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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1999025'
loop_
_audit_author_name
_audit_author_address
Li
;Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H44 Dy2 F3 N8 O12, Cl, 3(C3 H7 N O)'
_chemical_formula_sum            'C49 H65 Cl Dy2 F3 N11 O15'
_chemical_formula_weight         1465.57
_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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   17.6969(6)
_cell_length_b                   15.0291(5)
_cell_length_c                   22.5627(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.191(2)
_cell_angle_gamma                90.00
_cell_volume                     5556.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.95
_cell_measurement_theta_min      3.99
_exptl_absorpt_coefficient_mu    15.409
_exptl_absorpt_correction_T_max  0.053
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32439
_diffrn_reflns_theta_full        58.98
_diffrn_reflns_theta_max         58.98
_diffrn_reflns_theta_min         2.70
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6808
_reflns_number_total             7969
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0556P)²+22.6488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-H4
 0.87 with sigma of 0.01
 O6-H6
 0.87 with sigma of 0.01
 O10-H10
 0.87 with sigma of 0.01
 O11-H11
 0.87 with sigma of 0.01
 C24-H4
 1.926501 with sigma of 0.02
 Dy1-H4
 3.086573 with sigma of 0.02
 C36-H6
 1.924807 with sigma of 0.02
 Dy2-H6
 3.130226 with sigma of 0.02
 C10-H10
 1.93612 with sigma of 0.02
 Dy1-H10
 3.163864 with sigma of 0.02
 C30-H11
 1.937572 with sigma of 0.02
 Dy2-H11
 3.032706 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C49) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C48) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C16(H16A,H16B), C17(H17A,H17B), C21(H21A,H21B), C22(H22A,
 H22B), C24(H24A,H24B), C25(H25A,H25B), C29(H29A,H29B), C30(H30A,H30B),
 C36(H36A,H36B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C11(H11A), C14(H14), C19(H19), C26(H26), C27(H27), C28(H28),
 C31(H31), C32(H32), C34(H34), C37(H37), C38(H38), C41(H41), C42(H42), C46(H46),
  C47(H47)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.21460(2) 0.41516(2) 0.560588(15) 0.01705(12) Uani 1 d . . D .
Dy2 Dy 0.28146(2) 0.53678(2) 0.429010(16) 0.01983(13) Uani 1 d . . D .
Cl1 Cl 0.06866(11) 0.21784(13) 0.38276(7) 0.0389(4) Uani 1 d . . . .
F1 F 0.3205(3) 0.7142(3) 0.6627(2) 0.0613(14) Uani 1 d . . . .
F2 F 0.4244(3) 0.6697(4) 0.6475(3) 0.091(2) Uani 1 d . . . .
F3 F 0.3476(5) 0.7695(4) 0.5873(2) 0.099(2) Uani 1 d . . . .
O1 O 0.3252(2) 0.4431(3) 0.51751(17) 0.0179(9) Uani 1 d . . . .
O2 O 0.1671(2) 0.4954(3) 0.46449(17) 0.0168(9) Uani 1 d . . . .
O3 O 0.2050(3) 0.4239(3) 0.65457(18) 0.0231(10) Uani 1 d . . . .
O4 O 0.0811(2) 0.3428(3) 0.5319(2) 0.0234(10) Uani 1 d . . D .
H4 H 0.0340(10) 0.3685(14) 0.524(3) 0.035 Uiso 1 d . . DR .
O5 O 0.3215(3) 0.6617(3) 0.40089(19) 0.0270(10) Uani 1 d . . . .
O6 O 0.2299(3) 0.3930(3) 0.38210(18) 0.0242(10) Uani 1 d . . D .
H6 H 0.228(2) 0.3418(14) 0.4009(13) 0.036 Uiso 1 d . . DR .
O7 O 0.2870(3) 0.5523(3) 0.60068(19) 0.0236(10) Uani 1 d . . . .
O8 O 0.2763(3) 0.6355(3) 0.51412(19) 0.0249(10) Uani 1 d . . . .
O9 O 0.2331(3) 0.3661(3) 0.7709(2) 0.0330(11) Uani 1 d . . . .
O10 O 0.2066(2) 0.3018(3) 0.47976(18) 0.0220(10) Uani 1 d . . D .
H10 H 0.1655(16) 0.280(2) 0.4466(15) 0.033 Uiso 1 d . . DR .
O11 O 0.3811(3) 0.4764(3) 0.39115(18) 0.0253(10) Uani 1 d . . D .
H11 H 0.4341(7) 0.484(4) 0.4087(15) 0.038 Uiso 1 d . . DR .
O12 O 0.3038(3) 0.7975(3) 0.3252(2) 0.0405(13) Uani 1 d . . . .
O13 O 0.2970(4) 0.0172(5) 0.4801(4) 0.077(2) Uani 1 d . . . .
O14 O 0.4043(5) 0.0375(5) 0.6930(4) 0.096(3) Uani 1 d . . . .
O15 O 0.0780(5) 0.0225(5) 0.5906(5) 0.111(3) Uani 1 d . . . .
N1 N 0.1085(3) 0.5311(3) 0.5507(2) 0.0175(11) Uani 1 d . . . .
N2 N 0.0746(3) 0.5777(3) 0.4921(2) 0.0189(12) Uani 1 d . . . .
N3 N 0.2238(3) 0.2457(3) 0.6012(2) 0.0191(11) Uani 1 d . . . .
N4 N 0.4541(3) 0.5060(3) 0.5603(2) 0.0210(12) Uani 1 d . . . .
N5 N 0.3548(3) 0.3482(3) 0.6213(2) 0.0196(12) Uani 1 d . . . .
N6 N 0.4223(3) 0.5664(3) 0.5088(2) 0.0210(12) Uani 1 d . . . .
N7 N 0.2292(3) 0.5254(4) 0.3004(2) 0.0272(13) Uani 1 d . . . .
N8 N 0.1426(3) 0.5961(3) 0.3643(2) 0.0217(12) Uani 1 d . . . .
N9 N 0.1987(4) -0.0882(4) 0.4417(3) 0.0404(16) Uani 1 d . . . .
N10 N 0.1355(4) -0.1127(5) 0.5964(3) 0.0485(18) Uani 1 d . . . .
N11 N 0.4989(5) -0.0423(5) 0.6709(4) 0.065(2) Uani 1 d . . . .
C1 C 0.1102(4) 0.5549(4) 0.4534(3) 0.0187(14) Uani 1 d . . . .
C2 C 0.0828(4) 0.5612(4) 0.5937(3) 0.0202(14) Uani 1 d . . . .
H2 H 0.0445 0.6086 0.5810 0.024 Uiso 1 calc . . R .
C3 C 0.3992(4) 0.4489(4) 0.5599(3) 0.0193(14) Uani 1 d . . . .
C4 C 0.1648(4) 0.4617(4) 0.6853(3) 0.0196(14) Uani 1 d . . . .
C5 C 0.0866(4) 0.6027(4) 0.3909(3) 0.0202(14) Uani 1 d . . . .
C6 C 0.3803(4) 0.7204(4) 0.4180(3) 0.0231(15) Uani 1 d . . . .
C7 C 0.4680(4) 0.6361(4) 0.5161(3) 0.0230(15) Uani 1 d . . . .
H7 H 0.5169 0.6377 0.5531 0.028 Uiso 1 calc . . R .
C8 C 0.4205(4) 0.3828(4) 0.6133(3) 0.0204(14) Uani 1 d . . . .
C9 C 0.2972(4) 0.6191(4) 0.5728(3) 0.0242(15) Uani 1 d . . . .
C10 C 0.2613(4) 0.2269(4) 0.5059(3) 0.0236(15) Uani 1 d . . D .
H10A H 0.3185 0.2481 0.5241 0.028 Uiso 1 calc . . R .
H10B H 0.2563 0.1839 0.4713 0.028 Uiso 1 calc . . R .
C11 C 0.0128(4) 0.6463(4) 0.3606(3) 0.0244(15) Uani 1 d . . . .
H11A H -0.0267 0.6494 0.3797 0.029 Uiso 1 calc . . R .
C12 C 0.3664(4) 0.2821(4) 0.6633(3) 0.0216(14) Uani 1 d . . . .
C13 C 0.1062(4) 0.5304(4) 0.6582(3) 0.0218(15) Uani 1 d . . . .
C14 C 0.4995(4) 0.3575(4) 0.6506(3) 0.0245(15) Uani 1 d . . . .
H14 H 0.5451 0.3847 0.6454 0.029 Uiso 1 calc . . R .
C15 C 0.1775(4) 0.4341(4) 0.7489(3) 0.0240(15) Uani 1 d . . . .
C16 C 0.2400(4) 0.1816(4) 0.5574(3) 0.0269(15) Uani 1 d . . . .
H16A H 0.1911 0.1440 0.5369 0.032 Uiso 1 calc . . R .
H16B H 0.2856 0.1421 0.5826 0.032 Uiso 1 calc . . R .
C17 C 0.2895(4) 0.2427(4) 0.6658(3) 0.0222(14) Uani 1 d . . . .
H17A H 0.2995 0.1803 0.6808 0.027 Uiso 1 calc . . R .
H17B H 0.2726 0.2766 0.6963 0.027 Uiso 1 calc . . R .
C18 C 0.4519(4) 0.7115(4) 0.4736(3) 0.0244(15) Uani 1 d . . . .
C19 C -0.0016(4) 0.6852(4) 0.3013(3) 0.0315(17) Uani 1 d . . . .
H19 H -0.0499 0.7187 0.2804 0.038 Uiso 1 calc . . R .
C20 C 0.1256(4) 0.6294(4) 0.3051(3) 0.0253(15) Uani 1 d . . . .
C21 C 0.1873(4) 0.6113(4) 0.2761(3) 0.0245(15) Uani 1 d . . . .
H21A H 0.1600 0.6089 0.2289 0.029 Uiso 1 calc . . R .
H21B H 0.2279 0.6601 0.2872 0.029 Uiso 1 calc . . R .
C22 C 0.1439(4) 0.2256(4) 0.6065(3) 0.0244(15) Uani 1 d . . . .
H22A H 0.1394 0.2593 0.6427 0.029 Uiso 1 calc . . R .
H22B H 0.1409 0.1613 0.6151 0.029 Uiso 1 calc . . R .
C23 C 0.3746(4) 0.7959(5) 0.3797(3) 0.0287(16) Uani 1 d . . . .
C24 C 0.0747(4) 0.2502(4) 0.5457(3) 0.0228(14) Uani 1 d . . D .
H24A H 0.0765 0.2131 0.5100 0.027 Uiso 1 calc . . R .
H24B H 0.0221 0.2393 0.5504 0.027 Uiso 1 calc . . R .
C25 C 0.1738(4) 0.4480(5) 0.2756(3) 0.0331(17) Uani 1 d . . . .
H25A H 0.1988 0.4065 0.2542 0.040 Uiso 1 calc . . R .
H25B H 0.1217 0.4693 0.2430 0.040 Uiso 1 calc . . R .
C26 C 0.5099(4) 0.2912(5) 0.6956(3) 0.0312(17) Uani 1 d . . . .
H26 H 0.5634 0.2732 0.7226 0.037 Uiso 1 calc . . R .
C27 C 0.1349(4) 0.4710(5) 0.7820(3) 0.0336(18) Uani 1 d . . . .
H27 H 0.1433 0.4502 0.8238 0.040 Uiso 1 calc . . R .
C28 C 0.4432(4) 0.2515(4) 0.7013(3) 0.0251(15) Uani 1 d . . . .
H28 H 0.4496 0.2042 0.7307 0.030 Uiso 1 calc . . R .
C29 C 0.3019(4) 0.5164(5) 0.2831(3) 0.0319(17) Uani 1 d . . . .
H29A H 0.3295 0.5747 0.2877 0.038 Uiso 1 calc . . R .
H29B H 0.2845 0.4976 0.2379 0.038 Uiso 1 calc . . R .
C30 C 0.3603(4) 0.4496(5) 0.3250(3) 0.0341(18) Uani 1 d . . D .
H30A H 0.3350 0.3898 0.3178 0.041 Uiso 1 calc . . R .
H30B H 0.4101 0.4472 0.3150 0.041 Uiso 1 calc . . R .
C31 C 0.0790(4) 0.5393(5) 0.7549(3) 0.0338(17) Uani 1 d . . . .
H31 H 0.0508 0.5657 0.7788 0.041 Uiso 1 calc . . R .
C32 C 0.0649(4) 0.5683(5) 0.6947(3) 0.0314(17) Uani 1 d . . . .
H32 H 0.0266 0.6148 0.6768 0.038 Uiso 1 calc . . R .
C33 C 0.2523(5) 0.3378(5) 0.8351(3) 0.041(2) Uani 1 d . . . .
H33A H 0.2027 0.3159 0.8398 0.062 Uiso 1 calc . . GR .
