#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:22:38 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302638 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719265.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_7719265
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             2025-06-04
_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                 105.6000(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.90010(11)
_cell_length_b                   16.81720(12)
_cell_length_c                   20.47270(16)
_cell_measurement_reflns_used    32757
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      75.3040
_cell_measurement_theta_min      3.4400
_cell_volume                     4277.81(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.114a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.114a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.114a (Rigaku OD, 2024)'
_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      170.00(10)
_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 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  29.00   0.50    0.14    --  -46.49  19.00-120.00   78
  2  ω    -23.00  14.00   0.50    0.14    --  -46.49  19.00 -30.00   74
  3  ω    -23.00  29.00   0.50    0.14    --  -46.49  19.00 120.00  104
  4  ω     -9.00  16.00   0.50    0.14    --  -46.49  19.00 150.00   50
  5  ω     65.00  91.00   0.50    0.60    --  103.82 -95.00  90.00   52
  6  ω     34.00 111.00   0.50    0.60    --  103.82-125.00 150.00  154
  7  ω     75.00 102.00   0.50    0.14    --   46.49-151.00-121.00   54
  8  ω     82.00 112.00   0.50    0.60    --  103.82-125.00-180.00   60
  9  ω     45.00  73.00   0.50    0.60    --  103.82-125.00-180.00   56
 10  ω     35.00  96.00   0.50    0.60    --  103.82-125.00-120.00  122
 11  ω     87.00 130.00   0.50    0.60    --  103.82-151.00-121.00   86
 12  ω     34.00 101.00   0.50    0.60    --  103.82-125.00 -60.00  134
 13  ω     18.00  91.00   0.50    0.14    --   46.49-123.00  40.00  146
 14  ω     34.00 112.00   0.50    0.60    --  103.82-125.00  30.00  156
 15  ω     54.00 110.00   0.50    0.60    --  103.82-123.00  40.00  112
 16  ω     35.00  89.00   0.50    0.60    --  103.82 -95.00  60.00  108
 17  ω     33.00  59.00   0.50    0.60    --  103.82 -77.00  30.00   52
 18  ω     32.00  64.00   0.50    0.60    --  103.82 -61.00  90.00   64
 19  ω     39.00  64.00   0.50    0.60    --  103.82 -61.00-150.00   50
 20  ω     42.00  75.00   0.50    0.60    --  103.82 -61.00-180.00   66
 21  ω     90.00 126.00   0.50    0.60    --  103.82  15.00-120.00   72
 22  ω    134.00 178.00   0.50    0.60    --  103.82  15.00-120.00   88
 23  ω     62.00 126.00   0.50    0.60    --  103.82 151.00 -77.00  128
 24  ω     64.00 115.00   0.50    0.14    --   46.49 151.00 -77.00  102
 25  ω     85.00 111.00   0.50    0.60    --  103.82 123.00 121.00   52
 26  ω     24.00 116.00   0.50    0.14    --   46.49  77.00 120.00  184
 27  ω   -103.00 -70.00   0.50    0.14    --  -46.49 151.00 -77.00   66
 28  ω    -89.00 -63.00   0.50    0.60    -- -103.82 125.00-150.00   52
 29  ω   -129.00 -41.00   0.50    0.60    -- -103.82 151.00 -77.00  176
 30  ω   -108.00 -75.00   0.50    0.60    -- -103.82 109.00-101.94   66
 31  ω    -60.00 -35.00   0.50    0.60    -- -103.82 109.00-101.94   50
 32  ω    -95.00 -46.00   0.50    0.60    -- -103.82 125.00  30.00   98
 33  ω    -76.00 -51.00   0.50    0.14    --  -46.49 123.00 121.00   50
 34  ω    -96.00 -71.00   0.50    0.60    -- -103.82 123.00 121.00   50
 35  ω    -66.00 -33.00   0.50    0.60    -- -103.82  61.00 120.00   66
 36  ω    -66.00 -31.00   0.50    0.60    -- -103.82  61.00  90.00   70
 37  ω    -68.00 -35.00   0.50    0.60    -- -103.82  61.00  60.00   66
 38  ω    -95.00 -70.00   0.50    0.60    -- -103.82  77.00   0.00   50
 39  ω   -101.00 -32.00   0.50    0.60    -- -103.82  77.00 -30.00  138
 40  ω   -146.00 -93.00   0.50    0.60    -- -103.82 -15.00 -90.00  106
 41  ω   -116.00 -32.00   0.50    0.14    --  -46.49 -57.00-180.00  168
 42  ω   -122.00 -97.00   0.50    0.60    -- -103.82 -62.00 -41.54   50
 43  ω   -164.00-139.00   0.50    0.60    -- -103.82 -62.00 -41.54   50
 44  ω   -174.00-122.00   0.50    0.60    -- -103.82 -57.00  72.11  104
 45  ω   -117.00 -91.00   0.50    0.60    -- -103.82 -30.00 120.00   52
 46  ω   -170.00 -88.00   0.50    0.60    -- -103.82 -63.00 158.06  164
 47  ω   -173.00-140.00   0.50    0.60    -- -103.82 -30.00 120.00   66
 48  ω   -171.00-104.00   0.50    0.60    -- -103.82 -15.00 -60.00  134
 49  ω   -167.00 -75.00   0.50    0.60    -- -103.82-123.00  40.00  184
 50  ω   -112.00 -58.00   0.50    0.14    --  -46.49-151.00-121.00  108
 51  ω   -134.00-109.00   0.50    0.60    -- -103.82-151.00-121.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1132918000
_diffrn_orient_matrix_UB_12      0.0146820000
_diffrn_orient_matrix_UB_13      0.0088539000
_diffrn_orient_matrix_UB_21      0.0137328000
_diffrn_orient_matrix_UB_22      0.0900099000
_diffrn_orient_matrix_UB_23      -0.0091662000
_diffrn_orient_matrix_UB_31      -0.0484074000
_diffrn_orient_matrix_UB_32      -0.0090601000
_diffrn_orient_matrix_UB_33      -0.0770434000
_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  0.0546
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67781
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.825
_diffrn_reflns_theta_min         3.454
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.114a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       cube
_exptl_crystal_F_000             2060
_exptl_crystal_preparation       'Magnetic properties'
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 6099 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0055(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         17009
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0353
_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)+(0.0520P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                15198
_reflns_number_total             17009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01609f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7719264--7719265.cif.'
_cod_database_code               7719265
_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 99.99
_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(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(O21)
\\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
4.a Riding coordinates:
 C82(H82A,H82B,H82C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C)
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), C83(H83A,H83B,H83C)
;
_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 1.625
_oxdiff_exptl_absorpt_empirical_full_min 0.613
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 0.9341(13) 0.8891(9) 0.9060(13) 0.159(10) Uani 1 1 d . . . . .
H1A H 0.971443 0.903336 0.952817 0.238 Uiso 1 1 calc R U . . .
H1B H 0.882451 0.930916 0.885967 0.238 Uiso 1 1 calc R U . . .
H1C H 0.986726 0.883379 0.879541 0.238 Uiso 1 1 calc R U . . .
C2 C 0.9393(7) 0.7485(6) 0.9141(5) 0.058(2) Uani 1 1 d . . . . .
C3 C 1.0496(8) 0.7472(7) 0.9318(5) 0.066(3) Uani 1 1 d . . . . .
H3 H 1.088163 0.795923 0.940620 0.079 Uiso 1 1 calc R U . . .
C4 C 1.1061(8) 0.6760(7) 0.9372(5) 0.062(3) Uani 1 1 d . . . . .
H4 H 1.182507 0.675903 0.950494 0.075 Uiso 1 1 calc R U . . .
C5 C 1.0500(6) 0.6059(7) 0.9230(4) 0.052(2) Uani 1 1 d . . . . .
H5 H 1.088111 0.557244 0.924661 0.062 Uiso 1 1 calc R U . . .
C6 C 0.9362(5) 0.6053(6) 0.9059(3) 0.0424(17) Uani 1 1 d . . . . .
C7 C 0.8786(7) 0.6760(5) 0.9016(4) 0.0425(18) Uani 1 1 d . . . . .
C8 C 0.8833(7) 0.5282(5) 0.8911(4) 0.0415(17) Uani 1 1 d . . . . .
