#------------------------------------------------------------------------------
#$Date: 2018-04-04 04:37:37 +0300 (Wed, 04 Apr 2018) $
#$Revision: 207220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230406.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_7230406
loop_
_publ_author_name
'Qin, Yaru'
'Ge, Yu'
'Zhang, Shasha'
'Sun, Hao'
'Jing, Yu'
'Li, Yahong'
'Liu, Wei'
_publ_section_title
;
 A series of Ln4III clusters: Dy4 single molecule magnet and Tb4
 multi-responsive luminescent sensor for Fe3+,
 CrO42−/Cr2O72− and 4-nitroaniline
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              12641
_journal_paper_doi               10.1039/C8RA01485J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C74 H78 Dy4 N6 O26, 2(C H4 O)'
_chemical_formula_sum            'C76 H86 Dy4 N6 O28'
_chemical_formula_weight         2181.50
_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             2017-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.03
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.457(03)
_cell_length_b                   11.905(02)
_cell_length_c                   24.500(06)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.290
_cell_volume                     3903.3(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       '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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53678
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.928
_exptl_absorpt_coefficient_mu    3.872
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1138 before and 0.0497 after correction. The Ratio of minimum to maximum transmission is 0.8884. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8944
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0040P)²+12.1803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7995
_reflns_number_total             8944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra01485j2.cif
_cod_data_source_block           mo_dy4xws_0m
_cod_original_cell_volume        3903.1(07)
_cod_database_code               7230406
_shelx_shelxl_version_number     2014/7
_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.
;
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C37A(0.5) H37D(0.5)
 H37E(0.5) H37F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C37A(H37D,H37E,H37F)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_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 1.18449(2) 0.69608(2) 0.64402(2) 0.01349(4) Uani 1 1 d . . . . .
Dy2 Dy 1.09977(2) 0.92687(2) 0.54942(2) 0.01338(4) Uani 1 1 d . . . . .
O1 O 1.05152(18) 0.7606(2) 0.58637(10) 0.0147(5) Uani 1 1 d . . . . .
O2 O 1.0267(2) 0.7807(2) 0.47875(11) 0.0219(6) Uani 1 1 d . . . . .
O3 O 1.24830(19) 0.5286(2) 0.64795(11) 0.0197(6) Uani 1 1 d . . . . .
O4 O 1.4160(2) 0.3956(2) 0.68036(12) 0.0246(6) Uani 1 1 d . . . . .
O5 O 1.21319(18) 0.8925(2) 0.62877(10) 0.0145(5) Uani 1 1 d . . . . .
O6 O 1.35115(19) 0.7574(2) 0.67922(11) 0.0207(6) Uani 1 1 d . . . . .
O7 O 1.06620(19) 1.0263(2) 0.47005(10) 0.0168(6) Uani 1 1 d . . . . .
O8 O 0.9990(2) 1.0085(2) 0.36872(11) 0.0220(6) Uani 1 1 d . . . . .
O9 O 1.22712(19) 0.8456(2) 0.51174(11) 0.0196(6) Uani 1 1 d . . . . .
O10 O 1.26884(19) 0.6972(2) 0.56451(11) 0.0197(6) Uani 1 1 d . . . . .
O11 O 1.2128(2) 0.6551(3) 0.74597(12) 0.0272(7) Uani 1 1 d . . . . .
O12 O 1.1044(2) 0.7815(2) 0.71940(12) 0.0278(7) Uani 1 1 d . . . . .
O13 O 1.1366(2) 0.7462(3) 0.80675(12) 0.0343(8) Uani 1 1 d . . . . .
N1 N 1.0453(2) 0.5652(3) 0.65877(13) 0.0184(7) Uani 1 1 d . . . . .
N2 N 1.2133(2) 1.0870(3) 0.54955(14) 0.0229(7) Uani 1 1 d . . . . .
N3 N 1.1517(3) 0.7281(3) 0.75897(14) 0.0232(8) Uani 1 1 d . . . . .
C1 C 0.9804(3) 0.6959(3) 0.55811(16) 0.0172(8) Uani 1 1 d . . . . .
