#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:22:38 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302638 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719264.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_7719264
loop_
_publ_author_name
'Liu, Cai-Ming'
'Hao, Xiang'
'Zhang, Yi-Quan'
_publ_section_title
;
 Homochiral Dy₂Zn₂ zero-field single-molecule
 magnets derived from (R)/(S)-2-methoxy-2-phenylacetic
 acids.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13522
_journal_page_last               13528
_journal_paper_doi               10.1039/d5dt01609f
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C80 H76 Dy2 N6 O20 Zn2, 2(C3 H7 N O)'
_chemical_formula_sum            'C86 H90 Dy2 N8 O22 Zn2'
_chemical_formula_weight         2043.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-06-12 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.0236(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.85337(11)
_cell_length_b                   16.76827(12)
_cell_length_c                   20.35111(16)
_cell_measurement_reflns_used    39097
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      74.5810
_cell_measurement_theta_min      3.6640
_cell_volume                     4236.32(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  45.00   0.50    0.05    --   41.06  63.00-136.43   50
  2  ω     20.00  45.00   0.50    0.05    --   41.06  63.00 -82.50   50
  3  ω     22.00  48.00   0.50    0.05    --   41.06  62.00 -70.21   52
  4  ω     23.00  54.00   0.50    0.05    --   41.06  55.00  89.34   62
  5  ω     20.00  46.00   0.50    0.05    --   41.06  63.00  38.71   52
  6  ω     30.00  55.00   0.50    0.05    --   41.06  61.00 -50.44   50
  7  ω     22.00  53.00   0.50    0.05    --   41.06  61.00-116.09   62
  8  ω     75.00 133.00   0.50    0.05    --  108.87  15.00-180.00  116
  9  ω    131.00 167.00   0.50    0.05    --  108.87  77.00-180.00   72
 10  ω    115.00 141.00   0.50    0.05    --  108.87  77.00-150.00   52
 11  ω     93.00 175.00   0.50    0.05    --  108.87  61.00-150.00  164
 12  ω    131.00 175.00   0.50    0.05    --  108.87  61.00  60.00   88
 13  ω    100.00 173.00   0.50    0.05    --  108.87  77.00 150.00  146
 14  ω    147.00 175.00   0.50    0.05    --  108.87  77.00 120.00   56
 15  ω     90.00 116.00   0.50    0.05    --  108.87  61.00  60.00   52
 16  ω     89.00 156.00   0.50    0.05    --  108.87  61.00  30.00  134
 17  ω     94.00 170.00   0.50    0.05    --  108.87  45.00  90.00  152
 18  ω     91.00 148.00   0.50    0.05    --  108.87  45.00  60.00  114
 19  ω     91.00 123.00   0.50    0.05    --  108.87  30.00  90.00   64
 20  ω     91.00 157.00   0.50    0.05    --  108.87  61.00 -60.00  132
 21  ω     89.00 175.00   0.50    0.05    --  108.87  45.00-120.00  172
 22  ω     89.00 163.00   0.50    0.05    --  108.87  61.00-180.00  148
 23  ω    135.00 160.00   0.50    0.05    --  108.87  30.00 -90.00   50
 24  ω     77.00 110.00   0.50    0.05    --  108.87  15.00  90.00   66
 25  ω    -29.00  42.00   0.50    0.05    --   41.06 -57.00  90.00  142
 26  ω    -23.00  41.00   0.50    0.05    --   41.06 -57.00-150.00  128
 27  ω    113.00 167.00   0.50    0.05    --  108.87 125.00  60.00  108
 28  ω     99.00 164.00   0.50    0.05    --  108.87  87.00 111.00  130
 29  ω     34.00  71.00   0.50    0.05    --  108.87 -77.00-150.00   74
 30  ω     34.00  71.00   0.50    0.05    --  108.87 -77.00-120.00   74
 31  ω     36.00  69.00   0.50    0.05    --  108.87 -77.00 -90.00   66
 32  ω     34.00  71.00   0.50    0.05    --  108.87 -77.00-180.00   74
 33  ω     34.00  64.00   0.50    0.05    --  108.87 -77.00  60.00   60
 34  ω     34.00  72.00   0.50    0.05    --  108.87 -77.00 120.00   76
 35  ω     34.00  59.00   0.50    0.05    --  108.87 -77.00  90.00   50
 36  ω     35.00  98.00   0.50    0.05    --  108.87-125.00   0.00  126
 37  ω     65.00  91.00   0.50    0.05    --  108.87 -95.00  60.00   52
 38  ω     35.00  61.00   0.50    0.05    --  108.87-125.00  60.00   52
 39  ω     75.00 100.00   0.50    0.05    --  108.87-125.00  60.00   50
 40  ω     35.00  99.00   0.50    0.05    --  108.87-125.00  90.00  128
 41  ω     35.00  95.00   0.50    0.05    --  108.87-125.00 150.00  120
 42  ω     67.00  92.00   0.50    0.05    --  108.87 -95.00 120.00   50
 43  ω     62.00  91.00   0.50    0.05    --  108.87 -95.00  90.00   58
 44  ω     36.00  92.00   0.50    0.05    --  108.87 -95.00  30.00  112
 45  ω     52.00  91.00   0.50    0.05    --  108.87 -95.00   0.00   78
 46  ω     40.00  66.00   0.50    0.05    --  108.87 -87.00  -6.00   52
 47  ω     36.00  62.00   0.50    0.05    --  108.87 -95.00 -90.00   52
 48  ω    -15.00  73.00   0.50    0.05    --   41.06 -87.00  -6.00  176
 49  ω     -5.00  30.00   0.50    0.05    --  -50.00  30.00   0.00   70
 50  ω     -4.00  28.00   0.50    0.05    --  -50.00  30.00-180.00   64
 51  ω    -18.00  26.00   0.50    0.05    --  -50.00  45.00-150.00   88
 52  ω     -3.00  27.00   0.50    0.05    --  -41.06  57.00  90.00   60
 53  ω    -37.00  -9.00   0.50    0.05    --  -41.06  57.00  90.00   56
 54  ω    -73.00 -16.00   0.50    0.05    --  -41.06  87.00 111.00  114
 55  ω    -61.00 -36.00   0.50    0.05    --  -50.00  87.00 111.00   50
 56  ω    -61.00 -30.00   0.50    0.05    --  -50.00 -56.00 174.21   62
 57  ω   -120.00 -65.00   0.50    0.05    --  -41.06 -38.00  90.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1032611000
_diffrn_orient_matrix_UB_12      0.0499532000
_diffrn_orient_matrix_UB_13      -0.0086425000
_diffrn_orient_matrix_UB_21      0.0481537000
_diffrn_orient_matrix_UB_22      0.0653149000
_diffrn_orient_matrix_UB_23      -0.0365456000
_diffrn_orient_matrix_UB_31      -0.0492011000
_diffrn_orient_matrix_UB_32      -0.0409676000
_diffrn_orient_matrix_UB_33      -0.0687851000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55372
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.724
_diffrn_reflns_theta_min         3.560
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.75a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_preparation       'Magnetic properties'
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 7651 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0007(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         16986
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0281
_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)+(0.0505P)²+2.7840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                16729
_reflns_number_total             16986
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01609f2.cif
_cod_data_source_block           exp_197_auto
_cod_depositor_comments
'Adding full bibliography for 7719264--7719265.cif.'
_cod_database_code               7719264
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOZnDy
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N8-C84
 1.33 with sigma of 0.01
 N7-C83
 1.46 with sigma of 0.01
 C81-N7
 1.33 with sigma of 0.01
 N7-C82
 1.46 with sigma of 0.01
 C86-N8
 1.46 with sigma of 0.01
 N8-C85
 1.46 with sigma of 0.01
 C84-O22
 1.25 with sigma of 0.01
 O21-C81
 1.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C84) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4.a Riding coordinates:
 C85(H85A,H85B,H85C)
4.b Ternary CH refined with riding coordinates:
 C58(H58), C67(H67)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C36(H36), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C50(H50), C53(H53), C54(H54), C55(H55),
  C56(H56), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C69(H69),
 C70(H70), C71(H71), C72(H72), C73(H73), C75(H75), C78(H78), C81(H81), C84(H84)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C43(H43A,H43B,
 H43C), C65(H65A,H65B,H65C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,
 H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C),
 C83(H83A,H83B,H83C), C86(H86A,H86B,H86C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.650
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.0699(7) 0.1086(5) 0.0965(6) 0.088(3) Uani 1 1 d . . . . .
