#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:30:59 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060986.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_7060986
loop_
_publ_author_name
'Liu, Cai-Ming'
'Hao, Xiang'
_publ_section_title
;
 Magnetic relaxation in two chain-like Zn2Dy2 Schiff base coordination
 polymers bridged by tetraoxolene and its one-electron reduced radical
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19868
_journal_page_last               19875
_journal_paper_doi               10.1039/D1NJ04299H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C53 H52 Cl4 Dy2 N5 O22 Zn2, 0.5(Cl O4)'
_chemical_formula_sum            'C53 H52 Cl4.5 Dy2 N5 O24 Zn2'
_chemical_formula_weight         1758.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-09-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.1020(10)
_cell_angle_beta                 100.5900(10)
_cell_angle_gamma                99.6450(10)
_cell_formula_units_Z            2
_cell_length_a                   11.58000(10)
_cell_length_b                   14.76280(10)
_cell_length_c                   19.97170(10)
_cell_measurement_reflns_used    56739
_cell_measurement_temperature    219.99(16)
_cell_measurement_theta_max      74.6320
_cell_measurement_theta_min      2.2470
_cell_volume                     3306.77(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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      219.99(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 106.00   0.50    0.50    --   47.57  28.00  81.00  140
  2  ω     94.00 120.00   0.50    2.00    --  103.25  28.00  81.00   52
  3  ω     37.00 118.00   0.50    0.50    --   47.57  38.00 150.00  162
  4  ω     48.00  74.00   0.50    0.50    --   70.00  76.00  89.18   52
  5  ω     44.00  69.00   0.50    0.50    --   66.00  78.00  48.06   50
  6  ω     38.00  65.00   0.50    0.50    --   62.00  80.00  -2.67   54
  7  ω     44.00  69.00   0.50    0.50    --   66.00  78.00 -39.18   50
  8  ω     43.00  69.00   0.50    0.50    --   66.00  78.00  21.78   52
  9  ω     44.00  69.00   0.50    0.50    --   66.00  78.00  64.67   50
 10  ω     31.00  56.00   0.50    0.50    --   54.00  80.00 106.77   50
 11  ω     34.00  60.00   0.50    0.50    --   58.00  79.00 132.45   52
 12  ω     39.00  72.00   0.50    0.50    --   62.00  79.00 154.57   66
 13  ω     15.00  40.00   0.50    0.50    --   42.00  87.00  46.01   50
 14  ω      8.00  33.00   0.50    0.50    --   38.00  92.00  91.85   50
 15  ω    -24.00   4.00   0.50    0.50    --   10.00 103.00 -23.98   56
 16  ω     -8.00  27.00   0.50    0.50    --   22.00  97.00 -85.86   70
 17  ω     15.00  40.00   0.50    0.50    --   42.00  87.00 -43.84   50
 18  ω     31.00  56.00   0.50    0.50    --   54.00  79.00 -43.65   50
 19  ω     26.00  89.00   0.50    0.50    --   50.00  80.00 -84.56  126
 20  ω     88.00 138.00   0.50    0.50    --   66.00  79.00-118.20  100
 21  ω     90.00 115.00   0.50    0.50    --   66.00  79.00-153.44   50
 22  ω     61.00  88.00   0.50    2.00    --   82.00  73.00-106.20   54
 23  ω     38.00  78.00   0.50    0.50    --   62.00  80.00-171.54   80
 24  ω     42.00  80.00   0.50    0.50    --   66.00  79.00-118.20   76
 25  ω     42.00  68.00   0.50    0.50    --   66.00  79.00-153.44   52
 26  ω     13.00  38.00   0.50    0.50    --   42.00  91.00-163.26   50
 27  ω     -8.00  25.00   0.50    0.50    --   22.00  98.00-169.27   66
 28  ω    -19.00   6.00   0.50    0.50    --   47.57 -28.00 -80.00   50
 29  ω     34.00  60.00   0.50    2.00    --  103.25 -94.00-150.00   52
 30  ω     80.00 106.00   0.50    2.00    --  103.25 -94.00-150.00   52
 31  ω     76.00 105.00   0.50    2.00    --  103.25 -94.00 -90.00   58
 32  ω     68.00  99.00   0.50    2.00    --  103.25 -94.00   0.00   62
 33  ω     47.00  73.00   0.50    2.00    --  103.25 -94.00 -90.00   52
 34  ω     45.00  72.00   0.50    2.00    --  103.25 -61.00-120.00   54
 35  ω     33.00  98.00   0.50    2.00    --  103.25 -94.00 -30.00  130
 36  ω     56.00 111.00   0.50    2.00    --  103.25-125.00  90.00  110
 37  ω     32.00 103.00   0.50    2.00    --  103.25-125.00 120.00  142
 38  ω     38.00  73.00   0.50    2.00    --  103.25 -61.00 150.00   70
 39  ω     32.00 109.00   0.50    2.00    --  103.25 -77.00  90.00  154
 40  ω     32.00  77.00   0.50    2.00    --  103.25 -77.00   0.00   90
 41  ω     33.00  59.00   0.50    2.00    --  103.25 -94.00   0.00   52
 42  ω     33.00  66.00   0.50    2.00    --  103.25 -61.00  30.00   66
 43  ω     20.00  92.00   0.50    0.50    --   47.57-125.00   0.00  144
 44  ω    -24.00  25.00   0.50    0.50    --  -47.57  28.00  81.00   98
 45  ω    -52.00 -25.00   0.50    0.50    --  -47.57 -77.00  60.00   54
 46  ω    -56.00 -30.00   0.50    0.50    --  -54.00 -79.00  18.61   52
 47  ω    -64.00 -30.00   0.50    0.50    --  -54.00 -79.00 -10.63   68
 48  ω    -80.00 -51.00   0.50    0.50    --  -47.57 -28.00 -80.00   58
 49  ω    -61.00  24.00   0.50    0.50    --  -47.57  57.00-120.00  170
 50  ω    -68.00 -42.00   0.50    2.00    --  -99.00  61.00-180.00   52
 51  ω   -112.00 -76.00   0.50    2.00    --  -99.00 125.00 -60.00   72
 52  ω    -93.00 -57.00   0.50    2.00    --  -99.00  77.00 -30.00   72
 53  ω   -125.00 -91.00   0.50    2.00    --  -99.00 144.00  51.21   68
 54  ω    -68.00 -26.00   0.50    2.00    --  -99.00 125.00 120.00   84
 55  ω    -68.00 -41.00   0.50    2.00    --  -99.00 153.00 160.36   54
 56  ω   -108.00 -45.00   0.50    2.00    --  -99.00 120.00 179.06  126
 57  ω   -112.00 -79.00   0.50    2.00    --  -99.00 125.00 120.00   66
 58  ω   -131.00 -73.00   0.50    2.00    --  -99.00 153.00 160.36  116
 59  ω    -69.00 -44.00   0.50    0.50    --    6.00 167.00 122.35   50
 60  ω   -118.00 -82.00   0.50    0.50    --  -47.57 -28.00 -80.00   72
 61  ω    -89.00 -53.00   0.50    2.00    --  -74.00 -72.00 -80.44   72
 62  ω    -60.00 -35.00   0.50    0.50    --  -58.00 -77.00-102.89   50
 63  ω    -55.00 -30.00   0.50    0.50    --  -54.00 -80.00-116.52   50
 64  ω    -61.00 -34.00   0.50    0.50    --  -58.00 -80.00-153.76   54
 65  ω    -81.00 -47.00   0.50    0.50    --  -70.00 -76.00-134.96   68
 66  ω    -83.00 -48.00   0.50    0.50    --  -70.00 -75.00 -96.42   70
 67  ω    -79.00 -52.00   0.50    2.00    --  -74.00 -74.00 -50.12   54
 68  ω    -78.00 -52.00   0.50    2.00    --  -74.00 -74.00 -25.01   52
 69  ω    -78.00 -52.00   0.50    2.00    --  -74.00 -74.00  25.20   52
