#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:31:23 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058861.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_7058861
loop_
_publ_author_name
'Wang, Wen-Min'
'Yue, Rong-Xin'
'Gao, Yu'
'Wang, Mei-Jiao'
'Hao, Sha-Sha'
'Shi, Ying'
'Kang, Xiao-Min'
'Wu, Zhi-Lei'
_publ_section_title
;
 Large magnetocaloric effect and remarkable single-molecule-magnet
 behavior in triangle-assembled LnIII6 clusters
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16639
_journal_paper_doi               10.1039/C9NJ03921J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C72 H102 Dy6 N10 O30'
_chemical_formula_sum            'C72 H102 Dy6 N10 O30'
_chemical_formula_weight         2562.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-22 deposited with the CCDC.    2019-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.0144(19)
_cell_angle_beta                 106.282(2)
_cell_angle_gamma                106.9591(18)
_cell_formula_units_Z            1
_cell_length_a                   11.9121(6)
_cell_length_b                   14.5229(6)
_cell_length_c                   15.2125(8)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.64
_cell_volume                     2390.3(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.190
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.705
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0903 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.7218.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.851
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9417
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+6.5898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7508
_reflns_number_total             9417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03921j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7058860--7058861.cif.'
_cod_database_code               7058861
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.559
_shelx_estimated_absorpt_t_min   0.374
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H9_$1-H9_$2
 2.2 with sigma of 0.02
 C36B-C35 \\sim C35-C34B
 with sigma of 0.02
3. Rigid bond restraints
 C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C35 \\sim O15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C35: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C15 \\sim O4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C14 \\sim C15 \\sim O4: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36B) = Uanis(C36A) = Uanis(C34B) = Uanis(C34A)
5. Others
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=1-FVAR(1)
 Sof(C34B)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36B)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B),
 C33(H33A,H33B), C28(H28A,H28B), C26(H26A,H26B), C15(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C8(H8), C5(H5), C3(H3), C4(H4), C18(H18), C23(H23), C11(H11),
 C12(H12A), C13(H13)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C21(H21A,H21B,H21C), C34B(H34A,H34B,H34C), C36B(H36A,H36B,H36C),
 C34A(H34D,H34E,H34F), C36A(H36D,H36E,H36F)
6.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.99272(2) 0.51452(2) 0.13892(2) 0.01559(7) Uani 1 1 d . . . . .
Dy2 Dy 1.17137(2) 0.72272(2) 0.05292(2) 0.01616(7) Uani 1 1 d . . . . .
Dy3 Dy 1.05772(3) 0.76808(2) 0.24008(2) 0.01942(7) Uani 1 1 d . . . . .
O3 O 1.0783(3) 0.6608(2) -0.1059(3) 0.0160(8) Uani 1 1 d . . . . .
O10 O 0.8762(3) 0.4553(2) -0.0369(2) 0.0131(7) Uani 1 1 d . . . . .
O11 O 0.9804(3) 0.6585(2) 0.0839(2) 0.0135(7) Uani 1 1 d . . . . .
O5 O 1.3327(3) 0.7146(3) -0.0062(3) 0.0202(8) Uani 1 1 d . . . . .
O2 O 1.1027(3) 0.8469(2) 0.1128(3) 0.0163(8) Uani 1 1 d . . . . .
O6 O 1.3518(3) 0.8533(3) 0.1345(3) 0.0216(9) Uani 1 1 d . . . . .
O14 O 1.1888(3) 0.6854(3) 0.2016(3) 0.0170(8) Uani 1 1 d . . . . .
O7 O 0.8456(4) 0.7561(3) 0.1998(3) 0.0280(10) Uani 1 1 d . . . . .
O1 O 1.0548(4) 0.9473(3) 0.2385(3) 0.0255(9) Uani 1 1 d . . . . .
O8 O 1.0182(4) 0.8083(3) 0.3790(3) 0.0243(9) Uani 1 1 d . . . . .
N4 N 0.7713(4) 0.5236(3) 0.0837(3) 0.0181(10) Uani 1 1 d . . . . .
H4A H 0.714603 0.463579 0.075141 0.022 Uiso 1 1 calc R . . . .
H4B H 0.759171 0.563940 0.125394 0.022 Uiso 1 1 calc R . . . .
O15 O 1.1450(4) 0.4724(3) 0.2505(3) 0.0322(10) Uani 1 1 d . U . . .
N2 N 1.1609(4) 0.8134(3) -0.1425(3) 0.0192(10) Uani 1 1 d . . . . .
H2 H 1.186470 0.852192 -0.180422 0.023 Uiso 1 1 calc R . . . .
N3 N 1.1065(4) 0.5774(3) -0.2519(3) 0.0182(10) Uani 1 1 d . . . . .
N1 N 1.1562(4) 0.8455(3) -0.0560(3) 0.0178(10) Uani 1 1 d . . . . .
