# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_cpb021
_database_code_depnum_ccdc_archive 'CCDC 1553970'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-04-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 Cl2 Dy2 N2, 2(C2 H4 O0.5)'
_chemical_formula_sum            'C38 H38 Cl2 Dy2 N2 O'
_chemical_formula_weight         934.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   18.8766(7)
_cell_length_b                   7.3260(3)
_cell_length_c                   13.6863(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1892.68(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      65.327
_cell_measurement_theta_min      3.990
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.188
_exptl_absorpt_coefficient_mu    22.399
_exptl_absorpt_correction_T_max  0.3165
_exptl_absorpt_correction_T_min  0.1477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1331 before and 0.0807 after correction. The Ratio of minimum to maximum transmission is 0.4667. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.009
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15829
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        61.498
_diffrn_reflns_theta_max         61.498
_diffrn_reflns_theta_min         3.989
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1296
_reflns_number_total             1539
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1539
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.330
_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)+(0.0429P)²+21.6551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C2S-C1S \\sim C2T-C1S
 with sigma of 0.02
 O1-C2S \\sim O1-C2T
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C1S \\sim C2S \\sim C2T: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C2S) = Uanis(C2T)
4. Others
 Fixed Sof: O1(0.25) C1S(0.5) H1SA(0.25) H1SB(0.25) H1SC(0.25) H1SD(0.25)
 C2S(0.25) H2SA(0.25) H2SB(0.25) C2T(0.25) H2TA(0.25) H2TB(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1S(H1SA,H1SB), C1S(H1SC,H1SD), C2S(H2SA,H2SB), C2T(H2TA,H2TB)
5.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.90073(4) 0.36327(12) 0.5000 0.0316(3) Uani 1 2 d S T P . .
Cl1 Cl 0.95493(18) 0.7024(5) 0.5000 0.0382(9) Uani 1 2 d S T P . .
N003 N 0.7915(5) 0.5764(18) 0.5000 0.035(3) Uani 1 2 d S T P . .
C00B C 0.6704(9) 0.791(2) 0.5000 0.050(4) Uani 1 2 d S T P . .
H00B H 0.6294 0.8669 0.5000 0.060 Uiso 1 2 calc RS T P . .
C1 C 0.7610(6) 0.6290(16) 0.4150(8) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.7006(6) 0.7358(18) 0.4137(8) 0.047(3) Uani 1 1 d . . . . .
H2 H 0.6800 0.7706 0.3532 0.057 Uiso 1 1 calc R . . . .
C3 C 0.7955(6) 0.5660(18) 0.3217(8) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.7585 0.5482 0.2713 0.056 Uiso 1 1 calc R . . . .
H3B H 0.8281 0.6625 0.2982 0.056 Uiso 1 1 calc R . . . .
C4 C 0.8358(5) 0.3938(17) 0.3332(7) 0.039(3) Uani 1 1 d . . . . .
C5 C 0.9073(6) 0.366(2) 0.3056(8) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.9371 0.4540 0.2751 0.058 Uiso 1 1 calc R . . . .
C6 C 0.9267(7) 0.1895(19) 0.3305(10) 0.054(3) Uani 1 1 d . . . . .
H6 H 0.9723 0.1370 0.3214 0.065 Uiso 1 1 calc R . . . .
C7 C 0.8688(7) 0.1029(18) 0.3708(9) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.8671 -0.0198 0.3931 0.065 Uiso 1 1 calc R . . . .
C8 C 0.8126(6) 0.2289(18) 0.3728(8) 0.048(3) Uani 1 1 d . . . . .
H8 H 0.7664 0.2055 0.3972 0.057 Uiso 1 1 calc R . . . .
O1 O 0.3643(17) 0.730(4) 0.5000 0.079(7) Uani 0.5 2 d DS TU P C .
C1S C 0.4042(15) 0.732(4) 0.577(2) 0.066(6) Uani 0.5 1 d D U . . .
H1SA H 0.4131 0.6057 0.5998 0.079 Uiso 0.25 1 calc R . . A 1
H1SB H 0.3804 0.7997 0.6305 0.079 Uiso 0.25 1 calc R . . A 1
H1SC H 0.3853 0.6466 0.6268 0.079 Uiso 0.25 1 calc R . . B 2
H1SD H 0.4050 0.8561 0.6058 0.079 Uiso 0.25 1 calc R . . B 2
C2S C 0.469(2) 0.819(6) 0.553(3) 0.057(6) Uani 0.25 1 d D U . C 1
H2SA H 0.5103 0.7491 0.5786 0.068 Uiso 0.25 1 calc R . . C 1
H2SB H 0.4711 0.9447 0.5786 0.068 Uiso 0.25 1 calc R . . C 1
C2T C 0.474(2) 0.679(7) 0.550(3) 0.057(6) Uani 0.25 1 d D U . C 2
H2TA H 0.5091 0.7664 0.5754 0.068 Uiso 0.25 1 calc R . . C 2
H2TB H 0.4848 0.5557 0.5754 0.068 Uiso 0.25 1 calc R . . C 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
Dy1 Cl1 2.687(4) . ?
Dy1 Cl1 2.767(4) 5_766 ?
Dy1 N003 2.586(11) . ?
Dy1 C4 2.600(10) 6_556 ?
Dy1 C4 2.600(10) . ?
Dy1 C5 2.664(10) 6_556 ?
Dy1 C5 2.664(10) . ?
Dy1 C6 2.691(12) . ?
Dy1 C6 2.691(12) 6_556 ?
Dy1 C7 2.670(12) . ?
Dy1 C7 2.670(12) 6_556 ?
Dy1 C8 2.601(11) 6_556 ?
Dy1 C8 2.601(11) . ?
Cl1 Dy1 2.767(4) 5_766 ?
N003 C1 1.354(12) 6_556 ?
N003 C1 1.354(12) . ?
C00B H00B 0.9500 . ?
C00B C2 1.374(14) . ?
C00B C2 1.374(14) 6_556 ?
C1 C2 1.382(15) . ?
C1 C3 1.507(15) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.481(16) . ?
C4 C5 1.417(15) . ?
C4 C8 1.394(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(17) . ?
C8 H8 0.9500 . ?
O1 C1S 1.30(3) . ?
O1 C1S 1.30(3) 6_556 ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S C2S 1.43(4) . ?
C1S C2T 1.42(4) . ?
C2S C2S 1.44(8) 6_556 ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2T C2T 1.36(8) 6_556 ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?

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
Cl1 Dy1 Cl1 77.62(12) . 5_766 ?
Cl1 Dy1 C6 111.6(3) . . ?
Cl1 Dy1 C6 111.6(3) . 6_556 ?
N003 Dy1 Cl1 152.9(3) . 5_766 ?
N003 Dy1 Cl1 75.2(3) . . ?
N003 Dy1 C4 64.7(2) . . ?
N003 Dy1 C4 64.7(2) . 6_556 ?
N003 Dy1 C5 91.9(3) . 6_556 ?
N003 Dy1 C5 91.9(3) . . ?
N003 Dy1 C6 115.5(3) . . ?
N003 Dy1 C6 115.5(3) . 6_556 ?
N003 Dy1 C7 104.6(3) . . ?
N003 Dy1 C7 104.6(3) . 6_556 ?
N003 Dy1 C8 73.7(3) . 6_556 ?
N003 Dy1 C8 73.7(3) . . ?
C4 Dy1 Cl1 118.6(2) . 5_766 ?
C4 Dy1 Cl1 95.7(3) 6_556 . ?
C4 Dy1 Cl1 118.6(2) 6_556 5_766 ?
C4 Dy1 Cl1 95.7(3) . . ?
C4 Dy1 C4 122.7(4) 6_556 . ?
C4 Dy1 C5 153.9(3) . 6_556 ?
C4 Dy1 C5 153.9(3) 6_556 . ?
C4 Dy1 C5 31.2(3) 6_556 6_556 ?
C4 Dy1 C5 31.2(3) . . ?
C4 Dy1 C6 152.0(4) . 6_556 ?
C4 Dy1 C6 50.9(4) . . ?
C4 Dy1 C6 50.9(4) 6_556 6_556 ?
C4 Dy1 C6 152.0(4) 6_556 . ?
C4 Dy1 C7 122.4(4) 6_556 . ?
C4 Dy1 C7 122.4(4) . 6_556 ?
C4 Dy1 C7 51.2(4) 6_556 6_556 ?
C4 Dy1 C7 51.2(4) . . ?
C4 Dy1 C8 108.6(4) . 6_556 ?
C4 Dy1 C8 108.6(4) 6_556 . ?
C4 Dy1 C8 31.1(4) . . ?
C4 Dy1 C8 31.1(4) 6_556 6_556 ?
C5 Dy1 Cl1 87.4(2) . 5_766 ?
C5 Dy1 Cl1 88.5(3) . . ?
C5 Dy1 Cl1 88.5(3) 6_556 . ?
C5 Dy1 Cl1 87.4(2) 6_556 5_766 ?
C5 Dy1 C5 174.5(5) . 6_556 ?
C5 Dy1 C6 148.9(5) . 6_556 ?
C5 Dy1 C6 30.0(4) 6_556 6_556 ?
C5 Dy1 C6 148.9(5) 6_556 . ?
C5 Dy1 C6 30.0(4) . . ?
C5 Dy1 C7 132.7(4) 6_556 . ?
C5 Dy1 C7 132.7(4) . 6_556 ?
C5 Dy1 C7 49.8(4) 6_556 6_556 ?
C5 Dy1 C7 49.8(4) . . ?
C6 Dy1 Cl1 74.8(3) 6_556 5_766 ?
C6 Dy1 Cl1 74.8(3) . 5_766 ?
C6 Dy1 C6 119.1(6) 6_556 . ?
C7 Dy1 Cl1 95.6(3) 6_556 5_766 ?
C7 Dy1 Cl1 138.3(3) 6_556 . ?
C7 Dy1 Cl1 95.6(3) . 5_766 ?
C7 Dy1 Cl1 138.3(3) . . ?
C7 Dy1 C6 105.9(4) 6_556 . ?
C7 Dy1 C6 29.8(4) 6_556 6_556 ?
C7 Dy1 C6 29.8(4) . . ?
C7 Dy1 C6 105.9(4) . 6_556 ?
C7 Dy1 C7 83.0(6) 6_556 . ?
C8 Dy1 Cl1 124.3(3) . 5_766 ?
C8 Dy1 Cl1 126.4(3) . . ?
C8 Dy1 Cl1 124.3(3) 6_556 5_766 ?
C8 Dy1 Cl1 126.4(3) 6_556 . ?
C8 Dy1 C5 50.6(4) . . ?
C8 Dy1 C5 134.5(4) . 6_556 ?
C8 Dy1 C5 134.5(4) 6_556 . ?
C8 Dy1 C5 50.6(4) 6_556 6_556 ?
C8 Dy1 C6 121.0(4) 6_556 . ?
C8 Dy1 C6 50.3(4) . . ?
C8 Dy1 C6 50.3(4) 6_556 6_556 ?
C8 Dy1 C6 121.0(4) . 6_556 ?
C8 Dy1 C7 91.6(4) 6_556 . ?
C8 Dy1 C7 30.9(4) 6_556 6_556 ?
C8 Dy1 C7 91.6(4) . 6_556 ?
C8 Dy1 C7 30.9(4) . . ?
C8 Dy1 C8 84.0(5) 6_556 . ?
Dy1 Cl1 Dy1 102.38(12) . 5_766 ?
C1 N003 Dy1 120.8(6) . . ?
C1 N003 Dy1 120.8(6) 6_556 . ?
C1 N003 C1 118.4(12) 6_556 . ?
C2 C00B H00B 120.7 . . ?
C2 C00B H00B 120.7 6_556 . ?
C2 C00B C2 118.6(15) 6_556 . ?
N003 C1 C2 121.6(10) . . ?
N003 C1 C3 117.1(9) . . ?
C2 C1 C3 121.3(10) . . ?
C00B C2 C1 120.0(11) . . ?
C00B C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C3 H3A 109.0 . . ?
C1 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C1 113.1(9) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 Dy1 114.1(7) . . ?
C5 C4 Dy1 76.9(6) . . ?
C5 C4 C3 125.6(11) . . ?
C8 C4 Dy1 74.5(6) . . ?
C8 C4 C3 128.2(10) . . ?
C8 C4 C5 106.2(11) . . ?
Dy1 C5 H5 118.2 . . ?
C4 C5 Dy1 71.9(6) . . ?
C4 C5 H5 125.7 . . ?
C6 C5 Dy1 76.1(7) . . ?
C6 C5 C4 108.6(12) . . ?