H33B H 0.2744 0.3881 0.8642 0.062 Uiso 1 calc . . GR .
H33C H 0.2929 0.2900 0.8455 0.062 Uiso 1 calc . . GR .
C34 C 0.5127(4) 0.7786(5) 0.4886(3) 0.0346(17) Uani 1 d . . . .
H34 H 0.5602 0.7729 0.5265 0.042 Uiso 1 calc . . R .
C35 C 0.3471(6) 0.6946(5) 0.6176(4) 0.046(2) Uani 1 d . . . .
C36 C 0.1560(5) 0.3988(5) 0.3261(3) 0.0409(19) Uani 1 d . . D .
H36A H 0.1135 0.4304 0.3365 0.049 Uiso 1 calc . . R .
H36B H 0.1357 0.3384 0.3107 0.049 Uiso 1 calc . . R .
C37 C 0.4341(5) 0.8593(5) 0.3952(4) 0.0391(19) Uani 1 d . . . .
H37 H 0.4273 0.9096 0.3682 0.047 Uiso 1 calc . . R .
C38 C 0.0538(4) 0.6751(5) 0.2732(3) 0.0294(16) Uani 1 d . . . .
H38 H 0.0432 0.6993 0.2320 0.035 Uiso 1 calc . . R .
C39 C 0.2881(5) 0.8744(6) 0.2864(4) 0.055(2) Uani 1 d . . . .
H39A H 0.2331 0.8707 0.2532 0.083 Uiso 1 calc . . GR .
H39B H 0.3283 0.8786 0.2662 0.083 Uiso 1 calc . . GR .
H39C H 0.2921 0.9272 0.3129 0.083 Uiso 1 calc . . GR .
C40 C 0.2155(5) -0.0778(7) 0.6075(4) 0.066(3) Uani 1 d . . . .
H40A H 0.2548 -0.1022 0.6476 0.100 Uiso 1 calc . . GR .
H40B H 0.2146 -0.0128 0.6106 0.100 Uiso 1 calc . . GR .
H40C H 0.2315 -0.0946 0.5720 0.100 Uiso 1 calc . . GR .
C41 C 0.2753(6) -0.0589(6) 0.4625(4) 0.055(2) Uani 1 d . . . .
H41 H 0.3164 -0.1004 0.4638 0.066 Uiso 1 calc . . R .
C42 C 0.5050(5) 0.8510(5) 0.4503(4) 0.042(2) Uani 1 d . . . .
H42 H 0.5468 0.8948 0.4609 0.051 Uiso 1 calc . . R .
C43 C 0.1800(6) -0.1800(5) 0.4221(4) 0.061(3) Uani 1 d . . . .
H43A H 0.1422 -0.1820 0.3773 0.091 Uiso 1 calc . . GR .
H43B H 0.1548 -0.2086 0.4491 0.091 Uiso 1 calc . . GR .
H43C H 0.2304 -0.2114 0.4266 0.091 Uiso 1 calc . . GR .
C44 C 0.1244(6) -0.2078(6) 0.5939(5) 0.066(3) Uani 1 d . . . .
H44A H 0.1357 -0.2319 0.5577 0.098 Uiso 1 calc . . GR .
H44B H 0.0681 -0.2217 0.5885 0.098 Uiso 1 calc . . GR .
H44C H 0.1620 -0.2343 0.6338 0.098 Uiso 1 calc . . GR .
C45 C 0.1333(6) -0.0301(7) 0.4393(4) 0.062(3) Uani 1 d . . . .
H45A H 0.1214 -0.0382 0.4781 0.094 Uiso 1 calc . . GR .
H45B H 0.0845 -0.0442 0.4016 0.094 Uiso 1 calc . . GR .
H45C H 0.1493 0.0318 0.4368 0.094 Uiso 1 calc . . GR .
C46 C 0.0735(6) -0.0591(7) 0.5895(5) 0.061(3) Uani 1 d . . . .
H46 H 0.0223 -0.0853 0.5833 0.073 Uiso 1 calc . . R .
C47 C 0.4224(7) -0.0088(8) 0.6529(6) 0.081(3) Uani 1 d . . . .
H47 H 0.3831 -0.0196 0.6112 0.097 Uiso 1 calc . . R .
C48 C 0.5524(9) -0.0232(10) 0.7318(7) 0.121(5) Uani 1 d . . . U
H48A H 0.5283 0.0217 0.7509 0.181 Uiso 1 calc . . GR .
H48B H 0.6034 -0.0001 0.7301 0.181 Uiso 1 calc . . GR .
H48C H 0.5638 -0.0774 0.7578 0.181 Uiso 1 calc . . GR .
C49 C 0.5153(12) -0.0959(13) 0.6276(9) 0.177(8) Uani 1 d . . . U
H49A H 0.4638 -0.1166 0.5949 0.265 Uiso 1 calc . . GR .
H49B H 0.5475 -0.1473 0.6500 0.265 Uiso 1 calc . . GR .
H49C H 0.5460 -0.0620 0.6071 0.265 Uiso 1 calc . . GR .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.527(4) . ?
Dy1 O2 2.342(4) . ?
Dy1 O3 2.194(4) . ?
Dy1 O4 2.455(4) . ?
Dy1 O7 2.415(4) . ?
Dy1 O10 2.460(4) . ?
Dy1 N1 2.509(5) . ?
Dy1 N3 2.691(5) . ?
Dy1 N5 2.545(5) . ?
Dy2 O1 2.324(4) . ?
Dy2 O2 2.520(4) . ?
Dy2 O5 2.183(4) . ?
Dy2 O6 2.427(4) . ?
Dy2 O8 2.456(4) . ?
Dy2 O11 2.409(4) . ?
Dy2 N6 2.502(5) . ?
Dy2 N7 2.697(5) . ?
Dy2 N8 2.502(5) . ?
F1 C35 1.304(9) . ?
F2 C35 1.331(10) . ?
F3 C35 1.319(9) . ?
O1 C3 1.301(7) . ?
O2 C1 1.299(7) . ?
O3 C4 1.297(7) . ?
O4 C24 1.440(7) . ?
O5 C6 1.306(8) . ?
O6 C36 1.437(8) . ?
O7 C9 1.234(8) . ?
O8 C9 1.258(7) . ?
O9 C15 1.375(8) . ?
O9 C33 1.422(8) . ?
O10 C10 1.457(7) . ?
O11 C30 1.453(7) . ?
O12 C23 1.385(8) . ?
O12 C39 1.412(9) . ?
O13 C41 1.225(10) . ?
O14 C47 1.276(13) . ?
O15 C46 1.228(11) . ?
N1 N2 1.414(7) . ?
N1 C2 1.298(7) . ?
N2 C1 1.300(8) . ?
N3 C16 1.485(8) . ?
N3 C17 1.482(7) . ?
N3 C22 1.493(8) . ?
N4 N6 1.413(7) . ?
N4 C3 1.293(8) . ?
N5 C8 1.346(8) . ?
N5 C12 1.334(8) . ?
N6 C7 1.295(8) . ?
N7 C21 1.487(8) . ?
N7 C25 1.487(8) . ?
N7 C29 1.485(8) . ?
N8 C5 1.341(8) . ?
N8 C20 1.349(8) . ?
N9 C41 1.330(11) . ?
N9 C43 1.448(10) . ?
N9 C45 1.435(10) . ?
N10 C40 1.440(10) . ?
N10 C44 1.441(11) . ?
N10 C46 1.322(11) . ?
N11 C47 1.354(13) . ?
N11 C48 1.373(15) . ?
N11 C49 1.379(19) . ?
C1 C5 1.495(8) . ?
C2 C13 1.432(9) . ?
C3 C8 1.496(8) . ?
C4 C13 1.429(9) . ?
C4 C15 1.426(8) . ?
C5 C11 1.389(9) . ?
C6 C18 1.412(9) . ?
C6 C23 1.407(9) . ?
C7 C18 1.442(9) . ?
C8 C14 1.385(9) . ?
C9 C35 1.553(10) . ?
C10 C16 1.512(9) . ?
C11 C19 1.393(9) . ?
C12 C17 1.505(9) . ?
C12 C28 1.384(9) . ?
C13 C32 1.410(9) . ?
C14 C26 1.385(9) . ?
C15 C27 1.364(9) . ?
C18 C34 1.419(9) . ?
C19 C38 1.361(10) . ?
C20 C21 1.495(9) . ?
C20 C38 1.383(9) . ?
C22 C24 1.499(8) . ?
C23 C37 1.364(10) . ?
C25 C36 1.488(10) . ?
C26 C28 1.371(9) . ?
C27 C31 1.396(10) . ?
C29 C30 1.493(9) . ?
C31 C32 1.357(9) . ?
C34 C42 1.364(10) . ?
C37 C42 1.401(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 N3 109.40(14) . . ?
O1 Dy1 N5 62.17(14) . . ?
O2 Dy1 O1 67.54(13) . . ?
O2 Dy1 O4 90.58(14) . . ?
O2 Dy1 O7 82.05(14) . . ?
O2 Dy1 O10 76.72(13) . . ?
O2 Dy1 N1 64.22(14) . . ?
O2 Dy1 N3 139.19(14) . . ?
O2 Dy1 N5 129.63(14) . . ?
O3 Dy1 O1 135.68(14) . . ?
O3 Dy1 O2 137.07(14) . . ?
O3 Dy1 O4 82.17(15) . . ?
O3 Dy1 O7 79.09(15) . . ?
O3 Dy1 O10 138.93(15) . . ?
O3 Dy1 N1 73.51(15) . . ?
O3 Dy1 N3 75.17(15) . . ?
O3 Dy1 N5 85.36(15) . . ?
O4 Dy1 O1 141.23(13) . . ?
O4 Dy1 O10 73.58(14) . . ?
O4 Dy1 N1 70.76(15) . . ?
O4 Dy1 N3 66.36(14) . . ?
O4 Dy1 N5 127.78(15) . . ?
O7 Dy1 O1 67.92(13) . . ?
O7 Dy1 O4 142.98(14) . . ?
O7 Dy1 O10 137.94(14) . . ?
O7 Dy1 N1 73.40(15) . . ?
O7 Dy1 N3 136.47(14) . . ?
O7 Dy1 N5 82.19(15) . . ?
O10 Dy1 O1 70.49(13) . . ?
O10 Dy1 N1 125.67(14) . . ?
O10 Dy1 N3 64.92(14) . . ?
O10 Dy1 N5 84.06(14) . . ?
N1 Dy1 O1 120.86(14) . . ?
N1 Dy1 N3 129.37(15) . . ?
N1 Dy1 N5 150.14(15) . . ?
N5 Dy1 N3 61.42(15) . . ?
O1 Dy2 O2 67.93(13) . . ?
O1 Dy2 O6 77.50(13) . . ?
O1 Dy2 O8 78.05(14) . . ?
O1 Dy2 O11 91.48(14) . . ?
O1 Dy2 N6 64.63(15) . . ?
O1 Dy2 N7 138.87(15) . . ?
O1 Dy2 N8 130.72(15) . . ?
O2 Dy2 N7 109.62(14) . . ?
O5 Dy2 O1 136.99(15) . . ?
O5 Dy2 O2 133.81(15) . . ?
O5 Dy2 O6 138.45(15) . . ?
O5 Dy2 O8 79.63(15) . . ?
O5 Dy2 O11 81.90(16) . . ?
O5 Dy2 N6 73.26(16) . . ?
O5 Dy2 N7 76.06(16) . . ?
O5 Dy2 N8 83.07(16) . . ?
O6 Dy2 O2 72.78(14) . . ?
O6 Dy2 O8 139.44(14) . . ?
O6 Dy2 N6 125.47(16) . . ?
O6 Dy2 N7 63.56(15) . . ?
O6 Dy2 N8 86.43(16) . . ?
O8 Dy2 O2 68.21(13) . . ?
O8 Dy2 N6 69.59(15) . . ?
O8 Dy2 N7 141.32(15) . . ?
O8 Dy2 N8 85.56(15) . . ?
O11 Dy2 O2 143.47(15) . . ?
O11 Dy2 O6 73.47(15) . . ?
O11 Dy2 O8 138.90(14) . . ?
O11 Dy2 N6 70.02(15) . . ?
O11 Dy2 N7 66.05(15) . . ?
O11 Dy2 N8 128.08(15) . . ?
N6 Dy2 O2 121.10(14) . . ?
N6 Dy2 N7 128.97(16) . . ?
N8 Dy2 O2 62.82(14) . . ?
N8 Dy2 N6 148.08(17) . . ?
N8 Dy2 N7 62.13(16) . . ?
Dy2 O1 Dy1 112.08(15) . . ?
C3 O1 Dy1 116.1(3) . . ?
C3 O1 Dy2 120.4(4) . . ?
Dy1 O2 Dy2 111.75(15) . . ?
C1 O2 Dy1 120.9(3) . . ?
C1 O2 Dy2 115.2(3) . . ?
