# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1886033'
loop_
_audit_author_name
_audit_author_address
'Ning Ge'
;Frontier Institute of Science and Technology, Xi'an Jiaotong University,
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H51 Cl2 Dy O4'
_chemical_formula_sum            'C45 H51 Cl2 Dy O4'
_chemical_formula_weight         889.26
_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'
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'
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                   42.722(18)
_cell_length_b                   8.732(4)
_cell_length_c                   21.661(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.395(9)
_cell_angle_gamma                90
_cell_volume                     8057(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.566
_cell_measurement_theta_min      2.179
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35943
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.803
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                7358
_reflns_number_total             9308
_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         1.243
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9308
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.115
_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)+(0.0312P)²+30.0926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0843
_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
 O00G-C01F
 1.42 with sigma of 0.01
 O00G-C01D
 1.42 with sigma of 0.01
3. Rigid bond restraints
 O00G, C01D, C016, C01F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O005, C01A, C4, C01G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O00G \\sim C01F \\sim C01D \\sim C016: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
O00G \\sim C01F \\sim C0AA \\sim C016 \\sim C01D: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
O005 \\sim C01A \\sim C4 \\sim C01G: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(O2)=1-FVAR(1)
 Sof(O00G)=Sof(C016)=Sof(H01H)=Sof(H01I)=Sof(C01D)=Sof(H01M)=Sof(H01N)=
 Sof(C01F)=Sof(H01O)=Sof(H01P)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00P(H00P)
6.b Secondary CH2 refined with riding coordinates:
 C00K(H00D,H00E), C00O(H00F,H00G), C00W(H00K,H00M), C010(H01A,H01B), C012(H01C,
 H01D), C016(H01H,H01I), C01A(H01J,H01K), C01D(H01M,H01N), C01F(H01O,H01P),
 C01G(H01Q,H01R), C4(H4A,H4B), C0AA(H0AA,H0AB), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C6(H6A,H6B)
6.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C014(H014), C015(H015),
 C017(H017), C018(H018), C019(H019), C01B(H01L)
6.d Idealised Me refined as rotating group:
 C013(H01E,H01F,H01G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy01 Dy 0.37056(2) 0.62605(2) 0.49309(2) 0.01958(5) Uani 1 1 d . . . . .
Cl02 Cl 0.40948(2) 0.39602(11) 0.48969(5) 0.0318(2) Uani 1 1 d . . . . .
Cl03 Cl 0.33307(2) 0.86119(12) 0.46938(5) 0.0338(2) Uani 1 1 d . . . . .
O004 O 0.37281(5) 0.6543(3) 0.58908(11) 0.0190(5) Uani 1 1 d . . . . .
O005 O 0.32856(6) 0.4497(3) 0.47513(15) 0.0352(7) Uani 1 1 d . U . . .
O006 O 0.41295(6) 0.7959(3) 0.48675(15) 0.0346(7) Uani 1 1 d . . . . .
C007 C 0.37838(8) 0.7015(4) 0.64802(16) 0.0176(7) Uani 1 1 d . . . . .
C008 C 0.40596(8) 0.6536(4) 0.68450(16) 0.0185(7) Uani 1 1 d . . . . .
C009 C 0.35703(8) 0.8008(4) 0.67458(18) 0.0226(8) Uani 1 1 d . . . . .
C00A C 0.45638(8) 0.3948(5) 0.74667(18) 0.0263(8) Uani 1 1 d . . . . .
H00A H 0.4663 0.4839 0.7614 0.032 Uiso 1 1 calc R . . . .
C00B C 0.36311(9) 0.8488(5) 0.73574(19) 0.0317(9) Uani 1 1 d . . . . .
H00B H 0.3490 0.9148 0.7527 0.038 Uiso 1 1 calc R . . . .
C00C C 0.42928(8) 0.5466(4) 0.65615(17) 0.0194(7) Uani 1 1 d . . . . .
H00C H 0.4191 0.5141 0.6162 0.023 Uiso 1 1 calc R . . . .
C00D C 0.43595(8) 0.4000(4) 0.69320(19) 0.0251(8) Uani 1 1 d . . . . .
C00E C 0.29776(9) 0.7628(4) 0.6520(2) 0.0275(9) Uani 1 1 d . . . . .
C00F C 0.46039(8) 0.6207(5) 0.64170(17) 0.0278(8) Uani 1 1 d . . . . .
O00G O 0.36454(16) 0.5974(10) 0.3799(4) 0.0290(18) Uani 0.502(7) 1 d D U P A 1
C00H C 0.46211(9) 0.2570(5) 0.7783(2) 0.0345(10) Uani 1 1 d . . . . .
H00H H 0.4754 0.2551 0.8143 0.041 Uiso 1 1 calc R . . . .
C00I C 0.41048(9) 0.7045(5) 0.74545(18) 0.0264(8) Uani 1 1 d . . . . .
H00I H 0.4283 0.6721 0.7692 0.032 Uiso 1 1 calc R . . . .
C00J C 0.34451(10) 1.1229(5) 0.6201(2) 0.0362(9) Uani 1 1 d . . . . .
H00J H 0.3629 1.0819 0.6066 0.043 Uiso 1 1 calc R . . . .
C00K C 0.33004(11) 0.2908(5) 0.4545(2) 0.0418(11) Uani 1 1 d . . . . .
H00D H 0.3436 0.2817 0.4208 0.050 Uiso 1 1 calc R . . . .
H00E H 0.3381 0.2253 0.4882 0.050 Uiso 1 1 calc R . . . .
C00L C 0.27371(9) 0.7431(5) 0.6050(2) 0.0383(11) Uani 1 1 d . . . . .
H00L H 0.2761 0.7821 0.5657 0.046 Uiso 1 1 calc R . . . .
C00M C 0.32199(9) 1.0256(4) 0.64000(18) 0.0262(8) Uani 1 1 d . . . . .
C00N C 0.38962(10) 0.8011(5) 0.77237(19) 0.0349(10) Uani 1 1 d . . . . .
C00O C 0.44760(11) 1.0019(6) 0.5149(2) 0.0460(12) Uani 1 1 d . . . . .
H00F H 0.4475 1.1081 0.5018 0.055 Uiso 1 1 calc R . . . .
H00G H 0.4594 0.9935 0.5549 0.055 Uiso 1 1 calc R . . . .
C00P C 0.32702(8) 0.8514(4) 0.63691(18) 0.0233(8) Uani 1 1 d . . . . .
H00P H 0.3302 0.8281 0.5936 0.028 Uiso 1 1 calc R . . . .
C00Q C 0.24235(11) 0.6080(6) 0.6742(3) 0.0574(16) Uani 1 1 d . . . . .