C6 C5 H5 125.7 . . ?
Dy1 C6 H6 118.0 . . ?
C5 C6 Dy1 73.9(7) . . ?
C5 C6 H6 125.7 . . ?
C7 C6 Dy1 74.2(8) . . ?
C7 C6 C5 108.6(12) . . ?
C7 C6 H6 125.7 . . ?
Dy1 C7 H7 118.0 . . ?
C6 C7 Dy1 75.9(7) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 C8 107.7(12) . . ?
C8 C7 Dy1 71.8(7) . . ?
C8 C7 H7 126.1 . . ?
Dy1 C8 H8 114.9 . . ?
C4 C8 Dy1 74.4(6) . . ?
C4 C8 C7 108.9(11) . . ?
C4 C8 H8 125.5 . . ?
C7 C8 Dy1 77.3(7) . . ?
C7 C8 H8 125.5 . . ?
C1S O1 C1S 109(4) . 6_556 ?
O1 C1S H1SA 110.0 . . ?
O1 C1S H1SB 110.0 . . ?
O1 C1S H1SC 110.0 . . ?
O1 C1S H1SD 110.0 . . ?
O1 C1S C2S 108(3) . . ?
O1 C1S C2T 109(3) . . ?
H1SA C1S H1SB 108.4 . . ?
H1SC C1S H1SD 108.4 . . ?
C2S C1S H1SA 110.0 . . ?
C2S C1S H1SB 110.0 . . ?
C2T C1S H1SC 110.0 . . ?
C2T C1S H1SD 110.0 . . ?
C1S C2S C2S 104(2) . 6_556 ?
C1S C2S H2SA 111.0 . . ?
C1S C2S H2SB 111.0 . . ?
C2S C2S H2SA 111.0 6_556 . ?
C2S C2S H2SB 111.0 6_556 . ?
H2SA C2S H2SB 109.0 . . ?
C1S C2T H2TA 110.7 . . ?
C1S C2T H2TB 110.7 . . ?
C2T C2T C1S 105(2) 6_556 . ?
C2T C2T H2TA 110.7 6_556 . ?
C2T C2T H2TB 110.7 6_556 . ?
H2TA C2T H2TB 108.8 . . ?

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 N003 C1 C2 176.9(9) . . . . ?
Dy1 N003 C1 C3 -3.0(15) . . . . ?
Dy1 C4 C5 C6 67.9(8) . . . . ?
Dy1 C4 C8 C7 -70.3(8) . . . . ?
Dy1 C5 C6 C7 66.7(9) . . . . ?
Dy1 C6 C7 C8 65.3(8) . . . . ?
Dy1 C7 C8 C4 68.4(8) . . . . ?
N003 C1 C2 C00B 0(2) . . . . ?
N003 C1 C3 C4 26.6(16) . . . . ?
C1 N003 C1 C2 1(2) 6_556 . . . ?
C1 N003 C1 C3 -179.1(9) 6_556 . . . ?
C1 C3 C4 Dy1 -36.6(12) . . . . ?
C1 C3 C4 C5 -127.4(12) . . . . ?
C1 C3 C4 C8 52.3(16) . . . . ?
C2 C00B C2 C1 -1(3) 6_556 . . . ?
C2 C1 C3 C4 -153.3(11) . . . . ?
C3 C1 C2 C00B -179.9(14) . . . . ?
C3 C4 C5 Dy1 110.5(11) . . . . ?
C3 C4 C5 C6 178.3(10) . . . . ?
C3 C4 C8 Dy1 -108.7(11) . . . . ?
C3 C4 C8 C7 -179.0(11) . . . . ?
C4 C5 C6 Dy1 -65.1(7) . . . . ?
C4 C5 C6 C7 1.6(13) . . . . ?
C5 C4 C8 Dy1 71.0(7) . . . . ?
C5 C4 C8 C7 0.7(12) . . . . ?
C5 C6 C7 Dy1 -66.5(8) . . . . ?
C5 C6 C7 C8 -1.2(14) . . . . ?
C6 C7 C8 Dy1 -68.1(9) . . . . ?
C6 C7 C8 C4 0.3(14) . . . . ?
C8 C4 C5 Dy1 -69.3(7) . . . . ?
C8 C4 C5 C6 -1.4(12) . . . . ?
O1 C1S C2S C2S -16(3) . . . 6_556 ?
O1 C1S C2T C2T 11(3) . . . 6_556 ?
C1S O1 C1S C2S 27(4) 6_556 . . . ?
C1S O1 C1S C2T -18(5) 6_556 . . . ?

_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_CPB017
_database_code_depnum_ccdc_archive 'CCDC 1539711'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_twin4               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.958 Note  
RESPONSE: The crystal used was a thin needle which was mounted along
the phi axis using a Cu radiation on a dual source instrument. 
Under these conditions, maximum completeness we could acheve was
0.958. No efforts were made to remount the crystal to increase
the completeness.
;
# end Validation Reply Form






_audit_creation_date             2017-03-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 Cl2 Dy2 N2, 1.76(C1 H2 Cl2)'
_chemical_formula_sum            'C35.76 H33.53 Cl5.53 Dy2 N2'
_chemical_formula_weight         1012.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.8761(12)
_cell_length_b                   7.1590(7)
_cell_length_c                   16.6636(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.235(4)
_cell_angle_gamma                90
_cell_volume                     1773.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      61.156
_cell_measurement_theta_min      5.313
_shelx_estimated_absorpt_T_max   0.595
_shelx_estimated_absorpt_T_min   0.118
_exptl_absorpt_coefficient_mu    26.334
_exptl_absorpt_correction_T_max  0.461
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1201 before and 0.0552 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1170 before and 0.0563 after correction.
 The Ratio of minimum to maximum transmission is 0.41.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 34188 reflections, Rint = 0.1356
 (16659 with I > 3sig(I), Rint = 0.0975)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7151
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        62.443
_diffrn_reflns_theta_max         62.443
_diffrn_reflns_theta_min         3.908
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6065
_reflns_number_total             7151
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.144
_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     210
_refine_ls_number_reflns         7151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.038
_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)+(0.1175P)²+8.1794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1845
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.479(2) 0.521(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Others
 Sof(Cl2S)=Sof(Cl3S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C1S(H1SA,H1SB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.50081(4) 0.37715(9) 0.88388(4) 0.0265(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5013(2) 0.7148(4) 0.95381(16) 0.0313(6) Uani 1 1 d . . . . .
N1 N 0.5037(7) 0.6081(12) 0.7651(6) 0.029(2) Uani 1 1 d . . . . .
C1 C 0.4258(8) 0.6718(17) 0.7294(7) 0.030(3) Uani 1 1 d . . . . .
C2 C 0.4260(10) 0.8091(19) 0.6707(8) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.3707 0.8550 0.6481 0.047 Uiso 1 1 calc R . . . .
C3 C 0.5061(11) 0.879(2) 0.6449(9) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.5068 0.9720 0.6043 0.059 Uiso 1 1 calc R . . . .
C4 C 0.5850(9) 0.812(2) 0.6794(8) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.6412 0.8581 0.6631 0.051 Uiso 1 1 calc R . . . .
C5 C 0.5818(8) 0.6758(19) 0.7378(8) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.3380(9) 0.5965(18) 0.7588(9) 0.038(3) Uani 1 1 d . . . . .
H6A H 0.3115 0.6905 0.7945 0.045 Uiso 1 1 calc R . . . .
H6B H 0.2957 0.5788 0.7120 0.045 Uiso 1 1 calc R . . . .
C7 C 0.3472(8) 0.4164(17) 0.8030(8) 0.029(3) Uani 1 1 d . . . . .
C8 C 0.3224(8) 0.3831(19) 0.8834(8) 0.036(3) Uani 1 1 d . . . . .
H8 H 0.2944 0.4703 0.9173 0.043 Uiso 1 1 calc R . . . .
C9 C 0.3465(9) 0.200(2) 0.9037(9) 0.041(3) Uani 1 1 d . . . . .
H9 H 0.3381 0.1424 0.9541 0.049 Uiso 1 1 calc R . . . .
C10 C 0.3849(10) 0.116(2) 0.8377(9) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.4068 -0.0082 0.8352 0.050 Uiso 1 1 calc R . . . .
C11 C 0.3852(8) 0.2484(18) 0.7756(8) 0.033(3) Uani 1 1 d . . . . .
H11 H 0.4073 0.2283 0.7236 0.040 Uiso 1 1 calc R . . . .
C12 C 0.6686(10) 0.597(2) 0.7764(9) 0.047(4) Uani 1 1 d . . . . .
H12A H 0.7129 0.5811 0.7342 0.057 Uiso 1 1 calc R . . . .
H12B H 0.6936 0.6897 0.8154 0.057 Uiso 1 1 calc R . . . .
C13 C 0.6582(8) 0.4166(19) 0.8183(8) 0.035(3) Uani 1 1 d . . . . .
C14 C 0.6207(9) 0.251(2) 0.7856(9) 0.041(3) Uani 1 1 d . . . . .
H14 H 0.6002 0.2333 0.7315 0.049 Uiso 1 1 calc R . . . .
C15 C 0.6190(10) 0.117(2) 0.8483(10) 0.047(4) Uani 1 1 d . . . . .
H15 H 0.5962 -0.0070 0.8435 0.057 Uiso 1 1 calc R . . . .
C16 C 0.6562(10) 0.196(2) 0.9172(10) 0.050(4) Uani 1 1 d . . . . .
H16 H 0.6651 0.1362 0.9677 0.060 Uiso 1 1 calc R . . . .
C17 C 0.6785(10) 0.383(2) 0.8994(10) 0.048(4) Uani 1 1 d . . . . .
H17 H 0.7034 0.4707 0.9366 0.058 Uiso 1 1 calc R . . . .
Cl2S Cl 0.3746(5) 0.3806(9) 0.5464(4) 0.093(2) Uani 0.882(13) 1 d . . P . .
Cl3S Cl 0.3557(4) 0.7373(10) 0.4588(4) 0.089(2) Uani 0.882(13) 1 d . . P . .
C1S C 0.3687(15) 0.505(4) 0.4560(15) 0.087(7) Uani 0.882(13) 1 d . . P . .
H1SA H 0.4245 0.4785 0.4275 0.104 Uiso 0.882(13) 1 calc R . P . .
H1SB H 0.3181 0.4528 0.4227 0.104 Uiso 0.882(13) 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cl1 2.683(3) . ?
Dy1 Cl1 2.785(3) 3_667 ?
Dy1 N1 2.581(9) . ?
Dy1 C7 2.622(11) . ?
Dy1 C8 2.653(12) . ?
Dy1 C9 2.654(13) . ?
Dy1 C10 2.637(13) . ?
Dy1 C11 2.612(12) . ?
Dy1 C13 2.637(12) . ?
Dy1 C14 2.626(12) . ?
Dy1 C15 2.646(14) . ?
Dy1 C16 2.688(14) . ?
Dy1 C17 2.646(15) . ?
Cl1 Dy1 2.785(3) 3_667 ?
N1 C1 1.360(16) . ?
N1 C5 1.354(17) . ?
C1 C2 1.388(19) . ?
C1 C6 1.512(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.38(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(2) . ?
C5 C12 1.528(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.489(18) . ?
C7 C8 1.423(19) . ?
C7 C11 1.412(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.40(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.48(2) . ?
C13 C14 1.41(2) . ?
C13 C17 1.40(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.41(2) . ?
C17 H17 0.9500 . ?
Cl2S C1S 1.75(3) . ?
Cl3S C1S 1.68(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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
Cl1 Dy1 Cl1 77.94(9) . 3_667 ?
Cl1 Dy1 C16 110.9(4) . . ?
N1 Dy1 Cl1 153.8(2) . 3_667 ?
N1 Dy1 Cl1 75.9(2) . . ?
N1 Dy1 C7 65.0(4) . . ?
N1 Dy1 C8 91.9(4) . . ?
N1 Dy1 C9 116.2(4) . . ?
N1 Dy1 C10 105.1(4) . . ?
N1 Dy1 C11 74.1(4) . . ?
N1 Dy1 C13 64.6(4) . . ?
N1 Dy1 C14 73.1(4) . . ?
N1 Dy1 C15 104.4(4) . . ?
N1 Dy1 C16 115.3(4) . . ?
N1 Dy1 C17 91.1(4) . . ?
C7 Dy1 Cl1 96.5(3) . . ?
C7 Dy1 Cl1 118.8(3) . 3_667 ?
C7 Dy1 C8 31.3(4) . . ?
C7 Dy1 C9 51.3(4) . . ?
C7 Dy1 C10 51.6(4) . . ?