O13 O 1.2847(4) 0.8880(3) 0.2871(3) 0.0330(10) Uani 1 1 d . . . . .
O9 O 0.5377(4) 0.5124(3) -0.0755(4) 0.0383(12) Uani 1 1 d . . . . .
H9 H 0.543089 0.468270 -0.042619 0.057 Uiso 1 1 calc DGR . . . .
N5 N 1.2157(5) 0.7362(4) 0.3791(4) 0.0351(13) Uani 1 1 d . . . . .
H5A H 1.225864 0.775470 0.431275 0.042 Uiso 1 1 calc R . . . .
H5B H 1.189318 0.673161 0.388488 0.042 Uiso 1 1 calc R . . . .
C17 C 1.4218(5) 0.7807(4) -0.0171(4) 0.0207(12) Uani 1 1 d . . . . .
C8 C 1.1711(5) 0.9366(4) -0.0418(4) 0.0181(12) Uani 1 1 d . . . . .
H8 H 1.190074 0.973835 -0.088351 0.022 Uiso 1 1 calc R . . . .
C31 C 0.7631(5) 0.5622(4) -0.0040(4) 0.0170(11) Uani 1 1 d . . . . .
C7 C 1.1241(5) 0.9408(3) 0.1088(4) 0.0149(11) Uani 1 1 d . . . . .
C9 C 1.1231(5) 0.7201(4) -0.1598(4) 0.0173(11) Uani 1 1 d . . . . .
C6 C 1.1617(5) 0.9880(4) 0.0380(4) 0.0171(11) Uani 1 1 d . . . . .
C29 C 1.3034(5) 0.6907(4) 0.2661(4) 0.0197(12) Uani 1 1 d . . . . .
H29A H 1.369821 0.715312 0.237775 0.024 Uiso 1 1 calc R . . . .
H29B H 1.301571 0.624483 0.279606 0.024 Uiso 1 1 calc R . . . .
C14 C 1.1179(5) 0.5283(4) -0.3233(4) 0.0209(12) Uani 1 1 d . U . . .
C2 C 1.1020(5) 0.9991(4) 0.1755(4) 0.0197(12) Uani 1 1 d . . . . .
C10 C 1.1366(5) 0.6746(4) -0.2439(4) 0.0183(12) Uani 1 1 d . U . . .
C5 C 1.1818(5) 1.0884(4) 0.0391(4) 0.0238(13) Uani 1 1 d . . . . .
H5 H 1.207736 1.119446 -0.008539 0.029 Uiso 1 1 calc R . . . .
C24 C 0.9230(6) 0.8000(4) 0.4037(4) 0.0270(14) Uani 1 1 d . . . . .
C30 C 0.6467(5) 0.5902(4) -0.0447(4) 0.0224(13) Uani 1 1 d . . . . .
H30A H 0.639600 0.635316 0.003045 0.027 Uiso 1 1 calc R . . . .
H30B H 0.656550 0.625885 -0.097181 0.027 Uiso 1 1 calc R . . . .
C32 C 0.7675(5) 0.4831(4) -0.0708(4) 0.0149(11) Uani 1 1 d . . . . .
H32A H 0.693554 0.425391 -0.081380 0.018 Uiso 1 1 calc R . . . .
H32B H 0.765505 0.506604 -0.131008 0.018 Uiso 1 1 calc R . . . .
C3 C 1.1243(6) 1.0975(4) 0.1770(4) 0.0263(13) Uani 1 1 d . . . . .
H3 H 1.112219 1.134598 0.224742 0.032 Uiso 1 1 calc R . . . .
C19 C 1.4440(5) 0.9027(4) 0.1103(4) 0.0238(13) Uani 1 1 d . . . . .
C4 C 1.1646(6) 1.1422(4) 0.1079(4) 0.0270(14) Uani 1 1 d . . . . .
H4 H 1.180346 1.210256 0.108365 0.032 Uiso 1 1 calc R . . . .
C33 C 0.8716(5) 0.6572(4) 0.0133(4) 0.0151(11) Uani 1 1 d . . . . .
H33A H 0.891589 0.667208 -0.045090 0.018 Uiso 1 1 calc R . . . .
H33B H 0.845344 0.712340 0.030825 0.018 Uiso 1 1 calc R . . . .
C18 C 1.4766(5) 0.8727(4) 0.0358(4) 0.0237(13) Uani 1 1 d . . . . .
H18 H 1.540560 0.917850 0.019592 0.028 Uiso 1 1 calc R . . . .
O12 O 1.5411(5) 0.7490(5) 0.4198(4) 0.0639(17) Uani 1 1 d . . . . .
H12 H 1.586626 0.724962 0.457665 0.096 Uiso 1 1 calc GR . . . .
C16 C 1.4683(6) 0.7556(4) -0.0948(5) 0.0290(14) Uani 1 1 d . . . . .
