# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_210708h
_database_code_depnum_ccdc_archive 'CCDC 2205298'
loop_
_audit_author_name
_audit_author_address
'Theocharis Stamatatos'
;University of Patras
Greece
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H48 Dy2 N14 O8, 4(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C46 H56 Cl4 Dy2 N14 O26'
_chemical_formula_weight         1687.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         DyCN
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7041(3)
_cell_length_b                   11.8358(2)
_cell_length_c                   12.0835(2)
_cell_angle_alpha                83.959(2)
_cell_angle_beta                 88.819(2)
_cell_angle_gamma                65.389(2)
_cell_volume                     1512.88(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    34749
_cell_measurement_temperature    173.00(2)
_cell_measurement_theta_max      76.2460
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   0.576
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    15.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1439
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45553
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.680
_diffrn_ambient_temperature      173.00(2)
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -69.00   1.00    0.10    --  -48.45 141.00 113.00   27
  2  ω    -86.00 -59.00   1.00    0.10    --  -48.45 129.00 -58.00   27
  3  ω     26.00 120.00   1.00    0.10    --   48.45  77.00 -30.00   94
  4  ω    -27.00  26.00   1.00    0.10    --  -48.45  19.00  60.00   53
  5  ω    -89.00 -29.00   1.00    0.10    --  -86.25 129.00 -58.00   60
  6  ω    -26.00  25.00   1.00    0.10    --  -48.45  19.00 -30.00   51
  7  ω     90.00 168.00   1.00    0.10    --  106.49  77.00 -60.00   78
  8  ω     94.00 178.00   1.00    0.10    --  106.49  19.00  90.00   84
  9  ω    100.00 176.00   1.00    0.10    --  106.49 125.00-120.00   76
 10  ω    121.00 177.00   1.00    0.10    --  106.49 129.00 -58.00   56
 11  ω    119.00 145.00   1.00    0.10    --  106.49 141.00 113.00   26
 12  ω     84.00 117.00   1.00    0.10    --  106.49 141.00 113.00   33
 13  ω     34.00  66.00   1.00    0.10    --  106.49 -57.00  60.00   32
 14  ω     38.00  87.00   1.00    0.10    --   48.45-129.00-132.00   49
 15  ω     50.00  96.00   1.00    0.10    --   48.45-141.00  55.00   46
 16  ω     36.00  94.00   1.00    0.10    --  106.49 -77.00 -90.00   58
 17  ω     34.00  71.00   1.00    0.10    --  106.49 -99.00 -90.00   37
 18  ω     71.00 114.00   1.00    0.10    --  106.49-129.00-132.00   43
 19  ω     35.00 111.00   1.00    0.10    --  106.49-125.00-180.00   76
 20  ω     34.00 111.00   1.00    0.10    --  106.49-125.00 -90.00   77
 21  ω     74.00 104.00   1.00    0.10    --  106.49 -99.00 -90.00   30
 22  ω     96.00 122.00   1.00    0.10    --  106.49-141.00  55.00   26
 23  ω     35.00 109.00   1.00    0.10    --  106.49-125.00  60.00   74
 24  ω     35.00  96.00   1.00    0.10    --  106.49 -99.00  60.00   61
 25  ω   -159.00 -73.00   1.00    0.10    --  -86.25 -38.00 -90.00   86
 26  ω   -139.00-114.00   1.00    0.10    --  -86.25-129.00-132.00   25
 27  ω   -117.00 -73.00   1.00    0.10    --  -48.45-129.00-132.00   44
 28  ω   -109.00 -71.00   1.00    0.10    --  -48.45-141.00  55.00   38
 29  ω   -140.00 -77.00   1.00    0.10    --  -86.25-141.00  55.00   63
 30  ω   -159.00 -71.00   1.00    0.10    --  -86.25 -57.00  60.00   88
 31  ω     50.00  94.00   1.00    0.10    --   48.45  38.00-150.00   44
 32  ω    -11.00  32.00   1.00    0.10    --   18.00  91.00  97.50   43
 33  ω     -7.00  20.00   1.00    0.10    --   26.00  98.00 -94.50   27
 34  ω     10.00  35.00   1.00    0.10    --   38.00  89.00 117.29   25
 35  ω      7.00  32.00   1.00    0.10    --   38.00  94.00   8.86   25
 36  ω     17.00  42.00   1.00    0.10    --   46.00  90.00 176.84   25
 37  ω    -69.00 -40.00   1.00    0.10    --  -48.45 -19.00 -30.00   29
 38  ω   -123.00 -83.00   1.00    0.10    --  -48.45 -19.00 -30.00   40
 39  ω    -52.00 -26.00   1.00    0.10    --  -48.45 -77.00  90.00   26
 40  ω    -51.00 -26.00   1.00    0.10    --  -48.45 -77.00 150.00   25
 41  ω    -64.00 -36.00   1.00    0.10    --  -48.45 -19.00-150.00   28
 42  ω     36.00  62.00   1.00    0.10    --   48.45  38.00  30.00   26
 43  ω     69.00  97.00   1.00    0.10    --   48.45  38.00  30.00   28
 44  ω     27.00  53.00   1.00    0.10    --   50.00  77.00 -78.02   26
 45  ω     33.00  62.00   1.00    0.10    --   54.00  74.00 176.46   29
 46  ω     91.00 116.00   1.00    0.10    --   54.00  76.00 134.28   25
 47  ω     33.00  59.00   1.00    0.10    --   54.00  76.00 134.28   26
 48  ω     32.00  58.00   1.00    0.10    --   54.00  75.00 -66.57   26
 49  ω    -64.00 -38.00   1.00    0.10    --  -58.00 -74.00   5.10   26
 50  ω     38.00  64.00   1.00    0.10    --   58.00  74.00 -17.10   26
 51  ω     39.00  65.00   1.00    0.10    --   58.00  72.00 -38.17   26
 52  ω    -67.00 -42.00   1.00    0.10    --  -62.00 -69.00  49.88   25
 53  ω   -113.00 -88.00   1.00    0.10    --  -62.00 -69.00  49.88   25
 54  ω    -65.00 -39.00   1.00    0.10    --  -62.00 -76.00-153.27   26
 55  ω     40.00  65.00   1.00    0.10    --   62.00  75.00-140.58   25
 56  ω     41.00  66.00   1.00    0.10    --   62.00  74.00  79.85   25
 57  ω     40.00  65.00   1.00    0.10    --   62.00  76.00-122.57   25
 58  ω     41.00  67.00   1.00    0.10    --   62.00  73.00  27.25   26
 59  ω    -72.00 -46.00   1.00    0.10    --  -66.00 -69.00  36.23   26
 60  ω    -70.00 -45.00   1.00    0.10    --  -66.00 -72.00 -36.74   25
 61  ω    -71.00 -46.00   1.00    0.10    --  -66.00 -69.00-178.22   25
 62  ω    -72.00 -47.00   1.00    0.10    --  -66.00 -68.00 154.28   25
 63  ω     45.00  71.00   1.00    0.10    --   66.00  73.00 -88.90   26
 64  ω     44.00  70.00   1.00    0.10    --   66.00  76.00-119.01   26
 65  ω    -76.00 -50.00   1.00    0.10    --  -70.00 -69.00 131.58   26
 66  ω    -78.00 -53.00   1.00    0.10    --  -74.00 -72.00 136.73   25
 67  ω     52.00  78.00   1.00    0.10    --   74.00  76.00 117.60   26
 68  ω    -82.00 -56.00   1.00    0.10    --  -74.00 -66.00 171.35   26
 69  ω    -81.00 -55.00   1.00    0.10    --  -74.00 -69.00  -2.51   26
 70  ω    -86.00 -55.00   1.00    0.10    --  -74.00 -69.00  67.54   31
 71  ω    -79.00 -53.00   1.00    0.10    --  -74.00 -73.00 120.67   26
 72  ω    -78.00 -52.00   1.00    0.10    --  -74.00 -74.00 104.28   26
 73  ω    -83.00 -57.00   1.00    0.10    --  -74.00 -64.00 -88.83   26
 74  ω    -85.00 -60.00   1.00    0.10    --  -78.00 -68.00   7.77   25
 75  ω    -88.00 -62.00   1.00    0.10    --  -78.00 -64.00 160.58   26
 76  ω    -86.00 -60.00   1.00    0.10    --  -82.00 -74.00 100.82   26
 77  ω    -85.00 -60.00   1.00    0.10    --  -82.00 -74.00 -93.31   25
 78  ω   -152.00-127.00   1.00    0.10    --  -82.00 -74.00 -93.31   25
 79  ω   -149.00-122.00   1.00    0.10    --  -86.00 -69.00   4.69   27
 80  ω    -92.00 -66.00   1.00    0.10    --  -86.00 -69.00   4.69   26
 81  ω   -125.00-100.00   1.00    0.10    --  -86.25 -72.00 -18.05   25
 82  ω    -91.00 -63.00   1.00    0.10    --  -86.25 -77.00-180.00   28
 83  ω   -126.00 -64.00   1.00    0.10    --  -86.25 -77.00 -30.00   62
 84  ω    -93.00 -68.00   1.00    0.10    --  -86.25 -66.00 -92.49   25
 85  ω   -153.00-127.00   1.00    0.10    --  -86.25 -77.00-180.00   26
 86  ω   -144.00-118.00   1.00    0.10    --  -86.25 -66.00 -92.49   26
 87  ω   -155.00-130.00   1.00    0.10    --  -86.25 -57.00 120.00   25
 88  ω    -90.00 -64.00   1.00    0.10    --  -86.25 -76.00  79.74   26
 89  ω    -92.00 -67.00   1.00    0.10    --  -86.25 -72.00 -58.95   25
 90  ω    -93.00 -66.00   1.00    0.10    --  -86.25 -75.00  51.75   27
 91  ω   -115.00 -66.00   1.00    0.10    --  -86.25 -74.00 168.41   49
 92  ω    -91.00 -65.00   1.00    0.10    --  -86.25 -73.00-108.17   26
 93  ω    -89.00 -63.00   1.00    0.10    --  -86.25 -77.00 150.00   26
 94  ω    -99.00 -71.00   1.00    0.10    --  -86.25 -63.00  90.72   28
 95  ω   -100.00 -67.00   1.00    0.10    --  -86.25 -72.00 130.03   33
 96  ω   -127.00-101.00   1.00    0.10    --  -86.25 -75.00  51.75   26
 97  ω   -148.00-122.00   1.00    0.10    --  -86.25 -63.00  90.72   26