C7 Dy1 C13 123.0(4) . . ?
C7 Dy1 C14 108.4(4) . . ?
C7 Dy1 C15 122.3(5) . . ?
C7 Dy1 C16 152.0(5) . . ?
C7 Dy1 C17 153.6(5) . . ?
C8 Dy1 Cl1 88.4(3) . . ?
C8 Dy1 Cl1 87.6(3) . 3_667 ?
C8 Dy1 C9 30.5(4) . . ?
C8 Dy1 C16 149.3(5) . . ?
C9 Dy1 Cl1 74.0(3) . 3_667 ?
C9 Dy1 Cl1 111.3(3) . . ?
C9 Dy1 C16 119.0(5) . . ?
C10 Dy1 Cl1 94.8(3) . 3_667 ?
C10 Dy1 Cl1 139.1(3) . . ?
C10 Dy1 C8 50.8(4) . . ?
C10 Dy1 C9 30.6(5) . . ?
C10 Dy1 C13 122.4(4) . . ?
C10 Dy1 C15 82.4(5) . . ?
C10 Dy1 C16 105.4(5) . . ?
C10 Dy1 C17 132.7(5) . . ?
C11 Dy1 Cl1 123.8(3) . 3_667 ?
C11 Dy1 Cl1 127.5(3) . . ?
C11 Dy1 C7 31.3(4) . . ?
C11 Dy1 C8 51.1(4) . . ?
C11 Dy1 C9 50.8(4) . . ?
C11 Dy1 C10 31.0(4) . . ?
C11 Dy1 C13 108.8(4) . . ?
C11 Dy1 C14 83.9(4) . . ?
C11 Dy1 C15 91.3(5) . . ?
C11 Dy1 C16 120.7(5) . . ?
C11 Dy1 C17 134.5(4) . . ?
C13 Dy1 Cl1 118.1(3) . 3_667 ?
C13 Dy1 Cl1 95.5(3) . . ?
C13 Dy1 C8 154.2(4) . . ?
C13 Dy1 C9 152.7(5) . . ?
C13 Dy1 C15 51.3(4) . . ?
C13 Dy1 C16 50.8(4) . . ?
C13 Dy1 C17 30.6(5) . . ?
C14 Dy1 Cl1 126.1(3) . . ?
C14 Dy1 Cl1 123.9(3) . 3_667 ?
C14 Dy1 C8 135.0(4) . . ?
C14 Dy1 C9 121.7(5) . . ?
C14 Dy1 C10 91.6(5) . . ?
C14 Dy1 C13 31.0(4) . . ?
C14 Dy1 C15 31.3(5) . . ?
C14 Dy1 C16 50.6(5) . . ?
C14 Dy1 C17 50.7(5) . . ?
C15 Dy1 Cl1 137.9(4) . . ?
C15 Dy1 Cl1 94.8(4) . 3_667 ?
C15 Dy1 C8 133.1(5) . . ?
C15 Dy1 C9 106.1(5) . . ?
C15 Dy1 C16 29.9(5) . . ?
C15 Dy1 C17 50.4(5) . . ?
C16 Dy1 Cl1 74.2(3) . 3_667 ?
C17 Dy1 Cl1 87.6(3) . . ?
C17 Dy1 Cl1 87.6(4) . 3_667 ?
C17 Dy1 C8 174.3(4) . . ?
C17 Dy1 C9 149.4(5) . . ?
C17 Dy1 C16 30.6(5) . . ?
Dy1 Cl1 Dy1 102.06(8) . 3_667 ?
C1 N1 Dy1 120.7(8) . . ?
C5 N1 Dy1 121.8(8) . . ?
C5 N1 C1 117.5(10) . . ?
N1 C1 C2 121.3(12) . . ?
N1 C1 C6 118.1(11) . . ?
C2 C1 C6 120.4(12) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(13) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(13) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(13) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.9(12) . . ?
N1 C5 C12 116.7(11) . . ?
C4 C5 C12 120.4(12) . . ?
C1 C6 H6A 108.8 . . ?
C1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C1 113.9(10) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 Dy1 114.1(8) . . ?
C8 C7 Dy1 75.6(7) . . ?
C8 C7 C6 126.1(12) . . ?
C11 C7 Dy1 73.9(7) . . ?
C11 C7 C6 127.4(12) . . ?
C11 C7 C8 106.4(11) . . ?
Dy1 C8 H8 118.1 . . ?
C7 C8 Dy1 73.2(7) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Dy1 74.8(8) . . ?
C9 C8 C7 108.2(12) . . ?
C9 C8 H8 125.9 . . ?
Dy1 C9 H9 117.5 . . ?
C8 C9 Dy1 74.7(7) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 Dy1 74.1(8) . . ?
C10 C9 C8 108.8(13) . . ?
C10 C9 H9 125.6 . . ?
Dy1 C10 H10 117.0 . . ?
C9 C10 Dy1 75.4(8) . . ?
C9 C10 H10 126.2 . . ?
C9 C10 C11 107.6(13) . . ?
C11 C10 Dy1 73.5(8) . . ?
C11 C10 H10 126.2 . . ?
Dy1 C11 H11 116.2 . . ?
C7 C11 Dy1 74.8(7) . . ?
C7 C11 H11 125.6 . . ?
C10 C11 Dy1 75.5(8) . . ?
C10 C11 C7 108.9(13) . . ?
C10 C11 H11 125.6 . . ?
C5 C12 H12A 108.6 . . ?
C5 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C5 114.7(12) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 Dy1 113.6(8) . . ?
C14 C13 Dy1 74.1(7) . . ?
C14 C13 C12 126.8(13) . . ?
C17 C13 Dy1 75.0(8) . . ?
C17 C13 C12 125.9(13) . . ?
C17 C13 C14 107.2(13) . . ?
Dy1 C14 H14 116.0 . . ?
C13 C14 Dy1 74.9(7) . . ?
C13 C14 H14 126.1 . . ?
C13 C14 C15 107.7(14) . . ?
C15 C14 Dy1 75.1(8) . . ?
C15 C14 H14 126.1 . . ?
Dy1 C15 H15 115.9 . . ?
C14 C15 Dy1 73.6(8) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 Dy1 76.7(8) . . ?
C16 C15 C14 108.2(14) . . ?
C16 C15 H15 125.9 . . ?
Dy1 C16 H16 119.4 . . ?
C15 C16 Dy1 73.3(8) . . ?
C15 C16 H16 126.1 . . ?
C15 C16 C17 107.8(14) . . ?
C17 C16 Dy1 73.1(8) . . ?
C17 C16 H16 126.1 . . ?
Dy1 C17 H17 115.8 . . ?
C13 C17 Dy1 74.3(8) . . ?
C13 C17 C16 109.0(13) . . ?
C13 C17 H17 125.5 . . ?
C16 C17 Dy1 76.3(9) . . ?
C16 C17 H17 125.5 . . ?
Cl2S C1S H1SA 107.6 . . ?
Cl2S C1S H1SB 107.6 . . ?
Cl3S C1S Cl2S 118.8(15) . . ?
Cl3S C1S H1SA 107.6 . . ?
Cl3S C1S H1SB 107.6 . . ?
H1SA C1S H1SB 107.0 . . ?

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 C1 C2 173.8(9) . . . . ?
Dy1 N1 C1 C6 -2.9(14) . . . . ?
Dy1 N1 C5 C4 -174.0(11) . . . . ?
Dy1 N1 C5 C12 4.7(16) . . . . ?
Dy1 C7 C8 C9 -67.2(9) . . . . ?
Dy1 C7 C11 C10 68.4(9) . . . . ?
Dy1 C8 C9 C10 -66.8(9) . . . . ?
Dy1 C9 C10 C11 -67.0(9) . . . . ?
Dy1 C10 C11 C7 -67.9(9) . . . . ?
Dy1 C13 C14 C15 -68.6(9) . . . . ?
Dy1 C13 C17 C16 69.1(10) . . . . ?
Dy1 C14 C15 C16 -69.6(10) . . . . ?
Dy1 C15 C16 C17 -65.4(10) . . . . ?
Dy1 C16 C17 C13 -67.8(10) . . . . ?
N1 C1 C2 C3 2(2) . . . . ?
N1 C1 C6 C7 -19.9(17) . . . . ?
N1 C5 C12 C13 19.3(19) . . . . ?
C1 N1 C5 C4 3.4(19) . . . . ?
C1 N1 C5 C12 -177.8(12) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C1 C6 C7 Dy1 32.0(14) . . . . ?
C1 C6 C7 C8 121.3(14) . . . . ?
C1 C6 C7 C11 -55.8(17) . . . . ?
C2 C1 C6 C7 163.3(12) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C3 C4 C5 C12 179.4(14) . . . . ?
C4 C5 C12 C13 -161.9(14) . . . . ?
C5 N1 C1 C2 -3.7(17) . . . . ?
C5 N1 C1 C6 179.6(12) . . . . ?
C5 C12 C13 Dy1 -32.4(16) . . . . ?
C5 C12 C13 C14 54.8(19) . . . . ?
C5 C12 C13 C17 -120.6(15) . . . . ?
C6 C1 C2 C3 179.1(13) . . . . ?
C6 C7 C8 Dy1 -109.6(12) . . . . ?
C6 C7 C8 C9 -176.7(11) . . . . ?
C6 C7 C11 Dy1 108.4(12) . . . . ?
C6 C7 C11 C10 176.8(12) . . . . ?
C7 C8 C9 Dy1 66.1(9) . . . . ?
C7 C8 C9 C10 -0.7(15) . . . . ?
C8 C7 C11 Dy1 -69.2(8) . . . . ?
C8 C7 C11 C10 -0.7(14) . . . . ?
C8 C9 C10 Dy1 67.3(9) . . . . ?
C8 C9 C10 C11 0.3(15) . . . . ?
C9 C10 C11 Dy1 68.2(9) . . . . ?
C9 C10 C11 C7 0.3(15) . . . . ?
C11 C7 C8 Dy1 68.0(8) . . . . ?
C11 C7 C8 C9 0.9(14) . . . . ?
C12 C13 C14 Dy1 -107.8(13) . . . . ?
C12 C13 C14 C15 -176.4(12) . . . . ?
C12 C13 C17 Dy1 108.5(13) . . . . ?
C12 C13 C17 C16 177.7(12) . . . . ?
C13 C14 C15 Dy1 68.4(9) . . . . ?
C13 C14 C15 C16 -1.1(15) . . . . ?
C14 C13 C17 Dy1 -67.7(9) . . . . ?
C14 C13 C17 C16 1.5(16) . . . . ?
C14 C15 C16 Dy1 67.4(10) . . . . ?
C14 C15 C16 C17 2.0(16) . . . . ?
C15 C16 C17 Dy1 65.6(10) . . . . ?
C15 C16 C17 C13 -2.2(16) . . . . ?
C17 C13 C14 Dy1 68.3(9) . . . . ?
C17 C13 C14 C15 -0.2(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.479(2)
2 0.521(2)

####################################################################### 
# 
# 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_cpb013
_database_code_depnum_ccdc_archive 'CCDC 1539710'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-03-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H23 Dy F3 N O4 S'
_chemical_formula_sum            'C22 H23 Dy F3 N O4 S'
_chemical_formula_weight         616.97
_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'
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'
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      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                   8.2141(3)
_cell_length_b                   11.0008(4)
_cell_length_c                   12.1504(5)
_cell_angle_alpha                82.426(2)
_cell_angle_beta                 78.374(2)
_cell_angle_gamma                88.147(2)
_cell_volume                     1066.00(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.622
_cell_measurement_theta_min      2.700
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    3.659
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.5659.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.137
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            82205
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.644
_diffrn_reflns_theta_min         1.725
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4702
_reflns_number_total             4962
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0149
_refine_ls_restrained_S_all      1.114
_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)+(0.0181P)²+0.7912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0374
_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:
 C18(H18A,H18B), C20(H20A,H20B), C6(H6A,H6B), C12(H12A,H12B), C19(H19A,H19B),
 C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C10(H10), C11(H11), C8(H8), C4(H4), C15(H15), C14(H14), C9(H9),
 C16(H16), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.62767(2) 0.84968(2) 0.28322(2) 0.01429(3) Uani 1 1 d . . . . .
S1 S 0.72265(6) 0.52363(4) 0.29315(4) 0.02004(10) Uani 1 1 d . . . . .
F1 F 0.84869(17) 0.52905(12) 0.07788(10) 0.0311(3) Uani 1 1 d . . . . .
F2 F 0.87531(17) 0.35620(11) 0.17729(12) 0.0324(3) Uani 1 1 d . . . . .
