#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:48:03 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/95/7049593.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_7049593
loop_
_publ_author_name
'Zhang, Kun'
'Li, Gao-Peng'
'Zhang, Cheng'
'Wang, Yao-Yu'
_publ_section_title
;
 Dramatic impact of auxiliary ligands on the two-step magnetic relaxation
 process in Dy₄(iii) single-molecule magnets.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5793
_journal_page_last               5799
_journal_paper_doi               10.1039/c9dt01076a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C76 H70 Dy4 N6 O20, C3 H7 N O'
_chemical_formula_sum            'C79 H77 Dy4 N7 O21'
_chemical_formula_weight         2110.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-03-30
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5716)
;
_audit_update_record
;
2019-04-02 deposited with the CCDC.    2019-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.908(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.120(8)
_cell_length_b                   25.340(17)
_cell_length_c                   12.262(8)
_cell_measurement_reflns_used    2219
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     4003(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19090
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.581
_exptl_absorpt_coefficient_mu    3.766
_exptl_absorpt_correction_T_max  0.8517
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.668
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6989
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0675P)²+39.0179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5295
_reflns_number_total             6989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01076a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7049592--7049593.cif.'
_cod_database_code               7049593
_shelx_shelxl_version_number     2016/6
_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   0.505
_shelx_estimated_absorpt_t_min   0.379
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C30 \\sim N3-C31
 with sigma of 0.01
 C34-C35 \\sim C35-C34A
 with sigma of 0.02
 C34A-C33 \\sim C33-C34
 with sigma of 0.02
3. Restrained planarity
 C32, C33, C34, C35, C36
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C28) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C33, C34, C35, C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C30, C31, C29, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, N4, C41, C40, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H33(0.5) H33A(0.5) C34(0.5) H34(0.5) H35(0.5) H35A(0.5) C34A(0.5)
 H34A(0.5) N4(0.5) O11(0.5) C41(0.5) H41(0.5) C39(0.5) H39A(0.5) H39B(0.5)
 H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
7.a Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C38(H38A,H38B,H38C)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C29(H29), C33(H33), C33(H33A), C34(H34), C35(H35), C35(H35A), C34A(H34A),
 C41(H41)
7.c Fitted pentagon refined as free rotating group:
 C32(C33,C34,C35,C36)
7.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.40851(4) 0.52699(2) 0.37009(4) 0.03582(17) Uani 1 1 d . . . . .
Dy2 Dy 0.52832(4) 0.61753(2) 0.56164(4) 0.03709(17) Uani 1 1 d . . . . .
N1 N 0.2332(7) 0.5331(4) 0.4223(7) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.6716(7) 0.6561(4) 0.4904(7) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.3268(14) 0.6517(6) 0.8165(13) 0.107(5) Uani 1 1 d D U . . .
O1 O 0.5419(5) 0.4672(2) 0.4348(5) 0.0321(15) Uani 1 1 d . . . . .
O2 O 0.3418(5) 0.4431(3) 0.3702(6) 0.0365(16) Uani 1 1 d . . . . .
O3 O 0.3715(5) 0.6115(3) 0.4339(6) 0.0377(17) Uani 1 1 d . . . . .
O4 O 0.3345(7) 0.3568(3) 0.2636(7) 0.055(2) Uani 1 1 d . . . . .
O5 O 0.5066(7) 0.7023(3) 0.5642(8) 0.063(2) Uani 1 1 d . . . . .
O6 O 0.5533(5) 0.5807(3) 0.3949(5) 0.0354(16) Uani 1 1 d . . . . .
O7 O 0.4287(11) 0.7812(4) 0.6554(11) 0.102(4) Uani 1 1 d . . . . .
O8 O 0.4304(8) 0.6210(4) 0.7034(7) 0.065(2) Uani 1 1 d . U . . .
O9 O 0.2905(7) 0.5528(4) 0.2156(7) 0.058(2) Uani 1 1 d . . . . .
O10 O 0.4595(8) 0.4968(4) 0.2083(7) 0.068(3) Uani 1 1 d . . . . .
C1 C 0.1599(9) 0.4534(5) 0.3283(9) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.2503(8) 0.4271(4) 0.3216(8) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.2440(10) 0.3796(5) 0.2626(9) 0.047(3) Uani 1 1 d . . . . .
C4 C 0.1496(12) 0.3607(6) 0.2087(11) 0.065(4) Uani 1 1 d . . . . .
H4 H 0.146082 0.330080 0.166410 0.078 Uiso 1 1 calc R . . . .