H1A H 0.028276 0.093710 0.050606 0.131 Uiso 1 1 calc R U . . .
H1B H 0.021271 0.114527 0.126083 0.131 Uiso 1 1 calc R U . . .
H1C H 0.123017 0.066866 0.114641 0.131 Uiso 1 1 calc R U . . .
C2 C 0.0644(5) 0.2510(3) 0.0850(3) 0.0398(14) Uani 1 1 d . . . . .
C3 C -0.0476(5) 0.2522(4) 0.0679(3) 0.0426(15) Uani 1 1 d . . . . .
H3 H -0.086331 0.203354 0.059730 0.051 Uiso 1 1 calc R U . . .
C4 C -0.1032(5) 0.3235(4) 0.0625(3) 0.0381(13) Uani 1 1 d . . . . .
H4 H -0.179750 0.323746 0.049526 0.046 Uiso 1 1 calc R U . . .
C5 C -0.0469(4) 0.3944(4) 0.0762(3) 0.0305(10) Uani 1 1 d . . . . .
H5 H -0.085076 0.443294 0.073988 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0675(4) 0.3949(3) 0.0934(2) 0.0258(9) Uani 1 1 d . . . . .
C7 C 0.1246(4) 0.3231(3) 0.0971(3) 0.0278(11) Uani 1 1 d . . . . .
C8 C 0.1200(4) 0.4721(3) 0.1075(2) 0.0239(10) Uani 1 1 d . . . . .
H8 H 0.074196 0.516757 0.106570 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2568(4) 0.5679(3) 0.1292(2) 0.0196(8) Uani 1 1 d . . . . .
C10 C 0.3664(4) 0.5805(3) 0.1637(2) 0.0179(8) Uani 1 1 d . . . . .
C11 C 0.4076(4) 0.6582(3) 0.1682(2) 0.0223(9) Uani 1 1 d . . . . .
H11 H 0.480980 0.667495 0.190894 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3417(4) 0.7218(3) 0.1396(2) 0.0259(10) Uani 1 1 d . . . . .
H12 H 0.370861 0.774191 0.142462 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2345(4) 0.7096(3) 0.1070(3) 0.0282(10) Uani 1 1 d . . . . .
H13 H 0.189530 0.753572 0.089092 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1927(4) 0.6332(3) 0.1006(2) 0.0250(10) Uani 1 1 d . . . . .
H14 H 0.119695 0.624870 0.076566 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4079(4) 0.1857(3) 0.1638(3) 0.0301(11) Uani 1 1 d . . . . .
H15A H 0.428924 0.157969 0.126857 0.045 Uiso 1 1 calc R U . . .
H15B H 0.330391 0.196815 0.150054 0.045 Uiso 1 1 calc R U . . .
H15C H 0.424460 0.152031 0.204563 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5762(4) 0.2565(3) 0.1846(2) 0.0209(9) Uani 1 1 d . . . . .
C17 C 0.6369(4) 0.1880(3) 0.1928(2) 0.0251(10) Uani 1 1 d . . . . .
H17 H 0.603544 0.137381 0.192331 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7488(4) 0.1936(3) 0.2018(3) 0.0294(11) Uani 1 1 d . . . . .
H18 H 0.791381 0.146542 0.206983 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7967(4) 0.2672(3) 0.2030(3) 0.0277(10) Uani 1 1 d . . . . .
H19 H 0.872453 0.270230 0.209340 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7358(4) 0.3385(3) 0.1952(2) 0.0224(9) Uani 1 1 d . . . . .
C21 C 0.6233(4) 0.3328(3) 0.1854(2) 0.0192(9) Uani 1 1 d . . . . .
C22 C 0.7937(4) 0.4137(3) 0.2010(2) 0.0237(10) Uani 1 1 d . . . . .
H22 H 0.868441 0.411130 0.203402 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8142(4) 0.5542(3) 0.2101(2) 0.0209(9) Uani 1 1 d . . . . .
C24 C 0.7671(3) 0.6212(3) 0.2332(2) 0.0188(8) Uani 1 1 d . . . . .
C25 C 0.8230(4) 0.6938(3) 0.2406(2) 0.0214(9) Uani 1 1 d . . . . .
H25 H 0.793780 0.739065 0.257473 0.026 Uiso 1 1 calc R U . . .
C26 C 0.9207(4) 0.7003(3) 0.2236(2) 0.0254(10) Uani 1 1 d . . . . .
H26 H 0.957327 0.750080 0.228610 0.030 Uiso 1 1 calc R U . . .
C27 C 0.9650(4) 0.6351(3) 0.1994(3) 0.0284(10) Uani 1 1 d . . . . .
H27 H 1.031030 0.640212 0.186975 0.034 Uiso 1 1 calc R U . . .
C28 C 0.9122(4) 0.5618(3) 0.1932(2) 0.0259(10) Uani 1 1 d . . . . .
H28 H 0.943305 0.516624 0.177397 0.031 Uiso 1 1 calc R U . . .
C29 C 0.9581(7) 0.8922(5) 0.3922(5) 0.072(2) Uani 1 1 d . . . . .
H29A H 1.006600 0.887024 0.362364 0.108 Uiso 1 1 calc R U . . .
H29B H 0.999745 0.907640 0.437908 0.108 Uiso 1 1 calc R U . . .
H29C H 0.903836 0.933116 0.374036 0.108 Uiso 1 1 calc R U . . .
C30 C 0.9669(5) 0.7502(4) 0.4080(3) 0.0350(12) Uani 1 1 d . . . . .
C31 C 1.0777(5) 0.7473(4) 0.4259(3) 0.0394(14) Uani 1 1 d . . . . .
H31 H 1.117810 0.795519 0.431225 0.047 Uiso 1 1 calc R U . . .
C32 C 1.1315(5) 0.6749(4) 0.4361(3) 0.0420(15) Uani 1 1 d . . . . .
H32 H 1.208034 0.673927 0.449734 0.050 Uiso 1 1 calc R U . . .
C33 C 1.0749(4) 0.6046(4) 0.4266(3) 0.0347(12) Uani 1 1 d . . . . .
H33 H 1.112618 0.555320 0.432751 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9600(4) 0.6046(4) 0.4075(2) 0.0284(10) Uani 1 1 d . . . . .
C35 C 0.9041(4) 0.6776(3) 0.3995(2) 0.0267(10) Uani 1 1 d . . . . .
C36 C 0.9067(4) 0.5282(3) 0.3962(2) 0.0269(10) Uani 1 1 d . . . . .
H36 H 0.952072 0.482934 0.399335 0.032 Uiso 1 1 calc R U . . .
C37 C 0.7688(4) 0.4336(3) 0.3754(2) 0.0207(9) Uani 1 1 d . . . . .
C38 C 0.6612(4) 0.4204(3) 0.3372(2) 0.0174(8) Uani 1 1 d . . . . .
C39 C 0.6212(4) 0.3430(3) 0.3303(2) 0.0206(9) Uani 1 1 d . . . . .
H39 H 0.548678 0.333798 0.305510 0.025 Uiso 1 1 calc R U . . .
C40 C 0.6853(4) 0.2790(3) 0.3590(2) 0.0243(9) Uani 1 1 d . . . . .
H40 H 0.657195 0.226358 0.352621 0.029 Uiso 1 1 calc R U . . .
C41 C 0.7899(4) 0.2917(3) 0.3968(2) 0.0283(11) Uani 1 1 d . . . . .
H41 H 0.833395 0.247773 0.416878 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8315(4) 0.3686(3) 0.4055(2) 0.0271(10) Uani 1 1 d . . . . .
H42 H 0.903156 0.377115 0.432040 0.033 Uiso 1 1 calc R U . . .
C43 C 0.6143(4) 0.8186(3) 0.3356(3) 0.0318(11) Uani 1 1 d . . . . .
H43A H 0.593400 0.845818 0.372813 0.048 Uiso 1 1 calc R U . . .
H43B H 0.595583 0.851963 0.294708 0.048 Uiso 1 1 calc R U . . .
H43C H 0.692213 0.808946 0.348647 0.048 Uiso 1 1 calc R U . . .
C44 C 0.4486(4) 0.7450(3) 0.3153(2) 0.0202(9) Uani 1 1 d . . . . .
C45 C 0.3857(4) 0.8129(3) 0.3079(2) 0.0235(9) Uani 1 1 d . . . . .
H45 H 0.418013 0.864021 0.308983 0.028 Uiso 1 1 calc R U . . .
C46 C 0.2745(4) 0.8062(3) 0.2988(3) 0.0266(10) Uani 1 1 d . . . . .