H00Q H 0.2240 0.5567 0.6817 0.069 Uiso 1 1 calc R . . . .
C00R C 0.34047(12) 1.2813(5) 0.6197(2) 0.0402(11) Uani 1 1 d . . . . .
H00R H 0.3561 1.3448 0.6063 0.048 Uiso 1 1 calc R . . . .
C00S C 0.47966(11) 0.5378(7) 0.6039(2) 0.0501(14) Uani 1 1 d . . . . .
H00S H 0.4730 0.4432 0.5882 0.060 Uiso 1 1 calc R . . . .
C00T C 0.29339(10) 0.7034(6) 0.7095(2) 0.0425(11) Uani 1 1 d . . . . .
H00T H 0.3091 0.7148 0.7412 0.051 Uiso 1 1 calc R . . . .
C00U C 0.44807(13) 0.1239(6) 0.7562(3) 0.0599(16) Uani 1 1 d . . . . .
H00U H 0.4517 0.0323 0.7775 0.072 Uiso 1 1 calc R . . . .
C00V C 0.24628(11) 0.6659(5) 0.6163(3) 0.0516(15) Uani 1 1 d . . . . .
H00V H 0.2305 0.6535 0.5846 0.062 Uiso 1 1 calc R . . . .
C00W C 0.41465(11) 0.9431(5) 0.5180(3) 0.0524(15) Uani 1 1 d . . . . .
H00K H 0.4098 0.9316 0.5608 0.063 Uiso 1 1 calc R . . . .
H00M H 0.3997 1.0141 0.4977 0.063 Uiso 1 1 calc R . . . .
C00X C 0.42246(13) 0.2637(5) 0.6715(3) 0.0565(16) Uani 1 1 d . . . . .
H00X H 0.4090 0.2644 0.6356 0.068 Uiso 1 1 calc R . . . .
C00Y C 0.47076(11) 0.7591(6) 0.6643(2) 0.0468(13) Uani 1 1 d . . . . .
H00Y H 0.4584 0.8165 0.6893 0.056 Uiso 1 1 calc R . . . .
C00Z C 0.29491(11) 1.0901(5) 0.6602(3) 0.0604(18) Uani 1 1 d . . . . .
H00Z H 0.2794 1.0276 0.6744 0.073 Uiso 1 1 calc R . . . .
C010 C 0.44346(12) 0.7623(7) 0.4645(3) 0.0615(17) Uani 1 1 d . . . . .
H01A H 0.4540 0.6836 0.4899 0.074 Uiso 1 1 calc R . . . .
H01B H 0.4410 0.7259 0.4221 0.074 Uiso 1 1 calc R . . . .
C011 C 0.31335(13) 1.3430(5) 0.6390(3) 0.0533(15) Uani 1 1 d . . . . .
H011 H 0.3103 1.4485 0.6383 0.064 Uiso 1 1 calc R . . . .
C012 C 0.46143(13) 0.9006(6) 0.4679(4) 0.0691(19) Uani 1 1 d . . . . .
H01C H 0.4604 0.9507 0.4278 0.083 Uiso 1 1 calc R . . . .
H01D H 0.4832 0.8785 0.4804 0.083 Uiso 1 1 calc R . . . .
C013 C 0.39563(12) 0.8553(8) 0.8389(2) 0.066(2) Uani 1 1 d . . . . .
H01E H 0.4108 0.9366 0.8407 0.100 Uiso 1 1 calc GR . . . .
H01F H 0.4035 0.7717 0.8643 0.100 Uiso 1 1 calc GR . . . .
H01G H 0.3764 0.8920 0.8537 0.100 Uiso 1 1 calc GR . . . .
C014 C 0.42853(15) 0.1272(6) 0.7022(3) 0.081(2) Uani 1 1 d . . . . .
H014 H 0.4195 0.0370 0.6865 0.098 Uiso 1 1 calc R . . . .
C015 C 0.26587(12) 0.6262(7) 0.7213(3) 0.0564(14) Uani 1 1 d . . . . .
H015 H 0.2633 0.5872 0.7605 0.068 Uiso 1 1 calc R . . . .
C016 C 0.3390(3) 0.720(2) 0.2968(10) 0.039(3) Uani 0.502(7) 1 d . U P A 1
H01H H 0.3379 0.8240 0.3126 0.047 Uiso 0.502(7) 1 calc R . P A 1
H01I H 0.3235 0.7083 0.2620 0.047 Uiso 0.502(7) 1 calc R . P A 1
C017 C 0.51900(13) 0.7303(12) 0.6126(4) 0.095(3) Uani 1 1 d . . . . .
H017 H 0.5386 0.7661 0.6034 0.113 Uiso 1 1 calc R . . . .
C018 C 0.50809(13) 0.5949(10) 0.5900(3) 0.083(3) Uani 1 1 d . . . . .
H018 H 0.5202 0.5387 0.5643 0.099 Uiso 1 1 calc R . . . .
C019 C 0.29099(13) 1.2481(6) 0.6594(4) 0.079(2) Uani 1 1 d . . . . .
H019 H 0.2727 1.2900 0.6730 0.095 Uiso 1 1 calc R . . . .
C01A C 0.29573(12) 0.4871(7) 0.4782(4) 0.083(2) Uani 1 1 d . U . . .
H01J H 0.2909 0.4994 0.5209 0.100 Uiso 1 1 calc R . . . .
H01K H 0.2908 0.5819 0.4563 0.100 Uiso 1 1 calc R . . . .
C01B C 0.50050(15) 0.8147(9) 0.6495(3) 0.085(3) Uani 1 1 d . . . . .
H01L H 0.5076 0.9091 0.6648 0.102 Uiso 1 1 calc R . . . .
C01D C 0.33427(18) 0.6048(11) 0.3463(4) 0.037(2) Uani 0.502(7) 1 d D U P A 1
H01M H 0.3183 0.6383 0.3728 0.045 Uiso 0.502(7) 1 calc R . P A 1
H01N H 0.3283 0.5062 0.3285 0.045 Uiso 0.502(7) 1 calc R . P A 1
C01F C 0.38867(18) 0.6461(10) 0.3416(4) 0.0329(19) Uani 0.502(7) 1 d D U P A 1
H01O H 0.4040 0.5654 0.3378 0.039 Uiso 0.502(7) 1 calc R . P A 1
H01P H 0.3993 0.7362 0.3589 0.039 Uiso 0.502(7) 1 calc R . P A 1
C01G C 0.29815(17) 0.2480(8) 0.4338(6) 0.148(4) Uani 1 1 d . U . . .
H01Q H 0.2962 0.2340 0.3893 0.178 Uiso 1 1 calc R . . . .
H01R H 0.2925 0.1529 0.4532 0.178 Uiso 1 1 calc R . . . .
