# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_190613a
_database_code_depnum_ccdc_archive 'CCDC 2012614'
loop_
_audit_author_name
_audit_author_address
'Shan-Shan Liu'
;Beijing Institute of Petrochemical Technology
China
;
_audit_update_record             
;
2020-06-28 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H45 Er N2 O6'
_chemical_formula_weight         1021.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4741(11)
_cell_length_b                   23.658(2)
_cell_length_c                   16.9381(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.710(2)
_cell_angle_gamma                90.00
_cell_volume                     4927.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4262
_cell_measurement_theta_min      2.217
_cell_measurement_theta_max      25.969

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25301
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8654
_reflns_number_gt                5067
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0255P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8654
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.71110(2) 0.191585(11) 0.087321(17) 0.05338(12) Uani 1 1 d . . .
N1 N 0.8965(4) 0.22387(18) 0.1657(3) 0.0526(13) Uani 1 1 d . . .
N2 N 0.7151(5) 0.2255(2) 0.2305(3) 0.0633(15) Uani 1 1 d . . .
O1 O 0.8306(3) 0.15129(16) 0.0145(3) 0.0600(12) Uani 1 1 d . . .
O2 O 0.6083(4) 0.16706(19) -0.0353(3) 0.0682(12) Uani 1 1 d . . .
O3 O 0.7689(3) 0.27095(16) 0.0245(2) 0.0618(12) Uani 1 1 d . . .
O4 O 0.5736(3) 0.25950(16) 0.0807(2) 0.0625(12) Uani 1 1 d . . .
O5 O 0.5715(3) 0.13921(17) 0.1243(3) 0.0684(13) Uani 1 1 d . . .
O6 O 0.7909(3) 0.11783(16) 0.1671(3) 0.0622(12) Uani 1 1 d . . .
C1 C 0.8278(6) 0.1277(3) -0.0535(4) 0.0658(19) Uani 1 1 d . . .
C2 C 0.7289(7) 0.1218(3) -0.1084(4) 0.087(2) Uani 1 1 d . . .
H2 H 0.7328 0.1037 -0.1566 0.104 Uiso 1 1 calc R . .
C3 C 0.6255(6) 0.1406(3) -0.0970(5) 0.0657(19) Uani 1 1 d . . .
C4 C 0.9303(6) 0.1022(3) -0.0727(5) 0.0640(19) Uani 1 1 d . . .
C5 C 1.0053(7) 0.0812(3) -0.0115(5) 0.086(2) Uani 1 1 d . . .
H5 H 0.9948 0.0856 0.0412 0.103 Uiso 1 1 calc R . .
C6 C 1.0964(8) 0.0537(3) -0.0277(6) 0.104(3) Uani 1 1 d . . .
H6 H 1.1473 0.0402 0.0145 0.125 Uiso 1 1 calc R . .
C7 C 1.1134(8) 0.0459(4) -0.1039(7) 0.112(3) Uani 1 1 d . . .
H7 H 1.1737 0.0258 -0.1140 0.135 Uiso 1 1 calc R . .
C8 C 1.0395(8) 0.0683(4) -0.1670(6) 0.115(3) Uani 1 1 d . . .
H8 H 1.0518 0.0648 -0.2195 0.138 Uiso 1 1 calc R . .
C9 C 0.9484(7) 0.0954(3) -0.1510(5) 0.097(3) Uani 1 1 d . . .
H9 H 0.8979 0.1095 -0.1932 0.116 Uiso 1 1 calc R . .
C10 C 0.5315(6) 0.1291(3) -0.1643(5) 0.0651(19) Uani 1 1 d . . .
C11 C 0.4298(7) 0.1232(3) -0.1433(5) 0.083(2) Uani 1 1 d . . .
H11 H 0.4217 0.1245 -0.0898 0.099 Uiso 1 1 calc R . .
C12 C 0.3381(7) 0.1150(3) -0.2038(7) 0.100(3) Uani 1 1 d . . .
H12 H 0.2696 0.1097 -0.1903 0.120 Uiso 1 1 calc R . .
C13 C 0.3512(9) 0.1151(3) -0.2835(6) 0.098(3) Uani 1 1 d . . .
H13 H 0.2904 0.1114 -0.3233 0.118 Uiso 1 1 calc R . .
C14 C 0.4513(8) 0.1206(3) -0.3048(5) 0.093(3) Uani 1 1 d . . .
H14 H 0.4599 0.1199 -0.3583 0.112 Uiso 1 1 calc R . .
C15 C 0.5399(6) 0.1271(3) -0.2440(5) 0.079(2) Uani 1 1 d . . .
H15 H 0.6086 0.1302 -0.2580 0.095 Uiso 1 1 calc R . .
C16 C 0.7347(5) 0.3211(2) 0.0064(3) 0.0511(16) Uani 1 1 d . . .
C17 C 0.6293(5) 0.3393(2) 0.0120(4) 0.0552(17) Uani 1 1 d . . .
H17 H 0.6071 0.3743 -0.0100 0.066 Uiso 1 1 calc R . .
C18 C 0.5547(5) 0.3082(3) 0.0486(3) 0.0516(15) Uani 1 1 d . . .
C19 C 0.8138(5) 0.3605(3) -0.0226(4) 0.0516(16) Uani 1 1 d . . .
C20 C 0.9054(6) 0.3390(3) -0.0487(4) 0.0632(18) Uani 1 1 d . . .
H20 H 0.9165 0.3001 -0.0475 0.076 Uiso 1 1 calc R . .
C21 C 0.9805(6) 0.3733(3) -0.0763(4) 0.076(2) Uani 1 1 d . . .
H21 H 1.0400 0.3576 -0.0948 0.092 Uiso 1 1 calc R . .
C22 C 0.9664(7) 0.4311(4) -0.0761(5) 0.086(2) Uani 1 1 d . . .
H22 H 1.0170 0.4545 -0.0942 0.104 Uiso 1 1 calc R . .
C23 C 0.8774(7) 0.4546(3) -0.0492(5) 0.087(2) Uani 1 1 d . . .
H23 H 0.8690 0.4936 -0.0482 0.105 Uiso 1 1 calc R . .
C24 C 0.8003(5) 0.4194(3) -0.0236(4) 0.0683(19) Uani 1 1 d . . .
H24 H 0.7395 0.4351 -0.0071 0.082 Uiso 1 1 calc R . .
C25 C 0.4446(5) 0.3344(2) 0.0532(4) 0.0524(16) Uani 1 1 d . . .
C26 C 0.3992(6) 0.3235(3) 0.1205(5) 0.079(2) Uani 1 1 d . . .
H26 H 0.4358 0.3006 0.1609 0.095 Uiso 1 1 calc R . .
C27 C 0.2953(6) 0.3474(3) 0.1283(5) 0.091(2) Uani 1 1 d . . .
H27 H 0.2656 0.3415 0.1744 0.109 Uiso 1 1 calc R . .
C28 C 0.2413(6) 0.3790(3) 0.0663(6) 0.085(2) Uani 1 1 d . . .
H28 H 0.1729 0.3934 0.0697 0.101 Uiso 1 1 calc R . .
C29 C 0.2863(6) 0.3899(3) -0.0007(5) 0.075(2) Uani 1 1 d . . .
H29 H 0.2488 0.4118 -0.0420 0.090 Uiso 1 1 calc R . .
C30 C 0.3892(6) 0.3679(3) -0.0066(4) 0.0676(19) Uani 1 1 d . . .
H30 H 0.4203 0.3761 -0.0515 0.081 Uiso 1 1 calc R . .
C31 C 0.5638(6) 0.1008(3) 0.1774(4) 0.0648(19) Uani 1 1 d . . .
C32 C 0.6533(6) 0.0752(3) 0.2267(4) 0.070(2) Uani 1 1 d . . .
H32 H 0.6396 0.0504 0.2664 0.084 Uiso 1 1 calc R . .
C33 C 0.7633(6) 0.0854(2) 0.2186(4) 0.0595(18) Uani 1 1 d . . .
C34 C 0.4492(6) 0.0824(3) 0.1829(4) 0.0644(19) Uani 1 1 d . . .
C35 C 0.3636(7) 0.1173(3) 0.1536(5) 0.094(3) Uani 1 1 d . . .
H35 H 0.3772 0.1520 0.1312 0.113 Uiso 1 1 calc R . .
C36 C 0.2567(7) 0.1016(4) 0.1570(6) 0.117(3) Uani 1 1 d . . .
H36 H 0.1999 0.1259 0.1372 0.141 Uiso 1 1 calc R . .
C37 C 0.2347(7) 0.0513(4) 0.1887(6) 0.106(3) Uani 1 1 d . . .
H37 H 0.1631 0.0404 0.1890 0.127 Uiso 1 1 calc R . .
C38 C 0.3183(8) 0.0170(4) 0.2201(5) 0.099(3) Uani 1 1 d . . .
H38 H 0.3030 -0.0168 0.2440 0.119 Uiso 1 1 calc R . .
C39 C 0.4272(7) 0.0309(3) 0.2176(5) 0.086(2) Uani 1 1 d . . .
H39 H 0.4832 0.0064 0.2384 0.104 Uiso 1 1 calc R . .
C40 C 0.8531(5) 0.0557(2) 0.2760(4) 0.0535(17) Uani 1 1 d . . .
C41 C 0.9600(6) 0.0746(3) 0.2790(4) 0.070(2) Uani 1 1 d . . .
H41 H 0.9741 0.1038 0.2454 0.084 Uiso 1 1 calc R . .
C42 C 1.0454(6) 0.0505(3) 0.3313(5) 0.083(2) Uani 1 1 d . . .
H42 H 1.1155 0.0644 0.3330 0.099 Uiso 1 1 calc R . .
C43 C 1.0285(7) 0.0069(3) 0.3803(5) 0.081(2) Uani 1 1 d . . .
H43 H 1.0862 -0.0097 0.4143 0.097 Uiso 1 1 calc R . .
C44 C 0.9238(7) -0.0120(3) 0.3780(4) 0.074(2) Uani 1 1 d . . .
H44 H 0.9114 -0.0416 0.4114 0.089 Uiso 1 1 calc R . .
C45 C 0.8361(6) 0.0115(3) 0.3277(4) 0.069(2) Uani 1 1 d . . .
H45 H 0.7662 -0.0020 0.3281 0.083 Uiso 1 1 calc R . .
C46 C 0.9836(6) 0.2238(2) 0.1292(4) 0.0615(18) Uani 1 1 d . . .
H46 H 0.9733 0.2213 0.0736 0.074 Uiso 1 1 calc R . .
C47 C 1.0890(6) 0.2272(3) 0.1715(4) 0.0673(19) Uani 1 1 d . . .
H47 H 1.1474 0.2276 0.1439 0.081 Uiso 1 1 calc R . .
C48 C 1.1079(6) 0.2301(3) 0.2541(5) 0.0664(19) Uani 1 1 d . . .
C49 C 1.0163(6) 0.2302(2) 0.2916(4) 0.0647(19) Uani 1 1 d . . .
H49 H 1.0251 0.2316 0.3472 0.078 Uiso 1 1 calc R . .
C50 C 0.9121(6) 0.2283(2) 0.2468(4) 0.0534(17) Uani 1 1 d . . .
C51 C 0.8106(6) 0.2344(2) 0.2825(4) 0.0560(17) Uani 1 1 d . . .
C52 C 0.8123(7) 0.2500(3) 0.3619(4) 0.073(2) Uani 1 1 d . . .
H52 H 0.8788 0.2545 0.3956 0.087 Uiso 1 1 calc R . .
C53 C 0.7160(8) 0.2591(3) 0.3917(5) 0.082(2) Uani 1 1 d . . .
C54 C 0.6207(8) 0.2506(3) 0.3384(5) 0.085(2) Uani 1 1 d . . .
H54 H 0.5543 0.2570 0.3548 0.102 Uiso 1 1 calc R . .
C55 C 0.6229(7) 0.2327(3) 0.2607(5) 0.075(2) Uani 1 1 d . . .
H55 H 0.5570 0.2252 0.2277 0.090 Uiso 1 1 calc R . .
C56 C 1.2224(6) 0.2308(3) 0.3019(4) 0.094(3) Uani 1 1 d . . .
H56A H 1.2576 0.1955 0.2949 0.141 Uiso 1 1 calc R . .
H56B H 1.2191 0.2362 0.3576 0.141 Uiso 1 1 calc R . .
H56C H 1.2628 0.2611 0.2833 0.141 Uiso 1 1 calc R . .
C57 C 0.7165(8) 0.2794(4) 0.4774(5) 0.120(3) Uani 1 1 d . . .
H57A H 0.7900 0.2810 0.5055 0.180 Uiso 1 1 calc R . .
H57B H 0.6752 0.2537 0.5043 0.180 Uiso 1 1 calc R . .
H57C H 0.6845 0.3164 0.4763 0.180 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.296(4) . ?
Er1 O5 2.308(4) . ?
Er1 O2 2.322(4) . ?
Er1 O6 2.326(4) . ?
Er1 O3 2.331(4) . ?
Er1 O4 2.339(4) . ?
Er1 N2 2.547(6) . ?
Er1 N1 2.580(5) . ?
N1 C46 1.337(7) . ?
N1 C50 1.360(7) . ?
N2 C55 1.347(8) . ?
N2 C51 1.373(8) . ?
O1 C1 1.274(7) . ?