H46 H 0.230891 0.852698 0.293352 0.032 Uiso 1 1 calc R U . . .
C47 C 0.2280(4) 0.7316(3) 0.2976(3) 0.0258(10) Uani 1 1 d . . . . .
H47 H 0.152304 0.727497 0.291424 0.031 Uiso 1 1 calc R U . . .
C48 C 0.2911(4) 0.6615(3) 0.3056(2) 0.0201(9) Uani 1 1 d . . . . .
C49 C 0.4039(4) 0.6674(3) 0.3152(2) 0.0189(8) Uani 1 1 d . . . . .
C50 C 0.2342(4) 0.5856(3) 0.3001(2) 0.0227(9) Uani 1 1 d . . . . .
H50 H 0.159185 0.587636 0.296815 0.027 Uiso 1 1 calc R U . . .
C51 C 0.2146(4) 0.4451(3) 0.2914(2) 0.0213(9) Uani 1 1 d . . . . .
C52 C 0.2619(4) 0.3792(3) 0.2664(2) 0.0202(9) Uani 1 1 d . . . . .
C53 C 0.2054(4) 0.3067(3) 0.2575(2) 0.0236(9) Uani 1 1 d . . . . .
H53 H 0.234583 0.261849 0.240017 0.028 Uiso 1 1 calc R U . . .
C54 C 0.1071(4) 0.2995(3) 0.2738(3) 0.0294(10) Uani 1 1 d . . . . .
H54 H 0.069850 0.250059 0.267126 0.035 Uiso 1 1 calc R U . . .
C55 C 0.0630(4) 0.3642(3) 0.2999(3) 0.0306(11) Uani 1 1 d . . . . .
H55 H -0.003054 0.358671 0.312245 0.037 Uiso 1 1 calc R U . . .
C56 C 0.1163(4) 0.4366(3) 0.3076(2) 0.0260(10) Uani 1 1 d . . . . .
H56 H 0.085378 0.481237 0.324266 0.031 Uiso 1 1 calc R U . . .
C57 C 0.4852(4) 0.5273(3) 0.0512(2) 0.0202(9) Uani 1 1 d . . . . .
C58 C 0.4809(4) 0.5635(3) -0.0194(2) 0.0244(10) Uani 1 1 d . . . . .
H58 H 0.511009 0.618764 -0.012396 0.029 Uiso 1 1 calc R U . . .
C59 C 0.5481(4) 0.5155(3) -0.0566(2) 0.0222(9) Uani 1 1 d . . . . .
C60 C 0.6561(5) 0.4994(3) -0.0261(3) 0.0330(11) Uani 1 1 d . . . . .
H60 H 0.687094 0.515221 0.019647 0.040 Uiso 1 1 calc R U . . .
C61 C 0.7185(5) 0.4603(4) -0.0624(3) 0.0402(13) Uani 1 1 d . . . . .
H61 H 0.791923 0.449228 -0.040917 0.048 Uiso 1 1 calc R U . . .
C62 C 0.6758(5) 0.4369(3) -0.1297(3) 0.0357(12) Uani 1 1 d . . . . .
H62 H 0.719780 0.411997 -0.154718 0.043 Uiso 1 1 calc R U . . .
C63 C 0.5674(5) 0.4510(3) -0.1593(3) 0.0328(12) Uani 1 1 d . . . . .
H63 H 0.536143 0.434036 -0.204656 0.039 Uiso 1 1 calc R U . . .
C64 C 0.5040(4) 0.4896(3) -0.1234(2) 0.0270(10) Uani 1 1 d . . . . .
H64 H 0.429909 0.498651 -0.144462 0.032 Uiso 1 1 calc R U . . .
C65 C 0.3148(6) 0.6285(4) -0.0376(3) 0.0493(18) Uani 1 1 d . . . . .
H65A H 0.239947 0.627677 -0.065155 0.074 Uiso 1 1 calc R U . . .
H65B H 0.346578 0.680828 -0.041772 0.074 Uiso 1 1 calc R U . . .
H65C H 0.316796 0.618568 0.010115 0.074 Uiso 1 1 calc R U . . .
C66 C 0.5460(4) 0.4769(3) 0.4514(2) 0.0201(8) Uani 1 1 d . . . . .
C67 C 0.5588(4) 0.4473(3) 0.5252(2) 0.0247(10) Uani 1 1 d . . . . .
H67 H 0.635139 0.456569 0.551395 0.030 Uiso 1 1 calc R U . . .
C68 C 0.4857(5) 0.4910(3) 0.5612(2) 0.0273(10) Uani 1 1 d . . . . .
C69 C 0.5270(5) 0.5127(3) 0.6291(3) 0.0349(12) Uani 1 1 d . . . . .
H69 H 0.601477 0.505958 0.650524 0.042 Uiso 1 1 calc R U . . .
C70 C 0.4576(7) 0.5447(4) 0.6654(3) 0.0459(17) Uani 1 1 d . . . . .
H70 H 0.485726 0.558815 0.711866 0.055 Uiso 1 1 calc R U . . .
C71 C 0.3510(7) 0.5560(4) 0.6355(3) 0.0468(17) Uani 1 1 d . . . . .
H71 H 0.305088 0.576715 0.661208 0.056 Uiso 1 1 calc R U . . .
C72 C 0.3098(6) 0.5371(4) 0.5676(3) 0.0460(15) Uani 1 1 d . . . . .
H72 H 0.235768 0.545716 0.546085 0.055 Uiso 1 1 calc R U . . .
C73 C 0.3780(5) 0.5052(4) 0.5309(3) 0.0380(13) Uani 1 1 d . . . . .
H73 H 0.349743 0.493025 0.484029 0.046 Uiso 1 1 calc R U . . .
C74 C 0.6221(5) 0.3167(3) 0.5203(3) 0.0339(11) Uani 1 1 d . . . . .
H74A H 0.638047 0.329878 0.477025 0.051 Uiso 1 1 calc R U . . .
H74B H 0.601853 0.260335 0.520221 0.051 Uiso 1 1 calc R U . . .
H74C H 0.686029 0.326589 0.557817 0.051 Uiso 1 1 calc R U . . .
C75 C 0.4172(4) 0.3170(3) -0.0088(3) 0.0282(10) Uani 1 1 d . . . . .
H75 H 0.467721 0.355368 -0.015674 0.034 Uiso 1 1 calc R U . . .
C76 C 0.3827(5) 0.2865(4) -0.1294(3) 0.0436(15) Uani 1 1 d . . . . .
H76A H 0.318240 0.311243 -0.158932 0.065 Uiso 1 1 calc R U . . .
H76B H 0.396310 0.235373 -0.148969 0.065 Uiso 1 1 calc R U . . .
H76C H 0.444694 0.321847 -0.125686 0.065 Uiso 1 1 calc R U . . .
C77 C 0.2842(5) 0.2162(4) -0.0559(3) 0.0366(12) Uani 1 1 d . . . . .
H77A H 0.278365 0.215341 -0.008868 0.055 Uiso 1 1 calc R U . . .
H77B H 0.304253 0.163067 -0.068498 0.055 Uiso 1 1 calc R U . . .
H77C H 0.214830 0.231700 -0.086352 0.055 Uiso 1 1 calc R U . . .
C78 C 0.6022(4) 0.6888(3) 0.5041(3) 0.0281(10) Uani 1 1 d . . . . .
H78 H 0.551272 0.648075 0.505283 0.034 Uiso 1 1 calc R U . . .
C79 C 0.7022(5) 0.8047(3) 0.5559(3) 0.0362(12) Uani 1 1 d . . . . .
H79A H 0.769830 0.795020 0.590526 0.054 Uiso 1 1 calc R U . . .
H79B H 0.669540 0.854257 0.566430 0.054 Uiso 1 1 calc R U . . .
H79C H 0.716829 0.809220 0.511127 0.054 Uiso 1 1 calc R U . . .
C80 C 0.5796(6) 0.7328(4) 0.6119(3) 0.0434(14) Uani 1 1 d . . . . .
H80A H 0.526453 0.689638 0.603355 0.065 Uiso 1 1 calc R U . . .
H80B H 0.543904 0.783323 0.616788 0.065 Uiso 1 1 calc R U . . .
H80C H 0.635410 0.721690 0.653886 0.065 Uiso 1 1 calc R U . . .
Dy1 Dy 0.37587(2) 0.39217(2) 0.13829(2) 0.01787(7) Uani 1 1 d . . . . .
Dy2 Dy 0.65281(2) 0.61091(2) 0.36136(2) 0.01675(7) Uani 1 1 d . . . . .
