#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107176.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_7107176
loop_
_publ_author_name
'Haiquan Tian'
'Lang Zhao'
'Yun-Nan Guo'
'Yang Guo'
'Jinkui Tang'
'Zhiliang Liu'
_publ_section_title
;
 Quadruple-CO3²⁻ bridged octanuclear dysprosium(III) compound showing
 single-molecule magnet behaviour
;
_journal_name_full               Chem.Commun.
_journal_page_first              708
_journal_paper_doi               10.1039/c1cc15814g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C118 H140 Dy8 N32 O56'
_chemical_formula_weight         4202.62
_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                 117.4650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.0303(14)
_cell_length_b                   18.2012(8)
_cell_length_c                   28.6372(13)
_cell_measurement_temperature    296(2)
_cell_volume                     14351.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36111
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    4.211
_exptl_absorpt_correction_T_max  0.5346
_exptl_absorpt_correction_T_min  0.3851
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8192
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.351
_refine_diff_density_min         -2.100
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         12751
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0535
_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)+(0.0775P)²+13.8018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                8710
_reflns_number_total             12751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15814g.txt
_cod_data_source_block           tianhq018_0m
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7107176
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
Dy1 Dy 0.115308(19) 0.15028(2) 0.72746(2) 0.02169(14) Uani 1 1 d .
Dy2 Dy 0.117794(19) 0.34918(2) 0.784540(19) 0.02007(14) Uani 1 1 d .
Dy3 Dy 0.08391(2) 0.34044(2) 0.90293(2) 0.02119(14) Uani 1 1 d .
Dy4 Dy 0.024734(19) 0.13996(2) 0.87636(2) 0.02092(14) Uani 1 1 d .
O1 O 0.1951(3) 0.1463(4) 0.7803(3) 0.037(2) Uani 1 1 d .
O2 O 0.0583(3) 0.0935(4) 0.6492(3) 0.0247(17) Uani 1 1 d .
O3 O 0.0815(3) 0.0671(4) 0.7653(3) 0.0285(18) Uani 1 1 d .
O4 O 0.2814(3) 0.1892(5) 0.8527(4) 0.056(3) Uani 1 1 d .
O5 O 0.1328(3) 0.2763(4) 0.7237(3) 0.0243(17) Uani 1 1 d .
O6 O 0.0758(3) 0.4537(3) 0.7729(3) 0.0242(17) Uani 1 1 d .
O7 O 0.0483(3) 0.5576(4) 0.8161(3) 0.0302(19) Uani 1 1 d .
O8 O 0.1378(3) 0.3908(4) 0.8744(3) 0.0263(18) Uani 1 1 d .
O9 O 0.0689(3) 0.3516(4) 0.9703(3) 0.035(2) Uani 1 1 d .
O10 O 0.0277(4) 0.3174(5) 1.0299(4) 0.056(3) Uani 1 1 d .
O11 O 0.0961(3) 0.2135(4) 0.9253(3) 0.0273(18) Uani 1 1 d .
O12 O 0.0173(3) 0.0365(4) 0.8315(3) 0.0266(18) Uani 1 1 d .
O13 O -0.0418(3) -0.0679(4) 0.7751(3) 0.035(2) Uani 1 1 d .
O14 O 0.0602(3) 0.1672(4) 0.8211(3) 0.0230(17) Uani 1 1 d .
O15 O 0.0769(3) 0.2882(3) 0.8261(3) 0.0239(17) Uani 1 1 d .
O16 O 0.1140(3) 0.2135(3) 0.7973(3) 0.0217(17) Uani 1 1 d .
O17 O 0.0105(3) 0.2762(4) 0.8667(3) 0.0215(17) Uani 1 1 d .
O18 O -0.0416(3) 0.3228(3) 0.7887(3) 0.0227(17) Uani 1 1 d .
O19 O 0.1995(3) 0.2955(4) 0.8282(3) 0.0314(19) Uani 1 1 d .
O20 O 0.0267(3) 0.4227(4) 0.8425(3) 0.0275(18) Uani 1 1 d .
O21 O 0.0217(3) 0.1899(4) 0.9555(3) 0.040(2) Uani 1 1 d .
O22 O -0.0388(3) 0.2029(3) 0.8070(3) 0.0244(17) Uani 1 1 d .
O23 O 0.1975(11) 0.320(2) 0.5150(12) 0.243(12) Uani 1 1 d U
H23 H 0.1883 0.3266 0.5373 0.364 Uiso 1 1 calc R
O24 O 0.1649(5) 0.9941(5) 0.5737(5) 0.079(4) Uani 1 1 d .
H24 H 0.1851 0.9975 0.5628 0.119 Uiso 1 1 calc R
O25 O 0.2405(8) 0.9310(14) 0.9623(7) 0.193(11) Uani 1 1 d .
H25 H 0.2688 0.9280 0.9851 0.289 Uiso 1 1 calc R
O26 O 0.2653(8) 0.3115(14) 0.7688(11) 0.208(12) Uani 1 1 d .
H26A H 0.2676 0.2948 0.7965 0.312 Uiso 1 1 calc .
O28 O 0.2253(4) 0.0250(5) 0.0261(4) 0.072(3) Uani 1 1 d .
N1 N 0.1413(4) 0.0302(5) 0.7096(4) 0.031(2) Uani 1 1 d D
N2 N 0.1077(4) -0.0124(5) 0.6677(4) 0.032(2) Uani 1 1 d D
N3 N 0.1415(4) 0.1869(5) 0.6559(4) 0.031(2) Uani 1 1 d .