 98  ω   -155.00-130.00   1.00    0.10    --  -86.25 -72.00 130.03   25
 99  ω   -111.00 -65.00   1.00    0.10    --  -86.25 -77.00-150.00   46
100  ω    -92.00 -65.00   1.00    0.10    --  -86.25 -74.00  31.48   27
101  ω    -94.00 -69.00   1.00    0.10    --  -86.25 -66.00 -55.61   25
102  ω    -90.00 -65.00   1.00    0.10    --  -86.25 -73.00   1.21   25
103  ω    -92.00 -67.00   1.00    0.10    --  -86.25 -77.00 -90.00   25
104  ω    -92.00 -64.00   1.00    0.10    --  -86.25 -77.00-120.00   28
105  ω   -140.00-114.00   1.00    0.10    --  -86.25 -77.00-120.00   26
106  ω    -98.00 -66.00   1.00    0.10    --  -86.25 -72.00 -26.90   32
107  ω    -96.00 -71.00   1.00    0.10    --  -86.25 -73.00-159.83   25
108  ω   -131.00 -70.00   1.00    0.10    --  -86.25 -69.00-144.98   61
109  ω    -90.00 -65.00   1.00    0.10    --  -86.25 -72.00 -18.05   25
110  ω   -108.00 -65.00   1.00    0.10    --  -86.25 -76.00 -66.43   43
111  ω   -107.00 -81.00   1.00    0.10    --  -86.25 -57.00 120.00   26
112  ω    -90.00 -65.00   1.00    0.10    --  -86.25 -72.00  64.93   25
113  ω    146.00 172.00   1.00    0.10    --  106.49  38.00  30.00   26
114  ω     76.00 102.00   1.00    0.10    --  106.49-125.00   0.00   26
115  ω    100.00 144.00   1.00    0.10    --  106.49  38.00  30.00   44
116  ω     34.00  69.00   1.00    0.10    --  106.49-125.00   0.00   35
117  ω     93.00 147.00   1.00    0.10    --  106.49  77.00 -30.00   54
118  ω    146.00 177.00   1.00    0.10    --  106.49  38.00-180.00   31
119  ω    100.00 133.00   1.00    0.10    --  106.49  38.00-180.00   33
120  ω     86.00 123.00   1.00    0.10    --  106.49  77.00 150.00   37
121  ω    140.00 168.00   1.00    0.10    --  106.49  77.00-120.00   28
122  ω     90.00 132.00   1.00    0.10    --  106.49  77.00-120.00   42
123  ω     96.00 177.00   1.00    0.10    --  106.49  19.00 120.00   81
124  ω     36.00  64.00   1.00    0.10    --  106.49 -57.00 -90.00   28
125  ω     97.00 131.00   1.00    0.10    --  106.49  57.00-120.00   34
126  ω     36.00  62.00   1.00    0.10    --  106.49 -77.00 -30.00   26
127  ω     39.00  64.00   1.00    0.10    --  106.49 -57.00  30.00   25
128  ω     95.00 163.00   1.00    0.10    --  106.49 125.00-150.00   68
129  ω     34.00  60.00   1.00    0.10    --  106.49 -57.00-180.00   26
130  ω     71.00 105.00   1.00    0.10    --  106.49 -99.00-150.00   34
131  ω     82.00 107.00   1.00    0.10    --  106.49-125.00  90.00   25
132  ω     34.00  59.00   1.00    0.10    --  106.49-125.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1427205000
_diffrn_orient_matrix_UB_12      0.0413395000
_diffrn_orient_matrix_UB_13      0.0115896000
_diffrn_orient_matrix_UB_21      0.0174924000
_diffrn_orient_matrix_UB_22      -0.0253379000
_diffrn_orient_matrix_UB_23      0.1275893000
_diffrn_orient_matrix_UB_31      -0.0173024000
_diffrn_orient_matrix_UB_32      0.1355732000
_diffrn_orient_matrix_UB_33      0.0058276000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5162
_reflns_number_total             5388
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.196
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5388
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.111
_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)+(0.0955P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.01
 Dy1-H6
 2.936308 with sigma of 0.02
 C17-H6
 1.900053 with sigma of 0.02
3.a Rotating group:
 O4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 N6(H6A), C1(H1), C3(H3), C4(H4), C5(H5), C6(H6B), C14(H14), C15(H15),
 C18(H18), C19(H19), C21(H21), C23(H23)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C11(H11A,H11B,
 H11C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61633(2) 0.48620(2) 0.37578(2) 0.01200(13) Uani 1 1 d D . . . .
Cl2 Cl 0.30892(11) 0.95564(11) 0.12106(10) 0.0272(3) Uani 1 1 d . . . . .
O1 O 0.5435(3) 0.5686(3) 0.5419(2) 0.0142(6) Uani 1 1 d . . . . .
O2 O 0.2130(5) 1.0730(4) 0.1391(4) 0.0586(13) Uani 1 1 d . . . . .
O4 O 0.8131(3) 0.4579(3) 0.4589(3) 0.0197(7) Uani 1 1 d . . . . .
H4A H 0.799036 0.494180 0.518019 0.030 Uiso 1 1 d R U . . .
H4B H 0.847357 0.496076 0.416199 0.030 Uiso 1 1 d R U . . .
O5 O 0.3978(5) 0.9738(5) 0.0463(4) 0.0536(12) Uani 1 1 d . . . . .
O6 O 0.4333(3) 0.6397(3) 0.2744(3) 0.0256(8) Uani 1 1 d D . . . .
H6 H 0.426(3) 0.7149(15) 0.262(5) 0.038 Uiso 1 1 d D U . . .
O8 O 0.7137(3) 0.2726(3) 0.4560(2) 0.0167(7) Uani 1 1 d . . . . .
O9 O 0.2601(5) 0.8771(4) 0.0735(4) 0.0456(11) Uani 1 1 d . . . . .
O11 O 0.3733(4) 0.8913(3) 0.2244(3) 0.0367(9) Uani 1 1 d . . . . .
N1 N 0.7842(3) 0.3346(3) 0.2622(3) 0.0144(8) Uani 1 1 d . . . . .
N2 N 0.6095(3) 0.6969(3) 0.3926(3) 0.0149(8) Uani 1 1 d . . . . .
N3 N 0.9179(4) -0.0302(4) 0.3909(3) 0.0241(9) Uani 1 1 d . . . . .
N4 N 0.4724(3) 0.6327(4) 0.7413(3) 0.0174(8) Uani 1 1 d . . . . .
N5 N 0.5769(3) 0.7475(3) 0.4940(3) 0.0178(8) Uani 1 1 d . . . . .
N6 N 0.8213(4) 0.2098(3) 0.2997(3) 0.0173(8) Uani 1 1 d . . . . .
H6A H 0.866854 0.149511 0.259578 0.021 Uiso 1 1 calc R U . . .
N7 N 0.7138(3) 0.5744(4) 0.2228(3) 0.0159(8) Uani 1 1 d . . . . .
C1 C 0.7790(5) 0.0221(5) 0.5453(4) 0.0260(11) Uani 1 1 d . . . . .
H1 H 0.715338 0.084734 0.582416 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7790(4) 0.5044(4) 0.1425(4) 0.0173(9) Uani 1 1 d . . . . .
C3 C 0.4580(4) 0.6446(5) 0.8508(4) 0.0226(10) Uani 1 1 d . . . . .
H3 H 0.423432 0.595295 0.894138 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5376(5) 0.8001(5) 0.8387(5) 0.0271(12) Uani 1 1 d . . . . .
H4 H 0.556689 0.860043 0.871420 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7185(5) 0.7547(5) 0.1180(4) 0.0245(11) Uani 1 1 d . . . . .
H5 H 0.697942 0.841738 0.111513 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5559(5) 0.7867(5) 0.7264(4) 0.0232(10) Uani 1 1 d . . . . .
H6B H 0.589870 0.835503 0.681501 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8291(4) 0.0530(4) 0.4478(4) 0.0175(9) Uani 1 1 d . . . . .
C8 C 0.7830(4) 0.1870(4) 0.4018(4) 0.0147(9) Uani 1 1 d . . . . .
C9 C 0.8217(4) 0.3666(4) 0.1682(4) 0.0186(10) Uani 1 1 d . . . . .
C10 C 0.6364(5) 0.8886(5) 0.3219(5) 0.0300(12) Uani 1 1 d . . . . .
H10A H 0.575714 0.949016 0.266405 0.045 Uiso 1 1 calc R U . . .
H10B H 0.719965 0.886519 0.307485 0.045 Uiso 1 1 calc R U . . .
H10C H 0.611017 0.913524 0.396486 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6403(4) 0.7619(4) 0.3145(4) 0.0160(9) Uani 1 1 d . . . . .
C13 C 0.9051(5) 0.2786(5) 0.0896(4) 0.0279(11) Uani 1 1 d . . . . .
H13A H 0.962657 0.201071 0.132170 0.042 Uiso 1 1 calc R U . . .
H13B H 0.953682 0.317715 0.046986 0.042 Uiso 1 1 calc R U . . .
H13C H 0.853212 0.259582 0.038363 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7772(5) 0.6848(5) 0.0336(4) 0.0269(11) Uani 1 1 d . . . . .
H14 H 0.795283 0.723803 -0.033087 0.032 Uiso 1 1 calc R U . . .
C15 C 0.9146(5) -0.1892(5) 0.5283(5) 0.0356(13) Uani 1 1 d . . . . .
H15 H 0.946076 -0.275623 0.553897 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6894(4) 0.6966(4) 0.2129(4) 0.0170(9) Uani 1 1 d . . . . .
C17 C 0.3116(5) 0.6412(5) 0.2586(5) 0.0360(13) Uani 1 1 d D . . . .
H17A H 0.290781 0.653953 0.178767 0.054 Uiso 1 1 calc R U . . .
H17B H 0.248671 0.709400 0.295530 0.054 Uiso 1 1 calc R U . . .
H17C H 0.312208 0.561383 0.290539 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9586(5) -0.1492(5) 0.4325(5) 0.0313(12) Uani 1 1 d . . . . .
H18 H 1.021950 -0.210316 0.393802 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8241(6) -0.1018(5) 0.5865(5) 0.0350(13) Uani 1 1 d . . . . .
H19 H 0.793497 -0.126597 0.653866 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5238(4) 0.7008(4) 0.6805(4) 0.0158(9) Uani 1 1 d . . . . .
C21 C 0.8104(5) 0.5570(5) 0.0453(4) 0.0241(11) Uani 1 1 d . . . . .
H21 H 0.853466 0.506976 -0.011668 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5487(4) 0.6721(4) 0.5642(4) 0.0144(9) Uani 1 1 d . . . . .
C23 C 0.4913(5) 0.7254(5) 0.9029(4) 0.0266(11) Uani 1 1 d . . . . .
H23 H 0.482536 0.729513 0.980908 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 1.07053(10) 0.49723(11) 0.27049(9) 0.0231(3) Uani 1 1 d . . . . .
O7 O 0.9618(4) 0.5577(4) 0.3362(4) 0.0420(10) Uani 1 1 d . . . . .
O10 O 1.0793(4) 0.5874(4) 0.1875(3) 0.0412(10) Uani 1 1 d . . . . .
