# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_c20200606b-p
_database_code_depnum_ccdc_archive 'CCDC 2055350'
loop_
_audit_author_name
_audit_author_address
'Meng Xixi'
;Nankai University
China
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H31 Cl Dy N5 O2), C2 H6 O'
_chemical_formula_sum            'C68 H68 Cl2 Dy2 N10 O5'
_chemical_formula_weight         1501.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy C H O N'
_chemical_oxdiff_usercomment     gxs
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.8133(4)
_cell_length_b                   24.4403(7)
_cell_length_c                   18.4864(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6692.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9860
_cell_measurement_theta_min      2.0100
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  72.00   0.50    8.00    --   20.00  54.00  60.00   70
  2  ω    -71.00  26.00   0.50    8.00    --   20.00  54.00 -30.00  194
  3  ω     67.00  93.00   0.50    8.00    --   20.00  54.00 -30.00   52
  4  ω    -74.00  99.00   0.50    8.00    --   20.00  54.00-150.00  346
  5  ω    -43.00 -18.00   0.50    8.00    --   20.00  54.00-180.00   50
  6  ω     36.00  61.00   0.50    8.00    --   20.00  54.00-180.00   50
  7  ω      5.00  30.00   0.50    8.00    --   20.00  54.00 -90.00   50
  8  ω    -48.00 -23.00   0.50    8.00    --   20.00  54.00  60.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329576000
_diffrn_orient_matrix_UB_12      0.0241011000
_diffrn_orient_matrix_UB_13      -0.0028700000
_diffrn_orient_matrix_UB_21      0.0074578000
_diffrn_orient_matrix_UB_22      -0.0067765000
_diffrn_orient_matrix_UB_23      0.0281814000
_diffrn_orient_matrix_UB_31      0.0181962000
_diffrn_orient_matrix_UB_32      -0.0407765000
_diffrn_orient_matrix_UB_33      -0.0063720000
_diffrn_oxdiff_digest_frames     
;
0185d24125f64f82366459e0c1f9c65ea2008629f28
;
_diffrn_oxdiff_digest_hkl        
;
019fc6dcac433c0582ca128b77d5b3bfcc29cc
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4744
_reflns_number_total             5903
_reflns_odcompleteness_completeness 86.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.063
_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)+(0.0785P)²+20.0664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1371
_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
 C35-O3
 1.3 with sigma of 0.02
 O3-C35
 1.6 with sigma of 0.02
 C34-C35
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O3(0.5) H3(0.5) C35(0.5) H35A(0.5) H35B(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) H34C(0.5)
5.a Riding coordinates:
 O3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C4(H4A,H4B), C21(H21A,H21B), C5(H5A,H5B), C28(H28A,H28B),
 C12(H12A,H12B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C2(H2), C33(H33), C18(H18), C30(H30), C1(H1), C14(H14), C16(H16),
 C17(H17), C10(H10), C25(H25), C32(H32), C31(H31), C7(H7), C23(H23), C15(H15),
 C9(H9), C24(H24), C8(H8)
5.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.34286(2) 0.28391(2) 0.37706(2) 0.03224(13) Uani 1 1 d . . . . .
Cl1 Cl 0.40950(14) 0.29445(8) 0.51286(9) 0.0575(5) Uani 1 1 d . . . . .
O1 O 0.4079(3) 0.20194(17) 0.3720(2) 0.0401(10) Uani 1 1 d . . . . .
O2 O 0.3228(3) 0.36594(17) 0.3328(2) 0.0459(11) Uani 1 1 d . . . . .
N5 N 0.2044(4) 0.3351(2) 0.4432(3) 0.0428(12) Uani 1 1 d . . . . .
N1 N 0.2432(3) 0.22222(19) 0.2988(3) 0.0368(11) Uani 1 1 d . . . . .
N3 N 0.2257(3) 0.22302(19) 0.4494(3) 0.0392(12) Uani 1 1 d . . . . .
N2 N 0.3892(4) 0.28090(19) 0.2382(3) 0.0392(12) Uani 1 1 d . . . . .
N4 N 0.5017(3) 0.3270(2) 0.3492(3) 0.0432(12) Uani 1 1 d . . . . .
C26 C 0.4093(4) 0.1118(3) 0.3221(4) 0.0499(16) Uani 1 1 d . . . . .
H26 H 0.454666 0.121559 0.289849 0.060 Uiso 1 1 calc R . . . .
C29 C 0.1563(4) 0.3080(3) 0.4948(3) 0.0434(15) Uani 1 1 d . . . . .
C20 C 0.1476(4) 0.2080(3) 0.4038(4) 0.0450(16) Uani 1 1 d . . . . .
H20A H 0.105097 0.238168 0.403322 0.054 Uiso 1 1 calc R . . . .
H20B H 0.117481 0.176665 0.425101 0.054 Uiso 1 1 calc R . . . .
C19 C 0.1733(4) 0.1943(3) 0.3270(3) 0.0402(14) Uani 1 1 d . . . . .
C22 C 0.3086(4) 0.1342(2) 0.4202(4) 0.0456(15) Uani 1 1 d . . . . .