N1 N 0.2221(3) 0.4866(2) 0.12110(19) 0.0210(8) Uani 1 1 d . . . . .
N2 N 0.7531(3) 0.4832(2) 0.20323(19) 0.0207(8) Uani 1 1 d . . . . .
N3 N 0.8041(3) 0.5141(3) 0.38217(19) 0.0208(8) Uani 1 1 d . . . . .
N4 N 0.2763(3) 0.5163(2) 0.29926(18) 0.0192(7) Uani 1 1 d . . . . .
N5 N 0.3660(3) 0.2733(3) -0.0619(2) 0.0273(9) Uani 1 1 d . . . . .
N6 N 0.6286(4) 0.7386(2) 0.5554(2) 0.0275(9) Uani 1 1 d . . . . .
O1 O 0.1253(4) 0.1837(3) 0.0935(3) 0.0590(15) Uani 1 1 d . . . . .
O2 O 0.2293(3) 0.3197(2) 0.1106(2) 0.0289(8) Uani 1 1 d . . . . .
O3 O 0.4282(2) 0.51821(18) 0.19255(15) 0.0169(6) Uani 1 1 d . . . . .
O4 O 0.4664(3) 0.25949(19) 0.17841(17) 0.0219(7) Uani 1 1 d . . . . .
O5 O 0.5577(2) 0.39490(19) 0.17769(14) 0.0184(6) Uani 1 1 d . . . . .
O6 O 0.6708(2) 0.61453(19) 0.24791(14) 0.0175(6) Uani 1 1 d . . . . .
O7 O 0.5582(3) 0.74351(19) 0.32185(17) 0.0213(6) Uani 1 1 d . . . . .
O8 O 0.4698(2) 0.60622(19) 0.32345(15) 0.0185(6) Uani 1 1 d . . . . .
O9 O 0.3574(2) 0.38702(19) 0.25194(14) 0.0185(6) Uani 1 1 d . . . . .
O10 O 0.9067(4) 0.8187(3) 0.3955(2) 0.0446(10) Uani 1 1 d . . . . .
O11 O 0.8003(3) 0.6824(2) 0.38407(17) 0.0253(7) Uani 1 1 d . . . . .
O12 O 0.5995(2) 0.48338(18) 0.30834(14) 0.0159(6) Uani 1 1 d . . . . .
O13 O 0.4143(3) 0.47729(19) 0.05469(16) 0.0217(6) Uani 1 1 d . . . . .
O14 O 0.5629(3) 0.55075(19) 0.09876(15) 0.0220(6) Uani 1 1 d . . . . .
O15 O 0.3748(3) 0.5681(2) -0.06114(17) 0.0330(8) Uani 1 1 d . . . . .
O16 O 0.6123(3) 0.52920(19) 0.44494(15) 0.0203(6) Uani 1 1 d . . . . .
O17 O 0.4705(3) 0.44776(19) 0.40482(15) 0.0205(6) Uani 1 1 d . . . . .
O18 O 0.5359(3) 0.3648(2) 0.52877(17) 0.0258(7) Uani 1 1 d . . . . .
O19 O 0.4034(4) 0.3110(2) 0.04826(18) 0.0346(9) Uani 1 1 d . . . . .
O20 O 0.6408(4) 0.6924(2) 0.45382(18) 0.0333(8) Uani 1 1 d . . . . .
Zn1 Zn 0.59426(5) 0.51285(3) 0.19958(3) 0.01585(12) Uani 1 1 d . . . . .
Zn2 Zn 0.43508(5) 0.48736(3) 0.30334(3) 0.01583(12) Uani 1 1 d . . . . .
C81 C 0.0533(18) 0.4433(15) -0.1832(9) 0.207(10) Uani 1 1 d D U . . .
H81 H -0.009835 0.429144 -0.217117 0.248 Uiso 1 1 calc R U . . .
C82 C -0.0019(8) 0.3571(7) -0.1044(5) 0.082(3) Uani 1 1 d D . . . .
H82A H -0.035080 0.381282 -0.070964 0.123 Uiso 1 1 calc R U . . .
H82B H 0.034732 0.307673 -0.085836 0.123 Uiso 1 1 calc R U . . .
H82C H -0.057806 0.345215 -0.146157 0.123 Uiso 1 1 calc R U . . .
C83 C 0.1666(7) 0.4314(6) -0.0617(5) 0.073(2) Uani 1 1 d D . . . .
H83A H 0.224998 0.456289 -0.077286 0.110 Uiso 1 1 calc R U . . .
H83B H 0.192802 0.381977 -0.037293 0.110 Uiso 1 1 calc R U . . .
H83C H 0.142315 0.468065 -0.031277 0.110 Uiso 1 1 calc R U . . .
N7 N 0.0773(7) 0.4134(5) -0.1201(4) 0.082(3) Uani 1 1 d D . . . .
O21 O 0.125(2) 0.4942(18) -0.1939(14) 0.53(3) Uani 1 1 d D . . . .
C84 C 0.9096(15) 0.5553(12) 0.6778(8) 0.170(8) Uani 1 1 d D U . . .
H84 H 0.957772 0.567794 0.720441 0.203 Uiso 1 1 calc R U . . .
C85 C 1.0162(14) 0.6333(14) 0.6254(16) 0.33(2) Uani 1 1 d D . . . .
H85A H 1.045447 0.666130 0.665841 0.490 Uiso 1 1 d R U . . .
H85B H 0.981878 0.667760 0.587021 0.490 Uiso 1 1 d R U . . .
H85C H 1.074738 0.603190 0.614271 0.490 Uiso 1 1 d R U . . .
C86 C 0.8378(9) 0.5748(10) 0.5661(7) 0.127(6) Uani 1 1 d D . . . .
H86A H 0.857350 0.531184 0.539450 0.190 Uiso 1 1 calc R U . . .
H86B H 0.819412 0.622261 0.537325 0.190 Uiso 1 1 calc R U . . .
H86C H 0.775706 0.558819 0.582519 0.190 Uiso 1 1 calc R U . . .
N8 N 0.9230(5) 0.5916(5) 0.6203(4) 0.0660(19) Uani 1 1 d D . . . .
O22 O 0.8328(14) 0.5043(8) 0.6755(14) 0.307(13) Uani 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 0.0181 0.0091 '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 -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 120.9(5) . . ?
O1 C2 C3 124.6(5) . . ?
O1 C2 C7 114.5(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C8 116.9(5) . . ?
C7 C6 C5 120.1(5) . . ?
C7 C6 C8 123.0(4) . . ?
C6 C7 C2 117.8(5) . . ?
O2 C7 C2 119.1(5) . . ?
O2 C7 C6 123.1(5) . . ?
C6 C8 H8 116.4 . . ?
N1 C8 C6 127.1(5) . . ?
N1 C8 H8 116.4 . . ?
C10 C9 N1 116.0(4) . . ?
C14 C9 C10 119.4(4) . . ?
C14 C9 N1 124.4(4) . . ?
C11 C10 C9 118.8(4) . . ?
O3 C10 C9 119.8(4) . . ?
O3 C10 C11 121.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
C17 C16 C21 121.8(4) . . ?
C17 C16 O4 125.1(4) . . ?
O4 C16 C21 113.1(4) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(5) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C22 117.8(4) . . ?
C21 C20 C19 118.4(5) . . ?
C21 C20 C22 123.7(4) . . ?
C20 C21 C16 118.9(4) . . ?
O5 C21 C16 116.9(4) . . ?
O5 C21 C20 124.1(4) . . ?
C20 C22 H22 117.0 . . ?
N2 C22 C20 126.0(4) . . ?
N2 C22 H22 117.0 . . ?
C28 C23 C24 120.1(4) . . ?
C28 C23 N2 124.6(4) . . ?
N2 C23 C24 115.3(4) . . ?
C25 C24 C23 118.3(4) . . ?
O6 C24 C23 120.2(4) . . ?
O6 C24 C25 121.5(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.5(5) . . ?
C27 C28 H28 119.8 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O10 C29 H29A 109.5 . . ?
O10 C29 H29B 109.5 . . ?
O10 C29 H29C 109.5 . . ?
C31 C30 C35 120.6(6) . . ?
O10 C30 C31 125.0(5) . . ?
O10 C30 C35 114.4(5) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(6) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C36 117.3(5) . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 C36 123.1(4) . . ?
C34 C35 C30 117.7(5) . . ?
O11 C35 C30 119.2(5) . . ?
O11 C35 C34 123.1(5) . . ?