O12 O 1.0605(5) 0.3981(4) 0.2195(4) 0.0463(11) Uani 1 1 d . . . . .
O13 O 1.1806(3) 0.4456(4) 0.3424(3) 0.0361(9) Uani 1 1 d . . . . .
O3 O 0.8389(5) 0.0329(4) 0.1485(4) 0.0437(11) Uani 1 1 d . . . . .
H3A H 0.797627 0.063049 0.088366 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9437(7) -0.0795(7) 0.1321(6) 0.0507(18) Uani 1 1 d . . . . .
H11A H 0.962344 -0.081144 0.052669 0.076 Uiso 1 1 calc R U . . .
H11B H 0.924728 -0.150905 0.158249 0.076 Uiso 1 1 calc R U . . .
H11C H 1.016790 -0.084462 0.173956 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Dy1 3.9575(4) 2_666 ?
Dy1 O1 2.315(3) . ?
Dy1 O1 2.389(3) 2_666 ?
Dy1 O4 2.409(3) . ?
Dy1 O6 2.406(3) . ?
Dy1 O8 2.399(3) . ?
Dy1 N1 2.537(4) . ?
Dy1 N2 2.491(4) . ?
Dy1 N4 2.600(4) 2_666 ?
Dy1 N7 2.512(4) . ?
Cl2 O2 1.411(4) . ?
Cl2 O5 1.432(5) . ?
Cl2 O9 1.446(5) . ?
Cl2 O11 1.438(4) . ?
O1 C22 1.307(5) . ?
O4 H4A 0.8506 . ?
O4 H4B 0.8511 . ?
O6 H6 0.852(9) . ?
O6 C17 1.434(6) . ?
O8 C8 1.243(5) . ?
N1 N6 1.382(5) . ?
N1 C9 1.286(6) . ?
N2 N5 1.396(5) . ?
N2 C12 1.295(6) . ?
N3 C7 1.336(6) . ?
N3 C18 1.328(7) . ?
N4 C3 1.344(6) . ?
N4 C20 1.345(6) . ?
N5 C22 1.304(6) . ?
N6 H6A 0.8800 . ?
N6 C8 1.342(6) . ?
N7 C2 1.350(6) . ?
N7 C16 1.345(6) . ?
C1 H1 0.9500 . ?
C1 C7 1.387(7) . ?
C1 C19 1.374(8) . ?
C2 C9 1.493(7) . ?
C2 C21 1.385(7) . ?
C3 H3 0.9500 . ?
C3 C23 1.382(7) . ?
C4 H4 0.9500 . ?
C4 C6 1.385(8) . ?
C4 C23 1.384(8) . ?
C5 H5 0.9500 . ?
C5 C14 1.368(7) . ?
C5 C16 1.384(7) . ?
C6 H6B 0.9500 . ?
C6 C20 1.390(7) . ?
C7 C8 1.494(6) . ?
C9 C13 1.504(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C12 1.494(7) . ?
C12 C16 1.495(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C21 1.388(8) . ?
C15 H15 0.9500 . ?
C15 C18 1.376(8) . ?
C15 C19 1.377(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.475(6) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
Cl1 O7 1.443(4) . ?
Cl1 O10 1.421(4) . ?
Cl1 O12 1.428(5) . ?
Cl1 O13 1.438(4) . ?
O3 H3A 0.8400 . ?
O3 C11 1.414(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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 Dy1 32.14(7) 2_666 2_666 ?
O1 Dy1 Dy1 33.30(7) . 2_666 ?
O1 Dy1 O1 65.44(12) . 2_666 ?
O1 Dy1 O4 128.06(11) 2_666 . ?
O1 Dy1 O4 80.82(11) . . ?
O1 Dy1 O6 79.47(11) 2_666 . ?
O1 Dy1 O6 91.90(12) . . ?
O1 Dy1 O8 95.53(10) . . ?
O1 Dy1 O8 71.84(10) 2_666 . ?
O1 Dy1 N1 119.79(11) 2_666 . ?
O1 Dy1 N1 151.49(11) . . ?
O1 Dy1 N2 63.96(11) . . ?
O1 Dy1 N2 119.71(11) 2_666 . ?
O1 Dy1 N4 128.07(11) . 2_666 ?
O1 Dy1 N4 63.11(11) 2_666 2_666 ?
O1 Dy1 N7 126.56(11) . . ?
O1 Dy1 N7 155.06(11) 2_666 . ?
O4 Dy1 Dy1 106.19(8) . 2_666 ?
O4 Dy1 N1 74.93(12) . . ?
O4 Dy1 N2 72.04(12) . . ?
O4 Dy1 N4 139.07(12) . 2_666 ?
O4 Dy1 N7 76.88(12) . . ?
O6 Dy1 Dy1 84.78(9) . 2_666 ?
O6 Dy1 O4 142.46(12) . . ?
O6 Dy1 N1 116.49(12) . . ?
O6 Dy1 N2 71.72(12) . . ?
O6 Dy1 N4 72.62(12) . 2_666 ?
O6 Dy1 N7 78.39(12) . . ?
O8 Dy1 Dy1 82.43(7) . 2_666 ?
O8 Dy1 O4 73.62(11) . . ?
O8 Dy1 O6 143.92(11) . . ?
O8 Dy1 N1 63.52(11) . . ?
O8 Dy1 N2 142.24(11) . . ?
O8 Dy1 N4 75.08(11) . 2_666 ?
O8 Dy1 N7 122.72(11) . . ?
N1 Dy1 Dy1 144.48(8) . 2_666 ?
N1 Dy1 N4 67.79(12) . 2_666 ?
N2 Dy1 Dy1 92.43(8) . 2_666 ?
N2 Dy1 N1 120.39(12) . . ?
N2 Dy1 N4 142.66(12) . 2_666 ?
N2 Dy1 N7 63.09(12) . . ?
N4 Dy1 Dy1 95.03(8) 2_666 2_666 ?
N7 Dy1 Dy1 153.60(9) . 2_666 ?
N7 Dy1 N1 61.92(12) . . ?
N7 Dy1 N4 99.10(12) . 2_666 ?
O2 Cl2 O5 109.2(3) . . ?
O2 Cl2 O9 112.1(3) . . ?
O2 Cl2 O11 110.2(3) . . ?
O5 Cl2 O9 108.5(3) . . ?
O5 Cl2 O11 108.6(3) . . ?
O11 Cl2 O9 108.2(2) . . ?
Dy1 O1 Dy1 114.56(12) . 2_666 ?
C22 O1 Dy1 118.9(2) . 2_666 ?
C22 O1 Dy1 121.0(3) . . ?
Dy1 O4 H4A 109.4 . . ?
Dy1 O4 H4B 109.4 . . ?
H4A O4 H4B 104.5 . . ?
Dy1 O6 H6 119.2(15) . . ?
C17 O6 Dy1 130.3(3) . . ?
C17 O6 H6 107.5(15) . . ?
C8 O8 Dy1 122.2(3) . . ?
N6 N1 Dy1 115.0(2) . . ?
C9 N1 Dy1 124.0(3) . . ?
C9 N1 N6 120.3(4) . . ?
N5 N2 Dy1 119.0(3) . . ?
C12 N2 Dy1 124.3(3) . . ?
C12 N2 N5 116.6(4) . . ?
C18 N3 C7 116.2(4) . . ?
C3 N4 Dy1 126.8(3) . 2_666 ?
C3 N4 C20 118.5(4) . . ?
C20 N4 Dy1 114.1(3) . 2_666 ?
C22 N5 N2 109.8(4) . . ?
N1 N6 H6A 122.4 . . ?
C8 N6 N1 115.3(4) . . ?
C8 N6 H6A 122.4 . . ?
C2 N7 Dy1 120.9(3) . . ?
C16 N7 Dy1 119.9(3) . . ?
C16 N7 C2 118.8(4) . . ?
C7 C1 H1 121.0 . . ?
C19 C1 H1 121.0 . . ?
C19 C1 C7 118.1(5) . . ?
N7 C2 C9 115.7(4) . . ?
N7 C2 C21 121.9(4) . . ?
C21 C2 C9 122.3(4) . . ?
N4 C3 H3 118.6 . . ?
N4 C3 C23 122.9(5) . . ?
C23 C3 H3 118.6 . . ?
C6 C4 H4 120.3 . . ?
C23 C4 H4 120.3 . . ?
C23 C4 C6 119.3(5) . . ?
C14 C5 H5 120.5 . . ?
C14 C5 C16 119.0(5) . . ?
C16 C5 H5 120.5 . . ?
C4 C6 H6B 120.5 . . ?
C4 C6 C20 119.0(5) . . ?
C20 C6 H6B 120.5 . . ?
N3 C7 C1 124.1(5) . . ?
N3 C7 C8 116.6(4) . . ?
C1 C7 C8 119.2(4) . . ?
O8 C8 N6 122.0(4) . . ?
O8 C8 C7 121.5(4) . . ?
N6 C8 C7 116.5(4) . . ?
N1 C9 C2 113.7(4) . . ?
N1 C9 C13 125.8(4) . . ?
C2 C9 C13 120.4(4) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
N2 C12 C10 125.5(4) . . ?
N2 C12 C16 114.3(4) . . ?
C10 C12 C16 120.1(4) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14 120.0 . . ?
C5 C14 C21 120.0(5) . . ?
C21 C14 H14 120.0 . . ?
C18 C15 H15 120.6 . . ?
C18 C15 C19 118.9(5) . . ?
C19 C15 H15 120.6 . . ?
N7 C16 C5 121.8(4) . . ?
N7 C16 C12 115.5(4) . . ?
C5 C16 C12 122.5(4) . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C15 124.0(5) . . ?
N3 C18 H18 118.0 . . ?
C15 C18 H18 118.0 . . ?
C1 C19 C15 118.7(5) . . ?
C1 C19 H19 120.6 . . ?
C15 C19 H19 120.6 . . ?
N4 C20 C6 121.9(4) . . ?
N4 C20 C22 114.8(4) . . ?
C6 C20 C22 123.2(4) . . ?
C2 C21 C14 118.2(5) . . ?
C2 C21 H21 120.9 . . ?
C14 C21 H21 120.9 . . ?
O1 C22 C20 115.4(4) . . ?
N5 C22 O1 125.6(4) . . ?
N5 C22 C20 119.0(4) . . ?
C3 C23 C4 118.4(5) . . ?
C3 C23 H23 120.8 . . ?
C4 C23 H23 120.8 . . ?
O10 Cl1 O7 108.7(3) . . ?
O10 Cl1 O12 110.0(3) . . ?
O10 Cl1 O13 110.3(3) . . ?
O12 Cl1 O7 110.6(3) . . ?
O12 Cl1 O13 108.6(3) . . ?
O13 Cl1 O7 108.7(2) . . ?
C11 O3 H3A 109.5 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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 C22 N5 -142.4(4) 2_666 . . . ?
Dy1 O1 C22 N5 10.0(6) . . . . ?
Dy1 O1 C22 C20 39.5(4) 2_666 . . . ?
Dy1 O1 C22 C20 -168.1(3) . . . . ?
Dy1 O8 C8 N6 8.9(6) . . . . ?
Dy1 O8 C8 C7 -171.7(3) . . . . ?
Dy1 N1 N6 C8 -12.8(5) . . . . ?
Dy1 N1 C9 C2 12.8(5) . . . . ?
Dy1 N1 C9 C13 -169.6(4) . . . . ?
Dy1 N2 N5 C22 -3.0(4) . . . . ?
Dy1 N2 C12 C10 179.6(4) . . . . ?
Dy1 N2 C12 C16 -3.7(5) . . . . ?
Dy1 N4 C3 C23 -169.5(3) 2_666 . . . ?
Dy1 N4 C20 C6 168.7(3) 2_666 . . . ?
Dy1 N4 C20 C22 -14.3(4) 2_666 . . . ?
Dy1 N7 C2 C9 -17.7(5) . . . . ?
Dy1 N7 C2 C21 166.0(3) . . . . ?
Dy1 N7 C16 C5 -166.2(3) . . . . ?
Dy1 N7 C16 C12 19.2(5) . . . . ?
N1 N6 C8 O8 3.5(6) . . . . ?
N1 N6 C8 C7 -175.9(4) . . . . ?
N2 N5 C22 O1 -4.2(6) . . . . ?
N2 N5 C22 C20 173.9(4) . . . . ?
N2 C12 C16 N7 -10.2(5) . . . . ?
N2 C12 C16 C5 175.2(4) . . . . ?
N3 C7 C8 O8 -169.9(4) . . . . ?
N3 C7 C8 N6 9.5(6) . . . . ?
N4 C3 C23 C4 2.2(7) . . . . ?
N4 C20 C22 O1 -13.9(5) . . . . ?
N4 C20 C22 N5 167.8(4) . . . . ?
N5 N2 C12 C10 -3.9(6) . . . . ?
N5 N2 C12 C16 172.9(3) . . . . ?
N6 N1 C9 C2 -177.0(4) . . . . ?
N6 N1 C9 C13 0.6(7) . . . . ?
N7 C2 C9 N1 3.3(6) . . . . ?
N7 C2 C9 C13 -174.4(4) . . . . ?
N7 C2 C21 C14 2.5(7) . . . . ?
C1 C7 C8 O8 9.8(7) . . . . ?
C1 C7 C8 N6 -170.8(4) . . . . ?
C2 N7 C16 C5 6.4(6) . . . . ?
C2 N7 C16 C12 -168.2(4) . . . . ?
C3 N4 C20 C6 -3.3(6) . . . . ?
C3 N4 C20 C22 173.7(4) . . . . ?
C4 C6 C20 N4 1.8(7) . . . . ?
C4 C6 C20 C22 -175.0(4) . . . . ?
C5 C14 C21 C2 1.9(7) . . . . ?
C6 C4 C23 C3 -3.7(8) . . . . ?
C6 C20 C22 O1 163.0(4) . . . . ?
C6 C20 C22 N5 -15.3(6) . . . . ?
C7 N3 C18 C15 0.1(8) . . . . ?
C7 C1 C19 C15 -1.3(8) . . . . ?
C9 N1 N6 C8 176.1(4) . . . . ?
C9 C2 C21 C14 -173.6(4) . . . . ?
C10 C12 C16 N7 166.7(4) . . . . ?
C10 C12 C16 C5 -7.8(7) . . . . ?
C12 N2 N5 C22 -179.7(4) . . . . ?
C14 C5 C16 N7 -2.1(7) . . . . ?
C14 C5 C16 C12 172.1(4) . . . . ?
C16 N7 C2 C9 169.8(4) . . . . ?
C16 N7 C2 C21 -6.6(6) . . . . ?
C16 C5 C14 C21 -2.1(7) . . . . ?
C18 N3 C7 C1 0.1(7) . . . . ?
C18 N3 C7 C8 179.8(4) . . . . ?
C18 C15 C19 C1 1.5(9) . . . . ?
C19 C1 C7 N3 0.5(8) . . . . ?
C19 C1 C7 C8 -179.2(5) . . . . ?
C19 C15 C18 N3 -0.9(9) . . . . ?
C20 N4 C3 C23 1.3(7) . . . . ?
C21 C2 C9 N1 179.6(4) . . . . ?
C21 C2 C9 C13 1.9(7) . . . . ?
C23 C4 C6 C20 1.8(7) . . . . ?

