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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1991398'
loop_
_audit_author_name
_audit_author_address
'Zihan Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H42 Cl Dy F3 N2 O5, C24 H20 B, C4 H8 O'
_chemical_formula_sum            'C52 H70 B Cl Dy F3 N2 O6'
_chemical_formula_weight         1084.86
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.972(2)
_cell_length_b                   23.064(4)
_cell_length_c                   17.494(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.213(2)
_cell_angle_gamma                90
_cell_volume                     5073.7(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.617
_cell_measurement_theta_min      2.402
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0631 before and 0.0414 after correction.
The Ratio of minimum to maximum transmission is 0.8590.
The λ/2 correction factor is 0.0015.
;
_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    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54309
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.675
_diffrn_reflns_theta_min         1.490
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9469
_reflns_number_total             11761
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.105
_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)+(0.0307P)²+13.3826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C20(H20a,H20b), C13(H13a,H13b), C11(H11a,H11b), C18(H18a,
 H18b), C16(H16a,H16b), C9(H9a,H9b), C12(H12a,H12b), C10(H10a,H10b), C5(H5a,
 H5b), C21(H21a,H21b), C8(H8a,H8b), C15(H15a,H15b), C17(H17a,H17b), C19(H19a,
 H19b), C6(H6a,H6b), C24(H24a,H24b), C22(H22a,H22b), C7(H7a,H7b), C23(H23a,
 H23b), C03J(H03a,H03b), C03K(H03c,H03d), C03M(H03e,H03f), C03N(H03g,H03h)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C33(H33), C26(H26), C25(H25), C27(H27), C47(H47), C29(H29),
 C39(H39), C32(H32), C41(H41), C30(H30), C31(H31), C35(H35), C44(H44), C48(H48),
  C45(H45), C36(H36), C38(H38), C37(H37), C42(H42), C43(H43)
;
_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 0.39481(2) 0.11186(2) 0.13876(2) 0.02650(6) Uani 1 1 d . . . . .
Cl1 Cl 0.41965(8) 0.10679(4) -0.00458(5) 0.0356(2) Uani 1 1 d . . . . .
F2 F 0.5238(5) 0.1680(3) 0.4794(2) 0.140(2) Uani 1 1 d . . . . .
F1 F 0.4658(5) 0.2317(2) 0.3974(4) 0.182(3) Uani 1 1 d . . . . .
F3 F 0.5930(4) 0.1807(4) 0.3874(4) 0.211(4) Uani 1 1 d . . . . .
O4 O 0.5286(2) 0.03938(11) 0.17775(16) 0.0327(6) Uani 1 1 d . . . . .
O2 O 0.2065(2) 0.12981(11) 0.08383(15) 0.0310(6) Uani 1 1 d . . . . .
O3 O 0.3090(2) 0.01796(11) 0.10452(17) 0.0355(6) Uani 1 1 d . . . . .
O5 O 0.5694(2) 0.15979(12) 0.16340(19) 0.0426(7) Uani 1 1 d . . . . .
O1 O 0.3660(2) 0.21390(12) 0.12924(16) 0.0385(6) Uani 1 1 d . . . . .
N1 N 0.3428(3) 0.09107(17) 0.2551(2) 0.0460(9) Uani 1 1 d . . . . .
N2 N 0.4140(3) 0.12830(17) 0.2786(2) 0.0476(10) Uani 1 1 d . . . . .
C14 C 0.1641(3) -0.04673(19) 0.0670(3) 0.0428(10) Uani 1 1 d . . . . .
H14A H 0.1449 -0.0833 0.0897 0.051 Uiso 1 1 calc R . . . .
H14B H 0.0987 -0.0289 0.0340 0.051 Uiso 1 1 calc R . . . .
C20 C 0.6117(3) 0.02568(18) 0.1373(3) 0.0400(9) Uani 1 1 d . . . . .
H20A H 0.6447 0.0616 0.1232 0.048 Uiso 1 1 calc R . . . .
H20B H 0.5823 0.0032 0.0886 0.048 Uiso 1 1 calc R . . . .
C13 C 0.2202(3) -0.00531(18) 0.1318(2) 0.0356(9) Uani 1 1 d . . . . .
H13A H 0.1717 0.0261 0.1393 0.043 Uiso 1 1 calc R . . . .
H13B H 0.2458 -0.0262 0.1824 0.043 Uiso 1 1 calc R . . . .
C11 C 0.0572(3) 0.16354(18) -0.0104(3) 0.0401(9) Uani 1 1 d . . . . .
H11A H -0.0059 0.1507 -0.0511 0.048 Uiso 1 1 calc R . . . .
H11B H 0.0828 0.2008 -0.0268 0.048 Uiso 1 1 calc R . . . .
C18 C 0.6202(4) -0.0451(2) 0.2349(4) 0.0629(15) Uani 1 1 d . . . . .
H18A H 0.5897 -0.0789 0.2022 0.075 Uiso 1 1 calc R . . . .
H18B H 0.6601 -0.0589 0.2875 0.075 Uiso 1 1 calc R . . . .
C16 C 0.3434(4) -0.0288(2) 0.0624(3) 0.0508(12) Uani 1 1 d . . . . .
H16A H 0.3890 -0.0562 0.0994 0.061 Uiso 1 1 calc R . . . .
H16B H 0.3839 -0.0138 0.0255 0.061 Uiso 1 1 calc R . . . .
C9 C 0.1395(3) 0.15960(19) 0.1278(2) 0.0392(9) Uani 1 1 d . . . . .
H9A H 0.1713 0.1973 0.1481 0.047 Uiso 1 1 calc R . . . .
H9B H 0.1312 0.1357 0.1729 0.047 Uiso 1 1 calc R . . . .
C12 C 0.1436(3) 0.11817(18) 0.0042(2) 0.0366(9) Uani 1 1 d . . . . .
H12A H 0.1128 0.0787 0.0004 0.044 Uiso 1 1 calc R . . . .
H12B H 0.1876 0.1218 -0.0344 0.044 Uiso 1 1 calc R . . . .
C10 C 0.0325(3) 0.1687(2) 0.0695(3) 0.0477(11) Uani 1 1 d . . . . .
H10A H -0.0193 0.1388 0.0762 0.057 Uiso 1 1 calc R . . . .
H10B H 0.0032 0.2075 0.0764 0.057 Uiso 1 1 calc R . . . .
C2 C 0.4278(4) 0.1357(2) 0.3560(3) 0.0494(11) Uani 1 1 d . . . . .
C5 C 0.3871(4) 0.2547(2) 0.1948(3) 0.0555(13) Uani 1 1 d . . . . .
H5A H 0.4646 0.2587 0.2175 0.067 Uiso 1 1 calc R . . . .
H5B H 0.3534 0.2414 0.2368 0.067 Uiso 1 1 calc R . . . .
C21 C 0.6513(4) 0.1587(2) 0.2362(3) 0.0600(14) Uani 1 1 d . . . . .
H21A H 0.6509 0.1211 0.2635 0.072 Uiso 1 1 calc R . . . .
H21B H 0.6402 0.1902 0.2717 0.072 Uiso 1 1 calc R . . . .
C8 C 0.3262(4) 0.24574(19) 0.0560(3) 0.0519(12) Uani 1 1 d . . . . .
H8A H 0.2496 0.2378 0.0339 0.062 Uiso 1 1 calc R . . . .
H8B H 0.3659 0.2351 0.0165 0.062 Uiso 1 1 calc R . . . .
C15 C 0.2451(4) -0.0576(3) 0.0190(3) 0.0618(14) Uani 1 1 d . . . . .
H15A H 0.2571 -0.0997 0.0143 0.074 Uiso 1 1 calc R . . . .
H15B H 0.2204 -0.0410 -0.0346 0.074 Uiso 1 1 calc R . . . .
C17 C 0.5344(4) -0.0024(2) 0.2419(3) 0.0484(11) Uani 1 1 d . . . . .
H17A H 0.4654 -0.0224 0.2361 0.058 Uiso 1 1 calc R . . . .
H17B H 0.5532 0.0174 0.2937 0.058 Uiso 1 1 calc R . . . .
C19 C 0.6913(4) -0.0096(2) 0.1952(4) 0.0614(14) Uani 1 1 d . . . . .
H19A H 0.7405 0.0154 0.2336 0.074 Uiso 1 1 calc R . . . .
H19B H 0.7331 -0.0349 0.1683 0.074 Uiso 1 1 calc R . . . .
C6 C 0.3402(6) 0.3111(2) 0.1611(4) 0.085(2) Uani 1 1 d . . . . .
H6A H 0.2660 0.3151 0.1659 0.102 Uiso 1 1 calc R . . . .
H6B H 0.3826 0.3442 0.1880 0.102 Uiso 1 1 calc R . . . .
C3 C 0.3574(5) 0.1002(2) 0.3819(3) 0.0609(14) Uani 1 1 d . . . . .
H3 H 0.3487 0.0960 0.4340 0.073 Uiso 1 1 calc R . . . .
C4 C 0.3028(5) 0.0721(2) 0.3145(3) 0.0594(13) Uani 1 1 d . . . . .
H4 H 0.2474 0.0445 0.3107 0.071 Uiso 1 1 calc R . . . .
C1 C 0.5033(5) 0.1789(3) 0.4031(3) 0.0728(18) Uani 1 1 d . . . . .
C24 C 0.6077(4) 0.1979(3) 0.1113(4) 0.0714(17) Uani 1 1 d . . . . .
H24A H 0.5775 0.2372 0.1123 0.086 Uiso 1 1 calc R . . . .
H24B H 0.5873 0.1830 0.0566 0.086 Uiso 1 1 calc R . . . .
C22 C 0.7536(4) 0.1668(3) 0.2135(5) 0.090(2) Uani 1 1 d . . . . .
H22A H 0.8050 0.1887 0.2545 0.108 Uiso 1 1 calc R . . . .
H22B H 0.7853 0.1290 0.2054 0.108 Uiso 1 1 calc R . . . .
C7 C 0.3439(6) 0.3081(2) 0.0792(4) 0.085(2) Uani 1 1 d . . . . .
H7A H 0.4139 0.3214 0.0728 0.102 Uiso 1 1 calc R . . . .
H7B H 0.2878 0.3327 0.0462 0.102 Uiso 1 1 calc R . . . .
C23 C 0.7249(5) 0.1994(4) 0.1405(5) 0.097(3) Uani 1 1 d . . . . .
H23A H 0.7587 0.1820 0.1010 0.117 Uiso 1 1 calc R . . . .
H23B H 0.7497 0.2400 0.1497 0.117 Uiso 1 1 calc R . . . .
C34 C 0.9809(3) 0.43322(17) 0.2210(2) 0.0351(8) Uani 1 1 d . . . . .
C33 C 1.0044(3) 0.45401(18) 0.2986(3) 0.0375(9) Uani 1 1 d . . . . .
H33 H 1.0072 0.4271 0.3402 0.045 Uiso 1 1 calc R . . . .
C28 C 1.0411(3) 0.32081(16) 0.2549(2) 0.0301(8) Uani 1 1 d . . . . .
C26 C 1.0966(4) 0.22187(18) 0.2981(2) 0.0415(10) Uani 1 1 d . . . . .
H26 H 1.0794 0.1818 0.2984 0.050 Uiso 1 1 calc R . . . .
C46 C 0.8348(3) 0.35710(18) 0.2267(3) 0.0378(9) Uani 1 1 d . . . . .
C25 C 1.1955(4) 0.2410(2) 0.3388(3) 0.0447(10) Uani 1 1 d . . . . .
H25 H 1.2466 0.2146 0.3677 0.054 Uiso 1 1 calc R . . . .
C27 C 1.0221(3) 0.26085(18) 0.2566(2) 0.0372(9) Uani 1 1 d . . . . .
H27 H 0.9552 0.2464 0.2281 0.045 Uiso 1 1 calc R . . . .
C47 C 0.8195(3) 0.32541(18) 0.2915(3) 0.0411(10) Uani 1 1 d . . . . .
H47 H 0.8779 0.3049 0.3234 0.049 Uiso 1 1 calc R . . . .
C29 C 1.1431(3) 0.33784(18) 0.2956(2) 0.0359(8) Uani 1 1 d . . . . .
H29 H 1.1614 0.3777 0.2952 0.043 Uiso 1 1 calc R . . . .
C40 C 0.9418(3) 0.34686(17) 0.1101(2) 0.0374(9) Uani 1 1 d . . . . .
C39 C 1.0308(4) 0.3539(2) 0.0789(3) 0.0494(11) Uani 1 1 d . . . . .
H39 H 1.0933 0.3706 0.1113 0.059 Uiso 1 1 calc R . . . .
C32 C 1.0237(3) 0.51211(19) 0.3178(3) 0.0438(10) Uani 1 1 d . . . . .
H32 H 1.0390 0.5240 0.3713 0.053 Uiso 1 1 calc R . . . .
C41 C 0.8542(4) 0.32072(19) 0.0585(3) 0.0450(10) Uani 1 1 d . . . . .
H41 H 0.7915 0.3144 0.0762 0.054 Uiso 1 1 calc R . . . .
C30 C 1.2192(3) 0.2993(2) 0.3369(3) 0.0432(10) Uani 1 1 d . . . . .
H30 H 1.2875 0.3131 0.3637 0.052 Uiso 1 1 calc R . . . .
C31 C 1.0207(4) 0.5525(2) 0.2591(3) 0.0500(12) Uani 1 1 d . . . . .
H31 H 1.0335 0.5924 0.2716 0.060 Uiso 1 1 calc R . . . .
C35 C 0.9798(4) 0.4753(2) 0.1639(3) 0.0525(12) Uani 1 1 d . . . . .
H35 H 0.9657 0.4637 0.1102 0.063 Uiso 1 1 calc R . . . .
C44 C 0.6456(4) 0.3827(2) 0.2005(3) 0.0565(13) Uani 1 1 d . . . . .
H44 H 0.5863 0.4022 0.1681 0.068 Uiso 1 1 calc R . . . .
C48 C 0.7212(4) 0.3229(2) 0.3105(3) 0.0531(12) Uani 1 1 d . . . . .
H48 H 0.7140 0.3013 0.3552 0.064 Uiso 1 1 calc R . . . .
C45 C 0.7439(4) 0.3855(2) 0.1827(3) 0.0487(11) Uani 1 1 d . . . . .
H45 H 0.7500 0.4078 0.1384 0.058 Uiso 1 1 calc R . . . .
C36 C 0.9987(5) 0.5339(2) 0.1825(3) 0.0598(14) Uani 1 1 d . . . . .
H36 H 0.9962 0.5612 0.1414 0.072 Uiso 1 1 calc R . . . .
C38 C 1.0314(5) 0.3374(2) 0.0025(3) 0.0591(13) Uani 1 1 d . . . . .
H38 H 1.0931 0.3439 -0.0164 0.071 Uiso 1 1 calc R . . . .
C37 C 0.9433(5) 0.3116(2) -0.0458(3) 0.0579(14) Uani 1 1 d . . . . .
H37 H 0.9439 0.2997 -0.0977 0.069 Uiso 1 1 calc R . . . .
C42 C 0.8552(4) 0.3036(2) -0.0176(3) 0.0557(13) Uani 1 1 d . . . . .
H42 H 0.7937 0.2861 -0.0504 0.067 Uiso 1 1 calc R . . . .
C43 C 0.6342(4) 0.3517(2) 0.2648(4) 0.0593(15) Uani 1 1 d . . . . .
H43 H 0.5673 0.3500 0.2778 0.071 Uiso 1 1 calc R . . . .
B1 B 0.9501(4) 0.3641(2) 0.2030(3) 0.0346(9) Uani 1 1 d . . . . .
O6 O 0.6691(5) -0.0414(2) 0.4441(3) 0.0948(15) Uani 1 1 d . . . . .
C03J C 0.6338(9) 0.0127(4) 0.4697(5) 0.125(4) Uani 1 1 d . . . . .
H03A H 0.6413 0.0130 0.5274 0.150 Uiso 1 1 calc R . . . .
H03B H 0.5589 0.0208 0.4424 0.150 Uiso 1 1 calc R . . . .
C03K C 0.7076(13) 0.0550(5) 0.4464(6) 0.174(6) Uani 1 1 d . . . . .
H03C H 0.6722 0.0734 0.3956 0.208 Uiso 1 1 calc R . . . .
H03D H 0.7267 0.0858 0.4868 0.208 Uiso 1 1 calc R . . . .
C03M C 0.7775(9) -0.0313(5) 0.4613(7) 0.132(4) Uani 1 1 d . . . . .
H03E H 0.8114 -0.0601 0.4334 0.159 Uiso 1 1 calc R . . . .
H03F H 0.8078 -0.0363 0.5186 0.159 Uiso 1 1 calc R . . . .
C03N C 0.8012(11) 0.0256(9) 0.4387(9) 0.206(9) Uani 1 1 d . . . . .
H03G H 0.8660 0.0416 0.4748 0.247 Uiso 1 1 calc R . . . .
H03H H 0.8092 0.0267 0.3839 0.247 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 Cl1 2.6082(10) . ?
Dy1 O4 2.385(3) . ?
Dy1 O2 2.431(3) . ?
Dy1 O3 2.441(3) . ?
Dy1 O5 2.461(3) . ?
Dy1 O1 2.382(3) . ?
Dy1 N1 2.346(3) . ?
Dy1 N2 2.426(4) . ?
F2 C1 1.320(7) . ?
F1 C1 1.307(8) . ?
F3 C1 1.260(7) . ?
O4 C20 1.463(5) . ?
O4 C17 1.467(5) . ?
O2 C9 1.465(4) . ?
O2 C12 1.456(4) . ?
O3 C13 1.453(4) . ?
O3 C16 1.439(5) . ?
O5 C21 1.444(6) . ?
O5 C24 1.439(6) . ?
O1 C5 1.457(5) . ?
O1 C8 1.457(5) . ?
N1 N2 1.254(6) . ?
N1 C4 1.342(6) . ?
N2 C2 1.334(6) . ?
C14 C13 1.525(6) . ?
C14 C15 1.519(6) . ?
C20 C19 1.497(6) . ?
C11 C12 1.508(5) . ?
C11 C10 1.514(6) . ?
C18 C17 1.514(7) . ?
C18 C19 1.523(7) . ?
C16 C15 1.472(6) . ?
C9 C10 1.522(6) . ?
C2 C3 1.383(7) . ?
C2 C1 1.494(8) . ?
C5 C6 1.494(7) . ?
C21 C22 1.487(8) . ?
C8 C7 1.497(7) . ?
C6 C7 1.447(9) . ?
C3 C4 1.379(7) . ?
C24 C23 1.481(8) . ?
C22 C23 1.449(10) . ?
C34 C33 1.402(6) . ?
C34 C35 1.390(6) . ?
C34 B1 1.655(6) . ?
C33 C32 1.389(6) . ?
C28 C27 1.406(5) . ?
C28 C29 1.396(5) . ?
C28 B1 1.639(6) . ?
C26 C25 1.379(6) . ?
C26 C27 1.387(6) . ?
C46 C47 1.403(6) . ?
C46 C45 1.402(6) . ?
C46 B1 1.654(6) . ?
C25 C30 1.381(6) . ?
C47 C48 1.396(6) . ?
C29 C30 1.391(6) . ?
C40 C39 1.402(6) . ?
C40 C41 1.402(6) . ?
C40 B1 1.651(6) . ?
C39 C38 1.392(6) . ?
C32 C31 1.379(7) . ?
C41 C42 1.392(6) . ?
C31 C36 1.370(7) . ?
C35 C36 1.399(7) . ?
C44 C45 1.385(7) . ?
C44 C43 1.372(8) . ?
C48 C43 1.382(8) . ?
C38 C37 1.378(8) . ?
C37 C42 1.364(8) . ?
O6 C03J 1.438(9) . ?
O6 C03M 1.385(11) . ?
C03J C03K 1.492(13) . ?
C03K C03N 1.426(18) . ?
C03M C03N 1.426(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 Cl1 89.46(7) . . ?
O4 Dy1 O2 145.31(9) . . ?
O4 Dy1 O3 72.80(9) . . ?
O4 Dy1 O5 72.01(9) . . ?
O4 Dy1 N2 86.20(10) . . ?
O2 Dy1 Cl1 88.68(6) . . ?
O2 Dy1 O3 72.59(9) . . ?
O2 Dy1 O5 141.71(9) . . ?
O3 Dy1 Cl1 83.16(7) . . ?
O3 Dy1 O5 141.80(9) . . ?
O5 Dy1 Cl1 82.12(8) . . ?
O1 Dy1 Cl1 91.80(7) . . ?
O1 Dy1 O4 143.41(9) . . ?
O1 Dy1 O2 71.27(9) . . ?
O1 Dy1 O3 143.60(10) . . ?
O1 Dy1 O5 71.96(10) . . ?
O1 Dy1 N2 83.78(11) . . ?
N1 Dy1 Cl1 162.72(11) . . ?
N1 Dy1 O4 87.29(11) . . ?
N1 Dy1 O2 84.41(12) . . ?
N1 Dy1 O3 79.67(13) . . ?
N1 Dy1 O5 112.84(13) . . ?
N1 Dy1 O1 100.89(12) . . ?
N1 Dy1 N2 30.42(14) . . ?
N2 Dy1 Cl1 165.86(11) . . ?
N2 Dy1 O2 102.50(11) . . ?
N2 Dy1 O3 108.28(13) . . ?
N2 Dy1 O5 83.73(13) . . ?
C20 O4 Dy1 125.7(2) . . ?
C20 O4 C17 108.8(3) . . ?
C17 O4 Dy1 125.2(2) . . ?
C9 O2 Dy1 122.7(2) . . ?
C12 O2 Dy1 128.3(2) . . ?
C12 O2 C9 108.9(3) . . ?
C13 O3 Dy1 126.7(2) . . ?
C16 O3 Dy1 127.7(2) . . ?
C16 O3 C13 105.2(3) . . ?
C21 O5 Dy1 126.4(3) . . ?
C24 O5 Dy1 127.5(3) . . ?
C24 O5 C21 105.9(4) . . ?
C5 O1 Dy1 126.0(3) . . ?
C5 O1 C8 108.9(3) . . ?
C8 O1 Dy1 125.1(2) . . ?
N2 N1 Dy1 78.3(2) . . ?
N2 N1 C4 111.4(4) . . ?
C4 N1 Dy1 170.2(4) . . ?
N1 N2 Dy1 71.3(2) . . ?
N1 N2 C2 108.9(4) . . ?
C2 N2 Dy1 177.7(3) . . ?
C15 C14 C13 104.2(3) . . ?
O4 C20 C19 104.9(4) . . ?
O3 C13 C14 105.0(3) . . ?
C12 C11 C10 102.5(3) . . ?
C17 C18 C19 103.1(4) . . ?
O3 C16 C15 105.3(4) . . ?
O2 C9 C10 105.9(3) . . ?
O2 C12 C11 104.6(3) . . ?
C11 C10 C9 104.0(3) . . ?
N2 C2 C3 108.8(5) . . ?
N2 C2 C1 123.5(5) . . ?
C3 C2 C1 127.7(5) . . ?
O1 C5 C6 105.8(4) . . ?
O5 C21 C22 105.9(5) . . ?
O1 C8 C7 104.4(4) . . ?
C16 C15 C14 105.7(4) . . ?
O4 C17 C18 105.4(4) . . ?
C20 C19 C18 102.0(4) . . ?
C7 C6 C5 103.9(5) . . ?
C4 C3 C2 103.9(4) . . ?
N1 C4 C3 107.1(5) . . ?
F2 C1 C2 111.8(6) . . ?
F1 C1 F2 103.5(6) . . ?
F1 C1 C2 113.5(5) . . ?
F3 C1 F2 105.0(6) . . ?
F3 C1 F1 107.4(8) . . ?
F3 C1 C2 114.7(5) . . ?
O5 C24 C23 106.3(5) . . ?
C23 C22 C21 104.4(5) . . ?
C6 C7 C8 105.9(5) . . ?
C22 C23 C24 108.1(5) . . ?
C33 C34 B1 119.9(4) . . ?
C35 C34 C33 114.8(4) . . ?
C35 C34 B1 125.2(4) . . ?
C32 C33 C34 123.1(4) . . ?
C27 C28 B1 120.3(3) . . ?
C29 C28 C27 114.5(4) . . ?
C29 C28 B1 125.1(3) . . ?
C25 C26 C27 120.2(4) . . ?
C47 C46 B1 124.7(4) . . ?
C45 C46 C47 114.8(4) . . ?
C45 C46 B1 120.5(4) . . ?
C26 C25 C30 119.0(4) . . ?
C26 C27 C28 123.1(4) . . ?
C48 C47 C46 122.2(4) . . ?
C30 C29 C28 123.2(4) . . ?
C39 C40 C41 114.4(4) . . ?
C39 C40 B1 119.6(4) . . ?
C41 C40 B1 125.8(4) . . ?
C38 C39 C40 122.8(5) . . ?
C31 C32 C33 120.2(4) . . ?
C42 C41 C40 122.8(5) . . ?
C25 C30 C29 120.0(4) . . ?
C36 C31 C32 118.5(4) . . ?
C34 C35 C36 122.5(5) . . ?
C43 C44 C45 119.9(5) . . ?
C43 C48 C47 120.4(5) . . ?
C44 C45 C46 123.5(5) . . ?
C31 C36 C35 120.9(5) . . ?
C37 C38 C39 120.5(5) . . ?
C42 C37 C38 118.6(5) . . ?
C37 C42 C41 120.8(5) . . ?
C44 C43 C48 119.2(5) . . ?
C34 B1 C46 103.7(3) . . ?
C28 B1 C34 112.0(3) . . ?
C28 B1 C46 112.0(3) . . ?
C28 B1 C40 105.2(3) . . ?
C40 B1 C34 111.9(3) . . ?
C40 B1 C46 112.2(3) . . ?
C03M O6 C03J 99.8(7) . . ?
O6 C03J C03K 102.0(8) . . ?
C03N C03K C03J 109.5(11) . . ?
O6 C03M C03N 111.8(10) . . ?
C03K C03N C03M 99.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O4 C20 C19 164.7(3) . . . . ?
Dy1 O4 C17 C18 170.7(3) . . . . ?
Dy1 O2 C9 C10 172.9(3) . . . . ?
Dy1 O2 C12 C11 -150.5(2) . . . . ?
Dy1 O3 C13 C14 152.8(3) . . . . ?
Dy1 O3 C16 C15 -148.4(3) . . . . ?
Dy1 O5 C21 C22 153.0(3) . . . . ?
Dy1 O5 C24 C23 -161.7(4) . . . . ?
Dy1 O1 C5 C6 -171.0(4) . . . . ?
Dy1 O1 C8 C7 -168.4(4) . . . . ?
Dy1 N1 N2 C2 -177.5(3) . . . . ?
O4 C20 C19 C18 36.5(5) . . . . ?
O2 C9 C10 C11 -20.2(4) . . . . ?
O3 C16 C15 C14 -27.6(6) . . . . ?
O5 C21 C22 C23 27.3(7) . . . . ?
O5 C24 C23 C22 -5.4(8) . . . . ?
O1 C5 C6 C7 -27.3(7) . . . . ?
O1 C8 C7 C6 -27.9(7) . . . . ?
N1 N2 C2 C3 -0.8(5) . . . . ?
N1 N2 C2 C1 -177.2(5) . . . . ?
N2 N1 C4 C3 -1.2(6) . . . . ?
N2 C2 C3 C4 0.0(6) . . . . ?
N2 C2 C1 F2 -163.2(5) . . . . ?
N2 C2 C1 F1 80.1(7) . . . . ?
N2 C2 C1 F3 -43.8(9) . . . . ?
C20 O4 C17 C18 -4.0(5) . . . . ?
C13 O3 C16 C15 39.1(5) . . . . ?
C13 C14 C15 C16 6.3(6) . . . . ?
C16 O3 C13 C14 -34.6(4) . . . . ?
C9 O2 C12 C11 25.0(4) . . . . ?
C12 O2 C9 C10 -2.9(4) . . . . ?
C12 C11 C10 C9 34.7(4) . . . . ?
C10 C11 C12 O2 -36.8(4) . . . . ?
C2 C3 C4 N1 0.7(6) . . . . ?
C5 O1 C8 C7 10.4(6) . . . . ?
C5 C6 C7 C8 34.0(7) . . . . ?
C21 O5 C24 C23 22.6(6) . . . . ?
C21 C22 C23 C24 -13.3(8) . . . . ?
C8 O1 C5 C6 10.2(6) . . . . ?
C15 C14 C13 O3 16.8(5) . . . . ?
C17 O4 C20 C19 -20.7(5) . . . . ?
C17 C18 C19 C20 -38.6(6) . . . . ?
C19 C18 C17 O4 26.6(5) . . . . ?
C3 C2 C1 F2 21.0(9) . . . . ?
C3 C2 C1 F1 -95.6(8) . . . . ?
C3 C2 C1 F3 140.4(7) . . . . ?
C4 N1 N2 Dy1 178.8(4) . . . . ?
C4 N1 N2 C2 1.3(5) . . . . ?
C1 C2 C3 C4 176.3(5) . . . . ?
C24 O5 C21 C22 -31.2(5) . . . . ?
C34 C33 C32 C31 -0.2(6) . . . . ?
C34 C35 C36 C31 0.8(8) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
C33 C34 B1 C28 -54.2(5) . . . . ?
C33 C34 B1 C46 66.7(4) . . . . ?
C33 C34 B1 C40 -172.1(4) . . . . ?
C33 C32 C31 C36 -0.2(7) . . . . ?
C28 C29 C30 C25 0.1(6) . . . . ?
C26 C25 C30 C29 1.3(6) . . . . ?
C46 C47 C48 C43 0.7(7) . . . . ?
C25 C26 C27 C28 -1.5(6) . . . . ?
C27 C28 C29 C30 -1.9(6) . . . . ?
C27 C28 B1 C34 170.6(3) . . . . ?
C27 C28 B1 C46 54.5(5) . . . . ?
C27 C28 B1 C40 -67.6(4) . . . . ?
C27 C26 C25 C30 -0.6(6) . . . . ?
C47 C46 C45 C44 -0.4(6) . . . . ?
C47 C46 B1 C34 -111.2(4) . . . . ?
C47 C46 B1 C28 9.7(5) . . . . ?
C47 C46 B1 C40 127.8(4) . . . . ?
C47 C48 C43 C44 0.0(7) . . . . ?
C29 C28 C27 C26 2.6(6) . . . . ?
C29 C28 B1 C34 -13.7(5) . . . . ?
C29 C28 B1 C46 -129.8(4) . . . . ?
C29 C28 B1 C40 108.0(4) . . . . ?
C40 C39 C38 C37 -1.6(8) . . . . ?
C40 C41 C42 C37 0.0(7) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C39 C40 B1 C34 59.8(5) . . . . ?
C39 C40 B1 C28 -62.0(5) . . . . ?
C39 C40 B1 C46 176.0(4) . . . . ?
C39 C38 C37 C42 1.1(8) . . . . ?
C32 C31 C36 C35 -0.1(8) . . . . ?
C41 C40 C39 C38 1.2(7) . . . . ?
C41 C40 B1 C34 -125.6(4) . . . . ?
C41 C40 B1 C28 112.6(4) . . . . ?
C41 C40 B1 C46 -9.4(6) . . . . ?
C35 C34 C33 C32 0.9(6) . . . . ?
C35 C34 B1 C28 129.9(4) . . . . ?
C35 C34 B1 C46 -109.2(5) . . . . ?
C35 C34 B1 C40 12.1(6) . . . . ?
C45 C46 C47 C48 -0.5(6) . . . . ?
C45 C46 B1 C34 66.5(5) . . . . ?
C45 C46 B1 C28 -172.6(4) . . . . ?
C45 C46 B1 C40 -54.6(5) . . . . ?
C45 C44 C43 C48 -0.9(7) . . . . ?
C38 C37 C42 C41 -0.3(8) . . . . ?
C43 C44 C45 C46 1.1(7) . . . . ?
B1 C34 C33 C32 -175.4(4) . . . . ?
B1 C34 C35 C36 174.9(5) . . . . ?
B1 C28 C27 C26 178.7(4) . . . . ?
B1 C28 C29 C30 -177.8(4) . . . . ?
B1 C46 C47 C48 177.3(4) . . . . ?
B1 C46 C45 C44 -178.3(4) . . . . ?
B1 C40 C39 C38 176.4(4) . . . . ?
B1 C40 C41 C42 -175.3(4) . . . . ?
O6 C03J C03K C03N -22.1(13) . . . . ?
O6 C03M C03N C03K 28.5(15) . . . . ?
C03J O6 C03M C03N -43.0(12) . . . . ?
C03J C03K C03N C03M -2.3(15) . . . . ?
C03M O6 C03J C03K 36.8(9) . . . . ?

_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_9
_database_code_depnum_ccdc_archive 'CCDC 1991406'
loop_
_audit_author_name
_audit_author_address
'Zihan Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H31 Dy N9, C24 H20 B, C5 H5 N, C2 H2 N'
_chemical_formula_sum            'C62 H58 B Dy N11'
_chemical_formula_weight         1130.50
_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'
B B 0.0013 0.0007 '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'

_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                   9.619(3)
_cell_length_b                   30.938(8)
_cell_length_c                   18.634(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.845(4)
_cell_angle_gamma                90
_cell_volume                     5526(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7685
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.777
_cell_measurement_theta_min      2.193
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0742 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.8464.
The λ/2 correction factor is 0.0015.
;
_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    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33129
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.464
_diffrn_reflns_theta_min         1.713
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8454
_reflns_number_total             11283
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.035
_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)+(0.0382P)²+2.6894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C19(H19), C12(H12), C11(H11), C22(H22), C1(H1), C3(H3), C20(H20),
 C13(H13), C01R(H01R), C30(H30), C18(H18), C26(H26), C2(H2), C6(H6), C14(H14),
 C21(H21), C15(H15), C27(H27), C10(H10), C7(H7), C25(H25), C17(H17), C29(H29),
 C23(H23), C5(H5), C24(H24), C4(H4), C28(H28), C9(H9), C8(H8), C32(H32),
 C42(H42), C44(H44), C34(H34), C54(H54), C36(H36), C47(H47), C48(H48), C46(H46),
  C33(H33), C45(H45), C41(H41), C53(H53), C38(H38), C35(H35), C50(H50),
 C39(H39), C40(H40), C52(H52), C51(H51), C55(H55), C56(H56), C57(H57), C59(H59),
  C58(H58), C60(H60), C61(H61)
;
_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 0.97625(2) 0.34683(2) 0.31007(2) 0.02313(6) Uani 1 1 d . . . . .