C5 C 0.0588(12) 0.3880(6) 0.2180(14) 0.080(5) Uani 1 1 d . . . . .
H5 H -0.005303 0.374794 0.183349 0.096 Uiso 1 1 calc R . . . .
C6 C 0.0631(10) 0.4330(6) 0.2762(11) 0.063(4) Uani 1 1 d . . . . .
H6 H 0.002268 0.450633 0.282261 0.076 Uiso 1 1 calc R . . . .
C7 C 0.1569(9) 0.5038(5) 0.3847(9) 0.047(3) Uani 1 1 d . . . . .
H7 H 0.091961 0.515528 0.394052 0.057 Uiso 1 1 calc R . . . .
C8 C 0.2147(9) 0.5814(5) 0.4707(9) 0.044(3) Uani 1 1 d . . . . .
C9 C 0.1281(10) 0.5909(6) 0.5192(12) 0.063(4) Uani 1 1 d . . . . .
H9 H 0.083072 0.563373 0.527011 0.076 Uiso 1 1 calc R . . . .
C10 C 0.1095(11) 0.6398(7) 0.5547(12) 0.069(4) Uani 1 1 d . . . . .
H10 H 0.050330 0.646478 0.583937 0.083 Uiso 1 1 calc R . . . .
C11 C 0.1778(12) 0.6786(6) 0.5472(14) 0.077(4) Uani 1 1 d . . . . .
H11 H 0.166023 0.712136 0.573175 0.092 Uiso 1 1 calc R . . . .
C12 C 0.2640(10) 0.6700(5) 0.5023(11) 0.055(3) Uani 1 1 d . . . . .
H12 H 0.308390 0.697866 0.495387 0.067 Uiso 1 1 calc R . . . .
C13 C 0.2853(8) 0.6212(4) 0.4679(9) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.3407(12) 0.3156(6) 0.1850(12) 0.078(5) Uani 1 1 d . . . . .
H14A H 0.410653 0.302765 0.195290 0.116 Uiso 1 1 calc R . . . .
H14B H 0.295103 0.287292 0.196061 0.116 Uiso 1 1 calc R . . . .
H14C H 0.320364 0.329234 0.111024 0.116 Uiso 1 1 calc R . . . .
C15 C 0.6633(12) 0.7444(5) 0.5625(10) 0.056(3) Uani 1 1 d . . . . .
C16 C 0.5677(11) 0.7419(5) 0.5853(11) 0.053(3) Uani 1 1 d . . . . .
C17 C 0.5274(16) 0.7875(5) 0.6357(12) 0.078(5) Uani 1 1 d . . . . .
C18 C 0.5930(19) 0.8294(6) 0.6648(15) 0.095(6) Uani 1 1 d . . . . .
H18 H 0.570257 0.858002 0.701188 0.114 Uiso 1 1 calc R . . . .
C19 C 0.6887(17) 0.8301(6) 0.6422(13) 0.083(5) Uani 1 1 d . . . . .
H19 H 0.731513 0.859071 0.663342 0.099 Uiso 1 1 calc R . . . .
C20 C 0.7231(13) 0.7902(6) 0.5904(12) 0.072(4) Uani 1 1 d . . . . .
H20 H 0.788485 0.792464 0.571785 0.087 Uiso 1 1 calc R . . . .
C21 C 0.7072(10) 0.7033(5) 0.5050(10) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.765917 0.711583 0.476143 0.066 Uiso 1 1 calc R . . . .
C22 C 0.7178(8) 0.6193(4) 0.4308(9) 0.041(3) Uani 1 1 d . . . . .
C23 C 0.8184(10) 0.6183(6) 0.4219(11) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.862480 0.644643 0.456183 0.069 Uiso 1 1 calc R . . . .
C24 C 0.8568(11) 0.5803(6) 0.3648(12) 0.067(4) Uani 1 1 d . . . . .
H24 H 0.927097 0.579710 0.361725 0.080 Uiso 1 1 calc R . . . .
C25 C 0.7915(10) 0.5425(6) 0.3114(10) 0.056(3) Uani 1 1 d . . . . .
H25 H 0.817240 0.516391 0.270580 0.067 Uiso 1 1 calc R . . . .
C26 C 0.6895(9) 0.5428(5) 0.3177(9) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.645284 0.517461 0.279517 0.054 Uiso 1 1 calc R . . . .
C27 C 0.6512(8) 0.5800(4) 0.3796(8) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.388(2) 0.8239(10) 0.709(2) 0.146(9) Uani 1 1 d . U . . .
