# 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_yxq-yh-no2
_database_code_depnum_ccdc_archive 'CCDC 2084200'
loop_
_audit_author_name
_audit_author_address
'Shan-Shan LIU'
;BEIJING INSTITUTE OF PETROCHEMICAL TECHNOLOGY
China
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_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         'C34 H26 Dy N7 O16'
_chemical_formula_sum            'C34 H26 Dy N7 O16'
_chemical_formula_weight         951.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.6525(3)
_cell_length_b                   13.5408(6)
_cell_length_c                   17.7030(6)
_cell_angle_alpha                74.093(3)
_cell_angle_beta                 88.444(3)
_cell_angle_gamma                87.655(3)
_cell_volume                     1762.44(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8408
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      71.6200
_cell_measurement_theta_min      4.8180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.766
_diffrn_reflns_theta_min         3.396
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -10.00   1.00    2.70    --  -36.42 -77.00 -60.00   94
  2  ω   -104.00 -20.00   1.00    2.70    --  -36.42 -57.00  30.00   84
  3  ω   -104.00 -20.00   1.00    2.70    --  -36.42 -57.00 -30.00   84
  4  ω    -53.00  31.00   1.00    2.70    --  -36.42  57.00 150.00   84
  5  ω   -106.00 -18.00   1.00    2.70    --  -36.42 -38.00-180.00   88
  6  ω     20.00 104.00   1.00    2.70    --   36.42  57.00 -90.00   84
  7  ω     23.00  90.00   1.00    2.70    --   36.42-125.00   0.00   67
  8  ω      1.00  75.00   1.00    2.70    --   36.42 -99.00 150.00   74
  9  ω    100.00 176.00   1.00   10.79    --  106.21 111.00-120.00   76
 10  ω     35.00 145.00   1.00   10.79    --  106.21 -15.00 -60.00  110
 11  ω     57.00 150.00   1.00   10.79    --  106.21 178.00 150.00   93
 12  ω     38.00 124.00   1.00   10.79    --  106.21 -45.00  30.00   86
 13  ω     36.00 113.00   1.00   10.79    --  106.21-111.00-120.00   77
 14  ω     38.00 124.00   1.00   10.79    --  106.21 -45.00  90.00   86
 15  ω     36.00 113.00   1.00   10.79    --  106.21-111.00-180.00   77
 16  ω     38.00 124.00   1.00   10.79    --  106.21 -45.00 150.00   86
 17  ω     36.00 128.00   1.00   10.79    --  106.21 -30.00 150.00   92
 18  ω     37.00 109.00   1.00   10.79    --  106.21 -94.00 -90.00   72
 19  ω     39.00 124.00   1.00   10.79    --  106.21 -61.00-120.00   85
 20  ω     37.00 109.00   1.00   10.79    --  106.21 -94.00  30.00   72
 21  ω     88.00 173.00   1.00   10.79    --  106.21  61.00   0.00   85
 22  ω     85.00 176.00   1.00   10.79    --  106.21  30.00 -30.00   91
 23  ω    -55.00  -4.00   1.00    2.70    --  -36.42  38.00 -90.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0423021000
_diffrn_orient_matrix_UB_12      -0.1162579000
_diffrn_orient_matrix_UB_13      0.0180274000
_diffrn_orient_matrix_UB_21      0.0692427000
_diffrn_orient_matrix_UB_22      0.0149034000
_diffrn_orient_matrix_UB_23      -0.0847741000
_diffrn_orient_matrix_UB_31      0.1844524000
_diffrn_orient_matrix_UB_32      0.0165648000
_diffrn_orient_matrix_UB_33      0.0260498000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6229
_reflns_number_total             6762
_reflns_odcompleteness_completeness 99.98
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.054
_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)+(0.1075P)²+0.0718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1534
_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 O(H,H) groups
2.a Rotating group:
 O2(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 N00C(H00C), N00F(H00F), C00T(H00T), C00U(H00U), C00Z(H00Z), C011(H011),
 C012(H012), C013(H013), C015(H015), C016(H016), C017(H017), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.37941(3) 0.33495(2) 0.30184(2) 0.03062(13) Uani 1 1 d . . . . .
O5 O 0.3628(6) 0.3290(3) 0.4335(2) 0.0403(8) Uani 1 1 d . . . . .
O1 O 0.4074(6) 0.2975(3) 0.1824(2) 0.0407(8) Uani 1 1 d . . . . .
O6 O 0.5511(5) 0.1756(3) 0.3512(3) 0.0432(8) Uani 1 1 d . . . . .
O8 O 0.5180(6) 0.4808(3) 0.3281(2) 0.0469(9) Uani 1 1 d . . . . .
O3 O 0.1238(5) 0.3974(3) 0.2220(2) 0.0452(9) Uani 1 1 d . . . . .
O7 O 0.6998(6) 0.3067(3) 0.2958(3) 0.0483(9) Uani 1 1 d . . . . .
O2 O 0.1878(6) 0.1969(3) 0.3343(3) 0.0482(10) Uani 1 1 d . . . . .
H00A H 0.2375 0.1439 0.3242 0.072 Uiso 1 1 d GR . . . .
H00B H 0.0944 0.2134 0.3073 0.072 Uiso 1 1 d GR . . . .
O9 O 0.4723(6) 0.4936(3) 0.2066(3) 0.0496(10) Uani 1 1 d . . . . .
O11 O 0.8302(6) 0.1571(4) 0.3361(4) 0.0592(12) Uani 1 1 d . . . . .
O12 O 0.5786(7) 0.6217(3) 0.2403(3) 0.0593(12) Uani 1 1 d . . . . .
N1 N 0.3036(6) 0.4357(3) 0.0515(3) 0.0363(9) Uani 1 1 d . . . . .
H00C H 0.3068 0.4212 0.1019 0.044 Uiso 1 1 calc R . . . .
N3 N 0.6987(6) 0.2111(4) 0.3284(3) 0.0370(9) Uani 1 1 d . . . . .
O10 O -0.0804(7) 0.5023(4) 0.2427(4) 0.0642(14) Uani 1 1 d . . . . .
N5 N 0.2770(7) 0.4929(3) 0.4825(3) 0.0376(10) Uani 1 1 d . . . . .
H00F H 0.3235 0.4698 0.4457 0.045 Uiso 1 1 calc R . . . .
N2 N 0.0497(7) 0.4506(4) 0.2626(3) 0.0412(10) Uani 1 1 d . . . . .
C26 C 0.1720(7) 0.2516(4) 0.6336(3) 0.0362(11) Uani 1 1 d . . . . .
C31 C 0.1827(8) 0.1441(4) 0.6453(3) 0.0403(11) Uani 1 1 d . . . . .
N7 N 0.2355(9) 0.9242(4) 0.4109(5) 0.0675(19) Uani 1 1 d . . . . .
N4 N 0.5265(6) 0.5363(3) 0.2573(3) 0.0388(10) Uani 1 1 d . . . . .
O4 O 0.1270(7) 0.4461(5) 0.3257(3) 0.0645(14) Uani 1 1 d . . . . .
C25 C 0.2359(7) 0.3179(4) 0.5595(3) 0.0344(10) Uani 1 1 d . . . . .
O15 O 0.3005(10) 0.9730(4) 0.3492(5) 0.092(2) Uani 1 1 d . . . . .
C20 C 0.2455(8) 0.8110(4) 0.4302(4) 0.0462(14) Uani 1 1 d . . . . .
O13 O -0.0756(10) 0.8699(5) -0.0543(5) 0.089(2) Uani 1 1 d . . . . .
N6 N -0.0183(7) 0.8173(4) -0.0966(4) 0.0565(15) Uani 1 1 d . . . . .
C9 C 0.5197(8) 0.2047(4) 0.0097(3) 0.0394(11) Uani 1 1 d . . . . .
O14 O -0.0301(10) 0.8433(5) -0.1676(4) 0.0858(19) Uani 1 1 d . . . . .
C19 C 0.3261(10) 0.7655(4) 0.3788(4) 0.0521(15) Uani 1 1 d . . . . .
H00T H 0.3746 0.8051 0.3321 0.063 Uiso 1 1 calc R . . . .
C32 C 0.2587(9) 0.1038(4) 0.5859(4) 0.0457(13) Uani 1 1 d . . . . .
H00U H 0.2668 0.0328 0.5949 0.055 Uiso 1 1 calc R . . . .
C34 C 0.3078(7) 0.2727(4) 0.5005(3) 0.0340(10) Uani 1 1 d . . . . .
C23 C 0.2629(7) 0.6014(4) 0.4682(3) 0.0360(10) Uani 1 1 d . . . . .
C17 C 0.4605(7) 0.2378(4) 0.1403(3) 0.0349(10) Uani 1 1 d . . . . .
C6 C 0.2255(7) 0.5309(4) 0.0123(3) 0.0334(10) Uani 1 1 d . . . . .
C18 C 0.3353(10) 0.6589(4) 0.3968(4) 0.0506(14) Uani 1 1 d . . . . .
H00Z H 0.3888 0.6261 0.3621 0.061 Uiso 1 1 calc R . . . .
C8 C 0.4474(7) 0.2702(4) 0.0567(3) 0.0346(10) Uani 1 1 d . . . . .
C24 C 0.2255(8) 0.4239(4) 0.5472(3) 0.0384(11) Uani 1 1 d . . . . .
H011 H 0.1783 0.4485 0.5878 0.046 Uiso 1 1 calc R . . . .
C27 C 0.0957(10) 0.2881(5) 0.6941(4) 0.0495(14) Uani 1 1 d . . . . .
H012 H 0.0874 0.3585 0.6885 0.059 Uiso 1 1 calc R . . . .
C7 C 0.3732(7) 0.3658(4) 0.0186(3) 0.0354(10) Uani 1 1 d . . . . .
H013 H 0.3723 0.3825 -0.0360 0.043 Uiso 1 1 calc R . . . .
C14 C 0.6085(8) 0.1120(4) 0.0479(4) 0.0437(12) Uani 1 1 d . . . . .
C33 C 0.3203(9) 0.1633(4) 0.5167(3) 0.0445(12) Uani 1 1 d . . . . .
H015 H 0.3706 0.1330 0.4797 0.053 Uiso 1 1 calc R . . . .
C30 C 0.1142(10) 0.0788(5) 0.7145(4) 0.0544(15) Uani 1 1 d . . . . .
H016 H 0.1200 0.0082 0.7211 0.065 Uiso 1 1 calc R . . . .
C2 C 0.0769(9) 0.6866(4) 0.0223(4) 0.0503(14) Uani 1 1 d . . . . .
H017 H 0.0293 0.7277 0.0525 0.060 Uiso 1 1 calc R . . . .
O16 O 0.1627(13) 0.9651(5) 0.4560(5) 0.110(3) Uani 1 1 d . . . . .
C4 C 0.1338(8) 0.6577(5) -0.1048(4) 0.0448(12) Uani 1 1 d . . . . .
H019 H 0.1257 0.6805 -0.1592 0.054 Uiso 1 1 calc R . . . .
C16 C 0.5348(9) 0.1378(4) 0.1762(4) 0.0456(13) Uani 1 1 d . . . . .
H01A H 0.5330 0.1123 0.2306 0.055 Uiso 1 1 calc R . . . .
C21 C 0.1725(9) 0.7562(5) 0.4997(4) 0.0505(14) Uani 1 1 d . . . . .
H01B H 0.1175 0.7900 0.5335 0.061 Uiso 1 1 calc R . . . .
C22 C 0.1814(9) 0.6503(4) 0.5190(4) 0.0469(13) Uani 1 1 d . . . . .
H01C H 0.1325 0.6120 0.5660 0.056 Uiso 1 1 calc R . . . .
C1 C 0.1593(9) 0.5931(4) 0.0577(4) 0.0467(13) Uani 1 1 d . . . . .
H01D H 0.1705 0.5720 0.1120 0.056 Uiso 1 1 calc R . . . .
C5 C 0.2128(8) 0.5640(4) -0.0696(3) 0.0391(11) Uani 1 1 d . . . . .
H01E H 0.2578 0.5226 -0.1001 0.047 Uiso 1 1 calc R . . . .
C3 C 0.0662(8) 0.7178(4) -0.0579(4) 0.0428(12) Uani 1 1 d . . . . .
C15 C 0.6074(9) 0.0805(5) 0.1314(4) 0.0507(14) Uani 1 1 d . . . . .
H01G H 0.6595 0.0172 0.1564 0.061 Uiso 1 1 calc R . . . .
C13 C 0.6888(9) 0.0503(5) 0.0038(5) 0.0545(16) Uani 1 1 d . . . . .
H01H H 0.7474 -0.0106 0.0297 0.065 Uiso 1 1 calc R . . . .
C10 C 0.5123(12) 0.2291(5) -0.0723(4) 0.0586(17) Uani 1 1 d . . . . .
H01I H 0.4526 0.2891 -0.0993 0.070 Uiso 1 1 calc R . . . .
C29 C 0.0404(11) 0.1153(6) 0.7717(4) 0.0629(18) Uani 1 1 d . . . . .
H01J H -0.0048 0.0707 0.8170 0.075 Uiso 1 1 calc R . . . .
C12 C 0.6823(10) 0.0778(5) -0.0756(5) 0.0612(18) Uani 1 1 d . . . . .
H01K H 0.7388 0.0374 -0.1042 0.073 Uiso 1 1 calc R . . . .
C28 C 0.0327(11) 0.2207(6) 0.7619(4) 0.0622(18) Uani 1 1 d . . . . .
H01L H -0.0157 0.2465 0.8017 0.075 Uiso 1 1 calc R . . . .
C11 C 0.5901(13) 0.1675(6) -0.1137(5) 0.068(2) Uani 1 1 d . . . . .
H01M H 0.5813 0.1856 -0.1681 0.082 Uiso 1 1 calc R . . . .


_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 O5 2.310(4) . ?
Dy1 O1 2.308(4) . ?
Dy1 O6 2.437(4) . ?
Dy1 O8 2.438(4) . ?
Dy1 O3 2.429(4) . ?
Dy1 O7 2.469(4) . ?
Dy1 O2 2.358(4) . ?
Dy1 O9 2.457(4) . ?
Dy1 N3 2.880(5) . ?
Dy1 N2 2.912(5) . ?
Dy1 N4 2.889(4) . ?
Dy1 O4 2.498(5) . ?
O5 C34 1.292(7) . ?
O1 C17 1.289(6) . ?
O6 N3 1.258(6) . ?
O8 N4 1.274(6) . ?
O3 N2 1.260(6) . ?
O7 N3 1.265(6) . ?
O2 H00A 0.8586 . ?
O2 H00B 0.8586 . ?
O9 N4 1.279(6) . ?
O11 N3 1.209(7) . ?
O12 N4 1.194(6) . ?
N1 H00C 0.8600 . ?
N1 C6 1.403(7) . ?
N1 C7 1.328(7) . ?
O10 N2 1.197(7) . ?
N5 H00F 0.8600 . ?
N5 C23 1.421(6) . ?
N5 C24 1.326(8) . ?
N2 O4 1.264(7) . ?
C26 C31 1.413(8) . ?
C26 C25 1.456(8) . ?
C26 C27 1.402(8) . ?
C31 C32 1.413(9) . ?
C31 C30 1.403(9) . ?
N7 O15 1.216(11) . ?
N7 C20 1.476(6) . ?
N7 O16 1.202(11) . ?
C25 C34 1.434(7) . ?
C25 C24 1.391(7) . ?
C20 C19 1.354(10) . ?
C20 C21 1.368(10) . ?
O13 N6 1.229(10) . ?
N6 O14 1.213(10) . ?
N6 C3 1.466(8) . ?
C9 C8 1.458(7) . ?
C9 C14 1.409(8) . ?
C9 C10 1.399(9) . ?
C19 H00T 0.9300 . ?
C19 C18 1.390(8) . ?
C32 H00U 0.9300 . ?
C32 C33 1.354(9) . ?
C34 C33 1.430(7) . ?
C23 C18 1.403(9) . ?
C23 C22 1.377(8) . ?
C17 C8 1.428(8) . ?
C17 C16 1.430(8) . ?