N3 N 1.1265(3) 0.39361(11) 0.25265(17) 0.0293(8) Uani 1 1 d . . . . .
N9 N 0.9734(3) 0.28471(10) 0.21777(16) 0.0267(7) Uani 1 1 d . . . . .
N5 N 1.1071(3) 0.28325(10) 0.37330(17) 0.0278(7) Uani 1 1 d . . . . .
N7 N 0.8649(3) 0.41909(11) 0.33378(17) 0.0290(8) Uani 1 1 d . . . . .
N6 N 1.1219(3) 0.37504(10) 0.42621(18) 0.0296(8) Uani 1 1 d . . . . .
N1 N 0.8155(3) 0.33022(11) 0.39839(17) 0.0294(8) Uani 1 1 d . . . . .
N4 N 1.1983(3) 0.35561(11) 0.26282(18) 0.0310(8) Uani 1 1 d . . . . .
N2 N 0.7636(3) 0.31154(11) 0.33470(17) 0.0284(7) Uani 1 1 d . . . . .
N8 N 0.8145(3) 0.36680(11) 0.19405(18) 0.0301(8) Uani 1 1 d . . . . .
C16 C 0.9241(4) 0.24511(12) 0.2309(2) 0.0277(9) Uani 1 1 d . . . . .
H16 H 0.8970 0.2391 0.2777 0.033 Uiso 1 1 calc R . . . .
C19 C 1.2098(4) 0.26309(12) 0.3411(2) 0.0304(9) Uani 1 1 d . . . . .
H19 H 1.2279 0.2718 0.2939 0.036 Uiso 1 1 calc R . . . .
C12 C 1.0131(4) 0.29171(14) 0.1517(2) 0.0308(9) Uani 1 1 d . . . . .
H12 H 1.0514 0.3192 0.1419 0.037 Uiso 1 1 calc R . . . .
C11 C 0.7062(4) 0.34136(14) 0.1714(2) 0.0329(9) Uani 1 1 d . . . . .
H11 H 0.6886 0.3167 0.1996 0.039 Uiso 1 1 calc R . . . .
C22 C 1.2617(4) 0.37735(13) 0.4305(2) 0.0339(10) Uani 1 1 d . . . . .
H22 H 1.3072 0.3744 0.3875 0.041 Uiso 1 1 calc R . . . .
C1 C 0.6363(4) 0.29629(14) 0.3445(2) 0.0346(10) Uani 1 1 d . . . . .
H1 H 0.5775 0.2817 0.3088 0.042 Uiso 1 1 calc R . . . .
C3 C 0.7181(4) 0.32605(14) 0.4457(2) 0.0367(10) Uani 1 1 d . . . . .
H3 H 0.7273 0.3363 0.4939 0.044 Uiso 1 1 calc R . . . .
C20 C 1.0861(4) 0.27078(13) 0.4404(2) 0.0349(10) Uani 1 1 d . . . . .
H20 H 1.0149 0.2848 0.4641 0.042 Uiso 1 1 calc R . . . .
C13 C 1.0021(4) 0.26169(15) 0.0972(2) 0.0375(10) Uani 1 1 d . . . . .
H13 H 1.0300 0.2685 0.0508 0.045 Uiso 1 1 calc R . . . .
C01R C 1.0620(5) 0.37983(14) 0.4884(2) 0.0390(11) Uani 1 1 d . . . . .
H01R H 0.9630 0.3794 0.4865 0.047 Uiso 1 1 calc R . . . .
C30 C 0.7252(4) 0.42453(15) 0.3249(2) 0.0364(10) Uani 1 1 d . . . . .
H30 H 0.6680 0.4002 0.3123 0.044 Uiso 1 1 calc R . . . .
C18 C 1.2899(4) 0.23029(14) 0.3740(3) 0.0369(10) Uani 1 1 d . . . . .
H18 H 1.3609 0.2166 0.3498 0.044 Uiso 1 1 calc R . . . .
C26 C 0.9421(4) 0.45405(13) 0.3534(2) 0.0335(9) Uani 1 1 d . . . . .
H26 H 1.0407 0.4510 0.3590 0.040 Uiso 1 1 calc R . . . .
C2 C 0.6020(4) 0.30458(14) 0.4138(2) 0.0365(10) Uani 1 1 d . . . . .
H2 H 0.5185 0.2973 0.4347 0.044 Uiso 1 1 calc R . . . .
C6 C 1.3274(4) 0.36282(16) 0.2426(2) 0.0406(11) Uani 1 1 d . . . . .
H6 H 1.3994 0.3418 0.2442 0.049 Uiso 1 1 calc R . . . .
C14 C 0.9494(4) 0.22154(15) 0.1116(2) 0.0417(11) Uani 1 1 d . . . . .
H14 H 0.9398 0.2001 0.0750 0.050 Uiso 1 1 calc R . . . .
C21 C 1.1624(5) 0.23876(15) 0.4769(2) 0.0435(11) Uani 1 1 d . . . . .
H21 H 1.1450 0.2311 0.5247 0.052 Uiso 1 1 calc R . . . .
C15 C 0.9108(4) 0.21273(14) 0.1797(2) 0.0366(10) Uani 1 1 d . . . . .
H15 H 0.8759 0.1851 0.1912 0.044 Uiso 1 1 calc R . . . .
C27 C 0.8858(5) 0.49401(13) 0.3656(2) 0.0392(11) Uani 1 1 d . . . . .
H27 H 0.9442 0.5176 0.3811 0.047 Uiso 1 1 calc R . . . .
C10 C 0.6191(4) 0.34866(15) 0.1103(2) 0.0387(10) Uani 1 1 d . . . . .
H10 H 0.5435 0.3297 0.0971 0.046 Uiso 1 1 calc R . . . .
C7 C 0.8338(5) 0.40154(15) 0.1540(3) 0.0475(13) Uani 1 1 d . . . . .
H7 H 0.9071 0.4209 0.1691 0.057 Uiso 1 1 calc R . . . .
C25 C 1.1347(5) 0.38536(15) 0.5545(2) 0.0459(12) Uani 1 1 d . . . . .
H25 H 1.0873 0.3879 0.5970 0.055 Uiso 1 1 calc R . . . .
C17 C 1.2645(5) 0.21807(15) 0.4424(3) 0.0462(12) Uani 1 1 d . . . . .
H17 H 1.3171 0.1954 0.4658 0.055 Uiso 1 1 calc R . . . .
C29 C 0.6620(5) 0.46449(17) 0.3337(2) 0.0455(12) Uani 1 1 d . . . . .
H29 H 0.5637 0.4675 0.3250 0.055 Uiso 1 1 calc R . . . .
C23 C 1.3426(5) 0.38376(14) 0.4942(3) 0.0432(12) Uani 1 1 d . . . . .
H23 H 1.4412 0.3858 0.4945 0.052 Uiso 1 1 calc R . . . .
C5 C 1.3411(5) 0.40473(16) 0.2193(2) 0.0446(12) Uani 1 1 d . . . . .
H5 H 1.4213 0.4180 0.2025 0.053 Uiso 1 1 calc R . . . .
C24 C 1.2796(5) 0.38715(14) 0.5574(3) 0.0468(13) Uani 1 1 d . . . . .
H24 H 1.3336 0.3906 0.6021 0.056 Uiso 1 1 calc R . . . .
C4 C 1.2108(5) 0.42326(14) 0.2262(2) 0.0385(11) Uani 1 1 d . . . . .
H4 H 1.1855 0.4522 0.2141 0.046 Uiso 1 1 calc R . . . .
C28 C 0.7425(5) 0.49931(15) 0.3550(2) 0.0454(12) Uani 1 1 d . . . . .
H28 H 0.7011 0.5266 0.3625 0.054 Uiso 1 1 calc R . . . .
C9 C 0.6439(5) 0.38374(19) 0.0690(3) 0.0638(16) Uani 1 1 d . . . . .
H9 H 0.5875 0.3894 0.0257 0.077 Uiso 1 1 calc R . . . .
C8 C 0.7521(6) 0.41064(19) 0.0915(3) 0.076(2) Uani 1 1 d . . . . .
H8 H 0.7707 0.4355 0.0640 0.092 Uiso 1 1 calc R . . . .
C31 C 0.3513(4) 0.14182(12) 0.2170(2) 0.0233(8) Uani 1 1 d . . . . .
C43 C 0.1194(4) 0.10661(12) 0.26195(19) 0.0227(8) Uani 1 1 d . . . . .
C37 C 0.2553(3) 0.06534(12) 0.1614(2) 0.0224(8) Uani 1 1 d . . . . .
C32 C 0.4880(4) 0.15291(13) 0.2423(2) 0.0298(8) Uani 1 1 d . . . . .
H32 H 0.5406 0.1330 0.2724 0.036 Uiso 1 1 calc R . . . .
C42 C 0.2170(4) 0.02206(13) 0.1675(2) 0.0295(9) Uani 1 1 d . . . . .
H42 H 0.2076 0.0107 0.2142 0.035 Uiso 1 1 calc R . . . .
C49 C 0.3662(4) 0.06754(12) 0.2962(2) 0.0253(8) Uani 1 1 d . . . . .
C44 C -0.0059(4) 0.08737(13) 0.2352(2) 0.0275(9) Uani 1 1 d . . . . .
H44 H -0.0048 0.0677 0.1961 0.033 Uiso 1 1 calc R . . . .
C34 C 0.4784(5) 0.22171(15) 0.1816(2) 0.0417(11) Uani 1 1 d . . . . .
H34 H 0.5212 0.2481 0.1696 0.050 Uiso 1 1 calc R . . . .
C54 C 0.4962(4) 0.05070(13) 0.2818(2) 0.0322(9) Uani 1 1 d . . . . .
H54 H 0.5296 0.0567 0.2362 0.039 Uiso 1 1 calc R . . . .
C36 C 0.2805(4) 0.17349(13) 0.1736(2) 0.0344(10) Uani 1 1 d . . . . .
H36 H 0.1866 0.1681 0.1558 0.041 Uiso 1 1 calc R . . . .
C47 C -0.0176(4) 0.14456(14) 0.3479(2) 0.0368(10) Uani 1 1 d . . . . .
H47 H -0.0199 0.1645 0.3866 0.044 Uiso 1 1 calc R . . . .
C48 C 0.1080(4) 0.13558(14) 0.3186(2) 0.0339(10) Uani 1 1 d . . . . .
H48 H 0.1899 0.1499 0.3381 0.041 Uiso 1 1 calc R . . . .
C46 C -0.1388(4) 0.12422(15) 0.3201(2) 0.0375(10) Uani 1 1 d . . . . .
H46 H -0.2250 0.1297 0.3398 0.045 Uiso 1 1 calc R . . . .
C33 C 0.5497(4) 0.19165(14) 0.2252(2) 0.0379(10) Uani 1 1 d . . . . .
H33 H 0.6428 0.1976 0.2438 0.046 Uiso 1 1 calc R . . . .
C45 C -0.1321(4) 0.09591(15) 0.2635(2) 0.0363(10) Uani 1 1 d . . . . .
H45 H -0.2147 0.0821 0.2435 0.044 Uiso 1 1 calc R . . . .
C41 C 0.1919(4) -0.00530(14) 0.1084(2) 0.0368(10) Uani 1 1 d . . . . .
H41 H 0.1661 -0.0345 0.1156 0.044 Uiso 1 1 calc R . . . .
B1 B 0.2743(4) 0.09579(14) 0.2342(2) 0.0225(9) Uani 1 1 d . . . . .
C53 C 0.5788(5) 0.02579(15) 0.3304(3) 0.0451(12) Uani 1 1 d . . . . .
H53 H 0.6672 0.0157 0.3185 0.054 Uiso 1 1 calc R . . . .
C38 C 0.2684(5) 0.07880(15) 0.0913(2) 0.0391(11) Uani 1 1 d . . . . .
H38 H 0.2960 0.1078 0.0838 0.047 Uiso 1 1 calc R . . . .
C35 C 0.3415(5) 0.21227(14) 0.1555(3) 0.0428(11) Uani 1 1 d . . . . .
H35 H 0.2900 0.2324 0.1254 0.051 Uiso 1 1 calc R . . . .
C50 C 0.3222(5) 0.05593(17) 0.3626(2) 0.0476(12) Uani 1 1 d . . . . .
H50 H 0.2340 0.0658 0.3752 0.057 Uiso 1 1 calc R . . . .
C39 C 0.2435(6) 0.05233(16) 0.0316(2) 0.0541(14) Uani 1 1 d . . . . .
H39 H 0.2532 0.0634 -0.0153 0.065 Uiso 1 1 calc R . . . .
C40 C 0.2043(5) 0.00964(16) 0.0402(2) 0.0500(13) Uani 1 1 d . . . . .
H40 H 0.1864 -0.0088 -0.0003 0.060 Uiso 1 1 calc R . . . .
C52 C 0.5319(6) 0.01596(19) 0.3952(3) 0.0656(16) Uani 1 1 d . . . . .
H52 H 0.5880 -0.0007 0.4293 0.079 Uiso 1 1 calc R . . . .
C51 C 0.4029(7) 0.0303(2) 0.4112(3) 0.078(2) Uani 1 1 d . . . . .
H51 H 0.3686 0.0227 0.4558 0.094 Uiso 1 1 calc R . . . .
N11 N 0.8081(5) 0.17862(19) 0.5262(3) 0.0662(14) Uani 1 1 d . . . . .
C55 C 0.7476(5) 0.19896(18) 0.4695(3) 0.0521(13) Uani 1 1 d . . . . .
H55 H 0.7846 0.2261 0.4568 0.062 Uiso 1 1 calc R . . . .
C56 C 0.6346(5) 0.18315(19) 0.4280(3) 0.0540(14) Uani 1 1 d . . . . .
H56 H 0.5957 0.1992 0.3877 0.065 Uiso 1 1 calc R . . . .
C57 C 0.5775(5) 0.14405(19) 0.4446(3) 0.0536(14) Uani 1 1 d . . . . .
H57 H 0.4994 0.1325 0.4163 0.064 Uiso 1 1 calc R . . . .
C59 C 0.7520(7) 0.1409(3) 0.5424(3) 0.076(2) Uani 1 1 d . . . . .
H59 H 0.7930 0.1258 0.5832 0.092 Uiso 1 1 calc R . . . .
C58 C 0.6380(6) 0.1222(2) 0.5040(3) 0.0651(16) Uani 1 1 d . . . . .
H58 H 0.6023 0.0952 0.5180 0.078 Uiso 1 1 calc R . . . .
N10 N 0.9197(8) 0.0314(2) 0.4677(6) 0.121(3) Uani 1 1 d . . . . .
C60 C 0.9099(9) 0.0240(3) 0.5372(7) 0.104(3) Uani 1 1 d . . . . .
H60 H 0.8485 0.0405 0.5637 0.125 Uiso 1 1 calc R . . . .
C61 C 1.0113(11) 0.0073(4) 0.4310(5) 0.111(3) Uani 1 1 d . . . . .
H61 H 1.0187 0.0132 0.3814 0.133 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 N3 2.364(3) . ?
Dy1 N9 2.578(3) . ?
Dy1 N5 2.567(3) . ?
Dy1 N7 2.534(3) . ?
Dy1 N6 2.626(3) . ?
Dy1 N1 2.407(3) . ?
Dy1 N4 2.394(3) . ?
Dy1 N2 2.397(3) . ?
Dy1 N8 2.628(3) . ?
N3 N4 1.369(4) . ?
N3 C4 1.345(5) . ?
N9 C16 1.344(5) . ?
N9 C12 1.337(5) . ?
N5 C19 1.352(5) . ?
N5 C20 1.341(5) . ?
N7 C30 1.350(5) . ?
N7 C26 1.345(5) . ?
N6 C22 1.343(5) . ?
N6 C01R 1.344(5) . ?
N1 N2 1.376(4) . ?
N1 C3 1.346(5) . ?
N4 C6 1.345(5) . ?
N2 C1 1.339(5) . ?
N8 C11 1.345(5) . ?
N8 C7 1.330(5) . ?
C16 C15 1.381(5) . ?
C19 C18 1.386(5) . ?
C12 C13 1.375(6) . ?
C11 C10 1.375(5) . ?
C22 C23 1.378(6) . ?
C1 C2 1.383(6) . ?
C3 C2 1.389(6) . ?
C20 C21 1.377(6) . ?
C13 C14 1.377(6) . ?
C01R C25 1.375(6) . ?
C30 C29 1.394(6) . ?
C18 C17 1.370(6) . ?
C26 C27 1.376(6) . ?
C6 C5 1.377(6) . ?
C14 C15 1.380(6) . ?
C21 C17 1.376(6) . ?
C27 C28 1.385(6) . ?
C10 C9 1.363(7) . ?
C7 C8 1.379(6) . ?
C25 C24 1.391(7) . ?
C29 C28 1.366(7) . ?
C23 C24 1.373(7) . ?
C5 C4 1.394(6) . ?
C9 C8 1.370(7) . ?
C31 C32 1.402(5) . ?
C31 C36 1.409(5) . ?
C31 B1 1.649(5) . ?
C43 C44 1.399(5) . ?
C43 C48 1.396(5) . ?
C43 B1 1.652(5) . ?
C37 C42 1.396(5) . ?
C37 B1 1.649(6) . ?
C37 C38 1.387(5) . ?
C32 C33 1.387(6) . ?
C42 C41 1.394(5) . ?
C49 C54 1.402(5) . ?
C49 B1 1.645(5) . ?
C49 C50 1.389(6) . ?
C44 C45 1.388(5) . ?
C34 C33 1.379(6) . ?
C34 C35 1.395(6) . ?
C54 C53 1.387(5) . ?
C36 C35 1.390(6) . ?
C47 C48 1.395(6) . ?
C47 C46 1.386(6) . ?
C46 C45 1.378(6) . ?
C41 C40 1.367(6) . ?
C53 C52 1.360(7) . ?
C38 C39 1.386(6) . ?
C50 C51 1.390(6) . ?
C39 C40 1.387(7) . ?
C52 C51 1.374(7) . ?
N11 C55 1.322(6) . ?
N11 C59 1.330(8) . ?
C55 C56 1.370(7) . ?
C56 C57 1.375(8) . ?
C57 C58 1.382(7) . ?
C59 C58 1.386(8) . ?
N10 C60 1.327(11) . ?
N10 C61 1.379(11) . ?
C60 C61 1.337(12) 3_756 ?
C61 C60 1.337(12) 3_756 ?

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
N3 Dy1 N9 97.30(11) . . ?
N3 Dy1 N5 112.46(11) . . ?
N3 Dy1 N7 79.76(11) . . ?
N3 Dy1 N6 82.27(11) . . ?
N3 Dy1 N1 153.21(11) . . ?
N3 Dy1 N4 33.44(11) . . ?
N3 Dy1 N2 158.38(11) . . ?
N3 Dy1 N8 79.98(11) . . ?
N9 Dy1 N6 140.59(10) . . ?
N9 Dy1 N8 69.77(10) . . ?
N5 Dy1 N9 73.27(10) . . ?
N5 Dy1 N6 70.71(10) . . ?
N5 Dy1 N8 142.26(10) . . ?
N7 Dy1 N9 142.50(10) . . ?
N7 Dy1 N5 142.56(10) . . ?
N7 Dy1 N6 76.52(10) . . ?
N7 Dy1 N8 72.93(10) . . ?
N6 Dy1 N8 146.86(10) . . ?
N1 Dy1 N9 109.01(11) . . ?
N1 Dy1 N5 80.85(11) . . ?
N1 Dy1 N7 76.33(11) . . ?
N1 Dy1 N6 80.57(11) . . ?
N1 Dy1 N8 104.05(11) . . ?
N4 Dy1 N9 78.39(11) . . ?
N4 Dy1 N5 80.66(11) . . ?
N4 Dy1 N7 111.56(11) . . ?
N4 Dy1 N6 80.50(11) . . ?
N4 Dy1 N1 157.00(11) . . ?
N4 Dy1 N2 157.61(11) . . ?
N4 Dy1 N8 98.95(11) . . ?
N2 Dy1 N9 80.03(10) . . ?
N2 Dy1 N5 87.49(11) . . ?
N2 Dy1 N7 89.34(11) . . ?
N2 Dy1 N6 113.46(11) . . ?
N2 Dy1 N1 33.28(10) . . ?
N2 Dy1 N8 78.99(11) . . ?
N4 N3 Dy1 74.5(2) . . ?
C4 N3 Dy1 173.6(3) . . ?
C4 N3 N4 108.9(3) . . ?
C16 N9 Dy1 122.9(2) . . ?
C12 N9 Dy1 120.4(3) . . ?
C12 N9 C16 116.6(3) . . ?
C19 N5 Dy1 119.9(3) . . ?
C20 N5 Dy1 122.8(3) . . ?
C20 N5 C19 117.1(3) . . ?
C30 N7 Dy1 121.3(3) . . ?
C26 N7 Dy1 121.7(3) . . ?
C26 N7 C30 117.0(4) . . ?
C22 N6 Dy1 122.0(3) . . ?
C22 N6 C01R 116.2(3) . . ?
C01R N6 Dy1 120.6(3) . . ?
N2 N1 Dy1 72.97(19) . . ?
C3 N1 Dy1 172.4(3) . . ?
C3 N1 N2 107.6(3) . . ?
N3 N4 Dy1 72.09(19) . . ?
C6 N4 Dy1 174.0(3) . . ?
C6 N4 N3 106.6(3) . . ?
N1 N2 Dy1 73.76(19) . . ?
C1 N2 Dy1 172.6(3) . . ?
C1 N2 N1 107.4(3) . . ?
C11 N8 Dy1 120.6(3) . . ?
C7 N8 Dy1 123.4(3) . . ?
C7 N8 C11 116.0(4) . . ?
N9 C16 C15 123.3(4) . . ?
N5 C19 C18 122.8(4) . . ?
N9 C12 C13 124.1(4) . . ?
N8 C11 C10 124.4(4) . . ?
N6 C22 C23 123.4(4) . . ?
N2 C1 C2 110.8(4) . . ?
N1 C3 C2 110.2(4) . . ?
N5 C20 C21 123.5(4) . . ?
C12 C13 C14 118.2(4) . . ?
N6 C01R C25 124.3(4) . . ?
N7 C30 C29 122.4(4) . . ?
C17 C18 C19 118.5(4) . . ?
N7 C26 C27 123.5(4) . . ?
C1 C2 C3 104.0(4) . . ?
N4 C6 C5 111.1(4) . . ?
C13 C14 C15 119.3(4) . . ?
C17 C21 C20 118.4(4) . . ?
C14 C15 C16 118.4(4) . . ?
C26 C27 C28 118.9(4) . . ?
C9 C10 C11 118.4(4) . . ?
N8 C7 C8 122.8(4) . . ?
C01R C25 C24 118.2(5) . . ?
C18 C17 C21 119.8(4) . . ?
C28 C29 C30 119.4(4) . . ?
C24 C23 C22 119.4(4) . . ?
C6 C5 C4 104.3(4) . . ?
C23 C24 C25 118.5(4) . . ?
N3 C4 C5 109.1(4) . . ?
C29 C28 C27 118.8(4) . . ?
C10 C9 C8 118.4(4) . . ?
C9 C8 C7 119.9(5) . . ?
C32 C31 C36 114.7(4) . . ?
C32 C31 B1 124.7(3) . . ?
C36 C31 B1 120.6(3) . . ?
C44 C43 B1 125.1(3) . . ?
C48 C43 C44 115.0(3) . . ?
C48 C43 B1 119.8(3) . . ?
C42 C37 B1 119.5(3) . . ?
C38 C37 C42 114.2(4) . . ?
C38 C37 B1 126.2(3) . . ?
C33 C32 C31 122.8(4) . . ?
C41 C42 C37 123.2(4) . . ?
C54 C49 B1 119.9(3) . . ?
C50 C49 C54 114.7(4) . . ?
C50 C49 B1 125.2(4) . . ?
C45 C44 C43 122.6(4) . . ?
C33 C34 C35 118.1(4) . . ?
C53 C54 C49 123.5(4) . . ?
C35 C36 C31 123.1(4) . . ?
C46 C47 C48 119.5(4) . . ?
C43 C48 C47 123.4(4) . . ?
C45 C46 C47 118.8(4) . . ?
C34 C33 C32 121.1(4) . . ?
C46 C45 C44 120.7(4) . . ?
C40 C41 C42 120.4(4) . . ?
C31 B1 C43 108.5(3) . . ?
C31 B1 C37 110.7(3) . . ?
C37 B1 C43 109.5(3) . . ?
C49 B1 C31 111.8(3) . . ?
C49 B1 C43 109.5(3) . . ?
C49 B1 C37 106.8(3) . . ?
C52 C53 C54 119.4(4) . . ?
C37 C38 C39 123.8(4) . . ?
C36 C35 C34 120.2(4) . . ?
C51 C50 C49 122.2(5) . . ?
C38 C39 C40 120.0(4) . . ?
C41 C40 C39 118.4(4) . . ?
C53 C52 C51 119.5(4) . . ?
C52 C51 C50 120.6(5) . . ?
C55 N11 C59 116.0(5) . . ?
N11 C55 C56 123.8(6) . . ?
C55 C56 C57 120.0(5) . . ?
C56 C57 C58 117.5(5) . . ?
N11 C59 C58 124.6(6) . . ?
C57 C58 C59 118.1(6) . . ?
C60 N10 C61 119.5(8) . . ?
N10 C60 C61 118.3(9) . 3_756 ?
C60 C61 N10 122.3(9) 3_756 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N3 N4 C6 -173.9(3) . . . . ?
Dy1 N9 C16 C15 174.2(3) . . . . ?
Dy1 N9 C12 C13 -173.4(3) . . . . ?
Dy1 N5 C19 C18 176.1(3) . . . . ?
Dy1 N5 C20 C21 -175.3(3) . . . . ?
Dy1 N7 C30 C29 -176.3(3) . . . . ?
Dy1 N7 C26 C27 178.9(3) . . . . ?
Dy1 N6 C22 C23 -166.9(3) . . . . ?
Dy1 N6 C01R C25 165.5(3) . . . . ?
Dy1 N1 N2 C1 -172.3(3) . . . . ?
Dy1 N8 C11 C10 -177.9(3) . . . . ?
Dy1 N8 C7 C8 177.0(5) . . . . ?
N3 N4 C6 C5 -0.1(5) . . . . ?
N9 C16 C15 C14 -0.3(6) . . . . ?
N9 C12 C13 C14 -1.4(6) . . . . ?
N5 C19 C18 C17 -0.5(6) . . . . ?
N5 C20 C21 C17 -0.8(7) . . . . ?
N7 C30 C29 C28 -2.9(7) . . . . ?
N7 C26 C27 C28 -2.3(6) . . . . ?
N6 C22 C23 C24 1.4(7) . . . . ?
N6 C01R C25 C24 1.6(7) . . . . ?
N1 N2 C1 C2 0.2(5) . . . . ?
N1 C3 C2 C1 -0.1(5) . . . . ?
N4 N3 C4 C5 -0.6(5) . . . . ?
N4 C6 C5 C4 -0.3(5) . . . . ?
N2 N1 C3 C2 0.2(5) . . . . ?
N2 C1 C2 C3 0.0(5) . . . . ?
N8 C11 C10 C9 0.6(7) . . . . ?
N8 C7 C8 C9 1.2(10) . . . . ?
C16 N9 C12 C13 2.2(6) . . . . ?
C19 N5 C20 C21 -0.6(6) . . . . ?
C19 C18 C17 C21 -0.9(6) . . . . ?
C12 N9 C16 C15 -1.3(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C11 N8 C7 C8 -2.3(8) . . . . ?
C11 C10 C9 C8 -1.7(8) . . . . ?
C22 N6 C01R C25 -2.2(6) . . . . ?
C22 C23 C24 C25 -2.0(7) . . . . ?
C3 N1 N2 Dy1 172.1(3) . . . . ?
C3 N1 N2 C1 -0.2(4) . . . . ?
C20 N5 C19 C18 1.2(5) . . . . ?
C20 C21 C17 C18 1.5(7) . . . . ?
C13 C14 C15 C16 1.2(6) . . . . ?
C01R N6 C22 C23 0.7(6) . . . . ?
C01R C25 C24 C23 0.6(7) . . . . ?
C30 N7 C26 C27 1.1(6) . . . . ?
C30 C29 C28 C27 1.6(7) . . . . ?
C26 N7 C30 C29 1.5(6) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C6 C5 C4 N3 0.5(5) . . . . ?
C10 C9 C8 C7 0.9(10) . . . . ?
C7 N8 C11 C10 1.4(6) . . . . ?
C4 N3 N4 Dy1 174.3(3) . . . . ?
C4 N3 N4 C6 0.4(4) . . . . ?
C31 C32 C33 C34 0.0(7) . . . . ?
C31 C36 C35 C34 -1.1(7) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C37 C42 C41 C40 0.0(7) . . . . ?
C37 C38 C39 C40 -0.6(8) . . . . ?
C32 C31 C36 C35 1.5(6) . . . . ?
C32 C31 B1 C43 130.8(4) . . . . ?
C32 C31 B1 C37 -109.0(4) . . . . ?
C32 C31 B1 C49 10.0(5) . . . . ?
C42 C37 B1 C31 167.9(3) . . . . ?
C42 C37 B1 C43 -72.5(4) . . . . ?
C42 C37 B1 C49 45.9(4) . . . . ?
C42 C37 C38 C39 1.2(6) . . . . ?
C42 C41 C40 C39 0.6(7) . . . . ?
C49 C54 C53 C52 1.5(7) . . . . ?
C49 C50 C51 C52 1.0(10) . . . . ?
C44 C43 C48 C47 1.1(6) . . . . ?
C44 C43 B1 C31 130.5(4) . . . . ?
C44 C43 B1 C37 9.5(5) . . . . ?
C44 C43 B1 C49 -107.3(4) . . . . ?
C54 C49 B1 C31 -66.3(4) . . . . ?
C54 C49 B1 C43 173.5(3) . . . . ?
C54 C49 B1 C37 55.0(4) . . . . ?
C54 C49 C50 C51 1.3(7) . . . . ?
C54 C53 C52 C51 0.9(9) . . . . ?
C36 C31 C32 C33 -1.0(6) . . . . ?
C36 C31 B1 C43 -49.7(5) . . . . ?
C36 C31 B1 C37 70.5(4) . . . . ?
C36 C31 B1 C49 -170.5(3) . . . . ?
C47 C46 C45 C44 0.9(7) . . . . ?
C48 C43 C44 C45 -1.0(6) . . . . ?
C48 C43 B1 C31 -52.5(5) . . . . ?
C48 C43 B1 C37 -173.5(3) . . . . ?
C48 C43 B1 C49 69.8(4) . . . . ?
C48 C47 C46 C45 -0.7(7) . . . . ?
C46 C47 C48 C43 -0.3(7) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
B1 C31 C32 C33 178.5(4) . . . . ?
B1 C31 C36 C35 -178.0(4) . . . . ?
B1 C43 C44 C45 176.2(4) . . . . ?
B1 C43 C48 C47 -176.2(4) . . . . ?
B1 C37 C42 C41 176.6(3) . . . . ?
B1 C37 C38 C39 -176.1(4) . . . . ?
B1 C49 C54 C53 -178.6(4) . . . . ?
B1 C49 C50 C51 177.1(5) . . . . ?
C53 C52 C51 C50 -2.1(10) . . . . ?
C38 C37 C42 C41 -0.9(6) . . . . ?
C38 C37 B1 C31 -14.9(5) . . . . ?
C38 C37 B1 C43 104.7(4) . . . . ?
C38 C37 B1 C49 -136.9(4) . . . . ?
C38 C39 C40 C41 -0.3(8) . . . . ?
C35 C34 C33 C32 0.5(7) . . . . ?
C50 C49 C54 C53 -2.5(6) . . . . ?
C50 C49 B1 C31 118.2(4) . . . . ?
C50 C49 B1 C43 -2.1(5) . . . . ?
C50 C49 B1 C37 -120.6(4) . . . . ?
N11 C55 C56 C57 0.2(8) . . . . ?
N11 C59 C58 C57 -0.1(9) . . . . ?
C55 N11 C59 C58 0.6(9) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C56 C57 C58 C59 -0.4(8) . . . . ?
C59 N11 C55 C56 -0.7(8) . . . . ?
C60 N10 C61 C60 1.0(14) . . . 3_756 ?
C61 N10 C60 C61 -1.0(14) . . . 3_756 ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1991399'
loop_
_audit_author_name
_audit_author_address
'Zihan Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-04-28
_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         'C24 H43 Cl Dy N2 O5, C24 H20 B'
_chemical_formula_sum            'C48 H63 B Cl Dy N2 O5'
_chemical_formula_weight         956.76
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   19.719(8)
_cell_length_b                   16.286(7)
_cell_length_c                   28.674(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.945(5)
_cell_angle_gamma                90
_cell_volume                     9186(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.005
_cell_measurement_theta_min      2.431
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.7790.
The λ/2 correction factor is 0.0015.
;
_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    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36222
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.567
_diffrn_reflns_theta_min         1.424
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7608
_reflns_number_total             9441
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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         1.729
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9441
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+31.0912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1001
_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. Rigid bond restraints
 Dy1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C6 \\sim C7 \\sim C7 \\sim C8 \\sim C8 \\sim O2 \\sim Dy1 \\sim O2: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B), C9(H9A,H9B), C14(H14A,H14B), C19(H19A,H19B),
 C17(H17A,H17B), C10(H10A,H10B), C18(H18A,H18B), C23(H23A,H23B), C22(H22A,H22B),
  C16(H16A,H16B), C8(H8A,H8B), C15(H15A,H15B), C21(H21A,H21B), C24(H24A,H24B),
 C5(H5A,H5B), C11(H11A,H11B), C12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C36(H36), C38(H38), C30(H30), C34(H34), C3(H3), C32(H32), C35(H35),
 C40(H40), C39(H39), C33(H33), C44(H44), C26(H26), C42(H42), C48(H48), C41(H41),
  C29(H29), C45(H45), C28(H28), C47(H47), C27(H27), C46(H46), C6(H6), C7(H7)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.36068(2) 0.25962(2) 0.38593(2) 0.02206(7) Uani 1 1 d . U . . .