H28A H 0.319065 0.815436 0.719102 0.219 Uiso 1 1 calc R . . . .
H28B H 0.431508 0.829884 0.780557 0.219 Uiso 1 1 calc R . . . .
H28C H 0.386366 0.855119 0.664761 0.219 Uiso 1 1 calc R . . . .
C29 C 0.3907(14) 0.6550(8) 0.7489(14) 0.089(5) Uani 1 1 d . U . . .
H29 H 0.408791 0.689201 0.732906 0.107 Uiso 1 1 calc R . . . .
C30 C 0.282(2) 0.6037(11) 0.834(3) 0.171(10) Uani 1 1 d D U . . .
H30A H 0.236472 0.608414 0.886745 0.256 Uiso 1 1 calc R . . . .
H30B H 0.242152 0.590902 0.765424 0.256 Uiso 1 1 calc R . . . .
H30C H 0.334815 0.578689 0.863114 0.256 Uiso 1 1 calc R . . . .
C31 C 0.294(2) 0.6960(10) 0.867(2) 0.164(10) Uani 1 1 d D U . . .
H31A H 0.247005 0.685563 0.913734 0.246 Uiso 1 1 calc R . . . .
H31B H 0.353053 0.713355 0.910060 0.246 Uiso 1 1 calc R . . . .
H31C H 0.259515 0.719648 0.810388 0.246 Uiso 1 1 calc R . . . .
C32 C 0.2548(10) 0.5265(5) 0.1277(9) 0.084(5) Uani 1 1 d . . . . .
C33 C 0.1534(9) 0.5309(7) 0.0629(12) 0.114(7) Uani 1 1 d DG U . . .
H33 H 0.102190 0.554303 0.075414 0.137 Uiso 0.5 1 calc R . P A 1
H33A H 0.108086 0.559300 0.060502 0.137 Uiso 0.5 1 calc R . P B 2
C34 C 0.1437(10) 0.4933(8) -0.0244(14) 0.108(10) Uani 0.5 1 d DG U P C 1
H34 H 0.085120 0.487811 -0.079059 0.130 Uiso 0.5 1 calc R . P C 1
C35 C 0.2392(12) 0.4657(7) -0.0135(12) 0.141(10) Uani 1 1 d DG U . . .
H35 H 0.254190 0.438865 -0.059850 0.169 Uiso 0.5 1 calc R . P C 1
H35A H 0.256829 0.446407 -0.071813 0.169 Uiso 0.5 1 calc R . P C 2
C36 C 0.3079(8) 0.4862(6) 0.0804(10) 0.088(5) Uani 1 1 d G . . . .
C37 C 0.4135(11) 0.4761(6) 0.1206(13) 0.068(4) Uani 1 1 d . . . . .
C38 C 0.4647(14) 0.4401(9) 0.0545(14) 0.104(6) Uani 1 1 d . . . . .
H38A H 0.415729 0.428731 -0.009516 0.155 Uiso 1 1 calc R . . . .
H38B H 0.521309 0.458074 0.030914 0.155 Uiso 1 1 calc R . . . .
H38C H 0.490744 0.410047 0.098635 0.155 Uiso 1 1 calc R . . . .
C34A C 0.1348(18) 0.4812(14) 0.000(4) 0.127(10) Uani 0.5 1 d D U P C 2
H34A H 0.072197 0.463917 -0.024288 0.152 Uiso 0.5 1 calc R . P C 2
N4 N 0.0292(18) 0.6993(11) 0.1710(19) 0.067(6) Uani 0.5 1 d . U P . .
O11 O -0.031(2) 0.7232(13) 0.001(2) 0.124(10) Uani 0.5 1 d . U P . .
C41 C 0.013(3) 0.703(2) 0.072(3) 0.119(11) Uani 0.5 1 d . U P . .
H41 H 0.054177 0.677879 0.045656 0.143 Uiso 0.5 1 calc R . P . .
C39 C 0.008(3) 0.7308(19) 0.238(4) 0.120(13) Uani 0.5 1 d . U P . .
H39A H 0.069372 0.748582 0.274076 0.180 Uiso 0.5 1 calc GR . P . .
H39B H -0.022889 0.712461 0.292500 0.180 Uiso 0.5 1 calc GR . P . .
H39C H -0.041061 0.756156 0.200356 0.180 Uiso 0.5 1 calc GR . P . .
