# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_20160822a
_database_code_depnum_ccdc_archive 'CCDC 1544761'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;
_audit_creation_date             2016-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         'C38 H34 Dy2 N12 O14, 2(C3 H7 N O)'
_chemical_formula_sum            'C44 H48 Dy2 N14 O16'
_chemical_formula_weight         1353.95
_chemical_oxdiff_formula         'C1 H1 N1 O1 Dy1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -0.09334 4.42894 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.5498(5)
_cell_length_b                   11.5578(8)
_cell_length_c                   12.2337(8)
_cell_angle_alpha                113.320(6)
_cell_angle_beta                 105.223(5)
_cell_angle_gamma                100.116(5)
_cell_volume                     1254.23(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3636
_cell_measurement_temperature    298.54(10)
_cell_measurement_theta_max      26.9800
_cell_measurement_theta_min      3.8570
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.7924
_exptl_crystal_F_000             670.1173
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10938
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         3.35
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.54(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.8170
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  81.00   1.00    3.00    --   12.45  37.00   0.00   85
  2  ω     -1.00  30.00   1.00    3.00    --   12.45  37.00  90.00   31
  3  ω    -77.00  10.00   1.00    3.00    --  -11.20 -57.00  60.00   87
  4  ω      3.00  29.00   1.00    3.00    --  -11.20 -99.00-180.00   26
  5  ω    -37.00  61.00   1.00    3.00    --  -11.20  57.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0314729000
_diffrn_orient_matrix_UB_12      0.0463797000
_diffrn_orient_matrix_UB_13      -0.0170055000
_diffrn_orient_matrix_UB_21      -0.0249707000
_diffrn_orient_matrix_UB_22      0.0480798000
_diffrn_orient_matrix_UB_23      0.0377192000
_diffrn_orient_matrix_UB_31      0.0614627000
_diffrn_orient_matrix_UB_32      0.0223344000
_diffrn_orient_matrix_UB_33      0.0538365000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              12
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4888
_reflns_number_total             5859
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.7177
_refine_diff_density_min         -2.0723
_refine_diff_density_rms         0.2862
_refine_ls_d_res_high            0.7158
_refine_ls_d_res_low             6.0787
_refine_ls_goodness_of_fit_ref   0.9946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      0.9946
_refine_ls_shift/su_max          0.0027
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0116P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0865
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C7(H7), C5(H5), C1(H1), C3(H3), C9(H9), C2(H2), C10(H10), C14(H14),
 C13(H13), C12(H12), C20(H20)
2.b Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C19(H19a,H19b,H19c), C18(H18a,H18b,
 H18c)
;
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_refinement_flags_posn
Dy1 Dy 0.09638(2) 0.49633(2) -0.11899(2) 0.01417(8) Uani 1.000000 .
O3 O 1.0965(3) 0.4570(3) 0.0575(3) 0.0151(8) Uani 1.000000 .
O7 O -0.0130(3) 0.2639(4) -0.2098(3) 0.0203(8) Uani 1.000000 .
O1 O 0.2728(3) 0.6788(4) 0.0577(3) 0.0206(9) Uani 1.000000 .
O2 O 0.7126(3) 0.5772(4) 0.1443(3) 0.0173(8) Uani 1.000000 .
O4 O 0.0810(4) 0.7285(4) -0.1016(4) 0.0282(10) Uani 1.000000 .
O5 O 0.2117(4) 0.6428(4) -0.1955(4) 0.0281(9) Uani 1.000000 .
N3 N 0.9109(4) 0.6249(4) 0.3455(4) 0.0175(10) Uani 1.000000 .
N4 N 1.1076(4) 0.5313(4) 0.2957(4) 0.0142(9) Uani 1.000000 .
N2 N 0.8040(4) 0.6718(4) 0.3675(4) 0.0164(10) Uani 1.000000 .
N1 N 0.3664(4) 0.6920(5) 0.1634(4) 0.0190(10) Uani 1.000000 .
N5 N 0.1631(5) 0.7383(5) -0.1577(5) 0.0301(12) Uani 1.000000 .
N6 N -0.0604(5) 0.0533(5) -0.2371(5) 0.0294(12) Uani 1.000000 .
C15 C 1.1872(5) 0.4246(5) 0.1296(5) 0.0169(11) Uani 1.000000 .
C17 C -0.0295(5) 0.1817(6) -0.1688(5) 0.0229(13) Uani 1.000000 .
H17 H -0.0192(5) 0.2140(6) -0.0831(5) 0.0275(16) Uiso 1.000000 R
C4 C 0.5821(5) 0.6752(5) 0.2656(5) 0.0139(11) Uani 1.000000 .
C6 C 0.7079(5) 0.6372(5) 0.2554(5) 0.0163(11) Uani 1.000000 .
C16 C 1.1957(5) 0.4649(5) 0.2592(5) 0.0146(11) Uani 1.000000 .
O6 O 0.1954(5) 0.8336(5) -0.1769(5) 0.0603(15) Uani 1.000000 .
C8 C 1.1151(5) 0.5787(5) 0.4170(5) 0.0171(12) Uani 1.000000 .
O8 O 0.5847(5) -0.0662(5) 0.6860(4) 0.0549(14) Uani 1.000000 .
C7 C 1.0096(5) 0.6396(5) 0.4427(5) 0.0180(12) Uani 1.000000 .
H7 H 1.0133(5) 0.6871(5) 0.5257(5) 0.0216(14) Uiso 1.000000 R
C5 C 0.4779(5) 0.6531(5) 0.1555(5) 0.0194(12) Uani 1.000000 .
H5 H 0.4855(5) 0.6113(5) 0.0762(5) 0.0233(14) Uiso 1.000000 R
C1 C 0.3482(5) 0.7484(5) 0.2762(5) 0.0203(12) Uani 1.000000 .
H1 H 0.2694(5) 0.7733(5) 0.2787(5) 0.0243(15) Uiso 1.000000 R
C3 C 0.5653(5) 0.7347(6) 0.3830(5) 0.0218(13) Uani 1.000000 .
H3 H 0.6336(5) 0.7514(6) 0.4581(5) 0.0262(15) Uiso 1.000000 R
C9 C 1.2115(5) 0.5612(5) 0.5077(5) 0.0187(12) Uani 1.000000 .