H16A H 1.472897 0.689340 -0.094381 0.043 Uiso 1 1 calc GR . . . .
H16B H 1.550546 0.801522 -0.086301 0.043 Uiso 1 1 calc GR . . . .
H16C H 1.411640 0.759670 -0.154072 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.8043(6) 0.7795(4) 0.3414(5) 0.0315(15) Uani 1 1 d . . . . .
H23 H 0.739899 0.778526 0.367066 0.038 Uiso 1 1 calc R . . . .
C28 C 1.3785(6) 0.8612(5) 0.3511(5) 0.0349(15) Uani 1 1 d . . . . .
H28A H 1.401687 0.899598 0.412862 0.042 Uiso 1 1 calc R . . . .
H28B H 1.452820 0.875457 0.330464 0.042 Uiso 1 1 calc R . . . .
C27 C 1.3338(5) 0.7572(5) 0.3573(4) 0.0277(14) Uani 1 1 d . . . . .
C22 C 0.7715(6) 0.7603(4) 0.2448(5) 0.0322(15) Uani 1 1 d . . . . .
C11 C 1.1764(6) 0.7266(4) -0.3087(4) 0.0318(15) Uani 1 1 d . U . . .
H11 H 1.194840 0.795318 -0.302507 0.038 Uiso 1 1 calc R . . . .
C12 C 1.1888(7) 0.6755(5) -0.3835(5) 0.0432(19) Uani 1 1 d . U . . .
H12A H 1.218466 0.709323 -0.428360 0.052 Uiso 1 1 calc R . . . .
C1 C 1.0077(9) 0.9983(5) 0.2942(6) 0.053(2) Uani 1 1 d . . . . .
H1A H 0.958200 0.952114 0.324319 0.079 Uiso 1 1 calc GR . . . .
H1B H 0.956013 1.031393 0.255210 0.079 Uiso 1 1 calc GR . . . .
H1C H 1.076497 1.046467 0.341503 0.079 Uiso 1 1 calc GR . . . .
C13 C 1.1579(7) 0.5760(4) -0.3922(4) 0.0335(16) Uani 1 1 d . U . . .
H13 H 1.163507 0.540040 -0.443926 0.040 Uiso 1 1 calc R . . . .
C20 C 1.5206(7) 0.9993(5) 0.1712(5) 0.0416(18) Uani 1 1 d . . . . .
H20A H 1.466423 1.036938 0.177668 0.062 Uiso 1 1 calc GR . . . .
H20B H 1.581118 1.035848 0.142991 0.062 Uiso 1 1 calc GR . . . .
H20C H 1.563776 0.987520 0.232455 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.9423(8) 0.8146(6) 0.5051(5) 0.048(2) Uani 1 1 d . . . . .
H25A H 0.994270 0.776992 0.535804 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.862366 0.792516 0.516573 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.983006 0.883782 0.529803 0.073 Uiso 1 1 calc GR . . . .
C21 C 0.6395(7) 0.7421(7) 0.1887(6) 0.057(2) Uani 1 1 d . . . . .
H21A H 0.636441 0.779613 0.136905 0.086 Uiso 1 1 calc GR . . . .
H21B H 0.595469 0.762108 0.227869 0.086 Uiso 1 1 calc GR . . . .
H21C H 0.600314 0.672578 0.164692 0.086 Uiso 1 1 calc GR . . . .
C26 C 1.4260(7) 0.7302(6) 0.4372(5) 0.0456(19) Uani 1 1 d . . . . .
H26A H 1.437503 0.769089 0.496378 0.055 Uiso 1 1 calc R . . . .
H26B H 1.393068 0.660513 0.442457 0.055 Uiso 1 1 calc R . . . .
C35 C 1.1890(6) 0.4323(5) 0.3147(5) 0.0460(19) Uani 1 1 d D U . . .
C34B C 1.2045(18) 0.4576(10) 0.4028(8) 0.076(3) Uani 0.664(10) 1 d D . P A 1
H34A H 1.187494 0.519097 0.410693 0.113 Uiso 0.664(10) 1 calc GR . P A 1
H34B H 1.289749 0.465778 0.439281 0.113 Uiso 0.664(10) 1 calc GR . P A 1
H34C H 1.147765 0.406830 0.423960 0.113 Uiso 0.664(10) 1 calc GR . P A 1
C36B C 1.2299(17) 0.3583(10) 0.2892(9) 0.076(3) Uani 0.664(10) 1 d D . P A 1
H36A H 1.281476 0.341802 0.344447 0.113 Uiso 0.664(10) 1 calc GR . P A 1
H36B H 1.278396 0.379859 0.247237 0.113 Uiso 0.664(10) 1 calc GR . P A 1
H36C H 1.158804 0.300938 0.257638 0.113 Uiso 0.664(10) 1 calc GR . P A 1
C34A C 1.179(4) 0.505(2) 0.3947(17) 0.076(3) Uani 0.336(10) 1 d . . P A 2
H34D H 1.119425 0.468922 0.423786 0.113 Uiso 0.336(10) 1 calc GR . P A 2
H34E H 1.151470 0.557450 0.366978 0.113 Uiso 0.336(10) 1 calc GR . P A 2
H34F H 1.260029 0.533477 0.441510 0.113 Uiso 0.336(10) 1 calc GR . P A 2
C36A C 1.189(3) 0.3671(19) 0.3469(18) 0.076(3) Uani 0.336(10) 1 d . . P A 2
H36D H 1.151688 0.366710 0.396874 0.113 Uiso 0.336(10) 1 calc GR . P A 2
H36E H 1.273716 0.366451 0.372276 0.113 Uiso 0.336(10) 1 calc GR . P A 2
H36F H 1.140623 0.309366 0.300464 0.113 Uiso 0.336(10) 1 calc GR . P A 2
O4 O 1.0237(4) 0.3886(2) -0.2612(3) 0.0185(8) Uani 1 1 d . U . . .