F3 F 1.02986(16) 0.50720(13) 0.18424(13) 0.0345(3) Uani 1 1 d . . . . .
O4 O 0.73098(16) 0.80062(13) 0.46013(11) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.75114(18) 0.65564(12) 0.27979(12) 0.0217(3) Uani 1 1 d . . . . .
O2 O 0.56773(19) 0.49182(15) 0.26851(15) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.7685(2) 0.45937(15) 0.39233(14) 0.0347(4) Uani 1 1 d . . . . .
N1 N 0.5849(2) 0.77314(14) 0.10306(14) 0.0180(3) Uani 1 1 d . . . . .
C5 C 0.4428(3) 0.71826(18) 0.09815(18) 0.0213(4) Uani 1 1 d . . . . .
C17 C 0.3286(2) 0.92384(19) 0.26239(18) 0.0213(4) Uani 1 1 d . . . . .
H17 H 0.3203 0.9724 0.1930 0.026 Uiso 1 1 calc R . . . .
C10 C 0.8526(3) 1.02725(18) 0.25907(18) 0.0225(4) Uani 1 1 d . . . . .
H10 H 0.8845 1.0485 0.3250 0.027 Uiso 1 1 calc R . . . .
C18 C 0.6556(3) 0.70192(19) 0.54613(17) 0.0212(4) Uani 1 1 d . . . . .
H18A H 0.6001 0.6425 0.5115 0.025 Uiso 1 1 calc R . . . .
H18B H 0.5721 0.7354 0.6055 0.025 Uiso 1 1 calc R . . . .
C11 C 0.9250(2) 0.93423(18) 0.19455(18) 0.0213(4) Uani 1 1 d . . . . .
H11 H 1.0144 0.8820 0.2097 0.026 Uiso 1 1 calc R . . . .
C7 C 0.8423(2) 0.93217(18) 0.10437(17) 0.0200(4) Uani 1 1 d . . . . .
C20 C 0.9190(2) 0.7452(2) 0.58275(18) 0.0244(4) Uani 1 1 d . . . . .
H20A H 0.8860 0.7990 0.6428 0.029 Uiso 1 1 calc R . . . .
H20B H 1.0333 0.7141 0.5834 0.029 Uiso 1 1 calc R . . . .
C8 C 0.7183(2) 1.02446(18) 0.11300(17) 0.0206(4) Uani 1 1 d . . . . .
H8 H 0.6433 1.0438 0.0630 0.025 Uiso 1 1 calc R . . . .
C22 C 0.8781(2) 0.47687(18) 0.17684(18) 0.0218(4) Uani 1 1 d . . . . .
C4 C 0.4234(3) 0.6695(2) 0.0019(2) 0.0295(5) Uani 1 1 d . . . . .
H4 H 0.3227 0.6302 0.0005 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8688(3) 0.8415(2) 0.02031(18) 0.0243(4) Uani 1 1 d . . . . .
H6A H 0.9467 0.7769 0.0428 0.029 Uiso 1 1 calc R . . . .
H6B H 0.9209 0.8838 -0.0550 0.029 Uiso 1 1 calc R . . . .
C15 C 0.3573(2) 0.8676(2) 0.44438(19) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.3714 0.8712 0.5196 0.034 Uiso 1 1 calc R . . . .
C1 C 0.7099(3) 0.78236(18) 0.01122(17) 0.0209(4) Uani 1 1 d . . . . .
C13 C 0.3205(2) 0.79491(18) 0.28391(17) 0.0199(4) Uani 1 1 d . . . . .
C12 C 0.3055(2) 0.70828(19) 0.20151(19) 0.0243(4) Uani 1 1 d . . . . .
H12A H 0.1979 0.7236 0.1770 0.029 Uiso 1 1 calc R . . . .
H12B H 0.3037 0.6234 0.2407 0.029 Uiso 1 1 calc R . . . .
C14 C 0.3389(2) 0.7603(2) 0.39646(18) 0.0251(4) Uani 1 1 d . . . . .
H14 H 0.3389 0.6787 0.4336 0.030 Uiso 1 1 calc R . . . .
C9 C 0.7248(3) 1.08262(18) 0.20813(18) 0.0225(4) Uani 1 1 d . . . . .
H9 H 0.6551 1.1480 0.2336 0.027 Uiso 1 1 calc R . . . .
C19 C 0.7962(3) 0.6406(2) 0.59611(19) 0.0265(4) Uani 1 1 d . . . . .
H19A H 0.8461 0.5731 0.5538 0.032 Uiso 1 1 calc R . . . .
H19B H 0.7580 0.6080 0.6768 0.032 Uiso 1 1 calc R . . . .
C16 C 0.3511(2) 0.9680(2) 0.3617(2) 0.0267(5) Uani 1 1 d . . . . .
H16 H 0.3605 1.0517 0.3710 0.032 Uiso 1 1 calc R . . . .
C21 C 0.9043(3) 0.8109(2) 0.46775(19) 0.0318(5) Uani 1 1 d . . . . .
H21A H 0.9359 0.8981 0.4609 0.038 Uiso 1 1 calc R . . . .
H21B H 0.9777 0.7721 0.4068 0.038 Uiso 1 1 calc R . . . .
C2 C 0.6953(3) 0.7368(2) -0.08732(18) 0.0286(5) Uani 1 1 d . . . . .
H2 H 0.7838 0.7455 -0.1515 0.034 Uiso 1 1 calc R . . . .
C3 C 0.5506(3) 0.6786(2) -0.0912(2) 0.0333(5) Uani 1 1 d . . . . .
H3 H 0.5392 0.6452 -0.1575 0.040 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 O4 2.4560(13) . ?
Dy1 O1 2.3352(14) . ?
Dy1 N1 2.5375(16) . ?
Dy1 C17 2.6135(19) . ?
Dy1 C10 2.6794(19) . ?
Dy1 C11 2.6103(19) . ?
Dy1 C7 2.5872(19) . ?
Dy1 C8 2.6368(19) . ?
Dy1 C15 2.669(2) . ?
Dy1 C13 2.6109(18) . ?
Dy1 C14 2.639(2) . ?
Dy1 C16 2.650(2) . ?
S1 O1 1.4610(14) . ?
S1 O2 1.4288(16) . ?
S1 O3 1.4265(16) . ?
S1 C22 1.821(2) . ?
F1 C22 1.327(2) . ?
F2 C22 1.328(2) . ?
F3 C22 1.324(2) . ?
O4 C18 1.462(2) . ?
O4 C21 1.454(2) . ?
N1 C5 1.347(2) . ?
N1 C1 1.351(3) . ?
C5 C4 1.388(3) . ?
C5 C12 1.504(3) . ?
C17 H17 0.9500 . ?
C17 C13 1.409(3) . ?
C17 C16 1.405(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.414(3) . ?
C10 C9 1.406(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.511(3) . ?
C11 H11 0.9500 . ?
C11 C7 1.404(3) . ?
C7 C8 1.413(3) . ?
C7 C6 1.500(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.525(3) . ?
C20 C21 1.512(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.371(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C1 1.507(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.408(3) . ?
C15 C16 1.399(3) . ?
C1 C2 1.386(3) . ?
C13 C12 1.495(3) . ?
C13 C14 1.407(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C16 H16 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9500 . ?

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 N1 146.14(5) . . ?
O4 Dy1 C17 126.99(6) . . ?
O4 Dy1 C10 79.24(5) . . ?
O4 Dy1 C11 85.96(6) . . ?
O4 Dy1 C7 116.82(5) . . ?
O4 Dy1 C8 129.87(5) . . ?
O4 Dy1 C15 76.31(6) . . ?
O4 Dy1 C13 118.23(5) . . ?
O4 Dy1 C14 87.16(6) . . ?
O4 Dy1 C16 99.07(6) . . ?
O1 Dy1 O4 72.99(5) . . ?
O1 Dy1 N1 73.28(5) . . ?
O1 Dy1 C17 130.83(6) . . ?
O1 Dy1 C10 112.07(6) . . ?
O1 Dy1 C11 85.71(6) . . ?
O1 Dy1 C7 90.03(6) . . ?
O1 Dy1 C8 120.33(6) . . ?
O1 Dy1 C15 115.95(6) . . ?
O1 Dy1 C13 100.34(6) . . ?
O1 Dy1 C14 92.91(6) . . ?
O1 Dy1 C16 143.62(6) . . ?
N1 Dy1 C17 75.31(6) . . ?
N1 Dy1 C10 116.64(6) . . ?
N1 Dy1 C11 94.41(6) . . ?
N1 Dy1 C7 65.99(6) . . ?
N1 Dy1 C8 71.73(6) . . ?
N1 Dy1 C15 116.74(6) . . ?
N1 Dy1 C13 65.62(6) . . ?
N1 Dy1 C14 91.67(6) . . ?
N1 Dy1 C16 106.27(6) . . ?
C17 Dy1 C10 115.57(6) . . ?
C17 Dy1 C8 83.09(6) . . ?
C17 Dy1 C15 50.96(7) . . ?
C17 Dy1 C14 51.30(7) . . ?
C17 Dy1 C16 30.96(6) . . ?
C11 Dy1 C17 133.73(6) . . ?
C11 Dy1 C10 30.98(7) . . ?
C11 Dy1 C8 51.30(6) . . ?
C11 Dy1 C15 145.52(7) . . ?
C11 Dy1 C13 155.81(7) . . ?
C11 Dy1 C14 173.09(6) . . ?
C11 Dy1 C16 129.88(7) . . ?
C7 Dy1 C17 110.29(6) . . ?
C7 Dy1 C10 51.40(6) . . ?
C7 Dy1 C11 31.33(6) . . ?
C7 Dy1 C8 31.38(6) . . ?
C7 Dy1 C15 153.86(7) . . ?
C7 Dy1 C13 124.64(6) . . ?
C7 Dy1 C14 155.56(7) . . ?
C7 Dy1 C16 123.79(7) . . ?
C8 Dy1 C10 50.65(6) . . ?
C8 Dy1 C15 122.64(7) . . ?
C8 Dy1 C14 134.32(6) . . ?
C8 Dy1 C16 92.41(7) . . ?
C15 Dy1 C10 115.37(7) . . ?
C13 Dy1 C17 31.30(6) . . ?
C13 Dy1 C10 146.87(6) . . ?
C13 Dy1 C8 106.94(6) . . ?
C13 Dy1 C15 51.13(7) . . ?
C13 Dy1 C14 31.09(6) . . ?
C13 Dy1 C16 51.26(6) . . ?
C14 Dy1 C10 146.12(7) . . ?
C14 Dy1 C15 30.76(7) . . ?
C14 Dy1 C16 50.82(7) . . ?
C16 Dy1 C10 100.68(7) . . ?
C16 Dy1 C15 30.48(7) . . ?
O1 S1 C22 101.51(9) . . ?
O2 S1 O1 113.79(9) . . ?
O2 S1 C22 104.34(10) . . ?
O3 S1 O1 113.51(9) . . ?
O3 S1 O2 117.07(11) . . ?
O3 S1 C22 104.29(10) . . ?
C18 O4 Dy1 120.37(11) . . ?
C21 O4 Dy1 123.71(12) . . ?
C21 O4 C18 108.37(15) . . ?
S1 O1 Dy1 145.80(9) . . ?
C5 N1 Dy1 121.53(13) . . ?
C5 N1 C1 118.89(17) . . ?
C1 N1 Dy1 119.51(12) . . ?
N1 C5 C4 121.5(2) . . ?
N1 C5 C12 118.08(17) . . ?
C4 C5 C12 120.41(19) . . ?
Dy1 C17 H17 115.9 . . ?
C13 C17 Dy1 74.25(11) . . ?
C13 C17 H17 126.0 . . ?
C16 C17 Dy1 75.97(11) . . ?
C16 C17 H17 126.0 . . ?
C16 C17 C13 107.94(19) . . ?
Dy1 C10 H10 118.5 . . ?
C11 C10 Dy1 71.81(11) . . ?
C11 C10 H10 126.2 . . ?
C9 C10 Dy1 75.41(11) . . ?
C9 C10 H10 126.2 . . ?
C9 C10 C11 107.68(18) . . ?
O4 C18 H18A 110.5 . . ?
O4 C18 H18B 110.5 . . ?
O4 C18 C19 106.06(16) . . ?
H18A C18 H18B 108.7 . . ?
C19 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
Dy1 C11 H11 115.7 . . ?
C10 C11 Dy1 77.21(11) . . ?
C10 C11 H11 125.8 . . ?
C7 C11 Dy1 73.43(11) . . ?
C7 C11 C10 108.39(18) . . ?