O2 C3 1.267(8) . ?
O3 C16 1.281(6) . ?
O4 C18 1.279(6) . ?
O5 C31 1.293(7) . ?
O6 C33 1.253(7) . ?
C1 C2 1.422(9) . ?
C1 C4 1.498(9) . ?
C2 C3 1.408(9) . ?
C2 H2 0.9300 . ?
C3 C10 1.516(9) . ?
C4 C5 1.368(9) . ?
C4 C9 1.392(9) . ?
C5 C6 1.376(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.356(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.374(9) . ?
C10 C11 1.380(9) . ?
C11 C12 1.414(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.401(8) . ?
C16 C19 1.499(8) . ?
C17 C18 1.410(8) . ?
C17 H17 0.9300 . ?
C18 C25 1.520(8) . ?
C19 C20 1.390(8) . ?
C19 C24 1.403(7) . ?
C20 C21 1.379(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.377(8) . ?
C25 C26 1.379(8) . ?
C26 C27 1.440(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.413(8) . ?
C31 C34 1.512(9) . ?
C32 C33 1.422(8) . ?
C32 H32 0.9300 . ?
C33 C40 1.525(8) . ?
C34 C35 1.375(9) . ?
C34 C39 1.400(9) . ?
C35 C36 1.396(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.352(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.357(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.405(10) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.399(8) . ?
C40 C45 1.403(8) . ?
C41 C42 1.388(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.362(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.389(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.381(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.397(9) . ?
C48 C56 1.518(9) . ?
C49 C50 1.390(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.500(9) . ?
C51 C52 1.391(8) . ?
C52 C53 1.396(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.381(10) . ?
C53 C57 1.528(10) . ?
C54 C55 1.387(9) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 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
O1 Er1 O5 120.71(15) . . ?
O1 Er1 O2 74.11(15) . . ?
O5 Er1 O2 77.33(16) . . ?
O1 Er1 O6 75.40(15) . . ?
O5 Er1 O6 73.03(14) . . ?
O2 Er1 O6 116.73(15) . . ?
O1 Er1 O3 79.08(14) . . ?
O5 Er1 O3 149.50(14) . . ?
O2 Er1 O3 87.70(15) . . ?
O6 Er1 O3 137.26(14) . . ?
O1 Er1 O4 142.79(14) . . ?
O5 Er1 O4 78.52(14) . . ?
O2 Er1 O4 80.73(15) . . ?
O6 Er1 O4 141.43(15) . . ?
O3 Er1 O4 72.87(14) . . ?
O1 Er1 N2 137.06(17) . . ?
O5 Er1 N2 78.76(18) . . ?
O2 Er1 N2 148.14(18) . . ?
O6 Er1 N2 75.21(16) . . ?
O3 Er1 N2 102.89(16) . . ?
O4 Er1 N2 74.11(16) . . ?
O1 Er1 N1 78.03(16) . . ?
O5 Er1 N1 132.15(16) . . ?
O2 Er1 N1 147.72(17) . . ?
O6 Er1 N1 70.39(14) . . ?
O3 Er1 N1 71.15(15) . . ?
O4 Er1 N1 114.07(15) . . ?
N2 Er1 N1 62.94(19) . . ?
C46 N1 C50 118.6(6) . . ?
C46 N1 Er1 119.3(4) . . ?
C50 N1 Er1 120.4(4) . . ?
C55 N2 C51 116.1(6) . . ?
C55 N2 Er1 121.4(5) . . ?
C51 N2 Er1 122.4(5) . . ?
C1 O1 Er1 138.3(4) . . ?
C3 O2 Er1 135.8(4) . . ?
C16 O3 Er1 137.7(4) . . ?
C18 O4 Er1 136.1(4) . . ?
C31 O5 Er1 135.6(4) . . ?
C33 O6 Er1 136.3(4) . . ?
O1 C1 C2 121.5(7) . . ?
O1 C1 C4 118.6(6) . . ?
C2 C1 C4 119.7(7) . . ?
C3 C2 C1 126.3(7) . . ?
C3 C2 H2 116.8 . . ?
C1 C2 H2 116.8 . . ?
O2 C3 C2 123.8(7) . . ?
O2 C3 C10 119.5(7) . . ?
C2 C3 C10 116.8(7) . . ?
C5 C4 C9 118.7(7) . . ?
C5 C4 C1 118.8(7) . . ?
C9 C4 C1 122.4(7) . . ?
C4 C5 C6 120.2(8) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 121.4(9) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.3(9) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.3(9) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C4 121.1(8) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C15 C10 C11 118.4(7) . . ?
C15 C10 C3 124.6(7) . . ?
C11 C10 C3 117.0(7) . . ?
C10 C11 C12 119.6(8) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.4(9) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 121.4(9) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 117.7(9) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C10 C15 C14 123.4(8) . . ?
C10 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
O3 C16 C17 123.1(5) . . ?
O3 C16 C19 116.4(5) . . ?
C17 C16 C19 120.6(5) . . ?
C16 C17 C18 124.5(5) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
O4 C18 C17 124.7(6) . . ?
O4 C18 C25 116.7(5) . . ?
C17 C18 C25 118.6(5) . . ?
C20 C19 C24 117.6(6) . . ?
C20 C19 C16 119.9(6) . . ?
C24 C19 C16 122.5(6) . . ?
C21 C20 C19 122.3(7) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 119.2(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 120.6(7) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C30 C25 C26 119.4(6) . . ?
C30 C25 C18 122.8(6) . . ?
C26 C25 C18 117.8(6) . . ?
C25 C26 C27 120.2(7) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 118.6(8) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 121.3(7) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.8(7) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
O5 C31 C32 124.6(6) . . ?
O5 C31 C34 115.3(6) . . ?
C32 C31 C34 120.1(6) . . ?
C31 C32 C33 123.4(6) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
O6 C33 C32 123.6(6) . . ?
O6 C33 C40 117.8(6) . . ?
C32 C33 C40 118.6(6) . . ?
C35 C34 C39 118.7(7) . . ?
C35 C34 C31 119.3(7) . . ?
C39 C34 C31 122.1(7) . . ?
C34 C35 C36 120.9(8) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 120.7(8) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.2(9) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C39 122.1(8) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C38 118.3(7) . . ?
C34 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C41 C40 C45 117.3(6) . . ?
C41 C40 C33 118.0(6) . . ?
C45 C40 C33 124.7(6) . . ?
C42 C41 C40 121.0(6) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 121.3(7) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 118.2(7) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C43 C44 C45 122.4(7) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C40 119.8(7) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
N1 C46 C47 122.2(6) . . ?
N1 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C48 C47 C46 120.7(7) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 116.6(7) . . ?
C47 C48 C56 121.7(7) . . ?
C49 C48 C56 121.7(7) . . ?
C50 C49 C48 120.9(7) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
N1 C50 C49 121.0(7) . . ?
N1 C50 C51 115.4(6) . . ?
C49 C50 C51 123.5(7) . . ?
N2 C51 C52 122.2(7) . . ?
N2 C51 C50 115.2(6) . . ?
C52 C51 C50 122.6(7) . . ?
C51 C52 C53 121.1(8) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 116.0(8) . . ?
C54 C53 C57 122.2(8) . . ?
C52 C53 C57 121.8(8) . . ?
C53 C54 C55 120.9(8) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
N2 C55 C54 123.6(8) . . ?
N2 C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
C48 C56 H56A 109.5 . . ?
C48 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C48 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Er1 N1 C46 20.5(4) . . . . ?
O5 Er1 N1 C46 141.4(4) . . . . ?
O2 Er1 N1 C46 -10.2(6) . . . . ?
O6 Er1 N1 C46 99.1(4) . . . . ?
O3 Er1 N1 C46 -61.9(4) . . . . ?
O4 Er1 N1 C46 -122.3(4) . . . . ?
N2 Er1 N1 C46 -177.9(5) . . . . ?
O1 Er1 N1 C50 -144.3(4) . . . . ?
O5 Er1 N1 C50 -23.5(5) . . . . ?
O2 Er1 N1 C50 -175.0(4) . . . . ?
O6 Er1 N1 C50 -65.7(4) . . . . ?
O3 Er1 N1 C50 133.3(4) . . . . ?
O4 Er1 N1 C50 72.9(4) . . . . ?
N2 Er1 N1 C50 17.3(4) . . . . ?
O1 Er1 N2 C55 -160.7(4) . . . . ?
O5 Er1 N2 C55 -37.3(5) . . . . ?
O2 Er1 N2 C55 4.6(6) . . . . ?
O6 Er1 N2 C55 -112.5(5) . . . . ?
O3 Er1 N2 C55 111.5(5) . . . . ?
O4 Er1 N2 C55 43.8(4) . . . . ?
N1 Er1 N2 C55 172.2(5) . . . . ?
O1 Er1 N2 C51 15.6(5) . . . . ?
O5 Er1 N2 C51 139.0(4) . . . . ?
O2 Er1 N2 C51 -179.1(4) . . . . ?
O6 Er1 N2 C51 63.8(4) . . . . ?
O3 Er1 N2 C51 -72.2(4) . . . . ?
O4 Er1 N2 C51 -139.9(5) . . . . ?
N1 Er1 N2 C51 -11.5(4) . . . . ?
O5 Er1 O1 C1 61.0(6) . . . . ?
O2 Er1 O1 C1 -3.3(6) . . . . ?
O6 Er1 O1 C1 120.6(6) . . . . ?
O3 Er1 O1 C1 -94.0(6) . . . . ?
O4 Er1 O1 C1 -52.6(7) . . . . ?
N2 Er1 O1 C1 168.8(6) . . . . ?
N1 Er1 O1 C1 -166.8(6) . . . . ?
O1 Er1 O2 C3 5.9(6) . . . . ?
O5 Er1 O2 C3 -121.6(6) . . . . ?
O6 Er1 O2 C3 -58.2(7) . . . . ?
O3 Er1 O2 C3 85.2(6) . . . . ?
O4 Er1 O2 C3 158.2(6) . . . . ?
N2 Er1 O2 C3 -163.8(6) . . . . ?
N1 Er1 O2 C3 37.2(8) . . . . ?
O1 Er1 O3 C16 158.8(6) . . . . ?
O5 Er1 O3 C16 24.6(7) . . . . ?
O2 Er1 O3 C16 84.5(6) . . . . ?
O6 Er1 O3 C16 -147.2(5) . . . . ?
O4 Er1 O3 C16 3.5(5) . . . . ?
N2 Er1 O3 C16 -65.1(6) . . . . ?
N1 Er1 O3 C16 -120.3(6) . . . . ?
O1 Er1 O4 C18 -36.2(7) . . . . ?
O5 Er1 O4 C18 -162.7(6) . . . . ?
O2 Er1 O4 C18 -83.9(6) . . . . ?
O6 Er1 O4 C18 154.4(5) . . . . ?
O3 Er1 O4 C18 6.6(5) . . . . ?
N2 Er1 O4 C18 115.9(6) . . . . ?
N1 Er1 O4 C18 66.0(6) . . . . ?
O1 Er1 O5 C31 75.4(6) . . . . ?
O2 Er1 O5 C31 138.0(6) . . . . ?
O6 Er1 O5 C31 14.6(6) . . . . ?
O3 Er1 O5 C31 -159.5(5) . . . . ?
O4 Er1 O5 C31 -139.0(6) . . . . ?
N2 Er1 O5 C31 -63.2(6) . . . . ?
N1 Er1 O5 C31 -26.8(7) . . . . ?
O1 Er1 O6 C33 -150.5(6) . . . . ?
O5 Er1 O6 C33 -21.3(6) . . . . ?
O2 Er1 O6 C33 -87.1(6) . . . . ?
O3 Er1 O6 C33 154.3(5) . . . . ?
O4 Er1 O6 C33 22.9(7) . . . . ?
N2 Er1 O6 C33 61.2(6) . . . . ?
N1 Er1 O6 C33 127.3(6) . . . . ?
Er1 O1 C1 C2 1.3(10) . . . . ?
Er1 O1 C1 C4 -174.4(4) . . . . ?
O1 C1 C2 C3 0.9(11) . . . . ?
C4 C1 C2 C3 176.5(7) . . . . ?
Er1 O2 C3 C2 -6.4(11) . . . . ?
Er1 O2 C3 C10 174.9(4) . . . . ?
C1 C2 C3 O2 1.7(12) . . . . ?
C1 C2 C3 C10 -179.7(6) . . . . ?
O1 C1 C4 C5 30.0(9) . . . . ?
C2 C1 C4 C5 -145.7(7) . . . . ?
O1 C1 C4 C9 -154.8(7) . . . . ?
C2 C1 C4 C9 29.5(10) . . . . ?
C9 C4 C5 C6 -0.3(11) . . . . ?
C1 C4 C5 C6 175.1(7) . . . . ?
C4 C5 C6 C7 -1.1(13) . . . . ?
C5 C6 C7 C8 2.8(15) . . . . ?
C6 C7 C8 C9 -3.1(14) . . . . ?
C7 C8 C9 C4 1.7(14) . . . . ?
C5 C4 C9 C8 0.0(12) . . . . ?
C1 C4 C9 C8 -175.3(7) . . . . ?
O2 C3 C10 C15 147.1(7) . . . . ?
C2 C3 C10 C15 -31.7(10) . . . . ?
O2 C3 C10 C11 -29.6(9) . . . . ?