 70  ω    -76.00 -50.00   0.50    2.00    --  -74.00 -80.00  15.46   52
 71  ω    -83.00 -57.00   0.50    2.00    --  -78.00 -73.00  68.63   52
 72  ω    -73.00 -47.00   0.50    0.50    --  -70.00 -76.00 130.37   52
 73  ω    -81.00 -54.00   0.50    2.00    --  -78.00 -79.00 135.43   54
 74  ω    -86.00 -60.00   0.50    2.00    --  -82.00 -75.00 167.35   52
 75  ω    -88.00 -58.00   0.50    2.00    --  -82.00 -79.00 120.80   60
 76  ω    -91.00 -65.00   0.50    2.00    --  -86.00 -72.00  70.95   52
 77  ω    -90.00 -64.00   0.50    2.00    --  -86.00 -75.00  19.19   52
 78  ω    -87.00 -61.00   0.50    2.00    --  -82.00 -73.00  -3.78   52
 79  ω    -90.00 -64.00   0.50    2.00    --  -86.00 -75.00 -16.99   52
 80  ω    -93.00 -67.00   0.50    2.00    --  -90.00 -77.00 -21.87   52
 81  ω    -86.00 -57.00   0.50    2.00    --  -78.00 -72.00 -96.74   58
 82  ω    -82.00 -56.00   0.50    2.00    --  -78.00 -74.00-150.67   52
 83  ω    -83.00 -56.00   0.50    2.00    --  -78.00 -74.00-160.99   54
 84  ω    -85.00 -60.00   0.50    2.00    --  -82.00 -75.00-178.26   50
 85  ω    -89.00 -56.00   0.50    2.00    --  -78.00 -74.00-138.94   66
 86  ω    -89.00 -60.00   0.50    2.00    --  -82.00 -74.00-103.21   58
 87  ω   -100.00 -75.00   0.50    2.00    --  -94.00 -67.00-123.44   50
 88  ω   -112.00 -76.00   0.50    2.00    --  -94.00 -65.00-139.49   72
 89  ω   -140.00 -70.00   0.50    2.00    --  -94.00 -80.00 -46.45  140
 90  ω   -103.00 -67.00   0.50    2.00    --  -90.00 -76.00   2.57   72
 91  ω    -90.00 -64.00   0.50    2.00    --  -86.00 -74.00  61.32   52
 92  ω    -93.00 -65.00   0.50    2.00    --  -86.00 -74.00 100.84   56
 93  ω    -97.00 -66.00   0.50    2.00    --  -86.00 -73.00 179.24   62
 94  ω    -96.00 -71.00   0.50    2.00    --  -94.00 -76.00 179.85   50
 95  ω   -120.00 -68.00   0.50    2.00    --  -90.00 -74.00  41.69  104
 96  ω   -120.00 -73.00   0.50    2.00    --  -94.00 -72.00 -16.13   94
 97  ω   -139.00-101.00   0.50    2.00    --  -86.00 -75.00  19.19   76
 98  ω   -158.00-110.00   0.50    2.00    --  -86.00 -74.00  61.32   96
 99  ω   -150.00-125.00   0.50    2.00    --  -90.00 -74.00  41.69   50
100  ω   -155.00-114.00   0.50    2.00    --  -90.00 -76.00   2.57   82
101  ω   -148.00 -66.00   0.50    2.00    --  -90.00 -80.00 -37.25  164
102  ω   -147.00 -71.00   0.50    2.00    --  -94.00 -77.00 -83.25  152
103  ω   -162.00-127.00   0.50    2.00    --  -99.00 -28.00 -80.00   70
104  ω   -162.00 -75.00   0.50    2.00    --  -90.00 -66.00-111.86  174
105  ω   -162.00-114.00   0.50    2.00    --  -90.00 -77.00 -21.87   96
106  ω   -158.00 -67.00   0.50    2.00    --  -90.00 -77.00  55.75  182
107  ω   -143.00-117.00   0.50    2.00    --  -94.00 -76.00 179.85   52
108  ω   -152.00 -71.00   0.50    2.00    --  -94.00 -77.00 139.35  162
109  ω   -160.00 -68.00   0.50    2.00    --  -90.00 -74.00  14.69  184
110  ω   -164.00-128.00   0.50    2.00    --  -94.00 -72.00 -16.13   72
111  ω   -168.00 -75.00   0.50    2.00    --  -99.00 -80.00 -91.10  186
112  ω   -166.00-127.00   0.50    2.00    --  -94.00 -67.00-123.44   78
113  ω   -166.00 -74.00   0.50    2.00    --  -94.00 -70.00-156.61  184
114  ω   -167.00 -71.00   0.50    2.00    --  -94.00 -77.00-135.00  192
115  ω   -168.00 -75.00   0.50    2.00    --  -99.00 -79.00 103.53  186
116  ω   -166.00 -79.00   0.50    2.00    --  -99.00 -75.00 171.75  174
117  ω   -165.00 -75.00   0.50    2.00    --  -99.00 -79.00 113.13  180
118  ω   -167.00 -79.00   0.50    2.00    --  -99.00 -70.00 157.25  176
;
_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      0.0681494000
_diffrn_orient_matrix_UB_12      -0.0768923000
_diffrn_orient_matrix_UB_13      0.0285357000
_diffrn_orient_matrix_UB_21      -0.1192603000
_diffrn_orient_matrix_UB_22      -0.0646169000
_diffrn_orient_matrix_UB_23      -0.0002418000
_diffrn_orient_matrix_UB_31      -0.0005495000
_diffrn_orient_matrix_UB_32      -0.0336036000
_diffrn_orient_matrix_UB_33      -0.0731489000
_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  0.0880
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            112669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.338
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1731
_exptl_crystal_preparation       'Magnetic properties'
_refine_diff_density_max         2.447
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         13098
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0611
_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)+(0.1031P)²+7.9475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11192
_reflns_number_total             13098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04299h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060986--7060987.cif.'
_cod_original_cell_volume        3306.76(4)
_cod_original_formula_sum        'C53 H52 Cl4.50 Dy2 N5 O24 Zn2'
_cod_database_code               7060986
_shelx_shelxl_version_number     2018/3
_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 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H22 of O22, H8 of O8, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H21 of O21
2. Restrained distances
 O21-H21
 0.85 with sigma of 0.01
 O8-C32
 1.43 with sigma of 0.01
 C53-H21
 1.950919 with sigma of 0.02
 Dy2-H21
 3.11378 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O27) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(Cl5)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: Cl5(0.5) O24(0.5) O25(0.5) O26(0.5) O27(0.5)
5.a Riding coordinates:
 O8(H8), O21(H21), O22(H22)
5.b :
 Cl5(O24,O25,O26,O27)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8A), C12(H12), C14(H14), C15(H15), C16(H16),
 C35(H35), C36(H36), C37(H37), C40(H40), C44(H44), C46(H46), C47(H47), C48(H48)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.456
_oxdiff_exptl_absorpt_empirical_full_min 0.489
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.14150(3) 0.11098(2) 0.28854(2) 0.04218(12) Uani 1 1 d . . . . .
Dy2 Dy 0.52152(3) 0.66107(2) 0.24576(2) 0.04436(12) Uani 1 1 d D . . . .
Zn1 Zn -0.14185(8) 0.10577(7) 0.31994(5) 0.0568(2) Uani 1 1 d . . . . .
Zn2 Zn 0.81123(7) 0.64924(6) 0.22064(5) 0.0510(2) Uani 1 1 d . . . . .
Cl1 Cl 0.26267(19) -0.10947(14) 0.10727(8) 0.0672(5) Uani 1 1 d . . . . .
Cl2 Cl 0.39315(19) -0.12368(15) 0.43008(8) 0.0719(5) Uani 1 1 d . . . . .
Cl3 Cl 0.55019(18) 0.29977(12) 0.23549(13) 0.0763(6) Uani 1 1 d . . . . .
Cl4 Cl 0.11635(16) 0.47128(12) 0.30316(12) 0.0692(5) Uani 1 1 d . . . . .