C7 C11 H11 125.8 . . ?
C11 C7 Dy1 75.24(11) . . ?
C11 C7 C8 107.49(18) . . ?
C11 C7 C6 126.57(19) . . ?
C8 C7 Dy1 76.25(11) . . ?
C8 C7 C6 125.72(19) . . ?
C6 C7 Dy1 110.41(12) . . ?
H20A C20 H20B 109.3 . . ?
C19 C20 H20A 111.5 . . ?
C19 C20 H20B 111.5 . . ?
C21 C20 H20A 111.5 . . ?
C21 C20 H20B 111.5 . . ?
C21 C20 C19 101.22(17) . . ?
Dy1 C8 H8 116.8 . . ?
C7 C8 Dy1 72.38(11) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 Dy1 77.01(11) . . ?
C9 C8 C7 108.34(18) . . ?
C9 C8 H8 125.8 . . ?
F1 C22 S1 110.77(14) . . ?
F1 C22 F2 107.74(17) . . ?
F2 C22 S1 110.48(14) . . ?
F3 C22 S1 111.56(14) . . ?
F3 C22 F1 108.25(17) . . ?
F3 C22 F2 107.89(17) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C7 C6 C1 112.94(17) . . ?
H6A C6 H6B 107.8 . . ?
C1 C6 H6A 109.0 . . ?
C1 C6 H6B 109.0 . . ?
Dy1 C15 H15 118.5 . . ?
C14 C15 Dy1 73.43(12) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 Dy1 74.01(12) . . ?
C16 C15 H15 126.0 . . ?
C16 C15 C14 107.91(19) . . ?
N1 C1 C6 117.62(17) . . ?
N1 C1 C2 121.6(2) . . ?
C2 C1 C6 120.73(19) . . ?
C17 C13 Dy1 74.45(11) . . ?
C17 C13 C12 126.97(19) . . ?
C12 C13 Dy1 113.32(13) . . ?
C14 C13 Dy1 75.56(11) . . ?
C14 C13 C17 107.69(18) . . ?
C14 C13 C12 125.25(19) . . ?
C5 C12 H12A 108.7 . . ?
C5 C12 H12B 108.7 . . ?
C13 C12 C5 114.29(16) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
Dy1 C14 H14 116.9 . . ?
C15 C14 Dy1 75.81(12) . . ?
C15 C14 H14 125.9 . . ?
C13 C14 Dy1 73.35(11) . . ?
C13 C14 C15 108.12(19) . . ?
C13 C14 H14 125.9 . . ?
Dy1 C9 H9 119.2 . . ?
C10 C9 Dy1 74.25(11) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 Dy1 72.49(11) . . ?
C8 C9 C10 108.10(19) . . ?
C8 C9 H9 126.0 . . ?
C18 C19 C20 102.63(16) . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
H19A C19 H19B 109.2 . . ?
Dy1 C16 H16 117.5 . . ?
C17 C16 Dy1 73.07(11) . . ?
C17 C16 H16 125.8 . . ?
C15 C16 Dy1 75.51(12) . . ?
C15 C16 C17 108.3(2) . . ?
C15 C16 H16 125.8 . . ?
O4 C21 C20 105.87(16) . . ?
O4 C21 H21A 110.6 . . ?
O4 C21 H21B 110.6 . . ?
C20 C21 H21A 110.6 . . ?
C20 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?

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 C18 C19 143.16(13) . . . . ?
Dy1 O4 C21 C20 -167.26(13) . . . . ?
Dy1 N1 C5 C4 -175.90(15) . . . . ?
Dy1 N1 C5 C12 2.7(2) . . . . ?
Dy1 N1 C1 C6 -1.5(2) . . . . ?
Dy1 N1 C1 C2 176.98(15) . . . . ?
Dy1 C17 C13 C12 -107.76(19) . . . . ?
Dy1 C17 C13 C14 68.88(13) . . . . ?
Dy1 C17 C16 C15 -67.89(14) . . . . ?
Dy1 C10 C11 C7 67.44(13) . . . . ?
Dy1 C10 C9 C8 -65.10(14) . . . . ?
Dy1 C11 C7 C8 70.08(13) . . . . ?
Dy1 C11 C7 C6 -104.69(19) . . . . ?
Dy1 C7 C8 C9 69.28(14) . . . . ?
Dy1 C7 C6 C1 40.7(2) . . . . ?
Dy1 C8 C9 C10 66.26(14) . . . . ?
Dy1 C15 C14 C13 -66.81(14) . . . . ?
Dy1 C15 C16 C17 66.27(14) . . . . ?
Dy1 C13 C12 C5 -29.8(2) . . . . ?
Dy1 C13 C14 C15 68.46(14) . . . . ?
O4 C18 C19 C20 29.4(2) . . . . ?
O1 S1 C22 F1 -62.83(15) . . . . ?
O1 S1 C22 F2 177.86(14) . . . . ?
O1 S1 C22 F3 57.85(16) . . . . ?
O2 S1 O1 Dy1 26.76(19) . . . . ?
O2 S1 C22 F1 55.66(16) . . . . ?
O2 S1 C22 F2 -63.66(16) . . . . ?
O2 S1 C22 F3 176.33(15) . . . . ?
O3 S1 O1 Dy1 -110.47(16) . . . . ?
O3 S1 C22 F1 179.01(14) . . . . ?
O3 S1 C22 F2 59.69(16) . . . . ?
O3 S1 C22 F3 -60.32(17) . . . . ?
N1 C5 C4 C3 -0.9(3) . . . . ?
N1 C5 C12 C13 18.9(3) . . . . ?
N1 C1 C2 C3 -1.2(3) . . . . ?
C5 N1 C1 C6 -178.57(17) . . . . ?
C5 N1 C1 C2 -0.1(3) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
C17 C13 C12 C5 57.9(3) . . . . ?
C17 C13 C14 Dy1 -68.12(13) . . . . ?
C17 C13 C14 C15 0.3(2) . . . . ?
C10 C11 C7 Dy1 -69.98(14) . . . . ?
C10 C11 C7 C8 0.1(2) . . . . ?
C10 C11 C7 C6 -174.67(18) . . . . ?
C18 O4 C21 C20 -17.7(2) . . . . ?
C11 C10 C9 Dy1 65.07(13) . . . . ?
C11 C10 C9 C8 0.0(2) . . . . ?
C11 C7 C8 Dy1 -69.39(13) . . . . ?
C11 C7 C8 C9 -0.1(2) . . . . ?
C11 C7 C6 C1 127.1(2) . . . . ?
C7 C8 C9 Dy1 -66.18(13) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C7 C6 C1 N1 -27.3(3) . . . . ?
C7 C6 C1 C2 154.12(19) . . . . ?
C8 C7 C6 C1 -46.7(3) . . . . ?
C22 S1 O1 Dy1 138.23(15) . . . . ?
C4 C5 C12 C13 -162.47(19) . . . . ?
C6 C7 C8 Dy1 105.43(18) . . . . ?
C6 C7 C8 C9 174.71(18) . . . . ?
C6 C1 C2 C3 177.3(2) . . . . ?
C1 N1 C5 C4 1.1(3) . . . . ?
C1 N1 C5 C12 179.66(17) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C13 C17 C16 Dy1 67.98(13) . . . . ?
C13 C17 C16 C15 0.1(2) . . . . ?
C12 C5 C4 C3 -179.4(2) . . . . ?
C12 C13 C14 Dy1 108.58(19) . . . . ?
C12 C13 C14 C15 177.05(18) . . . . ?
C14 C15 C16 Dy1 -66.14(14) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C14 C13 C12 C5 -118.2(2) . . . . ?
C9 C10 C11 Dy1 -67.48(14) . . . . ?
C9 C10 C11 C7 0.0(2) . . . . ?
C19 C20 C21 O4 35.3(2) . . . . ?
C16 C17 C13 Dy1 -69.14(14) . . . . ?
C16 C17 C13 C12 -176.90(18) . . . . ?
C16 C17 C13 C14 -0.3(2) . . . . ?
C16 C15 C14 Dy1 66.53(14) . . . . ?
C16 C15 C14 C13 -0.3(2) . . . . ?
C21 O4 C18 C19 -7.6(2) . . . . ?
C21 C20 C19 C18 -39.0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_cpb011
_database_code_depnum_ccdc_archive 'CCDC 1539709'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT094_cpb011              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.58 Report
RESPONSE: The crystal used was of poor quality with satellite crystal. 
Presence of heavier atoms and poor absorption correction resulted
in high residual density near heavy Dy
;
_vrf_PLAT930_cpb011              
;
PROBLEM: Check Twin Law ( 0 0  1)[ 0 0  1] Estimated BASF       0.16       
RESPONSE: Yes, it is used with a BASF of 0.0132(6)
;
# end Validation Reply Form






_audit_creation_date             2017-03-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H15 Dy F3 N O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H34 Cl4 Dy2 F6 N2 O6 S2'
_chemical_formula_weight         1259.59
_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'
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'
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      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                   12.2590(8)
_cell_length_b                   13.0284(9)
_cell_length_c                   13.7514(10)
_cell_angle_alpha                92.254(4)
_cell_angle_beta                 90.145(4)
_cell_angle_gamma                107.140(4)
_cell_volume                     2096.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      21.786
_cell_measurement_theta_min      2.965
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    3.966
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1174 before and 0.0891 after correction.
The Ratio of minimum to maximum transmission is 0.5687.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            122841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.482
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6104
_reflns_number_total             7353
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         6.411
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.081
_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)+(0.0667P)²+62.2040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1690
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9868(6) 0.0132(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C6B(H6BA,H6BB), C12B(H12C,H12D), C1S(H1SA,H1SB),
 C2S(H2SA,H2SB)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C2B(H2B), C3B(H3B), C4B(H4B), C8B(H8B), C9B(H9B),
  C10B(H10B), C11B(H11B), C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.48727(4) 0.72108(4) -0.04789(4) 0.01873(16) Uani 1 1 d . . . . .
S1 S 0.5683(3) 0.5602(2) 0.1448(2) 0.0229(6) Uani 1 1 d . . . . .
F1 F 0.3755(8) 0.5443(9) 0.2290(7) 0.061(3) Uani 1 1 d . . . . .
F2 F 0.5037(7) 0.5242(7) 0.3237(5) 0.0401(19) Uani 1 1 d . . . . .
F3 F 0.5117(11) 0.6807(7) 0.2778(6) 0.062(3) Uani 1 1 d . . . . .
O1 O 0.5293(10) 0.6181(8) 0.0727(7) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.5285(8) 0.4466(7) 0.1265(6) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.6826(8) 0.6011(10) 0.1729(8) 0.051(3) Uani 1 1 d . . . . .
N1 N 0.5432(8) 0.8464(8) 0.1040(7) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.6546(10) 0.9015(10) 0.1214(8) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.6865(12) 0.9659(10) 0.2035(9) 0.030(3) Uani 1 1 d . . . . .
H2 H 0.7649 1.0034 0.2149 0.036 Uiso 1 1 calc R . . . .
C3 C 0.6070(13) 0.9770(11) 0.2694(9) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.6291 1.0217 0.3267 0.039 Uiso 1 1 calc R . . . .
C4 C 0.4946(12) 0.9221(11) 0.2510(9) 0.030(3) Uani 1 1 d . . . . .
H4 H 0.4378 0.9280 0.2960 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4637(11) 0.8579(9) 0.1670(8) 0.023(3) Uani 1 1 d . . . . .
C6 C 0.7378(10) 0.8831(11) 0.0503(10) 0.031(3) Uani 1 1 d . . . . .
H6A H 0.7678 0.8258 0.0740 0.037 Uiso 1 1 calc R . . . .
H6B H 0.8028 0.9496 0.0486 0.037 Uiso 1 1 calc R . . . .
C7 C 0.6936(9) 0.8522(10) -0.0515(8) 0.024(3) Uani 1 1 d . . . . .
C8 C 0.6248(11) 0.9020(10) -0.1027(10) 0.030(3) Uani 1 1 d . . . . .
H8 H 0.6065 0.9651 -0.0815 0.036 Uiso 1 1 calc R . . . .
C9 C 0.5868(11) 0.8410(11) -0.1926(9) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.5392 0.8560 -0.2413 0.037 Uiso 1 1 calc R . . . .
C10 C 0.6342(12) 0.7550(11) -0.1938(9) 0.032(3) Uani 1 1 d . . . . .
H10 H 0.6249 0.7012 -0.2445 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6983(10) 0.7623(10) -0.1066(9) 0.027(3) Uani 1 1 d . . . . .
