# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_zs-3
_database_code_depnum_ccdc_archive 'CCDC 1992092'
loop_
_audit_author_name
_audit_author_address
'sheng zhang'
;Baoji University of Arts and Sciences
China
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H47 Dy N4 O8, C4 H8 O2'
_chemical_formula_sum            'C53 H55 Dy N4 O10'
_chemical_formula_weight         1070.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         DyCNO
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7403(2)
_cell_length_b                   10.2716(2)
_cell_length_c                   28.7185(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.0790(10)
_cell_angle_gamma                90
_cell_volume                     4918.75(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11333
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3990
_cell_measurement_theta_min      3.1420
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    8.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27683
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         2.947
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  15.00   1.00    0.20    --  -48.45  73.00-164.00   83
  2  ω   -110.00 -27.00   1.00    0.20    --  -48.45 -73.00  65.00   83
  3  ω     50.00  75.00   1.00    0.20    --   48.45  73.00-164.00   25
  4  ω    -23.00  39.00   1.00    0.20    --   48.45 -73.00  65.00   62
  5  ω   -120.00 -71.00   1.00    0.20    --  -48.45-125.00 120.00   49
  6  ω    -64.00 -19.00   1.00    1.40    --  -86.25  73.00-164.00   45
  7  ω   -109.00 -15.00   1.00    1.40    --  -86.25  77.00  30.00   94
  8  ω     34.00 127.00   1.00    1.40    --  106.49 -73.00  65.00   93
  9  ω     89.00 131.00   1.00    1.40    --  106.49  73.00-164.00   42
 10  ω     91.00 178.00   1.00    1.40    --  106.49  77.00 120.00   87
 11  ω     92.00 176.00   1.00    1.40    --  106.49  57.00-180.00   84
 12  ω     96.00 177.00   1.00    1.40    --  106.49  38.00 120.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0755773000
_diffrn_orient_matrix_UB_12      -0.0783915000
_diffrn_orient_matrix_UB_13      -0.0167488000
_diffrn_orient_matrix_UB_21      -0.0152916000
_diffrn_orient_matrix_UB_22      0.0919614000
_diffrn_orient_matrix_UB_23      -0.0422539000
_diffrn_orient_matrix_UB_31      0.0508839000
_diffrn_orient_matrix_UB_32      -0.0888032000
_diffrn_orient_matrix_UB_33      -0.0289083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7034
_reflns_number_total             8651
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (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         0.443
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8651
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.062
_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)+(0.0342P)²+5.0134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H48A,H48B,H48C} of C48, All C(H,H) groups
 At 1.5 times of:
  {H47A,H47B,H47C} of C47, {H49A,H49B,H49C} of C49, {H6A,H6B,H6C} of C6
2. Uiso/Uaniso restraints and constraints
O8 \\sim C49: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
O9 \\sim O10 \\sim C50 \\sim C51 \\sim C52 \\sim C53: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B), C20(H20A,H20B), C23(H23A,
 H23B), C24(H24A,H24B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C17(H17), C18(H18), C21(H21), C25(H25), C26(H26), C27(H27),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_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
Dy1 Dy 0.31962(2) 0.33688(2) 0.60509(2) 0.04104(8) Uani 1 1 d . . . . .
O1 O 0.26370(16) 0.2480(3) 0.66599(10) 0.0483(7) Uani 1 1 d . . . . .
O2 O 0.37806(16) 0.1343(3) 0.60864(9) 0.0470(6) Uani 1 1 d . . . . .
O3 O 0.31851(16) 0.4842(3) 0.54577(10) 0.0510(7) Uani 1 1 d . . . . .
O4 O 0.26578(17) 0.2169(3) 0.54105(11) 0.0552(7) Uani 1 1 d . . . . .
O5 O 0.1414(2) -0.0925(3) 0.67040(13) 0.0725(9) Uani 1 1 d . . . . .
O6 O 0.6236(2) -0.3157(4) 0.65122(14) 0.0820(11) Uani 1 1 d . . . . .
O7 O 0.1693(3) 0.4915(5) 0.42649(15) 0.1061(14) Uani 1 1 d . . . . .
O8 O 0.1313(3) 0.0272(7) 0.33966(17) 0.155(3) Uani 1 1 d . U . . .
N1 N 0.4276(2) 0.3599(3) 0.67772(11) 0.0457(8) Uani 1 1 d . . . . .
N2 N 0.3108(2) 0.5695(3) 0.64512(12) 0.0471(8) Uani 1 1 d . . . . .
N3 N 0.17865(19) 0.4250(3) 0.60103(12) 0.0489(8) Uani 1 1 d . . . . .
N4 N 0.46680(19) 0.3530(3) 0.58629(12) 0.0480(8) Uani 1 1 d . . . . .
C1 C 0.2941(2) -0.0678(4) 0.72385(14) 0.0482(10) Uani 1 1 d . . . . .
H1 H 0.2685 -0.1478 0.7251 0.058 Uiso 1 1 calc R . . . .
C2 C 0.2575(2) 0.0310(4) 0.69546(14) 0.0437(9) Uani 1 1 d . . . . .
C3 C 0.3943(2) 0.0495(4) 0.57887(14) 0.0413(9) Uani 1 1 d . . . . .
C4 C 0.2942(2) 0.1535(4) 0.69250(14) 0.0454(9) Uani 1 1 d . . . . .
C5 C 0.4555(2) -0.0482(4) 0.59528(13) 0.0414(9) Uani 1 1 d . . . . .
C6 C 0.4045(3) -0.1568(4) 0.77997(16) 0.0584(11) Uani 1 1 d . . . . .
H6A H 0.3651 -0.2213 0.7857 0.088 Uiso 1 1 calc GR . . . .
H6B H 0.4264 -0.1203 0.8091 0.088 Uiso 1 1 calc GR . . . .
H6C H 0.4468 -0.1964 0.7644 0.088 Uiso 1 1 calc GR . . . .
C7 C 0.1637(2) 0.5359(4) 0.62406(15) 0.0492(10) Uani 1 1 d . . . . .
C8 C 0.2507(3) 0.1004(4) 0.46991(15) 0.0520(10) Uani 1 1 d . . . . .
C9 C 0.2714(2) 0.5847(4) 0.53769(16) 0.0493(10) Uani 1 1 d . . . . .
C10 C 0.3682(2) 0.1740(4) 0.72072(14) 0.0485(10) Uani 1 1 d . . . . .
C11 C 0.2284(3) 0.5864(4) 0.65899(16) 0.0534(11) Uani 1 1 d . . . . .
H11A H 0.2191 0.6784 0.6640 0.064 Uiso 1 1 calc R . . . .
H11B H 0.2243 0.5422 0.6885 0.064 Uiso 1 1 calc R . . . .
C12 C 0.4027(3) 0.3076(4) 0.72267(15) 0.0541(11) Uani 1 1 d . . . . .
H12A H 0.4490 0.3080 0.7455 0.065 Uiso 1 1 calc R . . . .
H12B H 0.3633 0.3663 0.7339 0.065 Uiso 1 1 calc R . . . .
C13 C 0.2171(3) 0.5960(5) 0.49728(17) 0.0569(11) Uani 1 1 d . . . . .
C14 C 0.2815(3) 0.0200(5) 0.43714(17) 0.0699(14) Uani 1 1 d . . . . .
H14 H 0.3309 -0.0203 0.4444 0.084 Uiso 1 1 calc R . . . .
C15 C 0.3658(3) -0.0503(4) 0.74952(14) 0.0503(10) Uani 1 1 d . . . . .
C16 C 0.5235(2) 0.3132(4) 0.61829(15) 0.0478(10) Uani 1 1 d . . . . .
C17 C 0.1803(3) 0.0067(5) 0.66923(16) 0.0573(11) Uani 1 1 d . . . . .
H17 H 0.1591 0.0732 0.6499 0.069 Uiso 1 1 calc R . . . .
C18 C 0.4016(3) 0.0727(4) 0.74756(14) 0.0502(10) Uani 1 1 d . . . . .
H18 H 0.4501 0.0869 0.7652 0.060 Uiso 1 1 calc R . . . .
C19 C 0.5016(2) 0.2918(5) 0.66705(15) 0.0523(10) Uani 1 1 d . . . . .
H19A H 0.4948 0.1992 0.6720 0.063 Uiso 1 1 calc R . . . .
H19B H 0.5456 0.3211 0.6888 0.063 Uiso 1 1 calc R . . . .
C20 C 0.3305(3) 0.6774(4) 0.61271(16) 0.0596(12) Uani 1 1 d . . . . .
H20A H 0.3307 0.7593 0.6295 0.072 Uiso 1 1 calc R . . . .
H20B H 0.3841 0.6634 0.6033 0.072 Uiso 1 1 calc R . . . .
C21 C 0.4852(3) 0.3672(4) 0.54229(17) 0.0565(11) Uani 1 1 d . . . . .
H21 H 0.4456 0.3960 0.5199 0.068 Uiso 1 1 calc R . . . .
C22 C 0.5697(3) -0.2299(4) 0.63030(17) 0.0566(11) Uani 1 1 d . . . . .
C23 C 0.4445(3) 0.5006(4) 0.68255(16) 0.0528(10) Uani 1 1 d . . . . .
H23A H 0.4698 0.5306 0.6554 0.063 Uiso 1 1 calc R . . . .
H23B H 0.4818 0.5149 0.7099 0.063 Uiso 1 1 calc R . . . .
C24 C 0.3691(3) 0.5791(4) 0.68724(16) 0.0553(11) Uani 1 1 d . . . . .
H24A H 0.3436 0.5485 0.7143 0.066 Uiso 1 1 calc R . . . .
H24B H 0.3835 0.6697 0.6925 0.066 Uiso 1 1 calc R . . . .
C25 C 0.6012(3) 0.2867(5) 0.60692(19) 0.0616(12) Uani 1 1 d . . . . .
H25 H 0.6404 0.2600 0.6299 0.074 Uiso 1 1 calc R . . . .
C26 C 0.6192(3) 0.3002(5) 0.5613(2) 0.0667(14) Uani 1 1 d . . . . .
H26 H 0.6705 0.2820 0.5530 0.080 Uiso 1 1 calc R . . . .
C27 C 0.4703(2) -0.0700(4) 0.64307(14) 0.0493(10) Uani 1 1 d . . . . .
H27 H 0.4417 -0.0229 0.6637 0.059 Uiso 1 1 calc R . . . .
C28 C 0.2737(3) 0.6877(4) 0.57016(17) 0.0563(11) Uani 1 1 d . . . . .
C29 C 0.2929(2) 0.1241(4) 0.51743(15) 0.0487(10) Uani 1 1 d . . . . .
C30 C 0.5562(3) -0.2103(5) 0.58291(17) 0.0601(12) Uani 1 1 d . . . . .
H30 H 0.5854 -0.2572 0.5625 0.072 Uiso 1 1 calc R . . . .
C31 C 0.1650(3) 0.7038(6) 0.4919(2) 0.0709(15) Uani 1 1 d . . . . .
H31 H 0.1298 0.7099 0.4650 0.085 Uiso 1 1 calc R . . . .
C32 C 0.3565(3) 0.0444(4) 0.53345(15) 0.0503(10) Uani 1 1 d . . . . .
H32 H 0.3750 -0.0158 0.5128 0.060 Uiso 1 1 calc R . . . .
C33 C 0.4996(3) -0.1211(4) 0.56561(15) 0.0509(10) Uani 1 1 d . . . . .
H33 H 0.4907 -0.1094 0.5335 0.061 Uiso 1 1 calc R . . . .
C34 C 0.1189(3) 0.3737(5) 0.57349(19) 0.0626(12) Uani 1 1 d . . . . .
H34 H 0.1285 0.2971 0.5577 0.075 Uiso 1 1 calc R . . . .
C35 C 0.2210(4) 0.7908(5) 0.5633(2) 0.0755(16) Uani 1 1 d . . . . .
H35 H 0.2235 0.8573 0.5853 0.091 Uiso 1 1 calc R . . . .
C36 C 0.5604(3) 0.3410(5) 0.52847(18) 0.0634(12) Uani 1 1 d . . . . .
H36 H 0.5709 0.3509 0.4974 0.076 Uiso 1 1 calc R . . . .
C37 C 0.2132(3) 0.4945(6) 0.4631(2) 0.0760(15) Uani 1 1 d . . . . .
H37 H 0.2473 0.4239 0.4692 0.091 Uiso 1 1 calc R . . . .
C38 C 0.1645(3) 0.7998(6) 0.5250(3) 0.0814(18) Uani 1 1 d . . . . .
C39 C 0.5260(3) -0.1589(5) 0.66046(16) 0.0566(11) Uani 1 1 d . . . . .
H39 H 0.5346 -0.1719 0.6926 0.068 Uiso 1 1 calc R . . . .
C40 C 0.1785(3) 0.1604(5) 0.45688(17) 0.0671(13) Uani 1 1 d . . . . .
H40 H 0.1574 0.2175 0.4777 0.081 Uiso 1 1 calc R . . . .
C41 C 0.0897(3) 0.5962(5) 0.6189(2) 0.0717(14) Uani 1 1 d . . . . .
H41 H 0.0813 0.6740 0.6343 0.086 Uiso 1 1 calc R . . . .