C6 C1 1.389(8) . ?
C6 C5 1.399(8) . ?
C18 H00Z 0.9300 . ?
C8 C7 1.391(7) . ?
C24 H011 0.9300 . ?
C27 H012 0.9300 . ?
C27 C28 1.382(10) . ?
C7 H013 0.9300 . ?
C14 C15 1.422(10) . ?
C14 C13 1.406(8) . ?
C33 H015 0.9300 . ?
C30 H016 0.9300 . ?
C30 C29 1.343(11) . ?
C2 H017 0.9300 . ?
C2 C1 1.384(8) . ?
C2 C3 1.369(9) . ?
C4 H019 0.9300 . ?
C4 C5 1.374(8) . ?
C4 C3 1.391(9) . ?
C16 H01A 0.9300 . ?
C16 C15 1.348(9) . ?
C21 H01B 0.9300 . ?
C21 C22 1.380(8) . ?
C22 H01C 0.9300 . ?
C1 H01D 0.9300 . ?
C5 H01E 0.9300 . ?
C15 H01G 0.9300 . ?
C13 H01H 0.9300 . ?
C13 C12 1.353(11) . ?
C10 H01I 0.9300 . ?
C10 C11 1.364(10) . ?
C29 H01J 0.9300 . ?
C29 C28 1.390(11) . ?
C12 H01K 0.9300 . ?
C12 C11 1.391(12) . ?
C28 H01L 0.9300 . ?
C11 H01M 0.9300 . ?

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
O5 Dy1 O6 82.55(14) . . ?
O5 Dy1 O8 68.16(13) . . ?
O5 Dy1 O3 118.29(15) . . ?
O5 Dy1 O7 96.26(16) . . ?
O5 Dy1 O2 85.90(15) . . ?
O5 Dy1 O9 118.90(13) . . ?
O5 Dy1 N3 90.08(14) . . ?
O5 Dy1 N2 94.82(15) . . ?
O5 Dy1 N4 93.28(13) . . ?
O5 Dy1 O4 70.38(16) . . ?
O1 Dy1 O5 165.78(14) . . ?
O1 Dy1 O6 84.47(14) . . ?
O1 Dy1 O8 122.60(14) . . ?
O1 Dy1 O3 69.10(14) . . ?
O1 Dy1 O7 80.06(15) . . ?
O1 Dy1 O2 84.48(16) . . ?
O1 Dy1 O9 73.96(14) . . ?
O1 Dy1 N3 80.61(14) . . ?
O1 Dy1 N2 94.01(14) . . ?
O1 Dy1 N4 98.77(14) . . ?
O1 Dy1 O4 119.45(14) . . ?
O6 Dy1 O8 111.82(15) . . ?
O6 Dy1 O7 51.58(13) . . ?
O6 Dy1 O9 127.59(15) . . ?
O6 Dy1 N3 25.68(14) . . ?
O6 Dy1 N2 152.46(13) . . ?
O6 Dy1 N4 123.91(13) . . ?
O6 Dy1 O4 146.62(17) . . ?
O8 Dy1 O7 71.61(15) . . ?
O8 Dy1 O9 52.03(13) . . ?
O8 Dy1 N3 92.38(14) . . ?
O8 Dy1 N2 92.19(15) . . ?
O8 Dy1 N4 25.95(14) . . ?
O8 Dy1 O4 76.34(17) . . ?
O3 Dy1 O6 139.00(14) . . ?
O3 Dy1 O8 108.81(15) . . ?
O3 Dy1 O7 143.43(15) . . ?
O3 Dy1 O9 75.45(15) . . ?
O3 Dy1 N3 149.08(13) . . ?
O3 Dy1 N2 25.27(14) . . ?
O3 Dy1 N4 91.66(14) . . ?
O3 Dy1 O4 50.84(14) . . ?
O7 Dy1 N3 25.92(14) . . ?
O7 Dy1 N2 155.16(14) . . ?
O7 Dy1 N4 73.69(13) . . ?
O7 Dy1 O4 147.93(17) . . ?
O2 Dy1 O6 71.38(14) . . ?
O2 Dy1 O8 152.64(16) . . ?
O2 Dy1 O3 75.25(15) . . ?
O2 Dy1 O7 121.80(14) . . ?
O2 Dy1 O9 148.29(15) . . ?
O2 Dy1 N3 96.34(14) . . ?
O2 Dy1 N2 81.10(14) . . ?
O2 Dy1 N4 164.50(14) . . ?
O2 Dy1 O4 87.15(19) . . ?
O9 Dy1 O7 77.58(15) . . ?
O9 Dy1 N3 102.60(15) . . ?
O9 Dy1 N2 77.60(15) . . ?
O9 Dy1 N4 26.11(14) . . ?
O9 Dy1 O4 83.70(19) . . ?
N3 Dy1 N2 174.27(12) . . ?
N3 Dy1 N4 99.14(13) . . ?
N4 Dy1 N2 83.55(13) . . ?
O4 Dy1 N3 159.91(14) . . ?
O4 Dy1 N2 25.60(15) . . ?
O4 Dy1 N4 78.03(18) . . ?
C34 O5 Dy1 141.7(3) . . ?
C17 O1 Dy1 151.0(4) . . ?
N3 O6 Dy1 97.2(3) . . ?
N4 O8 Dy1 97.2(3) . . ?
N2 O3 Dy1 99.3(3) . . ?
N3 O7 Dy1 95.5(3) . . ?
Dy1 O2 H00A 109.9 . . ?
Dy1 O2 H00B 109.8 . . ?
H00A O2 H00B 109.0 . . ?
N4 O9 Dy1 96.1(3) . . ?
C6 N1 H00C 116.7 . . ?
C7 N1 H00C 116.7 . . ?
C7 N1 C6 126.5(5) . . ?
O6 N3 Dy1 57.1(3) . . ?
O6 N3 O7 115.6(5) . . ?
O7 N3 Dy1 58.6(3) . . ?
O11 N3 Dy1 176.4(4) . . ?
O11 N3 O6 122.1(5) . . ?
O11 N3 O7 122.3(5) . . ?
C23 N5 H00F 116.9 . . ?
C24 N5 H00F 116.9 . . ?
C24 N5 C23 126.3(5) . . ?
O3 N2 Dy1 55.4(3) . . ?
O3 N2 O4 113.9(5) . . ?
O10 N2 Dy1 175.9(5) . . ?
O10 N2 O3 123.2(5) . . ?
O10 N2 O4 122.9(5) . . ?
O4 N2 Dy1 58.6(3) . . ?
C31 C26 C25 118.8(5) . . ?
C27 C26 C31 117.3(5) . . ?
C27 C26 C25 123.9(5) . . ?
C26 C31 C32 119.3(5) . . ?
C30 C31 C26 119.9(6) . . ?
C30 C31 C32 120.8(6) . . ?
O15 N7 C20 118.4(7) . . ?
O16 N7 O15 122.3(6) . . ?
O16 N7 C20 119.3(8) . . ?
O8 N4 Dy1 56.9(2) . . ?
O8 N4 O9 114.5(4) . . ?
O9 N4 Dy1 57.7(2) . . ?
O12 N4 Dy1 176.3(4) . . ?
O12 N4 O8 122.4(5) . . ?
O12 N4 O9 123.1(5) . . ?
N2 O4 Dy1 95.8(3) . . ?
C34 C25 C26 119.5(5) . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 C34 121.2(5) . . ?
C19 C20 N7 119.0(6) . . ?
C19 C20 C21 122.7(5) . . ?
C21 C20 N7 118.3(6) . . ?
O13 N6 C3 117.2(7) . . ?
O14 N6 O13 123.4(6) . . ?
O14 N6 C3 119.4(6) . . ?
C14 C9 C8 118.8(5) . . ?
C10 C9 C8 124.3(5) . . ?
C10 C9 C14 116.9(5) . . ?
C20 C19 H00T 120.5 . . ?
C20 C19 C18 119.0(6) . . ?
C18 C19 H00T 120.5 . . ?
C31 C32 H00U 118.4 . . ?
C33 C32 C31 123.3(5) . . ?
C33 C32 H00U 118.4 . . ?
O5 C34 C25 121.3(4) . . ?
O5 C34 C33 119.5(5) . . ?
C33 C34 C25 119.2(5) . . ?
C18 C23 N5 115.9(5) . . ?
C22 C23 N5 123.8(5) . . ?
C22 C23 C18 120.2(5) . . ?
O1 C17 C8 120.8(5) . . ?
O1 C17 C16 120.7(5) . . ?
C8 C17 C16 118.5(5) . . ?
C1 C6 N1 117.6(5) . . ?
C1 C6 C5 119.9(5) . . ?
C5 C6 N1 122.5(5) . . ?
C19 C18 C23 119.1(6) . . ?
C19 C18 H00Z 120.4 . . ?
C23 C18 H00Z 120.4 . . ?
C17 C8 C9 120.0(5) . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 C17 121.1(5) . . ?
N5 C24 C25 125.6(5) . . ?
N5 C24 H011 117.2 . . ?
C25 C24 H011 117.2 . . ?
C26 C27 H012 119.6 . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H012 119.6 . . ?
N1 C7 C8 127.2(5) . . ?
N1 C7 H013 116.4 . . ?
C8 C7 H013 116.4 . . ?
C9 C14 C15 118.6(5) . . ?
C13 C14 C9 120.1(6) . . ?
C13 C14 C15 121.2(6) . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 H015 120.1 . . ?
C34 C33 H015 120.1 . . ?
C31 C30 H016 119.1 . . ?
C29 C30 C31 121.9(6) . . ?
C29 C30 H016 119.1 . . ?
C1 C2 H017 120.4 . . ?
C3 C2 H017 120.4 . . ?
C3 C2 C1 119.2(6) . . ?
C5 C4 H019 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C3 C4 H019 120.5 . . ?
C17 C16 H01A 119.9 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H01A 119.9 . . ?
C20 C21 H01B 120.4 . . ?
C20 C21 C22 119.1(6) . . ?
C22 C21 H01B 120.4 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H01C 120.1 . . ?
C21 C22 H01C 120.1 . . ?
C6 C1 H01D 120.0 . . ?
C2 C1 C6 120.0(6) . . ?
C2 C1 H01D 120.0 . . ?
C6 C5 H01E 120.0 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H01E 120.0 . . ?
C2 C3 N6 120.0(6) . . ?
C2 C3 C4 121.9(5) . . ?
C4 C3 N6 118.1(6) . . ?
C14 C15 H01G 118.3 . . ?
C16 C15 C14 123.4(6) . . ?
C16 C15 H01G 118.3 . . ?
C14 C13 H01H 119.4 . . ?
C12 C13 C14 121.2(7) . . ?
C12 C13 H01H 119.4 . . ?
C9 C10 H01I 119.1 . . ?
C11 C10 C9 121.8(7) . . ?
C11 C10 H01I 119.1 . . ?
C30 C29 H01J 120.5 . . ?
C30 C29 C28 118.9(6) . . ?
C28 C29 H01J 120.5 . . ?
C13 C12 H01K 120.5 . . ?
C13 C12 C11 119.1(6) . . ?
C11 C12 H01K 120.5 . . ?
C27 C28 C29 121.2(7) . . ?
C27 C28 H01L 119.4 . . ?
C29 C28 H01L 119.4 . . ?
C10 C11 C12 120.8(7) . . ?
C10 C11 H01M 119.6 . . ?
C12 C11 H01M 119.6 . . ?

_olex2_date_sample_data_collection 2019-06-12
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.642
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# 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_yxq-yh-c3-dy
_database_code_depnum_ccdc_archive 'CCDC 2084201'
loop_
_audit_author_name
_audit_author_address
'Shan-Shan LIU'
;BEIJING INSTITUTE OF PETROCHEMICAL TECHNOLOGY
China
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C35 H28 Cl2 Dy N5 O12'
_chemical_formula_sum            'C35 H28 Cl2 Dy N5 O12'
_chemical_formula_weight         944.04
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -9.84008 9.94002 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1590(3)
_cell_length_b                   13.0834(4)
_cell_length_c                   16.2171(4)
_cell_angle_alpha                74.391(3)
_cell_angle_beta                 75.603(3)
_cell_angle_gamma                88.261(3)
_cell_volume                     1811.46(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10960
_cell_measurement_temperature    294.3(7)
_cell_measurement_theta_max      72.8550
_cell_measurement_theta_min      3.8960
_exptl_absorpt_coefficient_mu    13.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.7306
_exptl_crystal_description       block
_exptl_crystal_F_000             922.8529
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20040
_diffrn_reflns_theta_full        73.1665
_diffrn_reflns_theta_max         73.17
_diffrn_reflns_theta_min         3.51
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.3(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9804
_diffrn_measured_fraction_theta_max 0.9795
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00  -7.00   1.00    3.56    --  -36.54 -19.00 150.00  101
  2  ω    -55.00  33.00   1.00    3.56    --  -36.54  38.00 -30.00   88
  3  ω   -106.00 -18.00   1.00    3.56    --  -36.54 -38.00 150.00   88
  4  ω     23.00  90.00   1.00    3.56    --   36.54-125.00  30.00   67
  5  ω     23.00  90.00   1.00    3.56    --   36.54-125.00 120.00   67
  6  ω    -31.00  53.00   1.00    3.56    --   36.54 -57.00  90.00   84
  7  ω     23.00  90.00   1.00    3.56    --   36.54-125.00-120.00   67
  8  ω     20.00 104.00   1.00    3.56    --   36.54  57.00  30.00   84
  9  ω     39.00 109.00   1.00   14.25    --  108.71 -94.00 120.00   70
 10  ω     39.00 130.00   1.00   14.25    --  108.71 -30.00 -30.00   91
 11  ω     39.00 109.00   1.00   14.25    --  108.71 -94.00-150.00   70
 12  ω     40.00 126.00   1.00   14.25    --  108.71 -45.00 120.00   86
 13  ω    100.00 178.00   1.00   14.25    --  108.71 111.00-150.00   78
 14  ω     39.00 115.00   1.00   14.25    --  108.71-111.00  60.00   76
 15  ω     39.00 130.00   1.00   14.25    --  108.71 -30.00  90.00   91
 16  ω     87.00 178.00   1.00   14.25    --  108.71  30.00-180.00   91
 17  ω     40.00 126.00   1.00   14.25    --  108.71 -45.00-150.00   86
 18  ω     37.00 147.00   1.00   14.25    --  108.71 -15.00-180.00  110
 19  ω     39.00 115.00   1.00   14.25    --  108.71-111.00 -60.00   76
 20  ω    100.00 178.00   1.00   14.25    --  108.71 111.00-180.00   78
 21  ω     91.00 176.00   1.00   14.25    --  108.71  61.00 -90.00   85
 22  ω     57.00 151.00   1.00   14.25    --  108.71 178.00  90.00   94
 23  ω     20.00 104.00   1.00    3.56    --   36.54  57.00 120.00   84
 24  ω    -33.00  55.00   1.00    3.56    --   36.54 -38.00 150.00   88
 25  ω     10.00 104.00   1.00    3.56    --   36.54  77.00-180.00   94
 26  ω     10.00 104.00   1.00    3.56    --   36.54  77.00 -60.00   94
 27  ω     20.00 104.00   1.00    3.56    --   36.54  57.00  60.00   84
 28  ω     20.00 104.00   1.00    3.56    --   36.54  57.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1524919000
_diffrn_orient_matrix_UB_12      -0.0518041000
_diffrn_orient_matrix_UB_13      0.0592651000
_diffrn_orient_matrix_UB_21      0.0562644000
_diffrn_orient_matrix_UB_22      -0.1099100000
_diffrn_orient_matrix_UB_23      -0.0080859000
_diffrn_orient_matrix_UB_31      0.0615042000
_diffrn_orient_matrix_UB_32      -0.0143444000
_diffrn_orient_matrix_UB_33      0.0824443000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6738
_reflns_number_total             7120
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.2080
_refine_diff_density_min         -0.9305
_refine_diff_density_rms         0.1225
_refine_ls_d_res_high            0.8054
_refine_ls_d_res_low             12.5912
_refine_ls_goodness_of_fit_ref   1.0401
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.0399
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+0.2556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1124
_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
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 C18-H2
 1.911461 with sigma of 0.02
 Dy01-H2
 2.882467 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N1(H1), C7(H7), C25(H25), C28(H28), C22(H22), C15(H15), C23(H23),
 C16(H16), C29(H29), C1(H1a), C12(H12), C13(H13), C5(H5a), C10(H10), C31(H31),
 C11(H11), C34(H34), C33(H33), C4(H4), C32(H32), C2(H2a), C19(H19), C20(H20)
3.b Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Dy01 Dy 0.52815(2) 0.605100(14) 0.657774(11) 0.02549(9) Uani 1.000000 D
Cl2 Cl 0.6767(2) 0.91527(14) 1.06796(11) 0.0820(5) Uani 1.000000 .