_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 51.253
_oxdiff_exptl_absorpt_empirical_full_min 0.428
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_COMPLEX1
_database_code_depnum_ccdc_archive 'CCDC 2205399'
loop_
_audit_author_name
_audit_author_address
'Vassilis Psycharis'
;Institute of Nanoscience and Nanotechology, NCSR Demokritos
Greece
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H23 Cl3 Dy N7 O3'
_chemical_formula_weight         702.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1076(3)
_cell_length_b                   12.3845(4)
_cell_length_c                   13.8914(4)
_cell_angle_alpha                96.8230(10)
_cell_angle_beta                 94.3450(10)
_cell_angle_gamma                97.5710(10)
_cell_volume                     1366.93(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    23217
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.46

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23881
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.063
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5946
_reflns_number_gt                5538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+1.2121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5946
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003

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 0.87318(2) 0.80938(2) 0.23469(2) 0.02089(6) Uani 1 1 d . . . . .
Cl1 Cl 0.62599(10) 0.89545(6) 0.14769(6) 0.02669(16) Uani 1 1 d . . . . .
Cl2 Cl 1.17180(11) 0.81409(7) 0.33709(6) 0.03029(17) Uani 1 1 d . . . . .
O1 O 0.7735(3) 0.65639(19) 0.11437(18) 0.0289(5) Uani 1 1 d . . . . .
O2 O 0.7075(3) 0.7991(2) 0.36522(18) 0.0298(5) Uani 1 1 d . . . . .
N1 N 0.6862(4) 0.4601(2) 0.0016(2) 0.0275(6) Uani 1 1 d . . . . .
N2 N 0.9782(4) 0.7025(2) 0.0125(2) 0.0244(6) Uani 1 1 d . . . . .
N3 N 1.0124(3) 0.7989(2) 0.07743(19) 0.0212(5) Uani 1 1 d . . . . .
N4 N 1.0511(3) 0.9845(2) 0.19522(19) 0.0210(5) Uani 1 1 d . . . . .
N5 N 0.8820(3) 0.9861(2) 0.34980(19) 0.0220(5) Uani 1 1 d . . . . .
N6 N 0.7922(4) 0.9821(2) 0.4309(2) 0.0246(6) Uani 1 1 d . . . . .
N7 N 0.6254(4) 0.9546(3) 0.5871(2) 0.0270(6) Uani 1 1 d . . . . .
C1 C 0.6204(5) 0.3651(3) -0.0541(3) 0.0297(7) Uani 1 1 d . . . . .
C2 C 0.6687(5) 0.3430(3) -0.1462(3) 0.0312(7) Uani 1 1 d . . . . .
C3 C 0.7879(5) 0.4175(3) -0.1781(3) 0.0327(8) Uani 1 1 d . . . . .
H3 H 0.8262 0.4019 -0.2405 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8521(5) 0.5154(3) -0.1192(3) 0.0300(7) Uani 1 1 d . . . . .
H4 H 0.9325 0.5674 -0.1415 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7979(4) 0.5356(3) -0.0288(2) 0.0246(6) Uani 1 1 d . . . . .
C6 C 0.8528(4) 0.6390(3) 0.0394(2) 0.0235(6) Uani 1 1 d . . . . .
C7 C 1.1201(4) 0.8750(3) 0.0528(2) 0.0216(6) Uani 1 1 d . . . . .
C8 C 1.2177(5) 0.8636(3) -0.0342(3) 0.0279(7) Uani 1 1 d . . . . .
C9 C 1.1392(4) 0.9813(3) 0.1163(2) 0.0217(6) Uani 1 1 d . . . . .
C10 C 1.2361(4) 1.0747(3) 0.0926(2) 0.0263(7) Uani 1 1 d . . . . .
C11 C 1.2391(5) 1.1742(3) 0.1506(3) 0.0273(7) Uani 1 1 d . . . . .
C12 C 1.1496(4) 1.1781(3) 0.2320(3) 0.0259(7) Uani 1 1 d . . . . .
C13 C 1.0576(4) 1.0810(3) 0.2527(2) 0.0213(6) Uani 1 1 d . . . . .
C14 C 0.9642(4) 1.0801(3) 0.3401(2) 0.0211(6) Uani 1 1 d . . . . .
C15 C 0.9716(4) 1.1835(3) 0.4097(3) 0.0282(7) Uani 1 1 d . . . . .
H15A H 1.0421 1.2435 0.3861 0.042 Uiso 1 1 calc R U . . .
H15B H 0.8587 1.2025 0.4144 0.042 Uiso 1 1 calc R U . . .
H15C H 1.0191 1.1720 0.4741 0.042 Uiso 1 1 calc R U . . .
C16 C 0.7106(4) 0.8829(3) 0.4292(2) 0.0237(6) Uani 1 1 d . . . . .
C17 C 0.6128(4) 0.8685(3) 0.5149(2) 0.0243(6) Uani 1 1 d . . . . .
C18 C 0.5163(5) 0.7716(3) 0.5253(3) 0.0328(8) Uani 1 1 d . . . . .
H18 H 0.5048 0.7105 0.4757 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4356(5) 0.7642(4) 0.6099(3) 0.0407(9) Uani 1 1 d . . . . .
C20 C 0.4489(5) 0.8540(4) 0.6808(3) 0.0392(9) Uani 1 1 d . . . . .
C21 C 0.5443(5) 0.9487(3) 0.6670(3) 0.0345(8) Uani 1 1 d . . . . .
H21 H 0.5535 1.0114 0.7147 0.041 Uiso 1 1 calc R U . . .
O1M O 0.8652(4) 0.6245(2) 0.2886(2) 0.0359(6) Uani 1 1 d . . . . .
HO1M H 0.7940 0.5772 0.2542 0.043 Uiso 1 1 calc R U . . .
C1M C 0.8865(7) 0.5950(4) 0.3850(3) 0.0535(12) Uani 1 1 d . . . . .
H1MA H 0.9954 0.6306 0.4167 0.064 Uiso 1 1 calc R U . . .
H1MB H 0.8812 0.5150 0.3814 0.064 Uiso 1 1 calc R U . . .
H1MC H 0.7977 0.6191 0.4227 0.064 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6002(2) 0.41415(10) 0.20383(9) 0.0617(4) Uani 1 1 d . . . . .
HN1 H 0.649(5) 0.470(3) 0.056(3) 0.024(10) Uiso 1 1 d . . . . .
HN7 H 0.684(4) 1.026(3) 0.580(3) 0.014(8) Uiso 1 1 d . . . . .
H1 H 0.546(6) 0.322(4) -0.026(3) 0.041(12) Uiso 1 1 d . . . . .
H2 H 0.618(6) 0.268(4) -0.187(3) 0.043(12) Uiso 1 1 d . . . . .
H8A H 1.189(6) 0.797(4) -0.070(4) 0.048(13) Uiso 1 1 d . . . . .
H8C H 1.175(6) 0.922(4) -0.075(3) 0.043(12) Uiso 1 1 d . . . . .
H8B H 1.338(5) 0.880(3) -0.013(3) 0.029(10) Uiso 1 1 d . . . . .
H10 H 1.308(6) 1.069(4) 0.033(3) 0.039(12) Uiso 1 1 d . . . . .
H11 H 1.308(7) 1.237(5) 0.142(4) 0.062(16) Uiso 1 1 d . . . . .
H12 H 1.156(4) 1.232(3) 0.270(3) 0.015(9) Uiso 1 1 d . . . . .
H19 H 0.378(7) 0.705(4) 0.617(4) 0.051(14) Uiso 1 1 d . . . . .
H20 H 0.407(6) 0.849(5) 0.741(4) 0.053(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.342(2) . ?
Dy1 O1 2.382(2) . ?
Dy1 O1M 2.486(3) . ?
Dy1 N3 2.531(3) . ?
Dy1 N5 2.542(3) . ?
Dy1 N4 2.581(3) . ?
Dy1 Cl1 2.6674(8) . ?
Dy1 Cl2 2.7037(9) . ?
O1 C6 1.276(4) . ?
O2 C16 1.280(4) . ?
N1 C5 1.343(5) . ?
N1 C1 1.350(4) . ?
N2 C6 1.307(4) . ?
N2 N3 1.392(4) . ?
N3 C7 1.293(4) . ?
N4 C13 1.349(4) . ?
N4 C9 1.352(4) . ?
N5 C14 1.290(4) . ?
N5 N6 1.390(4) . ?
N6 C16 1.313(4) . ?
N7 C21 1.336(5) . ?
N7 C17 1.362(4) . ?
C1 C2 1.374(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.367(5) . ?
C5 C6 1.495(4) . ?
C7 C9 1.478(4) . ?
C7 C8 1.497(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.385(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.402(4) . ?
C13 C14 1.479(4) . ?
C14 C15 1.502(4) . ?
C16 C17 1.495(5) . ?
C17 C18 1.373(5) . ?
C18 C19 1.394(6) . ?
C19 C20 1.383(7) . ?
C20 C21 1.359(6) . ?
O1M C1M 1.434(5) . ?

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
O2 Dy1 O1 108.04(8) . . ?
O2 Dy1 O1M 70.75(9) . . ?
O1 Dy1 O1M 63.63(9) . . ?
O2 Dy1 N3 170.43(8) . . ?
O1 Dy1 N3 62.94(8) . . ?
O1M Dy1 N3 105.96(9) . . ?
O2 Dy1 N5 63.92(8) . . ?
O1 Dy1 N5 160.96(9) . . ?
O1M Dy1 N5 124.00(9) . . ?
N3 Dy1 N5 123.50(9) . . ?
O2 Dy1 N4 125.72(8) . . ?
O1 Dy1 N4 122.58(8) . . ?
O1M Dy1 N4 148.00(9) . . ?
N3 Dy1 N4 61.80(8) . . ?
N5 Dy1 N4 61.85(9) . . ?
O2 Dy1 Cl1 86.11(7) . . ?
O1 Dy1 Cl1 82.36(7) . . ?
O1M Dy1 Cl1 128.47(7) . . ?
N3 Dy1 Cl1 89.34(6) . . ?
N5 Dy1 Cl1 79.93(6) . . ?
N4 Dy1 Cl1 82.63(6) . . ?
O2 Dy1 Cl2 97.32(7) . . ?
O1 Dy1 Cl2 118.86(6) . . ?
O1M Dy1 Cl2 74.86(7) . . ?
N3 Dy1 Cl2 90.29(6) . . ?
N5 Dy1 Cl2 79.98(6) . . ?
N4 Dy1 Cl2 75.75(6) . . ?
Cl1 Dy1 Cl2 155.60(3) . . ?
C6 O1 Dy1 119.7(2) . . ?
C16 O2 Dy1 120.2(2) . . ?
C5 N1 C1 123.0(3) . . ?
C6 N2 N3 109.3(3) . . ?
C7 N3 N2 115.7(3) . . ?
C7 N3 Dy1 125.5(2) . . ?
N2 N3 Dy1 118.73(19) . . ?
C13 N4 C9 118.7(3) . . ?
C13 N4 Dy1 120.6(2) . . ?
C9 N4 Dy1 120.6(2) . . ?
C14 N5 N6 116.5(3) . . ?
C14 N5 Dy1 125.7(2) . . ?
N6 N5 Dy1 117.86(19) . . ?
C16 N6 N5 109.6(3) . . ?
C21 N7 C17 122.3(3) . . ?
N1 C1 C2 119.5(3) . . ?
C1 C2 C3 118.8(3) . . ?
C2 C3 C4 120.3(3) . . ?
C5 C4 C3 119.1(3) . . ?
N1 C5 C4 119.3(3) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 124.0(3) . . ?
O1 C6 N2 127.8(3) . . ?
O1 C6 C5 118.2(3) . . ?
N2 C6 C5 114.0(3) . . ?
N3 C7 C9 114.8(3) . . ?
N3 C7 C8 125.3(3) . . ?
C9 C7 C8 119.8(3) . . ?
N4 C9 C10 122.1(3) . . ?
N4 C9 C7 116.5(3) . . ?
C10 C9 C7 121.4(3) . . ?
C11 C10 C9 119.0(3) . . ?
C10 C11 C12 119.3(3) . . ?
C11 C12 C13 118.9(3) . . ?
N4 C13 C12 122.0(3) . . ?
N4 C13 C14 117.0(3) . . ?
C12 C13 C14 121.0(3) . . ?
N5 C14 C13 114.8(3) . . ?
N5 C14 C15 125.2(3) . . ?
C13 C14 C15 119.9(3) . . ?
O2 C16 N6 128.3(3) . . ?
O2 C16 C17 117.5(3) . . ?
N6 C16 C17 114.1(3) . . ?
N7 C17 C18 119.0(3) . . ?
N7 C17 C16 118.1(3) . . ?
C18 C17 C16 122.9(3) . . ?
C17 C18 C19 118.9(4) . . ?
C20 C19 C18 120.5(4) . . ?
C21 C20 C19 118.6(4) . . ?
N7 C21 C20 120.8(4) . . ?
C1M O1M Dy1 129.6(3) . . ?

