . .
C41 O18 Dy2 153.4(6) . .
C41 O18 Dy4 94.2(5) . .
Dy2 O18 Dy4 104.1(2) . .
C43 O19 Dy5 129.7(6) . .
C43 O19 Dy4 92.9(5) . .
Dy5 O19 Dy4 109.8(3) . .
C43 O20 Dy3 147.2(6) . .
C43 O20 Dy4 96.2(6) . .
Dy3 O20 Dy4 105.6(2) . .
C45 O21 Dy5 145.1(6) . .
C45 O22 Co1 121.2(6) 2_767 2_767
C45 O22 Dy1 129.1(6) 2_767 .
Co1 O22 Dy1 109.6(2) 2_767 .
C47 O23 Dy5 141.8(6) . .
C47 O24 Dy4 134.2(7) . .
Dy1 O25 Dy2 107.3(2) . .
Dy1 O25 Dy3 105.4(2) . .
Dy2 O25 Dy3 106.8(2) . .
Dy1 O25 H25 112.3 . .
Dy2 O25 H25 112.3 . .
Dy3 O25 H25 112.3 . .
Dy2 O26 Dy4 110.1(2) . .
Dy2 O26 Dy3 107.6(2) . .
Dy4 O26 Dy3 109.0(3) . .
Dy2 O26 H26 110.0 . .
Dy4 O26 H26 110.0 . .
Dy3 O26 H26 110.0 . .
Dy3 O29 H29A 109.5 . .
O1 C1 C6 123.2(8) . .
O1 C1 C2 118.9(8) . .
C6 C1 C2 117.9(8) . .
C3 C2 O2 125.1(9) . .
C3 C2 C1 121.9(9) . .
O2 C2 C1 112.9(7) . .
C2 C3 C4 119.6(9) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 120.7(9) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 120.5(10) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C6 C5 119.3(9) . .
C1 C6 C8 123.6(8) . .
C5 C6 C8 117.1(9) . .
O2 C7 H7A 109.5 . .
O2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C6 124.5(9) . .
N1 C8 H8 117.7 . .
C6 C8 H8 117.7 . .
N2 C9 C10 126.8(10) . .
N2 C9 H9 116.6 . .
C10 C9 H9 116.6 . .
C11 C10 C15 118.4(10) . 2_767
C11 C10 C9 119.0(10) . .
C15 C10 C9 122.3(10) 2_767 .
C12 C11 C10 122.8(13) 2_767 .
C12 C11 H11 118.6 2_767 .
C10 C11 H11 118.6 . .
C11 C12 C13 118.4(13) 2_767 .
C11 C12 H12 120.8 2_767 .
C13 C12 H12 120.8 . .
C14 C13 C12 120.1(11) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 O4 124.4(10) . .
C13 C14 C15 121.9(10) . .
O4 C14 C15 113.7(9) . .
O3 C15 C14 118.0(9) . .
O3 C15 C10 123.7(9) . 2_767
C14 C15 C10 118.2(10) . 2_767
O4 C16 H16A 109.5 . .
O4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O5 C17 C22 123.9(8) . .
O5 C17 C18 117.7(8) . .
C22 C17 C18 118.4(8) . .
O6 C18 C17 115.9(8) . .
O6 C18 C19 123.3(9) . .
C17 C18 C19 120.7(9) . .
C20 C19 C18 119.6(10) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 119.8(9) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C21 C22 121.0(9) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C17 C22 C21 120.1(9) . .
C17 C22 C24 122.1(8) . .
C21 C22 C24 117.7(9) . .
O6 C23 H23A 109.5 . .
O6 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O6 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N3 C24 C22 122.3(9) . .
N3 C24 H24 118.9 . .
C22 C24 H24 118.9 . .
N4 C25 C26 128.1(9) . 2_767
N4 C25 H25A 116.0 . .
C26 C25 H25A 116.0 2_767 .
C27 C26 C31 119.9(10) . .