Cl1 Cl 0.0194(2) 1.16077(15) 0.36550(13) 0.0955(6) Uani 1.000000 .
O1 O 0.6371(3) 0.7099(2) 0.51946(17) 0.0364(6) Uani 1.000000 .
O5 O 0.3494(3) 0.5674(2) 0.78888(17) 0.0350(6) Uani 1.000000 .
O8 O 0.6055(3) 0.4777(2) 0.56538(18) 0.0356(6) Uani 1.000000 .
O2 O 0.3318(3) 0.5711(2) 0.59596(18) 0.0364(6) Uani 1.000000 D
H2 H 0.356(3) 0.546(4) 0.551(2) 0.0545(9) Uiso 1.000000 DR
O3 O 0.3748(4) 0.7645(2) 0.6370(2) 0.0427(7) Uani 1.000000 .
O9 O 0.5338(4) 0.4119(2) 0.70587(19) 0.0427(7) Uani 1.000000 .
O6 O 0.7896(3) 0.5648(3) 0.65430(19) 0.0477(8) Uani 1.000000 .
O4 O 0.5416(4) 0.7604(2) 0.7100(2) 0.0449(7) Uani 1.000000 .
O7 O 0.6533(3) 0.5598(3) 0.78266(19) 0.0433(7) Uani 1.000000 .
N5 N 0.3910(4) 0.6218(3) 0.9285(2) 0.0381(7) Uani 1.000000 .
H5 H 0.4167(4) 0.6334(3) 0.8719(2) 0.0457(9) Uiso 1.000000 R
N1 N 0.5032(3) 0.8673(2) 0.4288(2) 0.0311(6) Uani 1.000000 .
H1 H 0.4967(3) 0.8239(2) 0.4800(2) 0.0374(8) Uiso 1.000000 R
N4 N 0.5834(4) 0.3940(3) 0.6307(2) 0.0343(7) Uani 1.000000 .
N2 N 0.4291(4) 0.8069(3) 0.6855(2) 0.0384(8) Uani 1.000000 .
O12 O 0.6103(5) 0.3081(3) 0.6212(3) 0.0612(10) Uani 1.000000 .
N3 N 0.7771(4) 0.5384(3) 0.7374(2) 0.0396(7) Uani 1.000000 .
O11 O 0.8740(4) 0.4938(4) 0.7700(3) 0.0682(11) Uani 1.000000 .
O10 O 0.3763(5) 0.8840(3) 0.7069(3) 0.0657(11) Uani 1.000000 .
C8 C 0.7551(4) 0.8102(3) 0.3738(2) 0.0288(7) Uani 1.000000 .
C17 C 0.7508(4) 0.7255(3) 0.4514(3) 0.0322(8) Uani 1.000000 .
C26 C 0.2282(4) 0.4757(3) 0.9368(2) 0.0313(7) Uani 1.000000 .
C6 C 0.3789(4) 0.9314(3) 0.4152(3) 0.0326(8) Uani 1.000000 .
C9 C 0.8893(4) 0.8325(3) 0.3013(2) 0.0312(7) Uani 1.000000 .
C7 C 0.6271(4) 0.8714(3) 0.3667(3) 0.0308(7) Uani 1.000000 .
H7 H 0.6312(4) 0.9196(3) 0.3122(3) 0.0370(9) Uiso 1.000000 R
C27 C 0.2618(4) 0.4896(3) 0.8433(2) 0.0306(7) Uani 1.000000 .
C24 C 0.4588(5) 0.6902(3) 0.9646(3) 0.0377(8) Uani 1.000000 .
C25 C 0.2932(5) 0.5428(3) 0.9727(3) 0.0355(8) Uani 1.000000 .
H25 H 0.2645(5) 0.5304(3) 1.0338(3) 0.0425(9) Uiso 1.000000 R
C28 C 0.1975(5) 0.4161(4) 0.8106(3) 0.0384(8) Uani 1.000000 .
H28 H 0.2214(5) 0.4231(4) 0.7501(3) 0.0460(10) Uiso 1.000000 R
C22 C 0.5117(5) 0.7411(4) 1.0852(3) 0.0446(10) Uani 1.000000 .
H22 H 0.5023(5) 0.7281(4) 1.1456(3) 0.0535(11) Uiso 1.000000 R
C14 C 1.0109(4) 0.7644(3) 0.3057(3) 0.0346(8) Uani 1.000000 .
C15 C 0.9990(5) 0.6764(4) 0.3814(3) 0.0431(9) Uani 1.000000 .
H15 H 1.0777(5) 0.6298(4) 0.3829(3) 0.0518(11) Uiso 1.000000 R
C23 C 0.4441(5) 0.6721(4) 1.0534(3) 0.0436(9) Uani 1.000000 .
H23 H 0.3882(5) 0.6128(4) 1.0927(3) 0.0524(11) Uiso 1.000000 R
C35 C 0.1226(4) 0.3898(3) 0.9960(3) 0.0329(8) Uani 1.000000 .
C16 C 0.8772(5) 0.6582(3) 0.4512(3) 0.0420(9) Uani 1.000000 .
H16 H 0.8754(5) 0.6009(3) 0.5001(3) 0.0503(11) Uiso 1.000000 R
C29 C 0.1021(5) 0.3362(4) 0.8662(3) 0.0424(9) Uani 1.000000 .
H29 H 0.0620(5) 0.2893(4) 0.8427(3) 0.0508(11) Uiso 1.000000 R
C30 C 0.0607(5) 0.3211(3) 0.9594(3) 0.0382(8) Uani 1.000000 .
C1 C 0.3058(5) 0.9780(3) 0.4801(3) 0.0406(9) Uani 1.000000 .
H1a H 0.3321(5) 0.9623(3) 0.5339(3) 0.0488(10) Uiso 1.000000 R
C12 C 1.1561(5) 0.8698(4) 0.1637(3) 0.0445(10) Uani 1.000000 .
H12 H 1.2435(5) 0.8822(4) 0.1180(3) 0.0533(12) Uiso 1.000000 R
C13 C 1.1441(5) 0.7849(4) 0.2359(3) 0.0431(9) Uani 1.000000 .
H13 H 1.2243(5) 0.7400(4) 0.2395(3) 0.0517(11) Uiso 1.000000 R
C5 C 0.3351(5) 0.9488(4) 0.3373(3) 0.0436(9) Uani 1.000000 .
H5a H 0.3805(5) 0.9133(4) 0.2955(3) 0.0523(11) Uiso 1.000000 R
C10 C 0.9065(5) 0.9204(3) 0.2261(3) 0.0409(9) Uani 1.000000 .
H10 H 0.8287(5) 0.9673(3) 0.2218(3) 0.0491(11) Uiso 1.000000 R
C31 C -0.0429(6) 0.2379(4) 1.0147(3) 0.0511(11) Uani 1.000000 .
H31 H -0.0829(6) 0.1923(4) 0.9900(3) 0.0613(13) Uiso 1.000000 R
C11 C 1.0369(5) 0.9376(4) 0.1588(3) 0.0461(10) Uani 1.000000 .
H11 H 1.0451(5) 0.9954(4) 0.1095(3) 0.0553(12) Uiso 1.000000 R
C34 C 0.0771(6) 0.3728(4) 1.0880(3) 0.0479(10) Uani 1.000000 .
H34 H 0.1157(6) 0.4174(4) 1.1141(3) 0.0574(12) Uiso 1.000000 R
C33 C -0.0236(7) 0.2912(5) 1.1404(3) 0.0600(14) Uani 1.000000 .
H33 H -0.0513(7) 0.2811(5) 1.2013(3) 0.0720(17) Uiso 1.000000 R
C4 C 0.2228(6) 1.0197(5) 0.3218(3) 0.0540(12) Uani 1.000000 .
H4 H 0.1932(6) 1.0336(5) 0.2691(3) 0.0648(14) Uiso 1.000000 R
C18 C 0.1810(5) 0.6098(5) 0.6034(4) 0.0550(12) Uani 1.000000 D
H18a H 0.1812(11) 0.671(2) 0.5548(17) 0.0824(18) Uiso 1.000000 GR
H18b H 0.1143(12) 0.5552(13) 0.602(3) 0.0824(18) Uiso 1.000000 GR
H18c H 0.147(2) 0.629(4) 0.6581(15) 0.0824(18) Uiso 1.000000 GR
C32 C -0.0844(6) 0.2241(4) 1.1034(4) 0.0602(14) Uani 1.000000 .
H32 H -0.1534(6) 0.1698(4) 1.1393(4) 0.0722(17) Uiso 1.000000 R
C21 C 0.5912(6) 0.8272(4) 1.0282(3) 0.0495(11) Uani 1.000000 .
C3 C 0.1562(5) 1.0690(4) 0.3856(4) 0.0523(12) Uani 1.000000 .
C2 C 0.1925(6) 1.0485(4) 0.4651(4) 0.0498(11) Uani 1.000000 .
H2a H 0.1425(6) 1.0809(4) 0.5082(4) 0.0598(13) Uiso 1.000000 R
C19 C 0.5415(8) 0.7772(6) 0.9068(3) 0.079(2) Uani 1.000000 .
H19 H 0.5532(8) 0.7898(6) 0.8462(3) 0.095(3) Uiso 1.000000 R
C20 C 0.6077(10) 0.8465(6) 0.9397(4) 0.089(3) Uani 1.000000 .
H20 H 0.6635(10) 0.9061(6) 0.9010(4) 0.107(3) Uiso 1.000000 R


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
Dy01 O1 2.285(2) . ?
Dy01 O5 2.280(2) . ?
Dy01 O8 2.504(3) . ?
Dy01 O2 2.371(3) . ?
Dy01 O3 2.473(3) . ?
Dy01 O9 2.439(3) . ?
Dy01 O6 2.427(3) . ?
Dy01 O4 2.420(3) . ?
Dy01 O7 2.497(3) . ?
Dy01 N4 2.921(3) . ?
Dy01 N2 2.879(3) . ?
Dy01 N3 2.892(3) . ?
Cl2 C21 1.749(5) . ?
Cl1 C3 1.738(5) . ?
O1 C17 1.290(5) . ?
O5 C27 1.293(5) . ?
O8 N4 1.282(4) . ?
O2 H2 0.853(9) . ?
O2 C18 1.445(5) . ?
O3 N2 1.273(5) . ?
O9 N4 1.273(5) . ?
O6 N3 1.273(5) . ?
O4 N2 1.274(5) . ?
O7 N3 1.257(5) . ?
N5 H5 0.8600 . ?
N5 C24 1.424(5) . ?
N5 C25 1.312(5) . ?
N1 H1 0.8600 . ?
N1 C6 1.420(5) . ?
N1 C7 1.308(5) . ?
N4 O12 1.186(5) . ?
N2 O10 1.203(5) . ?
N3 O11 1.201(5) . ?
C8 C17 1.429(5) . ?
C8 C9 1.448(5) . ?
C8 C7 1.411(5) . ?
C17 C16 1.433(6) . ?
C26 C27 1.432(5) . ?
C26 C25 1.393(6) . ?
C26 C35 1.465(5) . ?
C6 C1 1.379(6) . ?
C6 C5 1.378(6) . ?
C9 C14 1.409(6) . ?
C9 C10 1.412(5) . ?
C7 H7 0.9300 . ?
C27 C28 1.420(6) . ?
C24 C23 1.367(6) . ?
C24 C19 1.369(7) . ?
C25 H25 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.352(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(7) . ?
C22 C21 1.346(7) . ?
C14 C15 1.424(6) . ?
C14 C13 1.418(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.351(6) . ?
C23 H23 0.9300 . ?
C35 C30 1.402(6) . ?
C35 C34 1.403(6) . ?
C16 H16 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.422(6) . ?
C30 C31 1.417(6) . ?
C1 H1a 0.9300 . ?
C1 C2 1.390(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(7) . ?
C12 C11 1.390(7) . ?
C13 H13 0.9300 . ?
C5 H5a 0.9300 . ?
C5 C4 1.389(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.356(8) . ?
C11 H11 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.376(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.386(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(8) . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C32 H32 0.9300 . ?
C21 C20 1.360(8) . ?
C3 C2 1.366(8) . ?
C2 H2a 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.388(8) . ?
C20 H20 0.9300 . ?

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
O5 Dy01 O1 152.95(10) . . ?
O8 Dy01 O1 75.32(10) . . ?
O8 Dy01 O5 124.36(10) . . ?
O2 Dy01 O1 85.66(10) . . ?
O2 Dy01 O5 85.58(10) . . ?
O2 Dy01 O8 68.53(9) . . ?
O3 Dy01 O1 74.25(10) . . ?
O3 Dy01 O5 78.70(10) . . ?
O3 Dy01 O8 131.18(9) . . ?
O3 Dy01 O2 71.92(10) . . ?
O9 Dy01 O1 125.78(10) . . ?
O9 Dy01 O5 78.53(10) . . ?
O9 Dy01 O8 51.40(9) . . ?
O9 Dy01 O2 83.92(11) . . ?
O9 Dy01 O3 147.81(11) . . ?
O6 Dy01 O1 81.45(10) . . ?
O6 Dy01 O5 120.35(10) . . ?
O6 Dy01 O8 72.14(10) . . ?
O6 Dy01 O2 140.54(10) . . ?
O6 Dy01 O3 137.65(12) . . ?
O6 Dy01 O9 74.13(12) . . ?
O4 Dy01 O1 86.86(10) . . ?
O4 Dy01 O5 76.76(10) . . ?
O4 Dy01 O8 158.23(11) . . ?
O4 Dy01 O2 123.24(10) . . ?
O4 Dy01 O3 51.96(10) . . ?
O4 Dy01 O9 141.06(10) . . ?
O4 Dy01 O6 93.19(12) . . ?
O7 Dy01 O1 124.29(10) . . ?
O7 Dy01 O5 70.43(10) . . ?
O7 Dy01 O8 109.08(9) . . ?
O7 Dy01 O2 149.20(11) . . ?
O7 Dy01 O3 119.54(10) . . ?
O7 Dy01 O9 72.85(11) . . ?
O7 Dy01 O6 51.22(10) . . ?
O7 Dy01 O4 70.73(11) . . ?
N4 Dy01 O1 100.73(10) . . ?
N4 Dy01 O5 101.66(10) . . ?
N4 Dy01 O8 25.91(9) . . ?
N4 Dy01 O2 75.19(10) . . ?
N4 Dy01 O3 146.99(10) . . ?
N4 Dy01 O9 25.50(10) . . ?
N4 Dy01 O6 70.91(11) . . ?
N4 Dy01 O4 160.86(10) . . ?
N4 Dy01 O7 90.65(10) . . ?
N2 Dy01 O1 81.80(10) . . ?
N2 Dy01 O5 74.01(10) . . ?
N2 Dy01 O8 153.72(9) . . ?
N2 Dy01 O2 97.29(11) . . ?
N2 Dy01 O3 26.13(11) . . ?
N2 Dy01 O9 152.31(10) . . ?
N2 Dy01 O6 117.31(12) . . ?
N2 Dy01 O4 26.03(11) . . ?
N2 Dy01 O7 94.38(11) . . ?
N2 Dy01 N4 171.75(10) . . ?
N3 Dy01 O1 104.87(10) . . ?
N3 Dy01 O5 94.70(10) . . ?
N3 Dy01 O8 88.79(10) . . ?