H9 H 1.2193(5) 0.6002(5) 0.5929(5) 0.0224(14) Uiso 1.000000 R
C2 C 0.4464(5) 0.7686(5) 0.3867(5) 0.0191(12) Uani 1.000000 .
H2 H 0.4331(5) 0.8051(5) 0.4640(5) 0.0230(14) Uiso 1.000000 R
C10 C 1.2933(5) 0.4872(6) 0.4707(5) 0.0205(12) Uani 1.000000 .
H10 H 1.3528(5) 0.4704(6) 0.5295(5) 0.0246(15) Uiso 1.000000 R
C14 C 1.2738(5) 0.3536(6) 0.0894(5) 0.0232(13) Uani 1.000000 .
H14 H 1.2721(5) 0.3260(6) 0.0065(5) 0.0278(15) Uiso 1.000000 R
C11 C 1.2885(5) 0.4351(5) 0.3431(5) 0.0185(12) Uani 1.000000 .
N7 N 0.4537(6) 0.0234(5) 0.7961(5) 0.0381(14) Uani 1.000000 .
C13 C 1.3640(5) 0.3230(6) 0.1734(5) 0.0233(13) Uani 1.000000 .
H13 H 1.4212(5) 0.2759(6) 0.1440(5) 0.0279(15) Uiso 1.000000 R
C12 C 1.3715(5) 0.3592(6) 0.2955(5) 0.0237(13) Uani 1.000000 .
H12 H 1.4302(5) 0.3345(6) 0.3472(5) 0.0285(16) Uiso 1.000000 R
C20 C 0.5690(8) -0.0023(7) 0.7857(7) 0.0441(18) Uani 1.000000 .
H20 H 0.6449(8) 0.0315(7) 0.8613(7) 0.053(2) Uiso 1.000000 R
C21 C 0.4467(7) 0.1013(7) 0.9207(6) 0.049(2) Uani 1.000000 .
H21a H 0.385(4) 0.0456(12) 0.938(2) 0.073(3) Uiso 1.000000 GR
H21b H 0.5373(12) 0.136(4) 0.9859(8) 0.073(3) Uiso 1.000000 GR
H21c H 0.413(4) 0.173(3) 0.9198(14) 0.073(3) Uiso 1.000000 GR
C22 C 0.3315(7) -0.0271(7) 0.6807(6) 0.0497(19) Uani 1.000000 .
H22a H 0.3589(8) -0.020(4) 0.6142(15) 0.075(3) Uiso 1.000000 GR
H22b H 0.285(3) -0.1186(15) 0.653(3) 0.075(3) Uiso 1.000000 GR
H22c H 0.270(2) 0.024(3) 0.6984(14) 0.075(3) Uiso 1.000000 GR
C19 C -0.0850(7) -0.0366(7) -0.1840(7) 0.053(2) Uani 1.000000 .
H19a H -0.066(5) 0.0137(7) -0.0943(13) 0.079(3) Uiso 1.000000 GR
H19b H -0.1799(14) -0.092(3) -0.227(3) 0.079(3) Uiso 1.000000 GR
H19c H -0.026(3) -0.091(3) -0.196(4) 0.079(3) Uiso 1.000000 GR
C18 C -0.0798(10) -0.0020(8) -0.3713(7) 0.081(3) Uani 1.000000 .
H18a H -0.1745(18) -0.020(6) -0.4210(9) 0.122(5) Uiso 1.000000 GR
H18b H -0.021(5) 0.060(3) -0.3846(12) 0.122(5) Uiso 1.000000 GR
H18c H -0.057(6) -0.083(3) -0.3974(15) 0.122(5) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.376(3) 1_455 ?
Dy1 O3 2.421(3) 2_665 ?
Dy1 O7 2.379(4) . ?
Dy1 O1 2.341(3) . ?
Dy1 O2 2.366(3) 2_665 ?
Dy1 O4 2.644(4) . ?
Dy1 O5 2.520(4) . ?
Dy1 N3 2.535(4) 2_665 ?
Dy1 N4 2.485(4) 2_665 ?
Dy1 N5 3.012(5) . ?
O3 C15 1.334(6) . ?
O7 C17 1.245(6) . ?
O1 N1 1.339(5) . ?
O2 C6 1.278(6) . ?
O4 N5 1.254(6) . ?
O5 N5 1.271(6) . ?
N3 N2 1.377(6) . ?
N3 C7 1.286(6) . ?
N4 C16 1.360(6) . ?
N4 C8 1.338(6) . ?
N2 C6 1.327(6) . ?
N1 C5 1.344(7) . ?
N1 C1 1.356(6) . ?
N5 O6 1.225(6) . ?
N6 C17 1.308(7) . ?
N6 C19 1.447(7) . ?
N6 C18 1.448(8) . ?
C15 C16 1.436(7) . ?
C15 C14 1.389(7) . ?
C17 H17 0.9300 . ?
C4 C6 1.489(7) . ?
C4 C5 1.392(6) . ?
C4 C3 1.400(7) . ?
C16 C11 1.414(7) . ?
C8 C7 1.455(7) . ?
C8 C9 1.401(7) . ?
O8 C20 1.223(8) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.373(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.356(8) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.417(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.406(7) . ?
C11 C12 1.417(8) . ?
N7 C20 1.327(9) . ?
N7 C21 1.462(8) . ?
N7 C22 1.457(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.357(7) . ?
C12 H12 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?

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
O7 Dy1 O3 91.15(12) . 2_665 ?
O7 Dy1 O3 74.83(12) . 1_455 ?
O1 Dy1 O3 97.59(12) . 2_665 ?
O1 Dy1 O3 75.54(12) . 1_455 ?
O1 Dy1 O7 143.64(12) . . ?
O2 Dy1 O3 96.04(11) 2_665 1_455 ?
O2 Dy1 O3 164.80(11) 2_665 2_665 ?
O2 Dy1 O7 81.10(12) 2_665 . ?
O2 Dy1 O1 81.56(12) 2_665 . ?
O4 Dy1 O3 69.80(11) . 2_665 ?
O4 Dy1 O3 117.87(12) . 1_455 ?
O4 Dy1 O7 148.59(11) . . ?