C4 C 0.27860(18) 0.3674(10) 0.4509(7) 0.157(3) Uani 1 1 d . U . . .
H4A H 0.2663 0.4046 0.4144 0.189 Uiso 1 1 calc R . . . .
H4B H 0.2642 0.3286 0.4796 0.189 Uiso 1 1 calc R . . . .
C0AA C 0.3718(2) 0.6825(12) 0.2788(4) 0.041(2) Uani 0.502(7) 1 d . U P A 1
H0AA H 0.3812 0.7692 0.2593 0.049 Uiso 0.502(7) 1 calc R . P A 1
H0AB H 0.3716 0.5950 0.2512 0.049 Uiso 0.502(7) 1 calc R . P A 1
C1 C 0.3763(3) 0.5188(11) 0.3412(4) 0.043(3) Uani 0.498(7) 1 d . . P A 2
H1A H 0.3697 0.4232 0.3589 0.051 Uiso 0.498(7) 1 calc R . P A 2
H1B H 0.3974 0.5066 0.3287 0.051 Uiso 0.498(7) 1 calc R . P A 2
C2 C 0.3722(3) 0.7793(11) 0.3470(5) 0.050(3) Uani 0.498(7) 1 d . . P A 2
H2A H 0.3926 0.8081 0.3336 0.060 Uiso 0.498(7) 1 calc R . P A 2
H2B H 0.3638 0.8648 0.3691 0.060 Uiso 0.498(7) 1 calc R . P A 2
C3 C 0.3541(3) 0.5635(11) 0.2865(4) 0.044(3) Uani 0.498(7) 1 d . . P A 2
H3A H 0.3341 0.5120 0.2880 0.053 Uiso 0.498(7) 1 calc R . P A 2
H3B H 0.3629 0.5378 0.2479 0.053 Uiso 0.498(7) 1 calc R . P A 2
C6 C 0.3504(4) 0.736(2) 0.2927(9) 0.046(4) Uani 0.498(7) 1 d . . P A 2
H6A H 0.3560 0.7876 0.2556 0.055 Uiso 0.498(7) 1 calc R . P A 2
H6B H 0.3289 0.7617 0.3000 0.055 Uiso 0.498(7) 1 calc R . P A 2
O2 O 0.3749(2) 0.6443(9) 0.3862(4) 0.036(2) Uani 0.498(7) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy01 Cl02 2.6122(12) . ?
Dy01 Cl03 2.6303(12) . ?
Dy01 O004 2.088(3) . ?
Dy01 O005 2.374(3) . ?
Dy01 O006 2.353(3) . ?
Dy01 O00G 2.457(8) . ?
Dy01 O2 2.343(9) . ?
O004 C007 1.345(4) . ?
O005 C00K 1.461(5) . ?
O005 C01A 1.447(6) . ?
O006 C00W 1.452(6) . ?
O006 C010 1.454(6) . ?
C007 C008 1.430(5) . ?
C007 C009 1.412(5) . ?
C008 C00C 1.529(5) . ?
C008 C00I 1.392(5) . ?
C009 C00B 1.395(5) . ?
C009 C00P 1.531(5) . ?
C00A H00A 0.9300 . ?
C00A C00D 1.397(5) . ?
C00A C00H 1.397(5) . ?
C00B H00B 0.9300 . ?
C00B C00N 1.396(5) . ?
C00C H00C 0.9800 . ?
C00C C00D 1.526(5) . ?
C00C C00F 1.532(5) . ?
C00D C00X 1.388(6) . ?
C00E C00L 1.401(6) . ?
C00E C00P 1.527(5) . ?
C00E C00T 1.374(6) . ?
C00F C00S 1.405(6) . ?
C00F C00Y 1.365(7) . ?
O00G C01D 1.437(8) . ?
O00G C01F 1.437(8) . ?
C00H H00H 0.9300 . ?
C00H C00U 1.376(7) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.388(5) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.377(6) . ?
C00J C00R 1.394(6) . ?
C00K H00D 0.9700 . ?
C00K H00E 0.9700 . ?
C00K C01G 1.450(7) . ?
C00L H00L 0.9300 . ?
C00L C00V 1.390(7) . ?
C00M C00P 1.539(5) . ?
C00M C00Z 1.387(6) . ?
C00N C013 1.519(6) . ?
C00O H00F 0.9700 . ?
C00O H00G 0.9700 . ?
C00O C00W 1.505(6) . ?
C00O C012 1.503(8) . ?
C00P H00P 0.9800 . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.373(8) . ?
C00Q C015 1.385(8) . ?
C00R H00R 0.9300 . ?
C00R C011 1.373(7) . ?
C00S H00S 0.9300 . ?
C00S C018 1.368(8) . ?
C00T H00T 0.9300 . ?
C00T C015 1.396(7) . ?
C00U H00U 0.9300 . ?
C00U C014 1.386(8) . ?
C00V H00V 0.9300 . ?
C00W H00K 0.9700 . ?
C00W H00M 0.9700 . ?
C00X H00X 0.9300 . ?
C00X C014 1.379(7) . ?
C00Y H00Y 0.9300 . ?
C00Y C01B 1.420(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C019 1.389(7) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C012 1.430(7) . ?
C011 H011 0.9300 . ?
C011 C019 1.363(8) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C013 H01E 0.9600 . ?
C013 H01F 0.9600 . ?
C013 H01G 0.9600 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H01H 0.9700 . ?
C016 H01I 0.9700 . ?
C016 C01D 1.50(2) . ?
C016 C0AA 1.519(16) . ?
C017 H017 0.9300 . ?
C017 C018 1.349(12) . ?
C017 C01B 1.380(12) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01J 0.9700 . ?
C01A H01K 0.9700 . ?
C01A C4 1.383(9) . ?
C01B H01L 0.9300 . ?
C01D H01M 0.9700 . ?
C01D H01N 0.9700 . ?
C01F H01O 0.9700 . ?
C01F H01P 0.9700 . ?
C01F C0AA 1.524(12) . ?
C01G H01Q 0.9700 . ?
C01G H01R 0.9700 . ?
C01G C4 1.403(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C3 1.508(13) . ?
C1 O2 1.471(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C6 1.49(2) . ?
C2 O2 1.452(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C6 1.52(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl02 Dy01 Cl03 166.93(3) . . ?
O004 Dy01 Cl02 97.93(7) . . ?
O004 Dy01 Cl03 94.78(7) . . ?
O004 Dy01 O005 102.49(10) . . ?
O004 Dy01 O006 90.39(10) . . ?
O004 Dy01 O00G 176.53(18) . . ?
O004 Dy01 O2 167.1(2) . . ?
O005 Dy01 Cl02 88.35(8) . . ?