C2 C3 C10 C11 151.7(7) . . . . ?
C15 C10 C11 C12 0.1(10) . . . . ?
C3 C10 C11 C12 177.0(6) . . . . ?
C10 C11 C12 C13 -2.2(11) . . . . ?
C11 C12 C13 C14 2.7(12) . . . . ?
C12 C13 C14 C15 -1.1(12) . . . . ?
C11 C10 C15 C14 1.5(10) . . . . ?
C3 C10 C15 C14 -175.1(6) . . . . ?
C13 C14 C15 C10 -1.0(11) . . . . ?
Er1 O3 C16 C17 -11.0(9) . . . . ?
Er1 O3 C16 C19 169.6(4) . . . . ?
O3 C16 C17 C18 9.8(10) . . . . ?
C19 C16 C17 C18 -170.9(5) . . . . ?
Er1 O4 C18 C17 -8.6(9) . . . . ?
Er1 O4 C18 C25 173.3(4) . . . . ?
C16 C17 C18 O4 -0.6(10) . . . . ?
C16 C17 C18 C25 177.5(6) . . . . ?
O3 C16 C19 C20 17.0(8) . . . . ?
C17 C16 C19 C20 -162.4(6) . . . . ?
O3 C16 C19 C24 -162.1(5) . . . . ?
C17 C16 C19 C24 18.6(9) . . . . ?
C24 C19 C20 C21 -1.2(9) . . . . ?
C16 C19 C20 C21 179.7(6) . . . . ?
C19 C20 C21 C22 1.8(10) . . . . ?
C20 C21 C22 C23 -0.5(11) . . . . ?
C21 C22 C23 C24 -1.3(12) . . . . ?
C22 C23 C24 C19 1.9(11) . . . . ?
C20 C19 C24 C23 -0.7(9) . . . . ?
C16 C19 C24 C23 178.4(6) . . . . ?
O4 C18 C25 C30 -145.9(6) . . . . ?
C17 C18 C25 C30 35.9(9) . . . . ?
O4 C18 C25 C26 33.8(8) . . . . ?
C17 C18 C25 C26 -144.4(6) . . . . ?
C30 C25 C26 C27 -0.6(10) . . . . ?
C18 C25 C26 C27 179.7(6) . . . . ?
C25 C26 C27 C28 2.6(11) . . . . ?
C26 C27 C28 C29 -2.6(12) . . . . ?
C27 C28 C29 C30 0.6(12) . . . . ?
C26 C25 C30 C29 -1.5(10) . . . . ?
C18 C25 C30 C29 178.2(6) . . . . ?
C28 C29 C30 C25 1.5(11) . . . . ?
Er1 O5 C31 C32 -6.9(11) . . . . ?
Er1 O5 C31 C34 174.9(4) . . . . ?
O5 C31 C32 C33 -5.7(11) . . . . ?
C34 C31 C32 C33 172.5(6) . . . . ?
Er1 O6 C33 C32 19.3(10) . . . . ?
Er1 O6 C33 C40 -160.2(4) . . . . ?
C31 C32 C33 O6 -0.1(11) . . . . ?
C31 C32 C33 C40 179.4(6) . . . . ?
O5 C31 C34 C35 -20.6(10) . . . . ?
C32 C31 C34 C35 161.1(7) . . . . ?
O5 C31 C34 C39 159.8(6) . . . . ?
C32 C31 C34 C39 -18.5(10) . . . . ?
C39 C34 C35 C36 -1.0(12) . . . . ?
C31 C34 C35 C36 179.4(7) . . . . ?
C34 C35 C36 C37 -0.5(15) . . . . ?
C35 C36 C37 C38 2.4(16) . . . . ?
C36 C37 C38 C39 -2.9(15) . . . . ?
C35 C34 C39 C38 0.6(11) . . . . ?
C31 C34 C39 C38 -179.8(7) . . . . ?
C37 C38 C39 C34 1.4(13) . . . . ?
O6 C33 C40 C41 12.7(9) . . . . ?
C32 C33 C40 C41 -166.9(6) . . . . ?
O6 C33 C40 C45 -169.0(6) . . . . ?
C32 C33 C40 C45 11.5(9) . . . . ?
C45 C40 C41 C42 -0.2(10) . . . . ?
C33 C40 C41 C42 178.3(6) . . . . ?
C40 C41 C42 C43 1.5(12) . . . . ?
C41 C42 C43 C44 -1.6(12) . . . . ?
C42 C43 C44 C45 0.4(12) . . . . ?
C43 C44 C45 C40 0.8(11) . . . . ?
C41 C40 C45 C44 -0.9(10) . . . . ?
C33 C40 C45 C44 -179.3(6) . . . . ?
C50 N1 C46 C47 0.9(8) . . . . ?
Er1 N1 C46 C47 -164.1(4) . . . . ?
N1 C46 C47 C48 1.0(9) . . . . ?
C46 C47 C48 C49 -1.0(9) . . . . ?
C46 C47 C48 C56 176.8(6) . . . . ?
C47 C48 C49 C50 -0.8(9) . . . . ?
C56 C48 C49 C50 -178.6(6) . . . . ?
C46 N1 C50 C49 -2.8(8) . . . . ?
Er1 N1 C50 C49 162.2(4) . . . . ?
C46 N1 C50 C51 173.7(5) . . . . ?
Er1 N1 C50 C51 -21.4(6) . . . . ?
C48 C49 C50 N1 2.7(9) . . . . ?
C48 C49 C50 C51 -173.4(5) . . . . ?
C55 N2 C51 C52 -0.1(8) . . . . ?
Er1 N2 C51 C52 -176.6(4) . . . . ?
C55 N2 C51 C50 -177.8(5) . . . . ?
Er1 N2 C51 C50 5.7(6) . . . . ?
N1 C50 C51 N2 10.2(7) . . . . ?
C49 C50 C51 N2 -173.4(5) . . . . ?
N1 C50 C51 C52 -167.5(5) . . . . ?
C49 C50 C51 C52 8.9(9) . . . . ?
N2 C51 C52 C53 -2.0(9) . . . . ?
C50 C51 C52 C53 175.6(6) . . . . ?
C51 C52 C53 C54 1.1(10) . . . . ?
C51 C52 C53 C57 -176.6(6) . . . . ?
C52 C53 C54 C55 1.6(10) . . . . ?
C57 C53 C54 C55 179.3(6) . . . . ?
C51 N2 C55 C54 3.0(9) . . . . ?
Er1 N2 C55 C54 179.5(5) . . . . ?
C53 C54 C55 N2 -3.9(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.099
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# 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_190629c
_database_code_depnum_ccdc_archive 'CCDC 2012616'
loop_
_audit_author_name
_audit_author_address
'Shan-Shan Liu'
;Beijing Institute of Petrochemical Technology
China
;
_audit_update_record             
;
2020-06-28 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 Er N3 O9'
_chemical_formula_weight         891.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4163(11)
_cell_length_b                   21.9688(19)
_cell_length_c                   16.7477(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.344(2)
_cell_angle_gamma                90.00
_cell_volume                     3821.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4235
_cell_measurement_theta_min      2.394
_cell_measurement_theta_max      28.406

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1788
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19173
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6735
_reflns_number_gt                4220
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6735
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.74782(3) 0.149767(15) 0.48334(2) 0.04418(16) Uani 1 1 d . . .
N1 N 0.5630(6) 0.1075(3) 0.3942(4) 0.0515(17) Uani 1 1 d . . .
N2 N 0.7310(6) 0.0348(3) 0.4794(4) 0.0462(16) Uani 1 1 d . . .
N3 N 0.8463(8) 0.1563(3) 0.3267(5) 0.061(2) Uani 1 1 d . . .
O1 O 0.2458(6) 0.0366(3) 0.2597(4) 0.0754(19) Uani 1 1 d . . .
O2 O 0.6940(6) -0.1533(2) 0.4736(4) 0.0732(19) Uani 1 1 d . . .
O3 O 0.8633(5) 0.2358(2) 0.5139(3) 0.0563(15) Uani 1 1 d . . .
O4 O 0.9223(5) 0.1213(2) 0.5703(3) 0.0499(14) Uani 1 1 d . . .
O5 O 0.6575(5) 0.1450(2) 0.6009(3) 0.0534(14) Uani 1 1 d . . .
O6 O 0.5978(5) 0.2254(2) 0.4774(3) 0.0547(14) Uani 1 1 d . . .
O7 O 0.8932(6) 0.1206(3) 0.3813(4) 0.0667(17) Uani 1 1 d . . .
O8 O 0.7634(6) 0.1944(3) 0.3474(4) 0.0664(17) Uani 1 1 d . . .
O9 O 0.8793(7) 0.1550(3) 0.2581(5) 0.084(2) Uani 1 1 d . . .
C1 C 0.4807(9) 0.1443(4) 0.3518(5) 0.057(2) Uani 1 1 d . . .
H1 H 0.4966 0.1859 0.3538 0.069 Uiso 1 1 calc R . .
C2 C 0.3744(8) 0.1244(4) 0.3055(6) 0.059(2) Uani 1 1 d . . .
H2 H 0.3214 0.1520 0.2766 0.071 Uiso 1 1 calc R . .
C3 C 0.3475(8) 0.0632(4) 0.3023(6) 0.060(2) Uani 1 1 d . . .
C4 C 0.4319(8) 0.0239(4) 0.3451(5) 0.054(2) Uani 1 1 d . . .
H4 H 0.4162 -0.0178 0.3434 0.065 Uiso 1 1 calc R . .
C5 C 0.5386(8) 0.0457(4) 0.3902(5) 0.049(2) Uani 1 1 d . . .
C6 C 0.6322(8) 0.0066(3) 0.4371(5) 0.045(2) Uani 1 1 d . . .
C7 C 0.6212(8) -0.0564(4) 0.4359(5) 0.057(2) Uani 1 1 d . . .
H7 H 0.5516 -0.0746 0.4072 0.069 Uiso 1 1 calc R . .
C8 C 0.7133(8) -0.0924(4) 0.4773(6) 0.058(2) Uani 1 1 d . . .
C9 C 0.8152(8) -0.0641(4) 0.5194(5) 0.056(2) Uani 1 1 d . . .
H9 H 0.8794 -0.0865 0.5476 0.067 Uiso 1 1 calc R . .
C10 C 0.8187(8) -0.0007(3) 0.5183(5) 0.055(2) Uani 1 1 d . . .
H10 H 0.8875 0.0183 0.5468 0.066 Uiso 1 1 calc R . .
C11 C 0.1557(9) 0.0757(5) 0.2166(7) 0.092(4) Uani 1 1 d . . .
H11A H 0.1143 0.1010 0.2537 0.138 Uiso 1 1 calc R . .
H11B H 0.0922 0.0515 0.1866 0.138 Uiso 1 1 calc R . .
H11C H 0.2001 0.1007 0.1807 0.138 Uiso 1 1 calc R . .
C12 C 0.7819(9) -0.1924(4) 0.5203(6) 0.078(3) Uani 1 1 d . . .
H12A H 0.7865 -0.1799 0.5753 0.116 Uiso 1 1 calc R . .
H12B H 0.8658 -0.1898 0.5004 0.116 Uiso 1 1 calc R . .
H12C H 0.7518 -0.2337 0.5161 0.116 Uiso 1 1 calc R . .
C13 C 0.9286(8) 0.2534(3) 0.5749(5) 0.048(2) Uani 1 1 d . . .
C14 C 0.9828(9) 0.2140(4) 0.6364(6) 0.064(3) Uani 1 1 d . . .
H14 H 1.0164 0.2307 0.6845 0.076 Uiso 1 1 calc R . .
C15 C 0.9866(8) 0.1498(3) 0.6258(5) 0.0448(19) Uani 1 1 d . . .
C16 C 0.9493(9) 0.3208(4) 0.5854(5) 0.055(2) Uani 1 1 d . . .
C17 C 1.0490(10) 0.3452(4) 0.6340(6) 0.078(3) Uani 1 1 d . . .
H17 H 1.1051 0.3196 0.6639 0.094 Uiso 1 1 calc R . .
C18 C 1.0664(13) 0.4086(5) 0.6389(7) 0.097(4) Uani 1 1 d . . .
H18 H 1.1342 0.4249 0.6714 0.117 Uiso 1 1 calc R . .
C19 C 0.9831(13) 0.4460(5) 0.5956(8) 0.095(4) Uani 1 1 d . . .
H19 H 0.9952 0.4879 0.5980 0.114 Uiso 1 1 calc R . .
C20 C 0.8814(11) 0.4224(5) 0.5484(8) 0.090(3) Uani 1 1 d . . .
H20 H 0.8230 0.4484 0.5210 0.108 Uiso 1 1 calc R . .
C21 C 0.8656(10) 0.3593(4) 0.5414(6) 0.070(3) Uani 1 1 d . . .
H21 H 0.7992 0.3433 0.5075 0.084 Uiso 1 1 calc R . .
C22 C 1.0785(8) 0.1140(4) 0.6801(5) 0.050(2) Uani 1 1 d . . .
C23 C 1.1837(10) 0.1401(4) 0.7232(7) 0.079(3) Uani 1 1 d . . .
H23 H 1.1954 0.1820 0.7202 0.094 Uiso 1 1 calc R . .
C24 C 1.2706(10) 0.1064(5) 0.7700(7) 0.095(4) Uani 1 1 d . . .