N3 Dy01 O2 152.01(10) . . ?
N3 Dy01 O3 135.65(10) . . ?
N3 Dy01 O9 68.80(11) . . ?
N3 Dy01 O6 25.86(10) . . ?
N3 Dy01 O4 83.73(11) . . ?
N3 Dy01 O7 25.66(10) . . ?
N3 Dy01 N4 77.36(10) . . ?
N3 Dy01 N2 109.72(11) . . ?
C17 O1 Dy01 146.5(2) . . ?
C27 O5 Dy01 140.4(2) . . ?
N4 O8 Dy01 95.6(2) . . ?
H2 O2 Dy01 117.7(14) . . ?
C18 O2 Dy01 131.5(3) . . ?
C18 O2 H2 108.5(14) . . ?
N2 O3 Dy01 95.0(2) . . ?
N4 O9 Dy01 98.9(2) . . ?
N3 O6 Dy01 97.9(2) . . ?
N2 O4 Dy01 97.5(2) . . ?
N3 O7 Dy01 95.0(2) . . ?
C24 N5 H5 116.7(2) . . ?
C25 N5 H5 116.7(2) . . ?
C25 N5 C24 126.7(4) . . ?
C6 N1 H1 118.6(2) . . ?
C7 N1 H1 118.6(2) . . ?
C7 N1 C6 122.8(3) . . ?
O8 N4 Dy01 58.54(17) . . ?
O9 N4 Dy01 55.59(18) . . ?
O9 N4 O8 114.1(3) . . ?
O12 N4 Dy01 177.4(3) . . ?
O12 N4 O8 122.4(4) . . ?
O12 N4 O9 123.4(4) . . ?
O3 N2 Dy01 58.84(19) . . ?
O4 N2 Dy01 56.43(18) . . ?
O4 N2 O3 114.7(3) . . ?
O10 N2 Dy01 171.8(3) . . ?
O10 N2 O3 122.0(4) . . ?
O10 N2 O4 123.3(4) . . ?
O6 N3 Dy01 56.21(19) . . ?
O7 N3 Dy01 59.33(19) . . ?
O7 N3 O6 114.6(3) . . ?
O11 N3 Dy01 168.9(3) . . ?
O11 N3 O6 122.7(4) . . ?
O11 N3 O7 122.7(4) . . ?
C9 C8 C17 120.4(3) . . ?
C7 C8 C17 120.0(3) . . ?
C7 C8 C9 119.5(3) . . ?
C8 C17 O1 121.3(3) . . ?
C16 C17 O1 121.0(3) . . ?
C16 C17 C8 117.8(3) . . ?
C25 C26 C27 121.3(3) . . ?
C35 C26 C27 119.4(4) . . ?
C35 C26 C25 119.3(3) . . ?
C1 C6 N1 118.8(4) . . ?
C5 C6 N1 120.4(4) . . ?
C5 C6 C1 120.8(4) . . ?
C14 C9 C8 118.9(3) . . ?
C10 C9 C8 123.5(4) . . ?
C10 C9 C14 117.6(4) . . ?
C8 C7 N1 126.7(3) . . ?
H7 C7 N1 116.6(2) . . ?
H7 C7 C8 116.6(2) . . ?
C26 C27 O5 121.1(3) . . ?
C28 C27 O5 120.0(3) . . ?
C28 C27 C26 118.9(3) . . ?
C23 C24 N5 122.7(4) . . ?
C19 C24 N5 117.5(4) . . ?
C19 C24 C23 119.8(4) . . ?
C26 C25 N5 126.3(4) . . ?
H25 C25 N5 116.9(2) . . ?
H25 C25 C26 116.9(2) . . ?
H28 C28 C27 119.5(2) . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5(3) . . ?
C23 C22 H22 120.2(3) . . ?
C21 C22 H22 120.2(3) . . ?
C21 C22 C23 119.5(4) . . ?
C15 C14 C9 119.2(4) . . ?
C13 C14 C9 120.0(4) . . ?
C13 C14 C15 120.8(4) . . ?
H15 C15 C14 118.9(2) . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15 118.9(2) . . ?
C22 C23 C24 120.5(4) . . ?
H23 C23 C24 119.8(3) . . ?
H23 C23 C22 119.8(3) . . ?
C30 C35 C26 118.8(4) . . ?
C34 C35 C26 123.7(4) . . ?
C34 C35 C30 117.5(4) . . ?
C15 C16 C17 121.3(4) . . ?
H16 C16 C17 119.4(2) . . ?
H16 C16 C15 119.4(2) . . ?
H29 C29 C28 118.8(3) . . ?
C30 C29 C28 122.4(4) . . ?
C30 C29 H29 118.8(2) . . ?
C29 C30 C35 119.5(4) . . ?
C31 C30 C35 120.2(4) . . ?
C31 C30 C29 120.3(4) . . ?
H1a C1 C6 120.1(2) . . ?
C2 C1 C6 119.8(4) . . ?
C2 C1 H1a 120.1(3) . . ?
C13 C12 H12 120.2(3) . . ?
C11 C12 H12 120.2(2) . . ?
C11 C12 C13 119.6(4) . . ?
C12 C13 C14 120.8(4) . . ?
H13 C13 C14 119.6(3) . . ?
H13 C13 C12 119.6(3) . . ?
H5a C5 C6 120.3(2) . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5a 120.3(3) . . ?
H10 C10 C9 119.5(2) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5(3) . . ?
H31 C31 C30 119.7(3) . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7(3) . . ?
C10 C11 C12 120.9(4) . . ?
H11 C11 C12 119.5(2) . . ?
H11 C11 C10 119.5(3) . . ?
H34 C34 C35 119.4(3) . . ?
C33 C34 C35 121.2(5) . . ?
C33 C34 H34 119.4(3) . . ?
H33 C33 C34 119.6(3) . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 119.6(3) . . ?
H4 C4 C5 120.6(3) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6(3) . . ?
H18a C18 O2 109.5 . . ?
H18b C18 O2 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 O2 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C33 C32 C31 119.8(4) . . ?
H32 C32 C31 120.1(3) . . ?
H32 C32 C33 120.1(3) . . ?
C22 C21 Cl2 119.8(4) . . ?
C20 C21 Cl2 119.3(4) . . ?
C20 C21 C22 120.9(5) . . ?
C4 C3 Cl1 119.1(4) . . ?
C2 C3 Cl1 118.3(4) . . ?
C2 C3 C4 122.6(4) . . ?
C3 C2 C1 118.4(5) . . ?
H2a C2 C1 120.8(3) . . ?
H2a C2 C3 120.8(3) . . ?
H19 C19 C24 120.4(3) . . ?
C20 C19 C24 119.2(5) . . ?
C20 C19 H19 120.4(3) . . ?
C19 C20 C21 120.2(5) . . ?
H20 C20 C21 119.9(3) . . ?
H20 C20 C19 119.9(3) . . ?


_olex2_date_sample_data_collection 2018-11-09
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.797
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Dy01 H2 1 2.8825 0.0200 0.0135
O2 H2 1 0.8500 0.0100 -0.0032
C18 H2 1 1.9115 0.0200 0.0152

####################################################################### 
# 
# 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_yxq-yh-dyi
_database_code_depnum_ccdc_archive 'CCDC 2084202'
loop_
_audit_author_name
_audit_author_address
'Shan-Shan LIU'
;BEIJING INSTITUTE OF PETROCHEMICAL TECHNOLOGY
China
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C51 H36 Dy I3 N6 O12'
_chemical_formula_sum            'C51 H36 Dy I3 N6 O12'
_chemical_formula_weight         1468.10
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -9.84008 9.94002 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.6705(5)
_cell_length_b                   19.3672(5)
_cell_length_c                   17.5330(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.048(4)
_cell_angle_gamma                90
_cell_volume                     5085.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10237
_cell_measurement_temperature    285(16)
_cell_measurement_theta_max      71.6430
_cell_measurement_theta_min      5.0770
_exptl_absorpt_coefficient_mu    22.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.9172
_exptl_crystal_description       block
_exptl_crystal_F_000             2787.9989
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27853
_diffrn_reflns_theta_full        72.1331
_diffrn_reflns_theta_max         72.13
_diffrn_reflns_theta_min         3.62
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      285(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9767
_diffrn_measured_fraction_theta_max 0.9767
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -17.00   1.00    4.22    --  -36.29 -38.00 -90.00   88
  2  ω   -104.00 -20.00   1.00    4.22    --  -36.29 -57.00   0.00   84
  3  ω    -53.00  31.00   1.00    4.22    --  -36.29  57.00 120.00   84
  4  ω    -35.00  63.00   1.00    4.22    --   36.29 -23.00 169.00   98
  5  ω    -31.00  53.00   1.00    4.22    --   36.29 -57.00  90.00   84
  6  ω     68.00 177.00   1.00   16.90    --  106.21  15.00  60.00  109
  7  ω     36.00 128.00   1.00   16.90    --  106.21 -30.00 150.00   92
  8  ω     89.00 175.00   1.00   16.90    --  106.21  45.00 -60.00   86
  9  ω     37.00 109.00   1.00   16.90    --  106.21 -94.00-180.00   72
 10  ω     37.00 109.00   1.00   16.90    --  106.21 -94.00  90.00   72
 11  ω     39.00 124.00   1.00   16.90    --  106.21 -61.00 -90.00   85
 12  ω     39.00 133.00   1.00   16.90    --  106.21 -77.00-120.00   94
 13  ω    -90.00  -2.00   1.00    4.22    --  -36.29 125.00 -60.00   88
 14  ω   -104.00 -20.00   1.00    4.22    --  -36.29 -57.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0300851000
_diffrn_orient_matrix_UB_12      -0.0069415000
_diffrn_orient_matrix_UB_13      0.0961648000
_diffrn_orient_matrix_UB_21      -0.0949745000
_diffrn_orient_matrix_UB_22      -0.0229225000
_diffrn_orient_matrix_UB_23      -0.0171203000
_diffrn_orient_matrix_UB_31      0.0258613000
_diffrn_orient_matrix_UB_32      -0.0758846000
_diffrn_orient_matrix_UB_33      -0.0036033000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                7564
_reflns_number_total             9800
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.9521
_refine_diff_density_min         -1.1835
_refine_diff_density_rms         0.1971
_refine_ls_d_res_high            0.8100
_refine_ls_d_res_low             12.2204
_refine_ls_goodness_of_fit_ref   1.0368
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.0368
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1241P)²+6.2986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2039
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H00B), N3(H00F), N2(H00G), C7(H00Q), C10(H00U), C16(H00X), C41(H012),
 C44(H014), C4(H015), C5(H016), C24(H017), C50(H019), C45(H01A), C15(H01B),
 C39(H01C), C11(H01E), C18(H01F), C35(H01H), C28(H01J), C22(H01K), C47(H01M),
 C49(H01N), C36(H01O), C19(H01P), C21(H01Q), C13(H01R), C27(H01S), C38(H01T),
 C2(H01U), C30(H01V), C1(H01W), C12(H01X), C31(H01Y), C48(H01Z), C33(H020),
 C32(H021)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Dy1 Dy 0.65364(3) 0.57534(2) 0.34195(3) 0.05005(16) Uani 1.000000 .
I1 I 1.07516(4) 0.34857(4) 0.22707(4) 0.0767(2) Uani 1.000000 .
I3 I 0.11518(5) 0.74101(4) -0.02847(5) 0.0902(3) Uani 1.000000 .
I2 I 0.87946(7) 1.02480(4) 0.52467(5) 0.0923(3) Uani 1.000000 .
O2 O 0.6100(4) 0.6558(3) 0.4123(4) 0.0551(13) Uani 1.000000 .
O4 O 0.7701(4) 0.6668(3) 0.3878(4) 0.0586(13) Uani 1.000000 .
O5 O 0.6054(4) 0.6607(3) 0.2400(4) 0.0597(14) Uani 1.000000 .
O1 O 0.7672(4) 0.5299(3) 0.4611(4) 0.0566(13) Uani 1.000000 .
O3 O 0.7845(5) 0.5854(4) 0.3125(4) 0.0661(15) Uani 1.000000 .
O6 O 0.4912(4) 0.5632(4) 0.2943(5) 0.0716(17) Uani 1.000000 .
N1 N 0.8928(4) 0.4529(4) 0.4511(4) 0.0541(15) Uani 1.000000 .
H00B H 0.8501(4) 0.4819(4) 0.4262(4) 0.0649(18) Uiso 1.000000 R
O12 O 0.6450(5) 0.4102(4) 0.1873(5) 0.0743(18) Uani 1.000000 .
N4 N 0.8150(4) 0.6419(4) 0.3531(5) 0.0562(16) Uani 1.000000 .
O10 O 0.8811(5) 0.6700(5) 0.3556(6) 0.085(2) Uani 1.000000 .
N3 N 0.4672(4) 0.7262(4) 0.3109(5) 0.0553(16) Uani 1.000000 .
H00F H 0.4916(4) 0.6861(4) 0.3242(5) 0.0663(19) Uiso 1.000000 R
N2 N 0.6600(5) 0.7893(4) 0.2706(5) 0.0592(16) Uani 1.000000 .
H00G H 0.6733(5) 0.7474(4) 0.2877(5) 0.071(2) Uiso 1.000000 R
N5 N 0.6438(5) 0.4562(4) 0.2340(5) 0.0626(17) Uani 1.000000 .
O7 O 0.5768(4) 0.4969(4) 0.3934(6) 0.081(2) Uani 1.000000 .
O8 O 0.5891(6) 0.5042(5) 0.2110(5) 0.093(3) Uani 1.000000 .
O9 O 0.7011(5) 0.4597(4) 0.3109(5) 0.090(3) Uani 1.000000 .
C8 C 0.8636(5) 0.4590(4) 0.5735(5) 0.0497(16) Uani 1.000000 .
C42 C 0.5874(5) 0.7742(4) 0.4365(5) 0.0479(15) Uani 1.000000 .
C9 C 0.8901(5) 0.4339(5) 0.6614(5) 0.0529(17) Uani 1.000000 .
C3 C 1.0147(6) 0.3817(5) 0.3034(5) 0.058(2) Uani 1.000000 .
N6 N 0.4981(5) 0.5160(4) 0.3473(6) 0.0640(18) Uani 1.000000 .
C7 C 0.9108(5) 0.4368(5) 0.5290(5) 0.0506(17) Uani 1.000000 .
H00Q H 0.9594(5) 0.4079(5) 0.5576(5) 0.061(2) Uiso 1.000000 R
C17 C 0.7899(5) 0.5063(4) 0.5362(5) 0.0505(16) Uani 1.000000 .
O11 O 0.4345(5) 0.4915(5) 0.3530(7) 0.092(2) Uani 1.000000 .
C25 C 0.5392(6) 0.7497(4) 0.1392(5) 0.0529(17) Uani 1.000000 .
C10 C 0.9601(6) 0.3879(6) 0.7026(6) 0.069(3) Uani 1.000000 .
H00U H 0.9937(6) 0.3724(6) 0.6755(6) 0.083(3) Uiso 1.000000 R
C6 C 0.9362(5) 0.4275(5) 0.4023(5) 0.0544(18) Uani 1.000000 .
C23 C 0.7091(6) 0.8447(4) 0.3281(6) 0.0562(18) Uani 1.000000 .
C16 C 0.7411(5) 0.5252(5) 0.5823(6) 0.0572(19) Uani 1.000000 .
H00X H 0.6907(5) 0.5530(5) 0.5569(6) 0.069(2) Uiso 1.000000 R
C40 C 0.3871(5) 0.7327(5) 0.2350(6) 0.0562(19) Uani 1.000000 .
C14 C 0.8417(5) 0.4566(5) 0.7044(5) 0.0561(18) Uani 1.000000 .
C46 C 0.7046(6) 0.8317(5) 0.5618(6) 0.0587(19) Uani 1.000000 .
C43 C 0.6377(5) 0.7113(5) 0.4585(6) 0.0553(18) Uani 1.000000 .
C41 C 0.5065(5) 0.7782(5) 0.3623(6) 0.0554(18) Uani 1.000000 .