C42 C 0.2405(4) -0.0016(6) 0.39397(19) 0.0876(19) Uani 1 1 d . . . . .
H42 H 0.2622 -0.0562 0.3725 0.105 Uiso 1 1 calc R . . . .
C43 C 0.0437(3) 0.4277(6) 0.5671(2) 0.0782(16) Uani 1 1 d . . . . .
H43 H 0.0038 0.3893 0.5471 0.094 Uiso 1 1 calc R . . . .
C44 C 0.0290(3) 0.5400(6) 0.5910(2) 0.0874(18) Uani 1 1 d . . . . .
H44 H -0.0218 0.5773 0.5882 0.105 Uiso 1 1 calc R . . . .
C45 C 0.1678(4) 0.0573(7) 0.38260(19) 0.0884(19) Uani 1 1 d . . . . .
C46 C 0.1364(3) 0.1390(6) 0.4142(2) 0.0836(17) Uani 1 1 d . . . . .
H46 H 0.0872 0.1796 0.4067 0.100 Uiso 1 1 calc R . . . .
C47 C 0.6763(4) -0.3778(6) 0.6228(3) 0.101(2) Uani 1 1 d . . . . .
H47A H 0.6460 -0.4227 0.5978 0.152 Uiso 1 1 calc GR . . . .
H47B H 0.7089 -0.4391 0.6412 0.152 Uiso 1 1 calc GR . . . .
H47C H 0.7101 -0.3140 0.6100 0.152 Uiso 1 1 calc GR . . . .
C48 C 0.1025(5) 0.9079(7) 0.5211(3) 0.133(3) Uani 1 1 d . . . . .
H48A H 0.0885 0.9278 0.4887 0.159 Uiso 1 1 calc GR . . . .
H48B H 0.1243 0.9841 0.5369 0.159 Uiso 1 1 calc GR . . . .
H48C H 0.0555 0.8802 0.5352 0.159 Uiso 1 1 calc GR . . . .
C49 C 0.0541(6) 0.0753(12) 0.3284(3) 0.184(4) Uani 1 1 d . U . . .
H49A H 0.0343 0.0450 0.2979 0.275 Uiso 1 1 calc GR . . . .
H49B H 0.0553 0.1687 0.3286 0.275 Uiso 1 1 calc GR . . . .
H49C H 0.0194 0.0452 0.3510 0.275 Uiso 1 1 calc GR . . . .
O9 O 0.6102(5) -0.0302(12) 0.7679(3) 0.241(3) Uani 1 1 d . U . . .
O10 O 0.7482(6) -0.1635(12) 0.8012(4) 0.245(3) Uani 1 1 d . U . . .
C50 C 0.6872(9) -0.0184(19) 0.7469(5) 0.245(3) Uani 1 1 d . U . . .
H50A H 0.6772 -0.0016 0.7137 0.294 Uiso 1 1 calc R . . . .
H50B H 0.7174 0.0543 0.7610 0.294 Uiso 1 1 calc R . . . .
C51 C 0.7329(9) -0.1353(18) 0.7541(5) 0.246(3) Uani 1 1 d . U . . .
H51A H 0.7038 -0.2070 0.7386 0.295 Uiso 1 1 calc R . . . .
H51B H 0.7834 -0.1258 0.7402 0.295 Uiso 1 1 calc R . . . .
C52 C 0.6734(9) -0.1747(18) 0.8224(5) 0.243(3) Uani 1 1 d . U . . .
H52A H 0.6435 -0.2485 0.8090 0.291 Uiso 1 1 calc R . . . .
H52B H 0.6844 -0.1901 0.8557 0.291 Uiso 1 1 calc R . . . .
C53 C 0.6260(8) -0.0584(18) 0.8152(5) 0.239(3) Uani 1 1 d . U . . .
H53A H 0.5758 -0.0695 0.8291 0.286 Uiso 1 1 calc R . . . .
H53B H 0.6544 0.0141 0.8306 0.286 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 O1 2.249(3) . ?
Dy1 O2 2.298(3) . ?
Dy1 O3 2.277(3) . ?
Dy1 O4 2.328(3) . ?
Dy1 N1 2.647(3) . ?
Dy1 N2 2.662(3) . ?
Dy1 N3 2.521(3) . ?
Dy1 N4 2.574(3) . ?
O1 C4 1.309(5) . ?
O2 C3 1.267(4) . ?
O3 C9 1.308(5) . ?
O4 C29 1.276(5) . ?
O5 C17 1.212(5) . ?
O6 C22 1.363(5) . ?
O6 C47 1.407(7) . ?
O7 C37 1.229(6) . ?
O8 C45 1.363(6) . ?
O8 C49 1.395(9) . ?
N1 C12 1.492(5) . ?
N1 C19 1.478(5) . ?
N1 C23 1.476(5) . ?
N2 C11 1.480(5) . ?
N2 C20 1.502(5) . ?
N2 C24 1.488(6) . ?
N3 C7 1.352(5) . ?
N3 C34 1.328(6) . ?
N4 C16 1.326(5) . ?
N4 C21 1.335(5) . ?
C1 C2 1.407(6) . ?
C1 C15 1.364(6) . ?
C2 C4 1.405(6) . ?
C2 C17 1.459(6) . ?
C3 C5 1.481(5) . ?
C3 C32 1.399(6) . ?
C4 C10 1.435(6) . ?
C5 C27 1.391(6) . ?
C5 C33 1.395(5) . ?
C6 C15 1.510(6) . ?
C7 C11 1.501(6) . ?
C7 C41 1.382(6) . ?
C8 C14 1.386(6) . ?
C8 C29 1.500(6) . ?
C8 C40 1.378(6) . ?
C9 C13 1.414(6) . ?
C9 C28 1.408(6) . ?
C10 C12 1.487(6) . ?
C10 C18 1.383(6) . ?
C13 C31 1.410(7) . ?
C13 C37 1.429(8) . ?
C14 C42 1.381(7) . ?
C15 C18 1.401(6) . ?
C16 C19 1.495(6) . ?
C16 C25 1.395(6) . ?
C20 C28 1.484(7) . ?
C21 C36 1.379(6) . ?
C22 C30 1.375(7) . ?
C22 C39 1.389(6) . ?
C23 C24 1.515(6) . ?
C25 C26 1.378(7) . ?
C26 C36 1.367(7) . ?
C27 C39 1.367(6) . ?
C28 C35 1.381(7) . ?
C29 C32 1.389(6) . ?
C30 C33 1.378(6) . ?
C31 C38 1.370(9) . ?
C34 C43 1.372(7) . ?
C35 C38 1.389(9) . ?
C38 C48 1.517(8) . ?
C40 C46 1.378(7) . ?
C41 C44 1.364(8) . ?
C42 C45 1.373(8) . ?
C43 C44 1.376(8) . ?
C45 C46 1.373(8) . ?
O9 C50 1.476(16) . ?
O9 C53 1.390(14) . ?
O10 C51 1.387(16) . ?
O10 C52 1.444(16) . ?
C50 C51 1.429(19) . ?
C52 C53 1.439(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 78.61(10) . . ?
O1 Dy1 O3 151.05(10) . . ?
O1 Dy1 O4 103.92(11) . . ?
O1 Dy1 N1 74.10(10) . . ?
O1 Dy1 N2 89.20(10) . . ?
O1 Dy1 N3 74.30(10) . . ?
O1 Dy1 N4 131.40(10) . . ?
O2 Dy1 O4 71.89(10) . . ?
O2 Dy1 N1 77.74(10) . . ?
O2 Dy1 N2 146.47(10) . . ?
O2 Dy1 N3 136.09(11) . . ?
O2 Dy1 N4 69.88(10) . . ?
O3 Dy1 O2 127.60(10) . . ?
O3 Dy1 O4 77.52(11) . . ?
O3 Dy1 N1 119.33(10) . . ?
O3 Dy1 N2 74.31(10) . . ?
O3 Dy1 N3 77.36(10) . . ?
O3 Dy1 N4 75.22(10) . . ?
O4 Dy1 N1 149.24(10) . . ?
O4 Dy1 N2 141.65(11) . . ?
O4 Dy1 N3 81.85(11) . . ?
O4 Dy1 N4 100.32(11) . . ?
N1 Dy1 N2 68.87(11) . . ?
N3 Dy1 N1 125.15(11) . . ?
N3 Dy1 N2 67.06(11) . . ?
N3 Dy1 N4 151.27(11) . . ?
N4 Dy1 N1 63.88(11) . . ?
N4 Dy1 N2 97.09(11) . . ?
C4 O1 Dy1 125.9(2) . . ?
C3 O2 Dy1 135.1(2) . . ?
C9 O3 Dy1 128.5(2) . . ?
C29 O4 Dy1 133.2(3) . . ?
C22 O6 C47 117.6(4) . . ?
C45 O8 C49 117.5(6) . . ?
C12 N1 Dy1 115.2(2) . . ?
C19 N1 Dy1 108.7(2) . . ?
C19 N1 C12 108.2(3) . . ?
C23 N1 Dy1 105.8(2) . . ?
C23 N1 C12 109.7(3) . . ?
C23 N1 C19 109.0(3) . . ?
C11 N2 Dy1 108.1(2) . . ?
C11 N2 C20 109.9(3) . . ?
C11 N2 C24 109.5(3) . . ?
C20 N2 Dy1 111.8(2) . . ?
C24 N2 Dy1 110.7(2) . . ?
C24 N2 C20 106.9(3) . . ?
C7 N3 Dy1 119.5(3) . . ?
C34 N3 Dy1 122.5(3) . . ?
C34 N3 C7 117.6(4) . . ?
C16 N4 Dy1 118.3(3) . . ?
C16 N4 C21 118.6(3) . . ?
C21 N4 Dy1 120.8(3) . . ?
C15 C1 C2 122.4(4) . . ?
C1 C2 C17 119.8(4) . . ?
C4 C2 C1 120.7(4) . . ?
C4 C2 C17 119.5(4) . . ?
O2 C3 C5 115.8(3) . . ?
O2 C3 C32 123.3(4) . . ?
C32 C3 C5 121.0(3) . . ?
O1 C4 C2 123.3(4) . . ?
O1 C4 C10 119.5(4) . . ?
C2 C4 C10 117.2(4) . . ?
C27 C5 C3 118.8(3) . . ?
C27 C5 C33 117.3(4) . . ?
C33 C5 C3 124.0(4) . . ?
N3 C7 C11 117.7(4) . . ?
N3 C7 C41 121.9(4) . . ?
C41 C7 C11 120.2(4) . . ?
C14 C8 C29 122.8(4) . . ?
C40 C8 C14 116.9(4) . . ?
C40 C8 C29 120.3(4) . . ?
O3 C9 C13 123.0(4) . . ?
O3 C9 C28 119.7(4) . . ?
C28 C9 C13 117.4(4) . . ?
C4 C10 C12 118.0(4) . . ?
C18 C10 C4 119.3(4) . . ?
C18 C10 C12 122.5(4) . . ?
N2 C11 C7 114.4(3) . . ?
C10 C12 N1 115.9(3) . . ?
C9 C13 C37 119.4(4) . . ?
C31 C13 C9 120.1(5) . . ?
C31 C13 C37 120.5(5) . . ?
C42 C14 C8 121.3(5) . . ?
C1 C15 C6 122.0(4) . . ?
C1 C15 C18 117.1(4) . . ?
C18 C15 C6 120.9(4) . . ?
N4 C16 C19 118.3(3) . . ?
N4 C16 C25 121.5(4) . . ?
C25 C16 C19 120.1(4) . . ?
O5 C17 C2 125.7(5) . . ?
C10 C18 C15 123.3(4) . . ?
N1 C19 C16 113.8(4) . . ?
C28 C20 N2 113.8(4) . . ?
N4 C21 C36 123.0(5) . . ?
O6 C22 C30 125.1(4) . . ?
O6 C22 C39 115.5(4) . . ?
C30 C22 C39 119.4(4) . . ?
N1 C23 C24 112.1(3) . . ?
N2 C24 C23 112.6(3) . . ?
C26 C25 C16 119.4(5) . . ?
C36 C26 C25 118.8(4) . . ?
C39 C27 C5 121.6(4) . . ?
C9 C28 C20 118.0(4) . . ?
C35 C28 C9 120.1(5) . . ?
C35 C28 C20 121.8(5) . . ?
O4 C29 C8 116.4(4) . . ?
O4 C29 C32 124.2(4) . . ?
C32 C29 C8 119.4(4) . . ?
C22 C30 C33 120.1(4) . . ?
C38 C31 C13 122.1(5) . . ?
C29 C32 C3 123.9(4) . . ?
C30 C33 C5 121.4(4) . . ?
N3 C34 C43 123.6(5) . . ?
C28 C35 C38 123.1(6) . . ?
C26 C36 C21 118.8(5) . . ?
O7 C37 C13 126.4(5) . . ?
C31 C38 C35 117.1(5) . . ?
C31 C38 C48 121.4(7) . . ?
C35 C38 C48 121.4(7) . . ?
C27 C39 C22 120.2(4) . . ?
C46 C40 C8 122.5(5) . . ?
C44 C41 C7 119.2(5) . . ?
C45 C42 C14 120.2(5) . . ?
C34 C43 C44 118.4(5) . . ?
C41 C44 C43 119.4(5) . . ?
O8 C45 C42 115.6(5) . . ?