H24 H 1.3415 0.1250 0.7969 0.114 Uiso 1 1 calc R . .
C25 C 1.2513(11) 0.0437(5) 0.7766(7) 0.090(4) Uani 1 1 d . . .
H25 H 1.3096 0.0202 0.8082 0.109 Uiso 1 1 calc R . .
C26 C 1.1460(11) 0.0166(5) 0.7365(6) 0.087(3) Uani 1 1 d . . .
H26 H 1.1327 -0.0251 0.7414 0.104 Uiso 1 1 calc R . .
C27 C 1.0603(9) 0.0513(4) 0.6890(5) 0.066(3) Uani 1 1 d . . .
H27 H 0.9892 0.0327 0.6623 0.079 Uiso 1 1 calc R . .
C28 C 0.6141(7) 0.1877(4) 0.6461(5) 0.047(2) Uani 1 1 d . . .
C29 C 0.5724(8) 0.2438(3) 0.6163(5) 0.053(2) Uani 1 1 d . . .
H29 H 0.5490 0.2732 0.6526 0.064 Uiso 1 1 calc R . .
C30 C 0.5633(8) 0.2591(4) 0.5336(5) 0.052(2) Uani 1 1 d . . .
C31 C 0.6109(8) 0.1726(4) 0.7329(5) 0.050(2) Uani 1 1 d . . .
C32 C 0.5467(9) 0.2082(4) 0.7843(6) 0.065(3) Uani 1 1 d . . .
H32 H 0.5048 0.2432 0.7651 0.078 Uiso 1 1 calc R . .
C33 C 0.5436(10) 0.1924(5) 0.8647(7) 0.082(3) Uani 1 1 d . . .
H33 H 0.5010 0.2172 0.8990 0.098 Uiso 1 1 calc R . .
C34 C 0.6039(10) 0.1397(5) 0.8934(7) 0.078(3) Uani 1 1 d . . .
H34 H 0.6011 0.1288 0.9469 0.093 Uiso 1 1 calc R . .
C35 C 0.6681(9) 0.1037(5) 0.8420(6) 0.073(3) Uani 1 1 d . . .
H35 H 0.7096 0.0685 0.8610 0.088 Uiso 1 1 calc R . .
C36 C 0.6709(8) 0.1197(4) 0.7622(5) 0.057(2) Uani 1 1 d . . .
H36 H 0.7133 0.0948 0.7278 0.068 Uiso 1 1 calc R . .
C37 C 0.5065(8) 0.3215(4) 0.5084(5) 0.053(2) Uani 1 1 d . . .
C38 C 0.4332(9) 0.3558(4) 0.5583(6) 0.060(2) Uani 1 1 d . . .
H38 H 0.4113 0.3402 0.6070 0.072 Uiso 1 1 calc R . .
C39 C 0.3937(11) 0.4137(4) 0.5340(7) 0.083(3) Uani 1 1 d . . .
H39 H 0.3450 0.4374 0.5664 0.100 Uiso 1 1 calc R . .
C40 C 0.4265(10) 0.4353(5) 0.4629(8) 0.080(3) Uani 1 1 d . . .
H40 H 0.4009 0.4746 0.4481 0.096 Uiso 1 1 calc R . .
C41 C 0.4945(10) 0.4029(5) 0.4120(7) 0.081(3) Uani 1 1 d . . .
H41 H 0.5138 0.4185 0.3627 0.097 Uiso 1 1 calc R . .
C42 C 0.5344(9) 0.3450(4) 0.4369(6) 0.067(3) Uani 1 1 d . . .
H42 H 0.5817 0.3216 0.4034 0.081 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O5 2.247(6) . ?
Er1 O3 2.278(5) . ?
Er1 O6 2.278(5) . ?
Er1 O4 2.327(5) . ?
Er1 O7 2.453(6) . ?
Er1 O8 2.495(6) . ?
Er1 N1 2.522(6) . ?
Er1 N2 2.532(6) . ?
N1 C1 1.342(9) . ?
N1 C5 1.381(10) . ?
N2 C10 1.333(9) . ?
N2 C6 1.354(9) . ?
N3 O9 1.223(10) . ?
N3 O8 1.270(9) . ?
N3 O7 1.275(9) . ?
O1 C3 1.362(10) . ?
O1 C11 1.427(10) . ?
O2 C8 1.354(9) . ?
O2 C12 1.441(10) . ?
O3 C13 1.245(9) . ?
O4 C15 1.269(9) . ?
O5 C28 1.309(9) . ?
O6 C30 1.271(10) . ?
C1 C2 1.374(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(11) . ?
C4 C5 1.381(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.480(10) . ?
C6 C7 1.390(10) . ?
C7 C8 1.387(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(11) . ?
C9 C10 1.392(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.429(12) . ?
C13 C16 1.503(11) . ?
C14 C15 1.422(10) . ?
C14 H14 0.9300 . ?
C15 C22 1.494(11) . ?
C16 C17 1.379(12) . ?
C16 C21 1.386(12) . ?
C17 C18 1.406(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.389(12) . ?
C22 C27 1.400(11) . ?
C23 C24 1.368(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.400(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(12) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.387(10) . ?
C28 C31 1.495(11) . ?
C29 C30 1.422(11) . ?
C29 H29 0.9300 . ?
C30 C37 1.537(11) . ?
C31 C32 1.372(12) . ?
C31 C36 1.391(11) . ?
C32 C33 1.393(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.355(13) . ?
C37 C38 1.395(12) . ?
C38 C39 1.389(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.350(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.352(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(12) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er1 O3 95.2(2) . . ?
O5 Er1 O6 75.0(2) . . ?
O3 Er1 O6 75.7(2) . . ?
O5 Er1 O4 78.4(2) . . ?
O3 Er1 O4 73.03(18) . . ?
O6 Er1 O4 136.38(19) . . ?
O5 Er1 O7 156.8(2) . . ?
O3 Er1 O7 91.7(2) . . ?
O6 Er1 O7 128.2(2) . . ?
O4 Er1 O7 82.6(2) . . ?
O5 Er1 O8 151.4(2) . . ?
O3 Er1 O8 79.0(2) . . ?
O6 Er1 O8 76.4(2) . . ?
O4 Er1 O8 125.1(2) . . ?
O7 Er1 O8 51.8(2) . . ?
O5 Er1 N1 98.6(2) . . ?
O3 Er1 N1 143.6(2) . . ?
O6 Er1 N1 75.7(2) . . ?
O4 Er1 N1 142.8(2) . . ?
O7 Er1 N1 88.6(2) . . ?
O8 Er1 N1 72.8(2) . . ?
O5 Er1 N2 86.7(2) . . ?
O3 Er1 N2 150.2(2) . . ?
O6 Er1 N2 132.9(2) . . ?
O4 Er1 N2 78.33(19) . . ?
O7 Er1 N2 76.5(2) . . ?
O8 Er1 N2 112.2(2) . . ?
N1 Er1 N2 64.5(2) . . ?
C1 N1 C5 117.3(7) . . ?
C1 N1 Er1 121.3(5) . . ?
C5 N1 Er1 121.3(5) . . ?
C10 N2 C6 116.9(6) . . ?
C10 N2 Er1 121.9(5) . . ?
C6 N2 Er1 121.2(5) . . ?
O9 N3 O8 121.2(8) . . ?
O9 N3 O7 122.6(8) . . ?
O8 N3 O7 116.2(8) . . ?
C3 O1 C11 117.5(7) . . ?
C8 O2 C12 118.6(7) . . ?
C13 O3 Er1 133.5(5) . . ?
C15 O4 Er1 132.0(5) . . ?
C28 O5 Er1 131.2(5) . . ?
C30 O6 Er1 128.7(5) . . ?
N3 O7 Er1 96.6(5) . . ?
N3 O8 Er1 94.8(5) . . ?
N1 C1 C2 124.2(8) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 119.1(8) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
O1 C3 C2 126.0(8) . . ?
O1 C3 C4 116.1(8) . . ?
C2 C3 C4 117.9(8) . . ?
C5 C4 C3 121.1(8) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N1 C5 C4 120.4(7) . . ?
N1 C5 C6 115.7(7) . . ?
C4 C5 C6 124.0(7) . . ?
N2 C6 C7 121.5(7) . . ?
N2 C6 C5 117.1(6) . . ?
C7 C6 C5 121.4(7) . . ?
C8 C7 C6 120.5(8) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O2 C8 C9 125.2(8) . . ?
O2 C8 C7 116.5(7) . . ?
C9 C8 C7 118.3(7) . . ?
C8 C9 C10 117.7(7) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 125.1(8) . . ?
N2 C10 H10 117.5 . . ?
C9 C10 H10 117.5 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C14 124.3(7) . . ?
O3 C13 C16 117.8(8) . . ?
C14 C13 C16 117.8(8) . . ?
C15 C14 C13 121.6(8) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O4 C15 C14 124.3(8) . . ?
O4 C15 C22 117.6(7) . . ?
C14 C15 C22 118.0(7) . . ?
C17 C16 C21 119.4(8) . . ?
C17 C16 C13 123.2(8) . . ?
C21 C16 C13 117.4(8) . . ?
C16 C17 C18 120.5(10) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.5(11) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.8(10) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.0(10) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 119.7(10) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C27 117.3(8) . . ?
C23 C22 C15 122.9(7) . . ?
C27 C22 C15 119.8(7) . . ?
C24 C23 C22 122.5(9) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 119.0(9) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.1(9) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.9(10) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 121.2(9) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O5 C28 C29 122.8(8) . . ?
O5 C28 C31 115.9(7) . . ?
C29 C28 C31 121.2(7) . . ?
C28 C29 C30 123.8(7) . . ?
C28 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
O6 C30 C29 125.6(7) . . ?
O6 C30 C37 116.2(8) . . ?
C29 C30 C37 118.3(8) . . ?
C32 C31 C36 118.8(8) . . ?
C32 C31 C28 122.0(8) . . ?
C36 C31 C28 119.1(8) . . ?
C31 C32 C33 120.8(9) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.0(10) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.4(10) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.2(9) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.8(9) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C42 C37 C38 119.1(8) . . ?
C42 C37 C30 118.5(8) . . ?
C38 C37 C30 122.3(9) . . ?
C39 C38 C37 118.9(10) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C38 119.5(10) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 123.4(10) . . ?
C39 C40 H40 118.3 . . ?
C41 C40 H40 118.3 . . ?
C40 C41 C42 116.8(11) . . ?
C40 C41 H41 121.6 . . ?
C42 C41 H41 121.6 . . ?
C37 C42 C41 122.3(10) . . ?
C37 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Er1 N1 C1 98.2(7) . . . . ?
O3 Er1 N1 C1 -12.9(8) . . . . ?
O6 Er1 N1 C1 26.2(6) . . . . ?
O4 Er1 N1 C1 -179.7(6) . . . . ?
O7 Er1 N1 C1 -103.9(7) . . . . ?
O8 Er1 N1 C1 -53.7(6) . . . . ?
N2 Er1 N1 C1 -179.6(7) . . . . ?
O5 Er1 N1 C5 -78.4(6) . . . . ?
O3 Er1 N1 C5 170.4(5) . . . . ?
O6 Er1 N1 C5 -150.4(6) . . . . ?
O4 Er1 N1 C5 3.7(8) . . . . ?
O7 Er1 N1 C5 79.5(6) . . . . ?
O8 Er1 N1 C5 129.6(6) . . . . ?
N2 Er1 N1 C5 3.8(6) . . . . ?
O5 Er1 N2 C10 -82.7(6) . . . . ?
O3 Er1 N2 C10 12.2(9) . . . . ?
O6 Er1 N2 C10 -148.7(6) . . . . ?
O4 Er1 N2 C10 -3.9(6) . . . . ?
O7 Er1 N2 C10 81.2(6) . . . . ?
O8 Er1 N2 C10 119.5(6) . . . . ?
N1 Er1 N2 C10 176.2(7) . . . . ?
O5 Er1 N2 C6 97.7(6) . . . . ?
O3 Er1 N2 C6 -167.5(5) . . . . ?
O6 Er1 N2 C6 31.6(7) . . . . ?
O4 Er1 N2 C6 176.4(6) . . . . ?
O7 Er1 N2 C6 -98.5(6) . . . . ?
O8 Er1 N2 C6 -60.2(6) . . . . ?
N1 Er1 N2 C6 -3.5(5) . . . . ?
O5 Er1 O3 C13 43.1(7) . . . . ?
O6 Er1 O3 C13 116.1(8) . . . . ?
O4 Er1 O3 C13 -33.1(7) . . . . ?
O7 Er1 O3 C13 -114.8(7) . . . . ?
O8 Er1 O3 C13 -165.3(8) . . . . ?
N1 Er1 O3 C13 155.2(7) . . . . ?
N2 Er1 O3 C13 -49.5(9) . . . . ?
O5 Er1 O4 C15 -69.9(7) . . . . ?
O3 Er1 O4 C15 29.3(7) . . . . ?
O6 Er1 O4 C15 -16.7(8) . . . . ?
O7 Er1 O4 C15 123.4(7) . . . . ?
O8 Er1 O4 C15 92.0(7) . . . . ?
N1 Er1 O4 C15 -158.9(6) . . . . ?
N2 Er1 O4 C15 -159.0(7) . . . . ?
O3 Er1 O5 C28 38.5(7) . . . . ?
O6 Er1 O5 C28 -35.2(6) . . . . ?
