# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_20190613d
_database_code_depnum_ccdc_archive 'CCDC 1963692'
loop_
_audit_author_name
_audit_author_address
'Hao-Ling Sun'
;College of Chemistry Beijing Normal University
China
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H42 Dy2 N10 O10, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C51 H48 Cl2 Dy2 N12 O18'
_chemical_formula_weight         1512.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 O20 N10 Dy2 Cl2'
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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   8.16350(10)
_cell_length_b                   21.80270(10)
_cell_length_c                   15.99770(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.6120(10)
_cell_angle_gamma                90
_cell_volume                     2807.40(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38284
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.4550
_cell_measurement_theta_min      4.8920
_shelx_estimated_absorpt_T_max   0.651
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    15.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75666
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.769
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -26.00   1.00    5.00    --  -41.49 -37.00   0.00   89
  2  ω    -37.00  -9.00   1.00    5.00    --  -41.49 -77.00  30.00   28
  3  ω    -58.00 -11.00   1.00    5.00    --  -41.49 -77.00 -90.00   47
  4  ω    -82.00 -54.00   1.00    5.00    --  -41.49 -77.00  30.00   28
  5  ω    -45.00 -13.00   1.00    5.00    --  -41.49 -77.00 -30.00   32
  6  ω   -102.00  -9.00   1.00    5.00    --  -41.49 -77.00 120.00   93
  7  ω   -111.00 -74.00   1.00    5.00    --  -41.49 -77.00-180.00   37
  8  ω    -45.00 -18.00   1.00    5.00    --  -41.49 -37.00 -90.00   27
  9  ω    -66.00  33.00   1.00    5.00    --  -41.49  37.00  90.00   99
 10  ω    -46.00  -9.00   1.00    5.00    --  -41.49 -77.00-180.00   37
 11  ω    -56.00  33.00   1.00    5.00    --  -41.49  37.00 -30.00   89
 12  ω   -104.00 -76.00   1.00    5.00    --  -41.49 -57.00 -30.00   28
 13  ω   -117.00 -88.00   1.00    5.00    --  -41.49 -77.00 -30.00   29
 14  ω    -87.00 -18.00   1.00    5.00    --  -41.49 -37.00-180.00   69
 15  ω   -108.00 -54.00   1.00    5.00    --  -41.49 -37.00 -90.00   54
 16  ω    -74.00 -15.00   1.00    5.00    --  -41.49 -57.00 150.00   59
 17  ω    -40.00 -13.00   1.00    5.00    --  -41.49 -57.00 -30.00   27
 18  ω     41.00  81.00   1.00    5.00    --   41.49 -99.00  60.00   40
 19  ω      1.00  59.00   1.00    5.00    --   41.49 -99.00-180.00   58
 20  ω     48.00  98.00   1.00    5.00    --   41.49-125.00 -30.00   50
 21  ω      4.00  29.00   1.00    5.00    --   41.49  90.00  48.65   25
 22  ω      1.00  32.00   1.00    5.00    --   41.49 -99.00-120.00   31
 23  ω    116.00 165.00   1.00   15.00    --  112.00  61.00-180.00   49
 24  ω     83.00 109.00   1.00   15.00    --  112.00  61.00-180.00   26
 25  ω     41.00  68.00   1.00   15.00    --  112.00 -94.00-120.00   27
 26  ω     42.00 106.00   1.00   15.00    --  112.00-111.00   0.00   64
 27  ω     83.00 109.00   1.00   15.00    --  112.00  61.00 -90.00   26
 28  ω    129.00 177.00   1.00   15.00    --  112.00  61.00 -90.00   48
 29  ω     79.00 153.00   1.00   15.00    --  112.00  77.00 -60.00   74
 30  ω     84.00 111.00   1.00   15.00    --  112.00  61.00   0.00   27
 31  ω     83.00 126.00   1.00   15.00    --  112.00  61.00  60.00   43
 32  ω    124.00 178.00   1.00   15.00    --  112.00  77.00-180.00   54
 33  ω     79.00 105.00   1.00   15.00    --  112.00  77.00-180.00   26
 34  ω     86.00 113.00   1.00   15.00    --  112.00-111.00-150.00   27
 35  ω     83.00 109.00   1.00   15.00    --  112.00  61.00 -30.00   26
 36  ω    135.00 162.00   1.00   15.00    --  112.00  77.00 -30.00   27
 37  ω     83.00 133.00   1.00   15.00    --  112.00  61.00 120.00   50
 38  ω     79.00 105.00   1.00   15.00    --  112.00  77.00 -90.00   26
 39  ω     83.00 167.00   1.00   15.00    --  112.00  61.00-120.00   84
 40  ω     79.00 105.00   1.00   15.00    --  112.00  77.00 -30.00   26
 41  ω    125.00 178.00   1.00   15.00    --  112.00  77.00 120.00   53
 42  ω     79.00 105.00   1.00   15.00    --  112.00  77.00 120.00   26
 43  ω     79.00 105.00   1.00   15.00    --  112.00  77.00  30.00   26
 44  ω    117.00 144.00   1.00   15.00    --  112.00  77.00  30.00   27
 45  ω     83.00 166.00   1.00   15.00    --  112.00  61.00  30.00   83
 46  ω    122.00 150.00   1.00   15.00    --  112.00  77.00 -90.00   28
 47  ω    117.00 168.00   1.00   15.00    --  112.00  77.00 150.00   51
 48  ω    122.00 171.00   1.00   15.00    --  112.00  61.00 -30.00   49
 49  ω     38.00  73.00   1.00   15.00    --  112.00 -77.00 120.00   35
 50  ω     79.00 106.00   1.00   15.00    --  112.00  77.00 150.00   27
 51  ω     83.00 170.00   1.00   15.00    --  112.00  61.00 -60.00   87
 52  ω     87.00 142.00   1.00   15.00    --  112.00  45.00  30.00   55
 53  ω     37.00 113.00   1.00   15.00    --  112.00-111.00  30.00   76
 54  ω     79.00 106.00   1.00   15.00    --  112.00  77.00   0.00   27
 55  ω    144.00 172.00   1.00   15.00    --  112.00  77.00   0.00   28
 56  ω     79.00 116.00   1.00   15.00    --  112.00  77.00-120.00   37
 57  ω     34.00  71.00   1.00   15.00    --  112.00 -94.00-180.00   37
 58  ω     84.00 122.00   1.00   15.00    --  112.00  61.00-150.00   38
 59  ω     39.00  94.00   1.00   15.00    --  112.00-111.00 120.00   55
 60  ω     86.00 113.00   1.00   15.00    --  112.00-111.00-120.00   27
 61  ω     83.00 132.00   1.00   15.00    --  112.00  61.00 150.00   49
 62  ω     86.00 113.00   1.00   15.00    --  112.00  45.00-180.00   27
 63  ω     37.00  76.00   1.00   15.00    --  112.00-111.00-120.00   39
 64  ω    133.00 167.00   1.00   15.00    --  112.00  77.00  90.00   34
 65  ω     79.00 113.00   1.00   15.00    --  112.00-111.00  90.00   34
 66  ω     79.00 168.00   1.00   15.00    --  112.00  77.00-150.00   89
 67  ω     34.00  91.00   1.00   15.00    --  112.00 -97.00 129.00   57
 68  ω     80.00 113.00   1.00   15.00    --  112.00-111.00  60.00   33
 69  ω     79.00 105.00   1.00   15.00    --  112.00  77.00  90.00   26
 70  ω     39.00  64.00   1.00   15.00    --  112.00-111.00  60.00   25
 71  ω     86.00 122.00   1.00   15.00    --  112.00  45.00 150.00   36
 72  ω    137.00 164.00   1.00   15.00    --  112.00  45.00 150.00   27
 73  ω     36.00 113.00   1.00   15.00    --  112.00-111.00 -30.00   77