C4 C 0.3637(5) 0.2268(3) 0.2092(4) 0.0467(16) Uani 1 1 d . . . . .
H4A H 0.408226 0.200112 0.224681 0.056 Uiso 1 1 calc R . . . .
H4B H 0.365560 0.228343 0.156781 0.056 Uiso 1 1 calc R . . . .
C3 C 0.2723(5) 0.2075(2) 0.2320(3) 0.0412(14) Uani 1 1 d . . . . .
C2 C 0.2266(5) 0.1698(3) 0.1902(4) 0.0555(18) Uani 1 1 d . . . . .
H2 H 0.245473 0.162648 0.143120 0.067 Uiso 1 1 calc R . . . .
C21 C 0.2749(5) 0.1734(3) 0.4774(3) 0.0478(16) Uani 1 1 d . . . . .
H21A H 0.234789 0.153651 0.509613 0.057 Uiso 1 1 calc R . . . .
H21B H 0.326090 0.185675 0.505813 0.057 Uiso 1 1 calc R . . . .
C13 C 0.5278(4) 0.3290(3) 0.2798(4) 0.0472(15) Uani 1 1 d . . . . .
C33 C 0.1784(4) 0.3871(3) 0.4296(4) 0.0483(16) Uani 1 1 d . . . . .
H33 H 0.210177 0.406686 0.394737 0.058 Uiso 1 1 calc R . . . .
C18 C 0.1269(5) 0.1541(3) 0.2886(4) 0.0515(16) Uani 1 1 d . . . . .
H18 H 0.079237 0.135256 0.309735 0.062 Uiso 1 1 calc R . . . .
C6 C 0.3643(4) 0.3804(3) 0.2111(4) 0.0461(15) Uani 1 1 d . . . . .
C11 C 0.3543(4) 0.3993(3) 0.2822(4) 0.0436(15) Uani 1 1 d . . . . .
C27 C 0.3760(4) 0.1512(3) 0.3718(3) 0.0404(14) Uani 1 1 d . . . . .
C30 C 0.0837(5) 0.3313(3) 0.5304(4) 0.0551(18) Uani 1 1 d . . . . .
H30 H 0.051886 0.311335 0.564838 0.066 Uiso 1 1 calc R . . . .
C5 C 0.3399(4) 0.3225(3) 0.1943(3) 0.0481(16) Uani 1 1 d . . . . .
H5A H 0.275604 0.317792 0.202080 0.058 Uiso 1 1 calc R . . . .
H5B H 0.351884 0.315660 0.143550 0.058 Uiso 1 1 calc R . . . .
C28 C 0.1903(5) 0.2524(3) 0.5131(3) 0.0488(16) Uani 1 1 d . . . . .
H28A H 0.237849 0.255606 0.548919 0.059 Uiso 1 1 calc R . . . .
H28B H 0.141695 0.231195 0.534275 0.059 Uiso 1 1 calc R . . . .
C1 C 0.1531(5) 0.1429(3) 0.2183(4) 0.061(2) Uani 1 1 d . . . . .
H1 H 0.121587 0.117540 0.190645 0.073 Uiso 1 1 calc R . . . .
C14 C 0.5937(5) 0.3661(3) 0.2561(5) 0.064(2) Uani 1 1 d . . . . .
H14 H 0.611122 0.366368 0.207799 0.077 Uiso 1 1 calc R . . . .
C16 C 0.6055(5) 0.4004(3) 0.3749(4) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.630689 0.424135 0.408586 0.073 Uiso 1 1 calc R . . . .
C17 C 0.5404(5) 0.3629(3) 0.3952(4) 0.0537(17) Uani 1 1 d . . . . .
H17 H 0.522284 0.362329 0.443330 0.064 Uiso 1 1 calc R . . . .
C10 C 0.3775(5) 0.4534(3) 0.2979(4) 0.0593(19) Uani 1 1 d . . . . .
H10 H 0.371562 0.466391 0.344989 0.071 Uiso 1 1 calc R . . . .
C25 C 0.3757(6) 0.0594(3) 0.3209(5) 0.065(2) Uani 1 1 d . . . . .
H25 H 0.397818 0.034497 0.287318 0.079 Uiso 1 1 calc R . . . .
C12 C 0.4883(5) 0.2871(3) 0.2309(4) 0.0527(18) Uani 1 1 d . . . . .
H12A H 0.502209 0.296864 0.181277 0.063 Uiso 1 1 calc R . . . .
H12B H 0.516701 0.252130 0.240814 0.063 Uiso 1 1 calc R . . . .
C32 C 0.1073(5) 0.4131(3) 0.4643(4) 0.0583(18) Uani 1 1 d . . . . .
H32 H 0.092958 0.449243 0.453595 0.070 Uiso 1 1 calc R . . . .
C31 C 0.0587(5) 0.3846(3) 0.5144(4) 0.063(2) Uani 1 1 d . . . . .
H31 H 0.009645 0.400698 0.537465 0.075 Uiso 1 1 calc R . . . .