C4 O3 Dy1 143.3(4) . . ?
C24 O4 Dy1 121.1(3) . . ?
C6 O5 Dy2 143.5(4) . . ?
C36 O6 Dy2 113.4(4) . . ?
C9 O7 Dy1 131.5(4) . . ?
C9 O8 Dy2 128.5(4) . . ?
C15 O9 C33 116.9(5) . . ?
C10 O10 Dy1 113.1(3) . . ?
C30 O11 Dy2 122.2(4) . . ?
C23 O12 C39 117.7(6) . . ?
N2 N1 Dy1 117.8(3) . . ?
C2 N1 Dy1 129.6(4) . . ?
C2 N1 N2 112.4(5) . . ?
C1 N2 N1 110.8(5) . . ?
C16 N3 Dy1 112.9(3) . . ?
C16 N3 C22 110.4(5) . . ?
C17 N3 Dy1 106.7(4) . . ?
C17 N3 C16 111.0(5) . . ?
C17 N3 C22 109.3(4) . . ?
C22 N3 Dy1 106.4(3) . . ?
C3 N4 N6 110.8(5) . . ?
C8 N5 Dy1 119.4(4) . . ?
C12 N5 Dy1 122.2(4) . . ?
C12 N5 C8 118.3(5) . . ?
N4 N6 Dy2 117.2(4) . . ?
C7 N6 Dy2 129.7(4) . . ?
C7 N6 N4 112.3(5) . . ?
C21 N7 Dy2 105.2(4) . . ?
C21 N7 C25 112.0(5) . . ?
C25 N7 Dy2 111.3(4) . . ?
C29 N7 Dy2 108.0(3) . . ?
C29 N7 C21 110.1(5) . . ?
C29 N7 C25 110.1(5) . . ?
C5 N8 Dy2 119.6(4) . . ?
C5 N8 C20 119.3(5) . . ?
C20 N8 Dy2 120.8(4) . . ?
C41 N9 C43 120.5(7) . . ?
C41 N9 C45 120.8(7) . . ?
C45 N9 C43 118.7(8) . . ?
C40 N10 C44 118.6(8) . . ?
C46 N10 C40 121.1(8) . . ?
C46 N10 C44 120.4(8) . . ?
C47 N11 C48 117.1(10) . . ?
C47 N11 C49 117.3(12) . . ?
C48 N11 C49 125.5(13) . . ?
O2 C1 N2 126.1(5) . . ?
O2 C1 C5 115.5(5) . . ?
N2 C1 C5 118.3(5) . . ?
N1 C2 C13 126.8(6) . . ?
O1 C3 C8 115.1(5) . . ?
N4 C3 O1 126.5(5) . . ?
N4 C3 C8 118.4(5) . . ?
O3 C4 C13 123.0(5) . . ?
O3 C4 C15 120.1(6) . . ?
C15 C4 C13 117.0(5) . . ?
N8 C5 C1 113.4(5) . . ?
N8 C5 C11 122.1(6) . . ?
C11 C5 C1 124.4(6) . . ?
O5 C6 C18 123.1(6) . . ?
O5 C6 C23 119.9(6) . . ?
C23 C6 C18 117.0(6) . . ?
N6 C7 C18 126.5(6) . . ?
N5 C8 C3 113.4(5) . . ?
N5 C8 C14 122.5(6) . . ?
C14 C8 C3 124.1(6) . . ?
O7 C9 O8 130.8(6) . . ?
O7 C9 C35 114.8(6) . . ?
O8 C9 C35 114.3(6) . . ?
O10 C10 C16 109.8(5) . . ?
C5 C11 C19 117.8(6) . . ?
N5 C12 C17 114.9(5) . . ?
N5 C12 C28 122.6(6) . . ?
C28 C12 C17 122.5(6) . . ?
C4 C13 C2 123.6(6) . . ?
C32 C13 C2 116.6(6) . . ?
C32 C13 C4 119.7(6) . . ?
C26 C14 C8 117.8(6) . . ?
O9 C15 C4 113.5(5) . . ?
C27 C15 O9 125.0(6) . . ?
C27 C15 C4 121.5(6) . . ?
N3 C16 C10 112.7(5) . . ?
N3 C17 C12 109.7(5) . . ?
C6 C18 C7 123.4(6) . . ?
C6 C18 C34 119.3(6) . . ?
C34 C18 C7 117.3(6) . . ?
C38 C19 C11 119.9(6) . . ?
N8 C20 C21 116.0(6) . . ?
N8 C20 C38 121.1(6) . . ?
C38 C20 C21 122.8(6) . . ?
N7 C21 C20 110.0(5) . . ?
N3 C22 C24 110.4(5) . . ?
O12 C23 C6 113.0(6) . . ?
C37 C23 O12 124.5(6) . . ?
C37 C23 C6 122.5(6) . . ?
O4 C24 C22 109.5(5) . . ?
N7 C25 C36 113.6(5) . . ?
C28 C26 C14 120.1(6) . . ?
C15 C27 C31 120.4(6) . . ?
C26 C28 C12 118.4(6) . . ?
N7 C29 C30 110.9(5) . . ?
O11 C30 C29 108.1(6) . . ?
C32 C31 C27 120.5(7) . . ?
C31 C32 C13 120.9(7) . . ?
C42 C34 C18 122.1(7) . . ?
F1 C35 F2 105.9(7) . . ?
F1 C35 F3 106.6(7) . . ?
F1 C35 C9 112.9(7) . . ?
F2 C35 C9 110.3(6) . . ?
F3 C35 F2 107.2(8) . . ?
F3 C35 C9 113.5(6) . . ?
O6 C36 C25 108.6(6) . . ?
C23 C37 C42 120.8(7) . . ?
C19 C38 C20 119.6(6) . . ?
O13 C41 N9 125.3(9) . . ?
C34 C42 C37 118.3(7) . . ?
O15 C46 N10 124.2(9) . . ?
O14 C47 N11 118.8(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1999103'
loop_
_audit_author_name
_audit_author_address
lixl
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-25 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H48 Cl Dy2 N8 O11, Cl, 2(C H4 O)'
_chemical_formula_sum            'C41 H56 Cl2 Dy2 N8 O13'
_chemical_formula_weight         1264.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7089(4)
_cell_length_b                   28.6894(12)
_cell_length_c                   15.6149(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.994(2)
_cell_angle_gamma                90
_cell_volume                     4611.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.916
_cell_measurement_theta_min      3.080
_shelx_estimated_absorpt_T_max   0.117
_shelx_estimated_absorpt_T_min   0.071
_exptl_absorpt_coefficient_mu    18.816
_exptl_absorpt_correction_T_max  0.023
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30217
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        59.019
_diffrn_reflns_theta_max         59.019
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5692
_reflns_number_total             6614
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+15.6964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 O2-H2
 0.87 with sigma of 0.01
 O7-H7
 0.87 with sigma of 0.01
 O4-H4
 0.87 with sigma of 0.01
 O8-H8
 0.87 with sigma of 0.01
 O13-C41
 1.3 with sigma of 0.02
 C11-H3
 1.932545 with sigma of 0.02
 Dy1-H3
 3.204745 with sigma of 0.02
 C16-H2
 1.932678 with sigma of 0.02
 Dy1-H2
 3.118296 with sigma of 0.02
 C31-H7
 1.913343 with sigma of 0.02
 Dy2-H7
 3.174902 with sigma of 0.02
 C39-H4
 1.862586 with sigma of 0.02
 Dy1-H4
 2.942283 with sigma of 0.02
 C29-H8
 1.911004 with sigma of 0.02
 Dy2-H8
 3.073488 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B), C16(H16A,H16B), C19(H19A,
 H19B), C21(H21A,H21B), C22(H22A,H22B), C29(H29A,H29B), C31(H31A,H31B),
 C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C8(H8A), C12(H12), C17(H17), C20(H20), C23(H23), C25(H25), C26(H26),
 C27(H27), C28(H28), C30(H30), C32(H32), C35(H35), C36(H36)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C)
3.d Idealised tetrahedral OH refined as rotating group:
 O12(H12A), O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_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 0.71676(3) 0.45877(2) 0.71860(2) 0.02039(11) Uani 1 1 d D . . . .
Dy2 Dy 0.47922(3) 0.35723(2) 0.77752(2) 0.02479(12) Uani 1 1 d D . . . .
Cl1 Cl 0.36082(15) 0.43945(6) 0.80443(11) 0.0388(4) Uani 1 1 d . . . . .
Cl2 Cl 0.76850(15) 0.34655(6) 0.48272(12) 0.0421(4) Uani 1 1 d . . . . .
O1 O 0.7789(4) 0.53212(13) 0.7296(3) 0.0243(9) Uani 1 1 d . . . . .
O5 O 0.6781(4) 0.39668(13) 0.8221(2) 0.0233(9) Uani 1 1 d . . . . .
O3 O 0.7875(4) 0.38421(13) 0.6651(3) 0.0255(9) Uani 1 1 d D . . . .
H3 H 0.774(3) 0.3712(14) 0.6121(14) 0.038 Uiso 1 1 d DR . . . .
O6 O 0.5202(3) 0.41768(13) 0.6679(3) 0.0230(9) Uani 1 1 d . . . . .
O2 O 0.7422(4) 0.47124(13) 0.5674(3) 0.0240(9) Uani 1 1 d D . . . .
H2 H 0.689(3) 0.484(2) 0.5209(16) 0.036 Uiso 1 1 d DR . . . .
O7 O 0.6074(4) 0.32105(14) 0.6856(3) 0.0302(10) Uani 1 1 d D . . . .
H7 H 0.6853(19) 0.3277(17) 0.680(2) 0.045 Uiso 1 1 d DR . . . .
O4 O 0.6122(4) 0.49026(14) 0.8260(3) 0.0310(10) Uani 1 1 d D . . . .
H4 H 0.550(4) 0.4727(9) 0.835(3) 0.046 Uiso 1 1 d DR . . . .
O9 O 0.3254(4) 0.33195(15) 0.8358(3) 0.0371(11) Uani 1 1 d . . . . .
O10 O 0.9557(4) 0.59917(14) 0.7634(3) 0.0331(10) Uani 1 1 d . . . . .
O8 O 0.5810(4) 0.28616(14) 0.8509(3) 0.0396(11) Uani 1 1 d D . . . .
H8 H 0.649(4) 0.2833(8) 0.897(3) 0.059 Uiso 1 1 d DR . . . .
O11 O 0.1018(4) 0.29249(15) 0.8322(3) 0.0383(11) Uani 1 1 d . . . . .
N1 N 0.3099(4) 0.36621(16) 0.6297(3) 0.0224(11) Uani 1 1 d . . . . .
N2 N 0.5289(4) 0.50370(15) 0.6241(3) 0.0197(10) Uani 1 1 d . . . . .
N3 N 0.4105(4) 0.47938(16) 0.5847(3) 0.0212(11) Uani 1 1 d . . . . .
N4 N 0.9646(4) 0.45723(16) 0.7120(3) 0.0229(11) Uani 1 1 d . . . . .
N5 N 0.8934(4) 0.44498(16) 0.8616(3) 0.0238(11) Uani 1 1 d . . . . .
O12 O 0.7924(6) 0.25975(18) 0.9805(4) 0.0625(15) Uani 1 1 d . . . . .
H12A H 0.788568 0.230503 0.980837 0.094 Uiso 1 1 calc GR . . . .
N6 N 0.5600(5) 0.37205(18) 0.9395(3) 0.0308(12) Uani 1 1 d . . . . .
N7 N 0.3822(5) 0.28018(17) 0.6906(3) 0.0298(12) Uani 1 1 d . . . . .
C1 C 0.4175(5) 0.4363(2) 0.6133(4) 0.0207(13) Uani 1 1 d . . . . .
C2 C 0.1960(5) 0.4156(2) 0.5124(4) 0.0223(13) Uani 1 1 d . . . . .
H2A H 0.191229 0.443897 0.480083 0.027 Uiso 1 1 calc R . . . .
N8 N 0.6849(5) 0.39166(18) 0.9726(3) 0.0327(13) Uani 1 1 d . . . . .
C3 C 0.6192(5) 0.58243(19) 0.6349(4) 0.0202(12) Uani 1 1 d . . . . .
C4 C 0.7440(5) 0.57295(19) 0.6930(4) 0.0212(13) Uani 1 1 d . . . . .
C5 C 0.7330(6) 0.4030(2) 0.9074(4) 0.0266(14) Uani 1 1 d . . . . .
C6 C 0.3024(5) 0.40587(19) 0.5839(4) 0.0191(12) Uani 1 1 d . . . . .
C7 C 0.8332(6) 0.6107(2) 0.7105(4) 0.0241(13) Uani 1 1 d . . . . .
C8 C 0.5183(5) 0.54769(19) 0.6069(4) 0.0224(13) Uani 1 1 d . . . . .