C15 C 1.0851(6) 0.4223(4) -0.3271(4) 0.0217(12) Uani 1 1 d . U . . .
H15A H 1.030732 0.390624 -0.390051 0.026 Uiso 1 1 calc R . . . .
H15B H 1.160972 0.403577 -0.314796 0.026 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'
Dy Dy -0.1892 4.4098 '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'
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
Dy3 Dy1 Dy2 58.169(7) . .
O3 Dy1 Dy2 138.08(8) 2_765 .
O3 Dy1 Dy3 163.75(8) 2_765 .
O3 Dy1 O10 69.01(11) 2_765 .
O3 Dy1 O10 97.11(11) 2_765 2_765
O3 Dy1 O14 148.35(11) 2_765 .
O3 Dy1 N4 92.65(13) 2_765 .
O3 Dy1 N3 63.49(13) 2_765 2_765
O10 Dy1 Dy2 83.11(7) . .
O10 Dy1 Dy2 41.50(8) 2_765 .
O10 Dy1 Dy3 98.94(8) 2_765 .
O10 Dy1 Dy3 120.68(7) . .
O10 Dy1 O10 64.83(13) 2_765 .
O10 Dy1 O14 67.50(11) 2_765 .
O10 Dy1 O14 122.02(10) . .
O10 Dy1 N4 120.55(13) 2_765 .
O10 Dy1 N3 155.45(12) 2_765 2_765
O11 Dy1 Dy2 38.93(8) . .
O11 Dy1 Dy3 43.40(9) . .
O11 Dy1 O3 146.10(12) . 2_765
O11 Dy1 O10 74.29(11) . 2_765
O11 Dy1 O10 77.85(11) . .
O11 Dy1 O14 58.82(11) . .
O11 Dy1 N4 66.13(13) . .
O11 Dy1 O15 134.13(14) . .
O11 Dy1 N3 130.23(13) . 2_765
O11 Dy1 O4 74.35(12) . 2_765
O14 Dy1 Dy2 38.93(7) . .
O14 Dy1 Dy3 40.57(7) . .
N4 Dy1 Dy2 103.34(9) . .
N4 Dy1 Dy3 81.38(10) . .
N4 Dy1 O10 64.81(13) . .
N4 Dy1 O14 118.99(12) . .
O15 Dy1 Dy2 103.89(10) . .
O15 Dy1 Dy3 99.77(11) . .
O15 Dy1 O3 77.46(14) . 2_765
O15 Dy1 O10 134.46(14) . .
O15 Dy1 O10 90.66(13) . 2_765
O15 Dy1 O14 75.34(13) . .
O15 Dy1 N4 148.40(14) . .
O15 Dy1 N3 71.24(14) . 2_765
N3 Dy1 Dy2 157.55(10) 2_765 .
N3 Dy1 Dy3 100.36(10) 2_765 .
N3 Dy1 O10 116.34(13) 2_765 .
N3 Dy1 O14 120.81(13) 2_765 .
N3 Dy1 N4 77.46(14) 2_765 .
O4 Dy1 Dy2 94.48(8) 2_765 .
O4 Dy1 Dy3 36.56(8) 2_765 .
O4 Dy1 O3 127.27(12) 2_765 2_765
O4 Dy1 O10 137.48(12) 2_765 .
O4 Dy1 O10 133.74(12) 2_765 2_765
O4 Dy1 O14 67.35(11) 2_765 .
O4 Dy1 N4 74.69(14) 2_765 .
O4 Dy1 O15 87.47(15) 2_765 .
O4 Dy1 N3 63.81(13) 2_765 2_765
Dy3 Dy2 Dy1 60.904(7) . .
O3 Dy2 Dy1 96.46(8) . .
O3 Dy2 Dy3 134.49(9) . .
O3 Dy2 O10 72.40(11) . 2_765
O3 Dy2 O11 91.70(12) . .