C2 C 0.9665(3) 0.7028(3) 0.50072(16) 0.0204(8) Uani 1 1 d . . . . .
C3 C 1.0508(3) 0.7603(4) 0.42384(16) 0.0260(9) Uani 1 1 d . . . . .
H3A H 0.9911 0.7719 0.3979 0.039 Uiso 1 1 calc GR . . . .
H3B H 1.0742 0.6828 0.4209 0.039 Uiso 1 1 calc GR . . . .
H3C H 1.1034 0.8123 0.4153 0.039 Uiso 1 1 calc GR . . . .
C4 C 0.8962(3) 0.6359(4) 0.47005(18) 0.0265(9) Uani 1 1 d . . . . .
H4 H 0.8881 0.6403 0.4311 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8384(3) 0.5630(4) 0.49729(19) 0.0309(10) Uani 1 1 d . . . . .
H5 H 0.7896 0.5176 0.4769 0.037 Uiso 1 1 calc R . . . .
C6 C 0.8510(3) 0.5557(4) 0.55417(18) 0.0268(9) Uani 1 1 d . . . . .
H6 H 0.8109 0.5051 0.5723 0.032 Uiso 1 1 calc R . . . .
C7 C 0.9220(3) 0.6222(3) 0.58507(16) 0.0192(8) Uani 1 1 d . . . . .
C8 C 0.9431(3) 0.6108(3) 0.64624(17) 0.0207(8) Uani 1 1 d . . . . .
H8A H 0.9380 0.6850 0.6640 0.025 Uiso 1 1 calc R . . . .
H8B H 0.8939 0.5596 0.6604 0.025 Uiso 1 1 calc R . . . .
C9 C 1.0517(3) 0.4638(3) 0.67639(15) 0.0188(8) Uani 1 1 d . . . . .
H9 H 0.9907 0.4274 0.6818 0.023 Uiso 1 1 calc R . . . .
C10 C 1.1428(3) 0.3984(3) 0.68894(15) 0.0166(8) Uani 1 1 d . . . . .
C11 C 1.1343(3) 0.2972(3) 0.71765(16) 0.0221(9) Uani 1 1 d . . . . .
H11 H 1.0704 0.2727 0.7260 0.027 Uiso 1 1 calc R . . . .
C12 C 1.2172(3) 0.2330(3) 0.73390(17) 0.0252(9) Uani 1 1 d . . . . .
H12 H 1.2111 0.1657 0.7541 0.030 Uiso 1 1 calc R . . . .
C13 C 1.3104(3) 0.2681(3) 0.72026(16) 0.0227(9) Uani 1 1 d . . . . .
H13 H 1.3679 0.2242 0.7314 0.027 Uiso 1 1 calc R . . . .
C14 C 1.3204(3) 0.3649(3) 0.69102(16) 0.0199(8) Uani 1 1 d . . . . .
C15 C 1.2371(3) 0.4349(3) 0.67488(15) 0.0173(8) Uani 1 1 d . . . . .
C16 C 1.4288(3) 0.4202(4) 0.62409(18) 0.0271(9) Uani 1 1 d . . . . .
H16A H 1.4064 0.3559 0.6010 0.041 Uiso 1 1 calc GR . . . .
H16B H 1.4995 0.4350 0.6207 0.041 Uiso 1 1 calc GR . . . .
H16C H 1.3891 0.4865 0.6122 0.041 Uiso 1 1 calc GR . . . .
C17 C 1.3063(3) 0.9333(3) 0.64069(15) 0.0169(8) Uani 1 1 d . . . . .
C18 C 1.3820(3) 0.8645(3) 0.66645(16) 0.0182(8) Uani 1 1 d . . . . .
C19 C 1.4233(3) 0.6847(4) 0.70868(19) 0.0290(10) Uani 1 1 d . . . . .
H19A H 1.3925 0.6116 0.7145 0.043 Uiso 1 1 calc GR . . . .
H19B H 1.4463 0.7184 0.7443 0.043 Uiso 1 1 calc GR . . . .
H19C H 1.4804 0.6744 0.6874 0.043 Uiso 1 1 calc GR . . . .
C20 C 1.4793(3) 0.9018(3) 0.67900(17) 0.0232(9) Uani 1 1 d . . . . .