C40 C 0.068(4) 0.657(2) 0.209(5) 0.144(17) Uani 0.5 1 d . U P . .
H40A H 0.045438 0.629401 0.157645 0.216 Uiso 0.5 1 calc GR . P . .
H40B H 0.046158 0.650100 0.278266 0.216 Uiso 0.5 1 calc GR . P . .
H40C H 0.142160 0.660090 0.221906 0.216 Uiso 0.5 1 calc GR . P . .
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
Dy2 Dy1 Dy1 62.65(4) . 3_666
Dy2 Dy1 Dy1 53.329(14) 3_666 3_666
Dy2 Dy1 Dy2 115.98(4) . 3_666
N1 Dy1 Dy1 105.60(19) . 3_666
N1 Dy1 Dy2 96.1(2) . .
N1 Dy1 Dy2 100.1(2) . 3_666
O1 Dy1 Dy1 34.59(16) 3_666 3_666
O1 Dy1 Dy1 35.00(16) . 3_666
O1 Dy1 Dy2 42.68(15) 3_666 .
O1 Dy1 Dy2 80.25(16) 3_666 3_666
O1 Dy1 Dy2 35.42(16) . 3_666
O1 Dy1 Dy2 89.10(16) . .
O1 Dy1 N1 128.2(3) . .
O1 Dy1 N1 80.1(3) 3_666 .
O1 Dy1 O1 69.6(3) . 3_666
O1 Dy1 O3 131.5(2) . .
O1 Dy1 O10 76.1(3) . .
O2 Dy1 Dy1 81.33(16) . 3_666
O2 Dy1 Dy2 34.79(17) . 3_666
O2 Dy1 Dy2 137.78(17) . .
O2 Dy1 N1 71.9(3) . .
O2 Dy1 O1 70.2(2) . .
O2 Dy1 O1 95.1(2) . 3_666
O2 Dy1 O3 137.4(3) . .
O2 Dy1 O6 148.0(2) . .
O2 Dy1 O9 93.8(3) . .
O2 Dy1 O10 82.4(3) . .
O3 Dy1 Dy1 100.51(17) . 3_666
O3 Dy1 Dy2 42.74(17) . .
O3 Dy1 Dy2 147.98(17) . 3_666
O3 Dy1 N1 66.6(3) . .
O3 Dy1 O1 69.0(2) . 3_666
O6 Dy1 Dy1 74.48(17) . 3_666
O6 Dy1 Dy2 42.24(17) . .
O6 Dy1 Dy2 113.43(17) . 3_666
O6 Dy1 N1 134.6(3) . .
O6 Dy1 O1 78.0(2) . .
O6 Dy1 O1 76.6(2) . 3_666
O6 Dy1 O3 68.8(2) . .
O6 Dy1 O10 86.8(3) . .
O9 Dy1 Dy1 175.0(2) . 3_666
O9 Dy1 Dy2 122.5(2) . 3_666
O9 Dy1 Dy2 121.4(2) . .
O9 Dy1 N1 71.7(3) . .
O9 Dy1 O1 146.0(3) . 3_666
O9 Dy1 O1 143.8(3) . .
O9 Dy1 O3 82.4(3) . .
O9 Dy1 O6 110.5(3) . .
O9 Dy1 O10 69.5(3) . .
O10 Dy1 Dy1 110.6(2) . 3_666
O10 Dy1 Dy2 77.7(3) . 3_666
O10 Dy1 Dy2 129.0(2) . .
O10 Dy1 N1 131.3(3) . .
O10 Dy1 O1 144.2(3) . 3_666
O10 Dy1 O3 133.4(3) . .
Dy1 Dy2 Dy1 64.02(4) . 3_666
N2 Dy2 Dy1 108.4(2) . 3_666
N2 Dy2 Dy1 108.0(2) . .
N2 Dy2 O4 74.5(3) . 3_666
O1 Dy2 Dy1 43.17(16) 3_666 .
O1 Dy2 Dy1 35.37(16) 3_666 3_666
O1 Dy2 N2 135.4(3) 3_666 .
O1 Dy2 O3 69.7(2) 3_666 .
O1 Dy2 O4 115.3(3) 3_666 3_666
O1 Dy2 O8 75.4(3) 3_666 .
O2 Dy2 Dy1 34.27(16) 3_666 3_666
O2 Dy2 Dy1 90.79(16) 3_666 .
O2 Dy2 N2 80.3(3) 3_666 .
O2 Dy2 O1 69.6(2) 3_666 3_666
O2 Dy2 O3 133.4(2) 3_666 .