O3 Dy2 O5 73.58(13) . .
O3 Dy2 O2 116.49(12) . .
O3 Dy2 O6 132.27(12) . .
O3 Dy2 N1 63.46(13) . .
O10 Dy2 Dy1 41.54(8) 2_765 .
O10 Dy2 Dy3 101.68(8) 2_765 .
O10 Dy2 N1 135.72(13) 2_765 .
O11 Dy2 Dy1 37.77(8) . .
O11 Dy2 Dy3 45.45(8) . .
O11 Dy2 O10 73.30(11) . 2_765
O11 Dy2 O2 66.80(11) . .
O11 Dy2 N1 110.15(13) . .
O5 Dy2 Dy1 122.27(8) . .
O5 Dy2 Dy3 151.80(10) . .
O5 Dy2 O10 82.79(11) . 2_765
O5 Dy2 O11 154.92(12) . .
O5 Dy2 O2 137.88(12) . .
O5 Dy2 O6 71.59(13) . .
O5 Dy2 N1 81.78(13) . .
O2 Dy2 Dy1 98.09(8) . .
O2 Dy2 Dy3 41.92(8) . .
O2 Dy2 O10 139.08(11) . 2_765
O2 Dy2 N1 69.66(13) . .
O6 Dy2 Dy1 129.70(9) . .
O6 Dy2 Dy3 85.73(9) . .
O6 Dy2 O10 132.50(12) . 2_765
O6 Dy2 O11 131.01(13) . .
O6 Dy2 O2 73.43(13) . .
O6 Dy2 N1 80.05(14) . .
O14 Dy2 Dy1 48.47(9) . .
O14 Dy2 Dy3 41.37(9) . .
O14 Dy2 O3 144.35(12) . .
O14 Dy2 O10 75.06(12) . 2_765
O14 Dy2 O11 65.01(12) . .
O14 Dy2 O5 116.35(13) . .
O14 Dy2 O2 80.22(12) . .
O14 Dy2 O6 81.41(13) . .
O14 Dy2 N1 148.05(14) . .
N1 Dy2 Dy1 144.56(11) . .
N1 Dy2 Dy3 111.23(10) . .
Dy2 Dy3 Dy1 60.927(7) . .
O11 Dy3 Dy1 38.56(7) . .
O11 Dy3 Dy2 41.55(8) . .
O11 Dy3 O1 117.37(12) . .
O11 Dy3 O13 116.28(12) . .
O11 Dy3 N5 120.65(15) . .
O2 Dy3 Dy1 98.34(8) . .
O2 Dy3 Dy2 42.17(8) . .
O2 Dy3 O11 64.23(11) . .
O2 Dy3 O1 62.94(12) . .
O2 Dy3 O13 67.92(13) . .
O2 Dy3 N5 126.04(14) . .
O14 Dy3 Dy1 48.55(9) . .
O14 Dy3 Dy2 39.74(9) . .
O14 Dy3 O11 61.19(12) . .
O14 Dy3 O2 78.92(12) . .
O14 Dy3 O1 133.02(12) . .
O14 Dy3 O13 70.59(13) . .
O14 Dy3 N5 64.78(15) . .
O7 Dy3 Dy1 93.74(10) . .
O7 Dy3 Dy2 116.56(10) . .
O7 Dy3 O11 81.28(13) . .
O7 Dy3 O2 97.59(13) . .
O7 Dy3 O14 140.08(13) . .
O7 Dy3 O1 74.83(13) . .
O7 Dy3 O13 145.04(13) . .
O7 Dy3 N5 135.90(15) . .
O1 Dy3 Dy1 155.65(9) . .
O1 Dy3 Dy2 104.55(9) . .
O1 Dy3 O13 70.25(13) . .
O8 Dy3 Dy1 122.54(9) . .
O8 Dy3 Dy2 170.32(10) . .
O8 Dy3 O11 147.21(12) . .
O8 Dy3 O2 138.09(12) . .
O8 Dy3 O14 134.09(13) . .
O8 Dy3 O7 72.91(14) . .
O8 Dy3 O1 75.25(12) . .
O8 Dy3 O13 96.34(14) . .
O8 Dy3 N5 70.05(15) . .
O13 Dy3 Dy1 119.11(9) . .
O13 Dy3 Dy2 74.73(10) . .
N5 Dy3 Dy1 86.65(13) . .
N5 Dy3 Dy2 102.03(12) . .
N5 Dy3 O1 116.63(16) . .
N5 Dy3 O13 63.17(15) . .
O4 Dy3 Dy1 38.10(9) 2_765 .
O4 Dy3 Dy2 98.75(9) 2_765 .
O4 Dy3 O11 71.31(12) 2_765 .
O4 Dy3 O2 135.21(12) 2_765 .
O4 Dy3 O14 75.39(12) 2_765 .
O4 Dy3 O7 80.31(14) 2_765 .