O005 Dy01 Cl03 91.90(8) . . ?
O005 Dy01 O00G 75.55(19) . . ?
O006 Dy01 Cl02 89.35(8) . . ?
O006 Dy01 Cl03 87.50(8) . . ?
O006 Dy01 O005 167.11(11) . . ?
O006 Dy01 O00G 91.61(18) . . ?
O00G Dy01 Cl02 84.9(2) . . ?
O00G Dy01 Cl03 82.5(2) . . ?
O2 Dy01 Cl02 85.7(2) . . ?
O2 Dy01 Cl03 81.2(2) . . ?
O2 Dy01 O005 89.9(2) . . ?
O2 Dy01 O006 77.3(2) . . ?
C007 O004 Dy01 166.4(2) . . ?
C00K O005 Dy01 128.1(3) . . ?
C01A O005 Dy01 124.7(3) . . ?
C01A O005 C00K 107.1(3) . . ?
C00W O006 Dy01 122.8(2) . . ?
C00W O006 C010 108.6(3) . . ?
C010 O006 Dy01 127.3(3) . . ?
O004 C007 C008 120.8(3) . . ?
O004 C007 C009 120.1(3) . . ?
C009 C007 C008 119.0(3) . . ?
C007 C008 C00C 119.5(3) . . ?
C00I C008 C007 118.6(3) . . ?
C00I C008 C00C 121.9(3) . . ?
C007 C009 C00P 120.0(3) . . ?
C00B C009 C007 119.5(3) . . ?
C00B C009 C00P 120.5(3) . . ?
C00D C00A H00A 119.7 . . ?
C00D C00A C00H 120.6(4) . . ?
C00H C00A H00A 119.7 . . ?
C009 C00B H00B 118.9 . . ?
C009 C00B C00N 122.3(4) . . ?
C00N C00B H00B 118.9 . . ?
C008 C00C H00C 105.9 . . ?
C008 C00C C00F 115.2(3) . . ?
C00D C00C C008 113.7(3) . . ?
C00D C00C H00C 105.9 . . ?
C00D C00C C00F 109.4(3) . . ?
C00F C00C H00C 105.9 . . ?
C00A C00D C00C 122.9(3) . . ?
C00X C00D C00A 118.0(4) . . ?
C00X C00D C00C 119.0(4) . . ?
C00L C00E C00P 118.2(4) . . ?
C00T C00E C00L 118.0(4) . . ?
C00T C00E C00P 123.8(4) . . ?
C00S C00F C00C 117.2(4) . . ?
C00Y C00F C00C 124.3(4) . . ?
C00Y C00F C00S 118.4(4) . . ?
C01D O00G Dy01 121.5(6) . . ?
C01D O00G C01F 110.5(7) . . ?
C01F O00G Dy01 121.4(5) . . ?
C00A C00H H00H 119.9 . . ?
C00U C00H C00A 120.1(4) . . ?
C00U C00H H00H 119.9 . . ?
C008 C00I H00I 118.5 . . ?
C00N C00I C008 123.1(3) . . ?
C00N C00I H00I 118.5 . . ?
C00M C00J H00J 119.2 . . ?
C00M C00J C00R 121.6(4) . . ?
C00R C00J H00J 119.2 . . ?
O005 C00K H00D 110.5 . . ?
O005 C00K H00E 110.5 . . ?
H00D C00K H00E 108.7 . . ?
C01G C00K O005 106.1(4) . . ?
C01G C00K H00D 110.5 . . ?
C01G C00K H00E 110.5 . . ?
C00E C00L H00L 119.6 . . ?
C00V C00L C00E 120.8(5) . . ?
C00V C00L H00L 119.6 . . ?
C00J C00M C00P 119.5(3) . . ?
C00J C00M C00Z 117.9(4) . . ?
C00Z C00M C00P 122.5(4) . . ?
C00B C00N C013 121.1(4) . . ?
C00I C00N C00B 117.5(4) . . ?
C00I C00N C013 121.4(4) . . ?
H00F C00O H00G 108.9 . . ?
C00W C00O H00F 110.9 . . ?
C00W C00O H00G 110.9 . . ?
C012 C00O H00F 110.9 . . ?
C012 C00O H00G 110.9 . . ?
C012 C00O C00W 104.3(4) . . ?
C009 C00P C00M 112.1(3) . . ?
C009 C00P H00P 106.1 . . ?
C00E C00P C009 113.9(3) . . ?
C00E C00P C00M 111.9(3) . . ?
C00E C00P H00P 106.1 . . ?
C00M C00P H00P 106.1 . . ?
C00V C00Q H00Q 120.1 . . ?
C00V C00Q C015 119.8(5) . . ?
C015 C00Q H00Q 120.1 . . ?
C00J C00R H00R 120.2 . . ?
C011 C00R C00J 119.7(5) . . ?
C011 C00R H00R 120.2 . . ?
C00F C00S H00S 119.6 . . ?
C018 C00S C00F 120.7(6) . . ?
C018 C00S H00S 119.6 . . ?
C00E C00T H00T 119.2 . . ?
C00E C00T C015 121.5(5) . . ?
C015 C00T H00T 119.2 . . ?
C00H C00U H00U 120.2 . . ?
C00H C00U C014 119.6(5) . . ?
C014 C00U H00U 120.2 . . ?
C00L C00V H00V 119.9 . . ?
C00Q C00V C00L 120.2(5) . . ?
C00Q C00V H00V 119.9 . . ?
O006 C00W C00O 107.1(4) . . ?
O006 C00W H00K 110.3 . . ?
O006 C00W H00M 110.3 . . ?
C00O C00W H00K 110.3 . . ?
C00O C00W H00M 110.3 . . ?
H00K C00W H00M 108.5 . . ?
C00D C00X H00X 119.3 . . ?
C014 C00X C00D 121.4(5) . . ?
C014 C00X H00X 119.3 . . ?
C00F C00Y H00Y 120.2 . . ?
C00F C00Y C01B 119.5(6) . . ?
C01B C00Y H00Y 120.2 . . ?
C00M C00Z H00Z 119.9 . . ?
C00M C00Z C019 120.1(5) . . ?
C019 C00Z H00Z 119.9 . . ?
O006 C010 H01A 110.2 . . ?
O006 C010 H01B 110.2 . . ?
H01A C010 H01B 108.5 . . ?
C012 C010 O006 107.7(5) . . ?
C012 C010 H01A 110.2 . . ?
C012 C010 H01B 110.2 . . ?
C00R C011 H011 120.4 . . ?
C019 C011 C00R 119.3(4) . . ?
C019 C011 H011 120.4 . . ?
C00O C012 H01C 110.3 . . ?
C00O C012 H01D 110.3 . . ?