O1 O 0.1060(6) 0.1703(3) 0.1673(2) 0.0673(14) Uani 1 1 d . . . . .
O2 O -0.0528(4) 0.1238(3) 0.2416(2) 0.0501(10) Uani 1 1 d . . . . .
O3 O 0.0277(4) 0.1058(3) 0.3704(2) 0.0467(9) Uani 1 1 d . . . . .
O4 O 0.2509(4) 0.1698(3) 0.4103(2) 0.0550(11) Uani 1 1 d . . . . .
O5 O -0.1616(5) -0.0494(4) 0.2893(3) 0.0650(13) Uani 1 1 d . . . . .
O6 O 0.0223(4) -0.0497(3) 0.2744(3) 0.0593(12) Uani 1 1 d . . . . .
O7 O -0.1214(6) -0.1638(4) 0.2393(4) 0.092(2) Uani 1 1 d . . . . .
O8 O -0.1036(7) 0.2577(4) 0.3296(4) 0.101(2) Uani 1 1 d D . . . .
H8 H -0.028667 0.270976 0.331755 0.122 Uiso 1 1 d R U . . .
O9 O 0.3216(4) 0.2017(3) 0.2726(3) 0.0525(11) Uani 1 1 d . . . . .
O10 O 0.1425(4) 0.2732(3) 0.2979(2) 0.0496(10) Uani 1 1 d . . . . .
O11 O 0.5239(4) 0.4972(3) 0.2387(2) 0.0510(10) Uani 1 1 d . . . . .
O12 O 0.3418(4) 0.5688(3) 0.2609(3) 0.0554(11) Uani 1 1 d . . . . .
O13 O 0.2152(4) 0.0182(3) 0.2136(2) 0.0515(10) Uani 1 1 d . . . . .
O14 O 0.2593(4) 0.0069(3) 0.3457(2) 0.0495(10) Uani 1 1 d . . . . .
O15 O 0.3866(4) -0.2442(3) 0.1921(2) 0.0491(10) Uani 1 1 d . . . . .
O16 O 0.4575(4) -0.2411(3) 0.3234(2) 0.0531(10) Uani 1 1 d . . . . .
O17 O 0.5521(5) 0.6074(3) 0.3677(3) 0.0644(13) Uani 1 1 d . . . . .
O18 O 0.7164(4) 0.6549(3) 0.2970(2) 0.0489(10) Uani 1 1 d . . . . .
O19 O 0.6439(4) 0.6529(3) 0.1677(2) 0.0462(9) Uani 1 1 d . . . . .
O20 O 0.4199(4) 0.6066(3) 0.1238(2) 0.0592(12) Uani 1 1 d . . . . .
O21 O 0.6262(4) 0.8205(3) 0.2339(3) 0.0596(12) Uani 1 1 d D . . . .
H21 H 0.691027 0.847575 0.259746 0.089 Uiso 1 1 d DR U . . .
O22 O 0.7748(6) 0.5047(4) 0.2198(4) 0.0826(17) Uani 1 1 d . . . . .
H22 H 0.699308 0.491449 0.214832 0.099 Uiso 1 1 d R U . . .
N1 N -0.3014(5) 0.1020(4) 0.2547(4) 0.0648(16) Uani 1 1 d . . . . .
N2 N -0.2030(5) 0.0675(4) 0.4067(3) 0.0606(15) Uani 1 1 d . . . . .
N3 N -0.0842(5) -0.0857(4) 0.2678(3) 0.0559(13) Uani 1 1 d . . . . .
N4 N 0.9662(5) 0.6680(4) 0.2901(4) 0.0650(17) Uani 1 1 d . . . . .
N5 N 0.8792(6) 0.6849(4) 0.1361(4) 0.0626(16) Uani 1 1 d . . . . .
C1 C 0.1897(10) 0.1822(7) 0.1220(5) 0.088(3) Uani 1 1 d . . . . .
H1A H 0.262107 0.162467 0.143379 0.132 Uiso 1 1 calc R U . . .
H1B H 0.206474 0.245884 0.111365 0.132 Uiso 1 1 calc R U . . .
H1C H 0.156427 0.146163 0.080752 0.132 Uiso 1 1 calc R U . . .
C2 C -0.0096(9) 0.1876(5) 0.1410(4) 0.067(2) Uani 1 1 d . . . . .
C3 C -0.0430(12) 0.2284(8) 0.0802(5) 0.100(4) Uani 1 1 d . . . . .
H3 H 0.013630 0.247928 0.053379 0.120 Uiso 1 1 calc R U . . .
C4 C -0.1570(13) 0.2404(9) 0.0588(5) 0.111(4) Uani 1 1 d . . . . .
H4 H -0.178021 0.270671 0.018741 0.133 Uiso 1 1 calc R U . . .
C5 C -0.2409(12) 0.2079(7) 0.0965(5) 0.096(3) Uani 1 1 d . . . . .
H5 H -0.320063 0.212118 0.079574 0.115 Uiso 1 1 calc R U . . .
C6 C -0.2124(8) 0.1681(5) 0.1600(4) 0.070(2) Uani 1 1 d . . . . .
C7 C -0.0919(7) 0.1600(4) 0.1831(3) 0.0578(17) Uani 1 1 d . . . . .
C8 C -0.3070(8) 0.1322(6) 0.1958(5) 0.071(2) Uani 1 1 d . . . . .
H8A H -0.383764 0.131396 0.171391 0.086 Uiso 1 1 calc R U . . .
C9 C -0.4125(7) 0.0641(6) 0.2763(6) 0.084(3) Uani 1 1 d . . . . .
H9A H -0.428795 -0.001924 0.267683 0.101 Uiso 1 1 calc R U . . .
H9B H -0.477093 0.089732 0.249398 0.101 Uiso 1 1 calc R U . . .
C10 C -0.4091(8) 0.0840(6) 0.3517(6) 0.089(3) Uani 1 1 d . . . . .
H10A H -0.489746 0.070122 0.360464 0.106 Uiso 1 1 calc R U . . .
H10B H -0.380870 0.149189 0.361439 0.106 Uiso 1 1 calc R U . . .
C11 C -0.3302(8) 0.0301(6) 0.4004(5) 0.081(3) Uani 1 1 d . . . . .
H11A H -0.351860 0.031160 0.445056 0.098 Uiso 1 1 calc R U . . .
H11B H -0.344577 -0.033521 0.384158 0.098 Uiso 1 1 calc R U . . .
C12 C -0.1397(8) 0.0778(5) 0.4667(4) 0.070(2) Uani 1 1 d . . . . .
H12 H -0.179232 0.061146 0.502514 0.084 Uiso 1 1 calc R U . . .
C13 C -0.0138(7) 0.1124(4) 0.4848(3) 0.0585(17) Uani 1 1 d . . . . .
C14 C 0.0363(10) 0.1333(6) 0.5548(4) 0.078(3) Uani 1 1 d . . . . .
H14 H -0.012926 0.123697 0.586991 0.093 Uiso 1 1 calc R U . . .
C15 C 0.1534(11) 0.1665(6) 0.5758(4) 0.087(3) Uani 1 1 d . . . . .
H15 H 0.182822 0.181416 0.621733 0.104 Uiso 1 1 calc R U . . .
C16 C 0.2306(9) 0.1789(5) 0.5297(4) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.311588 0.200198 0.544399 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1846(7) 0.1588(4) 0.4617(3) 0.0520(15) Uani 1 1 d . . . . .
C18 C 0.0634(7) 0.1250(4) 0.4378(3) 0.0498(15) Uani 1 1 d . . . . .
C19 C 0.3787(7) 0.1916(8) 0.4324(5) 0.086(3) Uani 1 1 d . . . . .
H19A H 0.404766 0.146633 0.463699 0.128 Uiso 1 1 calc R U . . .
H19B H 0.399601 0.251398 0.454461 0.128 Uiso 1 1 calc R U . . .
H19C H 0.416753 0.191069 0.393533 0.128 Uiso 1 1 calc R U . . .