H20 H 1.5288 0.8532 0.6965 0.028 Uiso 1 1 calc R . . . .
C21 C 1.5034(3) 1.0104(4) 0.66571(18) 0.0263(10) Uani 1 1 d . . . . .
H21 H 1.5703 1.0361 0.6731 0.032 Uiso 1 1 calc R . . . .
C22 C 1.4308(3) 1.0817(4) 0.64183(17) 0.0237(9) Uani 1 1 d . . . . .
H22 H 1.4478 1.1568 0.6336 0.028 Uiso 1 1 calc R . . . .
C23 C 1.3329(3) 1.0446(3) 0.62965(16) 0.0185(8) Uani 1 1 d . . . . .
C24 C 1.2544(3) 1.1256(3) 0.60398(17) 0.0232(9) Uani 1 1 d . . . . .
H24A H 1.1999 1.1324 0.6279 0.028 Uiso 1 1 calc R . . . .
H24B H 1.2847 1.2008 0.6009 0.028 Uiso 1 1 calc R . . . .
C25 C 1.2525(3) 1.1297(3) 0.50852(18) 0.0249(9) Uani 1 1 d . . . . .
H25 H 1.3054 1.1820 0.5164 0.030 Uiso 1 1 calc R . . . .
C26 C 1.2228(3) 1.1043(4) 0.45096(17) 0.0235(9) Uani 1 1 d . . . . .
C27 C 1.2853(3) 1.1344(4) 0.41064(19) 0.0360(12) Uani 1 1 d . . . . .
H27 H 1.3482 1.1686 0.4210 0.043 Uiso 1 1 calc R . . . .
C28 C 1.2549(3) 1.1141(5) 0.3562(2) 0.0418(13) Uani 1 1 d . . . . .
H28 H 1.2987 1.1310 0.3294 0.050 Uiso 1 1 calc R . . . .
C29 C 1.1613(3) 1.0692(4) 0.33990(19) 0.0343(11) Uani 1 1 d . . . . .
H29 H 1.1411 1.0556 0.3022 0.041 Uiso 1 1 calc R . . . .
C30 C 1.0984(3) 1.0449(3) 0.37856(17) 0.0230(9) Uani 1 1 d . . . . .
C31 C 1.1298(3) 1.0569(3) 0.43470(16) 0.0203(8) Uani 1 1 d . . . . .
C32 C 0.9666(3) 0.9794(4) 0.31310(16) 0.0276(10) Uani 1 1 d . . . . .
H32A H 0.8953 0.9608 0.3097 0.041 Uiso 1 1 calc GR . . . .
H32B H 1.0047 0.9144 0.3023 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.9776 1.0432 0.2891 0.041 Uiso 1 1 calc GR . . . .
C33 C 1.2844(3) 0.7647(3) 0.52687(16) 0.0184(8) Uani 1 1 d . . . . .
C34 C 1.3781(3) 0.7529(4) 0.49685(18) 0.0254(9) Uani 1 1 d . . . . .
C35 C 1.3445(4) 0.7419(5) 0.4351(2) 0.0429(13) Uani 1 1 d . . . . .
H35A H 1.3050 0.6731 0.4285 0.064 Uiso 1 1 calc GR . . . .
H35B H 1.4034 0.7384 0.4148 0.064 Uiso 1 1 calc GR . . . .
H35C H 1.3037 0.8070 0.4228 0.064 Uiso 1 1 calc GR . . . .
C36 C 1.4382(3) 0.8617(4) 0.5060(2) 0.0379(12) Uani 1 1 d . . . . .
H36A H 1.3968 0.9255 0.4923 0.057 Uiso 1 1 calc GR . . . .
H36B H 1.4977 0.8577 0.4862 0.057 Uiso 1 1 calc GR . . . .
H36C H 1.4585 0.8715 0.5453 0.057 Uiso 1 1 calc GR . . . .