C010 C012 C00O 107.1(4) . . ?
C010 C012 H01C 110.3 . . ?
C010 C012 H01D 110.3 . . ?
H01C C012 H01D 108.5 . . ?
C00N C013 H01E 109.5 . . ?
C00N C013 H01F 109.5 . . ?
C00N C013 H01G 109.5 . . ?
H01E C013 H01F 109.5 . . ?
H01E C013 H01G 109.5 . . ?
H01F C013 H01G 109.5 . . ?
C00U C014 H014 119.9 . . ?
C00X C014 C00U 120.2(5) . . ?
C00X C014 H014 119.9 . . ?
C00Q C015 C00T 119.6(5) . . ?
C00Q C015 H015 120.2 . . ?
C00T C015 H015 120.2 . . ?
H01H C016 H01I 109.2 . . ?
C01D C016 H01H 111.3 . . ?
C01D C016 H01I 111.3 . . ?
C01D C016 C0AA 102.4(12) . . ?
C0AA C016 H01H 111.3 . . ?
C0AA C016 H01I 111.3 . . ?
C018 C017 H017 120.6 . . ?
C018 C017 C01B 118.7(5) . . ?
C01B C017 H017 120.6 . . ?
C00S C018 H018 119.1 . . ?
C017 C018 C00S 121.8(7) . . ?
C017 C018 H018 119.1 . . ?
C00Z C019 H019 119.3 . . ?
C011 C019 C00Z 121.4(5) . . ?
C011 C019 H019 119.3 . . ?
O005 C01A H01J 110.3 . . ?
O005 C01A H01K 110.3 . . ?
H01J C01A H01K 108.6 . . ?
C4 C01A O005 107.0(6) . . ?
C4 C01A H01J 110.3 . . ?
C4 C01A H01K 110.3 . . ?
C00Y C01B H01L 119.6 . . ?
C017 C01B C00Y 120.7(7) . . ?
C017 C01B H01L 119.6 . . ?
O00G C01D C016 103.3(9) . . ?
O00G C01D H01M 111.1 . . ?
O00G C01D H01N 111.1 . . ?
C016 C01D H01M 111.1 . . ?
C016 C01D H01N 111.1 . . ?
H01M C01D H01N 109.1 . . ?
O00G C01F H01O 110.7 . . ?
O00G C01F H01P 110.7 . . ?
O00G C01F C0AA 105.4(7) . . ?
H01O C01F H01P 108.8 . . ?
C0AA C01F H01O 110.7 . . ?
C0AA C01F H01P 110.7 . . ?
C00K C01G H01Q 110.3 . . ?
C00K C01G H01R 110.3 . . ?
H01Q C01G H01R 108.6 . . ?
C4 C01G C00K 106.9(6) . . ?
C4 C01G H01Q 110.3 . . ?
C4 C01G H01R 110.3 . . ?
C01A C4 C01G 111.6(6) . . ?
C01A C4 H4A 109.3 . . ?
C01A C4 H4B 109.3 . . ?
C01G C4 H4A 109.3 . . ?
C01G C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C016 C0AA C01F 101.5(10) . . ?
C016 C0AA H0AA 111.5 . . ?
C016 C0AA H0AB 111.5 . . ?
C01F C0AA H0AA 111.5 . . ?
C01F C0AA H0AB 111.5 . . ?
H0AA C0AA H0AB 109.3 . . ?
H1A C1 H1B 108.7 . . ?
C3 C1 H1A 110.6 . . ?
C3 C1 H1B 110.6 . . ?
O2 C1 H1A 110.6 . . ?
O2 C1 H1B 110.6 . . ?
O2 C1 C3 105.9(7) . . ?
H2A C2 H2B 108.7 . . ?
C6 C2 H2A 110.6 . . ?
C6 C2 H2B 110.6 . . ?
O2 C2 H2A 110.6 . . ?
O2 C2 H2B 110.6 . . ?
O2 C2 C6 105.6(9) . . ?
C1 C3 H3A 110.8 . . ?
C1 C3 H3B 110.8 . . ?
C1 C3 C6 104.5(10) . . ?
H3A C3 H3B 108.9 . . ?
C6 C3 H3A 110.8 . . ?
C6 C3 H3B 110.8 . . ?
C2 C6 C3 105.0(12) . . ?
C2 C6 H6A 110.8 . . ?
C2 C6 H6B 110.8 . . ?
C3 C6 H6A 110.8 . . ?
C3 C6 H6B 110.8 . . ?
H6A C6 H6B 108.8 . . ?
C1 O2 Dy01 127.9(6) . . ?
C2 O2 Dy01 128.6(6) . . ?
C2 O2 C1 102.9(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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1886042'
loop_
_audit_author_name
_audit_author_address
'Ning Ge'
;Frontier Institute of Science and Technology, Xi'an Jiaotong University,
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;
_audit_creation_date             2018-11-21
_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         'C39 H60 Cl2 Dy N3 O3, C4 H8 O'
_chemical_formula_sum            'C43 H68 Cl2 Dy N3 O4'
_chemical_formula_weight         924.40
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.1751(16)
_cell_length_b                   12.3575(11)
_cell_length_c                   20.0341(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.1852(13)
_cell_angle_gamma                90
_cell_volume                     4473.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.400
_cell_measurement_theta_min      2.254
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0750 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.8383.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.663
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8044
_reflns_number_total             10355
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         10355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.029
_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)+(0.0312P)²+2.1161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8BA(H8BA), C3AA(H3AA), C9AA(H9AA), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C9BA(H9BA,H9BB), C0BA(H0BA,H0BB), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B),
 C6(H6A,H6B), C8(H8A,H8B), C15(H15A,H15B), C18(H18A,H18B), C1CA(H1CA,H1CB),
 C0CA(H0CA,H0CB), C2CA(H2CA,H2CB), C4CA(H4CA,H4CB), C3CA(H3CA,H3CB), C6AA(H6AA,
 H6AB), C5CA(H5CA,H5CB)
2.c Aromatic/amide H refined with riding coordinates:
 C4BA(H4BA), C2AA(H2AA), C4AA(H4AA), C8AA(H8AA), C7(H7), C12(H12), C13(H13),
 C14(H14)
2.d Idealised Me refined as rotating group:
 C2BA(H2BA,H2BB,H2BC), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C6BA(H6BA,H6BB,H6BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.34289(2) 0.71613(2) 0.38413(2) 0.01769(4) Uani 1 1 d . . . . .
Cl2 Cl 0.35521(4) 0.92503(6) 0.36357(4) 0.03083(18) Uani 1 1 d . . . . .
Cl3 Cl 0.36959(5) 0.50719(7) 0.37952(4) 0.03276(18) Uani 1 1 d . . . . .