Cl1 Cl 0.34547(6) 0.17378(7) 0.46185(4) 0.0315(2) Uani 1 1 d . . . . .
O5 O 0.44168(15) 0.15097(18) 0.36860(10) 0.0281(7) Uani 1 1 d . . . . .
O4 O 0.47375(15) 0.30291(19) 0.41574(10) 0.0306(7) Uani 1 1 d . . . . .
O3 O 0.34683(16) 0.37309(18) 0.44048(10) 0.0312(7) Uani 1 1 d . . . . .
O2 O 0.24177(16) 0.2891(2) 0.38416(13) 0.0409(6) Uani 1 1 d . U . . .
O1 O 0.30034(15) 0.14815(19) 0.34273(11) 0.0327(7) Uani 1 1 d . . . . .
N008 N 0.37785(19) 0.3055(2) 0.30941(12) 0.0280(8) Uani 1 1 d . . . . .
N009 N 0.37324(19) 0.3730(2) 0.33853(13) 0.0286(8) Uani 1 1 d . . . . .
C31 C 0.1054(2) 0.3176(3) 0.08800(15) 0.0253(9) Uani 1 1 d . . . . .
C25 C 0.1400(2) 0.3086(3) 0.17699(15) 0.0285(10) Uani 1 1 d . . . . .
C43 C 0.1923(2) 0.1966(3) 0.11795(16) 0.0279(10) Uani 1 1 d . . . . .
C2 C 0.3948(2) 0.3323(3) 0.26737(16) 0.0348(11) Uani 1 1 d . . . . .
C4 C 0.3878(2) 0.4397(3) 0.31367(17) 0.0352(11) Uani 1 1 d . . . . .
H4 H 0.3882 0.4945 0.3251 0.042 Uiso 1 1 calc R . . . .
C37 C 0.0640(2) 0.1838(3) 0.13650(15) 0.0256(9) Uani 1 1 d . . . . .
C36 C 0.0422(2) 0.3244(3) 0.06371(15) 0.0293(10) Uani 1 1 d . . . . .
H36 H 0.0073 0.2873 0.0711 0.035 Uiso 1 1 calc R . . . .
C38 C 0.0395(2) 0.1356(3) 0.09853(16) 0.0312(10) Uani 1 1 d . . . . .
H38 H 0.0581 0.1438 0.0692 0.037 Uiso 1 1 calc R . . . .
C30 C 0.0859(3) 0.3548(3) 0.19372(17) 0.0380(11) Uani 1 1 d . . . . .
H30 H 0.0414 0.3474 0.1796 0.046 Uiso 1 1 calc R . . . .
C13 C 0.5013(2) 0.3072(3) 0.46362(16) 0.0344(11) Uani 1 1 d . . . . .
H13A H 0.4814 0.2638 0.4826 0.041 Uiso 1 1 calc R . . . .
H13B H 0.4916 0.3613 0.4774 0.041 Uiso 1 1 calc R . . . .
C20 C 0.4601(2) 0.1273(3) 0.32254(16) 0.0327(10) Uani 1 1 d . . . . .
H20A H 0.4731 0.1760 0.3045 0.039 Uiso 1 1 calc R . . . .
H20B H 0.4218 0.0992 0.3051 0.039 Uiso 1 1 calc R . . . .
C34 C 0.0772(3) 0.4378(3) 0.01748(18) 0.0397(12) Uani 1 1 d . . . . .
H34 H 0.0678 0.4776 -0.0063 0.048 Uiso 1 1 calc R . . . .
C3 C 0.4024(3) 0.4168(3) 0.26889(18) 0.0426(13) Uani 1 1 d . . . . .
H3 H 0.4149 0.4517 0.2444 0.051 Uiso 1 1 calc R . . . .
C32 C 0.1537(2) 0.3763(3) 0.07580(16) 0.0322(10) Uani 1 1 d . . . . .
H32 H 0.1972 0.3762 0.0922 0.039 Uiso 1 1 calc R . . . .
C35 C 0.0274(3) 0.3832(3) 0.02888(17) 0.0379(12) Uani 1 1 d . . . . .
H35 H -0.0166 0.3855 0.0132 0.045 Uiso 1 1 calc R . . . .
C40 C -0.0382(2) 0.0621(3) 0.14424(19) 0.0396(12) Uani 1 1 d . . . . .
H40 H -0.0726 0.0218 0.1469 0.048 Uiso 1 1 calc R . . . .
C9 C 0.3690(3) 0.4574(3) 0.43333(16) 0.0314(10) Uani 1 1 d . . . . .
H9A H 0.3372 0.4858 0.4105 0.038 Uiso 1 1 calc R . . . .
H9B H 0.4150 0.4583 0.4216 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5763(2) 0.2947(3) 0.46177(17) 0.0360(11) Uani 1 1 d . . . . .
H14A H 0.5880 0.2357 0.4611 0.043 Uiso 1 1 calc R . . . .
H14B H 0.6018 0.3210 0.4887 0.043 Uiso 1 1 calc R . . . .
C39 C -0.0107(2) 0.0763(3) 0.10176(18) 0.0356(11) Uani 1 1 d . . . . .
H39 H -0.0261 0.0455 0.0749 0.043 Uiso 1 1 calc R . . . .
C19 C 0.4778(3) 0.0990(3) 0.40309(17) 0.0354(11) Uani 1 1 d . . . . .
H19A H 0.4466 0.0789 0.4262 0.043 Uiso 1 1 calc R . . . .
H19B H 0.5154 0.1296 0.4198 0.043 Uiso 1 1 calc R . . . .
C17 C 0.5199(3) 0.0698(3) 0.33086(18) 0.0421(12) Uani 1 1 d . . . . .
H17A H 0.5217 0.0295 0.3052 0.051 Uiso 1 1 calc R . . . .
H17B H 0.5633 0.1004 0.3341 0.051 Uiso 1 1 calc R . . . .
C33 C 0.1406(3) 0.4341(3) 0.04092(17) 0.0370(11) Uani 1 1 d . . . . .
H33 H 0.1752 0.4713 0.0331 0.044 Uiso 1 1 calc R . . . .
C10 C 0.3693(3) 0.4985(3) 0.48083(18) 0.0423(12) Uani 1 1 d . . . . .
H10A H 0.4155 0.4985 0.4967 0.051 Uiso 1 1 calc R . . . .
H10B H 0.3527 0.5557 0.4780 0.051 Uiso 1 1 calc R . . . .
B1 B 0.1250(3) 0.2513(3) 0.13019(17) 0.0257(10) Uani 1 1 d . . . . .
C44 C 0.2202(2) 0.1970(3) 0.07466(18) 0.0353(11) Uani 1 1 d . . . . .
H44 H 0.2012 0.2327 0.0511 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5050(3) 0.0284(3) 0.37606(19) 0.0405(12) Uani 1 1 d . . . . .
H18A H 0.4707 -0.0156 0.3709 0.049 Uiso 1 1 calc R . . . .
H18B H 0.5467 0.0052 0.3921 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2033(3) 0.3221(3) 0.20009(17) 0.0374(11) Uani 1 1 d . . . . .
H26 H 0.2413 0.2922 0.1905 0.045 Uiso 1 1 calc R . . . .
C42 C 0.0348(2) 0.1667(3) 0.17845(16) 0.0339(11) Uani 1 1 d . . . . .
H42 H 0.0497 0.1970 0.2056 0.041 Uiso 1 1 calc R . . . .
C23 C 0.2622(3) 0.1564(4) 0.29796(17) 0.0444(13) Uani 1 1 d . . . . .
H23A H 0.2931 0.1541 0.2722 0.053 Uiso 1 1 calc R . . . .
H23B H 0.2376 0.2094 0.2962 0.053 Uiso 1 1 calc R . . . .
C48 C 0.2227(3) 0.1421(3) 0.15072(19) 0.0402(12) Uani 1 1 d . . . . .
H48 H 0.2053 0.1387 0.1807 0.048 Uiso 1 1 calc R . . . .
C41 C -0.0152(3) 0.1069(3) 0.18214(19) 0.0427(12) Uani 1 1 d . . . . .
H41 H -0.0335 0.0974 0.2115 0.051 Uiso 1 1 calc R . . . .
C29 C 0.0959(3) 0.4102(3) 0.23001(19) 0.0485(14) Uani 1 1 d . . . . .
H29 H 0.0584 0.4405 0.2401 0.058 Uiso 1 1 calc R . . . .
C22 C 0.2976(3) 0.0620(3) 0.3556(2) 0.0421(12) Uani 1 1 d . . . . .
H22A H 0.3043 0.0551 0.3899 0.051 Uiso 1 1 calc R . . . .
H22B H 0.3328 0.0300 0.3406 0.051 Uiso 1 1 calc R . . . .
C16 C 0.5282(2) 0.3179(3) 0.38513(17) 0.0373(11) Uani 1 1 d . . . . .
H16A H 0.5167 0.3648 0.3641 0.045 Uiso 1 1 calc R . . . .
H16B H 0.5358 0.2688 0.3658 0.045 Uiso 1 1 calc R . . . .
C8 C 0.1890(3) 0.2355(3) 0.4005(2) 0.0485(7) Uani 1 1 d . U . . .
H8A H 0.1907 0.1812 0.3851 0.058 Uiso 1 1 calc R . . . .
H8B H 0.1960 0.2274 0.4347 0.058 Uiso 1 1 calc R . . . .
C15 C 0.5906(3) 0.3367(3) 0.41625(18) 0.0400(12) Uani 1 1 d . . . . .
H15A H 0.5964 0.3966 0.4207 0.048 Uiso 1 1 calc R . . . .
H15B H 0.6318 0.3139 0.4033 0.048 Uiso 1 1 calc R . . . .
C45 C 0.2751(3) 0.1472(3) 0.0642(2) 0.0490(14) Uani 1 1 d . . . . .
H45 H 0.2925 0.1492 0.0342 0.059 Uiso 1 1 calc R . . . .
C28 C 0.1597(3) 0.4222(4) 0.2518(2) 0.0551(16) Uani 1 1 d . . . . .
H28 H 0.1665 0.4604 0.2768 0.066 Uiso 1 1 calc R . . . .
C47 C 0.2777(3) 0.0925(3) 0.1410(3) 0.0567(17) Uani 1 1 d . . . . .
H47 H 0.2974 0.0567 0.1643 0.068 Uiso 1 1 calc R . . . .
C27 C 0.2131(3) 0.3778(3) 0.23688(19) 0.0491(14) Uani 1 1 d . . . . .
H27 H 0.2573 0.3851 0.2517 0.059 Uiso 1 1 calc R . . . .
C21 C 0.2268(3) 0.0349(4) 0.3379(2) 0.0536(15) Uani 1 1 d . . . . .
H21A H 0.2258 -0.0245 0.3306 0.064 Uiso 1 1 calc R . . . .
H21B H 0.1933 0.0467 0.3612 0.064 Uiso 1 1 calc R . . . .
C1 C 0.4026(3) 0.2752(4) 0.22764(18) 0.0580(17) Uani 1 1 d . . . . .
H1A H 0.4504 0.2730 0.2205 0.087 Uiso 1 1 calc GR . . . .
H1B H 0.3750 0.2948 0.2001 0.087 Uiso 1 1 calc GR . . . .
H1C H 0.3873 0.2202 0.2360 0.087 Uiso 1 1 calc GR . . . .
C24 C 0.2128(3) 0.0856(4) 0.2945(2) 0.0592(17) Uani 1 1 d . . . . .
H24A H 0.1654 0.1060 0.2926 0.071 Uiso 1 1 calc R . . . .
H24B H 0.2196 0.0523 0.2663 0.071 Uiso 1 1 calc R . . . .
C5 C 0.2102(3) 0.3661(3) 0.3701(2) 0.0539(16) Uani 1 1 d . . . . .
H5A H 0.2238 0.3827 0.3388 0.065 Uiso 1 1 calc R . . . .
H5B H 0.2236 0.4099 0.3928 0.065 Uiso 1 1 calc R . . . .
C46 C 0.3033(3) 0.0954(4) 0.0979(3) 0.0580(17) Uani 1 1 d . . . . .
H46 H 0.3406 0.0616 0.0913 0.070 Uiso 1 1 calc R . . . .
C11 C 0.3219(4) 0.4463(4) 0.5067(3) 0.087(3) Uani 1 1 d . . . . .
H11A H 0.3415 0.4357 0.5388 0.104 Uiso 1 1 calc R . . . .
H11B H 0.2779 0.4750 0.5088 0.104 Uiso 1 1 calc R . . . .
C12 C 0.3119(4) 0.3727(4) 0.4828(2) 0.081(3) Uani 1 1 d . . . . .
H12A H 0.2627 0.3641 0.4752 0.097 Uiso 1 1 calc R . . . .
H12B H 0.3289 0.3267 0.5029 0.097 Uiso 1 1 calc R . . . .
C6 C 0.1350(3) 0.3515(4) 0.3688(2) 0.0580(9) Uani 1 1 d . U . . .
H6 H 0.1002 0.3875 0.3567 0.070 Uiso 1 1 calc R . . . .
C7 C 0.1260(3) 0.2733(4) 0.3893(2) 0.0561(7) Uani 1 1 d . U . . .
H7 H 0.0832 0.2497 0.3947 0.067 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 Cl1 2.6216(13) . ?
Dy1 O5 2.457(3) . ?
Dy1 O4 2.437(3) . ?
Dy1 O3 2.448(3) . ?
Dy1 O2 2.390(3) . ?
Dy1 O1 2.458(3) . ?
Dy1 N008 2.364(4) . ?
Dy1 N009 2.317(4) . ?
O5 C20 1.446(5) . ?
O5 C19 1.451(5) . ?
O4 C13 1.443(5) . ?
O4 C16 1.453(5) . ?
O3 C9 1.459(5) . ?
O3 C12 1.435(6) . ?
O2 C8 1.459(6) . ?
O2 C5 1.446(6) . ?
O1 C23 1.448(6) . ?
O1 C22 1.453(6) . ?
N008 N009 1.387(5) . ?
N008 C2 1.346(5) . ?
N009 C4 1.341(6) . ?
C31 C36 1.390(6) . ?
C31 C32 1.410(6) . ?
C31 B1 1.648(6) . ?
C25 C30 1.415(6) . ?
C25 B1 1.645(6) . ?
C25 C26 1.391(7) . ?
C43 B1 1.656(6) . ?
C43 C44 1.393(6) . ?
C43 C48 1.398(6) . ?
C2 C3 1.385(7) . ?
C2 C1 1.486(7) . ?
C4 C3 1.386(7) . ?
C37 C38 1.400(6) . ?
C37 B1 1.648(6) . ?
C37 C42 1.396(6) . ?
C36 C35 1.400(6) . ?
C38 C39 1.392(6) . ?
C30 C29 1.381(7) . ?
C13 C14 1.498(7) . ?
C20 C17 1.511(6) . ?
C34 C35 1.380(7) . ?
C34 C33 1.380(7) . ?
C32 C33 1.385(6) . ?
C40 C39 1.386(7) . ?
C40 C41 1.361(7) . ?
C9 C10 1.517(7) . ?
C14 C15 1.517(7) . ?
C19 C18 1.506(7) . ?
C17 C18 1.508(7) . ?
C10 C11 1.497(8) . ?
C44 C45 1.400(7) . ?
C26 C27 1.395(7) . ?
C42 C41 1.396(7) . ?
C23 C24 1.509(7) . ?
C48 C47 1.396(8) . ?
C29 C28 1.380(8) . ?
C22 C21 1.517(7) . ?
C16 C15 1.501(7) . ?
C8 C7 1.404(8) . ?
C45 C46 1.371(9) . ?
C28 C27 1.370(8) . ?
C47 C46 1.366(9) . ?
C21 C24 1.503(9) . ?
C5 C6 1.500(8) . ?
C11 C12 1.389(8) . ?
C6 C7 1.418(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
O5 Dy1 Cl1 84.09(8) . . ?
O5 Dy1 O1 70.44(10) . . ?
O4 Dy1 Cl1 90.99(8) . . ?
O4 Dy1 O5 71.79(10) . . ?
O4 Dy1 O3 72.37(11) . . ?
O4 Dy1 O1 142.18(10) . . ?
O3 Dy1 Cl1 81.25(8) . . ?
O3 Dy1 O5 140.83(11) . . ?
O3 Dy1 O1 143.89(11) . . ?
O2 Dy1 Cl1 87.51(9) . . ?
O2 Dy1 O5 142.23(11) . . ?
O2 Dy1 O4 145.28(12) . . ?
O2 Dy1 O3 73.13(12) . . ?
O2 Dy1 O1 72.39(12) . . ?
O1 Dy1 Cl1 86.88(8) . . ?
N008 Dy1 Cl1 166.19(9) . . ?
N008 Dy1 O5 84.46(11) . . ?
N008 Dy1 O4 92.75(12) . . ?
N008 Dy1 O3 112.55(11) . . ?
N008 Dy1 O2 96.87(12) . . ?
N008 Dy1 O1 82.01(12) . . ?
N009 Dy1 Cl1 159.28(9) . . ?
N009 Dy1 O5 110.99(12) . . ?
N009 Dy1 O4 80.96(12) . . ?
N009 Dy1 O3 78.12(12) . . ?
N009 Dy1 O2 88.39(12) . . ?
N009 Dy1 O1 111.14(12) . . ?
N009 Dy1 N008 34.46(12) . . ?
C20 O5 Dy1 125.8(3) . . ?
C20 O5 C19 108.9(3) . . ?
C19 O5 Dy1 125.3(3) . . ?
C13 O4 Dy1 128.5(3) . . ?
C13 O4 C16 108.7(3) . . ?
C16 O4 Dy1 122.2(3) . . ?
C9 O3 Dy1 124.9(2) . . ?
C12 O3 Dy1 128.1(3) . . ?
C12 O3 C9 106.8(4) . . ?
C8 O2 Dy1 126.4(3) . . ?
C5 O2 Dy1 125.7(3) . . ?
C5 O2 C8 107.8(4) . . ?
C23 O1 Dy1 125.6(3) . . ?
C23 O1 C22 106.8(4) . . ?
C22 O1 Dy1 127.6(3) . . ?
N009 N008 Dy1 70.9(2) . . ?
C2 N008 Dy1 173.8(3) . . ?
C2 N008 N009 108.3(4) . . ?
N008 N009 Dy1 74.7(2) . . ?
C4 N009 Dy1 173.2(3) . . ?
C4 N009 N008 107.2(4) . . ?
C36 C31 C32 114.8(4) . . ?
C36 C31 B1 125.2(4) . . ?
C32 C31 B1 119.9(4) . . ?
C30 C25 B1 118.8(4) . . ?
C26 C25 C30 115.3(4) . . ?
C26 C25 B1 125.7(4) . . ?
C44 C43 B1 124.0(4) . . ?
C44 C43 C48 115.1(4) . . ?
C48 C43 B1 120.8(4) . . ?
N008 C2 C3 109.0(4) . . ?
N008 C2 C1 122.0(5) . . ?
C3 C2 C1 129.0(5) . . ?
N009 C4 C3 109.9(4) . . ?
C38 C37 B1 120.2(4) . . ?
C42 C37 C38 114.7(4) . . ?
C42 C37 B1 125.0(4) . . ?
C31 C36 C35 123.1(5) . . ?
C39 C38 C37 123.1(4) . . ?
C29 C30 C25 122.1(5) . . ?
O4 C13 C14 105.5(4) . . ?
O5 C20 C17 105.3(4) . . ?
C35 C34 C33 119.5(5) . . ?
C2 C3 C4 105.6(4) . . ?
C33 C32 C31 122.9(5) . . ?
C34 C35 C36 119.6(5) . . ?
C41 C40 C39 119.0(5) . . ?
O3 C9 C10 105.8(4) . . ?
C13 C14 C15 102.2(4) . . ?
C40 C39 C38 119.8(5) . . ?
O5 C19 C18 105.7(4) . . ?
C18 C17 C20 102.5(4) . . ?
C34 C33 C32 120.0(5) . . ?
C11 C10 C9 103.3(4) . . ?
C31 B1 C43 110.3(4) . . ?
C31 B1 C37 112.5(4) . . ?
C25 B1 C31 104.3(3) . . ?
C25 B1 C43 112.1(4) . . ?
C25 B1 C37 112.4(4) . . ?
C37 B1 C43 105.5(3) . . ?
C43 C44 C45 123.2(5) . . ?
C19 C18 C17 101.4(4) . . ?
C25 C26 C27 122.4(5) . . ?
C37 C42 C41 122.6(5) . . ?
O1 C23 C24 106.3(4) . . ?
C47 C48 C43 122.5(5) . . ?
C40 C41 C42 120.8(5) . . ?
C28 C29 C30 120.8(5) . . ?
O1 C22 C21 104.2(4) . . ?
O4 C16 C15 106.5(4) . . ?
C7 C8 O2 107.7(5) . . ?
C16 C15 C14 103.1(4) . . ?
C46 C45 C44 119.1(6) . . ?
C27 C28 C29 118.7(5) . . ?
C46 C47 C48 120.0(6) . . ?
C28 C27 C26 120.7(5) . . ?
C24 C21 C22 103.3(5) . . ?
C21 C24 C23 106.5(5) . . ?
O2 C5 C6 106.0(4) . . ?
C47 C46 C45 120.1(5) . . ?
C12 C11 C10 108.5(5) . . ?
C11 C12 O3 110.7(5) . . ?
C7 C6 C5 106.5(5) . . ?
C8 C7 C6 110.8(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_3
_database_code_depnum_ccdc_archive 'CCDC 1991400'
loop_
_audit_author_name
_audit_author_address
'Zihan Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-04-28
_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         'C26 H49 Cl Dy N2 O5, C24 H20 B, C4 O'
_chemical_formula_sum            'C54 H69 B Cl Dy N2 O6'
_chemical_formula_weight         1050.87
_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'
B B 0.0013 0.0007 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.130(3)
_cell_length_b                   12.685(3)
_cell_length_c                   17.772(4)
_cell_angle_alpha                81.348(3)
_cell_angle_beta                 77.247(3)
_cell_angle_gamma                85.637(3)
_cell_volume                     2634.2(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.715
_cell_measurement_theta_min      2.318
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0887 before and 0.0368 after correction.
The Ratio of minimum to maximum transmission is 0.7337.
The λ/2 correction factor is 0.0015.
;
_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    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28634
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.743
_diffrn_reflns_theta_min         1.625
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9775
_reflns_number_total             11020
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.402
_refine_diff_density_min         -2.770
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         11020
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+5.2044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0987
_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
 C51-C52 = C53-C54 = C52-C53
 1.54 with sigma of 0.001
 C51-O6 = C54-O6
 1.46 with sigma of 0.01
 C51-C53
 2.4 with sigma of 0.01
3. Rigid bond restraints
 C23, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C24 \\sim C25 \\sim C23 \\sim O1: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(C2) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
5.a Ternary CH refined with riding coordinates:
 C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C18(H18A,H18B), C7(H7A,H7B), C15(H15A,H15B), C19(H19A,H19B),
 C10(H10A,H10B), C23(H23A,H23B), C11(H11A,H11B), C17(H17A,H17B), C26(H26A,H26B),
  C9(H9A,H9B), C22(H22A,H22B), C16(H16A,H16B), C8(H8A,H8B), C12(H12A,H12B),
 C13(H13A,H13B), C20(H20A,H20B), C25(H25A,H25B), C21(H21A,H21B), C24(H24A,H24B)
5.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C43(H43), C6(H6), C49(H49), C45(H45), C50(H50), C31(H31), C41(H41),
 C37(H37), C38(H38), C5(H5), C29(H29), C34(H34), C47(H47), C39(H39), C40(H40),
 C46(H46), C33(H33), C44(H44), C28(H28), C32(H32), C27(H27)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_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 0.79771(2) 0.35063(2) 0.20008(2) 0.02424(6) Uani 1 1 d . . . . .
Cl1 Cl 0.94303(8) 0.30126(7) 0.07655(5) 0.0339(2) Uani 1 1 d . . . . .
O2 O 0.7322(2) 0.48953(19) 0.10384(15) 0.0303(5) Uani 1 1 d . . . . .
O5 O 0.9470(2) 0.3044(2) 0.27358(15) 0.0323(6) Uani 1 1 d . . . . .
O3 O 0.6492(2) 0.2781(2) 0.15659(16) 0.0316(6) Uani 1 1 d . . . . .
O4 O 0.7998(2) 0.15592(19) 0.23966(16) 0.0315(6) Uani 1 1 d . . . . .
O1 O 0.9060(2) 0.5063(2) 0.18728(17) 0.0404(5) Uani 1 1 d . U . . .
N2 N 0.6814(3) 0.3495(2) 0.32511(18) 0.0288(6) Uani 1 1 d . . . . .
N1 N 0.6559(3) 0.4422(2) 0.27872(18) 0.0302(7) Uani 1 1 d . . . . .
C42 C 0.3119(3) 0.7269(3) 0.2267(2) 0.0273(7) Uani 1 1 d . . . . .
C48 C 0.2514(3) 0.9235(3) 0.1590(2) 0.0261(7) Uani 1 1 d . . . . .
C35 C 0.5109(3) 0.9282(3) 0.1180(2) 0.0297(7) Uani 1 1 d . . . . .
H35 H 0.4633 0.9616 0.0847 0.036 Uiso 1 1 calc R . . . .
C36 C 0.4609(3) 0.8742(3) 0.1909(2) 0.0266(7) Uani 1 1 d . . . . .
C30 C 0.2738(3) 0.9023(3) 0.3044(2) 0.0311(8) Uani 1 1 d . . . . .
C14 C 0.6787(3) 0.5926(3) 0.1223(2) 0.0355(9) Uani 1 1 d . . . . .
H14A H 0.7187 0.6234 0.1562 0.043 Uiso 1 1 calc R . . . .
H14B H 0.5986 0.5843 0.1494 0.043 Uiso 1 1 calc R . . . .
C18 C 0.7043(4) 0.0948(3) 0.2827(2) 0.0371(9) Uani 1 1 d . . . . .
H18A H 0.6649 0.0675 0.2469 0.045 Uiso 1 1 calc R . . . .
H18B H 0.6498 0.1389 0.3165 0.045 Uiso 1 1 calc R . . . .
C43 C 0.2641(3) 0.6577(3) 0.2931(2) 0.0353(8) Uani 1 1 d . . . . .
H43 H 0.2335 0.6864 0.3402 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5682(4) 0.4932(3) 0.3206(2) 0.0390(9) Uani 1 1 d . . . . .
H6 H 0.5336 0.5591 0.3025 0.047 Uiso 1 1 calc R . . . .
C49 C 0.2441(3) 1.0356(3) 0.1496(2) 0.0314(8) Uani 1 1 d . . . . .
H49 H 0.2834 1.0714 0.1782 0.038 Uiso 1 1 calc R . . . .
C45 C 0.1229(3) 1.0468(4) 0.0575(2) 0.0407(10) Uani 1 1 d . . . . .
H45 H 0.0798 1.0879 0.0240 0.049 Uiso 1 1 calc R . . . .
C50 C 0.1821(3) 1.0963(3) 0.1003(2) 0.0381(9) Uani 1 1 d . . . . .
H50 H 0.1799 1.1719 0.0958 0.046 Uiso 1 1 calc R . . . .
C31 C 0.3337(4) 0.9632(3) 0.3404(2) 0.0375(9) Uani 1 1 d . . . . .
H31 H 0.4096 0.9792 0.3160 0.045 Uiso 1 1 calc R . . . .
C41 C 0.3577(3) 0.6768(3) 0.1604(2) 0.0341(8) Uani 1 1 d . . . . .
H41 H 0.3936 0.7195 0.1141 0.041 Uiso 1 1 calc R . . . .
C7 C 0.6621(4) 0.2118(3) 0.0940(2) 0.0382(9) Uani 1 1 d . . . . .
H7A H 0.6840 0.1371 0.1120 0.046 Uiso 1 1 calc R . . . .
H7B H 0.7201 0.2398 0.0482 0.046 Uiso 1 1 calc R . . . .
C37 C 0.5365(3) 0.8259(3) 0.2372(2) 0.0338(8) Uani 1 1 d . . . . .
H37 H 0.5067 0.7876 0.2869 0.041 Uiso 1 1 calc R . . . .
C4 C 0.6090(3) 0.3452(3) 0.3945(2) 0.0339(8) Uani 1 1 d . . . . .
C38 C 0.6532(3) 0.8324(3) 0.2126(3) 0.0397(9) Uani 1 1 d . . . . .
H38 H 0.7014 0.7994 0.2457 0.048 Uiso 1 1 calc R . . . .
C5 C 0.5356(4) 0.4361(3) 0.3938(3) 0.0445(10) Uani 1 1 d . . . . .
H5 H 0.4760 0.4545 0.4350 0.053 Uiso 1 1 calc R . . . .
C29 C 0.1611(3) 0.8847(4) 0.3438(2) 0.0400(9) Uani 1 1 d . . . . .
H29 H 0.1157 0.8463 0.3211 0.048 Uiso 1 1 calc R . . . .
C34 C 0.6280(3) 0.9349(3) 0.0924(3) 0.0362(9) Uani 1 1 d . . . . .
H34 H 0.6587 0.9721 0.0425 0.043 Uiso 1 1 calc R . . . .
C47 C 0.1917(3) 0.8762(3) 0.1145(3) 0.0369(9) Uani 1 1 d . . . . .
H47 H 0.1941 0.8006 0.1181 0.044 Uiso 1 1 calc R . . . .
C39 C 0.3036(3) 0.5028(3) 0.2256(3) 0.0430(10) Uani 1 1 d . . . . .
H39 H 0.2997 0.4284 0.2252 0.052 Uiso 1 1 calc R . . . .
C40 C 0.3530(4) 0.5676(3) 0.1594(3) 0.0411(10) Uani 1 1 d . . . . .
H40 H 0.3841 0.5378 0.1129 0.049 Uiso 1 1 calc R . . . .
C15 C 0.8902(4) 0.0784(3) 0.2166(3) 0.0415(10) Uani 1 1 d . . . . .
H15A H 0.9648 0.1080 0.2128 0.050 Uiso 1 1 calc R . . . .
H15B H 0.8875 0.0581 0.1654 0.050 Uiso 1 1 calc R . . . .
C46 C 0.1283(4) 0.9375(4) 0.0648(3) 0.0462(11) Uani 1 1 d . . . . .
H46 H 0.0887 0.9026 0.0358 0.055 Uiso 1 1 calc R . . . .
C19 C 1.0685(3) 0.3120(4) 0.2400(3) 0.0453(11) Uani 1 1 d . . . . .
H19A H 1.0915 0.3865 0.2342 0.054 Uiso 1 1 calc R . . . .
H19B H 1.0878 0.2871 0.1883 0.054 Uiso 1 1 calc R . . . .
C10 C 0.5296(3) 0.3021(3) 0.1860(3) 0.0424(10) Uani 1 1 d . . . . .
H10A H 0.5092 0.3776 0.1690 0.051 Uiso 1 1 calc R . . . .
H10B H 0.5104 0.2884 0.2436 0.051 Uiso 1 1 calc R . . . .
C23 C 0.9747(4) 0.5583(4) 0.1155(3) 0.0483(6) Uani 1 1 d . U . . .
H23A H 1.0318 0.5067 0.0911 0.058 Uiso 1 1 calc R . . . .
H23B H 0.9265 0.5870 0.0782 0.058 Uiso 1 1 calc R . . . .
B1 B 0.3239(3) 0.8570(3) 0.2213(2) 0.0254(8) Uani 1 1 d . . . . .
C3 C 0.6151(4) 0.2551(3) 0.4593(3) 0.0444(10) Uani 1 1 d . . . . .
H3 H 0.6805 0.2061 0.4402 0.053 Uiso 1 1 calc R . . . .
C33 C 0.6996(3) 0.8868(3) 0.1403(3) 0.0403(10) Uani 1 1 d . . . . .
H33 H 0.7793 0.8913 0.1235 0.048 Uiso 1 1 calc R . . . .
C11 C 0.7290(4) 0.4821(3) 0.0243(2) 0.0425(10) Uani 1 1 d . . . . .
H11A H 0.6612 0.4447 0.0222 0.051 Uiso 1 1 calc R . . . .
H11B H 0.7972 0.4421 -0.0006 0.051 Uiso 1 1 calc R . . . .
C44 C 0.2596(4) 0.5479(3) 0.2927(3) 0.0446(10) Uani 1 1 d . . . . .
H44 H 0.2261 0.5038 0.3390 0.054 Uiso 1 1 calc R . . . .
C17 C 0.7559(4) 0.0040(3) 0.3309(3) 0.0491(11) Uani 1 1 d . . . . .
H17A H 0.7094 -0.0595 0.3419 0.059 Uiso 1 1 calc R . . . .
H17B H 0.7638 0.0252 0.3808 0.059 Uiso 1 1 calc R . . . .
C26 C 0.9072(4) 0.5671(4) 0.2504(3) 0.0440(10) Uani 1 1 d . . . . .
H26A H 0.9435 0.5240 0.2903 0.053 Uiso 1 1 calc R . . . .
H26B H 0.8292 0.5887 0.2754 0.053 Uiso 1 1 calc R . . . .
C9 C 0.4682(4) 0.2279(4) 0.1514(3) 0.0475(11) Uani 1 1 d . . . . .
H9A H 0.4590 0.1575 0.1842 0.057 Uiso 1 1 calc R . . . .
H9B H 0.3929 0.2590 0.1450 0.057 Uiso 1 1 calc R . . . .
C22 C 0.9308(4) 0.2567(4) 0.3546(2) 0.0412(10) Uani 1 1 d . . . . .
H22A H 0.8953 0.1871 0.3626 0.049 Uiso 1 1 calc R . . . .
H22B H 0.8822 0.3042 0.3889 0.049 Uiso 1 1 calc R . . . .
C28 C 0.1133(4) 0.9207(4) 0.4142(3) 0.0535(12) Uani 1 1 d . . . . .
H28 H 0.0372 0.9060 0.4389 0.064 Uiso 1 1 calc R . . . .
C16 C 0.8713(4) -0.0181(4) 0.2798(3) 0.0542(13) Uani 1 1 d . . . . .
H16A H 0.8717 -0.0844 0.2566 0.065 Uiso 1 1 calc R . . . .
H16B H 0.9310 -0.0257 0.3106 0.065 Uiso 1 1 calc R . . . .