_refine_diff_density_max         1.949
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.105

_shelxl_version_number           2014/6

# SQUEEZE RESULTS (Version = 100822)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 114 31 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 methanol solvent molecules which 
have been treated as a diffuse contribution to the overall
scattering without specific  atom positions by SQUEEZE/PLATON.
;






####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_COMPLEX2
_database_code_depnum_ccdc_archive 'CCDC 2205400'
loop_
_audit_author_name
_audit_author_address
'Vassilis Psycharis'
;Institute of Nanoscience and Nanotechology, NCSR Demokritos
Greece
;
_audit_update_record             
;
2022-10-29 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H51.15 Dy2 F12 N14 O20.57 S4'
_chemical_formula_weight         1858.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8622(2)
_cell_length_b                   13.8457(3)
_cell_length_c                   13.8813(3)
_cell_angle_alpha                102.1540(10)
_cell_angle_beta                 107.2560(10)
_cell_angle_gamma                97.5960(10)
_cell_volume                     1730.70(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    30902
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.50

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             918
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.375
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32057
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7562
_reflns_number_gt                7052
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+2.2980P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7562
_refine_ls_number_parameters     545
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001

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 0.62130(2) 0.59095(2) 0.63880(2) 0.02189(5) Uani 1 1 d D . . . .
O1 O 0.5121(2) 0.71294(15) 0.56461(16) 0.0281(4) Uani 1 1 d . . . . .
O2 O 0.6175(2) 0.48773(14) 0.48157(15) 0.0245(4) Uani 1 1 d . . . . .
N1 N 0.4588(3) 0.96394(19) 0.6270(2) 0.0367(6) Uani 1 1 d . . . . .
N2 N 0.5875(3) 0.83177(18) 0.7235(2) 0.0305(5) Uani 1 1 d . . . . .
H2 H 0.5835 0.8895 0.7627 0.037 Uiso 1 1 calc R U . . .
N3 N 0.6696(3) 0.76508(18) 0.7605(2) 0.0282(5) Uani 1 1 d . . . . .
N4 N 0.8273(3) 0.63532(19) 0.81073(19) 0.0295(5) Uani 1 1 d . . . . .
N5 N 0.8252(3) 0.49947(18) 0.6486(2) 0.0273(5) Uani 1 1 d . . . . .
N6 N 0.8336(3) 0.43989(18) 0.5570(2) 0.0290(5) Uani 1 1 d . . . . .
N7 N 0.5971(3) 0.38198(18) 0.2928(2) 0.0277(5) Uani 1 1 d . . . . .
C1 C 0.3875(5) 1.0286(3) 0.5838(4) 0.0493(10) Uani 1 1 d . . . . .
C2 C 0.2870(5) 0.9985(3) 0.4862(4) 0.0543(11) Uani 1 1 d . . . . .
C3 C 0.2557(4) 0.8996(3) 0.4298(3) 0.0503(9) Uani 1 1 d . . . . .
H3 H 0.1844 0.8776 0.3621 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3297(4) 0.8320(3) 0.4730(3) 0.0371(7) Uani 1 1 d . . . . .
C5 C 0.4301(3) 0.8661(2) 0.5718(2) 0.0290(6) Uani 1 1 d . . . . .
C6 C 0.5158(3) 0.7978(2) 0.6215(2) 0.0280(6) Uani 1 1 d . . . . .
C7 C 0.7419(4) 0.7871(2) 0.8583(2) 0.0347(7) Uani 1 1 d . . . . .
C8 C 0.7430(5) 0.8776(3) 0.9392(3) 0.0627(13) Uani 1 1 d . . . . .
H8A H 0.8073 0.8763 1.0078 0.094 Uiso 1 1 calc R U . . .
H8B H 0.7780 0.9390 0.9217 0.094 Uiso 1 1 calc R U . . .
H8C H 0.6444 0.8768 0.9412 0.094 Uiso 1 1 calc R U . . .
C9 C 0.8358(3) 0.7158(2) 0.8886(2) 0.0323(6) Uani 1 1 d . . . . .
C10 C 0.9333(4) 0.7320(3) 0.9901(3) 0.0411(8) Uani 1 1 d . . . . .
C11 C 1.0242(4) 0.6656(3) 1.0085(3) 0.0429(8) Uani 1 1 d . . . . .
C12 C 1.0210(4) 0.5870(3) 0.9282(3) 0.0380(7) Uani 1 1 d . . . . .
C13 C 0.9219(3) 0.5737(2) 0.8288(2) 0.0313(6) Uani 1 1 d . . . . .
C14 C 0.9213(3) 0.4986(2) 0.7350(2) 0.0309(6) Uani 1 1 d . . . . .
C15 C 1.0307(4) 0.4333(3) 0.7439(3) 0.0447(9) Uani 1 1 d . . . . .
C16 C 0.7249(3) 0.4424(2) 0.4774(2) 0.0261(6) Uani 1 1 d . . . . .
C17 C 0.7221(3) 0.3901(2) 0.3716(2) 0.0270(6) Uani 1 1 d . . . . .
C18 C 0.8392(4) 0.3531(2) 0.3544(3) 0.0358(7) Uani 1 1 d . . . . .
H18 H 0.9254 0.3598 0.4111 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8284(4) 0.3063(3) 0.2534(3) 0.0416(8) Uani 1 1 d . . . . .
C20 C 0.7044(4) 0.3015(3) 0.1728(3) 0.0399(8) Uani 1 1 d . . . . .
C21 C 0.5918(4) 0.3401(2) 0.1953(3) 0.0339(7) Uani 1 1 d . . . . .
O3 O 0.5635(4) 0.45098(19) 0.7047(2) 0.0316(7) Uani 0.902(3) 1 d D . P A 1
O4 O 0.7242(3) 0.3520(3) 0.7875(3) 0.0550(9) Uani 0.902(3) 1 d D . P A 1
O5 O 0.4663(4) 0.2812(2) 0.7023(2) 0.0558(8) Uani 0.902(3) 1 d D . P A 1
S1 S 0.57954(10) 0.36919(7) 0.75464(9) 0.0319(3) Uani 0.902(3) 1 d D . P A 1
C22 C 0.5473(6) 0.4198(4) 0.8748(4) 0.0560(12) Uani 0.902(3) 1 d D . P A 1
F1 F 0.6456(4) 0.5067(3) 0.9296(2) 0.0864(11) Uani 0.902(3) 1 d D . P A 1
F2 F 0.4156(7) 0.4389(4) 0.8569(5) 0.0909(14) Uani 0.902(3) 1 d D . P A 1
F3 F 0.5595(5) 0.3558(3) 0.9340(3) 0.0909(13) Uani 0.902(3) 1 d D . P A 1
O3A O 0.571(4) 0.466(2) 0.730(2) 0.041(3) Uiso 0.098(3) 1 d D U P A 2
O4A O 0.705(2) 0.4673(18) 0.9057(15) 0.044(3) Uiso 0.098(3) 1 d D U P A 2
O5A O 0.664(3) 0.3205(16) 0.768(2) 0.042(3) Uiso 0.098(3) 1 d D U P A 2
S1A S 0.6124(10) 0.4080(8) 0.8066(9) 0.041(2) Uiso 0.098(3) 1 d D U P A 2
C22A C 0.446(2) 0.3608(16) 0.8249(17) 0.042(2) Uiso 0.098(3) 1 d D U P A 2
F1A F 0.408(4) 0.446(2) 0.867(3) 0.040(3) Uiso 0.098(3) 1 d D U P A 2
F2A F 0.360(2) 0.2938(15) 0.7391(15) 0.048(3) Uiso 0.098(3) 1 d D U P A 2
F3A F 0.466(2) 0.3059(15) 0.8927(15) 0.040(3) Uiso 0.098(3) 1 d D U P A 2
O1M O 0.8089(2) 0.69158(16) 0.60026(18) 0.0341(5) Uani 1 1 d . . . . .
H1MB H 0.8337 0.7571 0.6221 0.051 Uiso 1 1 d R U . B 3
H1MA H 0.7644 0.6821 0.5248 0.051 Uiso 0.287(8) 1 d R U P C 3
C24 C 0.8037(6) 0.6984(4) 0.4916(5) 0.0448(14) Uani 0.713(8) 1 d . . P C 4
H24A H 0.8154 0.6342 0.4524 0.067 Uiso 0.713(8) 1 calc R U P C 4
H24B H 0.8822 0.7529 0.4972 0.067 Uiso 0.713(8) 1 calc R U P C 4
H24C H 0.7100 0.7125 0.4551 0.067 Uiso 0.713(8) 1 calc R U P C 4
O25 O 0.8148(10) 0.6791(7) 0.4197(8) 0.043(3) Uani 0.287(8) 1 d . . P C 5
H25 H 0.7701 0.6465 0.3573 0.065 Uiso 0.287(8) 1 d R U P C 5
C26 C 0.917(2) 0.7675(13) 0.4321(11) 0.065(5) Uani 0.287(8) 1 d . . P C 5
H26A H 0.9137 0.7757 0.3631 0.098 Uiso 0.287(8) 1 calc R U P C 5
H26B H 1.0145 0.7611 0.4707 0.098 Uiso 0.287(8) 1 calc R U P C 5
H26C H 0.8923 0.8266 0.4708 0.098 Uiso 0.287(8) 1 calc R U P C 5
O6 O 0.8885(3) 0.89325(19) 0.6873(2) 0.0548(7) Uani 1 1 d . . . . .
O7 O 1.0602(4) 0.9067(2) 0.8577(2) 0.0624(8) Uani 1 1 d . . . . .
O8 O 0.9653(3) 1.0522(2) 0.8178(2) 0.0606(8) Uani 1 1 d . . . . .
S2 S 1.00014(10) 0.95682(7) 0.78035(7) 0.04048(19) Uani 1 1 d . . . . .
C23 C 1.1461(5) 0.9917(4) 0.7320(4) 0.0670(12) Uani 1 1 d . . . . .
F4 F 1.1862(4) 0.9096(3) 0.6898(3) 0.1028(12) Uani 1 1 d . . . . .
F5 F 1.1023(4) 1.0383(3) 0.6568(3) 0.0992(11) Uani 1 1 d . . . . .
F6 F 1.2586(4) 1.0525(3) 0.8049(4) 0.1224(15) Uani 1 1 d . . . . .
H1 H 0.412(4) 1.090(3) 0.624(3) 0.049(11) Uiso 1 1 d . . . . .
H2A H 0.242(5) 1.035(3) 0.464(3) 0.054(13) Uiso 1 1 d . . . . .
H4 H 0.313(4) 0.765(3) 0.438(3) 0.042(10) Uiso 1 1 d . . . . .
H10 H 0.938(4) 0.790(3) 1.045(3) 0.035(9) Uiso 1 1 d . . . . .
H11 H 1.084(5) 0.674(3) 1.066(3) 0.050(12) Uiso 1 1 d . . . . .
H12 H 1.080(4) 0.541(3) 0.938(3) 0.038(10) Uiso 1 1 d . . . . .
H15A H 1.020(6) 0.388(4) 0.779(4) 0.080(17) Uiso 1 1 d . . . . .
H15B H 1.025(5) 0.391(4) 0.679(4) 0.067(14) Uiso 1 1 d . . . . .
H15C H 1.123(7) 0.468(4) 0.776(5) 0.093(19) Uiso 1 1 d . . . . .
H19 H 0.902(4) 0.282(3) 0.240(3) 0.042(10) Uiso 1 1 d . . . . .
H20 H 0.695(4) 0.277(3) 0.108(3) 0.039(10) Uiso 1 1 d . . . . .
H21 H 0.509(4) 0.339(2) 0.143(3) 0.025(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.3305(19) . ?
Dy1 O1 2.3726(19) . ?
Dy1 O3 2.383(2) . ?
Dy1 O2 2.3970(18) 2_666 ?
Dy1 O3A 2.422(15) . ?
Dy1 O1M 2.423(2) . ?
Dy1 N5 2.500(2) . ?
Dy1 N4 2.525(2) . ?
Dy1 N3 2.530(2) . ?
Dy1 N7 2.638(2) 2_666 ?
Dy1 Dy1 3.9707(3) 2_666 ?
O1 C6 1.259(3) . ?
O2 C16 1.310(3) . ?
O2 Dy1 2.3970(18) 2_666 ?
N1 C1 1.340(5) . ?
N1 C5 1.355(4) . ?
N2 C6 1.328(4) . ?
N2 N3 1.386(3) . ?
N2 H2 0.8800 . ?
N3 C7 1.279(4) . ?
N4 C13 1.350(4) . ?
N4 C9 1.353(4) . ?
N5 C14 1.292(4) . ?
N5 N6 1.395(4) . ?
N6 C16 1.302(4) . ?
N7 C21 1.339(4) . ?
N7 C17 1.356(4) . ?
N7 Dy1 2.638(2) 2_666 ?
C1 C2 1.360(7) . ?
C1 H1 0.87(4) . ?
C2 C3 1.370(6) . ?
C2 H2A 0.77(4) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(5) . ?
C4 H4 0.93(4) . ?
C5 C6 1.492(4) . ?
C7 C9 1.481(4) . ?
C7 C8 1.493(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.403(4) . ?
C10 C11 1.377(5) . ?
C10 H10 0.96(4) . ?
C11 C12 1.374(5) . ?
C11 H11 0.81(4) . ?
C12 C13 1.392(4) . ?
C12 H12 0.92(4) . ?
C13 C14 1.483(5) . ?
C14 C15 1.492(4) . ?
C15 H15A 0.89(6) . ?
C15 H15B 0.94(5) . ?
C15 H15C 0.90(6) . ?
C16 C17 1.485(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19 0.89(4) . ?
C20 C21 1.382(5) . ?
C20 H20 0.87(4) . ?
C21 H21 0.91(3) . ?
O3 S1 1.450(2) . ?
O4 S1 1.432(3) . ?
O5 S1 1.431(3) . ?
S1 C22 1.805(5) . ?
C22 F2 1.321(7) . ?
C22 F3 1.324(5) . ?
C22 F1 1.355(6) . ?
O3A S1A 1.469(15) . ?
O4A S1A 1.409(16) . ?
O5A S1A 1.439(16) . ?
S1A C22A 1.798(16) . ?
C22A F2A 1.313(18) . ?
C22A F3A 1.315(18) . ?
C22A F1A 1.348(19) . ?
O1M C24 1.517(6) . ?
O1M H1MB 0.8700 . ?
O1M H1MA 0.9802 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O25 C26 1.422(19) . ?
O25 H25 0.8400 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O6 S2 1.441(3) . ?
O7 S2 1.424(3) . ?
O8 S2 1.438(3) . ?
S2 C23 1.812(5) . ?
C23 F6 1.301(6) . ?
C23 F4 1.329(6) . ?
C23 F5 1.335(6) . ?