C34 C36 H36 116.2 . . ?
N3 C36 C34 127.7(5) . . ?
N3 C36 H36 116.2 . . ?
C38 C37 N3 116.3(4) . . ?
C42 C37 C38 119.2(4) . . ?
C42 C37 N3 124.4(4) . . ?
C39 C38 C37 118.9(4) . . ?
O12 C38 C37 119.5(4) . . ?
O12 C38 C39 121.5(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
O7 C43 H43C 109.5 . . ?
C45 C44 C49 121.9(4) . . ?
O7 C44 C45 125.4(4) . . ?
O7 C44 C49 112.7(4) . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.1(4) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 119.7(4) . . ?
C47 C48 C50 117.1(4) . . ?
C49 C48 C50 123.1(4) . . ?
C48 C49 C44 117.6(4) . . ?
O8 C49 C44 117.9(4) . . ?
O8 C49 C48 124.5(4) . . ?
C48 C50 H50 117.0 . . ?
N4 C50 C48 126.0(4) . . ?
N4 C50 H50 117.0 . . ?
C52 C51 N4 114.6(4) . . ?
C56 C51 C52 120.3(4) . . ?
C56 C51 N4 125.1(4) . . ?
C53 C52 C51 117.8(4) . . ?
O9 C52 C51 120.3(4) . . ?
O9 C52 C53 121.9(4) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(5) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.4 . . ?
C56 C55 C54 119.3(5) . . ?
C56 C55 H55 120.4 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.1(5) . . ?
C55 C56 H56 119.5 . . ?
O13 C57 C58 117.6(4) . . ?
O13 C57 O14 127.5(4) . . ?
O14 C57 C58 114.9(4) . . ?
C57 C58 H58 108.2 . . ?
C59 C58 C57 111.5(4) . . ?
C59 C58 H58 108.2 . . ?
O15 C58 C57 112.1(4) . . ?
O15 C58 H58 108.2 . . ?
O15 C58 C59 108.4(4) . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 C64 118.6(5) . . ?
C64 C59 C58 120.6(4) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.1(5) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C62 121.4(6) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 120.9 . . ?
C63 C62 C61 118.3(5) . . ?
C63 C62 H62 120.9 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(5) . . ?
C64 C63 H63 119.6 . . ?
C59 C64 H64 119.6 . . ?
C63 C64 C59 120.8(5) . . ?
C63 C64 H64 119.6 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O15 C65 H65A 109.5 . . ?
O15 C65 H65B 109.5 . . ?
O15 C65 H65C 109.5 . . ?
O16 C66 C67 114.9(4) . . ?
O16 C66 O17 127.0(4) . . ?
O17 C66 C67 118.1(4) . . ?
C66 C67 H67 108.1 . . ?
C68 C67 C66 112.9(4) . . ?
C68 C67 H67 108.1 . . ?
O18 C67 C66 113.0(4) . . ?
O18 C67 H67 108.1 . . ?
O18 C67 C68 106.3(4) . . ?
C69 C68 C67 118.6(5) . . ?
C73 C68 C67 122.6(4) . . ?
C73 C68 C69 118.6(5) . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.4(6) . . ?
C70 C69 H69 120.3 . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121.4(6) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.7(6) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.5(7) . . ?
C73 C72 H72 120.3 . . ?
C68 C73 C72 121.4(6) . . ?
C68 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O18 C74 H74A 109.5 . . ?
O18 C74 H74B 109.5 . . ?
O18 C74 H74C 109.5 . . ?
N5 C75 H75 117.9 . . ?
O19 C75 H75 117.9 . . ?
O19 C75 N5 124.3(5) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C76 H76A 109.5 . . ?
N5 C76 H76B 109.5 . . ?
N5 C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N5 C77 H77A 109.5 . . ?
N5 C77 H77B 109.5 . . ?
N5 C77 H77C 109.5 . . ?
N6 C78 H78 118.5 . . ?
O20 C78 H78 118.5 . . ?
O20 C78 N6 123.0(5) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N6 C79 H79A 109.5 . . ?
N6 C79 H79B 109.5 . . ?
N6 C79 H79C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N6 C80 H80A 109.5 . . ?
N6 C80 H80B 109.5 . . ?
N6 C80 H80C 109.5 . . ?
N1 Dy1 O4 151.97(12) . . ?
N1 Dy1 Zn1 102.81(9) . . ?
O2 Dy1 N1 73.58(13) . . ?
O2 Dy1 O3 136.64(13) . . ?
O2 Dy1 O4 83.61(12) . . ?
O2 Dy1 O5 147.36(13) . . ?
O2 Dy1 O9 86.20(12) . . ?
O2 Dy1 O13 118.40(13) . . ?
O2 Dy1 O19 76.99(15) . . ?
O2 Dy1 Zn1 172.57(11) . . ?
O3 Dy1 N1 67.74(12) . . ?
O3 Dy1 O4 124.91(10) . . ?
O3 Dy1 Zn1 37.41(7) . . ?
O4 Dy1 Zn1 97.85(7) . . ?
O5 Dy1 N1 138.28(12) . . ?
O5 Dy1 O3 71.28(11) . . ?
O5 Dy1 O4 63.93(11) . . ?
O5 Dy1 O9 90.59(10) . . ?
O5 Dy1 O13 81.60(11) . . ?
O5 Dy1 O19 86.48(13) . . ?
O5 Dy1 Zn1 35.51(8) . . ?
O9 Dy1 N1 83.36(11) . . ?
O9 Dy1 O3 70.86(10) . . ?
O9 Dy1 O4 79.01(11) . . ?
O9 Dy1 Zn1 86.93(7) . . ?
O13 Dy1 N1 79.71(12) . . ?
O13 Dy1 O3 73.38(11) . . ?
O13 Dy1 O4 126.45(11) . . ?
O13 Dy1 O9 144.03(11) . . ?
O13 Dy1 O19 72.03(11) . . ?
O13 Dy1 Zn1 66.52(8) . . ?
O19 Dy1 N1 121.81(13) . . ?
O19 Dy1 O3 141.08(12) . . ?
O19 Dy1 O4 66.46(12) . . ?
O19 Dy1 O9 142.83(12) . . ?
O19 Dy1 Zn1 110.30(11) . . ?
N3 Dy2 O7 155.18(12) . . ?
N3 Dy2 Zn2 101.34(10) . . ?
O6 Dy2 N3 85.03(11) . . ?
O6 Dy2 O7 80.26(11) . . ?
O6 Dy2 O12 71.13(10) . . ?
O6 Dy2 Zn2 87.56(7) . . ?
O7 Dy2 Zn2 97.90(7) . . ?
O8 Dy2 N3 136.81(12) . . ?
O8 Dy2 O6 91.37(10) . . ?
O8 Dy2 O7 63.86(11) . . ?
O8 Dy2 O12 70.71(11) . . ?
O8 Dy2 O16 79.73(11) . . ?
O8 Dy2 O20 90.84(13) . . ?
O8 Dy2 Zn2 35.47(8) . . ?
O11 Dy2 N3 74.02(13) . . ?
O11 Dy2 O6 83.92(11) . . ?
O11 Dy2 O7 84.58(12) . . ?
O11 Dy2 O8 148.42(13) . . ?
O11 Dy2 O12 135.20(12) . . ?
O11 Dy2 O16 120.65(12) . . ?
O11 Dy2 O20 75.35(14) . . ?
O11 Dy2 Zn2 170.60(9) . . ?
O12 Dy2 N3 67.43(12) . . ?
O12 Dy2 O7 124.91(10) . . ?
O12 Dy2 Zn2 36.92(7) . . ?
O16 Dy2 N3 78.81(12) . . ?
O16 Dy2 O6 144.50(11) . . ?
O16 Dy2 O7 123.94(11) . . ?
O16 Dy2 O12 73.50(10) . . ?
O16 Dy2 O20 71.79(11) . . ?
O16 Dy2 Zn2 65.34(8) . . ?
O20 Dy2 N3 116.88(13) . . ?
O20 Dy2 O6 143.20(12) . . ?
O20 Dy2 O7 67.94(12) . . ?
O20 Dy2 O12 143.04(12) . . ?
O20 Dy2 Zn2 114.00(10) . . ?
C8 N1 C9 118.2(4) . . ?
C8 N1 Dy1 129.5(3) . . ?
C9 N1 Dy1 112.2(3) . . ?
C22 N2 C23 123.2(4) . . ?
C22 N2 Zn1 128.2(3) . . ?
C23 N2 Zn1 108.5(3) . . ?
C36 N3 C37 118.4(4) . . ?