O4 Er1 O5 C28 109.9(7) . . . . ?
O7 Er1 O5 C28 145.4(6) . . . . ?
O8 Er1 O5 C28 -38.0(9) . . . . ?
N1 Er1 O5 C28 -107.7(7) . . . . ?
N2 Er1 O5 C28 -171.3(7) . . . . ?
O5 Er1 O6 C30 34.7(7) . . . . ?
O3 Er1 O6 C30 -64.8(7) . . . . ?
O4 Er1 O6 C30 -19.6(8) . . . . ?
O7 Er1 O6 C30 -145.6(6) . . . . ?
O8 Er1 O6 C30 -146.7(7) . . . . ?
N1 Er1 O6 C30 137.9(7) . . . . ?
N2 Er1 O6 C30 105.5(7) . . . . ?
O9 N3 O7 Er1 -172.7(7) . . . . ?
O8 N3 O7 Er1 8.1(7) . . . . ?
O5 Er1 O7 N3 173.2(5) . . . . ?
O3 Er1 O7 N3 -79.2(5) . . . . ?
O6 Er1 O7 N3 -6.1(6) . . . . ?
O4 Er1 O7 N3 -151.8(5) . . . . ?
O8 Er1 O7 N3 -4.7(4) . . . . ?
N1 Er1 O7 N3 64.4(5) . . . . ?
N2 Er1 O7 N3 128.5(5) . . . . ?
O9 N3 O8 Er1 172.9(7) . . . . ?
O7 N3 O8 Er1 -7.9(7) . . . . ?
O5 Er1 O8 N3 -173.6(4) . . . . ?
O3 Er1 O8 N3 105.8(5) . . . . ?
O6 Er1 O8 N3 -176.4(5) . . . . ?
O4 Er1 O8 N3 45.8(5) . . . . ?
O7 Er1 O8 N3 4.7(4) . . . . ?
N1 Er1 O8 N3 -97.5(5) . . . . ?
N2 Er1 O8 N3 -45.3(5) . . . . ?
C5 N1 C1 C2 0.3(13) . . . . ?
Er1 N1 C1 C2 -176.5(7) . . . . ?
N1 C1 C2 C3 1.0(14) . . . . ?
C11 O1 C3 C2 -2.5(14) . . . . ?
C11 O1 C3 C4 178.6(8) . . . . ?
C1 C2 C3 O1 179.6(9) . . . . ?
C1 C2 C3 C4 -1.5(13) . . . . ?
O1 C3 C4 C5 179.8(8) . . . . ?
C2 C3 C4 C5 0.8(13) . . . . ?
C1 N1 C5 C4 -1.1(12) . . . . ?
Er1 N1 C5 C4 175.7(6) . . . . ?
C1 N1 C5 C6 179.4(7) . . . . ?
Er1 N1 C5 C6 -3.8(9) . . . . ?
C3 C4 C5 N1 0.6(13) . . . . ?
C3 C4 C5 C6 -180.0(8) . . . . ?
C10 N2 C6 C7 1.5(11) . . . . ?
Er1 N2 C6 C7 -178.8(6) . . . . ?
C10 N2 C6 C5 -176.7(7) . . . . ?
Er1 N2 C6 C5 3.0(9) . . . . ?
N1 C5 C6 N2 0.5(11) . . . . ?
C4 C5 C6 N2 -179.0(8) . . . . ?
N1 C5 C6 C7 -177.7(8) . . . . ?
C4 C5 C6 C7 2.9(13) . . . . ?
N2 C6 C7 C8 -1.1(13) . . . . ?
C5 C6 C7 C8 176.9(8) . . . . ?
C12 O2 C8 C9 3.5(14) . . . . ?
C12 O2 C8 C7 -175.5(8) . . . . ?
C6 C7 C8 O2 179.2(8) . . . . ?
C6 C7 C8 C9 0.1(13) . . . . ?
O2 C8 C9 C10 -178.5(9) . . . . ?
C7 C8 C9 C10 0.5(13) . . . . ?
C6 N2 C10 C9 -0.9(13) . . . . ?
Er1 N2 C10 C9 179.4(7) . . . . ?
C8 C9 C10 N2 -0.1(14) . . . . ?
Er1 O3 C13 C14 21.6(13) . . . . ?
Er1 O3 C13 C16 -157.0(5) . . . . ?
O3 C13 C14 C15 11.9(14) . . . . ?
C16 C13 C14 C15 -169.4(8) . . . . ?
Er1 O4 C15 C14 -15.0(12) . . . . ?
Er1 O4 C15 C22 169.1(5) . . . . ?
C13 C14 C15 O4 -14.5(14) . . . . ?
C13 C14 C15 C22 161.3(8) . . . . ?
O3 C13 C16 C17 -158.9(9) . . . . ?
C14 C13 C16 C17 22.4(13) . . . . ?
O3 C13 C16 C21 19.0(12) . . . . ?
C14 C13 C16 C21 -159.7(9) . . . . ?
C21 C16 C17 C18 -0.4(16) . . . . ?
C13 C16 C17 C18 177.4(10) . . . . ?
C16 C17 C18 C19 0.6(18) . . . . ?
C17 C18 C19 C20 1.0(19) . . . . ?
C18 C19 C20 C21 -2.9(18) . . . . ?
C17 C16 C21 C20 -1.4(15) . . . . ?
C13 C16 C21 C20 -179.4(9) . . . . ?
C19 C20 C21 C16 3.1(17) . . . . ?
O4 C15 C22 C23 156.9(9) . . . . ?
C14 C15 C22 C23 -19.3(13) . . . . ?
O4 C15 C22 C27 -23.0(12) . . . . ?
C14 C15 C22 C27 160.8(9) . . . . ?
C27 C22 C23 C24 3.0(16) . . . . ?
C15 C22 C23 C24 -176.9(10) . . . . ?
C22 C23 C24 C25 -1.9(18) . . . . ?
C23 C24 C25 C26 0.0(19) . . . . ?
C24 C25 C26 C27 0.7(18) . . . . ?
C25 C26 C27 C22 0.4(16) . . . . ?
C23 C22 C27 C26 -2.2(14) . . . . ?
C15 C22 C27 C26 177.7(9) . . . . ?
Er1 O5 C28 C29 24.8(11) . . . . ?
Er1 O5 C28 C31 -155.6(5) . . . . ?
O5 C28 C29 C30 4.9(13) . . . . ?
C31 C28 C29 C30 -174.7(7) . . . . ?
Er1 O6 C30 C29 -25.5(12) . . . . ?
Er1 O6 C30 C37 154.9(5) . . . . ?
C28 C29 C30 O6 -3.9(13) . . . . ?
C28 C29 C30 C37 175.8(7) . . . . ?
O5 C28 C31 C32 -167.9(8) . . . . ?
C29 C28 C31 C32 11.8(12) . . . . ?
O5 C28 C31 C36 9.8(11) . . . . ?
C29 C28 C31 C36 -170.6(8) . . . . ?
C36 C31 C32 C33 1.3(14) . . . . ?
C28 C31 C32 C33 178.9(8) . . . . ?
C31 C32 C33 C34 -1.1(15) . . . . ?
C32 C33 C34 C35 0.8(16) . . . . ?
C33 C34 C35 C36 -0.7(16) . . . . ?
C34 C35 C36 C31 0.9(14) . . . . ?
C32 C31 C36 C35 -1.2(13) . . . . ?
C28 C31 C36 C35 -178.9(8) . . . . ?
O6 C30 C37 C42 -21.4(11) . . . . ?
C29 C30 C37 C42 158.9(8) . . . . ?
O6 C30 C37 C38 162.0(8) . . . . ?
C29 C30 C37 C38 -17.7(12) . . . . ?
C42 C37 C38 C39 -1.5(13) . . . . ?
C30 C37 C38 C39 175.0(8) . . . . ?
C37 C38 C39 C40 0.2(15) . . . . ?
C38 C39 C40 C41 1.5(17) . . . . ?
C39 C40 C41 C42 -1.7(16) . . . . ?
C38 C37 C42 C41 1.3(14) . . . . ?
C30 C37 C42 C41 -175.4(8) . . . . ?
C40 C41 C42 C37 0.3(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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 2012617'
loop_
_audit_author_name
_audit_author_address
'Shan-Shan Liu'
;Beijing Institute of Petrochemical Technology
China
;
_audit_update_record             
;
2020-06-28 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 Dy N3 O9'
_chemical_formula_weight         887.22
_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'
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'
Dy Dy -9.8046 9.8477 '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 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.23070(10)
_cell_length_b                   21.9678(2)
_cell_length_c                   16.5575(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.8020(10)
_cell_angle_gamma                90
_cell_volume                     3713.04(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12044
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      72.8790
_cell_measurement_theta_min      3.3400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22299
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5997
_reflns_number_total             6540
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.056
_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)+(0.0707P)²+3.3547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.25298(2) 0.64799(2) 0.51681(2) 0.01841(10) Uani 1 1 d . . . . .
O7 O 0.1054(3) 0.61943(13) 0.62273(17) 0.0304(6) Uani 1 1 d . . . . .
O8 O 0.2358(3) 0.69396(12) 0.65386(17) 0.0301(6) Uani 1 1 d . . . . .
O9 O 0.1242(4) 0.65299(14) 0.74693(19) 0.0421(8) Uani 1 1 d . . . . .
O1 O 0.7571(3) 0.53271(14) 0.7417(2) 0.0382(7) Uani 1 1 d . . . . .
O2 O 0.3060(3) 0.34529(12) 0.5244(2) 0.0346(7) Uani 1 1 d . . . . .
O4 O 0.0748(2) 0.62037(12) 0.42863(16) 0.0232(5) Uani 1 1 d . . . . .
O3 O 0.1375(3) 0.73454(12) 0.48411(16) 0.0263(6) Uani 1 1 d . . . . .
O5 O 0.3467(3) 0.64460(11) 0.39702(17) 0.0247(6) Uani 1 1 d . . . . .
O6 O 0.4076(2) 0.72345(12) 0.52247(15) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.1536(3) 0.65582(14) 0.6764(2) 0.0233(7) Uani 1 1 d . . . . .
N1 N 0.4388(3) 0.60398(14) 0.60726(19) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.2693(3) 0.53303(15) 0.52093(18) 0.0215(6) Uani 1 1 d . . . . .
C1 C 0.5204(4) 0.64082(18) 0.6506(3) 0.0268(8) Uani 1 1 d . . . . .
H1 H 0.5029 0.6824 0.6491 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6291(4) 0.62109(19) 0.6974(2) 0.0277(8) Uani 1 1 d . . . . .
H2 H 0.6837 0.6485 0.7259 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6542(3) 0.55909(18) 0.7003(2) 0.0255(8) Uani 1 1 d . . . . .
C4 C 0.5693(4) 0.51992(17) 0.6563(2) 0.0259(8) Uani 1 1 d . . . . .
H4 H 0.5842 0.4782 0.6575 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4628(3) 0.54345(16) 0.6109(2) 0.0186(7) Uani 1 1 d . . . . .
C6 C 0.3688(3) 0.50383(16) 0.5637(2) 0.0190(7) Uani 1 1 d . . . . .
C7 C 0.3801(3) 0.44102(17) 0.5645(2) 0.0232(8) Uani 1 1 d . . . . .
H7 H 0.4496 0.4225 0.5940 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2872(4) 0.40585(17) 0.5212(2) 0.0244(8) Uani 1 1 d . . . . .
C9 C 0.1827(4) 0.43472(17) 0.4784(2) 0.0255(8) Uani 1 1 d . . . . .
H9 H 0.1180 0.4126 0.4492 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1795(4) 0.49764(17) 0.4813(2) 0.0242(8) Uani 1 1 d . . . . .
H10 H 0.1093 0.5170 0.4534 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8503(4) 0.5716(2) 0.7843(3) 0.0435(11) Uani 1 1 d . . . . .
H11A H 0.8863 0.5994 0.7470 0.065 Uiso 1 1 calc R U . . .
H11B H 0.9195 0.5474 0.8098 0.065 Uiso 1 1 calc R U . . .
H11C H 0.8077 0.5941 0.8248 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2180(4) 0.30631(19) 0.4780(3) 0.0361(10) Uani 1 1 d . . . . .
H12A H 0.2166 0.3177 0.4219 0.054 Uiso 1 1 calc R U . . .
H12B H 0.1316 0.3102 0.4967 0.054 Uiso 1 1 calc R U . . .
H12C H 0.2468 0.2649 0.4841 0.054 Uiso 1 1 calc R U . . .
C13 C 0.0088(4) 0.64917(15) 0.3725(2) 0.0200(8) Uani 1 1 d . . . . .
C14 C -0.0831(4) 0.61279(17) 0.3184(2) 0.0245(8) Uani 1 1 d . . . . .
C15 C -0.0655(4) 0.55001(18) 0.3105(2) 0.0293(8) Uani 1 1 d . . . . .
H15 H 0.0073 0.5314 0.3365 0.035 Uiso 1 1 calc R U . . .
C16 C -0.1548(5) 0.51542(19) 0.2647(3) 0.0383(10) Uani 1 1 d . . . . .
H16 H -0.1419 0.4737 0.2599 0.046 Uiso 1 1 calc R U . . .
C17 C -0.2632(5) 0.5424(2) 0.2260(3) 0.0470(12) Uani 1 1 d . . . . .