C8 C 0.5459(4) 0.2190(4) 0.0740(3) 0.0471(11) Uani 1 1 d . . . . .
H8A H 0.5371 0.2826 0.0357 0.057 Uiso 1 1 calc R . . . .
H8B H 0.5321 0.1543 0.0531 0.057 Uiso 1 1 calc R . . . .
C12 C 0.7249(7) 0.5932(4) -0.0160(3) 0.0708(18) Uani 1 1 d . . . . .
H12A H 0.8007 0.6126 -0.0471 0.085 Uiso 1 1 calc R . . . .
H12B H 0.6713 0.6006 -0.0514 0.085 Uiso 1 1 calc R . . . .
C32 C 0.2859(4) 1.0010(4) 0.4108(3) 0.0505(12) Uani 1 1 d . . . . .
H32 H 0.3290 1.0428 0.4327 0.061 Uiso 1 1 calc R . . . .
C13 C 0.6869(6) 0.6631(4) 0.0452(3) 0.0689(17) Uani 1 1 d . . . . .
H13A H 0.6123 0.6982 0.0412 0.083 Uiso 1 1 calc R . . . .
H13B H 0.7418 0.7190 0.0398 0.083 Uiso 1 1 calc R . . . .
C20 C 1.1258(4) 0.2405(5) 0.2973(3) 0.0613(14) Uani 1 1 d . . . . .
H20A H 1.1385 0.1670 0.2837 0.074 Uiso 1 1 calc R . . . .
H20B H 1.1993 0.2684 0.2985 0.074 Uiso 1 1 calc R . . . .
C27 C 0.1763(5) 0.9781(4) 0.4488(3) 0.0566(13) Uani 1 1 d . . . . .
H27 H 0.1447 1.0014 0.4977 0.068 Uiso 1 1 calc R . . . .
C25 C 0.9741(5) 0.6638(4) 0.2136(3) 0.0554(7) Uani 1 1 d . U . . .
H25A H 0.9235 0.7287 0.2113 0.066 Uiso 1 1 calc R . . . .
H25B H 1.0311 0.6741 0.2437 0.066 Uiso 1 1 calc R . . . .
C2 C 0.6395(7) 0.2978(5) 0.5302(3) 0.0806(19) Uani 1 1 d . U . . .
H2A H 0.7048 0.3430 0.5135 0.121 Uiso 1 1 calc GR . . . .
H2B H 0.6558 0.2378 0.5684 0.121 Uiso 1 1 calc GR . . . .
H2C H 0.5732 0.3399 0.5539 0.121 Uiso 1 1 calc GR . . . .
C21 C 1.0470(5) 0.2427(7) 0.3712(4) 0.083(2) Uani 1 1 d . U . . .
H21A H 1.0623 0.3026 0.3968 0.100 Uiso 1 1 calc R . . . .
H21B H 1.0544 0.1752 0.4061 0.100 Uiso 1 1 calc R . . . .
C1 C 0.5094(5) 0.1906(6) 0.4800(5) 0.096(3) Uani 1 1 d . . . . .
H1A H 0.4434 0.2367 0.4983 0.144 Uiso 1 1 calc GR . . . .
H1B H 0.5172 0.1317 0.5213 0.144 Uiso 1 1 calc GR . . . .
H1C H 0.4996 0.1619 0.4339 0.144 Uiso 1 1 calc GR . . . .
C24 C 1.0289(5) 0.6427(4) 0.1356(3) 0.0552(6) Uani 1 1 d . U . . .
H24A H 1.0241 0.7079 0.0978 0.066 Uiso 1 1 calc R . . . .
H24B H 1.1099 0.6224 0.1336 0.066 Uiso 1 1 calc R . . . .
O6 O 0.9561(7) 0.6457(7) 0.4366(5) 0.167(3) Uani 1 1 d D U . . .
C51 C 0.8709(9) 0.7326(7) 0.4266(7) 0.145(4) Uani 1 1 d D . . . .
C54 C 0.9120(9) 0.5408(7) 0.4406(7) 0.145(4) Uani 1 1 d D U . . .
C52 C 0.7644(9) 0.6774(10) 0.4218(9) 0.227(7) Uani 1 1 d D U . . .
C53 C 0.7845(9) 0.5668(9) 0.4671(9) 0.215(6) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cl1 2.6184(10) . ?
Dy1 O2 2.478(2) . ?
Dy1 O5 2.446(3) . ?
Dy1 O3 2.402(2) . ?
Dy1 O4 2.464(2) . ?
Dy1 O1 2.410(3) . ?
Dy1 N2 2.353(3) . ?
Dy1 N1 2.320(3) . ?
O2 C14 1.465(4) . ?
O2 C11 1.440(5) . ?
O5 C19 1.467(5) . ?
O5 C22 1.452(5) . ?
O3 C7 1.468(5) . ?
O3 C10 1.455(5) . ?
O4 C18 1.447(5) . ?
O4 C15 1.448(5) . ?
O1 C23 1.455(5) . ?
O1 C26 1.457(5) . ?
N2 N1 1.387(4) . ?
N2 C4 1.344(5) . ?
N1 C6 1.340(5) . ?
C42 C43 1.401(5) . ?
C42 C41 1.409(5) . ?
C42 B1 1.654(5) . ?
C48 C49 1.404(5) . ?
C48 C47 1.405(5) . ?
C48 B1 1.657(5) . ?
C35 C36 1.401(5) . ?
C35 C34 1.398(5) . ?
C36 C37 1.411(5) . ?
C36 B1 1.650(5) . ?
C30 C31 1.405(6) . ?
C30 C29 1.409(5) . ?
C30 B1 1.640(5) . ?
C14 C13 1.507(6) . ?
C18 C17 1.510(6) . ?
C43 C44 1.400(6) . ?
C6 C5 1.381(6) . ?
C49 C50 1.387(5) . ?
C45 C50 1.393(6) . ?
C45 C46 1.371(7) . ?
C31 C32 1.395(6) . ?
C41 C40 1.393(5) . ?
C7 C8 1.521(6) . ?
C37 C38 1.391(6) . ?
C4 C5 1.403(6) . ?
C4 C3 1.505(5) . ?
C38 C33 1.386(6) . ?
C29 C28 1.387(6) . ?
C34 C33 1.392(6) . ?
C47 C46 1.406(6) . ?
C39 C40 1.376(6) . ?
C39 C44 1.383(7) . ?
C15 C16 1.526(6) . ?
C19 C20 1.510(6) . ?
C10 C9 1.516(6) . ?
C23 C24 1.426(7) . ?
C3 C2 1.536(7) . ?
C3 C1 1.519(7) . ?
C11 C12 1.485(6) . ?
C17 C16 1.522(7) . ?
C26 C25 1.505(6) . ?
C9 C8 1.500(7) . ?
C22 C21 1.495(7) . ?
C28 C27 1.384(8) . ?
C12 C13 1.480(7) . ?
C32 C27 1.382(7) . ?
C20 C21 1.447(8) . ?
C25 C24 1.453(7) . ?
O6 C51 1.471(8) . ?
O6 C54 1.458(8) . ?
C51 C52 1.5392(11) . ?
C54 C53 1.5397(11) . ?
C52 C53 1.5398(11) . ?

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 Cl1 82.70(6) . . ?
O5 Dy1 Cl1 87.97(7) . . ?
O5 Dy1 O2 143.03(8) . . ?
O5 Dy1 O4 72.51(9) . . ?
O3 Dy1 Cl1 89.92(7) . . ?
O3 Dy1 O2 72.48(9) . . ?
O3 Dy1 O5 143.46(9) . . ?
O3 Dy1 O4 71.00(9) . . ?
O3 Dy1 O1 144.34(9) . . ?
O4 Dy1 Cl1 83.54(7) . . ?
O4 Dy1 O2 140.82(9) . . ?
O1 Dy1 Cl1 86.14(8) . . ?
O1 Dy1 O2 71.87(9) . . ?
O1 Dy1 O5 71.87(9) . . ?
O1 Dy1 O4 143.17(9) . . ?
N2 Dy1 Cl1 164.84(8) . . ?
N2 Dy1 O2 111.72(10) . . ?
N2 Dy1 O5 83.01(10) . . ?
N2 Dy1 O3 90.11(10) . . ?
N2 Dy1 O4 82.13(10) . . ?
N2 Dy1 O1 102.46(10) . . ?
N1 Dy1 Cl1 160.52(8) . . ?
N1 Dy1 O2 77.98(10) . . ?
N1 Dy1 O5 106.00(10) . . ?
N1 Dy1 O3 86.72(10) . . ?
N1 Dy1 O4 113.28(10) . . ?
N1 Dy1 O1 85.46(11) . . ?
N1 Dy1 N2 34.51(10) . . ?
C14 O2 Dy1 124.0(2) . . ?
C11 O2 Dy1 128.0(2) . . ?
C11 O2 C14 107.8(3) . . ?
C19 O5 Dy1 124.6(2) . . ?
C22 O5 Dy1 125.8(2) . . ?
C22 O5 C19 109.4(3) . . ?
C7 O3 Dy1 127.0(2) . . ?
C10 O3 Dy1 123.4(2) . . ?
C10 O3 C7 109.4(3) . . ?
C18 O4 Dy1 126.1(2) . . ?
C18 O4 C15 105.9(3) . . ?
C15 O4 Dy1 127.6(2) . . ?
C23 O1 Dy1 126.0(2) . . ?
C23 O1 C26 109.2(3) . . ?
C26 O1 Dy1 124.7(2) . . ?
N1 N2 Dy1 71.44(18) . . ?
C4 N2 Dy1 175.5(3) . . ?
C4 N2 N1 108.4(3) . . ?
N2 N1 Dy1 74.04(18) . . ?
C6 N1 Dy1 175.3(3) . . ?
C6 N1 N2 107.5(3) . . ?
C43 C42 C41 114.7(3) . . ?
C43 C42 B1 126.4(3) . . ?
C41 C42 B1 118.8(3) . . ?
C49 C48 C47 115.3(3) . . ?
C49 C48 B1 119.9(3) . . ?
C47 C48 B1 124.8(3) . . ?
C34 C35 C36 122.6(4) . . ?
C35 C36 C37 115.7(3) . . ?
C35 C36 B1 124.5(3) . . ?
C37 C36 B1 119.6(3) . . ?
C31 C30 C29 114.8(4) . . ?
C31 C30 B1 125.0(3) . . ?
C29 C30 B1 120.1(3) . . ?
O2 C14 C13 105.7(3) . . ?
O4 C18 C17 104.4(3) . . ?
C44 C43 C42 122.4(4) . . ?
N1 C6 C5 110.1(4) . . ?
C50 C49 C48 122.9(4) . . ?
C46 C45 C50 118.5(4) . . ?
C49 C50 C45 120.3(4) . . ?
C32 C31 C30 122.4(4) . . ?
C40 C41 C42 123.2(4) . . ?
O3 C7 C8 104.3(3) . . ?
C38 C37 C36 122.2(4) . . ?
N2 C4 C5 108.7(3) . . ?
N2 C4 C3 121.9(3) . . ?
C5 C4 C3 129.4(4) . . ?
C33 C38 C37 120.4(4) . . ?
C6 C5 C4 105.3(4) . . ?
C28 C29 C30 123.1(4) . . ?
C33 C34 C35 119.8(4) . . ?
C48 C47 C46 121.8(4) . . ?
C40 C39 C44 118.9(4) . . ?
C39 C40 C41 120.1(4) . . ?
O4 C15 C16 106.0(4) . . ?
C45 C46 C47 121.0(4) . . ?
O5 C19 C20 104.8(3) . . ?
O3 C10 C9 104.9(3) . . ?
C24 C23 O1 107.1(4) . . ?
C42 B1 C48 110.7(3) . . ?
C36 B1 C42 104.4(3) . . ?
C36 B1 C48 111.3(3) . . ?
C30 B1 C42 113.1(3) . . ?
C30 B1 C48 105.8(3) . . ?
C30 B1 C36 111.8(3) . . ?
C4 C3 C2 110.3(4) . . ?
C4 C3 C1 111.7(4) . . ?
C1 C3 C2 112.3(5) . . ?
C38 C33 C34 119.2(4) . . ?
O2 C11 C12 106.6(3) . . ?
C39 C44 C43 120.6(4) . . ?
C18 C17 C16 103.7(4) . . ?
O1 C26 C25 105.9(4) . . ?
C8 C9 C10 102.5(4) . . ?
O5 C22 C21 105.1(4) . . ?
C27 C28 C29 120.2(5) . . ?
C17 C16 C15 105.2(3) . . ?
C9 C8 C7 102.4(4) . . ?
C13 C12 C11 106.8(4) . . ?
C27 C32 C31 120.6(5) . . ?
C12 C13 C14 106.7(4) . . ?
C21 C20 C19 104.0(4) . . ?
C32 C27 C28 118.8(4) . . ?
C24 C25 C26 105.6(4) . . ?
C20 C21 C22 107.1(5) . . ?
C23 C24 C25 109.5(4) . . ?
C54 O6 C51 112.3(8) . . ?
O6 C51 C52 105.4(7) . . ?
O6 C54 C53 100.1(8) . . ?
C51 C52 C53 100.3(5) . . ?
C54 C53 C52 104.6(7) . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1991402'
loop_
_audit_author_name
_audit_author_address
'Zihan Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_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         'C29 H53 Cl Dy N2 O5, C24 H20 B, C4 H8 O, H2 O'
_chemical_formula_sum            'C57 H83 B Cl Dy N2 O7'
_chemical_formula_weight         1117.01
_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'
B B 0.0013 0.0007 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.661(3)
_cell_length_b                   12.944(3)
_cell_length_c                   18.009(4)
_cell_angle_alpha                75.837(3)
_cell_angle_beta                 86.900(3)
_cell_angle_gamma                82.869(3)
_cell_volume                     2838.7(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7859
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      7859
_cell_measurement_theta_min      7859
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.786
_exptl_transmission_factor_min   0.740
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29433
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.717
_diffrn_reflns_theta_min         1.166
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9202
_reflns_number_total             11822
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.415
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.153
_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     596
_refine_ls_number_reflns         11822
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      12.126
_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)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-C56 = C6-C57
 1.45 with sigma of 0.01
 O6-C54 = C55-O6 = C56-C57
 2.35 with sigma of 0.01
 C54-C55 = C55-C56 = C54-C57
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O1W(H1WA,H1WB)
4.b Ternary CH refined with riding coordinates:
 C23(H23), C29(H29)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C20(H20A,H20B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B)
4.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C25(H25), C30(H30), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53)
4.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.64790(2) 0.67729(2) 0.31955(2) 0.02392(10) Uani 1 1 d . . . . .
B1 B 0.1451(5) 0.2024(5) 0.2850(4) 0.0242(12) Uani 1 1 d . . . . .
C1 C 0.4039(5) 0.6687(5) 0.2444(4) 0.0401(15) Uani 1 1 d . . . . .
H1A H 0.4362 0.6909 0.1925 0.048 Uiso 1 1 calc R . . . .
H1B H 0.3707 0.7336 0.2602 0.048 Uiso 1 1 calc R . . . .
C2 C 0.3221(6) 0.5933(6) 0.2448(4) 0.0498(18) Uani 1 1 d . . . . .
H2A H 0.3407 0.5504 0.2064 0.060 Uiso 1 1 calc R . . . .
H2B H 0.2503 0.6329 0.2344 0.060 Uiso 1 1 calc R . . . .
C3 C 0.3274(5) 0.5232(6) 0.3252(4) 0.0473(17) Uani 1 1 d . . . . .
H3A H 0.3010 0.4534 0.3280 0.057 Uiso 1 1 calc R . . . .
H3B H 0.2860 0.5589 0.3619 0.057 Uiso 1 1 calc R . . . .
C4 C 0.4460(5) 0.5092(5) 0.3400(4) 0.0354(14) Uani 1 1 d . . . . .
H4A H 0.4586 0.4958 0.3955 0.042 Uiso 1 1 calc R . . . .
H4B H 0.4826 0.4484 0.3208 0.042 Uiso 1 1 calc R . . . .
C5 C 0.4246(5) 0.7290(5) 0.4366(4) 0.0356(14) Uani 1 1 d . . . . .
H5A H 0.4611 0.6759 0.4794 0.043 Uiso 1 1 calc R . . . .
H5B H 0.3763 0.6923 0.4130 0.043 Uiso 1 1 calc R . . . .
C6 C 0.3632(5) 0.8192(5) 0.4650(3) 0.0319(13) Uani 1 1 d D . . . .
H6A H 0.3640 0.8037 0.5217 0.038 Uiso 1 1 calc R . . . .
H6B H 0.2883 0.8303 0.4488 0.038 Uiso 1 1 calc R . . . .
C7 C 0.4192(5) 0.9182(5) 0.4293(4) 0.0348(14) Uani 1 1 d . . . . .
H7A H 0.3682 0.9841 0.4181 0.042 Uiso 1 1 calc R . . . .
H7B H 0.4752 0.9270 0.4628 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4666(4) 0.8905(4) 0.3564(3) 0.0275(12) Uani 1 1 d . . . . .
H8A H 0.4123 0.9051 0.3165 0.033 Uiso 1 1 calc R . . . .
H8B H 0.5269 0.9321 0.3364 0.033 Uiso 1 1 calc R . . . .
C9 C 0.7303(5) 0.8560(5) 0.4171(4) 0.0368(14) Uani 1 1 d . . . . .
H9A H 0.7624 0.7941 0.4564 0.044 Uiso 1 1 calc R . . . .
H9B H 0.6583 0.8797 0.4353 0.044 Uiso 1 1 calc R . . . .
C10 C 0.7981(10) 0.9447(9) 0.4013(7) 0.098(4) Uani 1 1 d . U . . .
H10 H 0.8257 0.9734 0.4390 0.118 Uiso 1 1 calc R . . . .
C11 C 0.8156(10) 0.9808(9) 0.3199(6) 0.096(4) Uani 1 1 d . . . . .
H11 H 0.8424 1.0456 0.2937 0.115 Uiso 1 1 calc R . . . .
C12 C 0.7847(6) 0.8997(6) 0.2858(4) 0.0460(17) Uani 1 1 d . . . . .
H12A H 0.8487 0.8591 0.2682 0.055 Uiso 1 1 calc R . . . .
H12B H 0.7398 0.9334 0.2411 0.055 Uiso 1 1 calc R . . . .
C13 C 0.9125(5) 0.6356(6) 0.3826(4) 0.0456(17) Uani 1 1 d . . . . .
H13A H 0.8976 0.5792 0.4287 0.055 Uiso 1 1 calc R . . . .
H13B H 0.9001 0.7060 0.3960 0.055 Uiso 1 1 calc R . . . .
C14 C 1.0263(5) 0.6158(6) 0.3547(4) 0.0423(16) Uani 1 1 d . . . . .
H14A H 1.0637 0.5509 0.3884 0.051 Uiso 1 1 calc R . . . .
H14B H 1.0653 0.6778 0.3538 0.051 Uiso 1 1 calc R . . . .
C15 C 1.0184(5) 0.6001(5) 0.2739(4) 0.0400(15) Uani 1 1 d . . . . .
H15A H 1.0296 0.6666 0.2348 0.048 Uiso 1 1 calc R . . . .
H15B H 1.0713 0.5411 0.2649 0.048 Uiso 1 1 calc R . . . .
C16 C 0.9067(5) 0.5727(6) 0.2726(4) 0.0446(16) Uani 1 1 d . . . . .
H16A H 0.8800 0.5934 0.2197 0.053 Uiso 1 1 calc R . . . .
H16B H 0.9037 0.4948 0.2933 0.053 Uiso 1 1 calc R . . . .
C17 C 0.7177(6) 0.3984(5) 0.3528(4) 0.0435(16) Uani 1 1 d . . . . .
H17A H 0.6554 0.3763 0.3858 0.052 Uiso 1 1 calc R . . . .
H17B H 0.7750 0.4067 0.3855 0.052 Uiso 1 1 calc R . . . .
C18 C 0.7552(5) 0.3187(5) 0.3073(4) 0.0448(17) Uani 1 1 d . . . . .
H18A H 0.7417 0.2455 0.3355 0.054 Uiso 1 1 calc R . . . .
H18B H 0.8323 0.3190 0.2947 0.054 Uiso 1 1 calc R . . . .
C19 C 0.6896(6) 0.3561(5) 0.2348(4) 0.0479(17) Uani 1 1 d . . . . .
H19A H 0.7278 0.3331 0.1911 0.058 Uiso 1 1 calc R . . . .
H19B H 0.6197 0.3276 0.2429 0.058 Uiso 1 1 calc R . . . .
C20 C 0.6760(5) 0.4774(5) 0.2211(4) 0.0347(13) Uani 1 1 d . . . . .
H20A H 0.7306 0.5089 0.1838 0.042 Uiso 1 1 calc R . . . .
H20B H 0.6046 0.5077 0.2009 0.042 Uiso 1 1 calc R . . . .
C21 C 0.5155(5) 1.0868(5) 0.0950(4) 0.0399(15) Uani 1 1 d . . . . .
H21A H 0.5859 1.1026 0.1061 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.4616 1.1452 0.1019 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.5153 1.0801 0.0419 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.3825(5) 0.9541(5) 0.1313(4) 0.0422(16) Uani 1 1 d . . . . .
H22A H 0.3871 0.9354 0.0816 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.3286 1.0158 0.1296 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.3625 0.8929 0.1713 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.4902(5) 0.9823(5) 0.1491(4) 0.0339(13) Uani 1 1 d . . . . .
H23 H 0.4851 0.9936 0.2022 0.041 Uiso 1 1 calc R . . . .
C24 C 0.5772(4) 0.8923(4) 0.1476(3) 0.0277(12) Uani 1 1 d . . . . .
C25 C 0.6460(5) 0.8777(5) 0.0870(3) 0.0350(14) Uani 1 1 d . . . . .
H25 H 0.6488 0.9237 0.0372 0.042 Uiso 1 1 calc R . . . .
C26 C 0.7104(5) 0.7808(5) 0.1150(3) 0.0319(13) Uani 1 1 d . . . . .
C27 C 0.8999(7) 0.7896(8) 0.0724(8) 0.099(4) Uani 1 1 d . . . . .
H27A H 0.8853 0.8632 0.0414 0.149 Uiso 1 1 calc GR . . . .
H27B H 0.9612 0.7526 0.0501 0.149 Uiso 1 1 calc GR . . . .
H27C H 0.9157 0.7911 0.1248 0.149 Uiso 1 1 calc GR . . . .
C28 C 0.7771(9) 0.7304(10) -0.0063(5) 0.100(4) Uani 1 1 d . . . . .
H28A H 0.7119 0.6965 -0.0056 0.149 Uiso 1 1 calc GR . . . .
H28B H 0.8360 0.6903 -0.0286 0.149 Uiso 1 1 calc GR . . . .
H28C H 0.7665 0.8044 -0.0371 0.149 Uiso 1 1 calc GR . . . .
C29 C 0.8029(5) 0.7304(5) 0.0738(4) 0.0423(16) Uani 1 1 d . . . . .
H29 H 0.8209 0.6544 0.1029 0.051 Uiso 1 1 calc R . . . .
C30 C 0.0543(6) 0.4942(5) 0.0960(4) 0.0446(17) Uani 1 1 d . . . . .
H30 H 0.0340 0.5564 0.0568 0.054 Uiso 1 1 calc R . . . .
C31 C -0.0181(5) 0.4219(5) 0.1272(4) 0.0417(16) Uani 1 1 d . . . . .
H31 H -0.0883 0.4340 0.1082 0.050 Uiso 1 1 calc R . . . .
C32 C 0.0109(5) 0.3319(5) 0.1858(4) 0.0338(13) Uani 1 1 d . . . . .
H32 H -0.0406 0.2845 0.2066 0.041 Uiso 1 1 calc R . . . .
C33 C 0.1149(4) 0.3092(4) 0.2152(3) 0.0277(12) Uani 1 1 d . . . . .
C34 C 0.1855(5) 0.3829(5) 0.1817(3) 0.0312(13) Uani 1 1 d . . . . .
H34 H 0.2563 0.3707 0.1995 0.037 Uiso 1 1 calc R . . . .
C35 C 0.1572(6) 0.4733(5) 0.1236(4) 0.0435(16) Uani 1 1 d . . . . .
H35 H 0.2084 0.5211 0.1026 0.052 Uiso 1 1 calc R . . . .
C36 C 0.1175(5) -0.1081(5) 0.2213(4) 0.0449(17) Uani 1 1 d . . . . .
H36 H 0.1114 -0.1742 0.2086 0.054 Uiso 1 1 calc R . . . .
C37 C 0.0855(6) -0.0118(6) 0.1711(4) 0.0448(16) Uani 1 1 d . . . . .
H37 H 0.0577 -0.0117 0.1231 0.054 Uiso 1 1 calc R . . . .
C38 C 0.0930(5) 0.0850(5) 0.1894(4) 0.0345(13) Uani 1 1 d . . . . .
H38 H 0.0701 0.1498 0.1533 0.041 Uiso 1 1 calc R . . . .
C39 C 0.1325(4) 0.0913(4) 0.2585(3) 0.0266(12) Uani 1 1 d . . . . .
C40 C 0.1666(5) -0.0097(5) 0.3082(4) 0.0333(13) Uani 1 1 d . . . . .
H40 H 0.1960 -0.0105 0.3558 0.040 Uiso 1 1 calc R . . . .
C41 C 0.1590(5) -0.1065(5) 0.2907(4) 0.0379(14) Uani 1 1 d . . . . .
H41 H 0.1822 -0.1719 0.3261 0.045 Uiso 1 1 calc R . . . .
C42 C -0.0660(5) 0.2401(6) 0.4882(4) 0.0389(15) Uani 1 1 d . . . . .
H42 H -0.1080 0.2483 0.5321 0.047 Uiso 1 1 calc R . . . .
C43 C -0.0586(5) 0.1460(6) 0.4646(4) 0.0408(15) Uani 1 1 d . . . . .
H43 H -0.0976 0.0896 0.4916 0.049 Uiso 1 1 calc R . . . .
C44 C 0.0051(4) 0.1330(5) 0.4020(4) 0.0326(13) Uani 1 1 d . . . . .
H44 H 0.0093 0.0667 0.3876 0.039 Uiso 1 1 calc R . . . .
C45 C 0.0642(4) 0.2136(4) 0.3583(3) 0.0266(12) Uani 1 1 d . . . . .
C46 C 0.0515(5) 0.3082(5) 0.3835(3) 0.0313(13) Uani 1 1 d . . . . .
H46 H 0.0878 0.3663 0.3558 0.038 Uiso 1 1 calc R . . . .
C47 C -0.0116(5) 0.3222(5) 0.4472(4) 0.0365(14) Uani 1 1 d . . . . .
H47 H -0.0168 0.3882 0.4621 0.044 Uiso 1 1 calc R . . . .
C48 C 0.4067(5) 0.2186(5) 0.3951(4) 0.0380(14) Uani 1 1 d . . . . .
H48 H 0.4236 0.2355 0.4412 0.046 Uiso 1 1 calc R . . . .
C49 C 0.3013(5) 0.2198(5) 0.3771(4) 0.0328(13) Uani 1 1 d . . . . .
H49 H 0.2473 0.2376 0.4121 0.039 Uiso 1 1 calc R . . . .
C50 C 0.2703(4) 0.1961(4) 0.3104(3) 0.0270(12) Uani 1 1 d . . . . .
C51 C 0.3529(5) 0.1721(5) 0.2611(4) 0.0332(13) Uani 1 1 d . . . . .
H51 H 0.3361 0.1565 0.2145 0.040 Uiso 1 1 calc R . . . .
C52 C 0.4609(5) 0.1701(5) 0.2779(4) 0.0378(14) Uani 1 1 d . . . . .
H52 H 0.5153 0.1533 0.2429 0.045 Uiso 1 1 calc R . . . .
C53 C 0.4873(5) 0.1927(5) 0.3451(4) 0.0384(15) Uani 1 1 d . . . . .
H53 H 0.5599 0.1904 0.3571 0.046 Uiso 1 1 calc R . . . .
C54 C 0.8214(14) 0.1456(12) 0.0933(6) 0.171(7) Uiso 1 1 d D . . . .
H54A H 0.7919 0.0870 0.1318 0.205 Uiso 1 1 calc R . . . .
H54B H 0.8909 0.1572 0.1106 0.205 Uiso 1 1 calc R . . . .
C55 C 0.7478(11) 0.2437(11) 0.0798(7) 0.118(4) Uiso 1 1 d D . . . .
H55A H 0.7785 0.2986 0.0990 0.142 Uiso 1 1 calc R . . . .
H55B H 0.6802 0.2292 0.1085 0.142 Uiso 1 1 calc R . . . .
C56 C 0.7255(17) 0.2860(13) -0.0037(9) 0.236(11) Uiso 1 1 d D . . . .
H56A H 0.6498 0.2839 -0.0138 0.283 Uiso 1 1 calc R . . . .
H56B H 0.7429 0.3607 -0.0220 0.283 Uiso 1 1 calc R . . . .
C57 C 0.8315(9) 0.1217(9) 0.0166(6) 0.095(3) Uiso 1 1 d D . . . .
H57A H 0.9070 0.0983 0.0057 0.113 Uiso 1 1 calc R . . . .
H57B H 0.7893 0.0625 0.0160 0.113 Uiso 1 1 calc R . . . .
Cl1 Cl 0.66519(12) 0.57288(12) 0.46295(8) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.5995(4) 0.8094(4) 0.2083(3) 0.0284(10) Uani 1 1 d . . . . .
N2 N 0.6814(4) 0.7404(4) 0.1885(3) 0.0272(10) Uani 1 1 d . . . . .
O1 O 0.6884(3) 0.4993(3) 0.2950(2) 0.0309(9) Uani 1 1 d . . . . .
O2 O 0.4842(3) 0.6100(3) 0.2985(2) 0.0291(9) Uani 1 1 d . . . . .
O3 O 0.5023(3) 0.7772(3) 0.3799(2) 0.0281(8) Uani 1 1 d . . . . .
O4 O 0.7252(3) 0.8273(3) 0.3436(2) 0.0296(9) Uani 1 1 d . . . . .
O5 O 0.8438(3) 0.6341(3) 0.3211(2) 0.0330(9) Uani 1 1 d . . . . .
O6 O 0.7950(10) 0.2138(11) -0.0406(5) 0.183(5) Uiso 1 1 d D . . . .
O1W O 0.4823(18) 0.4747(18) 0.0517(11) 0.323(11) Uiso 1 1 d . . . . .
H1WA H 0.4092 0.4578 0.0471 0.388 Uiso 1 1 d R . . . .
H1WB H 0.5340 0.4106 0.0702 0.388 Uiso 1 1 d 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 Cl1 2.6122(15) . ?
Dy1 N1 2.348(5) . ?
Dy1 N2 2.334(5) . ?
Dy1 O1 2.438(4) . ?
Dy1 O2 2.428(4) . ?
Dy1 O3 2.476(4) . ?
Dy1 O4 2.417(4) . ?
Dy1 O5 2.474(4) . ?
B1 C33 1.645(8) . ?
B1 C39 1.649(8) . ?
B1 C45 1.652(8) . ?
B1 C50 1.660(8) . ?
C1 C2 1.507(9) . ?
C1 O2 1.453(7) . ?
C2 C3 1.509(10) . ?
C3 C4 1.519(9) . ?
C4 O2 1.462(7) . ?
C5 C6 1.502(8) . ?
C5 O3 1.460(7) . ?
C6 C7 1.527(8) . ?
C7 C8 1.518(8) . ?
C8 O3 1.445(6) . ?
C9 C10 1.482(11) . ?
C9 O4 1.466(7) . ?
C10 C11 1.439(14) . ?
C11 C12 1.440(11) . ?
C12 O4 1.463(7) . ?
C13 C14 1.513(9) . ?
C13 O5 1.450(7) . ?
C14 C15 1.527(10) . ?
C15 C16 1.504(9) . ?
C16 O5 1.462(7) . ?
C17 C18 1.488(9) . ?
C17 O1 1.478(8) . ?
C18 C19 1.528(10) . ?
C19 C20 1.517(9) . ?
C20 O1 1.448(7) . ?
C21 C23 1.520(9) . ?
C22 C23 1.525(9) . ?
C23 C24 1.505(8) . ?
C24 C25 1.394(8) . ?
C24 N1 1.345(7) . ?
C25 C26 1.404(8) . ?
C26 C29 1.517(8) . ?
C26 N2 1.348(8) . ?
C27 C29 1.522(11) . ?
C28 C29 1.496(11) . ?
C30 C31 1.389(10) . ?
C30 C35 1.391(10) . ?
C31 C32 1.393(9) . ?
C32 C33 1.416(8) . ?
C33 C34 1.395(8) . ?
C34 C35 1.389(9) . ?
C36 C37 1.378(10) . ?
C36 C41 1.388(10) . ?
C37 C38 1.388(9) . ?
C38 C39 1.389(8) . ?
C39 C40 1.425(8) . ?
C40 C41 1.380(8) . ?
C42 C43 1.376(9) . ?
C42 C47 1.375(9) . ?
C43 C44 1.383(9) . ?
C44 C45 1.412(8) . ?
C45 C46 1.395(8) . ?
C46 C47 1.398(8) . ?
C48 C49 1.388(8) . ?
C48 C53 1.389(9) . ?
C49 C50 1.397(8) . ?
C50 C51 1.391(8) . ?
C51 C52 1.412(8) . ?
C52 C53 1.381(9) . ?
C54 C55 1.456(9) . ?
C54 C57 1.482(9) . ?
C55 C56 1.498(9) . ?
C56 O6 1.458(9) . ?
C57 O6 1.418(12) . ?
N1 N2 1.373(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Dy1 Cl1 162.15(12) . . ?
N1 Dy1 O1 112.37(15) . . ?
N1 Dy1 O2 83.21(14) . . ?
N1 Dy1 O3 83.49(15) . . ?
N1 Dy1 O4 79.64(15) . . ?
N1 Dy1 O5 109.59(15) . . ?
N2 Dy1 Cl1 162.84(12) . . ?
N2 Dy1 N1 34.10(16) . . ?
N2 Dy1 O1 85.20(15) . . ?
N2 Dy1 O2 92.70(15) . . ?
N2 Dy1 O3 117.59(15) . . ?
N2 Dy1 O4 89.69(15) . . ?
N2 Dy1 O5 82.41(15) . . ?
O1 Dy1 Cl1 83.77(10) . . ?