C37 C 1.4303(9) 0.6430(9) 0.5091(5) 0.035(3) Uani 0.5 1 d . U P A 1
H37A H 1.3832 0.5812 0.5004 0.053 Uiso 0.5 1 calc GR . P A 1
H37B H 1.4554 0.6400 0.5481 0.053 Uiso 0.5 1 calc GR . P A 1
H37C H 1.4864 0.6361 0.4868 0.053 Uiso 0.5 1 calc GR . P A 1
O14 O 1.6190(3) 0.5231(3) 0.7114(2) 0.0608(11) Uani 1 1 d . . . . .
H14 H 1.5635 0.4921 0.7137 0.091 Uiso 1 1 calc GR . . . .
C38 C 1.6908(4) 0.4410(5) 0.7038(2) 0.0481(14) Uani 1 1 d . . . . .
H38A H 1.7225 0.4582 0.6705 0.072 Uiso 1 1 calc GR . . . .
H38B H 1.6585 0.3672 0.6999 0.072 Uiso 1 1 calc GR . . . .
H38C H 1.7416 0.4403 0.7355 0.072 Uiso 1 1 calc GR . . . .
C37A C 1.4503(7) 0.6646(8) 0.5259(4) 0.024(2) Uani 0.5 1 d . U P A 2
H37D H 1.4189 0.5903 0.5230 0.036 Uiso 0.5 1 calc GR . P A 2
H37E H 1.4652 0.6847 0.5647 0.036 Uiso 0.5 1 calc GR . P A 2
H37F H 1.5125 0.6631 0.5084 0.036 Uiso 0.5 1 calc GR . P A 2
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
O1 Dy1 O5 72.91(8) . .
O1 Dy1 O6 138.57(9) . .
O1 Dy1 O10 84.34(9) . .
O1 Dy1 O11 134.32(9) . .
O1 Dy1 O12 87.05(9) . .
O1 Dy1 N1 75.46(10) . .
O1 Dy1 N3 111.28(9) . .
O3 Dy1 O1 127.96(10) . .
O3 Dy1 O5 146.22(9) . .
O3 Dy1 O6 85.07(9) . .
O3 Dy1 O10 79.57(9) . .
O3 Dy1 O11 76.19(10) . .
O3 Dy1 O12 123.41(10) . .
O3 Dy1 N1 73.68(10) . .
O3 Dy1 N3 100.15(10) . .
O5 Dy1 O6 66.78(8) . .
O5 Dy1 O11 109.29(9) . .
O5 Dy1 O12 78.73(9) . .
O5 Dy1 N1 139.97(9) . .
O5 Dy1 N3 93.79(9) . .
O6 Dy1 O11 70.75(9) . .
O6 Dy1 O12 94.05(10) . .
O6 Dy1 N1 144.74(10) . .
O6 Dy1 N3 81.15(9) . .
O10 Dy1 O5 76.52(9) . .
O10 Dy1 O6 77.57(9) . .
O10 Dy1 O11 141.31(9) . .
O10 Dy1 O12 155.21(9) . .
O10 Dy1 N1 123.94(10) . .
O10 Dy1 N3 158.66(9) . .
O11 Dy1 N3 25.47(9) . .
O12 Dy1 O11 51.01(9) . .
O12 Dy1 N1 75.73(10) . .
O1 Dy2 O2 65.13(9) . .
O1 Dy2 O5 73.33(8) . .
O1 Dy2 O7 88.98(9) . 3_776
O1 Dy2 O8 76.44(9) . 3_776
O1 Dy2 N2 150.93(10) . .
O2 Dy2 O8 121.43(9) . 3_776
O5 Dy2 O2 126.88(9) . .
O5 Dy2 O8 76.11(8) . 3_776
O5 Dy2 N2 77.62(10) . .
O7 Dy2 O1 138.07(9) . .
O7 Dy2 O2 75.52(9) . .
O7 Dy2 O2 74.38(9) 3_776 .
O7 Dy2 O5 147.05(9) . .
O7 Dy2 O5 137.43(9) 3_776 .
O7 Dy2 O7 66.22(10) . 3_776
O7 Dy2 O8 62.03(8) 3_776 3_776
O7 Dy2 O8 115.26(9) . 3_776
O7 Dy2 N2 70.37(10) . .
O7 Dy2 N2 113.84(10) 3_776 .
O9 Dy2 O1 92.89(9) . .