N4 N 0.1596(6) 0.2416(6) 0.5753(5) 0.070(4) Uani 1 1 d .
N5 N 0.1280(4) 0.3777(5) 0.6723(4) 0.033(2) Uani 1 1 d .
N6 N 0.1182(3) 0.4171(5) 0.7088(4) 0.027(2) Uani 1 1 d .
N7 N 0.1177(3) 0.4607(5) 0.9418(4) 0.031(2) Uani 1 1 d .
N8 N 0.1458(4) 0.4996(5) 0.9215(4) 0.032(2) Uani 1 1 d .
N9 N 0.1838(3) 0.4534(5) 0.8257(4) 0.028(2) Uani 1 1 d .
N10 N 0.2242(5) 0.5933(6) 0.8541(5) 0.053(3) Uani 1 1 d .
N11 N 0.1048(3) 0.0729(4) 0.9206(3) 0.025(2) Uani 1 1 d .
N12 N 0.1471(4) 0.1120(5) 0.9566(4) 0.031(2) Uani 1 1 d .
N13 N 0.1687(3) 0.3044(5) 0.9797(4) 0.027(2) Uani 1 1 d .
N14 N 0.2521(4) 0.2534(5) 1.0665(4) 0.038(3) Uani 1 1 d .
N15 N 0.0136(3) 0.0300(5) 0.9317(4) 0.029(2) Uani 1 1 d .
N16 N -0.0003(4) -0.1060(6) 0.9698(4) 0.051(3) Uani 1 1 d .
C1 C 0.2293(5) 0.0963(7) 0.7993(5) 0.038(3) Uani 1 1 d .
C2 C 0.2764(5) 0.1159(6) 0.8402(5) 0.039(3) Uani 1 1 d .
C3 C 0.3122(5) 0.0658(6) 0.8650(5) 0.039(3) Uani 1 1 d .
H3 H 0.3419 0.0808 0.8921 0.047 Uiso 1 1 calc R
C4 C 0.3048(5) -0.0092(7) 0.8499(6) 0.048(4) Uani 1 1 d .
H4 H 0.3289 -0.0434 0.8686 0.057 Uiso 1 1 calc R
C5 C 0.2617(5) -0.0321(8) 0.8074(5) 0.044(3) Uani 1 1 d .
H5 H 0.2577 -0.0804 0.7955 0.052 Uiso 1 1 calc R
C6 C 0.2232(5) 0.0223(7) 0.7820(5) 0.037(3) Uani 1 1 d .
C7 C 0.1794(5) -0.0060(6) 0.7373(5) 0.036(3) Uani 1 1 d .
H7 H 0.1797 -0.0551 0.7285 0.043 Uiso 1 1 calc R
C8 C 0.0669(5) 0.0253(6) 0.6398(4) 0.028(3) Uani 1 1 d .
C9 C 0.3306(5) 0.2132(7) 0.8848(6) 0.056(4) Uani 1 1 d .
H9A H 0.3418 0.1959 0.9201 0.084 Uiso 1 1 calc .
H9B H 0.3318 0.2659 0.8848 0.084 Uiso 1 1 calc .
H9C H 0.3511 0.1939 0.8708 0.084 Uiso 1 1 calc .
C10 C 0.1495(4) 0.1419(6) 0.6233(5) 0.033(3) Uani 1 1 d .
H10 H 0.1486 0.0913 0.6271 0.039 Uiso 1 1 calc R
C11 C 0.1593(6) 0.1702(7) 0.5839(6) 0.053(4) Uani 1 1 d .
H11 H 0.1658 0.1376 0.5629 0.063 Uiso 1 1 calc R
C12 C 0.1525(6) 0.2841(7) 0.6079(6) 0.054(4) Uani 1 1 d .
H12 H 0.1540 0.3347 0.6041 0.065 Uiso 1 1 calc R
C13 C 0.1429(5) 0.2586(6) 0.6478(4) 0.032(3) Uani 1 1 d .
C14 C 0.1340(4) 0.3068(5) 0.6837(4) 0.024(3) Uani 1 1 d .
C15 C 0.1110(5) 0.4847(5) 0.6970(4) 0.029(3) Uani 1 1 d .
H15 H 0.1138 0.4997 0.6675 0.035 Uiso 1 1 calc R
C16 C 0.0990(4) 0.5402(6) 0.7241(4) 0.027(3) Uani 1 1 d .
C17 C 0.1022(5) 0.6154(6) 0.7128(5) 0.035(3) Uani 1 1 d .
H17 H 0.1128 0.6278 0.6884 0.042 Uiso 1 1 calc R
C18 C 0.0899(5) 0.6693(6) 0.7371(5) 0.036(3) Uani 1 1 d .
H18 H 0.0931 0.7181 0.7296 0.044 Uiso 1 1 calc R
C19 C 0.0728(5) 0.6530(6) 0.7729(5) 0.032(3) Uani 1 1 d .
H19 H 0.0661 0.6910 0.7903 0.039 Uiso 1 1 calc R
C20 C 0.0655(4) 0.5805(6) 0.7829(5) 0.032(3) Uani 1 1 d .
C21 C 0.0804(4) 0.5215(5) 0.7603(4) 0.026(3) Uani 1 1 d .
C22 C 0.0411(5) 0.6099(6) 0.8496(5) 0.045(4) Uani 1 1 d .