O2 Dy2 O4 61.6(3) 3_666 3_666
O2 Dy2 O8 103.0(3) 3_666 .
O3 Dy2 Dy1 43.14(17) . .
O3 Dy2 Dy1 102.16(17) . 3_666
O3 Dy2 N2 115.4(3) . .
O3 Dy2 O4 161.5(3) . 3_666
O3 Dy2 O8 87.9(3) . .
O4 Dy2 Dy1 88.4(2) 3_666 3_666
O4 Dy2 Dy1 151.9(2) 3_666 .
O5 Dy2 Dy1 128.7(3) . .
O5 Dy2 Dy1 166.5(3) . 3_666
O5 Dy2 N2 73.6(3) . .
O5 Dy2 O1 148.8(3) . 3_666
O5 Dy2 O2 137.5(3) . 3_666
O5 Dy2 O3 88.5(3) . .
O5 Dy2 O4 79.2(3) . 3_666
O5 Dy2 O6 116.8(3) . .
O5 Dy2 O8 82.0(3) . .
O6 Dy2 Dy1 75.31(17) . 3_666
O6 Dy2 Dy1 41.84(17) . .
O6 Dy2 N2 66.3(3) . .
O6 Dy2 O1 76.7(2) . 3_666
O6 Dy2 O2 80.5(2) . 3_666
O6 Dy2 O3 68.8(2) . .
O6 Dy2 O4 129.2(3) . 3_666
O6 Dy2 O8 148.5(3) . .
O8 Dy2 Dy1 90.0(2) . 3_666
O8 Dy2 Dy1 106.7(2) . .
O8 Dy2 N2 145.2(3) . .
O8 Dy2 O4 76.8(3) . 3_666
C7 N1 Dy1 125.0(8) . .
C7 N1 C8 118.7(10) . .
C8 N1 Dy1 113.8(7) . .
C21 N2 Dy2 127.8(9) . .
C21 N2 C22 120.9(11) . .
C22 N2 Dy2 111.3(7) . .
C29 N3 C30 120.5(18) . .
C29 N3 C31 122(2) . .
C31 N3 C30 118(2) . .
Dy1 O1 Dy1 110.4(3) . 3_666
Dy1 O1 Dy2 109.2(3) . 3_666
Dy2 O1 Dy1 94.2(2) 3_666 3_666
Dy1 O2 Dy2 110.9(3) . 3_666
C2 O2 Dy1 127.4(6) . .
C2 O2 Dy2 120.5(7) . 3_666
Dy2 O3 Dy1 94.1(2) . .
C13 O3 Dy1 121.6(6) . .
C13 O3 Dy2 118.7(6) . .
C3 O4 Dy2 112.3(6) . 3_666
C3 O4 C14 118.6(10) . .
C14 O4 Dy2 128.1(8) . 3_666
C16 O5 Dy2 134.5(9) . .
Dy1 O6 Dy2 95.9(3) . .
C27 O6 Dy1 139.9(7) . .
C27 O6 Dy2 115.4(6) . .
C17 O7 C28 116.3(15) . .
C29 O8 Dy2 136.0(12) . .
C32 O9 Dy1 128.9(8) . .
C37 O10 Dy1 134.5(9) . .
C2 C1 C6 120.6(12) . .
C2 C1 C7 123.6(10) . .
C6 C1 C7 115.8(12) . .
O2 C2 C1 123.6(10) . .
O2 C2 C3 117.7(11) . .
C1 C2 C3 118.7(10) . .
O4 C3 C2 114.0(10) . .
O4 C3 C4 125.4(12) . .
C4 C3 C2 120.6(13) . .
C3 C4 H4 120.3 . .
C3 C4 C5 119.4(13) . .
C5 C4 H4 120.3 . .
C4 C5 H5 119.6 . .
C6 C5 C4 120.8(13) . .
C6 C5 H5 119.6 . .
C1 C6 H6 120.1 . .
C5 C6 C1 119.9(14) . .
C5 C6 H6 120.1 . .
N1 C7 C1 126.8(12) . .
N1 C7 H7 116.6 . .
C1 C7 H7 116.6 . .
C9 C8 N1 123.4(11) . .
C13 C8 N1 117.3(10) . .
C13 C8 C9 119.4(11) . .
C8 C9 H9 119.8 . .
C10 C9 C8 120.3(13) . .
C10 C9 H9 119.8 . .
C9 C10 H10 120.5 . .
