#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:05:14 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/19/7041932.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_7041932
loop_
_publ_author_name
'Lacelle, T.'
'Brunet, G.'
'Pialat, A.'
'Holmberg, R. J.'
'Lan, Y.'
'Gabidullin, B.'
'Korobkov, I.'
'Wernsdorfer, W.'
'Murugesu, M.'
_publ_section_title
;
 Single-molecule magnet behaviour in a tetranuclear Dy(III) complex formed
 from a novel tetrazine-centered hydrazone Schiff base ligand.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2471
_journal_page_last               2478
_journal_paper_doi               10.1039/c6dt04413a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C80 H96 Dy4 N32 O24, 4(N O3), 8.07(C H4 O), 0.65(H2 O)'
_chemical_formula_sum            'C88.07 H129.59 Dy4 N36 O44.72'
_chemical_formula_weight         3058.22
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-10 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.4000(10)
_cell_angle_beta                 100.958(2)
_cell_angle_gamma                107.6140(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8906(4)
_cell_length_b                   15.1106(5)
_cell_length_c                   18.9649(6)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.22
_cell_volume                     3012.97(18)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0386
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33780
_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         25.249
_diffrn_reflns_theta_min         1.496
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.244
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         10888
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0466
_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)+(0.0622P)²+20.8150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8298
_reflns_number_total             10888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04413a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041930--7041932.cif.'
_cod_original_cell_volume        3012.97(17)
_cod_database_code               7041932
_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   0.749
_shelx_estimated_absorpt_t_max   0.822
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 0.61429(3) 0.38936(2) 0.23579(2) 0.02343(11) Uani 1 1 d . . . . .
Dy2 Dy 0.70239(3) 0.16466(2) 0.25261(2) 0.02266(11) Uani 1 1 d . . . . .
C1 C 0.5377(7) 0.2647(5) 0.3480(4) 0.0265(16) Uani 1 1 d . . . . .
C2 C 0.4390(7) 0.2992(5) 0.3403(4) 0.0309(17) Uani 1 1 d . . . . .
C3 C 0.3628(8) 0.2941(7) 0.3852(5) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.2977 0.3179 0.3771 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3801(9) 0.2538(8) 0.4438(6) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.3257 0.2479 0.4747 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4763(9) 0.2235(7) 0.4551(5) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.4910 0.1990 0.4962 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5544(7) 0.2268(6) 0.4089(4) 0.0327(18) Uani 1 1 d . . . . .
C7 C 0.3315(9) 0.3781(8) 0.2736(6) 0.052(2) Uani 1 1 d . . . . .
H7A H 0.2521 0.3231 0.2557 0.078 Uiso 1 1 calc R U . . .
H7B H 0.3374 0.4129 0.2364 0.078 Uiso 1 1 calc R U . . .
H7C H 0.3380 0.4234 0.3226 0.078 Uiso 1 1 calc R U . . .
C8 C 0.6557(8) 0.1954(6) 0.4306(5) 0.0356(19) Uani 1 1 d . . . . .
H8 H 0.6703 0.1856 0.4786 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9129(7) 0.2222(6) 0.4902(4) 0.0353(19) Uani 1 1 d . . . . .
C10 C 1.0809(7) 0.3319(5) 0.6147(4) 0.0331(18) Uani 1 1 d . . . . .
C11 C 1.0805(8) 0.4752(6) 0.7476(4) 0.0347(19) Uani 1 1 d . . . . .
H11 H 1.0150 0.4139 0.7349 0.042 Uiso 1 1 calc R U . . .
C12 C 1.1412(7) 0.6603(5) 0.8008(4) 0.0273(16) Uani 1 1 d . . . . .
C13 C 1.0654(7) 0.5627(5) 0.7894(4) 0.0293(17) Uani 1 1 d . . . . .
C14 C 0.9597(7) 0.5452(6) 0.8153(5) 0.0371(19) Uani 1 1 d . . . . .
H14 H 0.9082 0.4794 0.8065 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9292(8) 0.6199(7) 0.8525(5) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.8588 0.6064 0.8706 0.051 Uiso 1 1 calc R U . . .
C16 C 1.0018(8) 0.7158(6) 0.8635(5) 0.0387(19) Uani 1 1 d . . . . .
H16 H 0.9813 0.7684 0.8895 0.046 Uiso 1 1 calc R U . . .
C17 C 1.1025(7) 0.7354(5) 0.8374(4) 0.0275(16) Uani 1 1 d . . . . .
C18 C 1.1381(8) 0.9061(6) 0.8776(5) 0.041(2) Uani 1 1 d . . . . .
H18A H 1.0552 0.8957 0.8481 0.061 Uiso 1 1 calc R U . . .
H18B H 1.1959 0.9696 0.8800 0.061 Uiso 1 1 calc R U . . .
H18C H 1.1376 0.9059 0.9291 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5129(7) 0.5773(6) 0.2240(4) 0.0311(17) Uiso 1 1 d . . . . .
C20 C 0.5320(8) 0.6711(6) 0.2688(5) 0.0352(18) Uani 1 1 d . . . . .
C21 C 0.4644(8) 0.7227(6) 0.2436(5) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.4821 0.7887 0.2731 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3689(9) 0.6783(7) 0.1745(6) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.3216 0.7139 0.1582 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3448(8) 0.5852(6) 0.1317(5) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.2809 0.5563 0.0850 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4128(7) 0.5299(6) 0.1550(5) 0.0336(18) Uani 1 1 d . . . . .
C25 C 0.6607(8) 0.8082(6) 0.3764(5) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.6801 0.8496 0.3446 0.067 Uiso 1 1 calc R U . . .
H25B H 0.7329 0.8277 0.4199 0.067 Uiso 1 1 calc R U . . .
H25C H 0.5915 0.8162 0.3946 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3770(7) 0.4306(6) 0.1086(4) 0.0327(18) Uani 1 1 d . . . . .
H26 H 0.3167 0.4097 0.0610 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4019(7) 0.2028(5) 0.0799(4) 0.0276(16) Uani 1 1 d . . . . .
C28 C 0.4656(7) 0.0581(5) 0.0891(4) 0.0297(17) Uani 1 1 d . . . . .
C29 C 0.6105(7) -0.0924(5) 0.1396(4) 0.0326(18) Uani 1 1 d . . . . .
H29 H 0.5507 -0.1496 0.1011 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7928(7) -0.0321(5) 0.2536(4) 0.0282(16) Uiso 1 1 d . . . . .
