#------------------------------------------------------------------------------
#$Date: 2022-09-16 01:33:28 +0300 (Fri, 16 Sep 2022) $
#$Revision: 277901 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/12/7711249.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_7711249
loop_
_publ_author_name
'Mandal, Shuvankar'
'Pramanik, Abhishek'
'Dey, Sourav'
'Carrella, Luca M.'
'Rajaraman, Gopalan'
'Rentschler, Eva'
'Mohanta, Sasankasekhar'
_publ_section_title
;
 Experimental and theoretical investigations on three DyIII4 single
 molecule magnets: structural and magneto-structural correlations
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02348B
_journal_year                    2022
_chemical_formula_sum            'C70 H74 Dy4 N6 O20'
_chemical_formula_weight         1969.35
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.216(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0913(6)
_cell_length_b                   17.7473(9)
_cell_length_c                   17.5153(9)
_cell_measurement_reflns_used    7294
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.30
_cell_volume                     3626.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0597
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.848
_diffrn_reflns_theta_min         1.664
_exptl_absorpt_coefficient_mu    4.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.594
_exptl_transmission_factor_min   0.522
_refine_diff_density_max         2.312
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0398
_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)+(0.0650P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5420
_reflns_number_total             6967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02348b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711249
_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.
;
_shelx_estimated_absorpt_t_min   0.522
_shelx_estimated_absorpt_t_max   0.594
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
C1 C 0.7738(7) 1.0482(4) 0.6336(4) 0.061(2) Uani 1 1 d . . . . .
C2 C 0.7569(10) 1.0197(6) 0.5555(5) 0.082(3) Uani 1 1 d . . . . .
C3 C 0.6610(12) 1.0412(7) 0.4960(5) 0.111(4) Uani 1 1 d . . . . .
H3 H 0.6515 1.0229 0.4449 0.133 Uiso 1 1 calc R U . . .
C4 C 0.5791(11) 1.0899(7) 0.5119(7) 0.106(4) Uani 1 1 d . . . . .
H4 H 0.5131 1.1010 0.4724 0.127 Uiso 1 1 calc R U . . .
C5 C 0.5947(8) 1.1202(5) 0.5826(5) 0.088(3) Uani 1 1 d . . . . .
H5 H 0.5415 1.1548 0.5913 0.106 Uiso 1 1 calc R U . . .
C6 C 0.6909(8) 1.1013(4) 0.6459(5) 0.069(2) Uani 1 1 d . . . . .
C7 C 0.7004(6) 1.1367(4) 0.7200(5) 0.066(2) Uani 1 1 d . . . . .
H7 H 0.6529 1.1778 0.7203 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7752(6) 1.1620(4) 0.8543(4) 0.0514(17) Uani 1 1 d . . . . .
C9 C 0.6866(6) 1.2053(4) 0.8683(5) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.6151 1.2047 0.8320 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7030(8) 1.2483(5) 0.9340(6) 0.075(2) Uani 1 1 d . . . . .
H10 H 0.6431 1.2770 0.9426 0.090 Uiso 1 1 calc R U . . .
C11 C 1.1919(8) 0.7506(5) 1.0120(5) 0.074(2) Uani 1 1 d . . . . .
H11 H 1.1797 0.7194 0.9679 0.089 Uiso 1 1 calc R U . . .
C12 C 1.1035(7) 0.7960(4) 1.0229(4) 0.0548(18) Uani 1 1 d . . . . .
H12 H 1.0327 0.7952 0.9856 0.066 Uiso 1 1 calc R U . . .
C13 C 1.1197(5) 0.8424(3) 1.0885(4) 0.0437(15) Uani 1 1 d . . . . .
C14 C 0.8376(17) 0.9395(9) 0.4730(7) 0.161(7) Uani 1 1 d . . . . .
H14A H 0.8415 0.9798 0.4364 0.193 Uiso 1 1 calc R U . . .
H14B H 0.7673 0.9115 0.4521 0.193 Uiso 1 1 calc R U . . .
C15 C 0.9378(18) 0.8894(9) 0.4837(9) 0.179(8) Uani 1 1 d . . . . .
H15A H 1.0068 0.9184 0.5014 0.269 Uiso 1 1 calc R U . . .
H15B H 0.9366 0.8657 0.4342 0.269 Uiso 1 1 calc R U . . .
H15C H 0.9352 0.8516 0.5223 0.269 Uiso 1 1 calc R U . . .