O4 Dy3 O1 151.55(13) 2_765 .
O4 Dy3 O8 84.49(13) 2_765 .
O4 Dy3 O13 132.78(14) 2_765 .
O4 Dy3 N5 73.18(16) 2_765 .
Dy2 O3 Dy1 114.02(14) . 2_765
C9 O3 Dy1 125.0(3) . 2_765
C9 O3 Dy2 112.9(3) . .
Dy1 O10 Dy1 115.17(13) 2_765 .
Dy2 O10 Dy1 104.24(12) 2_765 .
Dy2 O10 Dy1 96.96(12) 2_765 2_765
C32 O10 Dy1 112.5(3) . 2_765
C32 O10 Dy1 114.2(3) . .
C32 O10 Dy2 112.1(3) . 2_765
Dy1 O11 Dy2 103.30(13) . .
Dy1 O11 Dy3 98.05(12) . .
Dy2 O11 Dy3 92.99(12) . .
C33 O11 Dy1 119.0(3) . .
C33 O11 Dy2 116.8(3) . .
C33 O11 Dy3 122.0(3) . .
C17 O5 Dy2 131.3(3) . .
Dy3 O2 Dy2 95.91(12) . .
C7 O2 Dy2 134.7(3) . .
C7 O2 Dy3 124.7(3) . .
C19 O6 Dy2 131.9(4) . .
Dy2 O14 Dy1 92.59(12) . .
Dy2 O14 Dy3 98.89(13) . .
Dy3 O14 Dy1 90.88(11) . .
C29 O14 Dy1 123.0(3) . .
C29 O14 Dy2 122.4(3) . .
C29 O14 Dy3 121.3(3) . .
C22 O7 Dy3 135.1(4) . .
C2 O1 Dy3 117.4(3) . .
C2 O1 C1 115.4(4) . .
C1 O1 Dy3 127.2(4) . .
C24 O8 Dy3 135.9(4) . .
C31 N4 Dy1 104.0(3) . .
C35 O15 Dy1 158.3(4) . .
C9 N2 N1 111.3(4) . .
C14 N3 Dy1 119.9(3) . 2_765
C14 N3 C10 119.8(4) . .
C10 N3 Dy1 120.0(3) . 2_765
N2 N1 Dy2 112.4(3) . .
C8 N1 Dy2 131.7(4) . .
C8 N1 N2 114.1(4) . .
C28 O13 Dy3 117.7(4) . .
C27 N5 Dy3 107.2(4) . .
O5 C17 C18 124.9(5) . .
O5 C17 C16 115.7(5) . .
C18 C17 C16 119.4(5) . .
N1 C8 C6 126.1(5) . .
N4 C31 C30 114.8(4) . .
N4 C31 C32 105.9(4) . .
N4 C31 C33 108.2(4) . .
C30 C31 C33 105.3(4) . .
C32 C31 C30 109.7(5) . .
C32 C31 C33 113.1(4) . .
O2 C7 C6 124.3(5) . .
O2 C7 C2 119.5(5) . .
C6 C7 C2 116.2(5) . .
O3 C9 C10 116.9(4) . .
N2 C9 O3 125.2(5) . .
N2 C9 C10 117.8(4) . .
C7 C6 C8 123.0(5) . .
C5 C6 C8 116.4(5) . .
C5 C6 C7 120.3(5) . .
O14 C29 C27 113.0(4) . .
N3 C14 C13 121.2(5) . .
N3 C14 C15 116.9(5) . .
C13 C14 C15 121.9(5) . .
O1 C2 C7 113.7(4) . .
C3 C2 O1 123.4(5) . .
C3 C2 C7 122.9(5) . .
N3 C10 C9 114.0(4) . .
N3 C10 C11 122.5(5) . .
C11 C10 C9 123.5(5) . .
C4 C5 C6 121.0(5) . .
O8 C24 C23 123.6(6) . .
O8 C24 C25 116.6(6) . .
C23 C24 C25 119.8(6) . .
O9 C30 C31 114.8(5) . .
O10 C32 C31 112.1(4) . .
C2 C3 C4 119.4(6) . .
O6 C19 C18 124.6(6) . .
O6 C19 C20 115.2(6) . .
C18 C19 C20 120.2(5) . .
C5 C4 C3 120.1(5) . .
O11 C33 C31 114.0(4) . .
C19 C18 C17 124.4(5) . .
C24 C23 C22 126.1(6) . .
O13 C28 C27 109.9(5) . .
N5 C27 C29 105.4(5) . .
N5 C27 C26 107.3(5) . .
C29 C27 C26 111.1(5) . .
C28 C27 N5 108.4(5) . .
C28 C27 C29 113.7(5) . .
C28 C27 C26 110.5(6) . .
O7 C22 C23 124.8(6) . .
O7 C22 C21 116.5(6) . .
C23 C22 C21 118.7(6) . .