C36 N3 Dy2 128.7(4) . . ?
C37 N3 Dy2 112.9(3) . . ?
C50 N4 C51 122.5(4) . . ?
C50 N4 Zn2 128.5(3) . . ?
C51 N4 Zn2 108.9(3) . . ?
C75 N5 C76 121.1(4) . . ?
C75 N5 C77 120.8(4) . . ?
C77 N5 C76 117.8(4) . . ?
C78 N6 C79 121.7(4) . . ?
C78 N6 C80 120.8(5) . . ?
C80 N6 C79 117.3(4) . . ?
C2 O1 C1 116.9(6) . . ?
C7 O2 Dy1 143.4(3) . . ?
C10 O3 Dy1 114.7(3) . . ?
C10 O3 Zn1 122.3(3) . . ?
C10 O3 Zn2 118.1(3) . . ?
Zn1 O3 Dy1 98.75(12) . . ?
Zn1 O3 Zn2 98.25(11) . . ?
Zn2 O3 Dy1 100.88(11) . . ?
C15 O4 Dy1 121.0(3) . . ?
C16 O4 C15 116.9(4) . . ?
C16 O4 Dy1 115.6(3) . . ?
C21 O5 Dy1 126.3(3) . . ?
C21 O5 Zn1 129.0(3) . . ?
Zn1 O5 Dy1 104.65(13) . . ?
C24 O6 Dy2 122.8(2) . . ?
C24 O6 Zn1 108.1(3) . . ?
Zn1 O6 Dy2 106.51(12) . . ?
C43 O7 Dy2 121.6(3) . . ?
C44 O7 C43 116.7(4) . . ?
C44 O7 Dy2 115.8(3) . . ?
C49 O8 Dy2 126.2(3) . . ?
C49 O8 Zn2 129.1(3) . . ?
Zn2 O8 Dy2 104.61(13) . . ?
C52 O9 Dy1 122.9(2) . . ?
C52 O9 Zn2 108.3(3) . . ?
Zn2 O9 Dy1 107.51(13) . . ?
C30 O10 C29 119.6(6) . . ?
C35 O11 Dy2 143.3(3) . . ?
C38 O12 Dy2 115.4(2) . . ?
C38 O12 Zn1 117.5(2) . . ?
C38 O12 Zn2 121.0(3) . . ?
Zn1 O12 Dy2 100.24(11) . . ?
Zn2 O12 Dy2 99.18(12) . . ?
Zn2 O12 Zn1 99.94(11) . . ?
C57 O13 Dy1 137.2(3) . . ?
C57 O14 Zn1 125.0(3) . . ?
C58 O15 C65 111.0(4) . . ?
C66 O16 Dy2 140.3(3) . . ?
C66 O17 Zn2 122.8(3) . . ?
C74 O18 C67 111.6(4) . . ?
C75 O19 Dy1 140.4(3) . . ?
C78 O20 Dy2 138.3(3) . . ?
N2 Zn1 Dy1 125.14(11) . . ?
N2 Zn1 O3 168.54(14) . . ?
N2 Zn1 O12 97.65(13) . . ?
N2 Zn1 O14 92.61(14) . . ?
O3 Zn1 Dy1 43.84(8) . . ?
O3 Zn1 O12 81.24(11) . . ?
O5 Zn1 Dy1 39.84(8) . . ?
O5 Zn1 N2 86.86(14) . . ?
O5 Zn1 O3 81.69(12) . . ?
O5 Zn1 O6 160.64(12) . . ?
O5 Zn1 O12 87.07(11) . . ?
O5 Zn1 O14 96.02(12) . . ?
O6 Zn1 Dy1 153.93(8) . . ?
O6 Zn1 N2 80.77(14) . . ?
O6 Zn1 O3 110.11(11) . . ?
O6 Zn1 O12 79.94(11) . . ?
O6 Zn1 O14 99.34(12) . . ?
O12 Zn1 Dy1 92.37(8) . . ?
O14 Zn1 Dy1 83.71(9) . . ?
O14 Zn1 O3 89.20(12) . . ?
O14 Zn1 O12 169.44(12) . . ?
N4 Zn2 Dy2 125.24(11) . . ?
N4 Zn2 O3 96.94(13) . . ?
N4 Zn2 O9 80.29(13) . . ?
N4 Zn2 O12 168.33(14) . . ?
N4 Zn2 O17 94.21(14) . . ?
O3 Zn2 Dy2 91.28(8) . . ?
O8 Zn2 Dy2 39.92(8) . . ?
O8 Zn2 N4 86.69(13) . . ?
O8 Zn2 O3 85.89(11) . . ?
O8 Zn2 O9 158.09(12) . . ?
O8 Zn2 O12 81.77(12) . . ?
O8 Zn2 O17 97.45(12) . . ?
O9 Zn2 Dy2 153.77(9) . . ?
O9 Zn2 O3 78.35(11) . . ?
O9 Zn2 O17 101.00(12) . . ?
O12 Zn2 Dy2 43.90(8) . . ?
O12 Zn2 O3 80.56(11) . . ?
O12 Zn2 O9 110.11(12) . . ?
O12 Zn2 O17 89.03(12) . . ?
O17 Zn2 Dy2 84.44(9) . . ?
O17 Zn2 O3 168.53(12) . . ?
N7 C81 H81 123.0 . . ?
O21 C81 H81 123.0 . . ?
O21 C81 N7 114(2) . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N7 C82 H82A 109.5 . . ?
N7 C82 H82B 109.5 . . ?
N7 C82 H82C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N7 C83 H83A 109.5 . . ?
N7 C83 H83B 109.5 . . ?
N7 C83 H83C 109.5 . . ?
C81 N7 C82 116.5(12) . . ?
C81 N7 C83 130.0(13) . . ?
C83 N7 C82 113.4(7) . . ?
N8 C84 H84 119.2 . . ?
O22 C84 H84 119.2 . . ?
O22 C84 N8 121.7(19) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N8 C85 H85A 119.3 . . ?
N8 C85 H85B 92.1 . . ?
N8 C85 H85C 115.4 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N8 C86 H86A 109.5 . . ?
N8 C86 H86B 109.5 . . ?
N8 C86 H86C 109.5 . . ?
C85 N8 C84 117.6(17) . . ?
C86 N8 C84 110.3(12) . . ?
C86 N8 C85 132.0(17) . . ?
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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.456(9) . ?
C2 C3 1.390(8) . ?
C2 C7 1.422(7) . ?
C2 O1 1.359(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(6) . ?
C6 C7 1.402(8) . ?
C6 C8 1.452(7) . ?
C7 O2 1.302(6) . ?
C8 H8 0.9500 . ?
C8 N1 1.293(7) . ?
C9 C10 1.417(6) . ?
C9 C14 1.402(6) . ?
C9 N1 1.431(6) . ?
C10 C11 1.400(7) . ?
C10 O3 1.351(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 O4 1.438(6) . ?
C16 C17 1.374(7) . ?
C16 C21 1.414(7) . ?
C16 O4 1.385(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.415(7) . ?
C20 C21 1.410(7) . ?
C20 C22 1.454(7) . ?
C21 O5 1.324(5) . ?
C22 H22 0.9500 . ?
C22 N2 1.283(6) . ?
C23 C24 1.414(7) . ?
C23 C28 1.395(7) . ?
C23 N2 1.412(6) . ?
C24 C25 1.401(6) . ?
C24 O6 1.351(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(7) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 O10 1.408(9) . ?
C30 C31 1.377(8) . ?
C30 C35 1.445(7) . ?
C30 O10 1.372(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.426(6) . ?
C34 C35 1.408(8) . ?
C34 C36 1.443(8) . ?
C35 O11 1.290(6) . ?
C36 H36 0.9500 . ?
C36 N3 1.296(7) . ?
C37 C38 1.417(6) . ?
C37 C42 1.399(6) . ?
C37 N3 1.420(6) . ?
C38 C39 1.390(6) . ?
C38 O12 1.358(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(8) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 O7 1.441(6) . ?
C44 C45 1.382(7) . ?
C44 C49 1.422(6) . ?
C44 O7 1.381(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.414(6) . ?
C48 C49 1.416(7) . ?
C48 C50 1.457(6) . ?
C49 O8 1.314(6) . ?
C50 H50 0.9500 . ?
C50 N4 1.285(6) . ?
C51 C52 1.418(7) . ?
C51 C56 1.394(7) . ?
C51 N4 1.418(6) . ?
C52 C53 1.404(6) . ?
C52 O9 1.341(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.547(6) . ?