N4 N 0.26753(12) 0.7177(2) 0.45795(11) 0.0201(5) Uani 1 1 d . . . . .
C0AA C 0.22723(14) 0.7130(2) 0.50523(13) 0.0154(5) Uani 1 1 d . . . . .
N1AA N 0.24272(12) 0.74904(19) 0.57265(11) 0.0177(5) Uani 1 1 d . . . . .
O7 O 0.25831(11) 0.70919(17) 0.28641(10) 0.0251(5) Uani 1 1 d . . . . .
O1 O 0.45954(10) 0.73198(17) 0.44879(10) 0.0252(5) Uani 1 1 d . . . . .
O2 O 0.42745(11) 0.71094(17) 0.29315(10) 0.0259(5) Uani 1 1 d . . . . .
N3BA N 0.15527(12) 0.6689(2) 0.50544(11) 0.0177(5) Uani 1 1 d . . . . .
C4BA C 0.18331(15) 0.7281(2) 0.60919(14) 0.0213(6) Uani 1 1 d . . . . .
H4BA H 0.1809 0.7450 0.6542 0.026 Uiso 1 1 calc R . . . .
C5BA C 0.07263(14) 0.7174(3) 0.40575(14) 0.0211(6) Uani 1 1 d . . . . .
O6BA O 0.20454(15) 0.8510(3) 0.76000(13) 0.0577(8) Uani 1 1 d . . . . .
C7BA C 0.36430(15) 0.7602(2) 0.63752(14) 0.0205(6) Uani 1 1 d . . . . .
C8BA C 0.08211(16) 0.8371(3) 0.42119(15) 0.0238(7) Uani 1 1 d . . . . .
H8BA H 0.1113 0.8435 0.4651 0.029 Uiso 1 1 calc R . . . .
C9BA C 0.19980(17) 0.7315(3) 0.17634(15) 0.0303(7) Uani 1 1 d . . . . .
H9BA H 0.2233 0.6781 0.1502 0.036 Uiso 1 1 calc R . . . .
H9BB H 0.1757 0.7855 0.1464 0.036 Uiso 1 1 calc R . . . .
C2AA C 0.37154(16) 0.9806(3) 0.60469(15) 0.0263(7) Uani 1 1 d . . . . .
H2AA H 0.3746 1.0536 0.5941 0.032 Uiso 1 1 calc R . . . .
C3AA C 0.13986(16) 0.4397(2) 0.47548(15) 0.0240(7) Uani 1 1 d . . . . .
H3AA H 0.1654 0.4746 0.5154 0.029 Uiso 1 1 calc R . . . .
C4AA C 0.42540(16) 0.8236(3) 0.66153(15) 0.0243(7) Uani 1 1 d . . . . .
H4AA H 0.4641 0.7925 0.6891 0.029 Uiso 1 1 calc R . . . .
C5AA C 0.30889(15) 0.9212(2) 0.57985(15) 0.0219(6) Uani 1 1 d . . . . .
C7AA C 0.10936(14) 0.6364(2) 0.44618(13) 0.0175(6) Uani 1 1 d . . . . .
C8AA C 0.05384(16) 0.4977(3) 0.37443(15) 0.0248(7) Uani 1 1 d . . . . .
H8AA H 0.0471 0.4249 0.3636 0.030 Uiso 1 1 calc R . . . .
C9AA C 0.36028(16) 0.6398(3) 0.65281(15) 0.0250(7) Uani 1 1 d . . . . .
H9AA H 0.3085 0.6227 0.6579 0.030 Uiso 1 1 calc R . . . .
C0BA C 0.48215(18) 0.7920(3) 0.28129(17) 0.0328(8) Uani 1 1 d . . . . .
H0BA H 0.5138 0.8075 0.3223 0.039 Uiso 1 1 calc R . . . .
H0BB H 0.4584 0.8585 0.2649 0.039 Uiso 1 1 calc R . . . .
C1BA C 0.30669(15) 0.8116(2) 0.59662(14) 0.0187(6) Uani 1 1 d . . . . .
C2BA C 0.3822(2) 0.5738(3) 0.59331(18) 0.0396(9) Uani 1 1 d . . . . .
H2BA H 0.3536 0.5974 0.5528 0.059 Uiso 1 1 calc GR . . . .
H2BB H 0.3728 0.4985 0.6006 0.059 Uiso 1 1 calc GR . . . .
H2BC H 0.4339 0.5842 0.5893 0.059 Uiso 1 1 calc GR . . . .
C1 C 0.10081(15) 0.5268(2) 0.43177(14) 0.0197(6) Uani 1 1 d . . . . .
C2 C 0.19657(16) 0.6325(3) 0.27673(16) 0.0267(7) Uani 1 1 d . . . . .
H2A H 0.1715 0.6272 0.3169 0.032 Uiso 1 1 calc R . . . .
H2B H 0.2138 0.5612 0.2655 0.032 Uiso 1 1 calc R . . . .
C3 C 0.48093(17) 0.8217(3) 0.49351(17) 0.0310(8) Uani 1 1 d . . . . .
H3A H 0.4423 0.8376 0.5219 0.037 Uiso 1 1 calc R . . . .
H3B H 0.4905 0.8860 0.4681 0.037 Uiso 1 1 calc R . . . .
C4 C 0.24387(17) 0.9745(3) 0.53804(17) 0.0294(7) Uani 1 1 d . . . . .
H4 H 0.2227 0.9204 0.5058 0.035 Uiso 1 1 calc R . . . .
C5 C 0.14562(16) 0.6792(3) 0.21904(16) 0.0277(7) Uani 1 1 d . . . . .
H5A H 0.1121 0.7322 0.2347 0.033 Uiso 1 1 calc R . . . .
H5B H 0.1171 0.6229 0.1945 0.033 Uiso 1 1 calc R . . . .
C6 C 0.51931(16) 0.6541(3) 0.45121(17) 0.0291(7) Uani 1 1 d . . . . .
H6A H 0.5287 0.6331 0.4062 0.035 Uiso 1 1 calc R . . . .
H6B H 0.5074 0.5898 0.4757 0.035 Uiso 1 1 calc R . . . .
C7 C 0.42893(16) 0.9319(3) 0.64471(15) 0.0265(7) Uani 1 1 d . . . . .
H7 H 0.4703 0.9724 0.6605 0.032 Uiso 1 1 calc R . . . .
C8 C 0.25486(18) 0.7826(3) 0.22891(15) 0.0323(7) Uani 1 1 d . . . . .
H8A H 0.3030 0.7893 0.2126 0.039 Uiso 1 1 calc R . . . .
H8B H 0.2383 0.8539 0.2410 0.039 Uiso 1 1 calc R . . . .