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
O2 Dy1 O1 95.85(7) . . ?
O2 Dy1 O3 93.06(8) . . ?
O1 Dy1 O3 140.72(9) . . ?
O2 Dy1 O2 65.75(8) . 2_666 ?
O1 Dy1 O2 70.56(7) . 2_666 ?
O3 Dy1 O2 78.65(9) . 2_666 ?
O2 Dy1 O3A 101.1(9) . . ?
O1 Dy1 O3A 139.7(9) . . ?
O2 Dy1 O3A 83.5(9) 2_666 . ?
O2 Dy1 O1M 78.40(7) . . ?
O1 Dy1 O1M 74.02(7) . . ?
O3 Dy1 O1M 145.23(9) . . ?
O2 Dy1 O1M 125.48(7) 2_666 . ?
O3A Dy1 O1M 145.2(9) . . ?
O2 Dy1 N5 63.79(7) . . ?
O1 Dy1 N5 143.05(8) . . ?
O3 Dy1 N5 74.13(10) . . ?
O2 Dy1 N5 120.16(7) 2_666 . ?
O3A Dy1 N5 76.8(9) . . ?
O1M Dy1 N5 71.87(8) . . ?
O2 Dy1 N4 125.70(7) . . ?
O1 Dy1 N4 123.50(7) . . ?
O3 Dy1 N4 79.39(9) . . ?
O2 Dy1 N4 155.77(8) 2_666 . ?
O3A Dy1 N4 73.5(9) . . ?
O1M Dy1 N4 78.74(8) . . ?
N5 Dy1 N4 62.43(8) . . ?
O2 Dy1 N3 150.02(8) . . ?
O1 Dy1 N3 63.66(7) . . ?
O3 Dy1 N3 116.75(9) . . ?
O2 Dy1 N3 120.75(7) 2_666 . ?
O3A Dy1 N3 108.6(9) . . ?
O1M Dy1 N3 75.03(8) . . ?
N5 Dy1 N3 119.07(8) . . ?
N4 Dy1 N3 61.89(8) . . ?
O2 Dy1 N7 128.87(7) . 2_666 ?
O1 Dy1 N7 72.33(7) . 2_666 ?
O3 Dy1 N7 72.36(9) . 2_666 ?
O2 Dy1 N7 63.40(7) 2_666 2_666 ?
O3A Dy1 N7 68.5(9) . 2_666 ?
O1M Dy1 N7 138.21(7) . 2_666 ?
N5 Dy1 N7 144.59(8) . 2_666 ?
N4 Dy1 N7 100.07(8) . 2_666 ?
N3 Dy1 N7 68.23(8) . 2_666 ?
O2 Dy1 Dy1 33.40(4) . 2_666 ?
O1 Dy1 Dy1 81.89(5) . 2_666 ?
O3 Dy1 Dy1 84.98(7) . 2_666 ?
O2 Dy1 Dy1 32.35(5) 2_666 2_666 ?
O3A Dy1 Dy1 92.6(9) . 2_666 ?
O1M Dy1 Dy1 103.44(5) . 2_666 ?
N5 Dy1 Dy1 92.53(6) . 2_666 ?
N4 Dy1 Dy1 153.25(6) . 2_666 ?
N3 Dy1 Dy1 144.79(5) . 2_666 ?
N7 Dy1 Dy1 95.63(5) 2_666 2_666 ?
C6 O1 Dy1 120.73(19) . . ?
C16 O2 Dy1 120.74(17) . . ?
C16 O2 Dy1 118.65(17) . 2_666 ?
Dy1 O2 Dy1 114.25(7) . 2_666 ?
C1 N1 C5 119.1(3) . . ?
C6 N2 N3 111.6(2) . . ?
C6 N2 H2 124.2 . . ?
N3 N2 H2 124.2 . . ?
C7 N3 N2 118.4(3) . . ?
C7 N3 Dy1 123.2(2) . . ?
N2 N3 Dy1 116.83(17) . . ?
C13 N4 C9 119.5(3) . . ?
C13 N4 Dy1 120.1(2) . . ?
C9 N4 Dy1 120.18(19) . . ?
C14 N5 N6 116.4(2) . . ?
C14 N5 Dy1 124.1(2) . . ?
N6 N5 Dy1 119.40(17) . . ?
C16 N6 N5 109.7(2) . . ?
C21 N7 C17 117.4(3) . . ?
C21 N7 Dy1 128.1(2) . 2_666 ?
C17 N7 Dy1 112.40(19) . 2_666 ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 114(3) . . ?
C2 C1 H1 124(3) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2A 121(3) . . ?
C3 C2 H2A 119(3) . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 119(2) . . ?
C3 C4 H4 122(2) . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 117.2(3) . . ?
C4 C5 C6 121.4(3) . . ?
O1 C6 N2 125.7(3) . . ?
O1 C6 C5 117.9(3) . . ?
N2 C6 C5 116.3(3) . . ?
N3 C7 C9 114.3(3) . . ?
N3 C7 C8 126.0(3) . . ?
C9 C7 C8 119.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 121.3(3) . . ?
N4 C9 C7 115.9(3) . . ?
C10 C9 C7 122.8(3) . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 H10 121(2) . . ?
C9 C10 H10 120(2) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 118(3) . . ?
C10 C11 H11 121(3) . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 122(2) . . ?
C13 C12 H12 119(2) . . ?
N4 C13 C12 121.1(3) . . ?
N4 C13 C14 115.6(3) . . ?
C12 C13 C14 123.1(3) . . ?
N5 C14 C13 114.6(3) . . ?
N5 C14 C15 125.0(3) . . ?
C13 C14 C15 120.3(3) . . ?
C14 C15 H15A 114(4) . . ?
C14 C15 H15B 114(3) . . ?
H15A C15 H15B 100(4) . . ?
C14 C15 H15C 114(4) . . ?
H15A C15 H15C 105(5) . . ?
H15B C15 H15C 109(5) . . ?
N6 C16 O2 126.1(3) . . ?
N6 C16 C17 117.4(2) . . ?
O2 C16 C17 116.5(2) . . ?
N7 C17 C18 122.4(3) . . ?
N7 C17 C16 115.1(2) . . ?
C18 C17 C16 122.5(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120(3) . . ?
C18 C19 H19 121(3) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 122(2) . . ?
C21 C20 H20 118(3) . . ?
N7 C21 C20 122.9(3) . . ?
N7 C21 H21 116(2) . . ?
C20 C21 H21 121(2) . . ?
S1 O3 Dy1 161.1(2) . . ?
O5 S1 O4 116.1(2) . . ?
O5 S1 O3 113.47(19) . . ?
O4 S1 O3 114.5(2) . . ?
O5 S1 C22 104.4(2) . . ?
O4 S1 C22 104.5(2) . . ?
O3 S1 C22 101.78(19) . . ?
F2 C22 F3 107.3(5) . . ?
F2 C22 F1 108.6(5) . . ?
F3 C22 F1 108.2(4) . . ?
F2 C22 S1 111.6(4) . . ?
F3 C22 S1 111.4(3) . . ?
F1 C22 S1 109.6(3) . . ?
S1A O3A Dy1 154(2) . . ?
O4A S1A O5A 113.0(16) . . ?
O4A S1A O3A 113.6(17) . . ?
O5A S1A O3A 112.8(18) . . ?
O4A S1A C22A 105.8(13) . . ?
O5A S1A C22A 106.1(14) . . ?
O3A S1A C22A 104.7(15) . . ?
F2A C22A F3A 101.6(18) . . ?
F2A C22A F1A 123(2) . . ?
F3A C22A F1A 108(2) . . ?
F2A C22A S1A 109.5(15) . . ?
F3A C22A S1A 111.8(15) . . ?
F1A C22A S1A 103.1(18) . . ?
C24 O1M Dy1 124.9(2) . . ?
Dy1 O1M H1MB 123.8 . . ?
Dy1 O1M H1MA 101.5 . . ?
H1MB O1M H1MA 101.0 . . ?
O1M C24 H24A 109.5 . . ?
O1M C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O1M C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 O25 H25 114.3 . . ?
O25 C26 H26A 109.5 . . ?
O25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 S2 O8 116.10(19) . . ?
O7 S2 O6 115.17(19) . . ?
O8 S2 O6 113.00(18) . . ?
O7 S2 C23 104.7(2) . . ?
O8 S2 C23 103.1(2) . . ?
O6 S2 C23 102.5(2) . . ?
F6 C23 F4 109.2(5) . . ?
F6 C23 F5 107.4(5) . . ?
F4 C23 F5 106.9(4) . . ?
F6 C23 S2 112.4(4) . . ?
F4 C23 S2 110.2(3) . . ?
F5 C23 S2 110.6(3) . . ?

_refine_diff_density_max         1.217
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.086

_shelxl_version_number           2014/6

# SQUEEZE RESULTS (Version = 100822)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.171 0.249 0.787 33 0 ' '
2 0.500 1.000 0.000 154 31 ' '
3 0.829 0.751 0.212 33 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;                      
The unit cell contains 1 methanol 1 water solvent molecules which 
have been treated as a diffuse contribution to the overall
scattering without specific  atom positions by SQUEEZE/PLATON.
;




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lcs2215(AA395A)
_database_code_depnum_ccdc_archive 'CCDC 2205303'
loop_
_audit_author_name
_audit_author_address
'Luis Cunha Silva'
;LAQV REQUIMTE, UNIV OF PORTO 
Portugal
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '02 September 2022'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H54 Dy4 N14 O18, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H58 Cl4 Dy4 N14 O18'
_chemical_formula_weight         2006.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8636(9)
_cell_length_b                   12.8360(10)
_cell_length_c                   14.6728(11)
_cell_angle_alpha                69.412(2)
_cell_angle_beta                 83.157(3)
_cell_angle_gamma                84.392(3)
_cell_volume                     1898.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9094
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      26.45

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.101
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            150248
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.668
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.988


_reflns_number_total             9340
_reflns_number_gt                8382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'