H8A H 0.435923 0.558367 0.572199 0.027 Uiso 1 1 calc R . . . .
C9 C 0.2172(5) 0.3337(2) 0.6041(4) 0.0230(13) Uani 1 1 d . . . . .
C10 C 0.9716(5) 0.4830(2) 0.6310(4) 0.0251(14) Uani 1 1 d . . . . .
H10A H 1.058389 0.478544 0.621324 0.030 Uiso 1 1 calc R . . . .
H10B H 0.959315 0.516737 0.639323 0.030 Uiso 1 1 calc R . . . .
C11 C 0.9167(6) 0.3718(2) 0.7170(4) 0.0267(14) Uani 1 1 d D . . . .
H11A H 0.941284 0.341453 0.696412 0.032 Uiso 1 1 calc R . . . .
H11B H 0.918179 0.368606 0.780425 0.032 Uiso 1 1 calc R . . . .
C12 C 0.0962(5) 0.3828(2) 0.4889(4) 0.0238(13) Uani 1 1 d . . . . .
H12 H 0.020552 0.389154 0.441804 0.029 Uiso 1 1 calc R . . . .
C13 C 1.0148(6) 0.46161(19) 0.8737(4) 0.0258(14) Uani 1 1 d . . . . .
C14 C 0.8624(6) 0.4248(2) 0.9308(4) 0.0254(14) Uani 1 1 d . . . . .
C15 C 1.0137(6) 0.4086(2) 0.7083(4) 0.0259(14) Uani 1 1 d . . . . .
H15A H 1.094743 0.404393 0.756941 0.031 Uiso 1 1 calc R . . . .
H15B H 1.035031 0.404071 0.651074 0.031 Uiso 1 1 calc R . . . .
C16 C 0.8686(5) 0.4659(2) 0.5508(4) 0.0253(14) Uani 1 1 d D . . . .
H16A H 0.871542 0.484100 0.497546 0.030 Uiso 1 1 calc R . . . .
H16B H 0.883968 0.432699 0.539659 0.030 Uiso 1 1 calc R . . . .
C17 C 0.8004(6) 0.6540(2) 0.6747(4) 0.0299(15) Uani 1 1 d . . . . .
H17 H 0.862246 0.678594 0.688679 0.036 Uiso 1 1 calc R . . . .
C18 C 0.1704(6) 0.3119(2) 0.9119(4) 0.0320(15) Uani 1 1 d . . . . .
C19 C 0.2409(6) 0.2888(2) 0.6558(4) 0.0322(15) Uani 1 1 d . . . . .
H19A H 0.201234 0.290490 0.705979 0.039 Uiso 1 1 calc R . . . .
H19B H 0.199801 0.262648 0.616676 0.039 Uiso 1 1 calc R . . . .
C20 C 0.5889(6) 0.6272(2) 0.5991(4) 0.0265(14) Uani 1 1 d . . . . .
H20 H 0.504728 0.632975 0.560748 0.032 Uiso 1 1 calc R . . . .
C21 C 0.4397(6) 0.2676(2) 0.6172(4) 0.0302(15) Uani 1 1 d . . . . .
H21A H 0.368849 0.262630 0.561897 0.036 Uiso 1 1 calc R . . . .
H21B H 0.487799 0.237887 0.632145 0.036 Uiso 1 1 calc R . . . .
C22 C 1.0412(6) 0.4825(2) 0.7920(4) 0.0249(13) Uani 1 1 d . . . . .
H22A H 1.016859 0.515891 0.787379 0.030 Uiso 1 1 calc R . . . .
H22B H 1.134969 0.480142 0.796237 0.030 Uiso 1 1 calc R . . . .
C23 C 0.5019(7) 0.3676(2) 1.0015(4) 0.0328(15) Uani 1 1 d . . . . .
H23 H 0.549491 0.376954 1.059696 0.039 Uiso 1 1 calc R . . . .
C24 C 0.2932(6) 0.3319(2) 0.9102(4) 0.0315(15) Uani 1 1 d . . . . .
C25 C 1.1070(6) 0.4600(2) 0.9564(4) 0.0304(15) Uani 1 1 d . . . . .
H25 H 1.192613 0.471246 0.963281 0.037 Uiso 1 1 calc R . . . .
C26 C 0.1079(6) 0.3413(2) 0.5340(4) 0.0250(14) Uani 1 1 d . . . . .
H26 H 0.041939 0.318243 0.517487 0.030 Uiso 1 1 calc R . . . .
C27 C 0.1283(7) 0.3137(2) 0.9876(5) 0.0363(16) Uani 1 1 d . . . . .
H27 H 0.045471 0.301394 0.986380 0.044 Uiso 1 1 calc R . . . .
C28 C 1.0715(6) 0.4418(2) 1.0287(4) 0.0352(16) Uani 1 1 d . . . . .
H28 H 1.131294 0.441688 1.086355 0.042 Uiso 1 1 calc R . . . .
C29 C 0.5468(7) 0.2414(2) 0.8105(5) 0.0393(17) Uani 1 1 d D . . . .
H29A H 0.561135 0.216973 0.856988 0.047 Uiso 1 1 calc R . . . .
H29B H 0.601780 0.234133 0.770569 0.047 Uiso 1 1 calc R . . . .
C30 C 0.9491(6) 0.4239(2) 1.0156(4) 0.0321(15) Uani 1 1 d . . . . .
H30 H 0.923533 0.410861 1.064157 0.038 Uiso 1 1 calc R . . . .
C31 C 0.5316(6) 0.3049(2) 0.6003(5) 0.0396(17) Uani 1 1 d D . . . .
H31A H 0.588698 0.291648 0.566305 0.048 Uiso 1 1 calc R . . . .
H31B H 0.481512 0.330968 0.565651 0.048 Uiso 1 1 calc R . . . .
C32 C 0.6768(6) 0.6625(2) 0.6179(4) 0.0270(14) Uani 1 1 d . . . . .
H32 H 0.654505 0.692493 0.592698 0.032 Uiso 1 1 calc R . . . .
C33 C 0.3716(7) 0.3499(2) 0.9918(4) 0.0342(16) Uani 1 1 d . . . . .
C34 C 0.4066(6) 0.2422(2) 0.7581(4) 0.0340(16) Uani 1 1 d . . . . .
H34A H 0.382678 0.211834 0.727916 0.041 Uiso 1 1 calc R . . . .
H34B H 0.351662 0.247067 0.799044 0.041 Uiso 1 1 calc R . . . .
C35 C 0.3269(7) 0.3503(2) 1.0683(5) 0.0356(16) Uani 1 1 d . . . . .
H35 H 0.380916 0.362558 1.122404 0.043 Uiso 1 1 calc R . . . .
C36 C 0.2061(7) 0.3332(2) 1.0662(5) 0.0399(17) Uani 1 1 d . . . . .
H36 H 0.175750 0.334755 1.117838 0.048 Uiso 1 1 calc R . . . .
C37 C 1.0512(7) 0.6348(3) 0.7778(5) 0.048(2) Uani 1 1 d . . . . .
H37A H 1.062729 0.644769 0.720469 0.071 Uiso 1 1 calc GR . . . .
H37B H 1.133723 0.622725 0.815571 0.071 Uiso 1 1 calc GR . . . .
H37C H 1.023179 0.661337 0.807320 0.071 Uiso 1 1 calc GR . . . .
C38 C -0.0136(7) 0.2678(3) 0.8329(5) 0.0452(18) Uani 1 1 d . . . . .
H38A H -0.050389 0.253173 0.774683 0.068 Uiso 1 1 calc GR . . . .
H38B H -0.076906 0.289594 0.845304 0.068 Uiso 1 1 calc GR . . . .
H38C H 0.007317 0.243737 0.879160 0.068 Uiso 1 1 calc GR . . . .
C39 C 0.5853(8) 0.5347(3) 0.8477(6) 0.058(2) Uani 1 1 d D . . . .
H39A H 0.507616 0.546196 0.803532 0.086 Uiso 1 1 calc GR . . . .
H39B H 0.659082 0.555061 0.848495 0.086 Uiso 1 1 calc GR . . . .
H39C H 0.569923 0.534673 0.906784 0.086 Uiso 1 1 calc GR . . . .
O13 O 0.6695(10) 0.3876(4) 0.2763(6) 0.134(3) Uani 1 1 d D . . . .
H13 H 0.693737 0.371988 0.323496 0.200 Uiso 1 1 calc GR . . . .
C40 C 0.8181(10) 0.2753(3) 1.0620(6) 0.083(3) Uani 1 1 d . . . . .
H40A H 0.826223 0.309360 1.061844 0.125 Uiso 1 1 calc GR . . . .
H40B H 0.899867 0.261710 1.097706 0.125 Uiso 1 1 calc GR . . . .
H40C H 0.747681 0.266647 1.087792 0.125 Uiso 1 1 calc GR . . . .
C41 C 0.7362(13) 0.4329(5) 0.2887(10) 0.125(5) Uani 1 1 d D . . . .
H41A H 0.748974 0.443282 0.231945 0.188 Uiso 1 1 calc GR . . . .
H41B H 0.820695 0.429787 0.332981 0.188 Uiso 1 1 calc GR . . . .
H41C H 0.683264 0.455824 0.309507 0.188 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.200(4) . ?
Dy1 O5 2.515(4) . ?
Dy1 O3 2.489(4) . ?
Dy1 O6 2.351(4) . ?
Dy1 O2 2.476(4) . ?
Dy1 O4 2.433(4) . ?
Dy1 N2 2.500(4) . ?
Dy1 N4 2.685(5) . ?
Dy1 N5 2.528(5) . ?
Dy2 Cl1 2.7644(16) . ?
Dy2 O5 2.342(4) . ?
Dy2 O6 2.558(4) . ?
Dy2 O7 2.472(4) . ?
Dy2 O9 2.212(4) . ?
Dy2 O8 2.444(4) . ?
Dy2 N1 2.525(5) . ?
Dy2 N6 2.474(5) . ?
Dy2 N7 2.652(5) . ?
O1 C4 1.311(7) . ?
O5 C5 1.311(7) . ?
O3 H3 0.882(10) . ?
O3 C11 1.442(7) . ?
O6 C1 1.306(7) . ?
O2 H2 0.873(9) . ?
O2 C16 1.455(7) . ?
O7 H7 0.882(10) . ?
O7 C31 1.432(8) . ?
O4 H4 0.879(10) . ?
O4 C39 1.371(9) . ?
O9 C24 1.300(7) . ?
O10 C7 1.384(7) . ?
O10 C37 1.419(7) . ?
O8 H8 0.872(9) . ?
O8 C29 1.434(7) . ?
O11 C18 1.377(8) . ?
O11 C38 1.427(7) . ?
N1 C6 1.334(7) . ?
N1 C9 1.340(7) . ?
N2 N3 1.430(6) . ?
N2 C8 1.289(7) . ?
N3 C1 1.309(7) . ?
N4 C10 1.485(7) . ?
N4 C15 1.499(7) . ?
N4 C22 1.481(7) . ?
N5 C13 1.348(8) . ?
N5 C14 1.347(7) . ?
O12 H12A 0.8400 . ?
O12 C40 1.306(10) . ?
N6 N8 1.411(7) . ?
N6 C23 1.294(8) . ?
N7 C19 1.480(8) . ?
N7 C21 1.487(8) . ?
N7 C34 1.489(7) . ?
C1 C6 1.477(8) . ?
C2 H2A 0.9500 . ?
C2 C6 1.387(8) . ?
C2 C12 1.395(8) . ?
N8 C5 1.302(8) . ?
C3 C4 1.419(8) . ?
C3 C8 1.446(8) . ?
C3 C20 1.402(8) . ?
C4 C7 1.420(8) . ?
C5 C14 1.472(8) . ?
C7 C17 1.369(8) . ?
C8 H8A 0.9500 . ?
C9 C19 1.505(8) . ?
C9 C26 1.382(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C16 1.505(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C15 1.512(8) . ?
C12 H12 0.9500 . ?
C12 C26 1.371(8) . ?
C13 C22 1.506(8) . ?
C13 C25 1.394(9) . ?
C14 C30 1.393(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C32 1.397(9) . ?
C18 C24 1.441(9) . ?
C18 C27 1.378(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C32 1.358(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C31 1.525(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C33 1.453(9) . ?
C24 C33 1.416(9) . ?
C25 H25 0.9500 . ?
C25 C28 1.388(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C36 1.397(10) . ?
C28 H28 0.9500 . ?
C28 C30 1.370(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C34 1.499(9) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 0.9500 . ?
C33 C35 1.405(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C36 1.374(9) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O13 H13 0.8400 . ?
O13 C41 1.470(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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 O5 136.68(13) . . ?
O1 Dy1 O3 137.29(13) . . ?
O1 Dy1 O6 136.83(13) . . ?
O1 Dy1 O2 79.95(14) . . ?
O1 Dy1 O4 77.16(14) . . ?