H012 H 0.4785(5) 0.8210(5) 0.3483(6) 0.067(2) Uiso 1.000000 R
C26 C 0.5440(5) 0.6799(5) 0.1672(5) 0.0528(17) Uani 1.000000 .
C44 C 0.7188(6) 0.7105(5) 0.5337(6) 0.063(2) Uani 1.000000 .
H014 H 0.7518(6) 0.6698(5) 0.5497(6) 0.076(3) Uiso 1.000000 R
C4 C 1.0405(6) 0.3552(6) 0.3831(6) 0.067(2) Uani 1.000000 .
H015 H 1.0850(6) 0.3218(6) 0.4035(6) 0.081(3) Uiso 1.000000 R
C5 C 1.0011(6) 0.3774(6) 0.4339(6) 0.064(2) Uani 1.000000 .
H016 H 1.0180(6) 0.3590(6) 0.4878(6) 0.077(3) Uiso 1.000000 R
C24 C 0.5957(6) 0.8000(5) 0.1932(6) 0.0569(18) Uani 1.000000 .
H017 H 0.5876(6) 0.8451(5) 0.1730(6) 0.068(2) Uiso 1.000000 R
C51 C 0.6214(5) 0.8358(4) 0.4886(5) 0.0509(17) Uani 1.000000 .
C50 C 0.5781(6) 0.8998(5) 0.4716(6) 0.064(2) Uani 1.000000 .
H019 H 0.5233(6) 0.9044(5) 0.4243(6) 0.077(3) Uiso 1.000000 R
C45 C 0.7498(6) 0.7671(6) 0.5830(6) 0.067(2) Uani 1.000000 .
H01A H 0.8026(6) 0.7637(6) 0.6328(6) 0.080(3) Uiso 1.000000 R
C15 C 0.7672(6) 0.5031(5) 0.6619(6) 0.062(2) Uani 1.000000 .
H01B H 0.7360(6) 0.5184(5) 0.6915(6) 0.075(3) Uiso 1.000000 R
C39 C 0.3648(6) 0.7927(5) 0.1865(6) 0.061(2) Uani 1.000000 .
H01C H 0.4024(6) 0.8309(5) 0.2040(6) 0.073(2) Uiso 1.000000 R
C29 C 0.4056(6) 0.7212(5) 0.0081(5) 0.060(2) Uani 1.000000 .
C11 C 0.9799(8) 0.3652(7) 0.7834(7) 0.081(3) Uani 1.000000 .
H01E H 1.0262(8) 0.3339(7) 0.8099(7) 0.097(4) Uiso 1.000000 R
C18 C 0.7951(7) 0.8313(6) 0.3899(7) 0.070(2) Uani 1.000000 .
H01F H 0.8199(7) 0.7877(6) 0.3935(7) 0.084(3) Uiso 1.000000 R
C20 C 0.8042(8) 0.9464(5) 0.4399(6) 0.068(2) Uani 1.000000 .
C35 C 0.3314(6) 0.6752(5) 0.2076(7) 0.068(2) Uani 1.000000 .
H01H H 0.3460(6) 0.6344(5) 0.2388(7) 0.082(3) Uiso 1.000000 R
C34 C 0.4697(7) 0.7708(5) 0.0570(6) 0.061(2) Uani 1.000000 .
C28 C 0.4125(7) 0.6521(6) 0.0380(7) 0.070(2) Uani 1.000000 .
H01J H 0.3702(7) 0.6197(6) 0.0052(7) 0.084(3) Uiso 1.000000 R
C22 C 0.6712(8) 0.9083(5) 0.3237(7) 0.069(2) Uani 1.000000 .
H01K H 0.6133(8) 0.9168(5) 0.2827(7) 0.082(3) Uiso 1.000000 R
C37 C 0.2318(6) 0.7399(5) 0.0862(6) 0.065(2) Uani 1.000000 .
C47 C 0.7410(7) 0.8901(7) 0.6137(7) 0.075(3) Uani 1.000000 .
H01M H 0.7953(7) 0.8869(7) 0.6619(7) 0.090(3) Uiso 1.000000 R
C49 C 0.6146(8) 0.9557(6) 0.5229(8) 0.075(3) Uani 1.000000 .
H01N H 0.5838(8) 0.9974(6) 0.5103(8) 0.090(3) Uiso 1.000000 R
C36 C 0.2535(6) 0.6804(6) 0.1326(7) 0.070(2) Uani 1.000000 .
H01O H 0.2154(6) 0.6426(6) 0.1135(7) 0.084(3) Uiso 1.000000 R
C19 C 0.8437(8) 0.8821(6) 0.4459(7) 0.076(3) Uani 1.000000 .
H01P H 0.9017(8) 0.8737(6) 0.4868(7) 0.091(3) Uiso 1.000000 R
C21 C 0.7193(8) 0.9603(6) 0.3804(7) 0.073(3) Uani 1.000000 .
H01Q H 0.6940(8) 1.0036(6) 0.3778(7) 0.088(3) Uiso 1.000000 R
C13 C 0.8647(7) 0.4332(7) 0.7869(7) 0.074(3) Uani 1.000000 .
H01R H 0.8328(7) 0.4490(7) 0.8156(7) 0.089(3) Uiso 1.000000 R
C27 C 0.4790(7) 0.6327(5) 0.1124(7) 0.067(2) Uani 1.000000 .
H01S H 0.4826(7) 0.5867(5) 0.1288(7) 0.080(3) Uiso 1.000000 R
C38 C 0.2867(7) 0.7955(5) 0.1125(7) 0.072(2) Uani 1.000000 .
H01T H 0.2715(7) 0.8358(5) 0.0804(7) 0.086(3) Uiso 1.000000 R
C2 C 0.9510(8) 0.4323(7) 0.2741(7) 0.080(3) Uani 1.000000 .
H01U H 0.9338(8) 0.4508(7) 0.2202(7) 0.096(4) Uiso 1.000000 R
C30 C 0.3340(7) 0.7399(7) -0.0691(6) 0.074(3) Uani 1.000000 .
H01V H 0.2931(7) 0.7067(7) -0.1017(6) 0.089(3) Uiso 1.000000 R
C1 C 0.9122(7) 0.4559(6) 0.3244(6) 0.074(3) Uani 1.000000 .
H01W H 0.8699(7) 0.4910(6) 0.3050(6) 0.089(3) Uiso 1.000000 R
C12 C 0.9318(8) 0.3885(8) 0.8255(7) 0.088(4) Uani 1.000000 .
H01X H 0.9459(8) 0.3731(8) 0.8802(7) 0.106(4) Uiso 1.000000 R
C31 C 0.3243(9) 0.8069(8) -0.0965(8) 0.092(4) Uani 1.000000 .
H01Y H 0.2752(9) 0.8201(8) -0.1460(8) 0.110(4) Uiso 1.000000 R
C48 C 0.6961(7) 0.9513(6) 0.5927(7) 0.074(3) Uani 1.000000 .
H01Z H 0.7207(7) 0.9902(6) 0.6258(7) 0.088(3) Uiso 1.000000 R
C33 C 0.4597(8) 0.8378(6) 0.0250(7) 0.077(3) Uani 1.000000 .
H020 H 0.5019(8) 0.8712(6) 0.0549(7) 0.092(3) Uiso 1.000000 R
C32 C 0.3887(10) 0.8550(7) -0.0495(9) 0.094(4) Uani 1.000000 .
H021 H 0.3833(10) 0.9001(7) -0.0693(9) 0.113(5) Uiso 1.000000 R


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 2.295(6) . ?
Dy1 O4 2.487(6) . ?
Dy1 O5 2.305(6) . ?
Dy1 O1 2.291(5) . ?
Dy1 O3 2.461(7) . ?
Dy1 O6 2.470(7) . ?
Dy1 N4 2.912(7) . ?
Dy1 N5 2.943(8) . ?
Dy1 O7 2.404(7) . ?
Dy1 O8 2.481(8) . ?
Dy1 O9 2.513(8) . ?
Dy1 N6 2.876(8) . ?
I1 C3 2.098(7) . ?
I3 C37 2.094(8) . ?
I2 C20 2.110(9) . ?
O2 C43 1.301(11) . ?
O4 N4 1.251(9) . ?
O5 C26 1.291(10) . ?
O1 C17 1.284(10) . ?
O3 N4 1.281(10) . ?
O6 N6 1.272(11) . ?
N1 H00B 0.8600 . ?
N1 C7 1.301(11) . ?
N1 C6 1.428(10) . ?
O12 N5 1.216(10) . ?
N4 O10 1.212(10) . ?
N3 H00F 0.8600 . ?
N3 C40 1.417(10) . ?
N3 C41 1.317(11) . ?
N2 H00G 0.8600 . ?
N2 C23 1.452(11) . ?
N2 C24 1.325(12) . ?
N5 O8 1.239(11) . ?
N5 O9 1.266(11) . ?
O7 N6 1.257(10) . ?
C8 C9 1.485(12) . ?
C8 C7 1.397(11) . ?
C8 C17 1.440(11) . ?
C42 C43 1.432(11) . ?
C42 C41 1.406(11) . ?
C42 C51 1.458(11) . ?
C9 C10 1.392(12) . ?
C9 C14 1.396(12) . ?
C3 C4 1.370(13) . ?
C3 C2 1.368(14) . ?
N6 O11 1.204(11) . ?
C7 H00Q 0.9300 . ?
C17 C16 1.423(12) . ?
C25 C26 1.429(12) . ?
C25 C24 1.396(13) . ?
C25 C34 1.456(12) . ?
C10 H00U 0.9300 . ?
C10 C11 1.377(14) . ?
C6 C5 1.375(12) . ?
C6 C1 1.361(13) . ?
C23 C18 1.391(14) . ?
C23 C22 1.371(14) . ?
C16 H00X 0.9300 . ?
C16 C15 1.337(13) . ?
C40 C39 1.392(13) . ?
C40 C35 1.393(14) . ?
C14 C15 1.447(13) . ?
C14 C13 1.400(13) . ?
C46 C51 1.418(12) . ?
C46 C45 1.424(14) . ?
C46 C47 1.410(14) . ?
C43 C44 1.415(12) . ?
C41 H012 0.9300 . ?
C26 C27 1.421(13) . ?
C44 H014 0.9300 . ?
C44 C45 1.351(14) . ?
C4 H015 0.9300 . ?
C4 C5 1.387(13) . ?
C5 H016 0.9300 . ?
C24 H017 0.9300 . ?
C51 C50 1.399(13) . ?
C50 H019 0.9300 . ?
C50 C49 1.368(14) . ?
C45 H01A 0.9300 . ?
C15 H01B 0.9300 . ?
C39 H01C 0.9300 . ?
C39 C38 1.378(13) . ?
C29 C34 1.412(14) . ?
C29 C28 1.425(14) . ?
C29 C30 1.403(13) . ?
C11 H01E 0.9300 . ?
C11 C12 1.382(17) . ?
C18 H01F 0.9300 . ?
C18 C19 1.375(15) . ?
C20 C19 1.390(16) . ?
C20 C21 1.367(16) . ?
C35 H01H 0.9300 . ?
C35 C36 1.389(13) . ?
C34 C33 1.393(14) . ?
C28 H01J 0.9300 . ?
C28 C27 1.342(14) . ?
C22 H01K 0.9300 . ?
C22 C21 1.396(15) . ?
C37 C36 1.365(15) . ?
C37 C38 1.356(15) . ?
C47 H01M 0.9300 . ?
C47 C48 1.363(17) . ?
C49 H01N 0.9300 . ?
C49 C48 1.375(16) . ?
C36 H01O 0.9300 . ?
C19 H01P 0.9300 . ?
C21 H01Q 0.9300 . ?
C13 H01R 0.9300 . ?
C13 C12 1.339(16) . ?
C27 H01S 0.9300 . ?
C38 H01T 0.9300 . ?
C2 H01U 0.9300 . ?
C2 C1 1.380(14) . ?
C30 H01V 0.9300 . ?
C30 C31 1.369(18) . ?
C1 H01W 0.9300 . ?
C12 H01X 0.9300 . ?
C31 H01Y 0.9300 . ?
C31 C32 1.39(2) . ?
C48 H01Z 0.9300 . ?
C33 H020 0.9300 . ?
C33 C32 1.364(17) . ?
C32 H021 0.9300 . ?

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 O2 74.3(2) . . ?
O5 Dy1 O2 81.1(2) . . ?
O5 Dy1 O4 72.3(2) . . ?
O1 Dy1 O2 95.8(2) . . ?
O1 Dy1 O4 76.3(2) . . ?
O1 Dy1 O5 148.2(2) . . ?
O3 Dy1 O2 125.3(2) . . ?
O3 Dy1 O4 51.2(2) . . ?
O3 Dy1 O5 79.6(2) . . ?
O3 Dy1 O1 76.6(2) . . ?
O6 Dy1 O2 71.8(2) . . ?
O6 Dy1 O4 139.6(2) . . ?
O6 Dy1 O5 81.3(2) . . ?
O6 Dy1 O1 128.0(2) . . ?
O6 Dy1 O3 151.4(2) . . ?
N4 Dy1 O2 99.5(2) . . ?
N4 Dy1 O4 25.3(2) . . ?
N4 Dy1 O5 74.4(2) . . ?
N4 Dy1 O1 74.9(2) . . ?
N4 Dy1 O3 25.9(2) . . ?
N4 Dy1 O6 155.3(2) . . ?
N5 Dy1 O2 159.5(2) . . ?
N5 Dy1 O4 125.6(2) . . ?
N5 Dy1 O5 99.3(2) . . ?
N5 Dy1 O1 94.4(2) . . ?
N5 Dy1 O3 74.4(2) . . ?
N5 Dy1 O6 88.0(2) . . ?
N5 Dy1 N4 100.3(2) . . ?
O7 Dy1 O2 83.1(3) . . ?
O7 Dy1 O4 142.9(3) . . ?
O7 Dy1 O5 133.0(2) . . ?
O7 Dy1 O1 77.2(2) . . ?
O7 Dy1 O3 142.8(2) . . ?
O7 Dy1 O6 51.7(2) . . ?
O7 Dy1 N4 152.1(2) . . ?
O7 Dy1 N5 81.8(3) . . ?
O8 Dy1 O2 139.8(2) . . ?
O8 Dy1 O4 130.9(3) . . ?
O8 Dy1 O5 79.6(3) . . ?
O8 Dy1 O1 118.7(2) . . ?
O8 Dy1 O3 85.1(3) . . ?
O8 Dy1 O6 70.7(3) . . ?
O8 Dy1 N4 108.7(3) . . ?
O8 Dy1 N5 24.6(2) . . ?
O8 Dy1 O7 84.9(3) . . ?
O9 Dy1 O2 157.8(3) . . ?
O9 Dy1 O4 115.4(2) . . ?
O9 Dy1 O5 120.5(3) . . ?
O9 Dy1 O1 69.1(2) . . ?
O9 Dy1 O3 68.5(3) . . ?
O9 Dy1 O6 104.2(3) . . ?
O9 Dy1 N4 92.3(3) . . ?
O9 Dy1 N5 25.3(2) . . ?
O9 Dy1 O7 77.8(3) . . ?
O9 Dy1 O8 49.8(2) . . ?
N6 Dy1 O2 75.6(2) . . ?
N6 Dy1 O4 149.5(2) . . ?
N6 Dy1 O5 107.4(2) . . ?
N6 Dy1 O1 102.3(2) . . ?
N6 Dy1 O3 159.1(2) . . ?
N6 Dy1 O6 26.1(2) . . ?
N6 Dy1 N4 174.2(2) . . ?
N6 Dy1 N5 84.9(2) . . ?
N6 Dy1 O7 25.6(2) . . ?
N6 Dy1 O8 77.1(3) . . ?
N6 Dy1 O9 91.4(3) . . ?
C43 O2 Dy1 141.7(5) . . ?
N4 O4 Dy1 96.7(5) . . ?
C26 O5 Dy1 145.9(6) . . ?
C17 O1 Dy1 145.6(5) . . ?
N4 O3 Dy1 97.1(5) . . ?
N6 O6 Dy1 95.1(5) . . ?
C7 N1 H00B 116.5(5) . . ?