O4 Dy1 O1 66.03(12) . . ?
O4 Dy1 O2 122.60(11) . 2_665 ?
O5 Dy1 O3 117.54(13) . 2_665 ?
O5 Dy1 O3 146.57(11) . 1_455 ?
O5 Dy1 O7 134.13(12) . . ?
O5 Dy1 O1 71.14(12) . . ?
O5 Dy1 O2 76.69(13) . 2_665 ?
O5 Dy1 O4 49.07(13) . . ?
N3 Dy1 O3 139.96(13) 2_665 1_455 ?
N3 Dy1 O3 126.30(12) 2_665 2_665 ?
N3 Dy1 O7 68.75(13) 2_665 . ?
N3 Dy1 O1 128.45(12) 2_665 . ?
N3 Dy1 O2 62.88(12) 2_665 2_665 ?
N3 Dy1 O4 101.98(13) 2_665 . ?
N3 Dy1 O5 65.43(13) 2_665 . ?
N4 Dy1 O3 127.46(11) 2_665 1_455 ?
N4 Dy1 O3 65.47(12) 2_665 2_665 ?
N4 Dy1 O7 80.84(13) 2_665 . ?
N4 Dy1 O1 134.71(13) 2_665 . ?
N4 Dy1 O2 125.35(13) 2_665 2_665 ?
N4 Dy1 O4 68.68(12) 2_665 . ?
N4 Dy1 O5 80.22(12) 2_665 . ?
N4 Dy1 N3 62.49(13) 2_665 2_665 ?
N5 Dy1 O3 93.70(13) . 2_665 ?
N5 Dy1 O3 135.57(13) . 1_455 ?
N5 Dy1 O7 148.55(12) . . ?
N5 Dy1 O1 66.22(12) . . ?
N5 Dy1 O2 99.73(13) . 2_665 ?
N5 Dy1 O4 24.52(13) . . ?
N5 Dy1 O5 24.55(13) . . ?
N5 Dy1 N3 83.54(14) . 2_665 ?
N5 Dy1 N4 73.09(13) . 2_665 ?
C15 O3 Dy1 117.8(3) . 2_665 ?
C15 O3 Dy1 131.2(3) . 1_655 ?
C17 O7 Dy1 136.2(4) . . ?
N1 O1 Dy1 133.0(3) . . ?
C6 O2 Dy1 120.7(3) . 2_665 ?
N5 O4 Dy1 94.4(3) . . ?
N5 O5 Dy1 100.0(3) . . ?
N2 N3 Dy1 120.3(3) . 2_665 ?
C7 N3 Dy1 122.0(4) . 2_665 ?
C7 N3 N2 117.7(4) . . ?
C16 N4 Dy1 115.7(3) . 2_665 ?
C8 N4 Dy1 122.8(3) . 2_665 ?
C8 N4 C16 119.5(4) . . ?
C6 N2 N3 108.5(4) . . ?
C5 N1 O1 119.2(4) . . ?
C1 N1 O1 118.9(4) . . ?
C1 N1 C5 121.9(4) . . ?
O4 N5 Dy1 61.1(3) . . ?
O5 N5 Dy1 55.5(3) . . ?
O5 N5 O4 116.5(5) . . ?
O6 N5 Dy1 176.2(5) . . ?
O6 N5 O4 122.7(6) . . ?
O6 N5 O5 120.7(5) . . ?
C19 N6 C17 121.6(6) . . ?
C18 N6 C17 119.6(6) . . ?
C18 N6 C19 118.6(6) . . ?
C16 C15 O3 117.7(5) . . ?
C14 C15 O3 125.4(5) . . ?
C14 C15 C16 117.0(5) . . ?
N6 C17 O7 124.9(5) . . ?
H17 C17 O7 117.5(3) . . ?
H17 C17 N6 117.5(3) . . ?
C5 C4 C6 119.4(4) . . ?
C3 C4 C6 122.3(4) . . ?
C3 C4 C5 118.3(5) . . ?
N2 C6 O2 127.6(5) . . ?
C4 C6 O2 118.6(4) . . ?
C4 C6 N2 113.8(4) . . ?
C15 C16 N4 116.1(4) . . ?
C11 C16 N4 122.0(4) . . ?
C11 C16 C15 121.9(5) . . ?
C7 C8 N4 114.5(4) . . ?
C9 C8 N4 121.5(5) . . ?
C9 C8 C7 123.8(5) . . ?
C8 C7 N3 117.1(5) . . ?
H7 C7 N3 121.5(3) . . ?
H7 C7 C8 121.5(3) . . ?
C4 C5 N1 120.3(5) . . ?
H5 C5 N1 119.8(3) . . ?
H5 C5 C4 119.8(3) . . ?
H1 C1 N1 120.1(3) . . ?
C2 C1 N1 119.8(5) . . ?
C2 C1 H1 120.1(3) . . ?
H3 C3 C4 120.1(3) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.1(3) . . ?
H9 C9 C8 120.2(3) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2(3) . . ?
C3 C2 C1 119.8(5) . . ?
H2 C2 C1 120.1(3) . . ?
H2 C2 C3 120.1(3) . . ?
H10 C10 C9 119.8(3) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8(3) . . ?
H14 C14 C15 119.8(3) . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8(3) . . ?
C10 C11 C16 116.6(5) . . ?
C12 C11 C16 118.5(5) . . ?
C12 C11 C10 124.9(5) . . ?
C21 N7 C20 121.4(6) . . ?
C22 N7 C20 119.3(6) . . ?
C22 N7 C21 119.3(6) . . ?
H13 C13 C14 118.5(3) . . ?
C12 C13 C14 123.0(5) . . ?
C12 C13 H13 118.5(3) . . ?
C13 C12 C11 119.1(5) . . ?
H12 C12 C11 120.5(3) . . ?
H12 C12 C13 120.5(3) . . ?
N7 C20 O8 126.1(6) . . ?
H20 C20 O8 116.9(4) . . ?
H20 C20 N7 116.9(4) . . ?
H21a C21 N7 109.5 . . ?
H21b C21 N7 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 N7 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 N7 109.5 . . ?
H22b C22 N7 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 N7 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H19a C19 N6 109.5 . . ?