H22A H 0.0719 0.6296 0.8745 0.068 Uiso 1 1 calc R
H22B H 0.0259 0.5860 0.8681 0.068 Uiso 1 1 calc R
H22C H 0.0207 0.6491 0.8285 0.068 Uiso 1 1 calc R
C23 C 0.2103(5) 0.4817(6) 0.8045(5) 0.034(3) Uani 1 1 d .
H23A H 0.2157 0.4543 0.7803 0.041 Uiso 1 1 calc R
C24 C 0.2299(5) 0.5519(8) 0.8179(6) 0.052(4) Uani 1 1 d .
H24A H 0.2474 0.5710 0.8017 0.063 Uiso 1 1 calc R
C25 C 0.1808(4) 0.4930(6) 0.8631(4) 0.025(3) Uani 1 1 d .
C26 C 0.1996(5) 0.5638(7) 0.8760(5) 0.038(3) Uani 1 1 d .
H26 H 0.1946 0.5905 0.9007 0.046 Uiso 1 1 calc R
C27 C 0.1523(4) 0.4591(6) 0.8875(4) 0.031(3) Uani 1 1 d .
C28 C 0.1101(5) 0.4999(6) 0.9745(5) 0.038(3) Uani 1 1 d .
H28 H 0.1229 0.5472 0.9813 0.046 Uiso 1 1 calc R
C29 C 0.0833(4) 0.4763(6) 1.0014(4) 0.030(3) Uani 1 1 d .
C30 C 0.0761(5) 0.5301(7) 1.0331(5) 0.044(3) Uani 1 1 d .
H30 H 0.0868 0.5778 1.0333 0.052 Uiso 1 1 calc R
C31 C 0.0537(5) 0.5139(8) 1.0635(5) 0.046(4) Uani 1 1 d .
H31 H 0.0492 0.5499 1.0840 0.055 Uiso 1 1 calc R
C32 C 0.0381(5) 0.4428(8) 1.0629(5) 0.047(4) Uani 1 1 d .
H32 H 0.0229 0.4310 1.0833 0.056 Uiso 1 1 calc R
C33 C 0.0445(5) 0.3893(7) 1.0332(5) 0.037(3) Uani 1 1 d .
C34 C 0.0658(5) 0.4053(7) 1.0006(5) 0.036(3) Uani 1 1 d .
C35 C 0.0022(7) 0.3009(8) 1.0589(6) 0.069(5) Uani 1 1 d .
H35A H 0.0251 0.2935 1.0952 0.104 Uiso 1 1 calc R
H35B H -0.0166 0.2570 1.0451 0.104 Uiso 1 1 calc R
H35C H -0.0190 0.3410 1.0560 0.104 Uiso 1 1 calc R
C36 C 0.2038(5) 0.3495(6) 1.0114(5) 0.035(3) Uani 1 1 d .
H36 H 0.2010 0.3996 1.0040 0.042 Uiso 1 1 calc R
C37 C 0.2444(5) 0.3236(7) 1.0551(5) 0.038(3) Uani 1 1 d .
H37 H 0.2672 0.3574 1.0773 0.046 Uiso 1 1 calc R
C38 C 0.2184(5) 0.2073(6) 1.0343(5) 0.035(3) Uani 1 1 d .
H38 H 0.2228 0.1572 1.0411 0.042 Uiso 1 1 calc R
C39 C 0.1765(4) 0.2317(6) 0.9904(4) 0.027(3) Uani 1 1 d .
C40 C 0.1372(4) 0.1829(6) 0.9548(4) 0.022(2) Uani 1 1 d .
C41 C 0.1142(5) 0.0058(6) 0.9164(5) 0.034(3) Uani 1 1 d .
H41 H 0.1464 -0.0088 0.9353 0.041 Uiso 1 1 calc R
C42 C 0.0800(5) -0.0498(6) 0.8855(5) 0.037(3) Uani 1 1 d .
C43 C 0.0923(6) -0.1258(6) 0.8952(6) 0.049(4) Uani 1 1 d .
H43 H 0.1233 -0.1391 0.9205 0.058 Uiso 1 1 calc R
C44 C 0.0600(6) -0.1787(7) 0.8682(6) 0.054(4) Uani 1 1 d .
H44 H 0.0684 -0.2276 0.8773 0.065 Uiso 1 1 calc R
C45 C 0.0150(5) -0.1626(6) 0.8276(5) 0.042(3) Uani 1 1 d .
H45 H -0.0062 -0.2003 0.8090 0.051 Uiso 1 1 calc R
C46 C 0.0012(5) -0.0902(6) 0.8147(5) 0.036(3) Uani 1 1 d .
C47 C 0.0329(4) -0.0312(5) 0.8439(4) 0.028(3) Uani 1 1 d .
C48 C -0.0797(5) -0.1205(6) 0.7491(6) 0.048(4) Uani 1 1 d .
H48A H -0.0868 -0.1446 0.7745 0.072 Uiso 1 1 calc R
H48B H -0.0693 -0.1562 0.7317 0.072 Uiso 1 1 calc R
H48C H -0.1082 -0.0960 0.7236 0.072 Uiso 1 1 calc R
C49 C -0.0277(5) -0.0095(6) 0.9066(5) 0.031(3) Uani 1 1 d .
C50 C -0.0327(5) -0.0786(7) 0.9257(5) 0.040(3) Uani 1 1 d .
H50 H -0.0606 -0.1058 0.9058 0.048 Uiso 1 1 calc R
C51 C 0.0415(5) -0.0658(7) 0.9949(5) 0.048(4) Uani 1 1 d .
H51 H 0.0660 -0.0842 1.0261 0.058 Uiso 1 1 calc R
C52 C 0.0496(5) 0.0013(7) 0.9765(5) 0.041(3) Uani 1 1 d .