H17 H -0.3237 0.5188 0.1956 0.056 Uiso 1 1 calc R U . . .
C18 C -0.2823(5) 0.6045(2) 0.2321(3) 0.0469(12) Uani 1 1 d . . . . .
H18 H -0.3546 0.6229 0.2051 0.056 Uiso 1 1 calc R U . . .
C19 C -0.1933(4) 0.6390(2) 0.2786(3) 0.0348(10) Uani 1 1 d . . . . .
H19 H -0.2072 0.6806 0.2834 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0152(4) 0.71236(17) 0.3622(2) 0.0257(8) Uani 1 1 d . . . . .
H20 H -0.0200 0.7289 0.3138 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0714(4) 0.75164(17) 0.4204(2) 0.0227(7) Uani 1 1 d . . . . .
C22 C 0.0501(4) 0.81884(17) 0.4123(2) 0.0240(8) Uani 1 1 d . . . . .
C23 C 0.1359(4) 0.85807(17) 0.4545(3) 0.0304(9) Uani 1 1 d . . . . .
H23 H 0.2061 0.8422 0.4864 0.036 Uiso 1 1 calc R U . . .
C24 C 0.1185(4) 0.92088(19) 0.4498(3) 0.0400(10) Uani 1 1 d . . . . .
H24 H 0.1773 0.9468 0.4779 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0141(5) 0.9445(2) 0.4034(3) 0.0457(12) Uani 1 1 d . . . . .
H25 H 0.0018 0.9864 0.4001 0.055 Uiso 1 1 calc R U . . .
C26 C -0.0725(5) 0.9057(2) 0.3616(3) 0.0465(12) Uani 1 1 d . . . . .
H26 H -0.1432 0.9217 0.3303 0.056 Uiso 1 1 calc R U . . .
C27 C -0.0554(5) 0.84326(18) 0.3657(3) 0.0333(9) Uani 1 1 d . . . . .
H27 H -0.1144 0.8176 0.3374 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3899(4) 0.67431(17) 0.2653(2) 0.0231(8) Uani 1 1 d . . . . .
C29 C 0.4553(4) 0.71130(18) 0.2118(2) 0.0296(8) Uani 1 1 d . . . . .
H29 H 0.4971 0.7465 0.2310 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4582(4) 0.6959(2) 0.1313(3) 0.0349(9) Uani 1 1 d . . . . .
H30 H 0.5009 0.7211 0.0964 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3979(5) 0.6432(2) 0.1022(3) 0.0352(10) Uani 1 1 d . . . . .
H31 H 0.3997 0.6328 0.0478 0.042 Uiso 1 1 calc R U . . .
C32 C 0.3347(4) 0.6058(2) 0.1549(3) 0.0347(9) Uani 1 1 d . . . . .
H32 H 0.2958 0.5698 0.1361 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3294(4) 0.62206(18) 0.2355(2) 0.0265(8) Uani 1 1 d . . . . .
H33 H 0.2845 0.5974 0.2700 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3871(4) 0.68779(16) 0.3533(2) 0.0224(7) Uani 1 1 d . . . . .
C35 C 0.4291(4) 0.74450(17) 0.3843(2) 0.0256(8) Uani 1 1 d . . . . .
H35 H 0.4499 0.7745 0.3477 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4417(3) 0.75857(16) 0.4670(2) 0.0221(7) Uani 1 1 d . . . . .
C37 C 0.4934(4) 0.81988(17) 0.4929(2) 0.0241(8) Uani 1 1 d . . . . .
C38 C 0.5674(4) 0.85614(17) 0.4439(3) 0.0307(9) Uani 1 1 d . . . . .
H38 H 0.5925 0.8412 0.3948 0.037 Uiso 1 1 calc R U . . .
C39 C 0.6033(5) 0.9143(2) 0.4684(3) 0.0390(10) Uani 1 1 d . . . . .
H39 H 0.6518 0.9384 0.4352 0.047 Uiso 1 1 calc R U . . .
C40 C 0.5681(5) 0.9368(2) 0.5414(3) 0.0398(10) Uani 1 1 d . . . . .
H40 H 0.5917 0.9761 0.5570 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4975(5) 0.9008(2) 0.5912(3) 0.0405(10) Uani 1 1 d . . . . .
H41 H 0.4743 0.9159 0.6408 0.049 Uiso 1 1 calc R U . . .
C42 C 0.4613(4) 0.8424(2) 0.5677(3) 0.0337(9) Uani 1 1 d . . . . .
H42 H 0.4153 0.8180 0.6020 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O7 2.470(3) . ?
Dy1 O8 2.501(3) . ?
Dy1 O4 2.339(3) . ?
Dy1 O3 2.284(3) . ?
Dy1 O5 2.261(3) . ?
Dy1 O6 2.289(3) . ?
Dy1 N3 2.898(3) . ?
Dy1 N1 2.532(3) . ?
Dy1 N2 2.532(3) . ?
O7 N3 1.270(4) . ?
O8 N3 1.261(4) . ?
O9 N3 1.227(5) . ?
O1 C3 1.349(5) . ?
O1 C11 1.431(5) . ?
O2 C8 1.345(5) . ?
O2 C12 1.429(5) . ?
O4 C13 1.279(5) . ?
O3 C21 1.272(5) . ?
O5 C34 1.278(4) . ?
O6 C36 1.266(4) . ?
N1 C1 1.337(5) . ?
N1 C5 1.353(5) . ?
N2 C6 1.362(5) . ?
N2 C10 1.342(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(6) . ?
C3 C4 1.394(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 C6 1.480(5) . ?
C6 C7 1.385(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(5) . ?
C8 C9 1.395(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.488(5) . ?
C13 C20 1.401(5) . ?
C14 C15 1.398(5) . ?
C14 C19 1.393(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.389(5) . ?
C21 C22 1.497(5) . ?
C22 C23 1.385(6) . ?
C22 C27 1.392(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.403(5) . ?
C28 C33 1.379(6) . ?
C28 C34 1.490(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.404(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.401(5) . ?
C36 C37 1.499(5) . ?
C37 C38 1.394(6) . ?
C37 C42 1.393(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(6) . ?
C42 H42 0.9300 . ?

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 O8 51.32(9) . . ?
O7 Dy1 N3 25.82(9) . . ?
O7 Dy1 N1 87.32(10) . . ?
O7 Dy1 N2 76.69(9) . . ?
O8 Dy1 N3 25.67(9) . . ?
O8 Dy1 N1 73.31(10) . . ?
O8 Dy1 N2 112.76(9) . . ?
O4 Dy1 O7 83.66(9) . . ?
O4 Dy1 O8 124.92(9) . . ?
O4 Dy1 N3 106.17(9) . . ?
O4 Dy1 N1 142.51(10) . . ?
O4 Dy1 N2 78.77(9) . . ?
O3 Dy1 O7 92.81(10) . . ?
O3 Dy1 O8 79.20(9) . . ?
O3 Dy1 O4 72.46(9) . . ?
O3 Dy1 O6 75.64(9) . . ?
O3 Dy1 N3 87.68(9) . . ?
O3 Dy1 N1 144.48(10) . . ?
O3 Dy1 N2 150.32(10) . . ?
O5 Dy1 O7 158.34(9) . . ?
O5 Dy1 O8 150.34(9) . . ?
O5 Dy1 O4 78.58(10) . . ?
O5 Dy1 O3 93.56(9) . . ?
O5 Dy1 O6 74.20(9) . . ?
O5 Dy1 N3 175.24(10) . . ?
O5 Dy1 N1 99.26(10) . . ?
O5 Dy1 N2 87.69(9) . . ?
O6 Dy1 O7 127.46(9) . . ?
O6 Dy1 O8 76.14(9) . . ?
O6 Dy1 O4 136.17(9) . . ?
O6 Dy1 N3 101.71(9) . . ?
O6 Dy1 N1 76.28(10) . . ?
O6 Dy1 N2 132.63(9) . . ?
N1 Dy1 N3 77.20(9) . . ?
N2 Dy1 N3 93.50(9) . . ?
N2 Dy1 N1 63.75(10) . . ?
N3 O7 Dy1 96.3(2) . . ?
N3 O8 Dy1 95.1(2) . . ?
C3 O1 C11 117.8(3) . . ?
C8 O2 C12 119.2(3) . . ?
C13 O4 Dy1 132.6(2) . . ?
C21 O3 Dy1 132.9(2) . . ?
C34 O5 Dy1 130.1(2) . . ?
C36 O6 Dy1 129.4(2) . . ?
O7 N3 Dy1 57.90(17) . . ?
O8 N3 Dy1 59.26(18) . . ?
O8 N3 O7 116.6(3) . . ?
O9 N3 Dy1 171.1(3) . . ?
O9 N3 O7 121.7(3) . . ?
O9 N3 O8 121.7(3) . . ?
C1 N1 Dy1 120.2(2) . . ?
C1 N1 C5 117.8(3) . . ?
C5 N1 Dy1 121.9(2) . . ?
C6 N2 Dy1 122.0(2) . . ?
C10 N2 Dy1 121.5(2) . . ?
C10 N2 C6 116.5(3) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.2(4) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 117.9(4) . . ?
C3 C2 H2 121.0 . . ?
O1 C3 C2 125.2(4) . . ?
O1 C3 C4 116.0(4) . . ?
C2 C3 C4 118.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 121.9(3) . . ?
N2 C6 C5 115.8(3) . . ?
N2 C6 C7 122.2(3) . . ?
C7 C6 C5 122.0(3) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
O2 C8 C7 116.0(4) . . ?
O2 C8 C9 125.0(4) . . ?
C7 C8 C9 119.0(4) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.1(4) . . ?
C10 C9 H9 121.4 . . ?
N2 C10 C9 125.4(4) . . ?
N2 C10 H10 117.3 . . ?
C9 C10 H10 117.3 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C14 117.0(3) . . ?
O4 C13 C20 123.5(3) . . ?
C20 C13 C14 119.5(3) . . ?
C15 C14 C13 120.4(3) . . ?
C19 C14 C13 121.5(4) . . ?
C19 C14 C15 117.9(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C13 C20 H20 118.2 . . ?
C21 C20 C13 123.5(3) . . ?
C21 C20 H20 118.2 . . ?
O3 C21 C20 124.4(3) . . ?
O3 C21 C22 115.6(3) . . ?
C20 C21 C22 120.0(3) . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 C27 118.8(4) . . ?
C27 C22 C21 122.2(4) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C34 122.9(4) . . ?
C33 C28 C29 118.5(4) . . ?
C33 C28 C34 118.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.8(4) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
O5 C34 C28 115.7(3) . . ?
O5 C34 C35 123.7(3) . . ?
C35 C34 C28 120.6(3) . . ?
C34 C35 H35 118.0 . . ?
C36 C35 C34 124.0(3) . . ?
C36 C35 H35 118.0 . . ?
O6 C36 C35 124.2(3) . . ?
O6 C36 C37 116.7(3) . . ?
C35 C36 C37 119.0(3) . . ?
C38 C37 C36 122.8(4) . . ?
C38 C37 C42 118.9(4) . . ?
C42 C37 C36 118.3(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.3(4) . . ?
C41 C42 H42 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O7 N3 O8 8.7(3) . . . . ?
Dy1 O7 N3 O9 -169.5(3) . . . . ?
Dy1 O8 N3 O7 -8.6(3) . . . . ?
Dy1 O8 N3 O9 169.6(3) . . . . ?
Dy1 O4 C13 C14 168.8(2) . . . . ?
Dy1 O4 C13 C20 -13.9(6) . . . . ?
Dy1 O3 C21 C20 23.7(6) . . . . ?
Dy1 O3 C21 C22 -159.3(2) . . . . ?
Dy1 O5 C34 C28 -154.6(2) . . . . ?
Dy1 O5 C34 C35 26.6(5) . . . . ?
Dy1 O6 C36 C35 -25.8(5) . . . . ?
Dy1 O6 C36 C37 151.6(2) . . . . ?
Dy1 N1 C1 C2 -175.7(3) . . . . ?
Dy1 N1 C5 C4 175.8(3) . . . . ?
Dy1 N1 C5 C6 -4.3(4) . . . . ?
Dy1 N2 C6 C5 3.0(4) . . . . ?
Dy1 N2 C6 C7 -178.3(3) . . . . ?
Dy1 N2 C10 C9 178.1(3) . . . . ?
O1 C3 C4 C5 -178.7(3) . . . . ?
O2 C8 C9 C10 -179.5(4) . . . . ?
O4 C13 C14 C15 -21.6(5) . . . . ?
O4 C13 C14 C19 154.0(4) . . . . ?
O4 C13 C20 C21 -13.8(6) . . . . ?
O3 C21 C22 C23 22.7(5) . . . . ?
O3 C21 C22 C27 -155.4(4) . . . . ?
O5 C34 C35 C36 5.3(6) . . . . ?
O6 C36 C37 C38 161.5(4) . . . . ?
O6 C36 C37 C42 -21.1(5) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
N1 C5 C6 N2 0.9(4) . . . . ?
N1 C5 C6 C7 -177.8(3) . . . . ?
N2 C6 C7 C8 -0.5(5) . . . . ?
C1 N1 C5 C4 -1.3(5) . . . . ?
C1 N1 C5 C6 178.6(3) . . . . ?
C1 C2 C3 O1 178.6(4) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 N1 0.6(5) . . . . ?