H19b C19 N6 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 N6 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H18a C18 N6 109.5 . . ?
H18b C18 N6 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 N6 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?

_olex2_date_sample_data_collection 2016-08-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_151228a
_database_code_depnum_ccdc_archive 'CCDC 1544762'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;
_audit_creation_date             2016-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         'C78 H66 Dy4 N18 O22'
_chemical_formula_sum            'C78 H66 Dy4 N18 O22'
_chemical_formula_weight         2257.49
_chemical_oxdiff_formula         'C1 H1 N1 O1 Dy1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -9.84008 9.94002 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.5185(4)
_cell_length_b                   12.0831(4)
_cell_length_c                   16.6476(4)
_cell_angle_alpha                104.640(3)
_cell_angle_beta                 93.446(3)
_cell_angle_gamma                92.084(3)
_cell_volume                     2040.53(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7252
_cell_measurement_temperature    212(30)
_cell_measurement_theta_max      73.0810
_cell_measurement_theta_min      3.7880
_exptl_absorpt_coefficient_mu    19.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.8370
_exptl_crystal_F_000             1064.3849
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14340
_diffrn_reflns_theta_full        68.2384
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         7.45
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      212(30)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9952
_diffrn_measured_fraction_theta_max 0.9952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  -8.00   1.00    2.00    --  -41.74 125.00-120.00   57
  2  ω   -116.00  -1.00   1.00    2.00    --  -41.74 -19.00 -30.00  115
  3  ω     23.00  60.00   1.00    2.00    --   41.74-125.00-120.00   37
  4  ω     49.00  78.00   1.00    2.00    --   41.74-125.00-180.00   29
  5  ω     69.00 121.00   1.00    4.00    --  107.19-125.00-180.00   52
  6  ω     71.00 133.00   1.00    4.00    --  107.19 -77.00 -30.00   62
  7  ω     95.00 133.00   1.00    4.00    --  107.19 -45.00 -30.00   38
  8  ω     71.00 109.00   1.00    4.00    --  107.19 -94.00 -30.00   38
  9  ω     65.00 118.00   1.00    4.00    --  107.19-125.00   0.00   53
 10  ω     41.00  98.00   1.00    2.00    --   41.74-125.00   0.00   57
 11  ω     34.00 119.00   1.00    4.00    --  107.19 -45.00 120.00   85
 12  ω     68.00 140.00   1.00    4.00    --  107.19 -77.00 150.00   72
 13  ω     78.00 166.00   1.00    4.00    --  107.19  63.00  39.00   88
 14  ω     35.00 133.00   1.00    4.00    --  107.19 -45.00-120.00   98
 15  ω     35.00  61.00   1.00    4.00    --  107.19-125.00-180.00   26
 16  ω     27.00 168.00   1.00    4.00    --  107.19   0.00  30.00  141
 17  ω     27.00  58.00   1.00    4.00    --  107.19 -94.00 150.00   31
 18  ω   -111.00 -33.00   1.00    2.00    --  -41.74 -37.00  90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0619111000
_diffrn_orient_matrix_UB_12      -0.0972805000
_diffrn_orient_matrix_UB_13      -0.0611793000
_diffrn_orient_matrix_UB_21      0.1332395000
_diffrn_orient_matrix_UB_22      0.0541253000
_diffrn_orient_matrix_UB_23      0.0349485000
_diffrn_orient_matrix_UB_31      0.0021691000
_diffrn_orient_matrix_UB_32      -0.0708621000
_diffrn_orient_matrix_UB_33      0.0650455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6396
_reflns_number_total             7436
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.9048
_refine_diff_density_min         -1.7426
_refine_diff_density_rms         0.1372
_refine_ls_d_res_high            0.8301
_refine_ls_d_res_low             5.9459
_refine_ls_goodness_of_fit_ref   1.0244
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.0244
_refine_ls_shift/su_max          0.0485
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0857
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C28(H28), C29(H29), C30(H30), C26(H26),
 C25(H25), C9(H9), C10(H10), C17(H17), C18(H18), C19(H19), C20(H20), C5(H5),
 C1(H1), C3(H3), C7(H7), C23(H23), C33(H33), C2(H2)
2.b Idealised Me refined as rotating group:
 C34(H34a,H34b,H34c), C35(H35a,H35b,H35c), C37(H37a,H37b,H37c), C39(H39a,H39b,
 H39c)
;
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_refinement_flags_posn
Dy1 Dy 0.71208(2) 0.17703(2) 0.789692(14) 0.01940(8) Uani 1.000000 .
Dy2 Dy 0.75915(2) 0.28737(2) 0.600890(15) 0.02098(8) Uani 1.000000 .
O1 O 0.3424(3) 0.0225(3) 0.24846(19) 0.0263(7) Uani 1.000000 .
O2 O 0.6643(3) 0.2054(3) 0.46978(19) 0.0290(7) Uani 1.000000 .
O3 O 0.8227(3) 0.3230(3) 0.74439(18) 0.0238(7) Uani 1.000000 .
O4 O 1.2490(3) 0.1822(4) 1.0644(3) 0.0497(11) Uani 1.000000 .
O5 O 0.8511(3) 0.1749(3) 0.90244(19) 0.0268(7) Uani 1.000000 .
O6 O 0.6125(3) 0.1891(3) 0.66199(18) 0.0228(7) Uani 1.000000 .
O7 O 0.8654(3) 0.1203(3) 0.5935(2) 0.0298(7) Uani 1.000000 .
O8 O 0.8734(3) 0.0820(3) 0.7179(2) 0.0315(8) Uani 1.000000 .
O9 O 0.6570(3) 0.3556(3) 0.8757(2) 0.0325(8) Uani 1.000000 .
O10 O 0.6001(4) 0.4273(4) 0.6480(3) 0.0499(11) Uani 1.000000 .
O11 O 0.7411(5) 0.4737(4) 0.5704(3) 0.0592(14) Uani 1.000000 .
N1 N 0.4535(4) 0.0786(3) 0.2490(2) 0.0226(8) Uani 1.000000 .
N2 N 0.8349(4) 0.2561(3) 0.4011(2) 0.0244(8) Uani 1.000000 .
N3 N 0.8899(3) 0.2969(3) 0.4820(2) 0.0224(8) Uani 1.000000 .