H8 H 0.929114 0.483943 0.891191 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7474(6) 0.4326(5) 0.8697(3) 0.0342(15) Uani 1 1 d . . . . .
C10 C 0.6384(5) 0.4188(4) 0.8358(3) 0.0291(14) Uani 1 1 d . . . . .
C11 C 0.5980(6) 0.3421(5) 0.8311(3) 0.0375(16) Uani 1 1 d . . . . .
H11 H 0.524219 0.333072 0.808932 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6636(7) 0.2780(5) 0.8584(4) 0.0441(18) Uani 1 1 d . . . . .
H12 H 0.635020 0.225642 0.853883 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7692(7) 0.2905(5) 0.8916(4) 0.0470(19) Uani 1 1 d . . . . .
H13 H 0.813736 0.246645 0.910287 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8127(6) 0.3676(5) 0.8984(4) 0.0441(19) Uani 1 1 d . . . . .
H14 H 0.885975 0.375818 0.922207 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5946(7) 0.8137(5) 0.8361(5) 0.047(2) Uani 1 1 d . . . . .
H15A H 0.573214 0.842413 0.872081 0.071 Uiso 1 1 calc R U . . .
H15B H 0.577751 0.846085 0.794787 0.071 Uiso 1 1 calc R U . . .
H15C H 0.672181 0.803179 0.850586 0.071 Uiso 1 1 calc R U . . .
C16 C 0.4279(6) 0.7421(5) 0.8163(3) 0.0367(16) Uani 1 1 d . . . . .
C17 C 0.3667(7) 0.8105(5) 0.8087(4) 0.0395(17) Uani 1 1 d . . . . .
H17 H 0.400008 0.861028 0.809908 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2567(7) 0.8050(5) 0.7994(4) 0.049(2) Uani 1 1 d . . . . .
H18 H 0.214208 0.851991 0.793701 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2081(7) 0.7312(5) 0.7983(4) 0.0434(18) Uani 1 1 d . . . . .
H19 H 0.132776 0.728104 0.792969 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2697(6) 0.6602(5) 0.8049(3) 0.0359(15) Uani 1 1 d . . . . .
C21 C 0.3809(6) 0.6672(4) 0.8147(3) 0.0303(14) Uani 1 1 d . . . . .
C22 C 0.2112(6) 0.5865(5) 0.7987(4) 0.0382(17) Uani 1 1 d . . . . .
H22 H 0.136700 0.589518 0.796150 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1911(6) 0.4457(5) 0.7896(3) 0.0351(15) Uani 1 1 d . . . . .
C24 C 0.2380(5) 0.3786(5) 0.7660(3) 0.0329(15) Uani 1 1 d . . . . .
C25 C 0.1820(6) 0.3069(5) 0.7591(3) 0.0364(16) Uani 1 1 d . . . . .
H25 H 0.210921 0.261836 0.742138 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0857(6) 0.2992(5) 0.7760(4) 0.0446(18) Uani 1 1 d . . . . .
H26 H 0.049803 0.249366 0.771227 0.053 Uiso 1 1 calc R U . . .
C27 C 0.0416(7) 0.3647(6) 0.7999(4) 0.049(2) Uani 1 1 d . . . . .
H27 H -0.024230 0.359567 0.812007 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0935(6) 0.4372(5) 0.8062(4) 0.0442(18) Uani 1 1 d . . . . .
H28 H 0.062336 0.481907 0.822037 0.053 Uiso 1 1 calc R U . . .
C29 C 0.0435(12) 0.1099(9) 0.6059(8) 0.107(5) Uani 1 1 d . . . . .
H29A H 0.005678 0.112011 0.641491 0.160 Uiso 1 1 calc R U . . .
H29B H 0.096795 0.066991 0.615884 0.160 Uiso 1 1 calc R U . . .
H29C H -0.008429 0.099987 0.562032 0.160 Uiso 1 1 calc R U . . .
C30 C 0.0361(7) 0.2514(6) 0.5921(4) 0.051(2) Uani 1 1 d . . . . .
C31 C -0.0740(8) 0.2541(7) 0.5742(5) 0.060(3) Uani 1 1 d . . . . .
H31 H -0.113465 0.205735 0.568304 0.071 Uiso 1 1 calc R U . . .
C32 C -0.1299(8) 0.3260(8) 0.5644(5) 0.065(3) Uani 1 1 d . . . . .
H32 H -0.206323 0.326719 0.551327 0.078 Uiso 1 1 calc R U . . .
C33 C -0.0729(6) 0.3952(7) 0.5739(4) 0.055(2) Uani 1 1 d . . . . .
H33 H -0.110383 0.444399 0.567673 0.066 Uiso 1 1 calc R U . . .
C34 C 0.0430(5) 0.3953(6) 0.5931(3) 0.0424(18) Uani 1 1 d . . . . .
C35 C 0.0985(7) 0.3227(6) 0.6003(4) 0.0430(19) Uani 1 1 d . . . . .
C36 C 0.0958(6) 0.4718(5) 0.6044(4) 0.0421(18) Uani 1 1 d . . . . .
H36 H 0.049997 0.516704 0.601244 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2336(5) 0.5666(5) 0.6249(3) 0.0338(15) Uani 1 1 d . . . . .
C38 C 0.3407(5) 0.5799(4) 0.6626(3) 0.0281(14) Uani 1 1 d . . . . .
C39 C 0.3810(6) 0.6563(4) 0.6696(3) 0.0332(15) Uani 1 1 d . . . . .
H39 H 0.453642 0.665273 0.694269 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3162(6) 0.7204(5) 0.6409(4) 0.0388(16) Uani 1 1 d . . . . .
H40 H 0.344168 0.773011 0.646692 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2115(7) 0.7071(5) 0.6040(4) 0.0444(19) Uani 1 1 d . . . . .
H41 H 0.167337 0.750692 0.584219 0.053 Uiso 1 1 calc R U . . .
C42 C 0.1704(6) 0.6314(5) 0.5956(4) 0.0426(18) Uani 1 1 d . . . . .
H42 H 0.098237 0.623059 0.569623 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3871(7) 0.1830(5) 0.6637(5) 0.050(2) Uani 1 1 d . . . . .
H43A H 0.405713 0.156425 0.625842 0.075 Uiso 1 1 calc R U . . .
H43B H 0.309363 0.192678 0.651992 0.075 Uiso 1 1 calc R U . . .
H43C H 0.407938 0.149223 0.704152 0.075 Uiso 1 1 calc R U . . .
C44 C 0.5530(6) 0.2558(4) 0.6842(3) 0.0298(14) Uani 1 1 d . . . . .
C45 C 0.6156(6) 0.1881(5) 0.6916(4) 0.0385(16) Uani 1 1 d . . . . .
H45 H 0.583069 0.137264 0.690223 0.046 Uiso 1 1 calc R U . . .
C46 C 0.7260(7) 0.1942(5) 0.7010(4) 0.0443(18) Uani 1 1 d . . . . .
H46 H 0.769418 0.147744 0.706357 0.053 Uiso 1 1 calc R U . . .
C47 C 0.7719(6) 0.2687(5) 0.7023(4) 0.0436(18) Uani 1 1 d . . . . .
H47 H 0.847450 0.273044 0.709117 0.052 Uiso 1 1 calc R U . . .
C48 C 0.7088(5) 0.3383(4) 0.6939(3) 0.0334(15) Uani 1 1 d . . . . .
C49 C 0.5984(6) 0.3332(4) 0.6845(3) 0.0309(14) Uani 1 1 d . . . . .
C50 C 0.7670(6) 0.4150(5) 0.6995(3) 0.0370(16) Uani 1 1 d . . . . .
H50 H 0.841738 0.412982 0.702553 0.044 Uiso 1 1 calc R U . . .
C51 C 0.7870(6) 0.5544(5) 0.7087(3) 0.0345(15) Uani 1 1 d . . . . .
C52 C 0.7400(5) 0.6205(4) 0.7326(3) 0.0318(14) Uani 1 1 d . . . . .
C53 C 0.7962(6) 0.6927(5) 0.7419(4) 0.0396(16) Uani 1 1 d . . . . .
H53 H 0.767267 0.737395 0.759208 0.048 Uiso 1 1 calc R U . . .
C54 C 0.8946(6) 0.6996(5) 0.7259(4) 0.0460(19) Uani 1 1 d . . . . .