C3 C4 C5 C6 -179.3(3) . . . . ?
C4 C5 C6 N2 -179.2(3) . . . . ?
C4 C5 C6 C7 2.0(5) . . . . ?
C5 N1 C1 C2 1.4(6) . . . . ?
C5 C6 C7 C8 178.1(3) . . . . ?
C6 N2 C10 C9 -2.3(5) . . . . ?
C6 C7 C8 O2 179.3(3) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 N2 0.8(6) . . . . ?
C10 N2 C6 C5 -176.6(3) . . . . ?
C10 N2 C6 C7 2.1(5) . . . . ?
C11 O1 C3 C2 -1.7(6) . . . . ?
C11 O1 C3 C4 176.9(4) . . . . ?
C12 O2 C8 C7 -176.9(4) . . . . ?
C12 O2 C8 C9 3.4(6) . . . . ?
C13 C14 C15 C16 175.8(4) . . . . ?
C13 C14 C19 C18 -176.3(4) . . . . ?
C13 C20 C21 O3 9.5(6) . . . . ?
C13 C20 C21 C22 -167.3(4) . . . . ?
C14 C13 C20 C21 163.4(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C14 C19 C18 -0.6(7) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C16 C17 C18 C19 -1.2(9) . . . . ?
C17 C18 C19 C14 1.2(8) . . . . ?
C19 C14 C15 C16 0.0(6) . . . . ?
C20 C13 C14 C15 161.0(4) . . . . ?
C20 C13 C14 C19 -23.4(6) . . . . ?
C20 C21 C22 C23 -160.2(4) . . . . ?
C20 C21 C22 C27 21.7(6) . . . . ?
C21 C22 C23 C24 -178.9(4) . . . . ?
C21 C22 C27 C26 178.6(4) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C23 C22 C27 C26 0.5(7) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C24 C25 C26 C27 -0.1(8) . . . . ?
C25 C26 C27 C22 0.0(8) . . . . ?
C27 C22 C23 C24 -0.8(6) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C28 C34 C35 C36 -173.5(3) . . . . ?
C29 C28 C33 C32 1.0(6) . . . . ?
C29 C28 C34 O5 -166.8(4) . . . . ?
C29 C28 C34 C35 12.1(6) . . . . ?
C29 C30 C31 C32 -0.1(7) . . . . ?
C30 C31 C32 C33 1.5(7) . . . . ?
C31 C32 C33 C28 -2.0(6) . . . . ?
C33 C28 C29 C30 0.4(6) . . . . ?
C33 C28 C34 O5 10.9(5) . . . . ?
C33 C28 C34 C35 -170.2(4) . . . . ?
C34 C28 C29 C30 178.1(4) . . . . ?
C34 C28 C33 C32 -176.8(4) . . . . ?
C34 C35 C36 O6 -5.4(6) . . . . ?
C34 C35 C36 C37 177.3(3) . . . . ?
C35 C36 C37 C38 -20.9(5) . . . . ?
C35 C36 C37 C42 156.4(4) . . . . ?
C36 C37 C38 C39 174.8(4) . . . . ?
C36 C37 C42 C41 -174.6(4) . . . . ?
C37 C38 C39 C40 0.7(7) . . . . ?
C38 C37 C42 C41 2.8(6) . . . . ?
C38 C39 C40 C41 0.9(7) . . . . ?
C39 C40 C41 C42 -0.6(7) . . . . ?
C40 C41 C42 C37 -1.3(7) . . . . ?
C42 C37 C38 C39 -2.5(6) . . . . ?

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2012615'
loop_
_audit_author_name
_audit_author_address
'Shan-Shan Liu'
;Beijing Institute of Petrochemical Technology
China
;
_audit_update_record             
;
2020-06-28 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_audit_creation_date             2019-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H45 Dy N2 O6'
_chemical_formula_sum            'C57 H45 Dy N2 O6'
_chemical_formula_weight         1016.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3320(3)
_cell_length_b                   23.1470(5)
_cell_length_c                   16.8143(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.087(2)
_cell_angle_gamma                90
_cell_volume                     4725.43(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16235
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.2790
_cell_measurement_theta_min      2.2570
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction,     2015)                                                                                Empirical absorption correction using spherical               harmonics,                                                                         implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.364
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9485
_reflns_number_total             11875
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.601
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         11875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.091
_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)+(0.0479P)²+1.4701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_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:
 C44(H44), C32(H32), C2(H2), C20(H20), C52(H52), C46(H46), C41(H41), C43(H43),
 C30(H30), C54(H54), C55(H55), C29(H29), C47(H47), C12(H12), C39(H39), C17(H17),
  C24(H24), C45(H45), C26(H26), C28(H28), C42(H42), C27(H27), C5(H5), C21(H21),
 C15(H15), C11(H11), C49(H49), C14(H14), C13(H13), C23(H23), C22(H22), C8(H8),
 C35(H35), C9(H9), C7(H7), C38(H38), C36(H36), C37(H37), C6(H6)
2.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.21028(2) 0.18924(2) 0.08348(2) 0.02493(5) Uani 1 1 d . . . . .
O5 O 0.06925(17) 0.13653(10) 0.12191(13) 0.0346(5) Uani 1 1 d . . . . .
C18 C 0.0532(2) 0.30823(13) 0.04337(17) 0.0268(6) Uani 1 1 d . . . . .
C44 C 0.4231(3) -0.01397(15) 0.38205(19) 0.0361(7) Uani 1 1 d . . . . .
H44 H 0.4108 -0.0442 0.4177 0.043 Uiso 1 1 calc R . . . .
O1 O 0.33154(17) 0.14735(10) 0.01088(12) 0.0314(5) Uani 1 1 d . . . . .
C34 C -0.0538(3) 0.08057(15) 0.18290(19) 0.0329(7) Uani 1 1 d . . . . .
C16 C 0.2329(2) 0.32056(12) 0.00015(16) 0.0225(6) Uani 1 1 d . . . . .
O4 O 0.07260(17) 0.25931(10) 0.07612(12) 0.0345(5) Uani 1 1 d . . . . .
O6 O 0.28998(16) 0.11388(9) 0.16515(12) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.3276(3) 0.12477(15) -0.05834(19) 0.0324(7) Uani 1 1 d . . . . .
N1 N 0.3965(2) 0.22308(11) 0.16184(14) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.10616(17) 0.16319(11) -0.04144(12) 0.0347(5) Uani 1 1 d . . . . .
C19 C 0.3136(2) 0.36126(13) -0.02723(16) 0.0250(6) Uani 1 1 d . . . . .
C33 C 0.2609(2) 0.08278(13) 0.21991(18) 0.0301(7) Uani 1 1 d . . . . .
O3 O 0.26707(17) 0.27016(9) 0.01838(12) 0.0298(5) Uani 1 1 d . . . . .
C40 C 0.3522(2) 0.05435(13) 0.27751(17) 0.0284(6) Uani 1 1 d . . . . .
N2 N 0.2170(2) 0.22447(11) 0.22914(14) 0.0311(6) Uani 1 1 d . . . . .
C50 C 0.4147(3) 0.22847(13) 0.24310(17) 0.0283(6) Uani 1 1 d . . . . .
C25 C -0.0569(2) 0.33484(13) 0.04915(17) 0.0260(6) Uani 1 1 d . . . . .
C32 C 0.1507(3) 0.07414(14) 0.22778(19) 0.0341(7) Uani 1 1 d . . . . .
H32 H 0.1360 0.0505 0.2709 0.041 Uiso 1 1 calc R . . . .
C51 C 0.3126(3) 0.23393(13) 0.27914(17) 0.0313(7) Uani 1 1 d . . . . .
C3 C 0.1266(3) 0.13851(14) -0.10546(18) 0.0328(7) Uani 1 1 d . . . . .
C2 C 0.2319(3) 0.12029(17) -0.1161(2) 0.0432(9) Uani 1 1 d . . . . .
H2 H 0.2383 0.1036 -0.1667 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4330(3) 0.10027(15) -0.0777(2) 0.0365(8) Uani 1 1 d . . . . .
C20 C 0.4060(2) 0.33841(15) -0.05342(18) 0.0317(7) Uani 1 1 d . . . . .
H20 H 0.4165 0.2977 -0.0533 0.038 Uiso 1 1 calc R . . . .
C52 C 0.3164(3) 0.25038(15) 0.35945(19) 0.0405(8) Uani 1 1 d . . . . .
H52 H 0.3853 0.2552 0.3942 0.049 Uiso 1 1 calc R . . . .
C46 C 0.4851(3) 0.22367(14) 0.12562(17) 0.0316(7) Uani 1 1 d . . . . .
H46 H 0.4738 0.2211 0.0684 0.038 Uiso 1 1 calc R . . . .
C41 C 0.4603(3) 0.07281(15) 0.27893(19) 0.0347(7) Uani 1 1 d . . . . .
H41 H 0.4744 0.1023 0.2428 0.042 Uiso 1 1 calc R . . . .
C43 C 0.5285(3) 0.00522(16) 0.3818(2) 0.0404(8) Uani 1 1 d . . . . .
H43 H 0.5887 -0.0121 0.4167 0.048 Uiso 1 1 calc R . . . .
C31 C 0.0618(3) 0.09814(14) 0.17616(18) 0.0315(7) Uani 1 1 d . . . . .
C30 C -0.1152(2) 0.36907(14) -0.01160(18) 0.0306(7) Uani 1 1 d . . . . .
H30 H -0.0843 0.3778 -0.0581 0.037 Uiso 1 1 calc R . . . .
C54 C 0.1217(3) 0.25023(16) 0.3362(2) 0.0481(10) Uani 1 1 d . . . . .
H54 H 0.0535 0.2561 0.3539 0.058 Uiso 1 1 calc R . . . .
C55 C 0.1234(3) 0.23210(15) 0.2579(2) 0.0392(8) Uani 1 1 d . . . . .
H55 H 0.0553 0.2248 0.2232 0.047 Uiso 1 1 calc R . . . .
C29 C -0.2184(3) 0.39061(15) -0.0048(2) 0.0393(8) Uani 1 1 d . . . . .
H29 H -0.2585 0.4131 -0.0472 0.047 Uiso 1 1 calc R . . . .
C47 C 0.5915(3) 0.22777(14) 0.16686(18) 0.0342(7) Uani 1 1 d . . . . .
H47 H 0.6513 0.2292 0.1381 0.041 Uiso 1 1 calc R . . . .
C12 C -0.1627(3) 0.11408(18) -0.2155(3) 0.0570(11) Uani 1 1 d . . . . .
H12 H -0.2340 0.1086 -0.2025 0.068 Uiso 1 1 calc R . . . .
C39 C -0.0769(3) 0.03003(17) 0.2209(2) 0.0465(9) Uani 1 1 d . . . . .
H39 H -0.0189 0.0052 0.2449 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1260(2) 0.33988(13) 0.00500(17) 0.0270(6) Uani 1 1 d . . . . .
H17 H 0.1023 0.3760 -0.0188 0.032 Uiso 1 1 calc R . . . .
C24 C 0.3015(3) 0.42090(14) -0.02693(19) 0.0334(7) Uani 1 1 d . . . . .
H24 H 0.2392 0.4374 -0.0094 0.040 Uiso 1 1 calc R . . . .
C45 C 0.3350(3) 0.01031(14) 0.33092(19) 0.0327(7) Uani 1 1 d . . . . .
H45 H 0.2624 -0.0030 0.3320 0.039 Uiso 1 1 calc R . . . .
C26 C -0.1022(3) 0.32403(16) 0.1177(2) 0.0384(8) Uani 1 1 d . . . . .
H26 H -0.0631 0.3009 0.1599 0.046 Uiso 1 1 calc R . . . .
C28 C -0.2628(3) 0.37934(15) 0.0637(2) 0.0409(8) Uani 1 1 d . . . . .
H28 H -0.3334 0.3940 0.0685 0.049 Uiso 1 1 calc R . . . .
C42 C 0.5468(3) 0.04910(17) 0.3316(2) 0.0426(8) Uani 1 1 d . . . . .
H42 H 0.6194 0.0633 0.3330 0.051 Uiso 1 1 calc R . . . .
C53 C 0.2193(4) 0.25968(16) 0.3882(2) 0.0493(10) Uani 1 1 d . . . . .
C27 C -0.2037(3) 0.34659(17) 0.1251(2) 0.0429(9) Uani 1 1 d . . . . .
H27 H -0.2331 0.3395 0.1728 0.052 Uiso 1 1 calc R . . . .
C5 C 0.5115(3) 0.07885(18) -0.0164(2) 0.0459(9) Uani 1 1 d . . . . .
H5 H 0.5006 0.0823 0.0380 0.055 Uiso 1 1 calc R . . . .
C21 C 0.4827(3) 0.37410(16) -0.0796(2) 0.0386(8) Uani 1 1 d . . . . .
H21 H 0.5442 0.3579 -0.0985 0.046 Uiso 1 1 calc R . . . .
C15 C 0.0432(3) 0.12693(15) -0.25351(19) 0.0387(8) Uani 1 1 d . . . . .
H15 H 0.1144 0.1304 -0.2674 0.046 Uiso 1 1 calc R . . . .
C11 C -0.0722(3) 0.12120(16) -0.1539(2) 0.0422(8) Uani 1 1 d . . . . .
H11 H -0.0820 0.1214 -0.0992 0.051 Uiso 1 1 calc R . . . .