H11 H 0.7382 0.7134 -0.0888 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3400(10) 0.7972(10) 0.1462(9) 0.024(2) Uani 1 1 d . . . . .
H12A H 0.3171 0.7354 0.1891 0.028 Uiso 1 1 calc R . . . .
H12B H 0.2926 0.8450 0.1627 0.028 Uiso 1 1 calc R . . . .
C13 C 0.3153(10) 0.7561(9) 0.0418(9) 0.022(2) Uani 1 1 d . . . . .
C14 C 0.3302(11) 0.8212(11) -0.0401(9) 0.029(3) Uani 1 1 d . . . . .
H14 H 0.3553 0.8975 -0.0389 0.034 Uiso 1 1 calc R . . . .
C15 C 0.3006(11) 0.7509(11) -0.1251(9) 0.029(3) Uani 1 1 d . . . . .
H15 H 0.3037 0.7719 -0.1907 0.035 Uiso 1 1 calc R . . . .
C16 C 0.2664(11) 0.6463(11) -0.0935(10) 0.034(3) Uani 1 1 d . . . . .
H16 H 0.2413 0.5832 -0.1346 0.040 Uiso 1 1 calc R . . . .
C17 C 0.2750(10) 0.6485(10) 0.0086(9) 0.028(3) Uani 1 1 d . . . . .
H17 H 0.2567 0.5876 0.0480 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4851(11) 0.5767(11) 0.2504(9) 0.029(3) Uani 1 1 d . . . . .
Dy1B Dy -0.04985(4) 0.71400(4) 0.53101(4) 0.01912(16) Uani 1 1 d . . . . .
S1B S 0.1102(2) 0.5666(2) 0.3780(2) 0.0219(6) Uani 1 1 d . . . . .
F1B F 0.0831(7) 0.6631(6) 0.2220(5) 0.0363(18) Uani 1 1 d . . . . .
F2B F 0.1201(8) 0.5136(7) 0.1953(6) 0.045(2) Uani 1 1 d . . . . .
F3B F -0.0480(7) 0.5150(7) 0.2423(6) 0.045(2) Uani 1 1 d . . . . .
O1B O 0.0299(8) 0.6108(7) 0.4292(6) 0.031(2) Uani 1 1 d . . . . .
O2B O 0.2260(8) 0.6318(8) 0.3808(7) 0.039(2) Uani 1 1 d . . . . .
O3B O 0.0922(8) 0.4545(7) 0.3945(6) 0.029(2) Uani 1 1 d . . . . .
N1B N 0.0347(8) 0.8350(8) 0.3923(8) 0.025(2) Uani 1 1 d . . . . .
C1B C 0.1455(10) 0.8997(10) 0.3985(10) 0.026(3) Uani 1 1 d . . . . .
C2B C 0.1942(11) 0.9673(10) 0.3265(10) 0.032(3) Uani 1 1 d . . . . .
H2B H 0.2703 1.0130 0.3342 0.038 Uiso 1 1 calc R . . . .
C3B C 0.1330(12) 0.9688(10) 0.2433(10) 0.031(3) Uani 1 1 d . . . . .
H3B H 0.1669 1.0128 0.1915 0.038 Uiso 1 1 calc R . . . .
C4B C 0.0214(12) 0.9052(11) 0.2365(9) 0.031(3) Uani 1 1 d . . . . .
H4B H -0.0234 0.9064 0.1803 0.037 Uiso 1 1 calc R . . . .
C5B C -0.0262(11) 0.8388(10) 0.3126(9) 0.024(3) Uani 1 1 d . . . . .
C6B C 0.2144(10) 0.8938(10) 0.4886(10) 0.030(3) Uani 1 1 d . . . . .
H6BA H 0.2610 0.8449 0.4738 0.036 Uiso 1 1 calc R . . . .
H6BB H 0.2675 0.9661 0.5044 0.036 Uiso 1 1 calc R . . . .
C7B C 0.1447(9) 0.8558(10) 0.5760(9) 0.024(3) Uani 1 1 d . . . . .
C8B C -0.2454(10) 0.6325(10) 0.4367(10) 0.027(3) Uani 1 1 d . . . . .
H8B H -0.2546 0.5680 0.3986 0.032 Uiso 1 1 calc R . . . .
C9B C 0.0096(13) 0.8346(11) 0.6950(9) 0.034(3) Uani 1 1 d . . . . .
H9B H -0.0490 0.8455 0.7356 0.041 Uiso 1 1 calc R . . . .
C10B C 0.0626(13) 0.7528(11) 0.7023(10) 0.036(3) Uani 1 1 d . . . . .
H10B H 0.0456 0.6984 0.7487 0.043 Uiso 1 1 calc R . . . .
C11B C 0.1445(12) 0.7654(11) 0.6298(10) 0.033(3) Uani 1 1 d . . . . .
H11B H 0.1922 0.7205 0.6184 0.039 Uiso 1 1 calc R . . . .
C12B C -0.1467(11) 0.7691(11) 0.3069(10) 0.030(3) Uani 1 1 d . . . . .
H12C H -0.1500 0.7025 0.2683 0.036 Uiso 1 1 calc R . . . .
H12D H -0.1931 0.8070 0.2721 0.036 Uiso 1 1 calc R . . . .
C13B C -0.1983(9) 0.7393(9) 0.4050(9) 0.022(2) Uani 1 1 d . . . . .
C14B C -0.2015(10) 0.8081(11) 0.4841(10) 0.030(3) Uani 1 1 d . . . . .
H14B H -0.1747 0.8844 0.4843 0.036 Uiso 1 1 calc R . . . .
C15B C -0.2495(11) 0.7484(11) 0.5623(10) 0.032(3) Uani 1 1 d . . . . .
H15B H -0.2624 0.7765 0.6246 0.038 Uiso 1 1 calc R . . . .
C16B C -0.2757(10) 0.6403(11) 0.5342(10) 0.031(3) Uani 1 1 d . . . . .
H16B H -0.3085 0.5816 0.5743 0.037 Uiso 1 1 calc R . . . .
C17B C 0.0596(10) 0.8976(9) 0.6164(8) 0.022(2) Uani 1 1 d . . . . .
H17B H 0.0395 0.9579 0.5943 0.027 Uiso 1 1 calc R . . . .
C18B C 0.0636(12) 0.5631(11) 0.2513(9) 0.030(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4911(3) 0.1255(3) 0.4773(3) 0.0368(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5861(3) 0.3327(3) 0.3931(3) 0.0461(9) Uani 1 1 d . . . . .
C1S C 0.5306(11) 0.2666(11) 0.4990(10) 0.033(3) Uani 1 1 d . . . . .
H1SA H 0.4631 0.2882 0.5199 0.039 Uiso 1 1 calc R . . . .
H1SB H 0.5888 0.2877 0.5519 0.039 Uiso 1 1 calc R . . . .
Cl3 Cl 0.9097(4) 0.6501(3) 0.0330(3) 0.0559(11) Uani 1 1 d . . . . .
Cl4 Cl 1.0135(3) 0.8643(3) -0.0365(3) 0.0424(8) Uani 1 1 d . . . . .
C2S C 1.0359(14) 0.7427(14) -0.0062(13) 0.052(4) Uani 1 1 d . . . . .
H2SA H 1.0947 0.7566 0.0460 0.062 Uiso 1 1 calc R . . . .
H2SB H 1.0648 0.7113 -0.0638 0.062 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 2.322(9) . ?
Dy1 O2 2.354(8) 2_665 ?
Dy1 N1 2.562(9) . ?
Dy1 C7 2.604(11) . ?
Dy1 C8 2.602(12) . ?
Dy1 C9 2.650(12) . ?
Dy1 C11 2.619(12) . ?
Dy1 C13 2.591(11) . ?
Dy1 C14 2.625(12) . ?
Dy1 C15 2.657(12) . ?
Dy1 C16 2.657(13) . ?
Dy1 C17 2.624(12) . ?
S1 O1 1.432(10) . ?
S1 O2 1.428(9) . ?
S1 O3 1.392(10) . ?
S1 C18 1.818(13) . ?
F1 C18 1.313(17) . ?
F2 C18 1.296(14) . ?
F3 C18 1.335(16) . ?
O2 Dy1 2.354(8) 2_665 ?
N1 C1 1.358(15) . ?
N1 C5 1.343(16) . ?
C1 C2 1.364(17) . ?
C1 C6 1.478(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(17) . ?
C5 C12 1.510(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.496(18) . ?
C7 C8 1.408(18) . ?
C7 C11 1.386(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.441(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(19) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.510(17) . ?
C13 C14 1.416(17) . ?
C13 C17 1.399(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.433(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.39(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.406(19) . ?
C17 H17 0.9500 . ?
Dy1B O1B 2.315(8) . ?
Dy1B O3B 2.376(8) 2_566 ?
Dy1B N1B 2.546(10) . ?
Dy1B C7B 2.606(11) . ?
Dy1B C8B 2.633(12) . ?
Dy1B C9B 2.670(13) . ?
Dy1B C11B 2.635(13) . ?
Dy1B C13B 2.609(11) . ?
Dy1B C14B 2.603(12) . ?
Dy1B C15B 2.648(13) . ?
Dy1B C16B 2.651(12) . ?
Dy1B C17B 2.604(12) . ?
S1B O1B 1.449(9) . ?
S1B O2B 1.422(10) . ?
S1B O3B 1.439(9) . ?
S1B C18B 1.828(13) . ?
F1B C18B 1.332(15) . ?
F2B C18B 1.310(15) . ?
F3B C18B 1.329(16) . ?
O3B Dy1B 2.376(8) 2_566 ?
N1B C1B 1.371(15) . ?
N1B C5B 1.335(16) . ?
C1B C2B 1.369(18) . ?
C1B C6B 1.515(18) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.37(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.376(19) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.400(18) . ?
C5B C12B 1.488(18) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.490(18) . ?
C7B C11B 1.415(18) . ?
C7B C17B 1.417(17) . ?
C8B H8B 0.9500 . ?
C8B C13B 1.426(17) . ?
C8B C16B 1.401(19) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.409(19) . ?
C9B C17B 1.412(18) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.40(2) . ?
C11B H11B 0.9500 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.508(18) . ?
C13B C14B 1.390(18) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.381(18) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.388(19) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
Cl1 C1S 1.769(14) . ?
Cl2 C1S 1.755(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3 C2S 1.759(17) . ?
Cl4 C2S 1.752(17) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 75.4(3) . 2_665 ?
O1 Dy1 N1 73.9(3) . . ?
O1 Dy1 C7 94.3(4) . . ?
O1 Dy1 C8 124.6(4) . . ?
O1 Dy1 C9 140.2(4) . . ?
O1 Dy1 C11 88.8(4) . . ?
O1 Dy1 C13 94.9(4) . . ?
O1 Dy1 C14 126.1(4) . . ?
O1 Dy1 C15 136.8(4) . . ?
O1 Dy1 C16 109.0(4) . . ?
O1 Dy1 C17 85.8(4) . . ?
O2 Dy1 N1 149.0(3) 2_665 . ?
O2 Dy1 C7 112.7(4) 2_665 . ?
O2 Dy1 C8 123.7(4) 2_665 . ?
O2 Dy1 C9 96.7(4) 2_665 . ?
O2 Dy1 C11 82.0(4) 2_665 . ?
O2 Dy1 C13 120.9(3) 2_665 . ?
O2 Dy1 C14 126.7(4) 2_665 . ?
O2 Dy1 C15 97.3(4) 2_665 . ?
O2 Dy1 C16 76.8(4) 2_665 . ?
O2 Dy1 C17 89.8(4) 2_665 . ?
N1 Dy1 C7 66.0(3) . . ?
N1 Dy1 C8 72.6(4) . . ?
N1 Dy1 C9 104.3(4) . . ?
N1 Dy1 C11 93.4(4) . . ?
N1 Dy1 C13 66.1(3) . . ?
N1 Dy1 C14 76.3(4) . . ?
N1 Dy1 C15 107.8(3) . . ?
N1 Dy1 C16 117.3(4) . . ?
N1 Dy1 C17 91.9(4) . . ?
C7 Dy1 C9 52.2(4) . . ?
C7 Dy1 C11 30.8(4) . . ?
C7 Dy1 C14 112.9(4) . . ?
C7 Dy1 C15 126.6(4) . . ?
C7 Dy1 C16 156.6(4) . . ?
C7 Dy1 C17 156.8(4) . . ?
C8 Dy1 C7 31.4(4) . . ?
C8 Dy1 C9 31.8(4) . . ?
C8 Dy1 C11 51.2(4) . . ?
C8 Dy1 C14 86.1(4) . . ?
C8 Dy1 C15 95.3(4) . . ?