C7 C 0.3949(6) 0.4161(3) 0.1578(4) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.400917 0.403633 0.110504 0.077 Uiso 1 1 calc R . . . .
C23 C 0.2761(5) 0.0810(3) 0.4173(4) 0.0617(19) Uani 1 1 d . . . . .
H23 H 0.230522 0.070444 0.448906 0.074 Uiso 1 1 calc R . . . .
C15 C 0.6322(5) 0.4018(3) 0.3033(5) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.675712 0.426563 0.287799 0.080 Uiso 1 1 calc R . . . .
C9 C 0.4095(6) 0.4883(3) 0.2440(5) 0.079(3) Uani 1 1 d . . . . .
H9 H 0.426069 0.523964 0.255327 0.095 Uiso 1 1 calc R . . . .
C24 C 0.3095(6) 0.0434(3) 0.3690(5) 0.073(2) Uani 1 1 d . . . . .
H24 H 0.287815 0.007695 0.368655 0.087 Uiso 1 1 calc R . . . .
C8 C 0.4165(6) 0.4697(3) 0.1738(5) 0.078(3) Uani 1 1 d . . . . .
H8 H 0.435791 0.493164 0.137384 0.093 Uiso 1 1 calc R . . . .
O3 O 0.4663(8) 0.4000(5) 0.6042(7) 0.088(4) Uani 0.5 1 d D U P . .
H3 H 0.453638 0.371086 0.573570 0.07(5) Uiso 0.5 1 d R . P . .
C35 C 0.4179(14) 0.4453(6) 0.5896(12) 0.096(6) Uani 0.5 1 d D U P . .
H35A H 0.396716 0.458009 0.636370 0.115 Uiso 0.5 1 calc R . P . .
H35B H 0.461987 0.472115 0.573739 0.115 Uiso 0.5 1 calc R . P . .
C34 C 0.3525(14) 0.4515(9) 0.5483(12) 0.109(7) Uani 0.5 1 d D U P . .
H34A H 0.362415 0.483037 0.518358 0.163 Uiso 0.5 1 calc GR . P . .
H34B H 0.298596 0.456632 0.576302 0.163 Uiso 0.5 1 calc GR . P . .
H34C H 0.346091 0.419661 0.518390 0.163 Uiso 0.5 1 calc GR . P . .


_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 Cl1 2.7100(16) . ?
Dy1 O1 2.225(4) . ?
Dy1 O2 2.186(4) . ?
Dy1 N5 2.696(5) . ?
Dy1 N1 2.559(5) . ?
Dy1 N3 2.649(5) . ?
Dy1 N2 2.657(5) . ?
Dy1 N4 2.629(5) . ?
O1 C27 1.328(7) . ?
O2 C11 1.326(7) . ?
N5 C29 1.362(8) . ?
N5 C33 1.352(8) . ?
N1 C19 1.345(8) . ?
N1 C3 1.356(8) . ?
N3 C20 1.478(8) . ?
N3 C21 1.505(8) . ?
N3 C28 1.474(8) . ?
N2 C4 1.477(8) . ?
N2 C5 1.492(8) . ?
N2 C12 1.482(8) . ?
N4 C13 1.342(8) . ?
N4 C17 1.348(9) . ?
C26 C27 1.419(9) . ?
C26 C25 1.372(10) . ?
C29 C30 1.383(9) . ?
C29 C28 1.488(10) . ?
C20 C19 1.507(9) . ?
C19 C18 1.393(9) . ?
C22 C21 1.512(9) . ?
C22 C27 1.403(9) . ?
C22 C23 1.389(9) . ?
C4 C3 1.495(9) . ?
C3 C2 1.380(9) . ?
C2 C1 1.374(10) . ?
C13 C14 1.402(9) . ?
C13 C12 1.486(9) . ?
C33 C32 1.388(9) . ?
C18 C1 1.383(10) . ?
C6 C11 1.402(9) . ?
C6 C5 1.493(10) . ?
C6 C7 1.392(9) . ?
C11 C10 1.397(10) . ?
C30 C31 1.387(10) . ?
C14 C15 1.358(11) . ?
C16 C17 1.382(10) . ?
C16 C15 1.381(11) . ?
C10 C9 1.394(10) . ?
C25 C24 1.380(12) . ?
C32 C31 1.363(10) . ?
C7 C8 1.380(11) . ?
C23 C24 1.372(11) . ?
C9 C8 1.378(12) . ?
O3 C35 1.347(12) . ?
C35 C34 1.242(16) . ?

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 Cl1 88.10(11) . . ?
O1 Dy1 N5 140.03(15) . . ?
O1 Dy1 N1 72.28(15) . . ?
O1 Dy1 N3 78.42(15) . . ?
O1 Dy1 N2 79.77(14) . . ?
O1 Dy1 N4 87.99(16) . . ?
O2 Dy1 Cl1 107.99(13) . . ?
O2 Dy1 O1 150.35(15) . . ?
O2 Dy1 N5 68.95(15) . . ?
O2 Dy1 N1 104.51(16) . . ?
O2 Dy1 N3 127.98(16) . . ?
O2 Dy1 N2 72.50(15) . . ?