H54 H 0.931964 0.748865 0.732437 0.055 Uiso 1 1 calc R U . . .
C55 C 0.9385(6) 0.6341(5) 0.7001(4) 0.0479(19) Uani 1 1 d . . . . .
H55 H 1.004485 0.639106 0.688251 0.057 Uiso 1 1 calc R U . . .
C56 C 0.8846(6) 0.5625(5) 0.6923(4) 0.0420(17) Uani 1 1 d . . . . .
H56 H 0.914511 0.517849 0.675443 0.050 Uiso 1 1 calc R U . . .
C57 C 0.5211(6) 0.4727(4) 0.9481(3) 0.0348(15) Uani 1 1 d . . . . .
C58 C 0.5256(7) 0.4368(5) 1.0185(3) 0.0417(17) Uani 1 1 d . . . . .
H58 H 0.495443 0.381683 1.011539 0.050 Uiso 1 1 calc R U . . .
C59 C 0.4601(7) 0.4841(5) 1.0555(3) 0.0393(16) Uani 1 1 d . . . . .
C60 C 0.3520(7) 0.5008(6) 1.0260(4) 0.054(2) Uani 1 1 d . . . . .
H60 H 0.319918 0.485795 0.980333 0.065 Uiso 1 1 calc R U . . .
C61 C 0.2908(9) 0.5388(7) 1.0621(5) 0.068(3) Uani 1 1 d . . . . .
H61 H 0.216940 0.549053 1.041018 0.081 Uiso 1 1 calc R U . . .
C62 C 0.3345(9) 0.5623(6) 1.1283(5) 0.060(2) Uani 1 1 d . . . . .
H62 H 0.291313 0.587579 1.153183 0.072 Uiso 1 1 calc R U . . .
C63 C 0.4415(10) 0.5484(6) 1.1574(5) 0.060(3) Uani 1 1 d . . . . .
H63 H 0.473128 0.565250 1.202657 0.072 Uiso 1 1 calc R U . . .
C64 C 0.5051(7) 0.5095(5) 1.1215(4) 0.0456(18) Uani 1 1 d . . . . .
H64 H 0.579324 0.500630 1.142423 0.055 Uiso 1 1 calc R U . . .
C65 C 0.6910(10) 0.3715(8) 1.0366(5) 0.084(4) Uani 1 1 d . . . . .
H65A H 0.767922 0.378103 1.058815 0.127 Uiso 1 1 calc R U . . .
H65B H 0.678618 0.375976 0.987381 0.127 Uiso 1 1 calc R U . . .
H65C H 0.667389 0.319063 1.047754 0.127 Uiso 1 1 calc R U . . .
C66 C 0.4547(6) 0.5232(4) 0.5490(3) 0.0340(15) Uani 1 1 d . . . . .
C67 C 0.4399(7) 0.5535(5) 0.4757(3) 0.0395(17) Uani 1 1 d . . . . .
H67 H 0.363177 0.544608 0.449885 0.047 Uiso 1 1 calc R U . . .
C68 C 0.5115(8) 0.5088(5) 0.4395(4) 0.0452(19) Uani 1 1 d . . . . .
C69 C 0.4700(10) 0.4875(6) 0.3717(4) 0.061(3) Uani 1 1 d . . . . .
H69 H 0.395721 0.494958 0.349879 0.073 Uiso 1 1 calc R U . . .
C70 C 0.5380(13) 0.4554(7) 0.3360(5) 0.073(4) Uani 1 1 d . . . . .
H70 H 0.509078 0.440441 0.289973 0.087 Uiso 1 1 calc R U . . .
C71 C 0.6443(12) 0.4449(7) 0.3654(6) 0.076(4) Uani 1 1 d . . . . .
H71 H 0.689633 0.424511 0.339632 0.091 Uiso 1 1 calc R U . . .
C72 C 0.6865(11) 0.4639(7) 0.4327(6) 0.073(3) Uani 1 1 d . . . . .
H72 H 0.760777 0.455739 0.453965 0.087 Uiso 1 1 calc R U . . .
C73 C 0.6186(9) 0.4955(6) 0.4696(4) 0.059(2) Uani 1 1 d . . . . .
H73 H 0.647437 0.507815 0.516234 0.070 Uiso 1 1 calc R U . . .
C74 C 0.3769(8) 0.6833(6) 0.4797(4) 0.058(2) Uani 1 1 d . . . . .
H74A H 0.365857 0.674534 0.524703 0.086 Uiso 1 1 calc R U . . .
H74B H 0.311160 0.669136 0.444803 0.086 Uiso 1 1 calc R U . . .
H74C H 0.394009 0.739345 0.474846 0.086 Uiso 1 1 calc R U . . .
C75 C 0.5856(8) 0.6842(5) 1.0062(4) 0.049(2) Uani 1 1 d . . . . .
H75 H 0.533218 0.646717 1.011344 0.059 Uiso 1 1 calc R U . . .
C76 C 0.6056(12) 0.7212(9) 1.1228(6) 0.093(5) Uani 1 1 d . . . . .
H76A H 0.665322 0.694689 1.155428 0.139 Uiso 1 1 calc R U . . .
H76B H 0.540002 0.689354 1.116682 0.139 Uiso 1 1 calc R U . . .
H76C H 0.594228 0.773935 1.140019 0.139 Uiso 1 1 calc R U . . .
C77 C 0.7132(9) 0.7861(7) 1.0547(5) 0.065(3) Uani 1 1 d . . . . .
H77A H 0.713955 0.792823 1.007337 0.098 Uiso 1 1 calc R U . . .
H77B H 0.783521 0.766622 1.081292 0.098 Uiso 1 1 calc R U . . .
H77C H 0.697818 0.837249 1.073033 0.098 Uiso 1 1 calc R U . . .
C78 C 0.3969(7) 0.3121(5) 0.4963(4) 0.0465(19) Uani 1 1 d . . . . .
H78 H 0.447864 0.352429 0.495169 0.056 Uiso 1 1 calc R U . . .
C79 C 0.2960(8) 0.1971(6) 0.4452(4) 0.058(2) Uani 1 1 d . . . . .
H79A H 0.227461 0.207803 0.411643 0.087 Uiso 1 1 calc R U . . .
H79B H 0.283958 0.192284 0.490298 0.087 Uiso 1 1 calc R U . . .
H79C H 0.326568 0.147356 0.433646 0.087 Uiso 1 1 calc R U . . .
C80 C 0.4182(10) 0.2659(7) 0.3894(5) 0.071(3) Uani 1 1 d . . . . .
H80A H 0.473817 0.307225 0.398319 0.106 Uiso 1 1 calc R U . . .
H80B H 0.362684 0.278718 0.347659 0.106 Uiso 1 1 calc R U . . .
H80C H 0.450732 0.214436 0.384182 0.106 Uiso 1 1 calc R U . . .
Dy1 Dy 0.62887(3) 0.60700(2) 0.86085(2) 0.03089(10) Uani 1 1 d . . . . .
Dy2 Dy 0.34880(3) 0.38987(2) 0.63820(2) 0.02843(10) Uani 1 1 d . . . . .
N1 N 0.7819(5) 0.5130(4) 0.8781(3) 0.0335(13) Uani 1 1 d . . . . .
N2 N 0.2516(5) 0.5164(4) 0.7963(3) 0.0342(13) Uani 1 1 d . . . . .
N3 N 0.1980(5) 0.4866(4) 0.6182(3) 0.0340(13) Uani 1 1 d . . . . .
N4 N 0.7248(4) 0.4838(4) 0.7005(3) 0.0315(12) Uani 1 1 d . . . . .
N5 N 0.6310(6) 0.7293(5) 1.0586(4) 0.0507(17) Uani 1 1 d . . . . .
N6 N 0.3703(6) 0.2620(4) 0.4453(3) 0.0462(16) Uani 1 1 d . . . . .
O1 O 0.8782(6) 0.8154(4) 0.9054(5) 0.084(3) Uani 1 1 d . . . . .
O2 O 0.7752(4) 0.6793(4) 0.8871(3) 0.0477(14) Uani 1 1 d . . . . .
O3 O 0.5752(3) 0.4817(3) 0.8072(2) 0.0276(9) Uani 1 1 d . . . . .