_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+21.3822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9340
_refine_ls_number_parameters     438
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.44095(2) 0.42585(2) 0.42710(2) 0.01495(7) Uani 1 1 d . . . . .
Dy2 Dy 0.52973(2) 0.24842(2) 0.68025(2) 0.01614(7) Uani 1 1 d . . . . .
O2 O 0.4206(4) 0.2484(3) 0.5462(3) 0.0194(7) Uani 1 1 d . . . . .
O1 O 0.4390(3) 0.4295(3) 0.5850(3) 0.0174(7) Uani 1 1 d . . . . .
H1 H 0.3523 0.4418 0.6125 0.021 Uiso 1 1 calc R U . . .
O5 O 0.6361(4) 0.3322(4) 0.4275(3) 0.0297(9) Uani 1 1 d . . . . .
O4 O 0.6779(4) 0.1998(3) 0.5694(3) 0.0257(8) Uani 1 1 d . . . . .
O3 O 0.6708(4) 0.3974(3) 0.6230(3) 0.0189(7) Uani 1 1 d . . . . .
O9 O 0.4972(4) 0.6725(3) 0.1945(3) 0.0251(8) Uani 1 1 d . . . . .
O6 O 0.3248(4) 0.2200(4) 0.7576(3) 0.0322(9) Uani 1 1 d . . . . .
O8 O 0.4732(4) 0.4894(3) 0.2593(3) 0.0281(9) Uani 1 1 d . . . . .
O7 O 0.2365(5) 0.3936(5) 0.7189(4) 0.0443(13) Uani 1 1 d . . . . .
N1 N 0.4034(5) 0.0577(4) 0.5996(3) 0.0244(10) Uani 1 1 d . . . . .
N3 N 0.5814(5) 0.0622(4) 0.8205(3) 0.0239(9) Uani 1 1 d . . . . .
N7 N 0.3681(4) 0.2735(4) 0.3684(3) 0.0199(9) Uani 1 1 d . . . . .
N2 N 0.4547(5) 0.0620(4) 0.6800(4) 0.0247(10) Uani 1 1 d . . . . .
N6 N 0.7968(4) 0.5771(4) 0.5504(3) 0.0203(9) Uani 1 1 d . . . . .
N5 N 0.8158(5) 0.3094(4) 0.7342(4) 0.0256(10) Uani 1 1 d . . . . .
N4 N 0.7332(5) 0.2235(4) 0.7666(3) 0.0229(9) Uani 1 1 d . . . . .
C1 C 0.3974(5) 0.1596(4) 0.5335(4) 0.0204(10) Uani 1 1 d . . . . .
C2 C 0.4439(6) -0.0260(5) 0.7576(4) 0.0267(12) Uani 1 1 d . . . . .
C4 C 0.6614(6) 0.0600(5) 0.8830(4) 0.0251(11) Uani 1 1 d . . . . .
C3 C 0.5161(6) -0.0275(5) 0.8375(4) 0.0236(11) Uani 1 1 d . . . . .
C21 C 0.3181(6) 0.0819(5) 0.4163(5) 0.0281(12) Uani 1 1 d . . . . .
H21 H 0.3183 0.0092 0.4641 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6957(5) 0.2452(4) 0.4786(4) 0.0196(10) Uani 1 1 d . . . . .
C17 C 0.3599(5) 0.1703(4) 0.4356(4) 0.0221(10) Uani 1 1 d . . . . .
C18 C 0.3308(8) 0.2926(6) 0.2807(5) 0.0393(16) Uani 1 1 d . . . . .
H18 H 0.3369 0.3651 0.2330 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7934(6) 0.1905(5) 0.4241(5) 0.0293(12) Uani 1 1 d . . . . .
H23A H 0.8535 0.1448 0.4691 0.044 Uiso 1 1 calc R U . . .
H23B H 0.8365 0.2482 0.3702 0.044 Uiso 1 1 calc R U . . .
H23C H 0.7534 0.1433 0.3979 0.044 Uiso 1 1 calc R U . . .
C6 C 0.7746(5) 0.3913(4) 0.6597(4) 0.0195(10) Uani 1 1 d . . . . .
C11 C 0.9763(5) 0.4851(5) 0.6331(4) 0.0263(11) Uani 1 1 d . . . . .
H11 H 1.0122 0.4219 0.6807 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8647(5) 0.6647(5) 0.4996(4) 0.0257(11) Uani 1 1 d . . . . .
H8 H 0.8261 0.7273 0.4533 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8533(5) 0.4882(5) 0.6143(4) 0.0203(10) Uani 1 1 d . . . . .
C5 C 0.7411(6) 0.1555(5) 0.8550(4) 0.0260(11) Uani 1 1 d . . . . .
C9 C 0.9890(6) 0.6674(5) 0.5120(5) 0.0307(13) Uani 1 1 d . . . . .
H9 H 1.0350 0.7301 0.4742 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2759(7) 0.1022(5) 0.3250(5) 0.0348(14) Uani 1 1 d . . . . .
H20 H 0.2434 0.0442 0.3106 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2821(7) 0.2086(6) 0.2555(5) 0.0368(15) Uani 1 1 d . . . . .
H19 H 0.2545 0.2248 0.1926 0.044 Uiso 1 1 calc R U . . .
C10 C 1.0451(6) 0.5757(5) 0.5815(5) 0.0321(13) Uani 1 1 d . . . . .
H10 H 1.1293 0.5758 0.5929 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3767(9) -0.1251(6) 0.7659(6) 0.0455(19) Uani 1 1 d . . . . .
H16A H 0.4085 -0.1522 0.7124 0.068 Uiso 1 1 calc R U . . .
H16B H 0.2878 -0.1042 0.7620 0.068 Uiso 1 1 calc R U . . .
H16C H 0.3896 -0.1840 0.8286 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5234(6) -0.1194(5) 0.9229(4) 0.0285(12) Uani 1 1 d . . . . .
H15 H 0.4760 -0.1817 0.9335 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2418(6) 0.2932(6) 0.7713(5) 0.0353(15) Uani 1 1 d . . . . .
C12 C 0.8225(8) 0.1682(7) 0.9241(5) 0.0451(19) Uani 1 1 d . . . . .
H12A H 0.8551 0.2426 0.8976 0.068 Uiso 1 1 calc R U . . .
H12B H 0.8917 0.1115 0.9332 0.068 Uiso 1 1 calc R U . . .
H12C H 0.7746 0.1589 0.9871 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5999(7) -0.1205(5) 0.9930(5) 0.0337(14) Uani 1 1 d . . . . .
H14 H 0.6030 -0.1810 1.0531 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6718(6) -0.0292(5) 0.9714(4) 0.0317(13) Uani 1 1 d . . . . .
H13 H 0.7273 -0.0273 1.0161 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1509(8) 0.2589(10) 0.8558(7) 0.077(4) Uani 1 1 d . . . . .
H25A H 0.1845 0.2655 0.9125 0.115 Uiso 1 1 calc R U . . .
H25B H 0.1324 0.1813 0.8697 0.115 Uiso 1 1 calc R U . . .
H25C H 0.0746 0.3069 0.8420 0.115 Uiso 1 1 calc R U . . .
C26 C 0.4912(7) 0.5790(5) 0.1882(4) 0.0334(14) Uani 1 1 d . . . . .
C27 C 0.4982(15) 0.5737(8) 0.0868(6) 0.083(4) Uani 1 1 d . U . . .
H27A H 0.4300 0.6208 0.0521 0.125 Uiso 1 1 calc R U . . .
H27B H 0.4915 0.4964 0.0912 0.125 Uiso 1 1 calc R U . . .
H27C H 0.5777 0.6003 0.0512 0.125 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0457(4) 0.0404(3) 0.6358(3) 0.0878(9) Uani 1 1 d . . . . .
Cl2 Cl 0.0366(8) -0.0228(5) 0.8445(3) 0.188(4) Uani 1 1 d . . . . .
C28 C 0.0703(14) 0.0818(11) 0.7307(9) 0.084(4) Uani 1 1 d . . . . .
H28A H 0.0172 0.1500 0.7275 0.101 Uiso 1 1 calc R U . . .
H28B H 0.1580 0.1001 0.7245 0.101 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O8 2.299(4) . ?
Dy1 O1 2.316(4) 2_666 ?
Dy1 O5 2.332(4) . ?
Dy1 O1 2.332(4) . ?
Dy1 O2 2.344(4) . ?
Dy1 O3 2.380(4) 2_666 ?
Dy1 N6 2.567(5) 2_666 ?
Dy1 N7 2.615(4) . ?
Dy1 Dy1 3.7205(5) 2_666 ?
Dy1 Dy2 3.7933(4) . ?
Dy1 Dy2 3.9463(4) 2_666 ?
Dy2 O4 2.350(4) . ?
Dy2 O9 2.370(4) 2_666 ?
Dy2 O6 2.376(5) . ?
Dy2 O2 2.415(4) . ?
Dy2 O3 2.419(4) . ?
Dy2 O1 2.434(4) . ?
Dy2 N2 2.604(5) . ?
Dy2 N3 2.611(5) . ?
Dy2 N4 2.615(5) . ?
Dy2 Dy1 3.9463(4) 2_666 ?
O2 C1 1.270(6) . ?
O1 Dy1 2.316(4) 2_666 ?
O1 H1 1.0000 . ?
O5 C22 1.271(7) . ?
O4 C22 1.251(7) . ?
O3 C6 1.290(6) . ?
O3 Dy1 2.380(4) 2_666 ?
O9 C26 1.244(7) . ?
O9 Dy2 2.370(4) 2_666 ?
O6 C24 1.289(9) . ?
O8 C26 1.266(7) . ?
O7 C24 1.247(9) . ?
N1 C1 1.327(7) . ?
N1 N2 1.383(7) . ?
N3 C4 1.328(8) . ?
N3 C3 1.343(8) . ?
N7 C18 1.329(8) . ?
N7 C17 1.349(7) . ?
N2 C2 1.294(7) . ?
N6 C8 1.343(7) . ?
N6 C7 1.344(7) . ?
N6 Dy1 2.567(5) 2_666 ?
N5 C6 1.310(7) . ?
N5 N4 1.404(7) . ?
N4 C5 1.291(7) . ?
C1 C17 1.497(8) . ?
C2 C3 1.481(8) . ?
C2 C16 1.489(9) . ?
C4 C13 1.403(8) . ?
C4 C5 1.480(8) . ?
C3 C15 1.391(8) . ?
C21 C17 1.389(7) . ?
C21 C20 1.396(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.518(8) . ?
C18 C19 1.420(9) . ?
C18 H18 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 C7 1.487(7) . ?
C11 C10 1.378(8) . ?
C11 C7 1.391(8) . ?
C11 H11 0.9500 . ?
C8 C9 1.390(8) . ?
C8 H8 0.9500 . ?
C5 C12 1.482(9) . ?
C9 C10 1.400(9) . ?
C9 H9 0.9500 . ?
C20 C19 1.390(9) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C10 H10 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 C14 1.393(9) . ?
C15 H15 0.9500 . ?
C24 C25 1.454(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C13 1.394(9) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.505(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cl1 C28 1.712(14) . ?
Cl2 C28 1.760(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
O8 Dy1 O1 84.30(14) . 2_666 ?
O8 Dy1 O5 86.82(16) . . ?
O1 Dy1 O5 81.49(14) 2_666 . ?
O8 Dy1 O1 157.32(14) . . ?
O1 Dy1 O1 73.65(14) 2_666 . ?
O5 Dy1 O1 94.96(15) . . ?
O8 Dy1 O2 133.65(14) . . ?
O1 Dy1 O2 131.52(13) 2_666 . ?
O5 Dy1 O2 73.75(14) . . ?
O1 Dy1 O2 67.90(13) . . ?
O8 Dy1 O3 75.56(14) . 2_666 ?
O1 Dy1 O3 67.42(13) 2_666 2_666 ?
O5 Dy1 O3 145.33(14) . 2_666 ?
O1 Dy1 O3 90.79(13) . 2_666 ?
O2 Dy1 O3 139.00(13) . 2_666 ?
O8 Dy1 N6 100.33(16) . 2_666 ?
O1 Dy1 N6 127.85(14) 2_666 2_666 ?
O5 Dy1 N6 150.12(15) . 2_666 ?
O1 Dy1 N6 89.36(14) . 2_666 ?
O2 Dy1 N6 80.64(14) . 2_666 ?
O3 Dy1 N6 63.86(14) 2_666 2_666 ?
O8 Dy1 N7 72.98(14) . . ?
O1 Dy1 N7 154.29(14) 2_666 . ?
O5 Dy1 N7 85.32(16) . . ?
O1 Dy1 N7 129.70(13) . . ?
O2 Dy1 N7 63.99(13) . . ?
O3 Dy1 N7 116.46(13) 2_666 . ?
N6 Dy1 N7 69.53(15) 2_666 . ?
O8 Dy1 Dy1 121.10(11) . 2_666 ?
O1 Dy1 Dy1 36.98(9) 2_666 2_666 ?
O5 Dy1 Dy1 87.83(12) . 2_666 ?
O1 Dy1 Dy1 36.67(9) . 2_666 ?
O2 Dy1 Dy1 100.18(9) . 2_666 ?
O3 Dy1 Dy1 76.68(9) 2_666 2_666 ?
N6 Dy1 Dy1 112.01(11) 2_666 2_666 ?
N7 Dy1 Dy1 163.99(10) . 2_666 ?
O8 Dy1 Dy2 152.77(12) . . ?
O1 Dy1 Dy2 94.07(9) 2_666 . ?
O5 Dy1 Dy2 66.11(11) . . ?
O1 Dy1 Dy2 38.20(9) . . ?
O2 Dy1 Dy2 37.81(9) . . ?
O3 Dy1 Dy2 128.77(9) 2_666 . ?
N6 Dy1 Dy2 102.00(10) 2_666 . ?
N7 Dy1 Dy2 100.63(10) . . ?
Dy1 Dy1 Dy2 63.355(9) 2_666 . ?
O8 Dy1 Dy2 68.42(10) . 2_666 ?
O1 Dy1 Dy2 34.78(9) 2_666 2_666 ?
O5 Dy1 Dy2 110.70(11) . 2_666 ?
O1 Dy1 Dy2 89.96(9) . 2_666 ?
O2 Dy1 Dy2 157.84(9) . 2_666 ?
O3 Dy1 Dy2 35.00(9) 2_666 2_666 ?
N6 Dy1 Dy2 98.83(10) 2_666 2_666 ?
N7 Dy1 Dy2 136.79(10) . 2_666 ?
Dy1 Dy1 Dy2 59.223(8) 2_666 2_666 ?
Dy2 Dy1 Dy2 122.578(7) . 2_666 ?
O4 Dy2 O9 143.76(15) . 2_666 ?
O4 Dy2 O6 143.97(16) . . ?
O9 Dy2 O6 71.38(16) 2_666 . ?
O4 Dy2 O2 73.11(14) . . ?
O9 Dy2 O2 138.37(14) 2_666 . ?
O6 Dy2 O2 79.30(15) . . ?
O4 Dy2 O3 74.91(14) . . ?
O9 Dy2 O3 76.41(13) 2_666 . ?
O6 Dy2 O3 137.47(14) . . ?
O2 Dy2 O3 109.50(12) . . ?
O4 Dy2 O1 104.58(13) . . ?
O9 Dy2 O1 82.48(13) 2_666 . ?
O6 Dy2 O1 83.70(14) . . ?
O2 Dy2 O1 65.18(12) . . ?
O3 Dy2 O1 64.96(12) . . ?
O4 Dy2 N2 76.88(16) . . ?
O9 Dy2 N2 129.62(15) 2_666 . ?
O6 Dy2 N2 69.46(16) . . ?
O2 Dy2 N2 60.49(14) . . ?
O3 Dy2 N2 151.77(15) . . ?
O1 Dy2 N2 122.46(14) . . ?
O4 Dy2 N3 91.50(15) . . ?
O9 Dy2 N3 84.86(15) 2_666 . ?
O6 Dy2 N3 82.87(16) . . ?
O2 Dy2 N3 120.55(14) . . ?
O3 Dy2 N3 121.34(14) . . ?
O1 Dy2 N3 163.91(14) . . ?
N2 Dy2 N3 60.12(16) . . ?
O4 Dy2 N4 78.45(15) . . ?
O9 Dy2 N4 68.52(15) 2_666 . ?
O6 Dy2 N4 126.60(16) . . ?
O2 Dy2 N4 151.56(15) . . ?
O3 Dy2 N4 61.34(13) . . ?
O1 Dy2 N4 123.18(13) . . ?
N2 Dy2 N4 113.56(15) . . ?
N3 Dy2 N4 60.05(15) . . ?
O4 Dy2 Dy1 73.89(10) . . ?
O9 Dy2 Dy1 118.77(10) 2_666 . ?
O6 Dy2 Dy1 97.13(12) . . ?
O2 Dy2 Dy1 36.52(9) . . ?
O3 Dy2 Dy1 74.79(9) . . ?
O1 Dy2 Dy1 36.34(9) . . ?
N2 Dy2 Dy1 96.53(11) . . ?
N3 Dy2 Dy1 155.23(11) . . ?
N4 Dy2 Dy1 132.77(10) . . ?
O4 Dy2 Dy1 98.10(10) . 2_666 ?
O9 Dy2 Dy1 68.46(10) 2_666 2_666 ?
O6 Dy2 Dy1 106.17(11) . 2_666 ?
O2 Dy2 Dy1 93.05(9) . 2_666 ?
O3 Dy2 Dy1 34.35(9) . 2_666 ?
O1 Dy2 Dy1 32.87(9) . 2_666 ?
N2 Dy2 Dy1 153.49(11) . 2_666 ?
N3 Dy2 Dy1 146.38(11) . 2_666 ?
N4 Dy2 Dy1 90.35(10) . 2_666 ?
Dy1 Dy2 Dy1 57.423(7) . 2_666 ?
C1 O2 Dy1 127.4(3) . . ?
C1 O2 Dy2 123.0(3) . . ?
Dy1 O2 Dy2 105.68(14) . . ?
Dy1 O1 Dy1 106.35(14) 2_666 . ?
Dy1 O1 Dy2 112.35(15) 2_666 . ?
Dy1 O1 Dy2 105.46(14) . . ?
Dy1 O1 H1 110.8 2_666 . ?
Dy1 O1 H1 110.8 . . ?
Dy2 O1 H1 110.8 . . ?
C22 O5 Dy1 140.4(4) . . ?
C22 O4 Dy2 129.3(4) . . ?
C6 O3 Dy1 117.4(3) . 2_666 ?
C6 O3 Dy2 122.9(3) . . ?
Dy1 O3 Dy2 110.65(15) 2_666 . ?
C26 O9 Dy2 137.2(4) . 2_666 ?
C24 O6 Dy2 128.3(4) . . ?
C26 O8 Dy1 140.2(4) . . ?
C1 N1 N2 108.7(4) . . ?
C4 N3 C3 119.4(5) . . ?
C4 N3 Dy2 119.8(4) . . ?
C3 N3 Dy2 120.3(4) . . ?
C18 N7 C17 118.5(5) . . ?
C18 N7 Dy1 124.8(4) . . ?
C17 N7 Dy1 116.5(3) . . ?
C2 N2 N1 115.3(5) . . ?
C2 N2 Dy2 123.2(4) . . ?
N1 N2 Dy2 120.6(3) . . ?
C8 N6 C7 118.0(5) . . ?
C8 N6 Dy1 127.1(4) . 2_666 ?
C7 N6 Dy1 113.1(3) . 2_666 ?
C6 N5 N4 110.0(5) . . ?
C5 N4 N5 115.7(5) . . ?
C5 N4 Dy2 121.0(4) . . ?
N5 N4 Dy2 119.3(3) . . ?
O2 C1 N1 125.8(5) . . ?
O2 C1 C17 117.4(5) . . ?
N1 C1 C17 116.8(5) . . ?
N2 C2 C3 114.5(5) . . ?
N2 C2 C16 124.7(6) . . ?
C3 C2 C16 120.5(5) . . ?
N3 C4 C13 122.0(6) . . ?
N3 C4 C5 117.0(5) . . ?
C13 C4 C5 121.0(6) . . ?
N3 C3 C15 121.4(5) . . ?
N3 C3 C2 116.3(5) . . ?
C15 C3 C2 122.2(5) . . ?
C17 C21 C20 118.5(6) . . ?
C17 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
O4 C22 O5 125.2(5) . . ?
O4 C22 C23 117.8(5) . . ?
O5 C22 C23 117.0(5) . . ?
N7 C17 C21 123.1(5) . . ?
N7 C17 C1 114.1(5) . . ?
C21 C17 C1 122.8(5) . . ?
N7 C18 C19 122.4(6) . . ?
N7 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C6 N5 126.4(5) . . ?
O3 C6 C7 116.5(5) . . ?
N5 C6 C7 117.1(5) . . ?
C10 C11 C7 118.7(6) . . ?
C10 C11 H11 120.6 . . ?
C7 C11 H11 120.6 . . ?
N6 C8 C9 122.8(6) . . ?
N6 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
N6 C7 C11 123.0(5) . . ?
N6 C7 C6 114.1(5) . . ?
C11 C7 C6 122.8(5) . . ?
N4 C5 C4 114.0(5) . . ?
N4 C5 C12 124.5(6) . . ?
C4 C5 C12 121.4(5) . . ?
C8 C9 C10 118.4(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C19 C20 C21 119.0(6) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C19 C18 118.4(6) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C15 C14 120.2(6) . . ?
C3 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O7 C24 O6 124.4(6) . . ?
O7 C24 C25 117.0(7) . . ?
O6 C24 C25 118.6(7) . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C14 C15 117.4(6) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C14 C13 C4 119.4(6) . . ?
C14 C13 H13 120.3 . . ?
C4 C13 H13 120.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C26 O8 125.6(6) . . ?
O9 C26 C27 116.9(6) . . ?
O8 C26 C27 117.3(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl1 C28 Cl2 111.6(8) . . ?
Cl1 C28 H28A 109.3 . . ?
Cl2 C28 H28A 109.3 . . ?
Cl1 C28 H28B 109.3 . . ?
Cl2 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?