C31 C 0.7102(7) -0.1046(6) 0.1882(5) 0.0329(18) Uani 1 1 d . . . . .
C32 C 0.7178(8) -0.1985(6) 0.1694(5) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.6583 -0.2501 0.1264 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8088(9) -0.2166(6) 0.2117(5) 0.048(2) Uani 1 1 d . . . . .
H33 H 0.8136 -0.2799 0.1981 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8944(9) -0.1418(6) 0.2749(5) 0.048(2) Uani 1 1 d . . . . .
H34 H 0.9572 -0.1547 0.3049 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8904(8) -0.0498(6) 0.2951(5) 0.041(2) Uani 1 1 d D U . . .
O8 O 0.9687(6) 0.0290(4) 0.3565(3) 0.0542(19) Uani 1 1 d D U . . .
C36 C 1.052(7) 0.008(4) 0.410(4) 0.08(3) Uani 0.5 1 d D U P A 1
H36A H 1.0051 -0.0332 0.4348 0.121 Uiso 0.5 1 calc R U P A 1
H36B H 1.1103 0.0700 0.4483 0.121 Uiso 0.5 1 calc R U P A 1
H36C H 1.0973 -0.0261 0.3831 0.121 Uiso 0.5 1 calc R U P A 1
C36' C 1.071(7) 0.015(4) 0.400(4) 0.065(13) Uani 0.5 1 d D U P A 2
H36D H 1.1194 0.0749 0.4432 0.097 Uiso 0.5 1 calc R U P A 2
H36E H 1.1231 0.0012 0.3676 0.097 Uiso 0.5 1 calc R U P A 2
H36F H 1.0405 -0.0402 0.4181 0.097 Uiso 0.5 1 calc R U P A 2
C37 C 0.6668(10) 0.4780(7) 0.0865(6) 0.058(3) Uani 1 1 d D . . . .
H37A H 0.6887 0.4612 0.0390 0.087 Uiso 1 1 calc R U . . .
H37B H 0.5862 0.4844 0.0760 0.087 Uiso 1 1 calc R U . . .
H37C H 0.7291 0.5404 0.1219 0.087 Uiso 1 1 calc R U . . .
C38 C 0.6432(10) 0.5352(7) 0.4238(5) 0.059(3) Uani 1 1 d D . . . .
H38A H 0.7137 0.5840 0.4658 0.088 Uiso 1 1 calc R U . . .
H38B H 0.5837 0.4964 0.4441 0.088 Uiso 1 1 calc R U . . .
H38C H 0.6039 0.5688 0.3949 0.088 Uiso 1 1 calc R U . . .
C40 C 0.4886(10) -0.0206(7) 0.2891(6) 0.064(3) Uani 1 1 d D . . . .
H40A H 0.5615 -0.0383 0.2944 0.096 Uiso 1 1 d R U . . .
H40B H 0.4178 -0.0760 0.2516 0.096 Uiso 1 1 d R U . . .
H40C H 0.4719 -0.0045 0.3386 0.096 Uiso 1 1 d R U . . .
C41 C 0.0473(11) 0.1278(7) 0.9434(8) 0.091(4) Uani 1 1 d D . . . .
H41A H 0.0721 0.0824 0.9659 0.137 Uiso 1 1 calc R U . . .
H41B H 0.0541 0.1143 0.8914 0.137 Uiso 1 1 calc R U . . .
H41C H -0.0382 0.1189 0.9424 0.137 Uiso 1 1 calc R U . . .
C43 C 0.009(2) 0.388(2) 0.9061(13) 0.211(11) Uani 1 1 d D U . . .
H43A H 0.0918 0.4204 0.9028 0.316 Uiso 1 1 calc R U . . .
H43B H -0.0310 0.4356 0.9161 0.316 Uiso 1 1 calc R U . . .
H43C H -0.0398 0.3350 0.8580 0.316 Uiso 1 1 calc R U . . .
N1 N 0.7272(6) 0.1798(4) 0.3901(3) 0.0302(15) Uani 1 1 d . . . . .
N2 N 0.8235(6) 0.1555(5) 0.4265(4) 0.0342(16) Uani 1 1 d . . . . .
H2 H 0.8258 0.0969 0.4079 0.041 Uiso 1 1 calc R U . . .
N3 N 1.0157(7) 0.2016(5) 0.5053(4) 0.0428(18) Uani 1 1 d . . . . .
N4 N 1.1020(7) 0.2579(5) 0.5694(4) 0.048(2) Uani 1 1 d . . . . .
N5 N 0.9881(8) 0.3598(6) 0.5942(5) 0.064(3) Uani 1 1 d . . . . .
N6 N 0.9009(7) 0.3026(6) 0.5284(5) 0.062(3) Uani 1 1 d . . . . .
N7 N 1.1682(6) 0.3810(4) 0.6831(4) 0.0331(15) Uani 1 1 d . . . . .
H7 H 1.2186 0.3539 0.7004 0.040 Uiso 1 1 calc R U . . .
N8 N 1.1779(6) 0.4747(4) 0.7263(3) 0.0301(15) Uani 1 1 d . . . . .
N9 N 0.4186(6) 0.3659(4) 0.1249(3) 0.0271(14) Uani 1 1 d . . . . .
N10 N 0.3636(6) 0.2748(5) 0.0695(4) 0.0382(17) Uani 1 1 d . . . . .
H10 H 0.3052 0.2641 0.0287 0.046 Uiso 1 1 calc R U . . .
N11 N 0.4974(5) 0.2207(4) 0.1368(3) 0.0259(13) Uani 1 1 d . . . . .
N12 N 0.5310(5) 0.1434(4) 0.1408(3) 0.0250(13) Uani 1 1 d . . . . .
N13 N 0.3636(6) 0.0395(5) 0.0307(4) 0.0417(18) Uani 1 1 d . . . . .
N14 N 0.3316(7) 0.1120(5) 0.0265(4) 0.0409(18) Uani 1 1 d . . . . .
N15 N 0.4944(6) -0.0205(4) 0.0882(4) 0.0344(16) Uani 1 1 d . . . . .
H15A H 0.4501 -0.0778 0.0530 0.041 Uiso 1 1 calc R U . . .
N16 N 0.5963(5) -0.0100(4) 0.1443(3) 0.0281(14) Uani 1 1 d . . . . .
O2 O 0.4302(5) 0.3412(4) 0.2826(3) 0.0346(13) Uani 1 1 d . . . . .