C16 C 0.6624(6) 1.0047(4) 0.8794(4) 0.0459(16) Uani 1 1 d . . . . .
C17 C 0.6102(6) 0.9875(5) 0.8005(5) 0.059(2) Uani 1 1 d . . . . .
C18 C 0.4974(7) 1.0024(5) 0.7669(6) 0.078(3) Uani 1 1 d . . . . .
H18 H 0.4637 0.9890 0.7146 0.093 Uiso 1 1 calc R U . . .
C19 C 0.4335(8) 1.0375(6) 0.8113(6) 0.083(3) Uani 1 1 d . . . . .
H19 H 0.3568 1.0489 0.7885 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4824(6) 1.0554(5) 0.8888(6) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.4387 1.0787 0.9184 0.085 Uiso 1 1 calc R U . . .
C21 C 0.5983(6) 1.0389(4) 0.9241(4) 0.0549(18) Uani 1 1 d . . . . .
C22 C 0.6417(6) 1.0593(4) 1.0060(5) 0.0561(19) Uani 1 1 d . . . . .
H22 H 0.5927 1.0873 1.0279 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7668(6) 1.0693(4) 1.1324(4) 0.0536(18) Uani 1 1 d . . . . .
C24 C 0.7111(8) 1.1292(5) 1.1578(6) 0.077(2) Uani 1 1 d . . . . .
H24 H 0.6561 1.1572 1.1218 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7395(10) 1.1467(6) 1.2387(6) 0.092(3) Uani 1 1 d . . . . .
H25 H 0.7049 1.1878 1.2560 0.110 Uiso 1 1 calc R U . . .
C26 C 0.8153(9) 1.1054(6) 1.2916(5) 0.081(3) Uani 1 1 d . . . . .
H26 H 0.8299 1.1164 1.3453 0.097 Uiso 1 1 calc R U . . .
C27 C 0.8716(7) 1.0471(5) 1.2671(5) 0.068(2) Uani 1 1 d . . . . .
H27 H 0.9250 1.0195 1.3046 0.081 Uiso 1 1 calc R U . . .
C28 C 0.8510(6) 1.0280(4) 1.1878(4) 0.0511(17) Uani 1 1 d . . . . .
C29 C 0.6395(8) 0.9087(6) 0.6938(5) 0.084(3) Uani 1 1 d . . . . .
H29A H 0.6991 0.8977 0.6676 0.101 Uiso 1 1 calc R U . . .
H29B H 0.5780 0.9347 0.6564 0.101 Uiso 1 1 calc R U . . .
C30 C 0.5956(11) 0.8374(7) 0.7183(8) 0.136(5) Uani 1 1 d . . . . .
H30A H 0.6474 0.8196 0.7663 0.204 Uiso 1 1 calc R U . . .
H30B H 0.5894 0.8003 0.6775 0.204 Uiso 1 1 calc R U . . .
H30C H 0.5215 0.8459 0.7271 0.204 Uiso 1 1 calc R U . . .
C31 C 0.9154(9) 0.8158(5) 0.7949(6) 0.0892(13) Uani 1 1 d . . . . .
H31 H 0.9144 0.8019 0.8459 0.107 Uiso 1 1 calc R U . . .
C32 C 0.9273(19) 0.7691(11) 0.6719(9) 0.224(10) Uani 1 1 d . . . . .
H32A H 0.8552 0.7532 0.6380 0.337 Uiso 1 1 calc R U . . .
H32B H 0.9878 0.7390 0.6617 0.337 Uiso 1 1 calc R U . . .
H32C H 0.9402 0.8211 0.6618 0.337 Uiso 1 1 calc R U . . .
C34 C 0.7359(7) 0.8235(5) 0.9915(6) 0.069(2) Uani 1 1 d . . . . .
C35 C 0.6507(11) 0.7619(8) 0.9646(9) 0.153(6) Uani 1 1 d . . . . .
H35A H 0.6859 0.7142 0.9821 0.230 Uiso 1 1 calc R U . . .
H35B H 0.6248 0.7622 0.9079 0.230 Uiso 1 1 calc R U . . .
H35C H 0.5867 0.7695 0.9865 0.230 Uiso 1 1 calc R U . . .