C48 C 0.6111(3) 0.22989(14) 0.25072(18) 0.0352(7) Uani 1 1 d . . . . .
C49 C 0.5192(3) 0.23049(14) 0.28821(18) 0.0356(7) Uani 1 1 d . . . . .
H49 H 0.5286 0.2323 0.3455 0.043 Uiso 1 1 calc R . . . .
C14 C -0.0466(3) 0.12096(16) -0.3133(2) 0.0464(9) Uani 1 1 d . . . . .
H14 H -0.0376 0.1209 -0.3682 0.056 Uiso 1 1 calc R . . . .
C10 C 0.0319(3) 0.12796(14) -0.17244(19) 0.0318(7) Uani 1 1 d . . . . .
C57 C 0.2205(4) 0.2813(2) 0.4739(2) 0.0769(15) Uani 1 1 d . . . . .
H57A H 0.1938 0.2507 0.5059 0.115 Uiso 1 1 calc GR . . . .
H57B H 0.1726 0.3152 0.4725 0.115 Uiso 1 1 calc GR . . . .
H57C H 0.2959 0.2919 0.4985 0.115 Uiso 1 1 calc GR . . . .
C13 C -0.1492(3) 0.11500(16) -0.2943(2) 0.0485(9) Uani 1 1 d . . . . .
H13 H -0.2115 0.1115 -0.3361 0.058 Uiso 1 1 calc R . . . .
C23 C 0.3789(3) 0.45663(16) -0.0518(2) 0.0439(8) Uani 1 1 d . . . . .
H23 H 0.3697 0.4974 -0.0509 0.053 Uiso 1 1 calc R . . . .
C22 C 0.4694(3) 0.43321(17) -0.0780(2) 0.0458(9) Uani 1 1 d . . . . .
H22 H 0.5226 0.4579 -0.0950 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5467(3) 0.0689(2) -0.1716(2) 0.0592(12) Uani 1 1 d . . . . .
H8 H 0.5595 0.0660 -0.2256 0.071 Uiso 1 1 calc R . . . .
C35 C -0.1393(3) 0.11606(17) 0.1497(3) 0.0521(10) Uani 1 1 d . . . . .
H35 H -0.1242 0.1512 0.1247 0.063 Uiso 1 1 calc R . . . .
C9 C 0.4527(3) 0.0955(2) -0.1569(2) 0.0522(11) Uani 1 1 d . . . . .
H9 H 0.4009 0.1106 -0.2005 0.063 Uiso 1 1 calc R . . . .
C56 C 0.7263(3) 0.2314(2) 0.2975(2) 0.0545(10) Uani 1 1 d . . . . .
H56A H 0.7570 0.1923 0.3016 0.082 Uiso 1 1 calc GR . . . .
H56B H 0.7255 0.2466 0.3517 0.082 Uiso 1 1 calc GR . . . .
H56C H 0.7719 0.2564 0.2696 0.082 Uiso 1 1 calc GR . . . .
C7 C 0.6221(3) 0.0467(2) -0.1103(3) 0.0600(12) Uani 1 1 d . . . . .
H7 H 0.6856 0.0274 -0.1217 0.072 Uiso 1 1 calc R . . . .
C38 C -0.1856(3) 0.0160(2) 0.2236(3) 0.0580(11) Uani 1 1 d . . . . .
H38 H -0.2016 -0.0182 0.2504 0.070 Uiso 1 1 calc R . . . .
C36 C -0.2468(3) 0.1010(2) 0.1526(3) 0.0660(13) Uani 1 1 d . . . . .
H36 H -0.3051 0.1259 0.1295 0.079 Uiso 1 1 calc R . . . .
C37 C -0.2701(3) 0.0509(2) 0.1882(3) 0.0579(11) Uani 1 1 d . . . . .
H37 H -0.3443 0.0401 0.1884 0.069 Uiso 1 1 calc R . . . .
C6 C 0.6059(3) 0.0524(2) -0.0324(3) 0.0578(11) Uani 1 1 d . . . . .
H6 H 0.6594 0.0382 0.0107 0.069 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.307(2) . ?
Dy1 O1 2.303(2) . ?
Dy1 O4 2.336(2) . ?
Dy1 O6 2.3284(19) . ?
Dy1 N1 2.562(3) . ?
Dy1 O2 2.341(2) . ?
Dy1 O3 2.338(2) . ?
Dy1 N2 2.569(2) . ?
O5 C31 1.288(4) . ?
C18 O4 1.264(3) . ?
C18 C25 1.509(4) . ?
C18 C17 1.401(4) . ?
C44 C43 1.374(5) . ?
C44 C45 1.382(4) . ?
O1 C1 1.269(4) . ?
C34 C31 1.506(4) . ?
C34 C39 1.387(5) . ?
C34 C35 1.375(5) . ?
C16 C19 1.500(4) . ?
C16 O3 1.260(3) . ?
C16 C17 1.407(4) . ?
O6 C33 1.269(3) . ?
C1 C2 1.396(5) . ?
C1 C4 1.505(4) . ?
N1 C50 1.351(3) . ?
N1 C46 1.341(4) . ?
O2 C3 1.282(4) . ?
C19 C20 1.396(4) . ?
C19 C24 1.389(4) . ?
C33 C40 1.502(4) . ?
C33 C32 1.403(4) . ?
C40 C41 1.396(4) . ?
C40 C45 1.399(4) . ?
N2 C51 1.341(4) . ?
N2 C55 1.339(4) . ?
C50 C51 1.495(4) . ?
C50 C49 1.377(4) . ?
C25 C30 1.390(4) . ?
C25 C26 1.390(4) . ?
C32 C31 1.389(4) . ?
C51 C52 1.396(4) . ?
C3 C2 1.406(4) . ?
C3 C10 1.494(4) . ?
C4 C5 1.377(5) . ?
C4 C9 1.399(4) . ?
C20 C21 1.384(4) . ?
C52 C53 1.385(5) . ?
C46 C47 1.376(4) . ?
C41 C42 1.376(5) . ?
C43 C42 1.365(5) . ?
C30 C29 1.390(4) . ?
C54 C55 1.385(4) . ?
C54 C53 1.375(6) . ?
C29 C28 1.384(5) . ?
C47 C48 1.389(4) . ?
C12 C11 1.393(5) . ?
C12 C13 1.364(6) . ?
C39 C38 1.387(5) . ?
C24 C23 1.382(4) . ?
C26 C27 1.382(4) . ?
C28 C27 1.382(5) . ?
C53 C57 1.523(5) . ?
C5 C6 1.383(5) . ?
C21 C22 1.379(5) . ?
C15 C14 1.366(5) . ?
C15 C10 1.395(4) . ?
C11 C10 1.382(4) . ?
C48 C49 1.390(5) . ?
C48 C56 1.499(5) . ?
C14 C13 1.366(5) . ?
C23 C22 1.381(5) . ?
C8 C9 1.373(5) . ?
C8 C7 1.361(6) . ?
C35 C36 1.379(5) . ?
C7 C6 1.366(5) . ?
C38 C37 1.368(6) . ?
C36 C37 1.360(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Dy1 O4 78.78(8) . . ?
O5 Dy1 O6 72.53(7) . . ?
O5 Dy1 N1 132.02(7) . . ?
O5 Dy1 O2 78.07(7) . . ?
O5 Dy1 O3 148.98(7) . . ?
O5 Dy1 N2 78.51(8) . . ?
O1 Dy1 O5 121.13(8) . . ?
O1 Dy1 O4 142.90(7) . . ?
O1 Dy1 O6 75.59(7) . . ?
O1 Dy1 N1 78.14(7) . . ?
O1 Dy1 O2 73.80(7) . . ?
O1 Dy1 O3 79.26(7) . . ?
O1 Dy1 N2 136.34(8) . . ?
O4 Dy1 N1 113.13(8) . . ?
O4 Dy1 O2 81.48(8) . . ?
O4 Dy1 O3 72.15(7) . . ?
O4 Dy1 N2 74.44(8) . . ?
O6 Dy1 O4 141.20(7) . . ?
O6 Dy1 N1 71.22(7) . . ?
O6 Dy1 O2 116.41(8) . . ?
O6 Dy1 O3 138.27(7) . . ?
O6 Dy1 N2 74.68(7) . . ?
N1 Dy1 N2 62.38(8) . . ?
O2 Dy1 N1 147.31(7) . . ?
O2 Dy1 N2 149.12(8) . . ?
O3 Dy1 N1 71.38(7) . . ?
O3 Dy1 O2 87.04(8) . . ?
O3 Dy1 N2 103.28(8) . . ?
C31 O5 Dy1 135.5(2) . . ?
O4 C18 C25 116.2(3) . . ?
O4 C18 C17 125.5(3) . . ?
C17 C18 C25 118.2(3) . . ?
C43 C44 C45 120.5(3) . . ?
C1 O1 Dy1 137.4(2) . . ?
C39 C34 C31 122.4(3) . . ?
C35 C34 C31 118.5(3) . . ?
C35 C34 C39 119.1(3) . . ?
O3 C16 C19 116.4(2) . . ?
O3 C16 C17 123.8(3) . . ?
C17 C16 C19 119.8(3) . . ?
C18 O4 Dy1 136.55(18) . . ?
C33 O6 Dy1 135.19(19) . . ?
O1 C1 C2 124.1(3) . . ?
O1 C1 C4 117.3(3) . . ?
C2 C1 C4 118.6(3) . . ?
C50 N1 Dy1 121.54(19) . . ?
C46 N1 Dy1 119.87(19) . . ?
C46 N1 C50 117.0(3) . . ?
C3 O2 Dy1 135.3(2) . . ?
C20 C19 C16 118.8(3) . . ?
C24 C19 C16 123.1(3) . . ?
C24 C19 C20 118.2(3) . . ?
O6 C33 C40 116.2(3) . . ?
O6 C33 C32 123.4(3) . . ?
C32 C33 C40 120.4(3) . . ?
C16 O3 Dy1 137.81(18) . . ?
C41 C40 C33 118.8(3) . . ?
C41 C40 C45 117.6(3) . . ?
C45 C40 C33 123.5(3) . . ?
C51 N2 Dy1 121.83(18) . . ?
C55 N2 Dy1 120.0(2) . . ?
C55 N2 C51 118.1(3) . . ?
N1 C50 C51 114.6(3) . . ?
N1 C50 C49 122.2(3) . . ?
C49 C50 C51 123.2(3) . . ?
C30 C25 C18 122.8(3) . . ?
C26 C25 C18 118.5(3) . . ?
C26 C25 C30 118.7(3) . . ?
C31 C32 C33 123.8(3) . . ?
N2 C51 C50 116.3(2) . . ?
N2 C51 C52 121.9(3) . . ?
C52 C51 C50 121.8(3) . . ?
O2 C3 C2 124.2(3) . . ?
O2 C3 C10 117.6(3) . . ?
C2 C3 C10 118.2(3) . . ?
C1 C2 C3 125.2(3) . . ?
C5 C4 C1 119.6(3) . . ?
C5 C4 C9 117.9(3) . . ?
C9 C4 C1 122.4(3) . . ?
C21 C20 C19 121.0(3) . . ?
C53 C52 C51 119.7(4) . . ?
N1 C46 C47 123.6(3) . . ?
C42 C41 C40 121.3(3) . . ?
C42 C43 C44 120.1(3) . . ?
O5 C31 C34 115.2(3) . . ?
O5 C31 C32 124.9(3) . . ?
C32 C31 C34 119.9(3) . . ?
C25 C30 C29 120.5(3) . . ?
C53 C54 C55 119.7(3) . . ?
N2 C55 C54 122.7(4) . . ?
C28 C29 C30 120.2(3) . . ?
C46 C47 C48 119.7(3) . . ?
C13 C12 C11 120.1(3) . . ?
C34 C39 C38 119.3(4) . . ?
C18 C17 C16 122.9(3) . . ?
C23 C24 C19 120.9(3) . . ?
C44 C45 C40 120.3(3) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C28 C29 119.4(3) . . ?
C43 C42 C41 120.1(3) . . ?
C52 C53 C57 121.0(4) . . ?
C54 C53 C52 117.9(3) . . ?
C54 C53 C57 121.1(4) . . ?
C28 C27 C26 120.5(3) . . ?
C4 C5 C6 121.3(3) . . ?
C22 C21 C20 119.8(3) . . ?
C14 C15 C10 120.9(3) . . ?
C10 C11 C12 120.1(3) . . ?
C47 C48 C49 116.8(3) . . ?
C47 C48 C56 120.9(3) . . ?
C49 C48 C56 122.4(3) . . ?
C50 C49 C48 120.6(3) . . ?
C13 C14 C15 120.3(3) . . ?
C15 C10 C3 122.7(3) . . ?
C11 C10 C3 118.9(3) . . ?
C11 C10 C15 118.3(3) . . ?
C12 C13 C14 120.3(3) . . ?
C22 C23 C24 120.1(3) . . ?
C21 C22 C23 120.0(3) . . ?
C7 C8 C9 121.3(3) . . ?
C34 C35 C36 120.5(4) . . ?
C8 C9 C4 120.0(4) . . ?
C8 C7 C6 119.6(4) . . ?
C37 C38 C39 121.0(4) . . ?
C37 C36 C35 120.6(4) . . ?
C36 C37 C38 119.4(4) . . ?
C7 C6 C5 120.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