O9 Dy2 O2 71.77(9) . .
O9 Dy2 O5 79.06(9) . .
O9 Dy2 O7 87.96(9) . .
O9 Dy2 O7 141.57(9) . 3_776
O9 Dy2 O8 154.87(9) . 3_776
O9 Dy2 N2 80.36(11) . .
N2 Dy2 O2 136.27(10) . .
N2 Dy2 O8 97.86(10) . 3_776
Dy1 O1 Dy2 107.27(10) . .
C1 O1 Dy1 125.8(2) . .
C1 O1 Dy2 120.0(2) . .
C2 O2 Dy2 113.0(2) . .
C2 O2 C3 116.8(3) . .
C3 O2 Dy2 129.5(2) . .
C15 O3 Dy1 137.5(2) . .
C14 O4 C16 116.2(3) . .
Dy2 O5 Dy1 101.23(9) . .
C17 O5 Dy1 118.6(2) . .
C17 O5 Dy2 128.1(2) . .
C18 O6 Dy1 118.9(2) . .
C18 O6 C19 117.7(3) . .
C19 O6 Dy1 123.2(2) . .
Dy2 O7 Dy2 113.78(10) . 3_776
C31 O7 Dy2 127.8(2) . .
C31 O7 Dy2 118.4(2) . 3_776
C30 O8 Dy2 109.1(2) . 3_776
C30 O8 C32 115.4(3) . .
C32 O8 Dy2 131.9(2) . 3_776
C33 O9 Dy2 132.4(2) . .
C33 O10 Dy1 137.9(2) . .
N3 O11 Dy1 94.7(2) . .
N3 O12 Dy1 98.2(2) . .
C8 N1 Dy1 115.9(2) . .
C9 N1 Dy1 127.8(3) . .
C9 N1 C8 116.3(3) . .
C24 N2 Dy2 115.0(2) . .
C25 N2 Dy2 127.9(3) . .
C25 N2 C24 116.2(4) . .
O11 N3 Dy1 59.85(19) . .
O11 N3 O12 116.1(3) . .
O12 N3 Dy1 56.29(18) . .
O13 N3 Dy1 177.2(3) . .
O13 N3 O11 122.6(4) . .
O13 N3 O12 121.3(4) . .
O1 C1 C2 119.4(3) . .
O1 C1 C7 121.2(3) . .
C7 C1 C2 119.4(3) . .
O2 C2 C1 114.2(3) . .
O2 C2 C4 124.6(4) . .
C4 C2 C1 121.2(4) . .
O2 C3 H3A 109.5 . .
O2 C3 H3B 109.5 . .
O2 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4 120.6 . .
C5 C4 C2 118.9(4) . .
C5 C4 H4 120.6 . .
C4 C5 H5 119.7 . .
C4 C5 C6 120.5(4) . .
C6 C5 H5 119.7 . .
C5 C6 H6 119.6 . .
C5 C6 C7 120.8(4) . .
C7 C6 H6 119.6 . .
C1 C7 C6 119.2(4) . .
C1 C7 C8 118.3(3) . .
C6 C7 C8 122.4(4) . .
N1 C8 C7 108.3(3) . .
N1 C8 H8A 110.0 . .
N1 C8 H8B 110.0 . .
C7 C8 H8A 110.0 . .
C7 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
N1 C9 H9 116.6 . .
N1 C9 C10 126.8(4) . .
C10 C9 H9 116.6 . .
C11 C10 C9 116.9(4) . .
C11 C10 C15 120.4(4) . .
C15 C10 C9 122.7(3) . .
C10 C11 H11 119.5 . .
C12 C11 C10 121.0(4) . .
C12 C11 H11 119.5 . .
C11 C12 H12 120.5 . .
C11 C12 C13 119.1(4) . .
C13 C12 H12 120.5 . .
C12 C13 H13 119.4 . .
C14 C13 C12 121.2(4) . .
C14 C13 H13 119.4 . .
O4 C14 C15 120.9(3) . .
C13 C14 O4 117.6(4) . .
C13 C14 C15 121.4(4) . .
O3 C15 C10 122.4(3) . .
O3 C15 C14 120.7(3) . .