C20 C 0.3332(6) 0.2888(4) 0.2691(3) 0.0489(14) Uani 1 1 d . . . . .
C21 C 0.4311(6) 0.3462(4) 0.2526(4) 0.0518(15) Uani 1 1 d . . . . .
C22 C 0.4372(5) 0.4403(4) 0.2511(3) 0.0454(13) Uani 1 1 d . . . . .
C23 C 0.3312(5) 0.4833(4) 0.2662(3) 0.0466(13) Uani 1 1 d . . . . .
C24 C 0.2341(6) 0.4255(4) 0.2839(4) 0.0494(14) Uani 1 1 d . . . . .
C25 C 0.2288(5) 0.3305(4) 0.2850(3) 0.0452(13) Uani 1 1 d . . . . .
C26 C 0.2662(5) -0.0468(4) 0.2357(3) 0.0447(13) Uani 1 1 d . . . . .
C27 C 0.3007(6) -0.1117(4) 0.1954(3) 0.0461(13) Uani 1 1 d . . . . .
C28 C 0.3591(5) -0.1802(4) 0.2247(3) 0.0429(12) Uani 1 1 d . . . . .
C29 C 0.3955(5) -0.1818(4) 0.3019(3) 0.0436(13) Uani 1 1 d . . . . .
C30 C 0.3576(6) -0.1194(4) 0.3422(3) 0.0457(13) Uani 1 1 d . . . . .
C31 C 0.2946(5) -0.0524(4) 0.3130(3) 0.0435(13) Uani 1 1 d . . . . .
C32 C -0.1265(15) 0.3183(11) 0.3760(8) 0.151(6) Uani 1 1 d D U . . .
H32A H -0.148742 0.371549 0.353029 0.227 Uiso 1 1 calc R U . . .
H32B H -0.056224 0.336498 0.410203 0.227 Uiso 1 1 calc R U . . .
H32C H -0.190374 0.289066 0.397220 0.227 Uiso 1 1 calc R U . . .
C33 C 0.4603(11) 0.5955(8) 0.4097(5) 0.102(4) Uani 1 1 d . . . . .
H33A H 0.485513 0.636374 0.449009 0.153 Uiso 1 1 calc R U . . .
H33B H 0.447802 0.533143 0.423953 0.153 Uiso 1 1 calc R U . . .
H33C H 0.387337 0.609175 0.383644 0.153 Uiso 1 1 calc R U . . .
C34 C 0.6671(9) 0.5973(6) 0.3983(4) 0.070(2) Uani 1 1 d . . . . .
C35 C 0.6950(14) 0.5644(9) 0.4624(6) 0.120(5) Uani 1 1 d . . . . .
H35 H 0.635207 0.546336 0.487345 0.144 Uiso 1 1 calc R U . . .
C36 C 0.8119(17) 0.5579(13) 0.4900(7) 0.156(7) Uani 1 1 d . . . . .
H36 H 0.830691 0.536313 0.533658 0.187 Uiso 1 1 calc R U . . .
C37 C 0.9009(14) 0.5834(11) 0.4527(7) 0.132(5) Uani 1 1 d . . . . .
H37 H 0.979579 0.579454 0.471240 0.158 Uiso 1 1 calc R U . . .
C38 C 0.8708(9) 0.6159(6) 0.3852(5) 0.079(2) Uani 1 1 d . . . . .
C39 C 0.7518(7) 0.6230(5) 0.3586(4) 0.0601(18) Uani 1 1 d . . . . .
C40 C 0.9702(8) 0.6464(6) 0.3517(5) 0.077(2) Uani 1 1 d . . . . .
H40 H 1.045828 0.650696 0.378496 0.092 Uiso 1 1 calc R U . . .
C41 C 1.0804(7) 0.7013(6) 0.2691(6) 0.085(3) Uani 1 1 d . . . . .
H41A H 1.143455 0.677708 0.299291 0.102 Uiso 1 1 calc R U . . .
H41B H 1.097434 0.767839 0.273455 0.102 Uiso 1 1 calc R U . . .
C42 C 1.0799(8) 0.6720(6) 0.1966(6) 0.089(3) Uani 1 1 d . . . . .
H42A H 1.161591 0.682095 0.189381 0.107 Uiso 1 1 calc R U . . .
H42B H 1.050222 0.606485 0.191086 0.107 Uiso 1 1 calc R U . . .
C43 C 1.0075(7) 0.7197(6) 0.1422(5) 0.082(3) Uani 1 1 d . . . . .
H43A H 1.023138 0.785232 0.152826 0.098 Uiso 1 1 calc R U . . .
H43B H 1.031092 0.710195 0.098874 0.098 Uiso 1 1 calc R U . . .
C44 C 0.8185(8) 0.6765(5) 0.0750(4) 0.070(2) Uani 1 1 d . . . . .
H44 H 0.861513 0.688239 0.040077 0.083 Uiso 1 1 calc R U . . .
C45 C 0.6905(8) 0.6508(5) 0.0548(4) 0.0640(19) Uani 1 1 d . . . . .
C46 C 0.6425(11) 0.6374(6) -0.0161(4) 0.084(3) Uani 1 1 d . . . . .
H46 H 0.694176 0.642230 -0.046985 0.101 Uiso 1 1 calc R U . . .
C47 C 0.5223(11) 0.6175(7) -0.0399(4) 0.089(3) Uani 1 1 d . . . . .
H47 H 0.493235 0.610746 -0.086611 0.107 Uiso 1 1 calc R U . . .
C48 C 0.4436(10) 0.6073(6) 0.0050(4) 0.079(2) Uani 1 1 d . . . . .
H48 H 0.361879 0.592953 -0.011123 0.095 Uiso 1 1 calc R U . . .
C49 C 0.4882(7) 0.6186(5) 0.0743(4) 0.0605(18) Uani 1 1 d . . . . .
C50 C 0.6110(6) 0.6405(4) 0.1008(3) 0.0503(15) Uani 1 1 d . . . . .
C51 C 0.2925(7) 0.5877(7) 0.1007(5) 0.085(3) Uani 1 1 d . . . . .
H51A H 0.253543 0.595607 0.138279 0.127 Uiso 1 1 calc R U . . .
H51B H 0.269067 0.525601 0.082841 0.127 Uiso 1 1 calc R U . . .
H51C H 0.270100 0.629289 0.065705 0.127 Uiso 1 1 calc R U . . .
C52 C 0.8050(9) 0.4417(7) 0.1774(7) 0.103(4) Uani 1 1 d . . . . .
H52A H 0.745123 0.430524 0.136721 0.154 Uiso 1 1 calc R U . . .
H52B H 0.810073 0.385122 0.200507 0.154 Uiso 1 1 calc R U . . .
H52C H 0.880623 0.465745 0.165569 0.154 Uiso 1 1 calc R U . . .
C53 C 0.6197(9) 0.8623(7) 0.1664(5) 0.090(3) Uani 1 1 d D . . . .
H53A H 0.541704 0.842814 0.139485 0.135 Uiso 1 1 calc R U . . .
H53B H 0.678294 0.843093 0.143720 0.135 Uiso 1 1 calc R U . . .
H53C H 0.635009 0.928048 0.172085 0.135 Uiso 1 1 calc R U . . .
Cl5 Cl -0.0019(6) 0.4859(4) 0.0195(3) 0.1066(19) Uani 0.5 1 d G U P A -1
O24 O -0.0125(16) 0.4372(13) -0.0457(8) 0.209(13) Uani 0.5 1 d G U P A -1
O25 O -0.1173(11) 0.4814(11) 0.0371(8) 0.138(6) Uani 0.5 1 d G U P A -1
O26 O 0.0437(13) 0.5790(8) 0.0145(9) 0.121(5) Uani 0.5 1 d G U P A -1
O27 O 0.0693(13) 0.4447(11) 0.0747(8) 0.180(9) Uani 0.5 1 d G U P A -1
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'
Cl Cl 0.3639 0.7018 '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
O1 Dy1 Zn1 97.67(14) . . ?
O1 Dy1 O4 139.00(17) . . ?