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
C1 N1 N2 C2 166.9(6) . . . . ?
C1 N1 N2 Dy2 -2.6(6) . . . . ?
C6 N5 N4 C5 -159.4(5) . . . . ?
C6 N5 N4 Dy2 -1.7(6) . . . . ?
Dy1 O2 C1 N1 170.0(4) . . . . ?
Dy2 O2 C1 N1 15.6(8) . . . . ?
Dy1 O2 C1 C17 -10.0(7) . . . . ?
Dy2 O2 C1 C17 -164.4(4) . . . . ?
N2 N1 C1 O2 -7.8(8) . . . . ?
N2 N1 C1 C17 172.2(5) . . . . ?
N1 N2 C2 C3 170.7(5) . . . . ?
Dy2 N2 C2 C3 -20.1(8) . . . . ?
N1 N2 C2 C16 -3.0(10) . . . . ?
Dy2 N2 C2 C16 166.2(6) . . . . ?
C3 N3 C4 C13 -6.1(9) . . . . ?
Dy2 N3 C4 C13 165.4(5) . . . . ?
C3 N3 C4 C5 173.1(5) . . . . ?
Dy2 N3 C4 C5 -15.4(7) . . . . ?
C4 N3 C3 C15 5.0(9) . . . . ?
Dy2 N3 C3 C15 -166.5(4) . . . . ?
C4 N3 C3 C2 -170.8(5) . . . . ?
Dy2 N3 C3 C2 17.8(7) . . . . ?
N2 C2 C3 N3 1.0(8) . . . . ?
C16 C2 C3 N3 175.0(6) . . . . ?
N2 C2 C3 C15 -174.7(6) . . . . ?
C16 C2 C3 C15 -0.7(10) . . . . ?
Dy2 O4 C22 O5 2.2(8) . . . . ?
Dy2 O4 C22 C23 -175.8(4) . . . . ?
Dy1 O5 C22 O4 -29.4(10) . . . . ?
Dy1 O5 C22 C23 148.7(5) . . . . ?
C18 N7 C17 C21 2.3(9) . . . . ?
Dy1 N7 C17 C21 177.5(5) . . . . ?
C18 N7 C17 C1 -176.6(6) . . . . ?
Dy1 N7 C17 C1 -1.4(6) . . . . ?
C20 C21 C17 N7 -3.9(10) . . . . ?
C20 C21 C17 C1 174.9(6) . . . . ?
O2 C1 C17 N7 6.7(8) . . . . ?
N1 C1 C17 N7 -173.3(5) . . . . ?
O2 C1 C17 C21 -172.2(6) . . . . ?
N1 C1 C17 C21 7.8(9) . . . . ?
C17 N7 C18 C19 0.3(11) . . . . ?
Dy1 N7 C18 C19 -174.4(6) . . . . ?
Dy1 O3 C6 N5 140.1(5) 2_666 . . . ?
Dy2 O3 C6 N5 -3.7(8) . . . . ?
Dy1 O3 C6 C7 -38.3(6) 2_666 . . . ?
Dy2 O3 C6 C7 177.9(3) . . . . ?
N4 N5 C6 O3 3.4(8) . . . . ?
N4 N5 C6 C7 -178.2(5) . . . . ?
C7 N6 C8 C9 -1.3(9) . . . . ?
Dy1 N6 C8 C9 162.4(5) 2_666 . . . ?
C8 N6 C7 C11 3.1(8) . . . . ?
Dy1 N6 C7 C11 -162.8(5) 2_666 . . . ?
C8 N6 C7 C6 -174.3(5) . . . . ?
Dy1 N6 C7 C6 19.8(6) 2_666 . . . ?
C10 C11 C7 N6 -2.5(9) . . . . ?
C10 C11 C7 C6 174.7(6) . . . . ?
O3 C6 C7 N6 9.8(7) . . . . ?
N5 C6 C7 N6 -168.7(5) . . . . ?
O3 C6 C7 C11 -167.5(5) . . . . ?
N5 C6 C7 C11 13.9(8) . . . . ?
N5 N4 C5 C4 -174.3(5) . . . . ?
Dy2 N4 C5 C4 28.4(7) . . . . ?
N5 N4 C5 C12 5.0(10) . . . . ?
Dy2 N4 C5 C12 -152.4(6) . . . . ?
N3 C4 C5 N4 -8.1(8) . . . . ?
C13 C4 C5 N4 171.1(6) . . . . ?
N3 C4 C5 C12 172.6(7) . . . . ?
C13 C4 C5 C12 -8.2(10) . . . . ?
N6 C8 C9 C10 -1.1(10) . . . . ?
C17 C21 C20 C19 2.8(11) . . . . ?
C21 C20 C19 C18 -0.3(12) . . . . ?
N7 C18 C19 C20 -1.3(12) . . . . ?
C7 C11 C10 C9 0.0(10) . . . . ?
C8 C9 C10 C11 1.6(10) . . . . ?
N3 C3 C15 C14 -0.4(10) . . . . ?
C2 C3 C15 C14 175.1(6) . . . . ?
Dy2 O6 C24 O7 26.4(10) . . . . ?
Dy2 O6 C24 C25 -150.6(7) . . . . ?
C3 C15 C14 C13 -3.1(10) . . . . ?
C15 C14 C13 C4 2.0(10) . . . . ?
N3 C4 C13 C14 2.6(10) . . . . ?
C5 C4 C13 C14 -176.6(6) . . . . ?
Dy2 O9 C26 O8 -5.0(13) 2_666 . . . ?
Dy2 O9 C26 C27 171.1(8) 2_666 . . . ?
Dy1 O8 C26 O9 0.4(13) . . . . ?
Dy1 O8 C26 C27 -175.7(8) . . . . ?

_refine_diff_density_max         3.200
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.249






#=============================================================================#
#    Luis Cunha-Silva @ LAQV - REQUIMTE & DQB FCUP  *  02/09/2022  *   END    #
#=============================================================================#
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       'Magnetic properties'