N4 N 0.9755(4) 0.3735(3) 0.6366(2) 0.0256(8) Uani 1.000000 .
N5 N 1.1320(4) 0.1540(4) 1.0760(3) 0.0335(10) Uani 1.000000 .
N6 N 0.6913(4) 0.1403(4) 0.9855(2) 0.0275(9) Uani 1.000000 .
N7 N 0.6135(4) 0.1498(3) 0.9180(2) 0.0235(8) Uani 1.000000 .
N8 N 0.4758(3) 0.1681(3) 0.7866(2) 0.0211(8) Uani 1.000000 .
N9 N 0.5915(5) 0.5352(4) 0.8955(3) 0.0409(11) Uani 1.000000 .
C1 C 0.4868(5) 0.1061(4) 0.1789(3) 0.0277(10) Uani 1.000000 .
C2 C 0.6040(5) 0.1611(4) 0.1788(3) 0.0293(11) Uani 1.000000 .
C3 C 0.6832(5) 0.1936(4) 0.2503(3) 0.0270(10) Uani 1.000000 .
C4 C 0.6452(4) 0.1695(4) 0.3227(3) 0.0230(9) Uani 1.000000 .
C5 C 0.5298(4) 0.1095(4) 0.3207(3) 0.0230(9) Uani 1.000000 .
C6 C 0.7195(4) 0.2126(4) 0.4053(3) 0.0235(9) Uani 1.000000 .
C7 C 0.9983(4) 0.3500(4) 0.4927(3) 0.0259(10) Uani 1.000000 .
C8 C 1.0505(5) 0.3950(4) 0.5796(3) 0.0286(10) Uani 1.000000 .
C9 C 1.1686(5) 0.4562(5) 0.6018(3) 0.0362(12) Uani 1.000000 .
C10 C 1.2091(5) 0.4940(6) 0.6832(4) 0.0447(15) Uani 1.000000 .
C11 C 1.1319(6) 0.4742(6) 0.7464(3) 0.0449(15) Uani 1.000000 .
C12 C 1.1639(6) 0.5109(7) 0.8325(4) 0.065(2) Uani 1.000000 .
C13 C 1.0824(6) 0.4842(7) 0.8870(4) 0.065(2) Uani 1.000000 .
C14 C 0.9669(6) 0.4197(6) 0.8593(3) 0.0450(15) Uani 1.000000 .
C15 C 0.9302(5) 0.3821(4) 0.7756(3) 0.0274(10) Uani 1.000000 .
C16 C 1.0153(5) 0.4110(5) 0.7183(3) 0.0299(11) Uani 1.000000 .
C17 C 1.0351(5) 0.1713(5) 1.0244(3) 0.0312(11) Uani 1.000000 .
C18 C 1.1066(5) 0.1051(5) 1.1392(3) 0.0363(12) Uani 1.000000 .
C19 C 0.9850(5) 0.0703(5) 1.1484(3) 0.0396(13) Uani 1.000000 .
C20 C 0.8853(5) 0.0843(5) 1.0952(3) 0.0322(11) Uani 1.000000 .
C21 C 0.9109(4) 0.1370(4) 1.0318(3) 0.0266(10) Uani 1.000000 .
C22 C 0.8121(4) 0.1531(4) 0.9687(3) 0.0245(10) Uani 1.000000 .
C23 C 0.4930(4) 0.1487(4) 0.9248(3) 0.0269(10) Uani 1.000000 .
C24 C 0.4133(4) 0.1585(4) 0.8514(3) 0.0233(9) Uani 1.000000 .
C25 C 0.2787(4) 0.1584(4) 0.8498(3) 0.0278(10) Uani 1.000000 .
C26 C 0.2108(5) 0.1652(5) 0.7786(3) 0.0351(12) Uani 1.000000 .
C27 C 0.2751(4) 0.1698(5) 0.7070(3) 0.0309(11) Uani 1.000000 .
C28 C 0.2137(5) 0.1732(6) 0.6299(4) 0.0417(14) Uani 1.000000 .
C29 C 0.2875(5) 0.1769(6) 0.5658(4) 0.0506(18) Uani 1.000000 .
C30 C 0.4208(5) 0.1810(6) 0.5731(3) 0.0395(14) Uani 1.000000 .
C31 C 0.4859(4) 0.1804(4) 0.6475(3) 0.0267(10) Uani 1.000000 .
C32 C 0.4108(4) 0.1737(4) 0.7153(3) 0.0228(9) Uani 1.000000 .
C33 C 0.6066(5) 0.4317(4) 0.8498(3) 0.0318(11) Uani 1.000000 .
C34 C 0.6423(8) 0.5712(6) 0.9810(4) 0.0597(19) Uani 1.000000 .
C35 C 0.5313(7) 0.6203(5) 0.8597(5) 0.064(2) Uani 1.000000 .
C36 C 0.6432(6) 0.4963(6) 0.6097(4) 0.0480(16) Uani 1.000000 .
C37 C 0.5767(10) 0.6042(8) 0.6113(7) 0.103(4) Uani 1.000000 .
C38 C 0.8963(4) 0.0590(4) 0.6420(3) 0.0234(9) Uani 1.000000 .
C39 C 0.9671(6) -0.0474(5) 0.6088(3) 0.0424(14) Uani 1.000000 .