C6 N1 H00B 116.5(4) . . ?
C6 N1 C7 127.0(7) . . ?
O4 N4 Dy1 58.0(4) . . ?
O3 N4 Dy1 57.0(4) . . ?
O3 N4 O4 115.0(7) . . ?
O10 N4 Dy1 178.4(7) . . ?
O10 N4 O4 122.5(9) . . ?
O10 N4 O3 122.5(8) . . ?
C40 N3 H00F 118.2(5) . . ?
C41 N3 H00F 118.2(5) . . ?
C41 N3 C40 123.7(7) . . ?
C23 N2 H00G 118.3(5) . . ?
C24 N2 H00G 118.3(5) . . ?
C24 N2 C23 123.5(8) . . ?
O12 N5 Dy1 174.0(7) . . ?
O8 N5 Dy1 56.4(5) . . ?
O8 N5 O12 123.9(9) . . ?
O9 N5 Dy1 58.0(5) . . ?
O9 N5 O12 121.9(8) . . ?
O9 N5 O8 114.2(8) . . ?
N6 O7 Dy1 98.7(5) . . ?
N5 O8 Dy1 99.1(6) . . ?
N5 O9 Dy1 96.7(5) . . ?
C7 C8 C9 119.7(7) . . ?
C17 C8 C9 119.0(7) . . ?
C17 C8 C7 121.3(7) . . ?
C41 C42 C43 120.4(7) . . ?
C51 C42 C43 120.5(7) . . ?
C51 C42 C41 119.1(7) . . ?
C10 C9 C8 123.2(7) . . ?
C14 C9 C8 118.6(7) . . ?
C14 C9 C10 118.2(8) . . ?
C4 C3 I1 120.9(6) . . ?
C2 C3 I1 119.4(6) . . ?
C2 C3 C4 119.7(7) . . ?
O6 N6 Dy1 58.8(4) . . ?
O7 N6 Dy1 55.7(4) . . ?
O7 N6 O6 114.5(8) . . ?
O11 N6 Dy1 177.3(8) . . ?
O11 N6 O6 122.9(9) . . ?
O11 N6 O7 122.6(9) . . ?
C8 C7 N1 125.9(7) . . ?
H00Q C7 N1 117.0(5) . . ?
H00Q C7 C8 117.0(5) . . ?
C8 C17 O1 120.0(7) . . ?
C16 C17 O1 120.4(7) . . ?
C16 C17 C8 119.5(8) . . ?
C24 C25 C26 120.5(8) . . ?
C34 C25 C26 120.4(8) . . ?
C34 C25 C24 118.8(8) . . ?
H00U C10 C9 119.8(5) . . ?
C11 C10 C9 120.4(9) . . ?
C11 C10 H00U 119.8(6) . . ?
C5 C6 N1 121.2(8) . . ?
C1 C6 N1 117.4(8) . . ?
C1 C6 C5 121.4(8) . . ?
C18 C23 N2 118.5(8) . . ?
C22 C23 N2 121.2(9) . . ?
C22 C23 C18 120.2(9) . . ?
H00X C16 C17 119.8(5) . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H00X 119.8(5) . . ?
C39 C40 N3 122.5(8) . . ?
C35 C40 N3 117.6(8) . . ?
C35 C40 C39 119.9(8) . . ?
C15 C14 C9 119.2(8) . . ?
C13 C14 C9 119.7(8) . . ?
C13 C14 C15 121.2(8) . . ?
C45 C46 C51 118.7(8) . . ?
C47 C46 C51 120.8(9) . . ?
C47 C46 C45 120.5(9) . . ?
C42 C43 O2 122.0(7) . . ?
C44 C43 O2 120.2(8) . . ?
C44 C43 C42 117.8(8) . . ?
C42 C41 N3 125.3(8) . . ?
H012 C41 N3 117.4(5) . . ?
H012 C41 C42 117.4(5) . . ?
C25 C26 O5 120.8(8) . . ?
C27 C26 O5 121.4(8) . . ?
C27 C26 C25 117.8(8) . . ?
H014 C44 C43 119.1(5) . . ?
C45 C44 C43 121.9(9) . . ?
C45 C44 H014 119.1(5) . . ?
H015 C4 C3 119.5(5) . . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 H015 119.5(6) . . ?
C4 C5 C6 118.1(9) . . ?
H016 C5 C6 120.9(5) . . ?
H016 C5 C4 120.9(6) . . ?
C25 C24 N2 126.0(8) . . ?
H017 C24 N2 117.0(5) . . ?
H017 C24 C25 117.0(5) . . ?
C46 C51 C42 118.6(7) . . ?
C50 C51 C42 124.7(8) . . ?
C50 C51 C46 116.8(8) . . ?
H019 C50 C51 119.3(5) . . ?
C49 C50 C51 121.4(9) . . ?
C49 C50 H019 119.3(7) . . ?
C44 C45 C46 122.5(8) . . ?
H01A C45 C46 118.8(5) . . ?
H01A C45 C44 118.8(5) . . ?
C14 C15 C16 123.2(8) . . ?
H01B C15 C16 118.4(5) . . ?
H01B C15 C14 118.4(5) . . ?
H01C C39 C40 120.1(5) . . ?
C38 C39 C40 119.8(9) . . ?
C38 C39 H01C 120.1(6) . . ?
C28 C29 C34 120.0(8) . . ?
C30 C29 C34 120.4(9) . . ?
C30 C29 C28 119.6(10) . . ?
H01E C11 C10 119.6(6) . . ?
C12 C11 C10 120.8(10) . . ?
C12 C11 H01E 119.6(6) . . ?
H01F C18 C23 119.8(6) . . ?
C19 C18 C23 120.4(10) . . ?
C19 C18 H01F 119.8(7) . . ?
C19 C20 I2 118.4(8) . . ?
C21 C20 I2 119.4(8) . . ?
C21 C20 C19 122.2(9) . . ?
H01H C35 C40 120.9(5) . . ?
C36 C35 C40 118.3(9) . . ?
C36 C35 H01H 120.9(6) . . ?
C29 C34 C25 118.1(8) . . ?
C33 C34 C25 124.2(10) . . ?
C33 C34 C29 117.6(9) . . ?
H01J C28 C29 119.4(5) . . ?
C27 C28 C29 121.3(9) . . ?
C27 C28 H01J 119.4(6) . . ?
H01K C22 C23 119.9(6) . . ?
C21 C22 C23 120.2(10) . . ?
C21 C22 H01K 119.9(7) . . ?
C36 C37 I3 118.2(7) . . ?
C38 C37 I3 121.5(7) . . ?
C38 C37 C36 120.3(8) . . ?
H01M C47 C46 120.2(6) . . ?
C48 C47 C46 119.5(10) . . ?
C48 C47 H01M 120.2(6) . . ?
H01N C49 C50 119.4(7) . . ?
C48 C49 C50 121.1(10) . . ?
C48 C49 H01N 119.4(6) . . ?
C37 C36 C35 121.3(10) . . ?
H01O C36 C35 119.4(6) . . ?
H01O C36 C37 119.4(6) . . ?
C20 C19 C18 118.4(11) . . ?
H01P C19 C18 120.8(7) . . ?
H01P C19 C20 120.8(6) . . ?
C22 C21 C20 118.6(10) . . ?
H01Q C21 C20 120.7(6) . . ?
H01Q C21 C22 120.7(7) . . ?
H01R C13 C14 119.3(6) . . ?
C12 C13 C14 121.4(10) . . ?
C12 C13 H01R 119.3(7) . . ?
C28 C27 C26 122.4(9) . . ?
H01S C27 C26 118.8(5) . . ?
H01S C27 C28 118.8(6) . . ?
C37 C38 C39 120.5(9) . . ?
H01T C38 C39 119.7(6) . . ?
H01T C38 C37 119.7(6) . . ?
H01U C2 C3 120.0(5) . . ?
C1 C2 C3 120.1(9) . . ?
C1 C2 H01U 120.0(6) . . ?
H01V C30 C29 119.9(7) . . ?
C31 C30 C29 120.2(12) . . ?
C31 C30 H01V 119.9(7) . . ?
C2 C1 C6 119.7(9) . . ?
H01W C1 C6 120.1(5) . . ?
H01W C1 C2 120.1(6) . . ?
C13 C12 C11 119.4(10) . . ?
H01X C12 C11 120.3(6) . . ?
H01X C12 C13 120.3(7) . . ?
H01Y C31 C30 120.4(7) . . ?
C32 C31 C30 119.1(10) . . ?
C32 C31 H01Y 120.4(7) . . ?
C49 C48 C47 120.3(10) . . ?
H01Z C48 C47 119.8(6) . . ?
H01Z C48 C49 119.8(6) . . ?
H020 C33 C34 119.6(7) . . ?
C32 C33 C34 120.8(12) . . ?
C32 C33 H020 119.6(8) . . ?
C33 C32 C31 121.7(11) . . ?
H021 C32 C31 119.1(7) . . ?
H021 C32 C33 119.1(8) . . ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.645
_oxdiff_exptl_absorpt_empirical_full_min 0.498
####################################################################### 
# 
# 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_yxq-yh-och3-dy_sq
_database_code_depnum_ccdc_archive 'CCDC 2084203'
loop_
_audit_author_name
_audit_author_address
'Shan-Shan LIU'
;BEIJING INSTITUTE OF PETROCHEMICAL TECHNOLOGY
China
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_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         'C54 H45 Dy N6 O15, C2 H3 N'
_chemical_formula_sum            'C56 H48 Dy N7 O15'
_chemical_formula_weight         1221.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.8649(4)
_cell_length_b                   14.6451(5)
_cell_length_c                   14.8049(4)
_cell_angle_alpha                84.285(3)
_cell_angle_beta                 73.708(3)
_cell_angle_gamma                71.392(3)
_cell_volume                     2734.46(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11208
_cell_measurement_temperature    295.3(5)
_cell_measurement_theta_max      71.6400
_cell_measurement_theta_min      3.9720
_shelx_estimated_absorpt_T_max   0.199
_shelx_estimated_absorpt_T_min   0.072
_exptl_absorpt_coefficient_mu    7.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28539
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.708
_diffrn_reflns_theta_min         3.487
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.3(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  32.00   1.00    1.10    --  -36.04  77.00  90.00   95
  2  ω   -104.00  -9.00   1.00    1.10    --  -36.04 -77.00  30.00   95
  3  ω    -63.00  32.00   1.00    1.10    --  -36.04  77.00 150.00   95
  4  ω   -103.00 -19.00   1.00    1.10    --  -36.04 -57.00 -60.00   84
  5  ω     23.00  89.00   1.00    1.10    --   36.04-125.00 -60.00   66
  6  ω      7.00 107.00   1.00    1.10    --   36.04  19.00 -60.00  100
  7  ω     23.00  89.00   1.00    1.10    --   36.04-125.00-150.00   66
  8  ω    100.00 176.00   1.00    4.40    --  106.21 111.00-120.00   76
  9  ω     89.00 175.00   1.00    4.40    --  106.21  45.00 150.00   86
 10  ω    100.00 176.00   1.00    4.40    --  106.21 111.00 -30.00   76
 11  ω    100.00 176.00   1.00    4.40    --  106.21 111.00 150.00   76
 12  ω     38.00 124.00   1.00    4.40    --  106.21 -45.00  60.00   86
 13  ω     37.00 109.00   1.00    4.40    --  106.21 -94.00 -60.00   72
 14  ω     36.00 113.00   1.00    4.40    --  106.21-111.00  30.00   77
 15  ω     88.00 173.00   1.00    4.40    --  106.21  61.00-150.00   85
 16  ω    100.00 176.00   1.00    4.40    --  106.21 111.00-180.00   76
 17  ω     85.00 176.00   1.00    4.40    --  106.21  30.00 -30.00   91
 18  ω     37.00 109.00   1.00    4.40    --  106.21 -94.00  90.00   72
 19  ω     38.00 124.00   1.00    4.40    --  106.21 -45.00-180.00   86
 20  ω     37.00 109.00   1.00    4.40    --  106.21 -94.00-150.00   72
 21  ω     36.00 113.00   1.00    4.40    --  106.21-111.00-180.00   77
 22  ω    100.00 176.00   1.00    4.40    --  106.21 111.00  90.00   76
 23  ω     79.00 174.00   1.00    4.40    --  106.21  77.00-120.00   95
 24  ω   -104.00  -9.00   1.00    1.10    --  -36.04 -77.00 150.00   95
 25  ω   -104.00  -9.00   1.00    1.10    --  -36.04 -77.00-120.00   95
 26  ω      7.00 107.00   1.00    1.10    --   36.04  19.00 120.00  100
 27  ω     19.00 103.00   1.00    1.10    --   36.04  57.00 120.00   84
 28  ω    -31.00  53.00   1.00    1.10    --   36.04 -57.00 -30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0007648000
_diffrn_orient_matrix_UB_12      -0.1007908000
_diffrn_orient_matrix_UB_13      0.0417755000
_diffrn_orient_matrix_UB_21      -0.0640132000
_diffrn_orient_matrix_UB_22      -0.0101898000
_diffrn_orient_matrix_UB_23      -0.0662286000
_diffrn_orient_matrix_UB_31      0.1033206000
_diffrn_orient_matrix_UB_32      -0.0453747000
_diffrn_orient_matrix_UB_33      -0.0749866000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8933
_reflns_number_total             10356
_reflns_odcompleteness_completeness 98.79
_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.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.136
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         10356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.013
_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)+(0.1217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1833
_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
2.a Aromatic/amide H refined with riding coordinates:
 N5(H006), N6(H008), N1(H00D), C46(H00K), C52(H00S), C19(H00X), C11(H00Y),
 C13(H012), C28(H014), C48(H016), C51(H017), C42(H018), C49(H01A), C16(H01B),
 C5(H01C), C39(H01D), C34(H01E), C37(H01F), C36(H01G), C33(H01H), C20(H01J),
 C25(H01K), C40(H01L), C30(H01M), C17(H01P), C8(H01R), C14(H01S), C41(H01T),
 C3(H01U), C2(H01V), C7(H01W), C6(H01Y), C31(H01Z), C22(H020), C24(H021)
2.b Idealised Me refined as rotating group:
 C53(H01i,H01n,H01o), C54(H02a,H02b,H02c), C55(H02d,H02e,H02f), C57(H02g,H02h,
 H02i)
;
_atom_sites_solution_hydrogens   geom
_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
Dy01 Dy 0.84408(2) 0.30364(2) 0.73033(2) 0.03340(13) Uani 1 1 d . . . . .
O002 O 0.7542(3) 0.2813(3) 0.8847(2) 0.0406(9) Uani 1 1 d . . . . .
O003 O 0.7044(3) 0.2671(3) 0.7047(3) 0.0446(9) Uani 1 1 d . . . . .
O004 O 0.9139(3) 0.2577(3) 0.5758(3) 0.0465(10) Uani 1 1 d . . . . .
O005 O 0.8742(4) 0.1261(4) 0.7429(3) 0.0580(11) Uani 1 1 d . . . . .
N006 N 0.5532(3) 0.3695(3) 0.9552(3) 0.0357(9) Uani 1 1 d . . . . .
H006 H 0.6074 0.3589 0.9074 0.043 Uiso 1 1 calc R . . . .
O007 O 0.7848(4) 0.4549(4) 0.6428(3) 0.0560(11) Uani 1 1 d . . . . .
N008 N 0.5937(4) 0.1796(4) 0.8301(3) 0.0452(11) Uani 1 1 d . . . . .
H008 H 0.6535 0.1894 0.8045 0.054 Uiso 1 1 calc R . . . .
O009 O 0.9956(4) 0.1767(4) 0.7634(3) 0.0592(12) Uani 1 1 d . . . . .
O00A O 0.9942(4) 0.3670(5) 0.6839(3) 0.0713(16) Uani 1 1 d . . . . .
O00B O 0.6991(4) 0.4512(4) 0.7859(3) 0.0611(13) Uani 1 1 d . . . . .
N00C N 0.7104(4) 0.4985(4) 0.7094(4) 0.0425(11) Uani 1 1 d . . . . .