C10 C11 C12 117.9(6) . .
C13 C12 C11 119.8(6) . .
C12 C13 C14 118.8(6) . .
O12 C26 C27 109.6(6) . .
O15 C35 C34B 125.5(9) . .
O15 C35 C36B 114.8(8) . .
O15 C35 C34A 94.7(10) . .
C34B C35 C36B 119.7(9) . .
C36A C35 O15 150.3(18) . .
C36A C35 C34A 102.8(17) . .
Dy3 O4 Dy1 105.34(13) 2_765 2_765
C15 O4 Dy1 126.5(3) . 2_765
C15 O4 Dy3 127.7(3) . 2_765
O4 C15 C14 111.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy2 3.6887(4) .
Dy1 Dy3 3.6879(4) .
Dy1 O3 2.413(3) 2_765
Dy1 O10 2.464(3) 2_765
Dy1 O10 2.608(4) .
Dy1 O11 2.321(3) .
Dy1 O14 2.764(4) .
Dy1 N4 2.579(4) .
Dy1 O15 2.362(4) .
Dy1 N3 2.568(4) 2_765
Dy1 O4 2.360(4) 2_765
Dy2 Dy3 3.5857(4) .
Dy2 O3 2.359(4) .
Dy2 O10 2.463(3) 2_765
Dy2 O11 2.382(3) .
Dy2 O5 2.367(4) .
Dy2 O2 2.420(3) .
Dy2 O6 2.374(4) .
Dy2 O14 2.320(4) .
Dy2 N1 2.507(4) .
Dy3 O11 2.559(4) .
Dy3 O2 2.408(4) .
Dy3 O14 2.399(4) .
Dy3 O7 2.378(4) .
Dy3 O1 2.614(4) .
Dy3 O8 2.370(4) .
Dy3 O13 2.626(4) .
Dy3 N5 2.571(6) .
Dy3 O4 2.278(3) 2_765
O3 C9 1.322(6) .
O10 C32 1.434(6) .
O11 C33 1.427(6) .
O5 C17 1.264(6) .
O2 C7 1.320(6) .
O6 C19 1.285(7) .
O14 C29 1.419(6) .
O7 C22 1.271(7) .
O1 C2 1.389(6) .
O1 C1 1.423(7) .
O8 C24 1.268(7) .
N4 C31 1.464(7) .
O15 C35 1.232(8) .
N2 N1 1.394(6) .
N2 C9 1.284(7) .
N3 C14 1.328(7) .
N3 C10 1.341(7) .
N1 C8 1.282(7) .
O13 C28 1.426(8) .
O9 C30 1.389(7) .
N5 C27 1.485(8) .
C17 C18 1.393(8) .
C17 C16 1.509(8) .
C8 C6 1.440(8) .
C31 C30 1.531(7) .
C31 C32 1.517(7) .
C31 C33 1.541(7) .
C7 C6 1.413(7) .
C7 C2 1.417(8) .
C9 C10 1.479(8) .
C6 C5 1.406(7) .
C29 C27 1.537(8) .
C14 C13 1.404(7) .
C14 C15 1.466(7) .
C2 C3 1.372(8) .
C10 C11 1.378(7) .
C5 C4 1.368(8) .
C24 C23 1.400(9) .
C24 C25 1.489(9) .
C3 C4 1.390(8) .
C19 C18 1.385(9) .
C19 C20 1.517(8) .
O12 C26 1.420(9) .
C23 C22 1.400(9) .
C28 C27 1.465(9) .
C27 C26 1.546(9) .
C22 C21 1.501(10) .
C11 C12 1.392(9) .
C12 C13 1.372(9) .
C35 C34B 1.317(11) .
C35 C36B 1.382(11) .
C35 C34A 1.62(3) .
C35 C36A 1.09(2) .
O4 C15 1.426(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Dy1 O3 C9 N2 180.0(4) 2_765
Dy1 O3 C9 C10 -3.6(7) 2_765
Dy1 O10 C32 C31 15.0(5) .
Dy1 O10 C32 C31 -118.6(4) 2_765
Dy1 O11 C33 C31 11.9(5) .
Dy1 O14 C29 C27 -117.3(4) .
Dy1 N4 C31 C30 -170.8(4) .
Dy1 N4 C31 C32 68.0(4) .
Dy1 N4 C31 C33 -53.5(4) .
Dy1 O15 C35 C34B -76.9(18) .
Dy1 O15 C35 C36B 106.6(15) .
Dy1 O15 C35 C34A -78(2) .
Dy1 O15 C35 C36A 48(4) .
Dy1 N3 C14 C13 172.3(5) 2_765
Dy1 N3 C14 C15 -6.9(7) 2_765
Dy1 N3 C10 C9 7.8(6) 2_765
Dy1 N3 C10 C11 -172.2(5) 2_765
Dy1 O4 C15 C14 -11.7(7) 2_765
Dy2 O3 C9 N2 -33.5(7) .