C10 C15 C14 117.0(3) . .
O4 C16 H16A 109.5 . .
O4 C16 H16B 109.5 . .
O4 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O5 C17 C18 120.1(3) . .
O5 C17 C23 123.2(3) . .
C18 C17 C23 116.7(3) . .
O6 C18 C17 114.7(3) . .
C20 C18 O6 122.9(3) . .
C20 C18 C17 122.5(4) . .
O6 C19 H19A 109.5 . .
O6 C19 H19B 109.5 . .
O6 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20 120.4 . .
C21 C20 C18 119.2(4) . .
C21 C20 H20 120.4 . .
C20 C21 H21 119.9 . .
C22 C21 C20 120.2(4) . .
C22 C21 H21 119.9 . .
C21 C22 H22 119.7 . .
C21 C22 C23 120.6(4) . .
C23 C22 H22 119.7 . .
C17 C23 C24 120.0(3) . .
C22 C23 C17 120.7(4) . .
C22 C23 C24 119.3(4) . .
N2 C24 C23 111.0(3) . .
N2 C24 H24A 109.4 . .
N2 C24 H24B 109.4 . .
C23 C24 H24A 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
N2 C25 H25 117.3 . .
N2 C25 C26 125.5(4) . .
C26 C25 H25 117.3 . .
C27 C26 C25 120.1(4) . .
C31 C26 C25 120.6(4) . .
C31 C26 C27 119.2(4) . .
C26 C27 H27 120.1 . .
C28 C27 C26 119.8(4) . .
C28 C27 H27 120.1 . .
C27 C28 H28 119.5 . .
C27 C28 C29 121.1(4) . .
C29 C28 H28 119.5 . .
C28 C29 H29 120.3 . .
C30 C29 C28 119.4(4) . .
C30 C29 H29 120.3 . .
O8 C30 C31 112.6(3) . .
C29 C30 O8 126.5(4) . .
C29 C30 C31 120.9(4) . .
O7 C31 C26 123.0(4) . .
O7 C31 C30 117.5(4) . .
C26 C31 C30 119.4(4) . .
O8 C32 H32A 109.5 . .
O8 C32 H32B 109.5 . .
O8 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O9 C33 C34 115.9(3) . .
O10 C33 O9 124.0(4) . .
O10 C33 C34 120.1(3) . .
C33 C34 C35 107.9(3) . .
C33 C34 C37A 110.4(5) . .
C35 C34 C37A 119.9(5) . .
C36 C34 C33 107.5(3) . .
C36 C34 C35 108.2(4) . .
C36 C34 C37A 102.1(5) . .
C37 C34 C33 112.1(5) . .
C37 C34 C35 101.8(6) . .
C37 C34 C36 118.7(6) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C38 O14 H14 109.5 . .
O14 C38 H38A 109.5 . .
O14 C38 H38B 109.5 . .
O14 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C34 C37A H37D 109.5 . .
C34 C37A H37E 109.5 . .
C34 C37A H37F 109.5 . .
H37D C37A H37E 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.293(2) .
Dy1 O3 2.169(3) .
Dy1 O5 2.405(2) .
Dy1 O6 2.429(3) .
Dy1 O10 2.355(3) .
Dy1 O11 2.534(3) .
Dy1 O12 2.455(3) .
Dy1 N1 2.491(3) .
Dy1 N3 2.921(3) .
Dy2 O1 2.298(2) .
Dy2 O2 2.575(3) .
Dy2 O5 2.378(2) .
Dy2 O7 2.281(2) .
Dy2 O7 2.303(2) 3_776
Dy2 O8 2.635(3) 3_776
Dy2 O9 2.249(3) .
Dy2 N2 2.443(3) .
O1 C1 1.360(4) .
O2 C2 1.378(5) .
O2 C3 1.437(5) .
O3 C15 1.312(4) .
O4 C14 1.388(5) .
O4 C16 1.437(5) .
O5 C17 1.348(4) .
O6 C18 1.387(4) .
O6 C19 1.437(4) .
O7 Dy2 2.303(2) 3_776
O7 C31 1.331(4) .
O8 Dy2 2.635(3) 3_776
O8 C30 1.402(5) .