C11 C10 C9 119.1(13) . .
C11 C10 H10 120.5 . .
C10 C11 H11 119.2 . .
C10 C11 C12 121.5(14) . .
C12 C11 H11 119.2 . .
C11 C12 H12 119.7 . .
C13 C12 C11 120.6(13) . .
C13 C12 H12 119.7 . .
O3 C13 C8 120.0(10) . .
O3 C13 C12 121.2(11) . .
C12 C13 C8 118.8(11) . .
O4 C14 H14A 109.5 . .
O4 C14 H14B 109.5 . .
O4 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 119.3(14) . .
C16 C15 C21 123.2(11) . .
C20 C15 C21 117.4(14) . .
O5 C16 C15 124.8(12) . .
O5 C16 C17 116.3(14) . .
C15 C16 C17 118.9(13) . .
O7 C17 C16 114.5(12) . .
O7 C17 C18 127.7(16) . .
C18 C17 C16 117.6(19) . .
C17 C18 H18 119.1 . .
C19 C18 C17 121.7(18) . .
C19 C18 H18 119.1 . .
C18 C19 H19 119.7 . .
C20 C19 C18 120.6(16) . .
C20 C19 H19 119.7 . .
C15 C20 H20 119.2 . .
C19 C20 C15 121.6(17) . .
C19 C20 H20 119.2 . .
N2 C21 C15 125.0(13) . .
N2 C21 H21 117.5 . .
C15 C21 H21 117.5 . .
C23 C22 N2 125.9(11) . .
C23 C22 C27 119.5(12) . .
C27 C22 N2 114.6(10) . .
C22 C23 H23 119.1 . .
C24 C23 C22 121.7(13) . .
C24 C23 H23 119.1 . .
C23 C24 H24 120.4 . .
C23 C24 C25 119.3(13) . .
C25 C24 H24 120.4 . .
C24 C25 H25 119.8 . .
C26 C25 C24 120.3(12) . .
C26 C25 H25 119.8 . .
C25 C26 H26 119.7 . .
C25 C26 C27 120.5(12) . .
C27 C26 H26 119.7 . .
O6 C27 C22 117.8(10) . .
O6 C27 C26 123.6(10) . .
C26 C27 C22 118.6(11) . .
O7 C28 H28A 109.5 . .
O7 C28 H28B 109.5 . .
O7 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N3 C29 H29 114.8 . .
O8 C29 N3 130(2) . .
O8 C29 H29 114.8 . .
N3 C30 H30A 109.5 . .
N3 C30 H30B 109.5 . .
N3 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C31 H31A 109.5 . .
N3 C31 H31B 109.5 . .
N3 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O9 C32 C33 125.8(10) . .
O9 C32 C36 126.1(10) . .
C33 C32 C36 108.0 . .
C32 C33 H33 126.0 . .
C32 C33 H33A 127.2 . .
C32 C33 C34 108.0 . .
C32 C33 C34A 105.6(14) . .
C34 C33 H33 126.0 . .
C34A C33 H33A 127.2 . .
C33 C34 H34 126.0 . .
C33 C34 C35 108.0 . .
C35 C34 H34 126.0 . .
C34 C35 H35 126.0 . .
C36 C35 C34 108.0 . .
C36 C35 H35 126.0 . .
C36 C35 H35A 127.1 . .
C36 C35 C34A 105.7(14) . .
C34A C35 H35A 127.1 . .
C35 C36 C32 108.0 . .
C37 C36 C32 121.0(11) . .
C37 C36 C35 130.6(11) . .
O10 C37 C36 120.8(14) . .
O10 C37 C38 122.9(14) . .
C36 C37 C38 116.4(14) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C33 C34A H34A 128.5 . .
C35 C34A C33 103.0(13) . .
C35 C34A H34A 128.5 . .
C41 N4 C39 128(5) . .
C41 N4 C40 116(5) . .
C39 N4 C40 116(4) . .
N4 C41 H41 107.4 . .
O11 C41 N4 145(6) . .
O11 C41 H41 107.4 . .
N4 C39 H39A 109.5 . .
N4 C39 H39B 109.5 . .
N4 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N4 C40 H40A 109.5 . .
N4 C40 H40B 109.5 . .
N4 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy1 3.8588(19) 3_666
Dy1 Dy2 3.813(2) 3_666
Dy1 Dy2 3.4429(15) .
Dy1 N1 2.506(10) .
Dy1 O1 2.362(7) 3_666
Dy1 O1 2.337(7) .