O2 Dy1 Zn1 34.58(11) . . ?
O2 Dy1 O1 63.60(17) . . ?
O2 Dy1 O4 125.05(15) . . ?
O2 Dy1 O6 72.92(16) . . ?
O2 Dy1 O9 129.60(15) . . ?
O2 Dy1 O10 77.12(15) . . ?
O2 Dy1 O13 108.96(16) . . ?
O2 Dy1 O14 142.23(15) . . ?
O3 Dy1 Zn1 34.68(11) . . ?
O3 Dy1 O1 130.20(17) . . ?
O3 Dy1 O2 69.05(15) . . ?
O3 Dy1 O4 63.35(15) . . ?
O3 Dy1 O6 76.40(15) . . ?
O3 Dy1 O9 134.49(16) . . ?
O3 Dy1 O10 82.94(15) . . ?
O3 Dy1 O13 143.64(15) . . ?
O3 Dy1 O14 92.82(15) . . ?
O4 Dy1 Zn1 95.66(11) . . ?
O6 Dy1 Zn1 68.35(11) . . ?
O6 Dy1 O1 102.80(18) . . ?
O6 Dy1 O4 118.16(17) . . ?
O9 Dy1 Zn1 147.21(10) . . ?
O9 Dy1 O1 72.83(18) . . ?
O9 Dy1 O4 75.06(16) . . ?
O9 Dy1 O6 143.81(14) . . ?
O9 Dy1 O10 66.41(14) . . ?
O9 Dy1 O13 76.28(15) . . ?
O9 Dy1 O14 87.00(15) . . ?
O10 Dy1 Zn1 80.80(10) . . ?
O10 Dy1 O1 72.66(16) . . ?
O10 Dy1 O4 71.51(15) . . ?
O10 Dy1 O6 148.10(15) . . ?
O13 Dy1 Zn1 130.87(12) . . ?
O13 Dy1 O1 69.74(16) . . ?
O13 Dy1 O4 125.52(15) . . ?
O13 Dy1 O6 68.83(15) . . ?
O13 Dy1 O10 133.04(15) . . ?
O14 Dy1 Zn1 118.75(11) . . ?
O14 Dy1 O1 134.74(16) . . ?
O14 Dy1 O4 66.93(14) . . ?
O14 Dy1 O6 70.63(16) . . ?
O14 Dy1 O10 135.17(15) . . ?
O14 Dy1 O13 66.23(14) . . ?
O11 Dy2 Zn2 76.21(10) . . ?
O11 Dy2 O17 73.66(16) . . ?
O11 Dy2 O20 73.66(16) . . ?
O11 Dy2 O21 147.65(15) . . ?
O12 Dy2 Zn2 142.42(10) . . ?
O12 Dy2 O11 66.26(14) . . ?
O12 Dy2 O15 81.54(15) . 1_565 ?
O12 Dy2 O16 79.74(16) . 1_565 ?
O12 Dy2 O17 72.55(18) . . ?
O12 Dy2 O20 76.74(18) . . ?
O12 Dy2 O21 145.81(15) . . ?
O15 Dy2 Zn2 128.97(11) 1_565 . ?
O15 Dy2 O11 133.17(15) 1_565 . ?
O15 Dy2 O16 65.65(15) 1_565 1_565 ?
O15 Dy2 O17 128.89(15) 1_565 . ?
O15 Dy2 O20 66.22(14) 1_565 . ?
O15 Dy2 O21 68.64(16) 1_565 . ?
O16 Dy2 Zn2 129.35(12) 1_565 . ?
O16 Dy2 O11 133.92(15) 1_565 . ?
O16 Dy2 O17 66.84(15) 1_565 . ?
O16 Dy2 O20 128.69(15) 1_565 . ?
O16 Dy2 O21 73.09(16) 1_565 . ?
O17 Dy2 Zn2 95.82(12) . . ?
O17 Dy2 O20 141.90(18) . . ?
O18 Dy2 Zn2 33.78(10) . . ?
O18 Dy2 O11 78.61(15) . . ?
O18 Dy2 O12 130.00(16) . . ?
O18 Dy2 O15 145.87(15) . 1_565 ?
O18 Dy2 O16 103.26(16) . 1_565 ?
O18 Dy2 O17 63.88(16) . . ?
O18 Dy2 O20 126.73(15) . . ?
O18 Dy2 O21 77.27(16) . . ?
O19 Dy2 Zn2 33.55(10) . . ?
O19 Dy2 O11 78.02(15) . . ?
O19 Dy2 O12 132.17(16) . . ?
O19 Dy2 O15 103.03(15) . 1_565 ?
O19 Dy2 O16 146.00(15) . 1_565 ?
O19 Dy2 O17 127.10(16) . . ?
O19 Dy2 O18 67.33(14) . . ?
O19 Dy2 O20 62.99(15) . . ?
O19 Dy2 O21 72.96(15) . . ?
O20 Dy2 Zn2 94.93(11) . . ?
O21 Dy2 Zn2 71.74(11) . . ?
O21 Dy2 O17 113.51(17) . . ?
O21 Dy2 O20 104.58(17) . . ?
O2 Zn1 Dy1 40.48(12) . . ?
O2 Zn1 O3 79.70(17) . . ?
O2 Zn1 O5 83.15(18) . . ?
O2 Zn1 O8 84.4(2) . . ?
O2 Zn1 N1 91.0(2) . . ?
O2 Zn1 N2 166.3(2) . . ?
O3 Zn1 Dy1 39.48(11) . . ?
O3 Zn1 O5 90.56(18) . . ?
O3 Zn1 O8 87.8(2) . . ?
O3 Zn1 N1 170.3(2) . . ?
O3 Zn1 N2 89.3(2) . . ?
O5 Zn1 Dy1 82.43(13) . . ?
O8 Zn1 Dy1 88.5(2) . . ?
O8 Zn1 O5 167.5(2) . . ?
N1 Zn1 Dy1 131.0(2) . . ?
N1 Zn1 O5 85.6(2) . . ?
N1 Zn1 O8 94.1(3) . . ?
N2 Zn1 Dy1 127.48(19) . . ?
N2 Zn1 O5 88.8(2) . . ?
N2 Zn1 O8 103.6(3) . . ?
N2 Zn1 N1 99.4(3) . . ?
O18 Zn2 Dy2 39.05(12) . . ?
O18 Zn2 O22 90.1(2) . . ?
O19 Zn2 Dy2 38.71(11) . . ?
O19 Zn2 O18 77.76(17) . . ?
O19 Zn2 O22 90.8(2) . . ?
O22 Zn2 Dy2 90.94(17) . . ?
N4 Zn2 Dy2 128.8(2) . . ?
N4 Zn2 O18 90.4(2) . . ?
N4 Zn2 O19 165.3(2) . . ?
N4 Zn2 O22 97.9(3) . . ?
N5 Zn2 Dy2 126.5(2) . . ?
N5 Zn2 O18 159.2(2) . . ?
N5 Zn2 O19 89.9(2) . . ?
N5 Zn2 O22 107.0(2) . . ?
N5 Zn2 N4 98.7(3) . . ?
C1 O1 Dy1 126.5(6) . . ?
C2 O1 Dy1 116.8(4) . . ?
C2 O1 C1 116.6(6) . . ?
Zn1 O2 Dy1 104.94(17) . . ?
C7 O2 Dy1 127.8(5) . . ?
C7 O2 Zn1 124.8(5) . . ?
Zn1 O3 Dy1 105.83(17) . . ?
C18 O3 Dy1 128.3(4) . . ?
C18 O3 Zn1 123.4(4) . . ?
C17 O4 Dy1 117.0(4) . . ?
C17 O4 C19 115.9(6) . . ?
C19 O4 Dy1 125.3(5) . . ?
N3 O5 Zn1 125.2(4) . . ?
N3 O6 Dy1 136.9(4) . . ?
Zn1 O8 H8 104.1 . . ?
C32 O8 Zn1 131.8(9) . . ?
C32 O8 H8 104.0 . . ?