 74  ω    109.00 143.00   1.00   15.00    --  112.00 111.00  30.00   34
 75  ω    150.00 176.00   1.00   15.00    --  112.00 111.00  30.00   26
 76  ω    126.00 168.00   1.00   15.00    --  112.00  45.00   0.00   42
 77  ω    131.00 169.00   1.00   15.00    --  112.00  77.00  60.00   38
 78  ω     37.00  71.00   1.00   15.00    --  112.00-111.00  90.00   34
 79  ω     86.00 123.00   1.00   15.00    --  112.00  45.00   0.00   37
 80  ω    105.00 144.00   1.00   15.00    --  112.00 -77.00 120.00   39
 81  ω     86.00 140.00   1.00   15.00    --  112.00  45.00 -60.00   54
 82  ω     86.00 113.00   1.00   15.00    --  112.00  45.00 120.00   27
 83  ω    125.00 160.00   1.00   15.00    --  112.00  45.00 120.00   35
 84  ω    142.00 173.00   1.00   15.00    --  112.00  45.00-150.00   31
 85  ω     42.00  94.00   1.00   15.00    --  112.00 -45.00-150.00   52
 86  ω    105.00 134.00   1.00   15.00    --  112.00 -45.00-150.00   29
 87  ω     79.00 105.00   1.00   15.00    --  112.00  77.00  60.00   26
 88  ω     34.00  66.00   1.00   15.00    --  112.00 -94.00-150.00   32
 89  ω     86.00 127.00   1.00   15.00    --  112.00  45.00  90.00   41
 90  ω    134.00 171.00   1.00   15.00    --  112.00  45.00  90.00   37
 91  ω     86.00 124.00   1.00   15.00    --  112.00  45.00-150.00   38
 92  ω    137.00 164.00   1.00   15.00    --  112.00  45.00-180.00   27
 93  ω    125.00 152.00   1.00   15.00    --  112.00  61.00   0.00   27
 94  ω     37.00  74.00   1.00   15.00    --  112.00-111.00-150.00   37
 95  ω     84.00 134.00   1.00   15.00    --  112.00  61.00  90.00   50
 96  ω     77.00 110.00   1.00   15.00    --  112.00 -94.00-120.00   33
 97  ω     44.00 113.00   1.00   15.00    --  112.00-111.00-180.00   69
 98  ω     57.00 112.00   1.00   15.00    --  112.00 -62.00 -15.75   55
 99  ω   -104.00 -78.00   1.00    5.00    --  -41.74 -57.00 -90.00   26
100  ω    -66.00 -29.00   1.00    5.00    --  -41.74 -57.00 -90.00   37
101  ω     86.00 112.00   1.00   15.00    --  112.00  45.00-120.00   26
102  ω     85.00 119.00   1.00   15.00    --  112.00  30.00 120.00   34
103  ω    153.00 178.00   1.00   15.00    --  112.00  30.00 120.00   25
104  ω    121.00 147.00   1.00   15.00    --  112.00  45.00-120.00   26
105  ω    129.00 167.00   1.00   15.00    --  112.00  45.00 -90.00   38
106  ω     86.00 112.00   1.00   15.00    --  112.00  45.00 -30.00   26
107  ω     44.00  70.00   1.00   15.00    --  112.00 -77.00 -30.00   26
108  ω     88.00 128.00   1.00   15.00    --  112.00 -77.00 -30.00   40
109  ω    116.00 146.00   1.00   15.00    --  112.00 178.00  30.00   30
110  ω     86.00 112.00   1.00   15.00    --  112.00  45.00 -90.00   26
111  ω     84.00 132.00   1.00   15.00    --  112.00  30.00 150.00   48
112  ω    115.00 141.00   1.00   15.00    --  112.00  97.00-123.00   26
113  ω    153.00 178.00   1.00   15.00    --  112.00  30.00  90.00   25
114  ω     87.00 126.00   1.00   15.00    --  112.00  30.00  90.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0604990000
_diffrn_orient_matrix_UB_12      -0.0663947000
_diffrn_orient_matrix_UB_13      0.0074750000
_diffrn_orient_matrix_UB_21      -0.0501423000
_diffrn_orient_matrix_UB_22      -0.0032763000
_diffrn_orient_matrix_UB_23      -0.0971190000
_diffrn_orient_matrix_UB_31      0.1744777000
_diffrn_orient_matrix_UB_32      -0.0239677000
_diffrn_orient_matrix_UB_33      -0.0074150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10921
_reflns_number_total             11122
_reflns_odcompleteness_completeness 99.96
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.356(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         11122
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.042
_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)+(0.0655P)²+2.4308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.644(4)
 0.356(4)
2. 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
3. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 C47-H5
 1.906494 with sigma of 0.02
 Dy1-H5
 2.886519 with sigma of 0.02
4.a Rotating group:
 O6(H6A,H6B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5A), C2(H2A), C3(H3), C4(H4), C5(H5B), C7(H7), C10(H10), C11(H11),
  C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C43(H43), C44(H44), C45(H45), C46(H46)
4.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.78144(4) 0.80578(2) 0.62783(2) 0.01689(11) Uani 1 1 d D . . . .
Dy2 Dy 0.41934(4) 0.70212(2) 0.50970(2) 0.01546(10) Uani 1 1 d . . . . .
O1 O 0.8806(7) 0.8887(2) 0.6953(3) 0.0220(11) Uani 1 1 d . . . . .
O2 O 0.5734(7) 0.7924(2) 0.5070(3) 0.0168(10) Uani 1 1 d . . . . .
O3 O 0.2942(8) 0.6272(2) 0.4375(4) 0.0273(12) Uani 1 1 d . . . . .
O4 O 0.6215(7) 0.7159(2) 0.6284(3) 0.0181(10) Uani 1 1 d . . . . .
O5 O 1.0773(8) 0.7935(3) 0.6641(4) 0.0266(11) Uani 1 1 d D . . . .
H5 H 1.121(4) 0.766(4) 0.637(5) 0.040 Uiso 1 1 d DR . . . .
O6 O 0.8921(7) 0.7404(2) 0.5313(4) 0.0279(11) Uani 1 1 d . . . . .
H6A H 0.9508 0.7616 0.5006 0.042 Uiso 1 1 d GR . . . .
H6B H 0.8124 0.7253 0.4939 0.042 Uiso 1 1 d GR . . . .
O7 O 0.6569(7) 0.6603(2) 0.4607(3) 0.0237(11) Uani 1 1 d . . . . .
O8 O 0.5460(7) 0.8522(2) 0.6668(3) 0.0208(10) Uani 1 1 d . . . . .
O9 O 0.6931(7) 1.2271(2) 0.9957(3) 0.0211(10) Uani 1 1 d . . . . .
O10 O 0.7363(7) 0.3041(2) 0.1119(3) 0.0216(11) Uani 1 1 d . . . . .
N1 N 0.7673(9) 0.8868(3) 0.5189(4) 0.0228(13) Uani 1 1 d . . . . .
N2 N 0.6739(9) 0.8749(3) 0.4385(4) 0.0235(12) Uani 1 1 d . . . . .
H2 H 0.6773 0.8967 0.3941 0.028 Uiso 1 1 calc R . . . .
N3 N 0.3978(8) 0.7524(3) 0.3637(4) 0.0187(12) Uani 1 1 d . . . . .
N4 N 0.4936(8) 0.6085(3) 0.5959(4) 0.0199(12) Uani 1 1 d . . . . .
N5 N 0.6120(8) 0.6150(3) 0.6709(4) 0.0212(12) Uani 1 1 d . . . . .
H5A H 0.6451 0.5856 0.7054 0.025 Uiso 1 1 calc R . . . .
N6 N 0.8239(8) 0.7465(3) 0.7659(4) 0.0220(13) Uani 1 1 d . . . . .
N7 N 0.5597(8) 0.9028(3) 0.7143(4) 0.0186(12) Uani 1 1 d . . . . .
N8 N 0.6674(8) 1.1738(3) 0.9532(4) 0.0185(11) Uani 1 1 d . . . . .
N9 N 0.6542(8) 0.6090(3) 0.4152(4) 0.0196(12) Uani 1 1 d . . . . .
N10 N 0.7049(8) 0.3495(3) 0.1643(4) 0.0206(12) Uani 1 1 d . . . . .
C1 C 0.9557(10) 0.9392(3) 0.6817(6) 0.0251(16) Uani 1 1 d . . . . .
C2 C 1.0560(12) 0.9703(4) 0.7491(6) 0.0316(18) Uani 1 1 d . . . . .
H2A H 1.0660 0.9545 0.8037 0.038 Uiso 1 1 calc R . . . .
C3 C 1.1393(11) 1.0235(4) 0.7361(6) 0.0305(18) Uani 1 1 d . . . . .
H3 H 1.2090 1.0414 0.7814 0.037 Uiso 1 1 calc R . . . .
C4 C 1.1214(11) 1.0508(4) 0.6566(7) 0.037(2) Uani 1 1 d . . . . .