O1 Dy1 N2 74.31(14) . . ?
O1 Dy1 N4 74.79(14) . . ?
O1 Dy1 N5 86.80(15) . . ?
O5 Dy1 N4 110.66(13) . . ?
O5 Dy1 N5 62.45(14) . . ?
O3 Dy1 O5 74.11(12) . . ?
O3 Dy1 N2 120.98(14) . . ?
O3 Dy1 N4 65.01(13) . . ?
O3 Dy1 N5 86.50(14) . . ?
O6 Dy1 O5 64.58(12) . . ?
O6 Dy1 O3 77.47(13) . . ?
O6 Dy1 O2 94.29(13) . . ?
O6 Dy1 O4 83.04(14) . . ?
O6 Dy1 N2 63.88(13) . . ?
O6 Dy1 N4 141.40(13) . . ?
O6 Dy1 N5 126.99(14) . . ?
O2 Dy1 O5 142.75(12) . . ?
O2 Dy1 O3 71.38(13) . . ?
O2 Dy1 N2 69.19(13) . . ?
O2 Dy1 N4 66.16(13) . . ?
O2 Dy1 N5 127.75(14) . . ?
O4 Dy1 O5 68.38(13) . . ?
O4 Dy1 O3 142.28(13) . . ?
O4 Dy1 O2 142.76(13) . . ?
O4 Dy1 N2 76.52(14) . . ?
O4 Dy1 N4 132.89(14) . . ?
O4 Dy1 N5 79.88(15) . . ?
N2 Dy1 O5 119.76(13) . . ?
N2 Dy1 N4 128.96(14) . . ?
N2 Dy1 N5 152.44(15) . . ?
N5 Dy1 N4 61.60(15) . . ?
O5 Dy2 Cl1 87.71(10) . . ?
O5 Dy2 O6 64.00(12) . . ?
O5 Dy2 O7 76.73(13) . . ?
O5 Dy2 O8 90.70(14) . . ?
O5 Dy2 N1 125.98(14) . . ?
O5 Dy2 N6 65.15(15) . . ?
O5 Dy2 N7 138.68(14) . . ?
O6 Dy2 Cl1 72.16(9) . . ?
O6 Dy2 N7 109.74(14) . . ?
O7 Dy2 Cl1 142.94(10) . . ?
O7 Dy2 O6 70.78(13) . . ?
O7 Dy2 N1 83.43(14) . . ?
O7 Dy2 N6 124.90(15) . . ?
O7 Dy2 N7 63.55(14) . . ?
O9 Dy2 Cl1 78.03(12) . . ?
O9 Dy2 O5 139.06(14) . . ?
O9 Dy2 O6 141.45(14) . . ?
O9 Dy2 O7 134.18(15) . . ?
O9 Dy2 O8 79.62(16) . . ?
O9 Dy2 N1 88.92(15) . . ?
O9 Dy2 N6 74.10(16) . . ?
O9 Dy2 N7 72.91(16) . . ?
O8 Dy2 Cl1 143.59(12) . . ?
O8 Dy2 O6 137.98(14) . . ?
O8 Dy2 O7 71.01(15) . . ?
O8 Dy2 N1 128.98(15) . . ?
O8 Dy2 N6 71.26(16) . . ?
O8 Dy2 N7 66.78(15) . . ?
N1 Dy2 Cl1 78.93(11) . . ?
N1 Dy2 O6 62.06(13) . . ?
N1 Dy2 N7 62.33(15) . . ?
N6 Dy2 Cl1 75.16(13) . . ?
N6 Dy2 O6 119.44(14) . . ?
N6 Dy2 N1 151.39(16) . . ?
N6 Dy2 N7 130.09(16) . . ?
N7 Dy2 Cl1 131.12(11) . . ?
C4 O1 Dy1 141.0(3) . . ?
Dy2 O5 Dy1 116.65(15) . . ?
C5 O5 Dy1 116.6(3) . . ?
C5 O5 Dy2 119.0(3) . . ?
Dy1 O3 H3 133.7(19) . . ?
C11 O3 Dy1 110.9(3) . . ?
C11 O3 H3 108.0(17) . . ?
Dy1 O6 Dy2 114.65(15) . . ?
C1 O6 Dy1 121.9(3) . . ?
C1 O6 Dy2 116.5(3) . . ?
Dy1 O2 H2 129.6(15) . . ?
C16 O2 Dy1 120.5(3) . . ?
C16 O2 H2 108.8(15) . . ?
Dy2 O7 H7 131.1(19) . . ?
C31 O7 Dy2 114.3(3) . . ?
C31 O7 H7 106.8(17) . . ?
Dy1 O4 H4 114.4(15) . . ?
C39 O4 Dy1 133.2(4) . . ?
C39 O4 H4 105.8(16) . . ?
C24 O9 Dy2 141.2(4) . . ?
C7 O10 C37 116.5(5) . . ?
Dy2 O8 H8 128.9(16) . . ?
C29 O8 Dy2 120.9(3) . . ?
C29 O8 H8 109.2(16) . . ?
C18 O11 C38 116.2(5) . . ?
C6 N1 Dy2 119.9(4) . . ?
C6 N1 C9 120.2(5) . . ?
C9 N1 Dy2 119.2(4) . . ?
N3 N2 Dy1 118.5(3) . . ?
C8 N2 Dy1 129.7(4) . . ?
C8 N2 N3 111.8(4) . . ?
C1 N3 N2 110.7(4) . . ?
C10 N4 Dy1 107.9(3) . . ?
C10 N4 C15 109.3(4) . . ?
C15 N4 Dy1 112.2(3) . . ?
C22 N4 Dy1 106.4(3) . . ?
C22 N4 C10 109.2(4) . . ?
C22 N4 C15 111.7(4) . . ?
C13 N5 Dy1 121.8(4) . . ?
C14 N5 Dy1 119.1(4) . . ?
C14 N5 C13 118.8(5) . . ?
C40 O12 H12A 109.5 . . ?
N8 N6 Dy2 118.2(3) . . ?
C23 N6 Dy2 130.0(4) . . ?
C23 N6 N8 111.6(5) . . ?
C19 N7 Dy2 105.4(4) . . ?
C19 N7 C21 110.9(5) . . ?
C19 N7 C34 110.1(5) . . ?
C21 N7 Dy2 114.2(3) . . ?
C21 N7 C34 109.8(5) . . ?
C34 N7 Dy2 106.3(4) . . ?
O6 C1 N3 124.6(5) . . ?
O6 C1 C6 116.2(5) . . ?
N3 C1 C6 119.2(5) . . ?
C6 C2 H2A 120.8 . . ?
C6 C2 C12 118.4(5) . . ?
C12 C2 H2A 120.8 . . ?
C5 N8 N6 110.6(5) . . ?
C4 C3 C8 123.7(5) . . ?
C20 C3 C4 120.2(5) . . ?
C20 C3 C8 116.0(5) . . ?
O1 C4 C3 123.7(5) . . ?
O1 C4 C7 120.1(5) . . ?
C3 C4 C7 116.2(5) . . ?
O5 C5 C14 116.0(5) . . ?
N8 C5 O5 126.6(6) . . ?
N8 C5 C14 117.3(5) . . ?
N1 C6 C1 114.6(5) . . ?
N1 C6 C2 121.2(5) . . ?
C2 C6 C1 124.1(5) . . ?
O10 C7 C4 114.2(5) . . ?
C17 C7 O10 123.7(5) . . ?
C17 C7 C4 122.1(6) . . ?
N2 C8 C3 126.6(5) . . ?
N2 C8 H8A 116.7 . . ?
C3 C8 H8A 116.7 . . ?
N1 C9 C19 115.8(5) . . ?
N1 C9 C26 121.5(5) . . ?
C26 C9 C19 122.7(5) . . ?
N4 C10 H10A 109.6 . . ?
N4 C10 H10B 109.6 . . ?
N4 C10 C16 110.4(5) . . ?
H10A C10 H10B 108.1 . . ?
C16 C10 H10A 109.6 . . ?
C16 C10 H10B 109.6 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 C15 110.8(5) . . ?
H11A C11 H11B 108.1 . . ?
C15 C11 H11A 109.5 . . ?
C15 C11 H11B 109.5 . . ?
C2 C12 H12 120.1 . . ?
C26 C12 C2 119.7(5) . . ?
C26 C12 H12 120.1 . . ?
N5 C13 C22 114.9(5) . . ?
N5 C13 C25 121.9(6) . . ?
C25 C13 C22 123.3(6) . . ?
N5 C14 C5 114.0(5) . . ?
N5 C14 C30 121.6(6) . . ?
C30 C14 C5 124.3(5) . . ?
N4 C15 C11 112.9(5) . . ?
N4 C15 H15A 109.0 . . ?
N4 C15 H15B 109.0 . . ?
C11 C15 H15A 109.0 . . ?
C11 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O2 C16 C10 108.8(5) . . ?
O2 C16 H16A 109.9 . . ?
O2 C16 H16B 109.9 . . ?
C10 C16 H16A 109.9 . . ?
C10 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C7 C17 H17 119.7 . . ?
C7 C17 C32 120.5(6) . . ?
C32 C17 H17 119.7 . . ?
O11 C18 C24 114.0(5) . . ?
O11 C18 C27 124.8(6) . . ?
C27 C18 C24 121.1(6) . . ?
N7 C19 C9 110.1(5) . . ?
N7 C19 H19A 109.6 . . ?
N7 C19 H19B 109.6 . . ?
C9 C19 H19A 109.6 . . ?
C9 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
C3 C20 H20 119.1 . . ?
C32 C20 C3 121.7(6) . . ?
C32 C20 H20 119.1 . . ?
N7 C21 H21A 109.0 . . ?
N7 C21 H21B 109.0 . . ?
N7 C21 C31 112.7(5) . . ?
H21A C21 H21B 107.8 . . ?
C31 C21 H21A 109.0 . . ?
C31 C21 H21B 109.0 . . ?
N4 C22 C13 109.3(5) . . ?
N4 C22 H22A 109.8 . . ?
N4 C22 H22B 109.8 . . ?
C13 C22 H22A 109.8 . . ?
C13 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
N6 C23 H23 116.5 . . ?
N6 C23 C33 127.1(6) . . ?
C33 C23 H23 116.5 . . ?
O9 C24 C18 119.0(6) . . ?
O9 C24 C33 124.5(6) . . ?
C33 C24 C18 116.5(6) . . ?
C13 C25 H25 120.5 . . ?
C28 C25 C13 118.9(6) . . ?
C28 C25 H25 120.5 . . ?
C9 C26 H26 120.6 . . ?
C12 C26 C9 118.8(5) . . ?
C12 C26 H26 120.6 . . ?
C18 C27 H27 119.6 . . ?
C18 C27 C36 120.8(6) . . ?
C36 C27 H27 119.6 . . ?
C25 C28 H28 120.5 . . ?
C30 C28 C25 119.0(6) . . ?
C30 C28 H28 120.5 . . ?
O8 C29 H29A 109.9 . . ?
O8 C29 H29B 109.9 . . ?
O8 C29 C34 108.8(5) . . ?
H29A C29 H29B 108.3 . . ?
C34 C29 H29A 109.9 . . ?
C34 C29 H29B 109.9 . . ?
C14 C30 H30 120.2 . . ?
C28 C30 C14 119.6(6) . . ?
C28 C30 H30 120.2 . . ?
O7 C31 C21 107.1(5) . . ?
O7 C31 H31A 110.3 . . ?
O7 C31 H31B 110.3 . . ?
C21 C31 H31A 110.3 . . ?
C21 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C17 C32 H32 120.4 . . ?
C20 C32 C17 119.2(6) . . ?
C20 C32 H32 120.4 . . ?
C24 C33 C23 122.4(6) . . ?
C35 C33 C23 116.8(6) . . ?
C35 C33 C24 120.8(6) . . ?
N7 C34 C29 110.6(5) . . ?
N7 C34 H34A 109.5 . . ?
N7 C34 H34B 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C33 C35 H35 119.5 . . ?
C36 C35 C33 121.0(7) . . ?
C36 C35 H35 119.5 . . ?
C27 C36 H36 120.2 . . ?
C35 C36 C27 119.6(6) . . ?
C35 C36 H36 120.2 . . ?
O10 C37 H37A 109.5 . . ?
O10 C37 H37B 109.5 . . ?
O10 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O11 C38 H38A 109.5 . . ?
O11 C38 H38B 109.5 . . ?
O11 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 O13 H13 109.5 . . ?
O12 C40 H40A 109.5 . . ?
O12 C40 H40B 109.5 . . ?
O12 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 H41A 109.5 . . ?
O13 C41 H41B 109.5 . . ?