C9 C 0.08493(18) 0.3586(3) 0.49854(18) 0.0395(9) Uani 1 1 d . . . . .
H9A H 0.0494 0.3959 0.5223 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.1109 0.3063 0.5277 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.0598 0.3226 0.4602 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.26458(19) 1.0719(3) 0.49794(18) 0.0371(8) Uani 1 1 d . . . . .
H11A H 0.2822 1.1289 0.5281 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.2219 1.0964 0.4696 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.3028 1.0519 0.4707 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.01741(15) 0.5756(3) 0.33369(15) 0.0269(7) Uani 1 1 d . . . . .
H12 H -0.0132 0.5549 0.2956 0.032 Uiso 1 1 calc R . . . .
C13 C 0.13053(15) 0.6798(2) 0.56856(14) 0.0215(6) Uani 1 1 d . . . . .
H13 H 0.0848 0.6572 0.5803 0.026 Uiso 1 1 calc R . . . .
C14 C 0.02632(15) 0.6834(3) 0.34939(15) 0.0236(7) Uani 1 1 d . . . . .
H14 H 0.0010 0.7349 0.3219 0.028 Uiso 1 1 calc R . . . .
C15 C 0.4283(2) 0.6253(3) 0.24376(16) 0.0348(8) Uani 1 1 d . . . . .
H15A H 0.3783 0.6065 0.2256 0.042 Uiso 1 1 calc R . . . .
H15B H 0.4524 0.5612 0.2636 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4066(2) 0.6064(3) 0.71774(18) 0.0435(10) Uani 1 1 d . . . . .
H16A H 0.4582 0.6128 0.7121 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.3956 0.5327 0.7282 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.3951 0.6526 0.7537 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.19784(19) 0.3816(3) 0.4387(2) 0.0455(10) Uani 1 1 d . . . . .
H17A H 0.1740 0.3466 0.3994 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.2228 0.3284 0.4679 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.2331 0.4332 0.4258 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.5263(2) 0.7436(3) 0.2292(2) 0.0456(10) Uani 1 1 d . . . . .
H18A H 0.5681 0.7026 0.2501 0.055 Uiso 1 1 calc R . . . .
H18B H 0.5440 0.7992 0.2008 0.055 Uiso 1 1 calc R . . . .
C19 C 0.1838(2) 1.0052(4) 0.5817(2) 0.0570(12) Uani 1 1 d . . . . .
H19A H 0.1685 0.9420 0.6045 0.085 Uiso 1 1 calc GR . . . .
H19B H 0.1422 1.0347 0.5541 0.085 Uiso 1 1 calc GR . . . .
H19C H 0.2027 1.0581 0.6142 0.085 Uiso 1 1 calc GR . . . .
C20 C 0.12530(19) 0.8939(3) 0.36972(18) 0.0353(8) Uani 1 1 d . . . . .
H20A H 0.1723 0.8589 0.3684 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.1330 0.9684 0.3823 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.0976 0.8902 0.3262 0.053 Uiso 1 1 calc GR . . . .
C6BA C 0.00816(19) 0.8929(3) 0.42629(19) 0.0383(9) Uani 1 1 d . . . . .
H6BA H -0.0213 0.8897 0.3836 0.057 Uiso 1 1 calc GR . . . .
H6BB H 0.0166 0.9672 0.4390 0.057 Uiso 1 1 calc GR . . . .
H6BC H -0.0174 0.8570 0.4595 0.057 Uiso 1 1 calc GR . . . .
C1CA C 0.2650(2) 0.9256(4) 0.76538(19) 0.0499(10) Uani 1 1 d . . . . .
H1CA H 0.2472 0.9993 0.7594 0.060 Uiso 1 1 calc R . . . .
H1CB H 0.2981 0.9103 0.7317 0.060 Uiso 1 1 calc R . . . .
C0CA C 0.4709(2) 0.6705(3) 0.18970(19) 0.0478(10) Uani 1 1 d . . . . .
H0CA H 0.4390 0.7110 0.1568 0.057 Uiso 1 1 calc R . . . .
H0CB H 0.4955 0.6136 0.1672 0.057 Uiso 1 1 calc R . . . .
C2CA C 0.3035(3) 0.9104(5) 0.8336(2) 0.0745(16) Uani 1 1 d . . . . .
H2CA H 0.3565 0.9057 0.8318 0.089 Uiso 1 1 calc R . . . .
H2CB H 0.2935 0.9709 0.8621 0.089 Uiso 1 1 calc R . . . .
C4CA C 0.2202(4) 0.7710(5) 0.8086(3) 0.110(3) Uani 1 1 d . . . . .
H4CA H 0.2380 0.7062 0.7882 0.132 Uiso 1 1 calc R . . . .
H4CB H 0.1757 0.7526 0.8289 0.132 Uiso 1 1 calc R . . . .
C3CA C 0.2764(4) 0.8121(5) 0.8595(3) 0.120(3) Uani 1 1 d . . . . .
H3CA H 0.2552 0.8258 0.9011 0.145 Uiso 1 1 calc R . . . .
H3CB H 0.3162 0.7601 0.8682 0.145 Uiso 1 1 calc R . . . .
C6AA C 0.58593(16) 0.7112(3) 0.48710(17) 0.0328(8) Uani 1 1 d . . . . .
H6AA H 0.6199 0.6602 0.5109 0.039 Uiso 1 1 calc R . . . .
H6AB H 0.6121 0.7527 0.4560 0.039 Uiso 1 1 calc R . . . .
C5CA C 0.55053(17) 0.7842(3) 0.53524(17) 0.0361(8) Uani 1 1 d . . . . .
H5CA H 0.5390 0.7447 0.5746 0.043 Uiso 1 1 calc R . . . .
H5CB H 0.5824 0.8448 0.5492 0.043 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 Cl2 2.6275(8) . ?
Dy1 Cl3 2.6307(9) . ?
Dy1 N4 2.121(2) . ?
Dy1 O7 2.3568(19) . ?
Dy1 O1 2.3706(19) . ?
Dy1 O2 2.508(2) . ?
N4 C0AA 1.260(4) . ?
C0AA N1AA 1.421(3) . ?
C0AA N3BA 1.417(3) . ?
N1AA C4BA 1.392(4) . ?
N1AA C1BA 1.435(3) . ?
O7 C2 1.466(3) . ?
O7 C8 1.463(4) . ?
O1 C3 1.452(4) . ?
O1 C6 1.448(3) . ?
O2 C0BA 1.449(4) . ?
O2 C15 1.450(4) . ?
N3BA C7AA 1.433(3) . ?
N3BA C13 1.394(4) . ?
C4BA C13 1.331(4) . ?