O3 O 1.2400(4) 0.6841(3) 0.7774(3) 0.0261(11) Uani 1 1 d . . . . .
O4 O 1.1758(5) 0.8285(4) 0.8413(3) 0.0323(12) Uani 1 1 d . . . . .
O5 O 0.5759(5) 0.5255(4) 0.2477(3) 0.0323(12) Uani 1 1 d . . . . .
O1 O 0.6045(4) 0.2699(3) 0.3009(3) 0.0253(11) Uani 1 1 d . . . . .
O6 O 0.6283(5) 0.7078(4) 0.3326(3) 0.0405(14) Uani 1 1 d . . . . .
O7 O 0.7907(5) 0.0598(4) 0.2728(3) 0.0343(13) Uani 1 1 d . . . . .
O15 O 0.6616(5) 0.4031(4) 0.1193(3) 0.0368(13) Uani 1 1 d D . . . .
H15B H 0.6794 0.3499 0.0914 0.044 Uiso 1 1 calc R U . . .
O16 O 0.6843(5) 0.4723(4) 0.3753(3) 0.0392(14) Uani 1 1 d D . . . .
H16A H 0.7513 0.4595 0.4010 0.047 Uiso 1 1 calc R U . . .
O18 O 0.5100(5) 0.0606(4) 0.2632(3) 0.0358(13) Uani 1 1 d D . . . .
H18 H 0.4402 0.0770 0.2477 0.043 Uiso 1 1 calc R U . . .
O19 O 0.1243(6) 0.2248(5) 0.9870(4) 0.073(2) Uani 1 1 d D . . . .
H19 H 0.0956 0.2668 0.9813 0.109 Uiso 1 1 d R U . . .
O21 O 0.0175(11) 0.3487(10) 0.9638(8) 0.139(4) Uani 1 1 d D U . . .
H21A H -0.0469 0.3440 0.9758 0.208 Uiso 1 1 d R U . . .
N17 N 0.7340(7) 0.2517(5) 0.9887(4) 0.054(2) Uani 1 1 d D . . . .
O9 O 0.6428(7) 0.2287(5) 1.0123(4) 0.066(2) Uani 1 1 d D . . . .
O10 O 0.7532(8) 0.1867(5) 0.9449(5) 0.089(3) Uani 1 1 d D . . . .
O11 O 0.8040(6) 0.3379(5) 1.0081(4) 0.064(2) Uani 1 1 d D . . . .
N19 N 0.2240(16) 0.0724(14) 0.2110(10) 0.156(7) Uani 0.7680(13) 1 d D U P B 2
O22 O 0.177(3) 0.125(2) 0.1867(18) 0.273(13) Uani 0.7680(13) 1 d D U P B 2
O23 O 0.193(3) 0.043(2) 0.2615(16) 0.275(15) Uani 0.7680(13) 1 d D U P B 2
O24 O 0.2918(11) 0.0399(13) 0.1815(7) 0.130(6) Uani 0.7680(13) 1 d D U P B 2
N18 N 1.015(3) 0.510(4) 0.5090(19) 0.046(7) Uani 0.2320(13) 1 d D U P B -1
O12 O 0.9127(19) 0.517(2) 0.4978(15) 0.060(8) Uani 0.2320(13) 1 d D U P B -1
O13 O 1.034(3) 0.451(2) 0.4597(15) 0.072(9) Uani 0.2320(13) 1 d D U P B -1
O14 O 1.0952(17) 0.5602(14) 0.5698(10) 0.029(5) Uiso 0.2320(13) 1 d D U P B -1
O25 O 1.2179(17) 0.5620(12) 0.4938(11) 0.103(6) Uani 0.536(3) 1 d D U P C 2
H25 H 1.1491 0.5178 0.4800 0.154 Uiso 0.536(3) 1 d R U P C 2
C44 C 1.254(3) 0.544(2) 0.4247(14) 0.105(8) Uani 0.536(3) 1 d D U P C 2
H44A H 1.2797 0.6044 0.4121 0.157 Uiso 0.536(3) 1 calc R U P C 2
H44B H 1.1846 0.4931 0.3832 0.157 Uiso 0.536(3) 1 calc R U P C 2
H44C H 1.3233 0.5209 0.4321 0.157 Uiso 0.536(3) 1 calc R U P C 2
O17 O 0.9121(5) 0.2717(4) 0.3294(3) 0.0354(13) Uani 1 1 d D U . . .
H17A H 0.9154 0.3314 0.3630 0.042 Uiso 0.675(15) 1 calc R U P D 1
H17B H 0.9684 0.2386 0.3284 0.042 Uiso 0.325(15) 1 calc R U P D 2
C39 C 1.0297(9) 0.2656(11) 0.3356(8) 0.047(4) Uani 0.675(15) 1 d D U P D 1
H39A H 1.0779 0.2918 0.3892 0.071 Uiso 0.675(15) 1 calc R U P D 1
H39B H 1.0722 0.3041 0.3073 0.071 Uiso 0.675(15) 1 calc R U P D 1
H39C H 1.0204 0.1968 0.3145 0.071 Uiso 0.675(15) 1 calc R U P D 1
C39' C 0.969(3) 0.3713(10) 0.3749(17) 0.072(12) Uani 0.325(15) 1 d D U P D 2
H39D H 1.0402 0.3799 0.4151 0.108 Uiso 0.325(15) 1 calc R U P D 2
H39E H 0.9096 0.3920 0.3978 0.108 Uiso 0.325(15) 1 calc R U P D 2
H39F H 0.9953 0.4114 0.3434 0.108 Uiso 0.325(15) 1 calc R U P D 2
O26 O 1.0744(18) 0.1900(16) 0.3263(16) 0.071(9) Uani 0.325(15) 1 d . . P D 2
H26A H 1.0403 0.1391 0.3349 0.107 Uiso 0.325(15) 1 d R U P D 2
H26B H 1.1023 0.1761 0.2898 0.107 Uiso 0.325(15) 1 d R U P D 2
C45 C 1.202(4) -0.126(4) 0.2851(19) 0.181(15) Uani 0.5 1 d D U P E 1
H45A H 1.2611 -0.1493 0.3107 0.272 Uiso 0.5 1 d R U P E 1
H45B H 1.1357 -0.1300 0.3091 0.272 Uiso 0.5 1 d R U P E 1
H45C H 1.2446 -0.0571 0.2893 0.272 Uiso 0.5 1 d R U P E 1
O27 O 1.157(3) -0.172(2) 0.2053(19) 0.185(11) Uani 0.5 1 d D U P E 1
H27 H 1.1802 -0.1353 0.1817 0.278 Uiso 0.5 1 d R U P E 1
O29 O 1.193(3) -0.161(2) 0.3810(18) 0.173(11) Uani 0.5 1 d D U P F 2
H29A H 1.1385 -0.1888 0.3989 0.259 Uiso 0.5 1 d R U P F 2
C47 C 1.197(4) -0.226(3) 0.315(2) 0.155(14) Uani 0.5 1 d D U P F 2
H47A H 1.1320 -0.2385 0.2685 0.233 Uiso 0.5 1 d R U P F 2
H47B H 1.1866 -0.2869 0.3257 0.233 Uiso 0.5 1 d R U P F 2
H47C H 1.2773 -0.2006 0.3065 0.233 Uiso 0.5 1 d R U P F 2
C46 C 0.6266(11) 0.016(2) 0.5200(19) 0.120(10) Uani 0.5 1 d D U P . .