O2 Dy1 N4 71.38(16) . . ?
N5 Dy1 Cl1 79.20(12) . . ?
N1 Dy1 Cl1 142.20(11) . . ?
N1 Dy1 N5 95.22(16) . . ?
N1 Dy1 N3 64.95(17) . . ?
N1 Dy1 N2 65.58(16) . . ?
N1 Dy1 N4 129.94(16) . . ?
N3 Dy1 Cl1 79.87(12) . . ?
N3 Dy1 N5 62.16(15) . . ?
N3 Dy1 N2 129.90(16) . . ?
N2 Dy1 Cl1 143.43(13) . . ?
N2 Dy1 N5 130.37(15) . . ?
N4 Dy1 Cl1 79.46(12) . . ?
N4 Dy1 N5 125.72(16) . . ?
N4 Dy1 N3 155.55(16) . . ?
N4 Dy1 N2 65.85(17) . . ?
C27 O1 Dy1 133.4(4) . . ?
C11 O2 Dy1 141.3(4) . . ?
C29 N5 Dy1 119.3(4) . . ?
C33 N5 Dy1 124.6(4) . . ?
C33 N5 C29 116.1(5) . . ?
C19 N1 Dy1 121.6(4) . . ?
C19 N1 C3 117.6(5) . . ?
C3 N1 Dy1 119.2(4) . . ?
C20 N3 Dy1 111.3(4) . . ?
C20 N3 C21 112.0(5) . . ?
C21 N3 Dy1 108.0(4) . . ?
C28 N3 Dy1 111.3(4) . . ?
C28 N3 C20 107.3(5) . . ?
C28 N3 C21 106.8(5) . . ?
C4 N2 Dy1 108.1(4) . . ?
C4 N2 C5 106.7(5) . . ?
C4 N2 C12 108.2(5) . . ?
C5 N2 Dy1 112.3(3) . . ?
C12 N2 Dy1 110.0(4) . . ?
C12 N2 C5 111.4(5) . . ?
C13 N4 Dy1 117.4(4) . . ?
C13 N4 C17 117.1(6) . . ?
C17 N4 Dy1 121.2(4) . . ?
C25 C26 C27 121.1(7) . . ?
N5 C29 C30 122.6(6) . . ?
N5 C29 C28 115.2(5) . . ?
C30 C29 C28 122.1(6) . . ?
N3 C20 C19 113.3(5) . . ?
N1 C19 C20 116.6(5) . . ?
N1 C19 C18 122.6(6) . . ?
C18 C19 C20 120.8(6) . . ?
C27 C22 C21 119.6(6) . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 C27 119.9(7) . . ?
N2 C4 C3 114.3(5) . . ?
N1 C3 C4 117.5(5) . . ?
N1 C3 C2 122.1(6) . . ?
C2 C3 C4 119.7(6) . . ?
C1 C2 C3 119.6(7) . . ?
N3 C21 C22 115.4(5) . . ?
N4 C13 C14 121.5(7) . . ?
N4 C13 C12 116.3(6) . . ?
C14 C13 C12 122.0(6) . . ?
N5 C33 C32 124.0(6) . . ?
C1 C18 C19 118.7(7) . . ?
C11 C6 C5 118.8(6) . . ?
C7 C6 C11 119.5(7) . . ?
C7 C6 C5 121.8(6) . . ?
O2 C11 C6 119.8(6) . . ?
O2 C11 C10 121.5(6) . . ?
C10 C11 C6 118.7(6) . . ?
O1 C27 C26 120.8(6) . . ?
O1 C27 C22 121.8(6) . . ?
C22 C27 C26 117.4(6) . . ?
C29 C30 C31 119.5(6) . . ?
N2 C5 C6 114.5(5) . . ?
N3 C28 C29 112.6(5) . . ?
C2 C1 C18 118.9(7) . . ?
C15 C14 C13 120.4(7) . . ?
C15 C16 C17 118.4(7) . . ?
N4 C17 C16 123.8(7) . . ?
C9 C10 C11 120.9(7) . . ?
C26 C25 C24 120.8(7) . . ?
N2 C12 C13 113.9(5) . . ?
C31 C32 C33 118.8(7) . . ?
C32 C31 C30 118.9(7) . . ?
C8 C7 C6 121.2(7) . . ?
C24 C23 C22 121.8(7) . . ?
C14 C15 C16 118.6(7) . . ?
C8 C9 C10 119.8(8) . . ?
C23 C24 C25 119.0(7) . . ?
C9 C8 C7 119.8(7) . . ?
C34 C35 O3 129.6(18) . . ?