H4 H 1.1751 1.0875 0.6489 0.044 Uiso 1 1 calc R . . . .
C5 C 1.0219(12) 1.0223(4) 0.5888(6) 0.0347(18) Uani 1 1 d . . . . .
H5B H 1.0102 1.0402 0.5354 0.042 Uiso 1 1 calc R . . . .
C6 C 0.9375(11) 0.9665(3) 0.5988(5) 0.0271(16) Uani 1 1 d . . . . .
C7 C 0.8360(11) 0.9404(3) 0.5237(5) 0.0258(15) Uani 1 1 d . . . . .
H7 H 0.8191 0.9644 0.4750 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5814(10) 0.8263(3) 0.4402(4) 0.0193(14) Uani 1 1 d . . . . .
C9 C 0.4739(10) 0.8074(3) 0.3608(5) 0.0197(15) Uani 1 1 d . . . . .
C10 C 0.4487(11) 0.8443(3) 0.2882(5) 0.0261(15) Uani 1 1 d . . . . .
H10 H 0.5031 0.8817 0.2875 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3398(11) 0.8237(4) 0.2169(5) 0.0294(16) Uani 1 1 d . . . . .
H11 H 0.3187 0.8478 0.1683 0.035 Uiso 1 1 calc R . . . .
C12 C 0.2641(12) 0.7673(4) 0.2193(5) 0.0291(17) Uani 1 1 d . . . . .
H12 H 0.1931 0.7525 0.1720 0.035 Uiso 1 1 calc R . . . .
C13 C 0.2953(10) 0.7332(3) 0.2931(5) 0.0237(15) Uani 1 1 d . . . . .
H13 H 0.2436 0.6952 0.2942 0.028 Uiso 1 1 calc R . . . .
C14 C 0.2601(11) 0.5686(3) 0.4425(5) 0.0258(16) Uani 1 1 d . . . . .
C15 C 0.1536(12) 0.5403(4) 0.3733(6) 0.0317(18) Uani 1 1 d . . . . .
H15 H 0.1137 0.5636 0.3255 0.038 Uiso 1 1 calc R . . . .
C16 C 0.1089(12) 0.4804(4) 0.3753(6) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.0420 0.4631 0.3285 0.043 Uiso 1 1 calc R . . . .
C17 C 0.1620(13) 0.4442(4) 0.4469(7) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.1254 0.4040 0.4494 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2709(12) 0.4696(4) 0.5146(6) 0.0312(17) Uani 1 1 d . . . . .
H18 H 0.3107 0.4458 0.5619 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3210(11) 0.5318(3) 0.5116(5) 0.0251(15) Uani 1 1 d . . . . .
C20 C 0.4424(10) 0.5528(3) 0.5840(5) 0.0217(14) Uani 1 1 d . . . . .
H20 H 0.4856 0.5237 0.6243 0.026 Uiso 1 1 calc R . . . .
C21 C 0.6636(9) 0.6710(3) 0.6805(5) 0.0194(14) Uani 1 1 d . . . . .
C22 C 0.7825(10) 0.6867(3) 0.7600(5) 0.0206(14) Uani 1 1 d . . . . .
C23 C 0.8403(11) 0.6443(4) 0.8208(5) 0.0280(16) Uani 1 1 d . . . . .
H23 H 0.8127 0.6031 0.8127 0.034 Uiso 1 1 calc R . . . .
C24 C 0.9410(12) 0.6635(4) 0.8950(5) 0.0321(18) Uani 1 1 d . . . . .
H24 H 0.9809 0.6356 0.9374 0.039 Uiso 1 1 calc R . . . .
C25 C 0.9806(11) 0.7253(4) 0.9044(5) 0.0317(18) Uani 1 1 d . . . . .
H25 H 1.0457 0.7399 0.9537 0.038 Uiso 1 1 calc R . . . .
C26 C 0.9203(11) 0.7652(3) 0.8381(5) 0.0252(16) Uani 1 1 d . . . . .
H26 H 0.9479 0.8065 0.8440 0.030 Uiso 1 1 calc R . . . .
C27 C 0.5996(10) 0.8985(3) 0.7996(5) 0.0214(14) Uani 1 1 d . . . . .
H27 H 0.6135 0.8601 0.8251 0.026 Uiso 1 1 calc R . . . .
C28 C 0.5405(10) 0.9579(3) 0.6764(5) 0.0224(15) Uani 1 1 d . . . . .
H28 H 0.5152 0.9600 0.6176 0.027 Uiso 1 1 calc R . . . .
C29 C 0.6197(10) 0.9508(3) 0.8488(5) 0.0209(14) Uani 1 1 d . . . . .
H29 H 0.6480 0.9474 0.9074 0.025 Uiso 1 1 calc R . . . .
C30 C 0.5575(10) 1.0114(3) 0.7231(4) 0.0216(14) Uani 1 1 d . . . . .
H30 H 0.5422 1.0492 0.6959 0.026 Uiso 1 1 calc R . . . .
C31 C 0.5979(9) 1.0086(3) 0.8115(4) 0.0186(13) Uani 1 1 d . . . . .
C32 C 0.6177(10) 1.0654(3) 0.8624(4) 0.0205(14) Uani 1 1 d . . . . .
C33 C 0.7256(9) 1.0682(3) 0.9412(4) 0.0201(13) Uani 1 1 d . . . . .
H33 H 0.7813 1.0331 0.9634 0.024 Uiso 1 1 calc R . . . .
C34 C 0.5330(10) 1.1190(3) 0.8335(4) 0.0202(13) Uani 1 1 d . . . . .
H34 H 0.4592 1.1185 0.7825 0.024 Uiso 1 1 calc R . . . .
C35 C 0.7490(9) 1.1233(3) 0.9858(4) 0.0197(13) Uani 1 1 d . . . . .
H35 H 0.8202 1.1251 1.0376 0.024 Uiso 1 1 calc R . . . .
C36 C 0.5576(10) 1.1731(3) 0.8800(5) 0.0203(13) Uani 1 1 d . . . . .
H36 H 0.4991 1.2084 0.8609 0.024 Uiso 1 1 calc R . . . .
C37 C 0.6022(11) 0.6112(3) 0.3319(5) 0.0265(17) Uani 1 1 d . . . . .
H37 H 0.5683 0.6484 0.3061 0.032 Uiso 1 1 calc R . . . .
C38 C 0.7069(10) 0.5560(3) 0.4548(5) 0.0227(15) Uani 1 1 d . . . . .
H38 H 0.7431 0.5555 0.5131 0.027 Uiso 1 1 calc R . . . .
C39 C 0.5985(12) 0.5586(3) 0.2835(5) 0.0293(19) Uani 1 1 d . . . . .
H39 H 0.5609 0.5606 0.2253 0.035 Uiso 1 1 calc R . . . .
C40 C 0.7068(10) 0.5023(3) 0.4078(4) 0.0230(15) Uani 1 1 d . . . . .
H40 H 0.7449 0.4660 0.4349 0.028 Uiso 1 1 calc R . . . .
C41 C 0.6506(10) 0.5023(3) 0.3210(5) 0.0212(14) Uani 1 1 d . . . . .
C42 C 0.6594(10) 0.4472(3) 0.2684(4) 0.0208(14) Uani 1 1 d . . . . .
C43 C 0.5770(10) 0.4444(3) 0.1845(5) 0.0246(15) Uani 1 1 d . . . . .
H43 H 0.5051 0.4757 0.1626 0.029 Uiso 1 1 calc R . . . .
C44 C 0.7564(10) 0.3965(3) 0.2991(4) 0.0213(14) Uani 1 1 d . . . . .
H44 H 0.8057 0.3951 0.3558 0.026 Uiso 1 1 calc R . . . .
C45 C 0.6026(10) 0.3949(3) 0.1341(5) 0.0231(14) Uani 1 1 d . . . . .
H45 H 0.5476 0.3933 0.0784 0.028 Uiso 1 1 calc R . . . .
C46 C 0.7797(10) 0.3482(3) 0.2457(4) 0.0217(14) Uani 1 1 d . . . . .
H46 H 0.8467 0.3152 0.2661 0.026 Uiso 1 1 calc R . . . .
C47 C 1.2055(13) 0.8195(5) 0.7275(7) 0.043(2) Uani 1 1 d D . . . .
H47A H 1.3055 0.8244 0.7040 0.065 Uiso 1 1 calc GR . . . .