H52 H 0.0790 0.0259 0.9947 0.049 Uiso 1 1 calc R
C53 C -0.0239(4) 0.2703(5) 0.8203(4) 0.024(3) Uani 1 1 d .
C54 C 0.0830(4) 0.2202(5) 0.8150(4) 0.019(2) Uani 1 1 d .
C55 C 0.161(3) 0.3000(18) 0.4708(13) 0.46(6) Uani 1 1 d .
H55A H 0.1542 0.2486 0.4721 0.697 Uiso 1 1 calc .
H55B H 0.1682 0.3088 0.4423 0.697 Uiso 1 1 calc .
H55C H 0.1326 0.3280 0.4654 0.697 Uiso 1 1 calc .
C56 C 0.1679(6) 0.9230(9) 0.5958(6) 0.073(5) Uani 1 1 d U
H56A H 0.2013 0.9109 0.6182 0.109 Uiso 1 1 calc R
H56B H 0.1540 0.8873 0.5681 0.109 Uiso 1 1 calc R
H56C H 0.1504 0.9228 0.6161 0.109 Uiso 1 1 calc R
C57 C 0.2390(14) 0.9551(17) 0.9150(12) 0.22(2) Uani 1 1 d .
H57A H 0.2165 0.9952 0.9010 0.333 Uiso 1 1 calc R
H57B H 0.2286 0.9154 0.8901 0.333 Uiso 1 1 calc R
H57C H 0.2707 0.9711 0.9215 0.333 Uiso 1 1 calc R
C58 C 0.2803(12) 0.2557(17) 0.7426(13) 0.195(17) Uani 1 1 d .
H58A H 0.2826 0.2774 0.7132 0.293 Uiso 1 1 calc R
H58B H 0.2568 0.2167 0.7303 0.293 Uiso 1 1 calc R
H58C H 0.3113 0.2362 0.7670 0.293 Uiso 1 1 calc R
O27 O 0.2685(19) 0.247(2) 0.6190(17) 0.41(2) Uiso 1 1 d .
H27 H 0.2521 0.2720 0.5930 0.608 Uiso 1 1 calc .
C59 C 0.3216(19) 0.266(3) 0.6396(18) 0.26(2) Uiso 1 1 d .
H59A H 0.3283 0.3116 0.6586 0.384 Uiso 1 1 calc .
H59B H 0.3289 0.2710 0.6106 0.384 Uiso 1 1 calc .
H59C H 0.3412 0.2278 0.6626 0.384 Uiso 1 1 calc .
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'
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
O1 Dy1 O22 154.4(3) . 2_556
O1 Dy1 O16 83.5(3) . .
O22 Dy1 O16 75.0(2) 2_556 .
O1 Dy1 O2 137.9(3) . .
O22 Dy1 O2 66.7(2) 2_556 .
O16 Dy1 O2 137.1(3) . .
O1 Dy1 O3 104.9(3) . .
O22 Dy1 O3 82.9(3) 2_556 .
O16 Dy1 O3 74.7(2) . .
O2 Dy1 O3 81.9(3) . .
O1 Dy1 O5 81.8(3) . .
O22 Dy1 O5 77.9(2) 2_556 .
O16 Dy1 O5 69.8(2) . .
O2 Dy1 O5 117.9(2) . .
O3 Dy1 O5 142.9(2) . .
O1 Dy1 N1 75.2(3) . .
O22 Dy1 N1 130.4(3) 2_556 .
O16 Dy1 N1 139.0(3) . .
O2 Dy1 N1 65.6(3) . .
O3 Dy1 N1 77.6(3) . .
O5 Dy1 N1 138.2(3) . .
O1 Dy1 N3 83.7(3) . .
O22 Dy1 N3 100.9(3) 2_556 .
O16 Dy1 N3 133.1(3) . .
O2 Dy1 N3 74.6(3) . .
O3 Dy1 N3 152.2(3) . .
O5 Dy1 N3 63.8(3) . .
N1 Dy1 N3 79.3(3) . .
O1 Dy1 Dy2 86.9(2) . .
O22 Dy1 Dy2 67.58(16) 2_556 .
O16 Dy1 Dy2 36.54(15) . .
O2 Dy1 Dy2 131.04(17) . .
O3 Dy1 Dy2 108.89(17) . .
O5 Dy1 Dy2 34.16(17) . .
N1 Dy1 Dy2 162.0(2) . .
N3 Dy1 Dy2 97.85(19) . .
O1 Dy1 Dy4 173.6(2) . 2_556
O22 Dy1 Dy4 31.79(16) 2_556 2_556
O16 Dy1 Dy4 102.71(19) . 2_556
O2 Dy1 Dy4 35.70(17) . 2_556
O3 Dy1 Dy4 75.52(19) . 2_556
O5 Dy1 Dy4 101.86(18) . 2_556
N1 Dy1 Dy4 98.8(2) . 2_556
N3 Dy1 Dy4 93.1(2) . 2_556
Dy2 Dy1 Dy4 99.104(15) . 2_556
O6 Dy2 O18 76.5(2) . 2_556
O6 Dy2 O15 93.6(2) . .
O18 Dy2 O15 78.7(3) 2_556 .
O6 Dy2 O5 130.9(2) . .
O18 Dy2 O5 72.2(2) 2_556 .
O15 Dy2 O5 115.6(2) . .
O6 Dy2 O19 143.8(3) . .
O18 Dy2 O19 138.0(2) 2_556 .