H12 H 1.2400(6) 0.5532(7) 0.8525(4) 0.079(3) Uiso 1.000000 R
H13 H 1.1042(6) 0.5095(7) 0.9438(4) 0.078(3) Uiso 1.000000 R
H14 H 0.9146(6) 0.4022(6) 0.8980(3) 0.0539(18) Uiso 1.000000 R
H28 H 0.1253(5) 0.1729(6) 0.6230(4) 0.0501(17) Uiso 1.000000 R
H29 H 0.2469(5) 0.1766(6) 0.5146(4) 0.061(2) Uiso 1.000000 R
H30 H 0.4661(5) 0.1843(6) 0.5274(3) 0.0474(17) Uiso 1.000000 R
H26 H 0.1224(5) 0.1668(5) 0.7773(3) 0.0422(14) Uiso 1.000000 R
H25 H 0.2368(4) 0.1538(4) 0.8966(3) 0.0333(12) Uiso 1.000000 R
H9 H 1.2186(5) 0.4706(5) 0.5610(3) 0.0434(15) Uiso 1.000000 R
H10 H 1.2882(5) 0.5333(6) 0.6982(4) 0.0536(18) Uiso 1.000000 R
H17 H 1.0526(5) 0.2073(5) 0.9827(3) 0.0375(13) Uiso 1.000000 R
H18 H 1.1727(5) 0.0954(5) 1.1761(3) 0.0435(15) Uiso 1.000000 R
H19 H 0.9690(5) 0.0366(5) 1.1914(3) 0.0475(16) Uiso 1.000000 R
H20 H 0.8027(5) 0.0591(5) 1.1012(3) 0.0386(14) Uiso 1.000000 R
H5 H 0.5047(4) 0.0903(4) 0.3683(3) 0.0276(11) Uiso 1.000000 R
H1 H 0.4312(5) 0.0882(4) 0.1313(3) 0.0333(12) Uiso 1.000000 R
H3 H 0.7618(5) 0.2315(4) 0.2502(3) 0.0324(12) Uiso 1.000000 R
H7 H 1.0425(4) 0.3601(4) 0.4481(3) 0.0311(12) Uiso 1.000000 R
H23 H 0.4578(4) 0.1422(4) 0.9734(3) 0.0323(12) Uiso 1.000000 R
H33 H 0.5772(5) 0.4144(4) 0.7940(3) 0.0382(13) Uiso 1.000000 R
H34a H 0.673(5) 0.5062(10) 0.9981(11) 0.090(3) Uiso 1.000000 GR
H34b H 0.711(3) 0.627(4) 0.9861(7) 0.090(3) Uiso 1.000000 GR
H34c H 0.5765(16) 0.604(4) 1.0156(6) 0.090(3) Uiso 1.000000 GR
H35a H 0.5928(16) 0.681(3) 0.860(3) 0.095(3) Uiso 1.000000 GR
H35b H 0.499(5) 0.5850(13) 0.8034(12) 0.095(3) Uiso 1.000000 GR
H35c H 0.462(4) 0.651(4) 0.892(2) 0.095(3) Uiso 1.000000 GR
H37a H 0.524(6) 0.594(3) 0.561(2) 0.155(6) Uiso 1.000000 GR
H37b H 0.525(7) 0.621(4) 0.658(3) 0.155(6) Uiso 1.000000 GR
H37c H 0.6389(9) 0.6662(16) 0.616(5) 0.155(6) Uiso 1.000000 GR
H39a H 0.9153(16) -0.1137(5) 0.610(2) 0.064(2) Uiso 1.000000 GR
H39b H 0.986(4) -0.0519(19) 0.5524(9) 0.064(2) Uiso 1.000000 GR
H39c H 1.0453(19) -0.0443(17) 0.6424(16) 0.064(2) Uiso 1.000000 GR
H2 H 0.6295(5) 0.1763(4) 0.1299(3) 0.0352(13) Uiso 1.000000 R


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 2.372(3) 2_656 ?
Dy1 O3 2.379(3) . ?
Dy1 O5 2.315(3) . ?
Dy1 O6 2.353(3) . ?
Dy1 O8 2.306(3) . ?
Dy1 O9 2.382(3) . ?
Dy1 N7 2.518(3) . ?
Dy1 N8 2.480(4) . ?
Dy1 C22 3.186(4) . ?
Dy2 O2 2.305(3) . ?
Dy2 O3 2.368(3) . ?
Dy2 O6 2.343(3) . ?
Dy2 O7 2.323(3) . ?
Dy2 O10 2.443(4) . ?
Dy2 O11 2.442(4) . ?
Dy2 N3 2.500(4) . ?
Dy2 N4 2.443(4) . ?
Dy2 C6 3.148(4) . ?
Dy2 C36 2.818(6) . ?
O1 N1 1.327(5) . ?
O2 C6 1.270(5) . ?
O3 C15 1.320(6) . ?
O4 N5 1.305(5) . ?
O5 C22 1.283(5) . ?
O6 C31 1.334(5) . ?
O7 C38 1.262(5) . ?
O8 C38 1.264(6) . ?
O9 C33 1.233(6) . ?
O10 C36 1.259(6) . ?
O11 C36 1.255(7) . ?
N1 C1 1.353(5) . ?
N1 C5 1.358(6) . ?
N2 N3 1.394(5) . ?
N2 C6 1.319(6) . ?
N3 C7 1.269(6) . ?
N4 C8 1.337(6) . ?
N4 C16 1.355(6) . ?
N5 C17 1.350(6) . ?
N5 C18 1.364(6) . ?
N6 N7 1.382(5) . ?
N6 C22 1.330(6) . ?
N7 C23 1.279(6) . ?
N8 C24 1.324(6) . ?
N8 C32 1.353(6) . ?
N9 C33 1.310(7) . ?
N9 C34 1.441(8) . ?
N9 C35 1.458(7) . ?
C1 C2 1.380(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(7) . ?
C4 C6 1.500(6) . ?
C5 H5 0.9300 . ?
C7 C8 1.474(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(7) . ?
C9 C10 1.354(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.428(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(8) . ?
C11 C16 1.410(7) . ?
C12 C13 1.372(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.407(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.444(6) . ?
C17 C21 1.378(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.487(6) . ?
C23 C24 1.472(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.414(6) . ?
C25 C26 1.368(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.419(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.412(7) . ?
C27 C32 1.423(7) . ?
C28 C29 1.365(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.432(6) . ?
C33 H33 0.9300 . ?
C34 H34a 0.9600 . ?
C34 H34b 0.9600 . ?
C34 H34c 0.9600 . ?
C35 H35a 0.9600 . ?
C35 H35b 0.9600 . ?
C35 H35c 0.9600 . ?
C36 C37 1.497(9) . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
C38 C39 1.508(7) . ?
C39 H39a 0.9600 . ?
C39 H39b 0.9600 . ?
C39 H39c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O1 142.19(11) . 2_656 ?
O5 Dy1 O1 96.07(11) . 2_656 ?
O5 Dy1 O3 97.93(10) . . ?
O6 Dy1 O1 88.72(11) . 2_656 ?