H46A H 0.7010 0.0528 0.5095 0.180 Uiso 0.348(18) 1 calc R U P G 1
H46B H 0.5666 -0.0311 0.4722 0.180 Uiso 0.348(18) 1 calc R U P G 1
H46C H 0.6480 -0.0204 0.5536 0.180 Uiso 0.348(18) 1 calc R U P G 1
H46D H 0.6491 -0.0086 0.4737 0.180 Uiso 0.152(18) 1 d R U P G 2
H46E H 0.6449 -0.0191 0.5552 0.180 Uiso 0.152(18) 1 d R U P G 2
H46F H 0.6739 0.0861 0.5447 0.180 Uiso 0.152(18) 1 d R U P G 2
O28 O 0.575(4) 0.081(2) 0.5557(18) 0.128(11) Uani 0.348(18) 1 d D U P G 1
H28A H 0.4999 0.0552 0.5453 0.192 Uiso 0.348(18) 1 d R U P G 1
O28' O 0.5000 0.0000 0.5000 0.120(15) Uani 0.30(4) 2 d DS U P G 2
H28B H 0.4866 0.0344 0.4734 0.180 Uiso 0.152(18) 1 d R U P G 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'
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
O5 Dy1 O3 145.68(19) . 2_766
O5 Dy1 O1 138.27(18) . .
O3 Dy1 O1 66.94(16) 2_766 .
O5 Dy1 O15 87.29(19) . .
O3 Dy1 O15 74.30(17) 2_766 .
O1 Dy1 O15 134.34(17) . .
O5 Dy1 O16 77.12(18) . .
O3 Dy1 O16 100.03(17) 2_766 .
O1 Dy1 O16 69.74(17) . .
O15 Dy1 O16 142.46(19) . .
O5 Dy1 O2 82.46(19) . .
O3 Dy1 O2 130.08(16) 2_766 .
O1 Dy1 O2 64.40(16) . .
O15 Dy1 O2 138.82(18) . .
O16 Dy1 O2 73.16(19) . .
O5 Dy1 N8 74.58(19) . 2_766
O3 Dy1 N8 72.46(18) 2_766 2_766
O1 Dy1 N8 114.82(17) . 2_766
O15 Dy1 N8 73.1(2) . 2_766
O16 Dy1 N8 69.9(2) . 2_766
O2 Dy1 N8 139.8(2) . 2_766
O5 Dy1 N11 128.95(18) . .
O3 Dy1 N11 74.01(18) 2_766 .
O1 Dy1 N11 72.73(17) . .
O15 Dy1 N11 74.21(19) . .
O16 Dy1 N11 141.06(19) . .
O2 Dy1 N11 81.70(19) . .
N8 Dy1 N11 138.1(2) 2_766 .
O5 Dy1 N9 67.50(18) . .
O3 Dy1 N9 126.25(17) 2_766 .
O1 Dy1 N9 120.59(17) . .
O15 Dy1 N9 66.17(18) . .
O16 Dy1 N9 133.45(18) . .
O2 Dy1 N9 73.08(18) . .
N8 Dy1 N9 124.44(19) 2_766 .
N11 Dy1 N9 61.47(18) . .
O5 Dy1 Dy2 170.22(13) . .
O3 Dy1 Dy2 35.49(12) 2_766 .
O1 Dy1 Dy2 34.33(11) . .
O15 Dy1 Dy2 100.84(13) . .
O16 Dy1 Dy2 93.10(12) . .
O2 Dy1 Dy2 94.67(11) . .
N8 Dy1 Dy2 102.40(13) 2_766 .
N11 Dy1 Dy2 59.37(13) . .
N9 Dy1 Dy2 120.70(12) . .
O7 Dy2 O1 146.49(18) . .
O7 Dy2 O3 136.50(19) . 2_766
O1 Dy2 O3 66.72(16) . 2_766
O7 Dy2 O18 90.84(19) . .
O1 Dy2 O18 73.56(17) . .
O3 Dy2 O18 132.52(17) 2_766 .
O7 Dy2 O17 76.75(18) . .
O1 Dy2 O17 96.82(17) . .
O3 Dy2 O17 70.25(16) 2_766 .
O18 Dy2 O17 141.21(18) . .
O7 Dy2 O4 80.90(19) . 2_766
O1 Dy2 O4 129.97(16) . 2_766
O3 Dy2 O4 64.22(16) 2_766 2_766
O18 Dy2 O4 139.23(18) . 2_766
O17 Dy2 O4 75.60(18) . 2_766
O7 Dy2 N1 74.6(2) . .
O1 Dy2 N1 72.37(18) . .
O3 Dy2 N1 117.09(18) 2_766 .
O18 Dy2 N1 71.70(19) . .
O17 Dy2 N1 69.6(2) . .
O4 Dy2 N1 141.01(19) 2_766 .
O7 Dy2 N12 129.36(19) . .
O1 Dy2 N12 74.52(18) . .
O3 Dy2 N12 73.19(17) 2_766 .
O18 Dy2 N12 72.00(18) . .
O17 Dy2 N12 142.81(18) . .
O4 Dy2 N12 82.71(18) 2_766 .
N1 Dy2 N12 136.2(2) . .
O7 Dy2 N16 67.60(18) . .
O1 Dy2 N16 126.88(17) . .
O3 Dy2 N16 121.64(18) 2_766 .
O18 Dy2 N16 65.50(19) . .
O17 Dy2 N16 136.27(18) . .