O1 Dy1 O3 137.82(13) . . ?
O1 Dy1 O5 72.75(13) . . ?
O2 Dy1 Cl1 95.90(10) . . ?
O2 Dy1 O1 70.31(13) . . ?
O2 Dy1 O3 73.44(13) . . ?
O2 Dy1 O5 143.01(13) . . ?
O3 Dy1 Cl1 79.19(10) . . ?
O4 Dy1 Cl1 91.61(10) . . ?
O4 Dy1 O1 144.25(13) . . ?
O4 Dy1 O2 145.38(13) . . ?
O4 Dy1 O3 74.91(13) . . ?
O4 Dy1 O5 71.51(13) . . ?
O5 Dy1 Cl1 81.79(11) . . ?
O5 Dy1 O3 140.63(13) . . ?
C33 B1 C39 111.3(5) . . ?
C33 B1 C45 107.2(4) . . ?
C33 B1 C50 110.5(4) . . ?
C39 B1 C45 110.7(4) . . ?
C39 B1 C50 107.7(4) . . ?
C45 B1 C50 109.4(5) . . ?
O2 C1 C2 106.4(5) . . ?
C1 C2 C3 102.9(5) . . ?
C2 C3 C4 102.0(5) . . ?
O2 C4 C3 105.3(5) . . ?
O3 C5 C6 106.5(5) . . ?
C5 C6 C7 105.6(5) . . ?
C8 C7 C6 101.2(5) . . ?
O3 C8 C7 103.9(4) . . ?
O4 C9 C10 105.0(6) . . ?
C11 C10 C9 109.4(7) . . ?
C10 C11 C12 106.9(7) . . ?
C11 C12 O4 108.2(6) . . ?
O5 C13 C14 107.5(5) . . ?
C13 C14 C15 105.3(5) . . ?
C16 C15 C14 103.3(5) . . ?
O5 C16 C15 105.1(5) . . ?
O1 C17 C18 104.6(6) . . ?
C17 C18 C19 103.9(5) . . ?
C20 C19 C18 103.7(5) . . ?
O1 C20 C19 105.7(5) . . ?
C21 C23 C22 110.6(5) . . ?
C24 C23 C21 111.8(5) . . ?
C24 C23 C22 111.6(5) . . ?
C25 C24 C23 128.4(5) . . ?
N1 C24 C23 123.1(5) . . ?
N1 C24 C25 108.5(5) . . ?
C24 C25 C26 105.7(5) . . ?
C25 C26 C29 127.5(6) . . ?
N2 C26 C25 108.7(5) . . ?
N2 C26 C29 123.8(5) . . ?
C26 C29 C27 109.8(6) . . ?
C28 C29 C26 112.5(6) . . ?
C28 C29 C27 109.5(8) . . ?
C31 C30 C35 118.4(6) . . ?
C30 C31 C32 120.9(6) . . ?
C31 C32 C33 121.8(6) . . ?
C32 C33 B1 120.1(5) . . ?
C34 C33 B1 124.4(5) . . ?
C34 C33 C32 115.5(5) . . ?
C35 C34 C33 123.1(6) . . ?
C34 C35 C30 120.2(6) . . ?
C37 C36 C41 118.5(6) . . ?
C36 C37 C38 121.1(6) . . ?
C37 C38 C39 122.8(6) . . ?
C38 C39 B1 126.2(5) . . ?
C38 C39 C40 114.5(5) . . ?
C40 C39 B1 119.3(5) . . ?
C41 C40 C39 123.2(6) . . ?
C40 C41 C36 119.9(6) . . ?
C47 C42 C43 119.0(6) . . ?
C42 C43 C44 120.5(6) . . ?
C43 C44 C45 123.2(6) . . ?
C44 C45 B1 125.9(5) . . ?
C46 C45 B1 120.2(5) . . ?
C46 C45 C44 113.9(5) . . ?
C45 C46 C47 123.6(6) . . ?
C42 C47 C46 119.8(6) . . ?
C53 C48 C49 119.4(6) . . ?
C48 C49 C50 123.6(6) . . ?
C49 C50 B1 124.9(5) . . ?
C51 C50 B1 119.5(5) . . ?
C51 C50 C49 115.5(5) . . ?
C50 C51 C52 122.2(6) . . ?
C53 C52 C51 120.0(6) . . ?
C52 C53 C48 119.3(6) . . ?
C55 C54 C57 102.4(8) . . ?
C54 C55 C56 111.4(7) . . ?
O6 C56 C55 103.9(7) . . ?
O6 C57 C54 110.5(8) . . ?
C24 N1 Dy1 173.8(4) . . ?
C24 N1 N2 109.1(5) . . ?
N2 N1 Dy1 72.4(3) . . ?
C26 N2 Dy1 173.6(4) . . ?
C26 N2 N1 108.1(5) . . ?
N1 N2 Dy1 73.5(3) . . ?
C17 O1 Dy1 126.1(4) . . ?
C20 O1 Dy1 123.3(3) . . ?
C20 O1 C17 110.3(4) . . ?
C1 O2 Dy1 124.5(3) . . ?
C1 O2 C4 108.5(4) . . ?
C4 O2 Dy1 126.9(3) . . ?
C5 O3 Dy1 125.5(3) . . ?
C8 O3 Dy1 126.6(3) . . ?
C8 O3 C5 107.0(4) . . ?
C9 O4 Dy1 127.5(3) . . ?
C12 O4 Dy1 123.8(4) . . ?
C12 O4 C9 108.4(5) . . ?
C13 O5 Dy1 126.3(3) . . ?
C13 O5 C16 106.1(4) . . ?
C16 O5 Dy1 125.4(3) . . ?
C57 O6 C56 108.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 N2 C26 -173.5(4) . . . . ?
B1 C33 C34 C35 -179.1(5) . . . . ?
B1 C39 C40 C41 -180.0(5) . . . . ?
B1 C45 C46 C47 -177.0(5) . . . . ?
B1 C50 C51 C52 177.2(5) . . . . ?
C1 C2 C3 C4 -38.1(7) . . . . ?
C2 C1 O2 Dy1 174.8(4) . . . . ?
C2 C1 O2 C4 -8.8(7) . . . . ?
C2 C3 C4 O2 33.4(7) . . . . ?
C3 C4 O2 Dy1 160.8(4) . . . . ?
C3 C4 O2 C1 -15.6(7) . . . . ?
C5 C6 C7 C8 27.9(6) . . . . ?
C6 C5 O3 Dy1 171.7(3) . . . . ?
C6 C5 O3 C8 -18.3(6) . . . . ?
C6 C7 C8 O3 -39.3(5) . . . . ?
C7 C8 O3 Dy1 -153.6(4) . . . . ?
C7 C8 O3 C5 36.5(6) . . . . ?
C9 C10 C11 C12 -14.8(14) . . . . ?
C10 C9 O4 Dy1 172.5(6) . . . . ?
C10 C9 O4 C12 -2.0(8) . . . . ?
C10 C11 C12 O4 13.3(12) . . . . ?
C11 C12 O4 Dy1 178.3(6) . . . . ?
C11 C12 O4 C9 -6.9(9) . . . . ?
C13 C14 C15 C16 -19.7(7) . . . . ?
C14 C13 O5 Dy1 -173.9(4) . . . . ?
C14 C13 O5 C16 22.7(7) . . . . ?
C14 C15 C16 O5 33.8(7) . . . . ?
C15 C16 O5 Dy1 160.8(4) . . . . ?
C15 C16 O5 C13 -35.6(7) . . . . ?
C17 C18 C19 C20 34.1(7) . . . . ?
C18 C17 O1 Dy1 -168.9(4) . . . . ?
C18 C17 O1 C20 17.1(7) . . . . ?
C18 C19 C20 O1 -23.8(7) . . . . ?
C19 C20 O1 Dy1 -169.7(4) . . . . ?
C19 C20 O1 C17 4.6(7) . . . . ?
C21 C23 C24 C25 -30.2(9) . . . . ?
C21 C23 C24 N1 150.6(6) . . . . ?
C22 C23 C24 C25 94.2(8) . . . . ?
C22 C23 C24 N1 -85.0(7) . . . . ?
C23 C24 C25 C26 -179.1(6) . . . . ?
C23 C24 N1 N2 179.1(5) . . . . ?
C24 C25 C26 C29 -176.4(6) . . . . ?
C24 C25 C26 N2 -0.2(7) . . . . ?
C24 N1 N2 Dy1 173.7(4) . . . . ?
C24 N1 N2 C26 0.1(6) . . . . ?
C25 C24 N1 N2 -0.2(6) . . . . ?
C25 C26 C29 C27 75.8(10) . . . . ?
C25 C26 C29 C28 -46.4(10) . . . . ?
C25 C26 N2 N1 0.0(7) . . . . ?
C29 C26 N2 N1 176.4(6) . . . . ?
C30 C31 C32 C33 -1.0(9) . . . . ?
C31 C30 C35 C34 -0.9(10) . . . . ?
C31 C32 C33 B1 179.6(5) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C32 C33 C34 C35 0.3(9) . . . . ?
C33 B1 C39 C38 -5.3(8) . . . . ?
C33 B1 C39 C40 173.0(5) . . . . ?
C33 B1 C45 C44 131.8(5) . . . . ?
C33 B1 C45 C46 -49.9(6) . . . . ?
C33 B1 C50 C49 105.1(6) . . . . ?
C33 B1 C50 C51 -70.7(6) . . . . ?
C33 C34 C35 C30 0.1(10) . . . . ?
C35 C30 C31 C32 1.4(10) . . . . ?
C36 C37 C38 C39 -0.1(10) . . . . ?
C37 C36 C41 C40 0.5(10) . . . . ?
C37 C38 C39 B1 179.5(6) . . . . ?
C37 C38 C39 C40 1.2(9) . . . . ?
C38 C39 C40 C41 -1.5(8) . . . . ?
C39 B1 C33 C32 61.9(6) . . . . ?
C39 B1 C33 C34 -118.7(6) . . . . ?
C39 B1 C45 C44 10.2(7) . . . . ?
C39 B1 C45 C46 -171.5(5) . . . . ?
C39 B1 C50 C49 -133.1(6) . . . . ?
C39 B1 C50 C51 51.0(7) . . . . ?
C39 C40 C41 C36 0.7(9) . . . . ?
C41 C36 C37 C38 -0.8(10) . . . . ?
C42 C43 C44 C45 -0.9(10) . . . . ?
C43 C42 C47 C46 -1.2(9) . . . . ?
C43 C44 C45 B1 177.7(6) . . . . ?
C43 C44 C45 C46 -0.8(8) . . . . ?
C44 C45 C46 C47 1.5(8) . . . . ?
C45 B1 C33 C32 -59.2(6) . . . . ?
C45 B1 C33 C34 120.1(6) . . . . ?
C45 B1 C39 C38 113.8(6) . . . . ?
C45 B1 C39 C40 -67.9(6) . . . . ?
C45 B1 C50 C49 -12.7(7) . . . . ?
C45 B1 C50 C51 171.4(5) . . . . ?
C45 C46 C47 C42 -0.6(9) . . . . ?
C47 C42 C43 C44 1.9(10) . . . . ?
C48 C49 C50 B1 -176.9(6) . . . . ?
C48 C49 C50 C51 -0.9(9) . . . . ?
C49 C48 C53 C52 1.0(9) . . . . ?
C49 C50 C51 C52 1.0(9) . . . . ?
C50 B1 C33 C32 -178.4(5) . . . . ?
C50 B1 C33 C34 0.9(7) . . . . ?
C50 B1 C39 C38 -126.6(6) . . . . ?
C50 B1 C39 C40 51.7(7) . . . . ?
C50 B1 C45 C44 -108.4(6) . . . . ?
C50 B1 C45 C46 69.9(6) . . . . ?
C50 C51 C52 C53 -0.1(10) . . . . ?
C51 C52 C53 C48 -0.9(9) . . . . ?
C53 C48 C49 C50 -0.1(10) . . . . ?
C54 C55 C56 O6 -4(2) . . . . ?
C54 C57 O6 C56 -20.7(19) . . . . ?
C55 C54 C57 O6 17.1(18) . . . . ?
C55 C56 O6 C57 15(2) . . . . ?
C57 C54 C55 C56 -7(2) . . . . ?
N1 C24 C25 C26 0.3(7) . . . . ?
N2 C26 C29 C27 -99.9(8) . . . . ?
N2 C26 C29 C28 137.9(8) . . . . ?
O1 C17 C18 C19 -31.3(7) . . . . ?
O2 C1 C2 C3 29.6(8) . . . . ?
O3 C5 C6 C7 -7.1(7) . . . . ?
O4 C9 C10 C11 10.4(12) . . . . ?
O5 C13 C14 C15 -1.3(7) . . . . ?

_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_7
_database_code_depnum_ccdc_archive 'CCDC 1991404'
loop_
_audit_author_name
_audit_author_address
'Zihan Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Dy F6 N4 O5, C24 H20 B'
_chemical_formula_sum            'C52 H64 B Dy F6 N4 O5'
_chemical_formula_weight         1112.38
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.539(3)
_cell_length_b                   30.137(9)
_cell_length_c                   15.602(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.835(4)
_cell_angle_gamma                90
_cell_volume                     4920(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.443
_cell_measurement_theta_min      2.316
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0610 before and 0.0355 after correction.
The Ratio of minimum to maximum transmission is 0.8039.
The λ/2 correction factor is 0.0015.
;
_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    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.885
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5300
_reflns_number_total             5670
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.075
_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     313
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+6.3148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0594
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C25(H25a,H25b), C26(H26a,H26b), C27(H27a,H27b), C17(H17a,
 H17b), C20(H20a,H20b), C19(H19a,H19b), C15(H15a,H15b), C16(H16a,H16b),
 C18(H18a,H18b)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C5(H5), C50(H50), C52(H52), C36(H36), C48(H48), C39(H39), C49(H49),
 C6(H6), C35(H35), C47(H47), C40(H40)
;
_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 0.5000 0.39500(2) 0.7500 0.01901(5) Uani 1 2 d S T P . .
F6 F 0.03048(14) 0.44776(5) 0.51664(10) 0.0445(4) Uani 1 1 d . . . . .
F5 F 0.05761(14) 0.44339(5) 0.65507(10) 0.0427(3) Uani 1 1 d . . . . .
F4 F 0.16530(14) 0.49039(4) 0.59046(10) 0.0411(3) Uani 1 1 d . . . . .
O1 O 0.41763(14) 0.46034(5) 0.81882(9) 0.0251(3) Uani 1 1 d . . . . .
O3 O 0.5000 0.31101(7) 0.7500 0.0272(4) Uani 1 2 d S T P . .
O2 O 0.32106(13) 0.37048(5) 0.82187(9) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.39563(17) 0.37809(6) 0.61190(11) 0.0247(4) Uani 1 1 d . . . . .
N1 N 0.32011(17) 0.41019(6) 0.63935(11) 0.0236(3) Uani 1 1 d . . . . .
C51 C 0.37573(19) 0.64670(6) 0.73000(13) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.2206(2) 0.41520(7) 0.57811(13) 0.0246(4) Uani 1 1 d . . . . .
C38 C 0.5777(2) 0.71672(7) 0.90474(14) 0.0264(4) Uani 1 1 d . . . . .
H38 H 0.6536 0.6995 0.9076 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3432(2) 0.36352(8) 0.53448(14) 0.0299(5) Uani 1 1 d . . . . .
H5 H 0.3779 0.3410 0.5015 0.036 Uiso 1 1 calc R . . . .
C8 C 0.1195(2) 0.44883(8) 0.58518(15) 0.0300(5) Uani 1 1 d . . . . .
C28 C 0.4965(2) 0.49472(7) 0.86483(15) 0.0309(5) Uani 1 1 d . . . . .
H28A H 0.5627 0.5053 0.8296 0.037 Uiso 1 1 calc R . . . .
H28B H 0.5393 0.4831 0.9203 0.037 Uiso 1 1 calc R . . . .
C50 C 0.3691(2) 0.61779(7) 0.65876(14) 0.0264(4) Uani 1 1 d . . . . .
H50 H 0.4361 0.6185 0.6231 0.032 Uiso 1 1 calc R . . . .
C52 C 0.27519(19) 0.64305(7) 0.78057(14) 0.0257(4) Uani 1 1 d . . . . .
H52 H 0.2759 0.6614 0.8302 0.031 Uiso 1 1 calc R . . . .
C37 C 0.48637(19) 0.71248(6) 0.83256(13) 0.0227(4) Uani 1 1 d . . . . .
C25 C 0.2844(2) 0.47456(7) 0.81163(15) 0.0294(4) Uani 1 1 d . . . . .
H25A H 0.2275 0.4491 0.8192 0.035 Uiso 1 1 calc R . . . .
H25B H 0.2582 0.4883 0.7546 0.035 Uiso 1 1 calc R . . . .
C36 C 0.3781(2) 0.73979(7) 0.83242(15) 0.0297(5) Uani 1 1 d . . . . .
H36 H 0.3149 0.7390 0.7837 0.036 Uiso 1 1 calc R . . . .
C26 C 0.2794(2) 0.50787(8) 0.88285(16) 0.0359(5) Uani 1 1 d . . . . .
H26A H 0.2753 0.4932 0.9392 0.043 Uiso 1 1 calc R . . . .
H26B H 0.2056 0.5282 0.8707 0.043 Uiso 1 1 calc R . . . .
C27 C 0.4055(2) 0.53209(8) 0.88049(16) 0.0344(5) Uani 1 1 d . . . . .
H27A H 0.3995 0.5541 0.8331 0.041 Uiso 1 1 calc R . . . .
H27B H 0.4325 0.5473 0.9359 0.041 Uiso 1 1 calc R . . . .
C48 C 0.1701(2) 0.58613(8) 0.68963(16) 0.0319(5) Uani 1 1 d . . . . .
H48 H 0.1010 0.5662 0.6758 0.038 Uiso 1 1 calc R . . . .
C39 C 0.5614(3) 0.74548(8) 0.97294(14) 0.0333(5) Uani 1 1 d . . . . .
H39 H 0.6259 0.7476 1.0207 0.040 Uiso 1 1 calc R . . . .
C49 C 0.2690(2) 0.58821(7) 0.63838(15) 0.0302(5) Uani 1 1 d . . . . .
H49 H 0.2682 0.5694 0.5894 0.036 Uiso 1 1 calc R . . . .
C6 C 0.2305(2) 0.38636(7) 0.51000(14) 0.0301(5) Uani 1 1 d . . . . .
H6 H 0.1734 0.3830 0.4585 0.036 Uiso 1 1 calc R . . . .
C35 C 0.3595(3) 0.76786(8) 0.90033(16) 0.0358(5) Uani 1 1 d . . . . .
H35 H 0.2836 0.7850 0.8982 0.043 Uiso 1 1 calc R . . . .
C17 C 0.3144(2) 0.37170(8) 0.91473(13) 0.0278(4) Uani 1 1 d . . . . .
H17A H 0.3375 0.4015 0.9381 0.033 Uiso 1 1 calc R . . . .
H17B H 0.3738 0.3497 0.9447 0.033 Uiso 1 1 calc R . . . .
C47 C 0.1735(2) 0.61340(8) 0.76075(16) 0.0317(5) Uani 1 1 d . . . . .
H47 H 0.1067 0.6121 0.7965 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2012(2) 0.35315(9) 0.77839(16) 0.0378(6) Uani 1 1 d . . . . .
H20A H 0.2179 0.3298 0.7366 0.045 Uiso 1 1 calc R . . . .
H20B H 0.1512 0.3772 0.7469 0.045 Uiso 1 1 calc R . . . .
C40 C 0.4514(3) 0.77083(8) 0.97112(15) 0.0376(6) Uani 1 1 d . . . . .
H40 H 0.4393 0.7900 1.0178 0.045 Uiso 1 1 calc R . . . .
B1 B 0.5000 0.67978(11) 0.7500 0.0219(6) Uani 1 2 d S T P . .
C19 C 0.1303(3) 0.33453(10) 0.84714(17) 0.0445(6) Uani 1 1 d . . . . .
H19A H 0.1486 0.3025 0.8556 0.053 Uiso 1 1 calc R . . . .
H19B H 0.0370 0.3386 0.8325 0.053 Uiso 1 1 calc R . . . .
C15 C 0.4978(3) 0.23622(8) 0.70168(15) 0.0342(5) Uani 1 1 d . . . . .
H15A H 0.5617 0.2154 0.6829 0.041 Uiso 1 1 calc R . . . .
H15B H 0.4119 0.2277 0.6739 0.041 Uiso 1 1 calc R . . . .
C16 C 0.5285(3) 0.28298(8) 0.67956(15) 0.0415(6) Uani 1 1 d . . . . .
H16A H 0.6200 0.2856 0.6715 0.050 Uiso 1 1 calc R . . . .
H16B H 0.4766 0.2920 0.6253 0.050 Uiso 1 1 calc R . . . .
C18 C 0.1790(2) 0.36068(10) 0.92683(17) 0.0430(6) Uani 1 1 d . . . . .
H18A H 0.1280 0.3880 0.9312 0.052 Uiso 1 1 calc R . . . .
H18B H 0.1755 0.3427 0.9796 0.052 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 2.4508(15) 2_656 ?
Dy1 O1 2.4508(15) . ?
Dy1 O3 2.531(2) . ?
Dy1 O2 2.4213(15) 2_656 ?
Dy1 O2 2.4213(15) . ?
Dy1 N2 2.3553(19) . ?
Dy1 N2 2.3553(19) 2_656 ?
Dy1 N1 2.4505(18) 2_656 ?
Dy1 N1 2.4505(18) . ?
F6 C8 1.336(3) . ?
F5 C8 1.346(3) . ?
F4 C8 1.341(3) . ?
O1 C28 1.462(3) . ?
O1 C25 1.460(3) . ?
O3 C16 1.446(3) . ?
O3 C16 1.446(3) 2_656 ?
O2 C17 1.459(2) . ?
O2 C20 1.457(3) . ?
N2 N1 1.354(3) . ?
N2 C5 1.341(3) . ?
N1 C7 1.340(3) . ?
C51 C50 1.407(3) . ?
C51 C52 1.399(3) . ?
C51 B1 1.646(3) . ?
C7 C8 1.485(3) . ?
C7 C6 1.386(3) . ?
C38 C37 1.398(3) . ?
C38 C39 1.399(3) . ?
C5 C6 1.386(3) . ?
C28 C27 1.518(3) . ?
C50 C49 1.389(3) . ?
C52 C47 1.401(3) . ?
C37 C36 1.407(3) . ?
C37 B1 1.642(3) . ?
C25 C26 1.503(3) . ?
C36 C35 1.388(3) . ?
C26 C27 1.520(3) . ?
C48 C49 1.389(3) . ?
C48 C47 1.378(3) . ?
C39 C40 1.386(4) . ?
C35 C40 1.382(4) . ?
C17 C18 1.499(3) . ?
C20 C19 1.489(3) . ?
B1 C51 1.646(3) 2_656 ?
B1 C37 1.642(3) 2_656 ?
C19 C18 1.510(4) . ?
C15 C15 1.503(5) 2_656 ?
C15 C16 1.495(3) . ?

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 O1 73.06(7) . 2_656 ?
O1 Dy1 O3 143.47(4) 2_656 . ?
O1 Dy1 O3 143.47(4) . . ?
O2 Dy1 O1 141.63(5) . 2_656 ?
O2 Dy1 O1 72.92(5) 2_656 2_656 ?
O2 Dy1 O1 141.63(5) 2_656 . ?
O2 Dy1 O1 72.92(5) . . ?
O2 Dy1 O3 72.23(3) . . ?
O2 Dy1 O3 72.24(3) 2_656 . ?
O2 Dy1 O2 144.47(7) 2_656 . ?
O2 Dy1 N1 78.66(6) . . ?
O2 Dy1 N1 108.10(6) 2_656 . ?
O2 Dy1 N1 108.10(6) . 2_656 ?
O2 Dy1 N1 78.66(6) 2_656 2_656 ?
N2 Dy1 O1 115.05(6) 2_656 2_656 ?
N2 Dy1 O1 115.05(6) . . ?
N2 Dy1 O1 85.66(6) 2_656 . ?
N2 Dy1 O1 85.66(6) . 2_656 ?
N2 Dy1 O3 77.51(4) 2_656 . ?
N2 Dy1 O3 77.51(4) . . ?
N2 Dy1 O2 93.03(6) . . ?
N2 Dy1 O2 79.34(6) . 2_656 ?
N2 Dy1 O2 93.03(6) 2_656 2_656 ?
N2 Dy1 O2 79.34(6) 2_656 . ?
N2 Dy1 N2 155.01(9) 2_656 . ?
N2 Dy1 N1 157.33(6) . 2_656 ?
N2 Dy1 N1 32.66(6) 2_656 2_656 ?
N2 Dy1 N1 32.66(6) . . ?
N2 Dy1 N1 157.33(6) 2_656 . ?
N1 Dy1 O1 79.97(5) . 2_656 ?
N1 Dy1 O1 82.75(6) . . ?
N1 Dy1 O1 82.75(6) 2_656 2_656 ?
N1 Dy1 O1 79.97(5) 2_656 . ?
N1 Dy1 O3 100.77(4) . . ?
N1 Dy1 O3 100.77(4) 2_656 . ?
N1 Dy1 N1 158.46(8) 2_656 . ?
C28 O1 Dy1 125.04(12) . . ?
C25 O1 Dy1 126.15(12) . . ?
C25 O1 C28 108.38(16) . . ?
C16 O3 Dy1 125.75(12) 2_656 . ?
C16 O3 Dy1 125.75(12) . . ?
C16 O3 C16 108.5(2) . 2_656 ?
C17 O2 Dy1 125.73(12) . . ?
C20 O2 Dy1 124.98(12) . . ?
C20 O2 C17 109.27(16) . . ?
N1 N2 Dy1 77.54(11) . . ?
C5 N2 Dy1 172.90(16) . . ?
C5 N2 N1 108.91(18) . . ?
N2 N1 Dy1 69.80(10) . . ?
C7 N1 Dy1 175.69(15) . . ?
C7 N1 N2 107.11(17) . . ?
C50 C51 B1 119.20(17) . . ?
C52 C51 C50 115.30(19) . . ?
C52 C51 B1 125.44(17) . . ?
N1 C7 C8 122.11(19) . . ?
N1 C7 C6 110.62(19) . . ?
C6 C7 C8 127.2(2) . . ?
C37 C38 C39 122.3(2) . . ?
N2 C5 C6 109.5(2) . . ?
F6 C8 F5 106.48(19) . . ?
F6 C8 F4 106.56(18) . . ?
F6 C8 C7 111.46(19) . . ?
F5 C8 C7 113.48(18) . . ?
F4 C8 F5 105.64(19) . . ?
F4 C8 C7 112.69(19) . . ?
O1 C28 C27 105.74(18) . . ?
C49 C50 C51 122.9(2) . . ?
C51 C52 C47 122.4(2) . . ?
C38 C37 C36 115.38(19) . . ?
C38 C37 B1 124.81(17) . . ?
C36 C37 B1 119.79(17) . . ?
O1 C25 C26 104.92(18) . . ?
C35 C36 C37 122.9(2) . . ?
C25 C26 C27 101.25(18) . . ?
C28 C27 C26 102.64(19) . . ?
C47 C48 C49 119.2(2) . . ?
C40 C39 C38 120.3(2) . . ?
C48 C49 C50 119.9(2) . . ?
C7 C6 C5 103.90(19) . . ?
C40 C35 C36 120.1(2) . . ?
O2 C17 C18 106.15(18) . . ?
C48 C47 C52 120.3(2) . . ?
O2 C20 C19 106.36(19) . . ?
C35 C40 C39 119.0(2) . . ?
C51 B1 C51 105.4(2) . 2_656 ?
C37 B1 C51 111.74(10) . . ?
C37 B1 C51 110.90(10) 2_656 . ?
C37 B1 C51 111.74(10) 2_656 2_656 ?
C37 B1 C51 110.91(10) . 2_656 ?
C37 B1 C37 106.2(2) 2_656 . ?
C20 C19 C18 104.2(2) . . ?
C16 C15 C15 104.47(14) . 2_656 ?
O3 C16 C15 107.75(19) . . ?
C17 C18 C19 104.3(2) . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1991401'
loop_
_audit_author_name
_audit_author_address
'Zihan Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_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         'C25 H47 Cl Dy N2 O5, C24 H20 B, H2 O, C4 H8 O'
_chemical_formula_sum            'C53 H77 B Cl Dy N2 O7'
_chemical_formula_weight         1062.92
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   17.416(6)
_cell_length_b                   19.019(6)
_cell_length_c                   33.756(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.763(3)
_cell_angle_gamma                90
_cell_volume                     11157(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      2.142
_cell_measurement_theta_min      26.269
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.830
_exptl_transmission_factor_min   0.741
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            47832
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.587
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7987
_reflns_number_total             9819
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9819
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.195
_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)+(0.0770P)²+113.9738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.1949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20 = C20-C21 = C22-C23 = C23-C24
 1.52 with sigma of 0.01
 C14-C15 = C15-C16 = C16-C17 = C18-C19
 1.52 with sigma of 0.01
 C7-C8 = C8-C9 = C10-C11 = C11-C12 = C12-C13
 1.52 with sigma of 0.01
 O6-C51 = C52-O6 = C50-C53
 2.35 with sigma of 0.01
 C50-C51 = C51-C52 = C52-C53 = C24-C25
 1.52 with sigma of 0.01
 O6-C50 = C53-O6
 1.45 with sigma of 0.01
3. Rigid bond restraints
 O3, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C9
 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(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C13) \\sim
Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C24) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.01
5.a Riding coordinates:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C25(H25A,H25B), C24(H24A,H24B), C23(H23A,H23B), C22(H22A,
 H22B), C50(H50A,H50B), C51(H51A,H51B), C53(H53A,H53B), C52(H52A,H52B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C26(H26), C31(H31), C30(H30), C28(H28), C27(H27), C37(H37), C32(H32),
 C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.26747(2) 0.37753(2) 0.10047(2) 0.04438(15) Uani 1 1 d . . . . .
Cl1 Cl 0.18580(14) 0.35587(13) 0.03350(7) 0.0634(6) Uani 1 1 d . . . . .
B1 B 0.7694(6) 0.3814(6) 0.1070(3) 0.060(3) Uani 1 1 d . . . . .
O4 O 0.3037(4) 0.2547(3) 0.1009(2) 0.0625(16) Uani 1 1 d . U . . .
O5 O 0.3725(3) 0.3653(4) 0.05420(19) 0.0643(17) Uani 1 1 d . U . . .
O1 O 0.3073(4) 0.4955(3) 0.08351(19) 0.0622(16) Uani 1 1 d . . . . .
O2 O 0.1605(4) 0.4581(3) 0.11238(18) 0.0594(15) Uani 1 1 d . U . . .
O3 O 0.1662(3) 0.3086(3) 0.12946(18) 0.0586(15) Uani 1 1 d . U . . .
N2 N 0.3698(4) 0.3864(3) 0.1489(2) 0.0477(16) Uani 1 1 d . . . . .
N1 N 0.3021(4) 0.3977(4) 0.1674(2) 0.0546(18) Uani 1 1 d . . . . .
C1 C 0.2640(7) 0.4201(10) 0.2361(4) 0.119(5) Uani 1 1 d . . . . .
H1A H 0.2122 0.4106 0.2242 0.178 Uiso 1 1 calc GR . . . .
H1B H 0.2674 0.4694 0.2446 0.178 Uiso 1 1 calc GR . . . .
H1C H 0.2744 0.3894 0.2592 0.178 Uiso 1 1 calc GR . . . .
C2 C 0.3217(6) 0.4064(6) 0.2063(3) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.4001(6) 0.3995(6) 0.2125(3) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.4291 0.4028 0.2373 0.090 Uiso 1 1 calc R . . . .
C4 C 0.4286(5) 0.3872(6) 0.1766(3) 0.066(3) Uani 1 1 d . . . . .
C5 C 0.5110(6) 0.3751(9) 0.1662(4) 0.110(5) Uani 1 1 d . . . . .
H5A H 0.5114 0.3452 0.1426 0.165 Uiso 1 1 calc GR . . . .
H5B H 0.5396 0.3518 0.1885 0.165 Uiso 1 1 calc GR . . . .
H5C H 0.5352 0.4203 0.1609 0.165 Uiso 1 1 calc GR . . . .
C6 C 0.3611(11) 0.2231(8) 0.1242(6) 0.140(6) Uani 1 1 d . U . . .
H6A H 0.3504 0.2293 0.1524 0.168 Uiso 1 1 calc R . . . .
H6B H 0.4104 0.2470 0.1200 0.168 Uiso 1 1 calc R . . . .
C7 C 0.3694(11) 0.1470(9) 0.1160(6) 0.148(6) Uani 1 1 d D U . . .
H7A H 0.3565 0.1182 0.1390 0.178 Uiso 1 1 calc R . . . .
H7B H 0.4223 0.1356 0.1090 0.178 Uiso 1 1 calc R . . . .
C8 C 0.3122(12) 0.1360(9) 0.0812(6) 0.169(8) Uani 1 1 d D U . . .
H8A H 0.2777 0.0961 0.0863 0.203 Uiso 1 1 calc R . . . .
H8B H 0.3390 0.1261 0.0568 0.203 Uiso 1 1 calc R . . . .
C9 C 0.2671(12) 0.2036(9) 0.0769(6) 0.158(6) Uani 1 1 d D U . . .
H9A H 0.2642 0.2191 0.0488 0.190 Uiso 1 1 calc R . . . .
H9B H 0.2140 0.1961 0.0849 0.190 Uiso 1 1 calc R . . . .
C10 C 0.4473(8) 0.3784(9) 0.0639(4) 0.125(5) Uani 1 1 d D U . . .
H10A H 0.4660 0.3474 0.0860 0.150 Uiso 1 1 calc R . . . .
H10B H 0.4538 0.4278 0.0727 0.150 Uiso 1 1 calc R . . . .
C11 C 0.4932(8) 0.3655(12) 0.0286(4) 0.167(10) Uani 1 1 d D . . . .
H11A H 0.5404 0.3383 0.0362 0.200 Uiso 1 1 calc R . . . .
H11B H 0.5080 0.4104 0.0164 0.200 Uiso 1 1 calc R . . . .
C12 C 0.4401(7) 0.3241(11) 0.0005(5) 0.154(8) Uani 1 1 d D . . . .