Dy1 O2 2.299(7) .
Dy1 O3 2.361(7) .
Dy1 O6 2.309(7) .
Dy1 O9 2.303(8) .
Dy1 O10 2.339(9) .
Dy2 N2 2.424(10) .
Dy2 O1 2.340(6) 3_666
Dy2 O2 2.329(7) 3_666
Dy2 O3 2.343(7) .
Dy2 O4 2.607(8) 3_666
Dy2 O5 2.168(8) .
Dy2 O6 2.327(7) .
Dy2 O8 2.350(9) .
N1 C7 1.263(14) .
N1 C8 1.401(15) .
N2 C21 1.285(14) .
N2 C22 1.394(15) .
N3 C29 1.29(2) .
N3 C30 1.387(19) .
N3 C31 1.386(18) .
O2 C2 1.300(12) .
O3 C13 1.301(12) .
O4 C3 1.318(15) .
O4 C14 1.433(15) .
O5 C16 1.280(14) .
O6 C27 1.333(13) .
O7 C17 1.37(2) .
O7 C28 1.42(2) .
O8 C29 1.198(18) .
O9 C32 1.279(12) .
O10 C37 1.245(17) .
C1 C2 1.376(17) .
C1 C6 1.408(17) .
C1 C7 1.455(18) .
C2 C3 1.399(16) .
C3 C4 1.374(17) .
C4 H4 0.9300 .
C4 C5 1.40(2) .
C5 H5 0.9300 .
C5 C6 1.34(2) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.400(17) .
C8 C13 1.374(16) .
C9 H9 0.9300 .
C9 C10 1.35(2) .
C10 H10 0.9300 .
C10 C11 1.35(2) .
C11 H11 0.9300 .
C11 C12 1.37(2) .
C12 H12 0.9300 .
C12 C13 1.353(16) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.337(19) .
C15 C20 1.407(17) .
C15 C21 1.437(19) .
C16 C17 1.45(2) .
C17 C18 1.37(2) .
C18 H18 0.9300 .
C18 C19 1.34(3) .
C19 H19 0.9300 .
C19 C20 1.32(2) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.344(17) .
C22 C27 1.394(15) .
C23 H23 0.9300 .
C23 C24 1.34(2) .
C24 H24 0.9300 .
C24 C25 1.37(2) .
C25 H25 0.9300 .
C25 C26 1.355(17) .
C26 H26 0.9300 .
C26 C27 1.365(16) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.4200 .
C32 C36 1.4200 .
C33 H33 0.9300 .
C33 H33A 0.9300 .
C33 C34 1.4200 .
C33 C34A 1.470(19) .
C34 H34 0.9300 .
C34 C35 1.4200 .
C35 H35 0.9300 .
C35 H35A 0.9300 .
C35 C36 1.4200 .
C35 C34A 1.466(19) .
C36 C37 1.403(17) .
C37 C38 1.47(2) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C34A H34A 0.9300 .
N4 C41 1.19(4) .
N4 C39 1.22(4) .
N4 C40 1.23(5) .
O11 C41 1.08(5) .
C41 H41 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
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 N1 C7 C1 16.9(16) .
Dy1 N1 C8 C9 -171.4(9) .
Dy1 N1 C8 C13 9.8(11) .
Dy1 O2 C2 C1 -47.1(14) .
Dy1 O2 C2 C3 135.2(8) .
Dy1 O3 C13 C8 2.2(12) .
Dy1 O3 C13 C12 -178.7(8) .
Dy1 O6 C27 C22 -166.2(7) .
Dy1 O6 C27 C26 13.1(16) .
Dy1 O9 C32 C33 146.9(11) .
Dy1 O9 C32 C36 -30.2(19) .
Dy1 O10 C37 C36 28(2) .
Dy1 O10 C37 C38 -151.7(14) .
Dy2 N2 C21 C15 -4.2(16) .
Dy2 N2 C22 C23 -149.3(10) .
Dy2 N2 C22 C27 29.0(11) .
Dy2 O2 C2 C1 146.3(9) 3_666
Dy2 O2 C2 C3 -31.4(12) 3_666
Dy2 O3 C13 C8 -113.4(9) .
Dy2 O3 C13 C12 65.6(12) .
Dy2 O4 C3 C2 26.2(12) 3_666
Dy2 O4 C3 C4 -154.7(11) 3_666
Dy2 O5 C16 C15 34(2) .
Dy2 O5 C16 C17 -147.7(10) .
Dy2 O6 C27 C22 -28.6(11) .