O4 O 0.5373(4) 0.7399(3) 0.8228(2) 0.0358(11) Uani 1 1 d . . . . .
O5 O 0.4473(3) 0.6051(3) 0.8221(2) 0.0289(9) Uani 1 1 d . . . . .
O6 O 0.3330(3) 0.3860(3) 0.75155(19) 0.0300(9) Uani 1 1 d . . . . .
O7 O 0.4431(4) 0.2573(3) 0.6773(2) 0.0353(11) Uani 1 1 d . . . . .
O8 O 0.5315(3) 0.3936(3) 0.6763(2) 0.0298(9) Uani 1 1 d . . . . .
O9 O 0.6453(3) 0.6129(3) 0.7476(2) 0.0291(9) Uani 1 1 d . . . . .
O10 O 0.0960(6) 0.1832(4) 0.6036(4) 0.0670(19) Uani 1 1 d . . . . .
O11 O 0.2013(4) 0.3181(3) 0.6159(3) 0.0406(12) Uani 1 1 d . . . . .
O12 O 0.4035(3) 0.5163(3) 0.6916(2) 0.0260(9) Uani 1 1 d . . . . .
O13 O 0.5913(4) 0.5219(3) 0.9443(2) 0.0365(11) Uani 1 1 d . . . . .
O14 O 0.4424(4) 0.4490(3) 0.9005(2) 0.0375(11) Uani 1 1 d . . . . .
O15 O 0.6313(5) 0.4320(4) 1.0599(2) 0.0578(16) Uani 1 1 d . . . . .
O16 O 0.3880(4) 0.4714(3) 0.5553(2) 0.0336(10) Uani 1 1 d . . . . .
O17 O 0.5300(4) 0.5522(3) 0.5949(2) 0.0340(10) Uani 1 1 d . . . . .
O18 O 0.4631(4) 0.6352(3) 0.4722(2) 0.0430(12) Uani 1 1 d . . . . .
O19 O 0.6059(7) 0.6870(4) 0.9517(3) 0.0642(19) Uani 1 1 d . . . . .
O20 O 0.3592(6) 0.3096(4) 0.5459(3) 0.0520(15) Uani 1 1 d . . . . .
Zn1 Zn 0.41017(7) 0.48708(5) 0.79999(4) 0.02772(19) Uani 1 1 d . . . . .
Zn2 Zn 0.56693(7) 0.51251(5) 0.69608(4) 0.02719(19) Uani 1 1 d . . . . .
C81 C 0.961(3) 0.562(2) 1.1871(11) 0.266(16) Uani 1 1 d D U . . .
H81 H 1.031603 0.565240 1.216689 0.320 Uiso 1 1 calc R U . . .
C82 C 0.999(2) 0.6377(16) 1.1054(14) 0.190(11) Uani 1 1 d D U . . .
H82A H 1.001652 0.686853 1.131536 0.285 Uiso 1 1 d R U . . .
H82B H 1.065462 0.607253 1.124056 0.285 Uiso 1 1 d R U . . .
H82C H 0.993252 0.650893 1.057916 0.285 Uiso 1 1 d R U . . .
C83 C 0.8354(16) 0.5691(11) 1.0631(8) 0.147(9) Uani 1 1 d D . . . .
H83A H 0.770129 0.554273 1.075982 0.221 Uiso 1 1 calc R U . . .
H83B H 0.856509 0.525393 1.037710 0.221 Uiso 1 1 calc R U . . .
H83C H 0.821342 0.616869 1.034656 0.221 Uiso 1 1 calc R U . . .
N7 N 0.9206(11) 0.5848(8) 1.1230(5) 0.108(4) Uani 1 1 d D . . . .
O21 O 0.874(3) 0.533(3) 1.196(2) 0.42(2) Uani 1 1 d D U . . .
C84 C 0.081(5) 0.445(5) 0.3195(17) 0.65(3) Uani 1 1 d D U . . .
H84 H 0.028065 0.437604 0.277500 0.786 Uiso 1 1 calc R U . . .
C85 C -0.022(2) 0.370(2) 0.372(2) 0.37(3) Uani 1 1 d D . . . .
H85A H -0.082223 0.407043 0.357720 0.552 Uiso 1 1 d R U . . .
H85B H -0.029183 0.327334 0.338670 0.552 Uiso 1 1 d R U . . .
H85C H -0.022663 0.346644 0.416210 0.552 Uiso 1 1 d R U . . .
C86 C 0.1544(19) 0.419(2) 0.4400(9) 0.25(2) Uani 1 1 d D . . . .
H86A H 0.222716 0.397373 0.435755 0.376 Uiso 1 1 d R U . . .
H86B H 0.163916 0.475303 0.452975 0.376 Uiso 1 1 d R U . . .
H86C H 0.131226 0.389543 0.474895 0.376 Uiso 1 1 d R U . . .
N8 N 0.0754(9) 0.4121(8) 0.3777(5) 0.093(3) Uani 1 1 d D . . . .
O22 O 0.164(2) 0.4869(18) 0.3265(13) 0.268(11) Uani 1 1 d D U . . .
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 120.8(10) . . ?
O1 C2 C3 124.9(9) . . ?
O1 C2 C7 114.3(8) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(9) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(10) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C8 117.0(9) . . ?
C7 C6 C5 120.7(8) . . ?
C7 C6 C8 122.3(7) . . ?
C6 C7 C2 117.3(8) . . ?
O2 C7 C2 119.0(8) . . ?
O2 C7 C6 123.7(7) . . ?
C6 C8 H8 116.2 . . ?
N1 C8 C6 127.7(8) . . ?
N1 C8 H8 116.2 . . ?
C10 C9 N1 117.0(6) . . ?
C14 C9 C10 118.9(7) . . ?
C14 C9 N1 123.8(7) . . ?
C11 C10 C9 119.5(6) . . ?
O3 C10 C9 119.0(6) . . ?
O3 C10 C11 121.4(6) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(7) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(8) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(8) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
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 121.2(7) . . ?
C17 C16 O4 124.9(7) . . ?
O4 C16 C21 113.8(6) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(8) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(8) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(8) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C22 116.7(7) . . ?
C21 C20 C19 118.0(7) . . ?
C21 C20 C22 125.3(7) . . ?
C16 C21 C20 120.1(7) . . ?
O5 C21 C16 116.3(7) . . ?
O5 C21 C20 123.6(7) . . ?
C20 C22 H22 117.2 . . ?
N2 C22 C20 125.5(7) . . ?
N2 C22 H22 117.2 . . ?
C28 C23 C24 119.5(7) . . ?
C28 C23 N2 125.1(7) . . ?
N2 C23 C24 115.3(6) . . ?
C25 C24 C23 117.7(7) . . ?
O6 C24 C23 119.8(7) . . ?
O6 C24 C25 122.5(7) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.1(8) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(8) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(8) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 121.0(8) . . ?
C27 C28 H28 119.5 . . ?
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 120.9(10) . . ?
O10 C30 C31 124.9(9) . . ?
O10 C30 C35 114.2(8) . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(9) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(9) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(10) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C36 117.1(9) . . ?
C35 C34 C33 119.3(9) . . ?
C35 C34 C36 123.6(6) . . ?
C34 C35 C30 117.6(8) . . ?
O11 C35 C30 119.4(8) . . ?
O11 C35 C34 122.9(7) . . ?
C34 C36 H36 116.0 . . ?
N3 C36 C34 127.9(8) . . ?
N3 C36 H36 116.0 . . ?
C38 C37 N3 116.6(6) . . ?
C42 C37 C38 119.1(7) . . ?
C42 C37 N3 124.3(6) . . ?
C39 C38 C37 119.4(6) . . ?
O12 C38 C37 119.4(6) . . ?
O12 C38 C39 121.2(6) . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(7) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(8) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(7) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.6(7) . . ?
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 121.6(7) . . ?
C45 C44 O7 125.3(7) . . ?
O7 C44 C49 113.1(6) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(7) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.1(7) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(7) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C50 116.8(7) . . ?
C49 C48 C47 120.1(7) . . ?
C49 C48 C50 123.0(6) . . ?
C48 C49 C44 117.6(6) . . ?
O8 C49 C44 116.7(6) . . ?
O8 C49 C48 125.7(7) . . ?
C48 C50 H50 117.3 . . ?