H12A H 0.4527 0.2734 0.0018 0.185 Uiso 1 1 calc R . . . .
H12B H 0.4434 0.3406 -0.0272 0.185 Uiso 1 1 calc R . . . .
C13 C 0.3616(8) 0.3377(11) 0.0147(5) 0.144(6) Uani 1 1 d D U . . .
H13A H 0.3334 0.3720 -0.0029 0.172 Uiso 1 1 calc R . . . .
H13B H 0.3315 0.2936 0.0148 0.172 Uiso 1 1 calc R . . . .
C14 C 0.3444(12) 0.5421(7) 0.1110(5) 0.143(6) Uani 1 1 d D U . . .
H14A H 0.3953 0.5232 0.1205 0.172 Uiso 1 1 calc R . . . .
H14B H 0.3131 0.5490 0.1341 0.172 Uiso 1 1 calc R . . . .
C15 C 0.3540(12) 0.6107(6) 0.0896(5) 0.142(7) Uani 1 1 d D . . . .
H15A H 0.3172 0.6461 0.0985 0.171 Uiso 1 1 calc R . . . .
H15B H 0.4069 0.6290 0.0948 0.171 Uiso 1 1 calc R . . . .
C16 C 0.3385(10) 0.5957(7) 0.0463(4) 0.118(5) Uani 1 1 d D . . . .
H16A H 0.3870 0.5881 0.0332 0.141 Uiso 1 1 calc R . . . .
H16B H 0.3096 0.6347 0.0329 0.141 Uiso 1 1 calc R . . . .
C17 C 0.2911(9) 0.5297(7) 0.0458(4) 0.115(5) Uani 1 1 d D . . . .
H17A H 0.2356 0.5413 0.0421 0.138 Uiso 1 1 calc R . . . .
H17B H 0.3049 0.4986 0.0239 0.138 Uiso 1 1 calc R . . . .
C18 C 0.1476(9) 0.4890(10) 0.1484(5) 0.143(6) Uani 1 1 d D U . . .
H18A H 0.1894 0.5229 0.1554 0.172 Uiso 1 1 calc R . . . .
H18B H 0.1491 0.4523 0.1693 0.172 Uiso 1 1 calc R . . . .
C19 C 0.0723(7) 0.5262(8) 0.1479(4) 0.113(5) Uani 1 1 d D . . . .
H19A H 0.0796 0.5777 0.1507 0.135 Uiso 1 1 calc R . . . .
H19B H 0.0411 0.5092 0.1694 0.135 Uiso 1 1 calc R . . . .
C20 C 0.0351(6) 0.5079(8) 0.1079(4) 0.108(5) Uani 1 1 d D . . . .
H20A H 0.0103 0.5496 0.0951 0.129 Uiso 1 1 calc R . . . .
H20B H -0.0039 0.4705 0.1101 0.129 Uiso 1 1 calc R . . . .
C21 C 0.1010(8) 0.4824(9) 0.0848(4) 0.123(5) Uani 1 1 d D U . . .
H21A H 0.0835 0.4437 0.0668 0.148 Uiso 1 1 calc R . . . .
H21B H 0.1203 0.5212 0.0686 0.148 Uiso 1 1 calc R . . . .
C25 C 0.0897(9) 0.2976(10) 0.1106(5) 0.138(6) Uani 1 1 d D U . . .
H25A H 0.0932 0.2741 0.0846 0.166 Uiso 1 1 calc R . . . .
H25B H 0.0631 0.3432 0.1061 0.166 Uiso 1 1 calc R . . . .
C24 C 0.0462(8) 0.2524(9) 0.1376(4) 0.125(5) Uani 1 1 d D U . . .
H24A H 0.0386 0.2048 0.1262 0.149 Uiso 1 1 calc R . . . .
H24B H -0.0049 0.2732 0.1415 0.149 Uiso 1 1 calc R . . . .
C23 C 0.0933(9) 0.2487(11) 0.1765(4) 0.146(7) Uani 1 1 d D . . . .
H23A H 0.0662 0.2711 0.1981 0.175 Uiso 1 1 calc R . . . .
H23B H 0.1058 0.1995 0.1839 0.175 Uiso 1 1 calc R . . . .
C22 C 0.1642(9) 0.2891(10) 0.1678(5) 0.139(6) Uani 1 1 d D U . . .
H22A H 0.1675 0.3317 0.1847 0.167 Uiso 1 1 calc R . . . .
H22B H 0.2100 0.2597 0.1750 0.167 Uiso 1 1 calc R . . . .
C26 C 0.9107(9) 0.3531(18) 0.2212(5) 0.184(12) Uani 1 1 d . U . . .
H26 H 0.9392 0.3499 0.2462 0.221 Uiso 1 1 calc R . . . .
C31 C 0.9090(8) 0.4107(14) 0.2005(5) 0.150(9) Uani 1 1 d . . . . .
H31 H 0.9379 0.4501 0.2103 0.180 Uiso 1 1 calc R . . . .
C30 C 0.8663(6) 0.4165(9) 0.1646(4) 0.100(4) Uani 1 1 d . . . . .
H30 H 0.8689 0.4595 0.1504 0.120 Uiso 1 1 calc R . . . .
C29 C 0.8204(5) 0.3642(6) 0.1480(3) 0.068(3) Uani 1 1 d . . . . .
C28 C 0.8245(6) 0.3021(8) 0.1696(3) 0.088(4) Uani 1 1 d . . . . .
H28 H 0.7963 0.2621 0.1600 0.105 Uiso 1 1 calc R . . . .
C27 C 0.8699(9) 0.2975(13) 0.2056(5) 0.150(8) Uani 1 1 d . U . . .
H27 H 0.8721 0.2540 0.2195 0.180 Uiso 1 1 calc R . . . .
C37 C 0.9459(6) 0.4154(7) 0.0180(3) 0.076(3) Uani 1 1 d . . . . .
H37 H 0.9838 0.4238 -0.0004 0.091 Uiso 1 1 calc R . . . .
C32 C 0.8911(6) 0.4640(6) 0.0236(3) 0.073(3) Uani 1 1 d . . . . .
H32 H 0.8902 0.5070 0.0092 0.087 Uiso 1 1 calc R . . . .
C33 C 0.8368(5) 0.4507(5) 0.0501(3) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.7989 0.4858 0.0532 0.067 Uiso 1 1 calc R . . . .
C34 C 0.8327(4) 0.3916(4) 0.0722(2) 0.0453(19) Uani 1 1 d . . . . .
C35 C 0.8886(5) 0.3402(6) 0.0663(3) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.8877 0.2969 0.0804 0.070 Uiso 1 1 calc R . . . .
C36 C 0.9464(5) 0.3527(7) 0.0396(3) 0.073(3) Uani 1 1 d . . . . .
H36 H 0.9854 0.3186 0.0363 0.088 Uiso 1 1 calc R . . . .
C38 C 0.6112(7) 0.1966(6) 0.0712(4) 0.085(3) Uani 1 1 d . . . . .
H38 H 0.5768 0.1593 0.0638 0.103 Uiso 1 1 calc R . . . .
C39 C 0.6100(6) 0.2278(6) 0.1087(4) 0.082(3) Uani 1 1 d . . . . .
H39 H 0.5737 0.2125 0.1267 0.098 Uiso 1 1 calc R . . . .
C40 C 0.6618(5) 0.2814(5) 0.1199(3) 0.065(3) Uani 1 1 d . . . . .
H40 H 0.6615 0.3013 0.1457 0.078 Uiso 1 1 calc R . . . .
C41 C 0.7153(5) 0.3065(4) 0.0930(3) 0.0483(19) Uani 1 1 d . . . . .
C42 C 0.7141(5) 0.2737(5) 0.0564(3) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.7498 0.2882 0.0379 0.074 Uiso 1 1 calc R . . . .
C43 C 0.6623(7) 0.2202(6) 0.0457(4) 0.082(3) Uani 1 1 d . . . . .
H43 H 0.6627 0.1998 0.0200 0.098 Uiso 1 1 calc R . . . .
C44 C 0.5960(9) 0.5506(8) 0.1092(7) 0.123(6) Uani 1 1 d . . . . .
H44 H 0.5600 0.5881 0.1093 0.147 Uiso 1 1 calc R . . . .
C45 C 0.6430(9) 0.5341(8) 0.1431(6) 0.115(5) Uani 1 1 d . . . . .
H45 H 0.6375 0.5600 0.1668 0.138 Uiso 1 1 calc R . . . .
C46 C 0.6984(7) 0.4798(6) 0.1429(4) 0.081(3) Uani 1 1 d . . . . .
H46 H 0.7295 0.4698 0.1664 0.098 Uiso 1 1 calc R . . . .
C47 C 0.7080(5) 0.4414(5) 0.1092(3) 0.054(2) Uani 1 1 d . . . . .
C48 C 0.6595(6) 0.4591(5) 0.0759(4) 0.075(3) Uani 1 1 d . . . . .
H48 H 0.6649 0.4341 0.0519 0.090 Uiso 1 1 calc R . . . .
C49 C 0.6035(7) 0.5117(7) 0.0763(5) 0.104(5) Uani 1 1 d . . . . .
H49 H 0.5705 0.5200 0.0533 0.125 Uiso 1 1 calc R . . . .
O1W O 0.5414(16) 0.5919(15) 0.2407(9) 0.386(17) Uiso 1 1 d . . . . .
H1WA H 0.5756 0.6323 0.2364 0.463 Uiso 1 1 d R . . . .
H1WB H 0.5703 0.5478 0.2370 0.463 Uiso 1 1 d R . . . .
O6 O 0.5903(19) 0.183(3) 0.2357(17) 0.68(4) Uiso 1 1 d D . . . .
C50 C 0.666(3) 0.2159(14) 0.2395(13) 0.34(2) Uiso 1 1 d D . . . .
H50A H 0.6719 0.2460 0.2634 0.414 Uiso 1 1 calc R . . . .
H50B H 0.6755 0.2445 0.2157 0.414 Uiso 1 1 calc R . . . .
C51 C 0.7205(17) 0.153(2) 0.2430(15) 0.45(3) Uiso 1 1 d D . . . .
H51A H 0.7183 0.1232 0.2189 0.535 Uiso 1 1 calc R . . . .
H51B H 0.7743 0.1661 0.2509 0.535 Uiso 1 1 calc R . . . .
C53 C 0.603(3) 0.112(2) 0.2522(17) 0.48(4) Uiso 1 1 d D . . . .
H53A H 0.6069 0.0764 0.2309 0.573 Uiso 1 1 calc R . . . .
H53B H 0.5609 0.0980 0.2691 0.573 Uiso 1 1 calc R . . . .
C52 C 0.679(3) 0.1203(19) 0.2768(12) 0.37(3) Uiso 1 1 d D . . . .
H52A H 0.6754 0.1526 0.2996 0.448 Uiso 1 1 calc R . . . .
H52B H 0.7017 0.0748 0.2858 0.448 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 Cl1 2.623(2) . ?
Dy1 O4 2.420(6) . ?
Dy1 O5 2.493(6) . ?
Dy1 O1 2.427(6) . ?
Dy1 O2 2.465(6) . ?
Dy1 O3 2.452(6) . ?
Dy1 N2 2.344(6) . ?
Dy1 N1 2.331(7) . ?
B1 C29 1.629(14) . ?
B1 C34 1.674(13) . ?
B1 C41 1.755(13) . ?
B1 C47 1.569(14) . ?
O4 C6 1.369(16) . ?
O4 C9 1.394(17) . ?
O5 C10 1.346(16) . ?
O5 C13 1.433(17) . ?
O1 C14 1.409(17) . ?
O1 C17 1.440(13) . ?
O2 C18 1.383(16) . ?
O2 C21 1.424(15) . ?
O3 C25 1.454(15) . ?
O3 C22 1.348(16) . ?
N2 N1 1.387(10) . ?
N2 C4 1.341(11) . ?
N1 C2 1.347(11) . ?
C1 C2 1.491(14) . ?
C2 C3 1.374(14) . ?
C3 C4 1.362(14) . ?
C4 C5 1.516(14) . ?
C6 C7 1.48(2) . ?
C7 C8 1.503(10) . ?
C8 C9 1.509(9) . ?
C10 C11 1.499(9) . ?
C11 C12 1.503(9) . ?
C12 C13 1.503(9) . ?
C14 C15 1.504(9) . ?
C15 C16 1.494(9) . ?
C16 C17 1.501(9) . ?
C18 C19 1.490(9) . ?
C19 C20 1.500(9) . ?
C20 C21 1.508(9) . ?
C25 C24 1.495(9) . ?
C24 C23 1.504(9) . ?
C23 C22 1.500(9) . ?
C26 C31 1.30(3) . ?
C26 C27 1.36(3) . ?
C31 C30 1.384(19) . ?
C30 C29 1.372(17) . ?
C29 C28 1.388(16) . ?
C28 C27 1.408(18) . ?
C37 C32 1.351(16) . ?
C37 C36 1.396(16) . ?
C32 C33 1.367(13) . ?
C33 C34 1.354(12) . ?
C34 C35 1.403(12) . ?
C35 C36 1.416(14) . ?
C38 C39 1.400(16) . ?
C38 C43 1.355(16) . ?
C39 C40 1.397(14) . ?
C40 C41 1.424(12) . ?
C41 C42 1.383(12) . ?
C42 C43 1.393(13) . ?
C44 C45 1.40(2) . ?
C44 C49 1.35(2) . ?
C45 C46 1.414(18) . ?
C46 C47 1.370(13) . ?
C47 C48 1.402(14) . ?
C48 C49 1.397(16) . ?
O1W O1W 1.61(5) 2_655 ?
O6 C50 1.464(10) . ?
O6 C53 1.470(10) . ?
C50 C51 1.527(10) . ?
C51 C52 1.520(10) . ?
C53 C52 1.528(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 Cl1 88.88(16) . . ?
O4 Dy1 O5 73.3(2) . . ?
O4 Dy1 O1 144.6(2) . . ?
O4 Dy1 O2 143.0(2) . . ?
O4 Dy1 O3 71.1(2) . . ?
O5 Dy1 Cl1 79.86(16) . . ?
O1 Dy1 Cl1 95.10(16) . . ?
O1 Dy1 O5 72.9(2) . . ?
O1 Dy1 O2 72.2(2) . . ?
O1 Dy1 O3 144.3(2) . . ?
O2 Dy1 Cl1 82.27(15) . . ?
O2 Dy1 O5 138.9(2) . . ?
O3 Dy1 Cl1 84.05(16) . . ?
O3 Dy1 O5 141.0(2) . . ?
O3 Dy1 O2 72.3(2) . . ?
N2 Dy1 Cl1 163.07(18) . . ?
N2 Dy1 O4 83.0(2) . . ?
N2 Dy1 O5 83.6(2) . . ?
N2 Dy1 O1 83.2(2) . . ?
N2 Dy1 O2 112.9(2) . . ?
N2 Dy1 O3 107.1(2) . . ?
N1 Dy1 Cl1 162.18(19) . . ?
N1 Dy1 O4 95.9(2) . . ?
N1 Dy1 O5 118.0(2) . . ?
N1 Dy1 O1 90.9(2) . . ?
N1 Dy1 O2 83.7(2) . . ?
N1 Dy1 O3 81.3(2) . . ?
N1 Dy1 N2 34.5(2) . . ?
C29 B1 C34 105.8(7) . . ?
C29 B1 C41 108.6(8) . . ?
C34 B1 C41 105.8(7) . . ?
C47 B1 C29 116.1(8) . . ?
C47 B1 C34 115.7(8) . . ?
C47 B1 C41 104.3(7) . . ?
C6 O4 Dy1 127.4(8) . . ?
C6 O4 C9 108.5(11) . . ?
C9 O4 Dy1 124.1(8) . . ?
C10 O5 Dy1 124.7(6) . . ?
C10 O5 C13 111.1(9) . . ?
C13 O5 Dy1 124.0(7) . . ?
C14 O1 Dy1 123.6(7) . . ?
C14 O1 C17 110.5(8) . . ?
C17 O1 Dy1 125.7(6) . . ?
C18 O2 Dy1 125.2(6) . . ?
C18 O2 C21 106.5(8) . . ?
C21 O2 Dy1 128.4(6) . . ?
C25 O3 Dy1 124.4(6) . . ?
C22 O3 Dy1 126.4(7) . . ?
C22 O3 C25 107.5(9) . . ?
N1 N2 Dy1 72.2(4) . . ?
C4 N2 Dy1 176.5(6) . . ?
C4 N2 N1 108.5(7) . . ?
N2 N1 Dy1 73.2(4) . . ?
C2 N1 Dy1 177.5(7) . . ?
C2 N1 N2 106.8(7) . . ?
N1 C2 C1 122.7(9) . . ?
N1 C2 C3 108.9(8) . . ?
C3 C2 C1 128.4(10) . . ?
C4 C3 C2 107.3(8) . . ?
N2 C4 C3 108.5(8) . . ?
N2 C4 C5 121.9(9) . . ?
C3 C4 C5 129.6(9) . . ?
O4 C6 C7 113.4(14) . . ?
C6 C7 C8 102.4(15) . . ?
C7 C8 C9 105.7(15) . . ?
O4 C9 C8 108.8(14) . . ?
O5 C10 C11 109.6(11) . . ?
C10 C11 C12 104.5(11) . . ?
C11 C12 C13 104.1(11) . . ?
O5 C13 C12 107.0(12) . . ?
O1 C14 C15 106.9(12) . . ?
C16 C15 C14 106.5(11) . . ?
C15 C16 C17 103.5(10) . . ?
O1 C17 C16 107.0(10) . . ?
O2 C18 C19 112.7(11) . . ?
C18 C19 C20 103.2(10) . . ?
C19 C20 C21 104.0(10) . . ?
O2 C21 C20 108.2(11) . . ?
O3 C25 C24 107.6(12) . . ?
C25 C24 C23 106.9(12) . . ?
C22 C23 C24 102.3(12) . . ?
O3 C22 C23 113.7(12) . . ?
C31 C26 C27 116.9(15) . . ?
C26 C31 C30 122(2) . . ?
C29 C30 C31 124.4(16) . . ?
C30 C29 B1 118.1(11) . . ?
C30 C29 C28 113.2(11) . . ?
C28 C29 B1 128.7(10) . . ?
C29 C28 C27 120.9(16) . . ?
C26 C27 C28 122(2) . . ?
C32 C37 C36 119.5(10) . . ?
C37 C32 C33 119.3(11) . . ?
C34 C33 C32 125.3(10) . . ?
C33 C34 B1 122.9(8) . . ?
C33 C34 C35 116.0(8) . . ?
C35 C34 B1 120.9(8) . . ?
C34 C35 C36 120.1(10) . . ?
C37 C36 C35 119.7(10) . . ?
C43 C38 C39 119.0(10) . . ?
C40 C39 C38 120.3(10) . . ?
C39 C40 C41 120.8(10) . . ?
C40 C41 B1 117.6(8) . . ?
C42 C41 B1 125.6(8) . . ?
C42 C41 C40 116.4(8) . . ?
C41 C42 C43 122.3(9) . . ?
C38 C43 C42 121.2(11) . . ?
C49 C44 C45 117.8(13) . . ?
C44 C45 C46 121.5(14) . . ?
C47 C46 C45 121.0(13) . . ?
C46 C47 B1 123.3(9) . . ?
C46 C47 C48 115.9(10) . . ?
C48 C47 B1 120.8(9) . . ?
C47 C48 C49 123.2(12) . . ?
C44 C49 C48 120.5(14) . . ?
C50 O6 C53 104.6(9) . . ?
O6 C50 C51 102.7(9) . . ?
C52 C51 C50 93(2) . . ?
O6 C53 C52 102.1(9) . . ?
C51 C52 C53 94(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O4 C6 C7 -178.2(12) . . . . ?
Dy1 O4 C9 C8 172.1(12) . . . . ?
Dy1 O5 C10 C11 -179.9(12) . . . . ?
Dy1 O5 C13 C12 -167.5(12) . . . . ?
Dy1 O1 C14 C15 -176.0(11) . . . . ?
Dy1 O1 C17 C16 -169.8(9) . . . . ?
Dy1 O2 C18 C19 -171.3(10) . . . . ?
Dy1 O2 C21 C20 159.7(9) . . . . ?
Dy1 O3 C25 C24 179.4(10) . . . . ?
Dy1 O3 C22 C23 178.5(12) . . . . ?
Dy1 N2 N1 C2 177.4(7) . . . . ?
B1 C29 C28 C27 -177.5(11) . . . . ?
B1 C34 C35 C36 -173.7(8) . . . . ?
B1 C41 C42 C43 -171.4(10) . . . . ?
B1 C47 C48 C49 179.6(10) . . . . ?
O4 C6 C7 C8 4(2) . . . . ?
O5 C10 C11 C12 -15(2) . . . . ?
O1 C14 C15 C16 -14(2) . . . . ?
O2 C18 C19 C20 6(2) . . . . ?
O3 C25 C24 C23 11(2) . . . . ?
N2 N1 C2 C1 179.7(12) . . . . ?
N2 N1 C2 C3 -0.9(12) . . . . ?
N1 N2 C4 C3 -0.6(11) . . . . ?
N1 N2 C4 C5 178.8(10) . . . . ?
N1 C2 C3 C4 0.6(14) . . . . ?
C1 C2 C3 C4 179.9(14) . . . . ?
C2 C3 C4 N2 0.0(13) . . . . ?
C2 C3 C4 C5 -179.4(13) . . . . ?
C4 N2 N1 Dy1 -176.4(7) . . . . ?
C4 N2 N1 C2 0.9(10) . . . . ?
C6 O4 C9 C8 -9(2) . . . . ?
C6 C7 C8 C9 -9(2) . . . . ?
C7 C8 C9 O4 11(3) . . . . ?
C9 O4 C6 C7 3(2) . . . . ?
C10 O5 C13 C12 8(2) . . . . ?
C10 C11 C12 C13 19(2) . . . . ?
C11 C12 C13 O5 -17(2) . . . . ?
C13 O5 C10 C11 5(2) . . . . ?
C14 O1 C17 C16 15.1(18) . . . . ?
C14 C15 C16 C17 22(2) . . . . ?
C15 C16 C17 O1 -22.8(18) . . . . ?
C17 O1 C14 C15 -1(2) . . . . ?
C18 O2 C21 C20 -20.5(18) . . . . ?
C18 C19 C20 C21 -17.6(18) . . . . ?
C19 C20 C21 O2 24.1(17) . . . . ?
C21 O2 C18 C19 9(2) . . . . ?
C25 O3 C22 C23 13(2) . . . . ?
C25 C24 C23 C22 -4(2) . . . . ?
C24 C23 C22 O3 -6(2) . . . . ?
C22 O3 C25 C24 -14.4(19) . . . . ?
C26 C31 C30 C29 2(3) . . . . ?
C31 C26 C27 C28 -3(3) . . . . ?
C31 C30 C29 B1 176.0(12) . . . . ?
C31 C30 C29 C28 -4.1(18) . . . . ?
C30 C29 C28 C27 2.5(16) . . . . ?
C29 B1 C34 C33 -123.2(9) . . . . ?
C29 B1 C34 C35 52.3(11) . . . . ?
C29 B1 C41 C40 60.5(10) . . . . ?
C29 B1 C41 C42 -126.6(9) . . . . ?
C29 B1 C47 C46 2.5(14) . . . . ?
C29 B1 C47 C48 -178.1(9) . . . . ?
C29 C28 C27 C26 1(2) . . . . ?
C27 C26 C31 C30 2(3) . . . . ?
C37 C32 C33 C34 0.3(15) . . . . ?
C32 C37 C36 C35 1.3(14) . . . . ?
C32 C33 C34 B1 174.5(9) . . . . ?
C32 C33 C34 C35 -1.1(13) . . . . ?
C33 C34 C35 C36 2.0(12) . . . . ?
C34 B1 C29 C30 67.9(11) . . . . ?
C34 B1 C29 C28 -112.1(11) . . . . ?
C34 B1 C41 C40 173.7(7) . . . . ?
C34 B1 C41 C42 -13.4(12) . . . . ?
C34 B1 C47 C46 -122.4(10) . . . . ?
C34 B1 C47 C48 57.0(12) . . . . ?
C34 C35 C36 C37 -2.2(13) . . . . ?
C36 C37 C32 C33 -0.3(15) . . . . ?
C38 C39 C40 C41 1.8(16) . . . . ?
C39 C38 C43 C42 1.3(19) . . . . ?
C39 C40 C41 B1 171.8(9) . . . . ?
C39 C40 C41 C42 -1.8(14) . . . . ?
C40 C41 C42 C43 1.6(14) . . . . ?
C41 B1 C29 C30 -179.0(9) . . . . ?
C41 B1 C29 C28 1.1(14) . . . . ?
C41 B1 C34 C33 121.8(8) . . . . ?
C41 B1 C34 C35 -62.8(10) . . . . ?
C41 B1 C47 C46 121.9(9) . . . . ?
C41 B1 C47 C48 -58.7(11) . . . . ?
C41 C42 C43 C38 -1.4(18) . . . . ?
C43 C38 C39 C40 -1.5(18) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C45 C44 C49 C48 -3(2) . . . . ?
C45 C46 C47 B1 178.9(11) . . . . ?
C45 C46 C47 C48 -0.5(16) . . . . ?
C46 C47 C48 C49 -1.0(16) . . . . ?
C47 B1 C29 C30 -61.9(12) . . . . ?
C47 B1 C29 C28 118.1(12) . . . . ?
C47 B1 C34 C33 6.9(12) . . . . ?
C47 B1 C34 C35 -177.7(8) . . . . ?
C47 B1 C41 C40 -63.9(10) . . . . ?
C47 B1 C41 C42 109.0(10) . . . . ?
C47 C48 C49 C44 3(2) . . . . ?
C49 C44 C45 C46 2(2) . . . . ?
O6 C50 C51 C52 -52(4) . . . . ?
O6 C53 C52 C51 -51(4) . . . . ?
C50 O6 C53 C52 19(7) . . . . ?
C50 C51 C52 C53 61(2) . . . . ?
C53 O6 C50 C51 21(7) . . . . ?

_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_10
_database_code_depnum_ccdc_archive 'CCDC 1991407'
loop_
_audit_author_name
_audit_author_address
'Zihan Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H21 Dy N9 S5, C24 H20 B'
_chemical_formula_sum            'C45 H41 B Dy N9 S5'
_chemical_formula_weight         1041.48
_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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.857(14)
_cell_length_b                   19.247(14)
_cell_length_c                   23.965(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9159(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.479
_cell_measurement_theta_min      2.247
_shelx_estimated_absorpt_T_max   0.462
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0852 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.7405.
The λ/2 correction factor is 0.0015.
;
_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    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.48
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70169
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.554
_diffrn_reflns_theta_min         1.699
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7124
_reflns_number_total             9464
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.695
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9464
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.154
_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)+(0.0341P)²+31.7724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C11-C12 = C14-C15 = C17-C18 = C20-C21
 1.38 with sigma of 0.001
3. Rigid bond restraints
 S3, C15, S4, C17, S5, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
S3 \\sim C15 \\sim S4 \\sim C17 \\sim S5 \\sim C21: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.001 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C19(H19), C15(H15), C11(H11), C14(H14), C17(H17), C13(H13), C6(H6),
 C10(H10), C7(H7), C8(H8), C12(H12), C4(H4), C3(H3), C2(H2), C16(H16), C1(H1),
 C18(H18), C20(H20), C5(H5), C9(H9), C45(H45), C26(H26), C24(H24), C37(H37),
 C23(H23), C43(H43), C27(H27), C30(H30), C38(H38), C34(H34), C36(H36), C31(H31),
  C28(H28), C32(H32), C35(H35), C22(H22), C41(H41), C44(H44), C42(H42), C29(H29)
;
_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 0.17364(2) 0.25473(2) 0.01201(2) 0.02356(8) Uani 1 1 d . . . . .
S3 S 0.04370(8) 0.15999(9) -0.15292(7) 0.0462(4) Uani 1 1 d . U . . .
S2 S 0.28100(8) 0.12336(9) -0.14524(7) 0.0497(4) Uani 1 1 d . . . . .
S4 S -0.06571(8) 0.30622(9) 0.07321(7) 0.0484(4) Uani 1 1 d . U . . .
S1 S 0.39595(8) 0.37270(9) 0.05053(8) 0.0536(4) Uani 1 1 d . . . . .
S5 S 0.14877(10) 0.24812(9) 0.22194(7) 0.0541(4) Uani 1 1 d . U . . .
N6 N 0.2452(2) 0.2073(2) -0.06855(17) 0.0290(9) Uani 1 1 d . . . . .
N3 N 0.15763(19) 0.1312(2) 0.02910(16) 0.0247(8) Uani 1 1 d . . . . .
N7 N 0.0989(2) 0.2279(2) -0.07318(17) 0.0286(9) Uani 1 1 d . . . . .
N1 N 0.1567(2) 0.3773(2) 0.01379(19) 0.0329(10) Uani 1 1 d . . . . .
N9 N 0.1683(2) 0.2713(2) 0.11861(18) 0.0306(9) Uani 1 1 d . . . . .
N4 N 0.2196(2) 0.1501(2) 0.04913(19) 0.0344(10) Uani 1 1 d . . . . .
N5 N 0.2927(2) 0.2962(2) 0.03372(18) 0.0328(10) Uani 1 1 d . . . . .
C21 C 0.1497(3) 0.3315(3) 0.2025(2) 0.0518(7) Uani 1 1 d D U . . .
H21 H 0.1434 0.3703 0.2264 0.062 Uiso 1 1 calc R . . . .
C19 C 0.1629(3) 0.2215(3) 0.1555(2) 0.0388(13) Uani 1 1 d . . . . .
H19 H 0.1667 0.1738 0.1458 0.047 Uiso 1 1 calc R . . . .
N2 N 0.1793(2) 0.3619(2) -0.03903(18) 0.0326(10) Uani 1 1 d . . . . .
N8 N 0.0495(2) 0.2607(2) 0.04293(18) 0.0283(9) Uani 1 1 d . . . . .
C15 C 0.0395(3) 0.2497(3) -0.1566(2) 0.0425(6) Uani 1 1 d D U . . .
H15 H 0.0185 0.2761 -0.1852 0.051 Uiso 1 1 calc R . . . .
C11 C 0.2654(3) 0.2467(3) -0.11377(19) 0.0361(12) Uani 1 1 d D . . . .
H11 H 0.2651 0.2960 -0.1131 0.043 Uiso 1 1 calc R . . . .
C14 C 0.0722(2) 0.2759(3) -0.11029(18) 0.0346(12) Uani 1 1 d D . . . .
H14 H 0.0761 0.3245 -0.1041 0.041 Uiso 1 1 calc R . . . .
C17 C -0.0527(2) 0.2179(3) 0.0811(3) 0.0456(6) Uani 1 1 d D U . . .
H17 H -0.0839 0.1848 0.0951 0.055 Uiso 1 1 calc R . . . .
C13 C 0.0869(3) 0.1649(3) -0.0920(2) 0.0344(12) Uani 1 1 d . . . . .
H13 H 0.1015 0.1246 -0.0726 0.041 Uiso 1 1 calc R . . . .
C6 C 0.2437(3) 0.0935(3) 0.0752(2) 0.0391(13) Uani 1 1 d . . . . .
H6 H 0.2862 0.0907 0.0933 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2515(3) 0.1409(3) -0.0804(2) 0.0343(12) Uani 1 1 d . . . . .
H10 H 0.2404 0.1054 -0.0545 0.041 Uiso 1 1 calc R . . . .
C7 C 0.3447(3) 0.2533(3) 0.0507(2) 0.0362(12) Uani 1 1 d . . . . .
H7 H 0.3394 0.2045 0.0548 0.043 Uiso 1 1 calc R . . . .
C8 C 0.4049(3) 0.2871(3) 0.0613(2) 0.0393(13) Uani 1 1 d . . . . .
H8 H 0.4453 0.2650 0.0729 0.047 Uiso 1 1 calc R . . . .
C12 C 0.2860(3) 0.2096(3) -0.16001(19) 0.0359(12) Uani 1 1 d D . . . .
H12 H 0.3006 0.2290 -0.1944 0.043 Uiso 1 1 calc R . . . .
C4 C 0.1442(3) 0.0675(3) 0.0416(2) 0.0361(12) Uani 1 1 d . . . . .
H4 H 0.1041 0.0435 0.0317 0.043 Uiso 1 1 calc R . . . .
C3 C 0.1840(3) 0.4225(3) -0.0668(3) 0.0437(14) Uani 1 1 d . . . . .
H3 H 0.1986 0.4271 -0.1044 0.052 Uiso 1 1 calc R . . . .
C2 C 0.1645(3) 0.4770(3) -0.0329(3) 0.0492(16) Uani 1 1 d . . . . .
H2 H 0.1630 0.5250 -0.0421 0.059 Uiso 1 1 calc R . . . .
C16 C 0.0129(3) 0.3170(3) 0.0468(2) 0.0348(12) Uani 1 1 d . . . . .
H16 H 0.0293 0.3612 0.0356 0.042 Uiso 1 1 calc R . . . .
C1 C 0.1479(3) 0.4465(3) 0.0169(3) 0.0427(14) Uani 1 1 d . . . . .
H1 H 0.1323 0.4707 0.0490 0.051 Uiso 1 1 calc R . . . .
C18 C 0.0122(2) 0.2051(3) 0.0630(2) 0.0353(12) Uani 1 1 d D . . . .
H18 H 0.0307 0.1596 0.0643 0.042 Uiso 1 1 calc R . . . .
C20 C 0.1612(3) 0.3342(3) 0.1457(2) 0.0504(16) Uani 1 1 d D . . . .
H20 H 0.1640 0.3772 0.1263 0.060 Uiso 1 1 calc R . . . .
C5 C 0.1973(3) 0.0396(3) 0.0718(3) 0.0474(15) Uani 1 1 d . . . . .
H5 H 0.2011 -0.0060 0.0868 0.057 Uiso 1 1 calc R . . . .
C9 C 0.3144(3) 0.3598(3) 0.0319(3) 0.0485(16) Uani 1 1 d . . . . .
H9 H 0.2861 0.3972 0.0207 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3864(3) 0.1798(3) 0.2431(2) 0.0271(10) Uani 1 1 d . . . . .
C39 C 0.4092(2) 0.0646(2) 0.3048(2) 0.0275(11) Uani 1 1 d . . . . .