Dy2 O6 C27 C26 150.8(8) .
Dy2 O8 C29 N3 169.7(14) .
N1 C8 C9 C10 -173.5(12) .
N1 C8 C13 O3 -8.4(14) .
N1 C8 C13 C12 172.5(10) .
N2 C22 C23 C24 178.2(12) .
N2 C22 C27 O6 -1.8(14) .
N2 C22 C27 C26 178.8(9) .
O2 C2 C3 O4 -0.4(15) .
O2 C2 C3 C4 -179.5(11) .
O4 C3 C4 C5 177.6(13) .
O5 C16 C17 O7 1.0(19) .
O5 C16 C17 C18 176.5(13) .
O7 C17 C18 C19 178.7(17) .
O9 C32 C33 C34 -177.5(17) .
O9 C32 C33 C34A -159(2) .
O9 C32 C36 C35 177.5(17) .
O9 C32 C36 C37 -9(2) .
C1 C2 C3 O4 -178.2(10) .
C1 C2 C3 C4 2.7(17) .
C2 C1 C6 C5 -1(2) .
C2 C1 C7 N1 9.3(19) .
C2 C3 C4 C5 -3(2) .
C3 C4 C5 C6 2(2) .
C4 C5 C6 C1 0(2) .
C6 C1 C2 O2 -178.1(11) .
C6 C1 C2 C3 -0.4(17) .
C6 C1 C7 N1 -168.6(12) .
C7 N1 C8 C9 25.7(16) .
C7 N1 C8 C13 -153.1(10) .
C7 C1 C2 O2 4.0(17) .
C7 C1 C2 C3 -178.3(11) .
C7 C1 C6 C5 176.9(14) .
C8 N1 C7 C1 177.7(10) .
C8 C9 C10 C11 -3(2) .
C9 C8 C13 O3 172.7(11) .
C9 C8 C13 C12 -6.3(16) .
C9 C10 C11 C12 1(2) .
C10 C11 C12 C13 -3(2) .
C11 C12 C13 O3 -174.0(12) .
C11 C12 C13 C8 5.0(18) .
C13 C8 C9 C10 5.3(19) .
C14 O4 C3 C2 -164.8(12) .
C14 O4 C3 C4 14.2(19) .
C15 C16 C17 O7 179.8(13) .
C15 C16 C17 C18 -5(2) .
C16 C15 C20 C19 3(2) .
C16 C15 C21 N2 -15.8(19) .
C16 C17 C18 C19 4(3) .
C17 C18 C19 C20 0(3) .
C18 C19 C20 C15 -4(3) .
C20 C15 C16 O5 -179.7(12) .
C20 C15 C16 C17 1.6(19) .
C20 C15 C21 N2 167.6(12) .
C21 N2 C22 C23 28.7(17) .
C21 N2 C22 C27 -153.0(10) .
C21 C15 C16 O5 4(2) .
C21 C15 C16 C17 -174.9(12) .
C21 C15 C20 C19 179.4(13) .
C22 N2 C21 C15 178.3(10) .
C22 C23 C24 C25 2(2) .
C23 C22 C27 O6 176.6(10) .
C23 C22 C27 C26 -2.8(16) .
C23 C24 C25 C26 -1(2) .
C24 C25 C26 C27 -1.7(18) .
C25 C26 C27 O6 -175.7(10) .
C25 C26 C27 C22 3.6(16) .
C27 C22 C23 C24 -0.1(19) .
C28 O7 C17 C16 177.2(17) .
C28 O7 C17 C18 2(3) .
C30 N3 C29 O8 -10(4) .
C31 N3 C29 O8 176(2) .
C32 C33 C34 C35 0.0 .
C32 C33 C34A C35 -30(4) .
C32 C36 C37 O10 11(2) .
C32 C36 C37 C38 -170.0(15) .
C33 C32 C36 C35 0.0 .
C33 C32 C36 C37 173.9(17) .
C33 C34 C35 C36 0.0 .
C34 C35 C36 C32 0.0 .
C34 C35 C36 C37 -173.2(19) .
C35 C36 C37 O10 -177.1(14) .
C35 C36 C37 C38 2(2) .
C36 C32 C33 C34 0.0 .
C36 C32 C33 C34A 19(2) .
C36 C35 C34A C33 30(4) .
C34A C35 C36 C32 -19(2) .
C34A C35 C36 C37 168(3) .
C39 N4 C41 O11 -16(9) .
C40 N4 C41 O11 160(7) .