O15 Dy2 O19 102.9(3) . .
O5 Dy2 O19 69.4(3) . .
O6 Dy2 O8 75.2(2) . .
O18 Dy2 O8 130.6(3) 2_556 .
O15 Dy2 O8 63.7(2) . .
O5 Dy2 O8 152.3(2) . .
O19 Dy2 O8 83.5(3) . .
O6 Dy2 N6 71.8(3) . .
O18 Dy2 N6 74.6(3) 2_556 .
O15 Dy2 N6 151.9(3) . .
O5 Dy2 N6 64.1(3) . .
O19 Dy2 N6 102.8(3) . .
O8 Dy2 N6 130.7(3) . .
O6 Dy2 O16 142.6(3) . .
O18 Dy2 O16 80.5(2) 2_556 .
O15 Dy2 O16 52.8(2) . .
O5 Dy2 O16 66.4(2) . .
O19 Dy2 O16 68.9(2) . .
O8 Dy2 O16 99.0(2) . .
N6 Dy2 O16 129.2(3) . .
O6 Dy2 N9 74.6(3) . .
O18 Dy2 N9 142.3(3) 2_556 .
O15 Dy2 N9 126.5(3) . .
O5 Dy2 N9 110.6(3) . .
O19 Dy2 N9 69.6(3) . .
O8 Dy2 N9 62.8(3) . .
N6 Dy2 N9 73.7(3) . .
O16 Dy2 N9 136.2(3) . .
O6 Dy2 C54 117.5(3) . .
O18 Dy2 C54 75.1(3) 2_556 .
O15 Dy2 C54 26.8(3) . .
O5 Dy2 C54 89.7(3) . .
O19 Dy2 C54 88.0(3) . .
O8 Dy2 C54 83.3(3) . .
N6 Dy2 C54 144.8(3) . .
O16 Dy2 C54 26.4(3) . .
N9 Dy2 C54 140.6(3) . .
O6 Dy2 Dy1 144.61(18) . .
O18 Dy2 Dy1 68.20(15) 2_556 .
O15 Dy2 Dy1 82.33(15) . .
O5 Dy2 Dy1 33.71(16) . .
O19 Dy2 Dy1 70.43(17) . .
O8 Dy2 Dy1 131.14(16) . .
N6 Dy2 Dy1 95.8(2) . .
O16 Dy2 Dy1 33.48(16) . .
N9 Dy2 Dy1 134.9(2) . .
C54 Dy2 Dy1 56.0(2) . .
O6 Dy2 Dy3 78.27(18) . .
O18 Dy2 Dy3 101.38(18) 2_556 .
O15 Dy2 Dy3 31.25(16) . .
O5 Dy2 Dy3 144.14(16) . .
O19 Dy2 Dy3 99.61(18) . .
O8 Dy2 Dy3 33.43(18) . .
N6 Dy2 Dy3 149.9(2) . .
O16 Dy2 Dy3 77.79(16) . .
N9 Dy2 Dy3 95.9(2) . .
C54 Dy2 Dy3 55.1(2) . .
Dy1 Dy2 Dy3 110.608(15) . .
O9 Dy3 O15 155.5(3) . .
O9 Dy3 O17 83.0(3) . .
O15 Dy3 O17 74.2(3) . .
O9 Dy3 O20 101.2(3) . .
O15 Dy3 O20 81.6(3) . .
O17 Dy3 O20 75.0(2) . .
O9 Dy3 O8 137.8(3) . .
O15 Dy3 O8 66.4(2) . .
O17 Dy3 O8 138.0(2) . .
O20 Dy3 O8 85.1(3) . .
O9 Dy3 O11 85.7(3) . .
O15 Dy3 O11 77.9(2) . .
O17 Dy3 O11 68.6(2) . .
O20 Dy3 O11 141.8(2) . .
O8 Dy3 O11 114.8(3) . .
O9 Dy3 N7 74.9(3) . .
O15 Dy3 N7 128.9(3) . .
O17 Dy3 N7 140.5(3) . .
O20 Dy3 N7 77.7(3) . .
O8 Dy3 N7 65.7(3) . .
O11 Dy3 N7 139.5(3) . .
O9 Dy3 N13 79.8(3) . .
O15 Dy3 N13 108.2(3) . .
O17 Dy3 N13 130.1(2) . .
O20 Dy3 N13 154.3(3) . .
O8 Dy3 N13 77.8(3) . .
O11 Dy3 N13 63.7(3) . .
N7 Dy3 N13 77.8(3) . .
O9 Dy3 Dy2 171.98(19) . .
O15 Dy3 Dy2 32.18(17) . .
O17 Dy3 Dy2 103.16(17) . .
O20 Dy3 Dy2 75.85(18) . .
O8 Dy3 Dy2 35.25(17) . .
O11 Dy3 Dy2 101.28(19) . .
N7 Dy3 Dy2 97.1(2) . .
N13 Dy3 Dy2 99.6(2) . .
O9 Dy3 Dy4 89.23(19) . .
O15 Dy3 Dy4 67.10(17) . .
O17 Dy3 Dy4 35.89(16) . .
O20 Dy3 Dy4 108.41(17) . .
O8 Dy3 Dy4 128.72(16) . .
O11 Dy3 Dy4 33.61(18) . .
N7 Dy3 Dy4 163.9(2) . .
N13 Dy3 Dy4 97.27(19) . .
Dy2 Dy3 Dy4 98.776(14) . .
O12 Dy4 O22 95.8(2) . .
O12 Dy4 O14 75.3(2) . .