N4 C50 C48 125.4(7) . . ?
N4 C50 H50 117.3 . . ?
C52 C51 N4 114.6(6) . . ?
C56 C51 C52 120.3(7) . . ?
C56 C51 N4 125.0(7) . . ?
C53 C52 C51 118.2(7) . . ?
O9 C52 C51 120.2(6) . . ?
O9 C52 C53 121.5(7) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(8) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(8) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.4 . . ?
C56 C55 C54 119.2(7) . . ?
C56 C55 H55 120.4 . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.1(8) . . ?
C55 C56 H56 119.4 . . ?
O13 C57 C58 118.0(6) . . ?
O13 C57 O14 127.5(6) . . ?
O14 C57 C58 114.5(7) . . ?
C57 C58 H58 108.2 . . ?
C59 C58 C57 112.1(6) . . ?
C59 C58 H58 108.2 . . ?
O15 C58 C57 111.8(7) . . ?
O15 C58 H58 108.2 . . ?
O15 C58 C59 108.2(6) . . ?
C60 C59 C58 121.5(7) . . ?
C64 C59 C58 120.6(7) . . ?
C64 C59 C60 117.8(8) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(8) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.3(10) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 120.8 . . ?
C63 C62 C61 118.5(9) . . ?
C63 C62 H62 120.8 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 121.1(8) . . ?
C64 C63 H63 119.5 . . ?
C59 C64 C63 120.3(9) . . ?
C59 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
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 114.8(6) . . ?
O17 C66 C67 117.9(7) . . ?
O17 C66 O16 127.4(6) . . ?
C66 C67 H67 108.1 . . ?
C68 C67 C66 112.1(6) . . ?
C68 C67 H67 108.1 . . ?
O18 C67 C66 113.4(6) . . ?
O18 C67 H67 108.1 . . ?
O18 C67 C68 106.9(6) . . ?
C69 C68 C67 119.3(9) . . ?
C73 C68 C67 121.9(7) . . ?
C73 C68 C69 118.5(9) . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.6(11) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 119.2 . . ?
C71 C70 C69 121.6(10) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.7(11) . . ?
C72 C71 H71 120.2 . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.4(12) . . ?
C73 C72 H72 120.3 . . ?
C68 C73 C72 121.2(9) . . ?
C68 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
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 117.7 . . ?
O19 C75 H75 117.7 . . ?
O19 C75 N5 124.6(9) . . ?
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 118.2 . . ?
O20 C78 H78 118.2 . . ?
O20 C78 N6 123.7(8) . . ?
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 152.65(19) . . ?
N1 Dy1 Zn1 102.89(15) . . ?
O2 Dy1 N1 73.6(2) . . ?
O2 Dy1 O3 136.6(2) . . ?
O2 Dy1 O4 83.45(19) . . ?
O2 Dy1 O5 146.9(2) . . ?
O2 Dy1 O9 85.39(19) . . ?
O2 Dy1 O13 119.18(19) . . ?
O2 Dy1 O19 76.9(3) . . ?
O2 Dy1 Zn1 172.07(17) . . ?
O3 Dy1 N1 67.93(17) . . ?
O3 Dy1 O4 125.38(14) . . ?
O3 Dy1 Zn1 37.27(11) . . ?
O4 Dy1 Zn1 97.85(11) . . ?
O5 Dy1 N1 138.66(19) . . ?
O5 Dy1 O3 71.49(16) . . ?
O5 Dy1 O4 63.52(17) . . ?
O5 Dy1 O9 90.82(14) . . ?
O5 Dy1 O13 81.45(17) . . ?
O5 Dy1 O19 86.9(2) . . ?
O5 Dy1 Zn1 35.80(13) . . ?
O9 Dy1 N1 83.64(17) . . ?
O9 Dy1 O3 71.34(15) . . ?
O9 Dy1 O4 79.75(16) . . ?
O9 Dy1 Zn1 87.15(10) . . ?
O13 Dy1 N1 79.77(19) . . ?
O13 Dy1 O3 73.16(16) . . ?
O13 Dy1 O4 125.43(17) . . ?
O13 Dy1 O9 144.30(17) . . ?
O13 Dy1 O19 71.70(19) . . ?
O13 Dy1 Zn1 66.37(12) . . ?
O19 Dy1 N1 120.8(2) . . ?
O19 Dy1 O3 141.0(2) . . ?
O19 Dy1 O4 66.3(2) . . ?
O19 Dy1 O9 143.01(19) . . ?
O19 Dy1 Zn1 110.8(2) . . ?
N3 Dy2 O7 154.99(19) . . ?
N3 Dy2 Zn2 101.31(15) . . ?
O6 Dy2 N3 84.83(17) . . ?
O6 Dy2 O7 80.22(17) . . ?
O6 Dy2 O12 70.97(15) . . ?
O6 Dy2 Zn2 87.55(11) . . ?
O7 Dy2 Zn2 97.97(11) . . ?
O8 Dy2 N3 137.0(2) . . ?
O8 Dy2 O6 91.08(15) . . ?
O8 Dy2 O7 63.65(17) . . ?
O8 Dy2 O12 70.72(16) . . ?
O8 Dy2 O16 80.02(17) . . ?
O8 Dy2 O20 90.8(2) . . ?
O8 Dy2 Zn2 35.67(13) . . ?
O11 Dy2 N3 74.3(2) . . ?
O11 Dy2 O6 83.76(18) . . ?
O11 Dy2 O7 84.19(19) . . ?
O11 Dy2 O8 147.8(2) . . ?
O11 Dy2 O12 135.38(19) . . ?
O11 Dy2 O16 121.02(18) . . ?
O11 Dy2 O20 75.6(2) . . ?
O11 Dy2 Zn2 170.57(15) . . ?
O12 Dy2 N3 67.49(17) . . ?
O12 Dy2 O7 124.76(14) . . ?
O12 Dy2 Zn2 36.86(10) . . ?
O16 Dy2 N3 78.99(19) . . ?
O16 Dy2 O6 144.42(17) . . ?
O16 Dy2 O7 124.01(17) . . ?
O16 Dy2 O12 73.58(15) . . ?
O16 Dy2 O20 71.61(18) . . ?
O16 Dy2 Zn2 65.25(11) . . ?
O20 Dy2 N3 117.0(2) . . ?
O20 Dy2 O6 143.44(19) . . ?
O20 Dy2 O7 68.10(19) . . ?
O20 Dy2 O12 142.89(18) . . ?
O20 Dy2 Zn2 113.78(16) . . ?
C8 N1 C9 118.8(7) . . ?
C8 N1 Dy1 128.9(6) . . ?
C9 N1 Dy1 112.3(4) . . ?
C22 N2 C23 123.6(7) . . ?
C22 N2 Zn1 127.9(5) . . ?
C23 N2 Zn1 108.4(5) . . ?
C36 N3 C37 119.2(7) . . ?
C36 N3 Dy2 128.0(6) . . ?
C37 N3 Dy2 112.8(4) . . ?
C50 N4 C51 121.9(6) . . ?
C50 N4 Zn2 128.8(5) . . ?
C51 N4 Zn2 109.2(4) . . ?
C75 N5 C76 121.8(8) . . ?
C75 N5 C77 120.6(8) . . ?
C77 N5 C76 117.4(8) . . ?
C78 N6 C79 120.9(7) . . ?
C78 N6 C80 121.8(8) . . ?
C80 N6 C79 117.3(7) . . ?
C2 O1 C1 116.3(10) . . ?
C7 O2 Dy1 143.5(5) . . ?
C10 O3 Dy1 114.8(4) . . ?
C10 O3 Zn1 122.8(4) . . ?
C10 O3 Zn2 117.4(4) . . ?
Zn1 O3 Dy1 99.03(18) . . ?
Zn1 O3 Zn2 98.30(16) . . ?
Zn2 O3 Dy1 100.71(17) . . ?
C15 O4 Dy1 121.9(4) . . ?
C16 O4 C15 117.2(6) . . ?
C16 O4 Dy1 115.5(4) . . ?
C21 O5 Dy1 127.0(4) . . ?
C21 O5 Zn1 128.6(4) . . ?
Zn1 O5 Dy1 104.31(19) . . ?
C24 O6 Dy2 122.7(3) . . ?
C24 O6 Zn1 108.6(4) . . ?