N00D N 0.8879(4) 0.1142(4) 0.5057(3) 0.0429(10) Uani 1 1 d . . . . .
H00D H 0.8746 0.1487 0.5540 0.051 Uiso 1 1 calc R . . . .
O00E O 0.1708(4) 0.5573(5) 0.8717(4) 0.0703(15) Uani 1 1 d . . . . .
O00F O 0.7035(5) -0.1781(4) 0.5647(5) 0.0768(16) Uani 1 1 d . . . . .
C00G C 0.6710(4) 0.2855(4) 1.0496(3) 0.0335(10) Uani 1 1 d . . . . .
O00H O 0.9037(4) 0.3880(5) 0.8253(4) 0.0758(17) Uani 1 1 d . . . . .
N00I N 0.9600(5) 0.1063(4) 0.7652(4) 0.0564(15) Uani 1 1 d . . . . .
O00J O 0.6526(5) 0.5777(4) 0.7015(5) 0.0842(19) Uani 1 1 d . . . . .
C00K C 0.5715(4) 0.3377(4) 1.0364(3) 0.0346(10) Uani 1 1 d . . . . .
H00K H 0.5143 0.3507 1.0894 0.041 Uiso 1 1 calc R . . . .
N00L N 0.9802(5) 0.4024(5) 0.7622(5) 0.0624(15) Uani 1 1 d . . . . .
C00M C 0.4547(4) 0.4193(4) 0.9367(4) 0.0352(10) Uani 1 1 d . . . . .
C00N C 0.6826(5) 0.2558(4) 1.1440(3) 0.0378(11) Uani 1 1 d . . . . .
C00O C 0.7619(4) 0.2590(4) 0.9702(4) 0.0372(11) Uani 1 1 d . . . . .
C00P C 0.8399(4) 0.0405(4) 0.5193(4) 0.0391(11) Uani 1 1 d . . . . .
O00Q O 0.5579(7) 0.0094(5) 1.1853(4) 0.092(2) Uani 1 1 d . . . . .
O00R O 1.0349(6) 0.4463(6) 0.7753(6) 0.100(2) Uani 1 1 d . . . . .
C00S C 0.4548(5) 0.4446(4) 0.8445(4) 0.0433(12) Uani 1 1 d . . . . .
H00S H 0.5187 0.4307 0.7984 0.052 Uiso 1 1 calc R . . . .
C00T C 0.5835(5) 0.1326(5) 0.9199(4) 0.0455(13) Uani 1 1 d . . . . .
C00U C 0.9918(4) 0.2126(4) 0.4162(4) 0.0393(11) Uani 1 1 d . . . . .
C00V C 0.7819(5) 0.2027(5) 1.1557(4) 0.0458(13) Uani 1 1 d . . . . .
C00W C 1.0599(4) 0.2296(5) 0.3257(4) 0.0416(12) Uani 1 1 d . . . . .
C00X C 0.6430(6) 0.3426(5) 0.5743(4) 0.0500(14) Uani 1 1 d . . . . .
H00X H 0.7055 0.3574 0.5478 0.060 Uiso 1 1 calc R . . . .
C00Y C 0.9504(4) 0.1365(4) 0.4281(4) 0.0401(12) Uani 1 1 d . . . . .
H00Y H 0.9686 0.0975 0.3764 0.048 Uiso 1 1 calc R . . . .
C00Z C 0.2670(5) 0.5124(5) 0.8878(5) 0.0477(13) Uani 1 1 d . . . . .
C010 C 0.5366(5) 0.2631(4) 0.6975(4) 0.0409(12) Uani 1 1 d . . . . .
C011 C 0.4533(5) 0.2949(5) 0.6502(5) 0.0490(14) Uani 1 1 d . . . . .
C012 C 0.8554(6) -0.0216(5) 0.4490(4) 0.0531(15) Uani 1 1 d . . . . .
H012 H 0.8969 -0.0143 0.3890 0.064 Uiso 1 1 calc R . . . .
C013 C 1.0952(5) 0.3117(5) 0.3139(4) 0.0462(13) Uani 1 1 d . . . . .
C014 C 0.5241(5) 0.2091(5) 0.7826(4) 0.0459(13) Uani 1 1 d . . . . .
H014 H 0.4614 0.1940 0.8059 0.055 Uiso 1 1 calc R . . . .
O015 O 1.0053(7) 0.0261(4) 0.7885(5) 0.096(2) Uani 1 1 d . . . . .
C016 C 0.3591(5) 0.4410(5) 1.0060(4) 0.0475(14) Uani 1 1 d . . . . .
H016 H 0.3575 0.4239 1.0685 0.057 Uiso 1 1 calc R . . . .
C017 C 0.3617(5) 0.4906(5) 0.8190(4) 0.0467(13) Uani 1 1 d . . . . .
H017 H 0.3631 0.5065 0.7563 0.056 Uiso 1 1 calc R . . . .
C018 C 0.5980(5) 0.2797(5) 1.2255(4) 0.0488(14) Uani 1 1 d . . . . .
H018 H 0.5314 0.3164 1.2199 0.059 Uiso 1 1 calc R . . . .
C019 C 0.6309(5) 0.2896(4) 0.6609(4) 0.0401(11) Uani 1 1 d . . . . .
C01A C 0.2674(5) 0.4878(6) 0.9811(5) 0.0548(16) Uani 1 1 d . . . . .
H01A H 0.2039 0.5037 1.0276 0.066 Uiso 1 1 calc R . . . .
C01B C 0.7256(6) -0.0395(5) 0.6253(5) 0.0548(15) Uani 1 1 d . . . . .
H01B H 0.6809 -0.0442 0.6843 0.066 Uiso 1 1 calc R . . . .
C01C C 1.1609(6) 0.3290(6) 0.2269(4) 0.0584(17) Uani 1 1 d . . . . .
H01C H 1.1820 0.3842 0.2192 0.070 Uiso 1 1 calc R . . . .
C01D C 0.7950(6) 0.1730(6) 1.2466(4) 0.0600(18) Uani 1 1 d . . . . .
H01D H 0.8611 0.1367 1.2536 0.072 Uiso 1 1 calc R . . . .
C01E C 0.6742(6) 0.0817(5) 0.9452(5) 0.0525(15) Uani 1 1 d . . . . .
H01E H 0.7395 0.0760 0.9028 0.063 Uiso 1 1 calc R . . . .
C01F C 0.8709(5) 0.1796(6) 1.0747(4) 0.0563(17) Uani 1 1 d . . . . .
H01F H 0.9371 0.1452 1.0829 0.068 Uiso 1 1 calc R . . . .
C01G C 0.8612(5) 0.2065(6) 0.9871(4) 0.0543(16) Uani 1 1 d . . . . .
H01G H 0.9208 0.1905 0.9365 0.065 Uiso 1 1 calc R . . . .
C01H C 0.6691(7) 0.0384(5) 1.0337(5) 0.0638(19) Uani 1 1 d . . . . .
H01H H 0.7305 0.0025 1.0500 0.077 Uiso 1 1 calc R . . . .
C01I C 0.4671(6) 0.3510(6) 0.5664(5) 0.0586(17) Uani 1 1 d . . . . .
C01J C 0.5642(6) 0.3716(6) 0.5301(5) 0.0594(17) Uani 1 1 d . . . . .
H01J H 0.5744 0.4063 0.4739 0.071 Uiso 1 1 calc R . . . .
C01K C 0.3548(6) 0.2772(7) 0.6835(6) 0.070(2) Uani 1 1 d . . . . .
H01K H 0.3420 0.2416 0.7388 0.084 Uiso 1 1 calc R . . . .
C01L C 0.7114(6) 0.1975(6) 1.3239(4) 0.0631(19) Uani 1 1 d . . . . .
H01L H 0.7206 0.1794 1.3837 0.076 Uiso 1 1 calc R . . . .
C01M C 0.4850(6) 0.1433(6) 0.9831(5) 0.0609(18) Uani 1 1 d . . . . .
H01M H 0.4235 0.1784 0.9665 0.073 Uiso 1 1 calc R . . . .
C01N C 0.5729(8) 0.0492(5) 1.0964(5) 0.065(2) Uani 1 1 d . . . . .
C01O C 0.9684(5) 0.2750(4) 0.4927(4) 0.0420(12) Uani 1 1 d . . . . .
C01P C 0.7733(6) 0.0318(5) 0.6069(5) 0.0501(14) Uani 1 1 d . . . . .
H01P H 0.7607 0.0749 0.6539 0.060 Uiso 1 1 calc R . . . .
C01Q C 0.7441(6) -0.1044(5) 0.5559(5) 0.0558(16) Uani 1 1 d . . . . .
C01R C 1.0962(6) 0.1672(5) 0.2479(4) 0.0534(15) Uani 1 1 d . . . . .
H01R H 1.0750 0.1123 0.2532 0.064 Uiso 1 1 calc R . . . .
C01S C 0.8093(6) -0.0950(5) 0.4673(5) 0.0578(16) Uani 1 1 d . . . . .
H01S H 0.8220 -0.1382 0.4202 0.069 Uiso 1 1 calc R . . . .
C01T C 0.6122(6) 0.2497(6) 1.3130(4) 0.0592(18) Uani 1 1 d . . . . .
H01T H 0.5547 0.2645 1.3656 0.071 Uiso 1 1 calc R . . . .
C01U C 1.0630(6) 0.3753(6) 0.3909(5) 0.0583(17) Uani 1 1 d . . . . .
H01U H 1.0837 0.4307 0.3823 0.070 Uiso 1 1 calc R . . . .
C01V C 1.0035(6) 0.3579(5) 0.4759(4) 0.0554(17) Uani 1 1 d . . . . .
H01V H 0.9850 0.4010 0.5245 0.066 Uiso 1 1 calc R . . . .
C01W C 1.1616(6) 0.1860(6) 0.1654(4) 0.0615(18) Uani 1 1 d . . . . .
H01W H 1.1846 0.1433 0.1158 0.074 Uiso 1 1 calc R . . . .
C01X C 0.1675(7) 0.5827(7) 0.7774(7) 0.074(2) Uani 1 1 d . . . . .
H01I H 0.1954 0.5257 0.7399 0.111 Uiso 1 1 calc GR . . . .
H01N H 0.2090 0.6254 0.7527 0.111 Uiso 1 1 calc GR . . . .
H01O H 0.0958 0.6144 0.7756 0.111 Uiso 1 1 calc GR . . . .
C01Y C 1.1944(6) 0.2674(6) 0.1542(4) 0.0624(19) Uani 1 1 d . . . . .
H01Y H 1.2388 0.2796 0.0975 0.075 Uiso 1 1 calc R . . . .
C01Z C 0.4807(7) 0.1005(7) 1.0714(5) 0.072(2) Uani 1 1 d . . . . .
H01Z H 0.4156 0.1061 1.1143 0.086 Uiso 1 1 calc R . . . .
C020 C 0.3859(8) 0.3838(7) 0.5207(7) 0.080(3) Uani 1 1 d . . . . .
H020 H 0.3967 0.4191 0.4650 0.096 Uiso 1 1 calc R . . . .
C021 C 0.2777(6) 0.3108(8) 0.6370(8) 0.084(3) Uani 1 1 d . . . . .
H021 H 0.2142 0.2970 0.6603 0.101 Uiso 1 1 calc R . . . .
C022 C -0.1576(10) 0.7124(9) 1.0599(6) 0.093(3) Uani 1 1 d . . . . .
N023 N -0.2371(10) 0.7665(10) 1.0902(7) 0.130(5) Uani 1 1 d . . . . .
C024 C 0.2938(8) 0.3659(8) 0.5544(8) 0.087(3) Uani 1 1 d . . . . .
H024 H 0.2408 0.3898 0.5235 0.105 Uiso 1 1 calc R . . . .
C025 C 0.6370(8) -0.1908(7) 0.6538(7) 0.083(3) Uani 1 1 d . . . . .
H02A H 0.6212 -0.2502 0.6548 0.124 Uiso 1 1 calc GR . . . .
H02B H 0.5726 -0.1381 0.6653 0.124 Uiso 1 1 calc GR . . . .
H02C H 0.6720 -0.1928 0.7018 0.124 Uiso 1 1 calc GR . . . .
C026 C 0.6457(13) -0.0170(8) 1.2254(7) 0.113(5) Uani 1 1 d . . . . .
H02D H 0.6946 -0.0771 1.1995 0.170 Uiso 1 1 calc GR . . . .
H02E H 0.6213 -0.0238 1.2924 0.170 Uiso 1 1 calc GR . . . .
H02F H 0.6801 0.0321 1.2113 0.170 Uiso 1 1 calc GR . . . .
C027 C -0.0591(9) 0.6399(11) 1.0195(9) 0.112(4) Uani 1 1 d . . . . .
H02G H -0.0652 0.6119 0.9662 0.168 Uiso 1 1 calc GR . . . .
H02H H -0.0433 0.5907 1.0657 0.168 Uiso 1 1 calc GR . . . .
H02I H -0.0035 0.6691 0.9997 0.168 Uiso 1 1 calc GR . . . .


_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
Dy01 O002 2.323(3) . ?
Dy01 O003 2.301(4) . ?
Dy01 O004 2.296(4) . ?
Dy01 O005 2.495(5) . ?
Dy01 O007 2.475(5) . ?
Dy01 O009 2.452(5) . ?
Dy01 O00A 2.443(5) . ?
Dy01 O00B 2.458(5) . ?
Dy01 N00C 2.907(5) . ?
Dy01 O00H 2.415(5) . ?
Dy01 N00I 2.899(5) . ?
Dy01 N00L 2.872(6) . ?
O002 C00O 1.302(6) . ?
O003 C019 1.297(7) . ?
O004 C01O 1.299(7) . ?
O005 N00I 1.260(8) . ?
N006 H006 0.8600 . ?
N006 C00K 1.308(7) . ?
N006 C00M 1.417(7) . ?
O007 N00C 1.257(7) . ?
N008 H008 0.8600 . ?
N008 C00T 1.427(7) . ?
N008 C014 1.291(8) . ?
O009 N00I 1.272(9) . ?
O00A N00L 1.256(9) . ?
O00B N00C 1.265(7) . ?
N00C O00J 1.196(8) . ?
N00D H00D 0.8600 . ?
N00D C00P 1.411(8) . ?
N00D C00Y 1.313(7) . ?
O00E C00Z 1.362(7) . ?
O00E C01X 1.418(10) . ?
O00F C01Q 1.348(9) . ?
O00F C025 1.416(11) . ?
C00G C00K 1.405(7) . ?
C00G C00N 1.459(7) . ?
C00G C00O 1.438(7) . ?
O00H N00L 1.260(9) . ?
N00I O015 1.210(8) . ?
C00K H00K 0.9300 . ?
N00L O00R 1.203(9) . ?
C00M C00S 1.378(8) . ?
C00M C016 1.394(8) . ?
C00N C00V 1.398(8) . ?
C00N C018 1.408(8) . ?
C00O C01G 1.424(8) . ?
C00P C012 1.377(9) . ?
C00P C01P 1.386(9) . ?
O00Q C01N 1.374(9) . ?
O00Q C026 1.430(16) . ?
C00S H00S 0.9300 . ?
C00S C017 1.390(8) . ?
C00T C01E 1.374(10) . ?
C00T C01M 1.393(10) . ?
C00U C00W 1.457(7) . ?
C00U C00Y 1.383(9) . ?
C00U C01O 1.425(8) . ?
C00V C01D 1.416(8) . ?
C00V C01F 1.435(9) . ?
C00W C013 1.416(9) . ?
C00W C01R 1.416(9) . ?
C00X H00X 0.9300 . ?
C00X C019 1.427(8) . ?
C00X C01J 1.361(9) . ?
C00Y H00Y 0.9300 . ?
C00Z C017 1.383(9) . ?
C00Z C01A 1.393(9) . ?
C010 C011 1.444(8) . ?
C010 C014 1.417(8) . ?
C010 C019 1.429(8) . ?
C011 C01I 1.420(11) . ?
C011 C01K 1.414(10) . ?
C012 H012 0.9300 . ?
C012 C01S 1.385(10) . ?
C013 C01C 1.405(8) . ?