C33A C 0.8880(16) 0.6820(8) 0.7692(10) 0.0892(13) Uani 0.6 1 d . . P A 1
H33A H 0.9344 0.6661 0.8199 0.134 Uiso 0.6 1 calc R U P A 1
H33B H 0.8971 0.6471 0.7293 0.134 Uiso 0.6 1 calc R U P A 1
H33C H 0.8091 0.6834 0.7702 0.134 Uiso 0.6 1 calc R U P A 1
C33B C 1.001(2) 0.6928(12) 0.7798(15) 0.0892(13) Uani 0.4 1 d . . P A 2
H33D H 0.9625 0.6477 0.7572 0.134 Uiso 0.4 1 calc R U P A 2
H33E H 1.0181 0.6903 0.8364 0.134 Uiso 0.4 1 calc R U P A 2
H33F H 1.0717 0.6976 0.7644 0.134 Uiso 0.4 1 calc R U P A 2
Dy1 Dy 0.89066(3) 1.00547(2) 0.81711(2) 0.04104(11) Uani 1 1 d . . . . .
Dy2 Dy 0.87666(2) 0.94730(2) 1.02642(2) 0.03677(11) Uani 1 1 d . . . . .
N1 N 0.7678(4) 1.1176(3) 0.7862(3) 0.0482(13) Uani 1 1 d . . . . .
N2 N 0.7405(5) 1.0433(3) 1.0526(3) 0.0469(13) Uani 1 1 d . . . . .
N3 N 0.9256(8) 0.7606(4) 0.7502(5) 0.0892(13) Uani 1 1 d . . . . .
O1 O 0.8605(4) 1.0267(3) 0.6892(3) 0.0604(13) Uani 1 1 d . . . . .
O2 O 1.0409(3) 0.8897(2) 1.1004(2) 0.0402(10) Uani 1 1 d . . . . .
O3 O 0.8401(8) 0.9694(5) 0.5481(4) 0.110(3) Uani 1 1 d . . . . .
O4 O 0.7760(3) 0.9925(2) 0.9060(3) 0.0429(10) Uani 1 1 d . . . . .
O5 O 0.9116(4) 0.9746(3) 1.1634(2) 0.0452(10) Uani 1 1 d . . . . .
O6 O 0.6852(4) 0.9565(3) 0.7613(3) 0.0631(14) Uani 1 1 d . . . . .
O7 O 0.9942(4) 0.9516(2) 0.9404(2) 0.0375(9) Uani 1 1 d D . . . .
O8 O 0.9071(6) 0.8801(3) 0.7829(4) 0.0892(13) Uani 1 1 d . . . . .
O9 O 0.8217(5) 0.8252(3) 0.9632(3) 0.0688(14) Uani 1 1 d . . . . .
O10 O 0.7213(5) 0.8712(3) 1.0386(4) 0.0768(17) Uani 1 1 d . . . . .
H1 H 0.996(7) 0.9085(17) 0.925(4) 0.07(3) Uiso 1 1 d D . . . .
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
_geom_angle_publ_flag
O1 C1 C2 120.3(9) . . ?
O1 C1 C6 123.0(7) . . ?
C2 C1 C6 116.7(8) . . ?
O3 C2 C3 126.3(10) . . ?
O3 C2 C1 113.4(8) . . ?
C3 C2 C1 120.2(11) . . ?
C2 C3 C4 121.0(10) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.4(10) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.6(11) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 117.6(9) . . ?
C7 C6 C1 122.4(7) . . ?
C5 C6 C1 120.0(8) . . ?
N1 C7 C6 126.4(8) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
C9 C8 C13 120.0(7) . 3_777 ?
C9 C8 N1 125.2(6) . . ?
C13 C8 N1 114.7(6) 3_777 . ?
C10 C9 C8 121.0(8) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.9(8) . 3_777 ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 3_777 . ?
C10 C11 C12 120.3(8) 3_777 . ?
C10 C11 H11 119.9 3_777 . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
O2 C13 C12 123.7(6) . . ?
O2 C13 C8 118.5(6) . 3_777 ?
C12 C13 C8 117.8(6) . 3_777 ?
O3 C14 C15 107.0(13) . . ?
O3 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
O3 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 C21 123.2(6) . . ?
O4 C16 C17 117.6(7) . . ?
C21 C16 C17 119.0(7) . . ?
C18 C17 O6 125.1(8) . . ?
C18 C17 C16 121.7(8) . . ?
O6 C17 C16 113.2(6) . . ?