C8 Dy1 C16 125.3(4) . . ?
C8 Dy1 C17 137.5(4) . . ?
C9 Dy1 C15 82.4(4) . . ?
C9 Dy1 C16 106.8(4) . . ?
C11 Dy1 C9 51.4(4) . . ?
C11 Dy1 C14 136.9(4) . . ?
C11 Dy1 C15 133.0(4) . . ?
C11 Dy1 C16 147.5(4) . . ?
C11 Dy1 C17 171.2(4) . . ?
C13 Dy1 C7 126.2(4) . . ?
C13 Dy1 C8 109.8(4) . . ?
C13 Dy1 C9 121.3(4) . . ?
C13 Dy1 C11 157.0(4) . . ?
C13 Dy1 C14 31.5(4) . . ?
C13 Dy1 C15 51.9(4) . . ?
C13 Dy1 C16 51.2(4) . . ?
C13 Dy1 C17 31.1(4) . . ?
C14 Dy1 C9 90.2(4) . . ?
C14 Dy1 C15 31.5(4) . . ?
C14 Dy1 C16 50.9(4) . . ?
C16 Dy1 C15 30.3(4) . . ?
C17 Dy1 C9 133.6(4) . . ?
C17 Dy1 C14 51.5(4) . . ?
C17 Dy1 C15 51.2(4) . . ?
C17 Dy1 C16 30.9(4) . . ?
O1 S1 C18 102.7(6) . . ?
O2 S1 O1 112.6(6) . . ?
O2 S1 C18 101.4(6) . . ?
O3 S1 O1 116.0(7) . . ?
O3 S1 O2 115.4(7) . . ?
O3 S1 C18 106.6(6) . . ?
S1 O1 Dy1 173.6(8) . . ?
S1 O2 Dy1 158.0(6) . 2_665 ?
C1 N1 Dy1 119.7(7) . . ?
C5 N1 Dy1 120.8(8) . . ?
C5 N1 C1 119.5(10) . . ?
N1 C1 C2 120.6(11) . . ?
N1 C1 C6 116.6(10) . . ?
C2 C1 C6 122.7(11) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(13) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(12) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(12) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.7(12) . . ?
N1 C5 C12 119.0(10) . . ?
C4 C5 C12 120.3(11) . . ?
C1 C6 H6A 108.3 . . ?
C1 C6 H6B 108.3 . . ?
C1 C6 C7 116.0(10) . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C6 C7 Dy1 109.7(7) . . ?
C8 C7 Dy1 74.2(7) . . ?
C8 C7 C6 124.9(12) . . ?
C11 C7 Dy1 75.2(7) . . ?
C11 C7 C6 126.9(12) . . ?
C11 C7 C8 107.6(11) . . ?
Dy1 C8 H8 116.0 . . ?
C7 C8 Dy1 74.4(7) . . ?
C7 C8 H8 125.7 . . ?
C7 C8 C9 108.6(11) . . ?
C9 C8 Dy1 75.9(7) . . ?
C9 C8 H8 125.7 . . ?
Dy1 C9 H9 117.9 . . ?
C8 C9 Dy1 72.2(7) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 Dy1 75.1(7) . . ?
C10 C9 C8 106.3(12) . . ?
C10 C9 H9 126.8 . . ?
Dy1 C10 H10 119.0 . . ?
C9 C10 Dy1 74.2(7) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.2(11) . . ?
C11 C10 Dy1 72.8(7) . . ?
C11 C10 H10 125.9 . . ?
Dy1 C11 H11 116.4 . . ?
C7 C11 Dy1 74.0(7) . . ?
C7 C11 C10 109.3(11) . . ?
C7 C11 H11 125.4 . . ?
C10 C11 Dy1 76.1(7) . . ?
C10 C11 H11 125.4 . . ?
C5 C12 H12A 108.8 . . ?
C5 C12 H12B 108.8 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C5 114.0(10) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 Dy1 114.5(7) . . ?
C14 C13 Dy1 75.6(7) . . ?
C14 C13 C12 125.3(11) . . ?
C17 C13 Dy1 75.8(7) . . ?
C17 C13 C12 126.7(11) . . ?
C17 C13 C14 108.0(11) . . ?
Dy1 C14 H14 117.4 . . ?
C13 C14 Dy1 72.9(7) . . ?
C13 C14 H14 126.2 . . ?
C13 C14 C15 107.6(11) . . ?
C15 C14 Dy1 75.5(7) . . ?
C15 C14 H14 126.2 . . ?
Dy1 C15 H15 117.8 . . ?
C14 C15 Dy1 73.0(7) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 Dy1 74.8(7) . . ?
C16 C15 C14 107.1(12) . . ?
C16 C15 H15 126.5 . . ?
Dy1 C16 H16 118.4 . . ?
C15 C16 Dy1 74.8(7) . . ?
C15 C16 H16 125.3 . . ?
C15 C16 C17 109.4(12) . . ?
C17 C16 Dy1 73.3(7) . . ?
C17 C16 H16 125.3 . . ?
Dy1 C17 H17 117.0 . . ?
C13 C17 Dy1 73.1(7) . . ?
C13 C17 C16 108.0(11) . . ?
C13 C17 H17 126.0 . . ?
C16 C17 Dy1 75.9(7) . . ?
C16 C17 H17 126.0 . . ?
F1 C18 S1 110.6(9) . . ?
F1 C18 F3 107.3(12) . . ?
F2 C18 S1 112.3(9) . . ?
F2 C18 F1 108.7(11) . . ?
F2 C18 F3 108.3(11) . . ?
F3 C18 S1 109.5(9) . . ?
O1B Dy1B O3B 75.6(3) . 2_566 ?
O1B Dy1B N1B 75.1(3) . . ?
O1B Dy1B C7B 94.4(4) . . ?
O1B Dy1B C8B 88.8(4) . . ?
O1B Dy1B C9B 137.0(4) . . ?
O1B Dy1B C11B 86.3(4) . . ?
O1B Dy1B C13B 96.5(4) . . ?
O1B Dy1B C14B 127.0(4) . . ?
O1B Dy1B C15B 139.5(4) . . ?
O1B Dy1B C16B 112.6(4) . . ?
O1B Dy1B C17B 125.6(4) . . ?
O3B Dy1B N1B 150.7(3) 2_566 . ?
O3B Dy1B C7B 117.5(3) 2_566 . ?
O3B Dy1B C8B 85.7(3) 2_566 . ?
O3B Dy1B C9B 96.1(4) 2_566 . ?
O3B Dy1B C11B 86.2(4) 2_566 . ?
O3B Dy1B C13B 117.3(3) 2_566 . ?
O3B Dy1B C14B 124.5(4) 2_566 . ?
O3B Dy1B C15B 97.0(4) 2_566 . ?
O3B Dy1B C16B 74.3(4) 2_566 . ?
O3B Dy1B C17B 124.5(3) 2_566 . ?
N1B Dy1B C7B 66.5(4) . . ?
N1B Dy1B C8B 92.2(4) . . ?
N1B Dy1B C9B 106.3(4) . . ?
N1B Dy1B C11B 93.4(4) . . ?
N1B Dy1B C13B 65.0(3) . . ?
N1B Dy1B C14B 73.8(4) . . ?
N1B Dy1B C15B 104.2(4) . . ?
N1B Dy1B C16B 116.2(4) . . ?
N1B Dy1B C17B 75.4(3) . . ?
C7B Dy1B C8B 156.6(4) . . ?
C7B Dy1B C9B 51.6(4) . . ?
C7B Dy1B C11B 31.3(4) . . ?
C7B Dy1B C13B 125.2(4) . . ?
C7B Dy1B C15B 123.1(4) . . ?
C7B Dy1B C16B 152.8(4) . . ?
C8B Dy1B C9B 133.2(4) . . ?
C8B Dy1B C11B 171.4(4) . . ?
C8B Dy1B C15B 50.7(4) . . ?
C8B Dy1B C16B 30.7(4) . . ?
C11B Dy1B C9B 50.8(4) . . ?
C11B Dy1B C15B 133.6(4) . . ?
C11B Dy1B C16B 147.6(4) . . ?
C13B Dy1B C8B 31.6(4) . . ?
C13B Dy1B C9B 123.6(4) . . ?
C13B Dy1B C11B 156.4(4) . . ?
C13B Dy1B C15B 51.0(4) . . ?
C13B Dy1B C16B 51.3(4) . . ?
C14B Dy1B C7B 110.7(4) . . ?
C14B Dy1B C8B 51.1(4) . . ?
C14B Dy1B C9B 92.8(4) . . ?
C14B Dy1B C11B 137.0(4) . . ?
C14B Dy1B C13B 30.9(4) . . ?
C14B Dy1B C15B 30.5(4) . . ?
C14B Dy1B C16B 50.6(4) . . ?
C14B Dy1B C17B 85.6(4) . . ?
C15B Dy1B C9B 82.9(5) . . ?
C15B Dy1B C16B 30.4(4) . . ?
C16B Dy1B C9B 105.1(4) . . ?
C17B Dy1B C7B 31.6(4) . . ?
C17B Dy1B C8B 136.7(4) . . ?
C17B Dy1B C9B 31.0(4) . . ?
C17B Dy1B C11B 51.4(4) . . ?
C17B Dy1B C13B 110.5(4) . . ?
C17B Dy1B C15B 91.8(4) . . ?
C17B Dy1B C16B 121.3(4) . . ?
O1B S1B C18B 102.4(6) . . ?
O2B S1B O1B 116.0(6) . . ?
O2B S1B O3B 115.6(6) . . ?
O2B S1B C18B 105.4(6) . . ?
O3B S1B O1B 112.9(5) . . ?
O3B S1B C18B 102.1(6) . . ?
S1B O1B Dy1B 163.3(6) . . ?
S1B O3B Dy1B 162.8(5) . 2_566 ?
C1B N1B Dy1B 120.1(8) . . ?
C5B N1B Dy1B 121.9(8) . . ?
C5B N1B C1B 118.0(11) . . ?
N1B C1B C6B 117.6(11) . . ?
C2B C1B N1B 122.3(12) . . ?
C2B C1B C6B 120.1(11) . . ?
C1B C2B H2B 120.1 . . ?
C1B C2B C3B 119.8(12) . . ?
C3B C2B H2B 120.1 . . ?
C2B C3B H3B 120.7 . . ?
C2B C3B C4B 118.5(12) . . ?
C4B C3B H3B 120.7 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 119.9(12) . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B C4B 121.4(12) . . ?
N1B C5B C12B 117.7(11) . . ?
C4B C5B C12B 120.9(11) . . ?
C1B C6B H6BA 108.6 . . ?
C1B C6B H6BB 108.6 . . ?
H6BA C6B H6BB 107.6 . . ?
C7B C6B C1B 114.5(10) . . ?
C7B C6B H6BA 108.6 . . ?
C7B C6B H6BB 108.6 . . ?
C6B C7B Dy1B 112.4(8) . . ?
C11B C7B Dy1B 75.5(7) . . ?
C11B C7B C6B 126.3(12) . . ?
C11B C7B C17B 106.7(11) . . ?
C17B C7B Dy1B 74.1(7) . . ?
C17B C7B C6B 126.8(11) . . ?
Dy1B C8B H8B 117.2 . . ?
C13B C8B Dy1B 73.3(6) . . ?
C13B C8B H8B 126.3 . . ?
C16B C8B Dy1B 75.3(7) . . ?
C16B C8B H8B 126.3 . . ?
C16B C8B C13B 107.4(11) . . ?
Dy1B C9B H9B 118.6 . . ?
C10B C9B Dy1B 75.2(7) . . ?
C10B C9B H9B 126.3 . . ?
C10B C9B C17B 107.4(12) . . ?
C17B C9B Dy1B 71.9(7) . . ?
C17B C9B H9B 126.3 . . ?
Dy1B C10B H10B 118.8 . . ?
C9B C10B Dy1B 74.3(8) . . ?
C9B C10B H10B 125.8 . . ?
C11B C10B Dy1B 73.0(7) . . ?
C11B C10B C9B 108.4(12) . . ?
C11B C10B H10B 125.8 . . ?
Dy1B C11B H11B 116.6 . . ?
C7B C11B Dy1B 73.2(7) . . ?
C7B C11B H11B 125.6 . . ?
C10B C11B Dy1B 76.6(8) . . ?
C10B C11B C7B 108.8(12) . . ?
C10B C11B H11B 125.6 . . ?
C5B C12B H12C 108.9 . . ?
C5B C12B H12D 108.9 . . ?
C5B C12B C13B 113.5(10) . . ?
H12C C12B H12D 107.7 . . ?