C57 O13 1.253(6) . ?
C57 O14 1.260(6) . ?
C58 H58 1.0000 . ?
C58 C59 1.518(7) . ?
C58 O15 1.411(6) . ?
C59 C60 1.392(7) . ?
C59 C64 1.401(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.388(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(8) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 O15 1.429(7) . ?
C66 C67 1.548(6) . ?
C66 O16 1.253(6) . ?
C66 O17 1.266(6) . ?
C67 H67 1.0000 . ?
C67 C68 1.522(7) . ?
C67 O18 1.421(6) . ?
C68 C69 1.393(7) . ?
C68 C73 1.382(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.405(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.361(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.397(8) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 O18 1.417(6) . ?
C75 H75 0.9500 . ?
C75 N5 1.330(6) . ?
C75 O19 1.224(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 N5 1.462(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 N5 1.449(7) . ?
C78 H78 0.9500 . ?
C78 N6 1.310(6) . ?
C78 O20 1.250(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 N6 1.455(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 N6 1.452(7) . ?
Dy1 N1 2.485(4) . ?
Dy1 O2 2.190(3) . ?
Dy1 O3 2.399(3) . ?
Dy1 O4 2.545(3) . ?
Dy1 O5 2.266(3) . ?
Dy1 O9 2.387(3) . ?
Dy1 O13 2.369(3) . ?
Dy1 O19 2.381(4) . ?
Dy1 Zn1 3.4227(6) . ?
Dy2 N3 2.483(4) . ?
Dy2 O6 2.380(3) . ?
Dy2 O7 2.562(3) . ?
Dy2 O8 2.279(3) . ?
Dy2 O11 2.189(3) . ?
Dy2 O12 2.413(3) . ?
Dy2 O16 2.345(3) . ?
Dy2 O20 2.362(3) . ?
Dy2 Zn2 3.4358(6) . ?
N2 Zn1 2.084(4) . ?
N4 Zn2 2.078(4) . ?
O3 Zn1 2.104(3) . ?
O3 Zn2 2.292(3) . ?
O5 Zn1 2.055(3) . ?
O6 Zn1 2.083(3) . ?
O8 Zn2 2.060(3) . ?
O9 Zn2 2.093(3) . ?
O12 Zn1 2.252(3) . ?
O12 Zn2 2.091(3) . ?
O14 Zn1 2.085(3) . ?
O17 Zn2 2.104(3) . ?
C81 H81 0.9500 . ?
C81 N7 1.337(13) . ?
C81 O21 1.317(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 N7 1.482(10) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 N7 1.454(9) . ?
C84 H84 0.9500 . ?
C84 N8 1.369(12) . ?
C84 O22 1.298(12) . ?
C85 H85A 0.9804 . ?
C85 H85B 0.9801 . ?
C85 H85C 0.9800 . ?
C85 N8 1.368(11) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 N8 1.367(10) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -1.8(10) . . . . ?
C2 C7 O2 Dy1 -176.3(4) . . . . ?
C3 C2 C7 C6 2.1(9) . . . . ?
C3 C2 C7 O2 -177.5(6) . . . . ?
C3 C2 O1 C1 -11.2(11) . . . . ?
C3 C4 C5 C6 2.1(9) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C4 C5 C6 C8 -179.5(5) . . . . ?
C5 C6 C7 C2 -1.7(8) . . . . ?
C5 C6 C7 O2 177.9(5) . . . . ?
C5 C6 C8 N1 -176.7(5) . . . . ?
C6 C7 O2 Dy1 4.2(9) . . . . ?
C6 C8 N1 C9 176.0(4) . . . . ?
C6 C8 N1 Dy1 -5.1(7) . . . . ?
C7 C2 C3 C4 -0.4(10) . . . . ?
C7 C2 O1 C1 167.1(8) . . . . ?
C7 C6 C8 N1 4.1(8) . . . . ?
C8 C6 C7 C2 177.4(5) . . . . ?
C8 C6 C7 O2 -3.0(8) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C9 C10 O3 Dy1 28.7(5) . . . . ?
C9 C10 O3 Zn1 148.0(3) . . . . ?
C9 C10 O3 Zn2 -90.0(4) . . . . ?
C10 C9 C14 C13 -1.4(7) . . . . ?
C10 C9 N1 C8 161.4(4) . . . . ?
C10 C9 N1 Dy1 -17.6(5) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C11 C10 O3 Dy1 -152.6(4) . . . . ?
C11 C10 O3 Zn1 -33.3(5) . . . . ?
C11 C10 O3 Zn2 88.7(5) . . . . ?
C11 C12 C13 C14 -2.3(8) . . . . ?
C12 C13 C14 C9 2.6(8) . . . . ?
C14 C9 C10 C11 -0.1(7) . . . . ?
C14 C9 C10 O3 178.6(4) . . . . ?
C14 C9 N1 C8 -24.2(7) . . . . ?
C14 C9 N1 Dy1 156.8(4) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C16 C21 O5 Dy1 -16.0(5) . . . . ?
C16 C21 O5 Zn1 162.7(3) . . . . ?
C17 C16 C21 C20 -0.4(7) . . . . ?
C17 C16 C21 O5 -179.4(4) . . . . ?
C17 C16 O4 C15 -15.0(7) . . . . ?
C17 C16 O4 Dy1 -167.0(4) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C18 C19 C20 C22 176.6(5) . . . . ?
C19 C20 C21 C16 0.7(7) . . . . ?
C19 C20 C21 O5 179.7(4) . . . . ?
C19 C20 C22 N2 -171.3(5) . . . . ?
C20 C21 O5 Dy1 165.0(3) . . . . ?
C20 C21 O5 Zn1 -16.3(6) . . . . ?
C20 C22 N2 C23 178.9(4) . . . . ?
C20 C22 N2 Zn1 0.1(7) . . . . ?
C21 C16 C17 C18 -0.4(7) . . . . ?
C21 C16 O4 C15 168.2(4) . . . . ?
C21 C16 O4 Dy1 16.1(5) . . . . ?
C21 C20 C22 N2 5.5(8) . . . . ?
C22 C20 C21 C16 -176.1(4) . . . . ?
C22 C20 C21 O5 2.8(7) . . . . ?
C23 C24 C25 C26 2.0(6) . . . . ?
C23 C24 O6 Dy2 105.0(4) . . . . ?
C23 C24 O6 Zn1 -19.6(4) . . . . ?
C24 C23 C28 C27 0.4(7) . . . . ?
C24 C23 N2 C22 -160.6(4) . . . . ?
C24 C23 N2 Zn1 18.5(5) . . . . ?
C24 C25 C26 C27 -0.4(7) . . . . ?
C25 C24 O6 Dy2 -74.7(5) . . . . ?
C25 C24 O6 Zn1 160.8(3) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C26 C27 C28 C23 1.2(7) . . . . ?
C28 C23 C24 C25 -2.0(6) . . . . ?
C28 C23 C24 O6 178.3(4) . . . . ?
C28 C23 N2 C22 22.1(7) . . . . ?
C28 C23 N2 Zn1 -158.9(4) . . . . ?
C30 C31 C32 C33 1.9(9) . . . . ?
C30 C35 O11 Dy2 178.6(4) . . . . ?
C31 C30 C35 C34 -2.4(8) . . . . ?
C31 C30 C35 O11 178.7(5) . . . . ?
C31 C30 O10 C29 8.0(9) . . . . ?
C31 C32 C33 C34 -1.4(9) . . . . ?
C32 C33 C34 C35 -1.1(8) . . . . ?
C32 C33 C34 C36 177.8(5) . . . . ?
C33 C34 C35 C30 2.9(7) . . . . ?
C33 C34 C35 O11 -178.2(5) . . . . ?
C33 C34 C36 N3 176.0(5) . . . . ?
C34 C35 O11 Dy2 -0.3(8) . . . . ?
C34 C36 N3 C37 -177.7(4) . . . . ?
C34 C36 N3 Dy2 4.2(7) . . . . ?
C35 C30 C31 C32 0.0(9) . . . . ?
C35 C30 O10 C29 -170.6(6) . . . . ?
C35 C34 C36 N3 -5.0(8) . . . . ?
C36 C34 C35 C30 -176.0(5) . . . . ?
C36 C34 C35 O11 2.9(7) . . . . ?
C37 C38 C39 C40 -1.2(7) . . . . ?
C37 C38 O12 Dy2 -23.9(5) . . . . ?
C37 C38 O12 Zn1 94.0(4) . . . . ?
C37 C38 O12 Zn2 -143.4(3) . . . . ?