O13 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1999026'
loop_
_audit_author_name
_audit_author_address
Li
;Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-06-30 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_audit_creation_date             2020-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H47 Dy2 N9 O11 S, C H4 O'
_chemical_formula_sum            'C41 H51 Dy2 N9 O12 S'
_chemical_formula_weight         1218.97
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5797(6)
_cell_length_b                   21.9434(9)
_cell_length_c                   15.8475(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.407(2)
_cell_angle_gamma                90
_cell_volume                     4541.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    173
_cell_measurement_theta_max      59.42
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.436
_exptl_absorpt_correction_T_max  0.025
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27644
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        59.412
_diffrn_reflns_theta_max         59.412
_diffrn_reflns_theta_min         3.384
_diffrn_ambient_temperature      173
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5700
_reflns_number_total             6554
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6554
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.317
_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)+(0.0358P)²+12.1427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 O7-H7
 0.85 with sigma of 0.01
 O3-H3
 0.85 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 H3-H2
 2.5 with sigma of 0.02
 C25-H8
 1.887906 with sigma of 0.02
 Dy2-H8
 3.066052 with sigma of 0.02
 C14-H7
 1.885022 with sigma of 0.02
 Dy2-H7
 2.896987 with sigma of 0.02
 C34-H3
 1.881468 with sigma of 0.02
 Dy1-H3
 3.026064 with sigma of 0.02
 C5-H2
 1.903468 with sigma of 0.02
 Dy1-H2
 3.185409 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Everything fixed:
 O3, H3, O4, O9, O2, H2, O1, O8, H8, O10, N1, N2, O11, N3, N4
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C21(H21A,H21B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C32(H32A,H32B), C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C13(H13), C19(H19), C20(H20), C23(H23), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C35(H35), C37(H37), C41(H41)
4.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
4.e Idealised tetrahedral OH refined as rotating group:
 O12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.85228(2) 0.41295(2) 0.34137(2) 0.01572(10) Uani 1 1 d D . . . .
Dy2 Dy 0.59055(2) 0.51597(2) 0.25550(2) 0.01599(10) Uani 1 1 d D . . . .
S1 S 0.38196(13) 0.32459(8) 0.25193(14) 0.0533(5) Uani 1 1 d . . . . .
O6 O 0.7347(2) 0.46227(15) 0.3829(2) 0.0143(7) Uani 1 1 d . . . . .
O7 O 0.7388(2) 0.57539(15) 0.2979(2) 0.0202(8) Uani 1 1 d D . . . .
H7 H 0.7962(12) 0.5597(9) 0.309(4) 0.030 Uiso 1 1 d D U . . .
O5 O 0.6938(2) 0.45772(15) 0.2074(2) 0.0151(7) Uani 1 1 d . . . . .
O3 O 0.898340 0.514390 0.335880 0.017 Uani 1 1 d D . . . .
H3 H 0.870540 0.521040 0.365620 0.026 Uiso 1 1 d D U . . .
O4 O 0.704520 0.343540 0.280240 0.025 Uani 1 1 d . . . . .
O9 O 0.424400 0.531120 0.209950 0.023 Uani 1 1 d . . . . .
O2 O 1.017470 0.431810 0.487690 0.020 Uani 1 1 d D . . . .
H2 H 1.040170 0.419770 0.542460 0.030 Uiso 1 1 d D U . . .
O1 O 0.927390 0.320850 0.375690 0.023 Uani 1 1 d . . . . .
O8 O 0.550280 0.589550 0.126180 0.023 Uani 1 1 d D . . . .
H8 H 0.522800 0.582170 0.067760 0.035 Uiso 1 1 d D U . . .
O10 O 0.263790 0.577080 0.222230 0.032 Uani 1 1 d . . . . .
N1 N 0.774410 0.404310 0.516760 0.020 Uani 1 1 d . . . . .
N2 N 0.496810 0.459970 0.103470 0.018 Uani 1 1 d . . . . .
O11 O 1.077120 0.251450 0.375250 0.038 Uani 1 1 d . . . . .
N3 N 0.823890 0.396550 0.170490 0.017 Uani 1 1 d . . . . .
N4 N 0.557900 0.430690 0.066050 0.020 Uani 1 1 d . . . . .
N5 N 1.0107(3) 0.42264(19) 0.3043(3) 0.0179(10) Uani 1 1 d . . . . .
N6 N 0.8405(3) 0.37396(19) 0.4867(3) 0.0192(10) Uani 1 1 d . . . . .
N7 N 0.5736(3) 0.62866(19) 0.3036(3) 0.0181(9) Uani 1 1 d . . . . .
N8 N 0.5333(3) 0.4128(2) 0.2876(3) 0.0247(11) Uani 1 1 d . . . . .
C1 C 0.7294(4) 0.4031(2) 0.0983(3) 0.0192(12) Uani 1 1 d . . . . .
C2 C 0.5674(4) 0.5788(2) 0.4403(4) 0.0203(12) Uani 1 1 d . . . . .
C3 C 0.4011(4) 0.4455(3) 0.0594(4) 0.0239(12) Uani 1 1 d . . . . .
H3A H 0.382312 0.418244 0.007758 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6620(4) 0.4898(2) 0.4846(3) 0.0185(12) Uani 1 1 d . . . . .
C5 C 1.1041(4) 0.4493(2) 0.4716(4) 0.0209(12) Uani 1 1 d D . . . .
H5A H 1.168621 0.442781 0.529590 0.025 Uiso 1 1 calc R U . . .
H5B H 1.099278 0.492952 0.454610 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7261(3) 0.4480(2) 0.4587(3) 0.0175(11) Uani 1 1 d . . . . .
C7 C 0.9841(4) 0.2910(2) 0.4525(4) 0.0209(12) Uani 1 1 d . . . . .
C8 C 0.3200(4) 0.4666(3) 0.0806(4) 0.0244(13) Uani 1 1 d . . . . .
C10 C 0.3352(4) 0.5095(2) 0.1528(4) 0.0214(12) Uani 1 1 d . . . . .
C11 C 0.6548(4) 0.4326(2) 0.1251(4) 0.0181(11) Uani 1 1 d . . . . .
C12 C 0.4707(4) 0.3756(3) 0.2718(4) 0.0251(13) Uani 1 1 d . . . . .
C13 C 0.6608(4) 0.4900(3) 0.5712(4) 0.0247(13) Uani 1 1 d . . . . .
H13 H 0.692909 0.458250 0.615459 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7539(4) 0.6378(2) 0.3240(4) 0.0204(12) Uani 1 1 d D . . . .
H14A H 0.744952 0.663090 0.269109 0.025 Uiso 1 1 calc R U . . .
H14B H 0.824289 0.644161 0.374361 0.025 Uiso 1 1 calc R U . . .
C15 C 1.0033(4) 0.3754(3) 0.2357(4) 0.0228(12) Uani 1 1 d . . . . .
H15A H 1.014453 0.334746 0.265913 0.027 Uiso 1 1 calc R U . . .
H15B H 1.057180 0.382009 0.214766 0.027 Uiso 1 1 calc R U . . .
C16 C 1.0124(4) 0.4852(2) 0.2681(4) 0.0228(12) Uani 1 1 d . . . . .
H16A H 1.009594 0.481954 0.204710 0.027 Uiso 1 1 calc R U . . .
H16B H 1.077953 0.505080 0.310011 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9700(4) 0.2941(2) 0.5359(4) 0.0223(12) Uani 1 1 d . . . . .
C18 C 0.2452(4) 0.5300(3) 0.1590(4) 0.0264(13) Uani 1 1 d . . . . .
C19 C 0.6113(4) 0.5376(3) 0.5923(4) 0.0271(14) Uani 1 1 d . . . . .
H19 H 0.608856 0.538858 0.651172 0.033 Uiso 1 1 calc R U . . .
C20 C 1.0341(4) 0.2605(2) 0.6166(4) 0.0241(13) Uani 1 1 d . . . . .
H20 H 1.022964 0.262654 0.671211 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5110(4) 0.6639(2) 0.2166(4) 0.0238(12) Uani 1 1 d . . . . .
H21A H 0.516454 0.707818 0.232205 0.029 Uiso 1 1 calc R U . . .
H21B H 0.438232 0.651935 0.192899 0.029 Uiso 1 1 calc R U . . .
C22 C 0.9000(4) 0.3772(2) 0.1522(4) 0.0198(12) Uani 1 1 d . . . . .
C23 C 0.8940(4) 0.3320(2) 0.5446(4) 0.0222(12) Uani 1 1 d . . . . .
H23 H 0.882244 0.325515 0.598219 0.027 Uiso 1 1 calc R U . . .
C24 C 1.0654(4) 0.2522(3) 0.4569(4) 0.0257(13) Uani 1 1 d . . . . .
C25 C 0.5441(4) 0.6536(2) 0.1402(4) 0.0252(13) Uani 1 1 d D . . . .
H25A H 0.494159 0.672651 0.080850 0.030 Uiso 1 1 calc R U . . .
H25B H 0.611719 0.672737 0.158284 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5187(4) 0.6265(2) 0.3635(4) 0.0226(12) Uani 1 1 d . . . . .
H26A H 0.445769 0.616296 0.324153 0.027 Uiso 1 1 calc R U . . .
H26B H 0.522046 0.666941 0.392406 0.027 Uiso 1 1 calc R U . . .
C27 C 1.1038(4) 0.4114(2) 0.3937(4) 0.0232(13) Uani 1 1 d . . . . .
H27A H 1.165328 0.420923 0.384794 0.028 Uiso 1 1 calc R U . . .
H27B H 1.106839 0.367765 0.410617 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7860(4) 0.3644(3) -0.0108(4) 0.0256(13) Uani 1 1 d . . . . .
H28 H 0.772238 0.351226 -0.072451 0.031 Uiso 1 1 calc R U . . .
C29 C 1.1120(4) 0.2247(2) 0.6184(4) 0.0271(13) Uani 1 1 d . . . . .
H29 H 1.155278 0.203182 0.673921 0.033 Uiso 1 1 calc R U . . .
C30 C 1.1270(4) 0.2204(3) 0.5370(4) 0.0294(14) Uani 1 1 d . . . . .
H30 H 1.180210 0.195317 0.537273 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1507(4) 0.5058(3) 0.1039(4) 0.0370(16) Uani 1 1 d . . . . .
H31 H 0.093036 0.519205 0.111766 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6766(4) 0.6564(3) 0.3589(4) 0.0221(12) Uani 1 1 d . . . . .
H32A H 0.702562 0.644260 0.425731 0.026 Uiso 1 1 calc R U . . .
H32B H 0.669712 0.701372 0.355736 0.026 Uiso 1 1 calc R U . . .
C33 C 0.8832(4) 0.3605(3) 0.0617(4) 0.0256(13) Uani 1 1 d . . . . .
H33 H 0.938304 0.346616 0.050206 0.031 Uiso 1 1 calc R U . . .
C34 C 0.9253(4) 0.5250(3) 0.2620(4) 0.0300(14) Uani 1 1 d D . . . .
H34A H 0.944981 0.568254 0.263272 0.036 Uiso 1 1 calc R U . . .
H34B H 0.864790 0.517398 0.201052 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2222(4) 0.4437(3) 0.0239(4) 0.0352(15) Uani 1 1 d . . . . .
H35 H 0.213215 0.414983 -0.024054 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1766(4) 0.6078(3) 0.2205(5) 0.0411(17) Uani 1 1 d . . . . .
H36A H 0.132249 0.621426 0.156176 0.062 Uiso 1 1 calc R U . . .
H36B H 0.199187 0.643146 0.262627 0.062 Uiso 1 1 calc R U . . .
H36C H 0.138432 0.579867 0.241533 0.062 Uiso 1 1 calc R U . . .
C37 C 0.1384(4) 0.4619(3) 0.0363(5) 0.0444(18) Uani 1 1 d . . . . .
H37 H 0.072867 0.444637 -0.000900 0.053 Uiso 1 1 calc R U . . .
O12 O 0.6673(7) 0.3242(4) 0.5876(6) 0.118(3) Uani 1 1 d . . . . .
H12 H 0.694675 0.349327 0.565813 0.177 Uiso 1 1 calc R U . . .
C38 C 0.6969(5) 0.2803(3) 0.2959(6) 0.057(2) Uani 1 1 d . . . . .
H38A H 0.633815 0.263882 0.245518 0.086 Uiso 1 1 calc R U . . .
H38B H 0.695674 0.274565 0.356740 0.086 Uiso 1 1 calc R U . . .
H38C H 0.756067 0.258809 0.296331 0.086 Uiso 1 1 calc R U . . .
C39 C 1.1681(6) 0.2249(4) 0.3816(5) 0.074(3) Uani 1 1 d . . . . .
H39A H 1.173294 0.232193 0.322827 0.111 Uiso 1 1 calc R U . . .
H39B H 1.167033 0.180977 0.391972 0.111 Uiso 1 1 calc R U . . .
H39C H 1.227129 0.243236 0.434274 0.111 Uiso 1 1 calc R U . . .
C40 C 0.6365(11) 0.2698(7) 0.5276(11) 0.161(6) Uani 1 1 d . U . . .