C013 C01U 1.424(10) . ?
C014 H014 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01A 1.371(9) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01T 1.373(8) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01P 1.372(9) . ?
C01B C01Q 1.383(11) . ?
C01C H01C 0.9300 . ?
C01C C01Y 1.354(11) . ?
C01D H01D 0.9300 . ?
C01D C01L 1.362(10) . ?
C01E H01E 0.9300 . ?
C01E C01H 1.390(10) . ?
C01F H01F 0.9300 . ?
C01F C01G 1.348(9) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01N 1.366(12) . ?
C01I C01J 1.419(11) . ?
C01I C020 1.406(10) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C021 1.367(12) . ?
C01L H01L 0.9300 . ?
C01L C01T 1.390(10) . ?
C01M H01M 0.9300 . ?
C01M C01Z 1.387(11) . ?
C01N C01Z 1.390(13) . ?
C01O C01V 1.423(9) . ?
C01P H01P 0.9300 . ?
C01Q C01S 1.391(11) . ?
C01R H01R 0.9300 . ?
C01R C01W 1.364(9) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01V 1.348(9) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01W C01Y 1.386(12) . ?
C01X H01I 0.9600 . ?
C01X H01N 0.9600 . ?
C01X H01O 0.9600 . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C020 C024 1.333(15) . ?
C021 H021 0.9300 . ?
C021 C024 1.400(16) . ?
C022 N023 1.131(15) . ?
C022 C027 1.446(16) . ?
C024 H024 0.9300 . ?
C025 H02A 0.9600 . ?
C025 H02B 0.9600 . ?
C025 H02C 0.9600 . ?
C026 H02D 0.9600 . ?
C026 H02E 0.9600 . ?
C026 H02F 0.9600 . ?
C027 H02G 0.9600 . ?
C027 H02H 0.9600 . ?
C027 H02I 0.9600 . ?

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
O002 Dy01 O005 76.51(15) . . ?
O002 Dy01 O007 121.29(14) . . ?
O002 Dy01 O009 86.33(15) . . ?
O002 Dy01 O00A 124.88(16) . . ?
O002 Dy01 O00B 70.39(15) . . ?
O002 Dy01 N00C 95.90(14) . . ?
O002 Dy01 O00H 74.77(17) . . ?
O002 Dy01 N00I 79.07(15) . . ?
O002 Dy01 N00L 100.01(17) . . ?
O003 Dy01 O002 80.09(14) . . ?
O003 Dy01 O005 69.74(17) . . ?
O003 Dy01 O007 85.51(16) . . ?
O003 Dy01 O009 121.10(18) . . ?
O003 Dy01 O00A 153.77(15) . . ?
O003 Dy01 O00B 79.06(19) . . ?
O003 Dy01 N00C 81.33(15) . . ?
O003 Dy01 O00H 147.20(17) . . ?
O003 Dy01 N00I 95.34(19) . . ?
O003 Dy01 N00L 164.20(18) . . ?
O004 Dy01 O002 151.92(16) . . ?
O004 Dy01 O003 80.30(15) . . ?
O004 Dy01 O005 77.94(15) . . ?
O004 Dy01 O007 76.79(16) . . ?
O004 Dy01 O009 86.78(16) . . ?
O004 Dy01 O00A 78.55(17) . . ?
O004 Dy01 O00B 124.74(16) . . ?
O004 Dy01 N00C 100.79(15) . . ?
O004 Dy01 O00H 130.03(17) . . ?
O004 Dy01 N00I 82.96(15) . . ?
O004 Dy01 N00L 104.30(18) . . ?
O005 Dy01 N00C 150.89(16) . . ?
O005 Dy01 N00I 25.64(19) . . ?
O005 Dy01 N00L 125.83(18) . . ?
O007 Dy01 O005 147.12(17) . . ?
O007 Dy01 N00C 25.43(15) . . ?
O007 Dy01 N00I 159.31(15) . . ?
O007 Dy01 N00L 80.97(18) . . ?
O009 Dy01 O005 51.36(18) . . ?
O009 Dy01 O007 146.06(17) . . ?
O009 Dy01 O00B 146.67(17) . . ?
O009 Dy01 N00C 157.42(17) . . ?
O009 Dy01 N00I 25.80(19) . . ?
O009 Dy01 N00L 74.54(19) . . ?
O00A Dy01 O005 120.0(2) . . ?
O00A Dy01 O007 74.7(2) . . ?
O00A Dy01 O009 73.0(2) . . ?
O00A Dy01 O00B 100.6(2) . . ?
O00A Dy01 N00C 87.56(19) . . ?
O00A Dy01 N00I 97.3(2) . . ?
O00A Dy01 N00L 25.75(18) . . ?
O00B Dy01 O005 137.67(17) . . ?
O00B Dy01 O007 50.99(14) . . ?
O00B Dy01 N00C 25.56(14) . . ?
O00B Dy01 N00I 149.45(15) . . ?
O00B Dy01 N00L 86.1(2) . . ?
O00H Dy01 O005 122.7(2) . . ?
O00H Dy01 O007 89.8(2) . . ?
O00H Dy01 O009 78.3(2) . . ?
O00H Dy01 O00A 51.50(18) . . ?
O00H Dy01 O00B 72.9(2) . . ?
O00H Dy01 N00C 80.7(2) . . ?
O00H Dy01 N00I 100.1(2) . . ?
O00H Dy01 N00L 25.76(19) . . ?
N00I Dy01 N00C 174.42(15) . . ?
N00L Dy01 N00C 82.96(17) . . ?
N00L Dy01 N00I 100.2(2) . . ?
C00O O002 Dy01 145.7(4) . . ?
C019 O003 Dy01 146.8(4) . . ?
C01O O004 Dy01 146.9(4) . . ?
N00I O005 Dy01 95.4(4) . . ?
C00K N006 H006 116.2 . . ?
C00K N006 C00M 127.7(5) . . ?
C00M N006 H006 116.2 . . ?
N00C O007 Dy01 96.8(3) . . ?
C00T N008 H008 116.1 . . ?
C014 N008 H008 116.1 . . ?
C014 N008 C00T 127.8(5) . . ?
N00I O009 Dy01 97.2(4) . . ?
N00L O00A Dy01 96.6(4) . . ?
N00C O00B Dy01 97.5(3) . . ?
O007 N00C Dy01 57.7(3) . . ?
O007 N00C O00B 114.7(5) . . ?
O00B N00C Dy01 57.0(3) . . ?
O00J N00C Dy01 177.9(5) . . ?
O00J N00C O007 123.3(6) . . ?
O00J N00C O00B 122.0(6) . . ?
C00P N00D H00D 116.1 . . ?
C00Y N00D H00D 116.1 . . ?
C00Y N00D C00P 127.8(5) . . ?
C00Z O00E C01X 117.7(6) . . ?
C01Q O00F C025 116.7(7) . . ?
C00K C00G C00N 120.2(5) . . ?
C00K C00G C00O 120.5(4) . . ?
C00O C00G C00N 119.3(5) . . ?
N00L O00H Dy01 97.8(4) . . ?
O005 N00I Dy01 58.9(3) . . ?
O005 N00I O009 115.7(5) . . ?
O009 N00I Dy01 57.0(3) . . ?
O015 N00I Dy01 173.9(5) . . ?
O015 N00I O005 122.6(8) . . ?
O015 N00I O009 121.6(8) . . ?
N006 C00K C00G 124.9(5) . . ?
N006 C00K H00K 117.6 . . ?
C00G C00K H00K 117.6 . . ?
O00A N00L Dy01 57.7(3) . . ?
O00A N00L O00H 114.0(6) . . ?
O00H N00L Dy01 56.4(3) . . ?
O00R N00L Dy01 178.0(6) . . ?
O00R N00L O00A 122.7(7) . . ?
O00R N00L O00H 123.3(7) . . ?
C00S C00M N006 117.2(5) . . ?
C00S C00M C016 119.2(5) . . ?
C016 C00M N006 123.5(5) . . ?
C00V C00N C00G 119.5(5) . . ?
C00V C00N C018 117.6(5) . . ?
C018 C00N C00G 122.9(5) . . ?
O002 C00O C00G 121.2(5) . . ?
O002 C00O C01G 120.3(5) . . ?
C01G C00O C00G 118.5(5) . . ?
C012 C00P N00D 122.7(5) . . ?
C012 C00P C01P 119.1(6) . . ?
C01P C00P N00D 118.1(5) . . ?
C01N O00Q C026 116.7(8) . . ?
C00M C00S H00S 119.3 . . ?
C00M C00S C017 121.5(5) . . ?
C017 C00S H00S 119.3 . . ?
C01E C00T N008 118.0(6) . . ?
C01E C00T C01M 120.5(6) . . ?
C01M C00T N008 121.3(6) . . ?
C00Y C00U C00W 120.5(5) . . ?
C00Y C00U C01O 120.2(5) . . ?
C01O C00U C00W 119.4(5) . . ?
C00N C00V C01D 120.5(6) . . ?
C00N C00V C01F 119.4(5) . . ?
C01D C00V C01F 120.2(6) . . ?
C013 C00W C00U 119.1(5) . . ?
C013 C00W C01R 116.9(5) . . ?
C01R C00W C00U 124.0(6) . . ?
C019 C00X H00X 119.6 . . ?
C01J C00X H00X 119.6 . . ?
C01J C00X C019 120.9(6) . . ?
N00D C00Y C00U 126.2(5) . . ?
N00D C00Y H00Y 116.9 . . ?
C00U C00Y H00Y 116.9 . . ?
O00E C00Z C017 124.7(6) . . ?
O00E C00Z C01A 116.2(6) . . ?
C017 C00Z C01A 119.1(6) . . ?
C014 C010 C011 120.8(6) . . ?
C014 C010 C019 119.2(5) . . ?
C019 C010 C011 120.0(5) . . ?
C01I C011 C010 119.4(6) . . ?
C01K C011 C010 124.4(7) . . ?
C01K C011 C01I 116.2(7) . . ?
C00P C012 H012 119.9 . . ?
C00P C012 C01S 120.2(6) . . ?
C01S C012 H012 119.9 . . ?
C00W C013 C01U 118.9(5) . . ?
C01C C013 C00W 119.7(6) . . ?
C01C C013 C01U 121.4(6) . . ?
N008 C014 C010 124.6(6) . . ?
N008 C014 H014 117.7 . . ?
C010 C014 H014 117.7 . . ?
C00M C016 H016 120.3 . . ?
C01A C016 C00M 119.3(5) . . ?
C01A C016 H016 120.3 . . ?
C00S C017 H017 120.4 . . ?
C00Z C017 C00S 119.2(5) . . ?
C00Z C017 H017 120.4 . . ?
C00N C018 H018 119.5 . . ?
C01T C018 C00N 121.1(6) . . ?
C01T C018 H018 119.5 . . ?
O003 C019 C00X 120.0(5) . . ?
O003 C019 C010 121.5(5) . . ?
C00X C019 C010 118.5(5) . . ?
C00Z C01A H01A 119.2 . . ?
C016 C01A C00Z 121.6(6) . . ?
C016 C01A H01A 119.2 . . ?
C01P C01B H01B 120.0 . . ?
C01P C01B C01Q 120.0(6) . . ?
C01Q C01B H01B 120.0 . . ?
C013 C01C H01C 119.1 . . ?
C01Y C01C C013 121.7(7) . . ?
C01Y C01C H01C 119.1 . . ?
C00V C01D H01D 119.8 . . ?
C01L C01D C00V 120.3(6) . . ?
C01L C01D H01D 119.8 . . ?
C00T C01E H01E 119.7 . . ?
C00T C01E C01H 120.5(7) . . ?
C01H C01E H01E 119.7 . . ?
C00V C01F H01F 119.2 . . ?
C01G C01F C00V 121.7(6) . . ?
C01G C01F H01F 119.2 . . ?
C00O C01G H01G 119.2 . . ?
C01F C01G C00O 121.7(6) . . ?
C01F C01G H01G 119.2 . . ?
C01E C01H H01H 120.3 . . ?
C01N C01H C01E 119.3(8) . . ?
C01N C01H H01H 120.3 . . ?
C01J C01I C011 118.6(6) . . ?
C020 C01I C011 119.9(8) . . ?
C020 C01I C01J 121.5(8) . . ?
C00X C01J C01I 122.5(6) . . ?
C00X C01J H01J 118.8 . . ?
C01I C01J H01J 118.8 . . ?
C011 C01K H01K 119.0 . . ?
C021 C01K C011 122.0(9) . . ?
C021 C01K H01K 119.0 . . ?
C01D C01L H01L 120.2 . . ?
C01D C01L C01T 119.6(5) . . ?
C01T C01L H01L 120.2 . . ?
C00T C01M H01M 120.7 . . ?
C01Z C01M C00T 118.6(8) . . ?
C01Z C01M H01M 120.7 . . ?
O00Q C01N C01Z 114.8(8) . . ?
C01H C01N O00Q 124.6(9) . . ?
C01H C01N C01Z 120.6(7) . . ?
O004 C01O C00U 120.7(5) . . ?
O004 C01O C01V 120.4(5) . . ?
C01V C01O C00U 118.9(5) . . ?
C00P C01P H01P 119.5 . . ?
C01B C01P C00P 121.1(6) . . ?
C01B C01P H01P 119.5 . . ?
O00F C01Q C01B 126.2(7) . . ?
O00F C01Q C01S 114.6(7) . . ?
C01B C01Q C01S 119.2(6) . . ?
C00W C01R H01R 119.3 . . ?
C01W C01R C00W 121.3(7) . . ?
C01W C01R H01R 119.3 . . ?
C012 C01S C01Q 120.3(6) . . ?
C012 C01S H01S 119.9 . . ?
C01Q C01S H01S 119.9 . . ?
C018 C01T C01L 120.9(6) . . ?
C018 C01T H01T 119.6 . . ?
C01L C01T H01T 119.6 . . ?
C013 C01U H01U 118.9 . . ?
C01V C01U C013 122.2(6) . . ?
C01V C01U H01U 118.9 . . ?
C01O C01V H01V 119.4 . . ?
C01U C01V C01O 121.2(6) . . ?
C01U C01V H01V 119.4 . . ?
C01R C01W H01W 119.4 . . ?
C01R C01W C01Y 121.3(7) . . ?
C01Y C01W H01W 119.4 . . ?
O00E C01X H01I 109.5 . . ?
O00E C01X H01N 109.5 . . ?
O00E C01X H01O 109.5 . . ?
H01I C01X H01N 109.5 . . ?
H01I C01X H01O 109.5 . . ?
H01N C01X H01O 109.5 . . ?
C01C C01Y C01W 119.1(6) . . ?
C01C C01Y H01Y 120.5 . . ?
C01W C01Y H01Y 120.5 . . ?
C01M C01Z C01N 120.5(7) . . ?
C01M C01Z H01Z 119.8 . . ?
C01N C01Z H01Z 119.8 . . ?
C01I C020 H020 118.9 . . ?
C024 C020 C01I 122.2(9) . . ?
C024 C020 H020 118.9 . . ?
C01K C021 H021 119.8 . . ?
C01K C021 C024 120.4(9) . . ?
C024 C021 H021 119.8 . . ?
N023 C022 C027 176.6(17) . . ?
C020 C024 C021 119.3(8) . . ?
C020 C024 H024 120.3 . . ?
C021 C024 H024 120.3 . . ?
O00F C025 H02A 109.5 . . ?
O00F C025 H02B 109.5 . . ?
O00F C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
O00Q C026 H02D 109.5 . . ?
O00Q C026 H02E 109.5 . . ?
O00Q C026 H02F 109.5 . . ?
H02D C026 H02E 109.5 . . ?
H02D C026 H02F 109.5 . . ?
H02E C026 H02F 109.5 . . ?
C022 C027 H02G 109.5 . . ?
C022 C027 H02H 109.5 . . ?
C022 C027 H02I 109.5 . . ?
H02G C027 H02H 109.5 . . ?
H02G C027 H02I 109.5 . . ?
H02H C027 H02I 109.5 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.842
_oxdiff_exptl_absorpt_empirical_full_min 0.502