C38 C37 C42 C41 1.5(7) . . . . ?
C38 C37 N3 C36 -157.9(4) . . . . ?
C38 C37 N3 Dy2 20.5(5) . . . . ?
C38 C39 C40 C41 1.8(7) . . . . ?
C39 C38 O12 Dy2 156.0(3) . . . . ?
C39 C38 O12 Zn1 -86.1(4) . . . . ?
C39 C38 O12 Zn2 36.5(5) . . . . ?
C39 C40 C41 C42 -0.8(7) . . . . ?
C40 C41 C42 C37 -0.9(8) . . . . ?
C42 C37 C38 C39 -0.4(7) . . . . ?
C42 C37 C38 O12 179.5(4) . . . . ?
C42 C37 N3 C36 24.3(7) . . . . ?
C42 C37 N3 Dy2 -157.3(4) . . . . ?
C44 C45 C46 C47 0.4(7) . . . . ?
C44 C49 O8 Dy2 14.6(5) . . . . ?
C44 C49 O8 Zn2 -163.3(3) . . . . ?
C45 C44 C49 C48 1.4(7) . . . . ?
C45 C44 C49 O8 -179.1(4) . . . . ?
C45 C44 O7 C43 13.1(7) . . . . ?
C45 C44 O7 Dy2 166.6(4) . . . . ?
C45 C46 C47 C48 0.0(8) . . . . ?
C46 C47 C48 C49 0.3(7) . . . . ?
C46 C47 C48 C50 -176.8(5) . . . . ?
C47 C48 C49 C44 -1.0(7) . . . . ?
C47 C48 C49 O8 179.6(4) . . . . ?
C47 C48 C50 N4 172.8(5) . . . . ?
C48 C49 O8 Dy2 -165.9(3) . . . . ?
C48 C49 O8 Zn2 16.1(6) . . . . ?
C48 C50 N4 C51 -177.8(4) . . . . ?
C48 C50 N4 Zn2 -1.3(7) . . . . ?
C49 C44 C45 C46 -1.1(7) . . . . ?
C49 C44 O7 C43 -168.4(4) . . . . ?
C49 C44 O7 Dy2 -14.9(5) . . . . ?
C49 C48 C50 N4 -4.2(8) . . . . ?
C50 C48 C49 C44 176.0(4) . . . . ?
C50 C48 C49 O8 -3.5(7) . . . . ?
C51 C52 C53 C54 -1.2(7) . . . . ?
C51 C52 O9 Dy1 -106.4(4) . . . . ?
C51 C52 O9 Zn2 19.8(5) . . . . ?
C52 C51 C56 C55 0.1(7) . . . . ?
C52 C51 N4 C50 157.4(4) . . . . ?
C52 C51 N4 Zn2 -19.7(4) . . . . ?
C52 C53 C54 C55 -0.4(8) . . . . ?
C53 C52 O9 Dy1 73.4(5) . . . . ?
C53 C52 O9 Zn2 -160.3(4) . . . . ?
C53 C54 C55 C56 1.9(8) . . . . ?
C54 C55 C56 C51 -1.7(8) . . . . ?
C56 C51 C52 C53 1.3(7) . . . . ?
C56 C51 C52 O9 -178.9(4) . . . . ?
C56 C51 N4 C50 -24.1(7) . . . . ?
C56 C51 N4 Zn2 158.8(4) . . . . ?
C57 C58 C59 C60 -54.1(6) . . . . ?
C57 C58 C59 C64 128.8(5) . . . . ?
C57 C58 O15 C65 71.5(5) . . . . ?
C58 C57 O13 Dy1 174.4(3) . . . . ?
C58 C57 O14 Zn1 -179.0(3) . . . . ?
C58 C59 C60 C61 -175.5(5) . . . . ?
C58 C59 C64 C63 175.1(5) . . . . ?
C59 C58 O15 C65 -165.0(4) . . . . ?
C59 C60 C61 C62 0.6(9) . . . . ?
C60 C59 C64 C63 -2.0(7) . . . . ?
C60 C61 C62 C63 -2.4(9) . . . . ?
C61 C62 C63 C64 2.0(8) . . . . ?
C62 C63 C64 C59 0.2(8) . . . . ?
C64 C59 C60 C61 1.6(8) . . . . ?
C66 C67 C68 C69 -138.7(5) . . . . ?
C66 C67 C68 C73 45.7(7) . . . . ?
C66 C67 O18 C74 77.2(5) . . . . ?
C67 C66 O16 Dy2 -176.5(3) . . . . ?
C67 C66 O17 Zn2 175.4(3) . . . . ?
C67 C68 C69 C70 -172.8(5) . . . . ?
C67 C68 C73 C72 172.5(5) . . . . ?
C68 C67 O18 C74 -158.4(4) . . . . ?
C68 C69 C70 C71 -0.9(9) . . . . ?
C69 C68 C73 C72 -3.1(9) . . . . ?
C69 C70 C71 C72 -1.2(10) . . . . ?
C70 C71 C72 C73 1.2(10) . . . . ?
C71 C72 C73 C68 1.0(10) . . . . ?
C73 C68 C69 C70 3.0(8) . . . . ?
N1 C9 C10 C11 174.7(4) . . . . ?
N1 C9 C10 O3 -6.6(6) . . . . ?
N1 C9 C14 C13 -175.7(5) . . . . ?
N2 C23 C24 C25 -179.5(4) . . . . ?
N2 C23 C24 O6 0.8(6) . . . . ?
N2 C23 C28 C27 177.7(4) . . . . ?
N3 C37 C38 C39 -178.4(4) . . . . ?
N3 C37 C38 O12 1.5(6) . . . . ?
N3 C37 C42 C41 179.2(4) . . . . ?
N4 C51 C52 C53 179.9(4) . . . . ?
N4 C51 C52 O9 -0.3(6) . . . . ?
N4 C51 C56 C55 -178.3(4) . . . . ?
N5 C75 O19 Dy1 -133.9(5) . . . . ?
N6 C78 O20 Dy2 164.9(4) . . . . ?
O1 C2 C3 C4 177.8(7) . . . . ?
O1 C2 C7 C6 -176.2(6) . . . . ?
O1 C2 C7 O2 4.2(9) . . . . ?
O3 C10 C11 C12 -178.3(4) . . . . ?
O4 C16 C17 C18 -176.9(4) . . . . ?
O4 C16 C21 C20 176.6(4) . . . . ?
O4 C16 C21 O5 -2.5(6) . . . . ?
O6 C24 C25 C26 -178.3(4) . . . . ?
O7 C44 C45 C46 177.2(4) . . . . ?
O7 C44 C49 C48 -177.1(4) . . . . ?
O7 C44 C49 O8 2.3(6) . . . . ?
O9 C52 C53 C54 179.0(4) . . . . ?
O10 C30 C31 C32 -178.5(5) . . . . ?
O10 C30 C35 C34 176.3(5) . . . . ?
O10 C30 C35 O11 -2.7(7) . . . . ?
O12 C38 C39 C40 178.9(4) . . . . ?
O13 C57 C58 C59 -91.4(5) . . . . ?
O13 C57 C58 O15 30.4(6) . . . . ?
O13 C57 O14 Zn1 -1.0(7) . . . . ?
O14 C57 C58 C59 86.9(5) . . . . ?
O14 C57 C58 O15 -151.4(4) . . . . ?
O14 C57 O13 Dy1 -3.6(8) . . . . ?
O15 C58 C59 C60 -178.0(5) . . . . ?
O15 C58 C59 C64 4.9(6) . . . . ?
O16 C66 C67 C68 94.9(5) . . . . ?
O16 C66 C67 O18 -144.3(4) . . . . ?
O16 C66 O17 Zn2 -3.3(6) . . . . ?
O17 C66 C67 C68 -84.0(5) . . . . ?
O17 C66 C67 O18 36.8(6) . . . . ?
O17 C66 O16 Dy2 2.3(8) . . . . ?
O18 C67 C68 C69 96.8(5) . . . . ?
O18 C67 C68 C73 -78.8(6) . . . . ?
O19 C75 N5 C76 176.9(5) . . . . ?
O19 C75 N5 C77 2.9(8) . . . . ?
O20 C78 N6 C79 2.8(8) . . . . ?
O20 C78 N6 C80 178.7(5) . . . . ?
O21 C81 N7 C82 179(3) . . . . ?
O21 C81 N7 C83 3(4) . . . . ?
O22 C84 N8 C85 -169(2) . . . . ?
O22 C84 N8 C86 9(3) . . . . ?