_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.770
####################################################################### 
# 
# 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_c20200819c
_database_code_depnum_ccdc_archive 'CCDC 2055351'
loop_
_audit_author_name
_audit_author_address
'Meng Xixi'
;Nankai University
China
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H31 Br Dy N5 O2, C4 H8 O'
_chemical_formula_sum            'C37 H35 Br Dy N5 O3'
_chemical_formula_weight         840.11
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.7957(8)
_cell_length_b                   14.9643(6)
_cell_length_c                   24.8780(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6997.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.1100
_cell_measurement_theta_min      1.9810
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33057
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  73.00   0.50   10.00    --   20.00  54.00 -30.00   78
  2  ω    -74.00 108.00   0.50   10.00    --   20.00  54.00  30.00  364
  3  ω    -17.00   9.00   0.50   10.00    --   20.00  54.00  90.00   52
  4  ω     83.00 108.00   0.50   10.00    --   20.00  54.00  90.00   50
  5  ω    -66.00 -39.00   0.50   10.00    --   20.00  54.00-120.00   54
  6  ω     19.00  83.00   0.50   10.00    --   20.00  54.00-120.00  128
  7  ω    -68.00 -43.00   0.50   10.00    --   20.00  54.00 -30.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0037311000
_diffrn_orient_matrix_UB_12      0.0045935000
_diffrn_orient_matrix_UB_13      0.0282512000
_diffrn_orient_matrix_UB_21      0.0098107000
_diffrn_orient_matrix_UB_22      0.0456419000
_diffrn_orient_matrix_UB_23      -0.0020271000
_diffrn_orient_matrix_UB_31      -0.0362338000
_diffrn_orient_matrix_UB_32      0.0118683000
_diffrn_orient_matrix_UB_33      -0.0034368000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3753
_reflns_number_total             6182
_reflns_odcompleteness_completeness 86.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.534
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      0.981
_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)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C34-C35
 1.5 with sigma of 0.1
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C20(H20A,H20B), C14(H14A,H14B), C8(H8A,H8B), C28(H28A,H28B),
 C21(H21A,H21B), C35(H35A,H35B), C37(H37A,H37B), C36(H36A,H36B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C17(H17), C10(H10), C3(H3), C16(H16), C12(H12), C30(H30),
 C13(H13), C33(H33), C11(H11), C26(H26), C32(H32), C23(H23), C25(H25), C5(H5),
 C4(H4), C31(H31), C24(H24)
;
_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 0.62114(2) 0.67061(2) 0.71839(2) 0.03844(15) Uani 1 1 d . . . . .
O2 O 0.6693(2) 0.6908(3) 0.6389(2) 0.0499(14) Uani 1 1 d . . . . .
O1 O 0.6228(2) 0.6069(3) 0.7992(2) 0.0460(13) Uani 1 1 d . . . . .
N3 N 0.5577(3) 0.8079(4) 0.6667(3) 0.0436(16) Uani 1 1 d . . . . .
N2 N 0.5467(3) 0.7868(4) 0.7769(3) 0.0483(17) Uani 1 1 d . . . . .
N4 N 0.7578(3) 0.6232(5) 0.7265(3) 0.0448(16) Uani 1 1 d . . . . .
N1 N 0.6954(3) 0.7708(5) 0.7811(3) 0.0494(17) Uani 1 1 d . . . . .
N5 N 0.6505(3) 0.5134(4) 0.6777(3) 0.0467(16) Uani 1 1 d . . . . .
C9 C 0.5059(4) 0.8554(5) 0.6913(4) 0.047(2) Uani 1 1 d . . . . .
C19 C 0.7617(4) 0.7438(6) 0.7959(3) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.6663(4) 0.8399(5) 0.8073(3) 0.047(2) Uani 1 1 d . . . . .
C7 C 0.5179(4) 0.7383(6) 0.8247(3) 0.055(2) Uani 1 1 d . . . . .
H7A H 0.489655 0.688426 0.811833 0.066 Uiso 1 1 calc R . . . .
H7B H 0.486016 0.778348 0.843609 0.066 Uiso 1 1 calc R . . . .
C2 C 0.6650(4) 0.6012(6) 0.8892(4) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.697214 0.556519 0.880032 0.076 Uiso 1 1 calc R . . . .
C20 C 0.7822(4) 0.6511(7) 0.7804(4) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.833613 0.646230 0.781711 0.077 Uiso 1 1 calc R . . . .
H20B H 0.762891 0.610003 0.806768 0.077 Uiso 1 1 calc R . . . .
C18 C 0.8006(5) 0.7913(7) 0.8319(4) 0.076(3) Uani 1 1 d . . . . .
H18 H 0.847079 0.774043 0.839243 0.092 Uiso 1 1 calc R . . . .
C27 C 0.7202(4) 0.6572(5) 0.6078(4) 0.056(2) Uani 1 1 d . . . . .
C22 C 0.7883(4) 0.6444(6) 0.6282(4) 0.058(2) Uani 1 1 d . . . . .
C17 C 0.7724(6) 0.8649(8) 0.8578(4) 0.078(3) Uani 1 1 d . . . . .
H17 H 0.799020 0.897323 0.882562 0.094 Uiso 1 1 calc R . . . .
C14 C 0.5906(5) 0.8644(6) 0.7924(3) 0.056(2) Uani 1 1 d . . . . .
H14A H 0.568435 0.894109 0.822737 0.067 Uiso 1 1 calc R . . . .
H14B H 0.591730 0.906477 0.762734 0.067 Uiso 1 1 calc R . . . .