O8 C32 1.429(5) .
O9 C33 1.265(5) .
O10 C33 1.257(5) .
O11 N3 1.260(4) .
O12 N3 1.273(4) .
O13 N3 1.228(4) .
N1 C8 1.480(5) .
N1 C9 1.283(5) .
N2 C24 1.463(5) .
N2 C25 1.288(5) .
C1 C2 1.401(5) .
C1 C7 1.390(5) .
C2 C4 1.395(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4 0.9500 .
C4 C5 1.382(6) .
C5 H5 0.9500 .
C5 C6 1.389(6) .
C6 H6 0.9500 .
C6 C7 1.400(5) .
C7 C8 1.502(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9 0.9500 .
C9 C10 1.456(5) .
C10 C11 1.406(5) .
C10 C15 1.418(5) .
C11 H11 0.9500 .
C11 C12 1.377(6) .
C12 H12 0.9500 .
C12 C13 1.395(6) .
C13 H13 0.9500 .
C13 C14 1.371(5) .
C14 C15 1.419(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.404(5) .
C17 C23 1.406(5) .
C18 C20 1.386(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20 0.9500 .
C20 C21 1.380(6) .
C21 H21 0.9500 .
C21 C22 1.377(6) .
C22 H22 0.9500 .
C22 C23 1.392(5) .
C23 C24 1.516(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25 0.9500 .
C25 C26 1.456(6) .
C26 C27 1.410(6) .
C26 C31 1.392(6) .
C27 H27 0.9500 .
C27 C28 1.374(7) .
C28 H28 0.9500 .
C28 C29 1.388(7) .
C29 H29 0.9500 .
C29 C30 1.366(6) .
C30 C31 1.403(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.532(5) .
C34 C35 1.538(6) .
C34 C36 1.531(6) .
C34 C37 1.500(11) .
C34 C37A 1.553(10) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O14 H14 0.8400 .
O14 C38 1.400(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C16 H16C O3 0.98 2.23 2.864(5) 121.5
C19 H19A O3 0.98 2.60 3.237(5) 123.1
O14 H14 O4 0.84 2.36 3.148(5) 155.6
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 O1 C1 C2 -121.0(3) .
Dy1 O1 C1 C7 58.3(4) .
Dy1 O3 C15 C10 35.8(6) .
Dy1 O3 C15 C14 -144.6(3) .
Dy1 O5 C17 C18 -6.2(4) .
Dy1 O5 C17 C23 175.2(3) .
Dy1 O6 C18 C17 9.2(4) .
Dy1 O6 C18 C20 -172.0(3) .
Dy1 O10 C33 O9 -26.0(6) .
Dy1 O10 C33 C34 153.0(3) .
Dy1 O11 N3 O12 2.6(3) .
Dy1 O11 N3 O13 -178.6(3) .
Dy1 O12 N3 O11 -2.7(3) .
Dy1 O12 N3 O13 178.5(3) .
Dy1 N1 C8 C7 71.4(3) .
Dy1 N1 C9 C10 -4.0(6) .
Dy2 O1 C1 C2 26.1(4) .
Dy2 O1 C1 C7 -154.5(3) .
Dy2 O2 C2 C1 -18.5(4) .
Dy2 O2 C2 C4 160.8(3) .
Dy2 O5 C17 C18 -141.3(3) .
Dy2 O5 C17 C23 40.0(5) .
Dy2 O7 C31 C26 -46.1(5) .
Dy2 O7 C31 C26 135.4(3) 3_776
Dy2 O7 C31 C30 136.9(3) .
Dy2 O7 C31 C30 -41.6(4) 3_776
Dy2 O8 C30 C29 -151.9(4) 3_776
Dy2 O8 C30 C31 27.0(4) 3_776
Dy2 O9 C33 O10 13.3(6) .
Dy2 O9 C33 C34 -165.7(3) .
Dy2 N2 C24 C23 73.6(4) .
Dy2 N2 C25 C26 12.3(6) .
O1 C1 C2 O2 -2.3(5) .
O1 C1 C2 C4 178.4(4) .
O1 C1 C7 C6 -178.9(3) .
O1 C1 C7 C8 -3.4(5) .