O22 Dy4 O14 78.5(3) . .
O12 Dy4 O11 128.8(3) . .
O22 Dy4 O11 114.1(2) . .
O14 Dy4 O11 71.6(3) . .
O12 Dy4 O2 74.1(3) . 2_556
O22 Dy4 O2 64.2(2) . 2_556
O14 Dy4 O2 128.1(2) . 2_556
O11 Dy4 O2 155.9(3) . 2_556
O12 Dy4 O21 142.9(3) . .
O22 Dy4 O21 102.8(3) . .
O14 Dy4 O21 139.5(3) . .
O11 Dy4 O21 71.2(3) . .
O2 Dy4 O21 85.5(3) 2_556 .
O12 Dy4 O17 143.4(2) . .
O22 Dy4 O17 52.4(2) . .
O14 Dy4 O17 80.3(2) . .
O11 Dy4 O17 65.4(2) . .
O2 Dy4 O17 101.4(2) 2_556 .
O21 Dy4 O17 70.2(2) . .
O12 Dy4 N11 72.4(3) . .
O22 Dy4 N11 155.2(3) . .
O14 Dy4 N11 77.5(3) . .
O11 Dy4 N11 63.2(3) . .
O2 Dy4 N11 129.2(2) 2_556 .
O21 Dy4 N11 99.3(3) . .
O17 Dy4 N11 128.0(3) . .
O12 Dy4 N15 72.7(3) . .
O22 Dy4 N15 125.3(3) . .
O14 Dy4 N15 141.5(3) . .
O11 Dy4 N15 114.0(3) . .
O2 Dy4 N15 61.2(3) 2_556 .
O21 Dy4 N15 70.3(3) . .
O17 Dy4 N15 137.8(3) . .
N11 Dy4 N15 72.9(3) . .
O12 Dy4 C53 119.1(3) . .
O22 Dy4 C53 26.6(3) . .
O14 Dy4 C53 74.9(3) . .
O11 Dy4 C53 88.3(3) . .
O2 Dy4 C53 84.8(3) 2_556 .
O21 Dy4 C53 88.6(3) . .
O17 Dy4 C53 26.1(3) . .
N11 Dy4 C53 145.3(3) . .
N15 Dy4 C53 140.5(3) . .
O12 Dy4 Dy1 79.8(2) . 2_556
O22 Dy4 Dy1 31.23(17) . 2_556
O14 Dy4 Dy1 100.09(18) . 2_556
O11 Dy4 Dy1 143.39(16) . 2_556
O2 Dy4 Dy1 33.69(15) 2_556 2_556
O21 Dy4 Dy1 100.2(2) . 2_556
O17 Dy4 Dy1 78.15(16) . 2_556
N11 Dy4 Dy1 151.8(2) . 2_556
N15 Dy4 Dy1 94.8(2) . 2_556
C53 Dy4 Dy1 55.4(2) . 2_556
O12 Dy4 Dy3 142.77(19) . .
O22 Dy4 Dy3 81.30(16) . .
O14 Dy4 Dy3 67.69(16) . .
O11 Dy4 Dy3 33.19(16) . .
O2 Dy4 Dy3 133.70(15) 2_556 .
O21 Dy4 Dy3 72.53(18) . .
O17 Dy4 Dy3 33.06(17) . .
N11 Dy4 Dy3 94.98(19) . .
N15 Dy4 Dy3 138.1(2) . .
C53 Dy4 Dy3 55.2(2) . .
Dy1 Dy4 Dy3 110.279(15) 2_556 .
C1 O1 Dy1 137.6(7) . .
C8 O2 Dy1 118.1(7) . .
C8 O2 Dy4 122.6(7) . 2_556
Dy1 O2 Dy4 110.6(3) . 2_556
C2 O4 C9 114.9(10) . .
C14 O5 Dy1 123.9(6) . .
C14 O5 Dy2 120.2(6) . .
Dy1 O5 Dy2 112.1(3) . .
C21 O6 Dy2 135.1(7) . .
C20 O7 C22 119.8(9) . .
C27 O8 Dy3 118.2(7) . .
C27 O8 Dy2 118.3(6) . .
Dy3 O8 Dy2 111.3(3) . .
C34 O9 Dy3 138.2(7) . .
C33 O10 C35 116.9(10) . .
C40 O11 Dy3 125.6(7) . .
C40 O11 Dy4 120.6(6) . .
Dy3 O11 Dy4 113.2(3) . .
C47 O12 Dy4 135.2(7) . .
C46 O13 C48 119.3(9) . .
C54 O14 Dy4 136.2(6) . .
C54 O15 Dy3 131.0(6) . .
C54 O15 Dy2 98.7(6) . .
Dy3 O15 Dy2 116.6(3) . .
C54 O16 Dy1 134.4(6) . .
C54 O16 Dy2 93.3(5) . .
Dy1 O16 Dy2 110.0(3) . .
C53 O17 Dy3 133.2(6) . .
C53 O17 Dy4 93.0(6) . .
Dy3 O17 Dy4 111.0(3) . .
C53 O18 Dy2 135.8(7) . 2_556
C53 O22 Dy1 132.0(7) . 2_556
C53 O22 Dy4 99.5(6) . .
Dy1 O22 Dy4 117.0(3) 2_556 .
C7 N1 N2 111.1(9) . .
C7 N1 Dy1 129.3(8) . .
N2 N1 Dy1 118.8(7) . .
C8 N2 N1 110.7(9) . .
C13 N3 C10 116.3(10) . .