C45 C 0.4305(3) 0.0967(3) 0.1412(2) 0.0330(12) Uani 1 1 d . . . . .
H45 H 0.4094 0.1407 0.1369 0.040 Uiso 1 1 calc R . . . .
C26 C 0.3453(3) 0.2206(3) 0.2077(2) 0.0327(11) Uani 1 1 d . . . . .
H26 H 0.3113 0.1980 0.1864 0.039 Uiso 1 1 calc R . . . .
C33 C 0.3001(3) 0.0704(2) 0.23928(19) 0.0258(10) Uani 1 1 d . . . . .
C24 C 0.4345(3) 0.2178(3) 0.2736(2) 0.0300(11) Uani 1 1 d . . . . .
H24 H 0.4635 0.1933 0.2982 0.036 Uiso 1 1 calc R . . . .
C40 C 0.4241(2) 0.0621(2) 0.1925(2) 0.0271(10) Uani 1 1 d . . . . .
C37 C 0.5052(3) 0.0355(3) 0.3651(2) 0.0401(13) Uani 1 1 d . . . . .
H37 H 0.5526 0.0317 0.3696 0.048 Uiso 1 1 calc R . . . .
C23 C 0.4416(3) 0.2899(3) 0.2694(2) 0.0378(13) Uani 1 1 d . . . . .
H23 H 0.4745 0.3132 0.2913 0.045 Uiso 1 1 calc R . . . .
C43 C 0.4981(3) 0.0060(3) 0.1008(3) 0.0457(15) Uani 1 1 d . . . . .
H43 H 0.5234 -0.0123 0.0705 0.055 Uiso 1 1 calc R . . . .
C27 C 0.3523(3) 0.2926(3) 0.2025(2) 0.0385(13) Uani 1 1 d . . . . .
H27 H 0.3238 0.3175 0.1777 0.046 Uiso 1 1 calc R . . . .
C30 C 0.2801(3) 0.0100(3) 0.2107(2) 0.0366(12) Uani 1 1 d . . . . .
H30 H 0.3128 -0.0149 0.1899 0.044 Uiso 1 1 calc R . . . .
C38 C 0.4788(3) 0.0583(3) 0.3151(2) 0.0338(12) Uani 1 1 d . . . . .
H38 H 0.5091 0.0704 0.2861 0.041 Uiso 1 1 calc R . . . .
C34 C 0.3680(3) 0.0465(3) 0.3500(2) 0.0324(11) Uani 1 1 d . . . . .
H34 H 0.3206 0.0496 0.3456 0.039 Uiso 1 1 calc R . . . .
C36 C 0.4624(3) 0.0181(3) 0.4090(2) 0.0399(13) Uani 1 1 d . . . . .
H36 H 0.4801 0.0022 0.4435 0.048 Uiso 1 1 calc R . . . .
C31 C 0.2476(3) 0.1047(3) 0.2672(2) 0.0337(12) Uani 1 1 d . . . . .
H31 H 0.2577 0.1464 0.2866 0.040 Uiso 1 1 calc R . . . .
C28 C 0.1641(3) 0.0206(3) 0.2405(3) 0.0455(15) Uani 1 1 d . . . . .
H28 H 0.1191 0.0037 0.2411 0.055 Uiso 1 1 calc R . . . .
C32 C 0.1811(3) 0.0808(3) 0.2679(2) 0.0388(13) Uani 1 1 d . . . . .
H32 H 0.1475 0.1062 0.2874 0.047 Uiso 1 1 calc R . . . .
C35 C 0.3936(3) 0.0242(3) 0.4013(2) 0.0379(13) Uani 1 1 d . . . . .
H35 H 0.3637 0.0133 0.4310 0.045 Uiso 1 1 calc R . . . .
C22 C 0.4006(3) 0.3279(3) 0.2333(2) 0.0426(15) Uani 1 1 d . . . . .
H22 H 0.4056 0.3768 0.2298 0.051 Uiso 1 1 calc R . . . .
C41 C 0.4564(3) -0.0029(3) 0.1945(2) 0.0408(13) Uani 1 1 d . . . . .
H41 H 0.4533 -0.0293 0.2279 0.049 Uiso 1 1 calc R . . . .
C44 C 0.4665(3) 0.0693(3) 0.0962(2) 0.0425(14) Uani 1 1 d . . . . .
H44 H 0.4692 0.0946 0.0622 0.051 Uiso 1 1 calc R . . . .
B1 B 0.3796(3) 0.0944(3) 0.2447(2) 0.0254(11) Uani 1 1 d . . . . .
C42 C 0.4927(3) -0.0305(3) 0.1500(3) 0.0473(15) Uani 1 1 d . . . . .
H42 H 0.5137 -0.0746 0.1537 0.057 Uiso 1 1 calc R . . . .
C29 C 0.2140(3) -0.0148(3) 0.2119(3) 0.0496(16) Uani 1 1 d . . . . .
H29 H 0.2031 -0.0566 0.1928 0.059 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 N6 2.564(4) . ?
Dy1 N3 2.434(4) . ?
Dy1 N7 2.576(4) . ?
Dy1 N1 2.384(5) . ?
Dy1 N9 2.577(5) . ?
Dy1 N4 2.383(4) . ?
Dy1 N5 2.549(5) . ?
Dy1 N2 2.401(4) . ?
Dy1 N8 2.577(4) . ?
S3 C15 1.731(6) . ?
S3 C13 1.695(5) . ?
S2 C10 1.695(6) . ?
S2 C12 1.699(6) . ?
S4 C17 1.731(7) . ?
S4 C16 1.697(5) . ?
S1 C8 1.678(6) . ?
S1 C9 1.699(6) . ?
S5 C21 1.671(7) . ?
S5 C19 1.696(6) . ?
N6 C11 1.381(6) . ?
N6 C10 1.315(7) . ?
N3 N4 1.371(6) . ?
N3 C4 1.289(7) . ?
N7 C14 1.388(6) . ?
N7 C13 1.316(7) . ?
N1 N2 1.375(6) . ?
N1 C1 1.345(7) . ?
N9 C19 1.308(7) . ?
N9 C20 1.382(7) . ?
N4 C6 1.345(7) . ?
N5 C7 1.384(7) . ?
N5 C9 1.298(7) . ?
C21 C20 1.3809(14) . ?
N2 C3 1.345(7) . ?
N8 C16 1.308(7) . ?
N8 C18 1.388(6) . ?
C15 C14 1.3805(12) . ?
C11 C12 1.3804(12) . ?
C17 C18 1.3808(13) . ?
C6 C5 1.390(8) . ?
C7 C8 1.384(8) . ?
C4 C5 1.388(8) . ?
C3 C2 1.382(9) . ?
C2 C1 1.371(9) . ?
C25 C26 1.415(7) . ?
C25 C24 1.408(7) . ?
C25 B1 1.649(7) . ?
C39 C38 1.408(7) . ?
C39 C34 1.401(7) . ?
C39 B1 1.659(7) . ?
C45 C40 1.404(7) . ?
C45 C44 1.399(7) . ?
C26 C27 1.398(8) . ?
C33 C30 1.406(7) . ?
C33 C31 1.403(7) . ?
C33 B1 1.652(7) . ?
C24 C23 1.399(8) . ?
C40 C41 1.407(7) . ?
C40 B1 1.652(7) . ?
C37 C38 1.380(8) . ?
C37 C36 1.393(8) . ?
C23 C22 1.395(9) . ?
C43 C44 1.376(8) . ?
C43 C42 1.378(9) . ?
C27 C22 1.387(8) . ?
C30 C29 1.397(8) . ?
C34 C35 1.398(7) . ?
C36 C35 1.383(8) . ?
C31 C32 1.398(8) . ?
C28 C32 1.374(8) . ?
C28 C29 1.383(9) . ?
C41 C42 1.391(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
N6 Dy1 N7 69.58(14) . . ?
N6 Dy1 N9 144.41(13) . . ?
N6 Dy1 N8 139.67(13) . . ?
N3 Dy1 N6 81.46(13) . . ?
N3 Dy1 N7 82.10(13) . . ?
N3 Dy1 N9 87.06(13) . . ?
N3 Dy1 N5 113.15(13) . . ?
N3 Dy1 N8 82.55(13) . . ?
N7 Dy1 N9 141.90(13) . . ?
N7 Dy1 N8 71.70(14) . . ?
N1 Dy1 N6 116.34(14) . . ?
N1 Dy1 N3 161.04(14) . . ?
N1 Dy1 N7 97.54(14) . . ?
N1 Dy1 N9 81.60(14) . . ?
N1 Dy1 N5 79.44(14) . . ?
N1 Dy1 N2 33.39(15) . . ?
N1 Dy1 N8 79.38(13) . . ?
N9 Dy1 N8 70.72(13) . . ?
N4 Dy1 N6 76.60(14) . . ?
N4 Dy1 N3 33.05(14) . . ?
N4 Dy1 N7 110.33(15) . . ?
N4 Dy1 N1 152.08(15) . . ?
N4 Dy1 N9 75.53(14) . . ?
N4 Dy1 N5 80.40(15) . . ?
N4 Dy1 N2 153.94(15) . . ?
N4 Dy1 N8 107.28(14) . . ?
N5 Dy1 N6 75.62(14) . . ?
N5 Dy1 N7 139.35(13) . . ?
N5 Dy1 N9 78.29(14) . . ?
N5 Dy1 N8 144.54(14) . . ?
N2 Dy1 N6 84.06(15) . . ?
N2 Dy1 N3 158.65(14) . . ?
N2 Dy1 N7 78.18(14) . . ?
N2 Dy1 N9 113.62(15) . . ?
N2 Dy1 N5 77.96(14) . . ?
N2 Dy1 N8 98.77(14) . . ?
C13 S3 C15 90.7(3) . . ?
C10 S2 C12 90.9(2) . . ?
C16 S4 C17 91.4(2) . . ?
C8 S1 C9 89.9(3) . . ?
C21 S5 C19 91.5(3) . . ?
C11 N6 Dy1 123.8(3) . . ?
C10 N6 Dy1 124.1(3) . . ?
C10 N6 C11 109.6(4) . . ?
N4 N3 Dy1 71.4(2) . . ?
C4 N3 Dy1 174.0(4) . . ?
C4 N3 N4 110.9(4) . . ?
C14 N7 Dy1 126.5(3) . . ?
C13 N7 Dy1 124.2(3) . . ?
C13 N7 C14 108.9(4) . . ?
N2 N1 Dy1 74.0(2) . . ?
C1 N1 Dy1 177.8(4) . . ?
C1 N1 N2 107.9(4) . . ?
C19 N9 Dy1 125.7(4) . . ?
C19 N9 C20 108.5(4) . . ?
C20 N9 Dy1 125.3(3) . . ?
N3 N4 Dy1 75.5(3) . . ?
C6 N4 Dy1 174.2(4) . . ?
C6 N4 N3 105.5(4) . . ?
C7 N5 Dy1 124.4(3) . . ?
C9 N5 Dy1 126.6(4) . . ?
C9 N5 C7 109.0(5) . . ?
C20 C21 S5 108.3(5) . . ?
N9 C19 S5 115.3(4) . . ?
N1 N2 Dy1 72.6(2) . . ?
C3 N2 Dy1 178.4(4) . . ?
C3 N2 N1 107.0(4) . . ?
C16 N8 Dy1 126.1(3) . . ?
C16 N8 C18 108.5(4) . . ?
C18 N8 Dy1 125.2(3) . . ?
C14 C15 S3 107.6(4) . . ?
C12 C11 N6 115.6(5) . . ?
C15 C14 N7 116.8(5) . . ?
C18 C17 S4 106.2(4) . . ?
N7 C13 S3 116.1(4) . . ?
N4 C6 C5 110.0(5) . . ?
N6 C10 S2 115.1(4) . . ?
N5 C7 C8 114.8(5) . . ?
C7 C8 S1 109.9(4) . . ?
C11 C12 S2 108.7(4) . . ?
N3 C4 C5 109.4(5) . . ?
N2 C3 C2 110.3(5) . . ?
C1 C2 C3 104.8(5) . . ?
N8 C16 S4 115.8(4) . . ?
N1 C1 C2 110.1(6) . . ?
C17 C18 N8 118.0(5) . . ?
C21 C20 N9 116.5(5) . . ?
C4 C5 C6 104.2(5) . . ?
N5 C9 S1 116.4(5) . . ?
C26 C25 B1 121.4(5) . . ?
C24 C25 C26 114.5(5) . . ?
C24 C25 B1 124.1(5) . . ?
C38 C39 B1 122.0(4) . . ?
C34 C39 C38 114.6(5) . . ?
C34 C39 B1 123.4(4) . . ?
C44 C45 C40 122.9(5) . . ?
C27 C26 C25 123.1(5) . . ?
C30 C33 B1 122.6(4) . . ?
C31 C33 C30 114.3(5) . . ?
C31 C33 B1 122.8(4) . . ?
C23 C24 C25 123.1(5) . . ?
C45 C40 C41 114.2(5) . . ?
C45 C40 B1 122.1(4) . . ?
C41 C40 B1 123.6(5) . . ?
C38 C37 C36 119.9(5) . . ?
C22 C23 C24 120.4(5) . . ?
C44 C43 C42 118.9(5) . . ?
C22 C27 C26 120.5(5) . . ?
C29 C30 C33 122.5(5) . . ?
C37 C38 C39 123.6(5) . . ?
C35 C34 C39 123.0(5) . . ?
C35 C36 C37 118.9(5) . . ?
C32 C31 C33 123.6(5) . . ?
C32 C28 C29 118.4(5) . . ?
C28 C32 C31 120.3(5) . . ?
C36 C35 C34 120.1(5) . . ?
C27 C22 C23 118.5(5) . . ?
C42 C41 C40 123.3(5) . . ?
C43 C44 C45 120.4(6) . . ?
C25 B1 C39 109.7(4) . . ?
C25 B1 C33 110.8(4) . . ?
C25 B1 C40 108.3(4) . . ?
C33 B1 C39 108.1(4) . . ?
C33 B1 C40 110.2(4) . . ?
C40 B1 C39 109.8(4) . . ?
C43 C42 C41 120.2(6) . . ?
C28 C29 C30 121.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N6 C11 C12 -161.9(4) . . . . ?
Dy1 N6 C10 S2 162.4(2) . . . . ?
Dy1 N3 N4 C6 174.1(4) . . . . ?
Dy1 N7 C14 C15 173.2(4) . . . . ?
Dy1 N7 C13 S3 -173.2(2) . . . . ?
Dy1 N1 N2 C3 -178.4(4) . . . . ?
Dy1 N9 C19 S5 -171.2(2) . . . . ?
Dy1 N9 C20 C21 171.0(4) . . . . ?
Dy1 N5 C7 C8 -178.8(4) . . . . ?
Dy1 N5 C9 S1 178.1(3) . . . . ?
Dy1 N8 C16 S4 -175.4(2) . . . . ?
Dy1 N8 C18 C17 176.1(4) . . . . ?
S3 C15 C14 N7 -0.5(6) . . . . ?
S4 C17 C18 N8 -1.3(7) . . . . ?
S5 C21 C20 N9 0.7(8) . . . . ?
N6 C11 C12 S2 -1.1(6) . . . . ?
N3 N4 C6 C5 -0.2(6) . . . . ?
N3 C4 C5 C6 -0.5(7) . . . . ?
N1 N2 C3 C2 -0.3(6) . . . . ?
N4 N3 C4 C5 0.4(6) . . . . ?
N4 C6 C5 C4 0.5(7) . . . . ?
N5 C7 C8 S1 0.6(7) . . . . ?
C21 S5 C19 N9 -0.2(5) . . . . ?
C19 S5 C21 C20 -0.3(5) . . . . ?
C19 N9 C20 C21 -0.8(8) . . . . ?
N2 N1 C1 C2 -0.3(6) . . . . ?
N2 C3 C2 C1 0.1(7) . . . . ?
C15 S3 C13 N7 0.1(5) . . . . ?
C11 N6 C10 S2 -0.4(6) . . . . ?
C14 N7 C13 S3 -0.4(6) . . . . ?
C17 S4 C16 N8 0.0(5) . . . . ?
C13 S3 C15 C14 0.2(4) . . . . ?
C13 N7 C14 C15 0.6(7) . . . . ?
C10 S2 C12 C11 0.7(4) . . . . ?
C10 N6 C11 C12 0.9(6) . . . . ?
C7 N5 C9 S1 -0.7(7) . . . . ?
C8 S1 C9 N5 0.9(6) . . . . ?
C12 S2 C10 N6 -0.2(4) . . . . ?
C4 N3 N4 Dy1 -174.2(4) . . . . ?
C4 N3 N4 C6 -0.1(6) . . . . ?
C3 C2 C1 N1 0.1(7) . . . . ?
C16 S4 C17 C18 0.7(5) . . . . ?
C16 N8 C18 C17 1.3(7) . . . . ?
C1 N1 N2 Dy1 178.7(4) . . . . ?
C1 N1 N2 C3 0.4(6) . . . . ?
C18 N8 C16 S4 -0.7(6) . . . . ?
C20 N9 C19 S5 0.5(6) . . . . ?
C9 S1 C8 C7 -0.8(5) . . . . ?
C9 N5 C7 C8 0.0(7) . . . . ?
C25 C26 C27 C22 -0.9(8) . . . . ?
C25 C24 C23 C22 -0.8(8) . . . . ?
C39 C34 C35 C36 -1.1(8) . . . . ?
C45 C40 C41 C42 1.0(8) . . . . ?
C45 C40 B1 C25 -33.8(6) . . . . ?
C45 C40 B1 C39 -153.5(5) . . . . ?
C45 C40 B1 C33 87.6(5) . . . . ?
C26 C25 C24 C23 -0.2(7) . . . . ?
C26 C25 B1 C39 -157.3(4) . . . . ?
C26 C25 B1 C33 -38.1(6) . . . . ?
C26 C25 B1 C40 82.9(6) . . . . ?
C26 C27 C22 C23 -0.1(8) . . . . ?
C33 C30 C29 C28 1.7(10) . . . . ?
C33 C31 C32 C28 0.2(9) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C24 C25 B1 C39 26.1(6) . . . . ?
C24 C25 B1 C33 145.3(5) . . . . ?
C24 C25 B1 C40 -93.7(5) . . . . ?
C24 C23 C22 C27 0.9(8) . . . . ?
C40 C45 C44 C43 -0.4(9) . . . . ?
C40 C41 C42 C43 -0.3(10) . . . . ?
C37 C36 C35 C34 1.1(8) . . . . ?
C30 C33 C31 C32 1.2(7) . . . . ?
C30 C33 B1 C25 144.9(5) . . . . ?
C30 C33 B1 C39 -95.0(5) . . . . ?
C30 C33 B1 C40 25.0(6) . . . . ?
C38 C39 C34 C35 0.2(7) . . . . ?
C38 C39 B1 C25 -77.9(6) . . . . ?
C38 C39 B1 C33 161.2(4) . . . . ?
C38 C39 B1 C40 41.0(6) . . . . ?
C38 C37 C36 C35 -0.2(8) . . . . ?
C34 C39 C38 C37 0.7(8) . . . . ?
C34 C39 B1 C25 99.4(5) . . . . ?
C34 C39 B1 C33 -21.5(6) . . . . ?
C34 C39 B1 C40 -141.7(5) . . . . ?
C36 C37 C38 C39 -0.7(8) . . . . ?
C31 C33 C30 C29 -2.2(8) . . . . ?
C31 C33 B1 C25 -41.4(6) . . . . ?
C31 C33 B1 C39 78.7(5) . . . . ?
C31 C33 B1 C40 -161.3(4) . . . . ?
C32 C28 C29 C30 -0.2(10) . . . . ?
C41 C40 B1 C25 148.7(5) . . . . ?
C41 C40 B1 C39 29.0(7) . . . . ?
C41 C40 B1 C33 -89.9(6) . . . . ?
C44 C45 C40 C41 -0.7(8) . . . . ?
C44 C45 C40 B1 -178.4(5) . . . . ?
C44 C43 C42 C41 -0.8(9) . . . . ?
B1 C25 C26 C27 -175.9(5) . . . . ?
B1 C25 C24 C23 176.6(5) . . . . ?
B1 C39 C38 C37 178.2(5) . . . . ?
B1 C39 C34 C35 -177.3(5) . . . . ?
B1 C33 C30 C29 172.0(5) . . . . ?
B1 C33 C31 C32 -173.0(5) . . . . ?
B1 C40 C41 C42 178.7(5) . . . . ?
C42 C43 C44 C45 1.2(9) . . . . ?
C29 C28 C32 C31 -0.8(9) . . . . ?

_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_8
_database_code_depnum_ccdc_archive 'CCDC 1991405'
loop_
_audit_author_name
_audit_author_address
'Zihan Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H46 Dy N4 O5, C24 H20 B'
_chemical_formula_sum            'C50 H66 B Dy N4 O5'
_chemical_formula_weight         976.37
_chemical_absolute_configuration ?
_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'
B B 0.0013 0.0007 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   10.841(4)
_cell_length_b                   13.215(5)
_cell_length_c                   33.326(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4774(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.302
_cell_measurement_theta_min      2.241
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0975 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.7757.
The λ/2 correction factor is 0.0015.
;
_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    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            45410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.058
_diffrn_reflns_theta_min         1.658
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8131
_reflns_number_total             9412
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9412
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+7.4439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
C21 \\sim C22: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
N2 \\sim C3 \\sim C20 \\sim C21: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.001 within 2A
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C16(H16a,H16b), C11(H11a,H11b), C26(H26a,H26b), C9(H9a,H9b),
 C25(H25a,H25b), C20(H20a,H20b), C18(H18a,H18b), C23(H23a,H23b), C10(H10a,H10b),
  C8(H8a,H8b), C7(H7a,H7b), C15(H15a,H15b), C12(H12a,H12b), C14(H14a,H14b),
 C21(H21a,H21b), C24(H24a,H24b), C13(H13a,H13b), C22(H22a,H22b), C19(H19a,H19b)
3.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C35(H35), C29(H29), C43(H43), C49(H49), C41(H41), C39(H39),
 C37(H37), C40(H40), C6(H6), C28(H28), C47(H47), C4(H4), C31(H31), C2(H2),
 C5(H5), C46(H46), C32(H32), C3(H3), C1(H1), C38(H38), C34(H34), C45(H45),
 C27(H27), C50(H50), C33(H33)
;
_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 0.34279(3) 0.50578(3) 0.38096(2) 0.02869(9) Uani 1 1 d . . . . .
O3 O 0.4842(4) 0.5060(6) 0.43835(12) 0.0356(11) Uani 1 1 d . . . . .
O1 O 0.2350(6) 0.3934(5) 0.3332(2) 0.0377(16) Uani 1 1 d . . . . .
O2 O 0.3589(7) 0.3279(4) 0.40589(18) 0.0363(15) Uani 1 1 d . . . . .
O4 O 0.3649(6) 0.6863(4) 0.39898(18) 0.0354(15) Uani 1 1 d . . . . .
O5 O 0.2551(6) 0.6111(5) 0.3271(2) 0.0449(17) Uani 1 1 d . . . . .
N1 N 0.2085(6) 0.5088(8) 0.43706(19) 0.0469(16) Uani 1 1 d . . . . .
N2 N 0.1374(6) 0.5202(5) 0.4069(2) 0.0478(14) Uani 1 1 d . U . . .
N3 N 0.5300(8) 0.5496(6) 0.3478(2) 0.0403(19) Uani 1 1 d . . . . .
C42 C 0.9509(6) 0.0183(6) 0.3390(2) 0.0294(17) Uani 1 1 d . . . . .
C36 C 0.8210(8) 0.1186(6) 0.3936(2) 0.0323(19) Uani 1 1 d . . . . .
C44 C 1.0553(6) 0.0110(8) 0.2740(2) 0.0414(18) Uani 1 1 d . . . . .
H44 H 1.0487 0.0026 0.2458 0.050 Uiso 1 1 calc R . . . .
C48 C 0.8390(10) -0.0847(5) 0.4001(2) 0.0352(18) Uani 1 1 d . . . . .
C17 C 0.1935(8) 0.2965(7) 0.2743(3) 0.041(2) Uani 1 1 d . . . . .
H17A H 0.2051 0.2278 0.2631 0.049 Uiso 1 1 calc R . . . .
H17B H 0.1941 0.3467 0.2523 0.049 Uiso 1 1 calc R . . . .
C30 C 0.7043(5) -0.0048(8) 0.34016(18) 0.0329(15) Uani 1 1 d . . . . .
N4 N 0.5148(7) 0.4488(6) 0.3443(2) 0.0364(18) Uani 1 1 d . . . . .
C35 C 0.7969(10) 0.1252(7) 0.4339(3) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.7821 0.0641 0.4482 0.059 Uiso 1 1 calc R . . . .
C29 C 0.6811(7) -0.1007(6) 0.3235(2) 0.0341(18) Uani 1 1 d . . . . .
H29 H 0.7337 -0.1555 0.3304 0.041 Uiso 1 1 calc R . . . .
C43 C 0.9494(5) 0.0065(7) 0.29783(19) 0.0342(15) Uani 1 1 d . . . . .
H43 H 0.8723 -0.0053 0.2851 0.041 Uiso 1 1 calc R . . . .
C49 C 0.9437(9) -0.1437(7) 0.4059(3) 0.048(2) Uani 1 1 d . . . . .
H49 H 1.0152 -0.1303 0.3904 0.058 Uiso 1 1 calc R . . . .
B1 B 0.8280(7) 0.0120(7) 0.3681(2) 0.0313(16) Uani 1 1 d . . . . .
C41 C 1.0690(7) 0.0396(6) 0.3556(3) 0.0388(19) Uani 1 1 d . . . . .
H41 H 1.0753 0.0518 0.3836 0.047 Uiso 1 1 calc R . . . .
C39 C 1.1693(7) 0.0276(6) 0.2912(2) 0.043(2) Uani 1 1 d . . . . .
H39 H 1.2419 0.0284 0.2752 0.051 Uiso 1 1 calc R . . . .
C16 C 0.0748(9) 0.3037(7) 0.2995(3) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.0021 0.3171 0.2824 0.052 Uiso 1 1 calc R . . . .
H16B H 0.0607 0.2408 0.3150 0.052 Uiso 1 1 calc R . . . .
C37 C 0.8338(8) 0.2123(6) 0.3743(3) 0.048(2) Uani 1 1 d . . . . .
H37 H 0.8465 0.2131 0.3461 0.058 Uiso 1 1 calc R . . . .
C40 C 1.1756(7) 0.0432(6) 0.3324(3) 0.0413(19) Uani 1 1 d . . . . .
H40 H 1.2529 0.0563 0.3447 0.050 Uiso 1 1 calc R . . . .
C6 C 0.6364(9) 0.5770(8) 0.3321(3) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.6680 0.6440 0.3317 0.067 Uiso 1 1 calc R . . . .
C28 C 0.5829(7) -0.1185(7) 0.2968(2) 0.0396(19) Uani 1 1 d . . . . .
H28 H 0.5705 -0.1840 0.2858 0.048 Uiso 1 1 calc R . . . .
C47 C 0.7340(8) -0.1116(7) 0.4225(3) 0.045(2) Uani 1 1 d . . . . .
H47 H 0.6586 -0.0764 0.4186 0.054 Uiso 1 1 calc R . . . .
C11 C 0.1542(11) 0.6830(7) 0.3318(3) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.1790 0.7389 0.3498 0.075 Uiso 1 1 calc R . . . .
H11B H 0.0810 0.6491 0.3434 0.075 Uiso 1 1 calc R . . . .
C4 C 0.6947(7) 0.4932(10) 0.3164(2) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.7726 0.4903 0.3034 0.067 Uiso 1 1 calc R . . . .
C26 C 0.6077(7) 0.5458(7) 0.4396(2) 0.040(2) Uani 1 1 d . . . . .
H26A H 0.6098 0.6158 0.4291 0.048 Uiso 1 1 calc R . . . .
H26B H 0.6642 0.5033 0.4234 0.048 Uiso 1 1 calc R . . . .
C31 C 0.6199(8) 0.0702(8) 0.3294(3) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.6300 0.1362 0.3402 0.057 Uiso 1 1 calc R . . . .
C9 C 0.3859(9) 0.8612(7) 0.3892(3) 0.051(2) Uani 1 1 d . . . . .
H9A H 0.3124 0.8801 0.3732 0.061 Uiso 1 1 calc R . . . .
H9B H 0.4493 0.9146 0.3863 0.061 Uiso 1 1 calc R . . . .
C2 C 0.1377(7) 0.5047(9) 0.4702(2) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.1678 0.4960 0.4968 0.066 Uiso 1 1 calc R . . . .
C25 C 0.6449(9) 0.5439(7) 0.4838(3) 0.051(2) Uani 1 1 d . . . . .
H25A H 0.7330 0.5258 0.4870 0.061 Uiso 1 1 calc R . . . .
H25B H 0.6297 0.6102 0.4968 0.061 Uiso 1 1 calc R . . . .
C20 C 0.3110(12) 0.1668(9) 0.4315(4) 0.072(2) Uani 1 1 d . U . . .
H20A H 0.2804 0.1520 0.4589 0.087 Uiso 1 1 calc R . . . .
H20B H 0.2889 0.1094 0.4138 0.087 Uiso 1 1 calc R . . . .
C18 C 0.2906(9) 0.3211(7) 0.3062(2) 0.044(2) Uani 1 1 d . . . . .
H18A H 0.3146 0.2590 0.3209 0.053 Uiso 1 1 calc R . . . .
H18B H 0.3651 0.3503 0.2935 0.053 Uiso 1 1 calc R . . . .
C5 C 0.6161(11) 0.4161(9) 0.3238(4) 0.062(3) Uani 1 1 d . U . . .
H5 H 0.6295 0.3480 0.3157 0.075 Uiso 1 1 calc R . . . .
C46 C 0.7405(10) -0.1902(8) 0.4506(3) 0.052(3) Uani 1 1 d . . . . .
H46 H 0.6702 -0.2057 0.4665 0.062 Uiso 1 1 calc R . . . .
C32 C 0.5206(9) 0.0522(8) 0.3032(3) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.4643 0.1049 0.2969 0.066 Uiso 1 1 calc R . . . .
C3 C 0.0203(8) 0.5273(6) 0.4191(3) 0.0502(14) Uani 1 1 d . U . . .
H3 H -0.0493 0.5392 0.4025 0.060 Uiso 1 1 calc R . . . .
C23 C 0.4468(8) 0.4755(8) 0.4786(2) 0.054(3) Uani 1 1 d . . . . .
H23A H 0.3999 0.4112 0.4778 0.065 Uiso 1 1 calc R . . . .
H23B H 0.3945 0.5282 0.4911 0.065 Uiso 1 1 calc R . . . .
C1 C 0.0181(8) 0.5146(9) 0.4602(3) 0.060(2) Uani 1 1 d . U . . .
H1 H -0.0517 0.5131 0.4775 0.072 Uiso 1 1 calc R . . . .
C10 C 0.4354(7) 0.7597(5) 0.3766(3) 0.0395(19) Uani 1 1 d . . . . .
H10A H 0.4242 0.7496 0.3474 0.047 Uiso 1 1 calc R . . . .
H10B H 0.5243 0.7541 0.3830 0.047 Uiso 1 1 calc R . . . .
C38 C 0.8285(10) 0.3039(7) 0.3947(3) 0.060(3) Uani 1 1 d . . . . .
H38 H 0.8373 0.3657 0.3804 0.072 Uiso 1 1 calc R . . . .
C8 C 0.3521(13) 0.8454(6) 0.4333(3) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.4198 0.8681 0.4511 0.075 Uiso 1 1 calc R . . . .
H8B H 0.2761 0.8830 0.4403 0.075 Uiso 1 1 calc R . . . .
C34 C 0.7926(13) 0.2172(8) 0.4557(4) 0.067(4) Uani 1 1 d . . . . .
H34 H 0.7774 0.2169 0.4837 0.080 Uiso 1 1 calc R . . . .
C7 C 0.3321(12) 0.7332(6) 0.4370(3) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.3841 0.7055 0.4588 0.071 Uiso 1 1 calc R . . . .
H7B H 0.2447 0.7190 0.4434 0.071 Uiso 1 1 calc R . . . .
C45 C 0.8475(13) -0.2453(7) 0.4556(3) 0.061(3) Uani 1 1 d . . . . .
H45 H 0.8507 -0.2996 0.4743 0.073 Uiso 1 1 calc R . . . .
C27 C 0.5060(9) -0.0417(8) 0.2870(3) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.4409 -0.0535 0.2685 0.063 Uiso 1 1 calc R . . . .
C15 C 0.1004(8) 0.3915(8) 0.3270(3) 0.055(3) Uani 1 1 d . . . . .
H15A H 0.0723 0.4555 0.3146 0.065 Uiso 1 1 calc R . . . .
H15B H 0.0570 0.3825 0.3529 0.065 Uiso 1 1 calc R . . . .
C12 C 0.1248(14) 0.7234(11) 0.2904(4) 0.089(5) Uani 1 1 d . U . . .
H12A H 0.0560 0.6855 0.2780 0.107 Uiso 1 1 calc R . . . .
H12B H 0.1032 0.7962 0.2914 0.107 Uiso 1 1 calc R . . . .
C14 C 0.2949(11) 0.6119(8) 0.2858(3) 0.063(3) Uani 1 1 d . . . . .
H14A H 0.2633 0.5516 0.2715 0.076 Uiso 1 1 calc R . . . .
H14B H 0.3861 0.6123 0.2842 0.076 Uiso 1 1 calc R . . . .
C50 C 0.9467(10) -0.2212(8) 0.4337(3) 0.065(3) Uani 1 1 d . . . . .
H50 H 1.0209 -0.2583 0.4373 0.078 Uiso 1 1 calc R . . . .
C33 C 0.8104(9) 0.3051(7) 0.4361(3) 0.058(3) Uani 1 1 d . . . . .
H33 H 0.8107 0.3674 0.4503 0.069 Uiso 1 1 calc R . . . .
C21 C 0.4447(11) 0.1812(9) 0.4320(4) 0.073(2) Uani 1 1 d . U . . .
H21A H 0.4738 0.1940 0.4597 0.088 Uiso 1 1 calc R . . . .
H21B H 0.4870 0.1203 0.4215 0.088 Uiso 1 1 calc R . . . .