H47B H 1.2264 0.7925 0.7755 0.065 Uiso 1 1 calc GR . . . .
H47C H 1.1697 0.8587 0.7449 0.065 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.4509(3) 1.11812(9) 0.52521(14) 0.0383(5) Uani 1 1 d . . . . .
O11 O 0.2984(9) 1.1449(3) 0.4826(4) 0.0391(15) Uani 1 1 d . . . . .
O12 O 0.4387(9) 1.0527(3) 0.5259(4) 0.0394(16) Uani 1 1 d . . . . .
O13 O 0.4845(14) 1.1407(3) 0.6114(6) 0.074(3) Uani 1 1 d . . . . .
O14 O 0.5807(12) 1.1350(5) 0.4807(9) 0.093(4) Uani 1 1 d . . . . .
Cl2 Cl 0.2999(3) 0.61737(8) 0.09013(13) 0.0328(4) Uani 1 1 d . . . . .
O15 O 0.3206(10) 0.5524(3) 0.0982(4) 0.0386(15) Uani 1 1 d . . . . .
O16 O 0.4326(10) 0.6481(3) 0.1433(4) 0.0380(16) Uani 1 1 d . . . . .
O17 O 0.1453(12) 0.6343(5) 0.1139(8) 0.072(3) Uani 1 1 d . . . . .
O18 O 0.3016(12) 0.6348(3) 0.0039(4) 0.052(2) Uani 1 1 d . . . . .
N11 N 1.0101(14) 0.2600(5) 0.3775(6) 0.057(3) Uani 1 1 d . . . . .
C50 C 0.9377(18) 0.2105(5) 0.5139(10) 0.051(3) Uani 1 1 d . . . . .
H50A H 0.8521 0.1805 0.4984 0.077 Uiso 1 1 calc GR . . . .
H50B H 0.8994 0.2413 0.5490 0.077 Uiso 1 1 calc GR . . . .
H50C H 1.0349 0.1910 0.5445 0.077 Uiso 1 1 calc GR . . . .
C51 C 0.9768(14) 0.2380(5) 0.4404(6) 0.042(2) Uani 1 1 d . . . . .
N12 N -0.188(2) 0.7306(10) 0.2635(11) 0.132(9) Uani 1 1 d . . . . .
C48 C -0.2016(18) 0.7085(6) 0.1050(9) 0.055(3) Uani 1 1 d . . . . .
H48A H -0.1938 0.7459 0.0743 0.082 Uiso 1 1 calc GR . . . .
H48B H -0.3045 0.6884 0.0834 0.082 Uiso 1 1 calc GR . . . .
H48C H -0.1105 0.6821 0.0983 0.082 Uiso 1 1 calc GR . . . .
C49 C -0.196(2) 0.7221(8) 0.1929(11) 0.073(4) Uani 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 Dy2 3.9436(5) . ?
Dy1 O1 2.190(5) . ?
Dy1 O2 2.369(5) . ?
Dy1 O4 2.356(5) . ?
Dy1 O5 2.403(6) . ?
Dy1 O6 2.386(5) . ?
Dy1 O8 2.347(5) . ?
Dy1 N1 2.470(6) . ?
Dy1 N6 2.532(6) . ?
Dy2 O2 2.340(5) . ?
Dy2 O3 2.156(5) . ?
Dy2 O4 2.319(5) . ?
Dy2 O7 2.390(6) . ?
Dy2 O9 2.389(5) 2_474 ?
Dy2 O10 2.395(5) 2_465 ?
Dy2 N3 2.559(6) . ?
Dy2 N4 2.480(6) . ?
O1 C1 1.296(10) . ?
O2 C8 1.309(9) . ?
O3 C14 1.314(9) . ?
O4 C21 1.293(9) . ?
O5 H5 0.852(13) . ?
O5 C47 1.445(11) . ?
O6 H6A 0.8732 . ?
O6 H6B 0.8717 . ?
O7 N9 1.334(7) . ?
O8 N7 1.333(7) . ?
O9 Dy2 2.389(5) 2_575 ?
O9 N8 1.345(7) . ?
O10 Dy2 2.395(5) 2_564 ?
O10 N10 1.350(7) . ?
N1 N2 1.405(9) . ?
N1 C7 1.293(10) . ?
N2 H2 0.8600 . ?
N2 C8 1.304(10) . ?
N3 C9 1.355(9) . ?
N3 C13 1.356(10) . ?
N4 N5 1.416(8) . ?
N4 C20 1.289(9) . ?
N5 H5A 0.8600 . ?
N5 C21 1.293(9) . ?
N6 C22 1.347(10) . ?
N6 C26 1.348(10) . ?
N7 C27 1.352(10) . ?
N7 C28 1.343(9) . ?
N8 C35 1.347(9) . ?
N8 C36 1.351(10) . ?
N9 C37 1.331(10) . ?
N9 C38 1.352(9) . ?
N10 C45 1.333(10) . ?
N10 C46 1.343(9) . ?
C1 C2 1.414(11) . ?
C1 C6 1.438(12) . ?
C2 H2A 0.9300 . ?
C2 C3 1.377(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(12) . ?
C5 H5B 0.9300 . ?
C5 C6 1.420(11) . ?
C6 C7 1.456(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.478(10) . ?
C9 C10 1.399(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.428(11) . ?
C14 C19 1.389(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.418(10) . ?
C19 C20 1.465(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.505(10) . ?
C22 C23 1.368(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(12) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C29 1.379(9) . ?
C28 H28 0.9300 . ?
C28 C30 1.380(10) . ?
C29 H29 0.9300 . ?
C29 C31 1.393(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.399(10) . ?
C31 C32 1.478(9) . ?
C32 C33 1.413(10) . ?
C32 C34 1.397(10) . ?
C33 H33 0.9300 . ?
C33 C35 1.394(9) . ?
C34 H34 0.9300 . ?
C34 C36 1.391(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C39 1.381(10) . ?
C38 H38 0.9300 . ?
C38 C40 1.392(10) . ?
C39 H39 0.9300 . ?
C39 C41 1.402(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(10) . ?
C41 C42 1.476(9) . ?
C42 C43 1.399(10) . ?
C42 C44 1.399(10) . ?
C43 H43 0.9300 . ?
C43 C45 1.383(10) . ?
C44 H44 0.9300 . ?
C44 C46 1.389(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Cl1 O11 1.439(7) . ?
Cl1 O12 1.430(6) . ?
Cl1 O13 1.447(9) . ?
Cl1 O14 1.421(10) . ?
Cl2 O15 1.429(6) . ?
Cl2 O16 1.428(7) . ?
Cl2 O17 1.427(10) . ?
Cl2 O18 1.433(7) . ?
N11 C51 1.185(15) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.403(16) . ?
N12 C49 1.14(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C49 1.43(2) . ?

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 Dy2 153.52(15) . . ?
O1 Dy1 O2 131.29(19) . . ?
O1 Dy1 O4 147.58(19) . . ?
O1 Dy1 O5 72.5(2) . . ?
O1 Dy1 O6 131.5(2) . . ?
O1 Dy1 O8 76.40(19) . . ?
O1 Dy1 N1 74.2(2) . . ?
O1 Dy1 N6 90.3(2) . . ?
O2 Dy1 Dy2 32.89(12) . . ?
O2 Dy1 O5 137.56(19) . . ?
O2 Dy1 O6 72.27(19) . . ?
O2 Dy1 N1 64.52(19) . . ?
O2 Dy1 N6 128.60(19) . . ?
O4 Dy1 Dy2 32.18(12) . . ?
O4 Dy1 O2 65.07(16) . . ?
O4 Dy1 O5 116.21(19) . . ?
O4 Dy1 O6 77.06(19) . . ?
O4 Dy1 N1 129.6(2) . . ?
O4 Dy1 N6 64.34(19) . . ?
O5 Dy1 Dy2 134.00(13) . . ?
O5 Dy1 N1 100.2(2) . . ?
O5 Dy1 N6 75.3(2) . . ?
O6 Dy1 Dy2 71.48(13) . . ?
O6 Dy1 O5 67.41(19) . . ?
O6 Dy1 N1 87.1(2) . . ?
O6 Dy1 N6 104.4(2) . . ?
O8 Dy1 Dy2 78.05(12) . . ?
O8 Dy1 O2 76.27(18) . . ?
O8 Dy1 O4 83.05(18) . . ?