C27 C26 C25 116.9(10) . 2_767
C31 C26 C25 122.8(10) . 2_767
C28 C27 C26 121.1(11) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.4 . .
C27 C28 C29 119.6(11) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C30 C29 C28 120.1(10) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
O8 C30 C29 125.5(10) . .
O8 C30 C31 112.4(9) . .
C29 C30 C31 122.1(10) . .
O7 C31 C26 125.1(9) . .
O7 C31 C30 117.7(9) . .
C26 C31 C30 117.2(9) . .
O8 C32 H32A 109.5 . .
O8 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O8 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O10 C33 O9 124.5(9) . .
O10 C33 C34 117.1(9) . .
O9 C33 C34 118.4(9) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O11 C35 O12 124.1(9) . .
O11 C35 C36 117.8(9) . .
O12 C35 C36 118.0(10) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O14 C37 O13 124.3(10) . .
O14 C37 C38 117.2(10) . .
O13 C37 C38 118.4(10) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O15 C39 O16 123.5(10) . .
O15 C39 C40 119.3(10) . .
O16 C39 C40 117.2(10) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O17 C41 O18 118.9(8) . .
O17 C41 C42 121.4(8) . .
O18 C41 C42 119.7(8) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O19 C43 O20 118.8(9) . .
O19 C43 C44 121.4(9) . .
O20 C43 C44 119.8(9) . .
O19 C43 Dy4 61.4(5) . .
O20 C43 Dy4 57.9(5) . .
C44 C43 Dy4 170.1(7) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O21 C45 O22 124.7(8) . 2_767
O21 C45 C46 115.8(8) . .
O22 C45 C46 119.5(8) 2_767 .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O24 C47 O23 124.6(10) . .
O24 C47 C48 116.4(10) . .
O23 C47 C48 119.0(10) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N5 C49 C50 177.2(13) . .
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 . .
N6 C51 S1 178.9(10) . .
N7 C52 S2 179.2(16) . .
N8 C53 S3 177(2) . .
N9 C54 S4 177.3(14) . .
N10 C55 S5 175.8(16) . .
N11 C56 C57 178(2) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O14 2.304(7) .
Dy1 O25 2.311(6) .
Dy1 O1 2.321(6) .
Dy1 O10 2.327(7) .
Dy1 O5 2.381(6) .
Dy1 O22 2.443(6) .
Dy1 N3 2.476(7) .
Dy1 N1 2.530(7) .
Dy2 O12 2.251(7) .
Dy2 O9 2.289(7) .
Dy2 O5 2.296(6) .
Dy2 O26 2.363(7) .
Dy2 O25 2.370(6) .
Dy2 O18 2.401(6) .
Dy2 O27 2.443(7) .
Dy2 O6 2.538(6) .
Dy3 O16 2.268(7) .
Dy3 O13 2.301(7) .
Dy3 O1 2.312(6) .
Dy3 O20 2.381(6) .
Dy3 O26 2.382(7) .
Dy3 O29 2.389(7) .
Dy3 O25 2.398(6) .
Dy3 O2 2.526(6) .
Dy4 O24 2.277(6) .
Dy4 O15 2.316(7) .
Dy4 O11 2.338(7) .
Dy4 O26 2.374(6) .
Dy4 O28 2.427(6) .
Dy4 O20 2.482(6) .
Dy4 O17 2.508(6) .
Dy4 O18 2.522(6) .
Dy4 O19 2.559(6) .
Dy4 C43 2.912(10) .
Dy5 O23 2.284(6) .
Dy5 O3 2.291(6) .
Dy5 O7 2.345(6) .
Dy5 O21 2.358(6) .
Dy5 O19 2.435(6) .
Dy5 O17 2.457(6) .
Dy5 N5 2.497(8) .
Dy5 O4 2.604(7) .
Dy5 O8 2.623(7) .
Co1 O7 2.034(6) .
Co1 O3 2.058(6) .
Co1 N6 2.064(8) .