C17 C18 C19 119.3(9) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.2(8) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.7(9) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.0(8) . . ?
C16 C21 C22 124.4(6) . . ?
C20 C21 C22 116.5(8) . . ?
N2 C22 C21 127.6(7) . . ?
N2 C22 H22 116.2 . . ?
C21 C22 H22 116.2 . . ?
C24 C23 C28 119.9(7) . . ?
C24 C23 N2 123.9(7) . . ?
C28 C23 N2 116.1(6) . . ?
C23 C24 C25 118.7(9) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 121.4(9) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 120.2(9) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 121.7(9) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
O5 C28 C27 121.7(7) . . ?
O5 C28 C23 120.3(6) . . ?
C27 C28 C23 117.9(7) . . ?
O6 C29 C30 110.8(8) . . ?
O6 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 N3 131.3(11) . . ?
O8 C31 H31 114.3 . . ?
N3 C31 H31 114.3 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O10 C34 O9 121.7(7) . . ?
O10 C34 C35 120.6(9) . . ?
O9 C34 C35 117.7(9) . . ?
O10 C34 Dy2 59.3(4) . . ?
O9 C34 Dy2 62.8(4) . . ?
C35 C34 Dy2 173.0(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C33A H33A 109.5 . . ?
N3 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
N3 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N3 C33B H33D 109.5 . . ?
N3 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N3 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O1 Dy1 O8 84.5(2) . . ?
O1 Dy1 O5 90.72(17) . 3_777 ?
O8 Dy1 O5 91.7(2) . 3_777 ?
O1 Dy1 O4 136.05(17) . . ?
O8 Dy1 O4 100.5(2) . . ?
O5 Dy1 O4 132.23(14) 3_777 . ?
O1 Dy1 O2 115.07(18) . 3_777 ?
O8 Dy1 O2 150.32(19) . 3_777 ?
O5 Dy1 O2 67.29(15) 3_777 3_777 ?
O4 Dy1 O2 81.10(15) . 3_777 ?
O1 Dy1 O7 153.20(18) . . ?
O8 Dy1 O7 77.89(19) . . ?
O5 Dy1 O7 69.97(14) 3_777 . ?
O4 Dy1 O7 67.89(14) . . ?
O2 Dy1 O7 75.34(14) 3_777 . ?
O1 Dy1 N1 73.07(19) . . ?
O8 Dy1 N1 143.7(2) . . ?
O5 Dy1 N1 116.30(17) 3_777 . ?
O4 Dy1 N1 78.32(17) . . ?
O2 Dy1 N1 65.94(16) 3_777 . ?
O7 Dy1 N1 131.71(17) . . ?
O1 Dy1 O6 77.65(18) . . ?
O8 Dy1 O6 73.6(2) . . ?
O5 Dy1 O6 161.87(16) 3_777 . ?
O4 Dy1 O6 62.60(15) . . ?
O2 Dy1 O6 130.24(16) 3_777 . ?
O7 Dy1 O6 115.64(15) . . ?
N1 Dy1 O6 73.88(18) . . ?
O1 Dy1 Dy2 130.05(14) . 3_777 ?
O8 Dy1 Dy2 109.12(17) . 3_777 ?
O5 Dy1 Dy2 42.90(10) 3_777 3_777 ?
O4 Dy1 Dy2 89.85(10) . 3_777 ?
O2 Dy1 Dy2 41.26(10) 3_777 3_777 ?
O7 Dy1 Dy2 42.37(10) . 3_777 ?
N1 Dy1 Dy2 107.19(13) . 3_777 ?
O6 Dy1 Dy2 151.98(11) . 3_777 ?
O1 Dy1 Dy2 167.13(14) . . ?
O8 Dy1 Dy2 90.95(17) . . ?
O5 Dy1 Dy2 101.46(10) 3_777 . ?
O4 Dy1 Dy2 33.25(10) . . ?
O2 Dy1 Dy2 74.08(10) 3_777 . ?
O7 Dy1 Dy2 34.72(10) . . ?
N1 Dy1 Dy2 104.57(13) . . ?
O6 Dy1 Dy2 89.53(11) . . ?
Dy2 Dy1 Dy2 62.820(10) 3_777 . ?
O4 Dy2 O2 147.75(15) . . ?
O4 Dy2 O7 70.08(15) . . ?
O2 Dy2 O7 78.24(15) . . ?
O4 Dy2 O7 96.79(15) . 3_777 ?