O8 C45 C46 124.7(5) . . ?
C42 C45 C46 119.7(5) . . ?
C45 C46 C40 119.3(5) . . ?
C53 O9 C50 108.5(10) . . ?
C51 O10 C52 109.7(11) . . ?
C51 C50 O9 110.4(16) . . ?
O10 C51 C50 111.4(14) . . ?
C53 C52 O10 111.2(15) . . ?
O9 C53 C52 111.7(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.586
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# 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_zs1
_database_code_depnum_ccdc_archive 'CCDC 1992095'
loop_
_audit_author_name
_audit_author_address
'sheng zhang'
;Baoji University of Arts and Sciences
China
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H47 Dy N4 O8'
_chemical_formula_sum            'C49 H47 Dy N4 O8'
_chemical_formula_weight         982.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         DyCNO
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.8697(5)
_cell_length_b                   10.4652(2)
_cell_length_c                   32.2150(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.130(2)
_cell_angle_gamma                90
_cell_volume                     9727.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5930
_cell_measurement_theta_min      2.9680
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    8.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            25906
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.030
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  20.00   1.00    0.35    --  -48.45  94.00 -49.00   99
  2  ω    -14.00  12.00   1.00    0.35    --   48.45 -94.00-160.00   26
  3  ω     51.00  77.00   1.00    0.35    --   48.45 -94.00-160.00   26
  4  ω    -83.00 -15.00   1.00    1.70    --  -86.25  94.00 -49.00   68
  5  ω   -144.00-119.00   1.00    1.70    --  -86.25 -94.00-160.00   25
  6  ω     65.00 108.00   1.00    1.70    --  106.49 -94.00-160.00   43
  7  ω   -119.00 -70.00   1.00    0.35    --  -48.45-125.00   0.00   49
  8  ω    -63.00  12.00   1.00    0.35    --  -48.45  57.00-150.00   75
  9  ω    -99.00 -13.00   1.00    1.70    --  -86.25  19.00 -30.00   86
 10  ω     34.00 120.00   1.00    1.70    --  106.49 -57.00-180.00   86
 11  ω     84.00 178.00   1.00    1.70    --  106.49  77.00 -60.00   94
 12  ω     95.00 178.00   1.00    1.70    --  106.49  19.00  60.00   83
 13  ω    116.00 141.00   1.00    1.70    --  106.49  94.00 -49.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0323163000
_diffrn_orient_matrix_UB_12      -0.0359696000
_diffrn_orient_matrix_UB_13      0.0226854000
_diffrn_orient_matrix_UB_21      -0.0083284000
_diffrn_orient_matrix_UB_22      -0.1320200000
_diffrn_orient_matrix_UB_23      -0.0232976000
_diffrn_orient_matrix_UB_31      0.0416755000
_diffrn_orient_matrix_UB_32      -0.0540698000
_diffrn_orient_matrix_UB_33      0.0416466000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7215
_reflns_number_total             8564
_reflns_odcompleteness_completeness 98.71
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (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         0.435
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+15.4329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C21(H21A,H21B), C24(H24A,H24B), C26(H26A,H26B),
 C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C10(H10), C11(H11), C14(H14), C20(H20), C23(H23), C25(H25),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C)
;
_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
Dy1 Dy 0.61219(2) 0.34015(2) 0.64139(2) 0.04226(9) Uani 1 1 d . . . . .
O1 O 0.67318(9) 0.2522(3) 0.69913(9) 0.0471(6) Uani 1 1 d . . . . .
O2 O 0.61352(10) 0.1399(3) 0.61145(10) 0.0515(7) Uani 1 1 d . . . . .
O3 O 0.54986(10) 0.2237(3) 0.64103(11) 0.0581(8) Uani 1 1 d . . . . .
O4 O 0.55342(9) 0.4849(3) 0.61477(9) 0.0528(7) Uani 1 1 d . . . . .
O5 O 0.67559(13) -0.0837(4) 0.76293(12) 0.0727(9) Uani 1 1 d . . . . .
O6 O 0.64552(14) -0.3148(4) 0.50250(14) 0.0812(11) Uani 1 1 d . . . . .
O7 O 0.43921(14) 0.5060(5) 0.63978(16) 0.0972(13) Uani 1 1 d . . . . .
O8 O 0.35329(14) 0.0374(5) 0.62171(18) 0.1064(16) Uani 1 1 d . . . . .
N1 N 0.61135(11) 0.4314(3) 0.71381(11) 0.0459(7) Uani 1 1 d . . . . .
N2 N 0.65263(11) 0.5686(3) 0.66338(10) 0.0450(7) Uani 1 1 d . . . . .
N3 N 0.68238(11) 0.3585(3) 0.61779(11) 0.0460(8) Uani 1 1 d . . . . .
N4 N 0.59063(12) 0.3559(4) 0.55527(11) 0.0510(8) Uani 1 1 d . . . . .
C1 C 0.66686(14) 0.5906(4) 0.71242(13) 0.0495(10) Uani 1 1 d . . . . .
H1A H 0.6715 0.6816 0.7184 0.059 Uiso 1 1 calc R . . . .
H1B H 0.6964 0.5488 0.7294 0.059 Uiso 1 1 calc R . . . .
C2 C 0.58348(14) 0.0559(4) 0.59018(13) 0.0451(9) Uani 1 1 d . . . . .
C3 C 0.59757(13) -0.0431(4) 0.56588(12) 0.0451(9) Uani 1 1 d . . . . .
C4 C 0.67445(15) 0.0149(5) 0.74203(15) 0.0552(10) Uani 1 1 d . . . . .
H4 H 0.6556 0.0808 0.7437 0.066 Uiso 1 1 calc R . . . .
C5 C 0.50911(15) 0.6008(5) 0.64628(14) 0.0536(10) Uani 1 1 d . . . . .
C6 C 0.70026(13) 0.0366(4) 0.71480(13) 0.0464(9) Uani 1 1 d . . . . .
C7 C 0.63287(14) 0.5433(4) 0.73012(13) 0.0492(10) Uani 1 1 d . . . . .
C8 C 0.53958(14) 0.0512(4) 0.59045(15) 0.0533(10) Uani 1 1 d . . . . .
H8 H 0.5185 -0.0093 0.5721 0.064 Uiso 1 1 calc R . . . .
C9 C 0.75296(13) -0.0453(4) 0.68453(14) 0.0499(10) Uani 1 1 d . . . . .
C10 C 0.75112(14) 0.0745(5) 0.66490(14) 0.0533(10) Uani 1 1 d . . . . .
H10 H 0.7682 0.0875 0.6479 0.064 Uiso 1 1 calc R . . . .
C11 C 0.72775(13) -0.0626(4) 0.70982(14) 0.0508(10) Uani 1 1 d . . . . .
H11 H 0.7289 -0.1410 0.7238 0.061 Uiso 1 1 calc R . . . .
C12 C 0.54718(14) 0.5876(4) 0.63502(13) 0.0490(10) Uani 1 1 d . . . . .
C13 C 0.61981(16) 0.6731(4) 0.63561(15) 0.0552(11) Uani 1 1 d . . . . .
H13A H 0.6366 0.7533 0.6414 0.066 Uiso 1 1 calc R . . . .
H13B H 0.6089 0.6536 0.6033 0.066 Uiso 1 1 calc R . . . .
C14 C 0.54642(16) 0.3697(5) 0.52531(15) 0.0588(11) Uani 1 1 d . . . . .
H14 H 0.5255 0.4015 0.5359 0.071 Uiso 1 1 calc R . . . .
C15 C 0.72521(14) 0.1747(4) 0.66942(14) 0.0488(10) Uani 1 1 d . . . . .
C16 C 0.69835(13) 0.1573(4) 0.69511(13) 0.0450(9) Uani 1 1 d . . . . .
C17 C 0.47931(14) 0.1089(4) 0.61757(16) 0.0520(10) Uani 1 1 d . . . . .
C18 C 0.62081(16) 0.3137(4) 0.53995(14) 0.0502(10) Uani 1 1 d . . . . .
C19 C 0.57915(16) 0.6883(4) 0.64649(14) 0.0541(11) Uani 1 1 d . . . . .
C20 C 0.62682(17) 0.6096(5) 0.76484(15) 0.0606(11) Uani 1 1 d . . . . .
H20 H 0.6414 0.6876 0.7753 0.073 Uiso 1 1 calc R . . . .
C21 C 0.68769(15) 0.4966(4) 0.61114(14) 0.0528(10) Uani 1 1 d . . . . .
H21A H 0.6605 0.5267 0.5849 0.063 Uiso 1 1 calc R . . . .
H21B H 0.7144 0.5091 0.6045 0.063 Uiso 1 1 calc R . . . .
C22 C 0.52592(15) 0.1314(4) 0.61654(15) 0.0505(10) Uani 1 1 d . . . . .
C23 C 0.44625(17) 0.0272(6) 0.5866(2) 0.0758(16) Uani 1 1 d . . . . .
H23 H 0.4522 -0.0141 0.5641 0.091 Uiso 1 1 calc R . . . .
C24 C 0.72739(14) 0.3065(5) 0.65180(16) 0.0562(11) Uani 1 1 d . . . . .
H24A H 0.7398 0.3645 0.6777 0.067 Uiso 1 1 calc R . . . .
H24B H 0.7490 0.3050 0.6378 0.067 Uiso 1 1 calc R . . . .
C25 C 0.47443(18) 0.5033(6) 0.63401(17) 0.0711(13) Uani 1 1 d . . . . .
H25 H 0.4794 0.4303 0.6202 0.085 Uiso 1 1 calc R . . . .
C26 C 0.69380(15) 0.5747(5) 0.65286(15) 0.0532(10) Uani 1 1 d . . . . .
H26A H 0.7207 0.5437 0.6791 0.064 Uiso 1 1 calc R . . . .
H26B H 0.6995 0.6631 0.6478 0.064 Uiso 1 1 calc R . . . .
C27 C 0.78277(17) -0.1515(5) 0.67959(19) 0.0648(12) Uani 1 1 d . . . . .
H27A H 0.7657 -0.1970 0.6516 0.097 Uiso 1 1 calc GR . . . .
H27B H 0.7913 -0.2091 0.7051 0.097 Uiso 1 1 calc GR . . . .
H27C H 0.8102 -0.1156 0.6790 0.097 Uiso 1 1 calc GR . . . .
C28 C 0.62761(17) -0.2268(5) 0.52168(15) 0.0577(11) Uani 1 1 d . . . . .
C29 C 0.53023(19) 0.3390(5) 0.47942(16) 0.0678(14) Uani 1 1 d . . . . .
H29 H 0.4991 0.3496 0.4596 0.081 Uiso 1 1 calc R . . . .
C30 C 0.60755(19) 0.2804(5) 0.49400(15) 0.0640(12) Uani 1 1 d . . . . .
H30 H 0.6292 0.2510 0.4840 0.077 Uiso 1 1 calc R . . . .
C31 C 0.64465(14) -0.0637(4) 0.57792(14) 0.0514(10) Uani 1 1 d . . . . .
H31 H 0.6666 -0.0150 0.6012 0.062 Uiso 1 1 calc R . . . .
C32 C 0.57431(18) 0.7932(5) 0.66924(16) 0.0632(12) Uani 1 1 d . . . . .
H32 H 0.5957 0.8591 0.6757 0.076 Uiso 1 1 calc R . . . .
C33 C 0.57794(18) 0.4429(5) 0.76683(17) 0.0664(13) Uani 1 1 d . . . . .
H33 H 0.5593 0.4055 0.7792 0.080 Uiso 1 1 calc R . . . .
C34 C 0.56594(16) -0.1197(5) 0.53080(16) 0.0594(11) Uani 1 1 d . . . . .
H34 H 0.5343 -0.1094 0.5222 0.071 Uiso 1 1 calc R . . . .
C35 C 0.50585(18) 0.7107(5) 0.67061(16) 0.0660(13) Uani 1 1 d . . . . .
H35 H 0.4809 0.7186 0.6782 0.079 Uiso 1 1 calc R . . . .
C36 C 0.5610(2) 0.2927(5) 0.46380(16) 0.0704(14) Uani 1 1 d . . . . .
H36 H 0.5509 0.2696 0.4332 0.085 Uiso 1 1 calc R . . . .
C37 C 0.58455(16) 0.3834(5) 0.73218(15) 0.0568(11) Uani 1 1 d . . . . .
H37 H 0.5696 0.3061 0.7211 0.068 Uiso 1 1 calc R . . . .
C38 C 0.65905(16) -0.1537(4) 0.55625(16) 0.0576(11) Uani 1 1 d . . . . .
H38 H 0.6906 -0.1657 0.5650 0.069 Uiso 1 1 calc R . . . .
C39 C 0.66995(15) 0.2902(5) 0.57407(14) 0.0528(10) Uani 1 1 d . . . . .
H39A H 0.6744 0.1993 0.5802 0.063 Uiso 1 1 calc R . . . .
H39B H 0.6907 0.3169 0.5608 0.063 Uiso 1 1 calc R . . . .
C40 C 0.5387(2) 0.8061(5) 0.68332(17) 0.0686(13) Uani 1 1 d . . . . .
C41 C 0.4046(2) 0.0075(6) 0.5894(2) 0.0902(19) Uani 1 1 d . . . . .