C20 O9 Dy1 121.8(4) . . ?
C25 O10 Dy1 120.9(4) . . ?
C22 O11 Dy2 120.2(4) . . ?
C23 O12 Dy2 122.5(4) . . ?
C26 O13 Dy1 120.7(4) . . ?
C31 O14 Dy1 121.0(4) . . ?
C28 O15 Dy2 121.5(4) . 1_545 ?
C29 O16 Dy2 121.1(4) . 1_545 ?
C33 O17 Dy2 124.4(6) . . ?
C34 O17 Dy2 117.5(4) . . ?
C34 O17 C33 117.9(7) . . ?
Zn2 O18 Dy2 107.17(18) . . ?
C39 O18 Dy2 126.1(5) . . ?
C39 O18 Zn2 121.6(5) . . ?
Zn2 O19 Dy2 107.74(18) . . ?
C50 O19 Dy2 127.0(4) . . ?
C50 O19 Zn2 124.7(4) . . ?
C49 O20 Dy2 117.4(4) . . ?
C49 O20 C51 116.5(6) . . ?
C51 O20 Dy2 123.9(5) . . ?
Dy2 O21 H21 126.0 . . ?
C53 O21 Dy2 120.8(5) . . ?
C53 O21 H21 107.6 . . ?
Zn2 O22 H22 104.6 . . ?
C52 O22 Zn2 129.2(7) . . ?
C52 O22 H22 104.5 . . ?
C8 N1 Zn1 121.7(6) . . ?
C8 N1 C9 118.2(8) . . ?
C9 N1 Zn1 120.1(6) . . ?
C11 N2 Zn1 117.7(6) . . ?
C12 N2 Zn1 124.7(5) . . ?
C12 N2 C11 117.6(7) . . ?
O5 N3 O7 115.1(6) . . ?
O6 N3 O5 124.0(6) . . ?
O6 N3 O7 120.9(6) . . ?
C40 N4 Zn2 122.3(6) . . ?
C40 N4 C41 116.9(8) . . ?
C41 N4 Zn2 120.6(6) . . ?
C43 N5 Zn2 119.9(6) . . ?
C44 N5 Zn2 124.6(5) . . ?
C44 N5 C43 115.5(7) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 125.5(9) . . ?
C3 C2 C7 120.8(9) . . ?
C7 C2 O1 113.7(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(11) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(9) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(10) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 117.2(10) . . ?
C5 C6 C8 119.3(9) . . ?
C7 C6 C8 123.4(7) . . ?
O2 C7 C2 117.5(7) . . ?
O2 C7 C6 123.6(7) . . ?
C2 C7 C6 118.9(7) . . ?
N1 C8 C6 129.9(8) . . ?
N1 C8 H8A 115.0 . . ?
C6 C8 H8A 115.0 . . ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
N1 C9 C10 112.8(7) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C9 C10 C11 114.5(7) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
N2 C11 C10 112.4(7) . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 H12 116.5 . . ?
N2 C12 C13 127.1(7) . . ?
C13 C12 H12 116.5 . . ?
C14 C13 C12 118.2(7) . . ?
C18 C13 C12 124.0(6) . . ?
C18 C13 C14 117.8(8) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(8) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(8) . . ?
C17 C16 H16 120.7 . . ?
O4 C17 C18 113.2(5) . . ?
C16 C17 O4 124.5(7) . . ?
C16 C17 C18 122.3(7) . . ?
O3 C18 C13 123.6(7) . . ?
O3 C18 C17 117.7(6) . . ?
C17 C18 C13 118.7(6) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O9 C20 C21 125.5(6) . . ?
O9 C20 C25 115.2(5) . . ?
C21 C20 C25 119.3(5) . . ?
C20 C21 Cl3 119.6(5) . . ?
C22 C21 Cl3 118.7(5) . . ?
C22 C21 C20 121.7(6) . . ?
O11 C22 C21 125.6(6) . . ?
O11 C22 C23 114.8(5) . . ?
C21 C22 C23 119.6(5) . . ?
O12 C23 C22 115.4(5) . . ?
O12 C23 C24 126.0(6) . . ?
C24 C23 C22 118.5(5) . . ?
C23 C24 Cl4 119.8(5) . . ?
C23 C24 C25 121.3(6) . . ?
C25 C24 Cl4 118.9(5) . . ?
O10 C25 C20 115.1(5) . . ?
O10 C25 C24 125.3(6) . . ?
C24 C25 C20 119.6(5) . . ?
O13 C26 C27 125.3(6) . . ?
O13 C26 C31 115.7(5) . . ?
C27 C26 C31 119.0(5) . . ?
C26 C27 Cl1 119.5(5) . . ?
C28 C27 Cl1 119.4(5) . . ?
C28 C27 C26 121.1(6) . . ?
O15 C28 C27 124.9(6) . . ?
O15 C28 C29 115.1(5) . . ?
C27 C28 C29 120.0(5) . . ?
O16 C29 C28 115.4(5) . . ?
O16 C29 C30 125.8(6) . . ?
C30 C29 C28 118.8(5) . . ?
C29 C30 Cl2 119.3(5) . . ?
C31 C30 Cl2 119.5(5) . . ?
C31 C30 C29 121.2(6) . . ?
O14 C31 C26 115.5(5) . . ?
O14 C31 C30 124.9(6) . . ?
C30 C31 C26 119.6(5) . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O17 C33 H33A 109.5 . . ?
O17 C33 H33B 109.5 . . ?
O17 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 O17 123.5(9) . . ?
C35 C34 C39 122.2(10) . . ?
C39 C34 O17 114.3(6) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(12) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(10) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(12) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C40 115.6(10) . . ?
C39 C38 C37 119.4(11) . . ?
C39 C38 C40 124.8(8) . . ?
O18 C39 C34 118.0(7) . . ?
O18 C39 C38 123.4(8) . . ?
C34 C39 C38 118.6(7) . . ?
N4 C40 C38 127.4(8) . . ?
N4 C40 H40 116.3 . . ?
C38 C40 H40 116.3 . . ?
N4 C41 H41A 109.2 . . ?
N4 C41 H41B 109.2 . . ?
N4 C41 C42 112.2(7) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C41 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C43 C42 C41 116.0(7) . . ?
C43 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
N5 C43 C42 111.3(7) . . ?
N5 C43 H43A 109.4 . . ?
N5 C43 H43B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
N5 C44 H44 116.5 . . ?
N5 C44 C45 127.1(6) . . ?
C45 C44 H44 116.5 . . ?
C46 C45 C44 117.8(7) . . ?
C50 C45 C44 123.9(7) . . ?
C50 C45 C46 118.3(8) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(9) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(8) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.1(9) . . ?
C49 C48 H48 120.4 . . ?
O20 C49 C48 124.5(8) . . ?
O20 C49 C50 113.1(6) . . ?
C48 C49 C50 122.3(8) . . ?
O19 C50 C45 124.3(7) . . ?
O19 C50 C49 117.4(6) . . ?
C49 C50 C45 118.2(7) . . ?
O20 C51 H51A 109.5 . . ?
O20 C51 H51B 109.5 . . ?
O20 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O22 C52 H52A 109.5 . . ?
O22 C52 H52B 109.5 . . ?
O22 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O21 C53 H53A 109.5 . . ?
O21 C53 H53B 109.5 . . ?
O21 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O25 Cl5 O24 110.1 . . ?
O25 Cl5 O27 106.3 . . ?
O26 Cl5 O24 110.2 . . ?
O26 Cl5 O25 106.7 . . ?
O26 Cl5 O27 111.5 . . ?
O27 Cl5 O24 111.9 . . ?
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
Dy1 Zn1 3.4405(9) . ?
Dy1 O1 2.561(5) . ?
Dy1 O2 2.312(4) . ?
Dy1 O3 2.274(4) . ?
Dy1 O4 2.601(4) . ?
Dy1 O6 2.524(4) . ?
Dy1 O9 2.357(4) . ?
Dy1 O10 2.399(4) . ?