O2 Dy2 O7 77.35(14) . 3_777 ?
O7 Dy2 O7 69.89(18) . 3_777 ?
O4 Dy2 O10 92.3(2) . . ?
O2 Dy2 O10 106.45(19) . . ?
O7 Dy2 O10 135.27(19) . . ?
O7 Dy2 O10 154.77(19) 3_777 . ?
O4 Dy2 O5 140.43(16) . . ?
O2 Dy2 O5 67.91(15) . . ?
O7 Dy2 O5 132.08(15) . . ?
O7 Dy2 O5 70.34(15) 3_777 . ?
O10 Dy2 O5 87.73(19) . . ?
O4 Dy2 O9 82.98(18) . . ?
O2 Dy2 O9 87.33(17) . . ?
O7 Dy2 O9 82.83(17) . . ?
O7 Dy2 O9 150.81(17) 3_777 . ?
O10 Dy2 O9 53.69(19) . . ?
O5 Dy2 O9 126.44(18) . . ?
O4 Dy2 N2 73.27(17) . . ?
O2 Dy2 N2 135.41(17) . . ?
O7 Dy2 N2 129.88(16) . . ?
O7 Dy2 N2 81.98(17) 3_777 . ?
O10 Dy2 N2 78.2(2) . . ?
O5 Dy2 N2 68.03(17) . . ?
O9 Dy2 N2 125.09(19) . . ?
O4 Dy2 C34 85.8(2) . . ?
O2 Dy2 C34 99.3(2) . . ?
O7 Dy2 C34 109.3(2) . . ?
O7 Dy2 C34 176.7(2) 3_777 . ?
O10 Dy2 C34 26.4(2) . . ?
O5 Dy2 C34 108.9(2) . . ?
O9 Dy2 C34 27.3(2) . . ?
N2 Dy2 C34 100.8(2) . . ?
O4 Dy2 Dy1 140.13(11) . 3_777 ?
O2 Dy2 Dy1 42.62(10) . 3_777 ?
O7 Dy2 Dy1 89.83(10) . 3_777 ?
O7 Dy2 Dy1 43.36(10) 3_777 3_777 ?
O10 Dy2 Dy1 124.30(16) . 3_777 ?
O5 Dy2 Dy1 42.40(11) . 3_777 ?
O9 Dy2 Dy1 129.67(14) . 3_777 ?
N2 Dy2 Dy1 97.31(13) . 3_777 ?
C34 Dy2 Dy1 133.94(19) . 3_777 ?
O4 Dy2 Dy2 82.27(11) . 3_777 ?
O2 Dy2 Dy2 75.06(11) . 3_777 ?
O7 Dy2 Dy2 35.12(11) . 3_777 ?
O7 Dy2 Dy2 34.77(11) 3_777 3_777 ?
O10 Dy2 Dy2 170.29(15) . 3_777 ?
O5 Dy2 Dy2 101.59(11) . 3_777 ?
O9 Dy2 Dy2 117.33(14) . 3_777 ?
N2 Dy2 Dy2 107.69(13) . 3_777 ?
C34 Dy2 Dy2 144.3(2) . 3_777 ?
Dy1 Dy2 Dy2 63.432(10) 3_777 3_777 ?
O4 Dy2 Dy1 34.34(11) . . ?
O2 Dy2 Dy1 114.02(11) . . ?
O7 Dy2 Dy1 35.83(10) . . ?
O7 Dy2 Dy1 80.71(10) 3_777 . ?
O10 Dy2 Dy1 118.18(16) . . ?
O5 Dy2 Dy1 149.96(11) . . ?
O9 Dy2 Dy1 83.17(14) . . ?
N2 Dy2 Dy1 100.81(13) . . ?
C34 Dy2 Dy1 100.5(2) . . ?
Dy1 Dy2 Dy1 117.181(9) 3_777 . ?
Dy2 Dy2 Dy1 53.749(8) 3_777 . ?
C7 N1 C8 120.3(6) . . ?
C7 N1 Dy1 128.3(5) . . ?
C8 N1 Dy1 111.4(4) . . ?
C22 N2 C23 118.6(6) . . ?
C22 N2 Dy2 125.6(5) . . ?
C23 N2 Dy2 114.4(4) . . ?
C31 N3 C32 123.4(11) . . ?
C31 N3 C33B 123.0(12) . . ?