C10 C 0.4706(5) 0.9268(6) 0.6676(4) 0.067(3) Uani 1 1 d . . . . .
H10 H 0.435668 0.958180 0.686144 0.080 Uiso 1 1 calc R . . . .
C6 C 0.5716(4) 0.7025(6) 0.8648(4) 0.055(2) Uani 1 1 d . . . . .
C3 C 0.6618(6) 0.6319(8) 0.9423(4) 0.078(3) Uani 1 1 d . . . . .
H3 H 0.691601 0.607357 0.968230 0.094 Uiso 1 1 calc R . . . .
C16 C 0.7039(5) 0.8885(6) 0.8458(4) 0.066(3) Uani 1 1 d . . . . .
H16 H 0.682503 0.936589 0.863153 0.079 Uiso 1 1 calc R . . . .
C8 C 0.4843(4) 0.8218(5) 0.7463(4) 0.056(2) Uani 1 1 d . . . . .
H8A H 0.462469 0.870158 0.766380 0.068 Uiso 1 1 calc R . . . .
H8B H 0.449212 0.774685 0.742288 0.068 Uiso 1 1 calc R . . . .
C29 C 0.7173(5) 0.4859(5) 0.6791(4) 0.056(2) Uani 1 1 d . . . . .
C1 C 0.6195(4) 0.6379(6) 0.8492(3) 0.0453(19) Uani 1 1 d . . . . .
C28 C 0.7637(4) 0.5262(6) 0.7221(4) 0.068(3) Uani 1 1 d . . . . .
H28A H 0.751287 0.499667 0.756386 0.082 Uiso 1 1 calc R . . . .
H28B H 0.812888 0.510900 0.714552 0.082 Uiso 1 1 calc R . . . .
C21 C 0.8027(4) 0.6709(6) 0.6852(3) 0.063(3) Uani 1 1 d . . . . .
H21A H 0.794800 0.734721 0.688736 0.075 Uiso 1 1 calc R . . . .
H21B H 0.852440 0.659591 0.693084 0.075 Uiso 1 1 calc R . . . .
C12 C 0.5406(4) 0.9018(6) 0.5887(4) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.552780 0.916098 0.553525 0.078 Uiso 1 1 calc R . . . .
C30 C 0.7445(6) 0.4183(6) 0.6460(4) 0.077(3) Uani 1 1 d . . . . .
H30 H 0.791503 0.399859 0.649290 0.092 Uiso 1 1 calc R . . . .
C13 C 0.5740(4) 0.8326(6) 0.6150(4) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.609231 0.801081 0.596862 0.070 Uiso 1 1 calc R . . . .
C33 C 0.6093(5) 0.4740(6) 0.6401(4) 0.065(3) Uani 1 1 d . . . . .
H33 H 0.562637 0.493804 0.636850 0.078 Uiso 1 1 calc R . . . .
C11 C 0.4888(5) 0.9498(6) 0.6155(4) 0.074(3) Uani 1 1 d . . . . .
H11 H 0.466271 0.997472 0.598587 0.089 Uiso 1 1 calc R . . . .
C26 C 0.7077(5) 0.6329(7) 0.5541(4) 0.072(3) Uani 1 1 d . . . . .
H26 H 0.662347 0.639270 0.539615 0.086 Uiso 1 1 calc R . . . .
C32 C 0.6309(6) 0.4073(6) 0.6063(4) 0.077(3) Uani 1 1 d . . . . .
H32 H 0.599320 0.380996 0.582270 0.092 Uiso 1 1 calc R . . . .
C23 C 0.8419(5) 0.6118(7) 0.5940(4) 0.078(3) Uani 1 1 d . . . . .
H23 H 0.887841 0.606001 0.607530 0.093 Uiso 1 1 calc R . . . .
C25 C 0.7628(6) 0.5991(7) 0.5222(4) 0.090(3) Uani 1 1 d . . . . .
H25 H 0.753449 0.583816 0.486615 0.108 Uiso 1 1 calc R . . . .
C5 C 0.5699(5) 0.7329(7) 0.9176(4) 0.077(3) Uani 1 1 d . . . . .
H5 H 0.537920 0.777513 0.927309 0.093 Uiso 1 1 calc R . . . .
C4 C 0.6156(6) 0.6970(8) 0.9560(4) 0.088(3) Uani 1 1 d . . . . .
H4 H 0.614229 0.718038 0.991130 0.105 Uiso 1 1 calc R . . . .
C31 C 0.7006(7) 0.3802(7) 0.6090(4) 0.083(3) Uani 1 1 d . . . . .
H31 H 0.717634 0.336354 0.585796 0.100 Uiso 1 1 calc R . . . .
C24 C 0.8295(6) 0.5883(8) 0.5419(5) 0.094(4) Uani 1 1 d . . . . .
H24 H 0.865699 0.565424 0.520463 0.113 Uiso 1 1 calc R . . . .
C35 C 0.6416(10) 0.400(2) 0.4429(10) 0.199(12) Uani 1 1 d D . . . .
H35A H 0.656010 0.403779 0.405512 0.239 Uiso 1 1 calc R . . . .