C24 C 0.5619(10) 0.4626(8) 0.5013(3) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.5972 0.3943 0.4971 0.076 Uiso 1 1 calc R . . . .
H24B H 0.5483 0.4734 0.5304 0.076 Uiso 1 1 calc R . . . .
C13 C 0.2425(14) 0.7068(10) 0.2682(4) 0.089(5) Uani 1 1 d . U . . .
H13A H 0.2996 0.7644 0.2721 0.107 Uiso 1 1 calc R . . . .
H13B H 0.2268 0.6984 0.2391 0.107 Uiso 1 1 calc R . . . .
C22 C 0.4700(9) 0.2681(7) 0.4066(3) 0.057(2) Uani 1 1 d . U . . .
H22A H 0.5394 0.3081 0.4175 0.069 Uiso 1 1 calc R . . . .
H22B H 0.4917 0.2458 0.3791 0.069 Uiso 1 1 calc R . . . .
C19 C 0.2549(8) 0.2632(7) 0.4160(3) 0.049(2) Uani 1 1 d . . . . .
H19A H 0.2035 0.2498 0.3921 0.059 Uiso 1 1 calc R . . . .
H19B H 0.2029 0.2952 0.4369 0.059 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 O3 2.451(4) . ?
Dy1 O1 2.470(6) . ?
Dy1 O2 2.499(5) . ?
Dy1 O4 2.472(6) . ?
Dy1 O5 2.462(7) . ?
Dy1 N1 2.370(6) . ?
Dy1 N2 2.396(6) . ?
Dy1 N3 2.382(8) . ?
Dy1 N4 2.353(8) . ?
O3 C26 1.439(9) . ?
O3 C23 1.460(9) . ?
O1 C18 1.446(10) . ?
O1 C15 1.473(10) . ?
O2 C22 1.440(11) . ?
O2 C19 1.456(10) . ?
O4 C10 1.443(9) . ?
O4 C7 1.454(10) . ?
O5 C11 1.458(13) . ?
O5 C14 1.441(11) . ?
N1 N2 1.277(9) . ?
N1 C2 1.347(9) . ?
N2 C3 1.337(10) . ?
N3 N4 1.347(8) . ?
N3 C6 1.317(12) . ?
C42 C43 1.382(9) . ?
C42 B1 1.650(10) . ?
C42 C41 1.421(10) . ?
C36 C35 1.373(11) . ?
C36 B1 1.647(11) . ?
C36 C37 1.402(11) . ?
C44 C43 1.398(9) . ?
C44 C39 1.380(10) . ?
C48 C49 1.390(13) . ?
C48 B1 1.670(11) . ?
C48 C47 1.407(13) . ?
C17 C16 1.539(12) . ?
C17 C18 1.529(12) . ?
C30 C29 1.407(13) . ?
C30 B1 1.647(10) . ?
C30 C31 1.395(12) . ?
N4 C5 1.364(14) . ?
C35 C34 1.417(13) . ?
C29 C28 1.406(11) . ?
C49 C50 1.380(13) . ?
C41 C40 1.392(11) . ?
C39 C40 1.390(11) . ?
C16 C15 1.503(13) . ?
C37 C38 1.390(12) . ?
C6 C4 1.378(14) . ?
C28 C27 1.354(13) . ?
C47 C46 1.400(13) . ?
C11 C12 1.512(14) . ?
C4 C5 1.351(15) . ?
C26 C25 1.528(11) . ?
C31 C32 1.407(13) . ?
C9 C10 1.505(11) . ?
C9 C8 1.527(13) . ?
C2 C1 1.345(11) . ?
C25 C24 1.517(13) . ?
C20 C21 1.462(17) . ?
C20 C19 1.502(15) . ?
C46 C45 1.380(16) . ?
C32 C27 1.363(13) . ?
C3 C1 1.380(12) . ?
C23 C24 1.468(12) . ?
C38 C33 1.394(14) . ?
C8 C7 1.504(12) . ?
C34 C33 1.347(15) . ?
C45 C50 1.338(16) . ?
C12 C13 1.491(19) . ?
C14 C13 1.497(16) . ?
C21 C22 1.454(14) . ?

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
O3 Dy1 O1 143.0(2) . . ?
O3 Dy1 O2 72.4(2) . . ?
O3 Dy1 O4 75.5(2) . . ?
O3 Dy1 O5 144.1(2) . . ?
O1 Dy1 O2 71.4(2) . . ?
O1 Dy1 O4 141.5(2) . . ?
O4 Dy1 O2 145.10(17) . . ?
O5 Dy1 O1 71.81(17) . . ?
O5 Dy1 O2 143.2(2) . . ?
O5 Dy1 O4 70.7(2) . . ?
N1 Dy1 O3 76.62(18) . . ?
N1 Dy1 O1 103.1(3) . . ?
N1 Dy1 O2 78.2(3) . . ?
N1 Dy1 O4 81.5(3) . . ?
N1 Dy1 O5 109.2(3) . . ?
N1 Dy1 N2 31.1(2) . . ?
N1 Dy1 N3 152.3(3) . . ?
N2 Dy1 O3 107.47(19) . . ?
N2 Dy1 O1 80.8(2) . . ?
N2 Dy1 O2 91.2(2) . . ?
N2 Dy1 O4 85.7(2) . . ?
N2 Dy1 O5 81.9(2) . . ?
N3 Dy1 O3 80.1(2) . . ?
N3 Dy1 O1 104.5(3) . . ?
N3 Dy1 O2 108.8(2) . . ?
N3 Dy1 O4 78.2(2) . . ?
N3 Dy1 O5 81.6(3) . . ?
N3 Dy1 N2 160.0(3) . . ?
N4 Dy1 O3 84.8(2) . . ?
N4 Dy1 O1 81.3(3) . . ?
N4 Dy1 O2 79.4(2) . . ?
N4 Dy1 O4 111.0(2) . . ?
N4 Dy1 O5 96.2(3) . . ?
N4 Dy1 N1 154.4(3) . . ?
N4 Dy1 N2 161.6(3) . . ?
N4 Dy1 N3 33.1(2) . . ?
C26 O3 Dy1 127.2(4) . . ?
C26 O3 C23 109.4(5) . . ?
C23 O3 Dy1 122.9(4) . . ?
C18 O1 Dy1 127.0(5) . . ?
C18 O1 C15 108.3(7) . . ?
C15 O1 Dy1 124.7(6) . . ?
C22 O2 Dy1 125.4(5) . . ?
C22 O2 C19 108.7(6) . . ?
C19 O2 Dy1 125.2(6) . . ?
C10 O4 Dy1 125.0(5) . . ?
C10 O4 C7 107.1(6) . . ?
C7 O4 Dy1 126.8(5) . . ?
C11 O5 Dy1 125.5(6) . . ?
C14 O5 Dy1 125.7(6) . . ?
C14 O5 C11 108.8(8) . . ?
N2 N1 Dy1 75.6(4) . . ?
N2 N1 C2 107.9(6) . . ?
C2 N1 Dy1 175.5(8) . . ?
N1 N2 Dy1 73.3(4) . . ?
N1 N2 C3 109.9(7) . . ?
C3 N2 Dy1 176.7(6) . . ?
N4 N3 Dy1 72.3(6) . . ?
C6 N3 Dy1 175.6(8) . . ?
C6 N3 N4 110.1(9) . . ?
C43 C42 B1 124.5(6) . . ?
C43 C42 C41 114.7(6) . . ?
C41 C42 B1 120.7(6) . . ?
C35 C36 B1 124.6(7) . . ?
C35 C36 C37 114.4(8) . . ?
C37 C36 B1 120.9(7) . . ?
C39 C44 C43 120.5(7) . . ?
C49 C48 B1 125.2(8) . . ?
C49 C48 C47 116.4(8) . . ?
C47 C48 B1 118.3(8) . . ?
C18 C17 C16 100.6(7) . . ?
C29 C30 B1 119.3(7) . . ?
C31 C30 C29 114.9(7) . . ?
C31 C30 B1 125.7(9) . . ?
N3 N4 Dy1 74.7(6) . . ?
N3 N4 C5 105.0(9) . . ?
C5 N4 Dy1 178.7(8) . . ?
C36 C35 C34 124.2(9) . . ?
C30 C29 C28 122.4(8) . . ?
C42 C43 C44 123.3(6) . . ?
C50 C49 C48 121.9(9) . . ?
C42 B1 C48 110.9(6) . . ?
C36 B1 C42 107.2(6) . . ?
C36 B1 C48 109.2(6) . . ?
C36 B1 C30 111.7(6) . . ?
C30 B1 C42 109.5(5) . . ?
C30 B1 C48 108.5(7) . . ?
C40 C41 C42 122.6(7) . . ?
C44 C39 C40 118.5(7) . . ?
C15 C16 C17 103.0(7) . . ?
C38 C37 C36 122.7(9) . . ?
C39 C40 C41 120.2(7) . . ?
N3 C6 C4 109.4(9) . . ?
C27 C28 C29 119.6(9) . . ?
C46 C47 C48 120.1(9) . . ?
O5 C11 C12 106.9(10) . . ?
C5 C4 C6 104.3(7) . . ?
O3 C26 C25 105.5(7) . . ?
C30 C31 C32 122.8(9) . . ?
C10 C9 C8 103.5(7) . . ?
C1 C2 N1 110.1(8) . . ?
C24 C25 C26 103.0(7) . . ?
C21 C20 C19 107.1(10) . . ?
O1 C18 C17 106.6(7) . . ?
C4 C5 N4 111.1(10) . . ?
C45 C46 C47 120.9(10) . . ?
C27 C32 C31 119.3(9) . . ?
N2 C3 C1 108.2(8) . . ?
O3 C23 C24 105.6(7) . . ?
C2 C1 C3 103.9(7) . . ?
O4 C10 C9 105.4(7) . . ?
C37 C38 C33 120.0(9) . . ?
C7 C8 C9 104.4(7) . . ?
C33 C34 C35 119.2(10) . . ?
O4 C7 C8 108.3(7) . . ?
C50 C45 C46 119.0(9) . . ?
C28 C27 C32 121.0(9) . . ?
O1 C15 C16 106.4(8) . . ?
C13 C12 C11 102.7(11) . . ?
O5 C14 C13 105.5(10) . . ?
C45 C50 C49 121.6(10) . . ?
C34 C33 C38 119.3(9) . . ?
C22 C21 C20 106.4(10) . . ?
C23 C24 C25 103.0(8) . . ?
C12 C13 C14 104.7(11) . . ?
O2 C22 C21 106.6(9) . . ?
O2 C19 C20 105.4(8) . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 1991403'
loop_
_audit_author_name
_audit_author_address
'Zihan Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H38 Cl Dy N2 O5, C24 H20 B, H2 O, C4 H8 O'
_chemical_formula_sum            'C51 H68 B Cl Dy N2 O7'
_chemical_formula_weight         1029.83
_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'
B B 0.0013 0.0007 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.861(6)
_cell_length_b                   13.033(6)
_cell_length_c                   16.666(8)
_cell_angle_alpha                77.974(6)
_cell_angle_beta                 78.722(6)
_cell_angle_gamma                80.447(6)
_cell_volume                     2656(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8198
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.421
_cell_measurement_theta_min      1.02
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.835
_exptl_transmission_factor_min   0.798
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27616
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         1.611
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8198
_reflns_number_total             10729
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10729
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.054
_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)+(0.0865P)²+2.3705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1541
_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 O(H,H) groups
2. Restrained distances
 O6-C51 = C48-O6
 1.45 with sigma of 0.01
 C48-C49 = C49-C50 = C50-C51
 1.52 with sigma of 0.01
 O6-C49 = O6-C50 = C51-C48
 2.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C10 \\sim C11: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C21) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C33) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Riding coordinates:
 O1W(H1Wa,H1Wb)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C8(H8a,H8b),
 C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b),
 C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), C20(H20a,H20b), C51(H51a,H51b),
  C48(H48a,H48b), C50(H50a,H50b), C49(H49a,H49b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C14(H14), C15(H15), C19(H19), C21(H21), C22(H22), C23(H23),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
4.d Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.83753(2) 0.32398(2) 0.70580(2) 0.04884(11) Uani 1 1 d . . . . .
Cl1 Cl 0.80806(13) 0.45047(13) 0.56551(10) 0.0679(4) Uani 1 1 d . . . . .
B1 B 0.3167(5) 0.8181(5) 0.7243(4) 0.0519(15) Uani 1 1 d . . . . .
C1 C 1.0803(7) 0.3652(8) 0.7430(8) 0.116(3) Uani 1 1 d . U . . .
H1A H 1.1147 0.3004 0.7213 0.140 Uiso 1 1 calc R . . . .
H1B H 1.0606 0.3468 0.8042 0.140 Uiso 1 1 calc R . . . .
C2 C 1.1540(10) 0.4484(11) 0.7196(10) 0.162(5) Uani 1 1 d . U . . .
H2A H 1.1771 0.4602 0.7699 0.194 Uiso 1 1 calc R . . . .
H2B H 1.2184 0.4253 0.6810 0.194 Uiso 1 1 calc R . . . .
C3 C 1.0968(11) 0.5467(11) 0.6794(9) 0.157(5) Uani 1 1 d . U . . .
H3 H 1.1189 0.6150 0.6676 0.188 Uiso 1 1 calc R . . . .
C4 C 1.0024(8) 0.5204(7) 0.6615(8) 0.119(4) Uani 1 1 d . . . . .
H4A H 1.0082 0.5246 0.6008 0.143 Uiso 1 1 calc R . . . .
H4B H 0.9400 0.5704 0.6802 0.143 Uiso 1 1 calc R . . . .
C5 C 1.0449(6) 0.1388(6) 0.6331(5) 0.0762(19) Uani 1 1 d . . . . .
H5A H 0.9933 0.0868 0.6538 0.091 Uiso 1 1 calc R . . . .
H5B H 1.0899 0.1344 0.6758 0.091 Uiso 1 1 calc R . . . .
C6 C 1.1123(6) 0.1185(7) 0.5526(5) 0.092(2) Uani 1 1 d . . . . .
H6A H 1.1822 0.0774 0.5623 0.110 Uiso 1 1 calc R . . . .
H6B H 1.0760 0.0784 0.5245 0.110 Uiso 1 1 calc R . . . .
C7 C 1.1272(8) 0.2234(7) 0.5019(6) 0.110(3) Uani 1 1 d . . . . .
H7 H 1.1835 0.2402 0.4571 0.132 Uiso 1 1 calc R . . . .
C8 C 1.0404(9) 0.2943(8) 0.5336(7) 0.127(4) Uani 1 1 d . U . . .
H8A H 0.9880 0.3142 0.4948 0.153 Uiso 1 1 calc R . . . .
H8B H 1.0665 0.3595 0.5388 0.153 Uiso 1 1 calc R . . . .
C9 C 0.7345(7) 0.0934(6) 0.7176(5) 0.089(2) Uani 1 1 d . . . . .
H9A H 0.6765 0.1189 0.7602 0.107 Uiso 1 1 calc R . . . .
H9B H 0.7909 0.0474 0.7460 0.107 Uiso 1 1 calc R . . . .
C10 C 0.6916(9) 0.0335(8) 0.6652(7) 0.125(3) Uani 1 1 d . U . . .
H10A H 0.7343 -0.0370 0.6641 0.150 Uiso 1 1 calc R . . . .
H10B H 0.6163 0.0234 0.6884 0.150 Uiso 1 1 calc R . . . .
C11 C 0.6993(9) 0.0967(9) 0.5809(7) 0.118(3) Uani 1 1 d . U . . .
H11A H 0.7240 0.0508 0.5386 0.142 Uiso 1 1 calc R . . . .
H11B H 0.6291 0.1371 0.5715 0.142 Uiso 1 1 calc R . . . .
C12 C 0.7775(7) 0.1681(7) 0.5771(5) 0.091(2) Uani 1 1 d . . . . .
H12A H 0.8495 0.1380 0.5522 0.109 Uiso 1 1 calc R . . . .
H12B H 0.7577 0.2376 0.5424 0.109 Uiso 1 1 calc R . . . .
C13 C 0.5815(6) 0.3258(8) 0.8235(5) 0.097(3) Uani 1 1 d . . . . .
H13A H 0.5966 0.3777 0.8541 0.116 Uiso 1 1 calc R . . . .
H13B H 0.5993 0.2536 0.8549 0.116 Uiso 1 1 calc R . . . .
C14 C 0.4687(7) 0.3444(11) 0.8132(7) 0.139(4) Uani 1 1 d . . . . .
H14 H 0.4098 0.3250 0.8547 0.167 Uiso 1 1 calc R . . . .
C15 C 0.4632(6) 0.3962(9) 0.7308(7) 0.112(3) Uani 1 1 d . . . . .
H15 H 0.4049 0.4423 0.7106 0.134 Uiso 1 1 calc R . . . .
C16 C 0.5680(6) 0.3631(8) 0.6826(5) 0.092(2) Uani 1 1 d . . . . .
H16A H 0.5649 0.3004 0.6587 0.110 Uiso 1 1 calc R . . . .
H16B H 0.5898 0.4210 0.6367 0.110 Uiso 1 1 calc R . . . .
C17 C 0.7920(7) 0.5004(6) 0.8438(5) 0.088(2) Uani 1 1 d . . . . .
H17A H 0.8697 0.4856 0.8456 0.106 Uiso 1 1 calc R . . . .
H17B H 0.7542 0.4535 0.8911 0.106 Uiso 1 1 calc R . . . .
C18 C 0.7521(10) 0.6138(8) 0.8478(7) 0.130(4) Uani 1 1 d . . . . .
H18A H 0.6951 0.6191 0.8967 0.156 Uiso 1 1 calc R . . . .
H18B H 0.8111 0.6508 0.8530 0.156 Uiso 1 1 calc R . . . .
C19 C 0.7111(10) 0.6608(7) 0.7730(7) 0.126(4) Uani 1 1 d . . . . .
H19 H 0.6953 0.7341 0.7517 0.151 Uiso 1 1 calc R . . . .
C20 C 0.6987(7) 0.5739(6) 0.7370(6) 0.094(3) Uani 1 1 d . . . . .
H20A H 0.7150 0.5921 0.6755 0.113 Uiso 1 1 calc R . . . .
H20B H 0.6241 0.5575 0.7531 0.113 Uiso 1 1 calc R . . . .
C21 C 0.4317(8) 0.6394(8) 0.9574(5) 0.098(2) Uani 1 1 d . U . . .
H21 H 0.4567 0.5994 1.0061 0.118 Uiso 1 1 calc R . . . .
C22 C 0.3733(8) 0.5970(7) 0.9174(5) 0.099(3) Uani 1 1 d . U . . .
H22 H 0.3563 0.5272 0.9383 0.119 Uiso 1 1 calc R . . . .
C23 C 0.3375(7) 0.6544(5) 0.8454(4) 0.078(2) Uani 1 1 d . . . . .
H23 H 0.2969 0.6221 0.8181 0.094 Uiso 1 1 calc R . . . .
C24 C 0.3593(5) 0.7587(5) 0.8113(4) 0.0612(15) Uani 1 1 d . . . . .
C25 C 0.4184(6) 0.8002(6) 0.8545(4) 0.0758(19) Uani 1 1 d . . . . .
H25 H 0.4352 0.8704 0.8349 0.091 Uiso 1 1 calc R . . . .
C26 C 0.4549(7) 0.7397(8) 0.9282(5) 0.102(3) Uani 1 1 d . . . . .
H26 H 0.4957 0.7700 0.9568 0.122 Uiso 1 1 calc R . . . .
C27 C 0.5095(7) 0.6294(5) 0.5366(4) 0.077(2) Uani 1 1 d . . . . .
H27 H 0.5511 0.5911 0.4961 0.092 Uiso 1 1 calc R . . . .
C28 C 0.4005(7) 0.6265(5) 0.5579(5) 0.078(2) Uani 1 1 d . . . . .
H28 H 0.3668 0.5845 0.5331 0.094 Uiso 1 1 calc R . . . .
C29 C 0.3407(5) 0.6851(5) 0.6157(4) 0.0647(16) Uani 1 1 d . . . . .
H29 H 0.2660 0.6817 0.6299 0.078 Uiso 1 1 calc R . . . .
C30 C 0.3857(4) 0.7493(4) 0.6540(3) 0.0501(12) Uani 1 1 d . . . . .
C31 C 0.4965(5) 0.7470(5) 0.6322(4) 0.0599(14) Uani 1 1 d . . . . .
H31 H 0.5315 0.7871 0.6576 0.072 Uiso 1 1 calc R . . . .
C32 C 0.5570(5) 0.6888(5) 0.5751(4) 0.0694(18) Uani 1 1 d . . . . .
H32 H 0.6322 0.6896 0.5622 0.083 Uiso 1 1 calc R . . . .
C33 C -0.0378(3) 0.8406(4) 0.7440(4) 0.101(3) Uani 1 1 d . U . . .
H33 H -0.1132 0.8467 0.7479 0.121 Uiso 1 1 calc R . . . .
C34 C 0.0268(4) 0.8588(4) 0.6666(3) 0.088(2) Uani 1 1 d G . . . .
H34 H -0.0044 0.8773 0.6175 0.105 Uiso 1 1 calc R . . . .
C35 C 0.1371(3) 0.8498(4) 0.6609(2) 0.0729(18) Uani 1 1 d G . . . .
H35 H 0.1813 0.8623 0.6080 0.088 Uiso 1 1 calc R . . . .
C36 C 0.1828(3) 0.8227(3) 0.7328(3) 0.0591(14) Uani 1 1 d G . . . .
C37 C 0.1181(4) 0.8045(4) 0.8102(2) 0.088(2) Uani 1 1 d G . . . .
H37 H 0.1493 0.7860 0.8593 0.105 Uiso 1 1 calc R . . . .
C38 C 0.0078(4) 0.8134(5) 0.8159(3) 0.123(4) Uani 1 1 d G . . . .
H38 H -0.0364 0.8010 0.8688 0.148 Uiso 1 1 calc R . . . .
C39 C 0.3581(7) 1.1612(6) 0.6544(6) 0.089(2) Uani 1 1 d . . . . .
H39 H 0.3651 1.2345 0.6401 0.107 Uiso 1 1 calc R . . . .
C40 C 0.3996(6) 1.0965(6) 0.5980(5) 0.078(2) Uani 1 1 d . . . . .
H40 H 0.4351 1.1242 0.5442 0.094 Uiso 1 1 calc R . . . .
C41 C 0.3892(5) 0.9900(5) 0.6207(4) 0.0652(16) Uani 1 1 d . . . . .
H41 H 0.4190 0.9457 0.5811 0.078 Uiso 1 1 calc R . . . .
C42 C 0.3373(5) 0.9435(4) 0.6986(4) 0.0528(13) Uani 1 1 d . . . . .
C43 C 0.2949(6) 1.0131(5) 0.7532(5) 0.0705(17) Uani 1 1 d . . . . .
H43 H 0.2572 0.9870 0.8066 0.085 Uiso 1 1 calc R . . . .
C44 C 0.3065(7) 1.1208(6) 0.7311(6) 0.086(2) Uani 1 1 d . . . . .
H44 H 0.2780 1.1662 0.7701 0.103 Uiso 1 1 calc R . . . .
C45 C 0.9155(8) 0.1320(7) 0.9371(5) 0.099(3) Uani 1 1 d . . . . .
H45 H 0.9349 0.0918 0.9877 0.118 Uiso 1 1 calc R . . . .
C46 C 0.8361(7) 0.2144(6) 0.9275(4) 0.089(2) Uani 1 1 d . . . . .
H46 H 0.7893 0.2425 0.9716 0.107 Uiso 1 1 calc R . . . .
C47 C 0.9606(7) 0.1199(6) 0.8590(5) 0.093(2) Uani 1 1 d . . . . .
H47 H 1.0198 0.0689 0.8452 0.112 Uiso 1 1 calc R . . . .
N1 N 0.8339(4) 0.2496(4) 0.8471(3) 0.0634(13) Uani 1 1 d . . . . .
N2 N 0.9101(4) 0.1900(4) 0.8035(3) 0.0657(13) Uani 1 1 d . . . . .
O1 O 0.9887(3) 0.4106(3) 0.7061(3) 0.0717(12) Uani 1 1 d . . . . .
O2 O 0.7710(3) 0.4840(3) 0.7668(3) 0.0614(10) Uani 1 1 d . . . . .
O3 O 0.6427(3) 0.3377(4) 0.7412(3) 0.0615(10) Uani 1 1 d . . . . .
O4 O 0.7775(3) 0.1805(3) 0.6612(3) 0.0646(11) Uani 1 1 d . . . . .
O5 O 0.9898(3) 0.2444(3) 0.6136(3) 0.0664(11) Uani 1 1 d . . . . .
O1W O 0.9627(16) 0.4482(14) 0.0253(13) 0.347(10) Uiso 1 1 d . . . . .
H1WA H 0.9866 0.4191 0.0788 0.521 Uiso 1 1 d R . . . .
H1WB H 0.9792 0.3940 -0.0097 0.521 Uiso 1 1 d R . . . .
O6 O 0.703(2) 0.885(2) -0.0843(10) 0.395(12) Uiso 1 1 d D . . . .
C51 C 0.657(2) 0.9794(16) -0.0473(16) 0.292(12) Uiso 1 1 d D . . . .
H51A H 0.5781 0.9884 -0.0379 0.351 Uiso 1 1 calc R . . . .
H51B H 0.6827 1.0443 -0.0827 0.351 Uiso 1 1 calc R . . . .
C48 C 0.7498(16) 0.8098(15) -0.0185(16) 0.266(11) Uiso 1 1 d D . . . .
H48A H 0.8254 0.8185 -0.0208 0.320 Uiso 1 1 calc R . . . .
H48B H 0.7457 0.7359 -0.0227 0.320 Uiso 1 1 calc R . . . .
C50 C 0.700(2) 0.953(2) 0.0343(15) 0.347(16) Uiso 1 1 d D . . . .
H50A H 0.7767 0.9610 0.0261 0.416 Uiso 1 1 calc R . . . .
H50B H 0.6587 0.9963 0.0750 0.416 Uiso 1 1 calc R . . . .
C49 C 0.681(2) 0.838(2) 0.0596(11) 0.41(2) Uiso 1 1 d D . . . .
H49A H 0.7101 0.8022 0.1107 0.488 Uiso 1 1 calc R . . . .
H49B H 0.6057 0.8283 0.0647 0.488 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 Cl1 2.6194(18) . ?
Dy1 N1 2.347(5) . ?
Dy1 N2 2.333(5) . ?
Dy1 O1 2.406(4) . ?
Dy1 O2 2.464(4) . ?
Dy1 O3 2.445(4) . ?
Dy1 O4 2.435(4) . ?
Dy1 O5 2.467(4) . ?
B1 C24 1.644(8) . ?
B1 C30 1.652(8) . ?
B1 C36 1.693(7) . ?
B1 C42 1.654(8) . ?
C1 C2 1.499(13) . ?
C1 O1 1.420(9) . ?
C2 C3 1.467(17) . ?
C3 C4 1.415(15) . ?
C4 O1 1.490(9) . ?
C5 C6 1.495(10) . ?
C5 O5 1.443(8) . ?
C6 C7 1.470(12) . ?
C7 C8 1.418(12) . ?
C8 O5 1.437(10) . ?
C9 C10 1.515(12) . ?
C9 O4 1.427(8) . ?
C10 C11 1.466(14) . ?
C11 C12 1.464(12) . ?
C12 O4 1.444(8) . ?
C13 C14 1.470(12) . ?
C13 O3 1.433(8) . ?
C14 C15 1.407(14) . ?
C15 C16 1.474(11) . ?
C16 O3 1.453(8) . ?
C17 C18 1.493(11) . ?
C17 O2 1.426(8) . ?
C18 C19 1.428(13) . ?
C19 C20 1.432(11) . ?
C20 O2 1.435(8) . ?
C21 C22 1.342(13) . ?
C21 C26 1.358(13) . ?
C22 C23 1.392(10) . ?
C23 C24 1.411(9) . ?
C24 C25 1.379(9) . ?
C25 C26 1.432(10) . ?
C27 C28 1.382(11) . ?
C27 C32 1.378(10) . ?
C28 C29 1.387(9) . ?
C29 C30 1.404(8) . ?
C30 C31 1.397(8) . ?
C31 C32 1.378(9) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C39 C40 1.365(12) . ?
C39 C44 1.363(12) . ?
C40 C41 1.382(9) . ?
C41 C42 1.403(9) . ?
C42 C43 1.390(9) . ?
C43 C44 1.401(10) . ?
C45 C46 1.361(11) . ?
C45 C47 1.346(11) . ?
C46 N1 1.326(8) . ?
C47 N2 1.341(8) . ?
N1 N2 1.341(7) . ?
O1W O1W 1.76(3) 2_765 ?
O6 C51 1.471(9) . ?
O6 C48 1.466(9) . ?
C51 C50 1.517(10) . ?
C48 C49 1.501(10) . ?
C50 C49 1.509(10) . ?

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
N1 Dy1 Cl1 164.02(14) . . ?
N1 Dy1 O1 90.47(18) . . ?
N1 Dy1 O2 80.55(17) . . ?
N1 Dy1 O3 84.57(16) . . ?
N1 Dy1 O4 98.87(17) . . ?
N1 Dy1 O5 113.35(17) . . ?
N2 Dy1 Cl1 162.03(14) . . ?
N2 Dy1 N1 33.29(18) . . ?
N2 Dy1 O1 85.24(18) . . ?
N2 Dy1 O2 109.98(17) . . ?
N2 Dy1 O3 108.22(17) . . ?
N2 Dy1 O4 84.74(18) . . ?
N2 Dy1 O5 80.39(17) . . ?
O1 Dy1 Cl1 88.76(12) . . ?
O1 Dy1 O2 71.96(15) . . ?
O1 Dy1 O3 143.33(15) . . ?
O1 Dy1 O4 145.43(16) . . ?
O1 Dy1 O5 73.17(16) . . ?
O2 Dy1 Cl1 84.04(11) . . ?
O2 Dy1 O5 142.43(15) . . ?
O3 Dy1 Cl1 86.54(11) . . ?
O3 Dy1 O2 71.38(14) . . ?
O3 Dy1 O5 141.47(15) . . ?
O4 Dy1 Cl1 90.73(12) . . ?
O4 Dy1 O2 142.30(15) . . ?
O4 Dy1 O3 71.04(14) . . ?
O4 Dy1 O5 72.57(15) . . ?
O5 Dy1 Cl1 81.66(11) . . ?
C24 B1 C30 104.3(4) . . ?
C24 B1 C36 111.9(5) . . ?
C24 B1 C42 112.4(5) . . ?
C30 B1 C36 113.2(5) . . ?
C30 B1 C42 111.0(5) . . ?
C42 B1 C36 104.2(4) . . ?
O1 C1 C2 105.4(9) . . ?
C3 C2 C1 108.5(10) . . ?
C4 C3 C2 107.1(10) . . ?
C3 C4 O1 108.0(10) . . ?
O5 C5 C6 104.8(6) . . ?
C7 C6 C5 105.8(7) . . ?
C8 C7 C6 105.9(7) . . ?
C7 C8 O5 109.4(8) . . ?
O4 C9 C10 105.9(7) . . ?
C11 C10 C9 107.1(8) . . ?
C12 C11 C10 104.8(8) . . ?
O4 C12 C11 107.4(7) . . ?
O3 C13 C14 106.1(7) . . ?
C15 C14 C13 107.9(8) . . ?
C14 C15 C16 104.9(8) . . ?
O3 C16 C15 105.8(7) . . ?
O2 C17 C18 105.9(7) . . ?
C19 C18 C17 107.9(8) . . ?
C18 C19 C20 105.3(8) . . ?
C19 C20 O2 108.1(7) . . ?
C22 C21 C26 119.8(8) . . ?
C21 C22 C23 120.7(9) . . ?
C22 C23 C24 122.5(8) . . ?
C23 C24 B1 118.6(6) . . ?
C25 C24 B1 126.0(6) . . ?
C25 C24 C23 115.3(6) . . ?
C24 C25 C26 121.3(8) . . ?
C21 C26 C25 120.4(8) . . ?
C32 C27 C28 119.0(6) . . ?
C27 C28 C29 119.7(7) . . ?
C28 C29 C30 122.9(7) . . ?
C29 C30 B1 123.9(5) . . ?
C31 C30 B1 121.0(5) . . ?
C31 C30 C29 115.0(6) . . ?
C32 C31 C30 122.7(6) . . ?
C27 C32 C31 120.6(6) . . ?
C34 C33 C38 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 B1 119.0(3) . . ?
C37 C36 B1 121.0(3) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C44 C39 C40 120.1(7) . . ?
C39 C40 C41 118.8(7) . . ?
C40 C41 C42 123.9(7) . . ?
C41 C42 B1 124.5(5) . . ?
C43 C42 B1 120.3(6) . . ?
C43 C42 C41 115.0(6) . . ?
C42 C43 C44 121.4(7) . . ?
C39 C44 C43 120.8(7) . . ?
C47 C45 C46 104.7(7) . . ?
N1 C46 C45 109.7(7) . . ?
N2 C47 C45 110.5(7) . . ?
C46 N1 Dy1 175.1(6) . . ?
C46 N1 N2 108.4(5) . . ?
N2 N1 Dy1 72.7(3) . . ?
C47 N2 Dy1 173.5(6) . . ?
C47 N2 N1 106.6(6) . . ?
N1 N2 Dy1 74.0(3) . . ?
C1 O1 Dy1 126.6(5) . . ?
C1 O1 C4 109.5(6) . . ?
C4 O1 Dy1 123.8(5) . . ?
C17 O2 Dy1 125.2(4) . . ?
C17 O2 C20 106.7(5) . . ?
C20 O2 Dy1 127.9(4) . . ?
C13 O3 Dy1 126.0(4) . . ?
C13 O3 C16 107.8(5) . . ?
C16 O3 Dy1 126.2(4) . . ?
C9 O4 Dy1 123.4(4) . . ?
C9 O4 C12 109.0(5) . . ?
C12 O4 Dy1 127.6(4) . . ?
C5 O5 Dy1 124.8(4) . . ?
C8 O5 Dy1 126.8(5) . . ?
C8 O5 C5 108.4(6) . . ?
C48 O6 C51 105.2(8) . . ?
O6 C51 C50 101.7(8) . . ?
O6 C48 C49 103.0(8) . . ?
C49 C50 C51 99.2(15) . . ?
C48 C49 C50 92.6(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