O4 Dy2 N16 74.52(18) 2_766 .
N1 Dy2 N16 121.00(19) . .
N12 Dy2 N16 61.88(18) . .
O7 Dy2 Dy1 168.38(14) . .
O1 Dy2 Dy1 35.40(11) . .
O3 Dy2 Dy1 34.19(11) 2_766 .
O18 Dy2 Dy1 99.35(12) . .
O17 Dy2 Dy1 91.76(12) . .
O4 Dy2 Dy1 94.74(11) 2_766 .
N1 Dy2 Dy1 103.20(14) . .
N12 Dy2 Dy1 60.03(13) . .
N16 Dy2 Dy1 121.79(12) . .
O1 C1 C2 119.7(6) . .
O1 C1 C6 125.5(7) . .
C2 C1 C6 114.7(7) . .
C3 C2 O2 123.3(7) . .
C3 C2 C1 123.7(7) . .
O2 C2 C1 112.9(7) . .
C2 C3 C4 120.1(8) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 118.3(9) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C4 C5 C6 122.4(8) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C5 C6 C1 120.8(7) . .
C5 C6 C8 115.4(7) . .
C1 C6 C8 123.7(8) . .
O2 C7 H7A 109.5 . .
O2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C6 125.1(7) . .
N1 C8 H8 117.4 . .
C6 C8 H8 117.4 . .
N6 C9 N3 124.3(7) . .
N6 C9 N2 121.7(7) . .
N3 C9 N2 113.8(7) . .
N5 C10 N4 124.0(7) . .
N5 C10 N7 121.4(7) . .
N4 C10 N7 114.5(7) . .
N8 C11 C13 124.2(7) . .
N8 C11 H11 117.9 . .
C13 C11 H11 117.9 . .
O3 C12 C13 124.2(7) . .
O3 C12 C17 119.6(7) . .
C13 C12 C17 116.2(7) . .
C14 C13 C12 119.5(7) . .
C14 C13 C11 114.7(7) . .
C12 C13 C11 125.6(7) . .
C15 C14 C13 121.9(8) . .
C15 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C14 C15 C16 119.3(8) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C17 C16 C15 120.4(8) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 O4 124.4(7) . .
C16 C17 C12 122.6(7) . .
O4 C17 C12 113.0(6) . .
O4 C18 H18A 109.5 . .
O4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O5 C19 C20 121.3(7) . .
O5 C19 C24 118.9(7) . .
C20 C19 C24 119.4(7) . .
O6 C20 C21 125.3(7) . .
O6 C20 C19 114.0(7) . .
C21 C20 C19 120.3(8) . .
C20 C21 C22 120.6(8) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C23 C22 C21 120.0(8) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 121.3(8) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C26 117.6(7) . .
C23 C24 C19 118.1(7) . .
C26 C24 C19 124.3(7) . .
O6 C25 H25A 109.5 . .
O6 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O6 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N9 C26 C24 126.3(7) . .
N9 C26 H26 116.9 . .
C24 C26 H26 116.9 . .
N11 C27 N10 121.2(6) . .
N11 C27 N14 125.2(6) . .
N10 C27 N14 113.6(6) . .
N12 C28 N15 121.3(6) . .
N12 C28 N13 125.2(7) . .
N15 C28 N13 113.5(6) . .
N16 C29 C31 125.2(7) . .
N16 C29 H29 117.4 . .
C31 C29 H29 117.4 . .
O7 C30 C31 120.7(7) . .
O7 C30 C35 119.1(7) . .
C31 C30 C35 119.7(7) . .
C30 C31 C32 118.8(7) . .
C30 C31 C29 124.1(7) . .
C32 C31 C29 117.1(7) . .
C33 C32 C31 121.0(8) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 119.4(8) . .
C32 C33 H33 120.3 . .
C34 C33 H33 120.3 . .
C35 C34 C33 121.4(8) . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C34 C35 O8 126.5(7) . .
C34 C35 C30 119.3(8) . .
O8 C35 C30 114.1(7) . .
C35 O8 C36' 116.1(18) . .
C35 O8 C36 115.7(16) . .
O8 C36 H36A 109.5 . .
O8 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O8 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O8 C36' H36D 109.5 . .
O8 C36' H36E 109.5 . .
H36D C36' H36E 109.5 . .
O8 C36' H36F 109.5 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
O15 C37 H37A 109.5 . .
O15 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O15 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O16 C38 H38A 109.5 . .
O16 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O16 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O18 C40 H40A 109.0 . .
O18 C40 H40B 108.7 . .
H40A C40 H40B 109.4 . .
O18 C40 H40C 110.3 . .
H40A C40 H40C 109.3 . .
H40B C40 H40C 110.1 . .
O19 C41 H41A 109.5 . .
O19 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O19 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O21 C43 H43A 109.5 . .
O21 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O21 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C8 N1 N2 113.8(6) . .
C8 N1 Dy2 128.9(5) . .
N2 N1 Dy2 116.8(5) . .
C9 N2 N1 120.7(6) . .
C9 N2 H2 119.7 . .
N1 N2 H2 119.7 . .
N4 N3 C9 117.3(7) . .
N3 N4 C10 117.7(7) . .
C10 N5 N6 117.4(7) . .
C9 N6 N5 117.7(7) . .
C10 N7 N8 120.2(6) . .
C10 N7 H7 119.9 . .
N8 N7 H7 119.9 . .
C11 N8 N7 113.6(6) . .
C11 N8 Dy1 129.5(5) . 2_766
N7 N8 Dy1 116.5(5) . 2_766
C26 N9 N10 113.0(6) . .
C26 N9 Dy1 130.0(5) . .
N10 N9 Dy1 116.3(4) . .
C27 N10 N9 117.9(6) . .
C27 N10 H10 121.0 . .
N9 N10 H10 121.0 . .
C27 N11 N12 116.6(6) . .
C27 N11 Dy1 122.6(5) . .
N12 N11 Dy1 120.7(4) . .
C28 N12 N11 117.8(6) . .
C28 N12 Dy2 122.2(5) . .
N11 N12 Dy2 119.8(4) . .
N14 N13 C28 117.3(6) . .
N13 N14 C27 117.8(6) . .
C28 N15 N16 118.3(6) . .
C28 N15 H15A 120.9 . .
N16 N15 H15A 120.9 . .
C29 N16 N15 112.2(6) . .
C29 N16 Dy2 131.3(5) . .
N15 N16 Dy2 115.6(4) . .