O2 C2 C4 C5 -178.1(4) .
O4 C14 C15 O3 2.2(6) .
O4 C14 C15 C10 -178.1(3) .
O5 C17 C18 O6 -2.0(5) .
O5 C17 C18 C20 179.2(4) .
O5 C17 C23 C22 -178.7(4) .
O5 C17 C23 C24 1.1(6) .
O6 C18 C20 C21 -178.9(4) .
O8 C30 C31 O7 4.2(5) .
O8 C30 C31 C26 -172.8(3) .
O9 C33 C34 C35 -57.1(5) .
O9 C33 C34 C36 59.4(5) .
O9 C33 C34 C37 -168.5(6) .
O9 C33 C34 C37A 170.1(5) .
O10 C33 C34 C35 123.8(4) .
O10 C33 C34 C36 -119.7(4) .
O10 C33 C34 C37 12.5(7) .
O10 C33 C34 C37A -9.0(7) .
N1 C9 C10 C11 168.0(4) .
N1 C9 C10 C15 -10.1(6) .
N2 C25 C26 C27 -164.8(4) .
N2 C25 C26 C31 19.3(6) .
C1 C2 C4 C5 1.1(6) .
C1 C7 C8 N1 -63.1(4) .
C2 C1 C7 C6 0.5(6) .
C2 C1 C7 C8 176.0(3) .
C2 C4 C5 C6 -0.7(6) .
C3 O2 C2 C1 153.0(3) .
C3 O2 C2 C4 -27.8(5) .
C4 C5 C6 C7 0.3(7) .
C5 C6 C7 C1 -0.2(6) .
C5 C6 C7 C8 -175.4(4) .
C6 C7 C8 N1 112.2(4) .
C7 C1 C2 O2 178.3(3) .
C7 C1 C2 C4 -1.0(6) .
C8 N1 C9 C10 176.8(4) .
C9 N1 C8 C7 -109.3(4) .
C9 C10 C11 C12 -176.4(4) .
C9 C10 C15 O3 -2.3(6) .
C9 C10 C15 C14 178.1(3) .
C10 C11 C12 C13 -1.7(6) .
C11 C10 C15 O3 179.7(3) .
C11 C10 C15 C14 0.1(5) .
C11 C12 C13 C14 -0.1(6) .
C12 C13 C14 O4 178.3(4) .
C12 C13 C14 C15 1.9(6) .
C13 C14 C15 O3 178.5(4) .
C13 C14 C15 C10 -1.8(6) .
C15 C10 C11 C12 1.7(6) .
C16 O4 C14 C13 128.6(4) .
C16 O4 C14 C15 -54.9(5) .
C17 C18 C20 C21 -0.2(6) .
C17 C23 C24 N2 -62.1(5) .
C18 C17 C23 C22 2.7(5) .
C18 C17 C23 C24 -177.6(3) .
C18 C20 C21 C22 2.0(6) .
C19 O6 C18 C17 -176.3(3) .
C19 O6 C18 C20 2.5(6) .
C20 C21 C22 C23 -1.4(6) .
C21 C22 C23 C17 -1.0(6) .
C21 C22 C23 C24 179.3(4) .
C22 C23 C24 N2 117.7(4) .
C23 C17 C18 O6 176.7(3) .
C23 C17 C18 C20 -2.1(6) .
C24 N2 C25 C26 -179.4(4) .
C25 N2 C24 C23 -96.3(4) .
C25 C26 C27 C28 -177.5(4) .
C25 C26 C31 O7 -4.0(6) .
C25 C26 C31 C30 172.9(4) .
C26 C27 C28 C29 3.2(8) .
C27 C26 C31 O7 -179.9(4) .
C27 C26 C31 C30 -3.0(6) .
C27 C28 C29 C30 0.0(8) .
C28 C29 C30 O8 174.2(4) .
C28 C29 C30 C31 -4.7(7) .
C29 C30 C31 O7 -176.8(4) .
C29 C30 C31 C26 6.2(6) .
C31 C26 C27 C28 -1.6(7) .
C32 O8 C30 C29 9.5(6) .
C32 O8 C30 C31 -171.6(3) .