Dy2 O3 C9 C10 143.0(4) .
Dy2 O10 C32 C31 133.3(3) 2_765
Dy2 O11 C33 C31 137.0(3) .
Dy2 O5 C17 C18 27.6(8) .
Dy2 O5 C17 C16 -151.4(4) .
Dy2 O2 C7 C6 24.5(8) .
Dy2 O2 C7 C2 -159.3(4) .
Dy2 O6 C19 C18 -19.4(8) .
Dy2 O6 C19 C20 161.8(4) .
Dy2 O14 C29 C27 124.2(4) .
Dy2 N1 C8 C6 -22.0(8) .
Dy3 O11 C33 C31 -110.5(4) .
Dy3 O2 C7 C6 173.8(4) .
Dy3 O2 C7 C2 -10.1(7) .
Dy3 O14 C29 C27 -2.7(6) .
Dy3 O7 C22 C23 3.3(9) .
Dy3 O7 C22 C21 -176.2(5) .
Dy3 O1 C2 C7 11.3(6) .
Dy3 O1 C2 C3 -169.3(5) .
Dy3 O8 C24 C23 -15.0(9) .
Dy3 O8 C24 C25 165.8(4) .
Dy3 O13 C28 C27 16.6(7) .
Dy3 N5 C27 C29 -57.1(5) .
Dy3 N5 C27 C28 65.0(5) .
Dy3 N5 C27 C26 -175.6(4) .
Dy3 O4 C15 C14 176.5(4) 2_765
O3 C9 C10 N3 -3.1(7) .
O3 C9 C10 C11 176.9(6) .
O5 C17 C18 C19 2.9(9) .
O2 C7 C6 C8 5.2(9) .
O2 C7 C6 C5 179.7(5) .
O2 C7 C2 O1 -1.9(7) .
O2 C7 C2 C3 178.7(5) .
O6 C19 C18 C17 -7.0(9) .
O14 C29 C27 N5 41.0(6) .
O14 C29 C27 C28 -77.6(6) .
O14 C29 C27 C26 156.9(5) .
O1 C2 C3 C4 -176.2(5) .
O8 C24 C23 C22 3.6(10) .
N4 C31 C30 O9 -68.2(7) .
N4 C31 C32 O10 -56.7(5) .
N4 C31 C33 O11 31.8(6) .
N2 N1 C8 C6 175.1(5) .
N2 C9 C10 N3 173.6(5) .
N2 C9 C10 C11 -6.4(9) .
N3 C14 C13 C12 1.8(10) .
N3 C14 C15 O4 11.2(8) .
N3 C10 C11 C12 -1.9(10) .
N1 N2 C9 O3 3.7(8) .
N1 N2 C9 C10 -172.7(5) .
N1 C8 C6 C7 -5.4(9) .
N1 C8 C6 C5 179.9(6) .
O13 C28 C27 N5 -53.7(7) .
O13 C28 C27 C29 63.1(7) .
O13 C28 C27 C26 -171.1(5) .
N5 C27 C26 O12 -180.0(6) .
C8 C6 C5 C4 174.3(6) .
C7 C6 C5 C4 -0.5(9) .
C7 C2 C3 C4 3.2(9) .
C9 N2 N1 Dy2 25.8(5) .
C9 N2 N1 C8 -167.9(5) .
C9 C10 C11 C12 178.1(6) .
C6 C7 C2 O1 174.5(5) .
C6 C7 C2 C3 -4.9(8) .
C6 C5 C4 C3 -1.3(9) .
C29 C27 C26 O12 65.3(8) .
C14 N3 C10 C9 -178.3(5) .
C14 N3 C10 C11 1.8(9) .
C2 C7 C6 C8 -171.1(5) .
C2 C7 C6 C5 3.5(8) .
C2 C3 C4 C5 0.1(10) .
C10 N3 C14 C13 -1.7(9) .
C10 N3 C14 C15 179.1(5) .
C10 C11 C12 C13 2.0(11) .
C24 C23 C22 O7 2.0(10) .
C24 C23 C22 C21 -178.6(6) .
C30 C31 C32 O10 178.9(4) .
C30 C31 C33 O11 155.1(4) .
C32 C31 C30 O9 50.9(7) .
C32 C31 C33 O11 -85.1(5) .
C33 C31 C30 O9 173.0(5) .
C33 C31 C32 O10 61.6(6) .
C16 C17 C18 C19 -178.1(6) .
C28 C27 C26 O12 -61.9(8) .
C11 C12 C13 C14 -1.9(12) .
C1 O1 C2 C7 -167.6(6) .
C1 O1 C2 C3 11.8(9) .
C13 C14 C15 O4 -168.0(6) .
C20 C19 C18 C17 171.7(6) .
C25 C24 C23 C22 -177.3(6) .
C15 C14 C13 C12 -179.1(7) .