H35B H 0.679662 0.424615 0.464858 0.239 Uiso 1 1 calc R . . . .
O3 O 0.5583(18) 0.301(3) 0.4636(19) 0.43(3) Uani 1 1 d . . . . .
C37 C 0.5282(14) 0.384(2) 0.4667(13) 0.244(18) Uani 1 1 d . . . . .
H37A H 0.512657 0.395974 0.503212 0.292 Uiso 1 1 calc R . . . .
H37B H 0.487112 0.387499 0.443173 0.292 Uiso 1 1 calc R . . . .
C36 C 0.581(2) 0.4483(15) 0.4507(9) 0.208(10) Uani 1 1 d . . . . .
H36A H 0.566534 0.478083 0.417740 0.249 Uiso 1 1 calc R . . . .
H36B H 0.587512 0.492938 0.478472 0.249 Uiso 1 1 calc R . . . .
C34 C 0.629(3) 0.314(3) 0.4567(13) 0.32(3) Uani 1 1 d D . . . .
H34A H 0.654068 0.300368 0.489716 0.385 Uiso 1 1 calc R . . . .
H34B H 0.646564 0.275054 0.428687 0.385 Uiso 1 1 calc R . . . .
Br1 Br 0.48038(4) 0.59943(6) 0.70404(4) 0.0650(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.196(5) . ?
Dy1 O1 2.226(5) . ?
Dy1 N3 2.701(6) . ?
Dy1 N2 2.664(6) . ?
Dy1 N4 2.673(6) . ?
Dy1 N1 2.574(6) . ?
Dy1 N5 2.620(6) . ?
Dy1 Br1 2.8745(9) . ?
O2 C27 1.329(9) . ?
O1 C1 1.328(9) . ?
N3 C9 1.353(9) . ?
N3 C13 1.373(10) . ?
N2 C7 1.495(9) . ?
N2 C14 1.477(10) . ?
N2 C8 1.493(9) . ?
N4 C20 1.476(10) . ?
N4 C28 1.461(11) . ?
N4 C21 1.509(10) . ?
N1 C19 1.362(9) . ?
N1 C15 1.339(10) . ?
N5 C29 1.322(9) . ?
N5 C33 1.349(10) . ?
C9 C10 1.389(11) . ?
C9 C8 1.513(12) . ?
C19 C20 1.490(11) . ?
C19 C18 1.357(11) . ?
C15 C14 1.516(11) . ?
C15 C16 1.394(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.517(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.400(12) . ?
C2 C1 1.424(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.383(13) . ?
C27 C22 1.390(11) . ?
C27 C26 1.405(12) . ?
C22 C21 1.498(12) . ?
C22 C23 1.406(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.368(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.384(12) . ?
C6 C1 1.377(11) . ?
C6 C5 1.390(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.349(14) . ?
C16 H16 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C29 C28 1.506(11) . ?
C29 C30 1.400(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.376(10) . ?
C12 C11 1.381(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(13) . ?
C13 H13 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.366(12) . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.400(12) . ?
C32 H32 0.9300 . ?
C32 C31 1.373(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(13) . ?
C25 H25 0.9300 . ?
C25 C24 1.356(13) . ?
C5 H5 0.9300 . ?
C5 C4 1.392(13) . ?
C4 H4 0.9300 . ?
C31 H31 0.9300 . ?
C24 H24 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.36(3) . ?
C35 C34 1.35(3) . ?
O3 C37 1.36(5) . ?
O3 C34 1.35(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.44(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O1 150.10(17) . . ?
O2 Dy1 N3 69.41(19) . . ?
O2 Dy1 N2 128.20(19) . . ?
O2 Dy1 N4 73.06(18) . . ?
O2 Dy1 N1 104.03(19) . . ?
O2 Dy1 N5 71.86(19) . . ?
O2 Dy1 Br1 108.57(13) . . ?
O1 Dy1 N3 139.66(19) . . ?
O1 Dy1 N2 78.10(19) . . ?
O1 Dy1 N4 78.72(18) . . ?
O1 Dy1 N1 72.21(19) . . ?
O1 Dy1 N5 87.79(19) . . ?
O1 Dy1 Br1 88.07(12) . . ?
N3 Dy1 Br1 79.43(13) . . ?
N2 Dy1 N3 62.1(2) . . ?
N2 Dy1 N4 129.6(2) . . ?
N2 Dy1 Br1 79.98(14) . . ?
N4 Dy1 N3 131.46(19) . . ?
N4 Dy1 Br1 142.72(15) . . ?
N1 Dy1 N3 94.9(2) . . ?
N1 Dy1 N2 64.8(2) . . ?
N1 Dy1 N4 65.7(2) . . ?
N1 Dy1 N5 130.0(2) . . ?
N1 Dy1 Br1 142.17(14) . . ?
N5 Dy1 N3 126.3(2) . . ?
N5 Dy1 N2 155.2(2) . . ?
N5 Dy1 N4 65.7(2) . . ?
N5 Dy1 Br1 79.21(14) . . ?
C27 O2 Dy1 140.2(5) . . ?