O8 Dy1 O5 144.96(18) . . ?
O8 Dy1 O6 147.63(18) . . ?
O8 Dy1 N1 86.3(2) . . ?
O8 Dy1 N6 89.3(2) . . ?
N1 Dy1 Dy2 97.39(15) . . ?
N1 Dy1 N6 164.5(2) . . ?
N6 Dy1 Dy2 96.19(15) . . ?
O2 Dy2 Dy1 33.36(13) . . ?
O2 Dy2 O7 81.16(18) . . ?
O2 Dy2 O9 82.19(19) . 2_474 ?
O2 Dy2 O10 117.31(18) . 2_465 ?
O2 Dy2 N3 65.03(19) . . ?
O2 Dy2 N4 128.3(2) . . ?
O3 Dy2 Dy1 160.19(17) . . ?
O3 Dy2 O2 146.6(2) . . ?
O3 Dy2 O4 138.2(2) . . ?
O3 Dy2 O7 82.7(2) . . ?
O3 Dy2 O9 98.6(2) . 2_474 ?
O3 Dy2 O10 91.6(2) . 2_465 ?
O3 Dy2 N3 83.2(2) . . ?
O3 Dy2 N4 74.0(2) . . ?
O4 Dy2 Dy1 32.76(13) . . ?
O4 Dy2 O2 66.12(17) . . ?
O4 Dy2 O7 79.18(19) . . ?
O4 Dy2 O9 115.25(18) . 2_474 ?
O4 Dy2 O10 83.6(2) . 2_465 ?
O4 Dy2 N3 128.6(2) . . ?
O4 Dy2 N4 64.95(19) . . ?
O7 Dy2 Dy1 77.95(13) . . ?
O7 Dy2 O10 146.61(18) . 2_465 ?
O7 Dy2 N3 78.47(19) . . ?
O7 Dy2 N4 74.5(2) . . ?
O9 Dy2 Dy1 100.39(13) 2_474 . ?
O9 Dy2 O7 150.76(18) 2_474 . ?
O9 Dy2 O10 62.59(16) 2_474 2_465 ?
O9 Dy2 N3 72.74(18) 2_474 . ?
O9 Dy2 N4 134.20(19) 2_474 . ?
O10 Dy2 Dy1 102.03(14) 2_465 . ?
O10 Dy2 N3 133.71(19) 2_465 . ?
O10 Dy2 N4 72.36(19) 2_465 . ?
N3 Dy2 Dy1 97.10(14) . . ?
N4 Dy2 Dy1 96.38(15) . . ?
N4 Dy2 N3 146.38(19) . . ?
C1 O1 Dy1 139.9(5) . . ?
Dy2 O2 Dy1 113.8(2) . . ?
C8 O2 Dy1 118.0(5) . . ?
C8 O2 Dy2 126.2(5) . . ?
C14 O3 Dy2 142.3(5) . . ?
Dy2 O4 Dy1 115.1(2) . . ?
C21 O4 Dy1 123.0(5) . . ?
C21 O4 Dy2 120.4(4) . . ?
Dy1 O5 H5 116(2) . . ?
C47 O5 Dy1 134.9(5) . . ?
C47 O5 H5 108(2) . . ?
Dy1 O6 H6A 110.6 . . ?
Dy1 O6 H6B 110.5 . . ?
H6A O6 H6B 103.3 . . ?
N9 O7 Dy2 123.9(5) . . ?
N7 O8 Dy1 120.9(4) . . ?
N8 O9 Dy2 131.2(4) . 2_575 ?
N10 O10 Dy2 132.1(4) . 2_564 ?
N2 N1 Dy1 117.9(4) . . ?
C7 N1 Dy1 129.5(5) . . ?
C7 N1 N2 112.7(6) . . ?
N1 N2 H2 124.5 . . ?
C8 N2 N1 111.0(6) . . ?
C8 N2 H2 124.5 . . ?
C9 N3 Dy2 116.7(5) . . ?
C9 N3 C13 117.9(6) . . ?
C13 N3 Dy2 124.6(5) . . ?
N5 N4 Dy2 117.3(4) . . ?
C20 N4 Dy2 130.6(5) . . ?
C20 N4 N5 112.2(6) . . ?
N4 N5 H5A 124.5 . . ?
C21 N5 N4 110.9(6) . . ?
C21 N5 H5A 124.5 . . ?
C22 N6 Dy1 115.9(5) . . ?
C22 N6 C26 117.2(7) . . ?
C26 N6 Dy1 124.6(5) . . ?
O8 N7 C27 120.0(6) . . ?
O8 N7 C28 119.4(6) . . ?
C28 N7 C27 120.5(6) . . ?
O9 N8 C35 119.0(6) . . ?
O9 N8 C36 118.2(6) . . ?
C35 N8 C36 122.8(6) . . ?
O7 N9 C38 119.1(6) . . ?
C37 N9 O7 119.3(6) . . ?
C37 N9 C38 121.6(6) . . ?
C45 N10 O10 119.5(6) . . ?
C45 N10 C46 121.5(6) . . ?
C46 N10 O10 119.0(6) . . ?
O1 C1 C2 120.6(8) . . ?
O1 C1 C6 121.8(7) . . ?
C2 C1 C6 117.5(7) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 C1 121.8(9) . . ?
C3 C2 H2A 119.1 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(8) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(8) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5B 119.1 . . ?
C4 C5 C6 121.9(9) . . ?
C6 C5 H5B 119.1 . . ?
C1 C6 C7 123.8(7) . . ?
C5 C6 C1 118.7(7) . . ?
C5 C6 C7 117.5(8) . . ?
N1 C7 C6 125.7(7) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
O2 C8 C9 116.2(6) . . ?
N2 C8 O2 125.7(6) . . ?
N2 C8 C9 118.1(6) . . ?
N3 C9 C8 115.2(6) . . ?
N3 C9 C10 122.2(7) . . ?
C10 C9 C8 122.5(7) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.5(7) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(7) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(8) . . ?
C13 C12 H12 120.5 . . ?
N3 C13 C12 123.0(7) . . ?
N3 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
O3 C14 C15 118.7(8) . . ?
O3 C14 C19 123.9(7) . . ?
C19 C14 C15 117.3(7) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(9) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(8) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(8) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(8) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.8(8) . . ?
C14 C19 C20 123.6(7) . . ?
C18 C19 C20 115.6(7) . . ?
N4 C20 C19 124.8(7) . . ?
N4 C20 H20 117.6 . . ?
C19 C20 H20 117.6 . . ?
O4 C21 N5 126.3(7) . . ?
O4 C21 C22 115.9(6) . . ?
N5 C21 C22 117.8(6) . . ?
N6 C22 C21 113.4(6) . . ?
N6 C22 C23 123.5(7) . . ?
C23 C22 C21 123.1(7) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(7) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(7) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.4(7) . . ?
C26 C25 H25 120.8 . . ?
N6 C26 C25 123.0(7) . . ?
N6 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
N7 C27 H27 119.9 . . ?
N7 C27 C29 120.3(7) . . ?
C29 C27 H27 119.9 . . ?
N7 C28 H28 119.4 . . ?
N7 C28 C30 121.2(7) . . ?
C30 C28 H28 119.4 . . ?
C27 C29 H29 119.7 . . ?
C27 C29 C31 120.5(7) . . ?
C31 C29 H29 119.7 . . ?
C28 C30 H30 120.1 . . ?
C28 C30 C31 119.7(6) . . ?
C31 C30 H30 120.1 . . ?
C29 C31 C30 117.7(6) . . ?
C29 C31 C32 121.9(6) . . ?
C30 C31 C32 120.4(6) . . ?
C33 C32 C31 121.4(6) . . ?
C34 C32 C31 121.1(7) . . ?
C34 C32 C33 117.4(6) . . ?
C32 C33 H33 119.8 . . ?
C35 C33 C32 120.3(6) . . ?
C35 C33 H33 119.8 . . ?
C32 C34 H34 119.6 . . ?
C36 C34 C32 120.9(7) . . ?
C36 C34 H34 119.6 . . ?
N8 C35 C33 119.3(6) . . ?
N8 C35 H35 120.3 . . ?
C33 C35 H35 120.3 . . ?
N8 C36 C34 119.2(6) . . ?
N8 C36 H36 120.4 . . ?
C34 C36 H36 120.4 . . ?
N9 C37 H37 119.8 . . ?