C5BA C8BA 1.517(4) . ?
C5BA C7AA 1.410(4) . ?
C5BA C14 1.398(4) . ?
O6BA C1CA 1.430(5) . ?
O6BA C4CA 1.396(6) . ?
C7BA C4AA 1.402(4) . ?
C7BA C9AA 1.522(4) . ?
C7BA C1BA 1.409(4) . ?
C8BA C20 1.532(4) . ?
C8BA C6BA 1.524(4) . ?
C9BA C5 1.517(4) . ?
C9BA C8 1.511(4) . ?
C2AA C5AA 1.400(4) . ?
C2AA C7 1.383(4) . ?
C3AA C1 1.515(4) . ?
C3AA C9 1.521(4) . ?
C3AA C17 1.529(4) . ?
C4AA C7 1.383(4) . ?
C5AA C1BA 1.397(4) . ?
C5AA C4 1.523(4) . ?
C7AA C1 1.389(4) . ?
C8AA C1 1.402(4) . ?
C8AA C12 1.384(4) . ?
C9AA C2BA 1.532(5) . ?
C9AA C16 1.528(4) . ?
C0BA C18 1.506(5) . ?
C2 C5 1.515(4) . ?
C3 C5CA 1.512(4) . ?
C4 C11 1.516(4) . ?
C4 C19 1.519(5) . ?
C6 C6AA 1.514(4) . ?
C12 C14 1.375(4) . ?
C15 C0CA 1.506(5) . ?
C18 C0CA 1.511(5) . ?
C1CA C2CA 1.478(5) . ?
C2CA C3CA 1.429(7) . ?
C4CA C3CA 1.455(7) . ?
C6AA C5CA 1.514(5) . ?

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
Cl2 Dy1 Cl3 159.99(3) . . ?
N4 Dy1 Cl2 99.93(7) . . ?
N4 Dy1 Cl3 99.73(7) . . ?
N4 Dy1 O7 99.62(8) . . ?
N4 Dy1 O1 102.99(8) . . ?
N4 Dy1 O2 177.44(7) . . ?
O7 Dy1 Cl2 87.97(5) . . ?
O7 Dy1 Cl3 92.37(6) . . ?
O7 Dy1 O1 157.19(7) . . ?
O7 Dy1 O2 77.96(7) . . ?
O1 Dy1 Cl2 85.31(5) . . ?
O1 Dy1 Cl3 86.72(5) . . ?
O1 Dy1 O2 79.47(7) . . ?
O2 Dy1 Cl2 80.91(5) . . ?
O2 Dy1 Cl3 79.61(5) . . ?
C0AA N4 Dy1 174.4(2) . . ?
N4 C0AA N1AA 128.9(2) . . ?
N4 C0AA N3BA 129.2(2) . . ?
N3BA C0AA N1AA 101.9(2) . . ?
C0AA N1AA C1BA 123.9(2) . . ?
C4BA N1AA C0AA 110.9(2) . . ?
C4BA N1AA C1BA 124.8(2) . . ?
C2 O7 Dy1 123.71(17) . . ?
C8 O7 Dy1 126.90(17) . . ?
C8 O7 C2 109.3(2) . . ?
C3 O1 Dy1 124.38(16) . . ?
C6 O1 Dy1 125.93(17) . . ?
C6 O1 C3 109.7(2) . . ?
C0BA O2 Dy1 125.92(18) . . ?
C0BA O2 C15 109.5(2) . . ?
C15 O2 Dy1 124.53(18) . . ?
C0AA N3BA C7AA 124.1(2) . . ?
C13 N3BA C0AA 110.7(2) . . ?
C13 N3BA C7AA 124.3(2) . . ?
C13 C4BA N1AA 108.1(2) . . ?
C7AA C5BA C8BA 122.6(2) . . ?
C14 C5BA C8BA 120.2(3) . . ?
C14 C5BA C7AA 117.2(3) . . ?
C4CA O6BA C1CA 107.9(3) . . ?
C4AA C7BA C9AA 122.1(3) . . ?
C4AA C7BA C1BA 117.3(3) . . ?
C1BA C7BA C9AA 120.6(2) . . ?
C5BA C8BA C20 111.4(3) . . ?
C5BA C8BA C6BA 111.9(3) . . ?
C6BA C8BA C20 110.9(3) . . ?
C8 C9BA C5 101.9(2) . . ?
C7 C2AA C5AA 120.8(3) . . ?
C1 C3AA C9 111.2(2) . . ?
C1 C3AA C17 111.1(3) . . ?
C9 C3AA C17 110.2(3) . . ?
C7 C4AA C7BA 120.9(3) . . ?
C2AA C5AA C4 121.5(3) . . ?
C1BA C5AA C2AA 117.8(3) . . ?
C1BA C5AA C4 120.7(3) . . ?
C5BA C7AA N3BA 118.3(3) . . ?
C1 C7AA N3BA 119.2(2) . . ?
C1 C7AA C5BA 122.5(2) . . ?
C12 C8AA C1 121.0(3) . . ?
C7BA C9AA C2BA 110.0(3) . . ?
C7BA C9AA C16 113.7(3) . . ?
C16 C9AA C2BA 110.7(3) . . ?
O2 C0BA C18 105.4(3) . . ?
C7BA C1BA N1AA 118.4(3) . . ?
C5AA C1BA N1AA 119.0(2) . . ?
C5AA C1BA C7BA 122.6(3) . . ?
C7AA C1 C3AA 122.5(2) . . ?
C7AA C1 C8AA 117.7(3) . . ?
C8AA C1 C3AA 119.8(3) . . ?
O7 C2 C5 104.5(2) . . ?
O1 C3 C5CA 105.1(3) . . ?
C11 C4 C5AA 114.4(3) . . ?
C11 C4 C19 110.0(3) . . ?
C19 C4 C5AA 110.7(3) . . ?
C2 C5 C9BA 102.2(2) . . ?
O1 C6 C6AA 105.3(3) . . ?
C2AA C7 C4AA 120.7(3) . . ?
O7 C8 C9BA 105.0(3) . . ?
C14 C12 C8AA 120.1(3) . . ?
C4BA C13 N3BA 108.5(3) . . ?
C12 C14 C5BA 121.5(3) . . ?
O2 C15 C0CA 105.3(3) . . ?
C0BA C18 C0CA 103.1(3) . . ?
O6BA C1CA C2CA 105.7(3) . . ?
C15 C0CA C18 102.1(3) . . ?
C3CA C2CA C1CA 107.2(4) . . ?
O6BA C4CA C3CA 108.4(4) . . ?
C2CA C3CA C4CA 106.6(4) . . ?
C5CA C6AA C6 102.0(3) . . ?
C3 C5CA C6AA 102.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