C2 O2 C7 114.6(6) . .
C2 O2 Dy1 117.0(4) . .
C7 O2 Dy1 125.6(5) . .
C12 O3 Dy1 131.8(4) . 2_766
C12 O3 Dy2 117.8(4) . 2_766
Dy1 O3 Dy2 110.32(19) 2_766 2_766
C17 O4 C18 114.3(6) . .
C17 O4 Dy2 116.1(4) . 2_766
C18 O4 Dy2 125.4(5) . 2_766
C19 O5 Dy1 152.3(5) . .
C1 O1 Dy2 130.0(4) . .
C1 O1 Dy1 119.1(4) . .
Dy2 O1 Dy1 110.27(19) . .
C20 O6 C25 116.3(6) . .
C30 O7 Dy2 150.0(5) . .
C37 O15 Dy1 129.8(5) . .
C37 O15 H15B 115.1 . .
Dy1 O15 H15B 115.1 . .
C38 O16 Dy1 132.0(5) . .
C38 O16 H16A 114.0 . .
Dy1 O16 H16A 114.0 . .
C40 O18 Dy2 128.3(6) . .
C40 O18 H18 115.8 . .
Dy2 O18 H18 115.8 . .
C41 O19 H19 114.7 . .
C43 O21 H21A 104.7 . .
O10 N17 O11 120.3(8) . .
O10 N17 O9 118.7(8) . .
O11 N17 O9 121.1(8) . .
O24 N19 O23 118.1(14) . .
O24 N19 O22 122.1(14) . .
O23 N19 O22 119.4(14) . .
O12 N18 O13 119.3(13) . .
O12 N18 O14 120.1(14) . .
O13 N18 O14 120.6(14) . .
C44 O25 H25 100.8 . .
O25 C44 H44A 109.5 . .
O25 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O25 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C39' O17 Dy2 134.6(16) . .
C39 O17 Dy2 134.9(7) . .
C39 O17 H17A 112.6 . .
Dy2 O17 H17A 112.6 . .
C39' O17 H17B 112.7 . .
Dy2 O17 H17B 112.7 . .
O17 C39 H39A 109.5 . .
O17 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O17 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O17 C39' H39D 109.5 . .
O17 C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
O17 C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
H26A O26 H26B 108.8 . .
O27 C45 H45A 113.8 . .
O27 C45 H45B 112.3 . .
H45A C45 H45B 109.5 . .
O27 C45 H45C 102.0 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C45 O27 H27 112.8 . .
C47 O29 H29A 111.4 . .
O29 C47 H47A 114.5 . .
O29 C47 H47B 104.7 . .
H47A C47 H47B 109.3 . .
O29 C47 H47C 109.4 . .
H47A C47 H47C 109.4 . .
H47B C47 H47C 109.3 . .
O28 C46 H46A 109.5 . .
O28 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O28 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O28' C46 H46D 108.9 . .
O28' C46 H46E 110.5 . .
H46D C46 H46E 109.6 . .
O28' C46 H46F 108.8 . .
H46D C46 H46F 110.0 . .
H46E C46 H46F 108.9 . .
C46 O28 H28A 111.5 . .
C46 O28' H28B 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O5 2.206(5) .
Dy1 O3 2.343(5) 2_766
Dy1 O1 2.415(5) .
Dy1 O15 2.423(5) .
Dy1 O16 2.478(5) .
Dy1 O2 2.491(5) .
Dy1 N8 2.522(6) 2_766
Dy1 N11 2.537(6) .
Dy1 N9 2.689(6) .
Dy1 Dy2 3.9104(4) .
Dy2 O7 2.218(5) .
Dy2 O1 2.351(5) .
Dy2 O3 2.421(5) 2_766
Dy2 O18 2.429(5) .
Dy2 O17 2.442(5) .
Dy2 O4 2.503(5) 2_766
Dy2 N1 2.512(6) .
Dy2 N12 2.524(6) .
Dy2 N16 2.661(6) .
C1 O1 1.304(9) .
C1 C2 1.418(10) .
C1 C6 1.419(10) .
C2 C3 1.356(12) .
C2 O2 1.397(9) .
C3 C4 1.404(12) .
C3 H3 0.9500 .
C4 C5 1.356(13) .
C4 H4 0.9500 .
C5 C6 1.393(12) .
C5 H5 0.9500 .
C6 C8 1.450(11) .
C7 O2 1.444(9) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N1 1.283(10) .
C8 H8 0.9500 .
C9 N6 1.314(11) .
C9 N3 1.347(10) .
C9 N2 1.364(10) .
C10 N5 1.321(10) .
C10 N4 1.350(10) .
C10 N7 1.362(9) .
C11 N8 1.298(11) .
C11 C13 1.445(11) .
C11 H11 0.9500 .
C12 O3 1.314(9) .
C12 C13 1.413(10) .
C12 C17 1.423(10) .
C13 C14 1.411(11) .
C14 C15 1.361(12) .
C14 H14 0.9500 .
C15 C16 1.383(12) .
C15 H15 0.9500 .
C16 C17 1.360(11) .
C16 H16 0.9500 .
C17 O4 1.388(9) .
C18 O4 1.444(9) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O5 1.333(9) .
C19 C20 1.384(11) .
C19 C24 1.438(11) .
C20 O6 1.356(9) .
C20 C21 1.379(11) .
C21 C22 1.412(13) .
C21 H21 0.9500 .
C22 C23 1.348(12) .
C22 H22 0.9500 .
C23 C24 1.417(10) .
C23 H23 0.9500 .
C24 C26 1.421(11) .
C25 O6 1.427(10) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 N9 1.298(9) .
C26 H26 0.9500 .
C27 N11 1.316(9) .
C27 N10 1.341(9) .
C27 N14 1.379(9) .
C28 N12 1.305(9) .
C28 N15 1.329(9) .
C28 N13 1.380(9) .
C29 N16 1.291(9) .
C29 C31 1.446(10) .
C29 H29 0.9500 .
C30 O7 1.354(9) .
C30 C31 1.383(11) .
C30 C35 1.408(10) .
C31 C32 1.409(11) .
C32 C33 1.359(12) .
C32 H32 0.9500 .
C33 C34 1.384(13) .
C33 H33 0.9500 .
C34 C35 1.365(11) .
C34 H34 0.9500 .
C35 O8 1.366(10) .
O8 C36' 1.44(2) .
O8 C36 1.44(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36' H36D 0.9800 .