Co1 N2 2.098(9) 2_767
Co1 N4 2.120(8) 2_767
Co1 O22 2.196(6) 2_767
Co2 N10 1.919(13) .
Co2 N9 1.933(15) .
Co2 N7 1.969(16) .
Co2 N8 1.975(18) .
Co2 O30 2.325(9) .
S1 C51 1.637(11) .
S2 C52 1.54(2) .
S3 C53 1.626(19) .
S4 C54 1.569(17) .
S5 C55 1.580(18) .
N1 C8 1.297(12) .
N1 N2 1.406(11) .
N2 C9 1.268(13) .
N2 Co1 2.098(8) 2_767
N3 C24 1.285(12) .
N3 N4 1.416(10) .
N4 C25 1.273(13) .
N4 Co1 2.120(8) 2_767
N5 C49 1.142(13) .
N6 C51 1.173(13) .
N7 C52 1.20(2) .
N8 C53 1.19(2) .
N9 C54 1.204(18) .
N10 C55 1.159(18) .
N11 C56 1.14(2) .
O1 C1 1.332(10) .
O2 C2 1.389(11) .
O2 C7 1.436(11) .
O3 C15 1.334(12) .
O4 C14 1.369(12) .
O4 C16 1.428(11) .
O5 C17 1.353(10) .
O6 C18 1.386(11) .
O6 C23 1.453(11) .
O7 C31 1.312(11) .
O8 C30 1.355(12) .
O8 C32 1.425(12) .
O9 C33 1.260(11) .
O10 C33 1.236(12) .
O11 C35 1.243(12) .
O12 C35 1.270(11) .
O13 C37 1.260(12) .
O14 C37 1.248(12) .
O15 C39 1.261(13) .
O16 C39 1.265(12) .
O17 C41 1.265(11) .
O18 C41 1.270(11) .
O19 C43 1.264(11) .
O20 C43 1.279(11) .
O21 C45 1.240(11) .
O22 C45 1.263(11) 2_767
O22 Co1 2.196(6) 2_767
O23 C47 1.266(12) .
O24 C47 1.248(12) .
O25 H25 1.0000 .
O26 H26 1.0000 .
O29 H29A 0.8400 .
C1 C6 1.411(13) .
C1 C2 1.413(13) .
C2 C3 1.368(13) .
C3 C4 1.393(15) .
C3 H3 0.9500 .
C4 C5 1.365(15) .
C4 H4 0.9500 .
C5 C6 1.420(13) .
C5 H5 0.9500 .
C6 C8 1.421(14) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8 0.9500 .
C9 C10 1.453(14) .
C9 H9 0.9500 .
C10 C11 1.377(16) .
C10 C15 1.417(15) 2_767
C11 C12 1.375(19) 2_767
C11 H11 0.9500 .
C12 C11 1.375(19) 2_767
C12 C13 1.412(19) .
C12 H12 0.9500 .
C13 C14 1.343(15) .
C13 H13 0.9500 .
C14 C15 1.410(14) .
C15 C10 1.417(15) 2_767
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C22 1.376(13) .
C17 C18 1.393(13) .
C18 C19 1.400(13) .
C19 C20 1.368(14) .
C19 H19 0.9500 .
C20 C21 1.370(15) .
C20 H20 0.9500 .
C21 C22 1.393(13) .
C21 H21 0.9500 .
C22 C24 1.477(14) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24 0.9500 .
C25 C26 1.436(14) 2_767
C25 H25A 0.9500 .
C26 C27 1.402(15) .
C26 C31 1.425(14) .
C26 C25 1.436(14) 2_767
C27 C28 1.380(16) .
C27 H27 0.9500 .
C28 C29 1.415(16) .
C28 H28 0.9500 .
C29 C30 1.357(15) .
C29 H29 0.9500 .
C30 C31 1.428(14) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.516(15) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.490(16) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.479(15) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.504(15) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.472(14) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.498(14) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 O22 1.263(10) 2_767
C45 C46 1.516(13) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.512(15) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.474(16) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C56 C57 1.47(2) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