Dy1 O13 2.387(4) . ?
Dy1 O14 2.380(4) . ?
Dy2 Zn2 3.5145(9) . ?
Dy2 O11 2.428(4) . ?
Dy2 O12 2.358(4) . ?
Dy2 O15 2.381(4) 1_565 ?
Dy2 O16 2.411(4) 1_565 ?
Dy2 O17 2.543(5) . ?
Dy2 O18 2.317(4) . ?
Dy2 O19 2.308(4) . ?
Dy2 O20 2.567(5) . ?
Dy2 O21 2.494(4) . ?
Zn1 O2 2.021(4) . ?
Zn1 O3 2.035(4) . ?
Zn1 O5 2.333(5) . ?
Zn1 O8 2.213(6) . ?
Zn1 N1 2.049(6) . ?
Zn1 N2 2.036(6) . ?
Zn2 O18 2.045(4) . ?
Zn2 O19 2.039(4) . ?
Zn2 O22 2.104(6) . ?
Zn2 N4 2.035(7) . ?
Zn2 N5 2.024(6) . ?
Cl1 C27 1.736(6) . ?
Cl2 C30 1.732(6) . ?
Cl3 C21 1.726(6) . ?
Cl4 C24 1.721(6) . ?
O1 C1 1.434(9) . ?
O1 C2 1.411(10) . ?
O2 C7 1.322(8) . ?
O3 C18 1.349(7) . ?
O4 C17 1.384(9) . ?
O4 C19 1.446(9) . ?
O5 N3 1.256(7) . ?
O6 N3 1.242(7) . ?
O7 N3 1.256(8) . ?
O8 H8 0.8501 . ?
O8 C32 1.377(9) . ?
O9 C20 1.273(7) . ?
O10 C25 1.262(7) . ?
O11 C22 1.259(7) . ?
O12 C23 1.253(7) . ?
O13 C26 1.249(8) . ?
O14 C31 1.255(7) . ?
O15 C28 1.262(7) . ?
O16 C29 1.251(7) . ?
O17 C33 1.459(10) . ?
O17 C34 1.391(10) . ?
O18 C39 1.336(8) . ?
O19 C50 1.323(8) . ?
O20 C49 1.369(10) . ?
O20 C51 1.441(9) . ?
O21 H21 0.8638 . ?
O21 C53 1.478(9) . ?
O22 H22 0.8501 . ?
O22 C52 1.385(11) . ?
N1 C8 1.253(12) . ?
N1 C9 1.455(11) . ?
N2 C11 1.466(10) . ?
N2 C12 1.279(11) . ?
N4 C40 1.267(12) . ?
N4 C41 1.467(11) . ?
N5 C43 1.471(10) . ?
N5 C44 1.286(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.377(11) . ?
C2 C7 1.395(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.353(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(12) . ?
C6 C7 1.413(11) . ?
C6 C8 1.445(14) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.525(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.529(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.440(12) . ?
C13 C14 1.424(11) . ?
C13 C18 1.404(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.350(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(10) . ?
C17 C18 1.402(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.388(9) . ?
C20 C25 1.527(9) . ?
C21 C22 1.380(8) . ?
C22 C23 1.548(8) . ?
C23 C24 1.394(8) . ?
C24 C25 1.395(8) . ?
C26 C27 1.403(8) . ?
C26 C31 1.522(9) . ?
C27 C28 1.381(9) . ?
C28 C29 1.523(9) . ?
C29 C30 1.397(8) . ?
C30 C31 1.393(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.372(12) . ?
C34 C39 1.377(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.38(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.38(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.433(14) . ?
C38 C39 1.404(12) . ?
C38 C40 1.444(14) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.509(15) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.499(15) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9300 . ?
C44 C45 1.447(12) . ?
C45 C46 1.423(12) . ?
C45 C50 1.408(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.368(15) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(15) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(11) . ?
C49 C50 1.406(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
Cl5 O24 1.461(10) . ?
Cl5 O25 1.434(9) . ?
Cl5 O26 1.398(9) . ?
Cl5 O27 1.450(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
Dy1 O1 C2 C3 172.9(8) . . . . ?
Dy1 O1 C2 C7 -6.6(8) . . . . ?
Dy1 O2 C7 C2 5.8(8) . . . . ?
Dy1 O2 C7 C6 -177.3(5) . . . . ?
Dy1 O3 C18 C13 -174.6(4) . . . . ?
Dy1 O3 C18 C17 4.9(8) . . . . ?
Dy1 O4 C17 C16 174.3(6) . . . . ?
Dy1 O4 C17 C18 -6.0(6) . . . . ?
Dy1 O6 N3 O5 -25.6(10) . . . . ?
Dy1 O6 N3 O7 155.5(6) . . . . ?
Dy1 O9 C20 C21 -172.7(5) . . . . ?
Dy1 O9 C20 C25 7.6(8) . . . . ?
Dy1 O10 C25 C20 -4.6(7) . . . . ?
Dy1 O10 C25 C24 174.9(5) . . . . ?
Dy1 O13 C26 C27 172.4(5) . . . . ?
Dy1 O13 C26 C31 -9.2(7) . . . . ?
Dy1 O14 C31 C26 5.2(7) . . . . ?
Dy1 O14 C31 C30 -176.0(5) . . . . ?
Dy2 O11 C22 C21 -176.1(5) . . . . ?
Dy2 O11 C22 C23 3.4(8) . . . . ?
Dy2 O12 C23 C22 -9.2(8) . . . . ?
Dy2 O12 C23 C24 171.2(5) . . . . ?
Dy2 O15 C28 C27 166.9(5) 1_545 . . . ?
Dy2 O15 C28 C29 -12.8(7) 1_545 . . . ?
Dy2 O16 C29 C28 3.1(7) 1_545 . . . ?
Dy2 O16 C29 C30 -177.3(5) 1_545 . . . ?
Dy2 O17 C34 C35 -176.5(9) . . . . ?
Dy2 O17 C34 C39 3.3(9) . . . . ?
Dy2 O18 C39 C34 -5.1(9) . . . . ?
Dy2 O18 C39 C38 176.0(6) . . . . ?
Dy2 O19 C50 C45 169.3(5) . . . . ?
Dy2 O19 C50 C49 -8.5(8) . . . . ?
Dy2 O20 C49 C48 -168.9(6) . . . . ?
Dy2 O20 C49 C50 13.5(7) . . . . ?
Zn1 O2 C7 C2 165.2(5) . . . . ?
Zn1 O2 C7 C6 -17.8(8) . . . . ?
Zn1 O3 C18 C13 25.5(8) . . . . ?
Zn1 O3 C18 C17 -154.9(4) . . . . ?
Zn1 O5 N3 O6 17.1(9) . . . . ?
Zn1 O5 N3 O7 -163.9(5) . . . . ?
Zn1 N1 C8 C6 4.5(12) . . . . ?
Zn1 N1 C9 C10 35.0(9) . . . . ?
Zn1 N2 C11 C10 -42.7(8) . . . . ?
Zn1 N2 C12 C13 -4.0(11) . . . . ?
Zn2 O18 C39 C34 -156.3(6) . . . . ?
Zn2 O18 C39 C38 24.8(9) . . . . ?
Zn2 O19 C50 C45 -20.3(9) . . . . ?
Zn2 O19 C50 C49 161.9(4) . . . . ?
Zn2 N4 C40 C38 -7.3(12) . . . . ?
Zn2 N4 C41 C42 -30.1(9) . . . . ?
Zn2 N5 C43 C42 36.2(9) . . . . ?
Zn2 N5 C44 C45 7.6(12) . . . . ?
Cl1 C27 C28 O15 -1.1(9) . . . . ?
Cl1 C27 C28 C29 178.7(4) . . . . ?
Cl2 C30 C31 O14 -0.5(9) . . . . ?
Cl2 C30 C31 C26 178.3(4) . . . . ?
Cl3 C21 C22 O11 -0.7(10) . . . . ?
Cl3 C21 C22 C23 180.0(5) . . . . ?