H41 H 0.3825 -0.0457 0.5682 0.108 Uiso 1 1 calc R . . . .
C42 C 0.5990(2) 0.5576(6) 0.78312(18) 0.0733(14) Uani 1 1 d . . . . .
H42 H 0.5945 0.5998 0.8063 0.088 Uiso 1 1 calc R . . . .
C43 C 0.58085(17) -0.2098(5) 0.50889(16) 0.0626(12) Uani 1 1 d . . . . .
H43 H 0.5594 -0.2591 0.4855 0.075 Uiso 1 1 calc R . . . .
C44 C 0.46866(18) 0.1710(5) 0.6491(2) 0.0682(13) Uani 1 1 d . . . . .
H44 H 0.4897 0.2291 0.6690 0.082 Uiso 1 1 calc R . . . .
C45 C 0.39543(17) 0.0646(6) 0.6225(2) 0.0739(15) Uani 1 1 d . . . . .
C46 C 0.4268(2) 0.1491(6) 0.6522(2) 0.0765(15) Uani 1 1 d . . . . .
H46 H 0.4203 0.1913 0.6742 0.092 Uiso 1 1 calc R . . . .
C47 C 0.5382(3) 0.9141(6) 0.7143(2) 0.097(2) Uani 1 1 d . . . . .
H47A H 0.5524 0.8860 0.7457 0.145 Uiso 1 1 calc GR . . . .
H47B H 0.5067 0.9391 0.7065 0.145 Uiso 1 1 calc GR . . . .
H47C H 0.5551 0.9856 0.7105 0.145 Uiso 1 1 calc GR . . . .
C48 C 0.6144(2) -0.3823(7) 0.4628(2) 0.098(2) Uani 1 1 d . . . . .
H48A H 0.5984 -0.3226 0.4386 0.147 Uiso 1 1 calc GR . . . .
H48B H 0.5922 -0.4282 0.4701 0.147 Uiso 1 1 calc GR . . . .
H48C H 0.6315 -0.4413 0.4532 0.147 Uiso 1 1 calc GR . . . .
C49 C 0.3439(3) 0.0848(10) 0.6577(3) 0.132(3) Uani 1 1 d . . . . .
H49A H 0.3442 0.1765 0.6573 0.198 Uiso 1 1 calc GR . . . .
H49B H 0.3671 0.0548 0.6865 0.198 Uiso 1 1 calc GR . . . .
H49C H 0.3139 0.0555 0.6540 0.198 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
Dy1 O1 2.239(3) . ?
Dy1 O2 2.315(3) . ?
Dy1 O3 2.326(3) . ?
Dy1 O4 2.275(3) . ?
Dy1 N1 2.531(3) . ?
Dy1 N2 2.666(3) . ?
Dy1 N3 2.658(3) . ?
Dy1 N4 2.565(3) . ?
O1 C16 1.317(5) . ?
O2 C2 1.266(5) . ?
O3 C22 1.275(5) . ?
O4 C12 1.315(5) . ?
O5 C4 1.223(6) . ?
O6 C28 1.362(6) . ?
O6 C48 1.428(7) . ?
O7 C25 1.213(6) . ?
O8 C45 1.363(6) . ?
O8 C49 1.407(8) . ?
N1 C7 1.346(6) . ?
N1 C37 1.327(6) . ?
N2 C1 1.465(5) . ?
N2 C13 1.514(5) . ?
N2 C26 1.489(5) . ?
N3 C21 1.481(5) . ?
N3 C24 1.490(5) . ?
N3 C39 1.476(5) . ?
N4 C14 1.335(6) . ?
N4 C18 1.330(6) . ?
C1 C7 1.506(6) . ?
C2 C3 1.479(6) . ?
C2 C8 1.404(6) . ?
C3 C31 1.398(6) . ?
C3 C34 1.403(6) . ?
C4 C6 1.453(6) . ?
C5 C12 1.413(6) . ?
C5 C25 1.432(7) . ?
C5 C35 1.420(7) . ?
C6 C11 1.411(6) . ?
C6 C16 1.403(6) . ?
C7 C20 1.397(6) . ?
C8 C22 1.383(6) . ?
C9 C10 1.394(6) . ?
C9 C11 1.378(6) . ?
C9 C27 1.514(6) . ?
C10 C15 1.380(6) . ?
C12 C19 1.402(7) . ?
C13 C19 1.488(7) . ?
C14 C29 1.381(7) . ?
C15 C16 1.433(6) . ?
C15 C24 1.505(6) . ?
C17 C22 1.518(6) . ?
C17 C23 1.394(7) . ?
C17 C44 1.366(7) . ?
C18 C30 1.400(6) . ?
C18 C39 1.503(6) . ?
C19 C32 1.365(7) . ?
C20 C42 1.368(7) . ?
C21 C26 1.513(6) . ?
C23 C41 1.382(7) . ?
C28 C38 1.372(7) . ?
C28 C43 1.379(7) . ?
C29 C36 1.368(8) . ?
C30 C36 1.391(7) . ?
C31 C38 1.363(6) . ?
C32 C40 1.395(8) . ?
C33 C37 1.370(7) . ?
C33 C42 1.367(8) . ?
C34 C43 1.378(7) . ?
C35 C40 1.378(8) . ?
C40 C47 1.513(8) . ?
C41 C45 1.358(8) . ?
C44 C46 1.397(7) . ?
C45 C46 1.374(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 79.10(10) . . ?
O1 Dy1 O3 103.11(11) . . ?
O1 Dy1 O4 150.72(10) . . ?
O1 Dy1 N1 74.62(10) . . ?
O1 Dy1 N2 89.83(10) . . ?
O1 Dy1 N3 74.23(10) . . ?
O1 Dy1 N4 131.62(11) . . ?
O2 Dy1 O3 71.95(10) . . ?
O2 Dy1 N1 137.28(11) . . ?
O2 Dy1 N2 146.15(10) . . ?
O2 Dy1 N3 77.27(10) . . ?
O2 Dy1 N4 69.59(11) . . ?
O3 Dy1 N1 81.90(11) . . ?
O3 Dy1 N2 141.89(11) . . ?
O3 Dy1 N3 148.99(11) . . ?
O3 Dy1 N4 101.08(11) . . ?
O4 Dy1 O2 127.14(10) . . ?
O4 Dy1 O3 77.45(12) . . ?
O4 Dy1 N1 76.53(10) . . ?
O4 Dy1 N2 74.36(10) . . ?
O4 Dy1 N3 120.14(11) . . ?
O4 Dy1 N4 75.51(11) . . ?
N1 Dy1 N2 67.04(11) . . ?
N1 Dy1 N3 125.17(10) . . ?
N1 Dy1 N4 150.45(11) . . ?
N3 Dy1 N2 68.92(11) . . ?
N4 Dy1 N2 96.14(11) . . ?
N4 Dy1 N3 63.72(11) . . ?
C16 O1 Dy1 125.3(2) . . ?
C2 O2 Dy1 135.3(3) . . ?
C22 O3 Dy1 133.3(3) . . ?
C12 O4 Dy1 129.1(2) . . ?
C28 O6 C48 118.3(4) . . ?
C45 O8 C49 117.7(5) . . ?
C7 N1 Dy1 119.0(3) . . ?
C37 N1 Dy1 122.0(3) . . ?
C37 N1 C7 118.2(4) . . ?
C1 N2 Dy1 108.7(2) . . ?
C1 N2 C13 110.1(3) . . ?
C1 N2 C26 109.8(3) . . ?
C13 N2 Dy1 110.8(2) . . ?
C26 N2 Dy1 110.5(3) . . ?
C26 N2 C13 106.8(3) . . ?
C21 N3 Dy1 105.9(2) . . ?
C21 N3 C24 109.2(3) . . ?
C24 N3 Dy1 115.3(2) . . ?
C39 N3 Dy1 108.7(2) . . ?
C39 N3 C21 109.6(3) . . ?
C39 N3 C24 108.0(3) . . ?
C14 N4 Dy1 120.3(3) . . ?
C18 N4 Dy1 118.5(3) . . ?
C18 N4 C14 118.4(4) . . ?
N2 C1 C7 114.4(3) . . ?
O2 C2 C3 116.3(4) . . ?
O2 C2 C8 123.2(4) . . ?
C8 C2 C3 120.4(4) . . ?
C31 C3 C2 119.5(3) . . ?
C31 C3 C34 117.0(4) . . ?
C34 C3 C2 123.4(4) . . ?
O5 C4 C6 124.9(4) . . ?
C12 C5 C25 120.4(5) . . ?
C12 C5 C35 119.5(4) . . ?
C35 C5 C25 120.1(5) . . ?
C11 C6 C4 119.4(4) . . ?
C16 C6 C4 119.2(4) . . ?
C16 C6 C11 121.4(4) . . ?
N1 C7 C1 117.9(4) . . ?
N1 C7 C20 121.6(4) . . ?
C20 C7 C1 120.4(4) . . ?
C22 C8 C2 123.7(4) . . ?
C10 C9 C27 121.3(4) . . ?
C11 C9 C10 117.7(4) . . ?
C11 C9 C27 121.0(4) . . ?
C15 C10 C9 123.1(4) . . ?
C9 C11 C6 121.1(4) . . ?
O4 C12 C5 122.3(4) . . ?
O4 C12 C19 119.9(4) . . ?
C19 C12 C5 117.8(4) . . ?
C19 C13 N2 113.0(4) . . ?
N4 C14 C29 123.3(5) . . ?
C10 C15 C16 119.7(4) . . ?
C10 C15 C24 122.1(4) . . ?
C16 C15 C24 118.0(4) . . ?
O1 C16 C6 123.1(4) . . ?
O1 C16 C15 120.0(4) . . ?
C6 C16 C15 117.0(4) . . ?
C23 C17 C22 121.9(4) . . ?
C44 C17 C22 119.8(4) . . ?
C44 C17 C23 118.3(4) . . ?
N4 C18 C30 122.3(4) . . ?
N4 C18 C39 118.4(4) . . ?
C30 C18 C39 119.1(4) . . ?
C12 C19 C13 117.8(4) . . ?
C32 C19 C12 120.7(5) . . ?
C32 C19 C13 121.4(5) . . ?
C42 C20 C7 118.8(5) . . ?
N3 C21 C26 112.2(3) . . ?
O3 C22 C8 125.2(4) . . ?
O3 C22 C17 116.0(4) . . ?
C8 C22 C17 118.8(4) . . ?
C41 C23 C17 120.0(5) . . ?
N3 C24 C15 115.4(3) . . ?
O7 C25 C5 126.6(6) . . ?
N2 C26 C21 112.7(3) . . ?
O6 C28 C38 116.3(4) . . ?
O6 C28 C43 124.0(4) . . ?
C38 C28 C43 119.6(4) . . ?
C36 C29 C14 118.4(5) . . ?
C36 C30 C18 118.0(5) . . ?
C38 C31 C3 121.3(4) . . ?
C19 C32 C40 123.1(5) . . ?
C42 C33 C37 119.4(5) . . ?
C43 C34 C3 121.2(4) . . ?
C40 C35 C5 121.7(5) . . ?
C29 C36 C30 119.6(4) . . ?
N1 C37 C33 122.8(5) . . ?
C31 C38 C28 120.9(4) . . ?
N3 C39 C18 113.1(4) . . ?
C32 C40 C47 121.7(6) . . ?
C35 C40 C32 117.0(5) . . ?
C35 C40 C47 121.1(6) . . ?
C45 C41 C23 121.2(5) . . ?
C33 C42 C20 119.1(5) . . ?
C34 C43 C28 120.0(4) . . ?
C17 C44 C46 121.4(5) . . ?
O8 C45 C46 124.5(5) . . ?
C41 C45 O8 115.7(5) . . ?
C41 C45 C46 119.6(5) . . ?
C45 C46 C44 119.4(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.312 0.250 19.2 0.9 ?
2 0.000 0.688 0.750 19.2 0.8 ?
3 0.250 -0.192 1.000 438.8 101.6 ?
4 0.250 -0.032 0.500 438.8 101.6 ?
5 0.500 0.188 0.750 19.2 0.8 ?
6 0.500 0.812 0.250 19.2 0.9 ?
7 0.750 -0.532 0.500 438.8 101.6 ?
8 0.750 -0.692 1.000 438.8 101.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.679
####################################################################### 
# 
# 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_zs-sn1
_database_code_depnum_ccdc_archive 'CCDC 1992093'
loop_
_audit_author_name
_audit_author_address
'sheng zhang'
;Baoji University of Arts and Sciences
China
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_audit_creation_date             2020-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H47 Dy N5 O8, C H4 O'
_chemical_formula_sum            'C49 H51 Dy N5 O9'
_chemical_formula_weight         1016.44
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.3867(4)
_cell_length_b                   15.1448(2)
_cell_length_c                   21.4540(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.1640(10)
_cell_angle_gamma                90
_cell_volume                     9367.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8800
_cell_measurement_theta_min      3.6920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26020
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         3.066
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6859
_reflns_number_total             8183
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8183
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.092
_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)+(0.0788P)²+25.0236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9-C49
 1.4 with sigma of 0.02
3. Rigid bond restraints
 O4, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C16(H16A,H16B), C23(H23A,H23B), C28(H28A,H28B),
 C38(H38A,H38B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C14(H14), C15(H15), C18(H18), C19(H19), C24(H24), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45)
5.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C)
5.d Idealised tetrahedral OH refined as rotating group:
 O9(H9A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.32851(2) 0.35996(2) 0.32408(2) 0.04060(12) Uani 1 1 d . . . . .