O6 Dy1 O3 71.47(10) . . ?
O6 Dy1 O5 167.21(10) . . ?
O8 Dy1 O1 70.89(12) . 2_656 ?
O8 Dy1 O3 76.68(12) . . ?
O8 Dy1 O5 81.59(12) . . ?
O8 Dy1 O6 88.83(11) . . ?
O9 Dy1 O1 143.48(11) . 2_656 ?
O9 Dy1 O3 73.13(11) . . ?
O9 Dy1 O5 83.79(12) . . ?
O9 Dy1 O6 99.40(12) . . ?
O9 Dy1 O8 144.11(13) . . ?
N7 Dy1 O1 78.25(12) . 2_656 ?
N7 Dy1 O3 139.09(12) . . ?
N7 Dy1 O5 63.33(11) . . ?
N7 Dy1 O6 129.40(11) . . ?
N7 Dy1 O8 129.95(11) . . ?
N7 Dy1 O9 69.08(12) . . ?
N8 Dy1 O1 76.73(12) . 2_656 ?
N8 Dy1 O3 120.38(11) . . ?
N8 Dy1 O5 126.15(11) . . ?
N8 Dy1 O6 66.49(11) . . ?
N8 Dy1 O8 139.52(13) . . ?
N8 Dy1 O9 74.23(13) . . ?
N8 Dy1 N7 62.96(12) . . ?
C22 Dy1 O1 88.48(11) . 2_656 ?
C22 Dy1 O3 114.40(11) . . ?
C22 Dy1 O5 19.97(11) . . ?
C22 Dy1 O6 172.82(11) . . ?
C22 Dy1 O8 96.49(12) . . ?
C22 Dy1 O9 79.08(12) . . ?
C22 Dy1 N7 43.47(12) . . ?
C22 Dy1 N8 106.41(11) . . ?
O3 Dy2 O2 162.34(11) . . ?
O6 Dy2 O2 91.54(11) . . ?
O6 Dy2 O3 71.85(10) . . ?
O7 Dy2 O2 88.75(12) . . ?
O7 Dy2 O3 82.78(12) . . ?
O7 Dy2 O6 80.65(11) . . ?
O10 Dy2 O2 97.76(15) . . ?
O10 Dy2 O3 84.34(14) . . ?
O10 Dy2 O6 76.14(12) . . ?
O10 Dy2 O7 156.01(12) . . ?
O11 Dy2 O2 87.95(16) . . ?
O11 Dy2 O3 106.89(15) . . ?
O11 Dy2 O6 128.29(13) . . ?
O11 Dy2 O7 150.94(13) . . ?
O11 Dy2 O10 52.83(13) . . ?
N3 Dy2 O2 64.11(11) . . ?
N3 Dy2 O3 129.37(11) . . ?
N3 Dy2 O6 150.45(12) . . ?
N3 Dy2 O7 82.26(12) . . ?
N3 Dy2 O10 121.36(12) . . ?
N3 Dy2 O11 70.37(13) . . ?
N4 Dy2 O2 127.39(12) . . ?
N4 Dy2 O3 66.76(11) . . ?
N4 Dy2 O6 136.61(11) . . ?
N4 Dy2 O7 81.83(13) . . ?
N4 Dy2 O10 111.30(15) . . ?
N4 Dy2 O11 77.40(15) . . ?
N4 Dy2 N3 63.36(12) . . ?
C6 Dy2 O2 20.31(11) . . ?
C6 Dy2 O3 169.36(11) . . ?
C6 Dy2 O6 111.34(11) . . ?
C6 Dy2 O7 87.70(12) . . ?
C6 Dy2 O10 106.24(14) . . ?
C6 Dy2 O11 79.41(15) . . ?
C6 Dy2 N3 43.88(12) . . ?
C6 Dy2 N4 107.25(12) . . ?
C36 Dy2 O2 92.48(17) . . ?
C36 Dy2 O3 96.80(16) . . ?
C36 Dy2 O6 102.19(14) . . ?
C36 Dy2 O7 176.87(16) . . ?
C36 Dy2 O10 26.47(14) . . ?
C36 Dy2 O11 26.37(15) . . ?
C36 Dy2 N3 95.68(14) . . ?
C36 Dy2 N4 95.14(17) . . ?
C36 Dy2 C6 92.45(15) . . ?
N1 O1 Dy1 130.2(3) . 2_656 ?
C6 O2 Dy2 120.6(3) . . ?
Dy2 O3 Dy1 104.88(12) . . ?
C15 O3 Dy1 129.5(3) . . ?
C15 O3 Dy2 120.8(3) . . ?
C22 O5 Dy1 122.0(3) . . ?
Dy2 O6 Dy1 106.48(12) . . ?
C31 O6 Dy1 121.9(3) . . ?
C31 O6 Dy2 127.1(2) . . ?
C38 O7 Dy2 137.1(3) . . ?
C38 O8 Dy1 132.3(3) . . ?
C33 O9 Dy1 124.6(3) . . ?
C36 O10 Dy2 93.6(4) . . ?
C36 O11 Dy2 93.8(3) . . ?
C1 N1 O1 119.4(4) . . ?
C5 N1 O1 119.1(4) . . ?
C5 N1 C1 121.5(4) . . ?
C6 N2 N3 108.0(3) . . ?
N2 N3 Dy2 118.8(3) . . ?
C7 N3 Dy2 122.2(3) . . ?
C7 N3 N2 118.4(4) . . ?
C8 N4 Dy2 122.6(3) . . ?
C16 N4 Dy2 117.9(3) . . ?
C16 N4 C8 119.1(4) . . ?
C17 N5 O4 119.9(4) . . ?
C18 N5 O4 120.6(4) . . ?
C18 N5 C17 119.6(4) . . ?
C22 N6 N7 108.5(3) . . ?
N6 N7 Dy1 119.6(3) . . ?
C23 N7 Dy1 122.5(3) . . ?
C23 N7 N6 117.8(4) . . ?
C24 N8 Dy1 122.5(3) . . ?
C32 N8 Dy1 117.4(3) . . ?
C32 N8 C24 120.0(4) . . ?
C34 N9 C33 121.1(5) . . ?
C35 N9 C33 120.9(5) . . ?
C35 N9 C34 117.8(5) . . ?