Zn1 O6 Dy2 106.62(19) . . ?
C43 O7 Dy2 121.7(5) . . ?
C44 O7 C43 117.0(6) . . ?
C44 O7 Dy2 115.7(4) . . ?
C49 O8 Dy2 127.3(4) . . ?
C49 O8 Zn2 128.3(4) . . ?
Zn2 O8 Dy2 104.38(19) . . ?
C52 O9 Dy1 123.3(3) . . ?
C52 O9 Zn2 107.9(4) . . ?
Zn2 O9 Dy1 107.35(19) . . ?
C30 O10 C29 118.9(10) . . ?
C35 O11 Dy2 143.2(6) . . ?
C38 O12 Dy2 115.1(4) . . ?
C38 O12 Zn1 117.1(4) . . ?
C38 O12 Zn2 120.9(4) . . ?
Zn1 O12 Dy2 100.58(17) . . ?
Zn2 O12 Dy2 99.35(18) . . ?
Zn2 O12 Zn1 100.32(16) . . ?
C57 O13 Dy1 137.5(4) . . ?
C57 O14 Zn1 124.5(5) . . ?
C58 O15 C65 111.3(7) . . ?
C66 O16 Dy2 140.3(4) . . ?
C66 O17 Zn2 122.6(5) . . ?
C67 O18 C74 111.5(7) . . ?
C75 O19 Dy1 143.1(6) . . ?
C78 O20 Dy2 139.2(6) . . ?
N2 Zn1 Dy1 125.37(18) . . ?
N2 Zn1 O3 168.7(2) . . ?
N2 Zn1 O12 97.81(19) . . ?
N2 Zn1 O14 92.4(2) . . ?
O3 Zn1 Dy1 43.70(13) . . ?
O3 Zn1 O12 81.23(16) . . ?
O5 Zn1 Dy1 39.89(12) . . ?
O5 Zn1 N2 87.0(2) . . ?
O5 Zn1 O3 81.68(18) . . ?
O5 Zn1 O6 160.59(17) . . ?
O5 Zn1 O12 87.26(17) . . ?
O5 Zn1 O14 96.06(19) . . ?
O6 Zn1 Dy1 153.82(13) . . ?
O6 Zn1 N2 80.6(2) . . ?
O6 Zn1 O3 110.16(18) . . ?
O6 Zn1 O12 79.74(16) . . ?
O6 Zn1 O14 99.32(19) . . ?
O12 Zn1 Dy1 92.28(11) . . ?
O14 Zn1 Dy1 84.01(14) . . ?
O14 Zn1 O3 89.33(19) . . ?
O14 Zn1 O12 169.45(19) . . ?
N4 Zn2 Dy2 125.48(17) . . ?
N4 Zn2 O3 96.89(19) . . ?
N4 Zn2 O9 80.2(2) . . ?
N4 Zn2 O12 168.3(2) . . ?
N4 Zn2 O17 94.4(2) . . ?
O3 Zn2 Dy2 91.24(11) . . ?
O8 Zn2 Dy2 39.94(11) . . ?
O8 Zn2 N4 86.9(2) . . ?
O8 Zn2 O3 85.68(17) . . ?
O8 Zn2 O9 158.03(17) . . ?
O8 Zn2 O12 81.53(17) . . ?
O8 Zn2 O17 97.74(18) . . ?
O9 Zn2 Dy2 153.58(13) . . ?
O9 Zn2 O3 78.31(17) . . ?
O9 Zn2 O17 100.95(18) . . ?
O12 Zn2 Dy2 43.79(12) . . ?
O12 Zn2 O3 80.15(15) . . ?
O12 Zn2 O9 110.00(18) . . ?
O12 Zn2 O17 89.32(18) . . ?
O17 Zn2 Dy2 84.45(13) . . ?
O17 Zn2 O3 168.36(19) . . ?
N7 C81 H81 131.6 . . ?
O21 C81 H81 131.6 . . ?
O21 C81 N7 97(3) . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N7 C82 H82A 107.4 . . ?
N7 C82 H82B 100.1 . . ?
N7 C82 H82C 120.3 . . ?
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 108(2) . . ?
C81 N7 C83 143(2) . . ?
C83 N7 C82 109.0(16) . . ?
N8 C84 H84 123.9 . . ?
O22 C84 H84 123.9 . . ?
O22 C84 N8 112(3) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N8 C85 H85A 108.4 . . ?
N8 C85 H85B 109.4 . . ?
N8 C85 H85C 110.7 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N8 C86 H86A 109.6 . . ?
N8 C86 H86B 109.5 . . ?
N8 C86 H86C 109.2 . . ?
C84 N8 C85 113(3) . . ?
C84 N8 C86 125(2) . . ?
C86 N8 C85 121(2) . . ?
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 1.432(16) . ?
C2 C3 1.371(14) . ?
C2 C7 1.435(12) . ?
C2 O1 1.358(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(11) . ?
C6 C7 1.392(13) . ?
C6 C8 1.458(12) . ?
C7 O2 1.287(10) . ?
C8 H8 0.9500 . ?
C8 N1 1.289(10) . ?
C9 C10 1.410(10) . ?
C9 C14 1.408(10) . ?
C9 N1 1.420(10) . ?
C10 C11 1.386(11) . ?
C10 O3 1.366(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.404(13) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 O4 1.434(9) . ?
C16 C17 1.379(11) . ?
C16 C21 1.396(11) . ?
C16 O4 1.382(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.420(11) . ?
C20 C21 1.399(10) . ?
C20 C22 1.439(11) . ?
C21 O5 1.332(8) . ?
C22 H22 0.9500 . ?
C22 N2 1.296(10) . ?
C23 C24 1.425(11) . ?
C23 C28 1.398(11) . ?
C23 N2 1.408(10) . ?
C24 C25 1.393(11) . ?
C24 O6 1.341(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(12) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 O10 1.413(14) . ?
C30 C31 1.370(13) . ?
C30 C35 1.429(12) . ?
C30 O10 1.367(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.362(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.440(10) . ?
C34 C35 1.403(13) . ?
C34 C36 1.445(13) . ?
C35 O11 1.281(10) . ?
C36 H36 0.9500 . ?
C36 N3 1.296(10) . ?
C37 C38 1.408(9) . ?
C37 C42 1.396(10) . ?
C37 N3 1.416(10) . ?
C38 C39 1.378(10) . ?
C38 O12 1.375(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(13) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 O7 1.431(9) . ?
C44 C45 1.380(10) . ?
C44 C49 1.426(10) . ?
C44 O7 1.386(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.410(11) . ?
C48 C49 1.388(10) . ?
C48 C50 1.480(11) . ?
C49 O8 1.315(8) . ?
C50 H50 0.9500 . ?
C50 N4 1.282(10) . ?
C51 C52 1.416(11) . ?
C51 C56 1.394(11) . ?
C51 N4 1.417(9) . ?
C52 C53 1.400(10) . ?
C52 O9 1.344(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.404(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.550(10) . ?
C57 O13 1.245(9) . ?
C57 O14 1.267(9) . ?
C58 H58 1.0000 . ?
C58 C59 1.504(11) . ?
C58 O15 1.400(10) . ?
C59 C60 1.392(12) . ?
C59 C64 1.387(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(14) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.368(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.402(14) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 O15 1.433(12) . ?
C66 C67 1.547(9) . ?
C66 O16 1.255(9) . ?
C66 O17 1.255(8) . ?
C67 H67 1.0000 . ?
C67 C68 1.529(12) . ?
C67 O18 1.413(9) . ?
C68 C69 1.393(11) . ?
C68 C73 1.372(14) . ?
C69 H69 0.9500 . ?
C69 C70 1.393(17) . ?
C70 H70 0.9500 . ?
C70 C71 1.352(19) . ?
C71 H71 0.9500 . ?
C71 C72 1.376(17) . ?
C72 H72 0.9500 . ?
C72 C73 1.406(14) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 O18 1.416(10) . ?
C75 H75 0.9500 . ?
C75 N5 1.316(11) . ?
C75 O19 1.214(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 N5 1.446(13) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 N5 1.444(13) . ?
C78 H78 0.9500 . ?
C78 N6 1.315(11) . ?
C78 O20 1.238(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 N6 1.452(12) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 N6 1.440(12) . ?
Dy1 N1 2.479(6) . ?