O1 O 0.26765(12) 0.3201(2) 0.24224(16) 0.0486(8) Uani 1 1 d . . . . .
O2 O 0.34972(12) 0.2337(2) 0.27665(17) 0.0534(9) Uani 1 1 d . . . . .
O3 O 0.34906(12) 0.2774(2) 0.41082(16) 0.0501(8) Uani 1 1 d . . . . .
O4 O 0.34772(12) 0.4497(3) 0.24854(17) 0.0540(9) Uani 1 1 d . U . . .
O5 O 0.36845(17) 0.3717(3) 0.0753(2) 0.0741(12) Uani 1 1 d . . . . .
O6 O 0.10014(15) 0.3015(4) 0.0078(2) 0.0909(16) Uani 1 1 d . . . . .
O7 O 0.47537(18) -0.0280(4) 0.1583(3) 0.0984(18) Uani 1 1 d . . . . .
O8 O 0.4259(2) 0.0579(4) 0.4647(3) 0.118(2) Uani 1 1 d . . . . .
N1 N 0.27217(16) 0.4974(3) 0.3175(2) 0.0504(10) Uani 1 1 d . . . . .
N2 N 0.41836(15) 0.3671(3) 0.3521(2) 0.0493(10) Uani 1 1 d . . . . .
N3 N 0.25280(14) 0.3379(3) 0.3677(2) 0.0454(9) Uani 1 1 d . . . . .
N4 N 0.36202(16) 0.4760(3) 0.4126(2) 0.0510(10) Uani 1 1 d . . . . .
N5 N 0.3885(2) 0.3610(4) 0.4976(2) 0.0690(14) Uani 1 1 d . . . . .
C1 C 0.22383(18) 0.4663(4) 0.3052(3) 0.0537(13) Uani 1 1 d . . . . .
H1A H 0.215008 0.449587 0.260819 0.064 Uiso 1 1 calc R . . . .
H1B H 0.203805 0.514444 0.312751 0.064 Uiso 1 1 calc R . . . .
C2 C 0.22247(16) 0.2894(3) 0.1414(2) 0.0446(11) Uani 1 1 d . . . . .
C3 C 0.26675(17) 0.2825(3) 0.1888(2) 0.0413(10) Uani 1 1 d . . . . .
C4 C 0.21639(17) 0.3896(4) 0.3456(2) 0.0487(12) Uani 1 1 d . . . . .
C5 C 0.30294(16) 0.2317(3) 0.1748(2) 0.0436(11) Uani 1 1 d . . . . .
H5 H 0.300940 0.212596 0.133168 0.052 Uiso 1 1 calc R . . . .
C6 C 0.38163(17) 0.2817(4) 0.4623(2) 0.0483(12) Uani 1 1 d . . . . .
C7 C 0.34208(16) 0.2077(3) 0.2196(2) 0.0433(11) Uani 1 1 d . . . . .
C8 C 0.27837(19) 0.5259(3) 0.2042(2) 0.0510(12) Uani 1 1 d . . . . .
C9 C 0.2447(2) 0.5452(4) 0.1510(3) 0.0593(14) Uani 1 1 d . . . . .
H9 H 0.219127 0.578568 0.156209 0.071 Uiso 1 1 calc R . . . .
C10 C 0.32097(18) 0.4469(3) 0.1355(2) 0.0488(12) Uani 1 1 d . . . . .
C11 C 0.37594(18) 0.1432(3) 0.2016(3) 0.0509(13) Uani 1 1 d . . . . .
C12 C 0.2475(2) 0.5167(4) 0.0901(3) 0.0571(13) Uani 1 1 d . . . . .
C13 C 0.3574(2) 0.4389(4) 0.4757(2) 0.0573(14) Uani 1 1 d . . . . .
H13A H 0.325433 0.421005 0.473590 0.069 Uiso 1 1 calc R . . . .
H13B H 0.364185 0.485276 0.507336 0.069 Uiso 1 1 calc R . . . .
C14 C 0.18204(19) 0.3050(5) 0.1617(3) 0.0637(15) Uani 1 1 d . . . . .
H14 H 0.182414 0.312814 0.204821 0.076 Uiso 1 1 calc R . . . .
C15 C 0.2861(2) 0.4682(4) 0.0840(3) 0.0544(13) Uani 1 1 d . . . . .
H15 H 0.288911 0.448987 0.043787 0.065 Uiso 1 1 calc R . . . .
C16 C 0.2824(2) 0.5403(4) 0.3810(3) 0.0580(14) Uani 1 1 d . . . . .
H16A H 0.271643 0.502404 0.411620 0.070 Uiso 1 1 calc R . . . .
H16B H 0.265518 0.595550 0.379139 0.070 Uiso 1 1 calc R . . . .
C17 C 0.31687(18) 0.4732(4) 0.1971(2) 0.0491(12) Uani 1 1 d . . . . .
C18 C 0.3991(2) 0.0851(4) 0.2464(3) 0.0649(16) Uani 1 1 d . . . . .
H18 H 0.392874 0.084458 0.287276 0.078 Uiso 1 1 calc R . . . .
C19 C 0.1395(2) 0.3093(5) 0.1176(3) 0.0761(18) Uani 1 1 d . . . . .
H19 H 0.111745 0.319152 0.131345 0.091 Uiso 1 1 calc R . . . .
C20 C 0.1400(2) 0.2987(4) 0.0551(3) 0.0642(15) Uani 1 1 d . . . . .
C21 C 0.43930(18) 0.4246(4) 0.3942(3) 0.0554(13) Uani 1 1 d . . . . .
C22 C 0.41010(17) 0.2091(4) 0.4845(3) 0.0560(14) Uani 1 1 d . . . . .
C23 C 0.2775(2) 0.5638(4) 0.2680(3) 0.0595(14) Uani 1 1 d . . . . .
H23A H 0.252072 0.605592 0.263968 0.071 Uiso 1 1 calc R . . . .
H23B H 0.306050 0.596236 0.282383 0.071 Uiso 1 1 calc R . . . .
C24 C 0.3610(2) 0.3966(4) 0.1264(3) 0.0579(13) Uani 1 1 d . . . . .
H24 H 0.382831 0.382198 0.162388 0.070 Uiso 1 1 calc R . . . .
C25 C 0.4052(2) 0.1267(5) 0.4494(4) 0.0744(19) Uani 1 1 d . . . . .
H25 H 0.383924 0.126322 0.411133 0.089 Uiso 1 1 calc R . . . .
C26 C 0.2207(2) 0.2787(4) 0.0760(3) 0.0585(14) Uani 1 1 d . . . . .
H26 H 0.248053 0.267694 0.061577 0.070 Uiso 1 1 calc R . . . .
C27 C 0.4216(2) 0.3651(5) 0.5525(3) 0.0644(16) Uani 1 1 d . . . . .
H27 H 0.425151 0.417709 0.575339 0.077 Uiso 1 1 calc R . . . .
C28 C 0.3337(2) 0.5582(4) 0.4031(3) 0.0615(15) Uani 1 1 d . U . . .
H28A H 0.344480 0.595064 0.372025 0.074 Uiso 1 1 calc R . . . .
H28B H 0.338214 0.590590 0.442865 0.074 Uiso 1 1 calc R . . . .
C29 C 0.1727(2) 0.3718(5) 0.3595(3) 0.0670(17) Uani 1 1 d . . . . .
H29 H 0.147877 0.409385 0.345056 0.080 Uiso 1 1 calc R . . . .
C30 C 0.2462(2) 0.2674(4) 0.4027(3) 0.0563(13) Uani 1 1 d . . . . .
H30 H 0.271530 0.231621 0.418348 0.068 Uiso 1 1 calc R . . . .
C31 C 0.44522(19) 0.3040(5) 0.3327(3) 0.0657(16) Uani 1 1 d . . . . .
H31 H 0.430788 0.263115 0.303049 0.079 Uiso 1 1 calc R . . . .
C32 C 0.4317(2) 0.0274(5) 0.2300(3) 0.078(2) Uani 1 1 d . . . . .
H32 H 0.446716 -0.012812 0.259810 0.094 Uiso 1 1 calc R . . . .
C33 C 0.4433(2) 0.2171(5) 0.5408(3) 0.0709(18) Uani 1 1 d . . . . .
H33 H 0.461602 0.168379 0.555203 0.085 Uiso 1 1 calc R . . . .
C34 C 0.2039(2) 0.2451(5) 0.4165(3) 0.0693(17) Uani 1 1 d . . . . .
H34 H 0.200524 0.194929 0.440181 0.083 Uiso 1 1 calc R . . . .
C35 C 0.4500(2) 0.2934(6) 0.5755(3) 0.077(2) Uani 1 1 d . . . . .
C36 C 0.1802(2) 0.2839(5) 0.0333(3) 0.0664(16) Uani 1 1 d . . . . .
H36 H 0.179672 0.277459 -0.009905 0.080 Uiso 1 1 calc R . . . .
C37 C 0.1670(2) 0.2992(5) 0.3943(3) 0.0766(19) Uani 1 1 d . . . . .
H37 H 0.137943 0.286227 0.403038 0.092 Uiso 1 1 calc R . . . .
C38 C 0.4106(2) 0.4993(4) 0.4118(3) 0.0634(15) Uani 1 1 d . . . . .
H38A H 0.424962 0.520658 0.453643 0.076 Uiso 1 1 calc R . . . .
H38B H 0.410907 0.547253 0.381986 0.076 Uiso 1 1 calc R . . . .
C39 C 0.4923(2) 0.2961(5) 0.3538(4) 0.0780(19) Uani 1 1 d . . . . .
H39 H 0.509239 0.251762 0.338845 0.094 Uiso 1 1 calc R . . . .
C40 C 0.4419(2) 0.0294(5) 0.1702(3) 0.0718(18) Uani 1 1 d . . . . .
C41 C 0.3858(2) 0.1412(5) 0.1417(3) 0.0684(17) Uani 1 1 d . . . . .
H41 H 0.369619 0.178834 0.110841 0.082 Uiso 1 1 calc R . . . .
C42 C 0.4189(2) 0.0853(5) 0.1254(4) 0.079(2) Uani 1 1 d . . . . .
H42 H 0.425237 0.085936 0.084605 0.095 Uiso 1 1 calc R . . . .
C43 C 0.2093(3) 0.5342(5) 0.0337(3) 0.080(2) Uani 1 1 d . . . . .
H43A H 0.181127 0.506873 0.040378 0.120 Uiso 1 1 calc GR . . . .
H43B H 0.217746 0.510148 -0.003877 0.120 Uiso 1 1 calc GR . . . .
H43C H 0.204579 0.596708 0.028583 0.120 Uiso 1 1 calc GR . . . .
C44 C 0.5132(3) 0.3569(6) 0.3982(4) 0.091(3) Uani 1 1 d . . . . .
H44 H 0.544876 0.353688 0.414491 0.109 Uiso 1 1 calc R . . . .
C45 C 0.4871(2) 0.4213(6) 0.4178(3) 0.085(2) Uani 1 1 d . . . . .
H45 H 0.500985 0.463312 0.446992 0.102 Uiso 1 1 calc R . . . .
C46 C 0.5008(3) 0.0007(7) 0.1090(4) 0.108(3) Uani 1 1 d . . . . .
H46A H 0.480246 -0.000138 0.068268 0.162 Uiso 1 1 calc GR . . . .
H46B H 0.526280 -0.038643 0.108291 0.162 Uiso 1 1 calc GR . . . .
H46C H 0.512276 0.059509 0.118160 0.162 Uiso 1 1 calc GR . . . .
C47 C 0.0584(3) 0.3131(8) 0.0270(5) 0.118(3) Uani 1 1 d . . . . .
H47A H 0.033423 0.297258 -0.007122 0.176 Uiso 1 1 calc GR . . . .
H47B H 0.055164 0.373799 0.038222 0.176 Uiso 1 1 calc GR . . . .
H47C H 0.057442 0.276266 0.063108 0.176 Uiso 1 1 calc GR . . . .
C48 C 0.4861(3) 0.3012(8) 0.6363(4) 0.121(4) Uani 1 1 d . . . . .
H48A H 0.505211 0.351970 0.633831 0.182 Uiso 1 1 calc GR . . . .
H48B H 0.505066 0.249067 0.641710 0.182 Uiso 1 1 calc GR . . . .
H48C H 0.470836 0.307346 0.671760 0.182 Uiso 1 1 calc GR . . . .
O9 O 0.4173(5) 0.5709(10) 0.2645(7) 0.252(7) Uani 1 1 d D U . . .
H9A H 0.429151 0.546765 0.237375 0.377 Uiso 1 1 calc GR . . . .
C49 C 0.3976(7) 0.6555(14) 0.2404(12) 0.269(13) Uani 1 1 d D U . . .
H49A H 0.420198 0.701242 0.252394 0.404 Uiso 1 1 calc GR . . . .
H49B H 0.370658 0.667876 0.258035 0.404 Uiso 1 1 calc GR . . . .
H49C H 0.389015 0.652907 0.194938 0.404 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
Dy1 O1 2.330(3) . ?