C13 N3 Dy1 115.7(7) . .
C10 N3 Dy1 127.7(7) . .
C12 N4 C11 115.4(12) . .
C14 N5 N6 111.5(9) . .
C15 N6 N5 111.6(9) . .
C15 N6 Dy2 129.7(8) . .
N5 N6 Dy2 118.7(6) . .
C28 N7 N8 111.7(9) . .
C28 N7 Dy3 129.9(8) . .
N8 N7 Dy3 117.9(6) . .
C27 N8 N7 110.7(9) . .
C25 N9 C23 116.4(9) . .
C25 N9 Dy2 114.9(7) . .
C23 N9 Dy2 126.1(7) . .
C26 N10 C24 116.7(11) . .
C41 N11 N12 111.8(10) . .
C41 N11 Dy4 129.2(8) . .
N12 N11 Dy4 119.1(6) . .
C40 N12 N11 109.7(9) . .
C36 N13 C39 116.5(10) . .
C36 N13 Dy3 127.3(7) . .
C39 N13 Dy3 116.0(7) . .
C37 N14 C38 116.6(11) . .
C49 N15 C52 117.6(10) . .
C49 N15 Dy4 115.6(7) . .
C52 N15 Dy4 125.0(8) . .
C50 N16 C51 115.2(11) . .
O1 C1 C6 124.2(12) . .
O1 C1 C2 119.5(11) . .
C6 C1 C2 116.4(11) . .
C3 C2 O4 123.4(12) . .
C3 C2 C1 122.7(11) . .
O4 C2 C1 113.9(11) . .
C2 C3 C4 120.5(13) . .
C5 C4 C3 120.7(13) . .
C4 C5 C6 117.8(12) . .
C1 C6 C5 121.5(12) . .
C1 C6 C7 124.1(12) . .
C5 C6 C7 114.3(10) . .
N1 C7 C6 126.0(11) . .
N2 C8 O2 125.8(10) . .
N2 C8 C49 118.8(10) . 2_556
O2 C8 C49 115.3(10) . 2_556
N3 C10 C11 121.0(11) . .
N4 C11 C10 122.5(12) . .
N4 C12 C13 124.1(12) . .
N3 C13 C12 120.6(10) . .
N3 C13 C14 115.6(10) . .
C12 C13 C14 123.8(10) . .
O5 C14 N5 125.5(9) . .
O5 C14 C13 117.1(9) . .
N5 C14 C13 117.4(9) . .
N6 C15 C16 127.1(10) . .
C17 C16 C15 119.8(10) . .
C17 C16 C21 119.0(10) . .
C15 C16 C21 121.1(9) . .
C18 C17 C16 121.1(12) . .
C17 C18 C19 121.3(10) . .
C18 C19 C20 120.5(10) . .
O7 C20 C19 126.2(10) . .
O7 C20 C21 113.5(9) . .
C19 C20 C21 120.1(11) . .
O6 C21 C20 118.8(10) . .
O6 C21 C16 123.4(9) . .
C20 C21 C16 117.8(10) . .
N9 C23 C24 120.9(11) . .
N10 C24 C23 121.8(12) . .
N9 C25 C26 122.6(10) . .
N9 C25 C27 115.5(9) . .
C26 C25 C27 121.7(11) . .
N10 C26 C25 121.4(12) . .
N8 C27 O8 126.4(11) . .
N8 C27 C25 116.4(10) . .
O8 C27 C25 117.1(10) . .
N7 C28 C29 124.9(11) . .
C34 C29 C30 118.2(11) . .
C34 C29 C28 125.8(11) . .
C30 C29 C28 115.9(11) . .
C31 C30 C29 122.2(13) . .
C30 C31 C32 118.1(12) . .
C33 C32 C31 121.7(13) . .
C32 C33 O10 123.5(11) . .
C32 C33 C34 121.0(12) . .
O10 C33 C34 115.4(10) . .
O9 C34 C29 122.8(11) . .
O9 C34 C33 118.4(11) . .
C29 C34 C33 118.7(11) . .
N13 C36 C37 121.5(11) . .
N14 C37 C36 122.7(12) . .
N14 C38 C39 122.2(11) . .
N13 C39 C38 120.4(11) . .
N13 C39 C40 115.4(10) . .
C38 C39 C40 124.2(10) . .
O11 C40 N12 126.2(10) . .
O11 C40 C39 116.6(9) . .
N12 C40 C39 117.3(10) . .
N11 C41 C42 126.6(12) . .
C43 C42 C41 120.4(12) . .
C43 C42 C47 117.9(11) . .
C41 C42 C47 121.7(10) . .
C44 C43 C42 121.3(13) . .
C43 C44 C45 121.9(12) . .
C44 C45 C46 119.9(12) . .
O13 C46 C45 125.0(11) . .
O13 C46 C47 114.0(9) . .
C45 C46 C47 120.9(12) . .
O12 C47 C46 118.6(10) . .
O12 C47 C42 123.5(10) . .
C46 C47 C42 117.9(10) . .
N15 C49 C50 120.9(12) . .
N15 C49 C8 116.1(10) . 2_556
C50 C49 C8 122.9(12) . 2_556
N16 C50 C49 123.2(13) . .
N16 C51 C52 124.1(12) . .
N15 C52 C51 118.7(12) . .
O18 C53 O17 124.7(9) . .
O18 C53 O22 121.8(10) . .
O17 C53 O22 113.5(9) . .
O18 C53 Dy4 167.0(8) . .
O17 C53 Dy4 60.8(5) . .