Dy1 O2 2.188(5) . ?
Dy1 O3 2.392(5) . ?
Dy1 O4 2.550(5) . ?
Dy1 O5 2.263(4) . ?
Dy1 O9 2.387(4) . ?
Dy1 O13 2.377(5) . ?
Dy1 O19 2.377(6) . ?
Dy1 Zn1 3.4189(9) . ?
Dy2 N3 2.485(6) . ?
Dy2 O6 2.384(4) . ?
Dy2 O7 2.563(5) . ?
Dy2 O8 2.275(4) . ?
Dy2 O11 2.195(5) . ?
Dy2 O12 2.407(5) . ?
Dy2 O16 2.340(5) . ?
Dy2 O20 2.355(5) . ?
Dy2 Zn2 3.4326(9) . ?
N2 Zn1 2.085(6) . ?
N4 Zn2 2.070(6) . ?
O3 Zn1 2.096(4) . ?
O3 Zn2 2.307(4) . ?
O5 Zn1 2.064(5) . ?
O6 Zn1 2.082(5) . ?
O8 Zn2 2.067(5) . ?
O9 Zn2 2.099(4) . ?
O12 Zn1 2.252(4) . ?
O12 Zn2 2.087(4) . ?
O14 Zn1 2.088(4) . ?
O17 Zn2 2.105(4) . ?
C81 H81 0.9500 . ?
C81 N7 1.334(14) . ?
C81 O21 1.280(14) . ?
C82 H82A 0.9801 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9801 . ?
C82 N7 1.466(13) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 N7 1.434(12) . ?
C84 H84 0.9500 . ?
C84 N8 1.333(14) . ?
C84 O22 1.257(14) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9799 . ?
C85 N8 1.423(13) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9799 . ?
C86 N8 1.407(13) . ?
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 1.4(16) . . . . ?
C2 C7 O2 Dy1 178.6(7) . . . . ?
C3 C2 C7 C6 -2.1(14) . . . . ?
C3 C2 C7 O2 177.9(9) . . . . ?
C3 C2 O1 C1 8.8(19) . . . . ?
C3 C4 C5 C6 -2.7(14) . . . . ?
C4 C5 C6 C7 1.5(12) . . . . ?
C4 C5 C6 C8 179.6(8) . . . . ?
C5 C6 C7 C2 0.9(12) . . . . ?
C5 C6 C7 O2 -179.2(7) . . . . ?
C5 C6 C8 N1 176.1(7) . . . . ?
C6 C7 O2 Dy1 -1.3(14) . . . . ?
C6 C8 N1 C9 -175.6(7) . . . . ?
C6 C8 N1 Dy1 6.5(11) . . . . ?
C7 C2 C3 C4 1.0(16) . . . . ?
C7 C2 O1 C1 -169.7(14) . . . . ?
C7 C6 C8 N1 -5.9(12) . . . . ?
C8 C6 C7 C2 -177.1(8) . . . . ?
C8 C6 C7 O2 2.9(12) . . . . ?
C9 C10 C11 C12 -1.1(11) . . . . ?
C9 C10 O3 Dy1 -27.9(7) . . . . ?
C9 C10 O3 Zn1 -148.1(5) . . . . ?
C9 C10 O3 Zn2 90.1(6) . . . . ?
C10 C9 C14 C13 1.3(11) . . . . ?
C10 C9 N1 C8 -161.1(7) . . . . ?
C10 C9 N1 Dy1 17.2(7) . . . . ?
C10 C11 C12 C13 1.4(12) . . . . ?
C11 C10 O3 Dy1 153.1(5) . . . . ?
C11 C10 O3 Zn1 33.0(8) . . . . ?
C11 C10 O3 Zn2 -88.9(7) . . . . ?
C11 C12 C13 C14 -0.3(13) . . . . ?
C12 C13 C14 C9 -1.0(13) . . . . ?
C14 C9 C10 C11 -0.2(10) . . . . ?
C14 C9 C10 O3 -179.2(6) . . . . ?
C14 C9 N1 C8 24.8(11) . . . . ?
C14 C9 N1 Dy1 -157.0(6) . . . . ?
C16 C17 C18 C19 0.6(12) . . . . ?
C16 C21 O5 Dy1 15.4(8) . . . . ?
C16 C21 O5 Zn1 -163.4(4) . . . . ?
C17 C16 C21 C20 0.4(10) . . . . ?
C17 C16 C21 O5 179.7(6) . . . . ?
C17 C16 O4 C15 12.9(10) . . . . ?
C17 C16 O4 Dy1 167.4(6) . . . . ?
C17 C18 C19 C20 -1.6(12) . . . . ?
C18 C19 C20 C21 1.9(11) . . . . ?
C18 C19 C20 C22 -176.1(7) . . . . ?
C19 C20 C21 C16 -1.3(10) . . . . ?
C19 C20 C21 O5 179.5(6) . . . . ?
C19 C20 C22 N2 172.5(7) . . . . ?
C20 C21 O5 Dy1 -165.4(5) . . . . ?
C20 C21 O5 Zn1 15.8(9) . . . . ?
C20 C22 N2 C23 -179.3(6) . . . . ?
C20 C22 N2 Zn1 -0.4(11) . . . . ?
C21 C16 C17 C18 0.0(11) . . . . ?
C21 C16 O4 C15 -169.9(6) . . . . ?
C21 C16 O4 Dy1 -15.4(7) . . . . ?
C21 C20 C22 N2 -5.3(11) . . . . ?
C22 C20 C21 C16 176.5(6) . . . . ?
C22 C20 C21 O5 -2.7(10) . . . . ?
C23 C24 C25 C26 -1.9(10) . . . . ?
C23 C24 O6 Dy2 -105.4(6) . . . . ?
C23 C24 O6 Zn1 19.6(6) . . . . ?
C24 C23 C28 C27 -0.2(11) . . . . ?
C24 C23 N2 C22 160.4(6) . . . . ?
C24 C23 N2 Zn1 -18.7(7) . . . . ?
C24 C25 C26 C27 0.8(11) . . . . ?
C25 C24 O6 Dy2 74.6(7) . . . . ?
C25 C24 O6 Zn1 -160.3(5) . . . . ?
C25 C26 C27 C28 0.6(11) . . . . ?
C26 C27 C28 C23 -0.9(12) . . . . ?
C28 C23 C24 C25 1.6(10) . . . . ?
C28 C23 C24 O6 -178.4(6) . . . . ?
C28 C23 N2 C22 -21.9(11) . . . . ?
C28 C23 N2 Zn1 158.9(6) . . . . ?
C30 C31 C32 C33 -1.0(15) . . . . ?
C30 C35 O11 Dy2 -178.9(6) . . . . ?
C31 C30 C35 C34 3.4(12) . . . . ?
C31 C30 C35 O11 -178.7(8) . . . . ?
C31 C30 O10 C29 -8.5(14) . . . . ?
C31 C32 C33 C34 0.5(14) . . . . ?
C32 C33 C34 C35 1.9(12) . . . . ?
C32 C33 C34 C36 -177.8(8) . . . . ?
C33 C34 C35 C30 -3.8(11) . . . . ?
C33 C34 C35 O11 178.5(7) . . . . ?
C33 C34 C36 N3 -175.9(8) . . . . ?
C34 C35 O11 Dy2 -1.2(13) . . . . ?
C34 C36 N3 C37 177.5(7) . . . . ?
C34 C36 N3 Dy2 -3.9(11) . . . . ?
C35 C30 C31 C32 -1.1(14) . . . . ?
C35 C30 O10 C29 171.5(10) . . . . ?
C35 C34 C36 N3 4.5(12) . . . . ?
C36 C34 C35 C30 175.9(7) . . . . ?
C36 C34 C35 O11 -1.9(11) . . . . ?
C37 C38 C39 C40 1.2(10) . . . . ?
C37 C38 O12 Dy2 23.9(7) . . . . ?
C37 C38 O12 Zn1 -94.0(6) . . . . ?
C37 C38 O12 Zn2 143.2(5) . . . . ?
C38 C37 C42 C41 -0.7(11) . . . . ?
C38 C37 N3 C36 157.8(7) . . . . ?
C38 C37 N3 Dy2 -20.9(7) . . . . ?
C38 C39 C40 C41 -1.3(11) . . . . ?