Dy1 O2 2.308(3) . ?
Dy1 O3 2.226(3) . ?
Dy1 O4 2.268(4) . ?
Dy1 N1 2.647(4) . ?
Dy1 N2 2.594(4) . ?
Dy1 N3 2.597(4) . ?
Dy1 N4 2.634(4) . ?
O1 C3 1.275(6) . ?
O2 C7 1.263(6) . ?
O3 C6 1.316(6) . ?
O4 C17 1.334(6) . ?
O5 C24 1.217(7) . ?
O6 C20 1.393(7) . ?
O6 C47 1.379(9) . ?
O7 C40 1.374(8) . ?
O7 C46 1.474(11) . ?
O8 C25 1.220(8) . ?
N1 C1 1.471(7) . ?
N1 C16 1.486(7) . ?
N1 C23 1.492(7) . ?
N2 C21 1.319(7) . ?
N2 C31 1.354(8) . ?
N3 C4 1.337(7) . ?
N3 C30 1.340(7) . ?
N4 C13 1.497(7) . ?
N4 C28 1.490(7) . ?
N4 C38 1.473(7) . ?
N5 C6 1.413(8) . ?
N5 C13 1.510(8) . ?
N5 C27 1.376(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.492(8) . ?
C2 C3 1.493(6) . ?
C2 C14 1.364(8) . ?
C2 C26 1.402(8) . ?
C3 C5 1.392(7) . ?
C4 C29 1.398(8) . ?
C5 H5 0.9300 . ?
C5 C7 1.397(7) . ?
C6 C22 1.407(8) . ?
C7 C11 1.498(7) . ?
C8 C9 1.390(8) . ?
C8 C17 1.417(8) . ?
C8 C23 1.490(8) . ?
C9 H9 0.9300 . ?
C9 C12 1.392(8) . ?
C10 C15 1.392(8) . ?
C10 C17 1.408(7) . ?
C10 C24 1.446(8) . ?
C11 C18 1.380(8) . ?
C11 C41 1.373(9) . ?
C12 C15 1.378(8) . ?
C12 C43 1.507(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C19 1.417(8) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C28 1.514(9) . ?
C18 H18 0.9300 . ?
C18 C32 1.391(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.355(9) . ?
C20 C36 1.370(9) . ?
C21 C38 1.503(9) . ?
C21 C45 1.398(9) . ?
C22 C25 1.450(9) . ?
C22 C33 1.404(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C36 1.358(8) . ?
C27 H27 0.9300 . ?
C27 C35 1.401(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C37 1.358(10) . ?
C30 H30 0.9300 . ?
C30 C34 1.373(8) . ?
C31 H31 0.9300 . ?
C31 C39 1.374(8) . ?
C32 H32 0.9300 . ?
C32 C40 1.373(10) . ?
C33 H33 0.9300 . ?
C33 C35 1.368(10) . ?
C34 H34 0.9300 . ?
C34 C37 1.371(10) . ?
C35 C48 1.517(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C44 1.380(11) . ?
C40 C42 1.359(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(9) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C45 1.358(11) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O9 H9A 0.8402 . ?
O9 C49 1.458(16) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 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
O1 Dy1 N1 77.44(13) . . ?
O1 Dy1 N2 141.58(13) . . ?
O1 Dy1 N3 69.65(12) . . ?
O1 Dy1 N4 147.27(13) . . ?
O2 Dy1 O1 71.74(12) . . ?
O2 Dy1 N1 147.97(13) . . ?
O2 Dy1 N2 77.69(13) . . ?
O2 Dy1 N3 112.07(14) . . ?
O2 Dy1 N4 140.83(13) . . ?
O3 Dy1 O1 121.94(13) . . ?
O3 Dy1 O2 81.41(13) . . ?
O3 Dy1 O4 150.33(13) . . ?
O3 Dy1 N1 123.50(13) . . ?
O3 Dy1 N2 74.37(13) . . ?
O3 Dy1 N3 74.86(13) . . ?
O3 Dy1 N4 76.63(14) . . ?
O4 Dy1 O1 82.97(13) . . ?
O4 Dy1 O2 93.17(14) . . ?
O4 Dy1 N1 74.36(14) . . ?
O4 Dy1 N2 75.97(14) . . ?
O4 Dy1 N3 133.14(13) . . ?
O4 Dy1 N4 90.31(14) . . ?
N2 Dy1 N1 125.30(14) . . ?
N2 Dy1 N3 145.73(13) . . ?
N2 Dy1 N4 65.40(14) . . ?
N3 Dy1 N1 63.24(14) . . ?
N3 Dy1 N4 93.03(14) . . ?
N4 Dy1 N1 69.91(14) . . ?
C3 O1 Dy1 132.2(3) . . ?
C7 O2 Dy1 132.3(3) . . ?
C6 O3 Dy1 135.2(3) . . ?
C17 O4 Dy1 121.9(3) . . ?
C47 O6 C20 117.2(6) . . ?
C40 O7 C46 115.3(7) . . ?
C1 N1 Dy1 109.3(3) . . ?
C1 N1 C16 108.7(4) . . ?
C1 N1 C23 108.6(4) . . ?
C16 N1 Dy1 106.3(3) . . ?
C16 N1 C23 109.1(4) . . ?
C23 N1 Dy1 114.7(3) . . ?
C21 N2 Dy1 120.3(4) . . ?
C21 N2 C31 117.0(5) . . ?
C31 N2 Dy1 121.8(4) . . ?
C4 N3 Dy1 118.6(3) . . ?
C4 N3 C30 118.2(5) . . ?
C30 N3 Dy1 122.1(3) . . ?
C13 N4 Dy1 108.4(3) . . ?
C28 N4 Dy1 109.8(3) . . ?
C28 N4 C13 106.8(4) . . ?
C38 N4 Dy1 112.3(3) . . ?
C38 N4 C13 110.9(4) . . ?
C38 N4 C28 108.4(5) . . ?
C6 N5 C13 118.9(5) . . ?
C27 N5 C6 120.1(5) . . ?
C27 N5 C13 121.0(5) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C4 113.0(4) . . ?
H1A C1 H1B 107.8 . . ?
C4 C1 H1A 109.0 . . ?
C4 C1 H1B 109.0 . . ?
C14 C2 C3 119.5(5) . . ?
C14 C2 C26 118.4(5) . . ?
C26 C2 C3 122.1(5) . . ?
O1 C3 C2 116.5(4) . . ?
O1 C3 C5 123.9(4) . . ?
C5 C3 C2 119.5(4) . . ?
N3 C4 C1 117.7(5) . . ?
N3 C4 C29 121.1(5) . . ?
C29 C4 C1 121.2(5) . . ?
C3 C5 H5 118.1 . . ?
C3 C5 C7 123.8(4) . . ?
C7 C5 H5 118.1 . . ?
O3 C6 N5 119.7(5) . . ?
O3 C6 C22 122.3(5) . . ?
C22 C6 N5 118.0(5) . . ?
O2 C7 C5 123.6(5) . . ?
O2 C7 C11 116.8(4) . . ?
C5 C7 C11 119.5(4) . . ?
C9 C8 C17 119.1(5) . . ?
C9 C8 C23 122.6(5) . . ?
C17 C8 C23 118.2(5) . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C12 122.9(6) . . ?
C12 C9 H9 118.5 . . ?
C15 C10 C17 119.7(5) . . ?
C15 C10 C24 120.6(5) . . ?
C17 C10 C24 119.8(5) . . ?
C18 C11 C7 119.9(5) . . ?
C41 C11 C7 121.8(5) . . ?
C41 C11 C18 118.3(5) . . ?
C9 C12 C43 121.9(6) . . ?
C15 C12 C9 117.0(5) . . ?
C15 C12 C43 121.1(6) . . ?
N4 C13 N5 114.8(5) . . ?
N4 C13 H13A 108.6 . . ?
N4 C13 H13B 108.6 . . ?
N5 C13 H13A 108.6 . . ?
N5 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C2 C14 H14 119.8 . . ?
C2 C14 C19 120.4(6) . . ?
C19 C14 H14 119.8 . . ?
C10 C15 H15 118.6 . . ?
C12 C15 C10 122.8(5) . . ?
C12 C15 H15 118.6 . . ?
N1 C16 H16A 109.2 . . ?
N1 C16 H16B 109.2 . . ?
N1 C16 C28 112.2(5) . . ?
H16A C16 H16B 107.9 . . ?
C28 C16 H16A 109.2 . . ?
C28 C16 H16B 109.2 . . ?
O4 C17 C8 119.4(5) . . ?
O4 C17 C10 122.2(5) . . ?
C10 C17 C8 118.4(5) . . ?
C11 C18 H18 120.2 . . ?
C11 C18 C32 119.7(6) . . ?
C32 C18 H18 120.2 . . ?
C14 C19 H19 120.7 . . ?
C20 C19 C14 118.6(6) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 O6 123.3(6) . . ?
C19 C20 C36 122.1(6) . . ?
C36 C20 O6 114.5(5) . . ?
N2 C21 C38 117.4(5) . . ?
N2 C21 C45 121.8(6) . . ?
C45 C21 C38 120.6(6) . . ?
C6 C22 C25 120.2(5) . . ?
C33 C22 C6 119.5(6) . . ?
C33 C22 C25 120.3(6) . . ?
N1 C23 H23A 108.6 . . ?
N1 C23 H23B 108.6 . . ?
C8 C23 N1 114.7(5) . . ?
C8 C23 H23A 108.6 . . ?
C8 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
O5 C24 C10 125.3(6) . . ?
O5 C24 H24 117.3 . . ?
C10 C24 H24 117.3 . . ?
O8 C25 C22 126.9(7) . . ?
O8 C25 H25 116.5 . . ?
C22 C25 H25 116.5 . . ?
C2 C26 H26 119.2 . . ?
C36 C26 C2 121.7(6) . . ?
C36 C26 H26 119.2 . . ?
N5 C27 H27 118.6 . . ?
N5 C27 C35 122.7(6) . . ?
C35 C27 H27 118.6 . . ?
N4 C28 C16 112.9(5) . . ?
N4 C28 H28A 109.0 . . ?
N4 C28 H28B 109.0 . . ?
C16 C28 H28A 109.0 . . ?
C16 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C4 C29 H29 120.3 . . ?
C37 C29 C4 119.3(6) . . ?
C37 C29 H29 120.3 . . ?
N3 C30 H30 118.2 . . ?
N3 C30 C34 123.5(6) . . ?
C34 C30 H30 118.2 . . ?
N2 C31 H31 117.6 . . ?
N2 C31 C39 124.7(6) . . ?
C39 C31 H31 117.6 . . ?
C18 C32 H32 119.7 . . ?
C40 C32 C18 120.5(6) . . ?
C40 C32 H32 119.8 . . ?
C22 C33 H33 118.5 . . ?
C35 C33 C22 123.0(6) . . ?
C35 C33 H33 118.5 . . ?
C30 C34 H34 121.1 . . ?
C37 C34 C30 117.8(6) . . ?
C37 C34 H34 121.1 . . ?
C27 C35 C48 120.8(8) . . ?
C33 C35 C27 116.8(6) . . ?
C33 C35 C48 122.4(8) . . ?
C20 C36 H36 120.6 . . ?
C26 C36 C20 118.8(6) . . ?
C26 C36 H36 120.6 . . ?
C29 C37 C34 120.1(6) . . ?
C29 C37 H37 119.9 . . ?
C34 C37 H37 119.9 . . ?
N4 C38 C21 114.5(5) . . ?
N4 C38 H38A 108.6 . . ?
N4 C38 H38B 108.6 . . ?
C21 C38 H38A 108.6 . . ?
C21 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C31 C39 H39 121.5 . . ?
C31 C39 C44 117.0(7) . . ?
C44 C39 H39 121.5 . . ?
C32 C40 O7 117.0(7) . . ?
C42 C40 O7 122.6(7) . . ?
C42 C40 C32 120.4(6) . . ?
C11 C41 H41 118.8 . . ?
C11 C41 C42 122.3(6) . . ?
C42 C41 H41 118.8 . . ?
C40 C42 C41 118.7(7) . . ?
C40 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C12 C43 H43A 109.5 . . ?
C12 C43 H43B 109.5 . . ?
C12 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44 120.3 . . ?
C45 C44 C39 119.3(7) . . ?
C45 C44 H44 120.3 . . ?
C21 C45 H45 119.9 . . ?
C44 C45 C21 120.1(7) . . ?
C44 C45 H45 120.0 . . ?
O7 C46 H46A 109.5 . . ?
O7 C46 H46B 109.5 . . ?
O7 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O6 C47 H47A 109.5 . . ?
O6 C47 H47B 109.5 . . ?
O6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C35 C48 H48A 109.5 . . ?
C35 C48 H48B 109.4 . . ?
C35 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O9 H9A 111.7 . . ?
O9 C49 H49A 109.3 . . ?
O9 C49 H49B 109.6 . . ?