N9 C37 C39 120.3(7) . . ?
C39 C37 H37 119.8 . . ?
N9 C38 H38 120.2 . . ?
N9 C38 C40 119.6(6) . . ?
C40 C38 H38 120.2 . . ?
C37 C39 H39 119.7 . . ?
C37 C39 C41 120.7(7) . . ?
C41 C39 H39 119.7 . . ?
C38 C40 H40 119.6 . . ?
C41 C40 C38 120.7(7) . . ?
C41 C40 H40 119.6 . . ?
C39 C41 C42 120.6(7) . . ?
C40 C41 C39 117.0(6) . . ?
C40 C41 C42 122.1(6) . . ?
C43 C42 C41 121.4(7) . . ?
C44 C42 C41 121.4(6) . . ?
C44 C42 C43 117.1(6) . . ?
C42 C43 H43 120.1 . . ?
C45 C43 C42 119.8(7) . . ?
C45 C43 H43 120.1 . . ?
C42 C44 H44 119.7 . . ?
C46 C44 C42 120.7(6) . . ?
C46 C44 H44 119.7 . . ?
N10 C45 C43 121.0(7) . . ?
N10 C45 H45 119.5 . . ?
C43 C45 H45 119.5 . . ?
N10 C46 C44 119.6(7) . . ?
N10 C46 H46 120.2 . . ?
C44 C46 H46 120.2 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O11 Cl1 O13 109.0(5) . . ?
O12 Cl1 O11 110.6(4) . . ?
O12 Cl1 O13 109.6(4) . . ?
O14 Cl1 O11 108.4(5) . . ?
O14 Cl1 O12 108.7(6) . . ?
O14 Cl1 O13 110.6(8) . . ?
O15 Cl2 O18 109.2(4) . . ?
O16 Cl2 O15 110.2(4) . . ?
O16 Cl2 O18 108.7(5) . . ?
O17 Cl2 O15 109.2(6) . . ?
O17 Cl2 O16 109.6(5) . . ?
O17 Cl2 O18 109.8(6) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
N11 C51 C50 178.5(13) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
N12 C49 C48 177(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.299
_oxdiff_exptl_absorpt_empirical_full_min 0.675
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.644(4)
2 0.356(4)

####################################################################### 
# 
# 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_20170531c
_database_code_depnum_ccdc_archive 'CCDC 1963693'
loop_
_audit_author_name
_audit_author_address
'Hao-Ling Sun'
;College of Chemistry Beijing Normal University
China
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 Dy N5 O5, Cl O4, 2(H2 O)'
_chemical_formula_sum            'C23 H23 Cl Dy N5 O11'
_chemical_formula_weight         743.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 O10 N10 Dy2 Cl2'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7632(6)
_cell_length_b                   22.296(2)
_cell_length_c                   15.2772(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.035(6)
_cell_angle_gamma                90
_cell_volume                     2642.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3534
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.5200
_cell_measurement_theta_min      3.4900
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15764
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.234
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -61.00   1.00   25.00    --  -22.04-178.00 120.00   36
  2  ω   -121.00 -57.00   1.00   25.00    --  -22.04-178.00-150.00   64
  3  ω   -124.00 -69.00   1.00   25.00    --  -22.04-178.00 -30.00   55
  4  ω     41.00  73.00   1.00   25.00    --   23.29-178.00  30.00   32
  5  ω     73.00 100.00   1.00   25.00    --   23.29 153.00 128.00   27
  6  ω     79.00 106.00   1.00   25.00    --   23.29-178.00 -60.00   27
  7  ω    -68.00 118.00   1.00   25.00    --   23.29  19.00-150.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0861202000
_diffrn_orient_matrix_UB_12      0.0098260000
_diffrn_orient_matrix_UB_13      -0.0076965000
_diffrn_orient_matrix_UB_21      -0.0260815000
_diffrn_orient_matrix_UB_22      -0.0300029000
_diffrn_orient_matrix_UB_23      -0.0081455000
_diffrn_orient_matrix_UB_31      -0.0160658000
_diffrn_orient_matrix_UB_32      -0.0037650000
_diffrn_orient_matrix_UB_33      0.0451188000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3887
_reflns_number_total             5165
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.471
_refine_diff_density_min         -2.505
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+72.1912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H10B-H11B
 2.3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.005
Uanis(C23) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O11(H11A,H11B)
4.b Free rotating group:
 O10(H10A,H10B)
4.c Rotating group:
 O4(H4A,H4B)
4.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C5(H5), C7(H7), C14(H14), C23(H23), C12(H12), C20(H20),
 C21(H21), C1AA(H1AA), C15(H15), C10(H10), C16(H16), C18(H18), C2(H2), C4(H4),
 C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.72906(8) 0.46689(3) 0.53609(4) 0.01833(19) Uani 1 1 d . . . . .
Cl1 Cl 0.5101(6) 0.1560(2) 0.4321(3) 0.0420(10) Uani 1 1 d . . . . .
O4 O 0.7638(11) 0.5245(4) 0.3989(5) 0.021(2) Uani 1 1 d . U . . .
H4A H 0.8589 0.5474 0.3987 0.032 Uiso 1 1 d GR . . . .
H4B H 0.6798 0.5517 0.3945 0.032 Uiso 1 1 d GR . . . .
O5 O 0.5521(11) 0.0401(4) 0.9414(5) 0.019(2) Uani 1 1 d . . . . .
O2 O 0.4804(11) 0.4615(4) 0.4397(5) 0.0154(18) Uani 1 1 d . U . . .
O1 O 0.9024(11) 0.4010(4) 0.6001(5) 0.017(2) Uani 1 1 d . . . . .
O3 O 0.5113(12) 0.4059(4) 0.6059(6) 0.022(2) Uani 1 1 d . . . . .
N5 N 0.5622(14) 0.0887(5) 0.8907(7) 0.021(3) Uani 1 1 d . . . . .
N3 N 0.2890(14) 0.4940(5) 0.3038(6) 0.018(2) Uani 1 1 d . U . . .
N1 N 0.7051(13) 0.3773(5) 0.4421(6) 0.014(2) Uani 1 1 d . U . . .
N4 N 0.5291(14) 0.3544(5) 0.6503(7) 0.017(2) Uani 1 1 d . . . . .
N2 N 0.6034(14) 0.3835(5) 0.3634(6) 0.015(2) Uani 1 1 d . U . . .
C22 C 0.4699(17) 0.0912(6) 0.8138(8) 0.017(3) Uani 1 1 d . . . . .
H22 H 0.4028 0.0586 0.7957 0.021 Uiso 1 1 calc R . . . .
C9 C 0.3915(17) 0.4469(6) 0.2920(8) 0.020(3) Uani 1 1 d . . . . .
C8 C 0.4999(17) 0.4284(6) 0.3706(7) 0.014(3) Uani 1 1 d . . . . .
O7 O 0.4591(17) 0.2161(6) 0.4444(7) 0.049(3) Uani 1 1 d . . . . .
C13 C 0.1904(19) 0.5134(7) 0.2363(8) 0.026(3) Uani 1 1 d . . . . .
H13 H 0.1187 0.5462 0.2447 0.031 Uiso 1 1 calc R . . . .
O6 O 0.6784(17) 0.1516(8) 0.3905(9) 0.068(4) Uani 1 1 d . . . . .
C5 C 0.9278(18) 0.2448(7) 0.5277(9) 0.026(3) Uani 1 1 d . . . . .
H5 H 0.8866 0.2201 0.4827 0.031 Uiso 1 1 calc R . . . .
C7 C 0.7692(19) 0.3238(6) 0.4528(8) 0.019(3) Uani 1 1 d . . . . .
H7 H 0.7415 0.2954 0.4100 0.023 Uiso 1 1 calc R . . . .
C14 C 0.5673(18) 0.3563(6) 0.7360(9) 0.022(3) Uani 1 1 d . . . . .
H14 H 0.5815 0.3929 0.7646 0.027 Uiso 1 1 calc R . . . .
O9 O 0.518(2) 0.1269(6) 0.5176(8) 0.067(4) Uani 1 1 d . . . . .
C23 C 0.4752(17) 0.1417(6) 0.7626(8) 0.016(3) Uani 1 1 d . U . . .
H23 H 0.4127 0.1433 0.7096 0.019 Uiso 1 1 calc R . . . .
C12 C 0.190(2) 0.4868(7) 0.1543(8) 0.029(4) Uani 1 1 d . . . . .