O22 C53 Dy4 53.9(5) . .
O14 C54 O16 123.8(9) . .
O14 C54 O15 122.6(10) . .
O16 C54 O15 113.7(9) . .
O14 C54 Dy2 169.1(8) . .
O16 C54 Dy2 60.3(5) . .
O15 C54 Dy2 54.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.229(8) .
Dy1 O22 2.316(7) 2_556
Dy1 O16 2.324(7) .
Dy1 O2 2.359(7) .
Dy1 O3 2.369(7) .
Dy1 O5 2.372(7) .
Dy1 N1 2.464(9) .
Dy1 N3 2.615(10) .
Dy1 Dy2 3.9583(7) .
Dy1 Dy4 3.9801(8) 2_556
Dy2 O6 2.242(7) .
Dy2 O18 2.376(7) 2_556
Dy2 O15 2.375(7) .
Dy2 O5 2.399(7) .
Dy2 O19 2.453(8) .
Dy2 O8 2.472(7) .
Dy2 N6 2.501(9) .
Dy2 O16 2.507(6) .
Dy2 N9 2.638(9) .
Dy2 C54 2.883(10) .
Dy2 Dy3 3.9891(7) .
Dy3 O9 2.193(8) .
Dy3 O15 2.314(7) .
Dy3 O17 2.337(7) .
Dy3 O20 2.358(7) .
Dy3 O8 2.359(8) .
Dy3 O11 2.381(7) .
Dy3 N7 2.460(9) .
Dy3 N13 2.619(9) .
Dy3 Dy4 3.9972(7) .
Dy4 O12 2.231(7) .
Dy4 O22 2.353(7) .
Dy4 O14 2.360(7) .
Dy4 O11 2.407(7) .
Dy4 O2 2.481(7) 2_556
Dy4 O21 2.483(7) .
Dy4 O17 2.511(7) .
Dy4 N11 2.522(9) .
Dy4 N15 2.673(9) .
Dy4 C53 2.872(10) .
Dy4 Dy1 3.9801(8) 2_556
O1 C1 1.311(13) .
O2 C8 1.323(12) .
O2 Dy4 2.481(7) 2_556
O4 C2 1.371(14) .
O4 C9 1.440(16) .
O5 C14 1.290(12) .
O6 C21 1.314(12) .
O7 C20 1.355(13) .
O7 C22 1.440(13) .
O8 C27 1.317(13) .
O9 C34 1.341(13) .
O10 C33 1.396(15) .
O10 C35 1.417(15) .
O11 C40 1.287(12) .
O12 C47 1.311(12) .
O13 C46 1.356(14) .
O13 C48 1.429(13) .
O14 C54 1.254(12) .
O15 C54 1.314(11) .
O16 C54 1.284(12) .
O17 C53 1.267(13) .
O18 C53 1.255(12) .
O18 Dy2 2.376(7) 2_556
O22 C53 1.304(12) .
O22 Dy1 2.316(7) 2_556
O23 C55 1.31(5) .
O24 C56 1.426(18) .
O25 C57 1.41(3) .
O26 C58 1.46(3) .
N1 C7 1.263(14) .
N1 N2 1.405(11) .
N2 C8 1.333(15) .
N3 C13 1.330(14) .
N3 C10 1.350(13) .
N4 C12 1.306(15) .
N4 C11 1.325(16) .
N5 C14 1.322(13) .
N5 N6 1.412(12) .
N6 C15 1.269(13) .
N7 C28 1.284(14) .
N7 N8 1.437(13) .
N8 C27 1.309(14) .
N9 C25 1.328(14) .
N9 C23 1.331(14) .
N10 C26 1.305(16) .
N10 C24 1.357(17) .
N11 C41 1.275(13) .
N11 N12 1.430(12) .
N12 C40 1.323(13) .
N13 C36 1.331(14) .
N13 C39 1.354(13) .
N14 C37 1.314(15) .
N14 C38 1.326(15) .
N15 C49 1.351(15) .
N15 C52 1.357(15) .
N16 C50 1.297(15) .
N16 C51 1.368(17) .
C1 C6 1.417(16) .
C1 C2 1.434(17) .
C2 C3 1.357(17) .
C3 C4 1.418(17) .
C4 C5 1.394(18) .
C5 C6 1.462(17) .
C6 C7 1.466(17) .
C8 C49 1.467(16) 2_556
C10 C11 1.392(17) .
C12 C13 1.388(16) .
C13 C14 1.471(14) .
C15 C16 1.423(15) .
C16 C17 1.420(15) .
C16 C21 1.439(15) .
C17 C18 1.353(16) .
C18 C19 1.387(16) .
C19 C20 1.390(14) .
C20 C21 1.435(15) .
C23 C24 1.392(17) .
C25 C26 1.392(15) .
C25 C27 1.491(16) .
C28 C29 1.438(17) .
C29 C34 1.397(16) .
C29 C30 1.422(15) .
C30 C31 1.371(18) .
C31 C32 1.379(18) .
C32 C33 1.368(16) .
C33 C34 1.398(16) .
C36 C37 1.387(17) .
C38 C39 1.401(15) .
C39 C40 1.472(15) .
C41 C42 1.437(16) .
C42 C43 1.429(15) .
C42 C47 1.437(16) .
C43 C44 1.346(19) .
C44 C45 1.376(19) .
C45 C46 1.381(15) .
C46 C47 1.435(15) .
C49 C50 1.409(15) .
C49 C8 1.467(16) 2_556
C51 C52 1.397(17) .
O27 C59 1.51(6) .