O9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_191213a
_database_code_depnum_ccdc_archive 'CCDC 1992094'
loop_
_audit_author_name
_audit_author_address
'sheng zhang'
;Baoji University of Arts and Sciences
China
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H53 Dy N4 O7'
_chemical_formula_sum            'C52 H53 Dy N4 O7'
_chemical_formula_weight         1008.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         DyCNO
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.8719(6)
_cell_length_b                   10.4645(2)
_cell_length_c                   33.4231(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.711(2)
_cell_angle_gamma                90
_cell_volume                     9957.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8330
_cell_measurement_theta_min      2.9270
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    8.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            28463
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  89.00   1.00    6.50    --  106.49-105.00 138.00   51
  2  ω     19.00  79.00   1.00    0.70    --   48.45-105.00 138.00   60
  3  ω     92.00 175.00   1.00    6.50    --  106.49  57.00  60.00   83
  4  ω     92.00 176.00   1.00    6.50    --  106.49  57.00  30.00   84
  5  ω    103.00 129.00   1.00    6.50    --  106.49 105.00-121.00   26
  6  ω     95.00 177.00   1.00    6.50    --  106.49 125.00-150.00   82
  7  ω     34.00  97.00   1.00    6.50    --  106.49 -99.00-120.00   63
  8  ω     34.00 111.00   1.00    6.50    --  106.49-125.00-120.00   77
  9  ω    -27.00   0.00   1.00    0.70    --  -48.45 105.00-121.00   27
 10  ω    -63.00  21.00   1.00    0.70    --  -48.45  57.00   0.00   84
 11  ω    -64.00 -21.00   1.00    6.50    --  -86.25 105.00-121.00   43
 12  ω    -83.00 -48.00   1.00    0.70    --  -48.45 105.00-121.00   35
 13  ω   -151.00 -85.00   1.00    6.50    --  -86.25 -38.00-180.00   66
 14  ω   -116.00 -70.00   1.00    0.70    --  -48.45-125.00 -60.00   46
 15  ω   -144.00-119.00   1.00    6.50    --  -86.25-105.00 138.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0159394000
_diffrn_orient_matrix_UB_12      -0.1405358000
_diffrn_orient_matrix_UB_13      0.0083652000
_diffrn_orient_matrix_UB_21      -0.0313436000
_diffrn_orient_matrix_UB_22      -0.0222022000
_diffrn_orient_matrix_UB_23      0.0234979000
_diffrn_orient_matrix_UB_31      -0.0411453000
_diffrn_orient_matrix_UB_32      -0.0376816000
_diffrn_orient_matrix_UB_33      -0.0451676000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7377
_reflns_number_total             8771
_reflns_odcompleteness_completeness 98.46
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8771
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.074
_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)+(0.0923P)²+34.2347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-C51
 2.35 with sigma of 0.01
 C52-C50
 2.35 with sigma of 0.01
 C51-C50
 2.35 with sigma of 0.01
 C49-C44 = C49-C50 = C49-C51 = C49-C52
 1.55 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C6 \\sim C12 \\sim C17 \\sim C32 \\sim C36 \\sim C43 \\sim C44 \\sim C49 \\sim
C50 \\sim C51 \\sim C52: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C8(H8A,H8B), C9(H9A,H9B), C22(H22A,H22B), C30(H30A,
 H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C11(H11), C18(H18), C20(H20), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.39129(2) 0.33144(3) 0.35751(2) 0.05683(14) Uani 1 1 d . . . . .
O1 O 0.45376(14) 0.2115(4) 0.36122(15) 0.0729(11) Uani 1 1 d . . . . .
O2 O 0.45205(13) 0.4731(4) 0.38544(13) 0.0684(10) Uani 1 1 d . . . . .
O3 O 0.38784(13) 0.1324(4) 0.38657(14) 0.0625(9) Uani 1 1 d . . . . .
O4 O 0.32985(13) 0.2421(4) 0.29978(13) 0.0640(9) Uani 1 1 d . . . . .
O5 O 0.32741(19) -0.0974(5) 0.24026(19) 0.0937(14) Uani 1 1 d . . . . .
O6 O 0.5688(2) 0.4942(8) 0.3660(3) 0.130(2) Uani 1 1 d . . . . .
O7 O 0.3486(3) -0.3082(7) 0.4928(3) 0.136(3) Uani 1 1 d . . . . .
N1 N 0.35171(15) 0.5613(5) 0.33481(15) 0.0599(11) Uani 1 1 d . . . . .
N2 N 0.31949(15) 0.3537(5) 0.37678(15) 0.0579(11) Uani 1 1 d . . . . .
N3 N 0.39317(15) 0.4209(5) 0.28790(15) 0.0607(11) Uani 1 1 d . . . . .
N4 N 0.41171(18) 0.3511(5) 0.44070(16) 0.0642(12) Uani 1 1 d . . . . .
C1 C 0.24841(18) 0.0725(7) 0.3294(2) 0.0693(16) Uani 1 1 d . . . . .
H1 H 0.2302 0.0877 0.3441 0.083 Uiso 1 1 calc R . . . .
C2 C 0.3857(2) 0.6617(6) 0.3625(2) 0.0707(16) Uani 1 1 d . . . . .
H2A H 0.3692 0.7426 0.3571 0.085 Uiso 1 1 calc R . . . .
H2B H 0.3966 0.6406 0.3939 0.085 Uiso 1 1 calc R . . . .
C3 C 0.3381(2) 0.5835(6) 0.28679(19) 0.0645(14) Uani 1 1 d . . . . .
H3A H 0.3343 0.6747 0.2811 0.077 Uiso 1 1 calc R . . . .
H3B H 0.3079 0.5436 0.2691 0.077 Uiso 1 1 calc R . . . .
C4 C 0.30338(18) 0.1506(5) 0.30304(19) 0.0582(13) Uani 1 1 d . . . . .
C5 C 0.27608(19) 0.1721(6) 0.3259(2) 0.0644(15) Uani 1 1 d . . . . .
C6 C 0.5559(3) 0.0075(9) 0.4143(3) 0.1113(17) Uani 1 1 d . U . . .
H6 H 0.5498 -0.0338 0.4358 0.134 Uiso 1 1 calc R . . . .
C7 C 0.24740(19) -0.0500(6) 0.3112(2) 0.0692(16) Uani 1 1 d . . . . .
C8 C 0.2740(2) 0.3024(6) 0.3423(2) 0.0723(16) Uani 1 1 d . . . . .
H8A H 0.2518 0.3017 0.3548 0.087 Uiso 1 1 calc R . . . .
H8B H 0.2619 0.3603 0.3170 0.087 Uiso 1 1 calc R . . . .
C9 C 0.3147(2) 0.4925(6) 0.3827(2) 0.0706(16) Uani 1 1 d . . . . .
H9A H 0.3421 0.5218 0.4091 0.085 Uiso 1 1 calc R . . . .
H9B H 0.2873 0.5068 0.3876 0.085 Uiso 1 1 calc R . . . .
C10 C 0.41797(19) 0.0490(6) 0.40890(18) 0.0592(13) Uani 1 1 d . . . . .
C11 C 0.27366(19) -0.0685(6) 0.2891(2) 0.0694(15) Uani 1 1 d . . . . .
H11 H 0.2732 -0.1485 0.2768 0.083 Uiso 1 1 calc R . . . .
C12 C 0.5239(3) 0.0934(9) 0.3861(3) 0.0953(14) Uani 1 1 d . U . . .
C13 C 0.3803(2) 0.3128(6) 0.4542(2) 0.0687(16) Uani 1 1 d . . . . .
C14 C 0.40237(19) -0.0481(6) 0.43197(18) 0.0598(13) Uani 1 1 d . . . . .
C15 C 0.4264(2) 0.6781(6) 0.3541(2) 0.0732(17) Uani 1 1 d . . . . .
C16 C 0.4981(2) 0.5897(7) 0.3572(2) 0.0733(16) Uani 1 1 d . . . . .
C17 C 0.4779(2) 0.1190(7) 0.3858(3) 0.0808(15) Uani 1 1 d . U . . .
C18 C 0.4627(2) 0.0412(7) 0.4109(2) 0.0735(17) Uani 1 1 d . . . . .
H18 H 0.4836 -0.0192 0.4299 0.088 Uiso 1 1 calc R . . . .
C19 C 0.37213(19) 0.5343(6) 0.27112(18) 0.0602(13) Uani 1 1 d . . . . .
C20 C 0.4568(2) 0.3665(7) 0.4718(2) 0.0759(17) Uani 1 1 d . . . . .
H20 H 0.4787 0.3946 0.4626 0.091 Uiso 1 1 calc R . . . .
C21 C 0.4589(2) 0.5758(6) 0.36634(19) 0.0658(14) Uani 1 1 d . . . . .
C22 C 0.3100(2) 0.5698(7) 0.3427(2) 0.0708(16) Uani 1 1 d . . . . .
H22A H 0.2829 0.5398 0.3162 0.085 Uiso 1 1 calc R . . . .
H22B H 0.3046 0.6586 0.3473 0.085 Uiso 1 1 calc R . . . .
C23 C 0.30166(18) 0.0283(6) 0.28405(19) 0.0610(14) Uani 1 1 d . . . . .
C24 C 0.4690(3) 0.7920(8) 0.3205(3) 0.090(2) Uani 1 1 d . . . . .
C25 C 0.3548(2) -0.0686(7) 0.4163(2) 0.0703(15) Uani 1 1 d . . . . .
H25 H 0.3337 -0.0232 0.3915 0.084 Uiso 1 1 calc R . . . .
C26 C 0.3780(2) 0.5962(7) 0.2373(2) 0.0788(17) Uani 1 1 d . . . . .
H26 H 0.3641 0.6752 0.2266 0.095 Uiso 1 1 calc R . . . .
C27 C 0.4261(3) 0.4240(9) 0.2366(2) 0.087(2) Uani 1 1 d . . . . .
H27 H 0.4443 0.3838 0.2251 0.105 Uiso 1 1 calc R . . . .
C28 C 0.3933(3) 0.2873(7) 0.4997(2) 0.0821(19) Uani 1 1 d . . . . .
H28 H 0.3709 0.2606 0.5086 0.099 Uiso 1 1 calc R . . . .
C29 C 0.5328(3) 0.4928(9) 0.3705(3) 0.093(2) Uani 1 1 d . . . . .
H29 H 0.5277 0.4208 0.3840 0.112 Uiso 1 1 calc R . . . .
C30 C 0.3311(2) 0.2883(7) 0.4191(2) 0.0666(15) Uani 1 1 d . . . . .
H30A H 0.3269 0.1971 0.4136 0.080 Uiso 1 1 calc R . . . .
H30B H 0.3094 0.3159 0.4304 0.080 Uiso 1 1 calc R . . . .
C31 C 0.4715(3) 0.3420(7) 0.5168(2) 0.086(2) Uani 1 1 d . . . . .
H31 H 0.5028 0.3523 0.5375 0.103 Uiso 1 1 calc R . . . .
C32 C 0.5778(3) 0.1393(10) 0.3552(4) 0.1163(18) Uani 1 1 d . U . . .
H32 H 0.5852 0.1858 0.3355 0.140 Uiso 1 1 calc R . . . .
C33 C 0.2173(2) -0.1546(7) 0.3160(3) 0.086(2) Uani 1 1 d . . . . .
H33A H 0.1948 -0.1178 0.3243 0.129 Uiso 1 1 calc GR . . . .
H33B H 0.2368 -0.2138 0.3386 0.129 Uiso 1 1 calc GR . . . .
H33C H 0.2011 -0.1985 0.2879 0.129 Uiso 1 1 calc GR . . . .
C34 C 0.4386(3) 0.3022(8) 0.5301(2) 0.092(2) Uani 1 1 d . . . . .
H34 H 0.4476 0.2855 0.5602 0.110 Uiso 1 1 calc R . . . .
C35 C 0.4327(2) -0.1169(7) 0.4688(2) 0.0766(17) Uani 1 1 d . . . . .
H35 H 0.4649 -0.1055 0.4797 0.092 Uiso 1 1 calc R . . . .
C36 C 0.5367(3) 0.1611(9) 0.3574(3) 0.1047(17) Uani 1 1 d . U . . .
H36 H 0.5165 0.2235 0.3389 0.126 Uiso 1 1 calc R . . . .
C37 C 0.4202(2) 0.3695(7) 0.2709(2) 0.0689(15) Uani 1 1 d . . . . .
H37 H 0.4357 0.2931 0.2830 0.083 Uiso 1 1 calc R . . . .
C38 C 0.3281(2) 0.0025(7) 0.2597(2) 0.0748(16) Uani 1 1 d . . . . .
H38 H 0.3475 0.0674 0.2586 0.090 Uiso 1 1 calc R . . . .
C39 C 0.3687(3) -0.2219(8) 0.4744(2) 0.0816(18) Uani 1 1 d . . . . .
C40 C 0.4160(3) -0.2031(8) 0.4899(3) 0.092(2) Uani 1 1 d . . . . .
H40 H 0.4371 -0.2484 0.5147 0.110 Uiso 1 1 calc R . . . .
C41 C 0.3380(2) -0.1554(7) 0.4368(3) 0.0789(19) Uani 1 1 d . . . . .
H41 H 0.3059 -0.1692 0.4252 0.095 Uiso 1 1 calc R . . . .
C42 C 0.4053(3) 0.5368(8) 0.2198(2) 0.088(2) Uani 1 1 d . . . . .
H42 H 0.4091 0.5749 0.1965 0.105 Uiso 1 1 calc R . . . .
C43 C 0.5963(3) -0.0189(11) 0.4116(4) 0.1252(19) Uani 1 1 d . U . . .