C2 C1 N1 119.3(4) . . ?
H1 C1 N1 120.3(3) . . ?
H1 C1 C2 120.3(3) . . ?
C3 C2 C1 120.4(4) . . ?
H2 C2 C1 119.8(3) . . ?
H2 C2 C3 119.8(3) . . ?
C4 C3 C2 119.5(4) . . ?
H3 C3 C2 120.2(3) . . ?
H3 C3 C4 120.2(3) . . ?
C5 C4 C3 119.2(4) . . ?
C6 C4 C3 122.9(4) . . ?
C6 C4 C5 117.8(4) . . ?
C4 C5 N1 119.9(4) . . ?
H5 C5 N1 120.1(2) . . ?
H5 C5 C4 120.1(2) . . ?
O2 C6 Dy2 39.0(2) . . ?
N2 C6 Dy2 89.3(3) . . ?
N2 C6 O2 128.2(4) . . ?
C4 C6 Dy2 155.8(3) . . ?
C4 C6 O2 117.4(4) . . ?
C4 C6 N2 114.4(4) . . ?
C8 C7 N3 116.4(4) . . ?
H7 C7 N3 121.8(3) . . ?
H7 C7 C8 121.8(3) . . ?
C7 C8 N4 114.6(4) . . ?
C9 C8 N4 122.0(5) . . ?
C9 C8 C7 123.4(4) . . ?
C10 C9 C8 119.3(5) . . ?
H9 C9 C8 120.3(3) . . ?
H9 C9 C10 120.3(3) . . ?
C11 C10 C9 120.7(5) . . ?
H10 C10 C9 119.6(3) . . ?
H10 C10 C11 119.6(3) . . ?
C12 C11 C10 125.4(5) . . ?
C16 C11 C10 116.0(5) . . ?
C16 C11 C12 118.6(5) . . ?
C13 C12 C11 119.8(6) . . ?
H12 C12 C11 120.1(3) . . ?
H12 C12 C13 120.1(4) . . ?
C14 C13 C12 121.9(6) . . ?
H13 C13 C12 119.0(4) . . ?
H13 C13 C14 119.0(3) . . ?
C15 C14 C13 120.8(5) . . ?
H14 C14 C13 119.6(3) . . ?
H14 C14 C15 119.6(3) . . ?
C14 C15 O3 124.8(4) . . ?
C16 C15 O3 117.9(4) . . ?
C16 C15 C14 117.3(5) . . ?
C11 C16 N4 122.8(4) . . ?
C15 C16 N4 115.7(4) . . ?
C15 C16 C11 121.5(5) . . ?
C21 C17 N5 121.6(4) . . ?
H17 C17 N5 119.2(3) . . ?
H17 C17 C21 119.2(3) . . ?
C19 C18 N5 120.3(4) . . ?
H18 C18 N5 119.9(3) . . ?
H18 C18 C19 119.9(3) . . ?
C20 C19 C18 121.2(5) . . ?
H19 C19 C18 119.4(3) . . ?
H19 C19 C20 119.4(3) . . ?
C21 C20 C19 118.5(5) . . ?
H20 C20 C19 120.7(3) . . ?
H20 C20 C21 120.7(3) . . ?
C20 C21 C17 118.8(4) . . ?
C22 C21 C17 117.6(4) . . ?
C22 C21 C20 123.6(4) . . ?
O5 C22 Dy1 38.0(2) . . ?
N6 C22 Dy1 88.4(3) . . ?
N6 C22 O5 126.3(4) . . ?
C21 C22 Dy1 154.4(3) . . ?
C21 C22 O5 117.3(4) . . ?
C21 C22 N6 116.4(4) . . ?
C24 C23 N7 116.2(4) . . ?
H23 C23 N7 121.9(3) . . ?
H23 C23 C24 121.9(2) . . ?
C23 C24 N8 115.6(4) . . ?
C25 C24 N8 121.8(4) . . ?
C25 C24 C23 122.6(4) . . ?
C26 C25 C24 119.3(4) . . ?
H25 C25 C24 120.4(3) . . ?
H25 C25 C26 120.4(3) . . ?
C27 C26 C25 120.1(4) . . ?
H26 C26 C25 120.0(3) . . ?
H26 C26 C27 120.0(3) . . ?
C28 C27 C26 124.4(5) . . ?
C32 C27 C26 116.7(4) . . ?
C32 C27 C28 118.8(4) . . ?
C29 C28 C27 118.3(5) . . ?
H28 C28 C27 120.9(3) . . ?
H28 C28 C29 120.9(3) . . ?
C30 C29 C28 123.5(5) . . ?
H29 C29 C28 118.2(3) . . ?
H29 C29 C30 118.2(3) . . ?
C31 C30 C29 120.6(5) . . ?
H30 C30 C29 119.7(3) . . ?
H30 C30 C31 119.7(3) . . ?
C30 C31 O6 125.3(4) . . ?
C32 C31 O6 117.6(4) . . ?
C32 C31 C30 117.0(4) . . ?
C27 C32 N8 122.0(4) . . ?
C31 C32 N8 116.3(4) . . ?
C31 C32 C27 121.7(4) . . ?
N9 C33 O9 124.5(5) . . ?
H33 C33 O9 117.8(3) . . ?
H33 C33 N9 117.8(3) . . ?
H34a C34 N9 109.5 . . ?
H34b C34 N9 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 N9 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H35a C35 N9 109.5 . . ?
H35b C35 N9 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 N9 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
O10 C36 Dy2 59.9(3) . . ?
O11 C36 Dy2 59.8(3) . . ?
O11 C36 O10 119.7(5) . . ?
C37 C36 Dy2 177.2(7) . . ?
C37 C36 O10 119.6(6) . . ?
C37 C36 O11 120.7(5) . . ?
H37a C37 C36 109.5 . . ?
H37b C37 C36 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C36 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
O8 C38 O7 124.1(4) . . ?
C39 C38 O7 118.8(4) . . ?
C39 C38 O8 117.1(4) . . ?
H39a C39 C38 109.5 . . ?
H39b C39 C38 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C38 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?

_olex2_date_sample_data_collection 2015-12-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.615
_oxdiff_exptl_absorpt_empirical_full_min 0.758