H40A H 0.595405 0.281965 0.461870 0.241 Uiso 1 1 calc R U . . .
H40B H 0.595941 0.243039 0.547484 0.241 Uiso 1 1 calc R U . . .
H40C H 0.697747 0.248016 0.533346 0.241 Uiso 1 1 calc R U . . .
N9 N 0.6125(3) 0.53240(19) 0.4190(3) 0.0173(9) Uani 1 1 d . . . . .
C41 C 0.5661(4) 0.5828(3) 0.5270(4) 0.0254(13) Uani 1 1 d . . . . .
H41 H 0.534124 0.616380 0.541021 0.030 Uiso 1 1 calc R U . . .
C0AA C 0.7091(4) 0.3876(3) 0.0074(4) 0.0233(13) Uani 1 1 d . . . . .
H0AA H 0.652(4) 0.395(2) -0.034(4) 0.024(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.356(3) . ?
Dy1 O5 2.540(3) . ?
Dy1 O3 2.3378(3) . ?
Dy1 H3 2.3985 . ?
Dy1 O4 2.4582(3) . ?
Dy1 O2 2.5261(3) . ?
Dy1 O1 2.2472(3) . ?
Dy1 N3 2.5763(3) . ?
Dy1 N5 2.633(4) . ?
Dy1 N6 2.534(4) . ?
Dy2 O6 2.471(3) . ?
Dy2 O7 2.352(3) . ?
Dy2 O5 2.345(3) . ?
Dy2 O9 2.2236(3) . ?
Dy2 O8 2.4661(3) . ?
Dy2 N2 2.5007(3) . ?
Dy2 N7 2.632(4) . ?
Dy2 N8 2.542(4) . ?
Dy2 N9 2.492(4) . ?
S1 C12 1.632(6) . ?
O6 C6 1.300(6) . ?
O7 H7 0.847(9) . ?
O7 C14 1.420(6) . ?
O5 C11 1.292(6) . ?
O3 H3 0.7600 . ?
O3 C34 1.411(5) . ?
O4 C38 1.423(6) . ?
O9 C10 1.300(5) . ?
O2 H2 0.8229 . ?
O2 C5 1.447(5) . ?
O1 C7 1.304(5) . ?
O8 H8 0.8449 . ?
O8 C25 1.432(5) . ?
O10 C18 1.380(6) . ?
O10 C36 1.429(5) . ?
N1 N6 1.416(4) . ?
N1 C6 1.297(5) . ?
N2 N4 1.4239 . ?
N2 C3 1.291(5) . ?
O11 C24 1.378(5) . ?
O11 C39 1.410(7) . ?
N3 C1 1.351(5) . ?
N3 C22 1.335(5) . ?
N4 C11 1.303(5) . ?
N5 C15 1.472(6) . ?
N5 C16 1.493(7) . ?
N5 C27 1.483(6) . ?
N6 C23 1.288(6) . ?
N7 C21 1.486(6) . ?
N7 C26 1.489(6) . ?
N7 C32 1.492(6) . ?
N8 C12 1.165(7) . ?
C1 C11 1.482(7) . ?
C1 C0AA 1.377(7) . ?
C2 C26 1.521(7) . ?
C2 N9 1.334(6) . ?
C2 C41 1.385(7) . ?
C3 H3A 0.9500 . ?
C3 C8 1.442(7) . ?
C4 C6 1.493(7) . ?
C4 C13 1.381(7) . ?
C4 N9 1.344(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C27 1.487(7) . ?
C7 C17 1.425(7) . ?
C7 C24 1.436(7) . ?
C8 C10 1.421(8) . ?
C8 C35 1.398(7) . ?
C10 C18 1.431(7) . ?
C13 H13 0.9500 . ?
C13 C19 1.393(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C32 1.516(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C22 1.500(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C34 1.507(7) . ?
C17 C20 1.411(7) . ?
C17 C23 1.441(7) . ?
C18 C31 1.368(8) . ?
C19 H19 0.9500 . ?
C19 C41 1.371(8) . ?
C20 H20 0.9500 . ?
C20 C29 1.370(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C25 1.507(7) . ?
C22 C33 1.392(7) . ?
C23 H23 0.9500 . ?
C24 C30 1.375(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C33 1.373(7) . ?
C28 C0AA 1.375(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C37 1.391(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C37 1.381(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
O12 H12 0.8400 . ?
O12 C40 1.466(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C0AA H0AA 0.81(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Dy1 O5 63.33(10) . . ?
O6 Dy1 H3 62.9 . . ?
O6 Dy1 O4 77.03(8) . . ?
O6 Dy1 O2 100.58(7) . . ?
O6 Dy1 N3 124.15(7) . . ?
O6 Dy1 N5 147.69(12) . . ?
O6 Dy1 N6 63.18(12) . . ?
O5 Dy1 H3 75.3 . . ?
O5 Dy1 N3 60.93(7) . . ?
O5 Dy1 N5 110.17(11) . . ?
O3 Dy1 O6 80.20(8) . . ?
O3 Dy1 O5 76.72(7) . . ?
O3 Dy1 H3 18.4 . . ?
O3 Dy1 O4 142.297(12) . . ?
O3 Dy1 O2 72.891(8) . . ?
O3 Dy1 N3 90.481(10) . . ?
O3 Dy1 N5 67.65(9) . . ?
O3 Dy1 N6 119.48(10) . . ?
O4 Dy1 O5 66.30(7) . . ?
O4 Dy1 H3 133.7 . . ?
O4 Dy1 O2 140.707(13) . . ?
O4 Dy1 N3 78.243(8) . . ?
O4 Dy1 N5 131.61(9) . . ?
O4 Dy1 N6 75.35(9) . . ?
O2 Dy1 O5 147.75(7) . . ?
O2 Dy1 H3 72.4 . . ?
O2 Dy1 N3 129.022(11) . . ?
O2 Dy1 N5 67.58(9) . . ?
O2 Dy1 N6 69.10(9) . . ?
O1 Dy1 O6 133.04(8) . . ?
O1 Dy1 O5 135.61(7) . . ?
O1 Dy1 O3 138.434(12) . . ?
O1 Dy1 H3 147.5 . . ?
O1 Dy1 O4 77.611(9) . . ?
O1 Dy1 O2 76.238(8) . . ?
O1 Dy1 N3 87.818(10) . . ?
O1 Dy1 N5 75.23(9) . . ?
O1 Dy1 N6 72.49(9) . . ?
N3 Dy1 H3 105.1 . . ?
N3 Dy1 N5 61.55(9) . . ?
N5 Dy1 H3 84.8 . . ?
N6 Dy1 O5 119.09(11) . . ?
N6 Dy1 H3 103.6 . . ?
N6 Dy1 N3 149.80(10) . . ?
N6 Dy1 N5 130.62(12) . . ?
O6 Dy2 N2 117.05(7) . . ?
O6 Dy2 N7 111.52(11) . . ?
O6 Dy2 N8 69.33(12) . . ?
O6 Dy2 N9 63.25(11) . . ?
O7 Dy2 O6 72.03(11) . . ?
O7 Dy2 O8 73.93(8) . . ?
O7 Dy2 N2 125.92(9) . . ?
O7 Dy2 N7 65.75(11) . . ?
O7 Dy2 N8 141.12(13) . . ?
O7 Dy2 N9 86.91(12) . . ?
O5 Dy2 O6 64.56(10) . . ?
O5 Dy2 O7 75.75(11) . . ?
O5 Dy2 O8 92.10(8) . . ?
O5 Dy2 N2 64.77(7) . . ?
O5 Dy2 N7 139.72(12) . . ?
O5 Dy2 N8 83.96(13) . . ?
O5 Dy2 N9 127.78(12) . . ?
O9 Dy2 O6 138.09(7) . . ?
O9 Dy2 O7 137.73(8) . . ?
O9 Dy2 O5 137.72(8) . . ?
O9 Dy2 O8 79.045(9) . . ?
O9 Dy2 N2 73.203(8) . . ?
O9 Dy2 N7 73.99(8) . . ?
O9 Dy2 N8 77.94(10) . . ?
O9 Dy2 N9 86.19(9) . . ?
O8 Dy2 O6 142.46(7) . . ?
O8 Dy2 N2 72.240(8) . . ?
O8 Dy2 N7 66.86(9) . . ?
O8 Dy2 N8 140.51(10) . . ?
O8 Dy2 N9 129.97(10) . . ?
N2 Dy2 N7 131.24(9) . . ?
N2 Dy2 N8 70.60(10) . . ?
N8 Dy2 N7 134.24(13) . . ?
N9 Dy2 N2 146.66(9) . . ?
N9 Dy2 N7 63.13(13) . . ?
N9 Dy2 N8 79.77(14) . . ?
Dy1 O6 Dy2 116.79(12) . . ?
C6 O6 Dy1 121.9(3) . . ?
C6 O6 Dy2 118.3(3) . . ?
Dy2 O7 H7 122.0(14) . . ?
C14 O7 Dy2 128.5(3) . . ?
C14 O7 H7 108.7(14) . . ?
Dy2 O5 Dy1 114.58(12) . . ?
C11 O5 Dy1 120.5(3) . . ?
C11 O5 Dy2 120.2(3) . . ?
Dy1 O3 H3 85.3 . . ?
C34 O3 Dy1 112.2(2) . . ?
C34 O3 H3 154.9 . . ?
C38 O4 Dy1 131.2(3) . . ?
C10 O9 Dy2 141.2(2) . . ?
Dy1 O2 H2 133.4 . . ?
C5 O2 Dy1 115.6(2) . . ?
C5 O2 H2 107.3 . . ?
C7 O1 Dy1 135.7(2) . . ?
Dy2 O8 H8 127.4 . . ?
C25 O8 Dy2 121.5(2) . . ?
C25 O8 H8 109.0 . . ?
C18 O10 C36 117.0(4) . . ?
C6 N1 N6 110.1(3) . . ?
N4 N2 Dy2 116.608(7) . . ?
C3 N2 Dy2 129.7(2) . . ?
C3 N2 N4 112.9(2) . . ?
C24 O11 C39 116.3(4) . . ?
C1 N3 Dy1 120.2(2) . . ?
C22 N3 Dy1 120.8(2) . . ?
C22 N3 C1 118.8(3) . . ?
C11 N4 N2 111.5(2) . . ?
C15 N5 Dy1 108.9(3) . . ?
C15 N5 C16 111.9(4) . . ?
C15 N5 C27 108.9(4) . . ?
C16 N5 Dy1 109.0(3) . . ?
C27 N5 Dy1 107.1(3) . . ?
C27 N5 C16 110.8(4) . . ?
N1 N6 Dy1 118.6(2) . . ?
C23 N6 Dy1 128.6(3) . . ?
C23 N6 N1 112.6(4) . . ?
C21 N7 Dy2 108.5(3) . . ?
C21 N7 C26 109.0(4) . . ?
C21 N7 C32 112.0(4) . . ?
C26 N7 Dy2 107.5(3) . . ?
C26 N7 C32 108.9(4) . . ?
C32 N7 Dy2 110.8(3) . . ?
C12 N8 Dy2 151.2(4) . . ?
N3 C1 C11 113.9(4) . . ?
N3 C1 C0AA 121.6(4) . . ?
C0AA C1 C11 124.3(5) . . ?
N9 C2 C26 115.4(4) . . ?
N9 C2 C41 121.7(5) . . ?
C41 C2 C26 122.9(5) . . ?
N2 C3 H3A 116.7 . . ?
N2 C3 C8 126.6(5) . . ?
C8 C3 H3A 116.7 . . ?
C13 C4 C6 124.1(5) . . ?
N9 C4 C6 113.7(4) . . ?
N9 C4 C13 121.9(5) . . ?
O2 C5 H5A 110.0 . . ?
O2 C5 H5B 110.0 . . ?
O2 C5 C27 108.5(4) . . ?
H5A C5 H5B 108.4 . . ?
C27 C5 H5A 110.0 . . ?
C27 C5 H5B 110.0 . . ?
O6 C6 C4 115.7(4) . . ?
N1 C6 O6 126.1(4) . . ?
N1 C6 C4 117.9(4) . . ?
O1 C7 C17 123.3(4) . . ?
O1 C7 C24 120.6(4) . . ?
C17 C7 C24 116.0(5) . . ?
C10 C8 C3 123.4(5) . . ?
C35 C8 C3 116.3(5) . . ?
C35 C8 C10 120.3(5) . . ?
O9 C10 C8 123.5(4) . . ?
O9 C10 C18 120.1(5) . . ?
C8 C10 C18 116.4(5) . . ?
O5 C11 N4 126.0(4) . . ?
O5 C11 C1 115.3(4) . . ?
N4 C11 C1 118.7(4) . . ?
N8 C12 S1 178.3(5) . . ?
C4 C13 H13 120.8 . . ?