H43 H 0.6162 -0.0826 0.4296 0.150 Uiso 1 1 calc R . . . .
C44 C 0.6082(3) 0.0485(11) 0.3824(4) 0.1302(18) Uani 1 1 d D U . . .
C45 C 0.3801(5) -0.3750(13) 0.5317(5) 0.175(6) Uani 1 1 d . . . . .
H45A H 0.4062 -0.4057 0.5275 0.262 Uiso 1 1 calc GR . . . .
H45B H 0.3641 -0.4460 0.5369 0.262 Uiso 1 1 calc GR . . . .
H45C H 0.3912 -0.3185 0.5570 0.262 Uiso 1 1 calc GR . . . .
C46 C 0.5007(3) 0.6972(8) 0.3338(2) 0.084(2) Uani 1 1 d . . . . .
H46 H 0.5259 0.7036 0.3270 0.101 Uiso 1 1 calc R . . . .
C47 C 0.4325(3) 0.7812(7) 0.3319(2) 0.087(2) Uani 1 1 d . . . . .
H47 H 0.4108 0.8476 0.3240 0.105 Uiso 1 1 calc R . . . .
C48 C 0.4704(4) 0.9044(11) 0.2917(4) 0.136(4) Uani 1 1 d . . . . .
H48A H 0.4989 0.9006 0.2885 0.204 Uiso 1 1 calc GR . . . .
H48B H 0.4695 0.9833 0.3059 0.204 Uiso 1 1 calc GR . . . .
H48C H 0.4439 0.8998 0.2627 0.204 Uiso 1 1 calc GR . . . .
C49 C 0.6489(3) 0.0021(11) 0.3751(4) 0.155(2) Uani 1 1 d D U . . .
C50 C 0.6644(4) 0.0871(11) 0.3487(4) 0.170(3) Uani 1 1 d D U . . .
H50A H 0.6379 0.1091 0.3209 0.254 Uiso 1 1 calc GR . . . .
H50B H 0.6874 0.0437 0.3425 0.254 Uiso 1 1 calc GR . . . .
H50C H 0.6779 0.1635 0.3654 0.254 Uiso 1 1 calc GR . . . .
C51 C 0.6433(5) -0.1285(11) 0.3507(5) 0.206(5) Uani 1 1 d D U . . .
H51A H 0.6291 -0.1893 0.3625 0.309 Uiso 1 1 calc GR . . . .
H51B H 0.6736 -0.1591 0.3556 0.309 Uiso 1 1 calc GR . . . .
H51C H 0.6237 -0.1176 0.3192 0.309 Uiso 1 1 calc GR . . . .
C52 C 0.6920(4) -0.0234(15) 0.4184(3) 0.193(4) Uani 1 1 d D U . . .
H52A H 0.6959 0.0439 0.4393 0.289 Uiso 1 1 calc GR . . . .
H52B H 0.7191 -0.0269 0.4129 0.289 Uiso 1 1 calc GR . . . .
H52C H 0.6885 -0.1035 0.4306 0.289 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
Dy1 O1 2.309(4) . ?
Dy1 O2 2.279(4) . ?
Dy1 O3 2.321(4) . ?
Dy1 O4 2.244(4) . ?
Dy1 N1 2.663(5) . ?
Dy1 N2 2.651(5) . ?
Dy1 N3 2.533(5) . ?
Dy1 N4 2.563(5) . ?
O1 C17 1.279(8) . ?
O2 C21 1.317(8) . ?
O3 C10 1.264(7) . ?
O4 C4 1.313(7) . ?
O5 C38 1.226(8) . ?
O6 C29 1.220(9) . ?
O7 C39 1.398(9) . ?
O7 C45 1.418(13) . ?
N1 C2 1.494(7) . ?
N1 C3 1.481(7) . ?
N1 C22 1.468(8) . ?
N2 C8 1.488(8) . ?
N2 C9 1.483(8) . ?
N2 C30 1.462(8) . ?
N3 C19 1.355(8) . ?
N3 C37 1.340(8) . ?
N4 C13 1.330(8) . ?
N4 C20 1.352(8) . ?
C1 C5 1.404(9) . ?
C1 C7 1.413(10) . ?
C2 C15 1.454(10) . ?
C3 C19 1.491(8) . ?
C4 C5 1.409(9) . ?
C4 C23 1.418(8) . ?
C5 C8 1.483(9) . ?
C6 C12 1.368(10) . ?
C6 C43 1.360(11) . ?
C7 C11 1.356(9) . ?
C7 C33 1.510(9) . ?
C9 C22 1.513(9) . ?
C10 C14 1.489(8) . ?
C10 C18 1.401(8) . ?
C11 C23 1.410(8) . ?
C12 C17 1.485(8) . ?
C12 C36 1.395(11) . ?
C13 C28 1.411(9) . ?
C13 C30 1.500(9) . ?
C14 C25 1.380(8) . ?
C14 C35 1.377(8) . ?
C15 C21 1.418(10) . ?
C15 C47 1.374(10) . ?
C16 C21 1.422(9) . ?
C16 C29 1.416(11) . ?
C16 C46 1.394(10) . ?
C17 C18 1.401(9) . ?
C19 C26 1.387(9) . ?
C20 C31 1.384(10) . ?
C23 C38 1.435(9) . ?
C24 C46 1.341(12) . ?
C24 C47 1.383(12) . ?
C24 C48 1.533(12) . ?
C25 C41 1.381(10) . ?
C26 C42 1.393(11) . ?
C27 C37 1.367(10) . ?
C27 C42 1.347(11) . ?
C28 C34 1.351(11) . ?
C31 C34 1.376(12) . ?
C32 C36 1.362(10) . ?
C32 C44 1.368(12) . ?
C35 C40 1.390(10) . ?
C39 C40 1.369(11) . ?
C39 C41 1.385(10) . ?
C43 C44 1.390(13) . ?
C44 C49 1.505(8) . ?
C49 C50 1.485(8) . ?
C49 C51 1.559(9) . ?
C49 C52 1.505(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O3 72.04(14) . . ?
O1 Dy1 N1 142.46(15) . . ?
O1 Dy1 N2 148.42(15) . . ?
O1 Dy1 N3 82.79(15) . . ?
O1 Dy1 N4 101.12(16) . . ?
O2 Dy1 O1 77.20(17) . . ?
O2 Dy1 O3 127.13(14) . . ?
O2 Dy1 N1 74.67(14) . . ?
O2 Dy1 N2 120.71(15) . . ?
O2 Dy1 N3 76.66(15) . . ?
O2 Dy1 N4 75.45(16) . . ?
O3 Dy1 N1 145.49(14) . . ?
O3 Dy1 N2 76.62(14) . . ?
O3 Dy1 N3 137.81(15) . . ?
O3 Dy1 N4 69.80(16) . . ?
O4 Dy1 O1 102.58(16) . . ?
O4 Dy1 O2 151.12(15) . . ?
O4 Dy1 O3 78.40(15) . . ?
O4 Dy1 N1 90.73(14) . . ?
O4 Dy1 N2 74.37(14) . . ?
O4 Dy1 N3 74.68(15) . . ?
O4 Dy1 N4 131.62(16) . . ?
N2 Dy1 N1 68.89(14) . . ?
N3 Dy1 N1 66.95(15) . . ?
N3 Dy1 N2 124.74(14) . . ?
N3 Dy1 N4 150.15(16) . . ?
N4 Dy1 N1 95.36(15) . . ?
N4 Dy1 N2 63.61(15) . . ?
C17 O1 Dy1 134.5(4) . . ?
C21 O2 Dy1 128.9(3) . . ?
C10 O3 Dy1 134.5(4) . . ?
C4 O4 Dy1 125.3(3) . . ?
C39 O7 C45 116.5(8) . . ?
C2 N1 Dy1 109.9(3) . . ?
C3 N1 Dy1 108.7(3) . . ?
C3 N1 C2 109.8(5) . . ?
C22 N1 Dy1 110.8(4) . . ?
C22 N1 C2 108.0(5) . . ?
C22 N1 C3 109.7(4) . . ?
C8 N2 Dy1 115.3(3) . . ?
C9 N2 Dy1 105.6(3) . . ?
C9 N2 C8 109.5(4) . . ?
C30 N2 Dy1 108.9(3) . . ?
C30 N2 C8 108.3(5) . . ?
C30 N2 C9 109.0(5) . . ?
C19 N3 Dy1 119.5(4) . . ?
C37 N3 Dy1 121.7(4) . . ?
C37 N3 C19 118.0(5) . . ?
C13 N4 Dy1 118.7(4) . . ?
C13 N4 C20 118.4(6) . . ?
C20 N4 Dy1 120.5(4) . . ?
C5 C1 C7 122.1(6) . . ?
C15 C2 N1 115.1(5) . . ?
N1 C3 C19 115.0(5) . . ?
O4 C4 C5 120.3(5) . . ?
O4 C4 C23 121.2(5) . . ?
C5 C4 C23 118.5(5) . . ?
C1 C5 C4 119.4(6) . . ?
C1 C5 C8 121.1(6) . . ?
C4 C5 C8 119.3(6) . . ?
C43 C6 C12 121.5(8) . . ?
C1 C7 C33 120.4(6) . . ?
C11 C7 C1 117.6(6) . . ?
C11 C7 C33 122.0(7) . . ?
C5 C8 N2 115.3(5) . . ?
N2 C9 C22 112.4(5) . . ?
O3 C10 C14 115.8(5) . . ?
O3 C10 C18 123.8(6) . . ?
C18 C10 C14 120.4(5) . . ?
C7 C11 C23 122.8(6) . . ?
C6 C12 C17 123.3(7) . . ?
C6 C12 C36 116.7(6) . . ?
C36 C12 C17 119.9(7) . . ?
N4 C13 C28 121.5(7) . . ?
N4 C13 C30 117.9(5) . . ?
C28 C13 C30 120.4(6) . . ?
C25 C14 C10 118.4(5) . . ?
C35 C14 C10 123.7(5) . . ?
C35 C14 C25 117.8(6) . . ?
C21 C15 C2 117.1(6) . . ?
C47 C15 C2 123.6(7) . . ?
C47 C15 C21 119.0(7) . . ?
C29 C16 C21 119.8(7) . . ?
C46 C16 C21 118.9(7) . . ?
C46 C16 C29 121.2(7) . . ?
O1 C17 C12 116.6(6) . . ?
O1 C17 C18 123.6(5) . . ?
C18 C17 C12 119.7(6) . . ?
C10 C18 C17 123.8(6) . . ?
N3 C19 C3 117.4(5) . . ?
N3 C19 C26 121.6(6) . . ?
C26 C19 C3 120.7(6) . . ?
N4 C20 C31 122.6(7) . . ?
O2 C21 C15 119.8(6) . . ?
O2 C21 C16 122.8(6) . . ?
C15 C21 C16 117.4(6) . . ?
N1 C22 C9 112.8(5) . . ?
C4 C23 C38 120.6(6) . . ?
C11 C23 C4 119.6(6) . . ?
C11 C23 C38 119.9(6) . . ?
C46 C24 C47 116.8(8) . . ?
C46 C24 C48 123.0(9) . . ?
C47 C24 C48 120.1(9) . . ?
C41 C25 C14 121.3(6) . . ?
C19 C26 C42 118.2(7) . . ?
C42 C27 C37 119.2(7) . . ?
C34 C28 C13 119.1(7) . . ?
O6 C29 C16 126.6(8) . . ?
N2 C30 C13 113.4(5) . . ?
C34 C31 C20 118.1(7) . . ?
C36 C32 C44 119.5(8) . . ?
C28 C34 C31 120.3(7) . . ?
C14 C35 C40 121.2(6) . . ?
C32 C36 C12 122.5(8) . . ?
N3 C37 C27 123.0(7) . . ?
O5 C38 C23 125.9(7) . . ?
C40 C39 O7 124.8(7) . . ?
C40 C39 C41 118.6(7) . . ?
C41 C39 O7 116.5(7) . . ?
C39 C40 C35 120.6(7) . . ?
C25 C41 C39 120.5(7) . . ?
C27 C42 C26 120.0(7) . . ?
C6 C43 C44 120.7(8) . . ?
C32 C44 C43 118.9(7) . . ?
C32 C44 C49 121.5(9) . . ?
C43 C44 C49 118.6(9) . . ?
C24 C46 C16 123.8(7) . . ?
C15 C47 C24 123.8(8) . . ?
C44 C49 C51 117.5(11) . . ?
C50 C49 C44 116.4(8) . . ?
C50 C49 C51 101.9(7) . . ?
C50 C49 C52 106.0(7) . . ?
C52 C49 C44 112.4(10) . . ?
C52 C49 C51 100.8(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.335 0.750 25.8 0.0 ?
2 0.000 0.665 0.250 25.8 0.0 ?
3 0.250 -0.025 0.500 336.9 36.6 ?
4 0.250 -0.100 1.000 336.9 36.6 ?
5 0.500 0.165 0.250 25.8 0.0 ?
6 0.500 0.835 0.750 25.8 0.0 ?
7 0.750 -0.600 1.000 336.9 36.4 ?
8 0.750 -0.525 0.500 336.9 36.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 8.607
_oxdiff_exptl_absorpt_empirical_full_min 0.459