C39 C38 O12 Dy2 -155.8(5) . . . . ?
C39 C38 O12 Zn1 86.3(7) . . . . ?
C39 C38 O12 Zn2 -36.5(7) . . . . ?
C39 C40 C41 C42 0.3(12) . . . . ?
C40 C41 C42 C37 0.7(12) . . . . ?
C42 C37 C38 C39 -0.2(10) . . . . ?
C42 C37 C38 O12 -179.9(6) . . . . ?
C42 C37 N3 C36 -23.5(11) . . . . ?
C42 C37 N3 Dy2 157.7(6) . . . . ?
C44 C45 C46 C47 -0.4(11) . . . . ?
C44 C49 O8 Dy2 -15.1(8) . . . . ?
C44 C49 O8 Zn2 164.0(4) . . . . ?
C45 C44 C49 C48 -1.3(10) . . . . ?
C45 C44 C49 O8 179.3(6) . . . . ?
C45 C44 O7 C43 -12.6(10) . . . . ?
C45 C44 O7 Dy2 -166.7(5) . . . . ?
C45 C46 C47 C48 -0.5(12) . . . . ?
C46 C47 C48 C49 0.5(11) . . . . ?
C46 C47 C48 C50 177.2(7) . . . . ?
C47 C48 C49 C44 0.4(10) . . . . ?
C47 C48 C49 O8 179.8(6) . . . . ?
C47 C48 C50 N4 -172.1(7) . . . . ?
C48 C49 O8 Dy2 165.5(5) . . . . ?
C48 C49 O8 Zn2 -15.4(9) . . . . ?
C48 C50 N4 C51 177.5(6) . . . . ?
C48 C50 N4 Zn2 0.7(10) . . . . ?
C49 C44 C45 C46 1.3(10) . . . . ?
C49 C44 O7 C43 168.7(6) . . . . ?
C49 C44 O7 Dy2 14.6(6) . . . . ?
C49 C48 C50 N4 4.5(11) . . . . ?
C50 C48 C49 C44 -176.1(6) . . . . ?
C50 C48 C49 O8 3.2(11) . . . . ?
C51 C52 C53 C54 1.9(10) . . . . ?
C51 C52 O9 Dy1 104.9(6) . . . . ?
C51 C52 O9 Zn2 -21.1(7) . . . . ?
C52 C51 C56 C55 1.3(11) . . . . ?
C52 C51 N4 C50 -158.6(6) . . . . ?
C52 C51 N4 Zn2 18.7(7) . . . . ?
C52 C53 C54 C55 0.1(12) . . . . ?
C53 C52 O9 Dy1 -73.3(7) . . . . ?
C53 C52 O9 Zn2 160.7(5) . . . . ?
C53 C54 C55 C56 -1.5(12) . . . . ?
C54 C55 C56 C51 0.8(12) . . . . ?
C56 C51 C52 C53 -2.6(10) . . . . ?
C56 C51 C52 O9 179.1(6) . . . . ?
C56 C51 N4 C50 24.4(10) . . . . ?
C56 C51 N4 Zn2 -158.3(6) . . . . ?
C57 C58 C59 C60 54.4(11) . . . . ?
C57 C58 C59 C64 -128.5(8) . . . . ?
C57 C58 O15 C65 -71.3(9) . . . . ?
C58 C57 O13 Dy1 -173.9(5) . . . . ?
C58 C57 O14 Zn1 178.6(5) . . . . ?
C58 C59 C60 C61 174.9(9) . . . . ?
C58 C59 C64 C63 -175.1(8) . . . . ?
C59 C58 O15 C65 164.8(8) . . . . ?
C59 C60 C61 C62 0.6(18) . . . . ?
C60 C59 C64 C63 2.1(13) . . . . ?
C60 C61 C62 C63 1.2(18) . . . . ?
C61 C62 C63 C64 -1.4(17) . . . . ?
C62 C63 C64 C59 -0.3(15) . . . . ?
C64 C59 C60 C61 -2.3(15) . . . . ?
C66 C67 C68 C69 139.2(8) . . . . ?
C66 C67 C68 C73 -47.1(11) . . . . ?
C66 C67 O18 C74 -78.7(8) . . . . ?
C67 C66 O16 Dy2 176.8(5) . . . . ?
C67 C66 O17 Zn2 -176.1(5) . . . . ?
C67 C68 C69 C70 172.4(8) . . . . ?
C67 C68 C73 C72 -171.4(9) . . . . ?
C68 C67 O18 C74 157.3(6) . . . . ?
C68 C69 C70 C71 -0.7(16) . . . . ?
C69 C68 C73 C72 2.3(15) . . . . ?
C69 C70 C71 C72 2.1(18) . . . . ?
C70 C71 C72 C73 -1.3(18) . . . . ?
C71 C72 C73 C68 -1.0(17) . . . . ?
C73 C68 C69 C70 -1.5(13) . . . . ?
N1 C9 C10 C11 -174.6(6) . . . . ?
N1 C9 C10 O3 6.4(9) . . . . ?
N1 C9 C14 C13 175.3(7) . . . . ?
N2 C23 C24 C25 179.4(6) . . . . ?
N2 C23 C24 O6 -0.6(9) . . . . ?
N2 C23 C28 C27 -177.8(7) . . . . ?
N3 C37 C38 C39 178.5(6) . . . . ?
N3 C37 C38 O12 -1.2(9) . . . . ?
N3 C37 C42 C41 -179.3(7) . . . . ?
N4 C51 C52 C53 -179.8(6) . . . . ?
N4 C51 C52 O9 1.9(9) . . . . ?
N4 C51 C56 C55 178.2(7) . . . . ?
N5 C75 O19 Dy1 141.8(9) . . . . ?
N6 C78 O20 Dy2 -165.8(6) . . . . ?
O1 C2 C3 C4 -177.5(11) . . . . ?
O1 C2 C7 C6 176.5(9) . . . . ?
O1 C2 C7 O2 -3.5(13) . . . . ?
O3 C10 C11 C12 177.8(7) . . . . ?
O4 C16 C17 C18 176.9(7) . . . . ?
O4 C16 C21 C20 -176.9(6) . . . . ?
O4 C16 C21 O5 2.4(9) . . . . ?
O6 C24 C25 C26 178.1(6) . . . . ?
O7 C44 C45 C46 -177.3(6) . . . . ?
O7 C44 C49 C48 177.5(6) . . . . ?
O7 C44 C49 O8 -2.0(8) . . . . ?
O9 C52 C53 C54 -179.8(6) . . . . ?
O10 C30 C31 C32 178.9(9) . . . . ?
O10 C30 C35 C34 -176.5(7) . . . . ?
O10 C30 C35 O11 1.3(11) . . . . ?
O12 C38 C39 C40 -179.1(6) . . . . ?
O13 C57 C58 C59 91.2(9) . . . . ?
O13 C57 C58 O15 -30.5(10) . . . . ?
O13 C57 O14 Zn1 0.7(11) . . . . ?
O14 C57 C58 C59 -86.9(8) . . . . ?
O14 C57 C58 O15 151.3(7) . . . . ?
O14 C57 O13 Dy1 3.9(13) . . . . ?
O15 C58 C59 C60 178.1(8) . . . . ?
O15 C58 C59 C64 -4.7(10) . . . . ?
O16 C66 C67 C68 -94.9(8) . . . . ?
O16 C66 C67 O18 144.0(7) . . . . ?
O16 C66 O17 Zn2 4.1(11) . . . . ?
O17 C66 C67 C68 85.3(8) . . . . ?
O17 C66 C67 O18 -35.8(10) . . . . ?
O17 C66 O16 Dy2 -3.4(13) . . . . ?
O18 C67 C68 C69 -96.0(8) . . . . ?
O18 C67 C68 C73 77.7(9) . . . . ?
O19 C75 N5 C76 -178.0(12) . . . . ?
O19 C75 N5 C77 -1.6(15) . . . . ?
O20 C78 N6 C79 -2.4(14) . . . . ?
O20 C78 N6 C80 -178.5(10) . . . . ?
O21 C81 N7 C82 166(3) . . . . ?
O21 C81 N7 C83 -25(6) . . . . ?
O22 C84 N8 C85 175(6) . . . . ?
O22 C84 N8 C86 -3(11) . . . . ?