C4 C13 C19 118.4(5) . . ?
C19 C13 H13 120.8 . . ?
O7 C14 H14A 109.9 . . ?
O7 C14 H14B 109.9 . . ?
O7 C14 C32 108.8(4) . . ?
H14A C14 H14B 108.3 . . ?
C32 C14 H14A 109.9 . . ?
C32 C14 H14B 109.9 . . ?
N5 C15 H15A 109.6 . . ?
N5 C15 H15B 109.6 . . ?
N5 C15 C22 110.4(4) . . ?
H15A C15 H15B 108.1 . . ?
C22 C15 H15A 109.6 . . ?
C22 C15 H15B 109.6 . . ?
N5 C16 H16A 108.9 . . ?
N5 C16 H16B 108.9 . . ?
N5 C16 C34 113.6(4) . . ?
H16A C16 H16B 107.7 . . ?
C34 C16 H16A 108.9 . . ?
C34 C16 H16B 108.9 . . ?
C7 C17 C23 123.3(5) . . ?
C20 C17 C7 120.4(5) . . ?
C20 C17 C23 116.3(5) . . ?
O10 C18 C10 113.3(4) . . ?
C31 C18 O10 124.8(5) . . ?
C31 C18 C10 121.9(6) . . ?
C13 C19 H19 120.4 . . ?
C41 C19 C13 119.2(5) . . ?
C41 C19 H19 120.4 . . ?
C17 C20 H20 119.1 . . ?
C29 C20 C17 121.8(5) . . ?
C29 C20 H20 119.1 . . ?
N7 C21 H21A 109.1 . . ?
N7 C21 H21B 109.1 . . ?
N7 C21 C25 112.6(4) . . ?
H21A C21 H21B 107.8 . . ?
C25 C21 H21A 109.1 . . ?
C25 C21 H21B 109.1 . . ?
N3 C22 C15 115.0(4) . . ?
N3 C22 C33 121.7(4) . . ?
C33 C22 C15 123.3(4) . . ?
N6 C23 C17 126.4(5) . . ?
N6 C23 H23 116.8 . . ?
C17 C23 H23 116.8 . . ?
O11 C24 C7 114.0(4) . . ?
C30 C24 O11 123.9(4) . . ?
C30 C24 C7 122.1(5) . . ?
O8 C25 C21 109.7(4) . . ?
O8 C25 H25A 109.7 . . ?
O8 C25 H25B 109.7 . . ?
C21 C25 H25A 109.7 . . ?
C21 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N7 C26 C2 109.9(4) . . ?
N7 C26 H26A 109.7 . . ?
N7 C26 H26B 109.7 . . ?
C2 C26 H26A 109.7 . . ?
C2 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N5 C27 C5 111.3(4) . . ?
N5 C27 H27A 109.4 . . ?
N5 C27 H27B 109.4 . . ?
C5 C27 H27A 109.4 . . ?
C5 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C33 C28 H28 120.6 . . ?
C33 C28 C0AA 118.7(5) . . ?
C0AA C28 H28 120.6 . . ?
C20 C29 H29 120.5 . . ?
C20 C29 C30 119.1(5) . . ?
C30 C29 H29 120.5 . . ?
C24 C30 C29 120.6(5) . . ?
C24 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C18 C31 H31 119.7 . . ?
C18 C31 C37 120.6(5) . . ?
C37 C31 H31 119.7 . . ?
N7 C32 C14 113.2(4) . . ?
N7 C32 H32A 108.9 . . ?
N7 C32 H32B 108.9 . . ?
C14 C32 H32A 108.9 . . ?
C14 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C22 C33 H33 120.3 . . ?
C28 C33 C22 119.3(5) . . ?
C28 C33 H33 120.3 . . ?
O3 C34 C16 112.9(4) . . ?
O3 C34 H34A 109.0 . . ?
O3 C34 H34B 109.0 . . ?
C16 C34 H34A 109.0 . . ?
C16 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C8 C35 H35 119.4 . . ?
C37 C35 C8 121.3(6) . . ?
C37 C35 H35 119.4 . . ?
O10 C36 H36A 109.5 . . ?
O10 C36 H36B 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37 120.3 . . ?
C35 C37 C31 119.4(5) . . ?
C35 C37 H37 120.3 . . ?
C40 O12 H12 109.5 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O11 C39 H39A 109.5 . . ?
O11 C39 H39B 109.5 . . ?
O11 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O12 C40 H40A 109.5 . . ?
O12 C40 H40B 109.5 . . ?
O12 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2 N9 Dy2 121.6(3) . . ?
C2 N9 C4 119.3(4) . . ?
C4 N9 Dy2 118.7(3) . . ?
C2 C41 H41 120.4 . . ?
C19 C41 C2 119.3(5) . . ?
C19 C41 H41 120.4 . . ?
C1 C0AA H0AA 117(4) . . ?
C28 C0AA C1 119.7(5) . . ?
C28 C0AA H0AA 123(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 O6 C6 N1 -4.1(6) . . . . ?
Dy1 O6 C6 C4 169.9(3) . . . . ?
Dy1 O5 C11 N4 146.6(3) . . . . ?
Dy1 O5 C11 C1 -32.5(5) . . . . ?
Dy1 O3 C34 C16 -57.9(5) . . . . ?
Dy1 O2 C5 C27 -41.4(4) . . . . ?
Dy1 O1 C7 C17 36.9(6) . . . . ?
Dy1 O1 C7 C24 -143.5(4) . . . . ?
Dy1 N3 C1 C11 12.8(5) . . . . ?
Dy1 N3 C1 C0AA -172.1(4) . . . . ?
Dy1 N3 C22 C15 -8.8(5) . . . . ?
Dy1 N3 C22 C33 171.5(4) . . . . ?
Dy1 N5 C15 C22 51.6(5) . . . . ?
Dy1 N5 C16 C34 -0.3(5) . . . . ?
Dy1 N5 C27 C5 -50.3(5) . . . . ?
Dy1 N6 C23 C17 -4.6(8) . . . . ?
Dy2 O6 C6 N1 155.6(3) . . . . ?
Dy2 O6 C6 C4 -30.4(5) . . . . ?
Dy2 O7 C14 C32 22.5(6) . . . . ?
Dy2 O5 C11 N4 -7.7(6) . . . . ?
Dy2 O5 C11 C1 173.2(3) . . . . ?
Dy2 O9 C10 C8 -11.8(7) . . . . ?
Dy2 O9 C10 C18 170.0(3) . . . . ?
Dy2 O8 C25 C21 -29.0(5) . . . . ?
Dy2 N2 N4 C11 7.5(2) . . . . ?
Dy2 N2 C3 C8 10.2(7) . . . . ?
Dy2 N7 C21 C25 -46.7(5) . . . . ?
Dy2 N7 C26 C2 49.0(4) . . . . ?
Dy2 N7 C32 C14 37.8(5) . . . . ?
O7 C14 C32 N7 -38.9(6) . . . . ?
O9 C10 C18 O10 6.2(7) . . . . ?
O9 C10 C18 C31 -176.2(5) . . . . ?
O2 C5 C27 N5 62.8(5) . . . . ?
O1 C7 C17 C20 179.9(4) . . . . ?
O1 C7 C17 C23 -2.2(8) . . . . ?
O1 C7 C24 O11 1.3(7) . . . . ?
O1 C7 C24 C30 179.6(5) . . . . ?
O10 C18 C31 C37 174.4(5) . . . . ?
N1 N6 C23 C17 -178.3(4) . . . . ?
N2 N4 C11 O5 -0.3(6) . . . . ?
N2 N4 C11 C1 178.7(3) . . . . ?
N2 C3 C8 C10 2.9(9) . . . . ?
N2 C3 C8 C35 -178.8(5) . . . . ?
O11 C24 C30 C29 178.4(5) . . . . ?
N3 C1 C11 O5 12.1(6) . . . . ?
N3 C1 C11 N4 -167.0(3) . . . . ?
N3 C1 C0AA C28 0.6(8) . . . . ?
N3 C22 C33 C28 0.4(8) . . . . ?
N4 N2 C3 C8 179.1(4) . . . . ?
N5 C15 C22 N3 -29.9(6) . . . . ?
N5 C15 C22 C33 149.7(5) . . . . ?
N5 C16 C34 O3 35.9(6) . . . . ?
N6 N1 C6 O6 0.8(6) . . . . ?
N6 N1 C6 C4 -173.0(4) . . . . ?
N7 C21 C25 O8 50.7(5) . . . . ?
C1 N3 C22 C15 176.1(4) . . . . ?
C1 N3 C22 C33 -3.5(6) . . . . ?
C3 N2 N4 C11 -163.0(3) . . . . ?
C3 C8 C10 O9 -4.0(8) . . . . ?
C3 C8 C10 C18 174.3(5) . . . . ?
C3 C8 C35 C37 -178.3(6) . . . . ?
C4 C13 C19 C41 -0.3(8) . . . . ?
C6 N1 N6 Dy1 2.4(3) . . . . ?
C6 N1 N6 C23 176.8(4) . . . . ?
C6 C4 C13 C19 169.4(5) . . . . ?
C6 C4 N9 Dy2 18.6(5) . . . . ?
C6 C4 N9 C2 -168.3(4) . . . . ?
C7 C17 C20 C29 0.8(8) . . . . ?
C7 C17 C23 N6 -11.0(8) . . . . ?
C7 C24 C30 C29 0.2(9) . . . . ?
C8 C10 C18 O10 -172.1(4) . . . . ?
C8 C10 C18 C31 5.4(8) . . . . ?
C8 C35 C37 C31 2.7(10) . . . . ?
C10 C8 C35 C37 0.1(9) . . . . ?
C10 C18 C31 C37 -2.8(9) . . . . ?
C11 C1 C0AA C28 175.3(5) . . . . ?
C13 C4 C6 O6 -166.0(5) . . . . ?
C13 C4 C6 N1 8.5(7) . . . . ?
C13 C4 N9 Dy2 -167.8(4) . . . . ?
C13 C4 N9 C2 5.3(7) . . . . ?
C13 C19 C41 C2 2.3(8) . . . . ?
C15 N5 C16 C34 120.2(5) . . . . ?
C15 N5 C27 C5 -168.0(4) . . . . ?
C15 C22 C33 C28 -179.2(5) . . . . ?
C16 N5 C15 C22 -69.0(5) . . . . ?
C16 N5 C27 C5 68.5(5) . . . . ?
C17 C7 C24 O11 -179.1(4) . . . . ?
C17 C7 C24 C30 -0.7(8) . . . . ?
C17 C20 C29 C30 -1.4(8) . . . . ?
C18 C31 C37 C35 -1.4(10) . . . . ?
C20 C17 C23 N6 167.0(5) . . . . ?
C20 C29 C30 C24 0.9(8) . . . . ?
C21 N7 C26 C2 166.5(4) . . . . ?
C21 N7 C32 C14 -83.5(5) . . . . ?
C22 N3 C1 C11 -172.1(4) . . . . ?
C22 N3 C1 C0AA 3.0(6) . . . . ?
C23 C17 C20 C29 -177.2(5) . . . . ?
C24 C7 C17 C20 0.2(7) . . . . ?
C24 C7 C17 C23 178.1(5) . . . . ?
C26 N7 C21 C25 -163.5(4) . . . . ?
C26 N7 C32 C14 155.9(4) . . . . ?
C26 C2 N9 Dy2 -10.5(6) . . . . ?
C26 C2 N9 C4 176.6(4) . . . . ?
C26 C2 C41 C19 179.6(5) . . . . ?
C27 N5 C15 C22 168.2(4) . . . . ?
C27 N5 C16 C34 -118.0(5) . . . . ?
C32 N7 C21 C25 75.9(5) . . . . ?
C32 N7 C26 C2 -71.0(5) . . . . ?
C33 C28 C0AA C1 -3.8(8) . . . . ?
C35 C8 C10 O9 177.7(5) . . . . ?
C35 C8 C10 C18 -4.0(8) . . . . ?
C36 O10 C18 C10 168.8(4) . . . . ?
C36 O10 C18 C31 -8.7(7) . . . . ?
C39 O11 C24 C7 167.0(6) . . . . ?
C39 O11 C24 C30 -11.3(8) . . . . ?
N9 C2 C26 N7 -28.3(6) . . . . ?
N9 C2 C41 C19 -0.6(8) . . . . ?
N9 C4 C6 O6 7.5(6) . . . . ?
N9 C4 C6 N1 -178.1(4) . . . . ?
N9 C4 C13 C19 -3.6(8) . . . . ?
C41 C2 C26 N7 151.5(5) . . . . ?
C41 C2 N9 Dy2 169.7(4) . . . . ?
C41 C2 N9 C4 -3.2(7) . . . . ?
C0AA C1 C11 O5 -162.9(5) . . . . ?
C0AA C1 C11 N4 18.0(8) . . . . ?
C0AA C28 C33 C22 3.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