C32 N3 C33B 105.0(14) . . ?
C31 N3 C33A 118.9(10) . . ?
C32 N3 C33A 113.4(11) . . ?
C1 O1 Dy1 134.7(5) . . ?
C13 O2 Dy2 137.7(4) . . ?
C13 O2 Dy1 116.3(4) . 3_777 ?
Dy2 O2 Dy1 96.12(15) . 3_777 ?
C2 O3 C14 119.6(10) . . ?
C16 O4 Dy2 128.5(4) . . ?
C16 O4 Dy1 118.7(4) . . ?
Dy2 O4 Dy1 112.41(17) . . ?
C28 O5 Dy1 118.0(4) . 3_777 ?
C28 O5 Dy2 120.1(4) . . ?
Dy1 O5 Dy2 94.71(16) 3_777 . ?
C17 O6 C29 118.7(6) . . ?
C17 O6 Dy1 111.7(4) . . ?
C29 O6 Dy1 129.4(5) . . ?
Dy2 O7 Dy2 110.11(17) . 3_777 ?
Dy2 O7 Dy1 109.46(16) . . ?
Dy2 O7 Dy1 94.27(15) 3_777 . ?
Dy2 O7 H1 105(6) . . ?
Dy2 O7 H1 137(6) 3_777 . ?
Dy1 O7 H1 97(6) . . ?
C31 O8 Dy1 154.7(7) . . ?
C34 O9 Dy2 89.8(5) . . ?
C34 O10 Dy2 94.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.287(9) . ?
C1 C2 1.422(11) . ?
C1 C6 1.432(12) . ?
C2 O3 1.376(13) . ?
C2 C3 1.394(15) . ?
C3 C4 1.397(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.316(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.420(12) . ?
C7 N1 1.276(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(10) . ?
C8 C13 1.399(9) 3_777 ?
C8 N1 1.411(9) . ?
C9 C10 1.350(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(12) 3_777 ?
C10 H10 0.9300 . ?
C11 C10 1.371(12) 3_777 ?
C11 C12 1.391(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(9) . ?
C12 H12 0.9300 . ?
C13 O2 1.327(7) . ?
C13 C8 1.399(9) 3_777 ?
C14 O3 1.411(13) . ?
C14 C15 1.47(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O4 1.347(8) . ?
C16 C21 1.379(10) . ?
C16 C17 1.394(10) . ?
C17 C18 1.362(11) . ?
C17 O6 1.386(10) . ?
C18 C19 1.381(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.438(11) . ?
C22 N2 1.290(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(10) . ?
C23 C28 1.413(10) . ?
C23 N2 1.428(9) . ?
C24 C25 1.403(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.338(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(10) . ?
C27 H27 0.9300 . ?
C28 O5 1.335(8) . ?
C29 O6 1.442(9) . ?
C29 C30 1.479(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O8 1.160(10) . ?
C31 N3 1.281(11) . ?
C31 H31 0.9300 . ?
C32 N3 1.385(15) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 O10 1.227(10) . ?
C34 O9 1.262(10) . ?
C34 C35 1.491(12) . ?
C34 Dy2 2.748(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33A N3 1.530(17) . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C33B N3 1.52(2) . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
Dy1 O1 2.206(5) . ?
Dy1 O8 2.325(6) . ?
Dy1 O5 2.351(5) 3_777 ?
Dy1 O4 2.352(4) . ?
Dy1 O2 2.367(4) 3_777 ?
Dy1 O7 2.393(4) . ?
Dy1 N1 2.457(5) . ?
Dy1 O6 2.571(5) . ?
Dy1 Dy2 3.4758(4) 3_777 ?
Dy1 Dy2 3.8549(4) . ?
Dy2 O4 2.287(4) . ?
Dy2 O2 2.306(4) . ?
Dy2 O7 2.328(4) . ?
Dy2 O7 2.349(4) 3_777 ?
Dy2 O10 2.369(5) . ?
Dy2 O5 2.374(4) . ?
Dy2 O9 2.445(5) . ?
Dy2 N2 2.493(5) . ?
Dy2 Dy1 3.4759(4) 3_777 ?
Dy2 Dy2 3.8342(6) 3_777 ?
O2 Dy1 2.367(4) 3_777 ?
O5 Dy1 2.352(4) 3_777 ?
O7 Dy2 2.349(4) 3_777 ?
O7 H1 0.815(10) . ?