C13B C12B H12C 108.9 . . ?
C13B C12B H12D 108.9 . . ?
C8B C13B Dy1B 75.2(7) . . ?
C8B C13B C12B 125.6(11) . . ?
C12B C13B Dy1B 112.4(7) . . ?
C14B C13B Dy1B 74.3(7) . . ?
C14B C13B C8B 106.7(11) . . ?
C14B C13B C12B 127.5(11) . . ?
Dy1B C14B H14B 115.3 . . ?
C13B C14B Dy1B 74.8(7) . . ?
C13B C14B H14B 125.3 . . ?
C15B C14B Dy1B 76.6(7) . . ?
C15B C14B C13B 109.4(12) . . ?
C15B C14B H14B 125.3 . . ?
Dy1B C15B H15B 118.2 . . ?
C14B C15B Dy1B 72.9(7) . . ?
C14B C15B H15B 125.9 . . ?
C14B C15B C16B 108.2(12) . . ?
C16B C15B Dy1B 74.9(7) . . ?
C16B C15B H15B 125.9 . . ?
Dy1B C16B H16B 117.5 . . ?
C8B C16B Dy1B 73.9(7) . . ?
C8B C16B H16B 125.9 . . ?
C15B C16B Dy1B 74.7(7) . . ?
C15B C16B C8B 108.2(12) . . ?
C15B C16B H16B 125.9 . . ?
Dy1B C17B H17B 115.1 . . ?
C7B C17B Dy1B 74.3(7) . . ?
C7B C17B H17B 125.7 . . ?
C9B C17B Dy1B 77.1(7) . . ?
C9B C17B C7B 108.6(11) . . ?
C9B C17B H17B 125.7 . . ?
F1B C18B S1B 109.6(9) . . ?
F2B C18B S1B 110.3(9) . . ?
F2B C18B F1B 108.5(10) . . ?
F2B C18B F3B 110.3(11) . . ?
F3B C18B S1B 110.6(9) . . ?
F3B C18B F1B 107.4(11) . . ?
Cl1 C1S H1SA 109.6 . . ?
Cl1 C1S H1SB 109.6 . . ?
Cl2 C1S Cl1 110.4(7) . . ?
Cl2 C1S H1SA 109.6 . . ?
Cl2 C1S H1SB 109.6 . . ?
H1SA C1S H1SB 108.1 . . ?
Cl3 C2S H2SA 109.3 . . ?
Cl3 C2S H2SB 109.3 . . ?
Cl4 C2S Cl3 111.7(9) . . ?
Cl4 C2S H2SA 109.3 . . ?
Cl4 C2S H2SB 109.3 . . ?
H2SA C2S H2SB 107.9 . . ?

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 N1 C1 C2 -177.9(9) . . . . ?
Dy1 N1 C1 C6 -1.0(14) . . . . ?
Dy1 N1 C5 C4 177.2(9) . . . . ?
Dy1 N1 C5 C12 -1.0(14) . . . . ?
Dy1 C7 C8 C9 -68.9(8) . . . . ?
Dy1 C7 C11 C10 68.6(9) . . . . ?
Dy1 C8 C9 C10 -68.0(9) . . . . ?
Dy1 C9 C10 C11 -65.3(9) . . . . ?
Dy1 C10 C11 C7 -67.2(8) . . . . ?
Dy1 C13 C14 C15 68.2(8) . . . . ?
Dy1 C13 C17 C16 -68.5(9) . . . . ?
Dy1 C14 C15 C16 67.7(9) . . . . ?
Dy1 C15 C16 C17 65.7(9) . . . . ?
Dy1 C16 C17 C13 66.6(8) . . . . ?
O1 S1 O2 Dy1 69.8(18) . . . 2_665 ?
O1 S1 C18 F1 54.9(11) . . . . ?
O1 S1 C18 F2 176.5(10) . . . . ?
O1 S1 C18 F3 -63.2(11) . . . . ?
O2 S1 C18 F1 -61.7(10) . . . . ?
O2 S1 C18 F2 59.9(11) . . . . ?
O2 S1 C18 F3 -179.7(9) . . . . ?
O3 S1 O2 Dy1 -66.5(18) . . . 2_665 ?
O3 S1 C18 F1 177.2(10) . . . . ?
O3 S1 C18 F2 -61.1(12) . . . . ?
O3 S1 C18 F3 59.2(11) . . . . ?
N1 C1 C2 C3 -0.5(19) . . . . ?
N1 C1 C6 C7 28.2(16) . . . . ?
N1 C5 C12 C13 -17.7(15) . . . . ?
C1 N1 C5 C4 -2.5(17) . . . . ?
C1 N1 C5 C12 179.3(10) . . . . ?
C1 C2 C3 C4 -0.1(19) . . . . ?
C1 C6 C7 Dy1 -39.2(13) . . . . ?
C1 C6 C7 C8 45.0(17) . . . . ?
C1 C6 C7 C11 -125.1(13) . . . . ?
C2 C1 C6 C7 -155.0(12) . . . . ?
C2 C3 C4 C5 -0.5(19) . . . . ?
C3 C4 C5 N1 1.8(19) . . . . ?
C3 C4 C5 C12 180.0(11) . . . . ?
C4 C5 C12 C13 164.1(11) . . . . ?
C5 N1 C1 C2 1.8(17) . . . . ?
C5 N1 C1 C6 178.7(11) . . . . ?
C5 C12 C13 Dy1 26.8(12) . . . . ?
C5 C12 C13 C14 -62.4(15) . . . . ?
C5 C12 C13 C17 117.0(13) . . . . ?
C6 C1 C2 C3 -177.2(12) . . . . ?
C6 C7 C8 Dy1 -103.3(11) . . . . ?
C6 C7 C8 C9 -172.2(11) . . . . ?
C6 C7 C11 Dy1 103.8(11) . . . . ?
C6 C7 C11 C10 172.4(11) . . . . ?
C7 C8 C9 Dy1 67.9(8) . . . . ?
C7 C8 C9 C10 -0.1(14) . . . . ?
C8 C7 C11 Dy1 -67.8(8) . . . . ?
C8 C7 C11 C10 0.9(14) . . . . ?
C8 C9 C10 Dy1 66.0(8) . . . . ?
C8 C9 C10 C11 0.7(14) . . . . ?
C9 C10 C11 Dy1 66.3(9) . . . . ?
C9 C10 C11 C7 -1.0(14) . . . . ?
C11 C7 C8 Dy1 68.4(8) . . . . ?
C11 C7 C8 C9 -0.5(13) . . . . ?
C12 C13 C14 Dy1 110.0(11) . . . . ?
C12 C13 C14 C15 178.2(11) . . . . ?
C12 C13 C17 Dy1 -110.1(11) . . . . ?
C12 C13 C17 C16 -178.6(11) . . . . ?
C13 C14 C15 Dy1 -66.4(8) . . . . ?
C13 C14 C15 C16 1.2(14) . . . . ?
C14 C13 C17 Dy1 69.3(8) . . . . ?
C14 C13 C17 C16 0.8(14) . . . . ?
C14 C15 C16 Dy1 -66.4(8) . . . . ?
C14 C15 C16 C17 -0.7(14) . . . . ?
C15 C16 C17 Dy1 -66.7(9) . . . . ?
C15 C16 C17 C13 -0.1(14) . . . . ?
C17 C13 C14 Dy1 -69.5(8) . . . . ?
C17 C13 C14 C15 -1.3(13) . . . . ?
C18 S1 O2 Dy1 178.9(16) . . . 2_665 ?
Dy1B N1B C1B C2B -179.0(9) . . . . ?
Dy1B N1B C1B C6B 1.5(14) . . . . ?
Dy1B N1B C5B C4B -179.7(9) . . . . ?
Dy1B N1B C5B C12B -0.1(14) . . . . ?
Dy1B C7B C11B C10B -69.0(9) . . . . ?
Dy1B C7B C17B C9B 70.1(9) . . . . ?
Dy1B C8B C13B C12B 107.2(11) . . . . ?
Dy1B C8B C13B C14B -68.2(8) . . . . ?
Dy1B C8B C16B C15B 67.4(9) . . . . ?
Dy1B C9B C10B C11B 65.5(9) . . . . ?
Dy1B C9B C17B C7B -68.2(8) . . . . ?
Dy1B C10B C11B C7B 66.7(9) . . . . ?
Dy1B C13B C14B C15B -69.5(9) . . . . ?
Dy1B C14B C15B C16B -67.2(9) . . . . ?
Dy1B C15B C16B C8B -66.9(8) . . . . ?
O1B S1B O3B Dy1B -37(2) . . . 2_566 ?
O1B S1B C18B F1B 67.6(10) . . . . ?
O1B S1B C18B F2B -172.9(9) . . . . ?
O1B S1B C18B F3B -50.7(10) . . . . ?
O2B S1B O1B Dy1B -16(2) . . . . ?
O2B S1B O3B Dy1B 100(2) . . . 2_566 ?
O2B S1B C18B F1B -54.2(10) . . . . ?
O2B S1B C18B F2B 65.3(11) . . . . ?
O2B S1B C18B F3B -172.4(9) . . . . ?
O3B S1B O1B Dy1B 120.7(19) . . . . ?
O3B S1B C18B F1B -175.3(8) . . . . ?
O3B S1B C18B F2B -55.9(10) . . . . ?
O3B S1B C18B F3B 66.4(10) . . . . ?
N1B C1B C2B C3B -2.4(19) . . . . ?
N1B C1B C6B C7B -24.4(16) . . . . ?
N1B C5B C12B C13B 24.0(16) . . . . ?
C1B N1B C5B C4B 1.0(17) . . . . ?
C1B N1B C5B C12B -179.4(11) . . . . ?
C1B C2B C3B C4B 3.0(19) . . . . ?
C1B C6B C7B Dy1B 33.8(13) . . . . ?
C1B C6B C7B C11B 121.8(13) . . . . ?
C1B C6B C7B C17B -52.7(17) . . . . ?
C2B C1B C6B C7B 156.0(12) . . . . ?
C2B C3B C4B C5B -1.7(19) . . . . ?
C3B C4B C5B N1B -0.3(19) . . . . ?
C3B C4B C5B C12B -179.9(12) . . . . ?
C4B C5B C12B C13B -156.4(11) . . . . ?
C5B N1B C1B C2B 0.3(17) . . . . ?
C5B N1B C1B C6B -179.2(11) . . . . ?
C5B C12B C13B Dy1B -34.7(13) . . . . ?
C5B C12B C13B C8B -122.1(12) . . . . ?
C5B C12B C13B C14B 52.3(17) . . . . ?
C6B C1B C2B C3B 177.2(12) . . . . ?
C6B C7B C11B Dy1B -107.3(12) . . . . ?
C6B C7B C11B C10B -176.3(12) . . . . ?
C6B C7B C17B Dy1B 106.3(12) . . . . ?
C6B C7B C17B C9B 176.4(12) . . . . ?
C8B C13B C14B Dy1B 68.8(8) . . . . ?
C8B C13B C14B C15B -0.7(14) . . . . ?
C9B C10B C11B Dy1B -66.4(10) . . . . ?
C9B C10B C11B C7B 0.3(15) . . . . ?
C10B C9B C17B Dy1B 67.4(9) . . . . ?
C10B C9B C17B C7B -0.9(14) . . . . ?
C11B C7B C17B Dy1B -69.0(8) . . . . ?
C11B C7B C17B C9B 1.1(14) . . . . ?
C12B C13B C14B Dy1B -106.5(11) . . . . ?
C12B C13B C14B C15B -175.9(11) . . . . ?
C13B C8B C16B Dy1B -66.8(8) . . . . ?
C13B C8B C16B C15B 0.6(13) . . . . ?
C13B C14B C15B Dy1B 68.3(9) . . . . ?
C13B C14B C15B C16B 1.1(15) . . . . ?
C14B C15B C16B Dy1B 65.9(9) . . . . ?
C14B C15B C16B C8B -1.0(14) . . . . ?
C16B C8B C13B Dy1B 68.2(8) . . . . ?
C16B C8B C13B C12B 175.4(11) . . . . ?
C16B C8B C13B C14B 0.0(13) . . . . ?
C17B C7B C11B Dy1B 68.1(8) . . . . ?
C17B C7B C11B C10B -0.9(14) . . . . ?
C17B C9B C10B Dy1B -65.2(9) . . . . ?
C17B C9B C10B C11B 0.3(15) . . . . ?
C18B S1B O1B Dy1B -130(2) . . . . ?
C18B S1B O3B Dy1B -146.5(19) . . . 2_566 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9868(6)
2 0.0132(6)