Cl4 C24 C25 O10 1.4(10) . . . . ?
Cl4 C24 C25 C20 -179.1(5) . . . . ?
O1 C2 C3 C4 178.7(10) . . . . ?
O1 C2 C7 O2 1.4(9) . . . . ?
O1 C2 C7 C6 -175.7(6) . . . . ?
O4 C17 C18 O3 1.6(8) . . . . ?
O4 C17 C18 C13 -178.8(5) . . . . ?
O9 C20 C21 Cl3 -0.5(10) . . . . ?
O9 C20 C21 C22 -178.9(7) . . . . ?
O9 C20 C25 O10 -1.8(9) . . . . ?
O9 C20 C25 C24 178.7(6) . . . . ?
O11 C22 C23 O12 3.6(9) . . . . ?
O11 C22 C23 C24 -176.7(6) . . . . ?
O12 C23 C24 Cl4 -1.9(11) . . . . ?
O12 C23 C24 C25 176.7(7) . . . . ?
O13 C26 C27 Cl1 -4.7(9) . . . . ?
O13 C26 C27 C28 178.7(6) . . . . ?
O13 C26 C31 O14 2.7(8) . . . . ?
O13 C26 C31 C30 -176.3(6) . . . . ?
O15 C28 C29 O16 6.2(8) . . . . ?
O15 C28 C29 C30 -173.4(5) . . . . ?
O16 C29 C30 Cl2 -2.2(9) . . . . ?
O16 C29 C30 C31 176.1(6) . . . . ?
O17 C34 C35 C36 -178.8(13) . . . . ?
O17 C34 C39 O18 0.6(10) . . . . ?
O17 C34 C39 C38 179.6(7) . . . . ?
O20 C49 C50 O19 -4.6(9) . . . . ?
O20 C49 C50 C45 177.5(6) . . . . ?
N1 C9 C10 C11 -71.5(10) . . . . ?
N2 C12 C13 C14 169.5(7) . . . . ?
N2 C12 C13 C18 -11.9(12) . . . . ?
N4 C41 C42 C43 72.2(9) . . . . ?
N5 C44 C45 C46 -174.3(8) . . . . ?
N5 C44 C45 C50 7.2(13) . . . . ?
C1 O1 C2 C3 -10.9(12) . . . . ?
C1 O1 C2 C7 169.7(7) . . . . ?
C2 C3 C4 C5 -3.1(18) . . . . ?
C3 C2 C7 O2 -178.1(8) . . . . ?
C3 C2 C7 C6 4.8(12) . . . . ?
C3 C4 C5 C6 5.1(18) . . . . ?
C4 C5 C6 C7 -2.0(14) . . . . ?
C4 C5 C6 C8 -177.8(10) . . . . ?
C5 C6 C7 O2 -179.8(7) . . . . ?
C5 C6 C7 C2 -2.8(10) . . . . ?
C5 C6 C8 N1 -172.8(9) . . . . ?
C7 C2 C3 C4 -1.8(16) . . . . ?
C7 C6 C8 N1 11.7(13) . . . . ?
C8 N1 C9 C10 -144.6(8) . . . . ?
C8 C6 C7 O2 -4.2(11) . . . . ?
C8 C6 C7 C2 172.7(7) . . . . ?
C9 N1 C8 C6 -176.0(8) . . . . ?
C9 C10 C11 N2 76.7(9) . . . . ?
C11 N2 C12 C13 179.5(7) . . . . ?
C12 N2 C11 C10 134.1(8) . . . . ?
C12 C13 C14 C15 -179.5(8) . . . . ?
C12 C13 C18 O3 -0.1(10) . . . . ?
C12 C13 C18 C17 -179.7(6) . . . . ?
C13 C14 C15 C16 -2.2(14) . . . . ?
C14 C13 C18 O3 178.4(6) . . . . ?
C14 C13 C18 C17 -1.1(9) . . . . ?
C14 C15 C16 C17 1.8(13) . . . . ?
C15 C16 C17 O4 178.5(7) . . . . ?
C15 C16 C17 C18 -1.1(11) . . . . ?
C16 C17 C18 O3 -178.7(6) . . . . ?
C16 C17 C18 C13 0.9(10) . . . . ?
C18 C13 C14 C15 1.8(12) . . . . ?
C19 O4 C17 C16 9.0(10) . . . . ?
C19 O4 C17 C18 -171.3(7) . . . . ?
C20 C21 C22 O11 177.7(7) . . . . ?
C20 C21 C22 C23 -1.7(11) . . . . ?
C21 C20 C25 O10 178.4(6) . . . . ?
C21 C20 C25 C24 -1.1(10) . . . . ?
C21 C22 C23 O12 -177.0(6) . . . . ?
C21 C22 C23 C24 2.7(10) . . . . ?
C22 C23 C24 Cl4 178.4(5) . . . . ?
C22 C23 C24 C25 -3.0(10) . . . . ?
C23 C24 C25 O10 -177.2(7) . . . . ?
C23 C24 C25 C20 2.3(10) . . . . ?
C25 C20 C21 Cl3 179.3(5) . . . . ?
C25 C20 C21 C22 0.9(11) . . . . ?
C26 C27 C28 O15 175.5(6) . . . . ?
C26 C27 C28 C29 -4.7(9) . . . . ?
C27 C26 C31 O14 -178.8(5) . . . . ?
C27 C26 C31 C30 2.2(8) . . . . ?
C27 C28 C29 O16 -173.6(6) . . . . ?
C27 C28 C29 C30 6.9(8) . . . . ?
C28 C29 C30 Cl2 177.3(4) . . . . ?
C28 C29 C30 C31 -4.3(9) . . . . ?
C29 C30 C31 O14 -178.8(6) . . . . ?
C29 C30 C31 C26 0.0(9) . . . . ?
C31 C26 C27 Cl1 176.9(4) . . . . ?
C31 C26 C27 C28 0.3(9) . . . . ?
C33 O17 C34 C35 9.5(13) . . . . ?
C33 O17 C34 C39 -170.7(7) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C35 C34 C39 O18 -179.6(9) . . . . ?
C35 C34 C39 C38 -0.6(14) . . . . ?
C35 C36 C37 C38 0(3) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C36 C37 C38 C40 176.3(14) . . . . ?
C37 C38 C39 O18 178.2(10) . . . . ?
C37 C38 C39 C34 -0.7(14) . . . . ?
C37 C38 C40 N4 171.3(10) . . . . ?
C39 C34 C35 C36 1(2) . . . . ?
C39 C38 C40 N4 -13.9(15) . . . . ?
C40 N4 C41 C42 145.6(8) . . . . ?
C40 C38 C39 O18 3.6(14) . . . . ?
C40 C38 C39 C34 -175.3(8) . . . . ?
C41 N4 C40 C38 177.1(8) . . . . ?
C41 C42 C43 N5 -75.8(9) . . . . ?
C43 N5 C44 C45 -175.0(8) . . . . ?
C44 N5 C43 C42 -141.4(8) . . . . ?
C44 C45 C46 C47 -176.7(8) . . . . ?
C44 C45 C50 O19 -0.2(11) . . . . ?
C44 C45 C50 C49 177.6(7) . . . . ?
C45 C46 C47 C48 -1.8(15) . . . . ?
C46 C45 C50 O19 -178.6(7) . . . . ?
C46 C45 C50 C49 -0.8(10) . . . . ?
C46 C47 C48 C49 0.8(14) . . . . ?
C47 C48 C49 O20 -177.2(8) . . . . ?
C47 C48 C49 C50 0.2(12) . . . . ?
C48 C49 C50 O19 177.8(7) . . . . ?
C48 C49 C50 C45 -0.2(10) . . . . ?
C50 C45 C46 C47 1.8(13) . . . . ?
C51 O20 C49 C48 -4.9(11) . . . . ?
C51 O20 C49 C50 177.5(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.113 0.000 0.000 295.9 68.4 ?
2 0.325 0.668 0.533 69.6 15.1 ?
3 0.675 0.332 0.467 69.6 12.7 ?