C1 O1 Dy1 134.0(5) . . ?
C9 N3 Dy1 120.2(5) . . ?
C9 N3 C13 116.3(7) . . ?
C13 N3 Dy1 123.6(5) . . ?
C7 N2 Dy1 107.9(4) . . ?
C14 N2 Dy1 111.2(5) . . ?
C14 N2 C7 112.1(6) . . ?
C14 N2 C8 107.3(6) . . ?
C8 N2 Dy1 111.3(5) . . ?
C8 N2 C7 107.0(6) . . ?
C20 N4 Dy1 107.0(4) . . ?
C20 N4 C21 108.1(6) . . ?
C28 N4 Dy1 109.3(5) . . ?
C28 N4 C20 109.1(7) . . ?
C28 N4 C21 112.1(7) . . ?
C21 N4 Dy1 111.1(5) . . ?
C19 N1 Dy1 119.1(5) . . ?
C15 N1 Dy1 121.6(5) . . ?
C15 N1 C19 118.1(7) . . ?
C29 N5 Dy1 118.0(6) . . ?
C29 N5 C33 115.3(7) . . ?
C33 N5 Dy1 122.7(6) . . ?
N3 C9 C10 123.8(8) . . ?
N3 C9 C8 115.3(7) . . ?
C10 C9 C8 120.8(8) . . ?
N1 C19 C20 116.3(7) . . ?
C18 C19 N1 121.0(9) . . ?
C18 C19 C20 121.3(8) . . ?
N1 C15 C14 116.7(7) . . ?
N1 C15 C16 122.1(8) . . ?
C16 C15 C14 121.1(8) . . ?
N2 C7 H7A 108.0 . . ?
N2 C7 H7B 108.0 . . ?
N2 C7 C6 117.0(6) . . ?
H7A C7 H7B 107.3 . . ?
C6 C7 H7A 108.0 . . ?
C6 C7 H7B 108.0 . . ?
C3 C2 H2 119.8 . . ?
C3 C2 C1 120.5(9) . . ?
C1 C2 H2 119.8 . . ?
N4 C20 C19 114.7(7) . . ?
N4 C20 H20A 108.6 . . ?
N4 C20 H20B 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.3(9) . . ?
C17 C18 H18 119.3 . . ?
O2 C27 C22 120.2(8) . . ?
O2 C27 C26 122.0(8) . . ?
C22 C27 C26 117.7(8) . . ?
C27 C22 C21 118.4(8) . . ?
C27 C22 C23 119.2(9) . . ?
C23 C22 C21 122.4(8) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 C18 117.7(9) . . ?
C16 C17 H17 121.2 . . ?
N2 C14 C15 113.5(7) . . ?
N2 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.1(9) . . ?
C11 C10 H10 120.9 . . ?
C1 C6 C7 119.7(8) . . ?
C1 C6 C5 120.8(9) . . ?
C5 C6 C7 119.4(9) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(10) . . ?
C4 C3 H3 119.9 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(9) . . ?
C17 C16 H16 120.3 . . ?
N2 C8 C9 111.5(6) . . ?
N2 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N5 C29 C28 116.4(8) . . ?
N5 C29 C30 123.7(9) . . ?
C30 C29 C28 119.7(9) . . ?
O1 C1 C2 119.5(7) . . ?
O1 C1 C6 122.8(7) . . ?
C6 C1 C2 117.8(8) . . ?
N4 C28 C29 114.1(7) . . ?
N4 C28 H28A 108.7 . . ?
N4 C28 H28B 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N4 C21 H21A 108.6 . . ?
N4 C21 H21B 108.6 . . ?
C22 C21 N4 114.7(7) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 118.9(9) . . ?
C11 C12 H12 120.5 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.7(10) . . ?
C31 C30 H30 120.7 . . ?
N3 C13 C12 123.1(8) . . ?
N3 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N5 C33 H33 117.4 . . ?
N5 C33 C32 125.1(9) . . ?
C32 C33 H33 117.4 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(9) . . ?
C12 C11 H11 120.1 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.6(9) . . ?
C25 C26 H26 119.7 . . ?
C33 C32 H32 121.0 . . ?
C33 C32 C31 118.0(10) . . ?
C31 C32 H32 121.0 . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.8(10) . . ?
C24 C23 H23 118.6 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(11) . . ?
C24 C25 H25 119.3 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.5(10) . . ?
C4 C5 H5 119.8 . . ?
C3 C4 C5 120.2(10) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C30 C31 C32 119.1(10) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.2(10) . . ?
C25 C24 H24 120.9 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C34 C35 C36 109(2) . . ?
C34 O3 C37 106(4) . . ?
O3 C37 H37A 110.1 . . ?
O3 C37 H37B 110.1 . . ?
O3 C37 C36 108(2) . . ?
H37A C37 H37B 108.5 . . ?
C36 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
C35 C36 C37 105(2) . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
C37 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C35 C34 O3 110(4) . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
O3 C34 H34A 109.7 . . ?
O3 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.976
_oxdiff_exptl_absorpt_empirical_full_min 0.498