C36' H36E 0.9800 .
C36' H36F 0.9800 .
C37 O15 1.413(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 O16 1.416(7) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C40 O18 1.404(7) .
C40 H40A 0.9772 .
C40 H40B 0.9826 .
C40 H40C 0.9824 .
C41 O19 1.403(8) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C43 O21 1.369(9) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N1 N2 1.414(8) .
N2 H2 0.8800 .
N3 N4 1.318(9) .
N5 N6 1.344(10) .
N7 N8 1.406(8) .
N7 H7 0.8800 .
N8 Dy1 2.522(6) 2_766
N9 N10 1.378(9) .
N10 H10 0.8800 .
N11 N12 1.358(8) .
N13 N14 1.279(9) .
N15 N16 1.390(8) .
N15 H15A 0.8800 .
O3 Dy1 2.343(5) 2_766
O3 Dy2 2.421(5) 2_766
O4 Dy2 2.502(5) 2_766
O15 H15B 0.9500 .
O16 H16A 0.9500 .
O18 H18 0.9500 .
O19 H19 0.8272 .
O21 H21A 0.8263 .
N17 O10 1.228(9) .
N17 O11 1.230(8) .
N17 O9 1.237(9) .
N19 O24 1.217(12) .
N19 O23 1.222(13) .
N19 O22 1.227(13) .
N18 O12 1.232(13) .
N18 O13 1.234(13) .
N18 O14 1.236(13) .
O25 C44 1.444(10) .
O25 H25 0.8278 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
O17 C39' 1.408(10) .
O17 C39 1.414(8) .
O17 H17A 0.9500 .
O17 H17B 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
O26 H26A 0.8254 .
O26 H26B 0.8306 .
C45 O27 1.417(10) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
O27 H27 0.8176 .
O29 C47 1.412(10) .
O29 H29A 0.8354 .
C47 H47A 0.9826 .
C47 H47B 0.9752 .
C47 H47C 0.9752 .
C46 O28' 1.411(10) .
C46 O28 1.420(10) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C46 H46D 0.9824 .
C46 H46E 0.9772 .
C46 H46F 0.9801 .
O28 H28A 0.8200 .
O28' H28B 0.8370 .
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
_geom_hbond_site_symmetry_A
C3 H3 O26 0.95 2.59 3.14(2) 117.6 1_455
C7 H7B N9 0.98 2.52 3.168(11) 123.3 .
C8 H8 O28 0.95 2.57 3.38(3) 143.3 .
C18 H18A O22 0.98 2.61 3.56(3) 161.3 2_666
C18 H18B N16 0.98 2.52 3.230(11) 129.1 2_766
C25 H25B N4 0.98 2.66 3.337(11) 126.2 2_766
C29 H29 O9 0.95 2.55 3.407(10) 149.5 2_656
C36 H36B N3 0.98 2.67 3.23(5) 116.4 .
C36' H36E O23 0.98 2.47 3.28(12) 140.5 1_655
C37 H37A O11 0.98 2.65 3.287(13) 123.1 1_554
C38 H38C O5 0.98 2.64 3.238(11) 119.9 .
C38 H38C O6 0.98 2.62 3.497(12) 148.3 .
C40 H40C O28 0.98 2.62 3.44(3) 141.1 2_656
C43 H43C O27 0.98 2.29 3.17(4) 148.9 2_656
N2 H2 O8 0.88 2.46 3.163(9) 136.7 .
N7 H7 O6 0.88 2.40 3.128(8) 140.7 2_766
N10 H10 O19 0.88 1.99 2.745(9) 143.5 1_554
N15 H15A N17 0.88 2.67 3.453(10) 148.2 2_656
N15 H15A O9 0.88 2.12 2.986(9) 167.0 2_656
N15 H15A O10 0.88 2.49 3.066(11) 123.4 2_656
O15 H15B N17 0.95 2.46 3.360(10) 158.3 1_554
O15 H15B O9 0.95 1.92 2.815(9) 155.3 1_554
O15 H15B O11 0.95 2.37 3.102(10) 133.0 1_554
O16 H16A O12 0.95 2.16 2.99(2) 145.3 .
O16 H16A O14 0.95 1.94 2.86(2) 164.1 2_766
O16 H16A O25 0.95 2.08 2.774(18) 128.3 2_766
O18 H18 N19 0.95 2.51 3.427(18) 163.1 .
O18 H18 O24 0.95 1.79 2.638(12) 146.7 .
O19 H19 O21 0.83 1.81 2.636(12) 174.1 .
O21 H21A N17 0.83 2.65 3.420(15) 156.1 1_455
O21 H21A O10 0.83 2.65 3.237(16) 129.7 1_455
O21 H21A O11 0.83 1.97 2.793(14) 177.5 1_455
O17 H17B O26 0.95 1.64 2.59(2) 175.0 .
O26 H26A O8 0.83 1.81 2.64(2) 178.3 .
O26 H26B O22 0.83 2.35 3.18(4) 175.8 1_655
O26 H26B O23 0.83 2.54 3.10(3) 125.4 1_655
C45 H45A O28 0.98 2.63 3.38(5) 134.5 2_756
O29 H29A N5 0.84 2.62 3.33(3) 143.7 2_756
O29 H29A N6 0.84 2.45 3.15(3) 141.2 2_756
C46 H46B O28 0.98 1.54 2.34(4) 134.9 2_656
C46 H46F O29 0.98 1.75 2.55(4) 137.0 2_756
O28 H28A O28 0.82 2.23 2.65(8) 111.6 2_656
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_4
O1 C1 C2 C3 178.1(8) .
C6 C1 C2 C3 -2.1(11) .
O1 C1 C2 O2 -3.4(10) .
C6 C1 C2 O2 176.4(6) .
O2 C2 C3 C4 -177.8(8) .
C1 C2 C3 C4 0.5(14) .
C2 C3 C4 C5 2.0(15) .
C3 C4 C5 C6 -3.0(15) .
C4 C5 C6 C1 1.4(14) .
C4 C5 C6 C8 177.6(9) .
O1 C1 C6 C5 -179.1(7) .
C2 C1 C6 C5 1.2(11) .
O1 C1 C6 C8 5.0(12) .
C2 C1 C6 C8 -174.8(7) .
C5 C6 C8 N1 169.7(8) .
C1 C6 C8 N1 -14.2(13) .
O3 C12 C13 C14 -178.5(7) .
C17 C12 C13 C14 -1.1(10) .