H12 H 0.1187 0.5011 0.1088 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8814(18) 0.3044(6) 0.5268(8) 0.020(3) Uani 1 1 d . U . . .
C1 C 0.9386(17) 0.3437(6) 0.5981(8) 0.019(3) Uani 1 1 d . . . . .
O8 O 0.3847(17) 0.1262(6) 0.3772(8) 0.059(4) Uani 1 1 d . . . . .
C20 C 0.6747(17) 0.1859(6) 0.8677(8) 0.019(3) Uani 1 1 d . . . . .
H20 H 0.7463 0.2174 0.8856 0.023 Uiso 1 1 calc R . . . .
C21 C 0.6675(16) 0.1346(6) 0.9177(8) 0.016(3) Uani 1 1 d . U . . .
H21 H 0.7339 0.1312 0.9693 0.019 Uiso 1 1 calc R . . . .
C1AA C 0.2982(19) 0.4387(7) 0.1416(9) 0.030(4) Uani 1 1 d . . . . .
H1AA H 0.3019 0.4205 0.0869 0.036 Uiso 1 1 calc R . . . .
C15 C 0.5091(17) 0.3030(6) 0.6073(8) 0.018(3) Uani 1 1 d . U . . .
H15 H 0.4824 0.3034 0.5474 0.021 Uiso 1 1 calc R . . . .
C10 C 0.4025(17) 0.4176(7) 0.2118(8) 0.023(3) Uani 1 1 d . . . . .
H10 H 0.4762 0.3851 0.2051 0.028 Uiso 1 1 calc R . . . .
C17 C 0.5663(18) 0.2479(6) 0.7404(9) 0.021(3) Uani 1 1 d . . . . .
C16 C 0.5277(16) 0.2485(6) 0.6509(8) 0.017(3) Uani 1 1 d . . . . .
H16 H 0.5144 0.2127 0.6203 0.020 Uiso 1 1 calc R . . . .
C18 C 0.5855(19) 0.3030(7) 0.7822(8) 0.025(3) Uani 1 1 d . . . . .
H18 H 0.6111 0.3041 0.8421 0.030 Uiso 1 1 calc R . . . .
C19 C 0.5752(17) 0.1909(6) 0.7905(8) 0.017(3) Uani 1 1 d . U . . .
C2 C 1.0427(18) 0.3179(7) 0.6659(9) 0.027(3) Uani 1 1 d . . . . .
H2 H 1.0838 0.3419 0.7118 0.032 Uiso 1 1 calc R . . . .
C4 C 1.033(2) 0.2205(8) 0.5931(10) 0.036(4) Uani 1 1 d . . . . .
H4 H 1.0704 0.1809 0.5903 0.043 Uiso 1 1 calc R . . . .
C3 C 1.084(2) 0.2581(8) 0.6652(10) 0.035(4) Uani 1 1 d . . . . .
H3 H 1.1469 0.2418 0.7125 0.042 Uiso 1 1 calc R . . . .
O10 O 1.179(3) 0.0652(10) 0.5434(13) 0.105(7) Uani 1 1 d . . . . .
H10A H 1.2321 0.0318 0.5475 0.157 Uiso 1 1 d G . . . .
H10B H 1.2408 0.0863 0.5104 0.157 Uiso 1 1 d DG . . . .
O11 O 0.913(2) 0.0554(8) 0.3971(11) 0.096(6) Uani 1 1 d . U . . .
H11A H 0.8290 0.0796 0.4022 0.143 Uiso 1 1 d R . . . .
H11B H 1.0046 0.0714 0.4179 0.143 Uiso 1 1 d DR . . . .


_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 3.9707(13) 3_666 ?
Dy1 O4 2.482(9) . ?
Dy1 O5 2.373(9) 2_656 ?
Dy1 O2 2.317(9) 3_666 ?
Dy1 O2 2.390(8) . ?
Dy1 O1 2.197(9) . ?
Dy1 O3 2.444(9) . ?
Dy1 N3 2.605(10) 3_666 ?
Dy1 N1 2.464(10) . ?
Cl1 O7 1.410(12) . ?
Cl1 O6 1.476(14) . ?
Cl1 O9 1.458(13) . ?
Cl1 O8 1.427(12) . ?
O4 H4A 0.8967 . ?
O4 H4B 0.8903 . ?
O5 Dy1 2.373(9) 2_646 ?
O5 N5 1.336(14) . ?
O2 Dy1 2.317(9) 3_666 ?
O2 C8 1.301(14) . ?
O1 C1 1.310(16) . ?
O3 N4 1.338(14) . ?
N5 C22 1.355(16) . ?
N5 C21 1.363(17) . ?
N3 Dy1 2.605(10) 3_666 ?
N3 C9 1.333(17) . ?
N3 C13 1.334(16) . ?
N1 N2 1.420(14) . ?
N1 C7 1.301(17) . ?
N4 C14 1.332(16) . ?
N4 C15 1.330(17) . ?
N2 C8 1.292(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(18) . ?
C9 C8 1.500(17) . ?
C9 C10 1.395(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.387(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(2) . ?
C5 C4 1.38(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.468(18) . ?
C14 H14 0.9300 . ?
C14 C18 1.387(19) . ?
C23 H23 0.9300 . ?
C23 C19 1.400(18) . ?
C12 H12 0.9300 . ?
C12 C1AA 1.38(2) . ?
C6 C1 1.455(19) . ?
C1 C2 1.413(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(18) . ?
C20 C19 1.392(18) . ?
C21 H21 0.9300 . ?
C1AA H1AA 0.9300 . ?
C1AA C10 1.403(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(18) . ?
C10 H10 0.9300 . ?
C17 C16 1.391(18) . ?
C17 C18 1.389(19) . ?
C17 C19 1.484(18) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.37(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.43(2) . ?
C3 H3 0.9300 . ?
O10 H10A 0.8504 . ?
O10 H10B 0.8500 . ?
O11 H11A 0.8498 . ?
O11 H11B 0.8496 . ?

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
O4 Dy1 Dy1 72.3(2) . 3_666 ?
O4 Dy1 N3 129.1(3) . 3_666 ?
O5 Dy1 Dy1 114.5(2) 2_656 3_666 ?
O5 Dy1 O4 70.6(3) 2_656 . ?
O5 Dy1 O2 133.0(3) 2_656 . ?
O5 Dy1 O3 145.4(3) 2_656 . ?
O5 Dy1 N3 72.3(3) 2_656 3_666 ?
O5 Dy1 N1 133.0(3) 2_656 . ?
O2 Dy1 Dy1 33.04(19) 3_666 3_666 ?
O2 Dy1 Dy1 31.9(2) . 3_666 ?
O2 Dy1 O4 67.4(3) . . ?
O2 Dy1 O4 82.9(3) 3_666 . ?
O2 Dy1 O5 90.3(3) 3_666 2_656 ?
O2 Dy1 O2 65.0(3) 3_666 . ?
O2 Dy1 O3 79.3(3) 3_666 . ?
O2 Dy1 O3 71.6(3) . . ?
O2 Dy1 N3 121.8(3) . 3_666 ?
O2 Dy1 N3 63.8(3) 3_666 3_666 ?
O2 Dy1 N1 127.8(3) 3_666 . ?
O2 Dy1 N1 63.7(3) . . ?
O1 Dy1 Dy1 154.2(2) . 3_666 ?
O1 Dy1 O4 129.7(3) . . ?
O1 Dy1 O5 88.4(3) . 2_656 ?
O1 Dy1 O2 135.2(3) . . ?
O1 Dy1 O2 144.2(3) . 3_666 ?
O1 Dy1 O3 81.7(3) . . ?
O1 Dy1 N3 81.9(3) . 3_666 ?
O1 Dy1 N1 75.5(3) . . ?
O3 Dy1 Dy1 72.6(2) . 3_666 ?
O3 Dy1 O4 139.0(3) . . ?
O3 Dy1 N3 73.5(3) . 3_666 ?
O3 Dy1 N1 76.3(3) . . ?
N3 Dy1 Dy1 93.4(2) 3_666 3_666 ?
N1 Dy1 Dy1 95.2(2) . 3_666 ?
N1 Dy1 O4 86.3(3) . . ?
N1 Dy1 N3 144.4(3) . 3_666 ?
O7 Cl1 O6 112.2(9) . . ?
O7 Cl1 O9 107.9(8) . . ?