O3 C12 C13 C11 -3.4(11) .
C17 C12 C13 C11 174.0(7) .
N8 C11 C13 C14 -172.1(7) .
N8 C11 C13 C12 12.6(12) .
C12 C13 C14 C15 -1.3(12) .
C11 C13 C14 C15 -176.9(8) .
C13 C14 C15 C16 1.8(13) .
C14 C15 C16 C17 0.1(13) .
C15 C16 C17 O4 175.5(7) .
C15 C16 C17 C12 -2.7(12) .
O3 C12 C17 C16 -179.4(7) .
C13 C12 C17 C16 3.1(10) .
O3 C12 C17 O4 2.3(9) .
C13 C12 C17 O4 -175.2(6) .
O5 C19 C20 O6 7.4(12) .
C24 C19 C20 O6 179.4(7) .
O5 C19 C20 C21 -178.9(8) .
C24 C19 C20 C21 -6.9(13) .
O6 C20 C21 C22 177.4(9) .
C19 C20 C21 C22 4.5(14) .
C20 C21 C22 C23 -1.3(15) .
C21 C22 C23 C24 0.7(15) .
C22 C23 C24 C26 176.6(9) .
C22 C23 C24 C19 -3.1(13) .
O5 C19 C24 C23 178.4(7) .
C20 C19 C24 C23 6.2(12) .
O5 C19 C24 C26 -1.4(12) .
C20 C19 C24 C26 -173.6(8) .
C23 C24 C26 N9 -171.7(8) .
C19 C24 C26 N9 8.0(14) .
O7 C30 C31 C32 178.4(8) .
C35 C30 C31 C32 7.1(12) .
O7 C30 C31 C29 -5.7(13) .
C35 C30 C31 C29 -177.0(8) .
N16 C29 C31 C30 10.6(14) .
N16 C29 C31 C32 -173.4(8) .
C30 C31 C32 C33 -4.0(14) .
C29 C31 C32 C33 179.7(9) .
C31 C32 C33 C34 0.9(15) .
C32 C33 C34 C35 -0.9(16) .
C33 C34 C35 O8 179.2(10) .
C33 C34 C35 C30 4.0(15) .
O7 C30 C35 C34 -178.5(9) .
C31 C30 C35 C34 -7.1(13) .
O7 C30 C35 O8 5.7(12) .
C31 C30 C35 O8 177.1(8) .
C34 C35 O8 C36' 6(6) .
C30 C35 O8 C36' -179(5) .
C34 C35 O8 C36 -9(6) .
C30 C35 O8 C36 166(5) .
C6 C8 N1 N2 176.3(7) .
C6 C8 N1 Dy2 -12.7(12) .
N6 C9 N2 N1 13.6(13) .
N3 C9 N2 N1 -161.2(7) .
C8 N1 N2 C9 -65.0(10) .
Dy2 N1 N2 C9 122.8(7) .
N6 C9 N3 N4 11.0(14) .
N2 C9 N3 N4 -174.4(8) .
C9 N3 N4 C10 -0.1(13) .
N5 C10 N4 N3 -10.0(14) .
N7 C10 N4 N3 173.9(8) .
N4 C10 N5 N6 9.4(16) .
N7 C10 N5 N6 -174.7(9) .
N3 C9 N6 N5 -11.6(16) .
N2 C9 N6 N5 174.1(9) .
C10 N5 N6 C9 1.3(16) .
N5 C10 N7 N8 -14.4(13) .
N4 C10 N7 N8 161.8(7) .
C13 C11 N8 N7 -177.1(6) .
C13 C11 N8 Dy1 11.4(11) 2_766
C10 N7 N8 C11 62.8(9) .
C10 N7 N8 Dy1 -124.5(6) 2_766
C24 C26 N9 N10 178.1(8) .
C24 C26 N9 Dy1 -12.5(12) .
N11 C27 N10 N9 -7.0(12) .
N14 C27 N10 N9 172.5(7) .
C26 N9 N10 C27 178.6(7) .
Dy1 N9 N10 C27 7.6(9) .
N10 C27 N11 N12 -178.0(7) .
N14 C27 N11 N12 2.6(12) .
N10 C27 N11 Dy1 2.5(10) .
N14 C27 N11 Dy1 -176.9(6) .
N15 C28 N12 N11 178.5(7) .
N13 C28 N12 N11 -0.7(12) .
N15 C28 N12 Dy2 -7.2(11) .
N13 C28 N12 Dy2 173.6(6) .
C27 N11 N12 C28 -0.9(10) .
Dy1 N11 N12 C28 178.6(5) .
C27 N11 N12 Dy2 -175.4(5) .
Dy1 N11 N12 Dy2 4.1(7) .
N12 C28 N13 N14 0.9(13) .
N15 C28 N13 N14 -178.4(8) .
C28 N13 N14 C27 0.7(12) .
N11 C27 N14 N13 -2.5(13) .
N10 C27 N14 N13 178.0(8) .
N12 C28 N15 N16 0.3(12) .
N13 C28 N15 N16 179.6(7) .
C31 C29 N16 N15 177.8(7) .
C31 C29 N16 Dy2 -13.6(13) .
C28 N15 N16 C29 176.6(8) .
C28 N15 N16 Dy2 6.0(9) .
C3 C2 O2 C7 -0.9(11) .
C1 C2 O2 C7 -179.4(7) .
C3 C2 O2 Dy1 161.3(7) .
C1 C2 O2 Dy1 -17.2(8) .
C13 C12 O3 Dy1 -32.7(10) 2_766
C17 C12 O3 Dy1 150.0(5) 2_766
C13 C12 O3 Dy2 151.2(5) 2_766
C17 C12 O3 Dy2 -26.1(8) 2_766
C16 C17 O4 C18 1.2(10) .
C12 C17 O4 C18 179.5(6) .
C16 C17 O4 Dy2 -156.9(6) 2_766
C12 C17 O4 Dy2 21.4(7) 2_766
C20 C19 O5 Dy1 172.9(8) .
C24 C19 O5 Dy1 0.9(16) .
C2 C1 O1 Dy2 -146.9(5) .
C6 C1 O1 Dy2 33.4(10) .
C2 C1 O1 Dy1 23.5(8) .
C6 C1 O1 Dy1 -156.3(6) .
C21 C20 O6 C25 -0.1(13) .
C19 C20 O6 C25 173.2(8) .
C31 C30 O7 Dy2 6.9(15) .
C35 C30 O7 Dy2 178.3(8) .