O7 Cl1 O8 109.4(8) . . ?
O9 Cl1 O6 110.1(9) . . ?
O8 Cl1 O6 108.1(9) . . ?
O8 Cl1 O9 109.0(9) . . ?
Dy1 O4 H4A 114.2 . . ?
Dy1 O4 H4B 108.3 . . ?
H4A O4 H4B 102.5 . . ?
N5 O5 Dy1 125.9(7) . 2_646 ?
Dy1 O2 Dy1 115.0(3) 3_666 . ?
C8 O2 Dy1 128.6(8) . 3_666 ?
C8 O2 Dy1 114.4(8) . . ?
C1 O1 Dy1 140.4(8) . . ?
N4 O3 Dy1 129.7(7) . . ?
O5 N5 C22 119.7(11) . . ?
O5 N5 C21 118.7(10) . . ?
C22 N5 C21 121.7(12) . . ?
C9 N3 Dy1 116.3(8) . 3_666 ?
C9 N3 C13 118.7(11) . . ?
C13 N3 Dy1 124.6(9) . 3_666 ?
N2 N1 Dy1 116.3(7) . . ?
C7 N1 Dy1 130.5(9) . . ?
C7 N1 N2 113.2(10) . . ?
C14 N4 O3 119.2(11) . . ?
C15 N4 O3 118.7(10) . . ?
C15 N4 C14 122.0(11) . . ?
C8 N2 N1 109.4(10) . . ?
N5 C22 H22 120.0 . . ?
N5 C22 C23 120.1(13) . . ?
C23 C22 H22 120.0 . . ?
N3 C9 C8 115.4(11) . . ?
N3 C9 C10 122.9(12) . . ?
C10 C9 C8 121.6(13) . . ?
O2 C8 C9 114.5(11) . . ?
N2 C8 O2 126.9(11) . . ?
N2 C8 C9 118.6(11) . . ?
N3 C13 H13 118.6 . . ?
N3 C13 C12 122.8(14) . . ?
C12 C13 H13 118.6 . . ?
C6 C5 H5 118.8 . . ?
C6 C5 C4 122.3(14) . . ?
C4 C5 H5 118.8 . . ?
N1 C7 H7 117.2 . . ?
N1 C7 C6 125.6(12) . . ?
C6 C7 H7 117.2 . . ?
N4 C14 H14 120.4 . . ?
N4 C14 C18 119.2(13) . . ?
C18 C14 H14 120.4 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C19 119.7(12) . . ?
C19 C23 H23 120.1 . . ?
C13 C12 H12 120.7 . . ?
C1AA C12 C13 118.5(13) . . ?
C1AA C12 H12 120.7 . . ?
C5 C6 C7 116.1(12) . . ?
C5 C6 C1 120.1(12) . . ?
C1 C6 C7 123.8(12) . . ?
O1 C1 C6 123.0(11) . . ?
O1 C1 C2 119.9(13) . . ?
C2 C1 C6 117.0(13) . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(13) . . ?
C19 C20 H20 119.9 . . ?
N5 C21 C20 119.4(12) . . ?
N5 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C12 C1AA H1AA 120.3 . . ?
C12 C1AA C10 119.4(13) . . ?
C10 C1AA H1AA 120.3 . . ?
N4 C15 H15 119.7 . . ?
N4 C15 C16 120.6(12) . . ?
C16 C15 H15 119.7 . . ?
C9 C10 C1AA 117.5(14) . . ?
C9 C10 H10 121.2 . . ?
C1AA C10 H10 121.2 . . ?
C16 C17 C19 121.3(12) . . ?
C18 C17 C16 117.3(12) . . ?
C18 C17 C19 121.3(12) . . ?
C15 C16 C17 119.7(12) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C14 C18 C17 121.1(12) . . ?
C14 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C23 C19 C17 119.9(12) . . ?
C20 C19 C23 118.8(12) . . ?
C20 C19 C17 121.2(12) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(15) . . ?
C3 C2 H2 119.3 . . ?
C5 C4 H4 121.0 . . ?
C5 C4 C3 117.9(15) . . ?
C3 C4 H4 121.0 . . ?
C2 C3 C4 121.1(14) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
H10A O10 H10B 104.5 . . ?
H11A O11 H11B 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 O5 N5 C22 108.0(11) 2_646 . . . ?
Dy1 O5 N5 C21 -71.3(13) 2_646 . . . ?
Dy1 O2 C8 N2 27.1(16) . . . . ?
Dy1 O2 C8 N2 -170.0(9) 3_666 . . . ?
Dy1 O2 C8 C9 11.6(15) 3_666 . . . ?
Dy1 O2 C8 C9 -151.3(8) . . . . ?
Dy1 O1 C1 C6 15(2) . . . . ?
Dy1 O1 C1 C2 -167.4(9) . . . . ?
Dy1 O3 N4 C14 87.1(13) . . . . ?
Dy1 O3 N4 C15 -92.4(13) . . . . ?
Dy1 N3 C9 C8 -7.9(14) 3_666 . . . ?
Dy1 N3 C9 C10 174.0(10) 3_666 . . . ?
Dy1 N3 C13 C12 -172.5(10) 3_666 . . . ?
Dy1 N1 N2 C8 -20.7(12) . . . . ?
Dy1 N1 C7 C6 -2(2) . . . . ?
O5 N5 C22 C23 178.0(11) . . . . ?
O5 N5 C21 C20 -177.7(11) . . . . ?
O1 C1 C2 C3 -179.3(13) . . . . ?
O3 N4 C14 C18 179.9(12) . . . . ?
O3 N4 C15 C16 179.5(11) . . . . ?
N5 C22 C23 C19 -0.6(19) . . . . ?
N3 C9 C8 O2 -0.8(17) . . . . ?
N3 C9 C8 N2 -179.3(12) . . . . ?
N3 C9 C10 C1AA -1(2) . . . . ?
N3 C13 C12 C1AA -1(2) . . . . ?
N1 N2 C8 O2 -4.0(17) . . . . ?
N1 N2 C8 C9 174.3(10) . . . . ?
N1 C7 C6 C5 176.8(13) . . . . ?
N1 C7 C6 C1 -1(2) . . . . ?
N4 C14 C18 C17 1(2) . . . . ?
N4 C15 C16 C17 0(2) . . . . ?
N2 N1 C7 C6 178.9(12) . . . . ?
C22 N5 C21 C20 3.0(19) . . . . ?
C22 C23 C19 C20 3.5(19) . . . . ?
C22 C23 C19 C17 -173.2(12) . . . . ?
C9 N3 C13 C12 0(2) . . . . ?
C8 C9 C10 C1AA -178.9(13) . . . . ?
C13 N3 C9 C8 179.2(12) . . . . ?
C13 N3 C9 C10 1(2) . . . . ?
C13 C12 C1AA C10 1(2) . . . . ?
C5 C6 C1 O1 178.2(12) . . . . ?
C5 C6 C1 C2 0.5(19) . . . . ?
C5 C4 C3 C2 -6(2) . . . . ?
C7 N1 N2 C8 158.4(11) . . . . ?
C7 C6 C1 O1 -4(2) . . . . ?
C7 C6 C1 C2 178.3(12) . . . . ?
C14 N4 C15 C16 0(2) . . . . ?
C12 C1AA C10 C9 0(2) . . . . ?
C6 C5 C4 C3 5(2) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C21 N5 C22 C23 -2.8(19) . . . . ?
C21 C20 C19 C23 -3.2(19) . . . . ?
C21 C20 C19 C17 173.4(12) . . . . ?
C15 N4 C14 C18 -1(2) . . . . ?
C10 C9 C8 O2 177.4(12) . . . . ?
C10 C9 C8 N2 -1.1(19) . . . . ?
C16 C17 C18 C14 0(2) . . . . ?
C16 C17 C19 C23 -28.9(19) . . . . ?
C16 C17 C19 C20 154.5(13) . . . . ?
C18 C17 C16 C15 0(2) . . . . ?
C18 C17 C19 C23 147.1(14) . . . . ?
C18 C17 C19 C20 -30(2) . . . . ?
C19 C20 C21 N5 0.0(19) . . . . ?
C19 C17 C16 C15 175.7(12) . . . . ?
C19 C17 C18 C14 -176.2(13) . . . . ?
C4 C5 C6 C7 179.7(13) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.744
_oxdiff_exptl_absorpt_empirical_full_min 0.555
